cod-tools →
2.6+dfsg-1 →
armhf → 2019-11-25 12:13:58
sbuild (Debian sbuild) 0.72.0 (25 Oct 2016) on mb-lxc-02
+==============================================================================+
| cod-tools 2.6+dfsg-1 (armhf) Mon, 25 Nov 2019 10:46:46 +0000 |
+==============================================================================+
Package: cod-tools
Version: 2.6+dfsg-1
Source Version: 2.6+dfsg-1
Distribution: bullseye-staging
Machine Architecture: armhf
Host Architecture: armhf
Build Architecture: armhf
I: NOTICE: Log filtering will replace 'var/lib/schroot/mount/bullseye-staging-armhf-sbuild-b2288383-af45-4bbc-b467-2c1dfd0c4161' with '<<CHROOT>>'
+------------------------------------------------------------------------------+
| Update chroot |
+------------------------------------------------------------------------------+
Get:1 http://172.17.0.1/private bullseye-staging InRelease [11.3 kB]
Get:2 http://172.17.0.1/private bullseye-staging/main Sources [11.5 MB]
Get:3 http://172.17.0.1/private bullseye-staging/main armhf Packages [12.9 MB]
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Reading package lists...
W: No sandbox user '_apt' on the system, can not drop privileges
+------------------------------------------------------------------------------+
| Fetch source files |
+------------------------------------------------------------------------------+
Check APT
---------
Checking available source versions...
Download source files with APT
------------------------------
Reading package lists...
NOTICE: 'cod-tools' packaging is maintained in the 'Git' version control system at:
https://salsa.debian.org/science-team/cod-tools.git
Please use:
git clone https://salsa.debian.org/science-team/cod-tools.git
to retrieve the latest (possibly unreleased) updates to the package.
Need to get 24.6 MB of source archives.
Get:1 http://172.17.0.1/private bullseye-staging/main cod-tools 2.6+dfsg-1 (dsc) [3376 B]
Get:2 http://172.17.0.1/private bullseye-staging/main cod-tools 2.6+dfsg-1 (tar) [24.5 MB]
Get:3 http://172.17.0.1/private bullseye-staging/main cod-tools 2.6+dfsg-1 (diff) [14.6 kB]
Fetched 24.6 MB in 5s (4755 kB/s)
Download complete and in download only mode
I: NOTICE: Log filtering will replace 'build/cod-tools-8zivpG/cod-tools-2.6+dfsg' with '<<PKGBUILDDIR>>'
I: NOTICE: Log filtering will replace 'build/cod-tools-8zivpG' with '<<BUILDDIR>>'
+------------------------------------------------------------------------------+
| Install build-essential |
+------------------------------------------------------------------------------+
Setup apt archive
-----------------
Merged Build-Depends: build-essential, fakeroot
Filtered Build-Depends: build-essential, fakeroot
dpkg-deb: building package 'sbuild-build-depends-core-dummy' in '/<<BUILDDIR>>/resolver-pR1L4N/apt_archive/sbuild-build-depends-core-dummy.deb'.
dpkg-scanpackages: warning: Packages in archive but missing from override file:
dpkg-scanpackages: warning: sbuild-build-depends-core-dummy
dpkg-scanpackages: info: Wrote 1 entries to output Packages file.
gpg: keybox '/<<BUILDDIR>>/resolver-pR1L4N/gpg/pubring.kbx' created
gpg: /<<BUILDDIR>>/resolver-pR1L4N/gpg/trustdb.gpg: trustdb created
gpg: key 37145E60F90AF620: public key "Sbuild Signer (Sbuild Build Dependency Archive Key) <buildd-tools-devel@lists.alioth.debian.org>" imported
gpg: Total number processed: 1
gpg: imported: 1
gpg: key 37145E60F90AF620: "Sbuild Signer (Sbuild Build Dependency Archive Key) <buildd-tools-devel@lists.alioth.debian.org>" not changed
gpg: key 37145E60F90AF620: secret key imported
gpg: Total number processed: 1
gpg: unchanged: 1
gpg: secret keys read: 1
gpg: secret keys imported: 1
gpg: using "Sbuild Signer" as default secret key for signing
Ign:1 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ InRelease
Get:2 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Release [957 B]
Get:3 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Release.gpg [370 B]
Get:4 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Sources [349 B]
Get:5 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Packages [430 B]
Fetched 2106 B in 0s (9498 B/s)
Reading package lists...
W: No sandbox user '_apt' on the system, can not drop privileges
Reading package lists...
Install core build dependencies (apt-based resolver)
----------------------------------------------------
Installing build dependencies
Reading package lists...
Building dependency tree...
Reading state information...
The following packages were automatically installed and are no longer required:
libpam-cap netbase
Use 'apt autoremove' to remove them.
The following NEW packages will be installed:
sbuild-build-depends-core-dummy
0 upgraded, 1 newly installed, 0 to remove and 27 not upgraded.
Need to get 852 B of archives.
After this operation, 0 B of additional disk space will be used.
Get:1 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ sbuild-build-depends-core-dummy 0.invalid.0 [852 B]
debconf: delaying package configuration, since apt-utils is not installed
Fetched 852 B in 0s (0 B/s)
Selecting previously unselected package sbuild-build-depends-core-dummy.
(Reading database ... 12227 files and directories currently installed.)
Preparing to unpack .../sbuild-build-depends-core-dummy_0.invalid.0_armhf.deb ...
Unpacking sbuild-build-depends-core-dummy (0.invalid.0) ...
Setting up sbuild-build-depends-core-dummy (0.invalid.0) ...
W: No sandbox user '_apt' on the system, can not drop privileges
+------------------------------------------------------------------------------+
| Check architectures |
+------------------------------------------------------------------------------+
Arch check ok (armhf included in any all)
+------------------------------------------------------------------------------+
| Install package build dependencies |
+------------------------------------------------------------------------------+
Setup apt archive
-----------------
Merged Build-Depends: bison, debhelper-compat (= 12), dh-python, gawk, libcapture-tiny-perl, libcarp-assert-perl, libclone-perl, libdata-compare-perl, libdate-calc-perl, libdatetime-format-rfc3339-perl, libdbd-mysql-perl, libdbd-sqlite3-perl, libdbi-perl, libdigest-sha-perl, libhtml-parser-perl, libjson-perl, liblist-moreutils-perl, libmodule-scandeps-perl, libparse-yapp-perl, libsymspg-dev, libtext-diff-perl, libtext-unidecode-perl, libwww-curl-perl, libxml-simple-perl, moreutils, perl, python3-all-dev, python3-dev, python3-setuptools, swig, tree
Filtered Build-Depends: bison, debhelper-compat (= 12), dh-python, gawk, libcapture-tiny-perl, libcarp-assert-perl, libclone-perl, libdata-compare-perl, libdate-calc-perl, libdatetime-format-rfc3339-perl, libdbd-mysql-perl, libdbd-sqlite3-perl, libdbi-perl, libdigest-sha-perl, libhtml-parser-perl, libjson-perl, liblist-moreutils-perl, libmodule-scandeps-perl, libparse-yapp-perl, libsymspg-dev, libtext-diff-perl, libtext-unidecode-perl, libwww-curl-perl, libxml-simple-perl, moreutils, perl, python3-all-dev, python3-dev, python3-setuptools, swig, tree
dpkg-deb: building package 'sbuild-build-depends-cod-tools-dummy' in '/<<BUILDDIR>>/resolver-pR1L4N/apt_archive/sbuild-build-depends-cod-tools-dummy.deb'.
dpkg-scanpackages: warning: Packages in archive but missing from override file:
dpkg-scanpackages: warning: sbuild-build-depends-cod-tools-dummy sbuild-build-depends-core-dummy
dpkg-scanpackages: info: Wrote 2 entries to output Packages file.
gpg: using "Sbuild Signer" as default secret key for signing
Ign:1 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ InRelease
Get:2 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Release [963 B]
Get:3 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Release.gpg [370 B]
Get:4 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Sources [709 B]
Get:5 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ Packages [788 B]
Fetched 2830 B in 0s (12.5 kB/s)
Reading package lists...
W: No sandbox user '_apt' on the system, can not drop privileges
Reading package lists...
Install cod-tools build dependencies (apt-based resolver)
---------------------------------------------------------
Installing build dependencies
Reading package lists...
Building dependency tree...
Reading state information...
The following packages were automatically installed and are no longer required:
libpam-cap netbase
Use 'apt autoremove' to remove them.
The following additional packages will be installed:
autoconf automake autopoint autotools-dev bison bsdmainutils debhelper
dh-autoreconf dh-python dh-strip-nondeterminism dwz file gawk gettext
gettext-base groff-base intltool-debian libalgorithm-c3-perl
libalgorithm-diff-perl libarchive-zip-perl libb-hooks-endofscope-perl
libb-hooks-op-check-perl libbit-vector-perl libbrotli1 libbsd0
libcapture-tiny-perl libcarp-assert-perl libcarp-clan-perl libclass-c3-perl
libclass-data-inheritable-perl libclass-inspector-perl
libclass-method-modifiers-perl libclass-singleton-perl libclone-perl
libcroco3 libcurl3-gnutls libdata-compare-perl libdata-optlist-perl
libdate-calc-perl libdatetime-format-rfc3339-perl libdatetime-locale-perl
libdatetime-perl libdatetime-timezone-perl libdbd-mysql-perl
libdbd-sqlite3-perl libdbi-perl libdebhelper-perl libdevel-callchecker-perl
libdevel-stacktrace-perl libdynaloader-functions-perl libelf1
libeval-closure-perl libexception-class-perl libexpat1 libexpat1-dev
libexporter-tiny-perl libfile-find-rule-perl libfile-sharedir-perl
libfile-stripnondeterminism-perl libglib2.0-0 libgssapi-krb5-2
libhtml-parser-perl libhtml-tagset-perl libicu63 libio-pty-perl
libipc-run-perl libjson-perl libk5crypto3 libkeyutils1 libkrb5-3
libkrb5support0 liblist-moreutils-perl libmagic-mgc libmagic1 libmariadb3
libmodule-implementation-perl libmodule-runtime-perl libmodule-scandeps-perl
libmpdec2 libmro-compat-perl libnamespace-autoclean-perl
libnamespace-clean-perl libncurses6 libnghttp2-14 libnumber-compare-perl
libpackage-stash-perl libparams-classify-perl libparams-util-perl
libparams-validationcompiler-perl libparse-yapp-perl libpipeline1 libpsl5
libpython3-all-dev libpython3-dev libpython3-stdlib libpython3.7
libpython3.7-dev libpython3.7-minimal libpython3.7-stdlib librole-tiny-perl
librtmp1 libsigsegv2 libspecio-perl libssh2-1 libssl1.1 libsub-exporter-perl
libsub-exporter-progressive-perl libsub-identify-perl libsub-install-perl
libsub-name-perl libsub-override-perl libsub-quote-perl libsymspg-dev
libsymspg1 libtext-diff-perl libtext-glob-perl libtext-unidecode-perl
libtime-duration-perl libtimedate-perl libtinfo5 libtool libtry-tiny-perl
libuchardet0 liburi-perl libvariable-magic-perl libwww-curl-perl
libxml-libxml-perl libxml-namespacesupport-perl libxml-sax-base-perl
libxml-sax-perl libxml-simple-perl libxml2 m4 man-db mariadb-common
mime-support moreutils mysql-common po-debconf python3 python3-all
python3-all-dev python3-dev python3-distutils python3-lib2to3
python3-minimal python3-pkg-resources python3-setuptools python3.7
python3.7-dev python3.7-minimal sensible-utils swig swig3.0 tree ucf
zlib1g-dev
Suggested packages:
autoconf-archive gnu-standards autoconf-doc bison-doc wamerican | wordlist
whois vacation dh-make gawk-doc gettext-doc libasprintf-dev libgettextpo-dev
groff libscalar-properties-perl libmldbm-perl libnet-daemon-perl
libsql-statement-perl krb5-doc krb5-user libdata-dump-perl
libscalar-number-perl libtest-fatal-perl libtool-doc gfortran
| fortran95-compiler gcj-jdk libwww-perl libcurl4-gnutls-dev m4-doc apparmor
less www-browser libmail-box-perl python3-doc python3-tk python3-venv
python-setuptools-doc python3.7-venv python3.7-doc binfmt-support swig-doc
swig-examples swig3.0-examples swig3.0-doc
Recommended packages:
curl | wget | lynx libalgorithm-diff-xs-perl libclass-c3-xs-perl
ca-certificates libdate-calc-xs-perl libdevel-lexalias-perl
libarchive-cpio-perl libglib2.0-data shared-mime-info xdg-user-dirs
libhttp-message-perl libjson-xs-perl krb5-locales libgpm2
libpackage-stash-xs-perl libclass-xsaccessor-perl publicsuffix
libref-util-perl libltdl-dev libwww-perl libxml-sax-expat-perl
libmail-sendmail-perl
The following NEW packages will be installed:
autoconf automake autopoint autotools-dev bison bsdmainutils debhelper
dh-autoreconf dh-python dh-strip-nondeterminism dwz file gawk gettext
gettext-base groff-base intltool-debian libalgorithm-c3-perl
libalgorithm-diff-perl libarchive-zip-perl libb-hooks-endofscope-perl
libb-hooks-op-check-perl libbit-vector-perl libbrotli1 libbsd0
libcapture-tiny-perl libcarp-assert-perl libcarp-clan-perl libclass-c3-perl
libclass-data-inheritable-perl libclass-inspector-perl
libclass-method-modifiers-perl libclass-singleton-perl libclone-perl
libcroco3 libcurl3-gnutls libdata-compare-perl libdata-optlist-perl
libdate-calc-perl libdatetime-format-rfc3339-perl libdatetime-locale-perl
libdatetime-perl libdatetime-timezone-perl libdbd-mysql-perl
libdbd-sqlite3-perl libdbi-perl libdebhelper-perl libdevel-callchecker-perl
libdevel-stacktrace-perl libdynaloader-functions-perl libelf1
libeval-closure-perl libexception-class-perl libexpat1 libexpat1-dev
libexporter-tiny-perl libfile-find-rule-perl libfile-sharedir-perl
libfile-stripnondeterminism-perl libglib2.0-0 libgssapi-krb5-2
libhtml-parser-perl libhtml-tagset-perl libicu63 libio-pty-perl
libipc-run-perl libjson-perl libk5crypto3 libkeyutils1 libkrb5-3
libkrb5support0 liblist-moreutils-perl libmagic-mgc libmagic1 libmariadb3
libmodule-implementation-perl libmodule-runtime-perl libmodule-scandeps-perl
libmpdec2 libmro-compat-perl libnamespace-autoclean-perl
libnamespace-clean-perl libncurses6 libnghttp2-14 libnumber-compare-perl
libpackage-stash-perl libparams-classify-perl libparams-util-perl
libparams-validationcompiler-perl libparse-yapp-perl libpipeline1 libpsl5
libpython3-all-dev libpython3-dev libpython3-stdlib libpython3.7
libpython3.7-dev libpython3.7-minimal libpython3.7-stdlib librole-tiny-perl
librtmp1 libsigsegv2 libspecio-perl libssh2-1 libssl1.1 libsub-exporter-perl
libsub-exporter-progressive-perl libsub-identify-perl libsub-install-perl
libsub-name-perl libsub-override-perl libsub-quote-perl libsymspg-dev
libsymspg1 libtext-diff-perl libtext-glob-perl libtext-unidecode-perl
libtime-duration-perl libtimedate-perl libtinfo5 libtool libtry-tiny-perl
libuchardet0 liburi-perl libvariable-magic-perl libwww-curl-perl
libxml-libxml-perl libxml-namespacesupport-perl libxml-sax-base-perl
libxml-sax-perl libxml-simple-perl libxml2 m4 man-db mariadb-common
mime-support moreutils mysql-common po-debconf python3 python3-all
python3-all-dev python3-dev python3-distutils python3-lib2to3
python3-minimal python3-pkg-resources python3-setuptools python3.7
python3.7-dev python3.7-minimal sbuild-build-depends-cod-tools-dummy
sensible-utils swig swig3.0 tree ucf zlib1g-dev
0 upgraded, 158 newly installed, 0 to remove and 27 not upgraded.
Need to get 79.0 MB of archives.
After this operation, 219 MB of additional disk space will be used.
Get:1 copy:/<<BUILDDIR>>/resolver-pR1L4N/apt_archive ./ sbuild-build-depends-cod-tools-dummy 0.invalid.0 [1072 B]
Get:2 http://172.17.0.1/private bullseye-staging/main armhf libbsd0 armhf 0.10.0-1 [112 kB]
Get:3 http://172.17.0.1/private bullseye-staging/main armhf libtinfo5 armhf 6.1+20191019-1 [316 kB]
Get:4 http://172.17.0.1/private bullseye-staging/main armhf bsdmainutils armhf 11.1.2 [182 kB]
Get:5 http://172.17.0.1/private bullseye-staging/main armhf libuchardet0 armhf 0.0.6-3 [62.2 kB]
Get:6 http://172.17.0.1/private bullseye-staging/main armhf groff-base armhf 1.22.4-3 [782 kB]
Get:7 http://172.17.0.1/private bullseye-staging/main armhf libpipeline1 armhf 1.5.1-2 [26.6 kB]
Get:8 http://172.17.0.1/private bullseye-staging/main armhf man-db armhf 2.9.0-1 [1261 kB]
Get:9 http://172.17.0.1/private bullseye-staging/main armhf libsigsegv2 armhf 2.12-2 [32.3 kB]
Get:10 http://172.17.0.1/private bullseye-staging/main armhf gawk armhf 1:5.0.1+dfsg-1 [540 kB]
Get:11 http://172.17.0.1/private bullseye-staging/main armhf libssl1.1 armhf 1.1.1d-2 [1268 kB]
Get:12 http://172.17.0.1/private bullseye-staging/main armhf libpython3.7-minimal armhf 3.7.5-2 [584 kB]
Get:13 http://172.17.0.1/private bullseye-staging/main armhf libexpat1 armhf 2.2.9-1 [71.5 kB]
Get:14 http://172.17.0.1/private bullseye-staging/main armhf python3.7-minimal armhf 3.7.5-2 [1527 kB]
Get:15 http://172.17.0.1/private bullseye-staging/main armhf python3-minimal armhf 3.7.5-1 [36.6 kB]
Get:16 http://172.17.0.1/private bullseye-staging/main armhf mime-support all 3.64 [37.8 kB]
Get:17 http://172.17.0.1/private bullseye-staging/main armhf libmpdec2 armhf 2.4.2-2 [67.2 kB]
Get:18 http://172.17.0.1/private bullseye-staging/main armhf libpython3.7-stdlib armhf 3.7.5-2 [1668 kB]
Get:19 http://172.17.0.1/private bullseye-staging/main armhf python3.7 armhf 3.7.5-2 [347 kB]
Get:20 http://172.17.0.1/private bullseye-staging/main armhf libpython3-stdlib armhf 3.7.5-1 [20.1 kB]
Get:21 http://172.17.0.1/private bullseye-staging/main armhf python3 armhf 3.7.5-1 [61.5 kB]
Get:22 http://172.17.0.1/private bullseye-staging/main armhf sensible-utils all 0.0.12 [15.8 kB]
Get:23 http://172.17.0.1/private bullseye-staging/main armhf libmagic-mgc armhf 1:5.37-6 [253 kB]
Get:24 http://172.17.0.1/private bullseye-staging/main armhf libmagic1 armhf 1:5.37-6 [111 kB]
Get:25 http://172.17.0.1/private bullseye-staging/main armhf file armhf 1:5.37-6 [66.2 kB]
Get:26 http://172.17.0.1/private bullseye-staging/main armhf gettext-base armhf 0.19.8.1-9 [117 kB]
Get:27 http://172.17.0.1/private bullseye-staging/main armhf ucf all 3.0038+nmu1 [69.0 kB]
Get:28 http://172.17.0.1/private bullseye-staging/main armhf m4 armhf 1.4.18-4 [185 kB]
Get:29 http://172.17.0.1/private bullseye-staging/main armhf autoconf all 2.69-11 [341 kB]
Get:30 http://172.17.0.1/private bullseye-staging/main armhf autotools-dev all 20180224.1 [77.0 kB]
Get:31 http://172.17.0.1/private bullseye-staging/main armhf automake all 1:1.16.1-4 [771 kB]
Get:32 http://172.17.0.1/private bullseye-staging/main armhf autopoint all 0.19.8.1-9 [434 kB]
Get:33 http://172.17.0.1/private bullseye-staging/main armhf bison armhf 2:3.4.2+dfsg-1 [869 kB]
Get:34 http://172.17.0.1/private bullseye-staging/main armhf libtool all 2.4.6-11 [547 kB]
Get:35 http://172.17.0.1/private bullseye-staging/main armhf dh-autoreconf all 19 [16.9 kB]
Get:36 http://172.17.0.1/private bullseye-staging/main armhf libdebhelper-perl all 12.7.1 [173 kB]
Get:37 http://172.17.0.1/private bullseye-staging/main armhf libarchive-zip-perl all 1.67-1 [104 kB]
Get:38 http://172.17.0.1/private bullseye-staging/main armhf libsub-override-perl all 0.09-2 [10.2 kB]
Get:39 http://172.17.0.1/private bullseye-staging/main armhf libfile-stripnondeterminism-perl all 1.6.3-1 [23.6 kB]
Get:40 http://172.17.0.1/private bullseye-staging/main armhf dh-strip-nondeterminism all 1.6.3-1 [14.6 kB]
Get:41 http://172.17.0.1/private bullseye-staging/main armhf libelf1 armhf 0.176-1.1 [158 kB]
Get:42 http://172.17.0.1/private bullseye-staging/main armhf dwz armhf 0.13-2 [136 kB]
Get:43 http://172.17.0.1/private bullseye-staging/main armhf libglib2.0-0 armhf 2.62.2-3 [1137 kB]
Get:44 http://172.17.0.1/private bullseye-staging/main armhf libicu63 armhf 63.2-2 [7974 kB]
Get:45 http://172.17.0.1/private bullseye-staging/main armhf libxml2 armhf 2.9.4+dfsg1-8 [593 kB]
Get:46 http://172.17.0.1/private bullseye-staging/main armhf libcroco3 armhf 0.6.13-1 [133 kB]
Get:47 http://172.17.0.1/private bullseye-staging/main armhf libncurses6 armhf 6.1+20191019-1 [79.5 kB]
Get:48 http://172.17.0.1/private bullseye-staging/main armhf gettext armhf 0.19.8.1-9 [1219 kB]
Get:49 http://172.17.0.1/private bullseye-staging/main armhf intltool-debian all 0.35.0+20060710.5 [26.8 kB]
Get:50 http://172.17.0.1/private bullseye-staging/main armhf po-debconf all 1.0.21 [248 kB]
Get:51 http://172.17.0.1/private bullseye-staging/main armhf debhelper all 12.7.1 [997 kB]
Get:52 http://172.17.0.1/private bullseye-staging/main armhf python3-lib2to3 all 3.8.0-1 [78.3 kB]
Get:53 http://172.17.0.1/private bullseye-staging/main armhf python3-distutils all 3.8.0-1 [145 kB]
Get:54 http://172.17.0.1/private bullseye-staging/main armhf dh-python all 4.20191017 [94.4 kB]
Get:55 http://172.17.0.1/private bullseye-staging/main armhf libalgorithm-c3-perl all 0.10-1 [12.0 kB]
Get:56 http://172.17.0.1/private bullseye-staging/main armhf libalgorithm-diff-perl all 1.19.03-2 [47.9 kB]
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Get:58 http://172.17.0.1/private bullseye-staging/main armhf libdynaloader-functions-perl all 0.003-1 [12.6 kB]
Get:59 http://172.17.0.1/private bullseye-staging/main armhf libdevel-callchecker-perl armhf 0.008-1+b1 [15.7 kB]
Get:60 http://172.17.0.1/private bullseye-staging/main armhf libparams-classify-perl armhf 0.015-1+b2 [24.4 kB]
Get:61 http://172.17.0.1/private bullseye-staging/main armhf libmodule-runtime-perl all 0.016-1 [19.4 kB]
Get:62 http://172.17.0.1/private bullseye-staging/main armhf libtry-tiny-perl all 0.30-1 [23.3 kB]
Get:63 http://172.17.0.1/private bullseye-staging/main armhf libmodule-implementation-perl all 0.09-1 [12.9 kB]
Get:64 http://172.17.0.1/private bullseye-staging/main armhf libsub-exporter-progressive-perl all 0.001013-1 [7588 B]
Get:65 http://172.17.0.1/private bullseye-staging/main armhf libvariable-magic-perl armhf 0.62-1+b2 [43.6 kB]
Get:66 http://172.17.0.1/private bullseye-staging/main armhf libb-hooks-endofscope-perl all 0.24-1 [18.6 kB]
Get:67 http://172.17.0.1/private bullseye-staging/main armhf libcarp-clan-perl all 6.08-1 [15.6 kB]
Get:68 http://172.17.0.1/private bullseye-staging/main armhf libbit-vector-perl armhf 7.4-1+b6 [140 kB]
Get:69 http://172.17.0.1/private bullseye-staging/main armhf libbrotli1 armhf 1.0.7-5 [257 kB]
Get:70 http://172.17.0.1/private bullseye-staging/main armhf libcapture-tiny-perl all 0.48-1 [26.0 kB]
Get:71 http://172.17.0.1/private bullseye-staging/main armhf libcarp-assert-perl all 0.21-1 [18.2 kB]
Get:72 http://172.17.0.1/private bullseye-staging/main armhf libclass-c3-perl all 0.34-1 [22.4 kB]
Get:73 http://172.17.0.1/private bullseye-staging/main armhf libclass-data-inheritable-perl all 0.08-3 [8588 B]
Get:74 http://172.17.0.1/private bullseye-staging/main armhf libclass-inspector-perl all 1.36-1 [19.6 kB]
Get:75 http://172.17.0.1/private bullseye-staging/main armhf libclass-method-modifiers-perl all 2.13-1 [19.2 kB]
Get:76 http://172.17.0.1/private bullseye-staging/main armhf libclass-singleton-perl all 1.5-1 [13.5 kB]
Get:77 http://172.17.0.1/private bullseye-staging/main armhf libclone-perl armhf 0.41-1+b2 [14.0 kB]
Get:78 http://172.17.0.1/private bullseye-staging/main armhf libkeyutils1 armhf 1.6-6 [14.0 kB]
Get:79 http://172.17.0.1/private bullseye-staging/main armhf libkrb5support0 armhf 1.17-6+b1 [61.5 kB]
Get:80 http://172.17.0.1/private bullseye-staging/main armhf libk5crypto3 armhf 1.17-6+b1 [112 kB]
Get:81 http://172.17.0.1/private bullseye-staging/main armhf libkrb5-3 armhf 1.17-6+b1 [316 kB]
Get:82 http://172.17.0.1/private bullseye-staging/main armhf libgssapi-krb5-2 armhf 1.17-6+b1 [134 kB]
Get:83 http://172.17.0.1/private bullseye-staging/main armhf libnghttp2-14 armhf 1.40.0-1 [73.9 kB]
Get:84 http://172.17.0.1/private bullseye-staging/main armhf libpsl5 armhf 0.20.2-2 [52.6 kB]
Get:85 http://172.17.0.1/private bullseye-staging/main armhf librtmp1 armhf 2.4+20151223.gitfa8646d.1-2+b1 [54.3 kB]
Get:86 http://172.17.0.1/private bullseye-staging/main armhf libssh2-1 armhf 1.8.0-2.1 [126 kB]
Get:87 http://172.17.0.1/private bullseye-staging/main armhf libcurl3-gnutls armhf 7.66.0-1+b1 [295 kB]
Get:88 http://172.17.0.1/private bullseye-staging/main armhf libnumber-compare-perl all 0.03-1 [7642 B]
Get:89 http://172.17.0.1/private bullseye-staging/main armhf libtext-glob-perl all 0.10-1 [8362 B]
Get:90 http://172.17.0.1/private bullseye-staging/main armhf libfile-find-rule-perl all 0.34-1 [30.6 kB]
Get:91 http://172.17.0.1/private bullseye-staging/main armhf libdata-compare-perl all 1.26-1 [20.1 kB]
Get:92 http://172.17.0.1/private bullseye-staging/main armhf libparams-util-perl armhf 1.07-3+b4 [21.8 kB]
Get:93 http://172.17.0.1/private bullseye-staging/main armhf libsub-install-perl all 0.928-1 [11.4 kB]
Get:94 http://172.17.0.1/private bullseye-staging/main armhf libdata-optlist-perl all 0.110-1 [10.6 kB]
Get:95 http://172.17.0.1/private bullseye-staging/main armhf libdate-calc-perl all 6.4-1 [194 kB]
Get:96 http://172.17.0.1/private bullseye-staging/main armhf libfile-sharedir-perl all 1.116-2 [16.7 kB]
Get:97 http://172.17.0.1/private bullseye-staging/main armhf libpackage-stash-perl all 0.38-1 [21.7 kB]
Get:98 http://172.17.0.1/private bullseye-staging/main armhf libsub-identify-perl armhf 0.14-1+b2 [11.6 kB]
Get:99 http://172.17.0.1/private bullseye-staging/main armhf libsub-name-perl armhf 0.26-1 [13.0 kB]
Get:100 http://172.17.0.1/private bullseye-staging/main armhf libnamespace-clean-perl all 0.27-1 [17.3 kB]
Get:101 http://172.17.0.1/private bullseye-staging/main armhf libnamespace-autoclean-perl all 0.29-1 [15.0 kB]
Get:102 http://172.17.0.1/private bullseye-staging/main armhf libsub-exporter-perl all 0.987-1 [47.2 kB]
Get:103 http://172.17.0.1/private bullseye-staging/main armhf libeval-closure-perl all 0.14-1 [11.5 kB]
Get:104 http://172.17.0.1/private bullseye-staging/main armhf libdevel-stacktrace-perl all 2.0400-1 [28.6 kB]
Get:105 http://172.17.0.1/private bullseye-staging/main armhf libexception-class-perl all 1.44-1 [32.3 kB]
Get:106 http://172.17.0.1/private bullseye-staging/main armhf libparams-validationcompiler-perl all 0.30-1 [31.6 kB]
Get:107 http://172.17.0.1/private bullseye-staging/main armhf libmro-compat-perl all 0.13-1 [12.2 kB]
Get:108 http://172.17.0.1/private bullseye-staging/main armhf librole-tiny-perl all 2.001004-1 [20.8 kB]
Get:109 http://172.17.0.1/private bullseye-staging/main armhf libsub-quote-perl all 2.006006-1 [21.0 kB]
Get:110 http://172.17.0.1/private bullseye-staging/main armhf libspecio-perl all 0.44-1 [142 kB]
Get:111 http://172.17.0.1/private bullseye-staging/main armhf libdatetime-locale-perl all 1:1.25-1 [2367 kB]
Get:112 http://172.17.0.1/private bullseye-staging/main armhf libdatetime-timezone-perl all 1:2.38-1+2019c [278 kB]
Get:113 http://172.17.0.1/private bullseye-staging/main armhf libdatetime-perl armhf 2:1.51-1+b1 [120 kB]
Get:114 http://172.17.0.1/private bullseye-staging/main armhf libdatetime-format-rfc3339-perl all 1.2.0-1 [10.4 kB]
Get:115 http://172.17.0.1/private bullseye-staging/main armhf libdbi-perl armhf 1.642-1+b3 [767 kB]
Get:116 http://172.17.0.1/private bullseye-staging/main armhf mysql-common all 5.8+1.0.5 [7324 B]
Get:117 http://172.17.0.1/private bullseye-staging/main armhf mariadb-common all 1:10.3.20-1 [32.0 kB]
Get:118 http://172.17.0.1/private bullseye-staging/main armhf libmariadb3 armhf 1:10.3.20-1 [158 kB]
Get:119 http://172.17.0.1/private bullseye-staging/main armhf libdbd-mysql-perl armhf 4.050-3 [114 kB]
Get:120 http://172.17.0.1/private bullseye-staging/main armhf libdbd-sqlite3-perl armhf 1.64-1+b1 [170 kB]
Get:121 http://172.17.0.1/private bullseye-staging/main armhf libexpat1-dev armhf 2.2.9-1 [119 kB]
Get:122 http://172.17.0.1/private bullseye-staging/main armhf libexporter-tiny-perl all 1.002001-1 [36.9 kB]
Get:123 http://172.17.0.1/private bullseye-staging/main armhf libhtml-tagset-perl all 3.20-4 [13.0 kB]
Get:124 http://172.17.0.1/private bullseye-staging/main armhf liburi-perl all 1.76-1 [89.9 kB]
Get:125 http://172.17.0.1/private bullseye-staging/main armhf libhtml-parser-perl armhf 3.72-3+b5 [101 kB]
Get:126 http://172.17.0.1/private bullseye-staging/main armhf libio-pty-perl armhf 1:1.08-1.1+b6 [32.9 kB]
Get:127 http://172.17.0.1/private bullseye-staging/main armhf libipc-run-perl all 20180523.0-2 [101 kB]
Get:128 http://172.17.0.1/private bullseye-staging/main armhf libjson-perl all 4.02000-1 [88.8 kB]
Get:129 http://172.17.0.1/private bullseye-staging/main armhf liblist-moreutils-perl armhf 0.416-1+b5 [59.8 kB]
Get:130 http://172.17.0.1/private bullseye-staging/main armhf libmodule-scandeps-perl all 1.27-1 [44.0 kB]
Get:131 http://172.17.0.1/private bullseye-staging/main armhf libparse-yapp-perl all 1.21-2 [46.9 kB]
Get:132 http://172.17.0.1/private bullseye-staging/main armhf libpython3.7 armhf 3.7.5-2 [1252 kB]
Get:133 http://172.17.0.1/private bullseye-staging/main armhf libpython3.7-dev armhf 3.7.5-2 [40.2 MB]
Get:134 http://172.17.0.1/private bullseye-staging/main armhf libpython3-dev armhf 3.7.5-1 [20.1 kB]
Get:135 http://172.17.0.1/private bullseye-staging/main armhf libpython3-all-dev armhf 3.7.5-1 [1068 B]
Get:136 http://172.17.0.1/private bullseye-staging/main armhf libsymspg1 armhf 1.14.1-3 [77.1 kB]
Get:137 http://172.17.0.1/private bullseye-staging/main armhf libsymspg-dev armhf 1.14.1-3 [86.0 kB]
Get:138 http://172.17.0.1/private bullseye-staging/main armhf libtext-diff-perl all 1.45-1 [27.7 kB]
Get:139 http://172.17.0.1/private bullseye-staging/main armhf libtext-unidecode-perl all 1.30-1 [103 kB]
Get:140 http://172.17.0.1/private bullseye-staging/main armhf libtime-duration-perl all 1.21-1 [13.7 kB]
Get:141 http://172.17.0.1/private bullseye-staging/main armhf libtimedate-perl all 2.3000-2 [42.2 kB]
Get:142 http://172.17.0.1/private bullseye-staging/main armhf libwww-curl-perl armhf 4.17-6+b2 [58.0 kB]
Get:143 http://172.17.0.1/private bullseye-staging/main armhf libxml-namespacesupport-perl all 1.12-1 [14.8 kB]
Get:144 http://172.17.0.1/private bullseye-staging/main armhf libxml-sax-base-perl all 1.09-1 [20.4 kB]
Get:145 http://172.17.0.1/private bullseye-staging/main armhf libxml-sax-perl all 1.02+dfsg-1 [59.0 kB]
Get:146 http://172.17.0.1/private bullseye-staging/main armhf libxml-libxml-perl armhf 2.0134+dfsg-1+b1 [328 kB]
Get:147 http://172.17.0.1/private bullseye-staging/main armhf libxml-simple-perl all 2.25-1 [72.0 kB]
Get:148 http://172.17.0.1/private bullseye-staging/main armhf moreutils armhf 0.63-1+b3 [69.7 kB]
Get:149 http://172.17.0.1/private bullseye-staging/main armhf python3-all armhf 3.7.5-1 [1064 B]
Get:150 http://172.17.0.1/private bullseye-staging/main armhf zlib1g-dev armhf 1:1.2.11.dfsg-1 [206 kB]
Get:151 http://172.17.0.1/private bullseye-staging/main armhf python3.7-dev armhf 3.7.5-2 [513 kB]
Get:152 http://172.17.0.1/private bullseye-staging/main armhf python3-dev armhf 3.7.5-1 [1272 B]
Get:153 http://172.17.0.1/private bullseye-staging/main armhf python3-all-dev armhf 3.7.5-1 [1064 B]
Get:154 http://172.17.0.1/private bullseye-staging/main armhf python3-pkg-resources all 41.2.0-1 [154 kB]
Get:155 http://172.17.0.1/private bullseye-staging/main armhf python3-setuptools all 41.2.0-1 [307 kB]
Get:156 http://172.17.0.1/private bullseye-staging/main armhf swig3.0 armhf 3.0.12-2.2 [1242 kB]
Get:157 http://172.17.0.1/private bullseye-staging/main armhf swig armhf 3.0.12-2.2 [310 kB]
Get:158 http://172.17.0.1/private bullseye-staging/main armhf tree armhf 1.8.0-1 [43.5 kB]
debconf: delaying package configuration, since apt-utils is not installed
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Setting up libpipeline1:armhf (1.5.1-2) ...
Setting up mysql-common (5.8+1.0.5) ...
update-alternatives: using /etc/mysql/my.cnf.fallback to provide /etc/mysql/my.cnf (my.cnf) in auto mode
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Setting up gawk (1:5.0.1+dfsg-1) ...
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No schema files found: doing nothing.
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Setting up mariadb-common (1:10.3.20-1) ...
update-alternatives: using /etc/mysql/mariadb.cnf to provide /etc/mysql/my.cnf (my.cnf) in auto mode
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Setting up libncurses6:armhf (6.1+20191019-1) ...
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Setting up zlib1g-dev:armhf (1:1.2.11.dfsg-1) ...
Setting up sensible-utils (0.0.12) ...
Setting up libuchardet0:armhf (0.0.6-3) ...
Setting up libjson-perl (4.02000-1) ...
Setting up bison (2:3.4.2+dfsg-1) ...
update-alternatives: using /usr/bin/bison.yacc to provide /usr/bin/yacc (yacc) in auto mode
Setting up librole-tiny-perl (2.001004-1) ...
Setting up libfile-sharedir-perl (1.116-2) ...
Setting up libsub-override-perl (0.09-2) ...
Setting up libcarp-clan-perl (6.08-1) ...
Setting up libssh2-1:armhf (1.8.0-2.1) ...
Setting up libsub-quote-perl (2.006006-1) ...
Setting up libdevel-stacktrace-perl (2.0400-1) ...
Setting up libkrb5-3:armhf (1.17-6+b1) ...
Setting up libmpdec2:armhf (2.4.2-2) ...
Setting up libexporter-tiny-perl (1.002001-1) ...
Setting up libtext-unidecode-perl (1.30-1) ...
Setting up libbsd0:armhf (0.10.0-1) ...
Setting up libtinfo5:armhf (6.1+20191019-1) ...
Setting up libelf1:armhf (0.176-1.1) ...
Setting up libxml2:armhf (2.9.4+dfsg1-8) ...
Setting up libmodule-scandeps-perl (1.27-1) ...
Setting up liburi-perl (1.76-1) ...
Setting up libcarp-assert-perl (0.21-1) ...
Setting up libdbi-perl:armhf (1.642-1+b3) ...
Setting up automake (1:1.16.1-4) ...
update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode
Setting up libfile-stripnondeterminism-perl (1.6.3-1) ...
Setting up libpython3.7-stdlib:armhf (3.7.5-2) ...
Setting up swig (3.0.12-2.2) ...
Setting up moreutils (0.63-1+b3) ...
Setting up libsymspg-dev:armhf (1.14.1-3) ...
Setting up libpython3.7:armhf (3.7.5-2) ...
Setting up libtool (2.4.6-11) ...
Setting up liblist-moreutils-perl (0.416-1+b5) ...
Setting up libpython3.7-dev:armhf (3.7.5-2) ...
Setting up libexception-class-perl (1.44-1) ...
Setting up libclass-c3-perl (0.34-1) ...
Setting up libdevel-callchecker-perl (0.008-1+b1) ...
Setting up libbit-vector-perl (7.4-1+b6) ...
Setting up libdata-compare-perl (1.26-1) ...
Setting up bsdmainutils (11.1.2) ...
update-alternatives: using /usr/bin/bsd-write to provide /usr/bin/write (write) in auto mode
update-alternatives: using /usr/bin/bsd-from to provide /usr/bin/from (from) in auto mode
Setting up libgssapi-krb5-2:armhf (1.17-6+b1) ...
Setting up libdbd-mysql-perl:armhf (4.050-3) ...
Setting up libdata-optlist-perl (0.110-1) ...
Setting up libcroco3:armhf (0.6.13-1) ...
Setting up ucf (3.0038+nmu1) ...
Setting up dh-strip-nondeterminism (1.6.3-1) ...
Setting up dwz (0.13-2) ...
Setting up groff-base (1.22.4-3) ...
Setting up libhtml-parser-perl (3.72-3+b5) ...
Setting up libdbd-sqlite3-perl:armhf (1.64-1+b1) ...
Setting up libmro-compat-perl (0.13-1) ...
Setting up libsub-exporter-perl (0.987-1) ...
Setting up libpython3-stdlib:armhf (3.7.5-1) ...
Setting up libeval-closure-perl (0.14-1) ...
Setting up python3.7 (3.7.5-2) ...
Setting up libparams-validationcompiler-perl (0.30-1) ...
Setting up gettext (0.19.8.1-9) ...
Setting up libpython3-dev:armhf (3.7.5-1) ...
Setting up libdate-calc-perl (6.4-1) ...
Setting up libparams-classify-perl (0.015-1+b2) ...
Setting up libcurl3-gnutls:armhf (7.66.0-1+b1) ...
Setting up python3 (3.7.5-1) ...
Setting up man-db (2.9.0-1) ...
Not building database; man-db/auto-update is not 'true'.
Setting up libxml-sax-perl (1.02+dfsg-1) ...
update-perl-sax-parsers: Registering Perl SAX parser XML::SAX::PurePerl with priority 10...
update-perl-sax-parsers: Updating overall Perl SAX parser modules info file...
Creating config file /etc/perl/XML/SAX/ParserDetails.ini with new version
Setting up python3.7-dev (3.7.5-2) ...
Setting up intltool-debian (0.35.0+20060710.5) ...
Setting up libmodule-runtime-perl (0.016-1) ...
Setting up libpython3-all-dev:armhf (3.7.5-1) ...
Setting up libxml-libxml-perl (2.0134+dfsg-1+b1) ...
update-perl-sax-parsers: Registering Perl SAX parser XML::LibXML::SAX::Parser with priority 50...
update-perl-sax-parsers: Registering Perl SAX parser XML::LibXML::SAX with priority 50...
update-perl-sax-parsers: Updating overall Perl SAX parser modules info file...
Replacing config file /etc/perl/XML/SAX/ParserDetails.ini with new version
Setting up python3-lib2to3 (3.8.0-1) ...
Setting up python3-pkg-resources (41.2.0-1) ...
Setting up python3-distutils (3.8.0-1) ...
Setting up dh-python (4.20191017) ...
Setting up python3-setuptools (41.2.0-1) ...
Setting up libmodule-implementation-perl (0.09-1) ...
Setting up libpackage-stash-perl (0.38-1) ...
Setting up po-debconf (1.0.21) ...
Setting up python3-all (3.7.5-1) ...
Setting up libwww-curl-perl (4.17-6+b2) ...
Setting up libspecio-perl (0.44-1) ...
Setting up python3-dev (3.7.5-1) ...
Setting up libxml-simple-perl (2.25-1) ...
Setting up libb-hooks-endofscope-perl (0.24-1) ...
Setting up python3-all-dev (3.7.5-1) ...
Setting up libnamespace-clean-perl (0.27-1) ...
Setting up libnamespace-autoclean-perl (0.29-1) ...
Setting up libdatetime-locale-perl (1:1.25-1) ...
Setting up libdatetime-timezone-perl (1:2.38-1+2019c) ...
Setting up libdatetime-perl:armhf (2:1.51-1+b1) ...
Setting up libdatetime-format-rfc3339-perl (1.2.0-1) ...
Setting up dh-autoreconf (19) ...
Setting up debhelper (12.7.1) ...
Setting up sbuild-build-depends-cod-tools-dummy (0.invalid.0) ...
Processing triggers for libc-bin (2.29-2+rpi1) ...
W: No sandbox user '_apt' on the system, can not drop privileges
+------------------------------------------------------------------------------+
| Build environment |
+------------------------------------------------------------------------------+
Kernel: Linux 4.15.0-58-generic armhf (armv8l)
Toolchain package versions: binutils_2.33.1-2+rpi1 dpkg-dev_1.19.7 g++-9_9.2.1-17+rpi1 gcc-9_9.2.1-17+rpi1 libc6-dev_2.29-2+rpi1 libstdc++-9-dev_9.2.1-17+rpi1 libstdc++6_9.2.1-17+rpi1 linux-libc-dev_5.2.17-1+rpi1+b2
Package versions: adduser_3.118 apt_1.8.4 autoconf_2.69-11 automake_1:1.16.1-4 autopoint_0.19.8.1-9 autotools-dev_20180224.1 base-files_11+rpi1 base-passwd_3.5.46 bash_5.0-5 binutils_2.33.1-2+rpi1 binutils-arm-linux-gnueabihf_2.33.1-2+rpi1 binutils-common_2.33.1-2+rpi1 bison_2:3.4.2+dfsg-1 bsdmainutils_11.1.2 bsdutils_1:2.34-0.1 build-essential_12.8 bzip2_1.0.8-2 coreutils_8.30-3 cpp_4:9.2.1-3+rpi1 cpp-9_9.2.1-17+rpi1 dash_0.5.10.2-6 debconf_1.5.73 debhelper_12.7.1 debianutils_4.9 dh-autoreconf_19 dh-python_4.20191017 dh-strip-nondeterminism_1.6.3-1 diffutils_1:3.7-3 dirmngr_2.2.17-3+b1 dpkg_1.19.7 dpkg-dev_1.19.7 dwz_0.13-2 e2fsprogs_1.45.4-1 fakeroot_1.24-1 fdisk_2.34-0.1 file_1:5.37-6 findutils_4.7.0-1 g++_4:9.2.1-3+rpi1 g++-9_9.2.1-17+rpi1 gawk_1:5.0.1+dfsg-1 gcc_4:9.2.1-3+rpi1 gcc-4.9-base_4.9.4-2+rpi1+b19 gcc-5-base_5.5.0-8 gcc-6-base_6.5.0-1+rpi1+b3 gcc-9_9.2.1-17+rpi1 gcc-9-base_9.2.1-17+rpi1 gettext_0.19.8.1-9 gettext-base_0.19.8.1-9 gnupg_2.2.17-3 gnupg-l10n_2.2.17-3 gnupg-utils_2.2.17-3+b1 gpg_2.2.17-3+b1 gpg-agent_2.2.17-3+b1 gpg-wks-client_2.2.17-3+b1 gpg-wks-server_2.2.17-3+b1 gpgconf_2.2.17-3+b1 gpgsm_2.2.17-3+b1 gpgv_2.2.17-3+b1 grep_3.3-1 groff-base_1.22.4-3 gzip_1.9-3 hostname_3.23 init-system-helpers_1.57 intltool-debian_0.35.0+20060710.5 iputils-ping_3:20190709-2 libacl1_2.2.53-5 libalgorithm-c3-perl_0.10-1 libalgorithm-diff-perl_1.19.03-2 libapt-pkg5.0_1.8.4 libarchive-zip-perl_1.67-1 libasan5_9.2.1-17+rpi1 libassuan0_2.5.3-7 libatomic1_9.2.1-17+rpi1 libattr1_1:2.4.48-5 libaudit-common_1:2.8.5-2 libaudit1_1:2.8.5-2 libb-hooks-endofscope-perl_0.24-1 libb-hooks-op-check-perl_0.22-1+b3 libbinutils_2.33.1-2+rpi1 libbit-vector-perl_7.4-1+b6 libblkid1_2.34-0.1 libbrotli1_1.0.7-5 libbsd0_0.10.0-1 libbz2-1.0_1.0.8-2 libc-bin_2.29-2+rpi1 libc-dev-bin_2.29-2+rpi1 libc6_2.29-2+rpi1 libc6-dev_2.29-2+rpi1 libcap-ng0_0.7.9-2.1 libcap2_1:2.27-1 libcap2-bin_1:2.27-1 libcapture-tiny-perl_0.48-1 libcarp-assert-perl_0.21-1 libcarp-clan-perl_6.08-1 libcc1-0_9.2.1-17+rpi1 libclass-c3-perl_0.34-1 libclass-data-inheritable-perl_0.08-3 libclass-inspector-perl_1.36-1 libclass-method-modifiers-perl_2.13-1 libclass-singleton-perl_1.5-1 libclone-perl_0.41-1+b2 libcom-err2_1.45.4-1 libcroco3_0.6.13-1 libcurl3-gnutls_7.66.0-1+b1 libdata-compare-perl_1.26-1 libdata-optlist-perl_0.110-1 libdate-calc-perl_6.4-1 libdatetime-format-rfc3339-perl_1.2.0-1 libdatetime-locale-perl_1:1.25-1 libdatetime-perl_2:1.51-1+b1 libdatetime-timezone-perl_1:2.38-1+2019c libdb5.3_5.3.28+dfsg1-0.6 libdbd-mysql-perl_4.050-3 libdbd-sqlite3-perl_1.64-1+b1 libdbi-perl_1.642-1+b3 libdebconfclient0_0.250 libdebhelper-perl_12.7.1 libdevel-callchecker-perl_0.008-1+b1 libdevel-stacktrace-perl_2.0400-1 libdpkg-perl_1.19.7 libdynaloader-functions-perl_0.003-1 libelf1_0.176-1.1 libeval-closure-perl_0.14-1 libexception-class-perl_1.44-1 libexpat1_2.2.9-1 libexpat1-dev_2.2.9-1 libexporter-tiny-perl_1.002001-1 libext2fs2_1.45.4-1 libfakeroot_1.24-1 libfdisk1_2.34-0.1 libffi6_3.2.1-9 libfile-find-rule-perl_0.34-1 libfile-sharedir-perl_1.116-2 libfile-stripnondeterminism-perl_1.6.3-1 libgcc-9-dev_9.2.1-17+rpi1 libgcc1_1:9.2.1-17+rpi1 libgcrypt20_1.8.5-3 libgdbm-compat4_1.18.1-5 libgdbm6_1.18.1-5 libglib2.0-0_2.62.2-3 libgmp10_2:6.1.2+dfsg-4 libgnutls30_3.6.10-4 libgomp1_9.2.1-17+rpi1 libgpg-error0_1.36-7 libgssapi-krb5-2_1.17-6+b1 libhogweed5_3.5.1+really3.5.1-2 libhtml-parser-perl_3.72-3+b5 libhtml-tagset-perl_3.20-4 libicu63_63.2-2 libidn2-0_2.2.0-2 libio-pty-perl_1:1.08-1.1+b6 libipc-run-perl_20180523.0-2 libisl19_0.20-2 libisl21_0.21-2 libjson-perl_4.02000-1 libk5crypto3_1.17-6+b1 libkeyutils1_1.6-6 libkrb5-3_1.17-6+b1 libkrb5support0_1.17-6+b1 libksba8_1.3.5-2 libldap-2.4-2_2.4.48+dfsg-1+b2 libldap-common_2.4.48+dfsg-1 liblist-moreutils-perl_0.416-1+b5 liblz4-1_1.9.2-1 liblzma5_5.2.4-1 libmagic-mgc_1:5.37-6 libmagic1_1:5.37-6 libmariadb3_1:10.3.20-1 libmodule-implementation-perl_0.09-1 libmodule-runtime-perl_0.016-1 libmodule-scandeps-perl_1.27-1 libmount1_2.34-0.1 libmpc3_1.1.0-1 libmpdec2_2.4.2-2 libmpfr6_4.0.2-1 libmro-compat-perl_0.13-1 libnamespace-autoclean-perl_0.29-1 libnamespace-clean-perl_0.27-1 libncurses6_6.1+20191019-1 libncursesw6_6.1+20191019-1 libnettle7_3.5.1+really3.5.1-2 libnghttp2-14_1.40.0-1 libnpth0_1.6-1 libnumber-compare-perl_0.03-1 libp11-kit0_0.23.18.1-2 libpackage-stash-perl_0.38-1 libpam-cap_1:2.27-1 libpam-modules_1.3.1-5 libpam-modules-bin_1.3.1-5 libpam-runtime_1.3.1-5 libpam0g_1.3.1-5 libparams-classify-perl_0.015-1+b2 libparams-util-perl_1.07-3+b4 libparams-validationcompiler-perl_0.30-1 libparse-yapp-perl_1.21-2 libpcre2-8-0_10.32-5 libpcre3_2:8.39-12 libperl5.30_5.30.0-9 libpipeline1_1.5.1-2 libpsl5_0.20.2-2 libpython3-all-dev_3.7.5-1 libpython3-dev_3.7.5-1 libpython3-stdlib_3.7.5-1 libpython3.7_3.7.5-2 libpython3.7-dev_3.7.5-2 libpython3.7-minimal_3.7.5-2 libpython3.7-stdlib_3.7.5-2 libreadline7_7.0-5 libreadline8_8.0-3 librole-tiny-perl_2.001004-1 librtmp1_2.4+20151223.gitfa8646d.1-2+b1 libsasl2-2_2.1.27+dfsg-1+b1 libsasl2-modules-db_2.1.27+dfsg-1+b1 libseccomp2_2.4.1-2+rpi1 libselinux1_2.9-2 libsemanage-common_2.9-3 libsemanage1_2.9-3 libsepol1_2.9-2 libsigsegv2_2.12-2 libsmartcols1_2.34-0.1 libspecio-perl_0.44-1 libsqlite3-0_3.30.1-1 libss2_1.45.4-1 libssh2-1_1.8.0-2.1 libssl1.1_1.1.1d-2 libstdc++-9-dev_9.2.1-17+rpi1 libstdc++6_9.2.1-17+rpi1 libsub-exporter-perl_0.987-1 libsub-exporter-progressive-perl_0.001013-1 libsub-identify-perl_0.14-1+b2 libsub-install-perl_0.928-1 libsub-name-perl_0.26-1 libsub-override-perl_0.09-2 libsub-quote-perl_2.006006-1 libsymspg-dev_1.14.1-3 libsymspg1_1.14.1-3 libsystemd0_242-7+rpi1 libtasn1-6_4.14-3 libtext-diff-perl_1.45-1 libtext-glob-perl_0.10-1 libtext-unidecode-perl_1.30-1 libtime-duration-perl_1.21-1 libtimedate-perl_2.3000-2 libtinfo5_6.1+20191019-1 libtinfo6_6.1+20191019-1 libtool_2.4.6-11 libtry-tiny-perl_0.30-1 libubsan1_9.2.1-17+rpi1 libuchardet0_0.0.6-3 libudev1_242-7+rpi1 libunistring2_0.9.10-2 liburi-perl_1.76-1 libuuid1_2.34-0.1 libvariable-magic-perl_0.62-1+b2 libwww-curl-perl_4.17-6+b2 libxml-libxml-perl_2.0134+dfsg-1+b1 libxml-namespacesupport-perl_1.12-1 libxml-sax-base-perl_1.09-1 libxml-sax-perl_1.02+dfsg-1 libxml-simple-perl_2.25-1 libxml2_2.9.4+dfsg1-8 libzstd1_1.4.3+dfsg-1+rpi1 linux-libc-dev_5.2.17-1+rpi1+b2 login_1:4.7-2 logsave_1.45.4-1 lsb-base_11.1.0+rpi1 m4_1.4.18-4 make_4.2.1-1.2 man-db_2.9.0-1 mariadb-common_1:10.3.20-1 mawk_1.3.3-17 mime-support_3.64 moreutils_0.63-1+b3 mount_2.34-0.1 mysql-common_5.8+1.0.5 ncurses-base_6.1+20191019-1 ncurses-bin_6.1+20191019-1 netbase_5.6 passwd_1:4.7-2 patch_2.7.6-6 perl_5.30.0-9 perl-base_5.30.0-9 perl-modules-5.30_5.30.0-9 pinentry-curses_1.1.0-3 po-debconf_1.0.21 python3_3.7.5-1 python3-all_3.7.5-1 python3-all-dev_3.7.5-1 python3-dev_3.7.5-1 python3-distutils_3.8.0-1 python3-lib2to3_3.8.0-1 python3-minimal_3.7.5-1 python3-pkg-resources_41.2.0-1 python3-setuptools_41.2.0-1 python3.7_3.7.5-2 python3.7-dev_3.7.5-2 python3.7-minimal_3.7.5-2 raspbian-archive-keyring_20120528.2 readline-common_8.0-3 sbuild-build-depends-cod-tools-dummy_0.invalid.0 sbuild-build-depends-core-dummy_0.invalid.0 sed_4.7-1 sensible-utils_0.0.12 swig_3.0.12-2.2 swig3.0_3.0.12-2.2 sysvinit-utils_2.96-1 tar_1.30+dfsg-6 tree_1.8.0-1 tzdata_2019c-3 ucf_3.0038+nmu1 util-linux_2.34-0.1 xz-utils_5.2.4-1 zlib1g_1:1.2.11.dfsg-1 zlib1g-dev_1:1.2.11.dfsg-1
+------------------------------------------------------------------------------+
| Build |
+------------------------------------------------------------------------------+
Unpack source
-------------
gpgv: unknown type of key resource 'trustedkeys.kbx'
gpgv: keyblock resource '/sbuild-nonexistent/.gnupg/trustedkeys.kbx': General error
gpgv: Signature made Fri Nov 22 10:24:51 2019 UTC
gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287
gpgv: issuer "merkys@debian.org"
gpgv: Can't check signature: No public key
dpkg-source: warning: failed to verify signature on ./cod-tools_2.6+dfsg-1.dsc
dpkg-source: info: extracting cod-tools in /<<BUILDDIR>>/cod-tools-2.6+dfsg
dpkg-source: info: unpacking cod-tools_2.6+dfsg.orig.tar.xz
dpkg-source: info: unpacking cod-tools_2.6+dfsg-1.debian.tar.xz
dpkg-source: info: using patch list from debian/patches/series
dpkg-source: info: applying codcif-svnversion.diff
dpkg-source: info: applying hardening.diff
dpkg-source: info: applying distclean-tmp.diff
dpkg-source: info: applying disable-test-network-access.diff
dpkg-source: info: applying spglib.diff
dpkg-source: info: applying build-python3-by-default.diff
Check disk space
----------------
Sufficient free space for build
User Environment
----------------
APT_CONFIG=/var/lib/sbuild/apt.conf
DEB_BUILD_OPTIONS=parallel=4
HOME=/sbuild-nonexistent
LC_ALL=POSIX
LOGNAME=buildd
PATH=/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games
SCHROOT_ALIAS_NAME=bullseye-staging-armhf-sbuild
SCHROOT_CHROOT_NAME=bullseye-staging-armhf-sbuild
SCHROOT_COMMAND=env
SCHROOT_GID=112
SCHROOT_GROUP=buildd
SCHROOT_SESSION_ID=bullseye-staging-armhf-sbuild-b2288383-af45-4bbc-b467-2c1dfd0c4161
SCHROOT_UID=107
SCHROOT_USER=buildd
SHELL=/bin/sh
USER=buildd
dpkg-buildpackage
-----------------
dpkg-buildpackage: info: source package cod-tools
dpkg-buildpackage: info: source version 2.6+dfsg-1
dpkg-buildpackage: info: source distribution unstable
dpkg-source --before-build .
dpkg-buildpackage: info: host architecture armhf
fakeroot debian/rules clean
dh clean --with python3 --no-parallel
dh_auto_clean -O--no-parallel
make -j1 distclean
make[1]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
rm -f *~
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rm -f doc/man/cif-to-utf8.1 doc/man/cif2cod.1 doc/man/cif2csv.1 doc/man/cif2json.1 doc/man/cif2rdf.1 doc/man/cif2ref.1 doc/man/cif2xyz.1 doc/man/cif_CODify.1 doc/man/cif_Fcalc.1 doc/man/cif_adjust_journal_name_volume.1 doc/man/cif_bounding_box.1 doc/man/cif_cell_contents.1 doc/man/cif_classify.1 doc/man/cif_cod_check.1 doc/man/cif_cod_deposit.1 doc/man/cif_cod_numbers.1 doc/man/cif_correct_tags.1 doc/man/cif_create_AMCSD_pressure_temp_tags.1 doc/man/cif_dictionary_tags.1 doc/man/cif_diff.1 doc/man/cif_distances.1 doc/man/cif_estimate_Z.1 doc/man/cif_eval_numbers.1 doc/man/cif_fillcell.1 doc/man/cif_filter.1 doc/man/cif_find_duplicates.1 doc/man/cif_find_symmetry.1 doc/man/cif_fix_values.1 doc/man/cif_hkl_COD_number.1 doc/man/cif_hkl_check.1 doc/man/cif_mark_disorder.1 doc/man/cif_merge.1 doc/man/cif_molecule.1 doc/man/cif_mpod_v1_to_v2.1 doc/man/cif_mpod_v1_to_v3.1 doc/man/cif_mpod_v2_to_v1.1 doc/man/cif_mpod_v3_to_v1.1 doc/man/cif_overlay.1 doc/man/cif_p1.1 doc/man/cif_parse.1 doc/man/cif_parse_old_star.1 doc/man/cif_printout.1 doc/man/cif_reduce_Niggli.1 doc/man/cif_reduce_cell.1 doc/man/cif_reformat_AMCSD_author_names.1 doc/man/cif_reformat_pubmed_author_names.1 doc/man/cif_reformat_uppercase_author_names.1 doc/man/cif_select.1 doc/man/cif_set_value.1 doc/man/cif_sort_atoms.1 doc/man/cif_split.1 doc/man/cif_split_primitive.1 doc/man/cif_symop_apply.1 doc/man/cif_tags_in_list.1 doc/man/cif_tcod_tree.1 doc/man/cif_validate.1 doc/man/cif_values.1 doc/man/cod-tools-version.1 doc/man/cod2rdf.1 doc/man/cod_fetch.1 doc/man/cod_manage_related.1 doc/man/cod_predeposition_check.1 doc/man/codcif2sdf.1 doc/man/cosets.1 doc/man/dic2markdown.1 doc/man/fetch_cif_dict.1 doc/man/find_numbers.1 doc/man/formula_sum.1 doc/man/json2cif.1 doc/man/molcif2sdf.1 doc/man/msg_parse.1 doc/man/oqmd2cif.1 doc/man/sdf_add_cod_data.1 doc/man/ssg3d.1 doc/man/ssg_symop_canonical.1 doc/man/ssg_symop_check.1 doc/man/ssg_symop_matrices.1 doc/man/ssg_symop_string.1 doc/man/syminv.1 doc/man/symmul.1 doc/man/symop_build_spacegroup.1 doc/man/symops.1 doc/man/utf8-to-cif.1 doc/man/cif_printout_Python.1 doc/man/cifparse.1 doc/man/cifvalues.1 doc/man/cif_list_tags.1
rm -f version.h
rm -f src/lib/perl5/COD/ToolsVersion.pm scripts/cod-tools-version
rm -f scripts/.cod-tools-version.d
rm -rf tests/coverage
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rm -f ./tests/shoutputs/missing_closing_sq_string.diff ./tests/shoutputs/multiline_text_field_001.diff ./tests/shoutputs/loop_misparsing.diff ./tests/shoutputs/text_field_001.diff ./tests/shoutputs/global_errors.diff ./tests/shoutputs/unquoted_string_with_brackets.diff ./tests/shoutputs/missing_closing_dq_string.diff ./tests/shoutputs/multiline_text_field_002.diff ./tests/shoutputs/unquoted_string_wo_brackets.diff ./tests/shoutputs/simple.diff ./tests/shoutputs/err_no_data_03.diff ./tests/shoutputs/error_messages.diff ./tests/shoutputs/loop_001.diff ./tests/shoutputs/save_block.diff ./tests/shoutputs/local_tags.diff ./tests/shoutputs/err_no_data_01.diff ./tests/shoutputs/standard_uncertainty_handling.diff ./tests/shoutputs/multiline_text_field_003.diff ./tests/shoutputs/float_mis-increase_lexer.diff ./tests/shoutputs/unquoted_string.diff ./tests/shoutputs/file_not_defined.diff ./tests/shoutputs/err_no_data_02.diff ./tests/shoutputs/multiline_text_field_004.diff
rm -f lib/COD/CIF/Parser/Yapp.pm *.output
make[8]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
make[8]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
rm -f tests/outputs/cif_parser_test_058.diff tests/outputs/cif_parser_test_053.diff tests/outputs/cif_parser_test_064.diff tests/outputs/cif_parser_test_036.diff tests/outputs/cif_parser_test_113.diff tests/outputs/cif_parser_test_127.diff tests/outputs/cif_parser_test_110.diff tests/outputs/cif_parser_test_056.diff tests/outputs/cif_parser_test_007.diff tests/outputs/cif_parser_test_015.diff tests/outputs/cif_parser_test_013.diff tests/outputs/cif_parser_test_031.diff tests/outputs/cif_parser_test_092.diff tests/outputs/cif_parser_test_115.diff tests/outputs/cif_parser_test_017.diff tests/outputs/cif_parser_test_018.diff tests/outputs/cif_parser_test_082.diff tests/outputs/cif_parser_test_081.diff tests/outputs/cif_parser_test_072.diff tests/outputs/cif_parser_test_083.diff tests/outputs/cif_parser_test_062.diff tests/outputs/cif_parser_test_052.diff tests/outputs/cif_parser_test_020.diff tests/outputs/cif_parser_test_042.diff tests/outputs/cif_parser_test_107.diff tests/outputs/cif_parser_test_109.diff tests/outputs/cif_parser_test_100.diff tests/outputs/cif_parser_test_093.diff tests/outputs/cif_parser_test_011.diff tests/outputs/cif_parser_test_119.diff tests/outputs/cif_parser_test_027.diff tests/outputs/cif_parser_test_087.diff tests/outputs/cif_parser_test_047.diff tests/outputs/cif_parser_test_012.diff tests/outputs/cif_parser_test_123.diff tests/outputs/cif_parser_test_003.diff tests/outputs/cif_parser_test_024.diff tests/outputs/cif_parser_test_009.diff tests/outputs/cif_parser_test_004.diff tests/outputs/cif_parser_test_126.diff tests/outputs/cif_parser_test_028.diff tests/outputs/cif_parser_test_016.diff tests/outputs/cif_parser_test_086.diff tests/outputs/cif_parser_test_026.diff tests/outputs/cif_parser_test_079.diff tests/outputs/cif_parser_test_069.diff tests/outputs/cif_parser_test_046.diff tests/outputs/cif_parser_test_059.diff tests/outputs/cif_parser_test_049.diff tests/outputs/cif_parser_test_039.diff tests/outputs/cif_parser_test_010.diff tests/outputs/cif_parser_test_104.diff tests/outputs/cif_parser_test_005.diff tests/outputs/cif_parser_test_106.diff tests/outputs/cif_parser_test_065.diff tests/outputs/cif_parser_test_101.diff tests/outputs/cif_parser_test_022.diff tests/outputs/cif_parser_test_121.diff tests/outputs/cif_parser_test_073.diff tests/outputs/cif_parser_test_112.diff tests/outputs/cif_parser_test_118.diff tests/outputs/cif_parser_test_057.diff tests/outputs/cif_parser_test_008.diff tests/outputs/cif_parser_test_025.diff tests/outputs/cif_parser_test_091.diff tests/outputs/cif_parser_test_014.diff tests/outputs/cif_parser_test_055.diff tests/outputs/cif_parser_test_071.diff tests/outputs/cif_parser_test_096.diff tests/outputs/cif_parser_test_061.diff tests/outputs/cif_parser_test_077.diff tests/outputs/cif_parser_test_034.diff tests/outputs/cif_parser_test_041.diff tests/outputs/cif_parser_test_128.diff tests/outputs/cif_parser_test_125.diff tests/outputs/cif_parser_test_130.diff tests/outputs/cif_parser_test_019.diff tests/outputs/cif_parser_test_085.diff tests/outputs/cif_parser_test_067.diff tests/outputs/cif_parser_test_084.diff tests/outputs/cif_parser_test_088.diff tests/outputs/cif_parser_test_120.diff tests/outputs/cif_parser_test_030.diff tests/outputs/cif_parser_test_054.diff tests/outputs/cif_parser_test_114.diff tests/outputs/cif_parser_test_094.diff tests/outputs/cif_parser_test_103.diff tests/outputs/cif_parser_test_032.diff tests/outputs/cif_parser_test_105.diff tests/outputs/cif_parser_test_078.diff tests/outputs/cif_parser_test_023.diff tests/outputs/cif_parser_test_048.diff tests/outputs/cif_parser_test_122.diff tests/outputs/cif_parser_test_124.diff tests/outputs/cif_parser_test_129.diff tests/outputs/cif_parser_test_117.diff tests/outputs/cif_parser_test_044.diff tests/outputs/cif_parser_test_108.diff tests/outputs/cif_parser_test_043.diff tests/outputs/cif_parser_test_090.diff tests/outputs/cif_parser_test_080.diff tests/outputs/cif_parser_test_070.diff tests/outputs/cif_parser_test_060.diff tests/outputs/cif_parser_test_050.diff tests/outputs/cif_parser_test_040.diff tests/outputs/cif_parser_test_006.diff tests/outputs/cif_parser_test_045.diff tests/outputs/cif_parser_test_074.diff tests/outputs/cif_parser_test_097.diff tests/outputs/cif_parser_test_063.diff tests/outputs/cif_parser_test_075.diff tests/outputs/cif_parser_test_002.diff tests/outputs/cif_parser_test_068.diff tests/outputs/cif_parser_test_021.diff tests/outputs/cif_parser_test_111.diff tests/outputs/cif_parser_test_038.diff tests/outputs/cif_parser_test_095.diff tests/outputs/cif_parser_test_076.diff tests/outputs/cif_parser_test_035.diff tests/outputs/cif_parser_test_066.diff tests/outputs/cif_parser_test_033.diff tests/outputs/cif_parser_test_029.diff tests/outputs/cif_parser_test_102.diff tests/outputs/cif_parser_test_098.diff tests/outputs/cif_parser_test_037.diff tests/outputs/cif_parser_test_089.diff tests/outputs/cif_parser_test_001.diff tests/outputs/cif_parser_test_051.diff tests/outputs/cif_parser_test_099.diff tests/outputs/cif_parser_test_116.diff
rm -f ./tests/shoutputs/multiline_text_field_001.diff ./tests/shoutputs/multiline_text_field_002.diff ./tests/shoutputs/multiline_text_field_003.diff ./tests/shoutputs/multiline_text_field_004.diff
rm -f source_wrap.c source.o source_wrap.o *~ *.o
rm -f lib/auto/COD/CIF/Parser/Bison/Bison.so lib/COD/CIF/Parser/Bison.pm
make[8]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser'
make[6]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF'
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5'
make[3]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib'
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src'
make[1]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_autoreconf_clean -O--no-parallel
debian/rules override_dh_clean
make[1]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_clean
for TPL in debian/templates/*; \
do rm -f debian/$(basename ${TPL}); \
done
rm -rf .pybuild
make[1]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
debian/rules build-arch
dh build-arch --with python3 --no-parallel
dh_update_autotools_config -a -O--no-parallel
dh_autoreconf -a -O--no-parallel
dh_auto_configure -a -O--no-parallel
dh_auto_build -a -O--no-parallel
make -j1 "INSTALL=install --strip-program=true"
make[1]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
tools/mkperldepend scripts/cif-to-utf8 > scripts/.cif-to-utf8.d
tools/mkperldepend scripts/cif2cod > scripts/.cif2cod.d
tools/mkperldepend scripts/cif2csv > scripts/.cif2csv.d
tools/mkperldepend scripts/cif2json > scripts/.cif2json.d
tools/mkperldepend scripts/cif2rdf > scripts/.cif2rdf.d
tools/mkperldepend scripts/cif2ref > scripts/.cif2ref.d
tools/mkperldepend scripts/cif2xyz > scripts/.cif2xyz.d
tools/mkperldepend scripts/cif_CODify > scripts/.cif_CODify.d
tools/mkperldepend scripts/cif_Fcalc > scripts/.cif_Fcalc.d
tools/mkperldepend scripts/cif_adjust_journal_name_volume > scripts/.cif_adjust_journal_name_volume.d
tools/mkperldepend scripts/cif_bounding_box > scripts/.cif_bounding_box.d
tools/mkperldepend scripts/cif_cell_contents > scripts/.cif_cell_contents.d
tools/mkperldepend scripts/cif_classify > scripts/.cif_classify.d
tools/mkperldepend scripts/cif_cod_check > scripts/.cif_cod_check.d
tools/mkperldepend scripts/cif_cod_deposit > scripts/.cif_cod_deposit.d
tools/mkperldepend scripts/cif_cod_numbers > scripts/.cif_cod_numbers.d
tools/mkperldepend scripts/cif_correct_tags > scripts/.cif_correct_tags.d
tools/mkperldepend scripts/cif_create_AMCSD_pressure_temp_tags > scripts/.cif_create_AMCSD_pressure_temp_tags.d
tools/mkperldepend scripts/cif_dictionary_tags > scripts/.cif_dictionary_tags.d
tools/mkperldepend scripts/cif_diff > scripts/.cif_diff.d
tools/mkperldepend scripts/cif_distances > scripts/.cif_distances.d
tools/mkperldepend scripts/cif_estimate_Z > scripts/.cif_estimate_Z.d
tools/mkperldepend scripts/cif_eval_numbers > scripts/.cif_eval_numbers.d
tools/mkperldepend scripts/cif_fillcell > scripts/.cif_fillcell.d
tools/mkperldepend scripts/cif_filter > scripts/.cif_filter.d
tools/mkperldepend scripts/cif_find_duplicates > scripts/.cif_find_duplicates.d
tools/mkperldepend scripts/cif_find_symmetry > scripts/.cif_find_symmetry.d
tools/mkperldepend scripts/cif_fix_values > scripts/.cif_fix_values.d
tools/mkperldepend scripts/cif_hkl_COD_number > scripts/.cif_hkl_COD_number.d
tools/mkperldepend scripts/cif_hkl_check > scripts/.cif_hkl_check.d
tools/mkperldepend scripts/cif_mark_disorder > scripts/.cif_mark_disorder.d
tools/mkperldepend scripts/cif_merge > scripts/.cif_merge.d
tools/mkperldepend scripts/cif_molecule > scripts/.cif_molecule.d
tools/mkperldepend scripts/cif_mpod_v1_to_v2 > scripts/.cif_mpod_v1_to_v2.d
tools/mkperldepend scripts/cif_mpod_v1_to_v3 > scripts/.cif_mpod_v1_to_v3.d
tools/mkperldepend scripts/cif_mpod_v2_to_v1 > scripts/.cif_mpod_v2_to_v1.d
tools/mkperldepend scripts/cif_mpod_v3_to_v1 > scripts/.cif_mpod_v3_to_v1.d
tools/mkperldepend scripts/cif_overlay > scripts/.cif_overlay.d
tools/mkperldepend scripts/cif_p1 > scripts/.cif_p1.d
tools/mkperldepend scripts/cif_parse > scripts/.cif_parse.d
tools/mkperldepend scripts/cif_parse_old_star > scripts/.cif_parse_old_star.d
tools/mkperldepend scripts/cif_printout > scripts/.cif_printout.d
tools/mkperldepend scripts/cif_reduce_Niggli > scripts/.cif_reduce_Niggli.d
tools/mkperldepend scripts/cif_reduce_cell > scripts/.cif_reduce_cell.d
tools/mkperldepend scripts/cif_reformat_AMCSD_author_names > scripts/.cif_reformat_AMCSD_author_names.d
tools/mkperldepend scripts/cif_reformat_pubmed_author_names > scripts/.cif_reformat_pubmed_author_names.d
tools/mkperldepend scripts/cif_reformat_uppercase_author_names > scripts/.cif_reformat_uppercase_author_names.d
tools/mkperldepend scripts/cif_select > scripts/.cif_select.d
tools/mkperldepend scripts/cif_set_value > scripts/.cif_set_value.d
tools/mkperldepend scripts/cif_sort_atoms > scripts/.cif_sort_atoms.d
tools/mkperldepend scripts/cif_split > scripts/.cif_split.d
tools/mkperldepend scripts/cif_split_primitive > scripts/.cif_split_primitive.d
tools/mkperldepend scripts/cif_symop_apply > scripts/.cif_symop_apply.d
tools/mkperldepend scripts/cif_tags_in_list > scripts/.cif_tags_in_list.d
tools/mkperldepend scripts/cif_tcod_tree > scripts/.cif_tcod_tree.d
tools/mkperldepend scripts/cif_validate > scripts/.cif_validate.d
tools/mkperldepend scripts/cif_values > scripts/.cif_values.d
sed 's/@VERSION@/2.6/' scripts/cod-tools-version.in > scripts/cod-tools-version
chmod 755 scripts/cod-tools-version
tools/mkperldepend scripts/cod-tools-version > scripts/.cod-tools-version.d
tools/mkperldepend scripts/cod2rdf > scripts/.cod2rdf.d
tools/mkperldepend scripts/cod_fetch > scripts/.cod_fetch.d
tools/mkperldepend scripts/cod_manage_related > scripts/.cod_manage_related.d
tools/mkperldepend scripts/cod_predeposition_check > scripts/.cod_predeposition_check.d
tools/mkperldepend scripts/codcif2sdf > scripts/.codcif2sdf.d
tools/mkperldepend scripts/cosets > scripts/.cosets.d
tools/mkperldepend scripts/dic2markdown > scripts/.dic2markdown.d
tools/mkperldepend scripts/fetch_cif_dict > scripts/.fetch_cif_dict.d
tools/mkperldepend scripts/find_numbers > scripts/.find_numbers.d
tools/mkperldepend scripts/formula_sum > scripts/.formula_sum.d
tools/mkperldepend scripts/json2cif > scripts/.json2cif.d
tools/mkperldepend scripts/molcif2sdf > scripts/.molcif2sdf.d
tools/mkperldepend scripts/msg_parse > scripts/.msg_parse.d
tools/mkperldepend scripts/oqmd2cif > scripts/.oqmd2cif.d
tools/mkperldepend scripts/sdf_add_cod_data > scripts/.sdf_add_cod_data.d
tools/mkperldepend scripts/ssg3d > scripts/.ssg3d.d
tools/mkperldepend scripts/ssg_symop_canonical > scripts/.ssg_symop_canonical.d
tools/mkperldepend scripts/ssg_symop_check > scripts/.ssg_symop_check.d
tools/mkperldepend scripts/ssg_symop_matrices > scripts/.ssg_symop_matrices.d
tools/mkperldepend scripts/ssg_symop_string > scripts/.ssg_symop_string.d
tools/mkperldepend scripts/syminv > scripts/.syminv.d
tools/mkperldepend scripts/symmul > scripts/.symmul.d
tools/mkperldepend scripts/symop_build_spacegroup > scripts/.symop_build_spacegroup.d
tools/mkperldepend scripts/symops > scripts/.symops.d
tools/mkperldepend scripts/utf8-to-cif > scripts/.utf8-to-cif.d
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc/
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc'
yapp -v -m COD::Formulae::Parser::AdHoc -o - grammar.yp | sed 's/@VERSION@/2.6/' > lib/COD/Formulae/Parser/AdHoc.pm
tests/cases/formula_parser_test_002.inp: OK
tests/cases/formula_parser_test_003.inp: OK
tests/cases/formula_parser_test_004.inp: OK
tests/cases/formula_parser_test_001.inp: OK
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc'
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc//lib/COD/Formulae/Parser/AdHoc.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc.pm
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr/
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr'
yapp -v -m COD::Formulae::Parser::IUCr -o - grammar.yp | sed 's/@VERSION@/2.6/' > lib/COD/Formulae/Parser/IUCr.pm
tests/cases/formula_parser_test_002.inp: OK
tests/cases/formula_parser_test_003.inp: OK
tests/cases/formula_parser_test_004.inp: OK
tests/cases/formula_parser_test_001.inp: OK
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr'
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr//lib/COD/Formulae/Parser/IUCr.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr.pm
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp/
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
yapp -v -m COD::CIF::Parser::Yapp -o - grammar.yp | sed 's/@VERSION@/2.6/' > lib/COD/CIF/Parser/Yapp.pm
tests/cases/cif_parser_test_058.inp: OK
tests/cases/cif_parser_test_053.inp: OK
tests/cases/cif_parser_test_064.inp: OK
tests/cases/cif_parser_test_036.inp: OK
tests/cases/cif_parser_test_113.inp: OK
tests/cases/cif_parser_test_127.inp: OK
tests/cases/cif_parser_test_110.inp: OK
tests/cases/cif_parser_test_056.inp: OK
tests/cases/cif_parser_test_007.inp: OK
tests/cases/cif_parser_test_015.inp: OK
tests/cases/cif_parser_test_013.inp: OK
tests/cases/cif_parser_test_031.inp: OK
tests/cases/cif_parser_test_092.inp: OK
tests/cases/cif_parser_test_115.inp: OK
tests/cases/cif_parser_test_017.inp: OK
tests/cases/cif_parser_test_018.inp: OK
tests/cases/cif_parser_test_082.inp: OK
tests/cases/cif_parser_test_081.inp: OK
tests/cases/cif_parser_test_072.inp: OK
tests/cases/cif_parser_test_083.inp: OK
tests/cases/cif_parser_test_062.inp: OK
tests/cases/cif_parser_test_052.inp: OK
tests/cases/cif_parser_test_020.inp: OK
tests/cases/cif_parser_test_042.inp: OK
tests/cases/cif_parser_test_107.inp: OK
tests/cases/cif_parser_test_109.inp: OK
tests/cases/cif_parser_test_100.inp: OK
tests/cases/cif_parser_test_093.inp: OK
tests/cases/cif_parser_test_011.inp: OK
tests/cases/cif_parser_test_119.inp: OK
tests/cases/cif_parser_test_027.inp: OK
tests/cases/cif_parser_test_087.inp: OK
tests/cases/cif_parser_test_047.inp: OK
tests/cases/cif_parser_test_012.inp: OK
tests/cases/cif_parser_test_123.inp: OK
tests/cases/cif_parser_test_003.inp: OK
tests/cases/cif_parser_test_024.inp: OK
tests/cases/cif_parser_test_009.inp: OK
tests/cases/cif_parser_test_004.inp: OK
tests/cases/cif_parser_test_126.inp: OK
tests/cases/cif_parser_test_028.inp: OK
tests/cases/cif_parser_test_016.inp: OK
tests/cases/cif_parser_test_086.inp: OK
tests/cases/cif_parser_test_026.inp: OK
tests/cases/cif_parser_test_079.inp: OK
tests/cases/cif_parser_test_069.inp: OK
tests/cases/cif_parser_test_046.inp: OK
tests/cases/cif_parser_test_059.inp: OK
tests/cases/cif_parser_test_049.inp: OK
tests/cases/cif_parser_test_039.inp: OK
tests/cases/cif_parser_test_010.inp: OK
tests/cases/cif_parser_test_104.inp: OK
tests/cases/cif_parser_test_005.inp: OK
tests/cases/cif_parser_test_106.inp: OK
tests/cases/cif_parser_test_065.inp: OK
tests/cases/cif_parser_test_101.inp: OK
tests/cases/cif_parser_test_022.inp: OK
tests/cases/cif_parser_test_121.inp: OK
tests/cases/cif_parser_test_073.inp: OK
tests/cases/cif_parser_test_112.inp: OK
tests/cases/cif_parser_test_118.inp: OK
tests/cases/cif_parser_test_057.inp: OK
tests/cases/cif_parser_test_008.inp: OK
tests/cases/cif_parser_test_025.inp: OK
tests/cases/cif_parser_test_091.inp: OK
tests/cases/cif_parser_test_014.inp: OK
tests/cases/cif_parser_test_055.inp: OK
tests/cases/cif_parser_test_071.inp: OK
tests/cases/cif_parser_test_096.inp: OK
tests/cases/cif_parser_test_061.inp: OK
tests/cases/cif_parser_test_077.inp: OK
tests/cases/cif_parser_test_034.inp: OK
tests/cases/cif_parser_test_041.inp: OK
tests/cases/cif_parser_test_128.inp: OK
tests/cases/cif_parser_test_125.inp: OK
tests/cases/cif_parser_test_130.inp: OK
tests/cases/cif_parser_test_019.inp: OK
tests/cases/cif_parser_test_085.inp: OK
tests/cases/cif_parser_test_067.inp: OK
tests/cases/cif_parser_test_084.inp: OK
tests/cases/cif_parser_test_088.inp: OK
tests/cases/cif_parser_test_120.inp: OK
tests/cases/cif_parser_test_030.inp: OK
tests/cases/cif_parser_test_054.inp: OK
tests/cases/cif_parser_test_114.inp: OK
tests/cases/cif_parser_test_094.inp: OK
tests/cases/cif_parser_test_103.inp: OK
tests/cases/cif_parser_test_032.inp: OK
tests/cases/cif_parser_test_105.inp: OK
tests/cases/cif_parser_test_078.inp: OK
tests/cases/cif_parser_test_023.inp: OK
tests/cases/cif_parser_test_048.inp: OK
tests/cases/cif_parser_test_122.inp: OK
tests/cases/cif_parser_test_124.inp: OK
tests/cases/cif_parser_test_129.inp: OK
tests/cases/cif_parser_test_117.inp: OK
tests/cases/cif_parser_test_044.inp: OK
tests/cases/cif_parser_test_108.inp: OK
tests/cases/cif_parser_test_043.inp: OK
tests/cases/cif_parser_test_090.inp: OK
tests/cases/cif_parser_test_080.inp: OK
tests/cases/cif_parser_test_070.inp: OK
tests/cases/cif_parser_test_060.inp: OK
tests/cases/cif_parser_test_050.inp: OK
tests/cases/cif_parser_test_040.inp: OK
tests/cases/cif_parser_test_006.inp: OK
tests/cases/cif_parser_test_045.inp: OK
tests/cases/cif_parser_test_074.inp: OK
tests/cases/cif_parser_test_097.inp: OK
tests/cases/cif_parser_test_063.inp: OK
tests/cases/cif_parser_test_075.inp: OK
tests/cases/cif_parser_test_002.inp: OK
tests/cases/cif_parser_test_068.inp: OK
tests/cases/cif_parser_test_021.inp: OK
tests/cases/cif_parser_test_111.inp: OK
tests/cases/cif_parser_test_038.inp: OK
tests/cases/cif_parser_test_095.inp: OK
tests/cases/cif_parser_test_076.inp: OK
tests/cases/cif_parser_test_035.inp: OK
tests/cases/cif_parser_test_066.inp: OK
tests/cases/cif_parser_test_033.inp: OK
tests/cases/cif_parser_test_029.inp: OK
tests/cases/cif_parser_test_102.inp: OK
tests/cases/cif_parser_test_098.inp: OK
tests/cases/cif_parser_test_037.inp: OK
tests/cases/cif_parser_test_089.inp: OK
tests/cases/cif_parser_test_001.inp: OK
tests/cases/cif_parser_test_051.inp: OK
tests/cases/cif_parser_test_099.inp: OK
tests/cases/cif_parser_test_116.inp: OK
missing_closing_sq_string: OK
multiline_text_field_001: OK
loop_misparsing: OK
text_field_001: OK
global_errors: OK
unquoted_string_with_brackets: OK
missing_closing_dq_string: OK
multiline_text_field_002: OK
unquoted_string_wo_brackets: OK
simple: OK
err_no_data_03: OK
error_messages: OK
loop_001: OK
save_block: OK
local_tags: OK
err_no_data_01: OK
standard_uncertainty_handling: OK
multiline_text_field_003: OK
float_mis-increase_lexer: OK
unquoted_string: OK
file_not_defined: OK
err_no_data_02: OK
multiline_text_field_004: OK
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp//lib/COD/CIF/Parser/Yapp.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp.pm
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison/
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
swig -perl5 -Wall -outdir lib/COD/CIF/Parser/ source.i
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wno-unused-value -D_REENTRANT -D_GNU_SOURCE -DDEBIAN -fwrapv -fno-strict-aliasing -pipe -I/usr/local/include -D_LARGEFILE_SOURCE -D_FILE_OFFSET_BITS=64 -O2 -g -fPIC -I/usr/lib/arm-linux-gnueabihf/perl/5.30/CORE -I. -I../../../../../../components/codcif -I../../../../../../externals/cexceptions -c source.c source_wrap.c
make -C ../../../../../../components/codcif/ \
lib/libcodcif.a
make[3]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
programs/cif_list_tags.c | sed -e 's,^cif_list_tags.o:,./obj/programs/cif_list_tags.o:,' > programs/.cif_list_tags.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
programs/cifvalues.c | sed -e 's,^cifvalues.o:,./obj/programs/cifvalues.o:,' > programs/.cifvalues.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
programs/cifparse.c | sed -e 's,^cifparse.o:,./obj/programs/cifparse.o:,' > programs/.cifparse.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
ciflist.c | sed -e 's,^ciflist.o:,./obj/ciflist.o:,' > .ciflist.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cif_compiler.c | sed -e 's,^cif_compiler.o:,./obj/cif_compiler.o:,' > .cif_compiler.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
datablock.c | sed -e 's,^datablock.o:,./obj/datablock.o:,' > .datablock.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cif.c | sed -e 's,^cif.o:,./obj/cif.o:,' > .cif.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cifvalue.c | sed -e 's,^cifvalue.o:,./obj/cifvalue.o:,' > .cifvalue.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cif_lexer.c | sed -e 's,^cif_lexer.o:,./obj/cif_lexer.o:,' > .cif_lexer.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cif_grammar_flex.c | sed -e 's,^cif_grammar_flex.o:,./obj/cif_grammar_flex.o:,' > .cif_grammar_flex.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cifmessage.c | sed -e 's,^cifmessage.o:,./obj/cifmessage.o:,' > .cifmessage.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cif2_lexer.c | sed -e 's,^cif2_lexer.o:,./obj/cif2_lexer.o:,' > .cif2_lexer.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
common.c | sed -e 's,^common.o:,./obj/common.o:,' > .common.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
ciftable.c | sed -e 's,^ciftable.o:,./obj/ciftable.o:,' > .ciftable.d
gcc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -M -MG \
cif_options.c | sed -e 's,^cif_options.o:,./obj/cif_options.o:,' > .cif_options.d
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif_options.c -o obj/cif_options.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c ciftable.c -o obj/ciftable.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c common.c -o obj/common.o
bison -y -v -d -p cif2 --file-prefix cif2_grammar cif2_grammar.y
cif2_grammar.y:36.1-5: warning: POSIX Yacc does not support %code [-Wyacc]
36 | %code requires {
| ^~~~~
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif2_lexer.c -o obj/cif2_lexer.o
cif2_lexer.c: In function 'cif_lexer':
cif2_lexer.c:217:42: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
217 | if( strlen( cif2lval.s ) > cif_mandated_tag_length ) {
| ^
In file included from cif2_lexer.c:22:
cif2_lexer.c:517:25: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
517 | assert( pos < length );
| ^
cif2_lexer.c: In function 'pushchar':
cif2_lexer.c:621:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
621 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
cif2_lexer.c: In function 'getlinec':
cif2_lexer.c:659:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
659 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cifmessage.c -o obj/cifmessage.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif_grammar_flex.c -o obj/cif_grammar_flex.o
bison -y -v -d -p cif --file-prefix cif_grammar cif_grammar.y
cif_grammar.y:35.1-5: warning: POSIX Yacc does not support %code [-Wyacc]
35 | %code requires {
| ^~~~~
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif_lexer.c -o obj/cif_lexer.o
cif_lexer.c: In function 'cif_lexer':
cif_lexer.c:227:41: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | if( strlen( ciflval.s ) > cif_mandated_tag_length ) {
| ^
In file included from cif_lexer.c:22:
cif_lexer.c:397:25: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
397 | assert( pos < length );
| ^
cif_lexer.c: In function 'pushchar':
cif_lexer.c:516:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
516 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
cif_lexer.c: In function 'getlinec':
cif_lexer.c:554:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
554 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cifvalue.c -o obj/cifvalue.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif.c -o obj/cif.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c datablock.c -o obj/datablock.o
datablock.c: In function 'datablock_cifvalue':
datablock.c:212:16: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
212 | if( tag_nr >= datablock->length ) {
| ^~
datablock.c: In function 'datablock_finish_loop':
datablock.c:500:39: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
500 | for( j = datablock->loop_start; j < datablock->length; j++ ) {
| ^
In file included from datablock.c:19:
datablock.c: In function 'datablock_push_loop_cifvalue':
datablock.c:513:35: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
513 | assert( datablock->loop_start < datablock->length );
| ^
datablock.c:514:37: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
514 | assert( datablock->loop_current < datablock->length );
| ^
datablock.c:545:37: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
545 | if( datablock->loop_current >= datablock->length ) {
| ^~
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif_compiler.c -o obj/cif_compiler.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c ciflist.c -o obj/ciflist.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif2_grammar.tab.c -o obj/cif2_grammar.tab.o
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -c cif_grammar.tab.c -o obj/cif_grammar.tab.o
ar cr lib/libcodcif.a obj/cif_options.o obj/ciftable.o obj/common.o obj/cif2_lexer.o obj/cifmessage.o obj/cif_grammar_flex.o obj/cif_lexer.o obj/cifvalue.o obj/cif.o obj/datablock.o obj/cif_compiler.o obj/ciflist.o obj/cif2_grammar.tab.o obj/cif_grammar.tab.o
make[3]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
make -C ../../../../../../externals/cexceptions/ \
lib/libcexceptions.a
make[3]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/cexceptions'
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/subsystem_b.c > tests/.subsystem_b.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/subsystem_a.c > tests/.subsystem_a.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/programs/tcreallocx.c > tests/programs/.tcreallocx.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/programs/tstrdupx.c > tests/programs/.tstrdupx.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/programs/tsubsystems.c > tests/programs/.tsubsystems.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/programs/tfinaly.c > tests/programs/.tfinaly.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/programs/fopenx.c > tests/programs/.fopenx.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG tests/programs/texceptions.c > tests/programs/.texceptions.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG cexceptions.c > .cexceptions.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG stdiox.c > .stdiox.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG allocx.c > .allocx.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG stringx.c > .stringx.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -M -MG cxprintf.c > .cxprintf.d
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c cxprintf.c -o obj/cxprintf.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c stringx.c -o obj/stringx.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c allocx.c -o obj/allocx.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c stdiox.c -o obj/stdiox.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c cexceptions.c -o obj/cexceptions.o
ar cr lib/libcexceptions.a obj/cxprintf.o obj/stringx.o obj/allocx.o obj/stdiox.o obj/cexceptions.o
make[3]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/cexceptions'
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -shared -L/usr/local/lib -fstack-protector-strong -Wl,-z,relro -Wl,-z,now source.o source_wrap.o ../../../../../../components/codcif/lib/libcodcif.a ../../../../../../externals/cexceptions/lib/libcexceptions.a -o lib/auto/COD/CIF/Parser/Bison/Bison.so
tests/cases/cif_parser_test_058.inp: OK
tests/cases/cif_parser_test_053.inp: OK
tests/cases/cif_parser_test_064.inp: OK
tests/cases/cif_parser_test_036.inp: OK
tests/cases/cif_parser_test_113.inp: OK
tests/cases/cif_parser_test_127.inp: OK
tests/cases/cif_parser_test_110.inp: OK
tests/cases/cif_parser_test_056.inp: OK
tests/cases/cif_parser_test_007.inp: OK
tests/cases/cif_parser_test_015.inp: OK
tests/cases/cif_parser_test_013.inp: OK
tests/cases/cif_parser_test_031.inp: OK
tests/cases/cif_parser_test_092.inp: OK
tests/cases/cif_parser_test_115.inp: OK
tests/cases/cif_parser_test_017.inp: OK
tests/cases/cif_parser_test_018.inp: OK
tests/cases/cif_parser_test_082.inp: OK
tests/cases/cif_parser_test_081.inp: OK
tests/cases/cif_parser_test_072.inp: OK
tests/cases/cif_parser_test_083.inp: OK
tests/cases/cif_parser_test_062.inp: OK
tests/cases/cif_parser_test_052.inp: OK
tests/cases/cif_parser_test_020.inp: OK
tests/cases/cif_parser_test_042.inp: OK
tests/cases/cif_parser_test_107.inp: OK
tests/cases/cif_parser_test_109.inp: OK
tests/cases/cif_parser_test_100.inp: OK
tests/cases/cif_parser_test_093.inp: OK
tests/cases/cif_parser_test_011.inp: OK
tests/cases/cif_parser_test_119.inp: OK
tests/cases/cif_parser_test_027.inp: OK
tests/cases/cif_parser_test_087.inp: OK
tests/cases/cif_parser_test_047.inp: OK
tests/cases/cif_parser_test_012.inp: OK
tests/cases/cif_parser_test_123.inp: OK
tests/cases/cif_parser_test_003.inp: OK
tests/cases/cif_parser_test_024.inp: OK
tests/cases/cif_parser_test_009.inp: OK
tests/cases/cif_parser_test_004.inp: OK
tests/cases/cif_parser_test_126.inp: OK
tests/cases/cif_parser_test_028.inp: OK
tests/cases/cif_parser_test_016.inp: OK
tests/cases/cif_parser_test_086.inp: OK
tests/cases/cif_parser_test_026.inp: OK
tests/cases/cif_parser_test_079.inp: OK
tests/cases/cif_parser_test_069.inp: OK
tests/cases/cif_parser_test_046.inp: OK
tests/cases/cif_parser_test_059.inp: OK
tests/cases/cif_parser_test_049.inp: OK
tests/cases/cif_parser_test_039.inp: OK
tests/cases/cif_parser_test_010.inp: OK
tests/cases/cif_parser_test_104.inp: OK
tests/cases/cif_parser_test_005.inp: OK
tests/cases/cif_parser_test_106.inp: OK
tests/cases/cif_parser_test_065.inp: OK
tests/cases/cif_parser_test_101.inp: OK
tests/cases/cif_parser_test_022.inp: OK
tests/cases/cif_parser_test_121.inp: OK
tests/cases/cif_parser_test_073.inp: OK
tests/cases/cif_parser_test_112.inp: OK
tests/cases/cif_parser_test_118.inp: OK
tests/cases/cif_parser_test_057.inp: OK
tests/cases/cif_parser_test_008.inp: OK
tests/cases/cif_parser_test_025.inp: OK
tests/cases/cif_parser_test_091.inp: OK
tests/cases/cif_parser_test_014.inp: OK
tests/cases/cif_parser_test_055.inp: OK
tests/cases/cif_parser_test_071.inp: OK
tests/cases/cif_parser_test_096.inp: OK
tests/cases/cif_parser_test_061.inp: OK
tests/cases/cif_parser_test_077.inp: OK
tests/cases/cif_parser_test_034.inp: OK
tests/cases/cif_parser_test_041.inp: OK
tests/cases/cif_parser_test_128.inp: OK
tests/cases/cif_parser_test_125.inp: OK
tests/cases/cif_parser_test_130.inp: OK
tests/cases/cif_parser_test_019.inp: OK
tests/cases/cif_parser_test_085.inp: OK
tests/cases/cif_parser_test_067.inp: OK
tests/cases/cif_parser_test_084.inp: OK
tests/cases/cif_parser_test_088.inp: OK
tests/cases/cif_parser_test_120.inp: OK
tests/cases/cif_parser_test_030.inp: OK
tests/cases/cif_parser_test_054.inp: OK
tests/cases/cif_parser_test_114.inp: OK
tests/cases/cif_parser_test_094.inp: OK
tests/cases/cif_parser_test_103.inp: OK
tests/cases/cif_parser_test_032.inp: OK
tests/cases/cif_parser_test_105.inp: OK
tests/cases/cif_parser_test_078.inp: OK
tests/cases/cif_parser_test_023.inp: OK
tests/cases/cif_parser_test_048.inp: OK
tests/cases/cif_parser_test_122.inp: OK
tests/cases/cif_parser_test_124.inp: OK
tests/cases/cif_parser_test_129.inp: OK
tests/cases/cif_parser_test_117.inp: OK
tests/cases/cif_parser_test_044.inp: OK
tests/cases/cif_parser_test_108.inp: OK
tests/cases/cif_parser_test_043.inp: OK
tests/cases/cif_parser_test_090.inp: OK
tests/cases/cif_parser_test_080.inp: OK
tests/cases/cif_parser_test_070.inp: OK
tests/cases/cif_parser_test_060.inp: OK
tests/cases/cif_parser_test_050.inp: OK
tests/cases/cif_parser_test_040.inp: OK
tests/cases/cif_parser_test_006.inp: OK
tests/cases/cif_parser_test_045.inp: OK
tests/cases/cif_parser_test_074.inp: OK
tests/cases/cif_parser_test_097.inp: OK
tests/cases/cif_parser_test_063.inp: OK
tests/cases/cif_parser_test_075.inp: OK
tests/cases/cif_parser_test_002.inp: OK
tests/cases/cif_parser_test_068.inp: OK
tests/cases/cif_parser_test_021.inp: OK
tests/cases/cif_parser_test_111.inp: OK
tests/cases/cif_parser_test_038.inp: OK
tests/cases/cif_parser_test_095.inp: OK
tests/cases/cif_parser_test_076.inp: OK
tests/cases/cif_parser_test_035.inp: OK
tests/cases/cif_parser_test_066.inp: OK
tests/cases/cif_parser_test_033.inp: OK
tests/cases/cif_parser_test_029.inp: OK
tests/cases/cif_parser_test_102.inp: OK
tests/cases/cif_parser_test_098.inp: OK
tests/cases/cif_parser_test_037.inp: OK
tests/cases/cif_parser_test_089.inp: OK
tests/cases/cif_parser_test_001.inp: OK
tests/cases/cif_parser_test_051.inp: OK
tests/cases/cif_parser_test_099.inp: OK
tests/cases/cif_parser_test_116.inp: OK
multiline_text_field_001: OK
multiline_text_field_002: OK
multiline_text_field_003: OK
multiline_text_field_004: OK
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison/lib/COD/CIF/Parser/Bison.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison.pm
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison//lib/auto/COD/CIF/Parser/Bison/Bison.so /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/auto/COD/CIF/Parser/Bison/Bison.so
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib/
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib'
swig -perl5 -Wall -outdir lib/COD/ source.i
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wno-unused-value \
-I. -c \
`perl -MConfig -e 'print join(" ", @Config{qw(ccflags optimize cccdlflags)}, "-I$Config{archlib}/CORE")'` \
source.c source_wrap.c
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall `perl -MConfig -e 'print $Config{lddlflags}'` -Wl,-z,relro -Wl,-z,now source.o source_wrap.o -o lib/auto/COD/SPGLib/SPGLib.so -lsymspg
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib'
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib/lib/COD/SPGLib.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib.pm
cp /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib//lib/auto/COD/SPGLib/SPGLib.so /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/auto/COD/SPGLib/SPGLib.so
sed 's/@VERSION@/2.6/' src/lib/perl5/COD/ToolsVersion.pmin > src/lib/perl5/COD/ToolsVersion.pm
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions/ \
lib/libgetoptions.a
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I../cexceptions -fPIC -M -MG tests/programs/topt.c > tests/programs/.topt.d
cc -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I../cexceptions -fPIC -M -MG getoptions.c > .getoptions.d
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I../cexceptions -fPIC -c getoptions.c -o obj/getoptions.o
ar cr lib/libgetoptions.a obj/getoptions.o
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions/ tests
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/topt.c lib/libgetoptions.a -o tests/bin/topt -lm -lcexceptions
topt_003: OK
topt_005: OK
topt_001: OK
topt_004: OK
topt_002: OK
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
make -C /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif/
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
gcc -shared -Xlinker -soname=libcodcif.so.2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -Wl,-z,relro -Wl,-z,now -o lib/libcodcif.so.2.6 obj/cif_options.o obj/ciftable.o obj/common.o obj/cif2_lexer.o obj/cifmessage.o obj/cif_grammar_flex.o obj/cif_lexer.o obj/cifvalue.o obj/cif.o obj/datablock.o obj/cif_compiler.o obj/ciflist.o obj/cif2_grammar.tab.o obj/cif_grammar.tab.o -lm
sed 's/@VERSION@/2.6/' version.hin > version.h
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -Wl,-z,relro -Wl,-z,now -o cifparse programs/cifparse.c obj/cif2_grammar.tab.o obj/cif_grammar.tab.o lib/libcodcif.a ../../externals/cexceptions/lib/libcexceptions.a ../../externals/getoptions/lib/libgetoptions.a version.h -lm
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -Wl,-z,relro -Wl,-z,now -o cifvalues programs/cifvalues.c obj/cif2_grammar.tab.o obj/cif_grammar.tab.o lib/libcodcif.a ../../externals/cexceptions/lib/libcexceptions.a ../../externals/getoptions/lib/libgetoptions.a version.h -lm
gcc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wall -Wsign-compare -g -O3 -funroll-loops -fomit-frame-pointer -foptimize-register-move -DYYDEBUG=1 -D_YACC_ -I. -I../../externals/cexceptions -I../../externals/getoptions -fPIC -DSVN_VERSION="\"7469\"" -Wl,-z,relro -Wl,-z,now -o cif_list_tags programs/cif_list_tags.c obj/cif2_grammar.tab.o obj/cif_grammar.tab.o lib/libcodcif.a ../../externals/cexceptions/lib/libcexceptions.a ../../externals/getoptions/lib/libgetoptions.a version.h -lm
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
tests/cases/cif-to-utf8_001.inp: OK
tests/cases/cif-to-utf8_002.inp: OK
tests/cases/cif-to-utf8_003.inp: OK
tests/cases/cif-to-utf8_004.inp: OK
tests/cases/cif-to-utf8_005.inp: OK
tests/cases/cif2cod_001.inp: OK
tests/cases/cif2cod_002.inp: OK
tests/cases/cif2cod_003.inp: OK
tests/cases/cif2cod_004.inp: OK
tests/cases/cif2cod_005.inp: OK
tests/cases/cif2cod_006.inp: OK
tests/cases/cif2cod_007.inp: OK
tests/cases/cif2cod_008.inp: OK
tests/cases/cif2cod_009.inp: OK
tests/cases/cif2cod_010.inp: OK
tests/cases/cif2cod_011.inp: OK
tests/cases/cif2cod_012.inp: OK
tests/cases/cif2cod_013.inp: OK
tests/cases/cif2cod_014.inp: OK
tests/cases/cif2cod_015.inp: OK
tests/cases/cif2cod_016.inp: OK
tests/cases/cif2cod_017.inp: OK
tests/cases/cif2cod_018.inp: OK
tests/cases/cif2cod_019.inp: OK
tests/cases/cif2cod_020.inp: OK
tests/cases/cif2cod_021.inp: OK
tests/cases/cif2cod_022.inp: OK
tests/cases/cif2cod_023.inp: OK
tests/cases/cif2cod_024.inp: OK
tests/cases/cif2cod_025.inp: OK
tests/cases/cif2cod_026.inp: OK
tests/cases/cif2cod_027.inp: OK
tests/cases/cif2cod_028.inp: OK
tests/cases/cif2cod_029.inp: OK
tests/cases/cif2cod_030.opt: OK
tests/cases/cif2cod_031.inp: OK
tests/cases/cif2cod_032.inp: OK
tests/cases/cif2cod_033.inp: OK
tests/cases/cif2cod_034.opt: OK
tests/cases/cif2cod_035.opt: OK
tests/cases/cif2cod_036.inp: OK
tests/cases/cif2cod_037.inp: OK
tests/cases/cif2cod_038.inp: OK
tests/cases/cif2cod_039.inp: OK
tests/cases/cif2cod_040.inp: OK
tests/cases/cif2cod_041.inp: OK
tests/cases/cif2cod_042.inp: OK
tests/cases/cif2cod_043.inp: OK
tests/cases/cif2cod_044.inp: OK
tests/cases/cif2cod_045.inp: OK
tests/cases/cif2cod_046.inp: OK
tests/cases/cif2cod_047.opt: OK
tests/cases/cif2cod_048.inp: OK
tests/cases/cif2cod_049.inp: OK
tests/cases/cif2cod_050.inp: OK
tests/cases/cif2cod_051.inp: OK
tests/cases/cif2cod_052.inp: OK
tests/cases/cif2cod_053.inp: OK
tests/cases/cif2csv_001.inp: OK
tests/cases/cif2csv_002.inp: OK
tests/cases/cif2json_001.inp: OK
tests/cases/cif2json_002.inp: OK
tests/cases/cif2rdf_001.inp: OK
tests/cases/cif2rdf_002.inp: OK
tests/cases/cif2rdf_003.inp: OK
tests/cases/cif2rdf_004.inp: OK
tests/cases/cif2rdf_005.opt: OK
tests/cases/cif2rdf_006.inp: OK
tests/cases/cif2rdf_007.opt: OK
tests/cases/cif2rdf_008.opt: OK
tests/cases/cif2rdf_009.opt: OK
tests/cases/cif2rdf_010.opt: OK
tests/cases/cif2ref_001.inp: OK
tests/cases/cif2ref_002.inp: OK
tests/cases/cif2ref_003.inp: OK
tests/cases/cif2ref_004.inp: OK
tests/cases/cif2ref_005.inp: OK
tests/cases/cif2ref_006.inp: OK
tests/cases/cif2ref_007.inp: OK
tests/cases/cif2ref_008.inp: OK
tests/cases/cif2ref_009.inp: OK
tests/cases/cif2ref_010.inp: OK
tests/cases/cif2ref_011.inp: OK
tests/cases/cif2xyz_001.inp: OK
tests/cases/cif2xyz_002.inp: OK
tests/cases/cif2xyz_003.inp: OK
tests/cases/cif_Fcalc_001.inp: OK
tests/cases/cif_Fcalc_002.inp: OK
tests/cases/cif_Fcalc_003.inp: OK
tests/cases/cif_Fcalc_004.inp: OK
tests/cases/cif_Fcalc_005.inp: OK
tests/cases/cif_Fcalc_006.inp: OK
tests/cases/cif_Fcalc_007.inp: OK
tests/cases/cif_Fcalc_008.inp: OK
tests/cases/cif_Fcalc_009.inp: OK
tests/cases/cif_Fcalc_010.inp: OK
tests/cases/cif_adjust_journal_name_volume_001.inp: OK
tests/cases/cif_bounding_box_001.inp: OK
tests/cases/cif_bounding_box_002.inp: OK
tests/cases/cif_cell_contents_001.inp: OK
tests/cases/cif_cell_contents_002.inp: OK
tests/cases/cif_cell_contents_003.inp: OK
tests/cases/cif_cell_contents_004.inp: OK
tests/cases/cif_cell_contents_005.inp: OK
tests/cases/cif_cell_contents_006.inp: OK
tests/cases/cif_cell_contents_007.inp: OK
tests/cases/cif_cell_contents_008.inp: OK
tests/cases/cif_cell_contents_009.inp: OK
tests/cases/cif_cell_contents_010.inp: OK
tests/cases/cif_cell_contents_011.opt: OK
tests/cases/cif_cell_contents_012.inp: OK
tests/cases/cif_cell_contents_013.inp: OK
tests/cases/cif_cell_contents_014.inp: OK
tests/cases/cif_cell_contents_015.inp: OK
tests/cases/cif_cell_contents_016.inp: OK
tests/cases/cif_cell_contents_017.inp: OK
tests/cases/cif_cell_contents_018.inp: OK
tests/cases/cif_cell_contents_019.inp: OK
tests/cases/cif_cell_contents_020.inp: OK
tests/cases/cif_cell_contents_021.inp: OK
tests/cases/cif_cell_contents_022.inp: OK
tests/cases/cif_cell_contents_023.inp: OK
tests/cases/cif_cell_contents_024.opt: OK
tests/cases/cif_cell_contents_025.opt: OK
tests/cases/cif_classify_001.inp: OK
tests/cases/cif_classify_002.inp: OK
tests/cases/cif_classify_003.inp: OK
tests/cases/cif_classify_004.inp: OK
tests/cases/cif_classify_005.inp: OK
tests/cases/cif_classify_006.inp: OK
tests/cases/cif_classify_007.inp: OK
tests/cases/cif_classify_008.inp: OK
tests/cases/cif_classify_009.inp: OK
tests/cases/cif_cod_check_001.inp: OK
tests/cases/cif_cod_check_002.inp: OK
tests/cases/cif_cod_check_003.inp: OK
tests/cases/cif_cod_check_004.inp: OK
tests/cases/cif_cod_check_005.inp: OK
tests/cases/cif_cod_check_006.inp: OK
tests/cases/cif_cod_check_007.inp: OK
tests/cases/cif_cod_check_008.inp: OK
tests/cases/cif_cod_check_009.inp: OK
tests/cases/cif_cod_check_010.inp: OK
tests/cases/cif_cod_check_011.inp: OK
tests/cases/cif_cod_check_012.inp: OK
tests/cases/cif_cod_check_013.inp: OK
tests/cases/cif_cod_check_014.inp: OK
tests/cases/cif_cod_check_015.inp: OK
tests/cases/cif_cod_check_016.inp: OK
tests/cases/cif_cod_check_017.inp: OK
tests/cases/cif_cod_check_018.inp: OK
tests/cases/cif_cod_check_019.inp: OK
tests/cases/cif_cod_check_020.inp: OK
tests/cases/cif_cod_check_021.inp: OK
tests/cases/cif_cod_check_022.inp: OK
tests/cases/cif_cod_check_023.inp: OK
tests/cases/cif_cod_check_024.inp: OK
tests/cases/cif_cod_check_025.inp: OK
tests/cases/cif_cod_check_026.inp: OK
tests/cases/cif_cod_check_027.inp: OK
tests/cases/cif_cod_check_028.inp: OK
tests/cases/cif_cod_check_029.inp: OK
tests/cases/cif_cod_check_030.inp: OK
tests/cases/cif_cod_check_031.inp: OK
tests/cases/cif_cod_check_032.inp: OK
tests/cases/cif_cod_check_033.inp: OK
tests/cases/cif_cod_check_034.inp: OK
tests/cases/cif_cod_check_035.inp: OK
tests/cases/cif_cod_check_036.inp: OK
tests/cases/cif_cod_check_037.inp: OK
tests/cases/cif_cod_check_038.inp: OK
tests/cases/cif_cod_check_039.inp: OK
tests/cases/cif_cod_check_040.inp: OK
tests/cases/cif_cod_check_041.inp: OK
tests/cases/cif_cod_check_042.inp: OK
tests/cases/cif_cod_check_043.inp: OK
tests/cases/cif_cod_check_044.inp: OK
tests/cases/cif_cod_check_045.inp: OK
tests/cases/cif_cod_check_046.inp: OK
tests/cases/cif_cod_check_047.inp: OK
tests/cases/cif_cod_check_048.inp: OK
tests/cases/cif_cod_check_049.inp: OK
tests/cases/cif_cod_check_050.inp: OK
tests/cases/cif_cod_check_051.inp: OK
tests/cases/cif_cod_check_052.inp: OK
tests/cases/cif_cod_check_053.inp: OK
tests/cases/cif_cod_check_054.inp: OK
tests/cases/cif_cod_check_055.inp: OK
tests/cases/cif_cod_check_056.inp: OK
tests/cases/cif_cod_check_057.inp: OK
tests/cases/cif_cod_check_058.inp: OK
tests/cases/cif_cod_check_059.inp: OK
tests/cases/cif_cod_check_060.inp: OK
tests/cases/cif_cod_check_061.inp: OK
tests/cases/cif_cod_check_062.inp: OK
tests/cases/cif_cod_check_063.inp: OK
tests/cases/cif_cod_check_064.inp: OK
tests/cases/cif_cod_check_065.inp: OK
tests/cases/cif_cod_check_066.inp: OK
tests/cases/cif_cod_check_067.inp: OK
tests/cases/cif_cod_check_068.inp: OK
tests/cases/cif_cod_check_069.inp: OK
tests/cases/cif_cod_check_070.inp: OK
tests/cases/cif_cod_check_071.inp: OK
tests/cases/cif_cod_check_072.inp: OK
tests/cases/cif_cod_check_073.inp: OK
tests/cases/cif_cod_check_074.inp: OK
tests/cases/cif_cod_check_075.inp: OK
tests/cases/cif_cod_check_076.inp: OK
tests/cases/cif_cod_check_077.inp: OK
tests/cases/cif_cod_check_078.inp: OK
tests/cases/cif_cod_check_079.inp: OK
tests/cases/cif_cod_check_080.inp: OK
tests/cases/cif_cod_check_081.inp: OK
tests/cases/cif_cod_check_082.inp: OK
tests/cases/cif_cod_check_083.inp: OK
tests/cases/cif_cod_check_084.inp: OK
tests/cases/cif_cod_check_085.inp: OK
tests/cases/cif_cod_check_086.inp: OK
tests/cases/cif_cod_check_087.inp: OK
tests/cases/cif_cod_check_088.inp: OK
tests/cases/cif_cod_check_089.inp: OK
tests/cases/cif_cod_check_090.inp: OK
tests/cases/cif_cod_check_091.inp: OK
tests/cases/cif_cod_check_092.inp: OK
tests/cases/cif_cod_check_093.inp: OK
tests/cases/cif_cod_check_094.inp: OK
tests/cases/cif_cod_check_095.inp: OK
tests/cases/cif_cod_check_096.inp: OK
tests/cases/cif_cod_check_097.inp: OK
tests/cases/cif_cod_check_098.inp: OK
tests/cases/cif_cod_check_099.inp: OK
tests/cases/cif_cod_check_100.inp: OK
tests/cases/cif_cod_check_101.inp: OK
tests/cases/cif_cod_check_102.inp: OK
tests/cases/cif_cod_check_103.inp: OK
tests/cases/cif_cod_check_104.inp: OK
tests/cases/cif_cod_check_105.inp: OK
tests/cases/cif_cod_check_106.inp: OK
tests/cases/cif_cod_check_107.inp: OK
tests/cases/cif_cod_check_108.inp: OK
tests/cases/cif_cod_check_109.inp: OK
tests/cases/cif_cod_check_110.inp: OK
tests/cases/cif_cod_check_111.inp: OK
tests/cases/cif_cod_check_112.inp: OK
tests/cases/cif_cod_check_113.inp: OK
tests/cases/cif_cod_check_114.inp: OK
tests/cases/cif_cod_check_115.inp: OK
tests/cases/cif_cod_numbers_001.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_002.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_003.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_004.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_005.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_006.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_007.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_008.opt: OK
tests/cases/cif_cod_numbers_009.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_010.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_011.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_012.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_013.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_014.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_015.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_016.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_017.opt: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_018.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_019.inp: Test skipped - not running tests requiring network access
tests/cases/cif_cod_numbers_020.opt: OK
tests/cases/cif_cod_numbers_021.opt: OK
tests/cases/cif_correct_tags_001.inp: OK
tests/cases/cif_correct_tags_002.inp: OK
tests/cases/cif_correct_tags_003.inp: OK
tests/cases/cif_correct_tags_004.inp: OK
tests/cases/cif_correct_tags_005.inp: OK
tests/cases/cif_correct_tags_006.inp: OK
tests/cases/cif_correct_tags_007.inp: OK
tests/cases/cif_correct_tags_008.inp: OK
tests/cases/cif_correct_tags_009.inp: OK
tests/cases/cif_correct_tags_010.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_001.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_002.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_003.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_004.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_005.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_006.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_007.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_008.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_009.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_010.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_011.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_012.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_013.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_014.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_015.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_016.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_017.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_018.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_019.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_020.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_021.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_022.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_023.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_024.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_025.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_026.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_027.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_028.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_029.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_030.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_031.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_032.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_033.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_034.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_035.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_036.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_037.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_038.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_039.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_040.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_041.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_042.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_043.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_044.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_045.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_046.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_047.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_048.inp: OK
tests/cases/cif_create_AMCSD_pressure_temp_tags_049.inp: OK
tests/cases/cif_dictionary_tags_001.inp: OK
tests/cases/cif_dictionary_tags_002.inp: OK
tests/cases/cif_dictionary_tags_003.inp: OK
tests/cases/cif_diff_001.opt: OK
tests/cases/cif_diff_002.opt: OK
tests/cases/cif_diff_003.opt: OK
tests/cases/cif_diff_004.opt: OK
tests/cases/cif_diff_005.opt: OK
tests/cases/cif_diff_006.opt: OK
tests/cases/cif_diff_007.opt: OK
tests/cases/cif_diff_008.opt: OK
tests/cases/cif_diff_009.opt: OK
tests/cases/cif_diff_010.opt: OK
tests/cases/cif_diff_011.opt: OK
tests/cases/cif_diff_012.opt: OK
tests/cases/cif_distances_001.inp: OK
tests/cases/cif_distances_002.inp: OK
tests/cases/cif_distances_003.inp: OK
tests/cases/cif_distances_004.inp: OK
tests/cases/cif_distances_005.inp: OK
tests/cases/cif_distances_006.inp: OK
tests/cases/cif_distances_007.inp: OK
tests/cases/cif_distances_008.inp: OK
tests/cases/cif_distances_009.inp: OK
tests/cases/cif_distances_010.inp: OK
tests/cases/cif_distances_011.inp: OK
tests/cases/cif_distances_012.inp: OK
tests/cases/cif_distances_013.inp: OK
tests/cases/cif_distances_014.inp: OK
tests/cases/cif_distances_015.inp: OK
tests/cases/cif_distances_016.inp: OK
tests/cases/cif_distances_017.inp: OK
tests/cases/cif_distances_018.inp: OK
tests/cases/cif_distances_019.inp: OK
tests/cases/cif_distances_020.inp: OK
tests/cases/cif_distances_021.inp: OK
tests/cases/cif_distances_022.inp: OK
tests/cases/cif_distances_023.inp: OK
tests/cases/cif_distances_024.inp: OK
tests/cases/cif_distances_025.inp: OK
tests/cases/cif_distances_026.inp: OK
tests/cases/cif_distances_027.inp: OK
tests/cases/cif_distances_028.inp: OK
tests/cases/cif_distances_029.inp: OK
tests/cases/cif_distances_030.inp: OK
tests/cases/cif_distances_031.inp: OK
tests/cases/cif_distances_032.inp: OK
tests/cases/cif_distances_033.inp: OK
tests/cases/cif_distances_034.inp: OK
tests/cases/cif_distances_035.inp: OK
tests/cases/cif_distances_036.inp: OK
tests/cases/cif_distances_037.inp: OK
tests/cases/cif_distances_038.inp: OK
tests/cases/cif_distances_039.inp: OK
tests/cases/cif_distances_040.inp: OK
tests/cases/cif_distances_041.inp: OK
tests/cases/cif_distances_042.inp: OK
tests/cases/cif_distances_043.inp: OK
tests/cases/cif_estimate_Z_001.inp: OK
tests/cases/cif_estimate_Z_002.inp: OK
tests/cases/cif_estimate_Z_003.inp: OK
tests/cases/cif_eval_numbers_001.inp: OK
tests/cases/cif_eval_numbers_002.inp: OK
tests/cases/cif_eval_numbers_003.inp: OK
tests/cases/cif_eval_numbers_004.inp: OK
tests/cases/cif_eval_numbers_005.inp: OK
tests/cases/cif_eval_numbers_006.inp: OK
tests/cases/cif_eval_numbers_007.inp: OK
tests/cases/cif_fillcell_001.inp: OK
tests/cases/cif_fillcell_002.inp: OK
tests/cases/cif_fillcell_003.inp: OK
tests/cases/cif_fillcell_004.inp: OK
tests/cases/cif_fillcell_005.inp: OK
tests/cases/cif_fillcell_006.inp: OK
tests/cases/cif_fillcell_007.inp: OK
tests/cases/cif_fillcell_008.inp: OK
tests/cases/cif_fillcell_009.inp: OK
tests/cases/cif_fillcell_010.inp: OK
tests/cases/cif_fillcell_011.inp: OK
tests/cases/cif_fillcell_012.inp: OK
tests/cases/cif_fillcell_013.inp: OK
tests/cases/cif_filter_001.inp: OK
tests/cases/cif_filter_002.inp: OK
tests/cases/cif_filter_003.inp: OK
tests/cases/cif_filter_004.inp: OK
tests/cases/cif_filter_005.inp: OK
tests/cases/cif_filter_006.inp: OK
tests/cases/cif_filter_007.inp: OK
tests/cases/cif_filter_008.inp: OK
tests/cases/cif_filter_009.inp: OK
tests/cases/cif_filter_010.inp: OK
tests/cases/cif_filter_011.inp: OK
tests/cases/cif_filter_012.inp: OK
tests/cases/cif_filter_013.inp: OK
tests/cases/cif_filter_014.inp: OK
tests/cases/cif_filter_015.inp: OK
tests/cases/cif_filter_016.inp: OK
tests/cases/cif_filter_017.inp: OK
tests/cases/cif_filter_018.inp: OK
tests/cases/cif_filter_019.inp: OK
tests/cases/cif_filter_020.inp: OK
tests/cases/cif_filter_021.inp: OK
tests/cases/cif_filter_022.inp: OK
tests/cases/cif_filter_023.inp: OK
tests/cases/cif_filter_024.inp: OK
tests/cases/cif_filter_025.inp: OK
tests/cases/cif_filter_026.inp: OK
tests/cases/cif_filter_027.inp: OK
tests/cases/cif_filter_028.inp: OK
tests/cases/cif_filter_029.inp: OK
tests/cases/cif_filter_030.inp: OK
tests/cases/cif_filter_031.inp: OK
tests/cases/cif_filter_032.inp: OK
tests/cases/cif_filter_033.inp: OK
tests/cases/cif_filter_034.inp: OK
tests/cases/cif_filter_035.inp: OK
tests/cases/cif_filter_036.inp: OK
tests/cases/cif_filter_037.inp: OK
tests/cases/cif_filter_038.inp: OK
tests/cases/cif_filter_039.inp: OK
tests/cases/cif_filter_040.inp: OK
tests/cases/cif_filter_041.inp: OK
tests/cases/cif_filter_042.inp: OK
tests/cases/cif_filter_043.inp: OK
tests/cases/cif_filter_044.inp: OK
tests/cases/cif_filter_045.inp: OK
tests/cases/cif_filter_046.inp: OK
tests/cases/cif_filter_047.inp: OK
tests/cases/cif_filter_048.inp: OK
tests/cases/cif_filter_049.inp: OK
tests/cases/cif_filter_050.inp: OK
tests/cases/cif_filter_051.inp: OK
tests/cases/cif_filter_052.inp: OK
tests/cases/cif_filter_053.inp: OK
tests/cases/cif_filter_054.inp: OK
tests/cases/cif_filter_055.inp: OK
tests/cases/cif_filter_056.inp: OK
tests/cases/cif_filter_057.inp: OK
tests/cases/cif_filter_058.inp: OK
tests/cases/cif_filter_059.inp: OK
tests/cases/cif_filter_060.inp: OK
tests/cases/cif_filter_061.inp: OK
tests/cases/cif_filter_062.inp: OK
tests/cases/cif_filter_063.inp: OK
tests/cases/cif_filter_064.inp: OK
tests/cases/cif_filter_065.inp: OK
tests/cases/cif_filter_066.inp: OK
tests/cases/cif_filter_067.inp: OK
tests/cases/cif_filter_068.inp: OK
tests/cases/cif_filter_069.inp: OK
tests/cases/cif_filter_070.inp: OK
tests/cases/cif_filter_071.inp: OK
tests/cases/cif_filter_072.inp: OK
tests/cases/cif_filter_073.inp: OK
tests/cases/cif_filter_074.inp: OK
tests/cases/cif_filter_075.inp: OK
tests/cases/cif_filter_076.inp: OK
tests/cases/cif_filter_077.inp: OK
tests/cases/cif_filter_078.inp: OK
tests/cases/cif_filter_079.inp: OK
tests/cases/cif_filter_080.inp: OK
tests/cases/cif_filter_081.inp: OK
tests/cases/cif_filter_082.inp: OK
tests/cases/cif_filter_083.inp: OK
tests/cases/cif_filter_084.inp: OK
tests/cases/cif_filter_085.inp: OK
tests/cases/cif_filter_086.inp: OK
tests/cases/cif_filter_087.inp: OK
tests/cases/cif_filter_088.inp: OK
tests/cases/cif_filter_089.inp: OK
tests/cases/cif_filter_090.inp: OK
tests/cases/cif_filter_091.inp: OK
tests/cases/cif_filter_092.inp: OK
tests/cases/cif_filter_093.inp: OK
tests/cases/cif_filter_094.opt: OK
tests/cases/cif_filter_095.opt: OK
tests/cases/cif_filter_096.inp: OK
tests/cases/cif_filter_097.inp: OK
tests/cases/cif_filter_098.inp: OK
tests/cases/cif_filter_099.inp: OK
tests/cases/cif_filter_100.inp: OK
tests/cases/cif_filter_101.inp: OK
tests/cases/cif_filter_102.inp: OK
tests/cases/cif_filter_103.inp: OK
tests/cases/cif_filter_104.inp: OK
tests/cases/cif_filter_105.inp: OK
tests/cases/cif_filter_106.inp: OK
tests/cases/cif_filter_107.inp: OK
tests/cases/cif_filter_108.inp: OK
tests/cases/cif_filter_109.inp: OK
tests/cases/cif_filter_110.inp: OK
tests/cases/cif_filter_111.inp: OK
tests/cases/cif_filter_112.inp: OK
tests/cases/cif_filter_113.inp: OK
tests/cases/cif_filter_114.inp: OK
tests/cases/cif_filter_115.inp: OK
tests/cases/cif_filter_116.inp: OK
tests/cases/cif_filter_117.inp: OK
tests/cases/cif_filter_118.inp: OK
tests/cases/cif_filter_119.inp: OK
tests/cases/cif_filter_120.inp: OK
tests/cases/cif_filter_121.inp: OK
tests/cases/cif_filter_122.inp: OK
tests/cases/cif_filter_123.inp: OK
tests/cases/cif_filter_124.inp: OK
tests/cases/cif_filter_125.inp: OK
tests/cases/cif_filter_126.inp: OK
tests/cases/cif_filter_127.inp: OK
tests/cases/cif_filter_128.inp: OK
tests/cases/cif_filter_129.inp: OK
tests/cases/cif_filter_130.inp: OK
tests/cases/cif_filter_131.inp: OK
tests/cases/cif_filter_132.inp: OK
tests/cases/cif_filter_133.inp: OK
tests/cases/cif_filter_134.inp: OK
tests/cases/cif_filter_135.inp: OK
tests/cases/cif_filter_136.inp: OK
tests/cases/cif_filter_137.inp: OK
tests/cases/cif_filter_138.inp: OK
tests/cases/cif_filter_139.inp: OK
tests/cases/cif_filter_140.inp: OK
tests/cases/cif_filter_141.inp: OK
tests/cases/cif_filter_142.inp: OK
tests/cases/cif_filter_143.inp: OK
tests/cases/cif_filter_144.inp: OK
tests/cases/cif_filter_145.inp: OK
tests/cases/cif_filter_146.inp: OK
tests/cases/cif_filter_147.inp: OK
tests/cases/cif_filter_148.inp: OK
tests/cases/cif_filter_149.inp: OK
tests/cases/cif_filter_150.inp: OK
tests/cases/cif_filter_151.inp: OK
tests/cases/cif_filter_152.inp: OK
tests/cases/cif_filter_153.inp: OK
tests/cases/cif_filter_154.inp: OK
tests/cases/cif_filter_155.inp: OK
tests/cases/cif_filter_156.inp: OK
tests/cases/cif_filter_157.inp: OK
tests/cases/cif_filter_158.inp: OK
tests/cases/cif_filter_159.inp: OK
tests/cases/cif_filter_160.inp: OK
tests/cases/cif_filter_161.inp: OK
tests/cases/cif_filter_162.inp: OK
tests/cases/cif_filter_163.inp: OK
tests/cases/cif_filter_164.inp: OK
tests/cases/cif_filter_165.inp: OK
tests/cases/cif_filter_166.inp: OK
tests/cases/cif_filter_167.inp: OK
tests/cases/cif_filter_168.inp: OK
tests/cases/cif_filter_169.inp: OK
tests/cases/cif_filter_170.inp: OK
tests/cases/cif_filter_171.inp: OK
tests/cases/cif_filter_172.inp: OK
tests/cases/cif_filter_173.inp: OK
tests/cases/cif_filter_174.inp: OK
tests/cases/cif_filter_175.inp: OK
tests/cases/cif_filter_176.inp: OK
tests/cases/cif_filter_177.inp: OK
tests/cases/cif_filter_178.inp: OK
tests/cases/cif_filter_179.inp: OK
tests/cases/cif_filter_180.inp: OK
tests/cases/cif_filter_181.inp: OK
tests/cases/cif_filter_182.inp: OK
tests/cases/cif_filter_183.inp: OK
tests/cases/cif_filter_184.inp: OK
tests/cases/cif_filter_185.inp: OK
tests/cases/cif_filter_186.inp: OK
tests/cases/cif_filter_187.inp: OK
tests/cases/cif_filter_188.inp: OK
tests/cases/cif_filter_189.inp: OK
tests/cases/cif_filter_190.inp: OK
tests/cases/cif_filter_191.inp: OK
tests/cases/cif_filter_192.inp: OK
tests/cases/cif_find_duplicates_001.inp: OK
tests/cases/cif_find_duplicates_002.opt: OK
tests/cases/cif_find_duplicates_003.opt: OK
tests/cases/cif_find_duplicates_004.opt: OK
tests/cases/cif_find_duplicates_005.opt: OK
tests/cases/cif_find_duplicates_006.opt: OK
tests/cases/cif_find_duplicates_007.opt: OK
tests/cases/cif_find_duplicates_008.opt: OK
tests/cases/cif_find_duplicates_009.opt: OK
tests/cases/cif_find_duplicates_010.opt: OK
tests/cases/cif_find_duplicates_011.opt: OK
tests/cases/cif_find_symmetry_001.inp: FAILED:
49,52c49,52
< V1 V 0.5 0.8222 0.25 0.00000 Uiso 1.00
< H2 H 0.5 0.5149 0.25 0.00000 Uiso 0.50
< O9 O 0 0.7111 0.25 0.00000 Uiso 1.00
< O10 O 0 0.9262 0.25 0.00000 Uiso 1.00
---
> V1 V 0.5 0.1778 0.25 0.00000 Uiso 1.00
> H2 H 0.5 0.4851 0.25 0.00000 Uiso 0.50
> O9 O 0 0.2889 0.25 0.00000 Uiso 1.00
> O10 O 0 0.0738 0.25 0.00000 Uiso 1.00
tests/cases/cif_find_symmetry_002.inp: OK
tests/cases/cif_find_symmetry_003.inp: FAILED:
71c71
< Co CO1 0 0 0 1.0 Uiso 0.00684 1
---
> Co CO1 0 0 1 1.0 Uiso 0.00684 1
tests/cases/cif_find_symmetry_004.inp: Test skipped - test only compatible with x86_64 architecture
tests/cases/cif_find_symmetry_005.inp: FAILED:
32,33c32,33
< _cell_angle_alpha 89.9999831346
< _cell_angle_beta 89.9999831346
---
> _cell_angle_alpha 90.0000168654
> _cell_angle_beta 90.0000168654
tests/cases/cif_find_symmetry_006.inp: OK
tests/cases/cif_find_symmetry_007.inp: FAILED:
119,124c119,124
< 7 -x,-z,-y
< 8 x,z,y
< 9 -y,-x,-z
< 10 y,x,z
< 11 -z,-y,-x
< 12 z,y,x
---
> 7 -z,-y,-x
> 8 z,y,x
> 9 -x,-z,-y
> 10 x,z,y
> 11 -y,-x,-z
> 12 y,x,z
tests/cases/cif_find_symmetry_008.inp: FAILED:
2c2
< _cell_length_a 4.01206506674
---
> _cell_length_a 4.01206456672
5,7c5,7
< _cell_angle_alpha 90.0000000001
< _cell_angle_beta 89.9999999995
< _cell_angle_gamma 120.000007695
---
> _cell_angle_alpha 89.9999999999
> _cell_angle_beta 89.9999999996
> _cell_angle_gamma 119.999995327
24,25c24,25
< Ac 0.333333333333 0.666666666667 0.666666666667
< Ac 0.666666666667 0.333333333333 0.555533333333
---
> Ac 1 0 0
> Ac 0.666666666667 0.333333333333 0.111133333333
31,38c31,38
< 3 -x+y+z,-x,z
< 4 x-y-z,x,-z
< 5 -y,x-y-z,z
< 6 y,-x+y+z,-z
< 7 x-y-z,-y,-z
< 8 -x+y+z,y,z
< 9 y,x,-z
< 10 -y,-x,z
---
> 3 -y,x-y-z,z
> 4 y,-x+y+z,-z
> 5 -x+y+z,-x,z
> 6 x-y-z,x,-z
> 7 y,x,-z
> 8 -y,-x,z
> 9 x-y-z,-y,-z
> 10 -x+y+z,y,z
tests/cases/cif_find_symmetry_009.inp: Test skipped - test only compatible with x86_64 architecture
tests/cases/cif_find_symmetry_010.inp: FAILED:
24,30c24,30
< P 0.218900714208 0.510309571145 0.347909813557
< Pb 0.288910247394 0.974939834676 0.230842029195
< Rb 0.0211902417679 0.503420081018 0.0431900563665
< S 0.610100489162 0.758760220631 0.131630004336
< S 0.398999796834 0.751419303727 0.375199884376
< S 0.15329988904 0.531599874438 0.231339788987
< S 0.0472002125432 0.0038999088182 0.0880601242954
---
> P 0.218900714208 0.0103095711448 0.347909813557
> Pb 0.288910247394 0.474939834676 0.230842029195
> Rb 0.0211902417679 0.00342008101785 0.0431900563665
> S 0.610100489162 0.258760220631 0.131630004336
> S 0.398999796834 0.251419303727 0.375199884376
> S 0.15329988904 0.0315998744378 0.231339788987
> S 0.0472002125432 0.503899908818 0.0880601242954
tests/cases/cif_find_symmetry_011.inp: OK
tests/cases/cif_find_symmetry_012.inp: Test skipped - test only compatible with x86_64 architecture
tests/cases/cif_find_symmetry_013.inp: FAILED:
6c6
< _cell_angle_alpha 90.0000002967
---
> _cell_angle_alpha 89.9999997033
8c8
< _cell_angle_gamma 89.9999852376
---
> _cell_angle_gamma 90.0000147624
39c39
< H 0.999999090751 0.249999090752 0.249930794315 1
---
> H 9.09248499881e-07 0.749999090752 0.750069205684 1
tests/cases/cif_fix_values_001.inp: OK
tests/cases/cif_fix_values_002.inp: OK
tests/cases/cif_fix_values_003.inp: OK
tests/cases/cif_fix_values_004.inp: OK
tests/cases/cif_fix_values_005.inp: OK
tests/cases/cif_fix_values_006.inp: OK
tests/cases/cif_fix_values_007.inp: OK
tests/cases/cif_fix_values_008.inp: OK
tests/cases/cif_fix_values_009.inp: OK
tests/cases/cif_fix_values_010.inp: OK
tests/cases/cif_fix_values_011.inp: OK
tests/cases/cif_fix_values_012.inp: OK
tests/cases/cif_fix_values_013.inp: OK
tests/cases/cif_fix_values_014.inp: OK
tests/cases/cif_fix_values_015.inp: OK
tests/cases/cif_fix_values_016.inp: OK
tests/cases/cif_fix_values_017.inp: OK
tests/cases/cif_fix_values_018.inp: OK
tests/cases/cif_fix_values_019.inp: OK
tests/cases/cif_fix_values_020.inp: OK
tests/cases/cif_fix_values_021.inp: OK
tests/cases/cif_fix_values_022.inp: OK
tests/cases/cif_fix_values_023.inp: OK
tests/cases/cif_fix_values_024.inp: OK
tests/cases/cif_fix_values_025.inp: OK
tests/cases/cif_fix_values_026.inp: OK
tests/cases/cif_fix_values_027.inp: OK
tests/cases/cif_fix_values_028.inp: OK
tests/cases/cif_fix_values_029.inp: OK
tests/cases/cif_fix_values_030.inp: OK
tests/cases/cif_fix_values_031.inp: OK
tests/cases/cif_fix_values_032.inp: OK
tests/cases/cif_fix_values_033.inp: OK
tests/cases/cif_fix_values_034.inp: OK
tests/cases/cif_fix_values_035.inp: OK
tests/cases/cif_fix_values_036.inp: OK
tests/cases/cif_fix_values_037.inp: OK
tests/cases/cif_fix_values_038.inp: OK
tests/cases/cif_fix_values_039.inp: OK
tests/cases/cif_fix_values_040.inp: OK
tests/cases/cif_fix_values_041.inp: OK
tests/cases/cif_fix_values_042.inp: OK
tests/cases/cif_fix_values_043.inp: OK
tests/cases/cif_fix_values_044.inp: OK
tests/cases/cif_fix_values_045.inp: OK
tests/cases/cif_fix_values_046.inp: OK
tests/cases/cif_fix_values_047.inp: OK
tests/cases/cif_fix_values_048.inp: OK
tests/cases/cif_fix_values_049.inp: OK
tests/cases/cif_fix_values_050.inp: OK
tests/cases/cif_fix_values_051.inp: OK
tests/cases/cif_fix_values_052.inp: OK
tests/cases/cif_fix_values_053.inp: OK
tests/cases/cif_fix_values_054.inp: OK
tests/cases/cif_fix_values_055.inp: OK
tests/cases/cif_fix_values_056.inp: OK
tests/cases/cif_fix_values_057.inp: OK
tests/cases/cif_fix_values_058.inp: OK
tests/cases/cif_fix_values_059.inp: OK
tests/cases/cif_fix_values_060.inp: OK
tests/cases/cif_fix_values_061.inp: OK
tests/cases/cif_fix_values_062.inp: OK
tests/cases/cif_fix_values_063.inp: OK
tests/cases/cif_fix_values_064.inp: OK
tests/cases/cif_fix_values_065.inp: OK
tests/cases/cif_fix_values_066.inp: OK
tests/cases/cif_fix_values_067.inp: OK
tests/cases/cif_fix_values_068.inp: OK
tests/cases/cif_fix_values_069.inp: OK
tests/cases/cif_fix_values_070.inp: OK
tests/cases/cif_fix_values_071.inp: OK
tests/cases/cif_fix_values_072.inp: OK
tests/cases/cif_fix_values_073.inp: OK
tests/cases/cif_fix_values_074.inp: OK
tests/cases/cif_fix_values_075.inp: OK
tests/cases/cif_fix_values_076.inp: OK
tests/cases/cif_fix_values_077.inp: OK
tests/cases/cif_fix_values_078.inp: OK
tests/cases/cif_fix_values_079.inp: OK
tests/cases/cif_fix_values_080.inp: OK
tests/cases/cif_fix_values_081.inp: OK
tests/cases/cif_fix_values_082.inp: OK
tests/cases/cif_fix_values_083.inp: OK
tests/cases/cif_fix_values_084.inp: OK
tests/cases/cif_fix_values_085.inp: OK
tests/cases/cif_fix_values_086.inp: OK
tests/cases/cif_fix_values_087.inp: OK
tests/cases/cif_fix_values_088.inp: OK
tests/cases/cif_fix_values_089.inp: OK
tests/cases/cif_fix_values_090.inp: OK
tests/cases/cif_fix_values_091.inp: OK
tests/cases/cif_fix_values_092.inp: OK
tests/cases/cif_fix_values_093.inp: OK
tests/cases/cif_fix_values_094.inp: OK
tests/cases/cif_fix_values_095.inp: OK
tests/cases/cif_fix_values_096.inp: OK
tests/cases/cif_fix_values_097.inp: OK
tests/cases/cif_fix_values_098.inp: OK
tests/cases/cif_fix_values_099.inp: OK
tests/cases/cif_fix_values_100.inp: OK
tests/cases/cif_fix_values_101.inp: OK
tests/cases/cif_fix_values_102.inp: OK
tests/cases/cif_fix_values_103.inp: OK
tests/cases/cif_fix_values_104.inp: OK
tests/cases/cif_fix_values_105.inp: OK
tests/cases/cif_fix_values_106.inp: OK
tests/cases/cif_fix_values_107.inp: OK
tests/cases/cif_fix_values_108.inp: OK
tests/cases/cif_fix_values_109.inp: OK
tests/cases/cif_fix_values_110.inp: OK
tests/cases/cif_fix_values_111.inp: OK
tests/cases/cif_fix_values_112.inp: OK
tests/cases/cif_fix_values_113.inp: OK
tests/cases/cif_fix_values_114.inp: OK
tests/cases/cif_fix_values_115.inp: OK
tests/cases/cif_fix_values_116.inp: OK
tests/cases/cif_fix_values_117.opt: OK
tests/cases/cif_fix_values_118.inp: OK
tests/cases/cif_fix_values_119.inp: OK
tests/cases/cif_hkl_COD_number_001.inp: OK
tests/cases/cif_hkl_COD_number_002.inp: OK
tests/cases/cif_hkl_COD_number_003.inp: OK
tests/cases/cif_hkl_COD_number_004.inp: OK
tests/cases/cif_hkl_check_001.opt: OK
tests/cases/cif_hkl_check_002.opt: OK
tests/cases/cif_hkl_check_003.opt: OK
tests/cases/cif_hkl_check_004.opt: OK
tests/cases/cif_hkl_check_005.opt: OK
tests/cases/cif_hkl_check_006.opt: OK
tests/cases/cif_hkl_check_007.opt: OK
tests/cases/cif_hkl_check_008.opt: OK
tests/cases/cif_hkl_check_009.opt: OK
tests/cases/cif_hkl_check_010.opt: OK
tests/cases/cif_hkl_check_011.opt: OK
tests/cases/cif_hkl_check_012.opt: OK
tests/cases/cif_hkl_check_013.opt: OK
tests/cases/cif_hkl_check_014.opt: OK
tests/cases/cif_hkl_check_015.opt: OK
tests/cases/cif_hkl_check_016.opt: OK
tests/cases/cif_hkl_check_017.opt: OK
tests/cases/cif_mark_disorder_001.opt: OK
tests/cases/cif_mark_disorder_002.inp: OK
tests/cases/cif_mark_disorder_003.inp: OK
tests/cases/cif_mark_disorder_004.inp: OK
tests/cases/cif_mark_disorder_005.inp: OK
tests/cases/cif_mark_disorder_006.inp: OK
tests/cases/cif_mark_disorder_007.inp: OK
tests/cases/cif_mark_disorder_008.inp: OK
tests/cases/cif_mark_disorder_009.inp: OK
tests/cases/cif_mark_disorder_010.inp: OK
tests/cases/cif_mark_disorder_011.inp: OK
tests/cases/cif_mark_disorder_012.inp: OK
tests/cases/cif_mark_disorder_013.inp: OK
tests/cases/cif_mark_disorder_014.inp: OK
tests/cases/cif_mark_disorder_015.inp: OK
tests/cases/cif_mark_disorder_016.inp: OK
tests/cases/cif_mark_disorder_017.inp: OK
tests/cases/cif_mark_disorder_018.inp: OK
tests/cases/cif_mark_disorder_019.inp: OK
tests/cases/cif_mark_disorder_020.inp: OK
tests/cases/cif_mark_disorder_021.inp: OK
tests/cases/cif_mark_disorder_022.inp: OK
tests/cases/cif_merge_001.opt: OK
tests/cases/cif_merge_002.opt: OK
tests/cases/cif_merge_003.opt: OK
tests/cases/cif_merge_004.opt: OK
tests/cases/cif_merge_005.opt: OK
tests/cases/cif_merge_006.opt: OK
tests/cases/cif_merge_007.opt: OK
tests/cases/cif_molecule_001.inp: OK
tests/cases/cif_molecule_002.inp: OK
tests/cases/cif_molecule_003.inp: OK
tests/cases/cif_molecule_004.inp: OK
tests/cases/cif_molecule_005.inp: OK
tests/cases/cif_molecule_006.inp: OK
tests/cases/cif_molecule_007.inp: OK
tests/cases/cif_molecule_008.inp: OK
tests/cases/cif_molecule_009.inp: OK
tests/cases/cif_molecule_010.inp: OK
tests/cases/cif_molecule_011.inp: OK
tests/cases/cif_molecule_012.inp: OK
tests/cases/cif_molecule_013.inp: OK
tests/cases/cif_molecule_014.inp: OK
tests/cases/cif_molecule_015.inp: OK
tests/cases/cif_molecule_016.inp: OK
tests/cases/cif_molecule_017.inp: OK
tests/cases/cif_molecule_018.inp: OK
tests/cases/cif_molecule_019.inp: OK
tests/cases/cif_molecule_020.inp: OK
tests/cases/cif_molecule_021.inp: OK
tests/cases/cif_molecule_022.inp: OK
tests/cases/cif_molecule_023.inp: OK
tests/cases/cif_molecule_024.inp: OK
tests/cases/cif_molecule_025.inp: OK
tests/cases/cif_molecule_026.inp: OK
tests/cases/cif_molecule_027.inp: OK
tests/cases/cif_molecule_028.inp: OK
tests/cases/cif_molecule_029.inp: OK
tests/cases/cif_molecule_030.inp: OK
tests/cases/cif_molecule_031.inp: OK
tests/cases/cif_molecule_032.inp: OK
tests/cases/cif_molecule_033.inp: OK
tests/cases/cif_molecule_034.inp: OK
tests/cases/cif_molecule_035.inp: OK
tests/cases/cif_molecule_036.inp: OK
tests/cases/cif_molecule_037.inp: OK
tests/cases/cif_molecule_038.inp: OK
tests/cases/cif_molecule_039.inp: OK
tests/cases/cif_molecule_040.inp: OK
tests/cases/cif_molecule_041.inp: OK
tests/cases/cif_molecule_042.inp: OK
tests/cases/cif_molecule_043.inp: OK
tests/cases/cif_molecule_044.inp: OK
tests/cases/cif_molecule_045.inp: OK
tests/cases/cif_molecule_046.inp: OK
tests/cases/cif_molecule_047.inp: OK
tests/cases/cif_molecule_048.inp: OK
tests/cases/cif_molecule_049.inp: OK
tests/cases/cif_molecule_050.inp: OK
tests/cases/cif_molecule_051.inp: OK
tests/cases/cif_molecule_052.inp: OK
tests/cases/cif_molecule_053.inp: OK
tests/cases/cif_molecule_054.inp: OK
tests/cases/cif_molecule_055.inp: OK
tests/cases/cif_molecule_056.inp: OK
tests/cases/cif_molecule_057.inp: OK
tests/cases/cif_molecule_058.inp: OK
tests/cases/cif_molecule_059.inp: OK
tests/cases/cif_molecule_060.inp: OK
tests/cases/cif_molecule_061.inp: OK
tests/cases/cif_molecule_062.inp: OK
tests/cases/cif_molecule_063.inp: OK
tests/cases/cif_molecule_064.inp: OK
tests/cases/cif_molecule_065.opt: OK
tests/cases/cif_molecule_066.opt: OK
tests/cases/cif_molecule_067.opt: OK
tests/cases/cif_molecule_068.opt: OK
tests/cases/cif_molecule_069.opt: OK
tests/cases/cif_molecule_070.inp: OK
tests/cases/cif_molecule_071.inp: OK
tests/cases/cif_molecule_072.inp: OK
tests/cases/cif_molecule_073.inp: OK
tests/cases/cif_molecule_074.inp: OK
tests/cases/cif_molecule_075.inp: OK
tests/cases/cif_molecule_076.inp: OK
tests/cases/cif_molecule_077.inp: OK
tests/cases/cif_molecule_078.inp: OK
tests/cases/cif_molecule_079.inp: OK
tests/cases/cif_molecule_080.inp: OK
tests/cases/cif_molecule_081.inp: OK
tests/cases/cif_molecule_082.inp: OK
tests/cases/cif_molecule_083.inp: OK
tests/cases/cif_molecule_084.inp: OK
tests/cases/cif_molecule_085.inp: OK
tests/cases/cif_molecule_086.inp: OK
tests/cases/cif_molecule_087.inp: OK
tests/cases/cif_molecule_088.inp: OK
tests/cases/cif_molecule_089.inp: OK
tests/cases/cif_molecule_090.inp: OK
tests/cases/cif_molecule_091.inp: OK
tests/cases/cif_molecule_092.inp: OK
tests/cases/cif_molecule_093.inp: OK
tests/cases/cif_molecule_094.inp: OK
tests/cases/cif_molecule_095.inp: OK
tests/cases/cif_molecule_096.inp: OK
tests/cases/cif_molecule_097.inp: OK
tests/cases/cif_molecule_098.inp: OK
tests/cases/cif_molecule_099.inp: OK
tests/cases/cif_molecule_100.inp: OK
tests/cases/cif_molecule_101.inp: OK
tests/cases/cif_molecule_102.inp: OK
tests/cases/cif_molecule_103.inp: OK
tests/cases/cif_molecule_104.inp: OK
tests/cases/cif_molecule_105.inp: OK
tests/cases/cif_molecule_106.inp: OK
tests/cases/cif_molecule_107.inp: OK
tests/cases/cif_molecule_108.inp: OK
tests/cases/cif_molecule_109.inp: OK
tests/cases/cif_molecule_110.inp: OK
tests/cases/cif_molecule_111.inp: OK
tests/cases/cif_molecule_112.inp: OK
tests/cases/cif_molecule_113.inp: OK
tests/cases/cif_molecule_114.inp: OK
tests/cases/cif_molecule_115.inp: OK
tests/cases/cif_molecule_116.inp: OK
tests/cases/cif_molecule_117.inp: OK
tests/cases/cif_molecule_118.inp: OK
tests/cases/cif_molecule_119.inp: OK
tests/cases/cif_molecule_120.inp: OK
tests/cases/cif_molecule_121.inp: OK
tests/cases/cif_molecule_122.inp: OK
tests/cases/cif_molecule_123.inp: OK
tests/cases/cif_molecule_124.inp: OK
tests/cases/cif_molecule_125.inp: OK
tests/cases/cif_molecule_126.inp: OK
tests/cases/cif_molecule_127.inp: OK
tests/cases/cif_molecule_128.inp: OK
tests/cases/cif_molecule_129.inp: OK
tests/cases/cif_molecule_130.inp: OK
tests/cases/cif_molecule_131.inp: OK
tests/cases/cif_molecule_132.inp: OK
tests/cases/cif_molecule_133.inp: OK
tests/cases/cif_molecule_134.inp: OK
tests/cases/cif_molecule_135.inp: OK
tests/cases/cif_molecule_136.inp: OK
tests/cases/cif_molecule_137.inp: OK
tests/cases/cif_molecule_138.inp: OK
tests/cases/cif_molecule_139.inp: OK
tests/cases/cif_molecule_140.inp: OK
tests/cases/cif_molecule_141.inp: OK
tests/cases/cif_molecule_142.inp: OK
tests/cases/cif_molecule_143.inp: OK
tests/cases/cif_molecule_144.inp: OK
tests/cases/cif_molecule_145.inp: OK
tests/cases/cif_molecule_146.inp: OK
tests/cases/cif_molecule_147.inp: OK
tests/cases/cif_molecule_148.inp: OK
tests/cases/cif_molecule_149.inp: OK
tests/cases/cif_molecule_150.inp: OK
tests/cases/cif_molecule_151.inp: OK
tests/cases/cif_molecule_152.inp: OK
tests/cases/cif_molecule_153.inp: OK
tests/cases/cif_molecule_154.inp: OK
tests/cases/cif_molecule_155.inp: OK
tests/cases/cif_molecule_156.inp: OK
tests/cases/cif_molecule_157.inp: OK
tests/cases/cif_molecule_158.inp: OK
tests/cases/cif_molecule_159.inp: OK
tests/cases/cif_molecule_160.inp: OK
tests/cases/cif_molecule_161.inp: OK
tests/cases/cif_molecule_162.inp: OK
tests/cases/cif_molecule_163.inp: OK
tests/cases/cif_molecule_164.inp: OK
tests/cases/cif_molecule_165.inp: OK
tests/cases/cif_molecule_166.inp: OK
tests/cases/cif_molecule_167.inp: OK
tests/cases/cif_molecule_168.inp: OK
tests/cases/cif_molecule_169.inp: OK
tests/cases/cif_molecule_170.inp: OK
tests/cases/cif_molecule_171.inp: OK
tests/cases/cif_molecule_172.inp: OK
tests/cases/cif_molecule_173.inp: OK
tests/cases/cif_molecule_174.inp: OK
tests/cases/cif_molecule_175.inp: OK
tests/cases/cif_molecule_176.inp: OK
tests/cases/cif_molecule_177.inp: OK
tests/cases/cif_molecule_178.inp: OK
tests/cases/cif_molecule_179.inp: OK
tests/cases/cif_molecule_180.inp: OK
tests/cases/cif_molecule_181.inp: OK
tests/cases/cif_molecule_182.inp: OK
tests/cases/cif_molecule_183.inp: OK
tests/cases/cif_molecule_184.inp: OK
tests/cases/cif_molecule_185.inp: OK
tests/cases/cif_molecule_186.inp: OK
tests/cases/cif_molecule_187.inp: OK
tests/cases/cif_molecule_188.inp: OK
tests/cases/cif_molecule_189.inp: OK
tests/cases/cif_molecule_190.inp: OK
tests/cases/cif_molecule_191.inp: OK
tests/cases/cif_molecule_192.inp: OK
tests/cases/cif_molecule_193.inp: OK
tests/cases/cif_molecule_194.inp: OK
tests/cases/cif_molecule_195.inp: OK
tests/cases/cif_molecule_196.inp: OK
tests/cases/cif_molecule_197.inp: OK
tests/cases/cif_molecule_198.inp: OK
tests/cases/cif_molecule_199.inp: OK
tests/cases/cif_molecule_200.inp: OK
tests/cases/cif_molecule_201.inp: OK
tests/cases/cif_molecule_202.inp: OK
tests/cases/cif_molecule_203.inp: OK
tests/cases/cif_molecule_204.inp: OK
tests/cases/cif_molecule_205.inp: OK
tests/cases/cif_molecule_206.inp: OK
tests/cases/cif_molecule_207.inp: OK
tests/cases/cif_molecule_208.inp: OK
tests/cases/cif_molecule_209.inp: OK
tests/cases/cif_molecule_210.inp: OK
tests/cases/cif_molecule_211.inp: OK
tests/cases/cif_molecule_212.inp: OK
tests/cases/cif_molecule_213.inp: OK
tests/cases/cif_molecule_214.inp: OK
tests/cases/cif_molecule_215.inp: OK
tests/cases/cif_molecule_216.inp: OK
tests/cases/cif_molecule_217.inp: OK
tests/cases/cif_molecule_218.inp: OK
tests/cases/cif_molecule_219.inp: OK
tests/cases/cif_molecule_220.inp: OK
tests/cases/cif_molecule_221.inp: OK
tests/cases/cif_molecule_222.inp: OK
tests/cases/cif_molecule_223.inp: OK
tests/cases/cif_molecule_224.inp: OK
tests/cases/cif_molecule_225.inp: OK
tests/cases/cif_molecule_226.inp: OK
tests/cases/cif_molecule_227.inp: OK
tests/cases/cif_molecule_228.inp: OK
tests/cases/cif_mpod_v1_to_v2_001.inp: OK
tests/cases/cif_mpod_v1_to_v2_002.inp: OK
tests/cases/cif_mpod_v1_to_v2_003.inp: OK
tests/cases/cif_mpod_v1_to_v2_004.inp: OK
tests/cases/cif_mpod_v1_to_v2_005.inp: OK
tests/cases/cif_mpod_v1_to_v2_006.inp: OK
tests/cases/cif_mpod_v1_to_v2_007.inp: OK
tests/cases/cif_mpod_v1_to_v2_008.inp: OK
tests/cases/cif_mpod_v1_to_v2_009.inp: OK
tests/cases/cif_mpod_v1_to_v3_001.inp: OK
tests/cases/cif_mpod_v1_to_v3_002.inp: OK
tests/cases/cif_mpod_v1_to_v3_003.inp: OK
tests/cases/cif_mpod_v1_to_v3_004.inp: OK
tests/cases/cif_mpod_v1_to_v3_005.inp: OK
tests/cases/cif_mpod_v1_to_v3_006.inp: OK
tests/cases/cif_mpod_v1_to_v3_007.inp: OK
tests/cases/cif_mpod_v1_to_v3_008.inp: OK
tests/cases/cif_mpod_v1_to_v3_009.inp: OK
tests/cases/cif_mpod_v1_to_v3_010.inp: OK
tests/cases/cif_mpod_v1_to_v3_011.inp: OK
tests/cases/cif_mpod_v2_to_v1_001.inp: OK
tests/cases/cif_mpod_v3_to_v1_001.inp: OK
tests/cases/cif_mpod_v3_to_v1_002.inp: OK
tests/cases/cif_mpod_v3_to_v1_003.inp: OK
tests/cases/cif_overlay_001.opt: OK
tests/cases/cif_overlay_002.opt: OK
tests/cases/cif_p1_001.inp: OK
tests/cases/cif_p1_002.inp: OK
tests/cases/cif_p1_003.inp: OK
tests/cases/cif_p1_004.inp: OK
tests/cases/cif_p1_005.inp: OK
tests/cases/cif_p1_006.inp: OK
tests/cases/cif_p1_007.inp: OK
tests/cases/cif_p1_008.inp: OK
tests/cases/cif_p1_009.inp: OK
tests/cases/cif_printout_001.inp: OK
tests/cases/cif_printout_002.inp: OK
tests/cases/cif_printout_003.inp: OK
tests/cases/cif_printout_004.inp: OK
tests/cases/cif_printout_005.inp: OK
tests/cases/cif_printout_006.inp: OK
tests/cases/cif_printout_007.inp: OK
tests/cases/cif_printout_008.inp: OK
tests/cases/cif_printout_009.inp: OK
tests/cases/cif_printout_010.inp: OK
tests/cases/cif_printout_011.inp: OK
tests/cases/cif_printout_012.inp: OK
tests/cases/cif_printout_013.inp: OK
tests/cases/cif_printout_014.inp: OK
tests/cases/cif_reduce_Niggli_001.inp: OK
tests/cases/cif_reduce_Niggli_002.inp: OK
tests/cases/cif_reduce_Niggli_003.inp: OK
tests/cases/cif_reduce_Niggli_004.inp: OK
tests/cases/cif_reduce_Niggli_005.inp: OK
tests/cases/cif_reduce_Niggli_006.inp: OK
tests/cases/cif_reduce_cell_001.inp: OK
tests/cases/cif_reduce_cell_002.inp: OK
tests/cases/cif_reduce_cell_003.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_001.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_002.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_003.opt: OK
tests/cases/cif_reformat_AMCSD_author_names_004.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_005.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_006.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_007.inp: OK
tests/cases/cif_reformat_AMCSD_author_names_008.inp: OK
tests/cases/cif_reformat_pubmed_author_names_001.inp: OK
tests/cases/cif_reformat_uppercase_author_names_001.inp: OK
tests/cases/cif_reformat_uppercase_author_names_002.inp: OK
tests/cases/cif_reformat_uppercase_author_names_003.inp: OK
tests/cases/cif_reformat_uppercase_author_names_004.inp: OK
tests/cases/cif_select_001.inp: OK
tests/cases/cif_select_002.inp: OK
tests/cases/cif_select_003.inp: OK
tests/cases/cif_select_004.inp: OK
tests/cases/cif_select_005.inp: OK
tests/cases/cif_select_006.inp: OK
tests/cases/cif_select_007.inp: OK
tests/cases/cif_select_008.inp: OK
tests/cases/cif_select_009.inp: OK
tests/cases/cif_select_010.opt: OK
tests/cases/cif_select_011.inp: OK
tests/cases/cif_select_012.inp: OK
tests/cases/cif_set_value_001.inp: OK
tests/cases/cif_set_value_002.inp: OK
tests/cases/cif_set_value_003.inp: OK
tests/cases/cif_sort_atoms_001.inp: OK
tests/cases/cif_sort_atoms_002.inp: OK
tests/cases/cif_sort_atoms_003.inp: OK
tests/cases/cif_split_001.inp: OK
tests/cases/cif_split_002.inp: OK
tests/cases/cif_split_003.inp: OK
tests/cases/cif_split_004.inp: OK
tests/cases/cif_split_005.inp: OK
tests/cases/cif_tags_in_list_001.inp: OK
tests/cases/cif_tags_in_list_002.inp: OK
tests/cases/cif_tcod_tree_001.inp: OK
tests/cases/cif_tcod_tree_002.inp: OK
tests/cases/cif_tcod_tree_003.inp: OK
tests/cases/cif_tcod_tree_004.inp: OK
tests/cases/cif_validate_001.inp: OK
tests/cases/cif_validate_002.inp: OK
tests/cases/cif_validate_003.inp: OK
tests/cases/cif_validate_004.inp: OK
tests/cases/cif_validate_005.inp: OK
tests/cases/cif_validate_006.inp: OK
tests/cases/cif_validate_007.inp: OK
tests/cases/cif_validate_008.inp: OK
tests/cases/cif_validate_009.inp: OK
tests/cases/cif_validate_010.inp: OK
tests/cases/cif_validate_011.inp: OK
tests/cases/cif_validate_012.inp: OK
tests/cases/cif_validate_013.inp: OK
tests/cases/cif_validate_014.inp: OK
tests/cases/cif_validate_015.inp: OK
tests/cases/cif_validate_016.inp: OK
tests/cases/cif_validate_017.inp: OK
tests/cases/cif_validate_018.inp: OK
tests/cases/cif_validate_019.inp: OK
tests/cases/cif_validate_020.inp: OK
tests/cases/cif_validate_021.inp: OK
tests/cases/cif_validate_022.inp: OK
tests/cases/cif_validate_023.inp: OK
tests/cases/cif_validate_024.opt: OK
tests/cases/cif_validate_025.inp: OK
tests/cases/cif_validate_026.inp: OK
tests/cases/cif_validate_027.inp: OK
tests/cases/cif_validate_028.inp: OK
tests/cases/cif_validate_029.inp: OK
tests/cases/cif_validate_030.inp: OK
tests/cases/cif_values_001.inp: OK
tests/cases/cif_values_002.inp: OK
tests/cases/cif_values_003.inp: OK
tests/cases/cif_values_004.inp: OK
tests/cases/cif_values_005.inp: OK
tests/cases/cif_values_006.inp: OK
tests/cases/cif_values_007.inp: OK
tests/cases/cif_values_008.opt: OK
tests/cases/cif_values_009.opt: OK
tests/cases/cif_values_010.opt: OK
tests/cases/cif_values_011.opt: OK
tests/cases/cif_values_012.opt: OK
tests/cases/cif_values_013.opt: OK
tests/cases/cif_values_014.opt: OK
tests/cases/cif_values_015.inp: OK
tests/cases/cif_values_016.inp: OK
tests/cases/cif_values_017.inp: OK
tests/cases/cif_values_018.inp: OK
tests/cases/cif_values_019.inp: OK
tests/cases/cif_values_020.inp: OK
tests/cases/cif_values_021.inp: OK
tests/cases/cif_values_022.inp: OK
tests/cases/cif_values_023.inp: OK
tests/cases/cif_values_024.inp: OK
tests/cases/cif_values_025.inp: OK
tests/cases/cif_values_026.inp: OK
tests/cases/cod2rdf_001.opt: OK
tests/cases/cod2rdf_002.opt: OK
tests/cases/cod2rdf_003.opt: OK
tests/cases/cod2rdf_004.opt: OK
tests/cases/cod2rdf_005.opt: OK
tests/cases/cod2rdf_006.opt: OK
tests/cases/cod2rdf_007.opt: OK
tests/cases/cod2rdf_008.opt: OK
tests/cases/cod2rdf_009.opt: OK
tests/cases/cod2rdf_010.opt: OK
tests/cases/cod2rdf_011.opt: OK
tests/cases/cod2rdf_012.opt: OK
tests/cases/cod2rdf_013.opt: OK
tests/cases/cod2rdf_014.opt: OK
tests/cases/cod2rdf_015.opt: OK
tests/cases/cod2rdf_016.opt: OK
tests/cases/cod2rdf_017.opt: OK
tests/cases/cod2rdf_018.opt: OK
tests/cases/cod2rdf_019.opt: OK
tests/cases/cod2rdf_020.opt: OK
tests/cases/cod2rdf_021.opt: OK
tests/cases/cod2rdf_022.opt: OK
tests/cases/cod2rdf_023.opt: OK
tests/cases/cod2rdf_024.opt: OK
tests/cases/cod2rdf_025.opt: OK
tests/cases/cod2rdf_026.opt: OK
tests/cases/cod2rdf_027.opt: OK
tests/cases/cod_manage_related_001.inp: OK
tests/cases/cod_manage_related_002.inp: OK
tests/cases/cod_manage_related_003.inp: OK
tests/cases/cod_manage_related_004.inp: OK
tests/cases/cod_manage_related_005.inp: OK
tests/cases/cod_manage_related_006.inp: OK
tests/cases/cod_manage_related_007.inp: OK
tests/cases/cod_manage_related_008.inp: OK
tests/cases/cod_manage_related_009.inp: OK
tests/cases/cod_manage_related_010.inp: OK
tests/cases/cod_manage_related_011.inp: OK
tests/cases/cod_manage_related_012.inp: OK
tests/cases/cod_predeposition_check_001.opt: OK
tests/cases/cod_predeposition_check_002.opt: OK
tests/cases/cod_predeposition_check_003.opt: OK
tests/cases/cod_predeposition_check_004.opt: FAILED:
1,2c1
< scripts/cod_predeposition_check: tests/inputs/loop_unquoted_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/loop_unquoted_01.inp: ERROR, file became empty after filtering with cif_filter.
---
> scripts/cod_predeposition_check: tests/inputs/loop_unquoted_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/loop_unquoted_01.inp: ERROR, file became empty after filtering with cif_filter.
tests/cases/cod_predeposition_check_005.opt: OK
tests/cases/cod_predeposition_check_006.opt: OK
tests/cases/cod_predeposition_check_007.opt: OK
tests/cases/cod_predeposition_check_008.opt: OK
tests/cases/cod_predeposition_check_009.opt: FAILED:
1,6c1
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- additional symmetry operations ['-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3', 'y,x,-z'] are required by the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- symmetry operations ['-x,-x+y,-z+2/3', 'x-y,-y,-z', 'y,x,-z+1/3'] do not belong to the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif: NOTE, 2 NOTE(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif: WARNING, journals 'Zeitschrift fur Kristallographie' of data_quartz and 'Journal of Chemical Physics' of data_1011023 indicate that the data blocks belong to different COD number ranges -- please submit them as separate CIFs.
---
> scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.scripts/cod_predeposition_check: tests/inputs/quartz-and-water.cif: WARNING, journals 'Zeitschrift fur Kristallographie' of data_quartz and 'Journal of Chemical Physics' of data_1011023 indicate that the data blocks belong to different COD number ranges -- please submit them as separate CIFs.
tests/cases/cod_predeposition_check_010.opt: FAILED:
1,6c1
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- additional symmetry operations ['-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3', 'y,x,-z'] are required by the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- symmetry operations ['-x,-x+y,-z+2/3', 'x-y,-y,-z', 'y,x,-z+1/3'] do not belong to the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif: NOTE, 2 NOTE(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_1011023: NOTE, tag '_cod_database_code' value '1011023' will be overwritten upon deposition.
---
> scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_1011023: NOTE, tag '_cod_database_code' value '1011023' will be overwritten upon deposition.
9d3
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.
tests/cases/cod_predeposition_check_011.opt: FAILED:
1,6c1
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- additional symmetry operations ['-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3', 'y,x,-z'] are required by the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- symmetry operations ['-x,-x+y,-z+2/3', 'x-y,-y,-z', 'y,x,-z+1/3'] do not belong to the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif: NOTE, 2 NOTE(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_1011023: WARNING, author list in the data block data_quartz (Glinnemann J; King H E; Schulz H; Hahn T; La Placa S J; Dacol F) is not the same as in the data block data_1011023 (Bernal, J D; Fowler, R H) -- please make sure that all data are authored by the same people when depositing multiple data blocks.
---
> scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_1011023: WARNING, author list in the data block data_quartz (Glinnemann J; King H E; Schulz H; Hahn T; La Placa S J; Dacol F) is not the same as in the data block data_1011023 (Bernal, J D; Fowler, R H) -- please make sure that all data are authored by the same people when depositing multiple data blocks.
tests/cases/cod_predeposition_check_012.opt: FAILED:
1,6c1
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- additional symmetry operations ['-x,-x+y,-z+1/3', 'x-y,-y,-z+2/3', 'y,x,-z'] are required by the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: NOTE, symmetry operation set is not compatible with the declared space group -- symmetry operations ['-x,-x+y,-z+2/3', 'x-y,-y,-z', 'y,x,-z+1/3'] do not belong to the 'P 31 2 1' space group.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif: NOTE, 2 NOTE(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif: WARNING, file supplied for replacement should have only one data block.
---
> scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, data name '_chemical_name' is not recognised.scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif data_quartz: WARNING, the space group could not be estimated from the symmetry operators.scripts/cod_predeposition_check: tests/inputs/quartz-and-water-same-journal.cif: WARNING, file supplied for replacement should have only one data block.
tests/cases/cod_predeposition_check_013.opt: FAILED:
1,2d0
< scripts/cod_predeposition_check: tests/inputs/8100760.cif data_8100760: NOTE, data item '_chemical_melting_point' value '104\/oC' was changed to '377.15' -- it was converted from degrees Celsius(C) to Kelvins(K).
< scripts/cod_predeposition_check: tests/inputs/8100760.cif: NOTE, 1 WARNING(s) encountered.
tests/cases/cod_predeposition_check_014.opt: FAILED:
1,2d0
< scripts/cod_predeposition_check: tests/inputs/8100760.cif data_8100760: NOTE, data item '_chemical_melting_point' value '104\/oC' was changed to '377.15' -- it was converted from degrees Celsius(C) to Kelvins(K).
< scripts/cod_predeposition_check: tests/inputs/8100760.cif: NOTE, 1 WARNING(s) encountered.
tests/cases/cod_predeposition_check_015.opt: FAILED:
1,2d0
< scripts/cod_predeposition_check: tests/inputs/8100760.cif data_8100760: NOTE, data item '_chemical_melting_point' value '104\/oC' was changed to '377.15' -- it was converted from degrees Celsius(C) to Kelvins(K).
< scripts/cod_predeposition_check: tests/inputs/8100760.cif: NOTE, 1 WARNING(s) encountered.
tests/cases/cod_predeposition_check_016.opt: FAILED:
2,4c2,40
< scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif data_1000055: WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif: NOTE, 4 WARNING(s) encountered.
< scripts/cod_predeposition_check: cif_cod_check encountered 1 warning(s).
---
> scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif data_1000055: NOTE, tag '_cod_database_code' value '1000055' will be overwritten upon deposition.
> scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif data_1000055: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
> scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif data_1000055: WARNING, not enough data to estimate Z; crystal density undefined; molecular weight undefined -- assuming Z = 1.
> scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif data_1000055: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
> scripts/cod_predeposition_check: tests/inputs/1000055-wrong-symops.cif data_1000055: WARNING, not enough data to estimate Z; crystal density undefined; molecular weight undefined -- assuming Z = 1.
> CIF data_1000055
> CIF loop_
> CIF _publ_author_name
> CIF 'Zavalij, P'
> CIF _journal_name_full 'To be published'
> CIF _chemical_formula_sum 'B6 La'
> CIF _space_group_IT_number 1
> CIF _space_group_name_Hall 'P 1'
> CIF _space_group_name_H-M_alt 'P 1'
> CIF _symmetry_cell_setting cubic
> CIF _symmetry_equiv_pos_as_xyz x,y,z
> CIF _symmetry_space_group_name_H-M 'P 1'
> CIF _cell_angle_alpha 90.0
> CIF _cell_angle_beta 90.0
> CIF _cell_angle_gamma 90.0
> CIF _cell_length_a 4.157597(17)
> CIF _cell_length_b 4.157597
> CIF _cell_length_c 4.157597
> CIF _cell_volume 71.8666(3)
> CIF _cod_data_source_file 1000055-wrong-symops.cif
> CIF _cod_data_source_block 1000055
> CIF _cod_original_sg_symbol_H-M 'P m 3 m'
> CIF _cod_database_code 1000055
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_occupancy
> CIF _atom_site_thermal_displace_type
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_symmetry_multiplicity
> CIF La .0 .0 .0 1.0 Uiso .00858(29) 1
> CIF B .5 .5 .2021(12) 1.0 Uiso .0090(11) 6
tests/cases/cod_predeposition_check_017.opt: FAILED:
1,4c1
< scripts/cod_predeposition_check: tests/inputs/2009397-stray-values-at-start.cif(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/2009397-stray-values-at-start.cif: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/2009397-stray-values-at-start.cif data_2009397: WARNING, the space group could not be estimated from the symmetry operators.
< CIF data_2009397
---
> scripts/cod_predeposition_check: tests/inputs/2009397-stray-values-at-start.cif(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/2009397-stray-values-at-start.cif data_2009397: WARNING, the space group could not be estimated from the symmetry operators.CIF data_2009397
tests/cases/cod_predeposition_check_018.opt: FAILED:
1,35c1,1975
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif(2,19): NOTE, unallowed symbol in CIF comment was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(5): NOTE, single-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(6): NOTE, DOS EOF symbol ^Z was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif: NOTE, 1 NOTE(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif: NOTE, 2 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(1): WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(1): WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(1): WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(1): WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(2): WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(2): WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(2): WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(2): WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(3): WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(3): WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(3): WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(3): WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(4): WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(4): WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(4): WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(4): WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(5): WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(5): WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(5): WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(5): WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(6): WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(6): WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(6): WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(6): WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif: NOTE, 24 WARNING(s) encountered.
< scripts/cod_predeposition_check: cif_cod_check encountered 24 warning(s).
< scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif data_X: NOTE, double-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif: ERROR, file became empty after filtering with cif_filter.
---
> scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif(2,19): NOTE, unallowed symbol in CIF comment was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif(1670) data_(5): WARNING, single-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif(2321) data_(6): WARNING, DOS EOF symbol ^Z was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(1): WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(2): WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(3): WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(4): WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(5): WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/b008262g-missing-closing-quote.cif data_(6): WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif(2) data_X: WARNING, double-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/missing-closing-double-quote.cif: ERROR, file became empty after filtering with cif_filter.
> CIF data_(1)
> CIF _chemical_formula_sum 'C6 H8 N2 O3'
> CIF _chemical_formula_weight 156.14
> CIF _chemical_name_systematic
> CIF ;
> CIF 1,3-dimethylbarbituric acid
> CIF ;
> CIF _space_group_IT_number 43
> CIF _space_group_name_Hall 'F 2 -2d'
> CIF _space_group_name_H-M_alt 'F d d 2'
> CIF _symmetry_cell_setting orthorhombic
> CIF _symmetry_space_group_name_H-M 'F d d 2'
> CIF _atom_sites_solution_hydrogens difmap
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 90.00
> CIF _cell_angle_beta 90.00
> CIF _cell_angle_gamma 90.00
> CIF _cell_formula_units_Z 16
> CIF _cell_length_a 15.642(3)
> CIF _cell_length_b 29.006(6)
> CIF _cell_length_c 6.5560(11)
> CIF _cell_measurement_reflns_used 1708
> CIF _cell_measurement_temperature 293(2)
> CIF _cell_measurement_theta_max 27.83
> CIF _cell_measurement_theta_min 2.81
> CIF _cell_volume 2974.5(10)
> CIF _computing_cell_refinement 'Denzo-SMN (Otwinowski & Minor, 1997)'
> CIF _computing_data_collection 'Kappa CCD server software (Nonius, 1997)'
> CIF _computing_data_reduction Denzo-SMN
> CIF _computing_molecular_graphics 'ORTEP II (C.K. Johnson, 1976)'
> CIF _computing_publication_material
> CIF ;
> CIF SHELXL-97 (Sheldrick, 1997); PARST (Nardelli, 1983, 1995)
> CIF ;
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SIR92 (Altomare et al., 1994)'
> CIF _diffrn_ambient_temperature 293(2)
> CIF _diffrn_measured_fraction_theta_full 0.995
> CIF _diffrn_measured_fraction_theta_max 0.995
> CIF _diffrn_measurement_device_type 'Nonius Kappa CCD'
> CIF _diffrn_measurement_method '\f scans and \w scans with \k offsets'
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'fine-focus sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71070
> CIF _diffrn_reflns_av_R_equivalents 0.0263
> CIF _diffrn_reflns_av_sigmaI/netI 0.0453
> CIF _diffrn_reflns_limit_h_max 20
> CIF _diffrn_reflns_limit_h_min 0
> CIF _diffrn_reflns_limit_k_max 37
> CIF _diffrn_reflns_limit_k_min 0
> CIF _diffrn_reflns_limit_l_max 8
> CIF _diffrn_reflns_limit_l_min -8
> CIF _diffrn_reflns_number 1708
> CIF _diffrn_reflns_theta_full 27.83
> CIF _diffrn_reflns_theta_max 27.83
> CIF _diffrn_reflns_theta_min 2.81
> CIF _exptl_absorpt_coefficient_mu 0.113
> CIF _exptl_absorpt_correction_type none
> CIF _exptl_crystal_colour colourless
> CIF _exptl_crystal_density_diffrn 1.395
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description needle
> CIF _exptl_crystal_F_000 1312
> CIF _exptl_crystal_size_max 0.48
> CIF _exptl_crystal_size_mid 0.15
> CIF _exptl_crystal_size_min 0.12
> CIF _refine_diff_density_max 0.163
> CIF _refine_diff_density_min -0.137
> CIF _refine_diff_density_rms 0.035
> CIF _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
> CIF _refine_ls_abs_structure_Flack 0(3)
> CIF _refine_ls_extinction_coef 0.0051(12)
> CIF _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
> CIF _refine_ls_extinction_method SHELXL
> CIF _refine_ls_goodness_of_fit_ref 1.045
> CIF _refine_ls_hydrogen_treatment mixed
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 110
> CIF _refine_ls_number_reflns 957
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.045
> CIF _refine_ls_R_factor_all 0.0809
> CIF _refine_ls_R_factor_gt 0.0461
> CIF _refine_ls_shift/su_max 0.005
> CIF _refine_ls_shift/su_mean 0.000
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1112
> CIF _refine_ls_wR_factor_ref 0.1257
> CIF _reflns_number_gt 628
> CIF _reflns_number_total 957
> CIF _reflns_threshold_expression I>2sigma(I)
> CIF _cod_data_source_file b008262g-missing-closing-quote.cif
> CIF _cod_data_source_block (1)
> CIF _cod_original_cell_volume 2974.5(9)
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, -y, z'
> CIF '-x+1/4, y+1/4, z+1/4'
> CIF 'x+1/4, -y+1/4, z+1/4'
> CIF 'x, y+1/2, z+1/2'
> CIF '-x, -y+1/2, z+1/2'
> CIF '-x+1/4, y+3/4, z+3/4'
> CIF 'x+1/4, -y+3/4, z+3/4'
> CIF 'x+1/2, y, z+1/2'
> CIF '-x+1/2, -y, z+1/2'
> CIF '-x+3/4, y+1/4, z+3/4'
> CIF 'x+3/4, -y+1/4, z+3/4'
> CIF 'x+1/2, y+1/2, z'
> CIF '-x+1/2, -y+1/2, z'
> CIF '-x+3/4, y+3/4, z+1/4'
> CIF 'x+3/4, -y+3/4, z+1/4'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF _atom_site_refinement_flags
> CIF O1 O 0.34443(14) 0.17842(9) 0.4865(6) 0.0993(9) Uani 1 1 d .
> CIF O2 O 0.64331(13) 0.16451(8) 0.4796(6) 0.0935(9) Uani 1 1 d .
> CIF O3 O 0.49938(12) 0.22113(8) -0.0580 0.0853(8) Uani 1 1 d .
> CIF N1 N 0.42045(12) 0.19609(7) 0.2051(5) 0.0612(7) Uani 1 1 d .
> CIF N2 N 0.57148(13) 0.18856(7) 0.2021(5) 0.0583(6) Uani 1 1 d .
> CIF C1 C 0.41323(16) 0.18015(9) 0.4021(6) 0.0633(8) Uani 1 1 d .
> CIF C2 C 0.49270(17) 0.16483(13) 0.5043(6) 0.0681(8) Uani 1 1 d .
> CIF H21 H 0.4984(16) 0.1776(11) 0.634(8) 0.081(10) Uiso 1 1 d .
> CIF H22 H 0.4861(15) 0.1315(15) 0.528(6) 0.097(12) Uiso 1 1 d .
> CIF C3 C 0.57522(16) 0.17251(8) 0.3979(5) 0.0599(8) Uani 1 1 d .
> CIF C4 C 0.49722(15) 0.20284(9) 0.1067(6) 0.0568(7) Uani 1 1 d .
> CIF C5 C 0.34280(18) 0.21019(13) 0.0968(8) 0.1005(13) Uani 1 1 d .
> CIF H51 H 0.2940 0.1956 0.1578 0.121 Uiso 1 1 calc R
> CIF H52 H 0.3469 0.2012 -0.0437 0.121 Uiso 1 1 calc R
> CIF H53 H 0.3365 0.2431 0.1055 0.121 Uiso 1 1 calc R
> CIF C6 C 0.65163(19) 0.19580(13) 0.0899(7) 0.0929(12) Uani 1 1 d .
> CIF H61 H 0.6445 0.1860 -0.0490 0.111 Uiso 1 1 calc R
> CIF H62 H 0.6965 0.1782 0.1525 0.111 Uiso 1 1 calc R
> CIF H63 H 0.6663 0.2279 0.0929 0.111 Uiso 1 1 calc R
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF O1 0.0609(14) 0.1205(18) 0.117(2) -0.0082(18) 0.0330(14) -0.0051(11)
> CIF O2 0.0598(13) 0.1095(17) 0.111(2) 0.0307(17) -0.0237(13) -0.0005(11)
> CIF O3 0.0970(16) 0.0994(15) 0.0597(14) 0.0130(13) -0.0064(11) -0.0044(11)
> CIF N1 0.0434(12) 0.0647(12) 0.0754(17) 0.0032(14) -0.0072(11) -0.0008(8)
> CIF N2 0.0441(12) 0.0686(12) 0.0621(14) 0.0011(12) 0.0093(10) 0.0052(9)
> CIF C1 0.0502(15) 0.0662(15) 0.073(2) -0.0082(15) 0.0132(14) -0.0031(11)
> CIF C2 0.0655(19) 0.080(2) 0.0589(18) 0.0068(17) 0.0058(15) -0.0057(14)
> CIF C3 0.0487(14) 0.0608(14) 0.070(2) 0.0032(14) -0.0020(13) -0.0013(11)
> CIF C4 0.0588(17) 0.0603(14) 0.0513(16) -0.0014(15) -0.0040(13) -0.0026(11)
> CIF C5 0.0561(19) 0.104(2) 0.141(4) 0.025(3) -0.026(2) -0.0009(17)
> CIF C6 0.0591(19) 0.114(3) 0.106(3) 0.010(2) 0.0314(18) 0.0055(17)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C1 N1 C4 124.0(2)
> CIF C1 N1 C5 118.7(3)
> CIF C4 N1 C5 117.2(3)
> CIF C3 N2 C4 124.2(2)
> CIF C3 N2 C6 118.9(3)
> CIF C4 N2 C6 116.6(3)
> CIF O1 C1 N1 121.0(3)
> CIF O1 C1 C2 121.8(3)
> CIF N1 C1 C2 117.2(2)
> CIF C1 C2 C3 118.2(3)
> CIF C1 C2 H21 112.0(18)
> CIF C3 C2 H21 106.7(17)
> CIF C1 C2 H22 106.0(16)
> CIF C3 C2 H22 108.2(16)
> CIF H21 C2 H22 105(3)
> CIF O2 C3 N2 121.1(3)
> CIF O2 C3 C2 121.7(3)
> CIF N2 C3 C2 117.1(2)
> CIF O3 C4 N1 120.5(2)
> CIF O3 C4 N2 120.9(2)
> CIF N1 C4 N2 118.6(2)
> CIF N1 C5 H51 109.5
> CIF N1 C5 H52 109.5
> CIF H51 C5 H52 109.5
> CIF N1 C5 H53 109.5
> CIF H51 C5 H53 109.5
> CIF H52 C5 H53 109.5
> CIF N2 C6 H61 109.5
> CIF N2 C6 H62 109.5
> CIF H61 C6 H62 109.5
> CIF N2 C6 H63 109.5
> CIF H61 C6 H63 109.5
> CIF H62 C6 H63 109.5
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF O1 C1 1.211(3)
> CIF O2 C3 1.215(3)
> CIF O3 C4 1.204(4)
> CIF N1 C1 1.376(4)
> CIF N1 C4 1.377(3)
> CIF N1 C5 1.465(4)
> CIF N2 C3 1.366(4)
> CIF N2 C4 1.383(3)
> CIF N2 C6 1.469(3)
> CIF C1 C2 1.481(4)
> CIF C2 C3 1.484(4)
> CIF C2 H21 0.93(5)
> CIF C2 H22 0.98(4)
> CIF C5 H51 0.9600
> CIF C5 H52 0.9600
> CIF C5 H53 0.9600
> CIF C6 H61 0.9600
> CIF C6 H62 0.9600
> CIF C6 H63 0.9600
> CIF data_(2)
> CIF _chemical_formula_sum 'C12 H15 N5 O5'
> CIF _chemical_formula_weight 309.29
> CIF _chemical_name_systematic
> CIF ;
> CIF 1,3-dimethylbarbituric acid . o-nitrophenylhydrazine
> CIF ;
> CIF _space_group_IT_number 2
> CIF _space_group_name_Hall '-P 1'
> CIF _space_group_name_H-M_alt 'P -1'
> CIF _symmetry_cell_setting triclinic
> CIF _symmetry_space_group_name_H-M 'P -1'
> CIF _atom_sites_solution_hydrogens difmap
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 104.73(2)
> CIF _cell_angle_beta 116.10(2)
> CIF _cell_angle_gamma 73.34(2)
> CIF _cell_formula_units_Z 2
> CIF _cell_length_a 8.181(2)
> CIF _cell_length_b 12.891(2)
> CIF _cell_length_c 7.758(2)
> CIF _cell_measurement_reflns_used 25
> CIF _cell_measurement_temperature 293(2)
> CIF _cell_measurement_theta_max 14
> CIF _cell_measurement_theta_min 9
> CIF _cell_volume 696.0(3)
> CIF _computing_cell_refinement 'CAD4 Enraf-Nonius, 1984'
> CIF _computing_data_collection 'CAD4 Enraf-Nonius, 1984'
> CIF _computing_data_reduction 'MolEN, C.K. Fair, Enraf-Nonius, 1990'
> CIF _computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
> CIF _computing_publication_material
> CIF ;
> CIF SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1983, 1995)
> CIF ;
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SIR92 (Altomare et al., 1994)'
> CIF _diffrn_ambient_temperature 293(2)
> CIF _diffrn_measured_fraction_theta_full 0.998
> CIF _diffrn_measured_fraction_theta_max 0.998
> CIF _diffrn_measurement_device_type 'Enraf-Nonius CAD4'
> CIF _diffrn_measurement_method \w/2\q
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'fine-focus sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71073
> CIF _diffrn_reflns_av_R_equivalents 0.013
> CIF _diffrn_reflns_av_sigmaI/netI 0.0333
> CIF _diffrn_reflns_limit_h_max 10
> CIF _diffrn_reflns_limit_h_min 0
> CIF _diffrn_reflns_limit_k_max 16
> CIF _diffrn_reflns_limit_k_min -15
> CIF _diffrn_reflns_limit_l_max 8
> CIF _diffrn_reflns_limit_l_min -9
> CIF _diffrn_reflns_number 3241
> CIF _diffrn_reflns_theta_full 26.98
> CIF _diffrn_reflns_theta_max 26.98
> CIF _diffrn_reflns_theta_min 2.83
> CIF _diffrn_standards_decay_% 0
> CIF _diffrn_standards_interval_time 120
> CIF _diffrn_standards_number 3
> CIF _exptl_absorpt_coefficient_mu 0.117
> CIF _exptl_absorpt_correction_type none
> CIF _exptl_crystal_colour red
> CIF _exptl_crystal_density_diffrn 1.476
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description irregular
> CIF _exptl_crystal_F_000 324
> CIF _exptl_crystal_size_max 0.35
> CIF _exptl_crystal_size_mid 0.25
> CIF _exptl_crystal_size_min 0.20
> CIF _refine_diff_density_max 0.229
> CIF _refine_diff_density_min -0.239
> CIF _refine_diff_density_rms 0.046
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.015
> CIF _refine_ls_hydrogen_treatment refall
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 259
> CIF _refine_ls_number_reflns 3026
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.015
> CIF _refine_ls_R_factor_all 0.0823
> CIF _refine_ls_R_factor_gt 0.0480
> CIF _refine_ls_shift/su_max 0.030
> CIF _refine_ls_shift/su_mean 0.004
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0784P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1215
> CIF _refine_ls_wR_factor_ref 0.1345
> CIF _reflns_number_gt 1947
> CIF _reflns_number_total 3026
> CIF _reflns_threshold_expression I>2sigma(I)
> CIF _cod_data_source_file b008262g-missing-closing-quote.cif
> CIF _cod_data_source_block (2)
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, -y, -z'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF O1 O 0.2781(2) 0.54740(14) 0.3405(3) 0.0796(5) Uani 1 1 d
> CIF O2 O 0.7991(2) 0.64795(14) 0.3842(3) 0.0713(5) Uani 1 1 d
> CIF O3 O 0.3919(2) 0.88430(13) 0.6129(2) 0.0666(4) Uani 1 1 d
> CIF N1 N 0.3345(2) 0.71460(13) 0.4789(2) 0.0457(4) Uani 1 1 d
> CIF N2 N 0.5924(2) 0.76984(13) 0.4906(2) 0.0444(4) Uani 1 1 d
> CIF C1 C 0.3689(3) 0.61484(17) 0.3753(3) 0.0500(5) Uani 1 1 d
> CIF C2 C 0.5178(3) 0.59508(19) 0.3029(4) 0.0552(5) Uani 1 1 d
> CIF C3 C 0.6504(3) 0.67064(16) 0.3963(3) 0.0472(5) Uani 1 1 d
> CIF C4 C 0.4360(2) 0.79576(16) 0.5313(3) 0.0437(4) Uani 1 1 d
> CIF C5 C 0.1777(4) 0.7418(3) 0.5384(5) 0.0673(7) Uani 1 1 d
> CIF C6 C 0.7044(4) 0.8543(2) 0.5577(4) 0.0609(6) Uani 1 1 d
> CIF O4 O 0.5048(2) 0.19205(16) -0.0609(3) 0.0771(5) Uani 1 1 d
> CIF O5 O 0.4009(2) 0.34162(15) 0.0905(3) 0.0713(5) Uani 1 1 d
> CIF N3 N 0.0813(3) 0.37355(15) 0.1142(3) 0.0556(5) Uani 1 1 d
> CIF N4 N -0.0704(3) 0.42941(19) 0.1649(4) 0.0674(6) Uani 1 1 d
> CIF N5 N 0.3865(2) 0.24842(16) -0.0004(2) 0.0545(4) Uani 1 1 d
> CIF C7 C 0.0836(2) 0.27006(15) 0.0205(3) 0.0419(4) Uani 1 1 d
> CIF C8 C 0.2291(3) 0.20606(16) -0.0355(3) 0.0458(4) Uani 1 1 d
> CIF C9 C 0.2256(4) 0.09852(18) -0.1287(3) 0.0606(6) Uani 1 1 d
> CIF C10 C 0.0791(4) 0.0533(2) -0.1718(4) 0.0726(7) Uani 1 1 d
> CIF C11 C -0.0664(4) 0.11419(18) -0.1210(3) 0.0622(6) Uani 1 1 d
> CIF C12 C -0.0654(3) 0.21847(18) -0.0275(3) 0.0502(5) Uani 1 1 d
> CIF H21 H 0.578(3) 0.521(2) 0.303(3) 0.061(6) Uiso 1 1 d
> CIF H22 H 0.454(4) 0.604(2) 0.163(5) 0.096(9) Uiso 1 1 d
> CIF H30 H 0.175(4) 0.399(2) 0.153(4) 0.067(7) Uiso 1 1 d
> CIF H410 H -0.113(5) 0.488(3) 0.124(5) 0.115(13) Uiso 1 1 d
> CIF H420 H -0.031(5) 0.441(3) 0.293(5) 0.103(11) Uiso 1 1 d
> CIF H51 H 0.083(6) 0.798(4) 0.486(6) 0.141(15) Uiso 1 1 d
> CIF H52 H 0.219(5) 0.740(3) 0.676(6) 0.124(12) Uiso 1 1 d
> CIF H53 H 0.133(8) 0.678(5) 0.493(9) 0.21(2) Uiso 1 1 d
> CIF H61 H 0.669(5) 0.899(3) 0.471(5) 0.120(12) Uiso 1 1 d
> CIF H62 H 0.718(6) 0.887(3) 0.685(6) 0.142(14) Uiso 1 1 d
> CIF H63 H 0.827(6) 0.823(3) 0.612(5) 0.127(13) Uiso 1 1 d
> CIF H9 H 0.325(3) 0.058(2) -0.164(3) 0.067(7) Uiso 1 1 d
> CIF H10 H 0.078(4) -0.016(2) -0.231(4) 0.086(8) Uiso 1 1 d
> CIF H11 H -0.172(4) 0.089(2) -0.148(4) 0.077(8) Uiso 1 1 d
> CIF H12 H -0.163(3) 0.2615(19) 0.004(3) 0.061(7) Uiso 1 1 d
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF O1 0.0767(11) 0.0714(11) 0.1067(14) -0.0162(9) 0.0493(10) -0.0430(9)
> CIF O2 0.0503(8) 0.0755(11) 0.0982(12) -0.0016(9) 0.0471(9) -0.0113(7)
> CIF O3 0.0667(10) 0.0576(9) 0.0826(11) -0.0164(8) 0.0470(9) -0.0176(7)
> CIF N1 0.0360(8) 0.0572(10) 0.0502(9) 0.0015(7) 0.0228(7) -0.0146(7)
> CIF N2 0.0394(8) 0.0506(9) 0.0502(9) 0.0035(7) 0.0225(7) -0.0148(7)
> CIF C1 0.0432(10) 0.0522(12) 0.0564(12) -0.0014(9) 0.0220(9) -0.0170(9)
> CIF C2 0.0576(12) 0.0443(12) 0.0718(15) -0.0030(10) 0.0388(12) -0.0107(10)
> CIF C3 0.0430(10) 0.0510(11) 0.0544(11) 0.0067(9) 0.0276(9) -0.0067(8)
> CIF C4 0.0415(9) 0.0470(11) 0.0434(10) 0.0007(8) 0.0198(8) -0.0108(8)
> CIF C5 0.0470(12) 0.0880(19) 0.0813(18) 0.0014(15) 0.0406(13) -0.0195(13)
> CIF C6 0.0613(14) 0.0642(15) 0.0684(16) 0.0012(12) 0.0278(12) -0.0330(12)
> CIF O4 0.0600(9) 0.0971(13) 0.0867(12) 0.0101(10) 0.0492(9) -0.0044(9)
> CIF O5 0.0619(9) 0.0761(11) 0.0860(11) -0.0118(9) 0.0407(9) -0.0308(8)
> CIF N3 0.0482(10) 0.0493(10) 0.0744(12) -0.0069(8) 0.0343(9) -0.0148(8)
> CIF N4 0.0573(12) 0.0575(13) 0.0924(17) -0.0035(12) 0.0450(12) -0.0068(10)
> CIF N5 0.0482(9) 0.0688(12) 0.0535(10) 0.0116(9) 0.0262(8) -0.0098(8)
> CIF C7 0.0417(9) 0.0436(10) 0.0432(10) 0.0078(8) 0.0191(8) -0.0080(8)
> CIF C8 0.0477(10) 0.0500(11) 0.0447(10) 0.0081(8) 0.0234(8) -0.0077(8)
> CIF C9 0.0752(15) 0.0516(13) 0.0643(14) 0.0017(10) 0.0418(12) -0.0094(11)
> CIF C10 0.100(2) 0.0452(13) 0.0801(17) -0.0056(12) 0.0463(15) -0.0214(13)
> CIF C11 0.0745(15) 0.0535(13) 0.0664(14) 0.0050(11) 0.0277(12) -0.0281(12)
> CIF C12 0.0475(11) 0.0523(12) 0.0563(12) 0.0109(10) 0.0218(10) -0.0135(9)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C1 N1 C4 124.52(15)
> CIF C1 N1 C5 119.04(18)
> CIF C4 N1 C5 116.43(18)
> CIF C3 N2 C4 124.19(16)
> CIF C3 N2 C6 118.80(17)
> CIF C4 N2 C6 116.99(18)
> CIF O1 C1 N1 120.64(19)
> CIF O1 C1 C2 122.4(2)
> CIF N1 C1 C2 116.95(17)
> CIF C3 C2 C1 116.69(19)
> CIF C3 C2 H21 112.5(14)
> CIF C1 C2 H21 109.3(14)
> CIF C3 C2 H22 106.0(16)
> CIF C1 C2 H22 106.9(15)
> CIF H21 C2 H22 105(2)
> CIF O2 C3 N2 121.31(19)
> CIF O2 C3 C2 121.99(19)
> CIF N2 C3 C2 116.64(16)
> CIF O3 C4 N2 121.02(18)
> CIF O3 C4 N1 121.20(17)
> CIF N2 C4 N1 117.75(16)
> CIF N1 C5 H51 117(3)
> CIF N1 C5 H52 112(2)
> CIF H51 C5 H52 117(3)
> CIF N1 C5 H53 102(4)
> CIF H51 C5 H53 108(4)
> CIF H52 C5 H53 98(4)
> CIF N2 C6 H61 113(2)
> CIF N2 C6 H62 110(2)
> CIF H61 C6 H62 117(3)
> CIF N2 C6 H63 109(2)
> CIF H61 C6 H63 119(3)
> CIF H62 C6 H63 85(3)
> CIF C7 N3 N4 119.18(18)
> CIF C7 N3 H30 118.6(18)
> CIF N4 N3 H30 121.6(18)
> CIF N3 N4 H410 109(2)
> CIF N3 N4 H420 109(2)
> CIF H410 N4 H420 109(3)
> CIF O4 N5 O5 121.03(19)
> CIF O4 N5 C8 119.67(19)
> CIF O5 N5 C8 119.31(16)
> CIF N3 C7 C8 124.00(18)
> CIF N3 C7 C12 120.27(18)
> CIF C8 C7 C12 115.73(18)
> CIF C9 C8 C7 121.42(19)
> CIF C9 C8 N5 116.76(18)
> CIF C7 C8 N5 121.82(18)
> CIF C10 C9 C8 120.4(2)
> CIF C10 C9 H9 120.0(15)
> CIF C8 C9 H9 119.6(15)
> CIF C9 C10 C11 119.6(2)
> CIF C9 C10 H10 120.2(18)
> CIF C11 C10 H10 120.2(18)
> CIF C12 C11 C10 121.3(2)
> CIF C12 C11 H11 114.2(17)
> CIF C10 C11 H11 124.5(17)
> CIF C11 C12 C7 121.5(2)
> CIF C11 C12 H12 122.9(15)
> CIF C7 C12 H12 115.5(15)
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF O1 C1 1.206(2)
> CIF O2 C3 1.208(2)
> CIF O3 C4 1.196(2)
> CIF N1 C1 1.358(3)
> CIF N1 C4 1.391(2)
> CIF N1 C5 1.470(3)
> CIF N2 C3 1.370(2)
> CIF N2 C4 1.381(2)
> CIF N2 C6 1.469(3)
> CIF C1 C2 1.488(3)
> CIF C2 C3 1.485(3)
> CIF C2 H21 0.94(2)
> CIF C2 H22 1.00(3)
> CIF C5 H51 0.91(4)
> CIF C5 H52 0.97(4)
> CIF C5 H53 0.92(6)
> CIF C6 H61 0.89(3)
> CIF C6 H62 0.94(4)
> CIF C6 H63 0.91(4)
> CIF O4 N5 1.228(2)
> CIF O5 N5 1.238(2)
> CIF N3 C7 1.347(3)
> CIF N3 N4 1.409(3)
> CIF N3 H30 0.82(3)
> CIF N4 H410 0.82(3)
> CIF N4 H420 0.88(3)
> CIF N5 C8 1.432(3)
> CIF C7 C8 1.412(3)
> CIF C7 C12 1.417(3)
> CIF C8 C9 1.393(3)
> CIF C9 C10 1.355(4)
> CIF C9 H9 0.95(3)
> CIF C10 C11 1.381(4)
> CIF C10 H10 0.90(3)
> CIF C11 C12 1.356(3)
> CIF C11 H11 0.93(3)
> CIF C12 H12 0.92(2)
> CIF data_(3)
> CIF _chemical_formula_sum 'C12 H14 N4 O5'
> CIF _chemical_formula_weight 294.27
> CIF _chemical_name_systematic
> CIF ;
> CIF 1,3-Dimethyibarbituric acid . p-nitroaniline
> CIF ;
> CIF _space_group_IT_number 14
> CIF _space_group_name_Hall '-P 2ybc'
> CIF _space_group_name_H-M_alt 'P 1 21/c 1'
> CIF _symmetry_cell_setting monoclinic
> CIF _symmetry_space_group_name_H-M 'P 1 21/c 1'
> CIF _atom_sites_solution_hydrogens difmap
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 90.00
> CIF _cell_angle_beta 97.10(2)
> CIF _cell_angle_gamma 90.00
> CIF _cell_formula_units_Z 4
> CIF _cell_length_a 7.586(2)
> CIF _cell_length_b 16.547(2)
> CIF _cell_length_c 10.856(2)
> CIF _cell_measurement_reflns_used 25
> CIF _cell_measurement_temperature 293(2)
> CIF _cell_measurement_theta_max 13
> CIF _cell_measurement_theta_min 8
> CIF _cell_volume 1352.3(5)
> CIF _computing_cell_refinement 'CAD4, Enraf-Nonius, 1984'
> CIF _computing_data_collection 'CAD4, Enraf-Nonius, 1984'
> CIF _computing_data_reduction 'MolEN, C.K. Fair, Enraf-Nonius, 1990'
> CIF _computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
> CIF _computing_publication_material
> CIF ;
> CIF SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1983, 1985)
> CIF ;
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SIR92 (Altomare et al., 1994)'
> CIF _diffrn_ambient_temperature 293(2)
> CIF _diffrn_measured_fraction_theta_full 0.999
> CIF _diffrn_measured_fraction_theta_max 0.999
> CIF _diffrn_measurement_device_type 'Enraf-Nonius CAD4'
> CIF _diffrn_measurement_method \w/2\q
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'fine-focus sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71073
> CIF _diffrn_reflns_av_R_equivalents 0.017
> CIF _diffrn_reflns_av_sigmaI/netI 0.0315
> CIF _diffrn_reflns_limit_h_max 9
> CIF _diffrn_reflns_limit_h_min 0
> CIF _diffrn_reflns_limit_k_max 21
> CIF _diffrn_reflns_limit_k_min 0
> CIF _diffrn_reflns_limit_l_max 13
> CIF _diffrn_reflns_limit_l_min -13
> CIF _diffrn_reflns_number 3102
> CIF _diffrn_reflns_theta_full 26.99
> CIF _diffrn_reflns_theta_max 26.99
> CIF _diffrn_reflns_theta_min 2.26
> CIF _diffrn_standards_decay_% 0
> CIF _diffrn_standards_interval_time 120
> CIF _diffrn_standards_number 3
> CIF _exptl_absorpt_coefficient_mu 0.115
> CIF _exptl_absorpt_correction_type none
> CIF _exptl_crystal_colour red
> CIF _exptl_crystal_density_diffrn 1.445
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description prismatic
> CIF _exptl_crystal_F_000 616
> CIF _exptl_crystal_size_max 0.52
> CIF _exptl_crystal_size_mid 0.21
> CIF _exptl_crystal_size_min 0.14
> CIF _refine_diff_density_max 0.203
> CIF _refine_diff_density_min -0.174
> CIF _refine_diff_density_rms 0.039
> CIF _refine_ls_extinction_coef 0.0032(12)
> CIF _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
> CIF _refine_ls_extinction_method SHELXL
> CIF _refine_ls_goodness_of_fit_ref 1.048
> CIF _refine_ls_hydrogen_treatment refall
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 247
> CIF _refine_ls_number_reflns 2943
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.048
> CIF _refine_ls_R_factor_all 0.0971
> CIF _refine_ls_R_factor_gt 0.0526
> CIF _refine_ls_shift/su_max 0.030
> CIF _refine_ls_shift/su_mean 0.005
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.0920P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1301
> CIF _refine_ls_wR_factor_ref 0.1469
> CIF _reflns_number_gt 1759
> CIF _reflns_number_total 2943
> CIF _reflns_threshold_expression I>2sigma(I)
> CIF _cod_data_source_file b008262g-missing-closing-quote.cif
> CIF _cod_data_source_block (3)
> CIF _cod_original_sg_symbol_H-M 'P 21 / c'
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, y+1/2, -z+1/2'
> CIF '-x, -y, -z'
> CIF 'x, -y-1/2, z-1/2'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF O1 O -0.1955(3) 0.24075(12) -0.51403(17) 0.0874(6) Uani 1 1 d
> CIF O2 O -0.0949(3) 0.50077(10) -0.35680(17) 0.0796(6) Uani 1 1 d
> CIF O3 O 0.1314(2) 0.28283(11) -0.14507(16) 0.0782(6) Uani 1 1 d
> CIF N1 N -0.0303(2) 0.26034(10) -0.32984(16) 0.0528(5) Uani 1 1 d
> CIF N2 N 0.0153(2) 0.39228(10) -0.24810(15) 0.0507(4) Uani 1 1 d
> CIF C1 C -0.1239(3) 0.28724(13) -0.4382(2) 0.0538(6) Uani 1 1 d
> CIF C2 C -0.1298(4) 0.37502(15) -0.4585(2) 0.0587(6) Uani 1 1 d
> CIF C3 C -0.0713(3) 0.42886(13) -0.3525(2) 0.0524(5) Uani 1 1 d
> CIF C4 C 0.0444(3) 0.31018(13) -0.23617(19) 0.0506(5) Uani 1 1 d
> CIF C5 C -0.0153(6) 0.17269(16) -0.3086(4) 0.0823(9) Uani 1 1 d
> CIF C6 C 0.0792(5) 0.4435(2) -0.1414(3) 0.0824(9) Uani 1 1 d
> CIF O4 O 0.4621(3) -0.07589(11) 0.2220(2) 0.1060(7) Uani 1 1 d
> CIF O5 O 0.6274(3) -0.02321(12) 0.3772(2) 0.1025(7) Uani 1 1 d
> CIF N3 N 0.3974(3) 0.28824(13) 0.0771(2) 0.0676(6) Uani 1 1 d
> CIF N4 N 0.5311(3) -0.01658(12) 0.2778(2) 0.0749(6) Uani 1 1 d
> CIF C7 C 0.4323(3) 0.21424(12) 0.12459(19) 0.0491(5) Uani 1 1 d
> CIF C8 C 0.3705(3) 0.14455(13) 0.0591(2) 0.0545(6) Uani 1 1 d
> CIF C9 C 0.4023(3) 0.06996(14) 0.1088(2) 0.0578(6) Uani 1 1 d
> CIF C10 C 0.4993(3) 0.06201(12) 0.2249(2) 0.0540(5) Uani 1 1 d
> CIF C11 C 0.5638(3) 0.12951(14) 0.2909(2) 0.0552(6) Uani 1 1 d
> CIF C12 C 0.5318(3) 0.20434(12) 0.2412(2) 0.0525(5) Uani 1 1 d
> CIF H21 H -0.058(3) 0.3876(15) -0.519(2) 0.076(8) Uiso 1 1 d
> CIF H22 H -0.241(4) 0.3886(18) -0.498(3) 0.092(9) Uiso 1 1 d
> CIF H31 H 0.337(4) 0.2910(16) 0.011(3) 0.081(9) Uiso 1 1 d
> CIF H32 H 0.441(4) 0.330(2) 0.123(3) 0.094(10) Uiso 1 1 d
> CIF H51 H -0.091(6) 0.158(3) -0.267(4) 0.155(19) Uiso 1 1 d
> CIF H52 H -0.020(6) 0.144(3) -0.382(4) 0.170(18) Uiso 1 1 d
> CIF H53 H 0.095(7) 0.160(3) -0.265(5) 0.19(2) Uiso 1 1 d
> CIF H61 H 0.175(6) 0.426(3) -0.104(4) 0.143(16) Uiso 1 1 d
> CIF H62 H 0.004(6) 0.465(3) -0.106(5) 0.20(2) Uiso 1 1 d
> CIF H63 H 0.135(9) 0.495(4) -0.184(6) 0.26(3) Uiso 1 1 d
> CIF H8 H 0.315(3) 0.1463(14) -0.021(2) 0.067(7) Uiso 1 1 d
> CIF H9 H 0.352(3) 0.0244(18) 0.066(3) 0.088(8) Uiso 1 1 d
> CIF H11 H 0.624(3) 0.1233(14) 0.367(2) 0.064(7) Uiso 1 1 d
> CIF H12 H 0.574(3) 0.2501(15) 0.287(2) 0.053(6) Uiso 1 1 d
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF O1 0.0941(13) 0.0808(13) 0.0804(12) -0.0275(10) -0.0174(10) -0.0100(10)
> CIF O2 0.1048(14) 0.0433(9) 0.0905(13) 0.0080(8) 0.0106(10) 0.0042(9)
> CIF O3 0.0850(12) 0.0819(13) 0.0617(10) 0.0128(8) -0.0154(9) 0.0130(9)
> CIF N1 0.0603(11) 0.0394(9) 0.0578(10) 0.0017(8) 0.0041(9) 0.0004(8)
> CIF N2 0.0546(10) 0.0465(10) 0.0490(9) -0.0050(8) -0.0009(7) -0.0018(8)
> CIF C1 0.0501(12) 0.0581(13) 0.0515(12) -0.0078(10) -0.0009(10) -0.0021(10)
> CIF C2 0.0624(15) 0.0611(14) 0.0491(13) 0.0072(10) -0.0074(11) 0.0010(11)
> CIF C3 0.0559(12) 0.0449(12) 0.0567(13) 0.0048(9) 0.0077(10) -0.0016(9)
> CIF C4 0.0474(12) 0.0559(12) 0.0472(11) 0.0049(10) 0.0006(9) 0.0026(9)
> CIF C5 0.112(3) 0.0418(15) 0.094(2) 0.0076(14) 0.015(2) 0.0052(15)
> CIF C6 0.089(2) 0.085(2) 0.0689(18) -0.0301(16) -0.0066(16) -0.0085(18)
> CIF O4 0.1325(19) 0.0451(11) 0.1333(18) 0.0038(11) -0.0123(14) -0.0116(11)
> CIF O5 0.1348(19) 0.0724(13) 0.0920(14) 0.0273(11) -0.0185(13) 0.0118(12)
> CIF N3 0.0807(15) 0.0471(12) 0.0696(14) 0.0018(10) -0.0128(12) 0.0055(10)
> CIF N4 0.0849(15) 0.0514(13) 0.0868(16) 0.0090(11) 0.0043(12) 0.0046(11)
> CIF C7 0.0454(11) 0.0463(12) 0.0539(12) -0.0035(9) -0.0014(9) 0.0023(8)
> CIF C8 0.0534(12) 0.0549(14) 0.0514(12) -0.0083(10) -0.0083(10) 0.0015(9)
> CIF C9 0.0594(13) 0.0448(12) 0.0658(14) -0.0110(10) -0.0051(11) -0.0041(10)
> CIF C10 0.0561(12) 0.0423(11) 0.0622(13) 0.0012(9) 0.0013(10) 0.0020(9)
> CIF C11 0.0586(13) 0.0550(13) 0.0484(12) -0.0028(10) -0.0079(10) 0.0024(10)
> CIF C12 0.0547(12) 0.0427(12) 0.0561(12) -0.0101(9) -0.0087(10) -0.0015(9)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C1 N1 C4 124.19(18)
> CIF C1 N1 C5 118.5(2)
> CIF C4 N1 C5 117.3(2)
> CIF C3 N2 C4 124.36(17)
> CIF C3 N2 C6 118.2(2)
> CIF C4 N2 C6 117.4(2)
> CIF O1 C1 N1 121.4(2)
> CIF O1 C1 C2 121.7(2)
> CIF N1 C1 C2 116.93(18)
> CIF C1 C2 C3 118.53(19)
> CIF C1 C2 H21 108.6(16)
> CIF C3 C2 H21 105.7(15)
> CIF C1 C2 H22 108.6(18)
> CIF C3 C2 H22 112.6(18)
> CIF H21 C2 H22 101(2)
> CIF O2 C3 N2 121.4(2)
> CIF O2 C3 C2 122.4(2)
> CIF N2 C3 C2 116.24(19)
> CIF O3 C4 N1 121.0(2)
> CIF O3 C4 N2 120.7(2)
> CIF N1 C4 N2 118.31(17)
> CIF N1 C5 H51 110(3)
> CIF N1 C5 H52 112(3)
> CIF H51 C5 H52 112(4)
> CIF N1 C5 H53 111(3)
> CIF H51 C5 H53 107(4)
> CIF H52 C5 H53 105(4)
> CIF N2 C6 H61 112(3)
> CIF N2 C6 H62 117(4)
> CIF H61 C6 H62 123(4)
> CIF N2 C6 H63 103(4)
> CIF H61 C6 H63 97(4)
> CIF H62 C6 H63 101(5)
> CIF C7 N3 H31 117(2)
> CIF C7 N3 H32 116.6(19)
> CIF H31 N3 H32 126(3)
> CIF O5 N4 O4 121.9(2)
> CIF O5 N4 C10 119.0(2)
> CIF O4 N4 C10 119.0(2)
> CIF N3 C7 C12 120.8(2)
> CIF N3 C7 C8 121.1(2)
> CIF C12 C7 C8 118.04(19)
> CIF C9 C8 C7 121.0(2)
> CIF C9 C8 H8 116.2(15)
> CIF C7 C8 H8 122.6(15)
> CIF C8 C9 C10 119.8(2)
> CIF C8 C9 H9 119.4(17)
> CIF C10 C9 H9 120.7(17)
> CIF C11 C10 C9 120.6(2)
> CIF C11 C10 N4 119.7(2)
> CIF C9 C10 N4 119.7(2)
> CIF C12 C11 C10 119.6(2)
> CIF C12 C11 H11 120.9(15)
> CIF C10 C11 H11 119.4(15)
> CIF C11 C12 C7 120.99(19)
> CIF C11 C12 H12 119.5(13)
> CIF C7 C12 H12 119.5(13)
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF O1 C1 1.206(3)
> CIF O2 C3 1.203(3)
> CIF O3 C4 1.207(2)
> CIF N1 C1 1.371(3)
> CIF N1 C4 1.376(3)
> CIF N1 C5 1.471(3)
> CIF N2 C3 1.378(3)
> CIF N2 C4 1.380(3)
> CIF N2 C6 1.468(3)
> CIF C1 C2 1.469(3)
> CIF C2 C3 1.480(3)
> CIF C2 H21 0.93(3)
> CIF C2 H22 0.93(3)
> CIF C5 H51 0.81(4)
> CIF C5 H52 0.92(5)
> CIF C5 H53 0.93(6)
> CIF C6 H61 0.84(4)
> CIF C6 H62 0.81(5)
> CIF C6 H63 1.09(7)
> CIF O4 N4 1.235(3)
> CIF O5 N4 1.231(3)
> CIF N3 C7 1.342(3)
> CIF N3 H31 0.81(3)
> CIF N3 H32 0.89(3)
> CIF N4 C10 1.430(3)
> CIF C7 C12 1.401(3)
> CIF C7 C8 1.404(3)
> CIF C8 C9 1.356(3)
> CIF C8 H8 0.92(2)
> CIF C9 C10 1.386(3)
> CIF C9 H9 0.94(3)
> CIF C10 C11 1.384(3)
> CIF C11 C12 1.361(3)
> CIF C11 H11 0.90(2)
> CIF C12 H12 0.94(2)
> CIF data_(4)
> CIF _chemical_formula_sum 'C30 H34 N14 O6'
> CIF _chemical_formula_weight 686.71
> CIF _chemical_name_systematic
> CIF ;
> CIF 1,3-dimethylbarbituric acid . 2,6-diamino-4-phenyl-1,3,5-triazine
> CIF ;
> CIF _space_group_IT_number 14
> CIF _space_group_name_Hall '-P 2ybc'
> CIF _space_group_name_H-M_alt 'P 1 21/c 1'
> CIF _symmetry_cell_setting monoclinic
> CIF _symmetry_space_group_name_H-M 'P 1 21/c 1'
> CIF _atom_sites_solution_hydrogens difmap
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 90.00
> CIF _cell_angle_beta 90.530(10)
> CIF _cell_angle_gamma 90.00
> CIF _cell_formula_units_Z 4
> CIF _cell_length_a 11.2230(10)
> CIF _cell_length_b 7.226(2)
> CIF _cell_length_c 40.737(5)
> CIF _cell_measurement_reflns_used 25
> CIF _cell_measurement_temperature 293(2)
> CIF _cell_measurement_theta_max 13
> CIF _cell_measurement_theta_min 9
> CIF _cell_volume 3303.5(10)
> CIF _computing_cell_refinement 'CAD4 Enraf nonius, 1984'
> CIF _computing_data_collection 'CAD4 Enraf Nonius, 1984'
> CIF _computing_data_reduction 'MolEN, C.K. Fair, Enraf-Nonius, 1990'
> CIF _computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
> CIF _computing_publication_material
> CIF ;
> CIF SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1983, 1995)
> CIF ;
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SIR92 (Altomare et al., 1994)'
> CIF _diffrn_ambient_temperature 293(2)
> CIF _diffrn_measured_fraction_theta_full 0.992
> CIF _diffrn_measured_fraction_theta_max 0.992
> CIF _diffrn_measurement_device_type 'Enraf Nonius CAD-4'
> CIF _diffrn_measurement_method \w/2\q
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'fine-focus sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71073
> CIF _diffrn_reflns_av_R_equivalents 0.019
> CIF _diffrn_reflns_av_sigmaI/netI 0.0586
> CIF _diffrn_reflns_limit_h_max 13
> CIF _diffrn_reflns_limit_h_min 0
> CIF _diffrn_reflns_limit_k_max 8
> CIF _diffrn_reflns_limit_k_min 0
> CIF _diffrn_reflns_limit_l_max 50
> CIF _diffrn_reflns_limit_l_min -50
> CIF _diffrn_reflns_number 7135
> CIF _diffrn_reflns_theta_full 26.00
> CIF _diffrn_reflns_theta_max 26.00
> CIF _diffrn_reflns_theta_min 2.00
> CIF _diffrn_standards_decay_% 0
> CIF _diffrn_standards_interval_time 120
> CIF _diffrn_standards_number 3
> CIF _exptl_absorpt_coefficient_mu 0.101
> CIF _exptl_absorpt_correction_type none
> CIF _exptl_crystal_colour colourless
> CIF _exptl_crystal_density_diffrn 1.381
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description needle
> CIF _exptl_crystal_F_000 1440
> CIF _exptl_crystal_size_max 0.54
> CIF _exptl_crystal_size_mid 0.19
> CIF _exptl_crystal_size_min 0.12
> CIF _refine_diff_density_max 0.607
> CIF _refine_diff_density_min -0.264
> CIF _refine_diff_density_rms 0.053
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.071
> CIF _refine_ls_hydrogen_treatment mixed
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 535
> CIF _refine_ls_number_reflns 6435
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.071
> CIF _refine_ls_R_factor_all 0.1286
> CIF _refine_ls_R_factor_gt 0.0657
> CIF _refine_ls_shift/su_max 0.030
> CIF _refine_ls_shift/su_mean 0.005
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1721
> CIF _refine_ls_wR_factor_ref 0.2031
> CIF _reflns_number_gt 3539
> CIF _reflns_number_total 6435
> CIF _reflns_threshold_expression I>2sigma(I)
> CIF _cod_data_source_file b008262g-missing-closing-quote.cif
> CIF _cod_data_source_block (4)
> CIF _cod_original_sg_symbol_H-M 'P 21 / c'
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, y+1/2, -z+1/2'
> CIF '-x, -y, -z'
> CIF 'x, -y-1/2, z-1/2'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF _atom_site_refinement_flags
> CIF O11 O 0.3397(2) 0.1558(5) 0.00577(7) 0.0772(8) Uani 1 1 d .
> CIF O21 O -0.0345(3) 0.1272(4) -0.04585(7) 0.0781(8) Uani 1 1 d .
> CIF O31 O 0.3035(3) 0.0477(5) -0.10277(6) 0.0871(10) Uani 1 1 d .
> CIF N11 N 0.3226(3) 0.0890(4) -0.04780(7) 0.0599(8) Uani 1 1 d .
> CIF N21 N 0.1333(3) 0.0747(4) -0.07400(7) 0.0551(7) Uani 1 1 d .
> CIF C11 C 0.2758(3) 0.1284(5) -0.01741(9) 0.0557(9) Uani 1 1 d .
> CIF C21 C 0.1449(3) 0.1324(7) -0.01519(10) 0.0562(9) Uani 1 1 d .
> CIF C31 C 0.0724(3) 0.1137(5) -0.04569(9) 0.0545(9) Uani 1 1 d .
> CIF C41 C 0.2561(4) 0.0699(5) -0.07638(10) 0.0610(10) Uani 1 1 d .
> CIF C51 C 0.4526(4) 0.0735(8) -0.05133(12) 0.0887(15) Uani 1 1 d .
> CIF H511 H 0.4885 0.0523 -0.0302 0.106 Uiso 1 1 calc R
> CIF H512 H 0.4834 0.1860 -0.0605 0.106 Uiso 1 1 calc R
> CIF H513 H 0.4707 -0.0280 -0.0656 0.106 Uiso 1 1 calc R
> CIF C61 C 0.0653(4) 0.0465(6) -0.10458(9) 0.0705(11) Uani 1 1 d .
> CIF H613 H 0.0834 -0.0732 -0.1135 0.085 Uiso 1 1 calc R
> CIF H614 H 0.0863 0.1404 -0.1202 0.085 Uiso 1 1 calc R
> CIF H615 H -0.0184 0.0539 -0.1001 0.085 Uiso 1 1 calc R
> CIF O12 O 0.4606(3) 0.5135(6) 0.10755(9) 0.1002(11) Uani 1 1 d .
> CIF O22 O 0.7660(3) 0.6694(6) 0.17958(7) 0.1013(12) Uani 1 1 d .
> CIF O32 O 0.4606(3) 1.0624(5) 0.16034(10) 0.1122(13) Uani 1 1 d .
> CIF N12 N 0.4521(3) 0.7818(5) 0.13633(8) 0.0656(9) Uani 1 1 d .
> CIF N22 N 0.6133(3) 0.8672(5) 0.17170(8) 0.0705(10) Uani 1 1 d .
> CIF C12 C 0.5019(4) 0.6124(7) 0.12897(11) 0.0681(11) Uani 1 1 d .
> CIF C22 C 0.6062(4) 0.5603(6) 0.14848(10) 0.0704(11) Uani 1 1 d .
> CIF H221 H 0.5818 0.4636 0.1635 0.084 Uiso 1 1 calc R
> CIF H222 H 0.6635 0.5055 0.1337 0.084 Uiso 1 1 calc R
> CIF C32 C 0.6679(3) 0.6982(7) 0.16741(9) 0.0687(12) Uani 1 1 d .
> CIF C42 C 0.5058(4) 0.9147(7) 0.15635(10) 0.0684(11) Uani 1 1 d .
> CIF C52 C 0.3404(4) 0.8348(9) 0.11932(12) 0.0979(17) Uani 1 1 d .
> CIF H521 H 0.3143 0.7349 0.1055 0.118 Uiso 1 1 calc R
> CIF H522 H 0.3540 0.9429 0.1062 0.118 Uiso 1 1 calc R
> CIF H523 H 0.2802 0.8609 0.1353 0.118 Uiso 1 1 calc R
> CIF C62 C 0.6763(6) 1.0074(11) 0.19001(18) 0.148(3) Uani 1 1 d .
> CIF H623 H 0.6208 1.0982 0.1977 0.177 Uiso 1 1 calc R
> CIF H625 H 0.7337 1.0659 0.1761 0.177 Uiso 1 1 calc R
> CIF H624 H 0.7164 0.9515 0.2084 0.177 Uiso 1 1 calc R
> CIF N31 N 0.0455(2) 0.3607(4) 0.06109(6) 0.0476(7) Uani 1 1 d .
> CIF N41 N -0.0819(2) 0.4729(4) 0.10297(6) 0.0429(6) Uani 1 1 d .
> CIF N51 N 0.1258(2) 0.4368(4) 0.11380(6) 0.0469(7) Uani 1 1 d .
> CIF N61 N 0.2448(3) 0.3234(6) 0.07314(9) 0.0715(10) Uani 1 1 d .
> CIF N71 N 0.0004(3) 0.5519(4) 0.15269(7) 0.0502(7) Uani 1 1 d .
> CIF C71 C -0.0599(3) 0.4108(4) 0.07302(8) 0.0419(7) Uani 1 1 d .
> CIF C81 C 0.1353(3) 0.3778(5) 0.08323(8) 0.0478(8) Uani 1 1 d .
> CIF C91 C 0.0155(3) 0.4850(4) 0.12243(7) 0.0414(7) Uani 1 1 d .
> CIF C101 C -0.1635(3) 0.3961(4) 0.04993(7) 0.0424(7) Uani 1 1 d .
> CIF C111 C -0.1486(3) 0.3603(5) 0.01723(8) 0.0525(9) Uani 1 1 d .
> CIF C121 C -0.2451(4) 0.3458(6) -0.00424(10) 0.0639(10) Uani 1 1 d .
> CIF C131 C -0.3579(4) 0.3677(6) 0.00824(12) 0.0744(13) Uani 1 1 d .
> CIF C141 C -0.3754(4) 0.4035(7) 0.04073(11) 0.0772(13) Uani 1 1 d .
> CIF C151 C -0.2786(3) 0.4193(6) 0.06157(11) 0.0659(10) Uani 1 1 d .
> CIF N32 N 0.2328(2) 0.6526(3) 0.19194(6) 0.0374(6) Uani 1 1 d .
> CIF N42 N 0.3509(2) 0.8007(3) 0.23263(6) 0.0396(6) Uani 1 1 d .
> CIF N52 N 0.4093(2) 0.5047(3) 0.21203(6) 0.0419(6) Uani 1 1 d .
> CIF N62 N 0.2966(3) 0.3762(4) 0.17143(8) 0.0504(7) Uani 1 1 d .
> CIF N72 N 0.5208(3) 0.6548(5) 0.25070(8) 0.0527(8) Uani 1 1 d .
> CIF C72 C 0.2572(2) 0.7908(4) 0.21264(7) 0.0342(6) Uani 1 1 d .
> CIF C82 C 0.3133(2) 0.5127(4) 0.19262(7) 0.0354(7) Uani 1 1 d .
> CIF C92 C 0.4251(3) 0.6529(4) 0.23169(7) 0.0382(7) Uani 1 1 d .
> CIF C102 C 0.1720(2) 0.9480(4) 0.21364(7) 0.0359(7) Uani 1 1 d .
> CIF C112 C 0.0929(3) 0.9781(5) 0.18770(8) 0.0446(8) Uani 1 1 d .
> CIF C122 C 0.0131(3) 1.1236(5) 0.18853(9) 0.0566(9) Uani 1 1 d .
> CIF C132 C 0.0106(4) 1.2388(5) 0.21537(9) 0.0605(10) Uani 1 1 d .
> CIF C142 C 0.0881(3) 1.2105(5) 0.24138(10) 0.0567(9) Uani 1 1 d .
> CIF C152 C 0.1690(3) 1.0661(5) 0.24030(8) 0.0434(7) Uani 1 1 d .
> CIF H211 H 0.125(3) 0.230(5) -0.0046(8) 0.044(9) Uiso 1 1 d .
> CIF H212 H 0.122(4) 0.044(6) -0.0003(10) 0.069(12) Uiso 1 1 d .
> CIF H611 H 0.315(3) 0.362(5) 0.0874(9) 0.061(10) Uiso 1 1 d .
> CIF H612 H 0.260(4) 0.258(7) 0.0514(13) 0.109(16) Uiso 1 1 d .
> CIF H711 H -0.077(4) 0.587(5) 0.1586(8) 0.058(10) Uiso 1 1 d .
> CIF H712 H 0.063(3) 0.561(5) 0.1667(8) 0.054(10) Uiso 1 1 d .
> CIF H111 H -0.067(4) 0.348(5) 0.0111(9) 0.068(11) Uiso 1 1 d .
> CIF H121 H -0.227(4) 0.330(6) -0.0286(11) 0.089(14) Uiso 1 1 d .
> CIF H131 H -0.419(4) 0.348(6) -0.0064(11) 0.080(12) Uiso 1 1 d .
> CIF H141 H -0.461(4) 0.415(6) 0.0478(9) 0.077(12) Uiso 1 1 d .
> CIF H151 H -0.285(3) 0.455(5) 0.0863(10) 0.062(10) Uiso 1 1 d .
> CIF H621 H 0.343(3) 0.287(6) 0.1716(9) 0.068(13) Uiso 1 1 d .
> CIF H622 H 0.237(4) 0.372(6) 0.1570(10) 0.072(12) Uiso 1 1 d .
> CIF H721 H 0.527(3) 0.734(5) 0.2631(9) 0.047(11) Uiso 1 1 d .
> CIF H722 H 0.566(4) 0.554(6) 0.2530(9) 0.066(12) Uiso 1 1 d .
> CIF H112 H 0.094(3) 0.894(5) 0.1708(9) 0.060(11) Uiso 1 1 d .
> CIF H122 H -0.045(3) 1.138(5) 0.1663(9) 0.074(11) Uiso 1 1 d .
> CIF H132 H -0.053(3) 1.329(6) 0.2177(9) 0.065(11) Uiso 1 1 d .
> CIF H142 H 0.092(3) 1.279(6) 0.2590(10) 0.068(12) Uiso 1 1 d .
> CIF H152 H 0.217(2) 1.058(4) 0.2584(7) 0.030(7) Uiso 1 1 d .
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF O11 0.0728(18) 0.100(2) 0.0584(16) -0.0161(16) -0.0092(14) -0.0043(16)
> CIF O21 0.0631(19) 0.092(2) 0.080(2) -0.0029(16) 0.0007(14) 0.0070(16)
> CIF O31 0.091(2) 0.124(3) 0.0470(15) -0.0010(17) 0.0231(14) 0.0021(19)
> CIF N11 0.0551(18) 0.067(2) 0.0576(18) 0.0057(15) 0.0070(14) -0.0044(15)
> CIF N21 0.067(2) 0.0465(17) 0.0521(17) 0.0033(14) -0.0007(14) -0.0009(14)
> CIF C11 0.063(2) 0.050(2) 0.055(2) -0.0037(18) 0.0020(18) -0.0036(17)
> CIF C21 0.064(2) 0.051(2) 0.054(2) -0.004(2) 0.0073(18) 0.0088(19)
> CIF C31 0.060(2) 0.038(2) 0.066(2) 0.0053(17) 0.0036(18) 0.0007(16)
> CIF C41 0.066(2) 0.056(2) 0.061(2) 0.0090(19) 0.0066(19) -0.0046(19)
> CIF C51 0.061(3) 0.128(4) 0.077(3) 0.003(3) 0.015(2) -0.012(3)
> CIF C61 0.097(3) 0.066(3) 0.048(2) 0.002(2) -0.015(2) 0.000(2)
> CIF O12 0.073(2) 0.127(3) 0.101(2) -0.021(2) 0.0071(18) -0.0131(19)
> CIF O22 0.0636(18) 0.175(4) 0.0658(18) -0.005(2) -0.0039(14) 0.048(2)
> CIF O32 0.109(3) 0.099(3) 0.128(3) -0.011(2) 0.017(2) 0.054(2)
> CIF N12 0.0453(17) 0.091(3) 0.0608(19) 0.0218(19) 0.0091(14) 0.0131(18)
> CIF N22 0.0590(19) 0.102(3) 0.0510(18) -0.0095(18) 0.0061(15) 0.015(2)
> CIF C12 0.054(2) 0.087(3) 0.063(2) 0.006(2) 0.0160(19) 0.003(2)
> CIF C22 0.070(3) 0.079(3) 0.063(2) 0.005(2) 0.012(2) 0.021(2)
> CIF C32 0.053(2) 0.102(3) 0.052(2) 0.007(2) 0.0141(18) 0.028(2)
> CIF C42 0.059(2) 0.080(3) 0.067(3) 0.006(2) 0.022(2) 0.017(2)
> CIF C52 0.053(2) 0.147(5) 0.094(3) 0.041(3) 0.002(2) 0.018(3)
> CIF C62 0.104(5) 0.180(7) 0.159(6) -0.068(6) -0.006(4) 0.010(5)
> CIF N31 0.0436(15) 0.0516(17) 0.0475(15) -0.0111(13) -0.0068(12) 0.0032(13)
> CIF N41 0.0449(15) 0.0409(15) 0.0428(15) -0.0036(12) -0.0050(11) 0.0051(12)
> CIF N51 0.0469(15) 0.0496(16) 0.0441(15) -0.0112(13) -0.0080(12) 0.0076(13)
> CIF N61 0.0442(17) 0.111(3) 0.0589(19) -0.024(2) -0.0051(15) 0.0153(18)
> CIF N71 0.0484(17) 0.0524(18) 0.0494(17) -0.0076(14) -0.0092(14) 0.0126(14)
> CIF C71 0.0429(17) 0.0325(16) 0.0501(19) -0.0003(14) -0.0091(14) 0.0024(13)
> CIF C81 0.0449(18) 0.054(2) 0.0447(18) -0.0075(16) -0.0057(14) 0.0049(15)
> CIF C91 0.0449(18) 0.0371(17) 0.0421(17) -0.0019(14) -0.0073(14) 0.0055(14)
> CIF C101 0.0486(18) 0.0370(17) 0.0414(17) -0.0044(14) -0.0093(14) 0.0028(14)
> CIF C111 0.055(2) 0.053(2) 0.049(2) -0.0082(16) -0.0114(17) 0.0072(17)
> CIF C121 0.071(3) 0.068(3) 0.053(2) -0.016(2) -0.0219(19) 0.013(2)
> CIF C131 0.063(3) 0.074(3) 0.086(3) -0.013(2) -0.035(2) 0.017(2)
> CIF C141 0.050(2) 0.117(4) 0.064(3) -0.016(3) -0.0124(19) 0.016(2)
> CIF C151 0.050(2) 0.082(3) 0.065(2) -0.011(2) -0.0069(18) 0.007(2)
> CIF N32 0.0375(13) 0.0344(14) 0.0404(13) -0.0070(11) -0.0046(10) 0.0039(11)
> CIF N42 0.0410(14) 0.0320(13) 0.0456(14) -0.0039(12) -0.0113(11) 0.0009(11)
> CIF N52 0.0381(14) 0.0345(14) 0.0529(15) -0.0021(12) -0.0099(12) 0.0053(11)
> CIF N62 0.0483(17) 0.0443(18) 0.0584(18) -0.0167(14) -0.0145(14) 0.0112(14)
> CIF N72 0.0527(19) 0.0383(17) 0.067(2) -0.0134(16) -0.0254(15) 0.0078(14)
> CIF C72 0.0357(15) 0.0315(15) 0.0355(15) 0.0057(13) -0.0008(12) -0.0022(12)
> CIF C82 0.0359(15) 0.0339(16) 0.0363(15) 0.0014(13) -0.0032(12) -0.0015(13)
> CIF C92 0.0398(16) 0.0316(16) 0.0431(17) 0.0005(13) -0.0068(14) -0.0013(13)
> CIF C102 0.0348(15) 0.0305(15) 0.0423(16) 0.0018(13) 0.0014(12) 0.0003(12)
> CIF C112 0.0482(19) 0.0385(18) 0.0470(18) -0.0011(16) -0.0045(15) 0.0101(15)
> CIF C122 0.059(2) 0.051(2) 0.060(2) -0.0028(18) -0.0091(17) 0.0136(17)
> CIF C132 0.067(2) 0.052(2) 0.063(2) -0.0005(18) 0.0011(19) 0.0230(19)
> CIF C142 0.067(2) 0.048(2) 0.055(2) -0.0127(19) 0.0082(18) 0.0113(18)
> CIF C152 0.0436(17) 0.0450(19) 0.0416(18) -0.0045(15) -0.0038(14) 0.0004(15)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C11 N11 C41 124.7(3)
> CIF C11 N11 C51 119.3(3)
> CIF C41 N11 C51 116.0(3)
> CIF C31 N21 C41 124.6(3)
> CIF C31 N21 C61 118.7(3)
> CIF C41 N21 C61 116.6(3)
> CIF O11 C11 N11 120.8(4)
> CIF O11 C11 C21 122.6(4)
> CIF N11 C11 C21 116.6(3)
> CIF C11 C21 C31 119.1(3)
> CIF C11 C21 H211 108(2)
> CIF C31 C21 H211 111(2)
> CIF C11 C21 H212 108(2)
> CIF C31 C21 H212 110(2)
> CIF H211 C21 H212 99(3)
> CIF O21 C31 N21 121.0(4)
> CIF O21 C31 C21 122.4(4)
> CIF N21 C31 C21 116.6(3)
> CIF O31 C41 N21 120.7(4)
> CIF O31 C41 N11 121.4(4)
> CIF N21 C41 N11 117.9(3)
> CIF N11 C51 H511 109.5
> CIF N11 C51 H512 109.5
> CIF H511 C51 H512 109.5
> CIF N11 C51 H513 109.5
> CIF H511 C51 H513 109.5
> CIF H512 C51 H513 109.5
> CIF N21 C61 H613 109.5
> CIF N21 C61 H614 109.5
> CIF H613 C61 H614 109.5
> CIF N21 C61 H615 109.5
> CIF H613 C61 H615 109.5
> CIF H614 C61 H615 109.5
> CIF C12 N12 C42 124.4(3)
> CIF C12 N12 C52 118.1(4)
> CIF C42 N12 C52 117.2(4)
> CIF C32 N22 C42 123.0(4)
> CIF C32 N22 C62 118.2(4)
> CIF C42 N22 C62 118.5(4)
> CIF O12 C12 N12 121.7(4)
> CIF O12 C12 C22 122.5(4)
> CIF N12 C12 C22 115.8(4)
> CIF C32 C22 C12 119.6(4)
> CIF C32 C22 H221 107.4
> CIF C12 C22 H221 107.4
> CIF C32 C22 H222 107.4
> CIF C12 C22 H222 107.4
> CIF H221 C22 H222 106.9
> CIF O22 C32 N22 119.9(5)
> CIF O22 C32 C22 121.9(4)
> CIF N22 C32 C22 118.1(4)
> CIF O32 C42 N12 120.9(4)
> CIF O32 C42 N22 121.7(5)
> CIF N12 C42 N22 117.4(4)
> CIF N12 C52 H521 109.5
> CIF N12 C52 H522 109.5
> CIF H521 C52 H522 109.5
> CIF N12 C52 H523 109.5
> CIF H521 C52 H523 109.5
> CIF H522 C52 H523 109.5
> CIF N22 C62 H623 109.5
> CIF N22 C62 H625 109.5
> CIF H623 C62 H625 109.5
> CIF N22 C62 H624 109.5
> CIF H623 C62 H624 109.5
> CIF H625 C62 H624 109.5
> CIF C71 N31 C81 113.0(3)
> CIF C71 N41 C91 114.0(3)
> CIF C81 N51 C91 114.5(3)
> CIF C81 N61 H611 117(2)
> CIF C81 N61 H612 124(3)
> CIF H611 N61 H612 119(3)
> CIF C91 N71 H711 117(2)
> CIF C91 N71 H712 120(2)
> CIF H711 N71 H712 122(3)
> CIF N41 C71 N31 127.0(3)
> CIF N41 C71 C101 116.9(3)
> CIF N31 C71 C101 116.1(3)
> CIF N51 C81 N31 126.3(3)
> CIF N51 C81 N61 117.4(3)
> CIF N31 C81 N61 116.3(3)
> CIF N71 C91 N51 117.5(3)
> CIF N71 C91 N41 117.2(3)
> CIF N51 C91 N41 125.2(3)
> CIF C111 C101 C151 118.5(3)
> CIF C111 C101 C71 121.7(3)
> CIF C151 C101 C71 119.8(3)
> CIF C101 C111 C121 121.7(4)
> CIF C101 C111 H111 113(2)
> CIF C121 C111 H111 125(2)
> CIF C131 C121 C111 118.2(4)
> CIF C131 C121 H121 124(2)
> CIF C111 C121 H121 118(2)
> CIF C141 C131 C121 121.4(4)
> CIF C141 C131 H131 123(3)
> CIF C121 C131 H131 115(3)
> CIF C131 C141 C151 119.6(4)
> CIF C131 C141 H141 116(2)
> CIF C151 C141 H141 124(2)
> CIF C141 C151 C101 120.6(4)
> CIF C141 C151 H151 124(2)
> CIF C101 C151 H151 116(2)
> CIF C72 N32 C82 114.4(2)
> CIF C72 N42 C92 115.1(2)
> CIF C82 N52 C92 114.8(2)
> CIF C82 N62 H621 119(3)
> CIF C82 N62 H622 124(3)
> CIF H621 N62 H622 117(4)
> CIF C92 N72 H721 117(3)
> CIF C92 N72 H722 121(2)
> CIF H721 N72 H722 120(4)
> CIF N42 C72 N32 125.8(3)
> CIF N42 C72 C102 116.7(3)
> CIF N32 C72 C102 117.5(2)
> CIF N62 C82 N52 117.6(3)
> CIF N62 C82 N32 116.9(3)
> CIF N52 C82 N32 125.4(3)
> CIF N72 C92 N52 117.3(3)
> CIF N72 C92 N42 118.2(3)
> CIF N52 C92 N42 124.5(2)
> CIF C152 C102 C112 118.7(3)
> CIF C152 C102 C72 120.9(3)
> CIF C112 C102 C72 120.3(3)
> CIF C122 C112 C102 120.6(3)
> CIF C122 C112 H112 122(2)
> CIF C102 C112 H112 117(2)
> CIF C132 C122 C112 119.9(3)
> CIF C132 C122 H122 125(2)
> CIF C112 C122 H122 115(2)
> CIF C122 C132 C142 120.2(3)
> CIF C122 C132 H132 120(2)
> CIF C142 C132 H132 119(2)
> CIF C132 C142 C152 119.8(4)
> CIF C132 C142 H142 125(3)
> CIF C152 C142 H142 115(3)
> CIF C102 C152 C142 120.7(3)
> CIF C102 C152 H152 125.4(18)
> CIF C142 C152 H152 113.9(18)
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF O11 C11 1.197(4)
> CIF O21 C31 1.204(4)
> CIF O31 C41 1.214(4)
> CIF N11 C11 1.379(5)
> CIF N11 C41 1.384(5)
> CIF N11 C51 1.471(5)
> CIF N21 C31 1.375(5)
> CIF N21 C41 1.382(5)
> CIF N21 C61 1.470(5)
> CIF C11 C21 1.473(5)
> CIF C21 C31 1.485(5)
> CIF C21 H211 0.86(4)
> CIF C21 H212 0.92(4)
> CIF C51 H511 0.9600
> CIF C51 H512 0.9600
> CIF C51 H513 0.9600
> CIF C61 H613 0.9600
> CIF C61 H614 0.9600
> CIF C61 H615 0.9600
> CIF O12 C12 1.216(5)
> CIF O22 C32 1.221(5)
> CIF O32 C42 1.193(5)
> CIF N12 C12 1.380(5)
> CIF N12 C42 1.394(6)
> CIF N12 C52 1.477(5)
> CIF N22 C32 1.378(5)
> CIF N22 C42 1.397(5)
> CIF N22 C62 1.440(7)
> CIF C12 C22 1.459(6)
> CIF C22 C32 1.434(6)
> CIF C22 H221 0.9700
> CIF C22 H222 0.9700
> CIF C52 H521 0.9600
> CIF C52 H522 0.9600
> CIF C52 H523 0.9600
> CIF C62 H623 0.9600
> CIF C62 H625 0.9600
> CIF C62 H624 0.9600
> CIF N31 C71 1.333(4)
> CIF N31 C81 1.351(4)
> CIF N41 C71 1.325(4)
> CIF N41 C91 1.347(4)
> CIF N51 C81 1.322(4)
> CIF N51 C91 1.337(4)
> CIF N61 C81 1.357(4)
> CIF N61 H611 1.01(4)
> CIF N61 H612 1.02(5)
> CIF N71 C91 1.336(4)
> CIF N71 H711 0.94(4)
> CIF N71 H712 0.90(4)
> CIF C71 C101 1.493(4)
> CIF C101 C111 1.369(5)
> CIF C101 C151 1.390(5)
> CIF C111 C121 1.390(5)
> CIF C111 H111 0.95(4)
> CIF C121 C131 1.377(6)
> CIF C121 H121 1.02(4)
> CIF C131 C141 1.365(6)
> CIF C131 H131 0.92(4)
> CIF C141 C151 1.377(5)
> CIF C141 H141 1.01(4)
> CIF C151 H151 1.04(4)
> CIF N32 C72 1.334(4)
> CIF N32 C82 1.356(4)
> CIF N42 C72 1.326(4)
> CIF N42 C92 1.355(4)
> CIF N52 C82 1.332(4)
> CIF N52 C92 1.348(4)
> CIF N62 C82 1.323(4)
> CIF N62 H621 0.83(4)
> CIF N62 H622 0.89(4)
> CIF N72 C92 1.318(4)
> CIF N72 H721 0.76(4)
> CIF N72 H722 0.89(4)
> CIF C72 C102 1.486(4)
> CIF C102 C152 1.382(4)
> CIF C102 C112 1.391(4)
> CIF C112 C122 1.381(5)
> CIF C112 H112 0.92(4)
> CIF C122 C132 1.374(5)
> CIF C122 H122 1.12(4)
> CIF C132 C142 1.380(5)
> CIF C132 H132 0.97(4)
> CIF C142 C152 1.384(5)
> CIF C142 H142 0.87(4)
> CIF C152 H152 0.91(3)
> CIF data_(5)
> CIF _chemical_formula_sum 'C11 H15 N5 O3'
> CIF _chemical_formula_weight 265.28
> CIF _chemical_name_systematic
> CIF ;
> CIF 1,3-dimethylbarbituric acid . 2,6-diaminopyridine
> CIF ;
> CIF _space_group_IT_number 2
> CIF _space_group_name_Hall '-P 1'
> CIF _space_group_name_H-M_alt 'P -1'
> CIF _symmetry_cell_setting triclinic
> CIF _symmetry_space_group_name_H-M 'P -1'
> CIF _atom_sites_solution_hydrogens difmap
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 91.28(2)
> CIF _cell_angle_beta 109.460(10)
> CIF _cell_angle_gamma 94.01(2)
> CIF _cell_formula_units_Z 2
> CIF _cell_length_a 7.2620(10)
> CIF _cell_length_b 9.466(3)
> CIF _cell_length_c 9.8390(10)
> CIF _cell_measurement_reflns_used 25
> CIF _cell_measurement_temperature 293(2)
> CIF _cell_measurement_theta_max 13
> CIF _cell_measurement_theta_min 8
> CIF _cell_volume 635.4(2)
> CIF _computing_cell_refinement 'CAD4, Enraf-Nonius, 1984'
> CIF _computing_data_collection 'CAD4, Enraf-Nonius, 1984'
> CIF _computing_data_reduction 'MolEN, C.K. Fair, Enraf-Nonius, 1990'
> CIF _computing_molecular_graphics 'ORTEPII (Johnson, 1976) '
> CIF _computing_publication_material
> CIF ;
> CIF SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1983, 1995)
> CIF ;
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SIR92 (Altomare et al, 1994)'
> CIF _diffrn_ambient_temperature 293(2)
> CIF _diffrn_measured_fraction_theta_full 1.000
> CIF _diffrn_measured_fraction_theta_max 1.000
> CIF _diffrn_measurement_device_type 'Enraf-Nonius CAD-4'
> CIF _diffrn_measurement_method \w/2\q
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'fine-focus sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71073
> CIF _diffrn_reflns_av_R_equivalents 0.012
> CIF _diffrn_reflns_av_sigmaI/netI 0.0228
> CIF _diffrn_reflns_limit_h_max 9
> CIF _diffrn_reflns_limit_h_min 0
> CIF _diffrn_reflns_limit_k_max 12
> CIF _diffrn_reflns_limit_k_min -12
> CIF _diffrn_reflns_limit_l_max 11
> CIF _diffrn_reflns_limit_l_min -12
> CIF _diffrn_reflns_number 2988
> CIF _diffrn_reflns_theta_full 26.97
> CIF _diffrn_reflns_theta_max 26.97
> CIF _diffrn_reflns_theta_min 2.16
> CIF _diffrn_standards_decay_% 0
> CIF _diffrn_standards_interval_time 120
> CIF _diffrn_standards_number 3
> CIF _exptl_absorpt_coefficient_mu 0.104
> CIF _exptl_absorpt_correction_type none
> CIF _exptl_crystal_colour brown
> CIF _exptl_crystal_density_diffrn 1.387
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description prismatic
> CIF _exptl_crystal_F_000 280
> CIF _exptl_crystal_size_max 0.45
> CIF _exptl_crystal_size_mid 0.30
> CIF _exptl_crystal_size_min 0.18
> CIF _refine_diff_density_max 0.201
> CIF _refine_diff_density_min -0.216
> CIF _refine_diff_density_rms 0.041
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.053
> CIF _refine_ls_hydrogen_treatment refall
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 232
> CIF _refine_ls_number_reflns 2765
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.053
> CIF _refine_ls_R_factor_all 0.0605
> CIF _refine_ls_R_factor_gt 0.0407
> CIF _refine_ls_shift/su_max 0.002
> CIF _refine_ls_shift/su_mean 0.000
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0824P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1044
> CIF _refine_ls_wR_factor_ref 0.1158
> CIF _reflns_number_gt 2079
> CIF _reflns_number_total 2765
> CIF _reflns_threshold_expression I>2sigma(I)
> CIF _cod_data_source_file b008262g-missing-closing-quote.cif
> CIF _cod_data_source_block (5)
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, -y, -z'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF O1 O 0.14252(18) 0.00112(12) -0.26976(11) 0.0506(3) Uani 1 1 d
> CIF O2 O 0.43096(17) -0.25684(12) 0.13818(12) 0.0483(3) Uani 1 1 d
> CIF O3 O 0.26422(18) 0.18991(12) 0.18283(12) 0.0475(3) Uani 1 1 d
> CIF N1 N 0.19328(17) 0.09282(12) -0.04325(13) 0.0344(3) Uani 1 1 d
> CIF N2 N 0.33280(17) -0.03699(13) 0.15956(12) 0.0340(3) Uani 1 1 d
> CIF C1 C 0.2046(2) -0.01804(15) -0.13717(14) 0.0342(3) Uani 1 1 d
> CIF C2 C 0.2844(2) -0.13891(16) -0.07378(15) 0.0361(3) Uani 1 1 d
> CIF C3 C 0.3532(2) -0.15166(14) 0.07396(15) 0.0330(3) Uani 1 1 d
> CIF C4 C 0.2639(2) 0.08737(15) 0.10404(15) 0.0335(3) Uani 1 1 d
> CIF C5 C 0.1164(3) 0.22534(19) -0.1012(2) 0.0469(4) Uani 1 1 d
> CIF N3 N 0.68715(18) -0.37209(13) 0.36877(13) 0.0336(3) Uani 1 1 d
> CIF N4 N 0.4873(2) -0.54378(16) 0.20834(16) 0.0504(4) Uani 1 1 d
> CIF N5 N 0.8830(2) -0.18403(15) 0.50463(16) 0.0470(4) Uani 1 1 d
> CIF C6 C 0.4014(3) -0.0436(2) 0.31662(17) 0.0490(4) Uani 1 1 d
> CIF C7 C 0.6118(2) -0.50944(15) 0.34185(16) 0.0371(3) Uani 1 1 d
> CIF C8 C 0.6692(3) -0.60226(18) 0.4521(2) 0.0460(4) Uani 1 1 d
> CIF C9 C 0.7966(3) -0.54993(19) 0.5844(2) 0.0484(4) Uani 1 1 d
> CIF C10 C 0.8725(2) -0.41152(18) 0.60941(17) 0.0424(4) Uani 1 1 d
> CIF C11 C 0.8182(2) -0.31985(16) 0.49732(15) 0.0350(3) Uani 1 1 d
> CIF H2 H 0.297(2) -0.2155(19) -0.1326(18) 0.040(4) Uiso 1 1 d
> CIF H51 H 0.226(3) 0.297(2) -0.097(2) 0.070(6) Uiso 1 1 d
> CIF H52 H 0.035(3) 0.261(2) -0.050(2) 0.068(6) Uiso 1 1 d
> CIF H53 H 0.040(3) 0.206(2) -0.200(2) 0.065(6) Uiso 1 1 d
> CIF H61 H 0.386(4) -0.147(3) 0.342(3) 0.090(8) Uiso 1 1 d
> CIF H62 H 0.316(4) 0.010(3) 0.356(3) 0.093(8) Uiso 1 1 d
> CIF H63 H 0.532(4) -0.004(3) 0.355(3) 0.089(8) Uiso 1 1 d
> CIF H30 H 0.633(2) -0.3108(18) 0.2982(19) 0.044(5) Uiso 1 1 d
> CIF H410 H 0.436(3) -0.469(2) 0.153(2) 0.062(6) Uiso 1 1 d
> CIF H420 H 0.419(3) -0.628(2) 0.194(2) 0.061(6) Uiso 1 1 d
> CIF H510 H 0.863(3) -0.131(2) 0.423(2) 0.061(6) Uiso 1 1 d
> CIF H520 H 0.969(3) -0.146(2) 0.589(2) 0.064(6) Uiso 1 1 d
> CIF H8 H 0.615(3) -0.702(2) 0.434(2) 0.069(6) Uiso 1 1 d
> CIF H9 H 0.836(3) -0.613(2) 0.664(2) 0.058(5) Uiso 1 1 d
> CIF H10 H 0.961(3) -0.374(2) 0.702(2) 0.055(5) Uiso 1 1 d
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF O1 0.0636(8) 0.0496(7) 0.0264(5) 0.0042(5) 0.0014(5) -0.0092(6)
> CIF O2 0.0558(7) 0.0346(6) 0.0430(6) 0.0045(5) 0.0007(5) 0.0071(5)
> CIF O3 0.0607(7) 0.0347(6) 0.0472(7) -0.0076(5) 0.0197(5) -0.0013(5)
> CIF N1 0.0352(6) 0.0305(6) 0.0339(6) 0.0050(5) 0.0074(5) -0.0003(5)
> CIF N2 0.0379(6) 0.0339(6) 0.0259(6) 0.0011(5) 0.0061(5) -0.0017(5)
> CIF C1 0.0332(7) 0.0360(8) 0.0272(7) 0.0010(6) 0.0042(5) -0.0080(6)
> CIF C2 0.0385(8) 0.0339(8) 0.0311(7) -0.0050(6) 0.0071(6) -0.0036(6)
> CIF C3 0.0314(7) 0.0291(7) 0.0329(7) 0.0005(5) 0.0043(6) -0.0034(5)
> CIF C4 0.0331(7) 0.0302(7) 0.0346(7) -0.0002(6) 0.0099(6) -0.0052(6)
> CIF C5 0.0487(10) 0.0393(9) 0.0512(10) 0.0148(7) 0.0133(8) 0.0074(7)
> CIF N3 0.0396(7) 0.0287(6) 0.0308(6) 0.0030(5) 0.0095(5) 0.0019(5)
> CIF N4 0.0619(9) 0.0325(8) 0.0486(8) -0.0050(6) 0.0104(7) -0.0075(7)
> CIF N5 0.0589(9) 0.0378(7) 0.0329(7) 0.0004(6) 0.0025(6) -0.0069(6)
> CIF C6 0.0615(12) 0.0540(11) 0.0272(8) 0.0026(7) 0.0089(8) 0.0049(9)
> CIF C7 0.0412(8) 0.0304(7) 0.0428(8) -0.0007(6) 0.0183(6) 0.0027(6)
> CIF C8 0.0526(10) 0.0315(8) 0.0578(10) 0.0108(7) 0.0224(8) 0.0069(7)
> CIF C9 0.0518(10) 0.0474(10) 0.0515(10) 0.0221(8) 0.0209(8) 0.0167(8)
> CIF C10 0.0433(9) 0.0491(9) 0.0335(8) 0.0093(7) 0.0096(7) 0.0104(7)
> CIF C11 0.0369(7) 0.0374(8) 0.0311(7) 0.0010(6) 0.0115(6) 0.0041(6)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C4 N1 C1 123.12(12)
> CIF C4 N1 C5 116.73(13)
> CIF C1 N1 C5 120.00(13)
> CIF C4 N2 C3 123.07(12)
> CIF C4 N2 C6 116.91(13)
> CIF C3 N2 C6 119.85(13)
> CIF O1 C1 C2 125.87(14)
> CIF O1 C1 N1 117.52(13)
> CIF C2 C1 N1 116.62(12)
> CIF C3 C2 C1 122.69(14)
> CIF C3 C2 H2 117.7(10)
> CIF C1 C2 H2 119.6(10)
> CIF O2 C3 C2 125.80(14)
> CIF O2 C3 N2 117.29(13)
> CIF C2 C3 N2 116.91(13)
> CIF O3 C4 N2 121.38(13)
> CIF O3 C4 N1 121.36(14)
> CIF N2 C4 N1 117.26(12)
> CIF N1 C5 H51 110.1(13)
> CIF N1 C5 H52 110.7(13)
> CIF H51 C5 H52 111.5(18)
> CIF N1 C5 H53 107.6(13)
> CIF H51 C5 H53 107.4(18)
> CIF H52 C5 H53 109.4(18)
> CIF C7 N3 C11 124.13(13)
> CIF C7 N3 H30 116.0(11)
> CIF C11 N3 H30 119.5(11)
> CIF C7 N4 H410 116.1(13)
> CIF C7 N4 H420 117.1(13)
> CIF H410 N4 H420 120.4(18)
> CIF C11 N5 H510 122.6(12)
> CIF C11 N5 H520 118.6(13)
> CIF H510 N5 H520 117.8(19)
> CIF N2 C6 H61 108.4(14)
> CIF N2 C6 H62 109.2(14)
> CIF H61 C6 H62 107(2)
> CIF N2 C6 H63 109.2(15)
> CIF H61 C6 H63 113(2)
> CIF H62 C6 H63 110(2)
> CIF N4 C7 N3 116.43(14)
> CIF N4 C7 C8 125.26(15)
> CIF N3 C7 C8 118.31(15)
> CIF C9 C8 C7 118.26(16)
> CIF C9 C8 H8 122.5(12)
> CIF C7 C8 H8 119.2(12)
> CIF C10 C9 C8 122.69(15)
> CIF C10 C9 H9 117.6(12)
> CIF C8 C9 H9 119.7(11)
> CIF C9 C10 C11 118.72(16)
> CIF C9 C10 H10 123.2(12)
> CIF C11 C10 H10 118.0(12)
> CIF N5 C11 N3 116.73(14)
> CIF N5 C11 C10 125.45(15)
> CIF N3 C11 C10 117.82(14)
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF O1 C1 1.2522(17)
> CIF O2 C3 1.2565(18)
> CIF O3 C4 1.2280(18)
> CIF N1 C4 1.3702(18)
> CIF N1 C1 1.4075(19)
> CIF N1 C5 1.459(2)
> CIF N2 C4 1.3651(19)
> CIF N2 C3 1.4050(19)
> CIF N2 C6 1.4614(19)
> CIF C1 C2 1.385(2)
> CIF C2 C3 1.382(2)
> CIF C2 H2 0.946(17)
> CIF C5 H51 1.00(2)
> CIF C5 H52 0.97(2)
> CIF C5 H53 0.95(2)
> CIF N3 C7 1.3596(19)
> CIF N3 C11 1.3616(18)
> CIF N3 H30 0.918(18)
> CIF N4 C7 1.341(2)
> CIF N4 H410 0.93(2)
> CIF N4 H420 0.89(2)
> CIF N5 C11 1.330(2)
> CIF N5 H510 0.93(2)
> CIF N5 H520 0.90(2)
> CIF C6 H61 1.02(3)
> CIF C6 H62 0.99(3)
> CIF C6 H63 0.94(3)
> CIF C7 C8 1.384(2)
> CIF C8 C9 1.379(3)
> CIF C8 H8 0.98(2)
> CIF C9 C10 1.369(3)
> CIF C9 H9 0.97(2)
> CIF C10 C11 1.388(2)
> CIF C10 H10 0.96(2)
> CIF data_(6)
> CIF _chemical_formula_sum 'C17 H20 N6 O7'
> CIF _chemical_formula_weight 420.39
> CIF _chemical_name_systematic
> CIF ;
> CIF 5'-hydroxy-5,5'-bi-(1,3-dimethylbarbituric acid).
> CIF 4-aminopyridine
> CIF ;
> CIF _space_group_IT_number 2
> CIF _space_group_name_Hall '-P 1'
> CIF _space_group_name_H-M_alt 'P -1'
> CIF _symmetry_cell_setting triclinic
> CIF _symmetry_space_group_name_H-M 'P -1'
> CIF _atom_sites_solution_hydrogens difmap
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 107.720(10)
> CIF _cell_angle_beta 109.660(10)
> CIF _cell_angle_gamma 66.160(10)
> CIF _cell_formula_units_Z 2
> CIF _cell_length_a 10.111(2)
> CIF _cell_length_b 11.747(2)
> CIF _cell_length_c 9.369(2)
> CIF _cell_measurement_reflns_used 25
> CIF _cell_measurement_temperature 293(2)
> CIF _cell_measurement_theta_max 13
> CIF _cell_measurement_theta_min 9
> CIF _cell_volume 940.0(3)
> CIF _computing_cell_refinement 'CAD4 Enraf-Nonius, 1984'
> CIF _computing_data_collection 'CAD4 Enraf-Nonius, 1984'
> CIF _computing_data_reduction 'MolEN, C.K. Fair, Enraf-Nonius, 1990'
> CIF _computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
> CIF _computing_publication_material
> CIF ;
> CIF SHELXL-97 (Sheldrick, 1997), Nardelli( 1983, 1995)
> CIF ;
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SIR92 (Altomare et al., 1994)'
> CIF _diffrn_ambient_temperature 293(2)
> CIF _diffrn_measured_fraction_theta_full 0.999
> CIF _diffrn_measured_fraction_theta_max 0.999
> CIF _diffrn_measurement_device_type 'Enraf-Nonius CAD4'
> CIF _diffrn_measurement_method \w/2\q
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'fine-focus sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71073
> CIF _diffrn_reflns_av_R_equivalents 0.009
> CIF _diffrn_reflns_av_sigmaI/netI 0.0150
> CIF _diffrn_reflns_limit_h_max 13
> CIF _diffrn_reflns_limit_h_min 0
> CIF _diffrn_reflns_limit_k_max 15
> CIF _diffrn_reflns_limit_k_min -13
> CIF _diffrn_reflns_limit_l_max 11
> CIF _diffrn_reflns_limit_l_min -12
> CIF _diffrn_reflns_number 4782
> CIF _diffrn_reflns_theta_full 27.97
> CIF _diffrn_reflns_theta_max 27.97
> CIF _diffrn_reflns_theta_min 2.27
> CIF _diffrn_standards_decay_% 0
> CIF _diffrn_standards_interval_time 120
> CIF _diffrn_standards_number 3
> CIF _exptl_absorpt_coefficient_mu 0.118
> CIF _exptl_absorpt_correction_type none
> CIF _exptl_crystal_colour colourless
> CIF _exptl_crystal_density_diffrn 1.485
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description prismatic
> CIF _exptl_crystal_F_000 440
> CIF _exptl_crystal_size_max 0.55
> CIF _exptl_crystal_size_mid 0.45
> CIF _exptl_crystal_size_min 0.20
> CIF _refine_diff_density_max 0.256
> CIF _refine_diff_density_min -0.244
> CIF _refine_diff_density_rms 0.060
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.043
> CIF _refine_ls_hydrogen_treatment refall
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 351
> CIF _refine_ls_number_reflns 4524
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.043
> CIF _refine_ls_R_factor_all 0.0478
> CIF _refine_ls_R_factor_gt 0.0402
> CIF _refine_ls_shift/su_max 0.025
> CIF _refine_ls_shift/su_mean 0.002
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.1839P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1119
> CIF _refine_ls_wR_factor_ref 0.1160
> CIF _reflns_number_gt 3840
> CIF _reflns_number_total 4524
> CIF _reflns_threshold_expression I>2sigma(I)
> CIF _cod_data_source_file b008262g-missing-closing-quote.cif
> CIF _cod_data_source_block (6)
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, -y, -z'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF O11 O 0.11819(11) -0.39409(9) 0.10553(11) 0.0429(2) Uani 1 1 d
> CIF O21 O 0.30223(10) -0.08601(8) 0.47127(10) 0.0359(2) Uani 1 1 d
> CIF O31 O 0.36601(14) -0.45324(10) 0.59570(13) 0.0550(3) Uani 1 1 d
> CIF N11 N 0.23580(13) -0.42005(9) 0.35316(13) 0.0381(2) Uani 1 1 d
> CIF N21 N 0.33669(11) -0.27079(9) 0.53322(12) 0.0330(2) Uani 1 1 d
> CIF C11 C 0.17839(13) -0.34681(10) 0.23919(14) 0.0314(2) Uani 1 1 d
> CIF C21 C 0.19051(12) -0.22561(10) 0.28425(13) 0.0281(2) Uani 1 1 d
> CIF C31 C 0.27535(12) -0.18787(10) 0.43004(13) 0.0276(2) Uani 1 1 d
> CIF C41 C 0.31603(14) -0.38587(11) 0.49962(15) 0.0368(3) Uani 1 1 d
> CIF C51 C 0.2051(3) -0.53918(16) 0.3153(3) 0.0635(5) Uani 1 1 d
> CIF C61 C 0.4173(2) -0.22838(18) 0.68921(18) 0.0507(4) Uani 1 1 d
> CIF O12 O 0.29101(14) -0.22898(10) 0.01730(14) 0.0558(3) Uani 1 1 d
> CIF O22 O -0.07136(12) 0.01175(10) 0.30389(15) 0.0531(3) Uani 1 1 d
> CIF O32 O 0.23611(12) 0.17875(9) 0.25236(13) 0.0494(3) Uani 1 1 d
> CIF O42 O 0.00346(11) -0.16731(10) 0.05019(11) 0.0423(2) Uani 1 1 d
> CIF N12 N 0.26747(11) -0.02664(9) 0.13845(11) 0.0316(2) Uani 1 1 d
> CIF N22 N 0.07518(12) 0.09797(9) 0.27009(12) 0.0335(2) Uani 1 1 d
> CIF C12 C 0.23242(14) -0.13481(11) 0.10217(14) 0.0329(2) Uani 1 1 d
> CIF C22 C 0.11662(13) -0.13403(10) 0.17356(13) 0.0295(2) Uani 1 1 d
> CIF C32 C 0.03271(13) -0.00254(11) 0.25705(14) 0.0331(2) Uani 1 1 d
> CIF C42 C 0.19518(13) 0.08904(11) 0.22294(14) 0.0323(2) Uani 1 1 d
> CIF C52 C 0.37899(18) -0.02716(16) 0.07079(19) 0.0455(3) Uani 1 1 d
> CIF C62 C -0.0105(2) 0.22397(13) 0.3439(2) 0.0502(4) Uani 1 1 d
> CIF N1 N 0.28495(14) 0.14202(11) 0.66424(14) 0.0445(3) Uani 1 1 d
> CIF N2 N 0.30622(19) 0.49675(12) 0.8685(2) 0.0590(4) Uani 1 1 d
> CIF C1 C 0.30072(15) 0.38055(11) 0.80346(15) 0.0366(3) Uani 1 1 d
> CIF C2 C 0.37953(16) 0.30182(13) 0.69009(17) 0.0414(3) Uani 1 1 d
> CIF C3 C 0.36927(17) 0.18525(13) 0.62433(16) 0.0440(3) Uani 1 1 d
> CIF C4 C 0.20991(17) 0.21349(14) 0.77291(18) 0.0461(3) Uani 1 1 d
> CIF C5 C 0.21605(16) 0.33085(13) 0.84423(17) 0.0426(3) Uani 1 1 d
> CIF H511 H 0.099(4) -0.523(3) 0.269(4) 0.122(11) Uiso 1 1 d
> CIF H521 H 0.257(3) -0.583(3) 0.392(3) 0.108(9) Uiso 1 1 d
> CIF H531 H 0.234(4) -0.592(4) 0.217(4) 0.136(12) Uiso 1 1 d
> CIF H611 H 0.501(3) -0.213(2) 0.684(3) 0.088(7) Uiso 1 1 d
> CIF H621 H 0.449(3) -0.287(3) 0.747(3) 0.106(9) Uiso 1 1 d
> CIF H631 H 0.350(3) -0.155(3) 0.738(3) 0.109(9) Uiso 1 1 d
> CIF H42 H 0.032(2) -0.249(2) 0.041(2) 0.056(5) Uiso 1 1 d
> CIF H512 H 0.447(2) -0.116(2) 0.043(3) 0.074(6) Uiso 1 1 d
> CIF H522 H 0.447(3) 0.010(3) 0.146(3) 0.101(8) Uiso 1 1 d
> CIF H532 H 0.336(3) 0.004(2) -0.017(3) 0.083(7) Uiso 1 1 d
> CIF H612 H -0.103(3) 0.250(2) 0.279(3) 0.080(7) Uiso 1 1 d
> CIF H622 H -0.022(3) 0.213(3) 0.440(3) 0.099(8) Uiso 1 1 d
> CIF H632 H 0.039(3) 0.278(3) 0.375(3) 0.098(8) Uiso 1 1 d
> CIF H1 H 0.280(2) 0.064(2) 0.612(3) 0.070(6) Uiso 1 1 d
> CIF H21 H 0.254(3) 0.542(2) 0.941(3) 0.076(6) Uiso 1 1 d
> CIF H22 H 0.359(3) 0.526(2) 0.833(3) 0.084(7) Uiso 1 1 d
> CIF H2 H 0.442(2) 0.3299(17) 0.661(2) 0.051(4) Uiso 1 1 d
> CIF H3 H 0.426(2) 0.128(2) 0.549(2) 0.065(5) Uiso 1 1 d
> CIF H4 H 0.152(2) 0.1782(18) 0.790(2) 0.054(5) Uiso 1 1 d
> CIF H5 H 0.158(2) 0.3783(19) 0.916(2) 0.062(5) Uiso 1 1 d
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF O11 0.0564(6) 0.0304(4) 0.0422(5) -0.0053(4) 0.0130(4) -0.0231(4)
> CIF O21 0.0468(5) 0.0281(4) 0.0365(4) 0.0001(3) 0.0102(4) -0.0207(4)
> CIF O31 0.0711(7) 0.0432(6) 0.0578(6) 0.0255(5) 0.0176(5) -0.0135(5)
> CIF N11 0.0490(6) 0.0210(4) 0.0488(6) 0.0058(4) 0.0169(5) -0.0130(4)
> CIF N21 0.0372(5) 0.0298(5) 0.0333(5) 0.0068(4) 0.0100(4) -0.0108(4)
> CIF C11 0.0362(6) 0.0229(5) 0.0378(6) 0.0002(4) 0.0156(5) -0.0114(4)
> CIF C21 0.0341(5) 0.0221(5) 0.0314(5) 0.0030(4) 0.0113(4) -0.0116(4)
> CIF C31 0.0309(5) 0.0226(5) 0.0321(5) 0.0022(4) 0.0137(4) -0.0091(4)
> CIF C41 0.0412(6) 0.0284(6) 0.0444(7) 0.0111(5) 0.0182(5) -0.0060(5)
> CIF C51 0.0848(13) 0.0304(7) 0.0823(13) 0.0147(8) 0.0139(11) -0.0287(8)
> CIF C61 0.0533(9) 0.0596(9) 0.0379(7) 0.0139(7) 0.0002(6) -0.0233(8)
> CIF O12 0.0811(8) 0.0357(5) 0.0643(7) -0.0090(5) 0.0485(6) -0.0217(5)
> CIF O22 0.0507(6) 0.0395(5) 0.0816(8) 0.0097(5) 0.0397(6) -0.0100(4)
> CIF O32 0.0583(6) 0.0373(5) 0.0600(6) -0.0007(4) 0.0148(5) -0.0306(5)
> CIF O42 0.0464(5) 0.0418(5) 0.0387(5) 0.0107(4) -0.0020(4) -0.0228(4)
> CIF N12 0.0359(5) 0.0310(5) 0.0340(5) 0.0057(4) 0.0121(4) -0.0149(4)
> CIF N22 0.0386(5) 0.0217(4) 0.0399(5) 0.0043(4) 0.0142(4) -0.0074(4)
> CIF C12 0.0422(6) 0.0281(5) 0.0328(6) 0.0040(4) 0.0145(5) -0.0131(5)
> CIF C22 0.0349(5) 0.0247(5) 0.0320(5) 0.0039(4) 0.0095(4) -0.0132(4)
> CIF C32 0.0347(6) 0.0272(5) 0.0399(6) 0.0085(4) 0.0131(5) -0.0082(4)
> CIF C42 0.0368(6) 0.0287(5) 0.0326(5) 0.0054(4) 0.0056(4) -0.0149(4)
> CIF C52 0.0485(8) 0.0549(9) 0.0473(8) 0.0088(7) 0.0205(6) -0.0253(7)
> CIF C62 0.0520(9) 0.0263(6) 0.0647(10) -0.0008(6) 0.0238(8) -0.0049(6)
> CIF N1 0.0534(7) 0.0272(5) 0.0455(6) 0.0003(4) 0.0047(5) -0.0173(5)
> CIF N2 0.0781(10) 0.0319(6) 0.0725(9) -0.0083(6) 0.0333(8) -0.0252(6)
> CIF C1 0.0428(6) 0.0267(5) 0.0402(6) 0.0021(5) 0.0131(5) -0.0124(5)
> CIF C2 0.0479(7) 0.0343(6) 0.0480(7) 0.0082(5) 0.0228(6) -0.0106(5)
> CIF C3 0.0543(8) 0.0336(6) 0.0368(6) 0.0018(5) 0.0169(6) -0.0066(6)
> CIF C4 0.0454(7) 0.0423(7) 0.0584(9) 0.0102(6) 0.0130(6) -0.0221(6)
> CIF C5 0.0463(7) 0.0390(7) 0.0472(7) -0.0002(5) 0.0229(6) -0.0160(6)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C41 N11 C11 123.99(10)
> CIF C41 N11 C51 117.88(13)
> CIF C11 N11 C51 118.11(13)
> CIF C41 N21 C31 123.62(10)
> CIF C41 N21 C61 118.30(11)
> CIF C31 N21 C61 117.90(11)
> CIF O11 C11 N11 117.60(10)
> CIF O11 C11 C21 125.35(11)
> CIF N11 C11 C21 117.04(10)
> CIF C31 C21 C11 120.82(10)
> CIF C31 C21 C22 118.38(9)
> CIF C11 C21 C22 120.75(10)
> CIF O21 C31 C21 123.69(10)
> CIF O21 C31 N21 118.63(10)
> CIF C21 C31 N21 117.66(10)
> CIF O31 C41 N11 122.10(12)
> CIF O31 C41 N21 121.62(13)
> CIF N11 C41 N21 116.28(10)
> CIF N11 C51 H511 109.1(19)
> CIF N11 C51 H521 110.5(18)
> CIF H511 C51 H521 123(3)
> CIF N11 C51 H531 110(2)
> CIF H511 C51 H531 93(3)
> CIF H521 C51 H531 109(3)
> CIF N21 C61 H611 109.2(15)
> CIF N21 C61 H621 110.8(19)
> CIF H611 C61 H621 110(2)
> CIF N21 C61 H631 108.7(18)
> CIF H611 C61 H631 112(2)
> CIF H621 C61 H631 106(3)
> CIF C22 O42 H42 103.0(12)
> CIF C12 N12 C42 125.16(10)
> CIF C12 N12 C52 118.17(11)
> CIF C42 N12 C52 116.36(10)
> CIF C32 N22 C42 124.79(10)
> CIF C32 N22 C62 117.64(11)
> CIF C42 N22 C62 117.55(11)
> CIF O12 C12 N12 121.78(11)
> CIF O12 C12 C22 120.24(11)
> CIF N12 C12 C22 117.98(10)
> CIF O42 C22 C21 112.48(9)
> CIF O42 C22 C12 106.95(9)
> CIF C21 C22 C12 109.61(9)
> CIF O42 C22 C32 103.56(10)
> CIF C21 C22 C32 109.55(9)
> CIF C12 C22 C32 114.61(9)
> CIF O22 C32 N22 121.26(11)
> CIF O22 C32 C22 120.35(11)
> CIF N22 C32 C22 118.33(10)
> CIF O32 C42 N22 121.40(12)
> CIF O32 C42 N12 120.51(12)
> CIF N22 C42 N12 118.09(10)
> CIF N12 C52 H512 110.2(13)
> CIF N12 C52 H522 110.8(16)
> CIF H512 C52 H522 101(2)
> CIF N12 C52 H532 111.6(16)
> CIF H512 C52 H532 107(2)
> CIF H522 C52 H532 116(2)
> CIF N22 C62 H612 108.3(15)
> CIF N22 C62 H622 106.5(15)
> CIF H612 C62 H622 109(2)
> CIF N22 C62 H632 111.9(18)
> CIF H612 C62 H632 115(2)
> CIF H622 C62 H632 105(2)
> CIF C4 N1 C3 120.57(12)
> CIF C4 N1 H1 122.8(14)
> CIF C3 N1 H1 116.6(14)
> CIF C1 N2 H21 117.1(15)
> CIF C1 N2 H22 117.7(15)
> CIF H21 N2 H22 125(2)
> CIF N2 C1 C5 121.55(13)
> CIF N2 C1 C2 121.34(13)
> CIF C5 C1 C2 117.11(12)
> CIF C3 C2 C1 119.81(13)
> CIF C3 C2 H2 119.7(11)
> CIF C1 C2 H2 120.5(11)
> CIF N1 C3 C2 121.34(12)
> CIF N1 C3 H3 117.4(12)
> CIF C2 C3 H3 121.2(12)
> CIF N1 C4 C5 121.17(13)
> CIF N1 C4 H4 114.8(12)
> CIF C5 C4 H4 123.9(12)
> CIF C4 C5 C1 119.98(13)
> CIF C4 C5 H5 117.9(12)
> CIF C1 C5 H5 122.0(12)
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF O11 C11 1.2586(15)
> CIF O21 C31 1.2514(13)
> CIF O31 C41 1.2232(16)
> CIF N11 C41 1.3715(18)
> CIF N11 C11 1.3985(16)
> CIF N11 C51 1.4682(17)
> CIF N21 C41 1.3767(16)
> CIF N21 C31 1.3962(15)
> CIF N21 C61 1.4601(18)
> CIF C11 C21 1.4002(15)
> CIF C21 C31 1.3959(16)
> CIF C21 C22 1.5162(15)
> CIF C51 H511 0.97(3)
> CIF C51 H521 0.90(3)
> CIF C51 H531 1.00(4)
> CIF C61 H611 0.96(3)
> CIF C61 H621 0.89(3)
> CIF C61 H631 0.95(3)
> CIF O12 C12 1.2078(16)
> CIF O22 C32 1.2047(15)
> CIF O32 C42 1.2070(15)
> CIF O42 C22 1.4123(14)
> CIF O42 H42 0.87(2)
> CIF N12 C12 1.3697(15)
> CIF N12 C42 1.3925(16)
> CIF N12 C52 1.4650(16)
> CIF N22 C32 1.3712(15)
> CIF N22 C42 1.3813(16)
> CIF N22 C62 1.4708(16)
> CIF C12 C22 1.5273(16)
> CIF C22 C32 1.5392(16)
> CIF C52 H512 1.00(2)
> CIF C52 H522 0.95(3)
> CIF C52 H532 0.90(2)
> CIF C62 H612 0.91(3)
> CIF C62 H622 1.00(3)
> CIF C62 H632 0.89(3)
> CIF N1 C4 1.342(2)
> CIF N1 C3 1.343(2)
> CIF N1 H1 0.91(2)
> CIF N2 C1 1.3304(17)
> CIF N2 H21 0.90(2)
> CIF N2 H22 0.93(3)
> CIF C1 C5 1.4069(19)
> CIF C1 C2 1.4122(18)
> CIF C2 C3 1.350(2)
> CIF C2 H2 0.961(18)
> CIF C3 H3 0.98(2)
> CIF C4 C5 1.353(2)
> CIF C4 H4 0.920(19)
> CIF C5 H5 0.94(2)
tests/cases/cod_predeposition_check_019.opt: FAILED:
1,22c1,2007
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(3): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(8) data_compound_2: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_2: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(761) data_compound_3: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_3: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(1704) data_compound_7: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_7: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif: NOTE, 7 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_2: WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_2: WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_2: WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_2: WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_3: WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_3: WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_3: WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_3: WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_7: WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_7: WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_7: WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_7: WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif: NOTE, 12 WARNING(s) encountered.
< scripts/cod_predeposition_check: cif_cod_check encountered 12 warning(s).
---
> scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(3): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(8) data_compound_2: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(751) data_compound_2: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(761) data_compound_3: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(1695) data_compound_3: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(1704) data_compound_7: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif(2203) data_compound_7: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_2: WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_3: WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/om400620h_si_001.cif data_compound_7: WARNING, data item '_publ_section_title' is absent.
> CIF data_compound_2
> CIF _chemical_formula_sum 'C41 H52 Al O P'
> CIF _chemical_formula_weight 618.78
> CIF _chemical_name_systematic
> CIF ;
> CIF ?
> CIF ;
> CIF _space_group_IT_number 19
> CIF _space_group_name_Hall 'P 2ac 2ab'
> CIF _space_group_name_H-M_alt 'P 21 21 21'
> CIF _symmetry_cell_setting orthorhombic
> CIF _symmetry_space_group_name_H-M 'P 21 21 21'
> CIF _atom_sites_solution_hydrogens geom
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 90.00
> CIF _cell_angle_beta 90.00
> CIF _cell_angle_gamma 90.00
> CIF _cell_formula_units_Z 4
> CIF _cell_length_a 8.7589(4)
> CIF _cell_length_b 18.6819(9)
> CIF _cell_length_c 22.0981(10)
> CIF _cell_measurement_reflns_used 5998
> CIF _cell_measurement_temperature 153(2)
> CIF _cell_measurement_theta_max colourless
> CIF _cell_measurement_theta_min 3.10
> CIF _cell_volume 3616.0(3)
> CIF _computing_cell_refinement 'Bruker SAINT+'
> CIF _computing_data_collection 'Bruker SMART'
> CIF _computing_data_reduction 'Bruker SHELXTL'
> CIF _computing_molecular_graphics 'Bruker SHELXTL'
> CIF _computing_publication_material 'Bruker SHELXTL'
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
> CIF _diffrn_ambient_temperature 153(2)
> CIF _diffrn_measured_fraction_theta_full 0.977
> CIF _diffrn_measured_fraction_theta_max 0.977
> CIF _diffrn_measurement_device_type 'CCD area detector'
> CIF _diffrn_measurement_method 'omega scans'
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'rotating anode'
> CIF _diffrn_radiation_type CuK\a
> CIF _diffrn_radiation_wavelength 1.54178
> CIF _diffrn_reflns_av_R_equivalents 0.0591
> CIF _diffrn_reflns_av_sigmaI/netI 0.0598
> CIF _diffrn_reflns_limit_h_max 8
> CIF _diffrn_reflns_limit_h_min -10
> CIF _diffrn_reflns_limit_k_max 21
> CIF _diffrn_reflns_limit_k_min -22
> CIF _diffrn_reflns_limit_l_max 23
> CIF _diffrn_reflns_limit_l_min -27
> CIF _diffrn_reflns_number 21416
> CIF _diffrn_reflns_theta_full 72.39
> CIF _diffrn_reflns_theta_max 72.39
> CIF _diffrn_reflns_theta_min 3.10
> CIF _exptl_absorpt_coefficient_mu 1.120
> CIF _exptl_absorpt_correction_T_max 0.9461
> CIF _exptl_absorpt_correction_T_min 0.7749
> CIF _exptl_absorpt_correction_type empirical
> CIF _exptl_absorpt_process_details SADABS
> CIF _exptl_crystal_colour colourless
> CIF _exptl_crystal_density_diffrn 1.137
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description rod
> CIF _exptl_crystal_F_000 1336
> CIF _exptl_crystal_size_max 0.24
> CIF _exptl_crystal_size_mid 0.06
> CIF _exptl_crystal_size_min 0.05
> CIF _refine_diff_density_max 0.474
> CIF _refine_diff_density_min -0.296
> CIF _refine_diff_density_rms
> CIF '0.054 ==================================================================================================== 3'
> CIF _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
> CIF _refine_ls_abs_structure_Flack 0.00(2)
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.037
> CIF _refine_ls_hydrogen_treatment constr.
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 409
> CIF _refine_ls_number_reflns 6882
> CIF _refine_ls_number_restraints 0
> CIF _refine_ls_restrained_S_all 1.037
> CIF _refine_ls_R_factor_all 0.0521
> CIF _refine_ls_R_factor_gt 0.0467
> CIF _refine_ls_shift/su_max 0.000
> CIF _refine_ls_shift/su_mean 0.000
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+0.0939P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1184
> CIF _refine_ls_wR_factor_ref 0.1218
> CIF _reflns_number_gt 6288
> CIF _reflns_number_total 6882
> CIF _reflns_threshold_expression >2sigma(I)
> CIF _cod_data_source_file om400620h_si_001.cif
> CIF _cod_data_source_block compound_2
> CIF _cod_original_sg_symbol_H-M P212121
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x+1/2, -y, z+1/2'
> CIF '-x, y+1/2, -z+1/2'
> CIF 'x+1/2, -y+1/2, -z'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF _atom_site_refinement_flags
> CIF C1 C 0.7430(2) 0.37046(12) 0.83142(10) 0.0222(4) Uani 1 1 d .
> CIF C2 C 0.6926(3) 0.31921(13) 0.86985(11) 0.0255(5) Uani 1 1 d .
> CIF H2 H 0.7244 0.2709 0.8619 0.031 Uiso 1 1 calc R
> CIF C31 C 0.5943(3) 0.33079(13) 0.92238(11) 0.0269(5) Uani 1 1 d .
> CIF C32 C 0.5751(3) 0.27650(15) 0.96562(12) 0.0335(6) Uani 1 1 d .
> CIF H32 H 0.6273 0.2317 0.9608 0.040 Uiso 1 1 calc R
> CIF C33 C 0.4811(3) 0.28735(17) 1.01529(13) 0.0429(7) Uani 1 1 d .
> CIF H33 H 0.4694 0.2500 1.0448 0.051 Uiso 1 1 calc R
> CIF C34 C 0.4042(3) 0.35137(18) 1.02280(12) 0.0420(7) Uani 1 1 d .
> CIF H34 H 0.3406 0.3589 1.0576 0.050 Uiso 1 1 calc R
> CIF C35 C 0.4198(3) 0.40448(16) 0.97963(13) 0.0370(6) Uani 1 1 d .
> CIF H35 H 0.3644 0.4485 0.9840 0.044 Uiso 1 1 calc R
> CIF C36 C 0.5138(3) 0.39481(13) 0.93059(12) 0.0308(5) Uani 1 1 d .
> CIF H36 H 0.5245 0.4326 0.9014 0.037 Uiso 1 1 calc R
> CIF Al1 Al 0.77448(7) 0.48002(4) 0.84561(3) 0.02305(16) Uani 1 1 d .
> CIF C4 C 0.6092(3) 0.55047(13) 0.82041(13) 0.0325(6) Uani 1 1 d .
> CIF C41 C 0.6918(3) 0.62290(15) 0.81900(16) 0.0439(7) Uani 1 1 d .
> CIF H41A H 0.7817 0.6191 0.7944 0.053 Uiso 1 1 calc R
> CIF H41B H 0.7203 0.6363 0.8594 0.053 Uiso 1 1 calc R
> CIF H41C H 0.6251 0.6586 0.8024 0.053 Uiso 1 1 calc R
> CIF C42 C 0.5548(4) 0.53606(17) 0.75617(16) 0.0529(9) Uani 1 1 d .
> CIF H42A H 0.4997 0.4917 0.7551 0.063 Uiso 1 1 calc R
> CIF H42B H 0.6413 0.5331 0.7296 0.063 Uiso 1 1 calc R
> CIF H42C H 0.4892 0.5743 0.7433 0.063 Uiso 1 1 calc R
> CIF C43 C 0.4665(3) 0.55923(17) 0.86029(18) 0.0515(8) Uani 1 1 d .
> CIF H43A H 0.4096 0.6003 0.8472 0.062 Uiso 1 1 calc R
> CIF H43B H 0.4969 0.5656 0.9017 0.062 Uiso 1 1 calc R
> CIF H43C H 0.4038 0.5173 0.8569 0.062 Uiso 1 1 calc R
> CIF C5 C 0.8828(3) 0.50088(15) 0.92529(12) 0.0342(6) Uani 1 1 d .
> CIF C51 C 0.7829(4) 0.53907(19) 0.97198(14) 0.0505(8) Uani 1 1 d .
> CIF H51A H 0.6983 0.5089 0.9826 0.061 Uiso 1 1 calc R
> CIF H51B H 0.7455 0.5831 0.9551 0.061 Uiso 1 1 calc R
> CIF H51C H 0.8423 0.5492 1.0075 0.061 Uiso 1 1 calc R
> CIF C52 C 0.9457(3) 0.43337(17) 0.95507(13) 0.0422(7) Uani 1 1 d .
> CIF H52A H 1.0122 0.4091 0.9273 0.051 Uiso 1 1 calc R
> CIF H52B H 0.8627 0.4023 0.9659 0.051 Uiso 1 1 calc R
> CIF H52C H 1.0017 0.4462 0.9908 0.051 Uiso 1 1 calc R
> CIF C53 C 1.0195(3) 0.55034(17) 0.91059(14) 0.0444(7) Uani 1 1 d .
> CIF H53A H 1.0742 0.5610 0.9471 0.053 Uiso 1 1 calc R
> CIF H53B H 0.9828 0.5940 0.8929 0.053 Uiso 1 1 calc R
> CIF H53C H 1.0864 0.5267 0.8826 0.053 Uiso 1 1 calc R
> CIF P1 P 0.86270(6) 0.34196(3) 0.76918(2) 0.01999(13) Uani 1 1 d .
> CIF C61 C 0.9975(3) 0.27677(12) 0.80063(10) 0.0221(4) Uani 1 1 d .
> CIF C62 C 0.9562(3) 0.20328(12) 0.80281(11) 0.0257(5) Uani 1 1 d .
> CIF C63 C 1.0555(3) 0.15592(14) 0.83099(11) 0.0308(5) Uani 1 1 d .
> CIF H63 H 1.0292 0.1060 0.8319 0.037 Uiso 1 1 calc R
> CIF C64 C 1.1910(3) 0.17736(14) 0.85786(12) 0.0329(6) Uani 1 1 d .
> CIF C65 C 1.2284(3) 0.24974(14) 0.85491(11) 0.0307(5) Uani 1 1 d .
> CIF H65 H 1.3221 0.2658 0.8729 0.037 Uiso 1 1 calc R
> CIF C66 C 1.1349(3) 0.29915(12) 0.82682(10) 0.0247(5) Uani 1 1 d .
> CIF C621 C 0.8106(3) 0.17108(13) 0.77708(13) 0.0332(6) Uani 1 1 d .
> CIF H62A H 0.8263 0.1589 0.7353 0.040 Uiso 1 1 calc R
> CIF H62B H 0.7291 0.2052 0.7803 0.040 Uiso 1 1 calc R
> CIF H62C H 0.7846 0.1287 0.7994 0.040 Uiso 1 1 calc R
> CIF C641 C 1.2908(4) 0.12513(18) 0.89101(15) 0.0510(8) Uani 1 1 d .
> CIF H64A H 1.3948 0.1313 0.8784 0.061 Uiso 1 1 calc R
> CIF H64B H 1.2583 0.0772 0.8821 0.061 Uiso 1 1 calc R
> CIF H64C H 1.2830 0.1335 0.9338 0.061 Uiso 1 1 calc R
> CIF C661 C 1.1876(3) 0.37598(14) 0.82481(13) 0.0319(6) Uani 1 1 d .
> CIF H66A H 1.2502 0.3858 0.8595 0.038 Uiso 1 1 calc R
> CIF H66B H 1.1005 0.4071 0.8251 0.038 Uiso 1 1 calc R
> CIF H66C H 1.2457 0.3839 0.7886 0.038 Uiso 1 1 calc R
> CIF C71 C 0.7822(3) 0.30262(12) 0.70069(11) 0.0246(5) Uani 1 1 d .
> CIF C72 C 0.8866(3) 0.27559(12) 0.65765(11) 0.0277(5) Uani 1 1 d .
> CIF C73 C 0.8316(3) 0.24962(14) 0.60325(12) 0.0364(6) Uani 1 1 d .
> CIF H73 H 0.9026 0.2298 0.5747 0.044 Uiso 1 1 calc R
> CIF C74 C 0.6777(4) 0.25112(16) 0.58825(13) 0.0426(7) Uani 1 1 d .
> CIF C75 C 0.5774(3) 0.27883(16) 0.63052(13) 0.0392(6) Uani 1 1 d .
> CIF H75 H 0.4708 0.2809 0.6207 0.047 Uiso 1 1 calc R
> CIF C76 C 0.6254(3) 0.30394(13) 0.68699(11) 0.0282(5) Uani 1 1 d .
> CIF C721 C 1.0588(3) 0.27230(14) 0.66634(12) 0.0315(5) Uani 1 1 d .
> CIF H72A H 1.0851 0.2293 0.6877 0.038 Uiso 1 1 calc R
> CIF H72B H 1.0919 0.3131 0.6893 0.038 Uiso 1 1 calc R
> CIF H72C H 1.1082 0.2724 0.6276 0.038 Uiso 1 1 calc R
> CIF C741 C 0.6242(5) 0.2242(3) 0.52760(16) 0.0750(12) Uani 1 1 d .
> CIF H74A H 0.5187 0.2105 0.5303 0.090 Uiso 1 1 calc R
> CIF H74B H 0.6843 0.1835 0.5159 0.090 Uiso 1 1 calc R
> CIF H74C H 0.6354 0.2614 0.4980 0.090 Uiso 1 1 calc R
> CIF C761 C 0.5038(3) 0.32811(14) 0.72997(13) 0.0367(6) Uani 1 1 d .
> CIF H76A H 0.4115 0.3375 0.7080 0.044 Uiso 1 1 calc R
> CIF H76B H 0.5365 0.3710 0.7501 0.044 Uiso 1 1 calc R
> CIF H76C H 0.4854 0.2913 0.7594 0.044 Uiso 1 1 calc R
> CIF O1 O 0.91961(18) 0.48384(8) 0.78701(7) 0.0261(3) Uani 1 1 d .
> CIF C8 C 0.8997(3) 0.43791(11) 0.73930(10) 0.0231(5) Uani 1 1 d .
> CIF H1 H 0.8028 0.4519 0.7228 0.028 Uiso 1 1 calc R
> CIF C81 C 1.0084(3) 0.44842(12) 0.68728(10) 0.0252(5) Uani 1 1 d .
> CIF C82 C 0.9606(3) 0.43481(13) 0.62864(12) 0.0291(5) Uani 1 1 d .
> CIF H82 H 0.8567 0.4208 0.6214 0.035 Uiso 1 1 calc R
> CIF C83 C 1.0601(3) 0.44113(15) 0.58038(12) 0.0354(6) Uani 1 1 d .
> CIF H83 H 1.0256 0.4309 0.5401 0.042 Uiso 1 1 calc R
> CIF C84 C 1.2102(3) 0.46229(15) 0.59025(12) 0.0378(6) Uani 1 1 d .
> CIF H84 H 1.2807 0.4650 0.5570 0.045 Uiso 1 1 calc R
> CIF C85 C 1.2574(3) 0.47943(14) 0.64797(12) 0.0349(6) Uani 1 1 d .
> CIF H85 H 1.3601 0.4955 0.6547 0.042 Uiso 1 1 calc R
> CIF C86 C 1.1571(3) 0.47354(12) 0.69667(11) 0.0278(5) Uani 1 1 d .
> CIF H86 H 1.1900 0.4867 0.7366 0.033 Uiso 1 1 calc R
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF C1 0.0197(10) 0.0200(12) 0.0269(11) -0.0024(8) 0.0027(8) -0.0006(8)
> CIF C2 0.0254(11) 0.0179(12) 0.0332(13) -0.0010(9) 0.0003(9) -0.0008(8)
> CIF C31 0.0243(11) 0.0266(13) 0.0298(12) 0.0013(9) -0.0012(8) -0.0066(9)
> CIF C32 0.0284(12) 0.0333(15) 0.0388(14) 0.0083(10) 0.0002(10) -0.0036(10)
> CIF C33 0.0346(14) 0.0528(19) 0.0411(15) 0.0140(13) 0.0022(11) -0.0108(12)
> CIF C34 0.0392(14) 0.0564(19) 0.0304(14) -0.0053(12) 0.0100(11) -0.0114(13)
> CIF C35 0.0339(13) 0.0365(16) 0.0407(15) -0.0101(11) 0.0078(11) -0.0073(11)
> CIF C36 0.0275(12) 0.0258(13) 0.0391(14) -0.0008(10) 0.0046(10) -0.0058(10)
> CIF Al1 0.0212(3) 0.0177(3) 0.0303(4) -0.0051(3) 0.0031(2) -0.0024(2)
> CIF C4 0.0293(12) 0.0167(12) 0.0516(16) -0.0038(10) 0.0019(10) 0.0023(9)
> CIF C41 0.0423(15) 0.0190(14) 0.070(2) -0.0039(12) 0.0118(13) -0.0003(11)
> CIF C42 0.0571(19) 0.0296(17) 0.072(2) -0.0012(14) -0.0220(16) 0.0167(13)
> CIF C43 0.0331(14) 0.0331(17) 0.088(2) 0.0127(15) 0.0147(15) 0.0078(12)
> CIF C5 0.0303(12) 0.0365(15) 0.0356(14) -0.0102(10) 0.0029(10) -0.0108(10)
> CIF C51 0.0472(17) 0.060(2) 0.0442(17) -0.0232(15) 0.0073(13) -0.0143(15)
> CIF C52 0.0374(14) 0.060(2) 0.0292(14) -0.0007(12) -0.0046(11) -0.0118(13)
> CIF C53 0.0369(14) 0.0463(17) 0.0500(17) -0.0107(13) -0.0039(12) -0.0187(13)
> CIF P1 0.0198(2) 0.0138(3) 0.0264(3) -0.0004(2) 0.0012(2) 0.00039(19)
> CIF C61 0.0243(11) 0.0176(11) 0.0244(11) 0.0022(8) -0.0007(9) 0.0020(8)
> CIF C62 0.0323(12) 0.0180(12) 0.0267(12) -0.0003(9) 0.0001(9) -0.0003(9)
> CIF C63 0.0427(14) 0.0179(12) 0.0317(13) 0.0007(9) -0.0028(10) 0.0023(10)
> CIF C64 0.0382(13) 0.0328(15) 0.0278(13) 0.0021(10) -0.0041(10) 0.0090(10)
> CIF C65 0.0277(12) 0.0326(14) 0.0318(13) 0.0009(10) -0.0050(10) 0.0011(10)
> CIF C66 0.0245(11) 0.0222(12) 0.0274(11) -0.0017(8) 0.0021(9) -0.0009(9)
> CIF C621 0.0387(13) 0.0177(13) 0.0433(15) 0.0028(10) -0.0115(11) -0.0051(9)
> CIF C641 0.0603(19) 0.0397(18) 0.0530(19) 0.0064(14) -0.0193(15) 0.0161(15)
> CIF C661 0.0241(11) 0.0262(14) 0.0455(15) 0.0041(10) -0.0036(10) -0.0054(9)
> CIF C71 0.0297(11) 0.0149(11) 0.0293(12) 0.0015(9) -0.0039(9) 0.0006(9)
> CIF C72 0.0359(13) 0.0168(12) 0.0305(12) 0.0033(9) -0.0018(9) 0.0025(9)
> CIF C73 0.0519(17) 0.0267(14) 0.0306(14) -0.0009(10) 0.0053(11) -0.0002(11)
> CIF C74 0.0566(19) 0.0381(17) 0.0330(15) 0.0009(11) -0.0066(12) -0.0125(13)
> CIF C75 0.0363(14) 0.0388(16) 0.0425(15) 0.0069(12) -0.0131(11) -0.0095(11)
> CIF C76 0.0279(12) 0.0181(12) 0.0386(13) 0.0033(9) -0.0076(10) -0.0024(9)
> CIF C721 0.0345(13) 0.0268(13) 0.0330(13) 0.0009(10) 0.0053(10) 0.0124(10)
> CIF C741 0.081(3) 0.095(3) 0.049(2) -0.017(2) -0.0147(19) -0.022(2)
> CIF C761 0.0249(12) 0.0358(15) 0.0495(16) -0.0025(12) -0.0019(11) 0.0002(10)
> CIF O1 0.0296(8) 0.0156(8) 0.0331(9) -0.0041(6) 0.0054(6) -0.0032(6)
> CIF C8 0.0255(11) 0.0143(11) 0.0295(12) -0.0003(8) -0.0003(8) 0.0020(8)
> CIF C81 0.0298(11) 0.0105(10) 0.0353(13) 0.0033(8) 0.0043(9) 0.0042(8)
> CIF C82 0.0320(12) 0.0185(12) 0.0367(14) 0.0066(9) -0.0015(10) 0.0029(9)
> CIF C83 0.0447(15) 0.0306(14) 0.0308(14) 0.0050(10) -0.0017(11) 0.0057(11)
> CIF C84 0.0397(14) 0.0373(16) 0.0363(15) 0.0102(11) 0.0122(11) 0.0085(12)
> CIF C85 0.0307(12) 0.0300(14) 0.0440(16) 0.0073(11) 0.0042(11) -0.0001(10)
> CIF C86 0.0317(12) 0.0206(12) 0.0311(12) 0.0040(9) -0.0007(9) -0.0017(9)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C2 C1 P1 117.22(18)
> CIF C2 C1 Al1 129.93(18)
> CIF P1 C1 Al1 109.01(11)
> CIF C1 C2 C31 125.8(2)
> CIF C1 C2 H2 117.1
> CIF C31 C2 H2 117.1
> CIF C36 C31 C32 118.0(2)
> CIF C36 C31 C2 121.7(2)
> CIF C32 C31 C2 120.3(2)
> CIF C33 C32 C31 120.3(3)
> CIF C33 C32 H32 119.9
> CIF C31 C32 H32 119.9
> CIF C34 C33 C32 120.7(3)
> CIF C34 C33 H33 119.6
> CIF C32 C33 H33 119.6
> CIF C33 C34 C35 119.3(2)
> CIF C33 C34 H34 120.4
> CIF C35 C34 H34 120.4
> CIF C36 C35 C34 120.6(3)
> CIF C36 C35 H35 119.7
> CIF C34 C35 H35 119.7
> CIF C35 C36 C31 121.1(2)
> CIF C35 C36 H36 119.4
> CIF C31 C36 H36 119.4
> CIF O1 Al1 C4 106.11(10)
> CIF O1 Al1 C5 106.42(9)
> CIF C4 Al1 C5 116.37(11)
> CIF O1 Al1 C1 91.38(8)
> CIF C4 Al1 C1 119.92(10)
> CIF C5 Al1 C1 112.25(11)
> CIF C42 C4 C41 106.5(3)
> CIF C42 C4 C43 107.4(3)
> CIF C41 C4 C43 107.5(2)
> CIF C42 C4 Al1 111.33(18)
> CIF C41 C4 Al1 103.92(18)
> CIF C43 C4 Al1 119.4(2)
> CIF C4 C41 H41A 109.5
> CIF C4 C41 H41B 109.5
> CIF H41A C41 H41B 109.5
> CIF C4 C41 H41C 109.5
> CIF H41A C41 H41C 109.5
> CIF H41B C41 H41C 109.5
> CIF C4 C42 H42A 109.5
> CIF C4 C42 H42B 109.5
> CIF H42A C42 H42B 109.5
> CIF C4 C42 H42C 109.5
> CIF H42A C42 H42C 109.5
> CIF H42B C42 H42C 109.5
> CIF C4 C43 H43A 109.5
> CIF C4 C43 H43B 109.5
> CIF H43A C43 H43B 109.5
> CIF C4 C43 H43C 109.5
> CIF H43A C43 H43C 109.5
> CIF H43B C43 H43C 109.5
> CIF C52 C5 C51 107.5(2)
> CIF C52 C5 C53 107.8(2)
> CIF C51 C5 C53 107.8(2)
> CIF C52 C5 Al1 112.50(18)
> CIF C51 C5 Al1 113.94(19)
> CIF C53 C5 Al1 107.05(18)
> CIF C5 C51 H51A 109.5
> CIF C5 C51 H51B 109.5
> CIF H51A C51 H51B 109.5
> CIF C5 C51 H51C 109.5
> CIF H51A C51 H51C 109.5
> CIF H51B C51 H51C 109.5
> CIF C5 C52 H52A 109.5
> CIF C5 C52 H52B 109.5
> CIF H52A C52 H52B 109.5
> CIF C5 C52 H52C 109.5
> CIF H52A C52 H52C 109.5
> CIF H52B C52 H52C 109.5
> CIF C5 C53 H53A 109.5
> CIF C5 C53 H53B 109.5
> CIF H53A C53 H53B 109.5
> CIF C5 C53 H53C 109.5
> CIF H53A C53 H53C 109.5
> CIF H53B C53 H53C 109.5
> CIF C1 P1 C71 121.69(11)
> CIF C1 P1 C61 106.30(10)
> CIF C71 P1 C61 107.20(10)
> CIF C1 P1 C8 94.81(10)
> CIF C71 P1 C8 98.89(10)
> CIF C61 P1 C8 129.50(10)
> CIF C66 C61 C62 119.6(2)
> CIF C66 C61 P1 120.81(17)
> CIF C62 C61 P1 119.40(17)
> CIF C63 C62 C61 118.1(2)
> CIF C63 C62 C621 116.2(2)
> CIF C61 C62 C621 125.7(2)
> CIF C64 C63 C62 123.0(2)
> CIF C64 C63 H63 118.5
> CIF C62 C63 H63 118.5
> CIF C63 C64 C65 117.5(2)
> CIF C63 C64 C641 121.3(3)
> CIF C65 C64 C641 121.1(3)
> CIF C66 C65 C64 122.0(2)
> CIF C66 C65 H65 119.0
> CIF C64 C65 H65 119.0
> CIF C65 C66 C61 119.8(2)
> CIF C65 C66 C661 117.9(2)
> CIF C61 C66 C661 122.4(2)
> CIF C62 C621 H62A 109.5
> CIF C62 C621 H62B 109.5
> CIF H62A C621 H62B 109.5
> CIF C62 C621 H62C 109.5
> CIF H62A C621 H62C 109.5
> CIF H62B C621 H62C 109.5
> CIF C64 C641 H64A 109.5
> CIF C64 C641 H64B 109.5
> CIF H64A C641 H64B 109.5
> CIF C64 C641 H64C 109.5
> CIF H64A C641 H64C 109.5
> CIF H64B C641 H64C 109.5
> CIF C66 C661 H66A 109.5
> CIF C66 C661 H66B 109.5
> CIF H66A C661 H66B 109.5
> CIF C66 C661 H66C 109.5
> CIF H66A C661 H66C 109.5
> CIF H66B C661 H66C 109.5
> CIF C76 C71 C72 119.6(2)
> CIF C76 C71 P1 123.28(19)
> CIF C72 C71 P1 116.91(17)
> CIF C73 C72 C71 119.0(2)
> CIF C73 C72 C721 116.2(2)
> CIF C71 C72 C721 124.8(2)
> CIF C72 C73 C74 122.6(3)
> CIF C72 C73 H73 118.7
> CIF C74 C73 H73 118.7
> CIF C75 C74 C73 117.6(3)
> CIF C75 C74 C741 121.9(3)
> CIF C73 C74 C741 120.5(3)
> CIF C74 C75 C76 122.5(3)
> CIF C74 C75 H75 118.7
> CIF C76 C75 H75 118.7
> CIF C75 C76 C71 118.7(2)
> CIF C75 C76 C761 117.0(2)
> CIF C71 C76 C761 124.3(2)
> CIF C72 C721 H72A 109.5
> CIF C72 C721 H72B 109.5
> CIF H72A C721 H72B 109.5
> CIF C72 C721 H72C 109.5
> CIF H72A C721 H72C 109.5
> CIF H72B C721 H72C 109.5
> CIF C74 C741 H74A 109.5
> CIF C74 C741 H74B 109.5
> CIF H74A C741 H74B 109.5
> CIF C74 C741 H74C 109.5
> CIF H74A C741 H74C 109.5
> CIF H74B C741 H74C 109.5
> CIF C76 C761 H76A 109.5
> CIF C76 C761 H76B 109.5
> CIF H76A C761 H76B 109.5
> CIF C76 C761 H76C 109.5
> CIF H76A C761 H76C 109.5
> CIF H76B C761 H76C 109.5
> CIF C8 O1 Al1 115.78(14)
> CIF O1 C8 C81 115.16(18)
> CIF O1 C8 P1 109.77(15)
> CIF C81 C8 P1 119.13(15)
> CIF O1 C8 H1 103.5
> CIF C81 C8 H1 103.5
> CIF P1 C8 H1 103.5
> CIF C82 C81 C86 118.8(2)
> CIF C82 C81 C8 119.9(2)
> CIF C86 C81 C8 121.3(2)
> CIF C83 C82 C81 121.0(2)
> CIF C83 C82 H82 119.5
> CIF C81 C82 H82 119.5
> CIF C82 C83 C84 120.0(3)
> CIF C82 C83 H83 120.0
> CIF C84 C83 H83 120.0
> CIF C85 C84 C83 119.7(2)
> CIF C85 C84 H84 120.2
> CIF C83 C84 H84 120.2
> CIF C84 C85 C86 120.5(2)
> CIF C84 C85 H85 119.8
> CIF C86 C85 H85 119.8
> CIF C85 C86 C81 119.9(2)
> CIF C85 C86 H86 120.0
> CIF C81 C86 H86 120.0
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF C1 C2 1.354(3)
> CIF C1 P1 1.810(2)
> CIF C1 Al1 2.089(2)
> CIF C2 C31 1.461(3)
> CIF C2 H2 0.9600
> CIF C31 C36 1.400(4)
> CIF C31 C32 1.404(3)
> CIF C32 C33 1.387(4)
> CIF C32 H32 0.9600
> CIF C33 C34 1.383(5)
> CIF C33 H33 0.9600
> CIF C34 C35 1.383(4)
> CIF C34 H34 0.9600
> CIF C35 C36 1.373(3)
> CIF C35 H35 0.9600
> CIF C36 H36 0.9600
> CIF Al1 O1 1.8160(17)
> CIF Al1 C4 2.034(3)
> CIF Al1 C5 2.038(3)
> CIF C4 C42 1.521(4)
> CIF C4 C41 1.535(4)
> CIF C4 C43 1.538(4)
> CIF C41 H41A 0.9599
> CIF C41 H41B 0.9599
> CIF C41 H41C 0.9599
> CIF C42 H42A 0.9599
> CIF C42 H42B 0.9599
> CIF C42 H42C 0.9599
> CIF C43 H43A 0.9599
> CIF C43 H43B 0.9599
> CIF C43 H43C 0.9599
> CIF C5 C52 1.525(4)
> CIF C5 C51 1.529(4)
> CIF C5 C53 1.547(4)
> CIF C51 H51A 0.9599
> CIF C51 H51B 0.9599
> CIF C51 H51C 0.9599
> CIF C52 H52A 0.9599
> CIF C52 H52B 0.9599
> CIF C52 H52C 0.9599
> CIF C53 H53A 0.9599
> CIF C53 H53B 0.9599
> CIF C53 H53C 0.9599
> CIF P1 C71 1.824(2)
> CIF P1 C61 1.833(2)
> CIF P1 C8 1.938(2)
> CIF C61 C66 1.399(3)
> CIF C61 C62 1.421(3)
> CIF C62 C63 1.388(3)
> CIF C62 C621 1.520(3)
> CIF C63 C64 1.386(4)
> CIF C63 H63 0.9600
> CIF C64 C65 1.393(4)
> CIF C64 C641 1.501(4)
> CIF C65 C66 1.381(3)
> CIF C65 H65 0.9600
> CIF C66 C661 1.508(3)
> CIF C621 H62A 0.9599
> CIF C621 H62B 0.9599
> CIF C621 H62C 0.9599
> CIF C641 H64A 0.9599
> CIF C641 H64B 0.9599
> CIF C641 H64C 0.9599
> CIF C661 H66A 0.9599
> CIF C661 H66B 0.9599
> CIF C661 H66C 0.9599
> CIF C71 C76 1.407(3)
> CIF C71 C72 1.413(3)
> CIF C72 C73 1.383(4)
> CIF C72 C721 1.522(3)
> CIF C73 C74 1.389(4)
> CIF C73 H73 0.9600
> CIF C74 C75 1.382(4)
> CIF C74 C741 1.506(4)
> CIF C75 C76 1.398(4)
> CIF C75 H75 0.9600
> CIF C76 C761 1.497(4)
> CIF C721 H72A 0.9599
> CIF C721 H72B 0.9599
> CIF C721 H72C 0.9599
> CIF C741 H74A 0.9599
> CIF C741 H74B 0.9599
> CIF C741 H74C 0.9599
> CIF C761 H76A 0.9599
> CIF C761 H76B 0.9599
> CIF C761 H76C 0.9599
> CIF O1 C8 1.370(3)
> CIF C8 C81 1.506(3)
> CIF C8 H1 0.9600
> CIF C81 C82 1.385(4)
> CIF C81 C86 1.400(3)
> CIF C82 C83 1.382(4)
> CIF C82 H82 0.9600
> CIF C83 C84 1.390(4)
> CIF C83 H83 0.9600
> CIF C84 C85 1.379(4)
> CIF C84 H84 0.9600
> CIF C85 C86 1.393(3)
> CIF C85 H85 0.9600
> CIF C86 H86 0.9600
> CIF loop_
> CIF _geom_torsion_atom_site_label_1
> CIF _geom_torsion_atom_site_label_2
> CIF _geom_torsion_atom_site_label_3
> CIF _geom_torsion_atom_site_label_4
> CIF _geom_torsion
> CIF P1 C1 C2 C31 -179.46(18)
> CIF Al1 C1 C2 C31 25.3(4)
> CIF C1 C2 C31 C36 14.6(4)
> CIF C1 C2 C31 C32 -166.9(2)
> CIF C36 C31 C32 C33 -1.2(4)
> CIF C2 C31 C32 C33 -179.6(2)
> CIF C31 C32 C33 C34 0.5(4)
> CIF C32 C33 C34 C35 1.0(4)
> CIF C33 C34 C35 C36 -1.8(4)
> CIF C34 C35 C36 C31 1.0(4)
> CIF C32 C31 C36 C35 0.4(4)
> CIF C2 C31 C36 C35 178.9(2)
> CIF C2 C1 Al1 O1 153.8(2)
> CIF P1 C1 Al1 O1 -3.05(11)
> CIF C2 C1 Al1 C4 -96.7(2)
> CIF P1 C1 Al1 C4 106.47(13)
> CIF C2 C1 Al1 C5 45.4(2)
> CIF P1 C1 Al1 C5 -111.44(12)
> CIF O1 Al1 C4 C42 52.9(2)
> CIF C5 Al1 C4 C42 171.0(2)
> CIF C1 Al1 C4 C42 -48.4(2)
> CIF O1 Al1 C4 C41 -61.4(2)
> CIF C5 Al1 C4 C41 56.7(2)
> CIF C1 Al1 C4 C41 -162.69(17)
> CIF O1 Al1 C4 C43 178.9(2)
> CIF C5 Al1 C4 C43 -63.0(2)
> CIF C1 Al1 C4 C43 77.6(2)
> CIF O1 Al1 C5 C52 -88.66(19)
> CIF C4 Al1 C5 C52 153.37(18)
> CIF C1 Al1 C5 C52 9.8(2)
> CIF O1 Al1 C5 C51 148.6(2)
> CIF C4 Al1 C5 C51 30.6(2)
> CIF C1 Al1 C5 C51 -112.9(2)
> CIF O1 Al1 C5 C53 29.5(2)
> CIF C4 Al1 C5 C53 -88.4(2)
> CIF C1 Al1 C5 C53 128.0(2)
> CIF C2 C1 P1 C71 80.1(2)
> CIF Al1 C1 P1 C71 -119.75(12)
> CIF C2 C1 P1 C61 -42.8(2)
> CIF Al1 C1 P1 C61 117.39(11)
> CIF C2 C1 P1 C8 -176.39(19)
> CIF Al1 C1 P1 C8 -16.21(12)
> CIF C1 P1 C61 C66 -86.7(2)
> CIF C71 P1 C61 C66 141.75(18)
> CIF C8 P1 C61 C66 24.0(2)
> CIF C1 P1 C61 C62 88.2(2)
> CIF C71 P1 C61 C62 -43.4(2)
> CIF C8 P1 C61 C62 -161.09(17)
> CIF C66 C61 C62 C63 -0.3(3)
> CIF P1 C61 C62 C63 -175.20(18)
> CIF C66 C61 C62 C621 179.3(2)
> CIF P1 C61 C62 C621 4.4(3)
> CIF C61 C62 C63 C64 1.2(4)
> CIF C621 C62 C63 C64 -178.5(2)
> CIF C62 C63 C64 C65 -1.3(4)
> CIF C62 C63 C64 C641 176.4(3)
> CIF C63 C64 C65 C66 0.4(4)
> CIF C641 C64 C65 C66 -177.2(3)
> CIF C64 C65 C66 C61 0.4(4)
> CIF C64 C65 C66 C661 -178.6(2)
> CIF C62 C61 C66 C65 -0.5(3)
> CIF P1 C61 C66 C65 174.36(18)
> CIF C62 C61 C66 C661 178.5(2)
> CIF P1 C61 C66 C661 -6.7(3)
> CIF C1 P1 C71 C76 12.1(2)
> CIF C61 P1 C71 C76 134.5(2)
> CIF C8 P1 C71 C76 -89.2(2)
> CIF C1 P1 C71 C72 -173.70(17)
> CIF C61 P1 C71 C72 -51.3(2)
> CIF C8 P1 C71 C72 84.98(18)
> CIF C76 C71 C72 C73 -1.3(3)
> CIF P1 C71 C72 C73 -175.72(18)
> CIF C76 C71 C72 C721 178.9(2)
> CIF P1 C71 C72 C721 4.5(3)
> CIF C71 C72 C73 C74 2.2(4)
> CIF C721 C72 C73 C74 -178.0(3)
> CIF C72 C73 C74 C75 -1.1(4)
> CIF C72 C73 C74 C741 178.1(3)
> CIF C73 C74 C75 C76 -0.9(4)
> CIF C741 C74 C75 C76 179.9(3)
> CIF C74 C75 C76 C71 1.7(4)
> CIF C74 C75 C76 C761 -176.1(3)
> CIF C72 C71 C76 C75 -0.6(3)
> CIF P1 C71 C76 C75 173.52(19)
> CIF C72 C71 C76 C761 177.0(2)
> CIF P1 C71 C76 C761 -8.9(3)
> CIF C4 Al1 O1 C8 -88.89(17)
> CIF C5 Al1 O1 C8 146.56(16)
> CIF C1 Al1 O1 C8 32.86(16)
> CIF Al1 O1 C8 C81 172.14(14)
> CIF Al1 O1 C8 P1 -50.09(18)
> CIF C1 P1 C8 O1 39.51(16)
> CIF C71 P1 C8 O1 162.65(15)
> CIF C61 P1 C8 O1 -76.23(19)
> CIF C1 P1 C8 C81 175.36(18)
> CIF C71 P1 C8 C81 -61.50(19)
> CIF C61 P1 C8 C81 59.6(2)
> CIF O1 C8 C81 C82 -147.4(2)
> CIF P1 C8 C81 C82 79.0(2)
> CIF O1 C8 C81 C86 31.0(3)
> CIF P1 C8 C81 C86 -102.6(2)
> CIF C86 C81 C82 C83 4.3(3)
> CIF C8 C81 C82 C83 -177.2(2)
> CIF C81 C82 C83 C84 -0.8(4)
> CIF C82 C83 C84 C85 -2.4(4)
> CIF C83 C84 C85 C86 2.0(4)
> CIF C84 C85 C86 C81 1.5(4)
> CIF C82 C81 C86 C85 -4.7(3)
> CIF C8 C81 C86 C85 176.9(2)
> CIF data_compound_3
> CIF _chemical_formula_sum 'C50 H70 Al O P'
> CIF _chemical_formula_weight 745.01
> CIF _chemical_name_systematic
> CIF ;
> CIF ?
> CIF ;
> CIF _space_group_IT_number 2
> CIF _space_group_name_Hall '-P 1'
> CIF _space_group_name_H-M_alt 'P -1'
> CIF _symmetry_cell_setting triclinic
> CIF _symmetry_space_group_name_H-M 'P -1'
> CIF _atom_sites_solution_hydrogens geom
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 102.346(4)
> CIF _cell_angle_beta 111.742(5)
> CIF _cell_angle_gamma 106.627(5)
> CIF _cell_formula_units_Z 2
> CIF _cell_length_a 11.8657(12)
> CIF _cell_length_b 14.7612(13)
> CIF _cell_length_c 15.6305(12)
> CIF _cell_measurement_reflns_used 9984
> CIF _cell_measurement_temperature 153(2)
> CIF _cell_measurement_theta_max 28.98
> CIF _cell_measurement_theta_min 2.60
> CIF _cell_volume 2273.9(4)
> CIF _computing_cell_refinement 'Bruker SAINT+'
> CIF _computing_data_collection 'Bruker SMART'
> CIF _computing_data_reduction 'Bruker SHELXTL'
> CIF _computing_molecular_graphics 'Bruker SHELXTL'
> CIF _computing_publication_material 'Bruker SHELXTL'
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
> CIF _diffrn_ambient_temperature 153(2)
> CIF _diffrn_measured_fraction_theta_full 0.990
> CIF _diffrn_measured_fraction_theta_max 0.990
> CIF _diffrn_measurement_device_type 'Apex 2 CCD detector'
> CIF _diffrn_measurement_method 'omega scans'
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'sealed tube'
> CIF _diffrn_radiation_type MoK\a
> CIF _diffrn_radiation_wavelength 0.71073
> CIF _diffrn_reflns_av_R_equivalents 0.0319
> CIF _diffrn_reflns_av_sigmaI/netI 0.0383
> CIF _diffrn_reflns_limit_h_max 16
> CIF _diffrn_reflns_limit_h_min -16
> CIF _diffrn_reflns_limit_k_max 20
> CIF _diffrn_reflns_limit_k_min -20
> CIF _diffrn_reflns_limit_l_max 22
> CIF _diffrn_reflns_limit_l_min -22
> CIF _diffrn_reflns_number 40203
> CIF _diffrn_reflns_theta_full 30.05
> CIF _diffrn_reflns_theta_max 30.05
> CIF _diffrn_reflns_theta_min 2.71
> CIF _exptl_absorpt_coefficient_mu 0.113
> CIF _exptl_absorpt_correction_T_max 0.9777
> CIF _exptl_absorpt_correction_T_min 0.9497
> CIF _exptl_absorpt_correction_type empirical
> CIF _exptl_absorpt_process_details SADABS
> CIF _exptl_crystal_colour colourless
> CIF _exptl_crystal_density_diffrn 1.088
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description block
> CIF _exptl_crystal_F_000 812
> CIF _exptl_crystal_size_max 0.46
> CIF _exptl_crystal_size_mid 0.23
> CIF _exptl_crystal_size_min 0.20
> CIF _refine_diff_density_max 0.408
> CIF _refine_diff_density_min -0.293
> CIF _refine_diff_density_rms
> CIF '0.058 ==================================================================================================== 7'
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.058
> CIF _refine_ls_hydrogen_treatment constr.
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 539
> CIF _refine_ls_number_reflns 13179
> CIF _refine_ls_number_restraints 150
> CIF _refine_ls_restrained_S_all 1.057
> CIF _refine_ls_R_factor_all 0.0622
> CIF _refine_ls_R_factor_gt 0.0459
> CIF _refine_ls_shift/su_max 0.011
> CIF _refine_ls_shift/su_mean 0.000
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.5503P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1238
> CIF _refine_ls_wR_factor_ref 0.1370
> CIF _reflns_number_gt 10230
> CIF _reflns_number_total 13179
> CIF _reflns_threshold_expression >2sigma(I)
> CIF _cod_data_source_file om400620h_si_001.cif
> CIF _cod_data_source_block compound_3
> CIF _cod_original_sg_symbol_H-M P-1
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, -y, -z'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF _atom_site_refinement_flags
> CIF _atom_site_disorder_assembly
> CIF _atom_site_disorder_group
> CIF C1 C 0.45950(12) 0.86946(9) 0.23276(9) 0.0187(2) Uani 1 1 d . . .
> CIF C2 C 0.54235(12) 0.95771(9) 0.30737(9) 0.0205(2) Uani 1 1 d . . .
> CIF H2 H 0.5208 1.0156 0.3068 0.025 Uiso 1 1 calc R . .
> CIF C31 C 0.66485(12) 0.97058(10) 0.39030(9) 0.0219(2) Uani 1 1 d . . .
> CIF C32 C 0.66678(14) 0.89423(11) 0.42879(10) 0.0286(3) Uani 1 1 d . . .
> CIF H32 H 0.5887 0.8326 0.3998 0.034 Uiso 1 1 calc R . .
> CIF C33 C 0.77969(16) 0.90573(13) 0.50843(12) 0.0369(3) Uani 1 1 d . . .
> CIF H33 H 0.7795 0.8523 0.5343 0.044 Uiso 1 1 calc R . .
> CIF C34 C 0.89242(15) 0.99395(14) 0.55068(12) 0.0382(4) Uani 1 1 d . . .
> CIF H34 H 0.9706 1.0020 0.6060 0.046 Uiso 1 1 calc R . .
> CIF C35 C 0.89258(14) 1.07075(13) 0.51321(11) 0.0339(3) Uani 1 1 d . . .
> CIF H35 H 0.9716 1.1316 0.5418 0.041 Uiso 1 1 calc R . .
> CIF C36 C 0.77898(13) 1.06020(11) 0.43442(10) 0.0275(3) Uani 1 1 d . . .
> CIF H36 H 0.7788 1.1147 0.4101 0.033 Uiso 1 1 calc R . .
> CIF Al1 Al 0.48742(4) 0.74261(3) 0.17802(3) 0.01934(9) Uani 1 1 d . . .
> CIF C41 C 0.65328(14) 0.77615(11) 0.16135(11) 0.0284(3) Uani 1 1 d . . .
> CIF C411 C 0.78163(15) 0.80877(14) 0.25551(13) 0.0393(4) Uani 1 1 d . . .
> CIF H41A H 0.8544 0.8192 0.2400 0.047 Uiso 1 1 calc R . .
> CIF H41B H 0.7745 0.7569 0.2837 0.047 Uiso 1 1 calc R . .
> CIF H41C H 0.7967 0.8707 0.3020 0.047 Uiso 1 1 calc R . .
> CIF C412 C 0.63815(17) 0.68117(14) 0.08650(13) 0.0409(4) Uani 1 1 d . . .
> CIF H41D H 0.5596 0.6603 0.0257 0.049 Uiso 1 1 calc R . .
> CIF H41E H 0.6314 0.6276 0.1124 0.049 Uiso 1 1 calc R . .
> CIF H41F H 0.7141 0.6964 0.0746 0.049 Uiso 1 1 calc R . .
> CIF C413 C 0.66876(18) 0.86020(14) 0.11869(15) 0.0439(4) Uani 1 1 d . . .
> CIF H41G H 0.6851 0.9220 0.1660 0.053 Uiso 1 1 calc R . .
> CIF H41H H 0.5890 0.8416 0.0594 0.053 Uiso 1 1 calc R . .
> CIF H41I H 0.7419 0.8699 0.1038 0.053 Uiso 1 1 calc R . .
> CIF C51 C 0.43706(14) 0.62260(10) 0.21889(11) 0.0280(3) Uani 1 1 d . . .
> CIF C511 C 0.55578(17) 0.60760(13) 0.28808(14) 0.0409(4) Uani 1 1 d . . .
> CIF H51A H 0.5245 0.5474 0.3016 0.049 Uiso 1 1 calc R . .
> CIF H51B H 0.6061 0.6650 0.3488 0.049 Uiso 1 1 calc R . .
> CIF H51C H 0.6109 0.6010 0.2572 0.049 Uiso 1 1 calc R . .
> CIF C512 C 0.34752(17) 0.62589(13) 0.26785(14) 0.0405(4) Uani 1 1 d . . .
> CIF H51D H 0.2677 0.6279 0.2230 0.049 Uiso 1 1 calc R . .
> CIF H51E H 0.3929 0.6853 0.3266 0.049 Uiso 1 1 calc R . .
> CIF H51F H 0.3257 0.5666 0.2847 0.049 Uiso 1 1 calc R . .
> CIF C513 C 0.3582(2) 0.52873(12) 0.12388(14) 0.0472(4) Uani 1 1 d . . .
> CIF H51G H 0.3258 0.4700 0.1390 0.057 Uiso 1 1 calc R . .
> CIF H51H H 0.4147 0.5203 0.0948 0.057 Uiso 1 1 calc R . .
> CIF H51I H 0.2848 0.5371 0.0783 0.057 Uiso 1 1 calc R . .
> CIF P1 P 0.30287(3) 0.85647(2) 0.14282(2) 0.01719(8) Uani 1 1 d . . .
> CIF C61 C 0.28444(12) 0.97393(9) 0.13734(9) 0.0196(2) Uani 1 1 d . . .
> CIF C62 C 0.17205(14) 0.99264(10) 0.13440(11) 0.0263(3) Uani 1 1 d . . .
> CIF C63 C 0.17226(15) 1.08721(11) 0.13486(12) 0.0316(3) Uani 1 1 d . . .
> CIF H63 H 0.0973 1.1006 0.1339 0.038 Uiso 1 1 calc R . .
> CIF C64 C 0.27477(16) 1.16279(11) 0.13656(11) 0.0313(3) Uani 1 1 d . . .
> CIF C65 C 0.38043(15) 1.14156(10) 0.13558(11) 0.0278(3) Uani 1 1 d . . .
> CIF H65 H 0.4517 1.1926 0.1354 0.033 Uiso 1 1 calc R . .
> CIF C66 C 0.38739(13) 1.04891(9) 0.13490(9) 0.0216(2) Uani 1 1 d . . .
> CIF C621 C 0.04872(16) 0.91784(13) 0.12662(15) 0.0416(4) Uani 1 1 d . . .
> CIF H62A H 0.0224 0.8532 0.0786 0.050 Uiso 1 1 calc R . .
> CIF H62B H -0.0211 0.9412 0.1067 0.050 Uiso 1 1 calc R . .
> CIF H62C H 0.0662 0.9114 0.1896 0.050 Uiso 1 1 calc R . .
> CIF C641 C 0.2701(2) 1.26366(12) 0.13636(15) 0.0463(4) Uani 1 1 d . . .
> CIF H64A H 0.2015 1.2711 0.1521 0.056 Uiso 1 1 calc R . .
> CIF H64B H 0.2518 1.2671 0.0722 0.056 Uiso 1 1 calc R . .
> CIF H64C H 0.3539 1.3171 0.1846 0.056 Uiso 1 1 calc R . .
> CIF C661 C 0.50360(14) 1.03454(10) 0.12553(11) 0.0264(3) Uani 1 1 d . . .
> CIF H66A H 0.5791 1.0632 0.1896 0.032 Uiso 1 1 calc R . .
> CIF H66B H 0.5240 1.0678 0.0834 0.032 Uiso 1 1 calc R . .
> CIF H66C H 0.4817 0.9635 0.0977 0.032 Uiso 1 1 calc R . .
> CIF C71 C 0.18149(12) 0.77752(9) 0.17025(10) 0.0213(2) Uani 1 1 d . . .
> CIF C72 C 0.19997(13) 0.80829(10) 0.26826(10) 0.0246(3) Uani 1 1 d . . .
> CIF C73 C 0.11629(15) 0.74547(11) 0.29392(12) 0.0307(3) Uani 1 1 d . . .
> CIF H73 H 0.1308 0.7659 0.3610 0.037 Uiso 1 1 calc R . .
> CIF C74 C 0.01301(15) 0.65463(11) 0.22626(13) 0.0331(3) Uani 1 1 d . . .
> CIF C75 C -0.00743(14) 0.62773(11) 0.12983(12) 0.0319(3) Uani 1 1 d . . .
> CIF H75 H -0.0807 0.5659 0.0818 0.038 Uiso 1 1 calc R . .
> CIF C76 C 0.07365(13) 0.68640(10) 0.09898(11) 0.0264(3) Uani 1 1 d . . .
> CIF C721 C 0.30112(15) 0.90882(11) 0.34813(11) 0.0318(3) Uani 1 1 d . . .
> CIF H72A H 0.2683 0.9291 0.3933 0.038 Uiso 1 1 calc R . .
> CIF H72B H 0.3170 0.9590 0.3189 0.038 Uiso 1 1 calc R . .
> CIF H72C H 0.3824 0.9023 0.3830 0.038 Uiso 1 1 calc R . .
> CIF C741 C -0.0778(2) 0.58922(14) 0.25573(17) 0.0490(5) Uani 1 1 d . . .
> CIF H74A H -0.1475 0.6116 0.2514 0.059 Uiso 1 1 calc R . .
> CIF H74B H -0.0284 0.5944 0.3223 0.059 Uiso 1 1 calc R . .
> CIF H74C H -0.1155 0.5200 0.2123 0.059 Uiso 1 1 calc R . .
> CIF C761 C 0.03520(15) 0.64842(12) -0.00921(12) 0.0377(4) Uani 1 1 d . . .
> CIF H76A H 0.0349 0.7027 -0.0337 0.045 Uiso 1 1 calc R . .
> CIF H76B H -0.0517 0.5945 -0.0442 0.045 Uiso 1 1 calc R . .
> CIF H76C H 0.0978 0.6237 -0.0188 0.045 Uiso 1 1 calc R . .
> CIF O1 O 0.35229(9) 0.71325(7) 0.05735(7) 0.02248(19) Uani 1 1 d . . .
> CIF C8 C 0.30187(12) 0.77971(9) 0.03367(9) 0.0193(2) Uani 1 1 d . . .
> CIF C81 C 0.25675(12) 0.78298(9) -0.05882(9) 0.0203(2) Uani 1 1 d . . .
> CIF C82 C 0.27036(13) 0.71491(10) -0.13302(10) 0.0238(3) Uani 1 1 d . . .
> CIF H82 H 0.3208 0.6760 -0.1129 0.029 Uiso 1 1 calc R . .
> CIF C83 C 0.21545(14) 0.70454(11) -0.22794(10) 0.0273(3) Uani 1 1 d . . .
> CIF H83 H 0.2306 0.6598 -0.2727 0.033 Uiso 1 1 calc R . .
> CIF C84 C 0.13132(14) 0.75880(11) -0.26886(10) 0.0274(3) Uani 1 1 d . . .
> CIF H84 H 0.1701 0.7942 -0.3025 0.033 Uiso 1 1 calc R . .
> CIF C85 C 0.13593(15) 0.83736(11) -0.18756(11) 0.0294(3) Uani 1 1 d . . .
> CIF H85 H 0.0972 0.8838 -0.2047 0.035 Uiso 1 1 calc R . .
> CIF C86 C 0.19046(14) 0.84692(10) -0.09270(10) 0.0261(3) Uani 1 1 d . . .
> CIF H86 H 0.1858 0.8974 -0.0455 0.031 Uiso 1 1 calc R . .
> CIF C91 C -0.01429(15) 0.68386(12) -0.34761(11) 0.0328(3) Uani 1 1 d . . .
> CIF C911 C -0.08380(18) 0.62486(14) -0.29988(15) 0.0467(4) Uani 1 1 d . . .
> CIF H91A H -0.1725 0.5794 -0.3486 0.056 Uiso 1 1 calc R . .
> CIF H91B H -0.0867 0.6712 -0.2481 0.056 Uiso 1 1 calc R . .
> CIF H91C H -0.0361 0.5868 -0.2728 0.056 Uiso 1 1 calc R . .
> CIF C912 C -0.08951(19) 0.74414(16) -0.39067(14) 0.0511(5) Uani 1 1 d . . .
> CIF H91D H -0.0408 0.7864 -0.4148 0.061 Uiso 1 1 calc R . .
> CIF H91E H -0.1002 0.7857 -0.3404 0.061 Uiso 1 1 calc R . .
> CIF H91F H -0.1751 0.6984 -0.4440 0.061 Uiso 1 1 calc R . .
> CIF C913 C -0.0111(2) 0.61045(17) -0.43080(13) 0.0543(5) Uani 1 1 d . . .
> CIF H91G H -0.0999 0.5691 -0.4819 0.065 Uiso 1 1 calc R . .
> CIF H91H H 0.0299 0.5680 -0.4056 0.065 Uiso 1 1 calc R . .
> CIF H91I H 0.0389 0.6480 -0.4573 0.065 Uiso 1 1 calc R . .
> CIF C01 C 0.5442(9) 0.3928(6) 0.4430(7) 0.071(2) Uani 0.583(6) 1 d PDU A 1
> CIF H01A H 0.4959 0.4297 0.4141 0.085 Uiso 0.583(6) 1 calc PR A 1
> CIF H01B H 0.6045 0.4334 0.5111 0.085 Uiso 0.583(6) 1 calc PR A 1
> CIF C02 C 0.4508(6) 0.2920(5) 0.4329(4) 0.0531(13) Uani 0.583(6) 1 d PDU A 1
> CIF H02A H 0.4341 0.2983 0.4890 0.064 Uiso 0.583(6) 1 calc PR A 1
> CIF H02B H 0.3679 0.2665 0.3742 0.064 Uiso 0.583(6) 1 calc PR A 1
> CIF C03 C 0.5231(10) 0.2232(6) 0.4270(8) 0.083(3) Uani 0.583(6) 1 d PDU A 1
> CIF H03A H 0.5543 0.2097 0.4870 0.099 Uiso 0.583(6) 1 calc PR A 1
> CIF H03B H 0.4649 0.1600 0.3731 0.099 Uiso 0.583(6) 1 calc PR A 1
> CIF C04 C 0.6359(8) 0.2760(5) 0.4117(6) 0.0723(18) Uani 0.583(6) 1 d PDU A 1
> CIF H04A H 0.6382 0.2315 0.3583 0.087 Uiso 0.583(6) 1 calc PR A 1
> CIF H04B H 0.7178 0.2981 0.4703 0.087 Uiso 0.583(6) 1 calc PR A 1
> CIF C05 C 0.6173(4) 0.3645(3) 0.3880(4) 0.0550(12) Uani 0.583(6) 1 d PDU A 1
> CIF H05A H 0.5658 0.3466 0.3183 0.066 Uiso 0.583(6) 1 calc PR A 1
> CIF H05B H 0.7010 0.4192 0.4107 0.066 Uiso 0.583(6) 1 calc PR A 1
> CIF C01A C 0.6119(12) 0.2438(7) 0.4331(11) 0.106(5) Uani 0.417(6) 1 d PDU A 2
> CIF H01C H 0.6472 0.2112 0.4771 0.127 Uiso 0.417(6) 1 calc PR A 2
> CIF H01D H 0.6158 0.2178 0.3729 0.127 Uiso 0.417(6) 1 calc PR A 2
> CIF C02A C 0.4717(9) 0.2263(8) 0.4127(7) 0.079(4) Uani 0.417(6) 1 d PDU A 2
> CIF H02C H 0.4507 0.2008 0.4589 0.095 Uiso 0.417(6) 1 calc PR A 2
> CIF H02D H 0.4101 0.1790 0.3471 0.095 Uiso 0.417(6) 1 calc PR A 2
> CIF C03A C 0.4677(11) 0.3311(11) 0.4248(11) 0.119(5) Uani 0.417(6) 1 d PDU A 2
> CIF H03C H 0.3938 0.3274 0.3687 0.143 Uiso 0.417(6) 1 calc PR A 2
> CIF H03D H 0.4597 0.3569 0.4831 0.143 Uiso 0.417(6) 1 calc PR A 2
> CIF C04A C 0.5900(12) 0.3947(9) 0.4324(12) 0.108(5) Uani 0.417(6) 1 d PDU A 2
> CIF H04C H 0.6181 0.4635 0.4733 0.130 Uiso 0.417(6) 1 calc PR A 2
> CIF H04D H 0.5814 0.3929 0.3685 0.130 Uiso 0.417(6) 1 calc PR A 2
> CIF C05A C 0.6848(6) 0.3515(5) 0.4777(6) 0.076(2) Uani 0.417(6) 1 d PDU A 2
> CIF H05C H 0.7592 0.3719 0.4645 0.092 Uiso 0.417(6) 1 calc PR A 2
> CIF H05D H 0.7165 0.3736 0.5478 0.092 Uiso 0.417(6) 1 calc PR A 2
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF C1 0.0173(5) 0.0184(5) 0.0206(6) 0.0075(5) 0.0085(5) 0.0071(4)
> CIF C2 0.0197(6) 0.0201(6) 0.0209(6) 0.0064(5) 0.0090(5) 0.0082(5)
> CIF C31 0.0183(6) 0.0244(6) 0.0190(6) 0.0025(5) 0.0080(5) 0.0080(5)
> CIF C32 0.0244(7) 0.0272(7) 0.0271(7) 0.0069(5) 0.0065(5) 0.0104(5)
> CIF C33 0.0323(8) 0.0420(9) 0.0338(8) 0.0142(7) 0.0081(6) 0.0204(7)
> CIF C34 0.0230(7) 0.0547(10) 0.0290(7) 0.0070(7) 0.0061(6) 0.0190(7)
> CIF C35 0.0168(6) 0.0420(8) 0.0281(7) -0.0001(6) 0.0088(5) 0.0035(6)
> CIF C36 0.0218(6) 0.0297(7) 0.0237(6) 0.0033(5) 0.0112(5) 0.0042(5)
> CIF Al1 0.01775(18) 0.01695(17) 0.02095(19) 0.00591(14) 0.00613(14) 0.00820(14)
> CIF C41 0.0246(7) 0.0310(7) 0.0327(7) 0.0093(6) 0.0144(6) 0.0153(6)
> CIF C411 0.0214(7) 0.0487(9) 0.0401(9) 0.0054(7) 0.0115(6) 0.0149(7)
> CIF C412 0.0389(9) 0.0460(9) 0.0385(9) 0.0056(7) 0.0190(7) 0.0236(8)
> CIF C413 0.0397(9) 0.0489(10) 0.0684(12) 0.0328(9) 0.0383(9) 0.0248(8)
> CIF C51 0.0276(7) 0.0209(6) 0.0326(7) 0.0122(6) 0.0087(6) 0.0109(5)
> CIF C511 0.0401(9) 0.0424(9) 0.0496(10) 0.0288(8) 0.0168(8) 0.0250(7)
> CIF C512 0.0385(9) 0.0368(8) 0.0581(11) 0.0303(8) 0.0254(8) 0.0170(7)
> CIF C513 0.0538(11) 0.0206(7) 0.0470(10) 0.0102(7) 0.0095(8) 0.0079(7)
> CIF P1 0.01561(15) 0.01488(14) 0.01952(15) 0.00539(11) 0.00690(12) 0.00627(11)
> CIF C61 0.0206(6) 0.0167(5) 0.0210(6) 0.0063(4) 0.0086(5) 0.0086(5)
> CIF C62 0.0248(7) 0.0256(6) 0.0317(7) 0.0115(6) 0.0131(6) 0.0136(5)
> CIF C63 0.0338(8) 0.0304(7) 0.0393(8) 0.0145(6) 0.0175(6) 0.0220(6)
> CIF C64 0.0403(8) 0.0233(6) 0.0326(7) 0.0108(6) 0.0149(6) 0.0179(6)
> CIF C65 0.0343(7) 0.0189(6) 0.0294(7) 0.0095(5) 0.0142(6) 0.0097(5)
> CIF C66 0.0249(6) 0.0182(5) 0.0198(6) 0.0057(5) 0.0095(5) 0.0080(5)
> CIF C621 0.0265(8) 0.0403(9) 0.0734(12) 0.0301(9) 0.0270(8) 0.0218(7)
> CIF C641 0.0588(11) 0.0291(8) 0.0605(11) 0.0213(8) 0.0267(9) 0.0277(8)
> CIF C661 0.0269(7) 0.0226(6) 0.0322(7) 0.0104(5) 0.0170(6) 0.0083(5)
> CIF C71 0.0182(6) 0.0183(5) 0.0276(6) 0.0086(5) 0.0104(5) 0.0076(5)
> CIF C72 0.0235(6) 0.0238(6) 0.0298(7) 0.0092(5) 0.0149(5) 0.0107(5)
> CIF C73 0.0341(8) 0.0316(7) 0.0381(8) 0.0169(6) 0.0236(7) 0.0163(6)
> CIF C74 0.0310(8) 0.0271(7) 0.0537(10) 0.0211(7) 0.0268(7) 0.0139(6)
> CIF C75 0.0235(7) 0.0203(6) 0.0475(9) 0.0108(6) 0.0157(6) 0.0050(5)
> CIF C76 0.0194(6) 0.0213(6) 0.0338(7) 0.0078(5) 0.0101(5) 0.0063(5)
> CIF C721 0.0317(8) 0.0315(7) 0.0293(7) 0.0033(6) 0.0192(6) 0.0075(6)
> CIF C741 0.0505(11) 0.0378(9) 0.0810(14) 0.0342(10) 0.0455(11) 0.0178(8)
> CIF C761 0.0232(7) 0.0336(8) 0.0331(8) 0.0012(6) 0.0076(6) -0.0044(6)
> CIF O1 0.0249(5) 0.0181(4) 0.0210(4) 0.0048(3) 0.0060(4) 0.0120(4)
> CIF C8 0.0177(6) 0.0171(5) 0.0207(6) 0.0052(4) 0.0070(5) 0.0076(4)
> CIF C81 0.0185(6) 0.0183(5) 0.0205(6) 0.0059(5) 0.0062(5) 0.0071(4)
> CIF C82 0.0229(6) 0.0241(6) 0.0241(6) 0.0074(5) 0.0097(5) 0.0116(5)
> CIF C83 0.0278(7) 0.0302(7) 0.0248(6) 0.0084(5) 0.0125(5) 0.0135(6)
> CIF C84 0.0287(7) 0.0303(7) 0.0235(6) 0.0129(5) 0.0109(5) 0.0115(6)
> CIF C85 0.0325(7) 0.0258(6) 0.0284(7) 0.0116(6) 0.0093(6) 0.0149(6)
> CIF C86 0.0303(7) 0.0227(6) 0.0246(6) 0.0070(5) 0.0098(5) 0.0147(5)
> CIF C91 0.0278(7) 0.0354(8) 0.0275(7) 0.0074(6) 0.0069(6) 0.0128(6)
> CIF C911 0.0310(9) 0.0430(9) 0.0562(11) 0.0153(8) 0.0167(8) 0.0081(7)
> CIF C912 0.0418(10) 0.0632(12) 0.0399(10) 0.0187(9) 0.0053(8) 0.0279(9)
> CIF C913 0.0443(11) 0.0620(12) 0.0314(9) -0.0052(8) 0.0050(8) 0.0208(9)
> CIF C01 0.105(6) 0.051(3) 0.092(4) 0.028(3) 0.073(5) 0.040(3)
> CIF C02 0.049(2) 0.066(3) 0.044(2) 0.013(2) 0.0299(19) 0.016(2)
> CIF C03 0.132(7) 0.059(4) 0.117(7) 0.044(4) 0.097(6) 0.058(5)
> CIF C04 0.070(4) 0.079(5) 0.092(4) 0.036(4) 0.046(3) 0.049(4)
> CIF C05 0.055(2) 0.042(2) 0.070(3) 0.0113(17) 0.040(2) 0.0126(16)
> CIF C01A 0.080(6) 0.056(5) 0.130(10) 0.011(5) 0.006(6) 0.031(5)
> CIF C02A 0.070(5) 0.080(6) 0.038(3) 0.011(4) 0.019(3) -0.021(4)
> CIF C03A 0.057(6) 0.131(10) 0.131(9) -0.003(8) 0.022(5) 0.051(6)
> CIF C04A 0.098(8) 0.059(5) 0.145(11) 0.045(7) 0.030(7) 0.029(5)
> CIF C05A 0.043(3) 0.076(4) 0.103(5) 0.022(4) 0.035(3) 0.021(3)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF C2 C1 P1 120.44(9)
> CIF C2 C1 Al1 131.80(10)
> CIF P1 C1 Al1 106.49(6)
> CIF C1 C2 C31 123.37(11)
> CIF C1 C2 H2 118.3
> CIF C31 C2 H2 118.3
> CIF C32 C31 C36 118.60(12)
> CIF C32 C31 C2 119.90(12)
> CIF C36 C31 C2 121.44(12)
> CIF C33 C32 C31 120.93(14)
> CIF C33 C32 H32 119.5
> CIF C31 C32 H32 119.5
> CIF C34 C33 C32 120.04(15)
> CIF C34 C33 H33 120.0
> CIF C32 C33 H33 120.0
> CIF C33 C34 C35 119.88(14)
> CIF C33 C34 H34 120.1
> CIF C35 C34 H34 120.1
> CIF C34 C35 C36 120.26(14)
> CIF C34 C35 H35 119.9
> CIF C36 C35 H35 119.9
> CIF C35 C36 C31 120.25(14)
> CIF C35 C36 H36 119.9
> CIF C31 C36 H36 119.9
> CIF O1 Al1 C41 105.97(6)
> CIF O1 Al1 C51 106.74(5)
> CIF C41 Al1 C51 116.72(6)
> CIF O1 Al1 C1 89.46(5)
> CIF C41 Al1 C1 112.67(6)
> CIF C51 Al1 C1 120.18(6)
> CIF C413 C41 C411 107.87(14)
> CIF C413 C41 C412 107.57(14)
> CIF C411 C41 C412 107.72(12)
> CIF C413 C41 Al1 110.31(10)
> CIF C411 C41 Al1 115.18(10)
> CIF C412 C41 Al1 107.92(10)
> CIF C41 C411 H41A 109.5
> CIF C41 C411 H41B 109.5
> CIF H41A C411 H41B 109.5
> CIF C41 C411 H41C 109.5
> CIF H41A C411 H41C 109.5
> CIF H41B C411 H41C 109.5
> CIF C41 C412 H41D 109.5
> CIF C41 C412 H41E 109.5
> CIF H41D C412 H41E 109.5
> CIF C41 C412 H41F 109.5
> CIF H41D C412 H41F 109.5
> CIF H41E C412 H41F 109.5
> CIF C41 C413 H41G 109.5
> CIF C41 C413 H41H 109.5
> CIF H41G C413 H41H 109.5
> CIF C41 C413 H41I 109.5
> CIF H41G C413 H41I 109.5
> CIF H41H C413 H41I 109.5
> CIF C512 C51 C513 107.28(14)
> CIF C512 C51 C511 107.77(13)
> CIF C513 C51 C511 107.77(13)
> CIF C512 C51 Al1 113.17(10)
> CIF C513 C51 Al1 106.41(10)
> CIF C511 C51 Al1 114.10(10)
> CIF C51 C511 H51A 109.5
> CIF C51 C511 H51B 109.5
> CIF H51A C511 H51B 109.5
> CIF C51 C511 H51C 109.5
> CIF H51A C511 H51C 109.5
> CIF H51B C511 H51C 109.5
> CIF C51 C512 H51D 109.5
> CIF C51 C512 H51E 109.5
> CIF H51D C512 H51E 109.5
> CIF C51 C512 H51F 109.5
> CIF H51D C512 H51F 109.5
> CIF H51E C512 H51F 109.5
> CIF C51 C513 H51G 109.5
> CIF C51 C513 H51H 109.5
> CIF H51G C513 H51H 109.5
> CIF C51 C513 H51I 109.5
> CIF H51G C513 H51I 109.5
> CIF H51H C513 H51I 109.5
> CIF C1 P1 C71 104.36(6)
> CIF C1 P1 C61 116.31(6)
> CIF C71 P1 C61 112.85(6)
> CIF C1 P1 C8 97.77(6)
> CIF C71 P1 C8 109.15(6)
> CIF C61 P1 C8 114.96(6)
> CIF C66 C61 C62 119.16(11)
> CIF C66 C61 P1 117.45(9)
> CIF C62 C61 P1 123.39(10)
> CIF C63 C62 C61 117.99(13)
> CIF C63 C62 C621 115.99(12)
> CIF C61 C62 C621 125.97(12)
> CIF C64 C63 C62 123.41(13)
> CIF C64 C63 H63 118.3
> CIF C62 C63 H63 118.3
> CIF C65 C64 C63 117.57(13)
> CIF C65 C64 C641 120.94(15)
> CIF C63 C64 C641 121.47(14)
> CIF C64 C65 C66 122.43(13)
> CIF C64 C65 H65 118.8
> CIF C66 C65 H65 118.8
> CIF C65 C66 C61 119.33(12)
> CIF C65 C66 C661 115.92(12)
> CIF C61 C66 C661 124.66(11)
> CIF C62 C621 H62A 109.5
> CIF C62 C621 H62B 109.5
> CIF H62A C621 H62B 109.5
> CIF C62 C621 H62C 109.5
> CIF H62A C621 H62C 109.5
> CIF H62B C621 H62C 109.5
> CIF C64 C641 H64A 109.5
> CIF C64 C641 H64B 109.5
> CIF H64A C641 H64B 109.5
> CIF C64 C641 H64C 109.5
> CIF H64A C641 H64C 109.5
> CIF H64B C641 H64C 109.5
> CIF C66 C661 H66A 109.5
> CIF C66 C661 H66B 109.5
> CIF H66A C661 H66B 109.5
> CIF C66 C661 H66C 109.5
> CIF H66A C661 H66C 109.5
> CIF H66B C661 H66C 109.5
> CIF C72 C71 C76 119.38(12)
> CIF C72 C71 P1 117.60(10)
> CIF C76 C71 P1 122.98(10)
> CIF C73 C72 C71 119.18(13)
> CIF C73 C72 C721 116.17(13)
> CIF C71 C72 C721 124.57(12)
> CIF C74 C73 C72 122.34(14)
> CIF C74 C73 H73 118.8
> CIF C72 C73 H73 118.8
> CIF C75 C74 C73 117.80(13)
> CIF C75 C74 C741 121.01(15)
> CIF C73 C74 C741 121.15(16)
> CIF C74 C75 C76 123.00(14)
> CIF C74 C75 H75 118.5
> CIF C76 C75 H75 118.5
> CIF C75 C76 C71 118.19(14)
> CIF C75 C76 C761 116.43(13)
> CIF C71 C76 C761 125.34(13)
> CIF C72 C721 H72A 109.5
> CIF C72 C721 H72B 109.5
> CIF H72A C721 H72B 109.5
> CIF C72 C721 H72C 109.5
> CIF H72A C721 H72C 109.5
> CIF H72B C721 H72C 109.5
> CIF C74 C741 H74A 109.5
> CIF C74 C741 H74B 109.5
> CIF H74A C741 H74B 109.5
> CIF C74 C741 H74C 109.5
> CIF H74A C741 H74C 109.5
> CIF H74B C741 H74C 109.5
> CIF C76 C761 H76A 109.5
> CIF C76 C761 H76B 109.5
> CIF H76A C761 H76B 109.5
> CIF C76 C761 H76C 109.5
> CIF H76A C761 H76C 109.5
> CIF H76B C761 H76C 109.5
> CIF C8 O1 Al1 123.13(8)
> CIF O1 C8 C81 122.44(11)
> CIF O1 C8 P1 108.49(9)
> CIF C81 C8 P1 129.05(10)
> CIF C8 C81 C82 118.49(11)
> CIF C8 C81 C86 125.80(12)
> CIF C82 C81 C86 115.67(11)
> CIF C83 C82 C81 122.47(12)
> CIF C83 C82 H82 118.8
> CIF C81 C82 H82 118.8
> CIF C82 C83 C84 123.78(13)
> CIF C82 C83 H83 118.1
> CIF C84 C83 H83 118.1
> CIF C85 C84 C83 110.96(11)
> CIF C85 C84 C91 112.64(12)
> CIF C83 C84 C91 112.46(12)
> CIF C85 C84 H84 106.8
> CIF C83 C84 H84 106.8
> CIF C91 C84 H84 106.8
> CIF C86 C85 C84 124.23(13)
> CIF C86 C85 H85 117.9
> CIF C84 C85 H85 117.9
> CIF C85 C86 C81 121.91(13)
> CIF C85 C86 H86 119.0
> CIF C81 C86 H86 119.0
> CIF C912 C91 C911 109.70(15)
> CIF C912 C91 C913 108.60(15)
> CIF C911 C91 C913 109.67(15)
> CIF C912 C91 C84 109.09(13)
> CIF C911 C91 C84 110.21(13)
> CIF C913 C91 C84 109.54(13)
> CIF C91 C911 H91A 109.5
> CIF C91 C911 H91B 109.5
> CIF H91A C911 H91B 109.5
> CIF C91 C911 H91C 109.5
> CIF H91A C911 H91C 109.5
> CIF H91B C911 H91C 109.5
> CIF C91 C912 H91D 109.5
> CIF C91 C912 H91E 109.5
> CIF H91D C912 H91E 109.5
> CIF C91 C912 H91F 109.5
> CIF H91D C912 H91F 109.5
> CIF H91E C912 H91F 109.5
> CIF C91 C913 H91G 109.5
> CIF C91 C913 H91H 109.5
> CIF H91G C913 H91H 109.5
> CIF C91 C913 H91I 109.5
> CIF H91G C913 H91I 109.5
> CIF H91H C913 H91I 109.5
> CIF C05 C01 C02 104.1(5)
> CIF C05 C01 H01A 110.9
> CIF C02 C01 H01A 110.9
> CIF C05 C01 H01B 110.9
> CIF C02 C01 H01B 110.9
> CIF H01A C01 H01B 109.0
> CIF C03 C02 C01 104.3(6)
> CIF C03 C02 H02A 110.9
> CIF C01 C02 H02A 110.9
> CIF C03 C02 H02B 110.9
> CIF C01 C02 H02B 110.9
> CIF H02A C02 H02B 108.9
> CIF C04 C03 C02 107.3(5)
> CIF C04 C03 H03A 110.3
> CIF C02 C03 H03A 110.3
> CIF C04 C03 H03B 110.3
> CIF C02 C03 H03B 110.3
> CIF H03A C03 H03B 108.5
> CIF C03 C04 C05 107.3(5)
> CIF C03 C04 H04A 110.2
> CIF C05 C04 H04A 110.2
> CIF C03 C04 H04B 110.2
> CIF C05 C04 H04B 110.2
> CIF H04A C04 H04B 108.5
> CIF C04 C05 C01 103.3(5)
> CIF C04 C05 H05A 111.1
> CIF C01 C05 H05A 111.1
> CIF C04 C05 H05B 111.1
> CIF C01 C05 H05B 111.1
> CIF H05A C05 H05B 109.1
> CIF C05A C01A C02A 105.3(8)
> CIF C05A C01A H01C 110.7
> CIF C02A C01A H01C 110.7
> CIF C05A C01A H01D 110.7
> CIF C02A C01A H01D 110.7
> CIF H01C C01A H01D 108.8
> CIF C01A C02A C03A 104.6(8)
> CIF C01A C02A H02C 110.8
> CIF C03A C02A H02C 110.8
> CIF C01A C02A H02D 110.8
> CIF C03A C02A H02D 110.8
> CIF H02C C02A H02D 108.9
> CIF C04A C03A C02A 105.8(8)
> CIF C04A C03A H03C 110.6
> CIF C02A C03A H03C 110.6
> CIF C04A C03A H03D 110.6
> CIF C02A C03A H03D 110.6
> CIF H03C C03A H03D 108.7
> CIF C03A C04A C05A 104.4(9)
> CIF C03A C04A H04C 110.9
> CIF C05A C04A H04C 110.9
> CIF C03A C04A H04D 110.9
> CIF C05A C04A H04D 110.9
> CIF H04C C04A H04D 108.9
> CIF C01A C05A C04A 105.5(7)
> CIF C01A C05A H05C 110.6
> CIF C04A C05A H05C 110.6
> CIF C01A C05A H05D 110.6
> CIF C04A C05A H05D 110.6
> CIF H05C C05A H05D 108.8
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF C1 C2 1.3386(17)
> CIF C1 P1 1.7924(13)
> CIF C1 Al1 2.0562(13)
> CIF C2 C31 1.4730(17)
> CIF C2 H2 0.9600
> CIF C31 C32 1.3883(19)
> CIF C31 C36 1.3972(18)
> CIF C32 C33 1.385(2)
> CIF C32 H32 0.9600
> CIF C33 C34 1.379(2)
> CIF C33 H33 0.9600
> CIF C34 C35 1.383(2)
> CIF C34 H34 0.9600
> CIF C35 C36 1.388(2)
> CIF C35 H35 0.9600
> CIF C36 H36 0.9600
> CIF Al1 O1 1.8244(10)
> CIF Al1 C41 2.0158(15)
> CIF Al1 C51 2.0160(14)
> CIF C41 C413 1.527(2)
> CIF C41 C411 1.528(2)
> CIF C41 C412 1.538(2)
> CIF C411 H41A 0.9599
> CIF C411 H41B 0.9599
> CIF C411 H41C 0.9599
> CIF C412 H41D 0.9599
> CIF C412 H41E 0.9599
> CIF C412 H41F 0.9599
> CIF C413 H41G 0.9599
> CIF C413 H41H 0.9599
> CIF C413 H41I 0.9599
> CIF C51 C512 1.527(2)
> CIF C51 C513 1.533(2)
> CIF C51 C511 1.535(2)
> CIF C511 H51A 0.9599
> CIF C511 H51B 0.9599
> CIF C511 H51C 0.9599
> CIF C512 H51D 0.9599
> CIF C512 H51E 0.9599
> CIF C512 H51F 0.9599
> CIF C513 H51G 0.9599
> CIF C513 H51H 0.9599
> CIF C513 H51I 0.9599
> CIF P1 C71 1.8240(13)
> CIF P1 C61 1.8241(12)
> CIF P1 C8 1.8291(13)
> CIF C61 C66 1.4133(17)
> CIF C61 C62 1.4240(18)
> CIF C62 C63 1.3937(19)
> CIF C62 C621 1.504(2)
> CIF C63 C64 1.383(2)
> CIF C63 H63 0.9600
> CIF C64 C65 1.381(2)
> CIF C64 C641 1.506(2)
> CIF C65 C66 1.3916(18)
> CIF C65 H65 0.9600
> CIF C66 C661 1.5072(19)
> CIF C621 H62A 0.9599
> CIF C621 H62B 0.9599
> CIF C621 H62C 0.9599
> CIF C641 H64A 0.9599
> CIF C641 H64B 0.9599
> CIF C641 H64C 0.9599
> CIF C661 H66A 0.9599
> CIF C661 H66B 0.9599
> CIF C661 H66C 0.9599
> CIF C71 C72 1.4134(19)
> CIF C71 C76 1.4163(18)
> CIF C72 C73 1.3907(19)
> CIF C72 C721 1.510(2)
> CIF C73 C74 1.382(2)
> CIF C73 H73 0.9600
> CIF C74 C75 1.381(2)
> CIF C74 C741 1.506(2)
> CIF C75 C76 1.398(2)
> CIF C75 H75 0.9600
> CIF C76 C761 1.503(2)
> CIF C721 H72A 0.9599
> CIF C721 H72B 0.9599
> CIF C721 H72C 0.9599
> CIF C741 H74A 0.9599
> CIF C741 H74B 0.9599
> CIF C741 H74C 0.9599
> CIF C761 H76A 0.9599
> CIF C761 H76B 0.9599
> CIF C761 H76C 0.9599
> CIF O1 C8 1.3358(14)
> CIF C8 C81 1.3602(17)
> CIF C81 C82 1.4539(18)
> CIF C81 C86 1.4560(18)
> CIF C82 C83 1.3337(19)
> CIF C82 H82 0.9600
> CIF C83 C84 1.500(2)
> CIF C83 H83 0.9600
> CIF C84 C85 1.498(2)
> CIF C84 C91 1.572(2)
> CIF C84 H84 0.9600
> CIF C85 C86 1.336(2)
> CIF C85 H85 0.9600
> CIF C86 H86 0.9600
> CIF C91 C912 1.519(2)
> CIF C91 C911 1.523(2)
> CIF C91 C913 1.525(2)
> CIF C911 H91A 0.9599
> CIF C911 H91B 0.9599
> CIF C911 H91C 0.9599
> CIF C912 H91D 0.9599
> CIF C912 H91E 0.9599
> CIF C912 H91F 0.9599
> CIF C913 H91G 0.9599
> CIF C913 H91H 0.9599
> CIF C913 H91I 0.9599
> CIF C01 C05 1.507(6)
> CIF C01 C02 1.515(8)
> CIF C01 H01A 0.9600
> CIF C01 H01B 0.9600
> CIF C02 C03 1.515(7)
> CIF C02 H02A 0.9600
> CIF C02 H02B 0.9600
> CIF C03 C04 1.475(9)
> CIF C03 H03A 0.9600
> CIF C03 H03B 0.9600
> CIF C04 C05 1.484(7)
> CIF C04 H04A 0.9600
> CIF C04 H04B 0.9600
> CIF C05 H05A 0.9600
> CIF C05 H05B 0.9600
> CIF C01A C05A 1.434(10)
> CIF C01A C02A 1.504(12)
> CIF C01A H01C 0.9600
> CIF C01A H01D 0.9600
> CIF C02A C03A 1.535(12)
> CIF C02A H02C 0.9600
> CIF C02A H02D 0.9600
> CIF C03A C04A 1.430(13)
> CIF C03A H03C 0.9600
> CIF C03A H03D 0.9600
> CIF C04A C05A 1.478(11)
> CIF C04A H04C 0.9600
> CIF C04A H04D 0.9600
> CIF C05A H05C 0.9600
> CIF C05A H05D 0.9600
> CIF loop_
> CIF _geom_torsion_atom_site_label_1
> CIF _geom_torsion_atom_site_label_2
> CIF _geom_torsion_atom_site_label_3
> CIF _geom_torsion_atom_site_label_4
> CIF _geom_torsion
> CIF P1 C1 C2 C31 172.35(10)
> CIF Al1 C1 C2 C31 -22.40(19)
> CIF C1 C2 C31 C32 -37.96(19)
> CIF C1 C2 C31 C36 144.67(13)
> CIF C36 C31 C32 C33 -0.8(2)
> CIF C2 C31 C32 C33 -178.25(13)
> CIF C31 C32 C33 C34 0.0(2)
> CIF C32 C33 C34 C35 -0.2(2)
> CIF C33 C34 C35 C36 1.2(2)
> CIF C34 C35 C36 C31 -2.1(2)
> CIF C32 C31 C36 C35 1.8(2)
> CIF C2 C31 C36 C35 179.24(12)
> CIF C2 C1 Al1 O1 -153.09(13)
> CIF P1 C1 Al1 O1 13.67(6)
> CIF C2 C1 Al1 C41 -45.98(14)
> CIF P1 C1 Al1 C41 120.79(7)
> CIF C2 C1 Al1 C51 97.78(13)
> CIF P1 C1 Al1 C51 -95.46(7)
> CIF O1 Al1 C41 C413 54.62(12)
> CIF C51 Al1 C41 C413 173.27(11)
> CIF C1 Al1 C41 C413 -41.63(13)
> CIF O1 Al1 C41 C411 177.00(11)
> CIF C51 Al1 C41 C411 -64.35(13)
> CIF C1 Al1 C41 C411 80.75(12)
> CIF O1 Al1 C41 C412 -62.63(11)
> CIF C51 Al1 C41 C412 56.01(12)
> CIF C1 Al1 C41 C412 -158.89(10)
> CIF O1 Al1 C51 C512 -84.19(12)
> CIF C41 Al1 C51 C512 157.58(11)
> CIF C1 Al1 C51 C512 15.22(13)
> CIF O1 Al1 C51 C513 33.38(12)
> CIF C41 Al1 C51 C513 -84.85(12)
> CIF C1 Al1 C51 C513 132.79(11)
> CIF O1 Al1 C51 C511 152.09(11)
> CIF C41 Al1 C51 C511 33.86(14)
> CIF C1 Al1 C51 C511 -108.50(12)
> CIF C2 C1 P1 C71 -107.85(11)
> CIF Al1 C1 P1 C71 83.56(7)
> CIF C2 C1 P1 C61 17.17(13)
> CIF Al1 C1 P1 C61 -151.42(6)
> CIF C2 C1 P1 C8 140.02(11)
> CIF Al1 C1 P1 C8 -28.56(6)
> CIF C1 P1 C61 C66 47.94(12)
> CIF C71 P1 C61 C66 168.52(9)
> CIF C8 P1 C61 C66 -65.41(11)
> CIF C1 P1 C61 C62 -132.75(11)
> CIF C71 P1 C61 C62 -12.17(13)
> CIF C8 P1 C61 C62 113.90(12)
> CIF C66 C61 C62 C63 -3.6(2)
> CIF P1 C61 C62 C63 177.12(11)
> CIF C66 C61 C62 C621 173.77(15)
> CIF P1 C61 C62 C621 -5.5(2)
> CIF C61 C62 C63 C64 1.0(2)
> CIF C621 C62 C63 C64 -176.64(15)
> CIF C62 C63 C64 C65 1.4(2)
> CIF C62 C63 C64 C641 179.61(15)
> CIF C63 C64 C65 C66 -1.3(2)
> CIF C641 C64 C65 C66 -179.45(15)
> CIF C64 C65 C66 C61 -1.3(2)
> CIF C64 C65 C66 C661 175.22(13)
> CIF C62 C61 C66 C65 3.78(19)
> CIF P1 C61 C66 C65 -176.88(10)
> CIF C62 C61 C66 C661 -172.46(13)
> CIF P1 C61 C66 C661 6.88(17)
> CIF C1 P1 C71 C72 52.71(11)
> CIF C61 P1 C71 C72 -74.48(11)
> CIF C8 P1 C71 C72 156.40(10)
> CIF C1 P1 C71 C76 -125.26(11)
> CIF C61 P1 C71 C76 107.55(11)
> CIF C8 P1 C71 C76 -21.57(13)
> CIF C76 C71 C72 C73 3.66(19)
> CIF P1 C71 C72 C73 -174.38(10)
> CIF C76 C71 C72 C721 -172.88(13)
> CIF P1 C71 C72 C721 9.07(18)
> CIF C71 C72 C73 C74 -1.6(2)
> CIF C721 C72 C73 C74 175.20(14)
> CIF C72 C73 C74 C75 -1.2(2)
> CIF C72 C73 C74 C741 -178.66(14)
> CIF C73 C74 C75 C76 2.0(2)
> CIF C741 C74 C75 C76 179.51(14)
> CIF C74 C75 C76 C71 0.0(2)
> CIF C74 C75 C76 C761 -177.93(14)
> CIF C72 C71 C76 C75 -2.86(19)
> CIF P1 C71 C76 C75 175.08(10)
> CIF C72 C71 C76 C761 174.85(14)
> CIF P1 C71 C76 C761 -7.2(2)
> CIF C41 Al1 O1 C8 -99.34(10)
> CIF C51 Al1 O1 C8 135.60(10)
> CIF C1 Al1 O1 C8 14.12(10)
> CIF Al1 O1 C8 C81 145.48(10)
> CIF Al1 O1 C8 P1 -35.85(12)
> CIF C1 P1 C8 O1 38.97(9)
> CIF C71 P1 C8 O1 -69.24(10)
> CIF C61 P1 C8 O1 162.81(8)
> CIF C1 P1 C8 C81 -142.48(12)
> CIF C71 P1 C8 C81 109.32(12)
> CIF C61 P1 C8 C81 -18.64(14)
> CIF O1 C8 C81 C82 -3.20(19)
> CIF P1 C8 C81 C82 178.43(10)
> CIF O1 C8 C81 C86 174.49(12)
> CIF P1 C8 C81 C86 -3.9(2)
> CIF C8 C81 C82 C83 172.01(13)
> CIF C86 C81 C82 C83 -5.91(19)
> CIF C81 C82 C83 C84 -1.9(2)
> CIF C82 C83 C84 C85 9.2(2)
> CIF C82 C83 C84 C91 -117.99(16)
> CIF C83 C84 C85 C86 -9.7(2)
> CIF C91 C84 C85 C86 117.42(16)
> CIF C84 C85 C86 C81 2.8(2)
> CIF C8 C81 C86 C85 -172.29(14)
> CIF C82 C81 C86 C85 5.5(2)
> CIF C85 C84 C91 C912 57.88(17)
> CIF C83 C84 C91 C912 -175.84(14)
> CIF C85 C84 C91 C911 -62.62(16)
> CIF C83 C84 C91 C911 63.66(17)
> CIF C85 C84 C91 C913 176.63(14)
> CIF C83 C84 C91 C913 -57.09(18)
> CIF C05 C01 C02 C03 30.5(8)
> CIF C01 C02 C03 C04 -12.1(9)
> CIF C02 C03 C04 C05 -11.3(9)
> CIF C03 C04 C05 C01 30.2(8)
> CIF C02 C01 C05 C04 -37.4(8)
> CIF C05A C01A C02A C03A 13.9(14)
> CIF C01A C02A C03A C04A 10.0(14)
> CIF C02A C03A C04A C05A -29.4(14)
> CIF C02A C01A C05A C04A -32.4(14)
> CIF C03A C04A C05A C01A 39.3(15)
> CIF data_compound_7
> CIF _chemical_formula_sum 'C30 H48 Al2 N2 O2'
> CIF _chemical_formula_weight 522.66
> CIF _chemical_name_systematic
> CIF ;
> CIF ?
> CIF ;
> CIF _space_group_IT_number 14
> CIF _space_group_name_Hall '-P 2ybc'
> CIF _space_group_name_H-M_alt 'P 1 21/c 1'
> CIF _symmetry_cell_setting monoclinic
> CIF _symmetry_space_group_name_H-M 'P 1 21/c 1'
> CIF _atom_sites_solution_hydrogens geom
> CIF _atom_sites_solution_primary direct
> CIF _atom_sites_solution_secondary difmap
> CIF _audit_creation_method SHELXL-97
> CIF _cell_angle_alpha 90.00
> CIF _cell_angle_beta 104.829(3)
> CIF _cell_angle_gamma 90.00
> CIF _cell_formula_units_Z 2
> CIF _cell_length_a 8.1728(4)
> CIF _cell_length_b 16.6678(7)
> CIF _cell_length_c 11.8972(6)
> CIF _cell_measurement_reflns_used 4320
> CIF _cell_measurement_temperature 153(2)
> CIF _cell_measurement_theta_max 71.92
> CIF _cell_measurement_theta_min 4.67
> CIF _cell_volume 1566.69(13)
> CIF _computing_cell_refinement 'Bruker SAINT+'
> CIF _computing_data_collection 'Bruker SMART'
> CIF _computing_data_reduction 'Bruker SHELXTL'
> CIF _computing_molecular_graphics 'Bruker SHELXTL'
> CIF _computing_publication_material 'Bruker SHELXTL'
> CIF _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
> CIF _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
> CIF _diffrn_ambient_temperature 153(2)
> CIF _diffrn_measured_fraction_theta_full 0.964
> CIF _diffrn_measured_fraction_theta_max 0.964
> CIF _diffrn_measurement_device_type 'CCD area detector'
> CIF _diffrn_measurement_method 'omega scans'
> CIF _diffrn_radiation_monochromator graphite
> CIF _diffrn_radiation_source 'rotating anode'
> CIF _diffrn_radiation_type CuK\a
> CIF _diffrn_radiation_wavelength 1.54178
> CIF _diffrn_reflns_av_R_equivalents 0.1230
> CIF _diffrn_reflns_av_sigmaI/netI 0.0759
> CIF _diffrn_reflns_limit_h_max 8
> CIF _diffrn_reflns_limit_h_min -9
> CIF _diffrn_reflns_limit_k_max 20
> CIF _diffrn_reflns_limit_k_min -20
> CIF _diffrn_reflns_limit_l_max 12
> CIF _diffrn_reflns_limit_l_min -14
> CIF _diffrn_reflns_number 8747
> CIF _diffrn_reflns_theta_full 67.98
> CIF _diffrn_reflns_theta_max 67.98
> CIF _diffrn_reflns_theta_min 4.67
> CIF _exptl_absorpt_coefficient_mu 1.037
> CIF _exptl_absorpt_correction_T_max 0.9404
> CIF _exptl_absorpt_correction_T_min 0.8517
> CIF _exptl_absorpt_correction_type empirical
> CIF _exptl_absorpt_process_details SADABS
> CIF _exptl_crystal_colour colourless
> CIF _exptl_crystal_density_diffrn 1.108
> CIF _exptl_crystal_density_method 'not measured'
> CIF _exptl_crystal_description block
> CIF _exptl_crystal_F_000 568
> CIF _exptl_crystal_size_max 0.16
> CIF _exptl_crystal_size_mid 0.09
> CIF _exptl_crystal_size_min 0.06
> CIF _refine_diff_density_max 0.337
> CIF _refine_diff_density_min -0.271
> CIF _refine_diff_density_rms
> CIF '0.047 ================================================================================================================================='
> CIF _refine_ls_extinction_method none
> CIF _refine_ls_goodness_of_fit_ref 1.065
> CIF _refine_ls_hydrogen_treatment mixed
> CIF _refine_ls_matrix_type full
> CIF _refine_ls_number_parameters 198
> CIF _refine_ls_number_reflns 2755
> CIF _refine_ls_number_restraints 42
> CIF _refine_ls_restrained_S_all 1.081
> CIF _refine_ls_R_factor_all 0.0531
> CIF _refine_ls_R_factor_gt 0.0442
> CIF _refine_ls_shift/su_max 0.000
> CIF _refine_ls_shift/su_mean 0.000
> CIF _refine_ls_structure_factor_coef Fsqd
> CIF _refine_ls_weighting_details
> CIF 'calc w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.0017P] where P=(Fo^2^+2Fc^2^)/3'
> CIF _refine_ls_weighting_scheme calc
> CIF _refine_ls_wR_factor_gt 0.1224
> CIF _refine_ls_wR_factor_ref 0.1277
> CIF _reflns_number_gt 2263
> CIF _reflns_number_total 2755
> CIF _reflns_threshold_expression >2sigma(I)
> CIF _cod_data_source_file om400620h_si_001.cif
> CIF _cod_data_source_block compound_7
> CIF _cod_original_sg_symbol_H-M P21/c
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF 'x, y, z'
> CIF '-x, y+1/2, -z+1/2'
> CIF '-x, -y, -z'
> CIF 'x, -y-1/2, z-1/2'
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_type_symbol
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_U_iso_or_equiv
> CIF _atom_site_adp_type
> CIF _atom_site_occupancy
> CIF _atom_site_symmetry_multiplicity
> CIF _atom_site_calc_flag
> CIF _atom_site_refinement_flags
> CIF _atom_site_disorder_assembly
> CIF _atom_site_disorder_group
> CIF Al1 Al 0.47534(6) 0.01308(3) 0.17113(4) 0.02676(19) Uani 1 1 d . . .
> CIF O1 O 0.64853(15) 0.03896(7) -0.04640(11) 0.0326(3) Uani 1 1 d . . .
> CIF C1 C 0.6600(2) 0.09897(9) 0.02210(14) 0.0271(4) Uani 1 1 d . . .
> CIF C21 C 0.7494(2) 0.17206(9) -0.00298(14) 0.0263(4) Uani 1 1 d . . .
> CIF C22 C 0.8403(2) 0.16864(11) -0.08739(16) 0.0364(4) Uani 1 1 d . . .
> CIF H22 H 0.8422 0.1198 -0.1297 0.044 Uiso 1 1 calc R . .
> CIF C23 C 0.9276(2) 0.23491(11) -0.11061(18) 0.0412(5) Uani 1 1 d . . .
> CIF H23 H 0.9903 0.2318 -0.1686 0.049 Uiso 1 1 calc R . .
> CIF C24 C 0.9251(2) 0.30549(10) -0.05089(19) 0.0396(5) Uani 1 1 d . . .
> CIF H24 H 0.9860 0.3515 -0.0670 0.048 Uiso 1 1 calc R . .
> CIF C25 C 0.8348(3) 0.30975(10) 0.0322(2) 0.0433(5) Uani 1 1 d . . .
> CIF H25 H 0.8330 0.3589 0.0739 0.052 Uiso 1 1 calc R . .
> CIF C26 C 0.7468(2) 0.24377(10) 0.05566(16) 0.0349(4) Uani 1 1 d . . .
> CIF H26 H 0.6833 0.2476 0.1131 0.042 Uiso 1 1 calc R . .
> CIF N1 N 0.5999(2) 0.09437(9) 0.11354(14) 0.0349(4) Uani 1 1 d . . .
> CIF H1 H 0.617(3) 0.1333(13) 0.155(2) 0.047(6) Uiso 1 1 d . . .
> CIF C3 C 0.6432(2) -0.06172(11) 0.26704(16) 0.0371(4) Uani 1 1 d D . .
> CIF C31 C 0.7448(4) -0.10443(16) 0.1926(2) 0.0696(8) Uani 1 1 d D . .
> CIF H31A H 0.8329 -0.1360 0.2418 0.084 Uiso 1 1 calc R . .
> CIF H31B H 0.7942 -0.0652 0.1520 0.084 Uiso 1 1 calc R . .
> CIF H31C H 0.6709 -0.1388 0.1373 0.084 Uiso 1 1 calc R . .
> CIF C32 C 0.7692(3) -0.01430(13) 0.3609(2) 0.0539(6) Uani 1 1 d D . .
> CIF H32A H 0.7102 0.0113 0.4112 0.065 Uiso 1 1 calc R . .
> CIF H32B H 0.8234 0.0256 0.3248 0.065 Uiso 1 1 calc R . .
> CIF H32C H 0.8530 -0.0501 0.4055 0.065 Uiso 1 1 calc R . .
> CIF C33 C 0.5642(3) -0.12655(15) 0.3270(2) 0.0657(7) Uani 1 1 d D . .
> CIF H33A H 0.4886 -0.1587 0.2694 0.079 Uiso 1 1 calc R . .
> CIF H33B H 0.5024 -0.1018 0.3763 0.079 Uiso 1 1 calc R . .
> CIF H33C H 0.6518 -0.1600 0.3729 0.079 Uiso 1 1 calc R . .
> CIF C4 C 0.3168(2) 0.07702(11) 0.23795(17) 0.0373(4) Uani 1 1 d D . .
> CIF C41 C 0.4169(18) 0.1318(8) 0.3343(11) 0.068(4) Uani 0.482(13) 1 d PDU A 1
> CIF H41A H 0.4882 0.1666 0.3033 0.081 Uiso 0.482(13) 1 calc PR A 1
> CIF H41B H 0.4855 0.0998 0.3956 0.081 Uiso 0.482(13) 1 calc PR A 1
> CIF H41C H 0.3398 0.1635 0.3646 0.081 Uiso 0.482(13) 1 calc PR A 1
> CIF C42 C 0.2260(12) 0.1385(6) 0.1377(6) 0.070(3) Uani 0.482(13) 1 d PDU A 1
> CIF H42A H 0.3102 0.1663 0.1093 0.084 Uiso 0.482(13) 1 calc PR A 1
> CIF H42B H 0.1609 0.1766 0.1687 0.084 Uiso 0.482(13) 1 calc PR A 1
> CIF H42C H 0.1525 0.1095 0.0751 0.084 Uiso 0.482(13) 1 calc PR A 1
> CIF C43 C 0.1833(17) 0.0325(6) 0.2724(16) 0.113(6) Uani 0.482(13) 1 d PDU A 1
> CIF H43A H 0.1280 -0.0027 0.2105 0.135 Uiso 0.482(13) 1 calc PR A 1
> CIF H43B H 0.1023 0.0695 0.2886 0.135 Uiso 0.482(13) 1 calc PR A 1
> CIF H43C H 0.2320 0.0015 0.3408 0.135 Uiso 0.482(13) 1 calc PR A 1
> CIF C4A C 0.3970(13) 0.1465(6) 0.3126(10) 0.047(2) Uani 0.518(13) 1 d PDU A 2
> CIF H4A1 H 0.4984 0.1288 0.3674 0.056 Uiso 0.518(13) 1 calc PR A 2
> CIF H4A2 H 0.3193 0.1673 0.3538 0.056 Uiso 0.518(13) 1 calc PR A 2
> CIF H4A3 H 0.4245 0.1879 0.2644 0.056 Uiso 0.518(13) 1 calc PR A 2
> CIF C4B C 0.1611(9) 0.1000(5) 0.1471(5) 0.0555(18) Uani 0.518(13) 1 d PDU A 2
> CIF H4B1 H 0.1200 0.0544 0.0988 0.067 Uiso 0.518(13) 1 calc PR A 2
> CIF H4B2 H 0.1875 0.1425 0.1002 0.067 Uiso 0.518(13) 1 calc PR A 2
> CIF H4B3 H 0.0758 0.1178 0.1838 0.067 Uiso 0.518(13) 1 calc PR A 2
> CIF C4C C 0.2519(8) 0.0201(4) 0.3246(5) 0.0438(14) Uani 0.518(13) 1 d PDU A 2
> CIF H4C1 H 0.3461 0.0040 0.3869 0.053 Uiso 0.518(13) 1 calc PR A 2
> CIF H4C2 H 0.1993 -0.0265 0.2834 0.053 Uiso 0.518(13) 1 calc PR A 2
> CIF H4C3 H 0.1712 0.0485 0.3558 0.053 Uiso 0.518(13) 1 calc PR A 2
> CIF loop_
> CIF _atom_site_aniso_label
> CIF _atom_site_aniso_U_11
> CIF _atom_site_aniso_U_22
> CIF _atom_site_aniso_U_33
> CIF _atom_site_aniso_U_23
> CIF _atom_site_aniso_U_13
> CIF _atom_site_aniso_U_12
> CIF Al1 0.0356(3) 0.0246(3) 0.0237(3) -0.0013(2) 0.0143(2) -0.0020(2)
> CIF O1 0.0399(7) 0.0287(6) 0.0316(7) -0.0065(5) 0.0135(5) -0.0044(5)
> CIF C1 0.0301(8) 0.0266(8) 0.0248(8) -0.0012(7) 0.0073(6) -0.0012(7)
> CIF C21 0.0288(8) 0.0256(8) 0.0241(8) 0.0016(7) 0.0062(6) -0.0012(7)
> CIF C22 0.0463(11) 0.0332(9) 0.0342(10) -0.0041(8) 0.0188(8) -0.0049(8)
> CIF C23 0.0457(11) 0.0421(10) 0.0420(11) 0.0044(9) 0.0224(8) -0.0046(9)
> CIF C24 0.0428(11) 0.0301(9) 0.0487(12) 0.0074(9) 0.0167(9) -0.0049(8)
> CIF C25 0.0582(12) 0.0243(8) 0.0514(13) -0.0037(9) 0.0214(10) -0.0050(8)
> CIF C26 0.0435(10) 0.0300(8) 0.0363(10) -0.0032(8) 0.0193(8) -0.0028(8)
> CIF N1 0.0503(9) 0.0279(7) 0.0323(8) -0.0072(7) 0.0213(7) -0.0109(7)
> CIF C3 0.0482(11) 0.0329(9) 0.0300(10) -0.0003(8) 0.0095(8) 0.0062(8)
> CIF C31 0.0816(17) 0.0771(17) 0.0494(14) -0.0023(13) 0.0152(12) 0.0453(15)
> CIF C32 0.0546(13) 0.0487(12) 0.0504(14) -0.0030(11) -0.0011(10) 0.0063(10)
> CIF C33 0.0749(16) 0.0538(13) 0.0591(15) 0.0255(12) 0.0000(12) -0.0051(12)
> CIF C4 0.0407(10) 0.0397(10) 0.0352(10) -0.0087(8) 0.0167(8) 0.0015(8)
> CIF C41 0.077(5) 0.069(7) 0.054(5) -0.030(5) 0.012(4) 0.033(4)
> CIF C42 0.058(4) 0.089(6) 0.061(4) -0.013(4) 0.009(3) 0.040(4)
> CIF C43 0.106(9) 0.056(4) 0.226(16) -0.042(7) 0.134(10) -0.018(5)
> CIF C4A 0.047(4) 0.032(3) 0.068(5) -0.011(3) 0.028(3) -0.001(3)
> CIF C4B 0.053(3) 0.073(4) 0.040(3) -0.001(3) 0.012(2) 0.024(3)
> CIF C4C 0.049(3) 0.048(3) 0.047(3) -0.002(2) 0.034(2) 0.006(2)
> CIF loop_
> CIF _atom_type_symbol
> CIF _atom_type_description
> CIF _atom_type_scat_dispersion_real
> CIF _atom_type_scat_dispersion_imag
> CIF _atom_type_scat_source
> CIF C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
> CIF loop_
> CIF _geom_angle_atom_site_label_1
> CIF _geom_angle_atom_site_label_2
> CIF _geom_angle_atom_site_label_3
> CIF _geom_angle
> CIF _geom_angle_site_symmetry_1
> CIF _geom_angle_site_symmetry_3
> CIF O1 Al1 N1 106.53(7) 3_655 .
> CIF O1 Al1 C3 109.45(7) 3_655 .
> CIF N1 Al1 C3 107.23(8) . .
> CIF O1 Al1 C4 107.58(7) 3_655 .
> CIF N1 Al1 C4 102.88(7) . .
> CIF C3 Al1 C4 122.07(8) . .
> CIF C1 O1 Al1 147.20(12) . 3_655
> CIF O1 C1 N1 120.23(15) . .
> CIF O1 C1 C21 118.17(14) . .
> CIF N1 C1 C21 121.55(14) . .
> CIF C26 C21 C22 118.47(15) . .
> CIF C26 C21 C1 122.21(14) . .
> CIF C22 C21 C1 119.32(15) . .
> CIF C23 C22 C21 120.61(17) . .
> CIF C23 C22 H22 119.7 . .
> CIF C21 C22 H22 119.7 . .
> CIF C24 C23 C22 120.24(17) . .
> CIF C24 C23 H23 119.9 . .
> CIF C22 C23 H23 119.9 . .
> CIF C23 C24 C25 119.67(16) . .
> CIF C23 C24 H24 120.2 . .
> CIF C25 C24 H24 120.2 . .
> CIF C24 C25 C26 120.42(17) . .
> CIF C24 C25 H25 119.8 . .
> CIF C26 C25 H25 119.8 . .
> CIF C25 C26 C21 120.59(16) . .
> CIF C25 C26 H26 119.7 . .
> CIF C21 C26 H26 119.7 . .
> CIF C1 N1 Al1 133.21(13) . .
> CIF C1 N1 H1 114.8(16) . .
> CIF Al1 N1 H1 112.0(16) . .
> CIF C33 C3 C32 108.12(18) . .
> CIF C33 C3 C31 107.31(19) . .
> CIF C32 C3 C31 107.35(18) . .
> CIF C33 C3 Al1 113.60(14) . .
> CIF C32 C3 Al1 109.39(12) . .
> CIF C31 C3 Al1 110.85(14) . .
> CIF C3 C31 H31A 109.5 . .
> CIF C3 C31 H31B 109.5 . .
> CIF H31A C31 H31B 109.5 . .
> CIF C3 C31 H31C 109.5 . .
> CIF H31A C31 H31C 109.5 . .
> CIF H31B C31 H31C 109.5 . .
> CIF C3 C32 H32A 109.5 . .
> CIF C3 C32 H32B 109.5 . .
> CIF H32A C32 H32B 109.5 . .
> CIF C3 C32 H32C 109.5 . .
> CIF H32A C32 H32C 109.5 . .
> CIF H32B C32 H32C 109.5 . .
> CIF C3 C33 H33A 109.5 . .
> CIF C3 C33 H33B 109.5 . .
> CIF H33A C33 H33B 109.5 . .
> CIF C3 C33 H33C 109.5 . .
> CIF H33A C33 H33C 109.5 . .
> CIF H33B C33 H33C 109.5 . .
> CIF C43 C4 C4B 76.9(6) . .
> CIF C43 C4 C4A 117.9(7) . .
> CIF C4B C4 C4A 113.1(5) . .
> CIF C43 C4 C41 112.8(8) . .
> CIF C4B C4 C41 125.6(6) . .
> CIF C4A C4 C41 13.7(9) . .
> CIF C43 C4 C4C 28.1(7) . .
> CIF C4B C4 C4C 105.0(4) . .
> CIF C4A C4 C4C 104.1(5) . .
> CIF C41 C4 C4C 94.2(6) . .
> CIF C43 C4 C42 107.2(6) . .
> CIF C4B C4 C42 31.9(3) . .
> CIF C4A C4 C42 89.8(6) . .
> CIF C41 C4 C42 103.5(6) . .
> CIF C4C C4 C42 134.1(4) . .
> CIF C43 C4 Al1 116.7(4) . .
> CIF C4B C4 Al1 111.6(2) . .
> CIF C4A C4 Al1 114.7(4) . .
> CIF C41 C4 Al1 109.9(6) . .
> CIF C4C C4 Al1 107.4(3) . .
> CIF C42 C4 Al1 105.6(3) . .
> CIF C4 C41 H41A 109.5 . .
> CIF C4 C41 H41B 109.5 . .
> CIF H41A C41 H41B 109.5 . .
> CIF C4 C41 H41C 109.5 . .
> CIF H41A C41 H41C 109.5 . .
> CIF H41B C41 H41C 109.5 . .
> CIF C4 C42 H42A 109.5 . .
> CIF C4 C42 H42B 109.5 . .
> CIF H42A C42 H42B 109.5 . .
> CIF C4 C42 H42C 109.5 . .
> CIF H42A C42 H42C 109.5 . .
> CIF H42B C42 H42C 109.5 . .
> CIF C4 C43 H43A 109.5 . .
> CIF C4 C43 H43B 109.5 . .
> CIF H43A C43 H43B 109.5 . .
> CIF C4 C43 H43C 109.5 . .
> CIF H43A C43 H43C 109.5 . .
> CIF H43B C43 H43C 109.5 . .
> CIF C4 C4A H4A1 109.5 . .
> CIF C4 C4A H4A2 109.5 . .
> CIF H4A1 C4A H4A2 109.5 . .
> CIF C4 C4A H4A3 109.5 . .
> CIF H4A1 C4A H4A3 109.5 . .
> CIF H4A2 C4A H4A3 109.5 . .
> CIF C4 C4B H4B1 109.5 . .
> CIF C4 C4B H4B2 109.5 . .
> CIF H4B1 C4B H4B2 109.5 . .
> CIF C4 C4B H4B3 109.5 . .
> CIF H4B1 C4B H4B3 109.5 . .
> CIF H4B2 C4B H4B3 109.5 . .
> CIF C4 C4C H4C1 109.5 . .
> CIF C4 C4C H4C2 109.5 . .
> CIF H4C1 C4C H4C2 109.5 . .
> CIF C4 C4C H4C3 109.5 . .
> CIF H4C1 C4C H4C3 109.5 . .
> CIF H4C2 C4C H4C3 109.5 . .
> CIF loop_
> CIF _geom_bond_atom_site_label_1
> CIF _geom_bond_atom_site_label_2
> CIF _geom_bond_distance
> CIF _geom_bond_site_symmetry_2
> CIF Al1 O1 1.7918(13) 3_655
> CIF Al1 N1 1.9233(15) .
> CIF Al1 C3 1.9844(19) .
> CIF Al1 C4 1.9932(17) .
> CIF O1 C1 1.2783(19) .
> CIF O1 Al1 1.7918(13) 3_655
> CIF C1 N1 1.305(2) .
> CIF C1 C21 1.489(2) .
> CIF C21 C26 1.387(2) .
> CIF C21 C22 1.395(2) .
> CIF C22 C23 1.381(2) .
> CIF C22 H22 0.9600 .
> CIF C23 C24 1.377(3) .
> CIF C23 H23 0.9600 .
> CIF C24 C25 1.379(3) .
> CIF C24 H24 0.9600 .
> CIF C25 C26 1.381(2) .
> CIF C25 H25 0.9600 .
> CIF C26 H26 0.9600 .
> CIF N1 H1 0.81(2) .
> CIF C3 C33 1.526(3) .
> CIF C3 C32 1.530(3) .
> CIF C3 C31 1.536(3) .
> CIF C31 H31A 0.9599 .
> CIF C31 H31B 0.9599 .
> CIF C31 H31C 0.9599 .
> CIF C32 H32A 0.9599 .
> CIF C32 H32B 0.9599 .
> CIF C32 H32C 0.9599 .
> CIF C33 H33A 0.9599 .
> CIF C33 H33B 0.9599 .
> CIF C33 H33C 0.9599 .
> CIF C4 C43 1.462(7) .
> CIF C4 C4B 1.494(6) .
> CIF C4 C4A 1.505(8) .
> CIF C4 C41 1.529(9) .
> CIF C4 C4C 1.588(6) .
> CIF C4 C42 1.604(7) .
> CIF C41 H41A 0.9600 .
> CIF C41 H41B 0.9600 .
> CIF C41 H41C 0.9600 .
> CIF C42 H42A 0.9600 .
> CIF C42 H42B 0.9600 .
> CIF C42 H42C 0.9600 .
> CIF C43 H43A 0.9600 .
> CIF C43 H43B 0.9600 .
> CIF C43 H43C 0.9600 .
> CIF C4A H4A1 0.9600 .
> CIF C4A H4A2 0.9600 .
> CIF C4A H4A3 0.9600 .
> CIF C4B H4B1 0.9600 .
> CIF C4B H4B2 0.9600 .
> CIF C4B H4B3 0.9600 .
> CIF C4C H4C1 0.9600 .
> CIF C4C H4C2 0.9600 .
> CIF C4C H4C3 0.9600 .
> CIF loop_
> CIF _geom_torsion_atom_site_label_1
> CIF _geom_torsion_atom_site_label_2
> CIF _geom_torsion_atom_site_label_3
> CIF _geom_torsion_atom_site_label_4
> CIF _geom_torsion
> CIF _geom_torsion_site_symmetry_1
> CIF Al1 O1 C1 N1 88.2(2) 3_655
> CIF Al1 O1 C1 C21 -94.2(2) 3_655
> CIF O1 C1 C21 C26 170.33(17) .
> CIF N1 C1 C21 C26 -12.1(3) .
> CIF O1 C1 C21 C22 -10.3(2) .
> CIF N1 C1 C21 C22 167.24(17) .
> CIF C26 C21 C22 C23 0.9(3) .
> CIF C1 C21 C22 C23 -178.50(16) .
> CIF C21 C22 C23 C24 -0.3(3) .
> CIF C22 C23 C24 C25 -0.1(3) .
> CIF C23 C24 C25 C26 -0.1(3) .
> CIF C24 C25 C26 C21 0.7(3) .
> CIF C22 C21 C26 C25 -1.1(3) .
> CIF C1 C21 C26 C25 178.32(17) .
> CIF O1 C1 N1 Al1 -4.4(3) .
> CIF C21 C1 N1 Al1 178.16(13) .
> CIF O1 Al1 N1 C1 -30.3(2) 3_655
> CIF C3 Al1 N1 C1 86.79(19) .
> CIF C4 Al1 N1 C1 -143.33(18) .
> CIF O1 Al1 C3 C33 -69.24(16) 3_655
> CIF N1 Al1 C3 C33 175.58(15) .
> CIF C4 Al1 C3 C33 57.57(18) .
> CIF O1 Al1 C3 C32 169.85(13) 3_655
> CIF N1 Al1 C3 C32 54.68(15) .
> CIF C4 Al1 C3 C32 -63.33(16) .
> CIF O1 Al1 C3 C31 51.67(17) 3_655
> CIF N1 Al1 C3 C31 -63.51(17) .
> CIF C4 Al1 C3 C31 178.48(15) .
> CIF O1 Al1 C4 C43 57.9(9) 3_655
> CIF N1 Al1 C4 C43 170.1(9) .
> CIF C3 Al1 C4 C43 -69.7(9) .
> CIF O1 Al1 C4 C4B -27.9(4) 3_655
> CIF N1 Al1 C4 C4B 84.3(4) .
> CIF C3 Al1 C4 C4B -155.6(4) .
> CIF O1 Al1 C4 C4A -158.2(5) 3_655
> CIF N1 Al1 C4 C4A -46.0(5) .
> CIF C3 Al1 C4 C4A 74.1(5) .
> CIF O1 Al1 C4 C41 -172.1(6) 3_655
> CIF N1 Al1 C4 C41 -59.9(6) .
> CIF C3 Al1 C4 C41 60.3(6) .
> CIF O1 Al1 C4 C4C 86.6(3) 3_655
> CIF N1 Al1 C4 C4C -161.1(3) .
> CIF C3 Al1 C4 C4C -41.0(3) .
> CIF O1 Al1 C4 C42 -61.1(5) 3_655
> CIF N1 Al1 C4 C42 51.2(5) .
> CIF C3 Al1 C4 C42 171.3(5) .
tests/cases/cod_predeposition_check_020.opt: FAILED:
1,353c1,128
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/1YGG.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/1YGG.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data name '_atom_site_uiso_or_equiv' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, the data block does not contain symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, no unit cell information found -- cannot compute cell volume.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, recommended data item '_chemical_formula_sum' was not found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, no symmetry information found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, the space group symmetry operation list was not provided.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, no space group symbol to check cell constraints.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp: NOTE, 8 WARNING(s) encountered.
< scripts/cod_predeposition_check: cif_cod_check encountered 8 warning(s).
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/cases.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/cases.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp data_ctrl_z: NOTE, DOS EOF symbol ^Z was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp data_ctrl_z: NOTE, DOS EOF symbol ^Z was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp data_ctrl_z: NOTE, DOS EOF symbol ^Z was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp: NOTE, 3 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp data_ctrl_z: NOTE, non-ascii symbols encountered in the text field -- replaced with XML entities.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_block_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_block_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp(3,17) data_block: ERROR, incorrect CIF syntax.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp: ERROR, 2 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp(10) data_block4: WARNING, zero-length data block name detected -- ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp(6) data_some_great_block#comment_and_here_we_assume,_that: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp(2) data_block: WARNING, zero-length data block name detected -- ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp(3,17) data_block: ERROR, incorrect CIF syntax.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: ERROR, 2 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/dollar.inp(2,6) data_dollar: ERROR, dollar symbol ('$') must not start an unquoted string.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/dollar.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/dollar.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_01.inp(3) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_01.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(3) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(4) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(5) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(6) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(7) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp: ERROR, 5 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(22) data_duplicate: WARNING, tag _chemical_formula_weight appears more than once with the same value '2604.88'.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(3) data_duplicate: ERROR, tag _same_line appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(6) data_duplicate: ERROR, tag _different_lines appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(13) data_duplicate: ERROR, tag _separated_by_spaces appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(19) data_duplicate: ERROR, tag _inloop_tag appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp: ERROR, 4 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/empty_data_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/empty_data_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp data_entities: NOTE, non-ascii symbols encountered in the text field -- replaced with XML entities.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_comment_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_comment_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_comment_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_02.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_03.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_loop_01.inp(9,9) data_wrong_loop: ERROR, wrong number of elements in the loop starting at line 3.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_loop_01.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_loop_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp: NOTE, 3 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_02.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_03.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_03.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_04.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_04.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_04.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_02.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp data_t132: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp: ERROR, end of file encountered while in text field starting in line 9, possible runaway closing semicolon (';').
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_wspace_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_wspace_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_wspace_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp data_extra: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/file_wo_wspaces.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/file_wo_wspaces.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/float_mis-increase_lexer_position.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/float_mis-increase_lexer_position.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folded_title.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folded_title.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folding.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folding.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_01.inp(2,1): ERROR, GLOBAL_ symbol detected -- it is not acceptable in CIF v1.1.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_01.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp(2) data_asoads_global_somedasa: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_03.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp: NOTE, no data block heading (i.e. data_somecif) found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp: NOTE, no data block heading (i.e. data_somecif) found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: NOTE, no data block heading (i.e. data_somecif) found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: NOTE, 2 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/line-number-test.inp(15) data_line_number: ERROR, tag _duplicate appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/line-number-test.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/line-number-test.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp: NOTE, 3 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp: NOTE, 3 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_dquoted_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_dquoted_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp data_floatlexer: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp(9,22) data_floatlexer: ERROR, incorrect CIF syntax.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: ERROR, 2 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_squoted_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_squoted_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_unquoted_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_unquoted_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp data_entities: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-empty-lines.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-empty-lines.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp data_multi: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp: NOTE, 2 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp(3) data_multitag: ERROR, tag _tag appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp(4) data_multitag: ERROR, tag _tag appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp: ERROR, 2 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/newline.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/newline.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp(2,19): NOTE, unallowed symbol in CIF comment was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp(3,31): NOTE, unallowed symbol in CIF comment was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp: NOTE, 2 NOTE(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, the data block does not contain symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, no unit cell information found -- cannot compute cell volume.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, recommended data item '_chemical_formula_sum' was not found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, data item '_journal_name_full' was not found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, data item '_publ_section_title' was not found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, neither data item '_journal_year' nor data item '_journal_volume' was found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, neither data item '_journal_page_first' nor data item '_journal_article_reference' was found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, no symmetry information found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, the space group symmetry operation list was not provided.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, no space group symbol to check cell constraints.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp: NOTE, 8 WARNING(s) encountered.
< scripts/cod_predeposition_check: cif_cod_check encountered 8 warning(s).
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp data_non_ascii: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_02.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp data_seasea: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(2,1): ERROR, GLOBAL_ symbol detected -- it is not acceptable in CIF v1.1.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(3,14) data_seasea: ERROR, GLOBAL_ symbol detected -- it is not acceptable in CIF v1.1.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(5,1) data_seasea: ERROR, incorrect CIF syntax.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: ERROR, compiler could not recover from errors, quitting now -- 3 error(s) detected.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: ERROR, 4 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sameline.inp(3) data_sameline: ERROR, tag _tag appears more than once.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sameline.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sameline.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp(15,1) data_loctag: ERROR, incorrect CIF syntax.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp: ERROR, 2 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/shift-precision.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/shift-precision.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp(1) data_more_than_one: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(1) data_spaces_without_quotes: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp data_spaces_without_quotes: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp data_spaces_without_quotes: NOTE, single-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp data_spaces_without_quotes: NOTE, double-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp data_spaces_without_quotes: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp data_spaces_without_quotes: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp data_spaces_without_quotes: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp: NOTE, 7 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp data_entities: NOTE, non-ascii symbols encountered in the text.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_01.inp(2,1): ERROR, STOP_ symbol detected -- it is not acceptable in CIF v1.1.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_01.inp: ERROR, 1 ERROR(s) encountered while parsing the file -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp(2) data_asoads_stop_somedasa: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_03.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/strange-multiline.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/strange-multiline.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp: NOTE, no data block heading (i.e. data_somecif) found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp: NOTE, 2 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_numbers_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_numbers_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp data_loctag: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp: NOTE, 2 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_wspace_lines_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_wspace_lines_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_01.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_01.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_03.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_03.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_03.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_04.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_04.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_04.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp data_unclosed: NOTE, double-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp data_unclosed: NOTE, single-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp data_unclosed: NOTE, single-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp data_unclosed: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp: NOTE, 4 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolded_title.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolded_title.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolding.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolding.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unprefix-test.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unprefix-test.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_01.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_01.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_02.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-newlines.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-newlines.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp(2,19): NOTE, unallowed symbol in CIF comment was encountered and ignored.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp data_(5): NOTE, single-quoted string is missing a closing quote -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp: NOTE, 1 NOTE(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/whitespace_02.inp(1): WARNING, stray CIF values at the beginning of the input file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/whitespace_02.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/whitespace_02.inp: ERROR, file became empty after filtering with cif_filter.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp data_no_quotes: NOTE, string with spaces without quotes -- fixed.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp: NOTE, 1 WARNING(s) encountered while parsing the file.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp: WARNING, no data blocks that contain coordinates found.
< scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp: ERROR, file became empty after filtering with cif_filter.
---
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/1YGG.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/1YGG.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp(12,1) data_9003354: WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data name '_atom_site_uiso_or_equiv' is not recognised.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, the data block does not contain symmetry operators.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, no unit cell information found -- cannot compute cell volume.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, unit cell summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data item '_chemical_formula_sum' is absent.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data item '_publ_section_title' is absent.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, no space group information found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, no Hall space group symbol found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, at least one of the lattice parameters has an undefined value -- cell volume could not be calculated.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, not enough data to estimate Z; cell volume undefined; crystal density undefined; molecular weight undefined -- assuming Z = 1.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/9003354-unexprected-loop-end.inp data_9003354: WARNING, unit cell summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/cases.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/cases.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp(8) data_ctrl_z: WARNING, DOS EOF symbol ^Z was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp(8) data_ctrl_z: WARNING, DOS EOF symbol ^Z was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp(8) data_ctrl_z: WARNING, DOS EOF symbol ^Z was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp(12) data_ctrl_z: WARNING, non-ascii symbols encountered in the text field -- replaced with XML entities:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/ctrl-z-inside-textfield.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_block_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_block_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp(3,17) data_block: ERROR, incorrect CIF syntax:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp(10) data_block4: WARNING, zero-length data block name detected -- ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp(6) data_some_great_block#comment_and_here_we_assume,_that: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp(2) data_block: WARNING, zero-length data block name detected -- ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp(3,17) data_block: ERROR, incorrect CIF syntax:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/data_string_error_04.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/dollar.inp(2,6) data_dollar: ERROR, dollar symbol ('$') must not start an unquoted string:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/dollar.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/dollar.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_01.inp(3) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(3) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(4) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(5) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(6) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp(7) data_duplicate_tags_01: ERROR, tag _tag1 appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate_tags_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(22) data_duplicate: WARNING, tag _chemical_formula_weight appears more than once with the same value '2604.88'.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(3) data_duplicate: ERROR, tag _same_line appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(6) data_duplicate: ERROR, tag _different_lines appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(13) data_duplicate: ERROR, tag _separated_by_spaces appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp(19) data_duplicate: ERROR, tag _inloop_tag appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/duplicate-tags.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/empty_data_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/empty_data_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp(5) data_entities: WARNING, non-ascii symbols encountered in the text field -- replaced with XML entities:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entities.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp(2,1): WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/entity-in-tag-name.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_comment_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_comment_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_comment_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_02.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_02.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_03.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_float_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_loop_01.inp(9,9) data_wrong_loop: ERROR, wrong number of elements in the loop starting at line 3:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_loop_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_loop_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp(5) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp(6) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp(8) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_missed_tag_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_02.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_02.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_03.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_03.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_04.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_04.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_pos_04.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_02.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_02.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp(3) data_t132: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_string_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp(9): ERROR, end of file encountered while in text field starting in line 9, possible runaway closing semicolon (';').scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_textfield_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_wspace_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_wspace_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/err_wspace_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp(3) data_extra: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/extra-values.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/file_wo_wspaces.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/file_wo_wspaces.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/float_mis-increase_lexer_position.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/float_mis-increase_lexer_position.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folded_title.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folded_title.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folding.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/folding.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_01.inp(2,1): ERROR, GLOBAL_ symbol detected -- it is not acceptable in CIF v1.1:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp(2) data_asoads_global_somedasa: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_03.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/global_errors_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp(1): WARNING, no data block heading (i.e. data_somecif) found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless_data.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp(1): WARNING, no data block heading (i.e. data_somecif) found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp(1): WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp(1): WARNING, no data block heading (i.e. data_somecif) found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/headerless-unquoted-string.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/line-number-test.inp(15) data_line_number: ERROR, tag _duplicate appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/line-number-test.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/line-number-test.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp(3) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp(4) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp(5) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp(3) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp(4) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp(5) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/local_tags_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_dquoted_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_dquoted_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp(8) data_floatlexer: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp(9,22) data_floatlexer: ERROR, incorrect CIF syntax:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_misparsing.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_squoted_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_squoted_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_unquoted_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/loop_unquoted_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp(3,1) data_entities: WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/missing-entity-quote.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-empty-lines.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-empty-lines.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp(2,1): WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp(2,8) data_multi: WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multi-non-ascii.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp(3) data_multitag: ERROR, tag _tag appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp(4) data_multitag: ERROR, tag _tag appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/multitag.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/newline.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/newline.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp(2,19): NOTE, unallowed symbol in CIF comment was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp(3,31): NOTE, unallowed symbol in CIF comment was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-comment.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp(5,1) data_non_ascii: WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, the data block does not contain symmetry operators.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, no unit cell information found -- cannot compute cell volume.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, unit cell summary formula could not be calculated -- cell length data item '_cell_length_a' was not found.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii.inp data_non_ascii: WARNING, data block does not contain fractional coordinates.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp(2,6) data_non_ascii: WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/non-ascii-values.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_02.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_02.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/precision_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(4) data_seasea: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(2,1): ERROR, GLOBAL_ symbol detected -- it is not acceptable in CIF v1.1:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(3,14) data_seasea: ERROR, GLOBAL_ symbol detected -- it is not acceptable in CIF v1.1:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp(5,1) data_seasea: ERROR, incorrect CIF syntax:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: ERROR, compiler could not recover from errors, quitting now -- 3 error(s) detected.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/reserved_tags_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sameline.inp(3) data_sameline: ERROR, tag _tag appears more than once.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sameline.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sameline.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp(15,1) data_loctag: ERROR, incorrect CIF syntax:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp: ERROR, compiler could not recover from errors, quitting now -- 1 error(s) detected.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/save_block_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/shift-precision.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/shift-precision.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp(1) data_more_than_one: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-in-dataname.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(1) data_spaces_without_quotes: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(2) data_spaces_without_quotes: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(3) data_spaces_without_quotes: WARNING, single-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(4) data_spaces_without_quotes: WARNING, double-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(6) data_spaces_without_quotes: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(9) data_spaces_without_quotes: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp(12) data_spaces_without_quotes: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/spaces-without-quotes.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp(2,27) data_entities: WARNING, non-ascii symbols encountered in the text:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/sqbr-entities.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_01.inp(2,1): ERROR, STOP_ symbol detected -- it is not acceptable in CIF v1.1:scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp(2) data_asoads_stop_somedasa: WARNING, the dataname apparently had spaces in it -- replaced spaces with underscores.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_03.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stop_errors_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/strange-multiline.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/strange-multiline.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/stray.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp(1): WARNING, no data block heading (i.e. data_somecif) found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tag_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp(4) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp(5) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_cif_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_numbers_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_numbers_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp(6) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp(7) data_loctag: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_sqbrack_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_wspace_lines_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/test_wspace_lines_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_01.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_01.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_02.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_03.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_03.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_03.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_04.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_04.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/tst_04.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp(3) data_unclosed: WARNING, double-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp(4) data_unclosed: WARNING, single-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp(6) data_unclosed: WARNING, single-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp(7) data_unclosed: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unclosed-quote.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolded_title.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolded_title.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolding.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unfolding.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unprefix-test.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unprefix-test.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_01.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_01.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_02.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/unquoted_str_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-newlines.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-newlines.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp(2,19): NOTE, unallowed symbol in CIF comment was encountered and ignored.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp(12) data_(5): WARNING, single-quoted string is missing a closing quote -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/weird-unclosed-quote.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/whitespace_02.inp(1): WARNING, stray CIF values at the beginning of the input file.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/whitespace_02.inp: WARNING, file seems to be empty.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/whitespace_02.inp: ERROR, file became empty after filtering with cif_filter.
> scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp(2) data_no_quotes: WARNING, string with spaces without quotes -- fixed.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp: WARNING, no data blocks that contain coordinates found.scripts/cod_predeposition_check: tests/inputs/cif-parser-tests/without-quotes.inp: ERROR, file became empty after filtering with cif_filter.
> CIF data_9003354
> CIF _cod_data_source_file 9003354-unexprected-loop-end.inp
> CIF _cod_data_source_block 9003354
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF _atom_site_occupancy
> CIF _atom_site_uiso_or_equiv
> CIF SiT1 0.30126 0.07249 0.04190 0.81400 0.01494
> CIF SiT1* -0.30126 -0.07249 -0.04190 0.81400 0.01494
> CIF SiT2 0.30343 0.30905 0.04570 0.81400 0.01672
> CIF SiT2´ -0.30343 -0.30905 -0.04570 0.81400 0.01672
> CIF SiT3 0.08719 0.38323 0.25000 0.81400 0.01355
> CIF data_non_ascii
> CIF _cod_data_source_file non-ascii.inp
> CIF _cod_data_source_block non_ascii
> CIF loop_
> CIF _atom_site_label
> CIF SiT1*
> CIF SiT2´
tests/cases/cod_predeposition_check_021.opt: FAILED:
2,11d1
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, data item '_symmetry_cell_setting' value 'Monoclinic' was changed to 'monoclinic' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, data item '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'. A new data item '_refine_ls_weighting_details' was created with the value set to 'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, name 'S. PHAN THANH' seems unusual.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, names should be written as 'First von Last', 'von Last, First', or 'von Last, Jr, First' (mind the case!).
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, name 'J. MARROT' seems unusual.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, name 'J. RENAUDIN' seems unusual.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif data_C5H17AlN2O8P2: NOTE, name 'V. MAISONNEUVE' seems unusual.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif: NOTE, 5 NOTE(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/1000000-fake-on-hold.cif: NOTE, 3 WARNING(s) encountered.
tests/cases/cod_predeposition_check_022.opt: FAILED:
1d0
< scripts/cod_predeposition_check: tests/inputs/Burford.cif: NOTE, 16 WARNING(s) encountered.
tests/cases/cod_predeposition_check_023.opt: FAILED:
2,12c2,3
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: WARNING, the data block does not contain symmetry operators.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: NOTE, data item '_refine_ls_weighting_scheme' value '2.90/[\s~2~(F)+0.001(F)~2~]' was changed to 'calc'. A new data item '_refine_ls_weighting_details' was created with the value set to 'w = 2.90/[\s~2~(F)+0.001(F)~2~]'.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: WARNING, the space group symmetry operation list was not provided.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: NOTE, data item '_refine_ls_R_factor_obs' value '0.15' is > 0.1.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: WARNING, data item '_refine_ls_goodness_of_fit_obs' value '5.05' lies outside the range [0.6, 4].
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: ERROR, data item '_refine_ls_shift/esd_max' value '0.57' is > 0.2.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: WARNING, data item '_refine_ls_wR_factor_obs' value '0.36' is > 0.35.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif: NOTE, 1 NOTE(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif: NOTE, 3 WARNING(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif: ERROR, 1 ERROR(s) encountered -- die on ERROR(s) requested.
< scripts/cod_predeposition_check: cif_cod_check encountered 5 warning(s).
---
> scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: WARNING, the data block does not contain symmetry operators.Use of uninitialized value in concatenation (.) or string at <script_name> line <line_no>.
> scripts/cod_predeposition_check: tests/inputs/2000373-merge-limits.cif data_2000373: WARNING, submitting author '' does not match any author in the data block author list ('Dapporto, P.', 'Paoli, P.', 'Sega, A.') -- will not deposit the structure, the prepublication structures and personal communications must be deposited by one of the authors.
tests/cases/cod_predeposition_check_024.opt: FAILED:
1,4c1,67
< scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, data name '_chemical_name' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, structure is published after 1969, but does not contain temperature factors.
< scripts/cod_predeposition_check: tests/inputs/04530.cif: NOTE, 1 WARNING(s) encountered.
< scripts/cod_predeposition_check: cif_cod_check encountered 1 warning(s).
---
> scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, data name '_chemical_name' is not recognised.scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
> scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, not enough data to estimate Z; crystal density undefined; molecular weight undefined -- assuming Z = 1.
> scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, data item '_cell_formula_units_Z' was not found -- the Z value will be estimated.
> scripts/cod_predeposition_check: tests/inputs/04530.cif data_global: WARNING, not enough data to estimate Z; crystal density undefined; molecular weight undefined -- assuming Z = 1.
> CIF data_global
> CIF loop_
> CIF _publ_author_name
> CIF 'Tschauner O'
> CIF 'Kiefer B'
> CIF 'Liu H'
> CIF 'Sinogeikin S'
> CIF 'Somayazulu M'
> CIF 'Luo S-N'
> CIF _publ_section_title
> CIF ;
> CIF Possible structural polymorphism in Al-bearing magnesiumsilicate
> CIF post-perovskite Sample: 3X1
> CIF ;
> CIF _journal_name_full 'American Mineralogist'
> CIF _journal_page_first 533
> CIF _journal_page_last 539
> CIF _journal_volume 93
> CIF _journal_year <year>
> CIF _chemical_formula_sum 'Mg O3 Si'
> CIF _space_group_IT_number 11
> CIF _space_group_name_Hall '-P 2yb'
> CIF _space_group_name_H-M_alt 'P 1 21/m 1'
> CIF _symmetry_space_group_name_H-M 'P 1 21/m 1'
> CIF _cell_angle_alpha 90
> CIF _cell_angle_beta 98.75
> CIF _cell_angle_gamma 90
> CIF _cell_length_a 9.477
> CIF _cell_length_b 6.205
> CIF _cell_length_c 4.256
> CIF _cell_volume 247.360
> CIF _cod_data_source_file 04530.cif
> CIF _cod_data_source_block global
> CIF _cod_original_formula_sum 'Mg Si O3'
> CIF #BEGIN Tags that were not found in dictionaries:
> CIF _chemical_name MgSiO3
> CIF #END Tags that were not found in dictionaries
> CIF loop_
> CIF _symmetry_equiv_pos_as_xyz
> CIF x,y,z
> CIF x,1/2-y,z
> CIF -x,1/2+y,-z
> CIF -x,-y,-z
> CIF loop_
> CIF _atom_site_label
> CIF _atom_site_fract_x
> CIF _atom_site_fract_y
> CIF _atom_site_fract_z
> CIF Mg1 0.04200 0.25000 0.51400
> CIF Mg2 0.30300 0.25000 0.07300
> CIF Mg3 0.55900 0.25000 0.98900
> CIF Mg4 0.79900 0.25000 0.89500
> CIF Si1 0.00000 0.00000 0.00000
> CIF Si2 0.50000 0.00000 0.50000
> CIF Si3 0.24700 0.50100 0.58300
> CIF O1 0.98500 0.25000 0.11100
> CIF O2 0.23000 0.25000 0.45500
> CIF O3 0.48000 0.25000 0.36800
> CIF O4 0.73520 0.25000 0.28700
> CIF O5 0.84500 0.55900 0.12500
> CIF O6 0.90600 0.44300 0.64700
> CIF O7 0.34300 0.55600 0.28300
> CIF O8 0.40700 0.44400 0.80100
tests/cases/cod_predeposition_check_025.opt: OK
tests/cases/cod_predeposition_check_026.opt: OK
tests/cases/cod_predeposition_check_027.opt: FAILED:
1,2d0
< scripts/cod_predeposition_check: tests/inputs/8100760-Fake-on-hold.cif data_8100760: NOTE, data item '_chemical_melting_point' value '104\/oC' was changed to '377.15' -- it was converted from degrees Celsius(C) to Kelvins(K).
< scripts/cod_predeposition_check: tests/inputs/8100760-Fake-on-hold.cif: NOTE, 2 WARNING(s) encountered.
tests/cases/cod_predeposition_check_028.opt: OK
tests/cases/cod_predeposition_check_029.opt: OK
tests/cases/cod_predeposition_check_030.opt: OK
tests/cases/cod_predeposition_check_031.opt: FAILED:
1,12c1
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_exptl_extinct_corr_t_min' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_exptl_extinct_corr_t_max' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_i100_meas' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_phase_1: NOTE, data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21 (799 times).
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_phase_1: NOTE, data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21 (102 times).
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_phase_2: NOTE, data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21 (28 times).
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_phase_2: NOTE, data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21 (14 times).
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif: NOTE, 12 WARNING(s) encountered.
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_exptl_extinct_corr_t_min' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_exptl_extinct_corr_t_max' is not recognised.
< scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_i100_meas' is not recognised.
< CIF data_A_BA4TA2O9_RT_phase_1
---
> scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_exptl_extinct_corr_t_min' is not recognised.scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_exptl_extinct_corr_t_max' is not recognised.scripts/cod_predeposition_check: tests/inputs/cm903170t_si_001-filtered-with-cell.cif data_A_BA4TA2O9_RT_p_01: WARNING, data name '_gsas_i100_meas' is not recognised.CIF data_A_BA4TA2O9_RT_phase_1
tests/cases/cod_predeposition_check_032.opt: OK
tests/cases/cod_predeposition_check_033.opt: Test skipped - not running tests requiring network access
tests/cases/dic2markdown_001.inp: OK
tests/cases/dic2markdown_002.inp: OK
tests/cases/dic2markdown_003.inp: OK
tests/cases/dic2markdown_004.inp: OK
tests/cases/dic2markdown_005.inp: OK
tests/cases/msg_parse_001.inp: OK
tests/cases/msg_parse_002.inp: OK
tests/cases/msg_parse_003.inp: OK
tests/cases/msg_parse_004.inp: OK
tests/cases/msg_parse_005.inp: OK
tests/cases/msg_parse_006.inp: OK
tests/cases/oqmd2cif_001.opt: OK
tests/cases/oqmd2cif_002.opt: OK
tests/cases/oqmd2cif_003.opt: OK
tests/cases/sdf_add_cod_data_001.opt: OK
tests/cases/sdf_add_cod_data_002.opt: OK
tests/cases/sdf_add_cod_data_003.opt: OK
tests/cases/sdf_add_cod_data_004.opt: OK
tests/cases/ssg3d_001.inp: OK
tests/cases/ssg3d_002.inp: OK
tests/cases/ssg3d_003.inp: OK
tests/cases/ssg3d_004.inp: OK
tests/cases/ssg3d_005.inp: OK
tests/cases/ssg3d_006.inp: OK
tests/cases/ssg3d_007.inp: OK
tests/cases/ssg3d_008.inp: OK
tests/cases/ssg3d_009.inp: OK
tests/cases/ssg_symop_canonical_001.inp: OK
tests/cases/ssg_symop_canonical_002.inp: OK
tests/cases/ssg_symop_canonical_003.inp: OK
tests/cases/ssg_symop_canonical_004.inp: OK
tests/cases/ssg_symop_check_001.inp: OK
tests/cases/ssg_symop_check_002.inp: OK
tests/cases/ssg_symop_check_003.inp: OK
tests/cases/ssg_symop_check_004.inp: OK
tests/cases/ssg_symop_check_005.inp: OK
tests/cases/ssg_symop_matrices_001.inp: OK
tests/cases/ssg_symop_matrices_002.inp: OK
tests/cases/ssg_symop_matrices_003.inp: OK
tests/cases/ssg_symop_string_001.inp: OK
tests/cases/symop_build_spacegroup_001.inp: OK
tests/cases/symop_build_spacegroup_002.inp: OK
tests/cases/symop_build_spacegroup_003.inp: OK
tests/cases/symop_build_spacegroup_004.inp: OK
tests/cases/symop_build_spacegroup_005.inp: OK
tests/cases/symop_build_spacegroup_006.inp: OK
tests/cases/symop_build_spacegroup_007.inp: OK
tests/cases/symop_build_spacegroup_008.inp: OK
tests/cases/symop_build_spacegroup_009.inp: OK
tests/cases/symop_build_spacegroup_010.inp: OK
tests/cases/symop_build_spacegroup_011.inp: OK
tests/cases/symop_build_spacegroup_012.inp: OK
tests/cases/symop_build_spacegroup_013.inp: OK
tests/cases/symop_build_spacegroup_014.inp: OK
tests/cases/symop_build_spacegroup_015.inp: OK
tests/cases/symop_build_spacegroup_016.inp: OK
tests/cases/symop_build_spacegroup_017.inp: OK
tests/cases/symop_build_spacegroup_018.inp: OK
tests/cases/symop_build_spacegroup_019.inp: OK
tests/cases/symop_build_spacegroup_020.inp: OK
tests/cases/symop_build_spacegroup_021.inp: OK
tests/cases/symop_build_spacegroup_022.inp: OK
tests/cases/symop_build_spacegroup_023.inp: OK
tests/cases/symop_build_spacegroup_024.inp: OK
tests/cases/symop_build_spacegroup_025.inp: OK
tests/cases/symop_build_spacegroup_026.inp: OK
tests/cases/symop_build_spacegroup_027.inp: OK
tests/cases/symop_build_spacegroup_028.inp: OK
tests/cases/symop_build_spacegroup_029.inp: OK
tests/cases/symop_build_spacegroup_030.inp: OK
tests/cases/symop_build_spacegroup_031.inp: OK
tests/cases/symop_build_spacegroup_032.inp: OK
tests/cases/utf8-to-cif_001.inp: OK
tests/cases/utf8-to-cif_002.inp: OK
tests/cases/utf8-to-cif_003.inp: OK
tests/cases/utf8-to-cif_004.inp: OK
tests/shtests/cif_cod_numbers_001.sh: Test skipped - not running tests requiring network access
tests/shtests/are_equiv_meas_002.sh: OK
tests/shtests/molcif2sdf_002.sh: ./tests/shtests/molcif2sdf_002.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/have_equiv_timestamps_008.sh: OK
tests/shtests/cif_split_002.sh: OK
tests/shtests/set_loop_tag_005.sh: OK
tests/shtests/set_loop_tag_003.sh: OK
tests/shtests/molcif2sdf_004.sh: ./tests/shtests/molcif2sdf_004.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.2
tests/shtests/have_equiv_timestamps_001.sh: OK
tests/shtests/neighbour_list_from_obmol_003.sh: ./tests/shtests/neighbour_list_from_obmol_003.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/have_equiv_lattices_009.sh: OK
tests/shtests/cif_split_004.sh: OK
tests/shtests/check_mandatory_presence_002.sh: OK
tests/shtests/cif_find_duplicates_010.sh: OK
tests/shtests/cif_find_duplicates_001.sh: OK
tests/shtests/cif_split_primitive_006.sh: OK
tests/shtests/cif_find_duplicates_009.sh: OK
tests/shtests/cif2json_002.sh: OK
tests/shtests/has_inapplicable_value_003.sh: OK
tests/shtests/check_occupancies_002.sh: OK
tests/shtests/cif_tcod_tree_006.sh: OK
tests/shtests/neighbour_list_from_obmol_002.sh: ./tests/shtests/neighbour_list_from_obmol_002.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/cif_printout_Python_003.sh: Python 3.7.5
FAILED:
1,4c1,4
< cif_printout_Python: tests/inputs/7050234-non-ascii-text-field.cif(40) data_7050234: ERROR, non-ascii symbols encountered in the text field:
< ; (µ4-2,2-bis(hydroxymethyl)-1,3-propanediolato(O,O',O'',O'''))-
< tetrakis(õ2-ethoxo)-octakis(ethoxy)-tetra-titanium
< ;
---
> Traceback (most recent call last):
> File "scripts/cif_printout_Python", line 17, in <module>
> from pycodcif import parse, CifParserException
> ModuleNotFoundError: No module named 'pycodcif'
tests/shtests/have_equiv_timestamps_009.sh: OK
tests/shtests/cif_disorder_groups_001.sh: OK
tests/shtests/cif2json_001.sh: OK
tests/shtests/cod_manage_related_001.sh: OK
tests/shtests/cif_disorder_groups_003.sh: OK
tests/shtests/set_loop_tag_010.sh: OK
tests/shtests/set_loop_tag_001.sh: OK
tests/shtests/set_loop_tag_012.sh: OK
tests/shtests/cif_split_primitive_005.sh: OK
tests/shtests/have_equiv_lattices_006.sh: OK
tests/shtests/symop_algebra_002.sh: OK
tests/shtests/check_spacegroups_004.sh: OK
tests/shtests/set_loop_tag_008.sh: OK
tests/shtests/cif_CODify_001.sh: OK
tests/shtests/have_equiv_bibliographies_005.sh: OK
tests/shtests/cif_CODify_002.sh: OK
tests/shtests/has_unknown_value_002.sh: OK
tests/shtests/cif_split_primitive_008.sh: OK
tests/shtests/molcif2sdf_003.sh: ./tests/shtests/molcif2sdf_003.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.2
tests/shtests/are_equiv_meas_003.sh: OK
tests/shtests/cif_printout_Python_001.sh: Python 3.7.5
FAILED:
1,1944c1,4
< 0 error(s) detected
< [{'cifversion': {'major': 1L, 'minor': 1L},
< 'inloop': {'_publ_author_address': 0L, '_publ_author_name': 0L},
< 'loops': [[u'_publ_author_name', u'_publ_author_address']],
< 'name': u'global',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_audit_creation_method',
< u'_journal_data_validation_number',
< u'_journal_date_recd_electronic',
< u'_journal_date_to_coeditor',
< u'_journal_date_from_coeditor',
< u'_journal_date_accepted',
< u'_journal_date_printers_first',
< u'_journal_date_printers_final',
< u'_journal_date_proofs_out',
< u'_journal_date_proofs_in',
< u'_journal_coeditor_name',
< u'_journal_coeditor_code',
< u'_journal_coeditor_notes',
< u'_journal_techeditor_code',
< u'_journal_techeditor_notes',
< u'_journal_coden_astm',
< u'_journal_name_full',
< u'_journal_year',
< u'_journal_volume',
< u'_journal_issue',
< u'_journal_page_first',
< u'_journal_page_last',
< u'_journal_paper_category',
< u'_journal_suppl_publ_number',
< u'_journal_suppl_publ_pages',
< u'_publ_contact_author_name',
< u'_publ_contact_author_address',
< u'_publ_contact_author_phone',
< u'_publ_contact_author_fax',
< u'_publ_contact_author_email',
< u'_publ_contact_letter',
< u'_publ_requested_journal',
< u'_publ_requested_coeditor_name',
< u'_publ_section_title',
< u'_publ_author_name',
< u'_publ_author_address',
< u'_publ_section_synopsis',
< u'_publ_section_abstract',
< u'_publ_section_comment',
< u'_publ_section_exptl_prep',
< u'_publ_section_exptl_refinement',
< u'_publ_section_references',
< u'_publ_section_figure_captions',
< u'_publ_section_acknowledgements',
< u'_publ_section_table_legends'],
< 'types': {'_audit_creation_method': ['SQSTRING'],
< '_journal_coden_astm': ['UQSTRING'],
< '_journal_coeditor_code': ['UQSTRING'],
< '_journal_coeditor_name': ['UQSTRING'],
< '_journal_coeditor_notes': ['TEXTFIELD'],
< '_journal_data_validation_number': ['UQSTRING'],
< '_journal_date_accepted': ['UQSTRING'],
< '_journal_date_from_coeditor': ['UQSTRING'],
< '_journal_date_printers_final': ['UQSTRING'],
< '_journal_date_printers_first': ['UQSTRING'],
< '_journal_date_proofs_in': ['UQSTRING'],
< '_journal_date_proofs_out': ['UQSTRING'],
< '_journal_date_recd_electronic': ['UQSTRING'],
< '_journal_date_to_coeditor': ['UQSTRING'],
< '_journal_issue': ['UQSTRING'],
< '_journal_name_full': ['UQSTRING'],
< '_journal_page_first': ['UQSTRING'],
< '_journal_page_last': ['UQSTRING'],
< '_journal_paper_category': ['UQSTRING'],
< '_journal_suppl_publ_number': ['UQSTRING'],
< '_journal_suppl_publ_pages': ['UQSTRING'],
< '_journal_techeditor_code': ['UQSTRING'],
< '_journal_techeditor_notes': ['TEXTFIELD'],
< '_journal_volume': ['UQSTRING'],
< '_journal_year': ['UQSTRING'],
< '_publ_author_address': ['TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD'],
< '_publ_author_name': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_publ_contact_author_address': ['TEXTFIELD'],
< '_publ_contact_author_email': ['UQSTRING'],
< '_publ_contact_author_fax': ['SQSTRING'],
< '_publ_contact_author_name': ['SQSTRING'],
< '_publ_contact_author_phone': ['SQSTRING'],
< '_publ_contact_letter': ['TEXTFIELD'],
< '_publ_requested_coeditor_name': ['UQSTRING'],
< '_publ_requested_journal': ['SQSTRING'],
< '_publ_section_abstract': ['TEXTFIELD'],
< '_publ_section_acknowledgements': ['TEXTFIELD'],
< '_publ_section_comment': ['TEXTFIELD'],
< '_publ_section_exptl_prep': ['TEXTFIELD'],
< '_publ_section_exptl_refinement': ['TEXTFIELD'],
< '_publ_section_figure_captions': ['TEXTFIELD'],
< '_publ_section_references': ['TEXTFIELD'],
< '_publ_section_synopsis': ['TEXTFIELD'],
< '_publ_section_table_legends': ['TEXTFIELD'],
< '_publ_section_title': ['TEXTFIELD']},
< 'values': {'_audit_creation_method': [u'form.cif (version 2.0)'],
< '_journal_coden_astm': [u'?'],
< '_journal_coeditor_code': [u'?'],
< '_journal_coeditor_name': [u'?'],
< '_journal_coeditor_notes': [u' ?'],
< '_journal_data_validation_number': [u'?'],
< '_journal_date_accepted': [u'?'],
< '_journal_date_from_coeditor': [u'?'],
< '_journal_date_printers_final': [u'?'],
< '_journal_date_printers_first': [u'?'],
< '_journal_date_proofs_in': [u'?'],
< '_journal_date_proofs_out': [u'?'],
< '_journal_date_recd_electronic': [u'?'],
< '_journal_date_to_coeditor': [u'?'],
< '_journal_issue': [u'?'],
< '_journal_name_full': [u'?'],
< '_journal_page_first': [u'?'],
< '_journal_page_last': [u'?'],
< '_journal_paper_category': [u'?'],
< '_journal_suppl_publ_number': [u'?'],
< '_journal_suppl_publ_pages': [u'?'],
< '_journal_techeditor_code': [u'?'],
< '_journal_techeditor_notes': [u' ?'],
< '_journal_volume': [u'?'],
< '_journal_year': [u'?'],
< '_publ_author_address': [u"\nLaboratoire des Fluorures - UPRES-A 6010 Facult\\'e des Sciences, \nUniversit\\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE",
< u"\nInstitut Lavoisier, IREM, UMR CNRS C 8637,\nUniversit\\'e de Versailles Saint-Quentin-en-Yvelines,\n45 Avenue des Etats Unis, 75035 Versailles Cedex, FRANCE",
< u"\nLaboratoire des Fluorures - UPRES-A 6010 Facult\\'e des Sciences, \nUniversit\\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE",
< u"\nLaboratoire des Fluorures - UPRES-A 6010 Facult\\'e des Sciences, \nUniversit\\'e du Maine, Avenue Olivier-Messiaen, 72085 LE MANS Cedex 9, FRANCE"],
< '_publ_author_name': [u'S. PHAN THANH',
< u'J. MARROT',
< u'J. RENAUDIN',
< u'V. MAISONNEUVE'],
< '_publ_contact_author_address': [u"\nLaboratoire des Fluorures - UPRES-A 6010 \nFacult\\'e des Sciences, Universit\\'e du Maine, Avenue Olivier-Messiaen,\n 72085 LE MANS Cedex 9, FRANCE"],
< '_publ_contact_author_email': [u'vincent.maisonneuve@univ-lemans.fr'],
< '_publ_contact_author_fax': [u'(33) 2 43 83 35 06'],
< '_publ_contact_author_name': [u'Vincent MAISONNEUVE'],
< '_publ_contact_author_phone': [u'(33) 2 43 83 35 61'],
< '_publ_contact_letter': [u'\nPlease consider this CIF submission for publication as a full paper in\nActa Crystallographica C. The figures and structure factors listings\nwill be sent by normal mailing.'],
< '_publ_requested_coeditor_name': [u'?'],
< '_publ_requested_journal': [u'Acta Crystallographica C'],
< '_publ_section_abstract': [u'\nThe structure of the title compound, obtained solvothermally at 473 K, has \nbeen determined by single-crystal X-ray diffraction. It consists of \none-dimensional [AlP~2~O~8~H]^2-^ macroanions, connected each other by \npentanediammonium cations. Contrary to the referred similar compounds with \nP/Al = 2, the three-dimensionality is mainly obtained via the network of \nhydrogen bonds. '],
< '_publ_section_acknowledgements': [u' The authors thank Professor M. Leblanc and R. Retoux for useful counsels to \nthis manuscript and Dr T. Loiseau for his help.'],
< '_publ_section_comment': [u"\nThe investigation of the system Al~2~O~3~-H~3~PO~4~-aliphatic \ndiamine-EtOH led to a new one-dimensional aluminophosphate templated \nby 1,5-diaminopentane. The structure of [H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H \nconsists of inorganic chains, formulated [AlP~2~O~8~H]^2-^, separated by \norganic molecules (Fig. 1, top). The inorganic part is built up from \ntetrahedral AlO~4~ and PO~4~ units, in which all AlO~4~ vertices are \nconnected. This arrangement forms a corner-shared Al~2~P~2~ four-membered \nring, with PO~4~H groups. The Al-O distances, ranging from 1.727 (3) to \n1.731 (3) \\%A, and the O-Al-O angles, lying between 106.4 (2) and 111.3 (2)\\%, \nare consistent with those found in the mineral Berlinite. On the contrary, the \nP-O distances vary from 1.490 (3) to 1.539 (3) \\%A and from 1.499 (3) to 1.546 \n(3) \\%A for the P1 and P2 phosphate groups respectively. This dispersion is \nattributable to multiple bond character. 1,5-diaminopentane molecules, which \nmust be protonated to balance the negative charges, ensure the cohesion between \ninorganic chains via hydrogen bonds. All the protons of ammonium cations are \nlinked to terminal O atoms of PO~4~H group. Owing to N-H...O hydrogen bond \nlengths for the two amine functions, the N1 terminal group is more anchored to \nthe inorganic chains. Details of the hydrogen bonding are given in Table 2. \n[H~3~N(CH~2~)~5~NH~3~]^2+^ cations present a bent \nconformation for a size reason. In this case, the atomic displacement \nparameters of the carbon atoms are rather large, especially in the central \npart (atoms C3 and C4) of the molecule (Fig. 2). This situation is \nthe complete opposite of that observed in [H~3~N(CH~2~)~6~NH~3~].AlF~5~ \n(Phan Thanh, Renaudin & Maisonneuve, 2000) where the diammonium cation \nexhibits a stretched conformation between (AlF~5~) inorganic chains. In \naddition, it can be observed in the compound called ULM13 both the bent and \nstretched conformations for the 1,6-diaminohexane molecules (Renaudin, \nF\\'erey, 1995).\n\nUp to now, two types of chain architecture for the one-dimensional \naluminophosphates, with a P/Al ratio of 2 in the formulation, have been \nreported in the literature. The former in [H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~H \n(Williams, Xu, Gao, Chen & Xu, 1997) shows a one-dimensional polymer chains \nconsisting of edge-shared Al~2~P~2~ four-membered rings, with pendant PO~4~H \nside groups. The latter, in [H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~.H~2~O \n(Wang, Yu & Pang, 1990), [Et~3~NH].AlP~2~O~8~H~2~ (Jones, Thomas, Xu, Huo, Xu, \nCheetham & Bieber, 1990) and [NH~4~][H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~ (Gao, \nChen, Li, Xu, Thomas, Light & Hursthouse, 1996), present a linear arrangement \nof corner-shared Al~2~P~2~ four-membered rings similar to that \n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H. However, the higher size of the \ndiammonium cation in [H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H led to a distorted \ninorganic chain. On one hand, the small size of the \norganic molecule in these four compounds leads to a three-dimensional \norganization ensured by a combination of van der Waals forces and hydrogen \nbonds. On the other hand, in the title compound, the structure accommodates \nthe more significant length of the organic chain by a distortion of the \norganic part but also of the inorganic chain. Consequently, the three-\ndimensional character is then obtained mainly by the set of hydrogen bonds \n(Fig. 1, bottom). It is also noticed that this involves a shortening of the \nO-H...O distance. The distance passes from 2.641 (2) \\%A in \n[H~3~NCH~2~CH~2~NH~3~].AlP~2~O~8~H to 2.457 (4) \\%A in \n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H."],
< '_publ_section_exptl_prep': [u'\n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H was prepared from a starting mixture \nAluminum isopropoxide ([(CH~3~)~2~CHO]~3~Al)-H~3~PO~4~-1.5 diaminopentane-EtOH \nwith the molar ratio 1:2:5:100 under solvothermal conditions (473 K, 7 days, \nautogenous pressure) in a Teflon lined autoclave. The resulting product was \nfiltered and dried in air at 353 K for 1 h. A suitable single crystal was \nisolated by optical microscopy. The crystal cell of \n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H was obtained from long exposure rotation \nphotographs. Systematic extinction conditions lead to P2~1~/n space group.'],
< '_publ_section_exptl_refinement': [u'\nThe structure was solved by direct methods of the program SHELXS86 \n(Sheldrick, 1990) and successive refinements and difference Fourier maps using \nSHELXL93 program (Sheldrick, 1993). For the refinement of hydrogen atoms in \nthe CH~2~ and NH~3~ groups, geometrical restraint conditions were used that \nimplied equal distances and angles to the central atom (AFIX option). H atoms \nof each CH~2~ and NH~3~ groups were refined with a common isotropic thermal \nparameter. Fourier map showed a relatively large electron-density peak of \n1.36 e \\%A^-3^ at distances of 0.94 and 1.28 \\%A from H5A and C5 respectively.'],
< '_publ_section_figure_captions': [u'\nFig. 1. Projection of [H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H along the c-axis \nshowing its one-dimensional character and the bent conformation of the \ndiammonium cation (top) and along the a-axis (bottom). PO~4~ tetrahedra are \nhatched.\n\nFig. 2. Ortep view (Farrugia, 1997) of pentanediammonium cation in \n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H. Displacement ellipsoids are shown at the \n50% probability level.'],
< '_publ_section_references': [u' Berger-Hoff, G. (1996). DIAMOND. Visual Crystal Structure Information\n System, Gerhard-Domagk-Str.1, 53121 Bonn, Germany.\n\nGao, Q., Chen, J., Li, S., Xu, R., Thomas, J. M., Light, M. & Hursthouse,\n M. B. (1996). J. Solid State Chem. 127, 145-150.\n\nFarrugia, L.J. (1997). J. Appl. Cryst. 30, 565.\n\nJones, R. H., Thomas, J. M., Xu, R., Huo, Q., Xu, Y., Cheetham, A. K. & \nBieber, D. (1990). J. Chem. Soc., Chem. Commun. 1170-1172.\n\nPhan Thanh, S., Renaudin, J. & Maisonneuve, V. (2000). Solid State Sciences, \nin press.\n\nRenaudin, J. & F\\\'erey, G. (1995). J. Solid State Chem. 120, 197-203.\n\nSheldrick, G.M. (1990), Acta Cryst. A46 , 467-473.\n\nSheldrick, G.M. (1993). SHELXL93. Program for the Refinement of Crystal \nStructures, University of G\\"ottingen, Germany.\n\nSheldrick, G.M. (1996). SADABS. University of G\\"ottingen, Germany.\n\nSiemens (1996). SMART and SAINT. Area Detector Control and Integration\n Software. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.\n\nWang, T., Yu, L. & Pang, W. (1990). J. Solid State Chem. 89, 392-395.\n\nWilliams, I. D., XU, J., Gao, Q., Chen, J. & Xu, R. (1997). Chem. Commun.\n 1273-1274.'],
< '_publ_section_synopsis': [u' The structure of the title compound, obtained solvothermally at 473 K, has \nbeen determined by single-crystal X-ray diffraction. It consists of \none-dimensional [AlP~2~O~8~H]^2-^ macroanions, connected each other by \npentanediammonium cations. '],
< '_publ_section_table_legends': [u'\nTable 1. Selected bond distances (\\%A) and angles (\\%)\n\nTable 2. Hydrogen-bonding geometry (\\%A, \\%)'],
< '_publ_section_title': [u'\n[H~3~N(CH~2~)~5~NH~3~].AlP~2~O~8~H, a One-Dimensional Aluminophosphate']}},
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< u'H',
< u'H',
< u'C',
< u'H',
< u'H',
< u'C',
< u'H',
< u'H',
< u'C',
< u'H',
< u'H',
< u'C',
< u'H',
< u'H',
< u'N',
< u'H',
< u'H',
< u'H'],
< '_atom_site_u_iso_or_equiv': ['0.0280(3)',
< '0.0290(3)',
< '0.0246(4)',
< '0.0379(7)',
< '0.0373(7)',
< '0.056',
< '0.0381(7)',
< '0.0467(9)',
< '0.0435(8)',
< '0.0466(8)',
< '0.0521(9)',
< '0.0398(8)',
< '0.0438(10)',
< '0.066',
< '0.066',
< '0.066',
< '0.077(2)',
< '0.092',
< '0.092',
< '0.088(2)',
< '0.105',
< '0.105',
< '0.110(3)',
< '0.132',
< '0.132',
< '0.153(5)',
< '0.184',
< '0.184',
< '0.099(3)',
< '0.118',
< '0.118',
< '0.0439(9)',
< '0.066',
< '0.066',
< '0.066'],
< '_atom_sites_solution_hydrogens': [u'geom'],
< '_atom_sites_solution_primary': [u'direct'],
< '_atom_sites_solution_secondary': [u'difmap'],
< '_atom_type_description': [u'C', u'H', u'N', u'O', u'Al', u'P'],
< '_atom_type_scat_dispersion_imag': ['0.0016',
< '0.0000',
< '0.0033',
< '0.0060',
< '0.0514',
< '0.0942'],
< '_atom_type_scat_dispersion_real': ['0.0033',
< '0.0000',
< '0.0061',
< '0.0106',
< '0.0645',
< '0.1023'],
< '_atom_type_scat_source': [u'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4',
< u'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4',
< u'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4',
< u'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4',
< u'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4',
< u'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'],
< '_atom_type_symbol': [u'C', u'H', u'N', u'O', u'Al', u'P'],
< '_audit_creation_method': [u'SHELXL-97'],
< '_cell_angle_alpha': ['90.00'],
< '_cell_angle_beta': ['95.1470(10)'],
< '_cell_angle_gamma': ['90.00'],
< '_cell_formula_units_z': ['4'],
< '_cell_length_a': ['7.8783(2)'],
< '_cell_length_b': ['10.46890(10)'],
< '_cell_length_c': ['16.0680(4)'],
< '_cell_measurement_reflns_used': ['5007'],
< '_cell_measurement_temperature': ['296(2)'],
< '_cell_measurement_theta_max': ['29.83'],
< '_cell_measurement_theta_min': ['2.32'],
< '_cell_volume': ['1319.90(5)'],
< '_chemical_compound_source': [u'?'],
< '_chemical_formula_analytical': [u'?'],
< '_chemical_formula_moiety': [u'?'],
< '_chemical_formula_structural': [u'?'],
< '_chemical_formula_sum': [u'C5 H17 Al N2 O8 P2'],
< '_chemical_formula_weight': ['322.13'],
< '_chemical_melting_point': [u'?'],
< '_chemical_name_common': [u'?'],
< '_chemical_name_systematic': [u'\n ?'],
< '_computing_cell_refinement': [u'Siemens SMART'],
< '_computing_data_collection': [u'Siemens SMART'],
< '_computing_data_reduction': [u'Siemens SHELXTL'],
< '_computing_molecular_graphics': [u'DIAMOND (Berger-Hoff, 1996)'],
< '_computing_publication_material': [u'Siemens SHELXTL'],
< '_computing_structure_refinement': [u'SHELXL-93 (Sheldrick, 1993)'],
< '_computing_structure_solution': [u'SHELXS-86 (Sheldrick, 1990)'],
< '_diffrn_ambient_temperature': ['296(2)'],
< '_diffrn_measurement_device': [u'Siemens SMART diffractometer'],
< '_diffrn_measurement_method': [u'\\w scans'],
< '_diffrn_radiation_monochromator': [u'graphite'],
< '_diffrn_radiation_source': [u'fine-focus sealed tube'],
< '_diffrn_radiation_type': [u'MoK\\a'],
< '_diffrn_radiation_wavelength': ['0.71073'],
< '_diffrn_reflns_av_r_equivalents': ['0.0383'],
< '_diffrn_reflns_av_sigmai/neti': ['0.0532'],
< '_diffrn_reflns_limit_h_max': ['10'],
< '_diffrn_reflns_limit_h_min': ['-10'],
< '_diffrn_reflns_limit_k_max': ['13'],
< '_diffrn_reflns_limit_k_min': ['-14'],
< '_diffrn_reflns_limit_l_max': ['9'],
< '_diffrn_reflns_limit_l_min': ['-21'],
< '_diffrn_reflns_number': ['8939'],
< '_diffrn_reflns_theta_max': ['29.83'],
< '_diffrn_reflns_theta_min': ['2.32'],
< '_diffrn_standards_decay_%': ['0'],
< '_diffrn_standards_interval_count': ['0'],
< '_diffrn_standards_interval_time': ['0'],
< '_diffrn_standards_number': ['0'],
< '_exptl_absorpt_coefficient_mu': ['0.429'],
< '_exptl_absorpt_correction_t_max': ['0.978'],
< '_exptl_absorpt_correction_t_min': ['0.844'],
< '_exptl_absorpt_correction_type': [u'semi-empirical'],
< '_exptl_absorpt_process_details': [u'SADABS (Sheldrick, 1996)'],
< '_exptl_crystal_colour': [u'colorless'],
< '_exptl_crystal_density_diffrn': ['1.621'],
< '_exptl_crystal_density_meas': [u'not measured'],
< '_exptl_crystal_density_method': [u'?'],
< '_exptl_crystal_description': [u'parallelepiped'],
< '_exptl_crystal_f_000': ['672'],
< '_exptl_crystal_size_max': ['0.12'],
< '_exptl_crystal_size_mid': ['0.06'],
< '_exptl_crystal_size_min': ['0.05'],
< '_exptl_special_details': [u"\n'Blessing, Acta Cryst. (1995) A51 33-38'"],
< '_refine_ls_extinction_coef': ['0.0130(77)'],
< '_refine_ls_extinction_expression': [u'Fc^*^=kFc[1+0.001xFc^2^\\l^3^/sin(2\\q)]^-1/4^'],
< '_refine_ls_extinction_method': [u'SHELXL'],
< '_refine_ls_goodness_of_fit_all': ['1.055'],
< '_refine_ls_goodness_of_fit_ref': ['1.080'],
< '_refine_ls_hydrogen_treatment': [u'constr'],
< '_refine_ls_matrix_type': [u'full'],
< '_refine_ls_number_parameters': ['167'],
< '_refine_ls_number_reflns': ['2521'],
< '_refine_ls_number_restraints': ['4'],
< '_refine_ls_r_factor_all': ['0.1073'],
< '_refine_ls_r_factor_gt': ['0.0584'],
< '_refine_ls_restrained_s_all': ['1.370'],
< '_refine_ls_restrained_s_obs': ['1.096'],
< '_refine_ls_shift/esd_mean': ['0.000'],
< '_refine_ls_shift/su_max': ['0.000'],
< '_refine_ls_structure_factor_coef': [u'Fsqd'],
< '_refine_ls_weighting_scheme': [u'calc w=1/[\\s^2^(Fo^2^)+(0.0573P)^2^+3.0698P] where P=(Fo^2^+2Fc^2^)/3'],
< '_refine_ls_wr_factor_all': ['0.2069'],
< '_refine_ls_wr_factor_ref': ['0.1362'],
< '_refine_special_details': [u' Refinement on F^2^ for ALL reflections except for 900 with very negative \nF^2^ or flagged by the user for potential systematic errors. Weighted \nR-factors wR and all goodnesses of fit S are based on F^2^, conventional \nR-factors R are based on F, with F set to zero for negative F^2^. The \nobserved criterion of F^2^ > 2sigma(F^2^) is used only for calculating \nR-factor-obs etc. and is not relevant to the choice of reflections for \nrefinement. R-factors based on F^2^ are statistically about twice as \nlarge as those based on F, and R- factors based on ALL data will be even \nlarger.'],
< '_reflns_number_gt': ['1901'],
< '_reflns_number_total': ['3421'],
< '_reflns_threshold_expression': [u'>2sigma(I)'],
< '_symmetry_cell_setting': [u'Monoclinic'],
< '_symmetry_equiv_pos_as_xyz': [u'x, y, z',
< u'-x+1/2, y+1/2, -z+1/2',
< u'-x, -y, -z',
< u'x-1/2, -y-1/2, z-1/2'],
< '_symmetry_space_group_name_h-m': [u'P2~1~/n']}}]
< 22
---
> Traceback (most recent call last):
> File "scripts/cif_printout_Python", line 17, in <module>
> from pycodcif import parse, CifParserException
> ModuleNotFoundError: No module named 'pycodcif'
tests/shtests/cif_split_primitive_007.sh: OK
tests/shtests/cif_split_003.sh: OK
tests/shtests/set_loop_tag_006.sh: OK
tests/shtests/cif2json_003.sh: OK
tests/shtests/find_numbers_004.sh: OK
tests/shtests/parse_datetime_002.sh: OK
tests/shtests/have_equiv_bibliographies_008.sh: OK
tests/shtests/have_equiv_timestamps_004.sh: OK
tests/shtests/check_mandatory_presence_003.sh: OK
tests/shtests/check_version_option.sh: FAILED:
0a1,2
> scripts/cif_parse_old_star: No --version option
> scripts/cif_printout_Python: No --version option
tests/shtests/cif_split_primitive_002.sh: OK
tests/shtests/cif_find_duplicates_006.sh: OK
tests/shtests/codcif2sdf_004.sh: ./tests/shtests/codcif2sdf_004.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.2
tests/shtests/cif-to-utf8_001.sh: OK
tests/shtests/are_equiv_meas_006.sh: OK
tests/shtests/have_equiv_bibliographies_006.sh: OK
tests/shtests/are_equiv_meas_001.sh: OK
tests/shtests/have_equiv_timestamps_006.sh: OK
tests/shtests/cif_split_001.sh: OK
tests/shtests/cif_disorder_groups_006.sh: OK
tests/shtests/print_cif_002.sh: OK
tests/shtests/have_equiv_timestamps_007.sh: OK
tests/shtests/cif_find_duplicates_005.sh: OK
tests/shtests/cif_printout_Python_005.sh: Python 3.7.5
FAILED:
1,14c1,4
< 0 error(s) detected
< [{'cifversion': {'major': 1L, 'minor': 1L},
< 'inloop': {'_tag': 0L},
< 'loops': [[u'_tag']],
< 'name': u'precisions',
< 'precisions': {'_tag': [1.0, 1.0, 0.01, 0.01]},
< 'save_blocks': [],
< 'tags': [u'_tag'],
< 'types': {'_tag': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']},
< 'values': {'_tag': ['0.001e3(1)',
< '0.001E3(1)',
< '0.001e1(1)',
< '0.001E1(1)']}}]
< 4
---
> Traceback (most recent call last):
> File "scripts/cif_printout_Python", line 17, in <module>
> from pycodcif import parse, CifParserException
> ModuleNotFoundError: No module named 'pycodcif'
tests/shtests/cif_split_primitive_004.sh: OK
tests/shtests/have_equiv_lattices_002.sh: OK
tests/shtests/formula_sum_001.sh: OK
tests/shtests/check_spacegroups_005.sh: OK
tests/shtests/symop_algebra_003.sh: OK
tests/shtests/check_spacegroups_002.sh: OK
tests/shtests/canonicalize_author_name_001.sh: OK
tests/shtests/are_equiv_meas_007.sh: OK
tests/shtests/has_inapplicable_value_001.sh: OK
tests/shtests/cif_find_duplicates_008.sh: OK
tests/shtests/have_equiv_bibliographies_004.sh: OK
tests/shtests/check_occupancies_001.sh: OK
tests/shtests/has_unknown_value_003.sh: OK
tests/shtests/have_equiv_lattices_005.sh: OK
tests/shtests/cif2ref_001.sh: OK
tests/shtests/cif_split_primitive_011.sh: OK
tests/shtests/set_tag_001.sh: OK
tests/shtests/set_loop_tag_007.sh: OK
tests/shtests/find_numbers_002.sh: OK
tests/shtests/find_numbers_005.sh: OK
tests/shtests/find_numbers_003.sh: OK
tests/shtests/check_help_option.sh: FAILED:
1,2c1,6
< scripts/cif_printout_Python: No USAGE section
< scripts/cif_printout_Python: No OPTIONS section
---
> Can't locate STAR/Parser.pm in @INC (you may need to install the STAR::Parser module) (@INC contains: /<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5 /etc/perl /usr/local/lib/arm-linux-gnueabihf/perl/5.30.0 /usr/local/share/perl/5.30.0 /usr/lib/arm-linux-gnueabihf/perl5/5.30 /usr/share/perl5 /usr/lib/arm-linux-gnueabihf/perl/5.30 /usr/share/perl/5.30 /usr/local/lib/site_perl /usr/lib/arm-linux-gnueabihf/perl-base) at <script_name> line <line_no>.
> BEGIN failed--compilation aborted at <script_name> line <line_no>.
> Traceback (most recent call last):
> File "./scripts/cif_printout_Python", line 17, in <module>
> from pycodcif import parse, CifParserException
> ModuleNotFoundError: No module named 'pycodcif'
tests/shtests/have_equiv_lattices_008.sh: OK
tests/shtests/has_numeric_value_001.sh: OK
tests/shtests/cif_print_loop_002.sh: OK
tests/shtests/symop_algebra_001.sh: OK
tests/shtests/cif_hkl_check_001.sh: OK
tests/shtests/cif_split_primitive_003.sh: OK
tests/shtests/has_special_value_001.sh: OK
tests/shtests/codcif2sdf_002.sh: ./tests/shtests/codcif2sdf_002.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/neighbour_list_from_mol_001.sh: Test skipped - no Chemistry::Mol and/or Chemistry::File::SMILES
tests/shtests/cif_tcod_tree_004.sh: OK
tests/shtests/are_equiv_meas_005.sh: OK
tests/shtests/has_unknown_value_001.sh: OK
tests/shtests/have_equiv_bibliographies_002.sh: OK
tests/shtests/cif_tcod_tree_003.sh: OK
tests/shtests/cif_tcod_tree_002.sh: OK
tests/shtests/cif_tcod_tree_005.sh: OK
tests/shtests/cif_printout_Python_004.sh: Python 3.7.5
FAILED:
1,4112c1,4
< 0 error(s) detected
< [{'cifversion': {'major': 2L, 'minor': 0L},
< 'inloop': {'_dictionary_audit.date': 1L,
< '_dictionary_audit.revision': 1L,
< '_dictionary_audit.version': 1L,
< '_dictionary_valid.application': 0L,
< '_dictionary_valid.attributes': 0L},
< 'loops': [[u'_dictionary_valid.application',
< u'_dictionary_valid.attributes'],
< [u'_dictionary_audit.version',
< u'_dictionary_audit.date',
< u'_dictionary_audit.revision']],
< 'name': u'DDL_DIC',
< 'precisions': {},
< 'save_blocks': [{'inloop': {},
< 'loops': [],
< 'name': u'ATTRIBUTES',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Head'],
< '_definition.id': [u'ATTRIBUTES'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-07-27'],
< '_description.text': [u'\n This category is parent of all other categories in the DDLm\n dictionary.'],
< '_name.object_id': [u'ATTRIBUTES']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
< 'name': u'ALIAS',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_alias.definition_id'],
< '_category_key.name': [u'_alias.definition_id'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'ALIAS'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n The attributes used to specify the aliased names of definitions.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'ALIAS']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'alias.definition_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_alias.definition_id'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n Identifier tag of an aliased definition.'],
< '_name.category_id': [u'alias'],
< '_name.object_id': [u'definition_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'alias.deprecation_date',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_alias.deprecation_date'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n Date that the aliased tag was deprecated as a definition tag.'],
< '_name.category_id': [u'alias'],
< '_name.object_id': [u'deprecation_date'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Date'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'alias.dictionary_uri',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_alias.dictionary_uri'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n Dictionary URI in which the aliased definition belongs.'],
< '_name.category_id': [u'alias'],
< '_name.object_id': [u'dictionary_uri'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Uri'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'CATEGORY',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'CATEGORY'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n The attributes used to specify the properties of a\n "category" of data items.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'CATEGORY']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'category.key_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_category.key_id'],
< '_definition.update': [u'2011-07-27'],
< '_description.text': [u'\n Tag of a single data item in a Loop category which is the generic key\n to access other items in the category. The value of this\n item must be unique in order to provide unambiguous access to\n a packet (row) in the table of values. This may be assumed to be a function\n of the datanames listed in category_key.name.'],
< '_name.category_id': [u'category'],
< '_name.object_id': [u'key_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'CATEGORY_KEY',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_category_key.name'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'CATEGORY_KEY'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2014-09-18'],
< '_description.text': [u'\n The attributes used to specify (possibly multiple) \n keys for a given category.'],
< '_name.category_id': [u'CATEGORY'],
< '_name.object_id': [u'CATEGORY_KEY']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'category_key.name',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_category_key.name'],
< '_definition.update': [u'2014-09-18'],
< '_description.text': [u'\n A minimal list of tag(s) that together constitute a compound key\n to access other items in a Loop category. In other words, the combined values of the\n datanames listed in this loop must be unique, so that unambiguous access \n to a packet (row) in the table of values is possible. The dataname associated with\n category.key_id is only included in this loop if no other set of datanames can form\n a compound key.'],
< '_name.category_id': [u'category_key'],
< '_name.object_id': [u'name'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'DEFINITION',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'DEFINITION'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-06-20'],
< '_description.text': [u'\n The attributes for classifying dictionary definitions.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'DEFINITION']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'definition.class',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_definition.class'],
< '_definition.update': [u'2013-03-08'],
< '_description.text': [u'\n The nature and the function of a definition or definitions.'],
< '_enumeration.default': [u'Datum'],
< '_enumeration_set.detail': [u' Item used as an attribute in the definition\n of other data items in DDLm dictionaries. \n These items never appear in data instance files.',
< u' Category of items that are transient function\n definitions used only in dREL methods scripts.\n These items never appear in data instance files.',
< u' Item defined in a domain-specific dictionary. \n These items appear only in data instance files.',
< u' Category of items that is the parent of\n all other categories in the dictionary.',
< u' Category of items that in a data file must\n reside in a loop-list with a key item defined.',
< u' Category of items that form a set (but not a\n loopable list). These items may be referenced \n as a class of items in a dREL methods expression.',
< u' A category containing one item that identifies the \n a category of items that is repeated in a sequence\n of save frames. The item, which is specifies as a\n as a Ref-table value (see type.container), is looped. \n This construction is for loop categories that contain \n child categories.\n If in the instance file, the child items have only\n one set of values, the Ref-loop item need not be used\n and child items need not be placed in a save frame.'],
< '_enumeration_set.state': [u'Attribute',
< u'Functions',
< u'Datum',
< u'Head',
< u'Loop',
< u'Set',
< u'Ref-loop'],
< '_name.category_id': [u'definition'],
< '_name.object_id': [u'class'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'definition.id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_definition.id'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n Identifier name of the Item or Category definition contained \n within a save frame.'],
< '_name.category_id': [u'definition'],
< '_name.object_id': [u'id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'definition.scope',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_definition.scope'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The extent to which a definition affects other definitions.'],
< '_enumeration.default': [u'Item'],
< '_enumeration_set.detail': [u'applies to all defined items in the dictionary',
< u'applies to all defined items in the category',
< u'applies to a single item definition'],
< '_enumeration_set.state': [u'Dictionary',
< u'Category',
< u'Item'],
< '_name.category_id': [u'definition'],
< '_name.object_id': [u'scope'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'definition.update',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_definition.update'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The date that a definition was last changed.'],
< '_name.category_id': [u'definition'],
< '_name.object_id': [u'update'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Date'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'definition.xref_code',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_definition.xref_code'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n Code identifying the equivalent definition in the dictionary\n referenced by the DICTIONARY_XREF attributes.'],
< '_name.category_id': [u'definition'],
< '_name.object_id': [u'xref_code'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'DESCRIPTION',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'DESCRIPTION'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-06-20'],
< '_description.text': [u'\n The attributes of descriptive (non-machine parseable) parts of\n definitions.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'DESCRIPTION']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'description.common',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_description.common'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.common': ['SQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_description.common'],
< '_definition.update': [u'2006-11-16'],
< '_description.common': [u'common name'],
< '_description.text': [u'\n Commonly-used identifying name for the item.'],
< '_name.category_id': [u'description'],
< '_name.object_id': [u'common'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Describe'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'description.key_words',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_description.common'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.common': ['SQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_description.key_words'],
< '_definition.update': [u'2013-03-06'],
< '_description.common': [u'key words'],
< '_description.text': [u'\n List of key-words categorising the item.'],
< '_name.category_id': [u'description'],
< '_name.object_id': [u'key_words'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Encode'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'description.text',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_description.common'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.common': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_description.text'],
< '_definition.update': [u'2006-11-16'],
< '_description.common': [u'description'],
< '_description.text': [u'\n The text description of the defined item.'],
< '_name.category_id': [u'description'],
< '_name.object_id': [u'text'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Describe'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
< 'name': u'DESCRIPTION_EXAMPLE',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_description_example.case'],
< '_category_key.name': [u'_description_example.case'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'DESCRIPTION_EXAMPLE'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n The attributes of descriptive (non-machine parseable) examples of\n values of the defined items.'],
< '_name.category_id': [u'DESCRIPTION'],
< '_name.object_id': [u'DESCRIPTION_EXAMPLE']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'description_example.case',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_description_example.case'],
< '_definition.update': [u'2013-03-08'],
< '_description.text': [u'\n An example case of the defined item.'],
< '_name.category_id': [u'description_example'],
< '_name.object_id': [u'case'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Implied'],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'description_example.detail',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_description_example.detail'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n A description of an example case for the defined item.'],
< '_name.category_id': [u'description_example'],
< '_name.object_id': [u'detail'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Describe'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'DICTIONARY',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'DICTIONARY'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-06-20'],
< '_description.text': [u'\n Attributes for identifying and registering the dictionary. The items\n in this category are NOT used as attributes of INDIVIDUAL data items.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'DICTIONARY']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'dictionary.class',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.class'],
< '_definition.update': [u'2012-05-07'],
< '_description.text': [u'\n The nature, or field of interest, of data items defined in the dictionary.'],
< '_enumeration.default': [u'Instance'],
< '_enumeration_set.detail': [u'DDLm reference attribute definitions',
< u'domain-specific data instance definitions',
< u'domain-specific attribute/enumeration templates',
< u'domain-specific method function scripts'],
< '_enumeration_set.state': [u'Reference',
< u'Instance',
< u'Template',
< u'Function'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'class'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary.date',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.date'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The date that the last dictionary revision took place.'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'date'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Date'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary.ddl_conformance',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.ddl_conformance'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The version number of the DDL dictionary that this dictionary\n conforms to.'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'ddl_conformance'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Version'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary.namespace',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.namespace'],
< '_definition.update': [u'2006-12-05'],
< '_description.text': [u'\n The namespace code that may be prefixed (with a trailing colon\n ":") to an item tag defined in the defining dictionary when used \n in particular applications. Because tags must be unique, namespace\n codes are unlikely to be used in data files.'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'namespace'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary.title',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.title'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The common title of the dictionary. Will usually match the name\n attached to the data_ statement of the dictionary file.'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'title'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary.uri',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.uri'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The universal resource indicator of this dictionary.'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'uri'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Uri'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary.version',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary.version'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n A unique version identifier for the dictionary.'],
< '_name.category_id': [u'dictionary'],
< '_name.object_id': [u'version'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Version'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
< 'name': u'DICTIONARY_AUDIT',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_dictionary_audit.version'],
< '_category_key.name': [u'_dictionary_audit.version'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'DICTIONARY_AUDIT'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n Attributes for identifying and registering the dictionary. The items\n in this category are NOT used as attributes of individual data items.'],
< '_name.category_id': [u'DICTIONARY'],
< '_name.object_id': [u'DICTIONARY_AUDIT']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_audit.date',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_audit.date'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n The date of each dictionary revision.'],
< '_name.category_id': [u'dictionary_audit'],
< '_name.object_id': [u'date'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Date'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_audit.revision',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_audit.revision'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n A description of the revision applied for the _dictionary_audit.version.'],
< '_name.category_id': [u'dictionary_audit'],
< '_name.object_id': [u'revision'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Describe'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_audit.version',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
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< u'_type.purpose',
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< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_audit.version'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n A unique version identifier for each revision of the dictionary.'],
< '_name.category_id': [u'dictionary_audit'],
< '_name.object_id': [u'version'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Version'],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
< 'name': u'DICTIONARY_VALID',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
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< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_dictionary_valid.application'],
< '_category_key.name': [u'_dictionary_valid.application'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'DICTIONARY_VALID'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n Data items which are used to specify the contents of definitions in\n the dictionary in terms of the _definition.scope and the required\n and prohibited attributes.'],
< '_name.category_id': [u'DICTIONARY'],
< '_name.object_id': [u'DICTIONARY_VALID']}},
< {'inloop': {'_method.expression': 0L,
< '_method.purpose': 0L},
< 'loops': [[u'_method.purpose', u'_method.expression']],
< 'name': u'dictionary_valid.application',
< 'precisions': {'_type.dimension': [[None]]},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
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< u'_method.expression'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_method.expression': ['TEXTFIELD'],
< '_method.purpose': ['UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.dimension': [['INT']],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_valid.application'],
< '_definition.update': [u'2013-02-12'],
< '_description.text': [u'\n Provides the information identifying the definition scope (\n from the _definition.scope enumeration list) and the validity \n options (from the _dictionary_valid.option enumeration list), \n as a two element list. This list signals the validity of applying\n the attributes given in _dictionary_valid.attributes.'],
< '_method.expression': [u'\n _dictionary_valid.application \n = [_dictionary_valid.scope,_dictionary_valid.option]'],
< '_method.purpose': [u'Definition'],
< '_name.category_id': [u'dictionary_valid'],
< '_name.object_id': [u'application'],
< '_type.container': [u'List'],
< '_type.contents': [u'Code'],
< '_type.dimension': [['2']],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
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< 'save_blocks': [],
< 'tags': [u'_definition.id',
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< 'types': {'_definition.class': ['UQSTRING'],
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< '_definition.update': ['UQSTRING'],
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< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
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< '_type.dimension': [[]],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_valid.attributes'],
< '_definition.update': [u'2013-03-06'],
< '_description.text': [u'\n A list of the attribute names and categories that are assessed\n for application in the item, category and dictionary definitions.'],
< '_name.category_id': [u'dictionary_valid'],
< '_name.object_id': [u'attributes'],
< '_type.container': [u'List'],
< '_type.contents': [u'Name'],
< '_type.dimension': [[]],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'dictionary_valid.scope',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
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< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_valid.scope'],
< '_definition.update': [u'2015-01-28'],
< '_description.text': [u'\n The scope to which the specified restriction on usable\n attributes applies. '],
< '_enumeration_set.detail': [u'restriction applies to dictionary definition data frame',
< u'restriction applies to a category definition save frame',
< u'restriction applies to an item definition save frame'],
< '_enumeration_set.state': [u'Dictionary',
< u'Category',
< u'Item'],
< '_name.category_id': [u'dictionary_valid'],
< '_name.object_id': [u'scope'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
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< 'name': u'dictionary_valid.option',
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< 'save_blocks': [],
< 'tags': [u'_definition.id',
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< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_valid.option'],
< '_definition.update': [u'2013-03-06'],
< '_description.text': [u'\n Option codes for applicability of attributes in definitions.'],
< '_enumeration.default': [u'Recommended'],
< '_enumeration_set.detail': [u'attribute must be present in definition frame',
< u'attribute is usually in definition frame',
< u'attribute must not be used in definition frame'],
< '_enumeration_set.state': [u'Mandatory',
< u'Recommended',
< u'Prohibited'],
< '_name.category_id': [u'dictionary_valid'],
< '_name.object_id': [u'option'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
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< 'tags': [u'_definition.id',
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< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_dictionary_xref.code'],
< '_category_key.name': [u'_dictionary_xref.code'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'DICTIONARY_XREF'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n Data items which are used to cross reference other dictionaries that\n have defined the same data items. Data items in this category are NOT \n o used as attributes of individual data items.'],
< '_name.category_id': [u'DICTIONARY'],
< '_name.object_id': [u'DICTIONARY_XREF']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_xref.code',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_xref.code'],
< '_definition.update': [u'2006-11-27'],
< '_description.text': [u'\n A code identifying the cross-referenced dictionary.'],
< '_name.category_id': [u'dictionary_xref'],
< '_name.object_id': [u'code'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_xref.date',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_xref.date'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n Date of the cross-referenced dictionary.'],
< '_name.category_id': [u'dictionary_xref'],
< '_name.object_id': [u'date'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Date'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_xref.format',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_xref.format'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n Format of the cross referenced dictionary.'],
< '_name.category_id': [u'dictionary_xref'],
< '_name.object_id': [u'format'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_xref.name',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_xref.name'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n The name and description of the cross-referenced dictionary.'],
< '_name.category_id': [u'dictionary_xref'],
< '_name.object_id': [u'name'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'dictionary_xref.uri',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_dictionary_xref.uri'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n The source URI of the cross referenced dictionary data.'],
< '_name.category_id': [u'dictionary_xref'],
< '_name.object_id': [u'uri'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Uri'],
< '_type.purpose': [u'Audit'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'ENUMERATION',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'ENUMERATION'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-06-20'],
< '_description.text': [u'\n The attributes for restricting the values of defined data items.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'ENUMERATION']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration.def_index_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration.def_index_id'],
< '_definition.update': [u'2012-05-07'],
< '_description.text': [u'\n Specifies the data name with a value used as an index to the \n DEFAULT enumeration list (in category enumeration_default)\n in order to select the default enumeration value for the \n defined item. The value of the identified data item must match \n one of the _enumeration_default.index values.'],
< '_name.category_id': [u'enumeration'],
< '_name.object_id': [u'def_index_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration.default',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration.default'],
< '_definition.update': [u'2013-03-08'],
< '_description.text': [u'\n The default value for the defined item if it is not specified explicitly.'],
< '_name.category_id': [u'enumeration'],
< '_name.object_id': [u'default'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Implied'],
< '_type.purpose': [u'Encode'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'enumeration.mandatory',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration.mandatory'],
< '_definition.update': [u'2012-05-07'],
< '_description.text': [u' \n Yes or No flag on whether the enumerate states specified for an\n item in the current definition (in which item appears) MUST be\n used on instantiation.'],
< '_enumeration.default': [u'Yes'],
< '_enumeration_set.detail': [u'Use of state is mandatory',
< u'Use of state is unnecessary'],
< '_enumeration_set.state': [u'Yes', u'No'],
< '_name.category_id': [u'enumeration'],
< '_name.object_id': [u'mandatory'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration.range',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration.range'],
< '_definition.update': [u'2013-04-17'],
< '_description.text': [u'\n The inclusive range of values "from:to" allowed for the defined item.'],
< '_name.category_id': [u'enumeration'],
< '_name.object_id': [u'range'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Range'],
< '_type.purpose': [u'Encode'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
< 'name': u'ENUMERATION_DEFAULT',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_enumeration_default.index'],
< '_category_key.name': [u'_enumeration_default.index'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'ENUMERATION_DEFAULT'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n Loop of pre-determined default enumeration values indexed to a \n data item by the item _enumeration.def_index_id.'],
< '_name.category_id': [u'ENUMERATION'],
< '_name.object_id': [u'ENUMERATION_DEFAULT']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration_default.index',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration_default.index'],
< '_definition.update': [u'2013-04-17'],
< '_description.text': [u'\n Index key in the list default values referenced to by the value\n of _enumeration.def_index_id .'],
< '_name.category_id': [u'enumeration_default'],
< '_name.object_id': [u'index'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration_default.value',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration_default.value'],
< '_definition.update': [u'2013-04-17'],
< '_description.text': [u'\n Default enumeration value in the list referenced by the value of\n _enumeration.def_index_id. The reference index key is given by\n the value of _enumeration_default.index value.'],
< '_name.category_id': [u'enumeration_default'],
< '_name.object_id': [u'value'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Implied'],
< '_type.purpose': [u'Encode'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_category_key.name': 0L},
< 'loops': [[u'_category_key.name']],
< 'name': u'ENUMERATION_SET',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_category.key_id',
< u'_category_key.name'],
< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
< '_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_category.key_id': [u'_enumeration_set.state'],
< '_category_key.name': [u'_enumeration_set.state'],
< '_definition.class': [u'Loop'],
< '_definition.id': [u'ENUMERATION_SET'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-09-08'],
< '_description.text': [u'\n Attributes of data items which are used to define a\n set of unique pre-determined values.'],
< '_name.category_id': [u'ENUMERATION'],
< '_name.object_id': [u'ENUMERATION_SET']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration_set.detail',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration_set.detail'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n The meaning of the code (identified by _enumeration_set.state)\n in terms of the value of the quantity it describes.'],
< '_name.category_id': [u'enumeration_set'],
< '_name.object_id': [u'detail'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Describe'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration_set.state',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration_set.state'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n Permitted value state for the defined item.'],
< '_name.category_id': [u'enumeration_set'],
< '_name.object_id': [u'state'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'Key'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'enumeration_set.xref_code',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_enumeration_set.xref_code'],
< '_definition.update': [u'2011-06-27'],
< '_description.text': [u'\n Identity of the equivalent item in the dictionary\n referenced by the DICTIONARY_XREF attributes.'],
< '_name.category_id': [u'enumeration_set'],
< '_name.object_id': [u'xref_code'],
< '_type.container': [u'Single'],
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< '_definition.id': [u'_enumeration_set.xref_dictionary'],
< '_definition.update': [u'2011-06-27'],
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< {'inloop': {},
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< 'values': {'_definition.class': [u'Attribute'],
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< '_enumeration_set.state': [u'Ignore',
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< '_description.text': [u'\n Code identifying how a definition save frame is to be imported.\n "Full" imports the entire definition frame including the leading \n and trailing save statements.\n "Contents" imports only the lines within the save frame.'],
< '_enumeration.default': [u'Contents'],
< '_enumeration_set.detail': [u'import requested definition with frame',
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< 'values': {'_definition.class': [u'Attribute'],
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< '_definition.update': [u'2015-04-24'],
< '_description.text': [u' \n A Table mapping attributes defined individually in category IMPORT to\n their values; used to import definitions from other dictionaries. '],
< '_method.expression': [u'\n\twith id as import_details\n\t_import_details.single = {"file":id.file_id, \n \t\t\t\t\t"save":id.frame_id,\n\t\t\t\t\t"mode":id.mode,\n\t\t\t\t\t"dupl":id.if_dupl, \n\t\t\t\t\t"miss":id.if_miss}'],
< '_method.purpose': [u'Evaluation'],
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< '_type.purpose': [u'Internal']}},
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< 'values': {'_definition.class': [u'Attribute'],
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< '_enumeration_set.detail': [u'filename/URI of source dictionary',
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< u'mode for including save frames',
< u'option for duplicate entries',
< u'option for missing duplicate entries'],
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< u'dupl',
< u'miss'],
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< 'loops': [],
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< '_definition.id': ['SQSTRING'],
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< '_enumeration.default': ['INT'],
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< '_name.category_id': ['UQSTRING'],
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< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_loop.level'],
< '_definition.update': [u'2012-05-07'],
< '_description.text': [u'\n Specifies the level of the loop structure in which a defined\n item must reside if it used in a looped list.'],
< '_enumeration.default': ['1'],
< '_enumeration.range': [u'1:'],
< '_name.category_id': [u'loop'],
< '_name.object_id': [u'level'],
< '_type.container': [u'Single'],
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< '_type.purpose': [u'Number'],
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< {'inloop': {'_category_key.name': 0L},
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< 'types': {'_category.key_id': ['SQSTRING'],
< '_category_key.name': ['SQSTRING'],
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< '_description.text': [u'\n Methods used for evaluating, validating and defining items.'],
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< '_name.object_id': [u'METHOD']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'method.expression',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_method.expression'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The method expression for the defined item.'],
< '_name.category_id': [u'method'],
< '_name.object_id': [u'expression'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Text'],
< '_type.purpose': [u'Method'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'method.purpose',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_method.purpose'],
< '_definition.update': [u'2006-11-16'],
< '_description.text': [u'\n The purpose and scope of the method expression.'],
< '_enumeration.default': [u'Evaluation'],
< '_enumeration_set.detail': [u'method evaluates an item from related item values',
< u'method generates attribute value(s) in the definition',
< u'method compares an evaluation with existing item value'],
< '_enumeration_set.state': [u'Evaluation',
< u'Definition',
< u'Validation'],
< '_name.category_id': [u'method'],
< '_name.object_id': [u'purpose'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'NAME',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'NAME'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-06-20'],
< '_description.text': [u'\n Attributes for identifying items and item categories.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'NAME']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'name.category_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_name.category_id'],
< '_definition.update': [u'2011-07-27'],
< '_description.text': [u'\n The name of the category in which a category or item resides.'],
< '_name.category_id': [u'name'],
< '_name.object_id': [u'category_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Name'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'name.linked_item_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_name.linked_item_id'],
< '_definition.update': [u'2011-12-08'],
< '_description.text': [u'\n Dataname of an equivalent item in another category which has a \n common set of values, or, in the definition of a type Su\n item is the name of the associated Measurement item to \n which the standard uncertainty applies.'],
< '_name.category_id': [u'name'],
< '_name.object_id': [u'linked_item_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'name.object_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_name.object_id'],
< '_definition.update': [u'2011-07-27'],
< '_description.text': [u'\n The object name of a category or name unique within the \n category or family of categories.'],
< '_name.category_id': [u'name'],
< '_name.object_id': [u'object_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Name'],
< '_type.purpose': [u'Identify'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'TYPE',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
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< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'TYPE'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2011-06-26'],
< '_description.text': [u"\n Attributes which specify the 'typing' of data items."],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'TYPE']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'type.container',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQ3STRING',
< 'SQ3STRING',
< 'SQ3STRING',
< 'SQSTRING',
< 'SQ3STRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.container'],
< '_definition.update': [u'2013-04-07'],
< '_description.text': [u'\n The CONTAINER type of the defined data item value. '],
< '_enumeration.default': [u'Single'],
< '_enumeration_set.detail': [u'single value',
< u'values as List or by boolean ,|&!* or range : ops',
< u'ordered set of values bounded by [] and separated by\n commas. Elements need not be of same contents type.',
< u'ordered set of numerical values bounded by [] and \n separated by commas. Operations across arrays are\n equivalent to operations across elements of the Array.',
< u'ordered set of numerical values for a tensor bounded by \n [] and separated by commas. Tensor operations such as\n dot and cross products, are valid cross matrix objects.',
< u'id:value elements bounded by {}; separated by commas',
< u'a STAR construction with key:value elements bounded\n by ${..}$ and separated by commas.\n The id tags below are privileged and optional.\n source - filename or URI\n block - data blockname\n frame - framecode or [framecode,framecode,..]\n item - dataname or [dataname,dataname,..]\n key - key value if item is in a list'],
< '_enumeration_set.state': [u'Single',
< u'Multiple',
< u'List',
< u'Array',
< u'Matrix',
< u'Table',
< u'Ref-table'],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'container'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_description_example.case': 1L,
< '_description_example.detail': 1L,
< '_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail'],
< [u'_description_example.case',
< u'_description_example.detail']],
< 'name': u'type.contents',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default',
< u'_description_example.case',
< u'_description_example.detail'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_description_example.case': ['DQSTRING',
< 'DQSTRING',
< 'DQSTRING',
< 'DQSTRING'],
< '_description_example.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'DQ3STRING'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.contents'],
< '_definition.update': [u'2013-04-24'],
< '_description.text': [u"\n Syntax of the value elements within the container type. \n This may be a single enumerated code, or, in the case of a list, \n a comma-delimited sequence of codes, or, if there are alternate \n types, a boolean-linked (or range) sequence of codes.\n The typing of elements is determined by the replication \n of the minimum set of states declared. Where the definition is of\n a 'Table' container this attribute describes\n the construction of the value elements within those (Table) values."],
< '_description_example.case': [u'Integer',
< u'Real,Integer',
< u'List(Real,Code)',
< u'Text|Real'],
< '_description_example.detail': [u'content is a single or multiple integer(s)',
< u'List elements of a real number and an integer',
< u'List of Lists of a real number and a code',
< u'content is either text OR a real number'],
< '_enumeration.default': [u'Text'],
< '_enumeration_set.detail': [u'case-sens strings or lines of STAR characters',
< u'case-insens contig. string of STAR characters',
< u'case-insens contig. string of alpha-num chars or underscore',
< u'case-insens contig. STAR string with leading underscore',
< u'case-sens string indentifying an external file',
< u'case-sens string as universal resource indicator of a file',
< u'ISO standard date format <yyyy>-<mm>-<dd>',
< u'version digit string of the form <major>.<version>.<update>',
< u'integer limits of an Array/Matrix/List in square brackets',
< u'inclusive range of numerical values min:max',
< u'unsigned integer number',
< u'unsigned non-zero integer number',
< u'positive or negative integer number',
< u'floating-point real number',
< u'floating-point imaginary number',
< u'complex number <R>+j<I>',
< u'binary number \\b<N>',
< u'hexadecimal number \\x<N>',
< u'octal number \\o<N>',
< u'implied by the context of the attribute',
< u'The contents have the same form as those of the attribute referenced by\n _type.contents_referenced_id.'],
< '_enumeration_set.state': [u'Text',
< u'Code',
< u'Name',
< u'Tag',
< u'Filename',
< u'Uri',
< u'Date',
< u'Version',
< u'Dimension',
< u'Range',
< u'Count',
< u'Index',
< u'Integer',
< u'Real',
< u'Imag',
< u'Complex',
< u'Binary',
< u'Hexadecimal',
< u'Octal',
< u'Implied',
< u'ByReference'],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'contents'],
< '_type.container': [u'Multiple'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'type.contents_referenced_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.update',
< u'_definition.class',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.contents_referenced_id'],
< '_definition.update': [u'2015-04-24'],
< '_description.text': [u"\n The value of the _definition.id attribute of an attribute definition\n whose type is to be used also as the type of this item. Meaningful only\n when this item's _type.contents attribute has value 'ByReference'."],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'contents_referenced_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify']}},
< {'inloop': {'_description_example.case': 0L,
< '_description_example.detail': 0L},
< 'loops': [[u'_description_example.case',
< u'_description_example.detail']],
< 'name': u'type.dimension',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_description_example.case',
< u'_description_example.detail'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_description_example.case': ['DQSTRING',
< 'DQSTRING',
< 'DQSTRING'],
< '_description_example.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.dimension'],
< '_definition.update': [u'2013-04-17'],
< '_description.text': [u'\n The dimensions of a list or matrix of elements as a text string \n within bounding square brackets.'],
< '_description_example.case': [u'[3,3]',
< u'[6]',
< u'[]'],
< '_description_example.detail': [u'3x3 matrix of elements',
< u'list of 6 elements',
< u'unknown number of list elements'],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'dimension'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Dimension'],
< '_type.purpose': [u'Encode'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_description_example.case': 1L,
< '_description_example.detail': 1L,
< '_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail'],
< [u'_description_example.case',
< u'_description_example.detail']],
< 'name': u'type.indices',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.update',
< u'_definition.class',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default',
< u'_description_example.case',
< u'_description_example.detail'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_description_example.case': ['SQSTRING',
< 'SQSTRING'],
< '_description_example.detail': ['SQSTRING',
< 'SQSTRING'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'TEXTFIELD'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.indices'],
< '_definition.update': [u'2015-04-24'],
< '_description.text': [u"\n Used to specify the syntax construction of indices of the entries in the\n defined object when the defined object has 'Table' as its\n _type.container attribute. Values are a subset of the codes and\n constructions defined for attribute _type.contents, accounting\n for the fact that syntactically, indices are always case-sensitive\n quoted strings.\n\n Meaningful only when the defined item has _type.container 'Table'."],
< '_description_example.case': [u'Code',
< u'Uri'],
< '_description_example.detail': [u'indices belong to an enumerated set of pre-defined codes',
< u'indices have the form of URIs'],
< '_enumeration.default': [u'Text'],
< '_enumeration_set.detail': [u'a case-sensitive string/lines of text',
< u'name of an external file',
< u'code used for indexing data or referencing data resources',
< u'ISO date format yyyy-mm-dd',
< u'an universal resource identifier string, per RFC 3986',
< u'version digit string of the form <major>.<version>.<update>',
< u'\n Indices have the same form as the contents of the attribute identified by\n _type.indices_referenced_id'],
< '_enumeration_set.state': [u'Text',
< u'Filename',
< u'Code',
< u'Date',
< u'Uri',
< u'Version',
< u'ByReference'],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'indices'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'type.indices_referenced_id',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.update',
< u'_definition.class',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.container',
< u'_type.contents'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.indices_referenced_id'],
< '_definition.update': [u'2015-04-24'],
< '_description.text': [u"\n The _definition.id attribute of a definition whose type describes the\n form and construction of the indices of entries in values of the present item.\n\n Meaningful only when the defined item's _type.container attribute has\n value 'Table', and its _type.indices attribute has value 'ByReference'."],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'indices_referenced_id'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Tag'],
< '_type.purpose': [u'Identify']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'type.purpose',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.purpose'],
< '_definition.update': [u'2013-03-06'],
< '_description.text': [u'\n The primary purpose or function the defined data item serves in a\n dictionary or a specific data instance.'],
< '_enumeration.default': [u'Describe'],
< '_enumeration_set.detail': [u' >>> Applied ONLY in the DDLm Reference Dictionary <<<\n Used to type the SPECIAL attribute "_import.get" that\n is present in dictionaries to instigate the importation\n of external dictionary definitions.',
< u' >>> Applied ONLY in the DDLm Reference Dictionary <<<\n Used to type the attribute "_method.expression" that \n is present in dictionary definitions to provide the \n text method expressing the defined item in terms of\n other defined items.',
< u' >>> Applied ONLY in the DDLm Reference Dictionary <<<\n Used to type attributes employed to record the audit \n definition information (creation date, update version and\n cross reference codes) of items, categories and files.',
< u' >>> Applied ONLY in the DDLm Reference Dictionary <<<\n Used to type attributes that identify an item tag (or\n part thereof), save frame or the URI of an external file. ',
< u' *** Used to EXTEND the DDLm Reference Dictionary ***\n Used in a definition, residing in the "extensions" \n save frame of a domain dictionary, to specify a new\n enumeration state using an Evaluation method.',
< u' Used to type items with values that are descriptive\n text intended for human interpretation.',
< u' Used to type items with values that are text or codes \n that are formatted to be machine parsible.',
< u' Used to type items with values that are restricted to \n codes present in their "enumeration_set.state" lists.',
< u' Used to type an item with a value that is unique within \n the looped list of these items, and may be used as a\n reference "key" to identify a specific packet of items \n within the category.',
< u' Used to type an item with a value that is unique within\n a looped list of items belonging to another category.\n The definition of this item must contain the attribute\n "_name.linked_item_id" specifying the data name of the\n key item for this list. The defined item represents a\n a foreign key linking packets in this category list to \n packets in another category.',
< u' Used to type items with value strings composed of\n separate parts. These will usually need to be separated \n and parsed for complete interpretation and application.',
< u' Used to type items that are numerical and exact (i.e. \n no standard uncertainty value). ',
< u" Used to type an item with a numerically estimated value \n that has been recorded by measurement or derivation. This \n value must be accompanied by its standard uncertainty \n (SU) value, expressed either as:\n 1) appended integers, in parentheses (), at the\n precision of the trailing digits, or\n 2) a separately defined item with the same name as the \n measurand item but with an additional suffix '_su'.",
< u' Used to type an item with a numerical value that is the \n standard uncertainty of an item with the identical name\n except for the suffix \'_su\'. The definition of an SU item \n must include the attribute "_name.linked_item_id" which\n explicitly identifies the associated measurand item.',
< u' Used to type items that serve only internal purposes of the dictionary\n in which they appear. The particular purpose served is not defined by\n this state.'],
< '_enumeration_set.state': [u'Import',
< u'Method',
< u'Audit',
< u'Identify',
< u'Extend',
< u'Describe',
< u'Encode',
< u'State',
< u'Key',
< u'Link',
< u'Composite',
< u'Number',
< u'Measurand',
< u'SU',
< u'Internal'],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'purpose'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {'_enumeration_set.detail': 0L,
< '_enumeration_set.state': 0L},
< 'loops': [[u'_enumeration_set.state',
< u'_enumeration_set.detail']],
< 'name': u'type.source',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration_set.state',
< u'_enumeration_set.detail',
< u'_enumeration.default'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_enumeration_set.detail': ['TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD'],
< '_enumeration_set.state': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_type.source'],
< '_definition.update': [u'2013-04-16'],
< '_description.text': [u'\n The origin or source of the defined data item, indicating by what \n recording process it has been added to the domain instance.'],
< '_enumeration.default': [u'Selected'],
< '_enumeration_set.detail': [u' A value (numerical or otherwise) recorded by\n observation or measurement during the experimental \n collection of data. This item is PRIMITIVE.',
< u' A value (numerical or otherwise) assigned as part of\n the data collection, analysis or modelling required\n for a specific domain instance. These assignments \n often represent a decision made that determines the\n course of the experiment (and therefore may be deemed\n PRIMITIVE) or a particular choice in the way the data\n was analysed (and therefore may be considered NOT\n PRIMITIVE). ',
< u' A value or tag used in the construction of looped \n lists of data. Typically identifying an item whose\n unique value is the reference key for a loop category\n and/or an item which as values in common with those \n of another loop category and is considered a Link\n between these lists.',
< u' A quantity derived from other data items within the \n domain instance. This item is NOT PRIMITIVE.'],
< '_enumeration_set.state': [u'Recorded',
< u'Assigned',
< u'Related',
< u'Derived'],
< '_name.category_id': [u'type'],
< '_name.object_id': [u'source'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'UNITS',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['UQSTRING'],
< '_definition.scope': ['UQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING']},
< 'values': {'_definition.class': [u'Set'],
< '_definition.id': [u'UNITS'],
< '_definition.scope': [u'Category'],
< '_definition.update': [u'2013-03-06'],
< '_description.text': [u'\n The attributes for specifying units of measure.'],
< '_name.category_id': [u'ATTRIBUTES'],
< '_name.object_id': [u'UNITS']}},
< {'inloop': {},
< 'loops': [],
< 'name': u'units.code',
< 'precisions': {},
< 'save_blocks': [],
< 'tags': [u'_definition.id',
< u'_definition.class',
< u'_definition.update',
< u'_description.text',
< u'_name.category_id',
< u'_name.object_id',
< u'_type.purpose',
< u'_type.source',
< u'_type.container',
< u'_type.contents',
< u'_enumeration.default',
< u'_import.get'],
< 'types': {'_definition.class': ['UQSTRING'],
< '_definition.id': ['SQSTRING'],
< '_definition.update': ['UQSTRING'],
< '_description.text': ['TEXTFIELD'],
< '_enumeration.default': ['UQSTRING'],
< '_import.get': [[{'file': 'UQSTRING',
< 'save': 'UQSTRING'}]],
< '_name.category_id': ['UQSTRING'],
< '_name.object_id': ['UQSTRING'],
< '_type.container': ['UQSTRING'],
< '_type.contents': ['UQSTRING'],
< '_type.purpose': ['UQSTRING'],
< '_type.source': ['UQSTRING']},
< 'values': {'_definition.class': [u'Attribute'],
< '_definition.id': [u'_units.code'],
< '_definition.update': [u'2012-01-25'],
< '_description.text': [u'\n A code which identifies the units of measurement.'],
< '_enumeration.default': [u'Arbitrary'],
< '_import.get': [[{'file': u'templ_enum.cif',
< 'save': u'units_code'}]],
< '_name.category_id': [u'units'],
< '_name.object_id': [u'code'],
< '_type.container': [u'Single'],
< '_type.contents': [u'Code'],
< '_type.purpose': [u'State'],
< '_type.source': [u'Assigned']}}],
< 'tags': [u'_dictionary.title',
< u'_dictionary.class',
< u'_dictionary.version',
< u'_dictionary.date',
< u'_dictionary.uri',
< u'_dictionary.ddl_conformance',
< u'_dictionary.namespace',
< u'_description.text',
< u'_dictionary_valid.application',
< u'_dictionary_valid.attributes',
< u'_dictionary_audit.version',
< u'_dictionary_audit.date',
< u'_dictionary_audit.revision'],
< 'types': {'_description.text': ['TEXTFIELD'],
< '_dictionary.class': ['UQSTRING'],
< '_dictionary.date': ['UQSTRING'],
< '_dictionary.ddl_conformance': ['UQSTRING'],
< '_dictionary.namespace': ['UQSTRING'],
< '_dictionary.title': ['UQSTRING'],
< '_dictionary.uri': ['UQSTRING'],
< '_dictionary.version': ['UQSTRING'],
< '_dictionary_audit.date': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
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< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_dictionary_audit.revision': ['TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD',
< 'TEXTFIELD'],
< '_dictionary_audit.version': ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< '_dictionary_valid.application': [['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING'],
< ['UQSTRING', 'UQSTRING']],
< '_dictionary_valid.attributes': [['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< ['UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING',
< 'UQSTRING'],
< ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< ['SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING',
< 'SQSTRING'],
< ['UQSTRING', 'UQSTRING']]},
< 'values': {'_description.text': [u'\n This dictionary contains the definitions of attributes that\n make up the DDLm dictionary definition language. It provides \n the meta meta data for all CIF dictionaries.'],
< '_dictionary.class': [u'Reference'],
< '_dictionary.date': [u'2015-05-07'],
< '_dictionary.ddl_conformance': [u'3.11.09'],
< '_dictionary.namespace': [u'DdlDic'],
< '_dictionary.title': [u'DDL_DIC'],
< '_dictionary.uri': [u'www.iucr.org/cif/dic/ddl.dic'],
< '_dictionary.version': [u'3.11.09'],
< '_dictionary_audit.date': [u'2004-11-09',
< u'2004-11-10',
< u'2004-11-11',
< u'2004-11-12',
< u'2004-11-13',
< u'2004-11-16',
< u'2004-11-18',
< u'2005-11-22',
< u'2005-12-12',
< u'2006-02-02',
< u'2006-02-07',
< u'2006-02-12',
< u'2006-02-16',
< u'2006-03-07',
< u'2006-03-22',
< u'2006-05-09',
< u'2006-06-16',
< u'2006-06-17',
< u'2006-06-18',
< u'2006-06-20',
< u'2006-06-27',
< u'2006-07-18',
< u'2006-08-30',
< u'2006-08-31',
< u'2006-10-31',
< u'2006-11-09',
< u'2006-11-16',
< u'2006-12-05',
< u'2006-12-21',
< u'2007-02-06',
< u'2007-02-08',
< u'2007-03-18',
< u'2007-10-11',
< u'2008-01-17',
< u'2008-02-12',
< u'2008-03-28',
< u'2008-05-18',
< u'2008-08-05',
< u'2011-01-27',
< u'2011-03-25',
< u'2011-06-07',
< u'2011-06-21',
< u'2011-06-22',
< u'2011-06-23',
< u'2011-06-27',
< u'2011-06-29',
< u'2011-06-30',
< u'2011-07-28',
< u'2011-08-15',
< u'2011-12-08',
< u'2012-01-25',
< u'2012-05-07',
< u'2012-10-16',
< u'2012-11-20',
< u'2013-02-12',
< u'2013-02-22',
< u'2013-02-25',
< u'2013-03-03',
< u'2013-03-06',
< u'2013-04-11',
< u'2013-04-16',
< u'2013-04-24',
< u'2013-09-08',
< u'2014-09-18',
< u'2015-01-27',
< u'2015-01-27',
< u'2015-01-28',
< u'2015-05-07'],
< '_dictionary_audit.revision': [u'\n Change definition.import_id to definition_import.id in many defs.\n Insert category DEFINITION_IMPORT and the items .id, .conflict,\n .protocol and .source.',
< u'\n Make further changes to the DEFINITION_IMPORT definitions and\n introduce the DEFINITION_TEMPLATE category.',
< u'\n Introduce an IMPORT category containing IMPORT_DICTIONARY, \n IMPORT_DEFINITION, IMPORT_CATEGORY, IMPORT_ATTRIBUTE.\n Change DEFINITION_TEMPLATE to IMPORT_TEMPLATE.',
< u'\n Major changes to all the new attributes. Introduce categories\n DEFINITION_CONTEXT.',
< u'\n Cleaned up the IMPORT changes and cases of enumerates.',
< u'\n Further changes to IMPORT definitions.',
< u'\n Some minor correction of typos',
< u'\n Changed _dictionary.name to _dictionary.filename\n Changed _dictionary_xref.name to _dictionary_xref.filename\n Added _dictionary.title to describe the common name of the dictionary',
< u'\n Changed ddl to ddl_attr\n Added Template and Function to _dictionary.class',
< u'\n Add the definition of _dictionary_xref.source.',
< u'\n Add import attribute definitions',
< u'\n Remove save frames from dictionary attributes.\n Change the attribute _dictionary.parent_name to _dictionary.parent_id',
< u'\n In the import_*.conflict definitions change the enumeration state Unique \n to Ignore, and change the default state to Error.\n In the import_*.missing definitions change default enumeration state to\n Error.',
< u'\n Structural changes to the file to conform with the import model 3.\n Move the template file for *.relational_id to com_att.dic\n Change all references to *.relational_id into the tuple format.\n Move the _codes_ddl.units_code to enum_set.dic and insert the\n import_enum_set.id tuples.',
< u'\n Rename _enumeration.default_index_id to _enumeration.def_index_id.\n Correct the attributes _enumeration_default.index and *.value.',
< u'\n Reword many of the import attributes.\n Correct the tuple description for import_dictionary.\n Insert all of the definitions for import_defaults attributes.\n Update _dictionary.class definition - change "Template" to "Import".\n Remove _enumeration.scope "open" from _definition_context.domain.',
< u'\n Major revamp of TYPE attributes... changed:\n _type.value to _type.contents and expand enumeration list.\n _type.purpose has new role and different enumeration states.\n _name.object_id changed to _name.object_id.\n _enumeration_set.code becomes _enumeration_set.state.\n Changed the _type.value (now .contents) states to match expanded list.\n Added _dictionary.ddl_conformance attribute.\n Changed _category.join_set_id to _category.join_cat_id.\n Remove _enumeration.scope definition.',
< u'\n Change the states of _type.purpose. ',
< u'\n Correct _type.contents value in import_dictionary.id. ',
< u"\n Change state 'Point' to 'Link' in _type.contents definition.\n Add Formula to _type.contents",
< u'\n Change all IMPORT attributes and apply.\n Add _dictionary.namespace attribute and apply.\n Add states to _definition.class and apply.\n Add _enumeration_set.scope.\n Add .context to ENUMERATE_SET, ENUMERATE_DEFAULT, DESCRIPTION_EXAMPLE',
< u'\n Change the descriptions of the _type.container states.\n The _enumeration_set.scope removed (enumeration.mandatory used).\n In _type_array.dimension change _type.contents to List.',
< u"\n Change 'att' to 'sta' in the imports of _type.contents and _units.code.\n Replace states 'vector' and 'matrix' in _type.container with 'array'.\n In _type.purpose change 'model' to 'assigned'; 'observe' to 'observed';\n and 'measure' to 'measured'.",
< u'\n Remove the category TYPE_ARRAY and insert _type.dimension\n Replace _description.compact with _description.common\n Replace _description.abbreviated with _description.key_words',
< u"\n Remove all attributes and categories referring to 'context'.",
< u'\n Replace _method.id with method.purpose.\n Redefine the DICTIONARY_VALID values.',
< u'\n Apply _definition.scope changes.\n Add _category.parent_join. \n Add _dictionary.xref_code. \n Add _enumeration_set.xref_dictionary.\n Remove all relational keys.',
< u'\n Rewording of description.text in DDL_ATTR and definition.namespace\n Rewording of category_mandatory.item_id\n Reworded descriptions of definition.class descriptions.\n Removed dictionary.filename.\n Corrected examples in type.dimension.\n Remove dictionary.parent_id and dictionary.parent_uri.',
< u'\n Default for _category.parent_join is now "No"',
< u'\n Change _category_key.item_id to _category_key.generic\n Add _category_key.primitive',
< u'\n Change the _type.purpose of _category_key.generic and .primitive\n to Identify',
< u'\n Change the description for _name.linked_item_id',
< u'\n Correct the _type.dimension assignments to [n[m]].\n Remove _type_array.dimension from _type.dimension definition.',
< u"\n Change 'Definition' to 'Evaluation' in import_list.id. \n Changed import.scope entries to leading uc character.",
< u"\n Change 'Itm' to 'Def' in import.scope.",
< u'\n Update the definition of _type.dimension.',
< u'\n Changed 2 type.contents values from "Implied" to "Inherited"\n Change import_list.id to be ((.....))\n',
< u'\n Correct _type.dimension definition.',
< u'\n Change definition scope of Head category to "Dictionary"\n Remove all tabs and replace with blank string',
< u'\n In the attribute import_list.id\n Change _type.contents Tuple(Code,Tag,Uri,Code,Code) \n To _type.contents Tuple(Code,Ctag,Uri,Code,Code)\n In the attribute import.block\n Change _type.contents Tag\n To _type.contents Ctag\n And change the case examples',
< u'\n Remove the Tuple and Array enumerations from _type.container\n Change category class enumeration from List to Loop; and change\n all invocations of _category.class in the definitions\n Introduce nested save frames for expressing nested categories.',
< u'\nReconfigure _dictionary_valid attribures into lists, and reset the\nattribute application criteria at the rear of the DDL dictionary.',
< u'\nChange IMPORT_LIST to IMPORT_TABLE. Change the IMPORT arguments to\nmatch this. Change the import_list.id invocations to import_table\nequivalents. Add _enumeration_set.table_tag.',
< u'\nRemove IMPORT_TABLE. Change the IMPORT to a set category.\nInsert a import.get attribute to replace import_table.id\nRename the DDL_ATTR category as ATTRIBUTES',
< u'\nChange the _name.category_id value to reflect the parent category.',
< u'\nChange Reference in _type.purpose to Ref-key',
< u'\nChange Reference in _definition.class to Ref-loop.\nRemove import from type.contents and insert enumeration_set list.\nInsert name.category_id into every category definition.',
< u'\nAdd name.category_id and name.object_id to category definitions.\nRemove category.parent_id from category definitions.\nRemove definitions for category.parent_id and the CATEGORY_KEY\nand CATEGORY_MANDATORY definitions. Define category.key_id',
< u'\nAdd the state "Extend" to the type.purpose" attribute.',
< u'\nAdd types "Array" and "Matrix" to type.container attribute definition.\nAdd type "Su" to the type.purpose attribute definition.',
< u'\nFor import.get change the key "fram" to "save".',
< u'\nRevamp the type.purpose states. Remove state "Limit"\nAdd the new attribute type.source\nChange dictionary.class "Attribute" to "Reference"\nRemoved attribute enumeration_set.construct',
< u'\nCorrect enum states for type.contents and type.container',
< u'\nRemove "Implied" as an enumeration state for type.contents ',
< u"\nAdded missing loop statement to methods of dictionary_valid.application.\nCorrected the definition of the enumeration state 'Code' in type.contents.",
< u'\nAdd state value to enum_set loop of import.get defn as the key ',
< u"\nRemove the quotes from Multiple string in type.container definition \nAdd 'Functions' to the enumeration states of definition.class",
< u'\nAdded type.contents enum state "Implied" for category key definitions',
< u'\nAdded various attributes to conform with ALIGN requirements',
< u'\nAdded type.source to all definitions\nChange type.contents state "Table" to "Pairs"',
< u"\nRemoved 'Measured' as a state for type.source",
< u"\n Changed type.source 'Quantity' to 'Number' or 'Encode'\n State 'Float' in type.contents removed.",
< u'\n Attribute _alias.deprecation_date added.\n Attribute _category.key_list added.\n The attribute _category.key_list added to all Loop category defs.',
< u'\n Looped category _category_key replaces _category.key_list\n Added _category_key.name and changed all occurrences of \n _category.key_list to _category_key.name\n Changed _type.source and _type.purpose to Recommended (JRH)',
< u'\n Replaced stub category names with full category names in _name.category_id\n and _name.object_id.\n Corrected all _category.key_name to _category_key.name (JRH)',
< u'\n Converted to CIF2 format using automatic tool and post-editing for \n presentation (JRH). ',
< u'\n Created _dictionary_valid.scope and corrected dREL method for \n _dictionary_valid.application. ',
< u'\n Removed _enumerated.table_id and replaced with ByReference attributes\n _type.contents_referenced_id and _type.indices_referenced_id. Updated\n _type.contents and _type.purpose to describe the ByReference approach.\n Fixed _import.get dREL methods by moving individual table entries into\n a sub-category and adding reference and order attributes. (James Hester/\n John Bollinger)'],
< '_dictionary_audit.version': [u'3.3.00',
< u'3.3.01',
< u'3.3.02',
< u'3.3.03',
< u'3.3.04',
< u'3.3.05',
< u'3.3.06',
< u'3.3.07',
< u'3.3.08',
< u'3.3.09',
< u'3.3.10',
< u'3.4.01',
< u'3.4.02',
< u'3.5.01',
< u'3.5.02',
< u'3.5.03',
< u'3.6.01',
< u'3.6.02',
< u'3.6.03',
< u'3.6.04',
< u'3.6.05',
< u'3.6.06',
< u'3.6.07',
< u'3.6.08',
< u'3.6.09',
< u'3.6.10',
< u'3.7.01',
< u'3.7.02',
< u'3.7.03',
< u'3.7.04',
< u'3.7.05',
< u'3.7.06',
< u'3.7.07',
< u'3.7.08',
< u'3.7.09',
< u'3.7.10',
< u'3.7.11',
< u'3.7.12',
< u'3.7.13',
< u'3.7.14',
< u'3.8.01',
< u'3.8.02',
< u'3.8.03',
< u'3.8.04',
< u'3.8.05',
< u'3.8.06',
< u'3.8.07',
< u'3.8.08',
< u'3.8.08',
< u'3.9.01',
< u'3.9.02',
< u'3.10.01',
< u'3.10.02',
< u'3.10.03',
< u'3.10.04',
< u'3.10.05',
< u'3.10.06',
< u'3.10.07',
< u'3.10.08',
< u'3.11.01',
< u'3.11.02',
< u'3.11.03',
< u'3.11.04',
< u'3.11.05',
< u'3.11.06',
< u'3.11.07',
< u'3.11.08',
< u'3.11.09'],
< '_dictionary_valid.application': [[u'Dictionary',
< u'Mandatory'],
< [u'Dictionary',
< u'Recommended'],
< [u'Dictionary',
< u'Prohibited'],
< [u'Category', u'Mandatory'],
< [u'Category',
< u'Recommended'],
< [u'Category', u'Prohibited'],
< [u'Item', u'Mandatory'],
< [u'Item', u'Recommended'],
< [u'Item', u'Prohibited']],
< '_dictionary_valid.attributes': [[u'_dictionary.title',
< u'_dictionary.class',
< u'_dictionary.version',
< u'_dictionary.date',
< u'_dictionary.uri',
< u'_dictionary.ddl_conformance',
< u'_dictionary.namespace'],
< [u'_description.text',
< u'_dictionary_audit.version',
< u'_dictionary_audit.date',
< u'_dictionary_audit.revision'],
< [u'ALIAS',
< u'CATEGORY',
< u'DEFINITION',
< u'ENUMERATION',
< u'LOOP',
< u'METHOD',
< u'NAME',
< u'TYPE',
< u'UNITS'],
< [u'_definition.id',
< u'_definition.scope',
< u'_definition.class',
< u'_name.category_id',
< u'_name.object_id'],
< [u'_category.key_id',
< u'_category_key.name',
< u'_description.text'],
< [u'ALIAS',
< u'DICTIONARY',
< u'ENUMERATION',
< u'IMPORT',
< u'LOOP',
< u'TYPE',
< u'UNITS'],
< [u'_definition.id',
< u'_definition.update',
< u'_name.object_id',
< u'_name.category_id',
< u'_type.container',
< u'_type.contents'],
< [u'_definition.scope',
< u'_definition.class',
< u'_type.source',
< u'_type.purpose',
< u'_description.text',
< u'_description.common'],
< [u'CATEGORY', u'DICTIONARY']]}}]
< 17
---
> Traceback (most recent call last):
> File "scripts/cif_printout_Python", line 17, in <module>
> from pycodcif import parse, CifParserException
> ModuleNotFoundError: No module named 'pycodcif'
tests/shtests/cif_disorder_groups_007.sh: OK
tests/shtests/check_mandatory_presence_001.sh: OK
tests/shtests/cif_disorder_groups_005.sh: OK
tests/shtests/cif_disorder_groups_004.sh: OK
tests/shtests/print_cif_003.sh: OK
tests/shtests/have_equiv_timestamps_002.sh: OK
tests/shtests/are_equiv_meas_008.sh: OK
tests/shtests/cif_split_primitive_010.sh: OK
tests/shtests/molcif2sdf_001.sh: ./tests/shtests/molcif2sdf_001.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/have_equiv_lattices_003.sh: OK
tests/shtests/sprint_table_001.sh: OK
tests/shtests/new_datablock_001.sh: OK
tests/shtests/cif_find_duplicates_002.sh: OK
tests/shtests/cif2json_005.sh: OK
tests/shtests/cif_split_primitive_001.sh: OK
tests/shtests/escape_001.sh: OK
tests/shtests/have_equiv_bibliographies_007.sh: OK
tests/shtests/cif_cod_numbers_002.sh: Test skipped - not running tests requiring network access
tests/shtests/have_equiv_lattices_004.sh: OK
tests/shtests/are_equiv_meas_004.sh: OK
tests/shtests/set_loop_tag_004.sh: OK
tests/shtests/cif2json_004.sh: OK
tests/shtests/cif_split_005.sh: OK
tests/shtests/cod_manage_related_002.sh: OK
tests/shtests/set_loop_tag_009.sh: OK
tests/shtests/print_cif_001.sh: OK
tests/shtests/set_loop_tag_002.sh: OK
tests/shtests/has_inapplicable_value_002.sh: OK
tests/shtests/cif_filter_001.sh: OK
tests/shtests/cif_split_primitive_009.sh: OK
tests/shtests/have_equiv_lattices_001.sh: OK
tests/shtests/codcif2sdf_003.sh: ./tests/shtests/codcif2sdf_003.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.2
tests/shtests/have_equiv_lattices_007.sh: OK
tests/shtests/set_loop_tag_013.sh: OK
tests/shtests/check_mandatory_presence_004.sh: OK
tests/shtests/check_spacegroups_001.sh: OK
tests/shtests/cif_find_duplicates_007.sh: OK
tests/shtests/cif_molecule_001.sh: Test skipped - no AtomClassifier.pm
tests/shtests/check_occupancies_003.sh: OK
tests/shtests/have_equiv_bibliographies_009.sh: OK
tests/shtests/check_occupancies_004.sh: OK
tests/shtests/neighbour_list_from_mol_002.sh: Test skipped - no Chemistry::Mol and/or Chemistry::File::SMILES
tests/shtests/have_equiv_bibliographies_003.sh: OK
tests/shtests/cif_tcod_tree_007.sh: OK
tests/shtests/author_names_are_the_same_001.sh: OK
tests/shtests/rename_tag_001.sh: OK
tests/shtests/cif_printout_Python_002.sh: Python 3.7.5
FAILED:
1c1,4
< cif_printout_Python: tests/inputs/test-biblio-stray-vals.cif(1): ERROR, stray CIF values at the beginning of the input file.
---
> Traceback (most recent call last):
> File "scripts/cif_printout_Python", line 17, in <module>
> from pycodcif import parse, CifParserException
> ModuleNotFoundError: No module named 'pycodcif'
tests/shtests/have_equiv_timestamps_005.sh: OK
tests/shtests/cif_disorder_groups_002.sh: OK
tests/shtests/cif_find_duplicates_004.sh: OK
tests/shtests/sprint_message_001.sh: OK
tests/shtests/find_numbers_001.sh: OK
tests/shtests/have_equiv_timestamps_003.sh: OK
tests/shtests/check_simple_sg_generator_001.sh: OK
tests/shtests/utf8-to-cif_001.sh: OK
tests/shtests/cif_print_loop_001.sh: OK
tests/shtests/cod_manage_related_003.sh: OK
tests/shtests/msg_parse_001.sh: OK
tests/shtests/have_equiv_bibliographies_001.sh: OK
tests/shtests/check_spacegroups_003.sh: OK
tests/shtests/symop_algebra_004.sh: OK
tests/shtests/neighbour_list_from_obmol_001.sh: ./tests/shtests/neighbour_list_from_obmol_001.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/cif_find_duplicates_003.sh: OK
tests/shtests/parse_datetime_001.sh: OK
tests/shtests/set_loop_tag_011.sh: OK
tests/shtests/codcif2sdf_001.sh: ./tests/shtests/codcif2sdf_001.chk: 3: babel: not found
Test skipped - test only compatible with Open Babel version 2.3.0
tests/shtests/check_option_descriptions.sh: FAILED:
7a8
> scripts/cif_parse_old_star: options "--help", "--usage", "--version" are not described in help.
8a10
> scripts/cif_printout_Python: options "--do-not-unprefix-text", "--do-not-unfold-text", "--fix-errors", "--fix-duplicate-tags-with-same-values", "--fix-duplicate-tags-with-empty-values", "--fix-data-header", "--fix-datablock-names", "--fix-string-quotes", "--fix-missing-closing-double-quote", "--fix-missing-closing-single-quote", "--fix-ctrl-z", "--allow-uqstring-brackets", "--version" are not described in help.
tests/shtests/cif_parse_001.sh: OK
tests/shtests/have_equiv_bibliographies_010.sh: OK
tests/shtests/cif_hkl_check_002.sh: OK
tests/shtests/cif_tcod_tree_001.sh: OK
tools/help2man scripts/cif-to-utf8 --bugs-email cod-bugs@ibt.lt > doc/man/cif-to-utf8.1
tools/help2man scripts/cif2cod --bugs-email cod-bugs@ibt.lt > doc/man/cif2cod.1
tools/help2man scripts/cif2csv --bugs-email cod-bugs@ibt.lt > doc/man/cif2csv.1
tools/help2man scripts/cif2json --bugs-email cod-bugs@ibt.lt > doc/man/cif2json.1
tools/help2man scripts/cif2rdf --bugs-email cod-bugs@ibt.lt > doc/man/cif2rdf.1
tools/help2man scripts/cif2ref --bugs-email cod-bugs@ibt.lt > doc/man/cif2ref.1
tools/help2man scripts/cif2xyz --bugs-email cod-bugs@ibt.lt > doc/man/cif2xyz.1
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tools/help2man scripts/cif_cell_contents --bugs-email cod-bugs@ibt.lt > doc/man/cif_cell_contents.1
tools/help2man scripts/cif_classify --bugs-email cod-bugs@ibt.lt > doc/man/cif_classify.1
tools/help2man scripts/cif_cod_check --bugs-email cod-bugs@ibt.lt > doc/man/cif_cod_check.1
tools/help2man scripts/cif_cod_deposit --bugs-email cod-bugs@ibt.lt > doc/man/cif_cod_deposit.1
tools/help2man scripts/cif_cod_numbers --bugs-email cod-bugs@ibt.lt > doc/man/cif_cod_numbers.1
tools/help2man scripts/cif_correct_tags --bugs-email cod-bugs@ibt.lt > doc/man/cif_correct_tags.1
tools/help2man scripts/cif_create_AMCSD_pressure_temp_tags --bugs-email cod-bugs@ibt.lt > doc/man/cif_create_AMCSD_pressure_temp_tags.1
tools/help2man scripts/cif_dictionary_tags --bugs-email cod-bugs@ibt.lt > doc/man/cif_dictionary_tags.1
tools/help2man scripts/cif_diff --bugs-email cod-bugs@ibt.lt > doc/man/cif_diff.1
tools/help2man scripts/cif_distances --bugs-email cod-bugs@ibt.lt > doc/man/cif_distances.1
tools/help2man scripts/cif_estimate_Z --bugs-email cod-bugs@ibt.lt > doc/man/cif_estimate_Z.1
tools/help2man scripts/cif_eval_numbers --bugs-email cod-bugs@ibt.lt > doc/man/cif_eval_numbers.1
tools/help2man scripts/cif_fillcell --bugs-email cod-bugs@ibt.lt > doc/man/cif_fillcell.1
tools/help2man scripts/cif_filter --bugs-email cod-bugs@ibt.lt > doc/man/cif_filter.1
tools/help2man scripts/cif_find_duplicates --bugs-email cod-bugs@ibt.lt > doc/man/cif_find_duplicates.1
tools/help2man scripts/cif_find_symmetry --bugs-email cod-bugs@ibt.lt > doc/man/cif_find_symmetry.1
tools/help2man scripts/cif_fix_values --bugs-email cod-bugs@ibt.lt > doc/man/cif_fix_values.1
tools/help2man scripts/cif_hkl_COD_number --bugs-email cod-bugs@ibt.lt > doc/man/cif_hkl_COD_number.1
tools/help2man scripts/cif_hkl_check --bugs-email cod-bugs@ibt.lt > doc/man/cif_hkl_check.1
tools/help2man scripts/cif_mark_disorder --bugs-email cod-bugs@ibt.lt > doc/man/cif_mark_disorder.1
tools/help2man scripts/cif_merge --bugs-email cod-bugs@ibt.lt > doc/man/cif_merge.1
tools/help2man scripts/cif_molecule --bugs-email cod-bugs@ibt.lt > doc/man/cif_molecule.1
tools/help2man scripts/cif_mpod_v1_to_v2 --bugs-email cod-bugs@ibt.lt > doc/man/cif_mpod_v1_to_v2.1
tools/help2man scripts/cif_mpod_v1_to_v3 --bugs-email cod-bugs@ibt.lt > doc/man/cif_mpod_v1_to_v3.1
tools/help2man scripts/cif_mpod_v2_to_v1 --bugs-email cod-bugs@ibt.lt > doc/man/cif_mpod_v2_to_v1.1
tools/help2man scripts/cif_mpod_v3_to_v1 --bugs-email cod-bugs@ibt.lt > doc/man/cif_mpod_v3_to_v1.1
tools/help2man scripts/cif_overlay --bugs-email cod-bugs@ibt.lt > doc/man/cif_overlay.1
tools/help2man scripts/cif_p1 --bugs-email cod-bugs@ibt.lt > doc/man/cif_p1.1
tools/help2man scripts/cif_parse --bugs-email cod-bugs@ibt.lt > doc/man/cif_parse.1
tools/help2man scripts/cif_parse_old_star --bugs-email cod-bugs@ibt.lt > doc/man/cif_parse_old_star.1
tools/help2man scripts/cif_printout --bugs-email cod-bugs@ibt.lt > doc/man/cif_printout.1
tools/help2man scripts/cif_reduce_Niggli --bugs-email cod-bugs@ibt.lt > doc/man/cif_reduce_Niggli.1
tools/help2man scripts/cif_reduce_cell --bugs-email cod-bugs@ibt.lt > doc/man/cif_reduce_cell.1
tools/help2man scripts/cif_reformat_AMCSD_author_names --bugs-email cod-bugs@ibt.lt > doc/man/cif_reformat_AMCSD_author_names.1
tools/help2man scripts/cif_reformat_pubmed_author_names --bugs-email cod-bugs@ibt.lt > doc/man/cif_reformat_pubmed_author_names.1
tools/help2man scripts/cif_reformat_uppercase_author_names --bugs-email cod-bugs@ibt.lt > doc/man/cif_reformat_uppercase_author_names.1
tools/help2man scripts/cif_select --bugs-email cod-bugs@ibt.lt > doc/man/cif_select.1
tools/help2man scripts/cif_set_value --bugs-email cod-bugs@ibt.lt > doc/man/cif_set_value.1
tools/help2man scripts/cif_sort_atoms --bugs-email cod-bugs@ibt.lt > doc/man/cif_sort_atoms.1
tools/help2man scripts/cif_split --bugs-email cod-bugs@ibt.lt > doc/man/cif_split.1
tools/help2man scripts/cif_split_primitive --bugs-email cod-bugs@ibt.lt > doc/man/cif_split_primitive.1
tools/help2man scripts/cif_symop_apply --bugs-email cod-bugs@ibt.lt > doc/man/cif_symop_apply.1
tools/help2man scripts/cif_tags_in_list --bugs-email cod-bugs@ibt.lt > doc/man/cif_tags_in_list.1
tools/help2man scripts/cif_tcod_tree --bugs-email cod-bugs@ibt.lt > doc/man/cif_tcod_tree.1
tools/help2man scripts/cif_validate --bugs-email cod-bugs@ibt.lt > doc/man/cif_validate.1
tools/help2man scripts/cif_values --bugs-email cod-bugs@ibt.lt > doc/man/cif_values.1
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tools/help2man scripts/cosets --bugs-email cod-bugs@ibt.lt > doc/man/cosets.1
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tools/help2man scripts/molcif2sdf --bugs-email cod-bugs@ibt.lt > doc/man/molcif2sdf.1
tools/help2man scripts/msg_parse --bugs-email cod-bugs@ibt.lt > doc/man/msg_parse.1
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tools/help2man scripts/ssg_symop_canonical --bugs-email cod-bugs@ibt.lt > doc/man/ssg_symop_canonical.1
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tools/help2man scripts/ssg_symop_matrices --bugs-email cod-bugs@ibt.lt > doc/man/ssg_symop_matrices.1
tools/help2man scripts/ssg_symop_string --bugs-email cod-bugs@ibt.lt > doc/man/ssg_symop_string.1
tools/help2man scripts/syminv --bugs-email cod-bugs@ibt.lt > doc/man/syminv.1
tools/help2man scripts/symmul --bugs-email cod-bugs@ibt.lt > doc/man/symmul.1
tools/help2man scripts/symop_build_spacegroup --bugs-email cod-bugs@ibt.lt > doc/man/symop_build_spacegroup.1
tools/help2man scripts/symops --bugs-email cod-bugs@ibt.lt > doc/man/symops.1
tools/help2man scripts/utf8-to-cif --bugs-email cod-bugs@ibt.lt > doc/man/utf8-to-cif.1
tools/help2man scripts/cif_printout_Python --bugs-email cod-bugs@ibt.lt > doc/man/cif_printout_Python.1
src/components/codcif/cifparse --help | tools/help2man --stdin --name cifparse --bugs-email cod-bugs@ibt.lt > doc/man/cifparse.1
src/components/codcif/cifvalues --help | tools/help2man --stdin --name cifvalues --bugs-email cod-bugs@ibt.lt > doc/man/cifvalues.1
src/components/codcif/cif_list_tags --help | tools/help2man --stdin --name cif_list_tags --bugs-email cod-bugs@ibt.lt > doc/man/cif_list_tags.1
make[1]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_auto_test -a -O--no-parallel
create-stamp debian/debhelper-build-stamp
fakeroot debian/rules binary-arch
dh binary-arch --with python3 --no-parallel
dh_testroot -a -O--no-parallel
dh_prep -a -O--no-parallel
debian/rules override_dh_auto_install
make[1]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_auto_install -- PREFIX=/<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr
make -j1 install DESTDIR=/<<BUILDDIR>>/cod-tools-2.6\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" PREFIX=/<<BUILDDIR>>/cod-tools-2.6\+dfsg/debian/tmp/usr
make[2]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
make -C src
make[3]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src'
make[4]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/cexceptions'
cc -shared -Xlinker -soname=libcexceptions.so.0 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib -o lib/libcexceptions.so.0.01 obj/cxprintf.o obj/stringx.o obj/allocx.o obj/stdiox.o obj/cexceptions.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c tests/subsystem_a.c -o obj/subsystem_a.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -c tests/subsystem_b.c -o obj/subsystem_b.o
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/texceptions.c obj/subsystem_a.o obj/subsystem_b.o lib/libcexceptions.a -o bin/texceptions -lm -lcexceptions
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/fopenx.c obj/subsystem_a.o obj/subsystem_b.o lib/libcexceptions.a -o bin/fopenx -lm -lcexceptions
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/tfinaly.c obj/subsystem_a.o obj/subsystem_b.o lib/libcexceptions.a -o bin/tfinaly -lm -lcexceptions
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/tsubsystems.c obj/subsystem_a.o obj/subsystem_b.o lib/libcexceptions.a -o bin/tsubsystems -lm -lcexceptions
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/tstrdupx.c obj/subsystem_a.o obj/subsystem_b.o lib/libcexceptions.a -o bin/tstrdupx -lm -lcexceptions
cc -Wdate-time -D_FORTIFY_SOURCE=2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I./tests -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib tests/programs/tcreallocx.c obj/subsystem_a.o obj/subsystem_b.o lib/libcexceptions.a -o bin/tcreallocx -lm -lcexceptions
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/cexceptions'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
cc -shared -Xlinker -soname=libgetoptions.so.0 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -g -Wall -I. -I../cexceptions -fPIC -Wl,-z,relro -Wl,-z,now -L../cexceptions/lib -o lib/libgetoptions.so.0.01 obj/getoptions.o
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals'
make[4]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
make[5]: Nothing to be done for 'all'.
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/pycodcif'
sed 's/@@VERSION@@/'2.6'/' < setup.pyin > setup.py
python3 setup.py build --build-lib build/python3/
running build
running build_py
running build_ext
building 'pycodcif._pycodcif' extension
swigging pycodcif.i to pycodcif_wrap.c
swig -python -o pycodcif_wrap.c pycodcif.i
creating build
creating build/temp.linux-armv8l-3.7
creating build/temp.linux-armv8l-3.7/src
creating build/temp.linux-armv8l-3.7/src/externals
creating build/temp.linux-armv8l-3.7/src/externals/cexceptions
creating build/temp.linux-armv8l-3.7/src/components
creating build/temp.linux-armv8l-3.7/src/components/codcif
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/cxprintf.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/cxprintf.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/stringx.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stringx.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/allocx.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/allocx.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/stdiox.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stdiox.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/cexceptions.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/cexceptions.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_options.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_options.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/common.c -o build/temp.linux-armv8l-3.7/src/components/codcif/common.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/ciftable.c -o build/temp.linux-armv8l-3.7/src/components/codcif/ciftable.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif2_lexer.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_lexer.o
src/components/codcif/cif2_lexer.c: In function 'cif_lexer':
src/components/codcif/cif2_lexer.c:217:42: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
217 | if( strlen( cif2lval.s ) > cif_mandated_tag_length ) {
| ^
src/components/codcif/cif2_lexer.c: In function 'pushchar':
src/components/codcif/cif2_lexer.c:621:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
621 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
src/components/codcif/cif2_lexer.c: In function 'getlinec':
src/components/codcif/cif2_lexer.c:659:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
659 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cifvalue.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cifvalue.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cifmessage.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cifmessage.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_grammar_flex.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar_flex.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_lexer.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_lexer.o
src/components/codcif/cif_lexer.c: In function 'cif_lexer':
src/components/codcif/cif_lexer.c:227:41: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | if( strlen( ciflval.s ) > cif_mandated_tag_length ) {
| ^
src/components/codcif/cif_lexer.c: In function 'pushchar':
src/components/codcif/cif_lexer.c:516:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
516 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
src/components/codcif/cif_lexer.c: In function 'getlinec':
src/components/codcif/cif_lexer.c:554:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
554 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/datablock.c -o build/temp.linux-armv8l-3.7/src/components/codcif/datablock.o
src/components/codcif/datablock.c: In function 'datablock_cifvalue':
src/components/codcif/datablock.c:212:16: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
212 | if( tag_nr >= datablock->length ) {
| ^~
src/components/codcif/datablock.c: In function 'datablock_finish_loop':
src/components/codcif/datablock.c:500:39: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
500 | for( j = datablock->loop_start; j < datablock->length; j++ ) {
| ^
src/components/codcif/datablock.c: In function 'datablock_push_loop_cifvalue':
src/components/codcif/datablock.c:545:37: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
545 | if( datablock->loop_current >= datablock->length ) {
| ^~
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_compiler.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_compiler.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/ciflist.c -o build/temp.linux-armv8l-3.7/src/components/codcif/ciflist.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_grammar.tab.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar.tab.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif2_grammar.tab.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_grammar.tab.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c pycodcif_wrap.c -o build/temp.linux-armv8l-3.7/pycodcif_wrap.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c pycodcif.c -o build/temp.linux-armv8l-3.7/pycodcif.o
pycodcif.c: In function 'convert_datablock':
pycodcif.c:227:19: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | for( i = 0; i < loop_count; i++ ) {
| ^
creating build/python3
creating build/python3/pycodcif
arm-linux-gnueabihf-gcc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,relro -Wl,-z,now -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-armv8l-3.7/src/externals/cexceptions/cxprintf.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stringx.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/allocx.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stdiox.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/cexceptions.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_options.o build/temp.linux-armv8l-3.7/src/components/codcif/common.o build/temp.linux-armv8l-3.7/src/components/codcif/ciftable.o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_lexer.o build/temp.linux-armv8l-3.7/src/components/codcif/cifvalue.o build/temp.linux-armv8l-3.7/src/components/codcif/cifmessage.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar_flex.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_lexer.o build/temp.linux-armv8l-3.7/src/components/codcif/cif.o build/temp.linux-armv8l-3.7/src/components/codcif/datablock.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_compiler.o build/temp.linux-armv8l-3.7/src/components/codcif/ciflist.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar.tab.o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_grammar.tab.o build/temp.linux-armv8l-3.7/pycodcif_wrap.o build/temp.linux-armv8l-3.7/pycodcif.o -o build/python3/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so
copying ./__init__.py -> build/python3/pycodcif
copying ./pycodcif.py -> build/python3/pycodcif
tests/cases/cif_parser_test_058.inp: OK
tests/cases/cif_parser_test_053.inp: OK
tests/cases/cif_parser_test_064.inp: OK
tests/cases/cif_parser_test_036.inp: OK
tests/cases/cif_parser_test_113.inp: OK
tests/cases/cif_parser_test_127.inp: FAILED:
1c1
< [{'name': u'precisions', 'tags': [u'_text', u'_int', u'_float', u'_int_with_su', u'_float_with_su', u'_all_int_no_su', u'_all_int_with_su', u'_all_float_no_su', u'_all_float_with_su', u'_all_text', u'_mixed_no_su', u'_mixed_with_su'], 'cifversion': {'major': 1L, 'minor': 1L}, 'inloop': {'_mixed_with_su': 0L, '_all_int_with_su': 0L, '_mixed_no_su': 0L, '_all_float_no_su': 0L, '_all_text': 0L, '_all_int_no_su': 0L, '_all_float_with_su': 0L}, 'values': {'_mixed_with_su': [u'a', u'b', u'c', u'd', '5', u'e', '7.3(1)', u'f', u'g'], '_all_int_with_su': ['10(9)', '9(8)', '8(7)', '7(6)', '6(5)', '5(4)', '4(3)', '3(2)', '2(1)'], '_all_float_no_su': ['1.1', '2.2', '3.3', '4.4', '5.5', '6.6', '7.7', '8.8', '9.9'], '_int': ['5'], '_all_text': [u'a', u'b', u'c', u'd', u'e', u'f', u'g', u'h', u'j'], '_float': ['7.5'], '_text': [u'Text'], '_int_with_su': ['5(1)'], '_all_int_no_su': ['1', '2', '3', '4', '5', '6', '7', '8', '9'], '_mixed_no_su': [u'a', '1', u'b', '2', u'c', '3', u'd', '4', u'e'], '_float_with_su': ['7.5(3)'], '_all_float_with_su': ['10.10(9)', '9.9(8)', '8.8(7)', '7.7(6)', '6.6(5)', '5.5(4)', '4.4(3)', '3.3(2)', '2.2(1)']}, 'precisions': {'_mixed_with_su': [None, None, None, None, None, None, 0.1, None, None], '_all_int_with_su': ['9', '8', '7', '6', '5', '4', '3', '2', '1'], '_all_float_no_su': [None, None, None, None, None, None, None, None, None], '_int': [None], '_float': [None], '_int_with_su': ['1'], '_all_int_no_su': [None, None, None, None, None, None, None, None, None], '_float_with_su': [0.3], '_all_float_with_su': [0.09, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1], '_mixed_no_su': [None, None, None, None, None, None, None, None, None]}, 'loops': [[u'_all_int_no_su', u'_all_int_with_su', u'_all_float_no_su', u'_all_float_with_su', u'_all_text', u'_mixed_no_su', u'_mixed_with_su']], 'save_blocks': [], 'types': {'_mixed_with_su': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'INT', 'UQSTRING', 'FLOAT', 'UQSTRING', 'UQSTRING'], '_all_int_with_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_all_float_no_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], '_int': ['INT'], '_all_text': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], '_float': ['FLOAT'], '_text': ['SQSTRING'], '_int_with_su': ['INT'], '_all_int_no_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_mixed_no_su': ['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING'], '_float_with_su': ['FLOAT'], '_all_float_with_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}}]
---
> [{'name': 'precisions', 'tags': ['_text', '_int', '_float', '_int_with_su', '_float_with_su', '_all_int_no_su', '_all_int_with_su', '_all_float_no_su', '_all_float_with_su', '_all_text', '_mixed_no_su', '_mixed_with_su'], 'values': {'_text': ['Text'], '_int': ['5'], '_float': ['7.5'], '_int_with_su': ['5(1)'], '_float_with_su': ['7.5(3)'], '_all_int_no_su': ['1', '2', '3', '4', '5', '6', '7', '8', '9'], '_all_int_with_su': ['10(9)', '9(8)', '8(7)', '7(6)', '6(5)', '5(4)', '4(3)', '3(2)', '2(1)'], '_all_float_no_su': ['1.1', '2.2', '3.3', '4.4', '5.5', '6.6', '7.7', '8.8', '9.9'], '_all_float_with_su': ['10.10(9)', '9.9(8)', '8.8(7)', '7.7(6)', '6.6(5)', '5.5(4)', '4.4(3)', '3.3(2)', '2.2(1)'], '_all_text': ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'j'], '_mixed_no_su': ['a', '1', 'b', '2', 'c', '3', 'd', '4', 'e'], '_mixed_with_su': ['a', 'b', 'c', 'd', '5', 'e', '7.3(1)', 'f', 'g']}, 'types': {'_text': ['SQSTRING'], '_int': ['INT'], '_float': ['FLOAT'], '_int_with_su': ['INT'], '_float_with_su': ['FLOAT'], '_all_int_no_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_all_int_with_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_all_float_no_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], '_all_float_with_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], '_all_text': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], '_mixed_no_su': ['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING'], '_mixed_with_su': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'INT', 'UQSTRING', 'FLOAT', 'UQSTRING', 'UQSTRING']}, 'inloop': {'_all_int_no_su': 0, '_all_int_with_su': 0, '_all_float_no_su': 0, '_all_float_with_su': 0, '_all_text': 0, '_mixed_no_su': 0, '_mixed_with_su': 0}, 'loops': [['_all_int_no_su', '_all_int_with_su', '_all_float_no_su', '_all_float_with_su', '_all_text', '_mixed_no_su', '_mixed_with_su']], 'save_blocks': [], 'cifversion': {'major': 1, 'minor': 1}, 'precisions': {'_int': [None], '_float': [None], '_int_with_su': ['1'], '_float_with_su': [0.3], '_all_int_no_su': [None, None, None, None, None, None, None, None, None], '_all_int_with_su': ['9', '8', '7', '6', '5', '4', '3', '2', '1'], '_all_float_no_su': [None, None, None, None, None, None, None, None, None], '_all_float_with_su': [0.09, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1], '_mixed_no_su': [None, None, None, None, None, None, None, None, None], '_mixed_with_su': [None, None, None, None, None, None, 0.1, None, None]}}]
tests/cases/cif_parser_test_110.inp: OK
tests/cases/cif_parser_test_056.inp: OK
tests/cases/cif_parser_test_007.inp: OK
tests/cases/cif_parser_test_015.inp: FAILED:
2c2
---
> SiT2�
tests/cases/cif_parser_test_013.inp: OK
tests/cases/cif_parser_test_031.inp: OK
tests/cases/cif_parser_test_092.inp: OK
tests/cases/cif_parser_test_115.inp: OK
tests/cases/cif_parser_test_017.inp: OK
tests/cases/cif_parser_test_018.inp: OK
tests/cases/cif_parser_test_082.inp: OK
tests/cases/cif_parser_test_081.inp: OK
tests/cases/cif_parser_test_072.inp: OK
tests/cases/cif_parser_test_083.inp: OK
tests/cases/cif_parser_test_062.inp: OK
tests/cases/cif_parser_test_052.inp: OK
tests/cases/cif_parser_test_020.inp: OK
tests/cases/cif_parser_test_042.inp: OK
tests/cases/cif_parser_test_107.inp: OK
tests/cases/cif_parser_test_109.inp: OK
tests/cases/cif_parser_test_100.inp: OK
tests/cases/cif_parser_test_093.inp: OK
tests/cases/cif_parser_test_011.inp: OK
tests/cases/cif_parser_test_119.inp: OK
tests/cases/cif_parser_test_027.inp: OK
tests/cases/cif_parser_test_087.inp: OK
tests/cases/cif_parser_test_047.inp: OK
tests/cases/cif_parser_test_012.inp: OK
tests/cases/cif_parser_test_123.inp: FAILED:
1c1
< [{'name': u'duomen\u0173_blokas', 'tags': [u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis', u'_kryptis'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {'_kiekis': 0L, u'_gyv\u016bnas': 0L, u'_b\u016bdvardis': 0L}, 'values': {'_kiekis': ['1', '2', '3'], u'_gyv\u016bnas': [u'menk\u0117', u'\u0161liu\u017eas', u'varn\u0117nas'], u'_b\u016bdvardis': [u'Mil\u017eini\u0161ka', u'\u0160altas', u'V\u0117lyvas'], '_kryptis': [u'\u0160iaur\u0117']}, 'precisions': {'_kiekis': [None, None, None]}, 'loops': [[u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis']], 'save_blocks': [{'name': u'up\u0117s', 'tags': [u'_up\u0117'], 'inloop': {}, 'values': {u'_up\u0117': [u'\u0160e\u0161up\u0117']}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {u'_up\u0117': ['UQSTRING']}}, {'name': u'j\u016bros', 'tags': [u'_j\u016bra'], 'inloop': {}, 'values': {u'_j\u016bra': [u'Baltijos']}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {u'_j\u016bra': ['UQSTRING']}}, {'name': u'rieduliai', 'tags': [u'_riedulys'], 'inloop': {}, 'values': {'_riedulys': [u'Punktukas']}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {'_riedulys': ['UQSTRING']}}], 'types': {'_kiekis': ['INT', 'INT', 'INT'], u'_gyv\u016bnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], u'_b\u016bdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kryptis': ['UQSTRING']}}]
---
> [{'name': 'duomenų_blokas', 'tags': ['_būdvardis', '_gyvūnas', '_kiekis', '_kryptis'], 'values': {'_būdvardis': ['Milžiniška', 'Šaltas', 'Vėlyvas'], '_gyvūnas': ['menkė', 'šliužas', 'varnėnas'], '_kiekis': ['1', '2', '3'], '_kryptis': ['Šiaurė']}, 'types': {'_būdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_gyvūnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kiekis': ['INT', 'INT', 'INT'], '_kryptis': ['UQSTRING']}, 'inloop': {'_būdvardis': 0, '_gyvūnas': 0, '_kiekis': 0}, 'loops': [['_būdvardis', '_gyvūnas', '_kiekis']], 'save_blocks': [{'name': 'upės', 'tags': ['_upė'], 'values': {'_upė': ['Šešupė']}, 'types': {'_upė': ['UQSTRING']}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'precisions': {}}, {'name': 'jūros', 'tags': ['_jūra'], 'values': {'_jūra': ['Baltijos']}, 'types': {'_jūra': ['UQSTRING']}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'precisions': {}}, {'name': 'rieduliai', 'tags': ['_riedulys'], 'values': {'_riedulys': ['Punktukas']}, 'types': {'_riedulys': ['UQSTRING']}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'precisions': {}}], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_kiekis': [None, None, None]}}]
tests/cases/cif_parser_test_003.inp: OK
tests/cases/cif_parser_test_024.inp: OK
tests/cases/cif_parser_test_009.inp: OK
tests/cases/cif_parser_test_004.inp: OK
tests/cases/cif_parser_test_126.inp: FAILED:
1c1
< [{'name': u'deeply_nested', 'tags': [u'_sud\u0117tinga_strukt\u016bra'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {}, 'values': {u'_sud\u0117tinga_strukt\u016bra': [{u'Kat\u0117': [{u'Pel\u0117': {u'\u017dalia': '42'}}]}]}, 'precisions': {u'_sud\u0117tinga_strukt\u016bra': [{u'Kat\u0117': [{u'Pel\u0117': {u'\u017dalia': None}}]}]}, 'loops': [], 'save_blocks': [], 'types': {u'_sud\u0117tinga_strukt\u016bra': [{u'Kat\u0117': [{u'Pel\u0117': {u'\u017dalia': 'INT'}}]}]}}]
---
> [{'name': 'deeply_nested', 'tags': ['_sudėtinga_struktūra'], 'values': {'_sudėtinga_struktūra': [{'Katė': [{'Pelė': {'Žalia': '42'}}]}]}, 'types': {'_sudėtinga_struktūra': [{'Katė': [{'Pelė': {'Žalia': 'INT'}}]}]}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_sudėtinga_struktūra': [{'Katė': [{'Pelė': {'Žalia': None}}]}]}}]
tests/cases/cif_parser_test_028.inp: OK
tests/cases/cif_parser_test_016.inp: OK
tests/cases/cif_parser_test_086.inp: OK
tests/cases/cif_parser_test_026.inp: OK
tests/cases/cif_parser_test_079.inp: OK
tests/cases/cif_parser_test_069.inp: OK
tests/cases/cif_parser_test_046.inp: OK
tests/cases/cif_parser_test_059.inp: OK
tests/cases/cif_parser_test_049.inp: OK
tests/cases/cif_parser_test_039.inp: OK
tests/cases/cif_parser_test_010.inp: OK
tests/cases/cif_parser_test_104.inp: OK
tests/cases/cif_parser_test_005.inp: OK
tests/cases/cif_parser_test_106.inp: OK
tests/cases/cif_parser_test_065.inp: OK
tests/cases/cif_parser_test_101.inp: OK
tests/cases/cif_parser_test_022.inp: OK
tests/cases/cif_parser_test_121.inp: OK
tests/cases/cif_parser_test_073.inp: OK
tests/cases/cif_parser_test_112.inp: OK
tests/cases/cif_parser_test_118.inp: OK
tests/cases/cif_parser_test_057.inp: OK
tests/cases/cif_parser_test_008.inp: OK
tests/cases/cif_parser_test_025.inp: OK
tests/cases/cif_parser_test_091.inp: OK
tests/cases/cif_parser_test_014.inp: OK
tests/cases/cif_parser_test_055.inp: OK
tests/cases/cif_parser_test_071.inp: OK
tests/cases/cif_parser_test_096.inp: OK
tests/cases/cif_parser_test_061.inp: OK
tests/cases/cif_parser_test_077.inp: OK
tests/cases/cif_parser_test_034.inp: OK
tests/cases/cif_parser_test_041.inp: OK
tests/cases/cif_parser_test_128.inp: FAILED:
1c1
< [{'name': u'precisions', 'tags': [u'_text', u'_int', u'_float', u'_int_with_su', u'_float_with_su'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {}, 'values': {'_float': ['7.5'], '_float_with_su': ['7.5(3)'], '_int_with_su': ['5(1)'], '_int': ['5'], '_text': [u'Text']}, 'precisions': {'_float': [None], '_int_with_su': ['1'], '_int': [None], '_float_with_su': [0.3]}, 'loops': [], 'save_blocks': [{'name': u'loop', 'tags': [u'_all_int_no_su', u'_all_int_with_su', u'_all_float_no_su', u'_all_float_with_su', u'_all_text', u'_mixed_no_su', u'_mixed_with_su'], 'inloop': {'_mixed_with_su': 0L, '_all_int_with_su': 0L, '_mixed_no_su': 0L, '_all_float_no_su': 0L, '_all_text': 0L, '_all_int_no_su': 0L, '_all_float_with_su': 0L}, 'values': {'_mixed_with_su': [u'a', u'b', u'c', u'd', '5', u'e', '7.3(1)', u'f', u'g'], '_all_int_with_su': ['10(9)', '9(8)', '8(7)', '7(6)', '6(5)', '5(4)', '4(3)', '3(2)', '2(1)'], '_mixed_no_su': [u'a', '1', u'b', '2', u'c', '3', u'd', '4', u'e'], '_all_float_no_su': ['1.1', '2.2', '3.3', '4.4', '5.5', '6.6', '7.7', '8.8', '9.9'], '_all_text': [u'a', u'b', u'c', u'd', u'e', u'f', u'g', u'h', u'j'], '_all_int_no_su': ['1', '2', '3', '4', '5', '6', '7', '8', '9'], '_all_float_with_su': ['10.10(9)', '9.9(8)', '8.8(7)', '7.7(6)', '6.6(5)', '5.5(4)', '4.4(3)', '3.3(2)', '2.2(1)']}, 'precisions': {'_mixed_with_su': [None, None, None, None, None, None, 0.1, None, None], '_all_int_with_su': ['9', '8', '7', '6', '5', '4', '3', '2', '1'], '_mixed_no_su': [None, None, None, None, None, None, None, None, None], '_all_float_no_su': [None, None, None, None, None, None, None, None, None], '_all_int_no_su': [None, None, None, None, None, None, None, None, None], '_all_float_with_su': [0.09, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1]}, 'loops': [[u'_all_int_no_su', u'_all_int_with_su', u'_all_float_no_su', u'_all_float_with_su', u'_all_text', u'_mixed_no_su', u'_mixed_with_su']], 'save_blocks': [], 'types': {'_mixed_with_su': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'INT', 'UQSTRING', 'FLOAT', 'UQSTRING', 'UQSTRING'], '_all_int_with_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_mixed_no_su': ['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING'], '_all_float_no_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], '_all_text': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], '_all_int_no_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_all_float_with_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}}], 'types': {'_float': ['FLOAT'], '_float_with_su': ['FLOAT'], '_int_with_su': ['INT'], '_int': ['INT'], '_text': ['SQSTRING']}}]
---
> [{'name': 'precisions', 'tags': ['_text', '_int', '_float', '_int_with_su', '_float_with_su'], 'values': {'_text': ['Text'], '_int': ['5'], '_float': ['7.5'], '_int_with_su': ['5(1)'], '_float_with_su': ['7.5(3)']}, 'types': {'_text': ['SQSTRING'], '_int': ['INT'], '_float': ['FLOAT'], '_int_with_su': ['INT'], '_float_with_su': ['FLOAT']}, 'inloop': {}, 'loops': [], 'save_blocks': [{'name': 'loop', 'tags': ['_all_int_no_su', '_all_int_with_su', '_all_float_no_su', '_all_float_with_su', '_all_text', '_mixed_no_su', '_mixed_with_su'], 'values': {'_all_int_no_su': ['1', '2', '3', '4', '5', '6', '7', '8', '9'], '_all_int_with_su': ['10(9)', '9(8)', '8(7)', '7(6)', '6(5)', '5(4)', '4(3)', '3(2)', '2(1)'], '_all_float_no_su': ['1.1', '2.2', '3.3', '4.4', '5.5', '6.6', '7.7', '8.8', '9.9'], '_all_float_with_su': ['10.10(9)', '9.9(8)', '8.8(7)', '7.7(6)', '6.6(5)', '5.5(4)', '4.4(3)', '3.3(2)', '2.2(1)'], '_all_text': ['a', 'b', 'c', 'd', 'e', 'f', 'g', 'h', 'j'], '_mixed_no_su': ['a', '1', 'b', '2', 'c', '3', 'd', '4', 'e'], '_mixed_with_su': ['a', 'b', 'c', 'd', '5', 'e', '7.3(1)', 'f', 'g']}, 'types': {'_all_int_no_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_all_int_with_su': ['INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT', 'INT'], '_all_float_no_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], '_all_float_with_su': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], '_all_text': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], '_mixed_no_su': ['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING'], '_mixed_with_su': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'INT', 'UQSTRING', 'FLOAT', 'UQSTRING', 'UQSTRING']}, 'inloop': {'_all_int_no_su': 0, '_all_int_with_su': 0, '_all_float_no_su': 0, '_all_float_with_su': 0, '_all_text': 0, '_mixed_no_su': 0, '_mixed_with_su': 0}, 'loops': [['_all_int_no_su', '_all_int_with_su', '_all_float_no_su', '_all_float_with_su', '_all_text', '_mixed_no_su', '_mixed_with_su']], 'save_blocks': [], 'precisions': {'_all_int_no_su': [None, None, None, None, None, None, None, None, None], '_all_int_with_su': ['9', '8', '7', '6', '5', '4', '3', '2', '1'], '_all_float_no_su': [None, None, None, None, None, None, None, None, None], '_all_float_with_su': [0.09, 0.8, 0.7, 0.6, 0.5, 0.4, 0.3, 0.2, 0.1], '_mixed_no_su': [None, None, None, None, None, None, None, None, None], '_mixed_with_su': [None, None, None, None, None, None, 0.1, None, None]}}], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_int': [None], '_float': [None], '_int_with_su': ['1'], '_float_with_su': [0.3]}}]
tests/cases/cif_parser_test_125.inp: FAILED:
1c1
< [{'name': u'deeply_nested', 'tags': [u'_sud\u0117tinga_strukt\u016bra'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {}, 'values': {u'_sud\u0117tinga_strukt\u016bra': [{u'Kat\u0117': [{u'Pel\u0117': {u'\u017dalia': u'\u017eol\u0117'}}]}]}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {u'_sud\u0117tinga_strukt\u016bra': [{u'Kat\u0117': [{u'Pel\u0117': {u'\u017dalia': 'UQSTRING'}}]}]}}]
---
> [{'name': 'deeply_nested', 'tags': ['_sudėtinga_struktūra'], 'values': {'_sudėtinga_struktūra': [{'Katė': [{'Pelė': {'Žalia': 'žolė'}}]}]}, 'types': {'_sudėtinga_struktūra': [{'Katė': [{'Pelė': {'Žalia': 'UQSTRING'}}]}]}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {}}]
tests/cases/cif_parser_test_130.inp: FAILED:
1c1
< [{'name': u'precisions', 'tags': [u'_hash_of_text_array', u'_hash_of_int_no_su_array', u'_hash_of_int_with_su_array', u'_hash_of_float_no_su_array', u'_hash_of_float_with_su_array', u'_hash_of_mixed_no_su_array', u'_hash_of_mixed_with_su_array', u'_array_of_array_of_array_of_text_hash', u'_array_of_array_of_array_of_int_no_su_hash', u'_array_of_array_of_array_of_int_with_su_hash', u'_array_of_array_of_array_of_float_no_su_hash', u'_array_of_array_of_array_of_float_with_su_hash', u'_array_of_hash_of_array_of_text_hash', u'_array_of_hash_of_mixed_1', u'_array_of_hash_of_mixed_2'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {}, 'values': {'_hash_of_int_with_su_array': [{'v1': ['10(1)', '20(2)', '30(3)', '40(4)'], 'v2': ['50(5)', '60(6)', '70(7)', '80(8)'], 'v3': ['90(9)', '100(10)', '110(11)', '120(12)']}], '_array_of_array_of_array_of_text_hash': [[[[{'v1': u'a'}]]]], '_array_of_array_of_array_of_float_with_su_hash': [[[[{'v1': '9.9(1)'}]]]], '_hash_of_float_with_su_array': [{'v1': ['1.9(8)', '2.10(9)', '3.11(10)', '4.12(11)'], 'v2': ['5.1(12)', '6.2(1)', '7.3(2)', '8.4(3)'], 'v3': ['9.5(4)', '10.6(5)', '11.7(6)', '12.8(7)']}], '_array_of_hash_of_mixed_2': [[{'v1': [{'v2_2': '3.14(15)', 'v1_1': u'text'}], 'v2': '12.5'}]], '_array_of_hash_of_mixed_1': [[{'v1': [{'v1_1': u'text'}], 'v2': '12.5(7)'}]], '_hash_of_text_array': [{'v1': [u'a', u'b', u'c', u'd'], 'v2': [u'e', u'f', u'g', u'h'], 'v3': [u'i', u'j', u'k', u'l']}], '_hash_of_mixed_no_su_array': [{'v1': [u'a', u'b', u'c', u'd)'], 'v2': ['5', '6', '7', '8'], 'v3': ['1.9', '2.10', '3.11', '4.12']}], '_array_of_array_of_array_of_int_no_su_hash': [[[[{'v1': '99'}]]]], '_array_of_array_of_array_of_float_no_su_hash': [[[[{'v1': '9.9'}]]]], '_array_of_array_of_array_of_int_with_su_hash': [[[[{'v1': '99(1)'}]]]], '_hash_of_int_no_su_array': [{'v1': ['1', '2', '3', '4'], 'v2': ['5', '6', '7', '8'], 'v3': ['9', '10', '11', '12']}], '_hash_of_mixed_with_su_array': [{'v1': [u'a', u'b', u'c', u'd)'], 'v2': ['5.1(12)', '6.2(1)', '7.3(2)', '8.4(3)'], 'v3': ['1.9', '2.10', '3.11', '4.12']}], '_array_of_hash_of_array_of_text_hash': [[{'v1': [{'v1_1': u'text'}]}]], '_hash_of_float_no_su_array': [{'v1': ['1.9', '2.10', '3.11', '4.12'], 'v2': ['5.1', '6.2', '7.3', '8.4'], 'v3': ['9.5', '10.6', '11.7', '12.8']}]}, 'precisions': {'_hash_of_int_with_su_array': [{'v1': ['1', '2', '3', '4'], 'v2': ['5', '6', '7', '8'], 'v3': ['9', '10', '11', '12']}], '_hash_of_int_no_su_array': [{'v1': [None, None, None, None], 'v2': [None, None, None, None], 'v3': [None, None, None, None]}], '_hash_of_float_with_su_array': [{'v1': [0.8, 0.09, 0.1, 0.11], 'v2': [1.2, 0.1, 0.2, 0.3], 'v3': [0.4, 0.5, 0.6, 0.7]}], '_array_of_hash_of_mixed_2': [[{'v1': [{'v2_2': 0.15}], 'v2': None}]], '_array_of_array_of_array_of_int_no_su_hash': [[[[{'v1': None}]]]], '_hash_of_mixed_no_su_array': [{'v2': [None, None, None, None], 'v3': [None, None, None, None]}], '_array_of_hash_of_mixed_1': [[{'v2': 0.7}]], '_array_of_array_of_array_of_float_no_su_hash': [[[[{'v1': None}]]]], '_array_of_array_of_array_of_int_with_su_hash': [[[[{'v1': '1'}]]]], '_array_of_array_of_array_of_float_with_su_hash': [[[[{'v1': 0.1}]]]], '_hash_of_mixed_with_su_array': [{'v2': [1.2, 0.1, 0.2, 0.3], 'v3': [None, None, None, None]}], '_hash_of_float_no_su_array': [{'v1': [None, None, None, None], 'v2': [None, None, None, None], 'v3': [None, None, None, None]}]}, 'loops': [], 'save_blocks': [], 'types': {'_hash_of_int_with_su_array': [{'v1': ['INT', 'INT', 'INT', 'INT'], 'v2': ['INT', 'INT', 'INT', 'INT'], 'v3': ['INT', 'INT', 'INT', 'INT']}], '_array_of_array_of_array_of_text_hash': [[[[{'v1': 'UQSTRING'}]]]], '_array_of_array_of_array_of_float_with_su_hash': [[[[{'v1': 'FLOAT'}]]]], '_hash_of_float_with_su_array': [{'v1': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v2': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_array_of_hash_of_mixed_2': [[{'v1': [{'v2_2': 'FLOAT', 'v1_1': 'UQSTRING'}], 'v2': 'FLOAT'}]], '_array_of_hash_of_mixed_1': [[{'v1': [{'v1_1': 'UQSTRING'}], 'v2': 'FLOAT'}]], '_hash_of_text_array': [{'v1': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v2': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v3': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING']}], '_hash_of_mixed_no_su_array': [{'v1': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v2': ['INT', 'INT', 'INT', 'INT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_array_of_array_of_array_of_int_no_su_hash': [[[[{'v1': 'INT'}]]]], '_array_of_array_of_array_of_float_no_su_hash': [[[[{'v1': 'FLOAT'}]]]], '_array_of_array_of_array_of_int_with_su_hash': [[[[{'v1': 'INT'}]]]], '_hash_of_int_no_su_array': [{'v1': ['INT', 'INT', 'INT', 'INT'], 'v2': ['INT', 'INT', 'INT', 'INT'], 'v3': ['INT', 'INT', 'INT', 'INT']}], '_hash_of_mixed_with_su_array': [{'v1': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v2': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_array_of_hash_of_array_of_text_hash': [[{'v1': [{'v1_1': 'UQSTRING'}]}]], '_hash_of_float_no_su_array': [{'v1': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v2': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}]}}]
---
> [{'name': 'precisions', 'tags': ['_hash_of_text_array', '_hash_of_int_no_su_array', '_hash_of_int_with_su_array', '_hash_of_float_no_su_array', '_hash_of_float_with_su_array', '_hash_of_mixed_no_su_array', '_hash_of_mixed_with_su_array', '_array_of_array_of_array_of_text_hash', '_array_of_array_of_array_of_int_no_su_hash', '_array_of_array_of_array_of_int_with_su_hash', '_array_of_array_of_array_of_float_no_su_hash', '_array_of_array_of_array_of_float_with_su_hash', '_array_of_hash_of_array_of_text_hash', '_array_of_hash_of_mixed_1', '_array_of_hash_of_mixed_2'], 'values': {'_hash_of_text_array': [{'v1': ['a', 'b', 'c', 'd'], 'v2': ['e', 'f', 'g', 'h'], 'v3': ['i', 'j', 'k', 'l']}], '_hash_of_int_no_su_array': [{'v1': ['1', '2', '3', '4'], 'v2': ['5', '6', '7', '8'], 'v3': ['9', '10', '11', '12']}], '_hash_of_int_with_su_array': [{'v1': ['10(1)', '20(2)', '30(3)', '40(4)'], 'v2': ['50(5)', '60(6)', '70(7)', '80(8)'], 'v3': ['90(9)', '100(10)', '110(11)', '120(12)']}], '_hash_of_float_no_su_array': [{'v1': ['1.9', '2.10', '3.11', '4.12'], 'v2': ['5.1', '6.2', '7.3', '8.4'], 'v3': ['9.5', '10.6', '11.7', '12.8']}], '_hash_of_float_with_su_array': [{'v1': ['1.9(8)', '2.10(9)', '3.11(10)', '4.12(11)'], 'v2': ['5.1(12)', '6.2(1)', '7.3(2)', '8.4(3)'], 'v3': ['9.5(4)', '10.6(5)', '11.7(6)', '12.8(7)']}], '_hash_of_mixed_no_su_array': [{'v1': ['a', 'b', 'c', 'd)'], 'v2': ['5', '6', '7', '8'], 'v3': ['1.9', '2.10', '3.11', '4.12']}], '_hash_of_mixed_with_su_array': [{'v1': ['a', 'b', 'c', 'd)'], 'v2': ['5.1(12)', '6.2(1)', '7.3(2)', '8.4(3)'], 'v3': ['1.9', '2.10', '3.11', '4.12']}], '_array_of_array_of_array_of_text_hash': [[[[{'v1': 'a'}]]]], '_array_of_array_of_array_of_int_no_su_hash': [[[[{'v1': '99'}]]]], '_array_of_array_of_array_of_int_with_su_hash': [[[[{'v1': '99(1)'}]]]], '_array_of_array_of_array_of_float_no_su_hash': [[[[{'v1': '9.9'}]]]], '_array_of_array_of_array_of_float_with_su_hash': [[[[{'v1': '9.9(1)'}]]]], '_array_of_hash_of_array_of_text_hash': [[{'v1': [{'v1_1': 'text'}]}]], '_array_of_hash_of_mixed_1': [[{'v1': [{'v1_1': 'text'}], 'v2': '12.5(7)'}]], '_array_of_hash_of_mixed_2': [[{'v1': [{'v1_1': 'text', 'v2_2': '3.14(15)'}], 'v2': '12.5'}]]}, 'types': {'_hash_of_text_array': [{'v1': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v2': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v3': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING']}], '_hash_of_int_no_su_array': [{'v1': ['INT', 'INT', 'INT', 'INT'], 'v2': ['INT', 'INT', 'INT', 'INT'], 'v3': ['INT', 'INT', 'INT', 'INT']}], '_hash_of_int_with_su_array': [{'v1': ['INT', 'INT', 'INT', 'INT'], 'v2': ['INT', 'INT', 'INT', 'INT'], 'v3': ['INT', 'INT', 'INT', 'INT']}], '_hash_of_float_no_su_array': [{'v1': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v2': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_hash_of_float_with_su_array': [{'v1': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v2': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_hash_of_mixed_no_su_array': [{'v1': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v2': ['INT', 'INT', 'INT', 'INT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_hash_of_mixed_with_su_array': [{'v1': ['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING'], 'v2': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT'], 'v3': ['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']}], '_array_of_array_of_array_of_text_hash': [[[[{'v1': 'UQSTRING'}]]]], '_array_of_array_of_array_of_int_no_su_hash': [[[[{'v1': 'INT'}]]]], '_array_of_array_of_array_of_int_with_su_hash': [[[[{'v1': 'INT'}]]]], '_array_of_array_of_array_of_float_no_su_hash': [[[[{'v1': 'FLOAT'}]]]], '_array_of_array_of_array_of_float_with_su_hash': [[[[{'v1': 'FLOAT'}]]]], '_array_of_hash_of_array_of_text_hash': [[{'v1': [{'v1_1': 'UQSTRING'}]}]], '_array_of_hash_of_mixed_1': [[{'v1': [{'v1_1': 'UQSTRING'}], 'v2': 'FLOAT'}]], '_array_of_hash_of_mixed_2': [[{'v1': [{'v1_1': 'UQSTRING', 'v2_2': 'FLOAT'}], 'v2': 'FLOAT'}]]}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_hash_of_int_no_su_array': [{'v1': [None, None, None, None], 'v2': [None, None, None, None], 'v3': [None, None, None, None]}], '_hash_of_int_with_su_array': [{'v1': ['1', '2', '3', '4'], 'v2': ['5', '6', '7', '8'], 'v3': ['9', '10', '11', '12']}], '_hash_of_float_no_su_array': [{'v1': [None, None, None, None], 'v2': [None, None, None, None], 'v3': [None, None, None, None]}], '_hash_of_float_with_su_array': [{'v1': [0.8, 0.09, 0.1, 0.11], 'v2': [1.2, 0.1, 0.2, 0.3], 'v3': [0.4, 0.5, 0.6, 0.7]}], '_hash_of_mixed_no_su_array': [{'v2': [None, None, None, None], 'v3': [None, None, None, None]}], '_hash_of_mixed_with_su_array': [{'v2': [1.2, 0.1, 0.2, 0.3], 'v3': [None, None, None, None]}], '_array_of_array_of_array_of_int_no_su_hash': [[[[{'v1': None}]]]], '_array_of_array_of_array_of_int_with_su_hash': [[[[{'v1': '1'}]]]], '_array_of_array_of_array_of_float_no_su_hash': [[[[{'v1': None}]]]], '_array_of_array_of_array_of_float_with_su_hash': [[[[{'v1': 0.1}]]]], '_array_of_hash_of_mixed_1': [[{'v2': 0.7}]], '_array_of_hash_of_mixed_2': [[{'v1': [{'v2_2': 0.15}], 'v2': None}]]}}]
tests/cases/cif_parser_test_019.inp: OK
tests/cases/cif_parser_test_085.inp: OK
tests/cases/cif_parser_test_067.inp: OK
tests/cases/cif_parser_test_084.inp: OK
tests/cases/cif_parser_test_088.inp: OK
tests/cases/cif_parser_test_120.inp: OK
tests/cases/cif_parser_test_030.inp: OK
tests/cases/cif_parser_test_054.inp: OK
tests/cases/cif_parser_test_114.inp: OK
tests/cases/cif_parser_test_094.inp: OK
tests/cases/cif_parser_test_103.inp: OK
tests/cases/cif_parser_test_032.inp: OK
tests/cases/cif_parser_test_105.inp: OK
tests/cases/cif_parser_test_078.inp: OK
tests/cases/cif_parser_test_023.inp: OK
tests/cases/cif_parser_test_048.inp: OK
tests/cases/cif_parser_test_122.inp: FAILED:
1c1
< [{'name': u'duomen\u0173_blokas', 'tags': [u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis', u'_kryptis'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {'_kiekis': 0L, u'_gyv\u016bnas': 0L, u'_b\u016bdvardis': 0L}, 'values': {'_kiekis': ['1', '2', '3'], u'_gyv\u016bnas': [u'menk\u0117', u'\u0161liu\u017eas', u'varn\u0117nas'], u'_b\u016bdvardis': [u'Mil\u017eini\u0161ka', u'\u0160altas', u'V\u0117lyvas'], '_kryptis': [u'\u0160iaur\u0117']}, 'precisions': {'_kiekis': [None, None, None]}, 'loops': [[u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis']], 'save_blocks': [], 'types': {'_kiekis': ['INT', 'INT', 'INT'], u'_gyv\u016bnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], u'_b\u016bdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kryptis': ['UQSTRING']}}]
---
> [{'name': 'duomenų_blokas', 'tags': ['_būdvardis', '_gyvūnas', '_kiekis', '_kryptis'], 'values': {'_būdvardis': ['Milžiniška', 'Šaltas', 'Vėlyvas'], '_gyvūnas': ['menkė', 'šliužas', 'varnėnas'], '_kiekis': ['1', '2', '3'], '_kryptis': ['Šiaurė']}, 'types': {'_būdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_gyvūnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kiekis': ['INT', 'INT', 'INT'], '_kryptis': ['UQSTRING']}, 'inloop': {'_būdvardis': 0, '_gyvūnas': 0, '_kiekis': 0}, 'loops': [['_būdvardis', '_gyvūnas', '_kiekis']], 'save_blocks': [], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_kiekis': [None, None, None]}}]
tests/cases/cif_parser_test_124.inp: FAILED:
1c1
< [{'name': u'\u017einios_1', 'tags': [u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis', u'_kryptis'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {'_kiekis': 0L, u'_gyv\u016bnas': 0L, u'_b\u016bdvardis': 0L}, 'values': {'_kiekis': ['1', '2', '3'], u'_gyv\u016bnas': [u'menk\u0117', u'\u0161liu\u017eas', u'varn\u0117nas'], u'_b\u016bdvardis': [u'Mil\u017eini\u0161ka', u'\u0160altas', u'V\u0117lyvas'], '_kryptis': [u'\u0160iaur\u0117']}, 'precisions': {'_kiekis': [None, None, None]}, 'loops': [[u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis']], 'save_blocks': [], 'types': {'_kiekis': ['INT', 'INT', 'INT'], u'_gyv\u016bnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], u'_b\u016bdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kryptis': ['UQSTRING']}}, {'name': u'\u017einios_2', 'tags': [u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis', u'_kryptis'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {'_kiekis': 0L, u'_gyv\u016bnas': 0L, u'_b\u016bdvardis': 0L}, 'values': {'_kiekis': ['1', '2', '3'], u'_gyv\u016bnas': [u'menk\u0117', u'\u0161liu\u017eas', u'varn\u0117nas'], u'_b\u016bdvardis': [u'Mil\u017eini\u0161ka', u'\u0160altas', u'V\u0117lyvas'], '_kryptis': [u'\u0160iaur\u0117']}, 'precisions': {'_kiekis': [None, None, None]}, 'loops': [[u'_b\u016bdvardis', u'_gyv\u016bnas', u'_kiekis']], 'save_blocks': [{'name': u'up\u0117s', 'tags': [u'_up\u0117'], 'inloop': {}, 'values': {u'_up\u0117': [u'\u0160e\u0161up\u0117']}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {u'_up\u0117': ['UQSTRING']}}, {'name': u'j\u016bros', 'tags': [u'_j\u016bra'], 'inloop': {}, 'values': {u'_j\u016bra': [u'Baltijos']}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {u'_j\u016bra': ['UQSTRING']}}, {'name': u'rieduliai', 'tags': [u'_riedulys'], 'inloop': {}, 'values': {'_riedulys': [u'Punktukas']}, 'precisions': {}, 'loops': [], 'save_blocks': [], 'types': {'_riedulys': ['UQSTRING']}}], 'types': {'_kiekis': ['INT', 'INT', 'INT'], u'_gyv\u016bnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], u'_b\u016bdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kryptis': ['UQSTRING']}}]
---
> [{'name': 'žinios_1', 'tags': ['_būdvardis', '_gyvūnas', '_kiekis', '_kryptis'], 'values': {'_būdvardis': ['Milžiniška', 'Šaltas', 'Vėlyvas'], '_gyvūnas': ['menkė', 'šliužas', 'varnėnas'], '_kiekis': ['1', '2', '3'], '_kryptis': ['Šiaurė']}, 'types': {'_būdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_gyvūnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kiekis': ['INT', 'INT', 'INT'], '_kryptis': ['UQSTRING']}, 'inloop': {'_būdvardis': 0, '_gyvūnas': 0, '_kiekis': 0}, 'loops': [['_būdvardis', '_gyvūnas', '_kiekis']], 'save_blocks': [], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_kiekis': [None, None, None]}}, {'name': 'žinios_2', 'tags': ['_būdvardis', '_gyvūnas', '_kiekis', '_kryptis'], 'values': {'_būdvardis': ['Milžiniška', 'Šaltas', 'Vėlyvas'], '_gyvūnas': ['menkė', 'šliužas', 'varnėnas'], '_kiekis': ['1', '2', '3'], '_kryptis': ['Šiaurė']}, 'types': {'_būdvardis': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_gyvūnas': ['UQSTRING', 'UQSTRING', 'UQSTRING'], '_kiekis': ['INT', 'INT', 'INT'], '_kryptis': ['UQSTRING']}, 'inloop': {'_būdvardis': 0, '_gyvūnas': 0, '_kiekis': 0}, 'loops': [['_būdvardis', '_gyvūnas', '_kiekis']], 'save_blocks': [{'name': 'upės', 'tags': ['_upė'], 'values': {'_upė': ['Šešupė']}, 'types': {'_upė': ['UQSTRING']}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'precisions': {}}, {'name': 'jūros', 'tags': ['_jūra'], 'values': {'_jūra': ['Baltijos']}, 'types': {'_jūra': ['UQSTRING']}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'precisions': {}}, {'name': 'rieduliai', 'tags': ['_riedulys'], 'values': {'_riedulys': ['Punktukas']}, 'types': {'_riedulys': ['UQSTRING']}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'precisions': {}}], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_kiekis': [None, None, None]}}]
tests/cases/cif_parser_test_129.inp: FAILED:
1c1
< [{'name': u'precisions', 'tags': [u'_hash_of_text', u'_hash_of_int_no_su', u'_hash_of_int_with_su', u'_hash_of_float_no_su', u'_hash_of_float_with_su', u'_hash_of_mixed_no_su', u'_hash_of_mixed_with_su', u'_array_of_text', u'_array_of_int_no_su', u'_array_of_int_with_su', u'_array_of_float_no_su', u'_array_of_float_with_su', u'_array_of_mixed_no_su', u'_array_of_mixed_with_su'], 'cifversion': {'major': 2L, 'minor': 0L}, 'inloop': {}, 'values': {'_hash_of_int_no_su': [{'v1': '10', 'v2': '20'}], '_array_of_mixed_with_su': [[u'a', '10', u'b', '20', u'c', '30(5)', u'd', '40(8)', u'e', '5']], '_array_of_mixed_no_su': [[u'a', '10', u'b', '20', u'c', '30', u'd', '40', u'e', '50']], '_hash_of_float_no_su': [{'v1': '10.1', 'v2': '20.2'}], '_hash_of_text': [{'v1': u'a', 'v2': u'b'}], '_hash_of_int_with_su': [{'v1': '10(1)', 'v2': '20(1)'}], '_array_of_int_no_su': [['10', '20', '30', '40', '50', '60']], '_array_of_float_with_su': [['10.1(9)', '20.2(8)', '30.3(7)', '40.4(6)', '50.5(5)', '60.6(4)']], '_hash_of_mixed_with_su': [{'v1': u'a', 'v2': '20.2(3)'}], '_hash_of_float_with_su': [{'v1': '10.1(2)', 'v2': '20.2(3)'}], '_array_of_int_with_su': [['10(1)', '20(2)', '30(3)', '40(4)', '50(5)', '60(6)']], '_array_of_float_no_su': [['10.1', '20.2', '30.3', '40.4', '50.5', '60.6', '70.7', '80.8', '90.9']], '_array_of_text': [[u'a', u'b', u'c', u'd', u'e', u'f']], '_hash_of_mixed_no_su': [{'v1': u'a', 'v2': '20.2'}]}, 'precisions': {'_hash_of_int_no_su': [{'v1': None, 'v2': None}], '_array_of_mixed_with_su': [[None, None, None, None, None, '5', None, '8', None, None]], '_hash_of_float_with_su': [{'v1': 0.2, 'v2': 0.3}], '_hash_of_float_no_su': [{'v1': None, 'v2': None}], '_hash_of_int_with_su': [{'v1': '1', 'v2': '1'}], '_array_of_int_no_su': [[None, None, None, None, None, None]], '_array_of_float_with_su': [[0.9, 0.8, 0.7, 0.6, 0.5, 0.4]], '_hash_of_mixed_with_su': [{'v2': 0.3}], '_array_of_mixed_no_su': [[None, None, None, None, None, None, None, None, None, None]], '_array_of_int_with_su': [['1', '2', '3', '4', '5', '6']], '_array_of_float_no_su': [[None, None, None, None, None, None, None, None, None]], '_hash_of_mixed_no_su': [{'v2': None}]}, 'loops': [], 'save_blocks': [], 'types': {'_hash_of_int_no_su': [{'v1': 'INT', 'v2': 'INT'}], '_array_of_mixed_with_su': [['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT']], '_array_of_mixed_no_su': [['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT']], '_hash_of_float_no_su': [{'v1': 'FLOAT', 'v2': 'FLOAT'}], '_hash_of_text': [{'v1': 'SQSTRING', 'v2': 'SQSTRING'}], '_hash_of_int_with_su': [{'v1': 'INT', 'v2': 'INT'}], '_array_of_int_no_su': [['INT', 'INT', 'INT', 'INT', 'INT', 'INT']], '_array_of_float_with_su': [['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']], '_hash_of_mixed_with_su': [{'v1': 'SQSTRING', 'v2': 'FLOAT'}], '_hash_of_float_with_su': [{'v1': 'FLOAT', 'v2': 'FLOAT'}], '_array_of_int_with_su': [['INT', 'INT', 'INT', 'INT', 'INT', 'INT']], '_array_of_float_no_su': [['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']], '_array_of_text': [['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING']], '_hash_of_mixed_no_su': [{'v1': 'SQSTRING', 'v2': 'FLOAT'}]}}]
---
> [{'name': 'precisions', 'tags': ['_hash_of_text', '_hash_of_int_no_su', '_hash_of_int_with_su', '_hash_of_float_no_su', '_hash_of_float_with_su', '_hash_of_mixed_no_su', '_hash_of_mixed_with_su', '_array_of_text', '_array_of_int_no_su', '_array_of_int_with_su', '_array_of_float_no_su', '_array_of_float_with_su', '_array_of_mixed_no_su', '_array_of_mixed_with_su'], 'values': {'_hash_of_text': [{'v1': 'a', 'v2': 'b'}], '_hash_of_int_no_su': [{'v1': '10', 'v2': '20'}], '_hash_of_int_with_su': [{'v1': '10(1)', 'v2': '20(1)'}], '_hash_of_float_no_su': [{'v1': '10.1', 'v2': '20.2'}], '_hash_of_float_with_su': [{'v1': '10.1(2)', 'v2': '20.2(3)'}], '_hash_of_mixed_no_su': [{'v1': 'a', 'v2': '20.2'}], '_hash_of_mixed_with_su': [{'v1': 'a', 'v2': '20.2(3)'}], '_array_of_text': [['a', 'b', 'c', 'd', 'e', 'f']], '_array_of_int_no_su': [['10', '20', '30', '40', '50', '60']], '_array_of_int_with_su': [['10(1)', '20(2)', '30(3)', '40(4)', '50(5)', '60(6)']], '_array_of_float_no_su': [['10.1', '20.2', '30.3', '40.4', '50.5', '60.6', '70.7', '80.8', '90.9']], '_array_of_float_with_su': [['10.1(9)', '20.2(8)', '30.3(7)', '40.4(6)', '50.5(5)', '60.6(4)']], '_array_of_mixed_no_su': [['a', '10', 'b', '20', 'c', '30', 'd', '40', 'e', '50']], '_array_of_mixed_with_su': [['a', '10', 'b', '20', 'c', '30(5)', 'd', '40(8)', 'e', '5']]}, 'types': {'_hash_of_text': [{'v1': 'SQSTRING', 'v2': 'SQSTRING'}], '_hash_of_int_no_su': [{'v1': 'INT', 'v2': 'INT'}], '_hash_of_int_with_su': [{'v1': 'INT', 'v2': 'INT'}], '_hash_of_float_no_su': [{'v1': 'FLOAT', 'v2': 'FLOAT'}], '_hash_of_float_with_su': [{'v1': 'FLOAT', 'v2': 'FLOAT'}], '_hash_of_mixed_no_su': [{'v1': 'SQSTRING', 'v2': 'FLOAT'}], '_hash_of_mixed_with_su': [{'v1': 'SQSTRING', 'v2': 'FLOAT'}], '_array_of_text': [['UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING', 'UQSTRING']], '_array_of_int_no_su': [['INT', 'INT', 'INT', 'INT', 'INT', 'INT']], '_array_of_int_with_su': [['INT', 'INT', 'INT', 'INT', 'INT', 'INT']], '_array_of_float_no_su': [['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']], '_array_of_float_with_su': [['FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT', 'FLOAT']], '_array_of_mixed_no_su': [['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT']], '_array_of_mixed_with_su': [['UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT', 'UQSTRING', 'INT']]}, 'inloop': {}, 'loops': [], 'save_blocks': [], 'cifversion': {'major': 2, 'minor': 0}, 'precisions': {'_hash_of_int_no_su': [{'v1': None, 'v2': None}], '_hash_of_int_with_su': [{'v1': '1', 'v2': '1'}], '_hash_of_float_no_su': [{'v1': None, 'v2': None}], '_hash_of_float_with_su': [{'v1': 0.2, 'v2': 0.3}], '_hash_of_mixed_no_su': [{'v2': None}], '_hash_of_mixed_with_su': [{'v2': 0.3}], '_array_of_int_no_su': [[None, None, None, None, None, None]], '_array_of_int_with_su': [['1', '2', '3', '4', '5', '6']], '_array_of_float_no_su': [[None, None, None, None, None, None, None, None, None]], '_array_of_float_with_su': [[0.9, 0.8, 0.7, 0.6, 0.5, 0.4]], '_array_of_mixed_no_su': [[None, None, None, None, None, None, None, None, None, None]], '_array_of_mixed_with_su': [[None, None, None, None, None, '5', None, '8', None, None]]}}]
tests/cases/cif_parser_test_117.inp: OK
tests/cases/cif_parser_test_044.inp: OK
tests/cases/cif_parser_test_108.inp: OK
tests/cases/cif_parser_test_043.inp: OK
tests/cases/cif_parser_test_090.inp: OK
tests/cases/cif_parser_test_080.inp: OK
tests/cases/cif_parser_test_070.inp: OK
tests/cases/cif_parser_test_060.inp: OK
tests/cases/cif_parser_test_050.inp: OK
tests/cases/cif_parser_test_040.inp: OK
tests/cases/cif_parser_test_006.inp: OK
tests/cases/cif_parser_test_045.inp: OK
tests/cases/cif_parser_test_074.inp: OK
tests/cases/cif_parser_test_097.inp: OK
tests/cases/cif_parser_test_063.inp: OK
tests/cases/cif_parser_test_075.inp: OK
tests/cases/cif_parser_test_002.inp: OK
tests/cases/cif_parser_test_068.inp: OK
tests/cases/cif_parser_test_021.inp: OK
tests/cases/cif_parser_test_111.inp: OK
tests/cases/cif_parser_test_038.inp: OK
tests/cases/cif_parser_test_095.inp: OK
tests/cases/cif_parser_test_076.inp: OK
tests/cases/cif_parser_test_035.inp: OK
tests/cases/cif_parser_test_066.inp: OK
tests/cases/cif_parser_test_033.inp: OK
tests/cases/cif_parser_test_029.inp: OK
tests/cases/cif_parser_test_102.inp: OK
tests/cases/cif_parser_test_098.inp: OK
tests/cases/cif_parser_test_037.inp: OK
tests/cases/cif_parser_test_089.inp: OK
tests/cases/cif_parser_test_001.inp: OK
tests/cases/cif_parser_test_051.inp: OK
tests/cases/cif_parser_test_099.inp: OK
tests/cases/cif_parser_test_116.inp: OK
unicode_001: FAILED:
1,2c1
< tests/shtests/unicode_001.sh: sąžininga žąsis: ERROR, could not open file -- no such file or directory.
< tests/shtests/unicode_001.sh: sąžininga žąsis: ERROR, could not open file -- no such file or directory.
---
> /bin/bash: tests/shtests/unicode_001.sh: /usr/bin/python: bad interpreter: No such file or directory
build_cif_001: FAILED:
1,4c1
< data_first
< _number 12.3456789
< _string 'Someone Else'
< _unknown ?
---
> /bin/bash: tests/shtests/build_cif_001.sh: /usr/bin/python: bad interpreter: No such file or directory
tag_index_002: FAILED:
1,7c1
< ['10']
< data_new
< _tag 10
<
< ['10']
< ['10']
< ['_tag']
---
> /bin/bash: tests/shtests/tag_index_002.sh: /usr/bin/python: bad interpreter: No such file or directory
build_cif_002: FAILED:
1,67c1
< data_new
< loop_
< _a
< _b
< 1 2
< 3 4
< loop_
< _c
< _d
< _e
< 1 2 3
< 3 4 4
< 'c' 'd' 'e'
<
< "data item '_a' already exists"
< data_new
< loop_
< _a
< _b
< 1 2
< 3 4
< loop_
< _c
< _d
< _e
< 1 2 3
< 3 4 4
< 'c' 'd' 'e'
< _overwritten 'first'
<
< data_new
< loop_
< _a
< _b
< 1 2
< 3 4
< loop_
< _c
< _d
< _e
< 1 2 3
< 3 4 4
< 'c' 'd' 'e'
< _overwritten 'second'
<
< data_new
< loop_
< _a
< _b
< 1 2
< 3 4
< loop_
< _c
< _d
< _e
< 1 2 3
< 3 4 4
< 'c' 'd' 'e'
< _overwritten 'second'
< loop_
< _simple_loop
< 10
< 12
< 13
< _unknown ?
< _inapplicable .
<
---
> /bin/bash: tests/shtests/build_cif_002.sh: /usr/bin/python: bad interpreter: No such file or directory
build_cif_003: FAILED:
1,6546c1
< data_1YGG
< _entry.id 1YGG
< _audit_conform.dict_name mmcif_pdbx.dic
< _audit_conform.dict_version 4.007
< _audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic
< loop_
< _database_2.database_id
< _database_2.database_code
< PDB 1YGG
< RCSB RCSB031485
< loop_
< _database_pdb_rev.num
< _database_pdb_rev.date
< _database_pdb_rev.date_original
< _database_pdb_rev.status
< _database_pdb_rev.replaces
< _database_pdb_rev.mod_type
< 1 2005-06-28 2005-01-04 ? 1YGG 0
< 2 2006-05-09 ? ? 1YGG 1
< 3 2009-02-24 ? ? 1YGG 1
< loop_
< _database_pdb_rev_record.rev_num
< _database_pdb_rev_record.type
< _database_pdb_rev_record.details
< 2 COMPND ?
< 3 VERSN ?
< _pdbx_database_status.status_code REL
< _pdbx_database_status.entry_id 1YGG
< _pdbx_database_status.deposit_site RCSB
< _pdbx_database_status.process_site RCSB
< _pdbx_database_status.status_code_sf REL
< _pdbx_database_status.status_code_mr ?
< _pdbx_database_status.sg_entry ?
< loop_
< _audit_author.name
< _audit_author.pdbx_ordinal
< 'Leduc, Y.A.' 1
< 'Prasad, L.' 2
< 'Laivenieks, M.' 3
< 'Zeikus, J.G.' 4
< 'Delbaere, L.T.' 5
< _citation.id primary
< _citation.title 'Structure of PEP carboxykinase from the succinate-producing Actinobacillus succinogenes: a new conserved active-site motif.'
< _citation.journal_abbrev 'Acta Crystallogr.,Sect.D'
< _citation.journal_volume 61
< _citation.page_first 903
< _citation.page_last 912
< _citation.year 2005
< _citation.journal_id_astm ABCRE6
< _citation.country DK
< _citation.journal_id_issn 0907-4449
< _citation.journal_id_csd 0766
< _citation.book_publisher ?
< _citation.pdbx_database_id_pubmed 15983413
< _citation.pdbx_database_id_doi 10.1107/S0907444905008723
< loop_
< _citation_author.citation_id
< _citation_author.name
< _citation_author.ordinal
< primary 'Leduc, Y.A.' 1
< primary 'Prasad, L.' 2
< primary 'Laivenieks, M.' 3
< primary 'Zeikus, J.G.' 4
< primary 'Delbaere, L.T.' 5
< _cell.entry_id 1YGG
< _cell.length_a 102.09
< _cell.length_b 102.09
< _cell.length_c 72.12
< _cell.angle_alpha 90
< _cell.angle_beta 90
< _cell.angle_gamma 90
< _cell.pdbx_unique_axis ?
< _cell.z_pdb 4
< _cell.length_a_esd ?
< _cell.length_b_esd ?
< _cell.length_c_esd ?
< _cell.angle_alpha_esd ?
< _cell.angle_beta_esd ?
< _cell.angle_gamma_esd ?
< _symmetry.entry_id 1YGG
< _symmetry.space_group_name_h-m 'P 43'
< _symmetry.pdbx_full_space_group_name_h-m ?
< _symmetry.int_tables_number ?
< _symmetry.cell_setting ?
< _symmetry.space_group_name_hall ?
< loop_
< _entity.id
< _entity.type
< _entity.src_method
< _entity.pdbx_description
< _entity.formula_weight
< _entity.pdbx_number_of_molecules
< _entity.details
< _entity.pdbx_mutation
< _entity.pdbx_fragment
< _entity.pdbx_ec
< 1 polymer man 'phosphoenolpyruvate carboxykinase' 61896.379 1 ? ? ? 4.1.1.49
< 2 non-polymer syn 'SULFATE ION' 96.058 2 ? ? ? ?
< 3 non-polymer syn 'SODIUM ION' 22.990 1 ? ? ? ?
< 4 water nat water 18.015 157 ? ? ? ?
< loop_
< _entity_keywords.entity_id
< _entity_keywords.text
< 1 ?
< 2 ?
< 3 ?
< 4 ?
< _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
< ;MGHHHHHHDYDIPTTENLYFQGMTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDT
< GIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTE
< VAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMN
< YFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDI
< YGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTE
< YYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIID
< AILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA
< ;
<
< _entity_poly.pdbx_seq_one_letter_code_can
< ;MGHHHHHHDYDIPTTENLYFQGMTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDT
< GIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTE
< VAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMN
< YFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDI
< YGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTE
< YYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIID
< AILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA
< ;
<
< _entity_poly.pdbx_strand_id A
< loop_
< _entity_poly_seq.entity_id
< _entity_poly_seq.num
< _entity_poly_seq.mon_id
< _entity_poly_seq.hetero
< 1 1 MET n
< 1 2 GLY n
< 1 3 HIS n
< 1 4 HIS n
< 1 5 HIS n
< 1 6 HIS n
< 1 7 HIS n
< 1 8 HIS n
< 1 9 ASP n
< 1 10 TYR n
< 1 11 ASP n
< 1 12 ILE n
< 1 13 PRO n
< 1 14 THR n
< 1 15 THR n
< 1 16 GLU n
< 1 17 ASN n
< 1 18 LEU n
< 1 19 TYR n
< 1 20 PHE n
< 1 21 GLN n
< 1 22 GLY n
< 1 23 MET n
< 1 24 THR n
< 1 25 ASP n
< 1 26 LEU n
< 1 27 ASN n
< 1 28 LYS n
< 1 29 LEU n
< 1 30 VAL n
< 1 31 LYS n
< 1 32 GLU n
< 1 33 LEU n
< 1 34 ASN n
< 1 35 ASP n
< 1 36 LEU n
< 1 37 GLY n
< 1 38 LEU n
< 1 39 THR n
< 1 40 ASP n
< 1 41 VAL n
< 1 42 LYS n
< 1 43 GLU n
< 1 44 ILE n
< 1 45 VAL n
< 1 46 TYR n
< 1 47 ASN n
< 1 48 PRO n
< 1 49 SER n
< 1 50 TYR n
< 1 51 GLU n
< 1 52 GLN n
< 1 53 LEU n
< 1 54 PHE n
< 1 55 GLU n
< 1 56 GLU n
< 1 57 GLU n
< 1 58 THR n
< 1 59 LYS n
< 1 60 PRO n
< 1 61 GLY n
< 1 62 LEU n
< 1 63 GLU n
< 1 64 GLY n
< 1 65 PHE n
< 1 66 ASP n
< 1 67 LYS n
< 1 68 GLY n
< 1 69 THR n
< 1 70 LEU n
< 1 71 THR n
< 1 72 THR n
< 1 73 LEU n
< 1 74 GLY n
< 1 75 ALA n
< 1 76 VAL n
< 1 77 ALA n
< 1 78 VAL n
< 1 79 ASP n
< 1 80 THR n
< 1 81 GLY n
< 1 82 ILE n
< 1 83 PHE n
< 1 84 THR n
< 1 85 GLY n
< 1 86 ARG n
< 1 87 SER n
< 1 88 PRO n
< 1 89 LYS n
< 1 90 ASP n
< 1 91 LYS n
< 1 92 TYR n
< 1 93 ILE n
< 1 94 VAL n
< 1 95 CYS n
< 1 96 ASP n
< 1 97 GLU n
< 1 98 THR n
< 1 99 THR n
< 1 100 LYS n
< 1 101 ASP n
< 1 102 THR n
< 1 103 VAL n
< 1 104 TRP n
< 1 105 TRP n
< 1 106 ASN n
< 1 107 SER n
< 1 108 GLU n
< 1 109 ALA n
< 1 110 ALA n
< 1 111 LYS n
< 1 112 ASN n
< 1 113 ASP n
< 1 114 ASN n
< 1 115 LYS n
< 1 116 PRO n
< 1 117 MET n
< 1 118 THR n
< 1 119 GLN n
< 1 120 GLU n
< 1 121 THR n
< 1 122 TRP n
< 1 123 LYS n
< 1 124 SER n
< 1 125 LEU n
< 1 126 ARG n
< 1 127 GLU n
< 1 128 LEU n
< 1 129 VAL n
< 1 130 ALA n
< 1 131 LYS n
< 1 132 GLN n
< 1 133 LEU n
< 1 134 SER n
< 1 135 GLY n
< 1 136 LYS n
< 1 137 ARG n
< 1 138 LEU n
< 1 139 PHE n
< 1 140 VAL n
< 1 141 VAL n
< 1 142 GLU n
< 1 143 GLY n
< 1 144 TYR n
< 1 145 CYS n
< 1 146 GLY n
< 1 147 ALA n
< 1 148 SER n
< 1 149 GLU n
< 1 150 LYS n
< 1 151 HIS n
< 1 152 ARG n
< 1 153 ILE n
< 1 154 GLY n
< 1 155 VAL n
< 1 156 ARG n
< 1 157 MET n
< 1 158 VAL n
< 1 159 THR n
< 1 160 GLU n
< 1 161 VAL n
< 1 162 ALA n
< 1 163 TRP n
< 1 164 GLN n
< 1 165 ALA n
< 1 166 HIS n
< 1 167 PHE n
< 1 168 VAL n
< 1 169 LYS n
< 1 170 ASN n
< 1 171 MET n
< 1 172 PHE n
< 1 173 ILE n
< 1 174 ARG n
< 1 175 PRO n
< 1 176 THR n
< 1 177 ASP n
< 1 178 GLU n
< 1 179 GLU n
< 1 180 LEU n
< 1 181 LYS n
< 1 182 ASN n
< 1 183 PHE n
< 1 184 LYS n
< 1 185 ALA n
< 1 186 ASP n
< 1 187 PHE n
< 1 188 THR n
< 1 189 VAL n
< 1 190 LEU n
< 1 191 ASN n
< 1 192 GLY n
< 1 193 ALA n
< 1 194 LYS n
< 1 195 CYS n
< 1 196 THR n
< 1 197 ASN n
< 1 198 PRO n
< 1 199 ASN n
< 1 200 TRP n
< 1 201 LYS n
< 1 202 GLU n
< 1 203 GLN n
< 1 204 GLY n
< 1 205 LEU n
< 1 206 ASN n
< 1 207 SER n
< 1 208 GLU n
< 1 209 ASN n
< 1 210 PHE n
< 1 211 VAL n
< 1 212 ALA n
< 1 213 PHE n
< 1 214 ASN n
< 1 215 ILE n
< 1 216 THR n
< 1 217 GLU n
< 1 218 GLY n
< 1 219 ILE n
< 1 220 GLN n
< 1 221 LEU n
< 1 222 ILE n
< 1 223 GLY n
< 1 224 GLY n
< 1 225 THR n
< 1 226 TRP n
< 1 227 TYR n
< 1 228 GLY n
< 1 229 GLY n
< 1 230 GLU n
< 1 231 MET n
< 1 232 LYS n
< 1 233 LYS n
< 1 234 GLY n
< 1 235 MET n
< 1 236 PHE n
< 1 237 SER n
< 1 238 MET n
< 1 239 MET n
< 1 240 ASN n
< 1 241 TYR n
< 1 242 PHE n
< 1 243 LEU n
< 1 244 PRO n
< 1 245 LEU n
< 1 246 LYS n
< 1 247 GLY n
< 1 248 VAL n
< 1 249 ALA n
< 1 250 SER n
< 1 251 MET n
< 1 252 HIS n
< 1 253 CYS n
< 1 254 SER n
< 1 255 ALA n
< 1 256 ASN n
< 1 257 VAL n
< 1 258 GLY n
< 1 259 LYS n
< 1 260 ASP n
< 1 261 GLY n
< 1 262 ASP n
< 1 263 VAL n
< 1 264 ALA n
< 1 265 ILE n
< 1 266 PHE n
< 1 267 PHE n
< 1 268 GLY n
< 1 269 LEU n
< 1 270 SER n
< 1 271 GLY n
< 1 272 THR n
< 1 273 GLY n
< 1 274 LYS n
< 1 275 THR n
< 1 276 THR n
< 1 277 LEU n
< 1 278 SER n
< 1 279 THR n
< 1 280 ASP n
< 1 281 PRO n
< 1 282 LYS n
< 1 283 ARG n
< 1 284 GLN n
< 1 285 LEU n
< 1 286 ILE n
< 1 287 GLY n
< 1 288 ASP n
< 1 289 ASP n
< 1 290 GLU n
< 1 291 HIS n
< 1 292 GLY n
< 1 293 TRP n
< 1 294 ASP n
< 1 295 GLU n
< 1 296 SER n
< 1 297 GLY n
< 1 298 VAL n
< 1 299 PHE n
< 1 300 ASN n
< 1 301 PHE n
< 1 302 GLU n
< 1 303 GLY n
< 1 304 GLY n
< 1 305 CYS n
< 1 306 TYR n
< 1 307 ALA n
< 1 308 LYS n
< 1 309 THR n
< 1 310 ILE n
< 1 311 ASN n
< 1 312 LEU n
< 1 313 SER n
< 1 314 GLN n
< 1 315 GLU n
< 1 316 ASN n
< 1 317 GLU n
< 1 318 PRO n
< 1 319 ASP n
< 1 320 ILE n
< 1 321 TYR n
< 1 322 GLY n
< 1 323 ALA n
< 1 324 ILE n
< 1 325 ARG n
< 1 326 ARG n
< 1 327 ASP n
< 1 328 ALA n
< 1 329 LEU n
< 1 330 LEU n
< 1 331 GLU n
< 1 332 ASN n
< 1 333 VAL n
< 1 334 VAL n
< 1 335 VAL n
< 1 336 ARG n
< 1 337 ALA n
< 1 338 ASP n
< 1 339 GLY n
< 1 340 SER n
< 1 341 VAL n
< 1 342 ASP n
< 1 343 PHE n
< 1 344 ASP n
< 1 345 ASP n
< 1 346 GLY n
< 1 347 SER n
< 1 348 LYS n
< 1 349 THR n
< 1 350 GLU n
< 1 351 ASN n
< 1 352 THR n
< 1 353 ARG n
< 1 354 VAL n
< 1 355 SER n
< 1 356 TYR n
< 1 357 PRO n
< 1 358 ILE n
< 1 359 TYR n
< 1 360 HIS n
< 1 361 ILE n
< 1 362 ASP n
< 1 363 ASN n
< 1 364 ILE n
< 1 365 VAL n
< 1 366 ARG n
< 1 367 PRO n
< 1 368 VAL n
< 1 369 SER n
< 1 370 LYS n
< 1 371 ALA n
< 1 372 GLY n
< 1 373 HIS n
< 1 374 ALA n
< 1 375 THR n
< 1 376 LYS n
< 1 377 VAL n
< 1 378 ILE n
< 1 379 PHE n
< 1 380 LEU n
< 1 381 THR n
< 1 382 ALA n
< 1 383 ASP n
< 1 384 ALA n
< 1 385 PHE n
< 1 386 GLY n
< 1 387 VAL n
< 1 388 LEU n
< 1 389 PRO n
< 1 390 PRO n
< 1 391 VAL n
< 1 392 SER n
< 1 393 LYS n
< 1 394 LEU n
< 1 395 THR n
< 1 396 PRO n
< 1 397 GLU n
< 1 398 GLN n
< 1 399 THR n
< 1 400 GLU n
< 1 401 TYR n
< 1 402 TYR n
< 1 403 PHE n
< 1 404 LEU n
< 1 405 SER n
< 1 406 GLY n
< 1 407 PHE n
< 1 408 THR n
< 1 409 ALA n
< 1 410 LYS n
< 1 411 LEU n
< 1 412 ALA n
< 1 413 GLY n
< 1 414 THR n
< 1 415 GLU n
< 1 416 ARG n
< 1 417 GLY n
< 1 418 VAL n
< 1 419 THR n
< 1 420 GLU n
< 1 421 PRO n
< 1 422 THR n
< 1 423 PRO n
< 1 424 THR n
< 1 425 PHE n
< 1 426 SER n
< 1 427 ALA n
< 1 428 CYS n
< 1 429 PHE n
< 1 430 GLY n
< 1 431 ALA n
< 1 432 ALA n
< 1 433 PHE n
< 1 434 LEU n
< 1 435 SER n
< 1 436 LEU n
< 1 437 HIS n
< 1 438 PRO n
< 1 439 ILE n
< 1 440 GLN n
< 1 441 TYR n
< 1 442 ALA n
< 1 443 ASP n
< 1 444 VAL n
< 1 445 LEU n
< 1 446 VAL n
< 1 447 GLU n
< 1 448 ARG n
< 1 449 MET n
< 1 450 LYS n
< 1 451 ALA n
< 1 452 SER n
< 1 453 GLY n
< 1 454 ALA n
< 1 455 GLU n
< 1 456 ALA n
< 1 457 TYR n
< 1 458 LEU n
< 1 459 VAL n
< 1 460 ASN n
< 1 461 THR n
< 1 462 GLY n
< 1 463 TRP n
< 1 464 ASN n
< 1 465 GLY n
< 1 466 THR n
< 1 467 GLY n
< 1 468 LYS n
< 1 469 ARG n
< 1 470 ILE n
< 1 471 SER n
< 1 472 ILE n
< 1 473 LYS n
< 1 474 ASP n
< 1 475 THR n
< 1 476 ARG n
< 1 477 GLY n
< 1 478 ILE n
< 1 479 ILE n
< 1 480 ASP n
< 1 481 ALA n
< 1 482 ILE n
< 1 483 LEU n
< 1 484 ASP n
< 1 485 GLY n
< 1 486 SER n
< 1 487 ILE n
< 1 488 GLU n
< 1 489 LYS n
< 1 490 ALA n
< 1 491 GLU n
< 1 492 MET n
< 1 493 GLY n
< 1 494 GLU n
< 1 495 LEU n
< 1 496 PRO n
< 1 497 ILE n
< 1 498 PHE n
< 1 499 ASN n
< 1 500 LEU n
< 1 501 ALA n
< 1 502 ILE n
< 1 503 PRO n
< 1 504 LYS n
< 1 505 ALA n
< 1 506 LEU n
< 1 507 PRO n
< 1 508 GLY n
< 1 509 VAL n
< 1 510 ASP n
< 1 511 PRO n
< 1 512 ALA n
< 1 513 ILE n
< 1 514 LEU n
< 1 515 ASP n
< 1 516 PRO n
< 1 517 ARG n
< 1 518 ASP n
< 1 519 THR n
< 1 520 TYR n
< 1 521 ALA n
< 1 522 ASP n
< 1 523 LYS n
< 1 524 ALA n
< 1 525 GLN n
< 1 526 TRP n
< 1 527 GLN n
< 1 528 VAL n
< 1 529 LYS n
< 1 530 ALA n
< 1 531 GLU n
< 1 532 ASP n
< 1 533 LEU n
< 1 534 ALA n
< 1 535 ASN n
< 1 536 ARG n
< 1 537 PHE n
< 1 538 VAL n
< 1 539 LYS n
< 1 540 ASN n
< 1 541 PHE n
< 1 542 VAL n
< 1 543 LYS n
< 1 544 TYR n
< 1 545 THR n
< 1 546 ALA n
< 1 547 ASN n
< 1 548 PRO n
< 1 549 GLU n
< 1 550 ALA n
< 1 551 ALA n
< 1 552 LYS n
< 1 553 LEU n
< 1 554 VAL n
< 1 555 GLY n
< 1 556 ALA n
< 1 557 GLY n
< 1 558 PRO n
< 1 559 LYS n
< 1 560 ALA n
< _entity_src_gen.entity_id 1
< _entity_src_gen.gene_src_common_name ?
< _entity_src_gen.gene_src_genus Actinobacillus
< _entity_src_gen.pdbx_gene_src_gene pckA
< _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 'Actinobacillus succinogenes'
< _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 67854
< _entity_src_gen.pdbx_gene_src_variant ?
< _entity_src_gen.pdbx_gene_src_cell_line ?
< _entity_src_gen.pdbx_gene_src_atcc ?
< _entity_src_gen.pdbx_gene_src_organ ?
< _entity_src_gen.pdbx_gene_src_organelle ?
< _entity_src_gen.pdbx_gene_src_cell ?
< _entity_src_gen.pdbx_gene_src_cellular_location ?
< _entity_src_gen.host_org_common_name ?
< _entity_src_gen.pdbx_host_org_scientific_name 'Escherichia coli'
< _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 562
< _entity_src_gen.host_org_genus Escherichia
< _entity_src_gen.pdbx_host_org_gene ?
< _entity_src_gen.pdbx_host_org_organ ?
< _entity_src_gen.host_org_species ?
< _entity_src_gen.pdbx_host_org_tissue ?
< _entity_src_gen.pdbx_host_org_tissue_fraction ?
< _entity_src_gen.pdbx_host_org_strain PB25
< _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 'pProEx-1 (Invitrogen)'
< _entity_src_gen.pdbx_host_org_vector ?
< _entity_src_gen.plasmid_name pAsPCK
< _entity_src_gen.plasmid_details ?
< _entity_src_gen.pdbx_description ?
< _struct_ref.id 1
< _struct_ref.db_name UNP
< _struct_ref.db_code Q6W6X5_ACTSC
< _struct_ref.pdbx_db_accession Q6W6X5
< _struct_ref.entity_id 1
< _struct_ref.pdbx_seq_one_letter_code
< ;MTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDTGIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTEVAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMNYFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDIYGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTEYYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA
< ;
<
< _struct_ref.pdbx_align_begin 1
< _struct_ref.biol_id .
< _struct_ref_seq.align_id 1
< _struct_ref_seq.ref_id 1
< _struct_ref_seq.pdbx_pdb_id_code 1YGG
< _struct_ref_seq.pdbx_strand_id A
< _struct_ref_seq.seq_align_beg 23
< _struct_ref_seq.pdbx_seq_align_beg_ins_code ?
< _struct_ref_seq.seq_align_end 560
< _struct_ref_seq.pdbx_seq_align_end_ins_code ?
< _struct_ref_seq.pdbx_db_accession Q6W6X5
< _struct_ref_seq.db_align_beg 1
< _struct_ref_seq.db_align_end 538
< _struct_ref_seq.pdbx_auth_seq_align_beg 2
< _struct_ref_seq.pdbx_auth_seq_align_end 540
< loop_
< _struct_ref_seq_dif.align_id
< _struct_ref_seq_dif.pdbx_pdb_id_code
< _struct_ref_seq_dif.mon_id
< _struct_ref_seq_dif.pdbx_pdb_strand_id
< _struct_ref_seq_dif.seq_num
< _struct_ref_seq_dif.pdbx_seq_db_name
< _struct_ref_seq_dif.pdbx_seq_db_accession_code
< _struct_ref_seq_dif.db_mon_id
< _struct_ref_seq_dif.pdbx_seq_db_seq_num
< _struct_ref_seq_dif.details
< _struct_ref_seq_dif.pdbx_auth_seq_num
< _struct_ref_seq_dif.pdbx_ordinal
< _struct_ref_seq_dif.pdbx_pdb_ins_code
< 1 1YGG MET A 1 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -20 1 ?
< 1 1YGG GLY A 2 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -19 2 ?
< 1 1YGG HIS A 3 UNP Q6W6X5 ? ? 'EXPRESSION TAG' -18 3 ?
< 1 1YGG HIS A 4 UNP Q6W6X5 ? ? 'EXPRESSION TAG' -17 4 ?
< 1 1YGG HIS A 5 UNP Q6W6X5 ? ? 'EXPRESSION TAG' -16 5 ?
< 1 1YGG HIS A 6 UNP Q6W6X5 ? ? 'EXPRESSION TAG' -15 6 ?
< 1 1YGG HIS A 7 UNP Q6W6X5 ? ? 'EXPRESSION TAG' -14 7 ?
< 1 1YGG HIS A 8 UNP Q6W6X5 ? ? 'EXPRESSION TAG' -13 8 ?
< 1 1YGG ASP A 9 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -12 9 ?
< 1 1YGG TYR A 10 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -11 10 ?
< 1 1YGG ASP A 11 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -10 11 ?
< 1 1YGG ILE A 12 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -9 12 ?
< 1 1YGG PRO A 13 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -8 13 ?
< 1 1YGG THR A 14 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -7 14 ?
< 1 1YGG THR A 15 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -6 15 ?
< 1 1YGG GLU A 16 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -5 16 ?
< 1 1YGG ASN A 17 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -4 17 ?
< 1 1YGG LEU A 18 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -3 18 ?
< 1 1YGG TYR A 19 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -2 19 ?
< 1 1YGG PHE A 20 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' -1 20 ?
< 1 1YGG GLN A 21 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' 0 21 ?
< 1 1YGG GLY A 22 UNP Q6W6X5 ? ? 'CLONING ARTIFACT' 1 22 ?
< 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
< ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104
< LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174
< ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119
< LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197
< VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147
< GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130
< GLY 'PEPTIDE LINKING' y GLYCINE ? 'C2 H5 N O2' 75.067
< THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120
< ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174
< TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191
< PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132
< SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093
< GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146
< PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191
< ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094
< ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210
< CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154
< TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228
< MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.207
< HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.164
< SO4 NON-POLYMER . 'SULFATE ION' ? 'O4 S -2' 96.058
< NA NON-POLYMER . 'SODIUM ION' ? 'NA 1' 22.990
< HOH NON-POLYMER . WATER ? 'H2 O' 18.015
< _exptl.entry_id 1YGG
< _exptl.method 'X-RAY DIFFRACTION'
< _exptl.crystals_number 1
< _exptl_crystal.id 1
< _exptl_crystal.density_meas ?
< _exptl_crystal.density_matthews 3.1
< _exptl_crystal.density_percent_sol 59
< _exptl_crystal.description ?
< _exptl_crystal.f_000 ?
< _exptl_crystal.preparation ?
< _exptl_crystal_grow.crystal_id 1
< _exptl_crystal_grow.method ?
< _exptl_crystal_grow.temp 285
< _exptl_crystal_grow.temp_details ?
< _exptl_crystal_grow.ph 5.50
< _exptl_crystal_grow.pdbx_details
< ;ammonium sulphate, potassium sodium tartrate, sodium citrate, MES buffer, DTT, EDTA, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 285K, pH 5.50
< ;
<
< _exptl_crystal_grow.pdbx_ph_range .
< _diffrn.id 1
< _diffrn.ambient_temp 100.0
< _diffrn.ambient_temp_details ?
< _diffrn.crystal_id 1
< _diffrn_detector.diffrn_id 1
< _diffrn_detector.detector CCD
< _diffrn_detector.type MARRESEARCH
< _diffrn_detector.pdbx_collection_date 2003-03-30
< _diffrn_detector.details ?
< _diffrn_radiation.diffrn_id 1
< _diffrn_radiation.wavelength_id 1
< _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M
< _diffrn_radiation.monochromator 'DOUBLE CRYSTAL'
< _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH'
< _diffrn_radiation.pdbx_scattering_type x-ray
< _diffrn_radiation_wavelength.id 1
< _diffrn_radiation_wavelength.wavelength 0.9984
< _diffrn_radiation_wavelength.wt 1.0
< _diffrn_source.diffrn_id 1
< _diffrn_source.source SYNCHROTRON
< _diffrn_source.type 'APS BEAMLINE 14-ID-B'
< _diffrn_source.pdbx_synchrotron_site APS
< _diffrn_source.pdbx_synchrotron_beamline 14-ID-B
< _diffrn_source.pdbx_wavelength 0.9984
< _diffrn_source.pdbx_wavelength_list ?
< _reflns.entry_id 1YGG
< _reflns.observed_criterion_sigma_i 0.000
< _reflns.observed_criterion_sigma_f ?
< _reflns.d_resolution_low 50.000
< _reflns.d_resolution_high 1.850
< _reflns.number_obs 62780
< _reflns.number_all ?
< _reflns.percent_possible_obs 99.8
< _reflns.pdbx_rmerge_i_obs 0.069
< _reflns.pdbx_rsym_value 0.069
< _reflns.pdbx_neti_over_sigmai 25.6000
< _reflns.b_iso_wilson_estimate 22.6
< _reflns.pdbx_redundancy 7.300
< _reflns.r_free_details ?
< _reflns.limit_h_max ?
< _reflns.limit_h_min ?
< _reflns.limit_k_max ?
< _reflns.limit_k_min ?
< _reflns.limit_l_max ?
< _reflns.limit_l_min ?
< _reflns.observed_criterion_f_max ?
< _reflns.observed_criterion_f_min ?
< _reflns.pdbx_chi_squared ?
< _reflns.pdbx_scaling_rejects ?
< _reflns.pdbx_ordinal 1
< _reflns.pdbx_diffrn_id 1
< _reflns_shell.d_res_high 1.85
< _reflns_shell.d_res_low 1.92
< _reflns_shell.percent_possible_all 99.3
< _reflns_shell.rmerge_i_obs 0.433
< _reflns_shell.pdbx_rsym_value 0.433
< _reflns_shell.meani_over_sigi_obs 3.200
< _reflns_shell.pdbx_redundancy 6.10
< _reflns_shell.percent_possible_obs ?
< _reflns_shell.number_unique_all ?
< _reflns_shell.number_measured_all ?
< _reflns_shell.number_measured_obs ?
< _reflns_shell.number_unique_obs ?
< _reflns_shell.pdbx_chi_squared ?
< _reflns_shell.pdbx_ordinal 1
< _reflns_shell.pdbx_diffrn_id 1
< _computing.entry_id 1YGG
< _computing.pdbx_data_reduction_ii HKL-2000
< _computing.pdbx_data_reduction_ds SCALEPACK
< _computing.data_collection ?
< _computing.structure_solution AMORE
< _computing.structure_refinement 'CNS 1.1'
< _computing.pdbx_structure_refinement_method ?
< _refine.entry_id 1YGG
< _refine.ls_number_reflns_obs 59533
< _refine.ls_number_reflns_all 63339
< _refine.pdbx_ls_sigma_i ?
< _refine.pdbx_ls_sigma_f 0.0
< _refine.pdbx_data_cutoff_high_absf 1769536.14
< _refine.pdbx_data_cutoff_low_absf 0.000000
< _refine.pdbx_data_cutoff_high_rms_absf ?
< _refine.ls_d_res_low 26.36
< _refine.ls_d_res_high 1.85
< _refine.ls_percent_reflns_obs 94.2
< _refine.ls_r_factor_obs 0.199
< _refine.ls_r_factor_all ?
< _refine.ls_r_factor_r_work 0.199
< _refine.ls_r_factor_r_free 0.207
< _refine.ls_r_factor_r_free_error 0.004
< _refine.ls_r_factor_r_free_error_details ?
< _refine.ls_percent_reflns_r_free 5.1
< _refine.ls_number_reflns_r_free 3016
< _refine.ls_number_parameters ?
< _refine.ls_number_restraints ?
< _refine.occupancy_min ?
< _refine.occupancy_max ?
< _refine.correlation_coeff_fo_to_fc ?
< _refine.correlation_coeff_fo_to_fc_free ?
< _refine.b_iso_mean 32.8
< _refine.aniso_b[1][1] -4.57
< _refine.aniso_b[2][2] -4.32
< _refine.aniso_b[3][3] 8.89
< _refine.aniso_b[1][2] 0.00
< _refine.aniso_b[1][3] 0.00
< _refine.aniso_b[2][3] 0.00
< _refine.solvent_model_details 'FLAT MODEL'
< _refine.solvent_model_param_ksol 0.390493
< _refine.solvent_model_param_bsol 45.1183
< _refine.pdbx_solvent_vdw_probe_radii ?
< _refine.pdbx_solvent_ion_probe_radii ?
< _refine.pdbx_solvent_shrinkage_radii ?
< _refine.pdbx_ls_cross_valid_method THROUGHOUT
< _refine.details ?
< _refine.pdbx_starting_model 'PDB ID 1OEN'
< _refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT'
< _refine.pdbx_isotropic_thermal_model RESTRAINED
< _refine.pdbx_stereochemistry_target_values 'ENGH & HUBER'
< _refine.pdbx_stereochem_target_val_spec_case ?
< _refine.pdbx_r_free_selection_details RANDOM
< _refine.pdbx_overall_esu_r ?
< _refine.pdbx_overall_esu_r_free ?
< _refine.overall_su_ml ?
< _refine.overall_su_b ?
< _refine.ls_redundancy_reflns_obs ?
< _refine.b_iso_min ?
< _refine.b_iso_max ?
< _refine.overall_su_r_cruickshank_dpi ?
< _refine.overall_su_r_free ?
< _refine.ls_wr_factor_r_free ?
< _refine.ls_wr_factor_r_work ?
< _refine.overall_fom_free_r_set ?
< _refine.overall_fom_work_r_set ?
< _refine.pdbx_refine_id 'X-RAY DIFFRACTION'
< _refine.pdbx_diffrn_id 1
< _refine_analyze.entry_id 1YGG
< _refine_analyze.luzzati_coordinate_error_obs 0.22
< _refine_analyze.luzzati_sigma_a_obs 0.14
< _refine_analyze.luzzati_d_res_low_obs 5.00
< _refine_analyze.luzzati_coordinate_error_free 0.23
< _refine_analyze.luzzati_sigma_a_free 0.16
< _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 4056
< _refine_hist.pdbx_number_atoms_nucleic_acid 0
< _refine_hist.pdbx_number_atoms_ligand 11
< _refine_hist.number_atoms_solvent 157
< _refine_hist.number_atoms_total 4224
< _refine_hist.d_res_high 1.85
< _refine_hist.d_res_low 26.36
< 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
< c_bond_d 0.010 ? ? ? 'X-RAY DIFFRACTION'
< c_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION'
< c_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
< c_angle_d ? ? ? ? 'X-RAY DIFFRACTION'
< c_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
< c_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
< c_angle_deg 1.5 ? ? ? 'X-RAY DIFFRACTION'
< c_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION'
< c_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION'
< c_dihedral_angle_d 23.9 ? ? ? 'X-RAY DIFFRACTION'
< c_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
< c_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
< c_improper_angle_d 0.91 ? ? ? 'X-RAY DIFFRACTION'
< c_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION'
< c_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION'
< c_mcbond_it 1.38 1.50 ? ? 'X-RAY DIFFRACTION'
< c_mcangle_it 1.99 2.00 ? ? 'X-RAY DIFFRACTION'
< c_scbond_it 2.21 2.00 ? ? 'X-RAY DIFFRACTION'
< c_scangle_it 3.14 2.50 ? ? 'X-RAY DIFFRACTION'
< _refine_ls_shell.pdbx_total_number_of_bins_used 6
< _refine_ls_shell.d_res_high 1.85
< _refine_ls_shell.d_res_low 1.97
< _refine_ls_shell.number_reflns_r_work 8244
< _refine_ls_shell.r_factor_r_work 0.262
< _refine_ls_shell.percent_reflns_obs 82.7
< _refine_ls_shell.r_factor_r_free 0.265
< _refine_ls_shell.r_factor_r_free_error 0.012
< _refine_ls_shell.percent_reflns_r_free 5.2
< _refine_ls_shell.number_reflns_r_free 452
< _refine_ls_shell.redundancy_reflns_obs ?
< _refine_ls_shell.number_reflns_all ?
< _refine_ls_shell.number_reflns_obs ?
< _refine_ls_shell.r_factor_all ?
< _refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION'
< loop_
< _pdbx_xplor_file.serial_no
< _pdbx_xplor_file.param_file
< _pdbx_xplor_file.topol_file
< _pdbx_xplor_file.pdbx_refine_id
< 1 PROTEIN_REP.PARAM PROTEIN.TOP 'X-RAY DIFFRACTION'
< 2 WATER_REP.PARAM WATER.TOP 'X-RAY DIFFRACTION'
< 4 ION.PARAM ION.TOP 'X-RAY DIFFRACTION'
< _struct.entry_id 1YGG
< _struct.title 'Crystal structure of phosphoenolpyruvate carboxykinase from Actinobacillus succinogenes'
< _struct.pdbx_descriptor 'phosphoenolpyruvate carboxykinase (E.C.4.1.1.49)'
< _struct.pdbx_model_details ?
< _struct.pdbx_casp_flag ?
< _struct.pdbx_model_type_details ?
< _struct_keywords.entry_id 1YGG
< _struct_keywords.pdbx_keywords LYASE
< _struct_keywords.text 'phosphoenolpyruvate carboxykinase, LYASE'
< 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 2 ?
< D N N 3 ?
< E N N 4 ?
< _struct_biol.id 1
< loop_
< _struct_conf.conf_type_id
< _struct_conf.id
< _struct_conf.pdbx_pdb_helix_id
< _struct_conf.beg_label_comp_id
< _struct_conf.beg_label_asym_id
< _struct_conf.beg_label_seq_id
< _struct_conf.pdbx_beg_pdb_ins_code
< _struct_conf.end_label_comp_id
< _struct_conf.end_label_asym_id
< _struct_conf.end_label_seq_id
< _struct_conf.pdbx_end_pdb_ins_code
< _struct_conf.beg_auth_comp_id
< _struct_conf.beg_auth_asym_id
< _struct_conf.beg_auth_seq_id
< _struct_conf.end_auth_comp_id
< _struct_conf.end_auth_asym_id
< _struct_conf.end_auth_seq_id
< _struct_conf.pdbx_pdb_helix_class
< _struct_conf.details
< _struct_conf.pdbx_pdb_helix_length
< HELX_P HELX_P1 1 LEU A 26 ? GLY A 37 ? LEU A 5 GLY A 16 1 ? 12
< HELX_P HELX_P2 2 SER A 49 ? THR A 58 ? SER A 28 THR A 37 1 ? 10
< HELX_P HELX_P3 3 SER A 87 ? LYS A 89 ? SER A 66 LYS A 68 5 ? 3
< HELX_P HELX_P4 4 THR A 118 ? ALA A 130 ? THR A 98 ALA A 110 1 ? 13
< HELX_P HELX_P5 5 VAL A 161 ? PHE A 172 ? VAL A 141 PHE A 152 1 ? 12
< HELX_P HELX_P6 6 ASN A 199 ? GLY A 204 ? ASN A 179 GLY A 184 1 ? 6
< HELX_P HELX_P7 7 GLY A 228 ? LYS A 246 ? GLY A 208 LYS A 226 1 ? 19
< HELX_P HELX_P8 8 GLY A 273 ? SER A 278 ? GLY A 253 SER A 258 1 ? 6
< HELX_P HELX_P9 9 GLU A 317 ? ALA A 323 ? GLU A 297 ALA A 303 1 ? 7
< HELX_P HELX_P10 10 TYR A 359 ? ILE A 361 ? TYR A 339 ILE A 341 5 ? 3
< HELX_P HELX_P11 11 THR A 395 ? GLY A 406 ? THR A 375 GLY A 386 1 ? 12
< HELX_P HELX_P12 12 ALA A 427 ? LEU A 434 ? ALA A 407 LEU A 414 5 ? 8
< HELX_P HELX_P13 13 HIS A 437 ? GLY A 453 ? HIS A 417 GLY A 433 1 ? 17
< HELX_P HELX_P14 14 SER A 471 ? GLY A 485 ? SER A 451 GLY A 465 1 ? 15
< HELX_P HELX_P15 15 SER A 486 ? ALA A 490 ? SER A 466 ALA A 470 5 ? 5
< HELX_P HELX_P16 16 ASP A 510 ? LEU A 514 ? ASP A 490 LEU A 494 5 ? 5
< HELX_P HELX_P17 17 ASP A 515 ? TYR A 520 ? ASP A 495 TYR A 500 5 ? 6
< HELX_P HELX_P18 18 ASP A 522 ? VAL A 542 ? ASP A 502 VAL A 522 1 ? 21
< HELX_P HELX_P19 19 LYS A 543 ? ASN A 547 ? LYS A 523 ASN A 527 5 ? 5
< HELX_P HELX_P20 20 GLU A 549 ? GLY A 557 ? GLU A 529 GLY A 537 5 ? 9
< _struct_conf_type.id HELX_P
< _struct_conf_type.criteria ?
< _struct_conf_type.reference ?
< loop_
< _struct_conn.id
< _struct_conn.conn_type_id
< _struct_conn.pdbx_pdb_id
< _struct_conn.ptnr1_label_asym_id
< _struct_conn.ptnr1_label_comp_id
< _struct_conn.ptnr1_label_seq_id
< _struct_conn.ptnr1_label_atom_id
< _struct_conn.pdbx_ptnr1_label_alt_id
< _struct_conn.pdbx_ptnr1_pdb_ins_code
< _struct_conn.pdbx_ptnr1_standard_comp_id
< _struct_conn.ptnr1_symmetry
< _struct_conn.ptnr2_label_asym_id
< _struct_conn.ptnr2_label_comp_id
< _struct_conn.ptnr2_label_seq_id
< _struct_conn.ptnr2_label_atom_id
< _struct_conn.pdbx_ptnr2_label_alt_id
< _struct_conn.pdbx_ptnr2_pdb_ins_code
< _struct_conn.ptnr1_auth_asym_id
< _struct_conn.ptnr1_auth_comp_id
< _struct_conn.ptnr1_auth_seq_id
< _struct_conn.ptnr2_auth_asym_id
< _struct_conn.ptnr2_auth_comp_id
< _struct_conn.ptnr2_auth_seq_id
< _struct_conn.ptnr2_symmetry
< _struct_conn.pdbx_ptnr3_label_atom_id
< _struct_conn.pdbx_ptnr3_label_seq_id
< _struct_conn.pdbx_ptnr3_label_comp_id
< _struct_conn.pdbx_ptnr3_label_asym_id
< _struct_conn.pdbx_ptnr3_label_alt_id
< _struct_conn.pdbx_ptnr3_pdb_ins_code
< _struct_conn.details
< _struct_conn.pdbx_dist_value
< _struct_conn.pdbx_value_order
< metalc1 metalc ? A TYR 50 O ? ? ? 1_555 D NA . NA ? ? A TYR 29 A NA 1000 1_555 ? ? ? ? ? ? ? 2.823 ?
< metalc2 metalc ? A ASP 327 OD1 ? ? ? 1_555 D NA . NA ? ? A ASP 307 A NA 1000 1_555 ? ? ? ? ? ? ? 2.677 ?
< metalc3 metalc ? D NA . NA ? ? ? 1_555 E HOH . O ? ? A NA 1000 A HOH 675 1_555 ? ? ? ? ? ? ? 2.870 ?
< _struct_conn_type.id metalc
< _struct_conn_type.criteria ?
< _struct_conn_type.reference ?
< _struct_mon_prot_cis.pdbx_id 1
< _struct_mon_prot_cis.label_comp_id ARG
< _struct_mon_prot_cis.label_seq_id 366
< _struct_mon_prot_cis.label_asym_id A
< _struct_mon_prot_cis.label_alt_id .
< _struct_mon_prot_cis.pdbx_pdb_ins_code ?
< _struct_mon_prot_cis.auth_comp_id ARG
< _struct_mon_prot_cis.auth_seq_id 346
< _struct_mon_prot_cis.auth_asym_id A
< _struct_mon_prot_cis.pdbx_label_comp_id_2 PRO
< _struct_mon_prot_cis.pdbx_label_seq_id_2 367
< _struct_mon_prot_cis.pdbx_label_asym_id_2 A
< _struct_mon_prot_cis.pdbx_pdb_ins_code_2 ?
< _struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO
< _struct_mon_prot_cis.pdbx_auth_seq_id_2 347
< _struct_mon_prot_cis.pdbx_auth_asym_id_2 A
< _struct_mon_prot_cis.pdbx_pdb_model_num 1
< _struct_mon_prot_cis.pdbx_omega_angle 0.32
< loop_
< _struct_sheet.id
< _struct_sheet.type
< _struct_sheet.number_strands
< _struct_sheet.details
< A ? 8 ?
< B ? 5 ?
< C ? 4 ?
< D ? 6 ?
< E ? 2 ?
< F ? 2 ?
< G ? 2 ?
< loop_
< _struct_sheet_order.sheet_id
< _struct_sheet_order.range_id_1
< _struct_sheet_order.range_id_2
< _struct_sheet_order.offset
< _struct_sheet_order.sense
< A 1 2 ? parallel
< A 2 3 ? anti-parallel
< A 3 4 ? parallel
< A 4 5 ? parallel
< A 5 6 ? anti-parallel
< A 6 7 ? parallel
< A 7 8 ? parallel
< B 1 2 ? anti-parallel
< B 2 3 ? parallel
< B 3 4 ? anti-parallel
< B 4 5 ? anti-parallel
< C 1 2 ? anti-parallel
< C 2 3 ? anti-parallel
< C 3 4 ? anti-parallel
< D 1 2 ? anti-parallel
< D 2 3 ? anti-parallel
< D 3 4 ? parallel
< D 4 5 ? parallel
< D 5 6 ? anti-parallel
< E 1 2 ? anti-parallel
< F 1 2 ? anti-parallel
< G 1 2 ? anti-parallel
< loop_
< _struct_sheet_range.sheet_id
< _struct_sheet_range.id
< _struct_sheet_range.beg_label_comp_id
< _struct_sheet_range.beg_label_asym_id
< _struct_sheet_range.beg_label_seq_id
< _struct_sheet_range.pdbx_beg_pdb_ins_code
< _struct_sheet_range.end_label_comp_id
< _struct_sheet_range.end_label_asym_id
< _struct_sheet_range.end_label_seq_id
< _struct_sheet_range.pdbx_end_pdb_ins_code
< _struct_sheet_range.symmetry
< _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 ILE A 44 ? VAL A 45 ? ? ILE A 23 VAL A 24
< A 2 LEU A 138 ? CYS A 145 ? ? LEU A 118 CYS A 125
< A 3 ILE A 153 ? THR A 159 ? ? ILE A 133 THR A 139
< A 4 PHE A 187 ? GLY A 192 ? ? PHE A 167 GLY A 172
< A 5 ILE A 219 ? GLY A 223 ? ? ILE A 199 GLY A 203
< A 6 PHE A 210 ? ASN A 214 ? ? PHE A 190 ASN A 194
< A 7 LYS A 91 ? VAL A 94 ? ? LYS A 70 VAL A 73
< A 8 LYS A 115 ? MET A 117 ? ? LYS A 95 MET A 97
< B 1 THR A 69 ? LEU A 70 ? ? THR A 48 LEU A 49
< B 2 VAL A 76 ? VAL A 78 ? ? VAL A 55 VAL A 57
< B 3 LEU A 329 ? GLU A 331 ? ? LEU A 309 GLU A 311
< B 4 ARG A 353 ? PRO A 357 ? ? ARG A 333 PRO A 337
< B 5 GLY A 304 ? LYS A 308 ? ? GLY A 284 LYS A 288
< C 1 ALA A 249 ? HIS A 252 ? ? ALA A 229 HIS A 232
< C 2 GLU A 290 ? ASP A 294 ? ? GLU A 270 ASP A 274
< C 3 GLY A 297 ? ASN A 300 ? ? GLY A 277 ASN A 280
< C 4 LYS A 370 ? ALA A 371 ? ? LYS A 350 ALA A 351
< D 1 GLN A 284 ? GLY A 287 ? ? GLN A 264 GLY A 267
< D 2 SER A 254 ? VAL A 257 ? ? SER A 234 VAL A 237
< D 3 VAL A 263 ? PHE A 267 ? ? VAL A 243 PHE A 247
< D 4 ALA A 374 ? THR A 381 ? ? ALA A 354 THR A 361
< D 5 GLU A 455 ? ASN A 460 ? ? GLU A 435 ASN A 440
< D 6 VAL A 391 ? LYS A 393 ? ? VAL A 371 LYS A 373
< E 1 VAL A 334 ? VAL A 335 ? ? VAL A 314 VAL A 315
< E 2 VAL A 341 ? ASP A 342 ? ? VAL A 321 ASP A 322
< F 1 PHE A 407 ? LYS A 410 ? ? PHE A 387 LYS A 390
< F 2 THR A 422 ? PHE A 425 ? ? THR A 402 PHE A 405
< G 1 MET A 492 ? LEU A 495 ? ? MET A 472 LEU A 475
< G 2 LEU A 500 ? PRO A 503 ? ? LEU A 480 PRO A 483
< loop_
< _pdbx_struct_sheet_hbond.sheet_id
< _pdbx_struct_sheet_hbond.range_id_1
< _pdbx_struct_sheet_hbond.range_id_2
< _pdbx_struct_sheet_hbond.range_1_label_atom_id
< _pdbx_struct_sheet_hbond.range_1_label_comp_id
< _pdbx_struct_sheet_hbond.range_1_label_asym_id
< _pdbx_struct_sheet_hbond.range_1_label_seq_id
< _pdbx_struct_sheet_hbond.range_1_pdb_ins_code
< _pdbx_struct_sheet_hbond.range_1_auth_atom_id
< _pdbx_struct_sheet_hbond.range_1_auth_comp_id
< _pdbx_struct_sheet_hbond.range_1_auth_asym_id
< _pdbx_struct_sheet_hbond.range_1_auth_seq_id
< _pdbx_struct_sheet_hbond.range_2_label_atom_id
< _pdbx_struct_sheet_hbond.range_2_label_comp_id
< _pdbx_struct_sheet_hbond.range_2_label_asym_id
< _pdbx_struct_sheet_hbond.range_2_label_seq_id
< _pdbx_struct_sheet_hbond.range_2_pdb_ins_code
< _pdbx_struct_sheet_hbond.range_2_auth_atom_id
< _pdbx_struct_sheet_hbond.range_2_auth_comp_id
< _pdbx_struct_sheet_hbond.range_2_auth_asym_id
< _pdbx_struct_sheet_hbond.range_2_auth_seq_id
< A 1 2 N VAL A 45 ? N VAL A 24 O LEU A 138 ? O LEU A 118
< A 2 3 N PHE A 139 ? N PHE A 119 O THR A 159 ? O THR A 139
< A 3 4 N ARG A 156 ? N ARG A 136 O VAL A 189 ? O VAL A 169
< A 4 5 N LEU A 190 ? N LEU A 170 O GLN A 220 ? O GLN A 200
< A 5 6 O GLY A 223 ? O GLY A 203 N PHE A 210 ? N PHE A 190
< A 6 7 O PHE A 213 ? O PHE A 193 N VAL A 94 ? N VAL A 73
< A 7 8 N ILE A 93 ? N ILE A 72 O LYS A 115 ? O LYS A 95
< B 1 2 N THR A 69 ? N THR A 48 O ALA A 77 ? O ALA A 56
< B 2 3 N VAL A 76 ? N VAL A 55 O LEU A 330 ? O LEU A 310
< B 3 4 N GLU A 331 ? N GLU A 311 O ARG A 353 ? O ARG A 333
< B 4 5 O VAL A 354 ? O VAL A 334 N ALA A 307 ? N ALA A 287
< C 1 2 N MET A 251 ? N MET A 231 O HIS A 291 ? O HIS A 271
< C 2 3 N GLY A 292 ? N GLY A 272 O PHE A 299 ? O PHE A 279
< C 3 4 N VAL A 298 ? N VAL A 278 O ALA A 371 ? O ALA A 351
< D 1 2 O ILE A 286 ? O ILE A 266 N ALA A 255 ? N ALA A 235
< D 2 3 N ASN A 256 ? N ASN A 236 O ALA A 264 ? O ALA A 244
< D 3 4 N PHE A 267 ? N PHE A 247 O LEU A 380 ? O LEU A 360
< D 4 5 N PHE A 379 ? N PHE A 359 O TYR A 457 ? O TYR A 437
< D 5 6 O LEU A 458 ? O LEU A 438 N SER A 392 ? N SER A 372
< E 1 2 N VAL A 334 ? N VAL A 314 O ASP A 342 ? O ASP A 322
< F 1 2 N LYS A 410 ? N LYS A 390 O THR A 422 ? O THR A 402
< G 1 2 N GLY A 493 ? N GLY A 473 O ILE A 502 ? O ILE A 482
< loop_
< _struct_site.id
< _struct_site.details
< _struct_site.pdbx_evidence_code
< AC1 'BINDING SITE FOR RESIDUE SO4 A 4121' SOFTWARE
< AC2 'BINDING SITE FOR RESIDUE SO4 A 4122' SOFTWARE
< AC3 'BINDING SITE FOR RESIDUE NA A 1000' SOFTWARE
< 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 9 LEU A 269 ? LEU A 249 . . 1_555 ?
< 2 AC1 9 SER A 270 ? SER A 250 . . 1_555 ?
< 3 AC1 9 GLY A 271 ? GLY A 251 . . 1_555 ?
< 4 AC1 9 THR A 272 ? THR A 252 . . 1_555 ?
< 5 AC1 9 GLY A 273 ? GLY A 253 . . 1_555 ?
< 6 AC1 9 LYS A 274 ? LYS A 254 . . 1_555 ?
< 7 AC1 9 THR A 275 ? THR A 255 . . 1_555 ?
< 8 AC1 9 HOH E . ? HOH A 632 . . 1_555 ?
< 9 AC1 9 HOH E . ? HOH A 681 . . 1_555 ?
< 10 AC2 3 ARG A 174 ? ARG A 154 . . 1_555 ?
< 11 AC2 3 TYR A 359 ? TYR A 339 . . 1_555 ?
< 12 AC2 3 ARG A 366 ? ARG A 346 . . 1_555 ?
< 13 AC3 3 TYR A 50 ? TYR A 29 . . 1_555 ?
< 14 AC3 3 ASP A 327 ? ASP A 307 . . 1_555 ?
< 15 AC3 3 HOH E . ? HOH A 675 . . 1_555 ?
< _database_pdb_matrix.entry_id 1YGG
< _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 1YGG
< _atom_sites.cartn_transform_axes ?
< _atom_sites.fract_transf_matrix[1][1] 0.009795
< _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] 0.009795
< _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] 0.013866
< _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
< N
< C
< O
< S
< NA
< 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.cartn_x_esd
< _atom_site.cartn_y_esd
< _atom_site.cartn_z_esd
< _atom_site.occupancy_esd
< _atom_site.b_iso_or_equiv_esd
< _atom_site.pdbx_formal_charge
< _atom_site.auth_seq_id
< _atom_site.auth_comp_id
< _atom_site.auth_asym_id
< _atom_site.auth_atom_id
< _atom_site.pdbx_pdb_model_num
< ATOM 1 N N . ASP A 1 25 ? 5.722 61.580 -15.671 1.00 46.49 ? ? ? ? ? ? 4 ASP A N 1
< ATOM 2 C CA . ASP A 1 25 ? 5.260 61.767 -17.081 1.00 44.98 ? ? ? ? ? ? 4 ASP A CA 1
< ATOM 3 C C . ASP A 1 25 ? 5.054 60.400 -17.744 1.00 43.54 ? ? ? ? ? ? 4 ASP A C 1
< ATOM 4 O O . ASP A 1 25 ? 6.019 59.673 -18.102 1.00 40.91 ? ? ? ? ? ? 4 ASP A O 1
< ATOM 5 C CB . ASP A 1 25 ? 6.289 62.623 -17.861 1.00 46.68 ? ? ? ? ? ? 4 ASP A CB 1
< ATOM 6 N N . LEU A 1 26 ? 3.784 60.050 -17.904 1.00 42.92 ? ? ? ? ? ? 5 LEU A N 1
< ATOM 7 C CA . LEU A 1 26 ? 3.401 58.789 -18.511 1.00 44.05 ? ? ? ? ? ? 5 LEU A CA 1
< ATOM 8 C C . LEU A 1 26 ? 3.794 58.799 -19.991 1.00 43.84 ? ? ? ? ? ? 5 LEU A C 1
< ATOM 9 O O . LEU A 1 26 ? 4.049 57.746 -20.583 1.00 43.52 ? ? ? ? ? ? 5 LEU A O 1
< ATOM 10 C CB . LEU A 1 26 ? 1.893 58.595 -18.331 1.00 44.35 ? ? ? ? ? ? 5 LEU A CB 1
< ATOM 11 C CG . LEU A 1 26 ? 1.321 57.175 -18.317 1.00 46.69 ? ? ? ? ? ? 5 LEU A CG 1
< ATOM 12 C CD1 . LEU A 1 26 ? 2.044 56.332 -17.266 1.00 48.81 ? ? ? ? ? ? 5 LEU A CD1 1
< ATOM 13 C CD2 . LEU A 1 26 ? -0.180 57.226 -18.014 1.00 49.19 ? ? ? ? ? ? 5 LEU A CD2 1
< ATOM 14 N N . ASN A 1 27 ? 3.855 59.999 -20.573 1.00 43.99 ? ? ? ? ? ? 6 ASN A N 1
< ATOM 15 C CA . ASN A 1 27 ? 4.240 60.168 -21.978 1.00 43.79 ? ? ? ? ? ? 6 ASN A CA 1
< ATOM 16 C C . ASN A 1 27 ? 5.692 59.708 -22.151 1.00 41.54 ? ? ? ? ? ? 6 ASN A C 1
< ATOM 17 O O . ASN A 1 27 ? 6.007 58.915 -23.042 1.00 40.24 ? ? ? ? ? ? 6 ASN A O 1
< ATOM 18 C CB . ASN A 1 27 ? 4.089 61.649 -22.392 1.00 46.54 ? ? ? ? ? ? 6 ASN A CB 1
< ATOM 19 C CG . ASN A 1 27 ? 4.453 61.906 -23.866 1.00 48.32 ? ? ? ? ? ? 6 ASN A CG 1
< ATOM 20 O OD1 . ASN A 1 27 ? 5.582 62.289 -24.182 1.00 47.69 ? ? ? ? ? ? 6 ASN A OD1 1
< ATOM 21 N ND2 . ASN A 1 27 ? 3.494 61.693 -24.764 1.00 46.86 ? ? ? ? ? ? 6 ASN A ND2 1
< ATOM 22 N N . LYS A 1 28 ? 6.564 60.207 -21.281 1.00 40.14 ? ? ? ? ? ? 7 LYS A N 1
< ATOM 23 C CA . LYS A 1 28 ? 7.980 59.859 -21.311 1.00 39.54 ? ? ? ? ? ? 7 LYS A CA 1
< ATOM 24 C C . LYS A 1 28 ? 8.201 58.365 -21.052 1.00 38.16 ? ? ? ? ? ? 7 LYS A C 1
< ATOM 25 O O . LYS A 1 28 ? 9.016 57.714 -21.715 1.00 38.54 ? ? ? ? ? ? 7 LYS A O 1
< ATOM 26 C CB . LYS A 1 28 ? 8.721 60.683 -20.258 1.00 40.47 ? ? ? ? ? ? 7 LYS A CB 1
< ATOM 27 C CG . LYS A 1 28 ? 10.221 60.482 -20.263 1.00 42.53 ? ? ? ? ? ? 7 LYS A CG 1
< ATOM 28 C CD . LYS A 1 28 ? 10.880 61.305 -19.164 1.00 46.62 ? ? ? ? ? ? 7 LYS A CD 1
< ATOM 29 C CE . LYS A 1 28 ? 12.371 61.030 -19.111 1.00 49.11 ? ? ? ? ? ? 7 LYS A CE 1
< ATOM 30 N NZ . LYS A 1 28 ? 13.007 61.730 -17.962 1.00 53.26 ? ? ? ? ? ? 7 LYS A NZ 1
< ATOM 31 N N . LEU A 1 29 ? 7.470 57.827 -20.081 1.00 37.73 ? ? ? ? ? ? 8 LEU A N 1
< ATOM 32 C CA . LEU A 1 29 ? 7.584 56.420 -19.732 1.00 36.60 ? ? ? ? ? ? 8 LEU A CA 1
< ATOM 33 C C . LEU A 1 29 ? 7.262 55.530 -20.918 1.00 37.98 ? ? ? ? ? ? 8 LEU A C 1
< ATOM 34 O O . LEU A 1 29 ? 8.013 54.602 -21.232 1.00 38.30 ? ? ? ? ? ? 8 LEU A O 1
< ATOM 35 C CB . LEU A 1 29 ? 6.632 56.078 -18.583 1.00 37.80 ? ? ? ? ? ? 8 LEU A CB 1
< ATOM 36 C CG . LEU A 1 29 ? 6.468 54.584 -18.259 1.00 36.19 ? ? ? ? ? ? 8 LEU A CG 1
< ATOM 37 C CD1 . LEU A 1 29 ? 7.827 53.936 -18.012 1.00 36.21 ? ? ? ? ? ? 8 LEU A CD1 1
< ATOM 38 C CD2 . LEU A 1 29 ? 5.570 54.429 -17.026 1.00 35.64 ? ? ? ? ? ? 8 LEU A CD2 1
< ATOM 39 N N . VAL A 1 30 ? 6.141 55.806 -21.579 1.00 37.86 ? ? ? ? ? ? 9 VAL A N 1
< ATOM 40 C CA . VAL A 1 30 ? 5.741 54.982 -22.716 1.00 39.30 ? ? ? ? ? ? 9 VAL A CA 1
< ATOM 41 C C . VAL A 1 30 ? 6.771 55.011 -23.838 1.00 38.05 ? ? ? ? ? ? 9 VAL A C 1
< ATOM 42 O O . VAL A 1 30 ? 6.991 54.004 -24.509 1.00 38.58 ? ? ? ? ? ? 9 VAL A O 1
< ATOM 43 C CB . VAL A 1 30 ? 4.374 55.408 -23.280 1.00 39.97 ? ? ? ? ? ? 9 VAL A CB 1
< ATOM 44 C CG1 . VAL A 1 30 ? 3.976 54.475 -24.414 1.00 40.35 ? ? ? ? ? ? 9 VAL A CG1 1
< ATOM 45 C CG2 . VAL A 1 30 ? 3.321 55.360 -22.175 1.00 42.74 ? ? ? ? ? ? 9 VAL A CG2 1
< ATOM 46 N N . LYS A 1 31 ? 7.401 56.162 -24.050 1.00 39.17 ? ? ? ? ? ? 10 LYS A N 1
< ATOM 47 C CA . LYS A 1 31 ? 8.418 56.259 -25.093 1.00 39.27 ? ? ? ? ? ? 10 LYS A CA 1
< ATOM 48 C C . LYS A 1 31 ? 9.611 55.380 -24.711 1.00 39.75 ? ? ? ? ? ? 10 LYS A C 1
< ATOM 49 O O . LYS A 1 31 ? 10.178 54.678 -25.554 1.00 41.36 ? ? ? ? ? ? 10 LYS A O 1
< ATOM 50 C CB . LYS A 1 31 ? 8.854 57.712 -25.274 1.00 40.49 ? ? ? ? ? ? 10 LYS A CB 1
< ATOM 51 C CG . LYS A 1 31 ? 8.214 58.372 -26.499 1.00 43.22 ? ? ? ? ? ? 10 LYS A CG 1
< ATOM 52 C CD . LYS A 1 31 ? 7.633 59.735 -26.202 1.00 42.67 ? ? ? ? ? ? 10 LYS A CD 1
< ATOM 53 C CE . LYS A 1 31 ? 8.638 60.625 -25.525 1.00 45.72 ? ? ? ? ? ? 10 LYS A CE 1
< ATOM 54 N NZ . LYS A 1 31 ? 8.144 62.021 -25.487 1.00 44.99 ? ? ? ? ? ? 10 LYS A NZ 1
< ATOM 55 N N . GLU A 1 32 ? 9.982 55.402 -23.436 1.00 38.69 ? ? ? ? ? ? 11 GLU A N 1
< ATOM 56 C CA . GLU A 1 32 ? 11.101 54.584 -22.975 1.00 39.75 ? ? ? ? ? ? 11 GLU A CA 1
< ATOM 57 C C . GLU A 1 32 ? 10.772 53.099 -23.089 1.00 39.18 ? ? ? ? ? ? 11 GLU A C 1
< ATOM 58 O O . GLU A 1 32 ? 11.655 52.284 -23.347 1.00 39.52 ? ? ? ? ? ? 11 GLU A O 1
< ATOM 59 C CB . GLU A 1 32 ? 11.460 54.958 -21.538 1.00 40.78 ? ? ? ? ? ? 11 GLU A CB 1
< ATOM 60 C CG . GLU A 1 32 ? 11.936 56.403 -21.425 1.00 46.54 ? ? ? ? ? ? 11 GLU A CG 1
< ATOM 61 C CD . GLU A 1 32 ? 12.120 56.873 -19.988 1.00 50.83 ? ? ? ? ? ? 11 GLU A CD 1
< ATOM 62 O OE1 . GLU A 1 32 ? 11.207 56.627 -19.164 1.00 52.57 ? ? ? ? ? ? 11 GLU A OE1 1
< ATOM 63 O OE2 . GLU A 1 32 ? 13.163 57.501 -19.688 1.00 52.50 ? ? ? ? ? ? 11 GLU A OE2 1
< ATOM 64 N N . LEU A 1 33 ? 9.502 52.742 -22.914 1.00 37.71 ? ? ? ? ? ? 12 LEU A N 1
< ATOM 65 C CA . LEU A 1 33 ? 9.105 51.337 -23.033 1.00 37.35 ? ? ? ? ? ? 12 LEU A CA 1
< ATOM 66 C C . LEU A 1 33 ? 9.162 50.926 -24.510 1.00 36.89 ? ? ? ? ? ? 12 LEU A C 1
< ATOM 67 O O . LEU A 1 33 ? 9.564 49.809 -24.840 1.00 37.43 ? ? ? ? ? ? 12 LEU A O 1
< ATOM 68 C CB . LEU A 1 33 ? 7.690 51.121 -22.472 1.00 38.95 ? ? ? ? ? ? 12 LEU A CB 1
< ATOM 69 C CG . LEU A 1 33 ? 7.470 51.261 -20.959 1.00 39.74 ? ? ? ? ? ? 12 LEU A CG 1
< ATOM 70 C CD1 . LEU A 1 33 ? 5.985 51.156 -20.636 1.00 42.14 ? ? ? ? ? ? 12 LEU A CD1 1
< ATOM 71 C CD2 . LEU A 1 33 ? 8.241 50.164 -20.233 1.00 41.18 ? ? ? ? ? ? 12 LEU A CD2 1
< ATOM 72 N N . ASN A 1 34 ? 8.736 51.831 -25.389 1.00 36.88 ? ? ? ? ? ? 13 ASN A N 1
< ATOM 73 C CA . ASN A 1 34 ? 8.788 51.604 -26.836 1.00 36.98 ? ? ? ? ? ? 13 ASN A CA 1
< ATOM 74 C C . ASN A 1 34 ? 10.271 51.384 -27.201 1.00 37.37 ? ? ? ? ? ? 13 ASN A C 1
< ATOM 75 O O . ASN A 1 34 ? 10.601 50.521 -28.015 1.00 38.71 ? ? ? ? ? ? 13 ASN A O 1
< ATOM 76 C CB . ASN A 1 34 ? 8.283 52.843 -27.597 1.00 34.55 ? ? ? ? ? ? 13 ASN A CB 1
< ATOM 77 C CG . ASN A 1 34 ? 6.772 53.063 -27.473 1.00 36.34 ? ? ? ? ? ? 13 ASN A CG 1
< ATOM 78 O OD1 . ASN A 1 34 ? 6.289 54.178 -27.694 1.00 35.10 ? ? ? ? ? ? 13 ASN A OD1 1
< ATOM 79 N ND2 . ASN A 1 34 ? 6.028 52.012 -27.146 1.00 34.15 ? ? ? ? ? ? 13 ASN A ND2 1
< ATOM 80 N N . ASP A 1 35 ? 11.155 52.181 -26.600 1.00 38.23 ? ? ? ? ? ? 14 ASP A N 1
< ATOM 81 C CA . ASP A 1 35 ? 12.598 52.064 -26.849 1.00 41.14 ? ? ? ? ? ? 14 ASP A CA 1
< ATOM 82 C C . ASP A 1 35 ? 13.115 50.679 -26.515 1.00 41.39 ? ? ? ? ? ? 14 ASP A C 1
< ATOM 83 O O . ASP A 1 35 ? 14.039 50.170 -27.161 1.00 41.39 ? ? ? ? ? ? 14 ASP A O 1
< ATOM 84 C CB . ASP A 1 35 ? 13.392 53.072 -26.013 1.00 44.45 ? ? ? ? ? ? 14 ASP A CB 1
< ATOM 85 C CG . ASP A 1 35 ? 13.354 54.466 -26.591 1.00 47.47 ? ? ? ? ? ? 14 ASP A CG 1
< ATOM 86 O OD1 . ASP A 1 35 ? 13.040 54.598 -27.796 1.00 48.39 ? ? ? ? ? ? 14 ASP A OD1 1
< ATOM 87 O OD2 . ASP A 1 35 ? 13.652 55.426 -25.845 1.00 49.73 ? ? ? ? ? ? 14 ASP A OD2 1
< ATOM 88 N N . LEU A 1 36 ? 12.540 50.073 -25.484 1.00 40.77 ? ? ? ? ? ? 15 LEU A N 1
< ATOM 89 C CA . LEU A 1 36 ? 12.968 48.740 -25.096 1.00 40.96 ? ? ? ? ? ? 15 LEU A CA 1
< ATOM 90 C C . LEU A 1 36 ? 12.412 47.718 -26.079 1.00 41.76 ? ? ? ? ? ? 15 LEU A C 1
< ATOM 91 O O . LEU A 1 36 ? 12.843 46.568 -26.102 1.00 41.72 ? ? ? ? ? ? 15 LEU A O 1
< ATOM 92 C CB . LEU A 1 36 ? 12.508 48.438 -23.674 1.00 41.85 ? ? ? ? ? ? 15 LEU A CB 1
< ATOM 93 C CG . LEU A 1 36 ? 13.229 49.345 -22.671 1.00 42.67 ? ? ? ? ? ? 15 LEU A CG 1
< ATOM 94 C CD1 . LEU A 1 36 ? 12.674 49.154 -21.257 1.00 45.31 ? ? ? ? ? ? 15 LEU A CD1 1
< ATOM 95 C CD2 . LEU A 1 36 ? 14.714 49.026 -22.720 1.00 43.69 ? ? ? ? ? ? 15 LEU A CD2 1
< ATOM 96 N N . GLY A 1 37 ? 11.456 48.147 -26.901 1.00 41.32 ? ? ? ? ? ? 16 GLY A N 1
< ATOM 97 C CA . GLY A 1 37 ? 10.886 47.238 -27.877 1.00 41.42 ? ? ? ? ? ? 16 GLY A CA 1
< ATOM 98 C C . GLY A 1 37 ? 9.437 46.872 -27.635 1.00 41.28 ? ? ? ? ? ? 16 GLY A C 1
< ATOM 99 O O . GLY A 1 37 ? 8.875 46.062 -28.389 1.00 40.82 ? ? ? ? ? ? 16 GLY A O 1
< ATOM 100 N N . LEU A 1 38 ? 8.836 47.449 -26.592 1.00 41.04 ? ? ? ? ? ? 17 LEU A N 1
< ATOM 101 C CA . LEU A 1 38 ? 7.430 47.180 -26.265 1.00 43.62 ? ? ? ? ? ? 17 LEU A CA 1
< ATOM 102 C C . LEU A 1 38 ? 6.561 48.036 -27.178 1.00 44.45 ? ? ? ? ? ? 17 LEU A C 1
< ATOM 103 O O . LEU A 1 38 ? 6.731 49.258 -27.234 1.00 44.80 ? ? ? ? ? ? 17 LEU A O 1
< ATOM 104 C CB . LEU A 1 38 ? 7.103 47.544 -24.808 1.00 43.94 ? ? ? ? ? ? 17 LEU A CB 1
< ATOM 105 C CG . LEU A 1 38 ? 7.772 46.842 -23.622 1.00 46.76 ? ? ? ? ? ? 17 LEU A CG 1
< ATOM 106 C CD1 . LEU A 1 38 ? 6.996 47.181 -22.345 1.00 47.07 ? ? ? ? ? ? 17 LEU A CD1 1
< ATOM 107 C CD2 . LEU A 1 38 ? 7.777 45.346 -23.828 1.00 49.00 ? ? ? ? ? ? 17 LEU A CD2 1
< ATOM 108 N N . THR A 1 39 ? 5.624 47.402 -27.878 1.00 44.51 ? ? ? ? ? ? 18 THR A N 1
< ATOM 109 C CA . THR A 1 39 ? 4.754 48.128 -28.794 1.00 44.57 ? ? ? ? ? ? 18 THR A CA 1
< ATOM 110 C C . THR A 1 39 ? 3.281 48.023 -28.419 1.00 44.72 ? ? ? ? ? ? 18 THR A C 1
< ATOM 111 O O . THR A 1 39 ? 2.891 47.156 -27.631 1.00 44.24 ? ? ? ? ? ? 18 THR A O 1
< ATOM 112 C CB . THR A 1 39 ? 4.915 47.602 -30.218 1.00 44.97 ? ? ? ? ? ? 18 THR A CB 1
< ATOM 113 O OG1 . THR A 1 39 ? 4.349 46.288 -30.303 1.00 44.11 ? ? ? ? ? ? 18 THR A OG1 1
< ATOM 114 C CG2 . THR A 1 39 ? 6.391 47.529 -30.587 1.00 46.13 ? ? ? ? ? ? 18 THR A CG2 1
< ATOM 115 N N . ASP A 1 40 ? 2.475 48.915 -28.999 1.00 45.20 ? ? ? ? ? ? 19 ASP A N 1
< ATOM 116 C CA . ASP A 1 40 ? 1.028 48.954 -28.771 1.00 45.29 ? ? ? ? ? ? 19 ASP A CA 1
< ATOM 117 C C . ASP A 1 40 ? 0.701 48.908 -27.282 1.00 44.97 ? ? ? ? ? ? 19 ASP A C 1
< ATOM 118 O O . ASP A 1 40 ? -0.131 48.119 -26.838 1.00 43.95 ? ? ? ? ? ? 19 ASP A O 1
< ATOM 119 C CB . ASP A 1 40 ? 0.359 47.784 -29.514 1.00 46.57 ? ? ? ? ? ? 19 ASP A CB 1
< ATOM 120 C CG . ASP A 1 40 ? -1.162 47.941 -29.633 1.00 48.67 ? ? ? ? ? ? 19 ASP A CG 1
< ATOM 121 O OD1 . ASP A 1 40 ? -1.664 49.091 -29.627 1.00 48.44 ? ? ? ? ? ? 19 ASP A OD1 1
< ATOM 122 O OD2 . ASP A 1 40 ? -1.855 46.909 -29.750 1.00 47.85 ? ? ? ? ? ? 19 ASP A OD2 1
< ATOM 123 N N . VAL A 1 41 ? 1.367 49.762 -26.511 1.00 44.56 ? ? ? ? ? ? 20 VAL A N 1
< ATOM 124 C CA . VAL A 1 41 ? 1.152 49.812 -25.067 1.00 44.33 ? ? ? ? ? ? 20 VAL A CA 1
< ATOM 125 C C . VAL A 1 41 ? -0.212 50.409 -24.723 1.00 44.56 ? ? ? ? ? ? 20 VAL A C 1
< ATOM 126 O O . VAL A 1 41 ? -0.531 51.533 -25.124 1.00 43.62 ? ? ? ? ? ? 20 VAL A O 1
< ATOM 127 C CB . VAL A 1 41 ? 2.247 50.656 -24.367 1.00 44.26 ? ? ? ? ? ? 20 VAL A CB 1
< ATOM 128 C CG1 . VAL A 1 41 ? 2.032 50.645 -22.861 1.00 43.68 ? ? ? ? ? ? 20 VAL A CG1 1
< ATOM 129 C CG2 . VAL A 1 41 ? 3.625 50.110 -24.711 1.00 42.47 ? ? ? ? ? ? 20 VAL A CG2 1
< ATOM 130 N N . LYS A 1 42 ? -1.012 49.657 -23.977 1.00 44.54 ? ? ? ? ? ? 21 LYS A N 1
< ATOM 131 C CA . LYS A 1 42 ? -2.332 50.135 -23.573 1.00 45.79 ? ? ? ? ? ? 21 LYS A CA 1
< ATOM 132 C C . LYS A 1 42 ? -2.215 50.936 -22.272 1.00 46.54 ? ? ? ? ? ? 21 LYS A C 1
< ATOM 133 O O . LYS A 1 42 ? -1.322 51.781 -22.138 1.00 46.08 ? ? ? ? ? ? 21 LYS A O 1
< ATOM 134 C CB . LYS A 1 42 ? -3.285 48.954 -23.392 1.00 44.83 ? ? ? ? ? ? 21 LYS A CB 1
< ATOM 135 C CG . LYS A 1 42 ? -3.349 48.021 -24.601 1.00 45.98 ? ? ? ? ? ? 21 LYS A CG 1
< ATOM 136 C CD . LYS A 1 42 ? -3.737 48.750 -25.902 1.00 46.57 ? ? ? ? ? ? 21 LYS A CD 1
< ATOM 137 C CE . LYS A 1 42 ? -3.891 47.768 -27.081 1.00 47.68 ? ? ? ? ? ? 21 LYS A CE 1
< ATOM 138 N NZ . LYS A 1 42 ? -4.200 48.418 -28.403 1.00 46.04 ? ? ? ? ? ? 21 LYS A NZ 1
< ATOM 139 N N . GLU A 1 43 ? -3.103 50.681 -21.313 1.00 46.66 ? ? ? ? ? ? 22 GLU A N 1
< ATOM 140 C CA . GLU A 1 43 ? -3.042 51.414 -20.053 1.00 46.27 ? ? ? ? ? ? 22 GLU A CA 1
< ATOM 141 C C . GLU A 1 43 ? -1.846 50.995 -19.195 1.00 46.38 ? ? ? ? ? ? 22 GLU A C 1
< ATOM 142 O O . GLU A 1 43 ? -1.520 49.810 -19.075 1.00 44.57 ? ? ? ? ? ? 22 GLU A O 1
< ATOM 143 C CB . GLU A 1 43 ? -4.327 51.228 -19.239 1.00 47.91 ? ? ? ? ? ? 22 GLU A CB 1
< ATOM 144 C CG . GLU A 1 43 ? -4.248 51.843 -17.840 1.00 48.90 ? ? ? ? ? ? 22 GLU A CG 1
< ATOM 145 C CD . GLU A 1 43 ? -5.531 51.675 -17.043 1.00 51.07 ? ? ? ? ? ? 22 GLU A CD 1
< ATOM 146 O OE1 . GLU A 1 43 ? -6.207 50.640 -17.220 1.00 51.36 ? ? ? ? ? ? 22 GLU A OE1 1
< ATOM 147 O OE2 . GLU A 1 43 ? -5.855 52.570 -16.229 1.00 53.11 ? ? ? ? ? ? 22 GLU A OE2 1
< ATOM 148 N N . ILE A 1 44 ? -1.196 51.991 -18.607 1.00 45.66 ? ? ? ? ? ? 23 ILE A N 1
< ATOM 149 C CA . ILE A 1 44 ? -0.055 51.755 -17.742 1.00 45.08 ? ? ? ? ? ? 23 ILE A CA 1
< ATOM 150 C C . ILE A 1 44 ? -0.432 52.212 -16.347 1.00 43.26 ? ? ? ? ? ? 23 ILE A C 1
< ATOM 151 O O . ILE A 1 44 ? -0.854 53.355 -16.149 1.00 41.41 ? ? ? ? ? ? 23 ILE A O 1
< ATOM 152 C CB . ILE A 1 44 ? 1.190 52.553 -18.193 1.00 45.12 ? ? ? ? ? ? 23 ILE A CB 1
< ATOM 153 C CG1 . ILE A 1 44 ? 1.739 51.979 -19.500 1.00 47.50 ? ? ? ? ? ? 23 ILE A CG1 1
< ATOM 154 C CG2 . ILE A 1 44 ? 2.262 52.511 -17.107 1.00 45.23 ? ? ? ? ? ? 23 ILE A CG2 1
< ATOM 155 C CD1 . ILE A 1 44 ? 2.946 52.745 -20.037 1.00 48.90 ? ? ? ? ? ? 23 ILE A CD1 1
< ATOM 156 N N . VAL A 1 45 ? -0.309 51.294 -15.396 1.00 42.35 ? ? ? ? ? ? 24 VAL A N 1
< ATOM 157 C CA . VAL A 1 45 ? -0.580 51.572 -13.991 1.00 39.62 ? ? ? ? ? ? 24 VAL A CA 1
< ATOM 158 C C . VAL A 1 45 ? 0.812 51.843 -13.420 1.00 38.54 ? ? ? ? ? ? 24 VAL A C 1
< ATOM 159 O O . VAL A 1 45 ? 1.541 50.911 -13.093 1.00 35.44 ? ? ? ? ? ? 24 VAL A O 1
< ATOM 160 C CB . VAL A 1 45 ? -1.188 50.342 -13.293 1.00 39.91 ? ? ? ? ? ? 24 VAL A CB 1
< ATOM 161 C CG1 . VAL A 1 45 ? -1.341 50.616 -11.810 1.00 38.62 ? ? ? ? ? ? 24 VAL A CG1 1
< ATOM 162 C CG2 . VAL A 1 45 ? -2.537 49.994 -13.924 1.00 40.11 ? ? ? ? ? ? 24 VAL A CG2 1
< ATOM 163 N N . TYR A 1 46 ? 1.172 53.120 -13.318 1.00 38.13 ? ? ? ? ? ? 25 TYR A N 1
< ATOM 164 C CA . TYR A 1 46 ? 2.500 53.518 -12.842 1.00 36.68 ? ? ? ? ? ? 25 TYR A CA 1
< ATOM 165 C C . TYR A 1 46 ? 2.563 53.802 -11.343 1.00 35.21 ? ? ? ? ? ? 25 TYR A C 1
< ATOM 166 O O . TYR A 1 46 ? 1.815 54.629 -10.824 1.00 34.64 ? ? ? ? ? ? 25 TYR A O 1
< ATOM 167 C CB . TYR A 1 46 ? 2.985 54.751 -13.632 1.00 37.66 ? ? ? ? ? ? 25 TYR A CB 1
< ATOM 168 N N . ASN A 1 47 ? 3.464 53.107 -10.652 1.00 33.97 ? ? ? ? ? ? 26 ASN A N 1
< ATOM 169 C CA . ASN A 1 47 ? 3.646 53.272 -9.213 1.00 32.44 ? ? ? ? ? ? 26 ASN A CA 1
< ATOM 170 C C . ASN A 1 47 ? 2.361 53.286 -8.391 1.00 31.93 ? ? ? ? ? ? 26 ASN A C 1
< ATOM 171 O O . ASN A 1 47 ? 2.081 54.223 -7.649 1.00 30.20 ? ? ? ? ? ? 26 ASN A O 1
< ATOM 172 C CB . ASN A 1 47 ? 4.447 54.538 -8.954 1.00 36.68 ? ? ? ? ? ? 26 ASN A CB 1
< ATOM 173 C CG . ASN A 1 47 ? 5.832 54.450 -9.550 1.00 40.26 ? ? ? ? ? ? 26 ASN A CG 1
< ATOM 174 O OD1 . ASN A 1 47 ? 6.575 53.515 -9.248 1.00 35.50 ? ? ? ? ? ? 26 ASN A OD1 1
< ATOM 175 N ND2 . ASN A 1 47 ? 6.181 55.407 -10.417 1.00 39.98 ? ? ? ? ? ? 26 ASN A ND2 1
< ATOM 176 N N . PRO A 1 48 ? 1.574 52.219 -8.496 1.00 31.56 ? ? ? ? ? ? 27 PRO A N 1
< ATOM 177 C CA . PRO A 1 48 ? 0.316 52.132 -7.750 1.00 31.13 ? ? ? ? ? ? 27 PRO A CA 1
< ATOM 178 C C . PRO A 1 48 ? 0.505 52.148 -6.235 1.00 33.46 ? ? ? ? ? ? 27 PRO A C 1
< ATOM 179 O O . PRO A 1 48 ? 1.543 51.691 -5.715 1.00 31.50 ? ? ? ? ? ? 27 PRO A O 1
< ATOM 180 C CB . PRO A 1 48 ? -0.280 50.815 -8.242 1.00 30.83 ? ? ? ? ? ? 27 PRO A CB 1
< ATOM 181 C CG . PRO A 1 48 ? 0.949 49.988 -8.552 1.00 30.70 ? ? ? ? ? ? 27 PRO A CG 1
< ATOM 182 C CD . PRO A 1 48 ? 1.824 50.990 -9.267 1.00 29.89 ? ? ? ? ? ? 27 PRO A CD 1
< ATOM 183 N N . SER A 1 49 ? -0.499 52.679 -5.534 1.00 29.99 ? ? ? ? ? ? 28 SER A N 1
< ATOM 184 C CA . SER A 1 49 ? -0.489 52.737 -4.076 1.00 29.98 ? ? ? ? ? ? 28 SER A CA 1
< ATOM 185 C C . SER A 1 49 ? -0.816 51.332 -3.580 1.00 29.40 ? ? ? ? ? ? 28 SER A C 1
< ATOM 186 O O . SER A 1 49 ? -1.232 50.463 -4.357 1.00 29.49 ? ? ? ? ? ? 28 SER A O 1
< ATOM 187 C CB . SER A 1 49 ? -1.570 53.687 -3.564 1.00 31.55 ? ? ? ? ? ? 28 SER A CB 1
< ATOM 188 O OG . SER A 1 49 ? -2.868 53.131 -3.807 1.00 31.85 ? ? ? ? ? ? 28 SER A OG 1
< ATOM 189 N N . TYR A 1 50 ? -0.644 51.104 -2.286 1.00 28.24 ? ? ? ? ? ? 29 TYR A N 1
< ATOM 190 C CA . TYR A 1 50 ? -0.942 49.786 -1.745 1.00 30.21 ? ? ? ? ? ? 29 TYR A CA 1
< ATOM 191 C C . TYR A 1 50 ? -2.435 49.484 -1.913 1.00 30.70 ? ? ? ? ? ? 29 TYR A C 1
< ATOM 192 O O . TYR A 1 50 ? -2.816 48.340 -2.122 1.00 28.85 ? ? ? ? ? ? 29 TYR A O 1
< ATOM 193 C CB . TYR A 1 50 ? -0.539 49.717 -0.273 1.00 30.10 ? ? ? ? ? ? 29 TYR A CB 1
< ATOM 194 C CG . TYR A 1 50 ? 0.920 49.315 -0.096 1.00 30.21 ? ? ? ? ? ? 29 TYR A CG 1
< ATOM 195 C CD1 . TYR A 1 50 ? 1.347 48.025 -0.445 1.00 30.57 ? ? ? ? ? ? 29 TYR A CD1 1
< ATOM 196 C CD2 . TYR A 1 50 ? 1.876 50.231 0.357 1.00 30.62 ? ? ? ? ? ? 29 TYR A CD2 1
< ATOM 197 C CE1 . TYR A 1 50 ? 2.707 47.649 -0.353 1.00 30.22 ? ? ? ? ? ? 29 TYR A CE1 1
< ATOM 198 C CE2 . TYR A 1 50 ? 3.249 49.866 0.457 1.00 29.77 ? ? ? ? ? ? 29 TYR A CE2 1
< ATOM 199 C CZ . TYR A 1 50 ? 3.645 48.571 0.094 1.00 29.53 ? ? ? ? ? ? 29 TYR A CZ 1
< ATOM 200 O OH . TYR A 1 50 ? 4.974 48.180 0.159 1.00 27.75 ? ? ? ? ? ? 29 TYR A OH 1
< ATOM 201 N N . GLU A 1 51 ? -3.271 50.513 -1.847 1.00 32.09 ? ? ? ? ? ? 30 GLU A N 1
< ATOM 202 C CA . GLU A 1 51 ? -4.708 50.282 -2.001 1.00 35.44 ? ? ? ? ? ? 30 GLU A CA 1
< ATOM 203 C C . GLU A 1 51 ? -5.013 49.828 -3.422 1.00 34.65 ? ? ? ? ? ? 30 GLU A C 1
< ATOM 204 O O . GLU A 1 51 ? -5.791 48.895 -3.629 1.00 35.16 ? ? ? ? ? ? 30 GLU A O 1
< ATOM 205 C CB . GLU A 1 51 ? -5.500 51.549 -1.647 1.00 39.55 ? ? ? ? ? ? 30 GLU A CB 1
< ATOM 206 C CG . GLU A 1 51 ? -7.018 51.445 -1.912 1.00 44.18 ? ? ? ? ? ? 30 GLU A CG 1
< ATOM 207 C CD . GLU A 1 51 ? -7.653 50.145 -1.393 1.00 47.12 ? ? ? ? ? ? 30 GLU A CD 1
< ATOM 208 O OE1 . GLU A 1 51 ? -7.477 49.811 -0.203 1.00 46.64 ? ? ? ? ? ? 30 GLU A OE1 1
< ATOM 209 O OE2 . GLU A 1 51 ? -8.348 49.459 -2.184 1.00 50.22 ? ? ? ? ? ? 30 GLU A OE2 1
< ATOM 210 N N . GLN A 1 52 ? -4.386 50.468 -4.405 1.00 33.57 ? ? ? ? ? ? 31 GLN A N 1
< ATOM 211 C CA . GLN A 1 52 ? -4.614 50.092 -5.790 1.00 34.15 ? ? ? ? ? ? 31 GLN A CA 1
< ATOM 212 C C . GLN A 1 52 ? -4.138 48.674 -6.041 1.00 33.36 ? ? ? ? ? ? 31 GLN A C 1
< ATOM 213 O O . GLN A 1 52 ? -4.779 47.922 -6.769 1.00 34.14 ? ? ? ? ? ? 31 GLN A O 1
< ATOM 214 C CB . GLN A 1 52 ? -3.907 51.057 -6.742 1.00 35.27 ? ? ? ? ? ? 31 GLN A CB 1
< ATOM 215 C CG . GLN A 1 52 ? -4.460 52.471 -6.683 1.00 42.11 ? ? ? ? ? ? 31 GLN A CG 1
< ATOM 216 C CD . GLN A 1 52 ? -3.699 53.445 -7.568 1.00 45.04 ? ? ? ? ? ? 31 GLN A CD 1
< ATOM 217 O OE1 . GLN A 1 52 ? -2.520 53.742 -7.329 1.00 43.64 ? ? ? ? ? ? 31 GLN A OE1 1
< ATOM 218 N NE2 . GLN A 1 52 ? -4.373 53.951 -8.601 1.00 47.56 ? ? ? ? ? ? 31 GLN A NE2 1
< ATOM 219 N N . LEU A 1 53 ? -3.003 48.306 -5.454 1.00 31.42 ? ? ? ? ? ? 32 LEU A N 1
< ATOM 220 C CA . LEU A 1 53 ? -2.474 46.954 -5.623 1.00 30.39 ? ? ? ? ? ? 32 LEU A CA 1
< ATOM 221 C C . LEU A 1 53 ? -3.436 45.902 -5.054 1.00 29.71 ? ? ? ? ? ? 32 LEU A C 1
< ATOM 222 O O . LEU A 1 53 ? -3.639 44.842 -5.658 1.00 30.06 ? ? ? ? ? ? 32 LEU A O 1
< ATOM 223 C CB . LEU A 1 53 ? -1.097 46.834 -4.943 1.00 30.47 ? ? ? ? ? ? 32 LEU A CB 1
< ATOM 224 C CG . LEU A 1 53 ? 0.052 47.499 -5.710 1.00 30.11 ? ? ? ? ? ? 32 LEU A CG 1
< ATOM 225 C CD1 . LEU A 1 53 ? 1.335 47.512 -4.841 1.00 29.47 ? ? ? ? ? ? 32 LEU A CD1 1
< ATOM 226 C CD2 . LEU A 1 53 ? 0.299 46.701 -6.997 1.00 29.05 ? ? ? ? ? ? 32 LEU A CD2 1
< ATOM 227 N N . PHE A 1 54 ? -4.005 46.182 -3.889 1.00 28.75 ? ? ? ? ? ? 33 PHE A N 1
< ATOM 228 C CA . PHE A 1 54 ? -4.964 45.260 -3.281 1.00 31.18 ? ? ? ? ? ? 33 PHE A CA 1
< ATOM 229 C C . PHE A 1 54 ? -6.158 45.083 -4.219 1.00 31.75 ? ? ? ? ? ? 33 PHE A C 1
< ATOM 230 O O . PHE A 1 54 ? -6.623 43.960 -4.444 1.00 31.37 ? ? ? ? ? ? 33 PHE A O 1
< ATOM 231 C CB . PHE A 1 54 ? -5.478 45.788 -1.940 1.00 30.08 ? ? ? ? ? ? 33 PHE A CB 1
< ATOM 232 C CG . PHE A 1 54 ? -6.623 44.973 -1.377 1.00 31.79 ? ? ? ? ? ? 33 PHE A CG 1
< ATOM 233 C CD1 . PHE A 1 54 ? -6.400 43.709 -0.830 1.00 30.11 ? ? ? ? ? ? 33 PHE A CD1 1
< ATOM 234 C CD2 . PHE A 1 54 ? -7.927 45.453 -1.436 1.00 30.15 ? ? ? ? ? ? 33 PHE A CD2 1
< ATOM 235 C CE1 . PHE A 1 54 ? -7.459 42.930 -0.350 1.00 33.74 ? ? ? ? ? ? 33 PHE A CE1 1
< ATOM 236 C CE2 . PHE A 1 54 ? -8.994 44.682 -0.960 1.00 31.38 ? ? ? ? ? ? 33 PHE A CE2 1
< ATOM 237 C CZ . PHE A 1 54 ? -8.763 43.424 -0.417 1.00 31.96 ? ? ? ? ? ? 33 PHE A CZ 1
< ATOM 238 N N . GLU A 1 55 ? -6.638 46.194 -4.777 1.00 34.14 ? ? ? ? ? ? 34 GLU A N 1
< ATOM 239 C CA . GLU A 1 55 ? -7.780 46.155 -5.690 1.00 34.95 ? ? ? ? ? ? 34 GLU A CA 1
< ATOM 240 C C . GLU A 1 55 ? -7.434 45.385 -6.954 1.00 36.71 ? ? ? ? ? ? 34 GLU A C 1
< ATOM 241 O O . GLU A 1 55 ? -8.250 44.616 -7.468 1.00 34.40 ? ? ? ? ? ? 34 GLU A O 1
< ATOM 242 C CB . GLU A 1 55 ? -8.219 47.578 -6.047 1.00 38.21 ? ? ? ? ? ? 34 GLU A CB 1
< ATOM 243 C CG . GLU A 1 55 ? -8.824 48.345 -4.872 1.00 41.61 ? ? ? ? ? ? 34 GLU A CG 1
< ATOM 244 C CD . GLU A 1 55 ? -8.999 49.836 -5.155 1.00 46.17 ? ? ? ? ? ? 34 GLU A CD 1
< ATOM 245 O OE1 . GLU A 1 55 ? -8.869 50.253 -6.330 1.00 49.40 ? ? ? ? ? ? 34 GLU A OE1 1
< ATOM 246 O OE2 . GLU A 1 55 ? -9.270 50.597 -4.197 1.00 48.77 ? ? ? ? ? ? 34 GLU A OE2 1
< ATOM 247 N N . GLU A 1 56 ? -6.213 45.575 -7.452 1.00 33.41 ? ? ? ? ? ? 35 GLU A N 1
< ATOM 248 C CA . GLU A 1 56 ? -5.785 44.878 -8.655 1.00 33.74 ? ? ? ? ? ? 35 GLU A CA 1
< ATOM 249 C C . GLU A 1 56 ? -5.612 43.384 -8.428 1.00 33.29 ? ? ? ? ? ? 35 GLU A C 1
< ATOM 250 O O . GLU A 1 56 ? -5.917 42.586 -9.307 1.00 35.46 ? ? ? ? ? ? 35 GLU A O 1
< ATOM 251 C CB . GLU A 1 56 ? -4.464 45.463 -9.172 1.00 34.23 ? ? ? ? ? ? 35 GLU A CB 1
< ATOM 252 C CG . GLU A 1 56 ? -4.572 46.867 -9.770 1.00 36.43 ? ? ? ? ? ? 35 GLU A CG 1
< ATOM 253 C CD . GLU A 1 56 ? -5.267 46.888 -11.123 1.00 38.89 ? ? ? ? ? ? 35 GLU A CD 1
< ATOM 254 O OE1 . GLU A 1 56 ? -5.340 45.830 -11.782 1.00 38.17 ? ? ? ? ? ? 35 GLU A OE1 1
< ATOM 255 O OE2 . GLU A 1 56 ? -5.730 47.970 -11.541 1.00 43.41 ? ? ? ? ? ? 35 GLU A OE2 1
< ATOM 256 N N . GLU A 1 57 ? -5.116 43.008 -7.252 1.00 33.26 ? ? ? ? ? ? 36 GLU A N 1
< ATOM 257 C CA . GLU A 1 57 ? -4.871 41.601 -6.927 1.00 30.72 ? ? ? ? ? ? 36 GLU A CA 1
< ATOM 258 C C . GLU A 1 57 ? -6.143 40.795 -6.688 1.00 31.60 ? ? ? ? ? ? 36 GLU A C 1
< ATOM 259 O O . GLU A 1 57 ? -6.168 39.579 -6.874 1.00 30.69 ? ? ? ? ? ? 36 GLU A O 1
< ATOM 260 C CB . GLU A 1 57 ? -3.981 41.501 -5.685 1.00 32.66 ? ? ? ? ? ? 36 GLU A CB 1
< ATOM 261 C CG . GLU A 1 57 ? -2.551 41.966 -5.937 1.00 31.30 ? ? ? ? ? ? 36 GLU A CG 1
< ATOM 262 C CD . GLU A 1 57 ? -1.756 42.224 -4.662 1.00 32.58 ? ? ? ? ? ? 36 GLU A CD 1
< ATOM 263 O OE1 . GLU A 1 57 ? -2.345 42.276 -3.560 1.00 30.73 ? ? ? ? ? ? 36 GLU A OE1 1
< ATOM 264 O OE2 . GLU A 1 57 ? -0.527 42.406 -4.774 1.00 30.70 ? ? ? ? ? ? 36 GLU A OE2 1
< ATOM 265 N N . THR A 1 58 ? -7.187 41.485 -6.263 1.00 32.79 ? ? ? ? ? ? 37 THR A N 1
< ATOM 266 C CA . THR A 1 58 ? -8.463 40.851 -5.971 1.00 31.35 ? ? ? ? ? ? 37 THR A CA 1
< ATOM 267 C C . THR A 1 58 ? -9.516 41.192 -7.021 1.00 35.92 ? ? ? ? ? ? 37 THR A C 1
< ATOM 268 O O . THR A 1 58 ? -10.709 40.934 -6.827 1.00 34.23 ? ? ? ? ? ? 37 THR A O 1
< ATOM 269 C CB . THR A 1 58 ? -8.958 41.287 -4.582 1.00 30.09 ? ? ? ? ? ? 37 THR A CB 1
< ATOM 270 O OG1 . THR A 1 58 ? -9.009 42.720 -4.513 1.00 29.86 ? ? ? ? ? ? 37 THR A OG1 1
< ATOM 271 C CG2 . THR A 1 58 ? -8.018 40.747 -3.493 1.00 29.65 ? ? ? ? ? ? 37 THR A CG2 1
< ATOM 272 N N . LYS A 1 59 ? -9.059 41.748 -8.136 1.00 35.43 ? ? ? ? ? ? 38 LYS A N 1
< ATOM 273 C CA . LYS A 1 59 ? -9.924 42.153 -9.239 1.00 37.11 ? ? ? ? ? ? 38 LYS A CA 1
< ATOM 274 C C . LYS A 1 59 ? -10.775 41.019 -9.782 1.00 35.63 ? ? ? ? ? ? 38 LYS A C 1
< ATOM 275 O O . LYS A 1 59 ? -10.275 39.915 -10.018 1.00 35.23 ? ? ? ? ? ? 38 LYS A O 1
< ATOM 276 C CB . LYS A 1 59 ? -9.073 42.707 -10.383 1.00 39.52 ? ? ? ? ? ? 38 LYS A CB 1
< ATOM 277 C CG . LYS A 1 59 ? -9.877 43.313 -11.525 1.00 43.59 ? ? ? ? ? ? 38 LYS A CG 1
< ATOM 278 C CD . LYS A 1 59 ? -8.965 43.837 -12.636 1.00 45.99 ? ? ? ? ? ? 38 LYS A CD 1
< ATOM 279 C CE . LYS A 1 59 ? -8.190 42.691 -13.293 1.00 49.92 ? ? ? ? ? ? 38 LYS A CE 1
< ATOM 280 N NZ . LYS A 1 59 ? -7.246 43.154 -14.351 1.00 50.01 ? ? ? ? ? ? 38 LYS A NZ 1
< ATOM 281 N N . PRO A 1 60 ? -12.079 41.271 -9.990 1.00 35.29 ? ? ? ? ? ? 39 PRO A N 1
< ATOM 282 C CA . PRO A 1 60 ? -12.927 40.202 -10.524 1.00 36.67 ? ? ? ? ? ? 39 PRO A CA 1
< ATOM 283 C C . PRO A 1 60 ? -12.409 39.799 -11.902 1.00 37.92 ? ? ? ? ? ? 39 PRO A C 1
< ATOM 284 O O . PRO A 1 60 ? -12.058 40.663 -12.715 1.00 39.38 ? ? ? ? ? ? 39 PRO A O 1
< ATOM 285 C CB . PRO A 1 60 ? -14.305 40.866 -10.608 1.00 34.94 ? ? ? ? ? ? 39 PRO A CB 1
< ATOM 286 C CG . PRO A 1 60 ? -14.285 41.818 -9.457 1.00 36.71 ? ? ? ? ? ? 39 PRO A CG 1
< ATOM 287 C CD . PRO A 1 60 ? -12.887 42.417 -9.530 1.00 33.72 ? ? ? ? ? ? 39 PRO A CD 1
< ATOM 288 N N . GLY A 1 61 ? -12.329 38.500 -12.160 1.00 40.81 ? ? ? ? ? ? 40 GLY A N 1
< ATOM 289 C CA . GLY A 1 61 ? -11.887 38.045 -13.465 1.00 43.10 ? ? ? ? ? ? 40 GLY A CA 1
< ATOM 290 C C . GLY A 1 61 ? -10.428 37.657 -13.660 1.00 45.05 ? ? ? ? ? ? 40 GLY A C 1
< ATOM 291 O O . GLY A 1 61 ? -10.031 37.336 -14.786 1.00 45.61 ? ? ? ? ? ? 40 GLY A O 1
< ATOM 292 N N . LEU A 1 62 ? -9.625 37.703 -12.599 1.00 43.31 ? ? ? ? ? ? 41 LEU A N 1
< ATOM 293 C CA . LEU A 1 62 ? -8.222 37.311 -12.708 1.00 43.86 ? ? ? ? ? ? 41 LEU A CA 1
< ATOM 294 C C . LEU A 1 62 ? -8.175 35.801 -12.753 1.00 43.90 ? ? ? ? ? ? 41 LEU A C 1
< ATOM 295 O O . LEU A 1 62 ? -8.880 35.128 -12.004 1.00 43.01 ? ? ? ? ? ? 41 LEU A O 1
< ATOM 296 C CB . LEU A 1 62 ? -7.400 37.777 -11.501 1.00 43.10 ? ? ? ? ? ? 41 LEU A CB 1
< ATOM 297 C CG . LEU A 1 62 ? -7.021 39.249 -11.408 1.00 45.14 ? ? ? ? ? ? 41 LEU A CG 1
< ATOM 298 C CD1 . LEU A 1 62 ? -6.105 39.448 -10.203 1.00 44.21 ? ? ? ? ? ? 41 LEU A CD1 1
< ATOM 299 C CD2 . LEU A 1 62 ? -6.324 39.675 -12.688 1.00 44.92 ? ? ? ? ? ? 41 LEU A CD2 1
< ATOM 300 N N . GLU A 1 63 ? -7.335 35.268 -13.629 1.00 44.03 ? ? ? ? ? ? 42 GLU A N 1
< ATOM 301 C CA . GLU A 1 63 ? -7.211 33.831 -13.752 1.00 46.51 ? ? ? ? ? ? 42 GLU A CA 1
< ATOM 302 C C . GLU A 1 63 ? -5.778 33.400 -13.468 1.00 46.01 ? ? ? ? ? ? 42 GLU A C 1
< ATOM 303 O O . GLU A 1 63 ? -4.869 34.226 -13.368 1.00 45.40 ? ? ? ? ? ? 42 GLU A O 1
< ATOM 304 C CB . GLU A 1 63 ? -7.612 33.398 -15.165 1.00 50.01 ? ? ? ? ? ? 42 GLU A CB 1
< ATOM 305 C CG . GLU A 1 63 ? -9.029 33.792 -15.556 1.00 54.80 ? ? ? ? ? ? 42 GLU A CG 1
< ATOM 306 C CD . GLU A 1 63 ? -9.329 33.519 -17.026 1.00 58.25 ? ? ? ? ? ? 42 GLU A CD 1
< ATOM 307 O OE1 . GLU A 1 63 ? -8.690 34.154 -17.903 1.00 59.16 ? ? ? ? ? ? 42 GLU A OE1 1
< ATOM 308 O OE2 . GLU A 1 63 ? -10.206 32.667 -17.301 1.00 60.49 ? ? ? ? ? ? 42 GLU A OE2 1
< ATOM 309 N N . GLY A 1 64 ? -5.589 32.096 -13.334 1.00 45.28 ? ? ? ? ? ? 43 GLY A N 1
< ATOM 310 C CA . GLY A 1 64 ? -4.267 31.557 -13.093 1.00 43.03 ? ? ? ? ? ? 43 GLY A CA 1
< ATOM 311 C C . GLY A 1 64 ? -3.516 32.130 -11.912 1.00 41.38 ? ? ? ? ? ? 43 GLY A C 1
< ATOM 312 O O . GLY A 1 64 ? -4.097 32.568 -10.924 1.00 39.81 ? ? ? ? ? ? 43 GLY A O 1
< ATOM 313 N N . PHE A 1 65 ? -2.196 32.130 -12.038 1.00 39.40 ? ? ? ? ? ? 44 PHE A N 1
< ATOM 314 C CA . PHE A 1 65 ? -1.330 32.604 -10.982 1.00 37.42 ? ? ? ? ? ? 44 PHE A CA 1
< ATOM 315 C C . PHE A 1 65 ? -1.395 34.086 -10.687 1.00 36.24 ? ? ? ? ? ? 44 PHE A C 1
< ATOM 316 O O . PHE A 1 65 ? -0.776 34.550 -9.732 1.00 35.46 ? ? ? ? ? ? 44 PHE A O 1
< ATOM 317 C CB . PHE A 1 65 ? 0.089 32.147 -11.282 1.00 36.91 ? ? ? ? ? ? 44 PHE A CB 1
< ATOM 318 C CG . PHE A 1 65 ? 0.203 30.661 -11.361 1.00 39.04 ? ? ? ? ? ? 44 PHE A CG 1
< ATOM 319 C CD1 . PHE A 1 65 ? -0.128 29.881 -10.260 1.00 38.96 ? ? ? ? ? ? 44 PHE A CD1 1
< ATOM 320 C CD2 . PHE A 1 65 ? 0.559 30.031 -12.547 1.00 38.81 ? ? ? ? ? ? 44 PHE A CD2 1
< ATOM 321 C CE1 . PHE A 1 65 ? -0.112 28.495 -10.337 1.00 40.24 ? ? ? ? ? ? 44 PHE A CE1 1
< ATOM 322 C CE2 . PHE A 1 65 ? 0.580 28.640 -12.635 1.00 40.51 ? ? ? ? ? ? 44 PHE A CE2 1
< ATOM 323 C CZ . PHE A 1 65 ? 0.241 27.872 -11.527 1.00 41.17 ? ? ? ? ? ? 44 PHE A CZ 1
< ATOM 324 N N . ASP A 1 66 ? -2.165 34.824 -11.483 1.00 34.83 ? ? ? ? ? ? 45 ASP A N 1
< ATOM 325 C CA . ASP A 1 66 ? -2.331 36.257 -11.246 1.00 35.13 ? ? ? ? ? ? 45 ASP A CA 1
< ATOM 326 C C . ASP A 1 66 ? -3.253 36.436 -10.044 1.00 34.00 ? ? ? ? ? ? 45 ASP A C 1
< ATOM 327 O O . ASP A 1 66 ? -3.189 37.443 -9.343 1.00 32.52 ? ? ? ? ? ? 45 ASP A O 1
< ATOM 328 C CB . ASP A 1 66 ? -3.013 36.944 -12.432 1.00 38.05 ? ? ? ? ? ? 45 ASP A CB 1
< ATOM 329 C CG . ASP A 1 66 ? -2.331 36.660 -13.752 1.00 39.69 ? ? ? ? ? ? 45 ASP A CG 1
< ATOM 330 O OD1 . ASP A 1 66 ? -2.050 35.484 -14.034 1.00 44.57 ? ? ? ? ? ? 45 ASP A OD1 1
< ATOM 331 O OD2 . ASP A 1 66 ? -2.086 37.611 -14.515 1.00 43.75 ? ? ? ? ? ? 45 ASP A OD2 1
< ATOM 332 N N . LYS A 1 67 ? -4.115 35.446 -9.820 1.00 33.20 ? ? ? ? ? ? 46 LYS A N 1
< ATOM 333 C CA . LYS A 1 67 ? -5.109 35.504 -8.753 1.00 34.54 ? ? ? ? ? ? 46 LYS A CA 1
< ATOM 334 C C . LYS A 1 67 ? -4.597 35.559 -7.314 1.00 33.58 ? ? ? ? ? ? 46 LYS A C 1
< ATOM 335 O O . LYS A 1 67 ? -3.760 34.749 -6.901 1.00 33.86 ? ? ? ? ? ? 46 LYS A O 1
< ATOM 336 C CB . LYS A 1 67 ? -6.098 34.322 -8.901 1.00 34.85 ? ? ? ? ? ? 46 LYS A CB 1
< ATOM 337 N N . GLY A 1 68 ? -5.132 36.519 -6.566 1.00 31.88 ? ? ? ? ? ? 47 GLY A N 1
< ATOM 338 C CA . GLY A 1 68 ? -4.799 36.679 -5.165 1.00 32.45 ? ? ? ? ? ? 47 GLY A CA 1
< ATOM 339 C C . GLY A 1 68 ? -5.989 36.298 -4.289 1.00 33.10 ? ? ? ? ? ? 47 GLY A C 1
< ATOM 340 O O . GLY A 1 68 ? -7.141 36.439 -4.704 1.00 33.20 ? ? ? ? ? ? 47 GLY A O 1
< ATOM 341 N N . THR A 1 69 ? -5.713 35.815 -3.083 1.00 31.48 ? ? ? ? ? ? 48 THR A N 1
< ATOM 342 C CA . THR A 1 69 ? -6.755 35.419 -2.130 1.00 31.53 ? ? ? ? ? ? 48 THR A CA 1
< ATOM 343 C C . THR A 1 69 ? -6.583 36.188 -0.828 1.00 32.55 ? ? ? ? ? ? 48 THR A C 1
< ATOM 344 O O . THR A 1 69 ? -5.497 36.193 -0.243 1.00 31.14 ? ? ? ? ? ? 48 THR A O 1
< ATOM 345 C CB . THR A 1 69 ? -6.675 33.918 -1.796 1.00 31.29 ? ? ? ? ? ? 48 THR A CB 1
< ATOM 346 O OG1 . THR A 1 69 ? -6.882 33.160 -2.988 1.00 28.85 ? ? ? ? ? ? 48 THR A OG1 1
< ATOM 347 C CG2 . THR A 1 69 ? -7.740 33.533 -0.758 1.00 31.74 ? ? ? ? ? ? 48 THR A CG2 1
< ATOM 348 N N . LEU A 1 70 ? -7.648 36.841 -0.373 1.00 30.72 ? ? ? ? ? ? 49 LEU A N 1
< ATOM 349 C CA . LEU A 1 70 ? -7.575 37.584 0.868 1.00 29.54 ? ? ? ? ? ? 49 LEU A CA 1
< ATOM 350 C C . LEU A 1 70 ? -7.678 36.611 2.036 1.00 31.26 ? ? ? ? ? ? 49 LEU A C 1
< ATOM 351 O O . LEU A 1 70 ? -8.714 35.955 2.222 1.00 31.49 ? ? ? ? ? ? 49 LEU A O 1
< ATOM 352 C CB . LEU A 1 70 ? -8.698 38.628 0.946 1.00 29.22 ? ? ? ? ? ? 49 LEU A CB 1
< ATOM 353 C CG . LEU A 1 70 ? -8.740 39.431 2.248 1.00 31.09 ? ? ? ? ? ? 49 LEU A CG 1
< ATOM 354 C CD1 . LEU A 1 70 ? -7.373 40.086 2.479 1.00 29.01 ? ? ? ? ? ? 49 LEU A CD1 1
< ATOM 355 C CD2 . LEU A 1 70 ? -9.812 40.496 2.184 1.00 28.34 ? ? ? ? ? ? 49 LEU A CD2 1
< ATOM 356 N N . THR A 1 71 ? -6.603 36.503 2.819 1.00 29.28 ? ? ? ? ? ? 50 THR A N 1
< ATOM 357 C CA . THR A 1 71 ? -6.602 35.588 3.963 1.00 28.60 ? ? ? ? ? ? 50 THR A CA 1
< ATOM 358 C C . THR A 1 71 ? -7.186 36.269 5.191 1.00 28.11 ? ? ? ? ? ? 50 THR A C 1
< ATOM 359 O O . THR A 1 71 ? -7.360 37.483 5.214 1.00 28.61 ? ? ? ? ? ? 50 THR A O 1
< ATOM 360 C CB . THR A 1 71 ? -5.172 35.122 4.333 1.00 27.03 ? ? ? ? ? ? 50 THR A CB 1
< ATOM 361 O OG1 . THR A 1 71 ? -4.425 36.242 4.830 1.00 27.75 ? ? ? ? ? ? 50 THR A OG1 1
< ATOM 362 C CG2 . THR A 1 71 ? -4.471 34.520 3.118 1.00 25.37 ? ? ? ? ? ? 50 THR A CG2 1
< ATOM 363 N N . THR A 1 72 ? -7.462 35.481 6.222 1.00 30.03 ? ? ? ? ? ? 51 THR A N 1
< ATOM 364 C CA . THR A 1 72 ? -8.016 36.025 7.458 1.00 31.18 ? ? ? ? ? ? 51 THR A CA 1
< ATOM 365 C C . THR A 1 72 ? -7.028 36.917 8.215 1.00 32.82 ? ? ? ? ? ? 51 THR A C 1
< ATOM 366 O O . THR A 1 72 ? -7.427 37.630 9.133 1.00 32.01 ? ? ? ? ? ? 51 THR A O 1
< ATOM 367 C CB . THR A 1 72 ? -8.504 34.899 8.381 1.00 31.96 ? ? ? ? ? ? 51 THR A CB 1
< ATOM 368 O OG1 . THR A 1 72 ? -7.422 34.009 8.669 1.00 36.15 ? ? ? ? ? ? 51 THR A OG1 1
< ATOM 369 C CG2 . THR A 1 72 ? -9.599 34.104 7.695 1.00 30.66 ? ? ? ? ? ? 51 THR A CG2 1
< ATOM 370 N N . LEU A 1 73 ? -5.743 36.888 7.847 1.00 31.57 ? ? ? ? ? ? 52 LEU A N 1
< ATOM 371 C CA . LEU A 1 73 ? -4.774 37.762 8.520 1.00 31.58 ? ? ? ? ? ? 52 LEU A CA 1
< ATOM 372 C C . LEU A 1 73 ? -4.868 39.153 7.893 1.00 30.35 ? ? ? ? ? ? 52 LEU A C 1
< ATOM 373 O O . LEU A 1 73 ? -4.331 40.123 8.429 1.00 31.74 ? ? ? ? ? ? 52 LEU A O 1
< ATOM 374 C CB . LEU A 1 73 ? -3.340 37.216 8.386 1.00 33.11 ? ? ? ? ? ? 52 LEU A CB 1
< ATOM 375 C CG . LEU A 1 73 ? -3.074 35.922 9.161 1.00 33.68 ? ? ? ? ? ? 52 LEU A CG 1
< ATOM 376 C CD1 . LEU A 1 73 ? -1.701 35.375 8.818 1.00 35.10 ? ? ? ? ? ? 52 LEU A CD1 1
< ATOM 377 C CD2 . LEU A 1 73 ? -3.185 36.181 10.649 1.00 35.72 ? ? ? ? ? ? 52 LEU A CD2 1
< ATOM 378 N N . GLY A 1 74 ? -5.562 39.252 6.760 1.00 28.85 ? ? ? ? ? ? 53 GLY A N 1
< ATOM 379 C CA . GLY A 1 74 ? -5.725 40.537 6.106 1.00 26.78 ? ? ? ? ? ? 53 GLY A CA 1
< ATOM 380 C C . GLY A 1 74 ? -4.760 40.727 4.957 1.00 26.61 ? ? ? ? ? ? 53 GLY A C 1
< ATOM 381 O O . GLY A 1 74 ? -4.845 41.696 4.199 1.00 26.00 ? ? ? ? ? ? 53 GLY A O 1
< ATOM 382 N N . ALA A 1 75 ? -3.834 39.784 4.825 1.00 26.93 ? ? ? ? ? ? 54 ALA A N 1
< ATOM 383 C CA . ALA A 1 75 ? -2.841 39.836 3.757 1.00 26.61 ? ? ? ? ? ? 54 ALA A CA 1
< ATOM 384 C C . ALA A 1 75 ? -3.304 39.007 2.562 1.00 25.97 ? ? ? ? ? ? 54 ALA A C 1
< ATOM 385 O O . ALA A 1 75 ? -3.913 37.963 2.727 1.00 26.81 ? ? ? ? ? ? 54 ALA A O 1
< ATOM 386 C CB . ALA A 1 75 ? -1.520 39.284 4.274 1.00 25.56 ? ? ? ? ? ? 54 ALA A CB 1
< ATOM 387 N N . VAL A 1 76 ? -3.001 39.479 1.362 1.00 25.31 ? ? ? ? ? ? 55 VAL A N 1
< ATOM 388 C CA . VAL A 1 76 ? -3.327 38.753 0.148 1.00 26.33 ? ? ? ? ? ? 55 VAL A CA 1
< ATOM 389 C C . VAL A 1 76 ? -2.257 37.657 -0.052 1.00 28.31 ? ? ? ? ? ? 55 VAL A C 1
< ATOM 390 O O . VAL A 1 76 ? -1.075 37.869 0.239 1.00 27.56 ? ? ? ? ? ? 55 VAL A O 1
< ATOM 391 C CB . VAL A 1 76 ? -3.293 39.700 -1.066 1.00 28.26 ? ? ? ? ? ? 55 VAL A CB 1
< ATOM 392 C CG1 . VAL A 1 76 ? -3.312 38.911 -2.367 1.00 29.14 ? ? ? ? ? ? 55 VAL A CG1 1
< ATOM 393 C CG2 . VAL A 1 76 ? -4.470 40.654 -1.002 1.00 28.39 ? ? ? ? ? ? 55 VAL A CG2 1
< ATOM 394 N N . ALA A 1 77 ? -2.675 36.501 -0.551 1.00 26.27 ? ? ? ? ? ? 56 ALA A N 1
< ATOM 395 C CA . ALA A 1 77 ? -1.759 35.394 -0.819 1.00 25.69 ? ? ? ? ? ? 56 ALA A CA 1
< ATOM 396 C C . ALA A 1 77 ? -1.820 35.035 -2.307 1.00 28.85 ? ? ? ? ? ? 56 ALA A C 1
< ATOM 397 O O . ALA A 1 77 ? -2.901 35.086 -2.918 1.00 27.75 ? ? ? ? ? ? 56 ALA A O 1
< ATOM 398 C CB . ALA A 1 77 ? -2.157 34.178 0.017 1.00 24.92 ? ? ? ? ? ? 56 ALA A CB 1
< ATOM 399 N N . VAL A 1 78 ? -0.669 34.700 -2.900 1.00 26.38 ? ? ? ? ? ? 57 VAL A N 1
< ATOM 400 C CA . VAL A 1 78 ? -0.623 34.292 -4.304 1.00 25.60 ? ? ? ? ? ? 57 VAL A CA 1
< ATOM 401 C C . VAL A 1 78 ? 0.250 33.033 -4.423 1.00 28.63 ? ? ? ? ? ? 57 VAL A C 1
< ATOM 402 O O . VAL A 1 78 ? 1.006 32.713 -3.499 1.00 26.83 ? ? ? ? ? ? 57 VAL A O 1
< ATOM 403 C CB . VAL A 1 78 ? -0.032 35.409 -5.223 1.00 26.29 ? ? ? ? ? ? 57 VAL A CB 1
< ATOM 404 C CG1 . VAL A 1 78 ? -0.839 36.694 -5.063 1.00 25.99 ? ? ? ? ? ? 57 VAL A CG1 1
< ATOM 405 C CG2 . VAL A 1 78 ? 1.455 35.650 -4.886 1.00 25.70 ? ? ? ? ? ? 57 VAL A CG2 1
< ATOM 406 N N . ASP A 1 79 ? 0.122 32.307 -5.534 1.00 29.35 ? ? ? ? ? ? 58 ASP A N 1
< ATOM 407 C CA . ASP A 1 79 ? 0.942 31.117 -5.776 1.00 33.33 ? ? ? ? ? ? 58 ASP A CA 1
< ATOM 408 C C . ASP A 1 79 ? 1.834 31.454 -6.959 1.00 34.24 ? ? ? ? ? ? 58 ASP A C 1
< ATOM 409 O O . ASP A 1 79 ? 1.454 32.259 -7.811 1.00 33.39 ? ? ? ? ? ? 58 ASP A O 1
< ATOM 410 C CB . ASP A 1 79 ? 0.091 29.889 -6.107 1.00 35.66 ? ? ? ? ? ? 58 ASP A CB 1
< ATOM 411 C CG . ASP A 1 79 ? -0.716 29.400 -4.915 1.00 39.42 ? ? ? ? ? ? 58 ASP A CG 1
< ATOM 412 O OD1 . ASP A 1 79 ? -0.249 29.553 -3.762 1.00 37.59 ? ? ? ? ? ? 58 ASP A OD1 1
< ATOM 413 O OD2 . ASP A 1 79 ? -1.814 28.844 -5.138 1.00 41.91 ? ? ? ? ? ? 58 ASP A OD2 1
< ATOM 414 N N . THR A 1 80 ? 3.013 30.846 -7.022 1.00 35.55 ? ? ? ? ? ? 59 THR A N 1
< ATOM 415 C CA . THR A 1 80 ? 3.948 31.169 -8.093 1.00 37.55 ? ? ? ? ? ? 59 THR A CA 1
< ATOM 416 C C . THR A 1 80 ? 4.111 30.127 -9.187 1.00 40.37 ? ? ? ? ? ? 59 THR A C 1
< ATOM 417 O O . THR A 1 80 ? 4.934 30.300 -10.089 1.00 42.92 ? ? ? ? ? ? 59 THR A O 1
< ATOM 418 C CB . THR A 1 80 ? 5.347 31.484 -7.525 1.00 36.00 ? ? ? ? ? ? 59 THR A CB 1
< ATOM 419 O OG1 . THR A 1 80 ? 5.821 30.363 -6.774 1.00 32.81 ? ? ? ? ? ? 59 THR A OG1 1
< ATOM 420 C CG2 . THR A 1 80 ? 5.289 32.687 -6.622 1.00 34.29 ? ? ? ? ? ? 59 THR A CG2 1
< ATOM 421 N N . GLY A 1 81 ? 3.350 29.045 -9.114 1.00 41.82 ? ? ? ? ? ? 60 GLY A N 1
< ATOM 422 C CA . GLY A 1 81 ? 3.448 28.033 -10.151 1.00 43.51 ? ? ? ? ? ? 60 GLY A CA 1
< ATOM 423 C C . GLY A 1 81 ? 4.502 26.972 -9.912 1.00 44.17 ? ? ? ? ? ? 60 GLY A C 1
< ATOM 424 O O . GLY A 1 81 ? 4.784 26.608 -8.771 1.00 43.15 ? ? ? ? ? ? 60 GLY A O 1
< ATOM 425 N N . ILE A 1 82 ? 5.079 26.474 -11.002 1.00 44.91 ? ? ? ? ? ? 61 ILE A N 1
< ATOM 426 C CA . ILE A 1 82 ? 6.096 25.428 -10.937 1.00 46.51 ? ? ? ? ? ? 61 ILE A CA 1
< ATOM 427 C C . ILE A 1 82 ? 7.379 25.885 -10.251 1.00 44.41 ? ? ? ? ? ? 61 ILE A C 1
< ATOM 428 O O . ILE A 1 82 ? 8.072 25.093 -9.614 1.00 44.63 ? ? ? ? ? ? 61 ILE A O 1
< ATOM 429 C CB . ILE A 1 82 ? 6.425 24.909 -12.349 1.00 48.25 ? ? ? ? ? ? 61 ILE A CB 1
< ATOM 430 C CG1 . ILE A 1 82 ? 5.154 24.326 -12.973 1.00 51.52 ? ? ? ? ? ? 61 ILE A CG1 1
< ATOM 431 C CG2 . ILE A 1 82 ? 7.522 23.858 -12.281 1.00 49.76 ? ? ? ? ? ? 61 ILE A CG2 1
< ATOM 432 C CD1 . ILE A 1 82 ? 5.301 23.934 -14.432 1.00 54.09 ? ? ? ? ? ? 61 ILE A CD1 1
< ATOM 433 N N . PHE A 1 83 ? 7.691 27.168 -10.375 1.00 42.84 ? ? ? ? ? ? 62 PHE A N 1
< ATOM 434 C CA . PHE A 1 83 ? 8.888 27.711 -9.751 1.00 39.60 ? ? ? ? ? ? 62 PHE A CA 1
< ATOM 435 C C . PHE A 1 83 ? 8.566 28.289 -8.385 1.00 37.63 ? ? ? ? ? ? 62 PHE A C 1
< ATOM 436 O O . PHE A 1 83 ? 7.923 29.319 -8.290 1.00 35.92 ? ? ? ? ? ? 62 PHE A O 1
< ATOM 437 C CB . PHE A 1 83 ? 9.486 28.792 -10.646 1.00 41.76 ? ? ? ? ? ? 62 PHE A CB 1
< ATOM 438 C CG . PHE A 1 83 ? 10.235 28.245 -11.828 1.00 43.75 ? ? ? ? ? ? 62 PHE A CG 1
< ATOM 439 C CD1 . PHE A 1 83 ? 11.481 27.637 -11.656 1.00 44.46 ? ? ? ? ? ? 62 PHE A CD1 1
< ATOM 440 C CD2 . PHE A 1 83 ? 9.700 28.334 -13.107 1.00 44.17 ? ? ? ? ? ? 62 PHE A CD2 1
< ATOM 441 C CE1 . PHE A 1 83 ? 12.182 27.128 -12.746 1.00 46.09 ? ? ? ? ? ? 62 PHE A CE1 1
< ATOM 442 C CE2 . PHE A 1 83 ? 10.387 27.831 -14.198 1.00 46.01 ? ? ? ? ? ? 62 PHE A CE2 1
< ATOM 443 C CZ . PHE A 1 83 ? 11.632 27.225 -14.021 1.00 47.02 ? ? ? ? ? ? 62 PHE A CZ 1
< ATOM 444 N N . THR A 1 84 ? 9.019 27.620 -7.332 1.00 35.17 ? ? ? ? ? ? 63 THR A N 1
< ATOM 445 C CA . THR A 1 84 ? 8.778 28.075 -5.968 1.00 35.72 ? ? ? ? ? ? 63 THR A CA 1
< ATOM 446 C C . THR A 1 84 ? 10.093 28.414 -5.270 1.00 35.47 ? ? ? ? ? ? 63 THR A C 1
< ATOM 447 O O . THR A 1 84 ? 10.175 28.442 -4.039 1.00 35.31 ? ? ? ? ? ? 63 THR A O 1
< ATOM 448 C CB . THR A 1 84 ? 8.026 27.007 -5.157 1.00 36.12 ? ? ? ? ? ? 63 THR A CB 1
< ATOM 449 O OG1 . THR A 1 84 ? 8.785 25.790 -5.134 1.00 36.29 ? ? ? ? ? ? 63 THR A OG1 1
< ATOM 450 C CG2 . THR A 1 84 ? 6.660 26.734 -5.793 1.00 38.39 ? ? ? ? ? ? 63 THR A CG2 1
< ATOM 451 N N . GLY A 1 85 ? 11.118 28.663 -6.082 1.00 33.73 ? ? ? ? ? ? 64 GLY A N 1
< ATOM 452 C CA . GLY A 1 85 ? 12.434 29.021 -5.582 1.00 33.60 ? ? ? ? ? ? 64 GLY A CA 1
< ATOM 453 C C . GLY A 1 85 ? 13.221 29.561 -6.764 1.00 32.55 ? ? ? ? ? ? 64 GLY A C 1
< ATOM 454 O O . GLY A 1 85 ? 12.706 29.568 -7.889 1.00 30.68 ? ? ? ? ? ? 64 GLY A O 1
< ATOM 455 N N . ARG A 1 86 ? 14.451 30.020 -6.533 1.00 30.71 ? ? ? ? ? ? 65 ARG A N 1
< ATOM 456 C CA . ARG A 1 86 ? 15.282 30.541 -7.621 1.00 29.70 ? ? ? ? ? ? 65 ARG A CA 1
< ATOM 457 C C . ARG A 1 86 ? 15.670 29.429 -8.587 1.00 29.38 ? ? ? ? ? ? 65 ARG A C 1
< ATOM 458 O O . ARG A 1 86 ? 15.650 28.255 -8.226 1.00 27.52 ? ? ? ? ? ? 65 ARG A O 1
< ATOM 459 C CB . ARG A 1 86 ? 16.575 31.170 -7.072 1.00 30.06 ? ? ? ? ? ? 65 ARG A CB 1
< ATOM 460 C CG . ARG A 1 86 ? 16.410 32.574 -6.535 1.00 33.58 ? ? ? ? ? ? 65 ARG A CG 1
< ATOM 461 C CD . ARG A 1 86 ? 17.733 33.130 -5.993 1.00 34.16 ? ? ? ? ? ? 65 ARG A CD 1
< ATOM 462 N NE . ARG A 1 86 ? 18.207 32.339 -4.865 1.00 36.29 ? ? ? ? ? ? 65 ARG A NE 1
< ATOM 463 C CZ . ARG A 1 86 ? 19.161 31.411 -4.933 1.00 33.64 ? ? ? ? ? ? 65 ARG A CZ 1
< ATOM 464 N NH1 . ARG A 1 86 ? 19.776 31.147 -6.079 1.00 35.03 ? ? ? ? ? ? 65 ARG A NH1 1
< ATOM 465 N NH2 . ARG A 1 86 ? 19.478 30.721 -3.851 1.00 34.92 ? ? ? ? ? ? 65 ARG A NH2 1
< ATOM 466 N N . SER A 1 87 ? 16.032 29.806 -9.808 1.00 29.75 ? ? ? ? ? ? 66 SER A N 1
< ATOM 467 C CA . SER A 1 87 ? 16.453 28.822 -10.803 1.00 30.88 ? ? ? ? ? ? 66 SER A CA 1
< ATOM 468 C C . SER A 1 87 ? 17.849 29.238 -11.266 1.00 29.31 ? ? ? ? ? ? 66 SER A C 1
< ATOM 469 O O . SER A 1 87 ? 18.015 29.861 -12.318 1.00 28.13 ? ? ? ? ? ? 66 SER A O 1
< ATOM 470 C CB . SER A 1 87 ? 15.491 28.798 -11.991 1.00 33.39 ? ? ? ? ? ? 66 SER A CB 1
< ATOM 471 O OG . SER A 1 87 ? 15.816 27.715 -12.855 1.00 38.23 ? ? ? ? ? ? 66 SER A OG 1
< ATOM 472 N N . PRO A 1 88 ? 18.871 28.918 -10.461 1.00 29.34 ? ? ? ? ? ? 67 PRO A N 1
< ATOM 473 C CA . PRO A 1 88 ? 20.248 29.280 -10.816 1.00 30.57 ? ? ? ? ? ? 67 PRO A CA 1
< ATOM 474 C C . PRO A 1 88 ? 20.752 28.691 -12.150 1.00 32.43 ? ? ? ? ? ? 67 PRO A C 1
< ATOM 475 O O . PRO A 1 88 ? 21.581 29.298 -12.837 1.00 31.71 ? ? ? ? ? ? 67 PRO A O 1
< ATOM 476 C CB . PRO A 1 88 ? 21.056 28.810 -9.596 1.00 30.89 ? ? ? ? ? ? 67 PRO A CB 1
< ATOM 477 C CG . PRO A 1 88 ? 20.209 27.688 -9.012 1.00 31.70 ? ? ? ? ? ? 67 PRO A CG 1
< ATOM 478 C CD . PRO A 1 88 ? 18.807 28.199 -9.172 1.00 29.43 ? ? ? ? ? ? 67 PRO A CD 1
< ATOM 479 N N . LYS A 1 89 ? 20.240 27.526 -12.529 1.00 33.56 ? ? ? ? ? ? 68 LYS A N 1
< ATOM 480 C CA . LYS A 1 89 ? 20.677 26.905 -13.772 1.00 34.66 ? ? ? ? ? ? 68 LYS A CA 1
< ATOM 481 C C . LYS A 1 89 ? 20.208 27.691 -14.979 1.00 34.60 ? ? ? ? ? ? 68 LYS A C 1
< ATOM 482 O O . LYS A 1 89 ? 20.717 27.506 -16.088 1.00 33.93 ? ? ? ? ? ? 68 LYS A O 1
< ATOM 483 C CB . LYS A 1 89 ? 20.163 25.468 -13.865 1.00 37.85 ? ? ? ? ? ? 68 LYS A CB 1
< ATOM 484 C CG . LYS A 1 89 ? 20.709 24.559 -12.781 1.00 41.80 ? ? ? ? ? ? 68 LYS A CG 1
< ATOM 485 C CD . LYS A 1 89 ? 20.361 23.106 -13.056 1.00 47.66 ? ? ? ? ? ? 68 LYS A CD 1
< ATOM 486 C CE . LYS A 1 89 ? 21.033 22.179 -12.040 1.00 48.84 ? ? ? ? ? ? 68 LYS A CE 1
< ATOM 487 N NZ . LYS A 1 89 ? 20.982 20.736 -12.459 1.00 52.93 ? ? ? ? ? ? 68 LYS A NZ 1
< ATOM 488 N N . ASP A 1 90 ? 19.250 28.581 -14.762 1.00 30.91 ? ? ? ? ? ? 69 ASP A N 1
< ATOM 489 C CA . ASP A 1 90 ? 18.699 29.390 -15.848 1.00 31.85 ? ? ? ? ? ? 69 ASP A CA 1
< ATOM 490 C C . ASP A 1 90 ? 19.189 30.835 -15.796 1.00 29.86 ? ? ? ? ? ? 69 ASP A C 1
< ATOM 491 O O . ASP A 1 90 ? 18.642 31.706 -16.476 1.00 30.78 ? ? ? ? ? ? 69 ASP A O 1
< ATOM 492 C CB . ASP A 1 90 ? 17.158 29.369 -15.798 1.00 31.31 ? ? ? ? ? ? 69 ASP A CB 1
< ATOM 493 C CG . ASP A 1 90 ? 16.568 27.993 -16.121 1.00 35.94 ? ? ? ? ? ? 69 ASP A CG 1
< ATOM 494 O OD1 . ASP A 1 90 ? 17.018 27.378 -17.117 1.00 35.17 ? ? ? ? ? ? 69 ASP A OD1 1
< ATOM 495 O OD2 . ASP A 1 90 ? 15.647 27.530 -15.392 1.00 34.83 ? ? ? ? ? ? 69 ASP A OD2 1
< ATOM 496 N N . LYS A 1 91 ? 20.214 31.084 -14.983 1.00 30.58 ? ? ? ? ? ? 70 LYS A N 1
< ATOM 497 C CA . LYS A 1 91 ? 20.775 32.427 -14.827 1.00 30.27 ? ? ? ? ? ? 70 LYS A CA 1
< ATOM 498 C C . LYS A 1 91 ? 21.948 32.662 -15.767 1.00 30.24 ? ? ? ? ? ? 70 LYS A C 1
< ATOM 499 O O . LYS A 1 91 ? 22.851 31.832 -15.840 1.00 30.39 ? ? ? ? ? ? 70 LYS A O 1
< ATOM 500 C CB . LYS A 1 91 ? 21.248 32.625 -13.386 1.00 31.19 ? ? ? ? ? ? 70 LYS A CB 1
< ATOM 501 C CG . LYS A 1 91 ? 21.982 33.944 -13.156 1.00 30.84 ? ? ? ? ? ? 70 LYS A CG 1
< ATOM 502 C CD . LYS A 1 91 ? 22.323 34.094 -11.669 1.00 32.95 ? ? ? ? ? ? 70 LYS A CD 1
< ATOM 503 C CE . LYS A 1 91 ? 23.185 35.310 -11.378 1.00 32.34 ? ? ? ? ? ? 70 LYS A CE 1
< ATOM 504 N NZ . LYS A 1 91 ? 23.442 35.411 -9.908 1.00 32.23 ? ? ? ? ? ? 70 LYS A NZ 1
< ATOM 505 N N . TYR A 1 92 ? 21.940 33.795 -16.466 1.00 30.76 ? ? ? ? ? ? 71 TYR A N 1
< ATOM 506 C CA . TYR A 1 92 ? 23.011 34.124 -17.412 1.00 31.18 ? ? ? ? ? ? 71 TYR A CA 1
< ATOM 507 C C . TYR A 1 92 ? 23.358 35.602 -17.368 1.00 31.49 ? ? ? ? ? ? 71 TYR A C 1
< ATOM 508 O O . TYR A 1 92 ? 22.510 36.438 -17.056 1.00 32.02 ? ? ? ? ? ? 71 TYR A O 1
< ATOM 509 C CB . TYR A 1 92 ? 22.585 33.793 -18.858 1.00 32.00 ? ? ? ? ? ? 71 TYR A CB 1
< ATOM 510 C CG . TYR A 1 92 ? 22.308 32.334 -19.128 1.00 31.35 ? ? ? ? ? ? 71 TYR A CG 1
< ATOM 511 C CD1 . TYR A 1 92 ? 23.335 31.462 -19.482 1.00 34.10 ? ? ? ? ? ? 71 TYR A CD1 1
< ATOM 512 C CD2 . TYR A 1 92 ? 21.022 31.816 -18.991 1.00 31.87 ? ? ? ? ? ? 71 TYR A CD2 1
< ATOM 513 C CE1 . TYR A 1 92 ? 23.085 30.103 -19.687 1.00 34.68 ? ? ? ? ? ? 71 TYR A CE1 1
< ATOM 514 C CE2 . TYR A 1 92 ? 20.759 30.463 -19.190 1.00 31.60 ? ? ? ? ? ? 71 TYR A CE2 1
< ATOM 515 C CZ . TYR A 1 92 ? 21.792 29.614 -19.535 1.00 33.99 ? ? ? ? ? ? 71 TYR A CZ 1
< ATOM 516 O OH . TYR A 1 92 ? 21.538 28.270 -19.712 1.00 34.24 ? ? ? ? ? ? 71 TYR A OH 1
< ATOM 517 N N . ILE A 1 93 ? 24.609 35.912 -17.700 1.00 29.99 ? ? ? ? ? ? 72 ILE A N 1
< ATOM 518 C CA . ILE A 1 93 ? 25.077 37.284 -17.774 1.00 31.37 ? ? ? ? ? ? 72 ILE A CA 1
< ATOM 519 C C . ILE A 1 93 ? 25.722 37.444 -19.159 1.00 33.04 ? ? ? ? ? ? 72 ILE A C 1
< ATOM 520 O O . ILE A 1 93 ? 26.598 36.657 -19.548 1.00 32.38 ? ? ? ? ? ? 72 ILE A O 1
< ATOM 521 C CB . ILE A 1 93 ? 26.116 37.603 -16.676 1.00 29.54 ? ? ? ? ? ? 72 ILE A CB 1
< ATOM 522 C CG1 . ILE A 1 93 ? 25.465 37.447 -15.291 1.00 31.42 ? ? ? ? ? ? 72 ILE A CG1 1
< ATOM 523 C CG2 . ILE A 1 93 ? 26.666 39.016 -16.876 1.00 26.66 ? ? ? ? ? ? 72 ILE A CG2 1
< ATOM 524 C CD1 . ILE A 1 93 ? 26.442 37.590 -14.115 1.00 27.11 ? ? ? ? ? ? 72 ILE A CD1 1
< ATOM 525 N N . VAL A 1 94 ? 25.271 38.445 -19.908 1.00 33.91 ? ? ? ? ? ? 73 VAL A N 1
< ATOM 526 C CA . VAL A 1 94 ? 25.793 38.680 -21.247 1.00 36.07 ? ? ? ? ? ? 73 VAL A CA 1
< ATOM 527 C C . VAL A 1 94 ? 27.283 38.977 -21.222 1.00 37.62 ? ? ? ? ? ? 73 VAL A C 1
< ATOM 528 O O . VAL A 1 94 ? 27.749 39.818 -20.458 1.00 36.72 ? ? ? ? ? ? 73 VAL A O 1
< ATOM 529 C CB . VAL A 1 94 ? 25.056 39.847 -21.939 1.00 35.97 ? ? ? ? ? ? 73 VAL A CB 1
< ATOM 530 C CG1 . VAL A 1 94 ? 25.614 40.053 -23.343 1.00 35.73 ? ? ? ? ? ? 73 VAL A CG1 1
< ATOM 531 C CG2 . VAL A 1 94 ? 23.565 39.542 -22.017 1.00 36.28 ? ? ? ? ? ? 73 VAL A CG2 1
< ATOM 532 N N . CYS A 1 95 ? 28.031 38.257 -22.051 1.00 39.38 ? ? ? ? ? ? 74 CYS A N 1
< ATOM 533 C CA . CYS A 1 95 ? 29.467 38.459 -22.141 1.00 41.44 ? ? ? ? ? ? 74 CYS A CA 1
< ATOM 534 C C . CYS A 1 95 ? 29.694 39.478 -23.240 1.00 42.42 ? ? ? ? ? ? 74 CYS A C 1
< ATOM 535 O O . CYS A 1 95 ? 29.301 39.255 -24.381 1.00 42.93 ? ? ? ? ? ? 74 CYS A O 1
< ATOM 536 C CB . CYS A 1 95 ? 30.178 37.144 -22.488 1.00 43.44 ? ? ? ? ? ? 74 CYS A CB 1
< ATOM 537 S SG . CYS A 1 95 ? 32.004 37.243 -22.516 1.00 47.78 ? ? ? ? ? ? 74 CYS A SG 1
< ATOM 538 N N . ASP A 1 96 ? 30.284 40.612 -22.888 1.00 42.79 ? ? ? ? ? ? 75 ASP A N 1
< ATOM 539 C CA . ASP A 1 96 ? 30.587 41.661 -23.857 1.00 43.79 ? ? ? ? ? ? 75 ASP A CA 1
< ATOM 540 C C . ASP A 1 96 ? 31.855 42.388 -23.428 1.00 44.76 ? ? ? ? ? ? 75 ASP A C 1
< ATOM 541 O O . ASP A 1 96 ? 32.563 41.934 -22.529 1.00 43.38 ? ? ? ? ? ? 75 ASP A O 1
< ATOM 542 C CB . ASP A 1 96 ? 29.421 42.660 -24.009 1.00 43.36 ? ? ? ? ? ? 75 ASP A CB 1
< ATOM 543 C CG . ASP A 1 96 ? 28.974 43.275 -22.685 1.00 44.83 ? ? ? ? ? ? 75 ASP A CG 1
< ATOM 544 O OD1 . ASP A 1 96 ? 29.836 43.596 -21.835 1.00 42.72 ? ? ? ? ? ? 75 ASP A OD1 1
< ATOM 545 O OD2 . ASP A 1 96 ? 27.746 43.455 -22.503 1.00 43.33 ? ? ? ? ? ? 75 ASP A OD2 1
< ATOM 546 N N . GLU A 1 97 ? 32.145 43.512 -24.069 1.00 45.36 ? ? ? ? ? ? 76 GLU A N 1
< ATOM 547 C CA . GLU A 1 97 ? 33.344 44.272 -23.750 1.00 47.31 ? ? ? ? ? ? 76 GLU A CA 1
< ATOM 548 C C . GLU A 1 97 ? 33.383 44.765 -22.309 1.00 47.41 ? ? ? ? ? ? 76 GLU A C 1
< ATOM 549 O O . GLU A 1 97 ? 34.455 44.912 -21.726 1.00 47.92 ? ? ? ? ? ? 76 GLU A O 1
< ATOM 550 C CB . GLU A 1 97 ? 33.477 45.449 -24.713 1.00 49.33 ? ? ? ? ? ? 76 GLU A CB 1
< ATOM 551 C CG . GLU A 1 97 ? 33.556 45.008 -26.167 1.00 55.17 ? ? ? ? ? ? 76 GLU A CG 1
< ATOM 552 C CD . GLU A 1 97 ? 34.745 44.089 -26.437 1.00 57.89 ? ? ? ? ? ? 76 GLU A CD 1
< ATOM 553 O OE1 . GLU A 1 97 ? 35.898 44.563 -26.294 1.00 60.19 ? ? ? ? ? ? 76 GLU A OE1 1
< ATOM 554 O OE2 . GLU A 1 97 ? 34.527 42.899 -26.790 1.00 58.79 ? ? ? ? ? ? 76 GLU A OE2 1
< ATOM 555 N N . THR A 1 98 ? 32.218 45.017 -21.730 1.00 46.59 ? ? ? ? ? ? 77 THR A N 1
< ATOM 556 C CA . THR A 1 98 ? 32.161 45.484 -20.350 1.00 45.40 ? ? ? ? ? ? 77 THR A CA 1
< ATOM 557 C C . THR A 1 98 ? 32.425 44.346 -19.359 1.00 43.02 ? ? ? ? ? ? 77 THR A C 1
< ATOM 558 O O . THR A 1 98 ? 33.176 44.504 -18.396 1.00 44.65 ? ? ? ? ? ? 77 THR A O 1
< ATOM 559 C CB . THR A 1 98 ? 30.766 46.086 -20.021 1.00 46.53 ? ? ? ? ? ? 77 THR A CB 1
< ATOM 560 O OG1 . THR A 1 98 ? 30.531 47.242 -20.837 1.00 47.48 ? ? ? ? ? ? 77 THR A OG1 1
< ATOM 561 C CG2 . THR A 1 98 ? 30.679 46.476 -18.538 1.00 46.63 ? ? ? ? ? ? 77 THR A CG2 1
< ATOM 562 N N . THR A 1 99 ? 31.828 43.190 -19.615 1.00 40.04 ? ? ? ? ? ? 78 THR A N 1
< ATOM 563 C CA . THR A 1 99 ? 31.933 42.062 -18.698 1.00 36.51 ? ? ? ? ? ? 78 THR A CA 1
< ATOM 564 C C . THR A 1 99 ? 32.969 40.973 -18.926 1.00 37.54 ? ? ? ? ? ? 78 THR A C 1
< ATOM 565 O O . THR A 1 99 ? 33.236 40.181 -18.014 1.00 34.62 ? ? ? ? ? ? 78 THR A O 1
< ATOM 566 C CB . THR A 1 99 ? 30.572 41.367 -18.582 1.00 36.06 ? ? ? ? ? ? 78 THR A CB 1
< ATOM 567 O OG1 . THR A 1 99 ? 30.236 40.754 -19.836 1.00 33.42 ? ? ? ? ? ? 78 THR A OG1 1
< ATOM 568 C CG2 . THR A 1 99 ? 29.495 42.384 -18.222 1.00 32.55 ? ? ? ? ? ? 78 THR A CG2 1
< ATOM 569 N N . LYS A 1 100 ? 33.557 40.922 -20.119 1.00 36.80 ? ? ? ? ? ? 79 LYS A N 1
< ATOM 570 C CA . LYS A 1 100 ? 34.526 39.874 -20.434 1.00 37.24 ? ? ? ? ? ? 79 LYS A CA 1
< ATOM 571 C C . LYS A 1 100 ? 35.609 39.707 -19.362 1.00 34.66 ? ? ? ? ? ? 79 LYS A C 1
< ATOM 572 O O . LYS A 1 100 ? 35.852 38.590 -18.887 1.00 36.76 ? ? ? ? ? ? 79 LYS A O 1
< ATOM 573 C CB . LYS A 1 100 ? 35.178 40.148 -21.801 1.00 39.23 ? ? ? ? ? ? 79 LYS A CB 1
< ATOM 574 C CG . LYS A 1 100 ? 36.117 39.042 -22.292 1.00 43.38 ? ? ? ? ? ? 79 LYS A CG 1
< ATOM 575 C CD . LYS A 1 100 ? 35.766 38.629 -23.737 1.00 47.69 ? ? ? ? ? ? 79 LYS A CD 1
< ATOM 576 C CE . LYS A 1 100 ? 36.795 37.666 -24.350 1.00 49.93 ? ? ? ? ? ? 79 LYS A CE 1
< ATOM 577 N NZ . LYS A 1 100 ? 38.166 38.265 -24.531 1.00 51.93 ? ? ? ? ? ? 79 LYS A NZ 1
< ATOM 578 N N . ASP A 1 101 ? 36.245 40.807 -18.980 1.00 34.90 ? ? ? ? ? ? 80 ASP A N 1
< ATOM 579 C CA . ASP A 1 101 ? 37.309 40.768 -17.973 1.00 36.10 ? ? ? ? ? ? 80 ASP A CA 1
< ATOM 580 C C . ASP A 1 101 ? 36.937 41.269 -16.585 1.00 35.68 ? ? ? ? ? ? 80 ASP A C 1
< ATOM 581 O O . ASP A 1 101 ? 37.827 41.454 -15.746 1.00 34.32 ? ? ? ? ? ? 80 ASP A O 1
< ATOM 582 C CB . ASP A 1 101 ? 38.520 41.581 -18.431 1.00 39.77 ? ? ? ? ? ? 80 ASP A CB 1
< ATOM 583 C CG . ASP A 1 101 ? 39.084 41.097 -19.735 1.00 42.33 ? ? ? ? ? ? 80 ASP A CG 1
< ATOM 584 O OD1 . ASP A 1 101 ? 39.365 39.883 -19.841 1.00 44.38 ? ? ? ? ? ? 80 ASP A OD1 1
< ATOM 585 O OD2 . ASP A 1 101 ? 39.246 41.936 -20.649 1.00 45.69 ? ? ? ? ? ? 80 ASP A OD2 1
< ATOM 586 N N . THR A 1 102 ? 35.653 41.495 -16.320 1.00 32.28 ? ? ? ? ? ? 81 THR A N 1
< ATOM 587 C CA . THR A 1 102 ? 35.276 41.983 -14.995 1.00 31.91 ? ? ? ? ? ? 81 THR A CA 1
< ATOM 588 C C . THR A 1 102 ? 34.414 41.013 -14.189 1.00 30.90 ? ? ? ? ? ? 81 THR A C 1
< ATOM 589 O O . THR A 1 102 ? 34.526 40.960 -12.963 1.00 31.43 ? ? ? ? ? ? 81 THR A O 1
< ATOM 590 C CB . THR A 1 102 ? 34.567 43.316 -15.100 1.00 31.86 ? ? ? ? ? ? 81 THR A CB 1
< ATOM 591 O OG1 . THR A 1 102 ? 33.369 43.162 -15.873 1.00 29.36 ? ? ? ? ? ? 81 THR A OG1 1
< ATOM 592 C CG2 . THR A 1 102 ? 35.488 44.334 -15.770 1.00 32.95 ? ? ? ? ? ? 81 THR A CG2 1
< ATOM 593 N N . VAL A 1 103 ? 33.583 40.231 -14.877 1.00 29.26 ? ? ? ? ? ? 82 VAL A N 1
< ATOM 594 C CA . VAL A 1 103 ? 32.707 39.258 -14.214 1.00 29.71 ? ? ? ? ? ? 82 VAL A CA 1
< ATOM 595 C C . VAL A 1 103 ? 33.444 37.982 -13.845 1.00 30.90 ? ? ? ? ? ? 82 VAL A C 1
< ATOM 596 O O . VAL A 1 103 ? 34.341 37.545 -14.568 1.00 31.83 ? ? ? ? ? ? 82 VAL A O 1
< ATOM 597 C CB . VAL A 1 103 ? 31.504 38.898 -15.116 1.00 28.12 ? ? ? ? ? ? 82 VAL A CB 1
< ATOM 598 C CG1 . VAL A 1 103 ? 30.737 37.701 -14.556 1.00 27.79 ? ? ? ? ? ? 82 VAL A CG1 1
< ATOM 599 C CG2 . VAL A 1 103 ? 30.578 40.091 -15.213 1.00 28.52 ? ? ? ? ? ? 82 VAL A CG2 1
< ATOM 600 N N . TRP A 1 104 ? 33.072 37.392 -12.711 1.00 30.74 ? ? ? ? ? ? 83 TRP A N 1
< ATOM 601 C CA . TRP A 1 104 ? 33.686 36.155 -12.246 1.00 31.20 ? ? ? ? ? ? 83 TRP A CA 1
< ATOM 602 C C . TRP A 1 104 ? 32.928 35.010 -12.910 1.00 31.76 ? ? ? ? ? ? 83 TRP A C 1
< ATOM 603 O O . TRP A 1 104 ? 32.003 34.438 -12.333 1.00 30.69 ? ? ? ? ? ? 83 TRP A O 1
< ATOM 604 C CB . TRP A 1 104 ? 33.588 36.063 -10.713 1.00 30.47 ? ? ? ? ? ? 83 TRP A CB 1
< ATOM 605 C CG . TRP A 1 104 ? 34.119 34.768 -10.128 1.00 28.95 ? ? ? ? ? ? 83 TRP A CG 1
< ATOM 606 C CD1 . TRP A 1 104 ? 35.293 34.123 -10.459 1.00 27.95 ? ? ? ? ? ? 83 TRP A CD1 1
< ATOM 607 C CD2 . TRP A 1 104 ? 33.506 33.981 -9.101 1.00 27.27 ? ? ? ? ? ? 83 TRP A CD2 1
< ATOM 608 N NE1 . TRP A 1 104 ? 35.431 32.986 -9.703 1.00 26.34 ? ? ? ? ? ? 83 TRP A NE1 1
< ATOM 609 C CE2 . TRP A 1 104 ? 34.350 32.870 -8.860 1.00 26.72 ? ? ? ? ? ? 83 TRP A CE2 1
< ATOM 610 C CE3 . TRP A 1 104 ? 32.319 34.102 -8.357 1.00 28.52 ? ? ? ? ? ? 83 TRP A CE3 1
< ATOM 611 C CZ2 . TRP A 1 104 ? 34.051 31.886 -7.904 1.00 27.70 ? ? ? ? ? ? 83 TRP A CZ2 1
< ATOM 612 C CZ3 . TRP A 1 104 ? 32.018 33.117 -7.402 1.00 28.32 ? ? ? ? ? ? 83 TRP A CZ3 1
< ATOM 613 C CH2 . TRP A 1 104 ? 32.885 32.021 -7.189 1.00 26.82 ? ? ? ? ? ? 83 TRP A CH2 1
< ATOM 614 N N . TRP A 1 105 ? 33.327 34.692 -14.139 1.00 32.35 ? ? ? ? ? ? 84 TRP A N 1
< ATOM 615 C CA . TRP A 1 105 ? 32.679 33.647 -14.923 1.00 31.92 ? ? ? ? ? ? 84 TRP A CA 1
< ATOM 616 C C . TRP A 1 105 ? 32.850 32.240 -14.365 1.00 32.07 ? ? ? ? ? ? 84 TRP A C 1
< ATOM 617 O O . TRP A 1 105 ? 33.909 31.882 -13.831 1.00 31.49 ? ? ? ? ? ? 84 TRP A O 1
< ATOM 618 C CB . TRP A 1 105 ? 33.205 33.664 -16.368 1.00 32.74 ? ? ? ? ? ? 84 TRP A CB 1
< ATOM 619 C CG . TRP A 1 105 ? 32.993 34.959 -17.066 1.00 32.37 ? ? ? ? ? ? 84 TRP A CG 1
< ATOM 620 C CD1 . TRP A 1 105 ? 33.940 35.892 -17.382 1.00 32.08 ? ? ? ? ? ? 84 TRP A CD1 1
< ATOM 621 C CD2 . TRP A 1 105 ? 31.737 35.492 -17.502 1.00 30.93 ? ? ? ? ? ? 84 TRP A CD2 1
< ATOM 622 N NE1 . TRP A 1 105 ? 33.342 36.980 -17.988 1.00 31.51 ? ? ? ? ? ? 84 TRP A NE1 1
< ATOM 623 C CE2 . TRP A 1 105 ? 31.992 36.755 -18.072 1.00 29.97 ? ? ? ? ? ? 84 TRP A CE2 1
< ATOM 624 C CE3 . TRP A 1 105 ? 30.415 35.020 -17.460 1.00 31.08 ? ? ? ? ? ? 84 TRP A CE3 1
< ATOM 625 C CZ2 . TRP A 1 105 ? 30.976 37.560 -18.599 1.00 31.78 ? ? ? ? ? ? 84 TRP A CZ2 1
< ATOM 626 C CZ3 . TRP A 1 105 ? 29.404 35.823 -17.983 1.00 30.90 ? ? ? ? ? ? 84 TRP A CZ3 1
< ATOM 627 C CH2 . TRP A 1 105 ? 29.692 37.077 -18.544 1.00 31.15 ? ? ? ? ? ? 84 TRP A CH2 1
< ATOM 628 N N . ASN A 1 106 ? 31.790 31.447 -14.482 1.00 31.81 ? ? ? ? ? ? 85 ASN A N 1
< ATOM 629 C CA . ASN A 1 106 ? 31.821 30.058 -14.046 1.00 34.33 ? ? ? ? ? ? 85 ASN A CA 1
< ATOM 630 C C . ASN A 1 106 ? 33.025 29.426 -14.775 1.00 33.89 ? ? ? ? ? ? 85 ASN A C 1
< ATOM 631 O O . ASN A 1 106 ? 33.285 29.761 -15.923 1.00 32.69 ? ? ? ? ? ? 85 ASN A O 1
< ATOM 632 C CB . ASN A 1 106 ? 30.507 29.378 -14.464 1.00 33.78 ? ? ? ? ? ? 85 ASN A CB 1
< ATOM 633 C CG . ASN A 1 106 ? 30.538 27.874 -14.301 1.00 35.64 ? ? ? ? ? ? 85 ASN A CG 1
< ATOM 634 O OD1 . ASN A 1 106 ? 30.798 27.352 -13.219 1.00 34.53 ? ? ? ? ? ? 85 ASN A OD1 1
< ATOM 635 N ND2 . ASN A 1 106 ? 30.251 27.162 -15.388 1.00 38.53 ? ? ? ? ? ? 85 ASN A ND2 1
< ATOM 636 N N . SER A 1 107 ? 33.766 28.544 -14.113 1.00 36.94 ? ? ? ? ? ? 86 SER A N 1
< ATOM 637 C CA . SER A 1 107 ? 34.929 27.913 -14.749 1.00 39.03 ? ? ? ? ? ? 86 SER A CA 1
< ATOM 638 C C . SER A 1 107 ? 35.190 26.563 -14.114 1.00 40.64 ? ? ? ? ? ? 86 SER A C 1
< ATOM 639 O O . SER A 1 107 ? 34.564 26.218 -13.113 1.00 39.87 ? ? ? ? ? ? 86 SER A O 1
< ATOM 640 C CB . SER A 1 107 ? 36.185 28.787 -14.591 1.00 39.92 ? ? ? ? ? ? 86 SER A CB 1
< ATOM 641 O OG . SER A 1 107 ? 36.681 28.762 -13.257 1.00 38.74 ? ? ? ? ? ? 86 SER A OG 1
< ATOM 642 N N . GLU A 1 108 ? 36.109 25.795 -14.698 1.00 43.61 ? ? ? ? ? ? 87 GLU A N 1
< ATOM 643 C CA . GLU A 1 108 ? 36.452 24.483 -14.149 1.00 44.72 ? ? ? ? ? ? 87 GLU A CA 1
< ATOM 644 C C . GLU A 1 108 ? 37.051 24.698 -12.765 1.00 43.80 ? ? ? ? ? ? 87 GLU A C 1
< ATOM 645 O O . GLU A 1 108 ? 36.786 23.934 -11.825 1.00 42.95 ? ? ? ? ? ? 87 GLU A O 1
< ATOM 646 C CB . GLU A 1 108 ? 37.483 23.776 -15.038 1.00 49.70 ? ? ? ? ? ? 87 GLU A CB 1
< ATOM 647 C CG . GLU A 1 108 ? 36.987 23.432 -16.446 1.00 55.01 ? ? ? ? ? ? 87 GLU A CG 1
< ATOM 648 C CD . GLU A 1 108 ? 35.952 22.312 -16.462 1.00 57.74 ? ? ? ? ? ? 87 GLU A CD 1
< ATOM 649 O OE1 . GLU A 1 108 ? 36.284 21.171 -16.055 1.00 59.11 ? ? ? ? ? ? 87 GLU A OE1 1
< ATOM 650 O OE2 . GLU A 1 108 ? 34.804 22.574 -16.887 1.00 59.83 ? ? ? ? ? ? 87 GLU A OE2 1
< ATOM 651 N N . ALA A 1 109 ? 37.852 25.756 -12.653 1.00 41.78 ? ? ? ? ? ? 88 ALA A N 1
< ATOM 652 C CA . ALA A 1 109 ? 38.524 26.108 -11.403 1.00 41.96 ? ? ? ? ? ? 88 ALA A CA 1
< ATOM 653 C C . ALA A 1 109 ? 37.561 26.280 -10.226 1.00 40.23 ? ? ? ? ? ? 88 ALA A C 1
< ATOM 654 O O . ALA A 1 109 ? 37.833 25.812 -9.122 1.00 39.76 ? ? ? ? ? ? 88 ALA A O 1
< ATOM 655 C CB . ALA A 1 109 ? 39.343 27.391 -11.597 1.00 43.78 ? ? ? ? ? ? 88 ALA A CB 1
< ATOM 656 N N . ALA A 1 110 ? 36.437 26.946 -10.474 1.00 38.55 ? ? ? ? ? ? 90 ALA A N 1
< ATOM 657 C CA . ALA A 1 110 ? 35.440 27.196 -9.437 1.00 36.78 ? ? ? ? ? ? 90 ALA A CA 1
< ATOM 658 C C . ALA A 1 110 ? 34.074 27.412 -10.079 1.00 35.08 ? ? ? ? ? ? 90 ALA A C 1
< ATOM 659 O O . ALA A 1 110 ? 33.850 28.395 -10.782 1.00 35.06 ? ? ? ? ? ? 90 ALA A O 1
< ATOM 660 C CB . ALA A 1 110 ? 35.831 28.427 -8.626 1.00 35.59 ? ? ? ? ? ? 90 ALA A CB 1
< ATOM 661 N N . LYS A 1 111 ? 33.170 26.481 -9.824 1.00 34.62 ? ? ? ? ? ? 91 LYS A N 1
< ATOM 662 C CA . LYS A 1 111 ? 31.818 26.541 -10.365 1.00 35.65 ? ? ? ? ? ? 91 LYS A CA 1
< ATOM 663 C C . LYS A 1 111 ? 30.951 27.632 -9.718 1.00 34.11 ? ? ? ? ? ? 91 LYS A C 1
< ATOM 664 O O . LYS A 1 111 ? 30.987 27.818 -8.506 1.00 31.30 ? ? ? ? ? ? 91 LYS A O 1
< ATOM 665 C CB . LYS A 1 111 ? 31.135 25.186 -10.157 1.00 37.86 ? ? ? ? ? ? 91 LYS A CB 1
< ATOM 666 C CG . LYS A 1 111 ? 29.698 25.135 -10.634 1.00 42.59 ? ? ? ? ? ? 91 LYS A CG 1
< ATOM 667 C CD . LYS A 1 111 ? 28.885 24.158 -9.801 1.00 46.78 ? ? ? ? ? ? 91 LYS A CD 1
< ATOM 668 C CE . LYS A 1 111 ? 27.410 24.141 -10.229 1.00 49.37 ? ? ? ? ? ? 91 LYS A CE 1
< ATOM 669 N NZ . LYS A 1 111 ? 27.252 23.589 -11.608 1.00 50.99 ? ? ? ? ? ? 91 LYS A NZ 1
< ATOM 670 N N . ASN A 1 112 ? 30.191 28.353 -10.538 1.00 33.47 ? ? ? ? ? ? 92 ASN A N 1
< ATOM 671 C CA . ASN A 1 112 ? 29.258 29.368 -10.055 1.00 31.80 ? ? ? ? ? ? 92 ASN A CA 1
< ATOM 672 C C . ASN A 1 112 ? 28.167 29.494 -11.112 1.00 32.34 ? ? ? ? ? ? 92 ASN A C 1
< ATOM 673 O O . ASN A 1 112 ? 28.222 28.814 -12.140 1.00 33.93 ? ? ? ? ? ? 92 ASN A O 1
< ATOM 674 C CB . ASN A 1 112 ? 29.933 30.726 -9.783 1.00 30.23 ? ? ? ? ? ? 92 ASN A CB 1
< ATOM 675 C CG . ASN A 1 112 ? 30.581 31.340 -11.014 1.00 31.79 ? ? ? ? ? ? 92 ASN A CG 1
< ATOM 676 O OD1 . ASN A 1 112 ? 29.964 31.465 -12.081 1.00 30.84 ? ? ? ? ? ? 92 ASN A OD1 1
< ATOM 677 N ND2 . ASN A 1 112 ? 31.834 31.767 -10.857 1.00 33.24 ? ? ? ? ? ? 92 ASN A ND2 1
< ATOM 678 N N . ASP A 1 113 ? 27.180 30.352 -10.879 1.00 31.74 ? ? ? ? ? ? 93 ASP A N 1
< ATOM 679 C CA . ASP A 1 113 ? 26.084 30.478 -11.831 1.00 31.88 ? ? ? ? ? ? 93 ASP A CA 1
< ATOM 680 C C . ASP A 1 113 ? 26.219 31.588 -12.847 1.00 31.28 ? ? ? ? ? ? 93 ASP A C 1
< ATOM 681 O O . ASP A 1 113 ? 25.263 31.884 -13.567 1.00 31.84 ? ? ? ? ? ? 93 ASP A O 1
< ATOM 682 C CB . ASP A 1 113 ? 24.756 30.609 -11.082 1.00 31.77 ? ? ? ? ? ? 93 ASP A CB 1
< ATOM 683 C CG . ASP A 1 113 ? 24.513 29.442 -10.129 1.00 34.53 ? ? ? ? ? ? 93 ASP A CG 1
< ATOM 684 O OD1 . ASP A 1 113 ? 24.629 28.277 -10.579 1.00 31.43 ? ? ? ? ? ? 93 ASP A OD1 1
< ATOM 685 O OD2 . ASP A 1 113 ? 24.208 29.692 -8.938 1.00 34.61 ? ? ? ? ? ? 93 ASP A OD2 1
< ATOM 686 N N . ASN A 1 114 ? 27.399 32.201 -12.912 1.00 30.02 ? ? ? ? ? ? 94 ASN A N 1
< ATOM 687 C CA . ASN A 1 114 ? 27.633 33.260 -13.882 1.00 30.86 ? ? ? ? ? ? 94 ASN A CA 1
< ATOM 688 C C . ASN A 1 114 ? 28.010 32.640 -15.235 1.00 31.05 ? ? ? ? ? ? 94 ASN A C 1
< ATOM 689 O O . ASN A 1 114 ? 29.192 32.530 -15.587 1.00 29.67 ? ? ? ? ? ? 94 ASN A O 1
< ATOM 690 C CB . ASN A 1 114 ? 28.737 34.205 -13.396 1.00 29.07 ? ? ? ? ? ? 94 ASN A CB 1
< ATOM 691 C CG . ASN A 1 114 ? 28.404 34.848 -12.063 1.00 30.99 ? ? ? ? ? ? 94 ASN A CG 1
< ATOM 692 O OD1 . ASN A 1 114 ? 27.230 35.087 -11.747 1.00 28.45 ? ? ? ? ? ? 94 ASN A OD1 1
< ATOM 693 N ND2 . ASN A 1 114 ? 29.432 35.149 -11.281 1.00 32.55 ? ? ? ? ? ? 94 ASN A ND2 1
< ATOM 694 N N . LYS A 1 115 ? 26.983 32.221 -15.971 1.00 32.75 ? ? ? ? ? ? 95 LYS A N 1
< ATOM 695 C CA . LYS A 1 115 ? 27.155 31.601 -17.284 1.00 33.67 ? ? ? ? ? ? 95 LYS A CA 1
< ATOM 696 C C . LYS A 1 115 ? 27.019 32.677 -18.351 1.00 33.82 ? ? ? ? ? ? 95 LYS A C 1
< ATOM 697 O O . LYS A 1 115 ? 26.049 33.427 -18.367 1.00 33.13 ? ? ? ? ? ? 95 LYS A O 1
< ATOM 698 C CB . LYS A 1 115 ? 26.106 30.505 -17.493 1.00 34.40 ? ? ? ? ? ? 95 LYS A CB 1
< ATOM 699 C CG . LYS A 1 115 ? 26.225 29.346 -16.518 1.00 36.41 ? ? ? ? ? ? 95 LYS A CG 1
< ATOM 700 C CD . LYS A 1 115 ? 25.146 28.300 -16.758 1.00 35.53 ? ? ? ? ? ? 95 LYS A CD 1
< ATOM 701 C CE . LYS A 1 115 ? 23.763 28.844 -16.435 1.00 35.02 ? ? ? ? ? ? 95 LYS A CE 1
< ATOM 702 N NZ . LYS A 1 115 ? 23.639 29.272 -15.006 1.00 33.81 ? ? ? ? ? ? 95 LYS A NZ 1
< ATOM 703 N N . PRO A 1 116 ? 28.002 32.766 -19.259 1.00 34.73 ? ? ? ? ? ? 96 PRO A N 1
< ATOM 704 C CA . PRO A 1 116 ? 27.966 33.772 -20.318 1.00 35.93 ? ? ? ? ? ? 96 PRO A CA 1
< ATOM 705 C C . PRO A 1 116 ? 26.875 33.540 -21.360 1.00 36.68 ? ? ? ? ? ? 96 PRO A C 1
< ATOM 706 O O . PRO A 1 116 ? 26.478 32.404 -21.625 1.00 38.27 ? ? ? ? ? ? 96 PRO A O 1
< ATOM 707 C CB . PRO A 1 116 ? 29.377 33.700 -20.900 1.00 36.28 ? ? ? ? ? ? 96 PRO A CB 1
< ATOM 708 C CG . PRO A 1 116 ? 29.720 32.264 -20.748 1.00 36.43 ? ? ? ? ? ? 96 PRO A CG 1
< ATOM 709 C CD . PRO A 1 116 ? 29.217 31.939 -19.357 1.00 35.00 ? ? ? ? ? ? 96 PRO A CD 1
< ATOM 710 N N . MET A 1 117 ? 26.382 34.635 -21.921 1.00 36.93 ? ? ? ? ? ? 97 MET A N 1
< ATOM 711 C CA . MET A 1 117 ? 25.348 34.590 -22.950 1.00 37.71 ? ? ? ? ? ? 97 MET A CA 1
< ATOM 712 C C . MET A 1 117 ? 25.830 35.451 -24.103 1.00 38.09 ? ? ? ? ? ? 97 MET A C 1
< ATOM 713 O O . MET A 1 117 ? 26.383 36.528 -23.884 1.00 37.02 ? ? ? ? ? ? 97 MET A O 1
< ATOM 714 C CB . MET A 1 117 ? 24.023 35.144 -22.409 1.00 35.46 ? ? ? ? ? ? 97 MET A CB 1
< ATOM 715 C CG . MET A 1 117 ? 22.917 35.248 -23.442 1.00 34.82 ? ? ? ? ? ? 97 MET A CG 1
< ATOM 716 S SD . MET A 1 117 ? 21.306 35.640 -22.697 1.00 35.37 ? ? ? ? ? ? 97 MET A SD 1
< ATOM 717 C CE . MET A 1 117 ? 20.799 34.115 -22.138 1.00 30.36 ? ? ? ? ? ? 97 MET A CE 1
< ATOM 718 N N . THR A 1 118 ? 25.622 34.982 -25.329 1.00 39.48 ? ? ? ? ? ? 98 THR A N 1
< ATOM 719 C CA . THR A 1 118 ? 26.051 35.739 -26.505 1.00 42.78 ? ? ? ? ? ? 98 THR A CA 1
< ATOM 720 C C . THR A 1 118 ? 25.134 36.935 -26.696 1.00 43.91 ? ? ? ? ? ? 98 THR A C 1
< ATOM 721 O O . THR A 1 118 ? 24.008 36.958 -26.193 1.00 43.60 ? ? ? ? ? ? 98 THR A O 1
< ATOM 722 C CB . THR A 1 118 ? 25.980 34.883 -27.794 1.00 42.67 ? ? ? ? ? ? 98 THR A CB 1
< ATOM 723 O OG1 . THR A 1 118 ? 24.613 34.556 -28.069 1.00 41.89 ? ? ? ? ? ? 98 THR A OG1 1
< ATOM 724 C CG2 . THR A 1 118 ? 26.778 33.592 -27.629 1.00 44.12 ? ? ? ? ? ? 98 THR A CG2 1
< ATOM 725 N N . GLN A 1 119 ? 25.607 37.927 -27.438 1.00 45.35 ? ? ? ? ? ? 99 GLN A N 1
< ATOM 726 C CA . GLN A 1 119 ? 24.792 39.108 -27.678 1.00 47.42 ? ? ? ? ? ? 99 GLN A CA 1
< ATOM 727 C C . GLN A 1 119 ? 23.611 38.757 -28.583 1.00 47.71 ? ? ? ? ? ? 99 GLN A C 1
< ATOM 728 O O . GLN A 1 119 ? 22.554 39.389 -28.506 1.00 46.76 ? ? ? ? ? ? 99 GLN A O 1
< ATOM 729 C CB . GLN A 1 119 ? 25.616 40.213 -28.331 1.00 49.52 ? ? ? ? ? ? 99 GLN A CB 1
< ATOM 730 C CG . GLN A 1 119 ? 24.963 41.583 -28.210 1.00 53.52 ? ? ? ? ? ? 99 GLN A CG 1
< ATOM 731 C CD . GLN A 1 119 ? 25.315 42.278 -26.908 1.00 55.43 ? ? ? ? ? ? 99 GLN A CD 1
< ATOM 732 O OE1 . GLN A 1 119 ? 24.497 43.007 -26.333 1.00 56.99 ? ? ? ? ? ? 99 GLN A OE1 1
< ATOM 733 N NE2 . GLN A 1 119 ? 26.547 42.070 -26.443 1.00 56.76 ? ? ? ? ? ? 99 GLN A NE2 1
< ATOM 734 N N . GLU A 1 120 ? 23.793 37.747 -29.432 1.00 47.03 ? ? ? ? ? ? 100 GLU A N 1
< ATOM 735 C CA . GLU A 1 120 ? 22.736 37.335 -30.344 1.00 47.63 ? ? ? ? ? ? 100 GLU A CA 1
< ATOM 736 C C . GLU A 1 120 ? 21.584 36.700 -29.583 1.00 45.78 ? ? ? ? ? ? 100 GLU A C 1
< ATOM 737 O O . GLU A 1 120 ? 20.420 37.009 -29.842 1.00 45.79 ? ? ? ? ? ? 100 GLU A O 1
< ATOM 738 C CB . GLU A 1 120 ? 23.261 36.340 -31.388 1.00 50.42 ? ? ? ? ? ? 100 GLU A CB 1
< ATOM 739 C CG . GLU A 1 120 ? 22.264 36.097 -32.525 1.00 54.39 ? ? ? ? ? ? 100 GLU A CG 1
< ATOM 740 C CD . GLU A 1 120 ? 22.724 35.041 -33.520 1.00 58.17 ? ? ? ? ? ? 100 GLU A CD 1
< ATOM 741 O OE1 . GLU A 1 120 ? 23.935 35.000 -33.840 1.00 58.76 ? ? ? ? ? ? 100 GLU A OE1 1
< ATOM 742 O OE2 . GLU A 1 120 ? 21.867 34.262 -33.996 1.00 59.89 ? ? ? ? ? ? 100 GLU A OE2 1
< ATOM 743 N N . THR A 1 121 ? 21.904 35.807 -28.652 1.00 43.46 ? ? ? ? ? ? 101 THR A N 1
< ATOM 744 C CA . THR A 1 121 ? 20.866 35.150 -27.868 1.00 42.13 ? ? ? ? ? ? 101 THR A CA 1
< ATOM 745 C C . THR A 1 121 ? 20.166 36.183 -26.982 1.00 41.24 ? ? ? ? ? ? 101 THR A C 1
< ATOM 746 O O . THR A 1 121 ? 18.941 36.150 -26.826 1.00 40.19 ? ? ? ? ? ? 101 THR A O 1
< ATOM 747 C CB . THR A 1 121 ? 21.451 34.014 -27.005 1.00 42.71 ? ? ? ? ? ? 101 THR A CB 1
< ATOM 748 O OG1 . THR A 1 121 ? 21.930 32.967 -27.859 1.00 42.49 ? ? ? ? ? ? 101 THR A OG1 1
< ATOM 749 C CG2 . THR A 1 121 ? 20.390 33.452 -26.070 1.00 42.58 ? ? ? ? ? ? 101 THR A CG2 1
< ATOM 750 N N . TRP A 1 122 ? 20.938 37.114 -26.421 1.00 39.49 ? ? ? ? ? ? 102 TRP A N 1
< ATOM 751 C CA . TRP A 1 122 ? 20.352 38.153 -25.576 1.00 37.47 ? ? ? ? ? ? 102 TRP A CA 1
< ATOM 752 C C . TRP A 1 122 ? 19.293 38.930 -26.356 1.00 39.27 ? ? ? ? ? ? 102 TRP A C 1
< ATOM 753 O O . TRP A 1 122 ? 18.165 39.140 -25.880 1.00 37.75 ? ? ? ? ? ? 102 TRP A O 1
< ATOM 754 C CB . TRP A 1 122 ? 21.434 39.117 -25.072 1.00 35.72 ? ? ? ? ? ? 102 TRP A CB 1
< ATOM 755 C CG . TRP A 1 122 ? 20.864 40.384 -24.511 1.00 34.22 ? ? ? ? ? ? 102 TRP A CG 1
< ATOM 756 C CD1 . TRP A 1 122 ? 20.711 41.580 -25.169 1.00 36.39 ? ? ? ? ? ? 102 TRP A CD1 1
< ATOM 757 C CD2 . TRP A 1 122 ? 20.263 40.558 -23.221 1.00 35.72 ? ? ? ? ? ? 102 TRP A CD2 1
< ATOM 758 N NE1 . TRP A 1 122 ? 20.042 42.480 -24.373 1.00 36.10 ? ? ? ? ? ? 102 TRP A NE1 1
< ATOM 759 C CE2 . TRP A 1 122 ? 19.754 41.881 -23.172 1.00 36.54 ? ? ? ? ? ? 102 TRP A CE2 1
< ATOM 760 C CE3 . TRP A 1 122 ? 20.100 39.726 -22.102 1.00 35.11 ? ? ? ? ? ? 102 TRP A CE3 1
< ATOM 761 C CZ2 . TRP A 1 122 ? 19.091 42.389 -22.044 1.00 35.57 ? ? ? ? ? ? 102 TRP A CZ2 1
< ATOM 762 C CZ3 . TRP A 1 122 ? 19.441 40.234 -20.976 1.00 33.73 ? ? ? ? ? ? 102 TRP A CZ3 1
< ATOM 763 C CH2 . TRP A 1 122 ? 18.946 41.551 -20.959 1.00 35.61 ? ? ? ? ? ? 102 TRP A CH2 1
< ATOM 764 N N . LYS A 1 123 ? 19.661 39.353 -27.558 1.00 39.57 ? ? ? ? ? ? 103 LYS A N 1
< ATOM 765 C CA . LYS A 1 123 ? 18.749 40.104 -28.406 1.00 42.30 ? ? ? ? ? ? 103 LYS A CA 1
< ATOM 766 C C . LYS A 1 123 ? 17.455 39.319 -28.640 1.00 41.98 ? ? ? ? ? ? 103 LYS A C 1
< ATOM 767 O O . LYS A 1 123 ? 16.361 39.866 -28.532 1.00 41.97 ? ? ? ? ? ? 103 LYS A O 1
< ATOM 768 C CB . LYS A 1 123 ? 19.423 40.420 -29.739 1.00 44.42 ? ? ? ? ? ? 103 LYS A CB 1
< ATOM 769 C CG . LYS A 1 123 ? 18.647 41.410 -30.591 1.00 49.22 ? ? ? ? ? ? 103 LYS A CG 1
< ATOM 770 C CD . LYS A 1 123 ? 19.384 41.699 -31.889 1.00 51.38 ? ? ? ? ? ? 103 LYS A CD 1
< ATOM 771 C CE . LYS A 1 123 ? 18.680 42.783 -32.685 1.00 55.09 ? ? ? ? ? ? 103 LYS A CE 1
< ATOM 772 N NZ . LYS A 1 123 ? 17.255 42.422 -32.953 1.00 55.96 ? ? ? ? ? ? 103 LYS A NZ 1
< ATOM 773 N N . SER A 1 124 ? 17.581 38.032 -28.944 1.00 43.05 ? ? ? ? ? ? 104 SER A N 1
< ATOM 774 C CA . SER A 1 124 ? 16.405 37.209 -29.175 1.00 43.93 ? ? ? ? ? ? 104 SER A CA 1
< ATOM 775 C C . SER A 1 124 ? 15.522 37.215 -27.940 1.00 44.06 ? ? ? ? ? ? 104 SER A C 1
< ATOM 776 O O . SER A 1 124 ? 14.314 37.426 -28.034 1.00 43.75 ? ? ? ? ? ? 104 SER A O 1
< ATOM 777 C CB . SER A 1 124 ? 16.816 35.771 -29.511 1.00 46.23 ? ? ? ? ? ? 104 SER A CB 1
< ATOM 778 O OG . SER A 1 124 ? 17.568 35.732 -30.716 1.00 48.26 ? ? ? ? ? ? 104 SER A OG 1
< ATOM 779 N N . LEU A 1 125 ? 16.127 36.989 -26.775 1.00 43.62 ? ? ? ? ? ? 105 LEU A N 1
< ATOM 780 C CA . LEU A 1 125 ? 15.374 36.961 -25.527 1.00 41.98 ? ? ? ? ? ? 105 LEU A CA 1
< ATOM 781 C C . LEU A 1 125 ? 14.731 38.309 -25.233 1.00 42.04 ? ? ? ? ? ? 105 LEU A C 1
< ATOM 782 O O . LEU A 1 125 ? 13.595 38.369 -24.772 1.00 39.61 ? ? ? ? ? ? 105 LEU A O 1
< ATOM 783 C CB . LEU A 1 125 ? 16.279 36.548 -24.359 1.00 39.91 ? ? ? ? ? ? 105 LEU A CB 1
< ATOM 784 C CG . LEU A 1 125 ? 16.834 35.117 -24.435 1.00 39.75 ? ? ? ? ? ? 105 LEU A CG 1
< ATOM 785 C CD1 . LEU A 1 125 ? 17.777 34.875 -23.260 1.00 38.42 ? ? ? ? ? ? 105 LEU A CD1 1
< ATOM 786 C CD2 . LEU A 1 125 ? 15.686 34.098 -24.427 1.00 37.72 ? ? ? ? ? ? 105 LEU A CD2 1
< ATOM 787 N N . ARG A 1 126 ? 15.442 39.394 -25.511 1.00 42.80 ? ? ? ? ? ? 106 ARG A N 1
< ATOM 788 C CA . ARG A 1 126 ? 14.877 40.699 -25.236 1.00 45.67 ? ? ? ? ? ? 106 ARG A CA 1
< ATOM 789 C C . ARG A 1 126 ? 13.641 40.921 -26.106 1.00 47.01 ? ? ? ? ? ? 106 ARG A C 1
< ATOM 790 O O . ARG A 1 126 ? 12.626 41.432 -25.640 1.00 46.12 ? ? ? ? ? ? 106 ARG A O 1
< ATOM 791 C CB . ARG A 1 126 ? 15.900 41.808 -25.481 1.00 46.87 ? ? ? ? ? ? 106 ARG A CB 1
< ATOM 792 C CG . ARG A 1 126 ? 15.595 43.024 -24.627 1.00 51.61 ? ? ? ? ? ? 106 ARG A CG 1
< ATOM 793 C CD . ARG A 1 126 ? 15.730 44.333 -25.364 1.00 54.23 ? ? ? ? ? ? 106 ARG A CD 1
< ATOM 794 N NE . ARG A 1 126 ? 17.094 44.833 -25.360 1.00 57.44 ? ? ? ? ? ? 106 ARG A NE 1
< ATOM 795 C CZ . ARG A 1 126 ? 17.405 46.104 -25.580 1.00 59.63 ? ? ? ? ? ? 106 ARG A CZ 1
< ATOM 796 N NH1 . ARG A 1 126 ? 16.439 46.987 -25.819 1.00 61.00 ? ? ? ? ? ? 106 ARG A NH1 1
< ATOM 797 N NH2 . ARG A 1 126 ? 18.672 46.499 -25.551 1.00 59.32 ? ? ? ? ? ? 106 ARG A NH2 1
< ATOM 798 N N . GLU A 1 127 ? 13.727 40.518 -27.370 1.00 47.88 ? ? ? ? ? ? 107 GLU A N 1
< ATOM 799 C CA . GLU A 1 127 ? 12.601 40.676 -28.281 1.00 48.95 ? ? ? ? ? ? 107 GLU A CA 1
< ATOM 800 C C . GLU A 1 127 ? 11.434 39.807 -27.822 1.00 47.68 ? ? ? ? ? ? 107 GLU A C 1
< ATOM 801 O O . GLU A 1 127 ? 10.279 40.226 -27.877 1.00 48.97 ? ? ? ? ? ? 107 GLU A O 1
< ATOM 802 C CB . GLU A 1 127 ? 13.013 40.284 -29.698 1.00 51.02 ? ? ? ? ? ? 107 GLU A CB 1
< ATOM 803 C CG . GLU A 1 127 ? 14.233 41.031 -30.199 1.00 54.23 ? ? ? ? ? ? 107 GLU A CG 1
< ATOM 804 C CD . GLU A 1 127 ? 14.595 40.661 -31.621 1.00 56.42 ? ? ? ? ? ? 107 GLU A CD 1
< ATOM 805 O OE1 . GLU A 1 127 ? 14.662 39.446 -31.936 1.00 58.23 ? ? ? ? ? ? 107 GLU A OE1 1
< ATOM 806 O OE2 . GLU A 1 127 ? 14.818 41.593 -32.419 1.00 58.86 ? ? ? ? ? ? 107 GLU A OE2 1
< ATOM 807 N N . LEU A 1 128 ? 11.746 38.594 -27.374 1.00 46.34 ? ? ? ? ? ? 108 LEU A N 1
< ATOM 808 C CA . LEU A 1 128 ? 10.728 37.663 -26.895 1.00 44.90 ? ? ? ? ? ? 108 LEU A CA 1
< ATOM 809 C C . LEU A 1 128 ? 9.943 38.311 -25.749 1.00 42.97 ? ? ? ? ? ? 108 LEU A C 1
< ATOM 810 O O . LEU A 1 128 ? 8.708 38.309 -25.737 1.00 42.53 ? ? ? ? ? ? 108 LEU A O 1
< ATOM 811 C CB . LEU A 1 128 ? 11.393 36.377 -26.387 1.00 46.94 ? ? ? ? ? ? 108 LEU A CB 1
< ATOM 812 C CG . LEU A 1 128 ? 10.563 35.094 -26.215 1.00 50.57 ? ? ? ? ? ? 108 LEU A CG 1
< ATOM 813 C CD1 . LEU A 1 128 ? 11.266 34.187 -25.214 1.00 50.17 ? ? ? ? ? ? 108 LEU A CD1 1
< ATOM 814 C CD2 . LEU A 1 128 ? 9.157 35.406 -25.729 1.00 51.41 ? ? ? ? ? ? 108 LEU A CD2 1
< ATOM 815 N N . VAL A 1 129 ? 10.669 38.848 -24.774 1.00 41.57 ? ? ? ? ? ? 109 VAL A N 1
< ATOM 816 C CA . VAL A 1 129 ? 10.038 39.485 -23.623 1.00 37.67 ? ? ? ? ? ? 109 VAL A CA 1
< ATOM 817 C C . VAL A 1 129 ? 9.296 40.763 -24.030 1.00 37.92 ? ? ? ? ? ? 109 VAL A C 1
< ATOM 818 O O . VAL A 1 129 ? 8.196 41.031 -23.535 1.00 37.80 ? ? ? ? ? ? 109 VAL A O 1
< ATOM 819 C CB . VAL A 1 129 ? 11.088 39.828 -22.523 1.00 37.96 ? ? ? ? ? ? 109 VAL A CB 1
< ATOM 820 C CG1 . VAL A 1 129 ? 10.435 40.651 -21.424 1.00 35.06 ? ? ? ? ? ? 109 VAL A CG1 1
< ATOM 821 C CG2 . VAL A 1 129 ? 11.675 38.542 -21.935 1.00 33.78 ? ? ? ? ? ? 109 VAL A CG2 1
< ATOM 822 N N . ALA A 1 130 ? 9.895 41.549 -24.922 1.00 38.13 ? ? ? ? ? ? 110 ALA A N 1
< ATOM 823 C CA . ALA A 1 130 ? 9.268 42.791 -25.376 1.00 38.84 ? ? ? ? ? ? 110 ALA A CA 1
< ATOM 824 C C . ALA A 1 130 ? 7.932 42.495 -26.054 1.00 39.40 ? ? ? ? ? ? 110 ALA A C 1
< ATOM 825 O O . ALA A 1 130 ? 6.967 43.246 -25.902 1.00 38.93 ? ? ? ? ? ? 110 ALA A O 1
< ATOM 826 C CB . ALA A 1 130 ? 10.186 43.525 -26.340 1.00 39.13 ? ? ? ? ? ? 110 ALA A CB 1
< ATOM 827 N N . LYS A 1 131 ? 7.895 41.393 -26.796 1.00 38.85 ? ? ? ? ? ? 111 LYS A N 1
< ATOM 828 C CA . LYS A 1 131 ? 6.694 40.964 -27.507 1.00 39.65 ? ? ? ? ? ? 111 LYS A CA 1
< ATOM 829 C C . LYS A 1 131 ? 5.617 40.534 -26.510 1.00 39.84 ? ? ? ? ? ? 111 LYS A C 1
< ATOM 830 O O . LYS A 1 131 ? 4.438 40.874 -26.662 1.00 38.91 ? ? ? ? ? ? 111 LYS A O 1
< ATOM 831 C CB . LYS A 1 131 ? 7.040 39.806 -28.442 1.00 39.54 ? ? ? ? ? ? 111 LYS A CB 1
< ATOM 832 N N . GLN A 1 132 ? 6.031 39.790 -25.484 1.00 40.25 ? ? ? ? ? ? 112 GLN A N 1
< ATOM 833 C CA . GLN A 1 132 ? 5.120 39.313 -24.442 1.00 40.05 ? ? ? ? ? ? 112 GLN A CA 1
< ATOM 834 C C . GLN A 1 132 ? 4.457 40.459 -23.659 1.00 40.81 ? ? ? ? ? ? 112 GLN A C 1
< ATOM 835 O O . GLN A 1 132 ? 3.349 40.309 -23.147 1.00 41.01 ? ? ? ? ? ? 112 GLN A O 1
< ATOM 836 C CB . GLN A 1 132 ? 5.881 38.403 -23.472 1.00 40.77 ? ? ? ? ? ? 112 GLN A CB 1
< ATOM 837 C CG . GLN A 1 132 ? 5.060 37.877 -22.307 1.00 40.67 ? ? ? ? ? ? 112 GLN A CG 1
< ATOM 838 C CD . GLN A 1 132 ? 3.915 36.991 -22.757 1.00 43.46 ? ? ? ? ? ? 112 GLN A CD 1
< ATOM 839 O OE1 . GLN A 1 132 ? 4.088 36.125 -23.619 1.00 41.84 ? ? ? ? ? ? 112 GLN A OE1 1
< ATOM 840 N NE2 . GLN A 1 132 ? 2.740 37.191 -22.167 1.00 41.58 ? ? ? ? ? ? 112 GLN A NE2 1
< ATOM 841 N N . LEU A 1 133 ? 5.131 41.602 -23.569 1.00 39.30 ? ? ? ? ? ? 113 LEU A N 1
< ATOM 842 C CA . LEU A 1 133 ? 4.591 42.740 -22.827 1.00 39.70 ? ? ? ? ? ? 113 LEU A CA 1
< ATOM 843 C C . LEU A 1 133 ? 4.019 43.822 -23.739 1.00 41.24 ? ? ? ? ? ? 113 LEU A C 1
< ATOM 844 O O . LEU A 1 133 ? 3.715 44.935 -23.287 1.00 41.49 ? ? ? ? ? ? 113 LEU A O 1
< ATOM 845 C CB . LEU A 1 133 ? 5.678 43.342 -21.931 1.00 38.94 ? ? ? ? ? ? 113 LEU A CB 1
< ATOM 846 C CG . LEU A 1 133 ? 6.267 42.356 -20.922 1.00 36.92 ? ? ? ? ? ? 113 LEU A CG 1
< ATOM 847 C CD1 . LEU A 1 133 ? 7.447 43.025 -20.205 1.00 37.83 ? ? ? ? ? ? 113 LEU A CD1 1
< ATOM 848 C CD2 . LEU A 1 133 ? 5.184 41.917 -19.929 1.00 36.74 ? ? ? ? ? ? 113 LEU A CD2 1
< ATOM 849 N N . SER A 1 134 ? 3.859 43.482 -25.020 1.00 41.46 ? ? ? ? ? ? 114 SER A N 1
< ATOM 850 C CA . SER A 1 134 ? 3.314 44.413 -25.999 1.00 41.41 ? ? ? ? ? ? 114 SER A CA 1
< ATOM 851 C C . SER A 1 134 ? 1.800 44.239 -26.134 1.00 42.39 ? ? ? ? ? ? 114 SER A C 1
< ATOM 852 O O . SER A 1 134 ? 1.273 43.146 -25.927 1.00 42.13 ? ? ? ? ? ? 114 SER A O 1
< ATOM 853 C CB . SER A 1 134 ? 3.985 44.200 -27.363 1.00 42.00 ? ? ? ? ? ? 114 SER A CB 1
< ATOM 854 O OG . SER A 1 134 ? 5.347 44.618 -27.359 1.00 41.24 ? ? ? ? ? ? 114 SER A OG 1
< ATOM 855 N N . GLY A 1 135 ? 1.121 45.331 -26.479 1.00 44.15 ? ? ? ? ? ? 115 GLY A N 1
< ATOM 856 C CA . GLY A 1 135 ? -0.320 45.312 -26.655 1.00 45.54 ? ? ? ? ? ? 115 GLY A CA 1
< ATOM 857 C C . GLY A 1 135 ? -1.081 44.980 -25.392 1.00 47.23 ? ? ? ? ? ? 115 GLY A C 1
< ATOM 858 O O . GLY A 1 135 ? -2.213 44.500 -25.460 1.00 47.89 ? ? ? ? ? ? 115 GLY A O 1
< ATOM 859 N N . LYS A 1 136 ? -0.475 45.236 -24.237 1.00 47.52 ? ? ? ? ? ? 116 LYS A N 1
< ATOM 860 C CA . LYS A 1 136 ? -1.126 44.934 -22.968 1.00 47.39 ? ? ? ? ? ? 116 LYS A CA 1
< ATOM 861 C C . LYS A 1 136 ? -1.161 46.091 -21.990 1.00 46.05 ? ? ? ? ? ? 116 LYS A C 1
< ATOM 862 O O . LYS A 1 136 ? -0.541 47.136 -22.204 1.00 46.12 ? ? ? ? ? ? 116 LYS A O 1
< ATOM 863 C CB . LYS A 1 136 ? -0.429 43.766 -22.280 1.00 48.98 ? ? ? ? ? ? 116 LYS A CB 1
< ATOM 864 C CG . LYS A 1 136 ? -0.380 42.529 -23.115 1.00 50.92 ? ? ? ? ? ? 116 LYS A CG 1
< ATOM 865 C CD . LYS A 1 136 ? 0.249 41.399 -22.357 1.00 49.28 ? ? ? ? ? ? 116 LYS A CD 1
< ATOM 866 C CE . LYS A 1 136 ? 0.209 40.139 -23.182 1.00 49.06 ? ? ? ? ? ? 116 LYS A CE 1
< ATOM 867 N NZ . LYS A 1 136 ? 0.768 39.008 -22.414 1.00 48.34 ? ? ? ? ? ? 116 LYS A NZ 1
< ATOM 868 N N . ARG A 1 137 ? -1.922 45.876 -20.921 1.00 44.27 ? ? ? ? ? ? 117 ARG A N 1
< ATOM 869 C CA . ARG A 1 137 ? -2.048 46.828 -19.827 1.00 42.32 ? ? ? ? ? ? 117 ARG A CA 1
< ATOM 870 C C . ARG A 1 137 ? -0.871 46.390 -18.963 1.00 40.73 ? ? ? ? ? ? 117 ARG A C 1
< ATOM 871 O O . ARG A 1 137 ? -0.701 45.203 -18.703 1.00 39.44 ? ? ? ? ? ? 117 ARG A O 1
< ATOM 872 C CB . ARG A 1 137 ? -3.368 46.611 -19.090 1.00 43.04 ? ? ? ? ? ? 117 ARG A CB 1
< ATOM 873 C CG . ARG A 1 137 ? -3.585 47.501 -17.889 1.00 43.86 ? ? ? ? ? ? 117 ARG A CG 1
< ATOM 874 C CD . ARG A 1 137 ? -5.040 47.436 -17.493 1.00 44.24 ? ? ? ? ? ? 117 ARG A CD 1
< ATOM 875 N NE . ARG A 1 137 ? -5.357 48.263 -16.334 1.00 44.45 ? ? ? ? ? ? 117 ARG A NE 1
< ATOM 876 C CZ . ARG A 1 137 ? -5.396 47.804 -15.089 1.00 43.01 ? ? ? ? ? ? 117 ARG A CZ 1
< ATOM 877 N NH1 . ARG A 1 137 ? -5.131 46.526 -14.852 1.00 43.04 ? ? ? ? ? ? 117 ARG A NH1 1
< ATOM 878 N NH2 . ARG A 1 137 ? -5.718 48.616 -14.089 1.00 41.66 ? ? ? ? ? ? 117 ARG A NH2 1
< ATOM 879 N N . LEU A 1 138 ? -0.057 47.346 -18.534 1.00 39.27 ? ? ? ? ? ? 118 LEU A N 1
< ATOM 880 C CA . LEU A 1 138 ? 1.132 47.025 -17.752 1.00 37.22 ? ? ? ? ? ? 118 LEU A CA 1
< ATOM 881 C C . LEU A 1 138 ? 1.197 47.755 -16.420 1.00 34.25 ? ? ? ? ? ? 118 LEU A C 1
< ATOM 882 O O . LEU A 1 138 ? 0.550 48.784 -16.231 1.00 33.81 ? ? ? ? ? ? 118 LEU A O 1
< ATOM 883 C CB . LEU A 1 138 ? 2.381 47.398 -18.567 1.00 36.70 ? ? ? ? ? ? 118 LEU A CB 1
< ATOM 884 C CG . LEU A 1 138 ? 2.643 46.665 -19.882 1.00 35.61 ? ? ? ? ? ? 118 LEU A CG 1
< ATOM 885 C CD1 . LEU A 1 138 ? 3.713 47.390 -20.689 1.00 36.36 ? ? ? ? ? ? 118 LEU A CD1 1
< ATOM 886 C CD2 . LEU A 1 138 ? 3.060 45.242 -19.575 1.00 34.17 ? ? ? ? ? ? 118 LEU A CD2 1
< ATOM 887 N N . PHE A 1 139 ? 1.991 47.204 -15.506 1.00 33.63 ? ? ? ? ? ? 119 PHE A N 1
< ATOM 888 C CA . PHE A 1 139 ? 2.229 47.813 -14.200 1.00 31.12 ? ? ? ? ? ? 119 PHE A CA 1
< ATOM 889 C C . PHE A 1 139 ? 3.705 48.156 -14.221 1.00 31.27 ? ? ? ? ? ? 119 PHE A C 1
< ATOM 890 O O . PHE A 1 139 ? 4.515 47.336 -14.641 1.00 29.94 ? ? ? ? ? ? 119 PHE A O 1
< ATOM 891 C CB . PHE A 1 139 ? 1.994 46.823 -13.068 1.00 32.17 ? ? ? ? ? ? 119 PHE A CB 1
< ATOM 892 C CG . PHE A 1 139 ? 0.625 46.264 -13.049 1.00 34.11 ? ? ? ? ? ? 119 PHE A CG 1
< ATOM 893 C CD1 . PHE A 1 139 ? 0.305 45.155 -13.823 1.00 37.56 ? ? ? ? ? ? 119 PHE A CD1 1
< ATOM 894 C CD2 . PHE A 1 139 ? -0.366 46.870 -12.296 1.00 34.63 ? ? ? ? ? ? 119 PHE A CD2 1
< ATOM 895 C CE1 . PHE A 1 139 ? -1.002 44.654 -13.845 1.00 37.93 ? ? ? ? ? ? 119 PHE A CE1 1
< ATOM 896 C CE2 . PHE A 1 139 ? -1.672 46.376 -12.311 1.00 37.61 ? ? ? ? ? ? 119 PHE A CE2 1
< ATOM 897 C CZ . PHE A 1 139 ? -1.985 45.272 -13.085 1.00 37.32 ? ? ? ? ? ? 119 PHE A CZ 1
< ATOM 898 N N . VAL A 1 140 ? 4.048 49.362 -13.787 1.00 29.96 ? ? ? ? ? ? 120 VAL A N 1
< ATOM 899 C CA . VAL A 1 140 ? 5.442 49.780 -13.748 1.00 32.80 ? ? ? ? ? ? 120 VAL A CA 1
< ATOM 900 C C . VAL A 1 140 ? 5.688 50.339 -12.360 1.00 31.68 ? ? ? ? ? ? 120 VAL A C 1
< ATOM 901 O O . VAL A 1 140 ? 4.923 51.165 -11.881 1.00 32.45 ? ? ? ? ? ? 120 VAL A O 1
< ATOM 902 C CB . VAL A 1 140 ? 5.753 50.865 -14.814 1.00 32.47 ? ? ? ? ? ? 120 VAL A CB 1
< ATOM 903 C CG1 . VAL A 1 140 ? 7.197 51.372 -14.660 1.00 32.66 ? ? ? ? ? ? 120 VAL A CG1 1
< ATOM 904 C CG2 . VAL A 1 140 ? 5.550 50.276 -16.210 1.00 34.41 ? ? ? ? ? ? 120 VAL A CG2 1
< ATOM 905 N N . VAL A 1 141 ? 6.743 49.850 -11.710 1.00 31.17 ? ? ? ? ? ? 121 VAL A N 1
< ATOM 906 C CA . VAL A 1 141 ? 7.110 50.298 -10.371 1.00 29.45 ? ? ? ? ? ? 121 VAL A CA 1
< ATOM 907 C C . VAL A 1 141 ? 8.570 50.739 -10.413 1.00 30.42 ? ? ? ? ? ? 121 VAL A C 1
< ATOM 908 O O . VAL A 1 141 ? 9.416 50.030 -10.955 1.00 29.59 ? ? ? ? ? ? 121 VAL A O 1
< ATOM 909 C CB . VAL A 1 141 ? 6.987 49.154 -9.312 1.00 29.47 ? ? ? ? ? ? 121 VAL A CB 1
< ATOM 910 C CG1 . VAL A 1 141 ? 7.510 49.639 -7.956 1.00 28.18 ? ? ? ? ? ? 121 VAL A CG1 1
< ATOM 911 C CG2 . VAL A 1 141 ? 5.524 48.721 -9.154 1.00 28.88 ? ? ? ? ? ? 121 VAL A CG2 1
< ATOM 912 N N . GLU A 1 142 ? 8.846 51.916 -9.863 1.00 28.28 ? ? ? ? ? ? 122 GLU A N 1
< ATOM 913 C CA . GLU A 1 142 ? 10.206 52.445 -9.810 1.00 30.19 ? ? ? ? ? ? 122 GLU A CA 1
< ATOM 914 C C . GLU A 1 142 ? 10.544 52.572 -8.328 1.00 31.01 ? ? ? ? ? ? 122 GLU A C 1
< ATOM 915 O O . GLU A 1 142 ? 9.756 53.111 -7.556 1.00 29.91 ? ? ? ? ? ? 122 GLU A O 1
< ATOM 916 C CB . GLU A 1 142 ? 10.272 53.822 -10.488 1.00 32.41 ? ? ? ? ? ? 122 GLU A CB 1
< ATOM 917 C CG . GLU A 1 142 ? 9.906 53.785 -11.961 1.00 35.27 ? ? ? ? ? ? 122 GLU A CG 1
< ATOM 918 C CD . GLU A 1 142 ? 9.874 55.165 -12.615 1.00 40.29 ? ? ? ? ? ? 122 GLU A CD 1
< ATOM 919 O OE1 . GLU A 1 142 ? 9.400 56.139 -11.978 1.00 37.69 ? ? ? ? ? ? 122 GLU A OE1 1
< ATOM 920 O OE2 . GLU A 1 142 ? 10.318 55.259 -13.781 1.00 41.68 ? ? ? ? ? ? 122 GLU A OE2 1
< ATOM 921 N N . GLY A 1 143 ? 11.705 52.050 -7.936 1.00 29.24 ? ? ? ? ? ? 123 GLY A N 1
< ATOM 922 C CA . GLY A 1 143 ? 12.137 52.118 -6.546 1.00 25.97 ? ? ? ? ? ? 123 GLY A CA 1
< ATOM 923 C C . GLY A 1 143 ? 13.659 52.081 -6.525 1.00 26.33 ? ? ? ? ? ? 123 GLY A C 1
< ATOM 924 O O . GLY A 1 143 ? 14.280 51.994 -7.583 1.00 26.62 ? ? ? ? ? ? 123 GLY A O 1
< ATOM 925 N N . TYR A 1 144 ? 14.261 52.145 -5.347 1.00 23.86 ? ? ? ? ? ? 124 TYR A N 1
< ATOM 926 C CA . TYR A 1 144 ? 15.726 52.128 -5.258 1.00 25.71 ? ? ? ? ? ? 124 TYR A CA 1
< ATOM 927 C C . TYR A 1 144 ? 16.290 50.904 -4.575 1.00 24.33 ? ? ? ? ? ? 124 TYR A C 1
< ATOM 928 O O . TYR A 1 144 ? 15.706 50.387 -3.639 1.00 22.88 ? ? ? ? ? ? 124 TYR A O 1
< ATOM 929 C CB . TYR A 1 144 ? 16.239 53.336 -4.484 1.00 26.25 ? ? ? ? ? ? 124 TYR A CB 1
< ATOM 930 C CG . TYR A 1 144 ? 16.099 54.644 -5.209 1.00 30.03 ? ? ? ? ? ? 124 TYR A CG 1
< ATOM 931 C CD1 . TYR A 1 144 ? 16.779 54.883 -6.412 1.00 30.50 ? ? ? ? ? ? 124 TYR A CD1 1
< ATOM 932 C CD2 . TYR A 1 144 ? 15.267 55.643 -4.712 1.00 32.35 ? ? ? ? ? ? 124 TYR A CD2 1
< ATOM 933 C CE1 . TYR A 1 144 ? 16.620 56.091 -7.098 1.00 34.66 ? ? ? ? ? ? 124 TYR A CE1 1
< ATOM 934 C CE2 . TYR A 1 144 ? 15.105 56.844 -5.389 1.00 31.46 ? ? ? ? ? ? 124 TYR A CE2 1
< ATOM 935 C CZ . TYR A 1 144 ? 15.776 57.060 -6.572 1.00 33.59 ? ? ? ? ? ? 124 TYR A CZ 1
< ATOM 936 O OH . TYR A 1 144 ? 15.584 58.254 -7.231 1.00 40.58 ? ? ? ? ? ? 124 TYR A OH 1
< ATOM 937 N N . CYS A 1 145 ? 17.435 50.443 -5.064 1.00 24.16 ? ? ? ? ? ? 125 CYS A N 1
< ATOM 938 C CA . CYS A 1 145 ? 18.130 49.336 -4.431 1.00 22.75 ? ? ? ? ? ? 125 CYS A CA 1
< ATOM 939 C C . CYS A 1 145 ? 19.282 50.111 -3.785 1.00 23.68 ? ? ? ? ? ? 125 CYS A C 1
< ATOM 940 O O . CYS A 1 145 ? 20.199 50.576 -4.481 1.00 23.16 ? ? ? ? ? ? 125 CYS A O 1
< ATOM 941 C CB . CYS A 1 145 ? 18.654 48.349 -5.468 1.00 23.57 ? ? ? ? ? ? 125 CYS A CB 1
< ATOM 942 S SG . CYS A 1 145 ? 19.314 46.826 -4.739 1.00 24.29 ? ? ? ? ? ? 125 CYS A SG 1
< ATOM 943 N N . GLY A 1 146 ? 19.192 50.301 -2.472 1.00 23.53 ? ? ? ? ? ? 126 GLY A N 1
< ATOM 944 C CA . GLY A 1 146 ? 20.209 51.049 -1.746 1.00 24.73 ? ? ? ? ? ? 126 GLY A CA 1
< ATOM 945 C C . GLY A 1 146 ? 19.671 52.317 -1.090 1.00 26.07 ? ? ? ? ? ? 126 GLY A C 1
< ATOM 946 O O . GLY A 1 146 ? 19.106 53.190 -1.761 1.00 26.97 ? ? ? ? ? ? 126 GLY A O 1
< ATOM 947 N N . ALA A 1 147 ? 19.844 52.421 0.226 1.00 26.05 ? ? ? ? ? ? 127 ALA A N 1
< ATOM 948 C CA . ALA A 1 147 ? 19.399 53.580 1.003 1.00 27.73 ? ? ? ? ? ? 127 ALA A CA 1
< ATOM 949 C C . ALA A 1 147 ? 20.427 54.723 0.956 1.00 31.43 ? ? ? ? ? ? 127 ALA A C 1
< ATOM 950 O O . ALA A 1 147 ? 20.186 55.821 1.470 1.00 32.55 ? ? ? ? ? ? 127 ALA A O 1
< ATOM 951 C CB . ALA A 1 147 ? 19.164 53.169 2.435 1.00 28.12 ? ? ? ? ? ? 127 ALA A CB 1
< ATOM 952 N N . SER A 1 148 ? 21.582 54.451 0.363 1.00 30.68 ? ? ? ? ? ? 128 SER A N 1
< ATOM 953 C CA . SER A 1 148 ? 22.631 55.449 0.213 1.00 32.71 ? ? ? ? ? ? 128 SER A CA 1
< ATOM 954 C C . SER A 1 148 ? 22.408 56.225 -1.092 1.00 34.07 ? ? ? ? ? ? 128 SER A C 1
< ATOM 955 O O . SER A 1 148 ? 22.368 55.633 -2.169 1.00 34.39 ? ? ? ? ? ? 128 SER A O 1
< ATOM 956 C CB . SER A 1 148 ? 23.997 54.764 0.164 1.00 32.26 ? ? ? ? ? ? 128 SER A CB 1
< ATOM 957 O OG . SER A 1 148 ? 24.950 55.562 -0.524 1.00 32.21 ? ? ? ? ? ? 128 SER A OG 1
< ATOM 958 N N . GLU A 1 149 ? 22.279 57.545 -1.013 1.00 34.76 ? ? ? ? ? ? 129 GLU A N 1
< ATOM 959 C CA . GLU A 1 149 ? 22.075 58.329 -2.231 1.00 36.36 ? ? ? ? ? ? 129 GLU A CA 1
< ATOM 960 C C . GLU A 1 149 ? 23.241 58.217 -3.202 1.00 34.92 ? ? ? ? ? ? 129 GLU A C 1
< ATOM 961 O O . GLU A 1 149 ? 23.041 58.220 -4.417 1.00 34.21 ? ? ? ? ? ? 129 GLU A O 1
< ATOM 962 C CB . GLU A 1 149 ? 21.833 59.800 -1.896 1.00 40.45 ? ? ? ? ? ? 129 GLU A CB 1
< ATOM 963 C CG . GLU A 1 149 ? 20.478 60.059 -1.283 1.00 47.23 ? ? ? ? ? ? 129 GLU A CG 1
< ATOM 964 C CD . GLU A 1 149 ? 20.196 61.541 -1.107 1.00 53.40 ? ? ? ? ? ? 129 GLU A CD 1
< ATOM 965 O OE1 . GLU A 1 149 ? 20.328 62.297 -2.105 1.00 53.66 ? ? ? ? ? ? 129 GLU A OE1 1
< ATOM 966 O OE2 . GLU A 1 149 ? 19.842 61.944 0.027 1.00 55.94 ? ? ? ? ? ? 129 GLU A OE2 1
< ATOM 967 N N . LYS A 1 150 ? 24.455 58.098 -2.666 1.00 33.38 ? ? ? ? ? ? 130 LYS A N 1
< ATOM 968 C CA . LYS A 1 150 ? 25.647 57.989 -3.498 1.00 36.10 ? ? ? ? ? ? 130 LYS A CA 1
< ATOM 969 C C . LYS A 1 150 ? 25.822 56.660 -4.227 1.00 36.84 ? ? ? ? ? ? 130 LYS A C 1
< ATOM 970 O O . LYS A 1 150 ? 26.335 56.638 -5.352 1.00 38.15 ? ? ? ? ? ? 130 LYS A O 1
< ATOM 971 C CB . LYS A 1 150 ? 26.902 58.239 -2.658 1.00 39.04 ? ? ? ? ? ? 130 LYS A CB 1
< ATOM 972 C CG . LYS A 1 150 ? 27.083 59.670 -2.200 1.00 43.97 ? ? ? ? ? ? 130 LYS A CG 1
< ATOM 973 C CD . LYS A 1 150 ? 27.450 60.570 -3.380 1.00 48.36 ? ? ? ? ? ? 130 LYS A CD 1
< ATOM 974 C CE . LYS A 1 150 ? 27.864 61.971 -2.934 1.00 51.34 ? ? ? ? ? ? 130 LYS A CE 1
< ATOM 975 N NZ . LYS A 1 150 ? 28.325 62.812 -4.091 1.00 52.34 ? ? ? ? ? ? 130 LYS A NZ 1
< ATOM 976 N N . HIS A 1 151 ? 25.411 55.558 -3.595 1.00 33.02 ? ? ? ? ? ? 131 HIS A N 1
< ATOM 977 C CA . HIS A 1 151 ? 25.586 54.234 -4.187 1.00 31.53 ? ? ? ? ? ? 131 HIS A CA 1
< ATOM 978 C C . HIS A 1 151 ? 24.308 53.405 -4.218 1.00 34.25 ? ? ? ? ? ? 131 HIS A C 1
< ATOM 979 O O . HIS A 1 151 ? 24.186 52.404 -3.505 1.00 37.14 ? ? ? ? ? ? 131 HIS A O 1
< ATOM 980 C CB . HIS A 1 151 ? 26.646 53.462 -3.409 1.00 27.73 ? ? ? ? ? ? 131 HIS A CB 1
< ATOM 981 C CG . HIS A 1 151 ? 27.937 54.199 -3.265 1.00 25.96 ? ? ? ? ? ? 131 HIS A CG 1
< ATOM 982 N ND1 . HIS A 1 151 ? 28.830 54.351 -4.307 1.00 27.54 ? ? ? ? ? ? 131 HIS A ND1 1
< ATOM 983 C CD2 . HIS A 1 151 ? 28.477 54.846 -2.209 1.00 25.09 ? ? ? ? ? ? 131 HIS A CD2 1
< ATOM 984 C CE1 . HIS A 1 151 ? 29.866 55.058 -3.894 1.00 24.83 ? ? ? ? ? ? 131 HIS A CE1 1
< ATOM 985 N NE2 . HIS A 1 151 ? 29.678 55.373 -2.625 1.00 25.70 ? ? ? ? ? ? 131 HIS A NE2 1
< ATOM 986 N N . ARG A 1 152 ? 23.350 53.830 -5.022 1.00 33.89 ? ? ? ? ? ? 132 ARG A N 1
< ATOM 987 C CA . ARG A 1 152 ? 22.097 53.102 -5.139 1.00 33.75 ? ? ? ? ? ? 132 ARG A CA 1
< ATOM 988 C C . ARG A 1 152 ? 21.830 52.911 -6.622 1.00 34.33 ? ? ? ? ? ? 132 ARG A C 1
< ATOM 989 O O . ARG A 1 152 ? 22.462 53.552 -7.462 1.00 35.92 ? ? ? ? ? ? 132 ARG A O 1
< ATOM 990 C CB . ARG A 1 152 ? 20.961 53.879 -4.475 1.00 33.74 ? ? ? ? ? ? 132 ARG A CB 1
< ATOM 991 C CG . ARG A 1 152 ? 20.698 55.278 -5.056 1.00 36.51 ? ? ? ? ? ? 132 ARG A CG 1
< ATOM 992 C CD . ARG A 1 152 ? 19.615 55.992 -4.258 1.00 36.58 ? ? ? ? ? ? 132 ARG A CD 1
< ATOM 993 N NE . ARG A 1 152 ? 19.321 57.334 -4.774 1.00 39.11 ? ? ? ? ? ? 132 ARG A NE 1
< ATOM 994 C CZ . ARG A 1 152 ? 18.462 58.182 -4.213 1.00 40.30 ? ? ? ? ? ? 132 ARG A CZ 1
< ATOM 995 N NH1 . ARG A 1 152 ? 17.802 57.840 -3.114 1.00 38.54 ? ? ? ? ? ? 132 ARG A NH1 1
< ATOM 996 N NH2 . ARG A 1 152 ? 18.258 59.379 -4.749 1.00 43.11 ? ? ? ? ? ? 132 ARG A NH2 1
< ATOM 997 N N . ILE A 1 153 ? 20.929 51.999 -6.941 1.00 32.38 ? ? ? ? ? ? 133 ILE A N 1
< ATOM 998 C CA . ILE A 1 153 ? 20.554 51.731 -8.317 1.00 31.65 ? ? ? ? ? ? 133 ILE A CA 1
< ATOM 999 C C . ILE A 1 153 ? 19.049 51.982 -8.405 1.00 30.72 ? ? ? ? ? ? 133 ILE A C 1
< ATOM 1000 O O . ILE A 1 153 ? 18.274 51.374 -7.657 1.00 26.57 ? ? ? ? ? ? 133 ILE A O 1
< ATOM 1001 C CB . ILE A 1 153 ? 20.809 50.253 -8.710 1.00 33.46 ? ? ? ? ? ? 133 ILE A CB 1
< ATOM 1002 C CG1 . ILE A 1 153 ? 22.312 49.959 -8.760 1.00 36.33 ? ? ? ? ? ? 133 ILE A CG1 1
< ATOM 1003 C CG2 . ILE A 1 153 ? 20.181 49.953 -10.081 1.00 35.20 ? ? ? ? ? ? 133 ILE A CG2 1
< ATOM 1004 C CD1 . ILE A 1 153 ? 22.603 48.513 -9.085 1.00 37.03 ? ? ? ? ? ? 133 ILE A CD1 1
< ATOM 1005 N N . GLY A 1 154 ? 18.655 52.903 -9.285 1.00 29.56 ? ? ? ? ? ? 134 GLY A N 1
< ATOM 1006 C CA . GLY A 1 154 ? 17.244 53.182 -9.486 1.00 30.27 ? ? ? ? ? ? 134 GLY A CA 1
< ATOM 1007 C C . GLY A 1 154 ? 16.743 52.032 -10.333 1.00 30.40 ? ? ? ? ? ? 134 GLY A C 1
< ATOM 1008 O O . GLY A 1 154 ? 17.275 51.769 -11.417 1.00 31.30 ? ? ? ? ? ? 134 GLY A O 1
< ATOM 1009 N N . VAL A 1 155 ? 15.733 51.326 -9.850 1.00 29.61 ? ? ? ? ? ? 135 VAL A N 1
< ATOM 1010 C CA . VAL A 1 155 ? 15.221 50.196 -10.607 1.00 29.67 ? ? ? ? ? ? 135 VAL A CA 1
< ATOM 1011 C C . VAL A 1 155 ? 13.797 50.448 -11.103 1.00 30.62 ? ? ? ? ? ? 135 VAL A C 1
< ATOM 1012 O O . VAL A 1 155 ? 12.965 50.987 -10.374 1.00 26.88 ? ? ? ? ? ? 135 VAL A O 1
< ATOM 1013 C CB . VAL A 1 155 ? 15.228 48.890 -9.753 1.00 32.84 ? ? ? ? ? ? 135 VAL A CB 1
< ATOM 1014 C CG1 . VAL A 1 155 ? 16.653 48.557 -9.275 1.00 32.33 ? ? ? ? ? ? 135 VAL A CG1 1
< ATOM 1015 C CG2 . VAL A 1 155 ? 14.333 49.039 -8.568 1.00 35.80 ? ? ? ? ? ? 135 VAL A CG2 1
< ATOM 1016 N N . ARG A 1 156 ? 13.545 50.080 -12.356 1.00 29.60 ? ? ? ? ? ? 136 ARG A N 1
< ATOM 1017 C CA . ARG A 1 156 ? 12.220 50.204 -12.946 1.00 31.02 ? ? ? ? ? ? 136 ARG A CA 1
< ATOM 1018 C C . ARG A 1 156 ? 11.848 48.799 -13.365 1.00 31.29 ? ? ? ? ? ? 136 ARG A C 1
< ATOM 1019 O O . ARG A 1 156 ? 12.573 48.164 -14.144 1.00 31.91 ? ? ? ? ? ? 136 ARG A O 1
< ATOM 1020 C CB . ARG A 1 156 ? 12.227 51.106 -14.185 1.00 32.37 ? ? ? ? ? ? 136 ARG A CB 1
< ATOM 1021 C CG . ARG A 1 156 ? 10.909 51.037 -14.981 1.00 32.12 ? ? ? ? ? ? 136 ARG A CG 1
< ATOM 1022 C CD . ARG A 1 156 ? 10.964 51.971 -16.174 1.00 35.05 ? ? ? ? ? ? 136 ARG A CD 1
< ATOM 1023 N NE . ARG A 1 156 ? 11.008 53.371 -15.760 1.00 34.93 ? ? ? ? ? ? 136 ARG A NE 1
< ATOM 1024 C CZ . ARG A 1 156 ? 11.657 54.322 -16.423 1.00 38.08 ? ? ? ? ? ? 136 ARG A CZ 1
< ATOM 1025 N NH1 . ARG A 1 156 ? 12.320 54.017 -17.532 1.00 40.12 ? ? ? ? ? ? 136 ARG A NH1 1
< ATOM 1026 N NH2 . ARG A 1 156 ? 11.649 55.573 -15.978 1.00 37.86 ? ? ? ? ? ? 136 ARG A NH2 1
< ATOM 1027 N N . MET A 1 157 ? 10.734 48.293 -12.840 1.00 30.69 ? ? ? ? ? ? 137 MET A N 1
< ATOM 1028 C CA . MET A 1 157 ? 10.308 46.949 -13.196 1.00 30.36 ? ? ? ? ? ? 137 MET A CA 1
< ATOM 1029 C C . MET A 1 157 ? 9.005 47.054 -13.960 1.00 30.57 ? ? ? ? ? ? 137 MET A C 1
< ATOM 1030 O O . MET A 1 157 ? 8.118 47.806 -13.572 1.00 30.84 ? ? ? ? ? ? 137 MET A O 1
< ATOM 1031 C CB . MET A 1 157 ? 10.112 46.105 -11.938 1.00 31.80 ? ? ? ? ? ? 137 MET A CB 1
< ATOM 1032 C CG . MET A 1 157 ? 9.887 44.625 -12.195 1.00 35.16 ? ? ? ? ? ? 137 MET A CG 1
< ATOM 1033 S SD . MET A 1 157 ? 8.160 44.245 -12.531 1.00 41.48 ? ? ? ? ? ? 137 MET A SD 1
< ATOM 1034 C CE . MET A 1 157 ? 7.397 44.869 -11.043 1.00 39.76 ? ? ? ? ? ? 137 MET A CE 1
< ATOM 1035 N N . VAL A 1 158 ? 8.909 46.299 -15.047 1.00 31.17 ? ? ? ? ? ? 138 VAL A N 1
< ATOM 1036 C CA . VAL A 1 158 ? 7.714 46.289 -15.883 1.00 30.42 ? ? ? ? ? ? 138 VAL A CA 1
< ATOM 1037 C C . VAL A 1 158 ? 7.122 44.888 -15.838 1.00 30.62 ? ? ? ? ? ? 138 VAL A C 1
< ATOM 1038 O O . VAL A 1 158 ? 7.821 43.894 -16.056 1.00 29.49 ? ? ? ? ? ? 138 VAL A O 1
< ATOM 1039 C CB . VAL A 1 158 ? 8.058 46.635 -17.339 1.00 31.94 ? ? ? ? ? ? 138 VAL A CB 1
< ATOM 1040 C CG1 . VAL A 1 158 ? 6.768 46.829 -18.163 1.00 29.95 ? ? ? ? ? ? 138 VAL A CG1 1
< ATOM 1041 C CG2 . VAL A 1 158 ? 8.903 47.883 -17.372 1.00 32.01 ? ? ? ? ? ? 138 VAL A CG2 1
< ATOM 1042 N N . THR A 1 159 ? 5.830 44.809 -15.551 1.00 31.83 ? ? ? ? ? ? 139 THR A N 1
< ATOM 1043 C CA . THR A 1 159 ? 5.170 43.521 -15.468 1.00 33.21 ? ? ? ? ? ? 139 THR A CA 1
< ATOM 1044 C C . THR A 1 159 ? 3.715 43.624 -15.875 1.00 33.33 ? ? ? ? ? ? 139 THR A C 1
< ATOM 1045 O O . THR A 1 159 ? 3.150 44.716 -15.903 1.00 32.33 ? ? ? ? ? ? 139 THR A O 1
< ATOM 1046 C CB . THR A 1 159 ? 5.227 42.965 -14.039 1.00 35.25 ? ? ? ? ? ? 139 THR A CB 1
< ATOM 1047 O OG1 . THR A 1 159 ? 4.601 41.678 -14.010 1.00 38.79 ? ? ? ? ? ? 139 THR A OG1 1
< ATOM 1048 C CG2 . THR A 1 159 ? 4.496 43.893 -13.072 1.00 34.76 ? ? ? ? ? ? 139 THR A CG2 1
< ATOM 1049 N N . GLU A 1 160 ? 3.122 42.479 -16.199 1.00 34.02 ? ? ? ? ? ? 140 GLU A N 1
< ATOM 1050 C CA . GLU A 1 160 ? 1.713 42.428 -16.582 1.00 37.00 ? ? ? ? ? ? 140 GLU A CA 1
< ATOM 1051 C C . GLU A 1 160 ? 0.893 41.789 -15.453 1.00 37.08 ? ? ? ? ? ? 140 GLU A C 1
< ATOM 1052 O O . GLU A 1 160 ? -0.324 41.597 -15.583 1.00 35.86 ? ? ? ? ? ? 140 GLU A O 1
< ATOM 1053 C CB . GLU A 1 160 ? 1.531 41.652 -17.911 1.00 39.68 ? ? ? ? ? ? 140 GLU A CB 1
< ATOM 1054 C CG . GLU A 1 160 ? 2.003 40.206 -17.924 1.00 42.54 ? ? ? ? ? ? 140 GLU A CG 1
< ATOM 1055 C CD . GLU A 1 160 ? 1.737 39.517 -19.264 1.00 45.32 ? ? ? ? ? ? 140 GLU A CD 1
< ATOM 1056 O OE1 . GLU A 1 160 ? 0.575 39.556 -19.731 1.00 44.39 ? ? ? ? ? ? 140 GLU A OE1 1
< ATOM 1057 O OE2 . GLU A 1 160 ? 2.679 38.931 -19.848 1.00 44.63 ? ? ? ? ? ? 140 GLU A OE2 1
< ATOM 1058 N N . VAL A 1 161 ? 1.568 41.479 -14.341 1.00 35.16 ? ? ? ? ? ? 141 VAL A N 1
< ATOM 1059 C CA . VAL A 1 161 ? 0.931 40.869 -13.169 1.00 35.52 ? ? ? ? ? ? 141 VAL A CA 1
< ATOM 1060 C C . VAL A 1 161 ? 1.022 41.798 -11.951 1.00 35.99 ? ? ? ? ? ? 141 VAL A C 1
< ATOM 1061 O O . VAL A 1 161 ? 2.124 42.074 -11.452 1.00 35.49 ? ? ? ? ? ? 141 VAL A O 1
< ATOM 1062 C CB . VAL A 1 161 ? 1.603 39.539 -12.808 1.00 36.47 ? ? ? ? ? ? 141 VAL A CB 1
< ATOM 1063 C CG1 . VAL A 1 161 ? 0.837 38.868 -11.684 1.00 37.75 ? ? ? ? ? ? 141 VAL A CG1 1
< ATOM 1064 C CG2 . VAL A 1 161 ? 1.676 38.644 -14.035 1.00 36.58 ? ? ? ? ? ? 141 VAL A CG2 1
< ATOM 1065 N N . ALA A 1 162 ? -0.129 42.254 -11.454 1.00 32.63 ? ? ? ? ? ? 142 ALA A N 1
< ATOM 1066 C CA . ALA A 1 162 ? -0.156 43.186 -10.327 1.00 32.03 ? ? ? ? ? ? 142 ALA A CA 1
< ATOM 1067 C C . ALA A 1 162 ? 0.614 42.784 -9.065 1.00 31.88 ? ? ? ? ? ? 142 ALA A C 1
< ATOM 1068 O O . ALA A 1 162 ? 1.285 43.637 -8.458 1.00 30.39 ? ? ? ? ? ? 142 ALA A O 1
< ATOM 1069 C CB . ALA A 1 162 ? -1.599 43.520 -9.954 1.00 32.65 ? ? ? ? ? ? 142 ALA A CB 1
< ATOM 1070 N N . TRP A 1 163 ? 0.532 41.517 -8.654 1.00 28.50 ? ? ? ? ? ? 143 TRP A N 1
< ATOM 1071 C CA . TRP A 1 163 ? 1.241 41.143 -7.434 1.00 31.92 ? ? ? ? ? ? 143 TRP A CA 1
< ATOM 1072 C C . TRP A 1 163 ? 2.757 41.193 -7.594 1.00 29.53 ? ? ? ? ? ? 143 TRP A C 1
< ATOM 1073 O O . TRP A 1 163 ? 3.475 41.323 -6.609 1.00 30.65 ? ? ? ? ? ? 143 TRP A O 1
< ATOM 1074 C CB . TRP A 1 163 ? 0.784 39.777 -6.879 1.00 29.06 ? ? ? ? ? ? 143 TRP A CB 1
< ATOM 1075 C CG . TRP A 1 163 ? 1.118 38.515 -7.647 1.00 31.86 ? ? ? ? ? ? 143 TRP A CG 1
< ATOM 1076 C CD1 . TRP A 1 163 ? 0.234 37.709 -8.326 1.00 31.46 ? ? ? ? ? ? 143 TRP A CD1 1
< ATOM 1077 C CD2 . TRP A 1 163 ? 2.372 37.814 -7.651 1.00 32.36 ? ? ? ? ? ? 143 TRP A CD2 1
< ATOM 1078 N NE1 . TRP A 1 163 ? 0.856 36.550 -8.730 1.00 32.46 ? ? ? ? ? ? 143 TRP A NE1 1
< ATOM 1079 C CE2 . TRP A 1 163 ? 2.166 36.586 -8.332 1.00 31.97 ? ? ? ? ? ? 143 TRP A CE2 1
< ATOM 1080 C CE3 . TRP A 1 163 ? 3.646 38.097 -7.139 1.00 33.69 ? ? ? ? ? ? 143 TRP A CE3 1
< ATOM 1081 C CZ2 . TRP A 1 163 ? 3.190 35.647 -8.513 1.00 31.75 ? ? ? ? ? ? 143 TRP A CZ2 1
< ATOM 1082 C CZ3 . TRP A 1 163 ? 4.668 37.153 -7.322 1.00 32.64 ? ? ? ? ? ? 143 TRP A CZ3 1
< ATOM 1083 C CH2 . TRP A 1 163 ? 4.429 35.948 -8.001 1.00 32.37 ? ? ? ? ? ? 143 TRP A CH2 1
< ATOM 1084 N N . GLN A 1 164 ? 3.247 41.111 -8.825 1.00 29.84 ? ? ? ? ? ? 144 GLN A N 1
< ATOM 1085 C CA . GLN A 1 164 ? 4.690 41.205 -9.028 1.00 30.40 ? ? ? ? ? ? 144 GLN A CA 1
< ATOM 1086 C C . GLN A 1 164 ? 5.089 42.665 -8.794 1.00 30.40 ? ? ? ? ? ? 144 GLN A C 1
< ATOM 1087 O O . GLN A 1 164 ? 6.169 42.951 -8.269 1.00 31.00 ? ? ? ? ? ? 144 GLN A O 1
< ATOM 1088 C CB . GLN A 1 164 ? 5.075 40.732 -10.428 1.00 30.02 ? ? ? ? ? ? 144 GLN A CB 1
< ATOM 1089 C CG . GLN A 1 164 ? 4.905 39.236 -10.607 1.00 32.18 ? ? ? ? ? ? 144 GLN A CG 1
< ATOM 1090 C CD . GLN A 1 164 ? 5.329 38.753 -11.977 1.00 34.45 ? ? ? ? ? ? 144 GLN A CD 1
< ATOM 1091 O OE1 . GLN A 1 164 ? 5.158 39.457 -12.973 1.00 36.78 ? ? ? ? ? ? 144 GLN A OE1 1
< ATOM 1092 N NE2 . GLN A 1 164 ? 5.870 37.542 -12.038 1.00 34.47 ? ? ? ? ? ? 144 GLN A NE2 1
< ATOM 1093 N N . ALA A 1 165 ? 4.207 43.592 -9.156 1.00 29.72 ? ? ? ? ? ? 145 ALA A N 1
< ATOM 1094 C CA . ALA A 1 165 ? 4.465 45.004 -8.919 1.00 27.32 ? ? ? ? ? ? 145 ALA A CA 1
< ATOM 1095 C C . ALA A 1 165 ? 4.478 45.223 -7.398 1.00 29.27 ? ? ? ? ? ? 145 ALA A C 1
< ATOM 1096 O O . ALA A 1 165 ? 5.311 45.975 -6.871 1.00 27.62 ? ? ? ? ? ? 145 ALA A O 1
< ATOM 1097 C CB . ALA A 1 165 ? 3.378 45.873 -9.577 1.00 26.52 ? ? ? ? ? ? 145 ALA A CB 1
< ATOM 1098 N N . HIS A 1 166 ? 3.554 44.558 -6.698 1.00 27.48 ? ? ? ? ? ? 146 HIS A N 1
< ATOM 1099 C CA . HIS A 1 166 ? 3.440 44.651 -5.235 1.00 29.05 ? ? ? ? ? ? 146 HIS A CA 1
< ATOM 1100 C C . HIS A 1 166 ? 4.739 44.143 -4.566 1.00 28.20 ? ? ? ? ? ? 146 HIS A C 1
< ATOM 1101 O O . HIS A 1 166 ? 5.250 44.747 -3.616 1.00 27.80 ? ? ? ? ? ? 146 HIS A O 1
< ATOM 1102 C CB . HIS A 1 166 ? 2.220 43.822 -4.773 1.00 28.67 ? ? ? ? ? ? 146 HIS A CB 1
< ATOM 1103 C CG . HIS A 1 166 ? 1.938 43.897 -3.301 1.00 29.33 ? ? ? ? ? ? 146 HIS A CG 1
< ATOM 1104 N ND1 . HIS A 1 166 ? 0.871 43.244 -2.718 1.00 29.56 ? ? ? ? ? ? 146 HIS A ND1 1
< ATOM 1105 C CD2 . HIS A 1 166 ? 2.582 44.539 -2.296 1.00 26.58 ? ? ? ? ? ? 146 HIS A CD2 1
< ATOM 1106 C CE1 . HIS A 1 166 ? 0.870 43.479 -1.417 1.00 29.83 ? ? ? ? ? ? 146 HIS A CE1 1
< ATOM 1107 N NE2 . HIS A 1 166 ? 1.898 44.261 -1.135 1.00 30.06 ? ? ? ? ? ? 146 HIS A NE2 1
< ATOM 1108 N N . PHE A 1 167 ? 5.272 43.037 -5.073 1.00 28.03 ? ? ? ? ? ? 147 PHE A N 1
< ATOM 1109 C CA . PHE A 1 167 ? 6.504 42.475 -4.529 1.00 28.45 ? ? ? ? ? ? 147 PHE A CA 1
< ATOM 1110 C C . PHE A 1 167 ? 7.613 43.524 -4.594 1.00 28.39 ? ? ? ? ? ? 147 PHE A C 1
< ATOM 1111 O O . PHE A 1 167 ? 8.321 43.753 -3.607 1.00 28.86 ? ? ? ? ? ? 147 PHE A O 1
< ATOM 1112 C CB . PHE A 1 167 ? 6.912 41.225 -5.317 1.00 26.78 ? ? ? ? ? ? 147 PHE A CB 1
< ATOM 1113 C CG . PHE A 1 167 ? 8.195 40.598 -4.832 1.00 28.40 ? ? ? ? ? ? 147 PHE A CG 1
< ATOM 1114 C CD1 . PHE A 1 167 ? 9.431 41.077 -5.265 1.00 28.68 ? ? ? ? ? ? 147 PHE A CD1 1
< ATOM 1115 C CD2 . PHE A 1 167 ? 8.157 39.542 -3.930 1.00 29.09 ? ? ? ? ? ? 147 PHE A CD2 1
< ATOM 1116 C CE1 . PHE A 1 167 ? 10.619 40.495 -4.791 1.00 29.61 ? ? ? ? ? ? 147 PHE A CE1 1
< ATOM 1117 C CE2 . PHE A 1 167 ? 9.331 38.958 -3.452 1.00 30.20 ? ? ? ? ? ? 147 PHE A CE2 1
< ATOM 1118 C CZ . PHE A 1 167 ? 10.561 39.439 -3.885 1.00 28.73 ? ? ? ? ? ? 147 PHE A CZ 1
< ATOM 1119 N N . VAL A 1 168 ? 7.744 44.180 -5.741 1.00 27.42 ? ? ? ? ? ? 148 VAL A N 1
< ATOM 1120 C CA . VAL A 1 168 ? 8.769 45.210 -5.907 1.00 27.01 ? ? ? ? ? ? 148 VAL A CA 1
< ATOM 1121 C C . VAL A 1 168 ? 8.504 46.444 -5.041 1.00 28.00 ? ? ? ? ? ? 148 VAL A C 1
< ATOM 1122 O O . VAL A 1 168 ? 9.446 47.066 -4.523 1.00 26.23 ? ? ? ? ? ? 148 VAL A O 1
< ATOM 1123 C CB . VAL A 1 168 ? 8.897 45.598 -7.402 1.00 26.56 ? ? ? ? ? ? 148 VAL A CB 1
< ATOM 1124 C CG1 . VAL A 1 168 ? 9.719 46.868 -7.570 1.00 25.96 ? ? ? ? ? ? 148 VAL A CG1 1
< ATOM 1125 C CG2 . VAL A 1 168 ? 9.558 44.450 -8.144 1.00 30.48 ? ? ? ? ? ? 148 VAL A CG2 1
< ATOM 1126 N N . LYS A 1 169 ? 7.233 46.809 -4.861 1.00 27.00 ? ? ? ? ? ? 149 LYS A N 1
< ATOM 1127 C CA . LYS A 1 169 ? 6.930 47.969 -4.020 1.00 25.42 ? ? ? ? ? ? 149 LYS A CA 1
< ATOM 1128 C C . LYS A 1 169 ? 7.358 47.651 -2.581 1.00 24.48 ? ? ? ? ? ? 149 LYS A C 1
< ATOM 1129 O O . LYS A 1 169 ? 7.791 48.532 -1.838 1.00 25.52 ? ? ? ? ? ? 149 LYS A O 1
< ATOM 1130 C CB . LYS A 1 169 ? 5.421 48.307 -4.052 1.00 26.83 ? ? ? ? ? ? 149 LYS A CB 1
< ATOM 1131 C CG . LYS A 1 169 ? 5.089 49.653 -3.398 1.00 28.40 ? ? ? ? ? ? 149 LYS A CG 1
< ATOM 1132 C CD . LYS A 1 169 ? 3.555 49.911 -3.336 1.00 26.39 ? ? ? ? ? ? 149 LYS A CD 1
< ATOM 1133 C CE . LYS A 1 169 ? 3.240 51.240 -2.655 1.00 28.66 ? ? ? ? ? ? 149 LYS A CE 1
< ATOM 1134 N NZ . LYS A 1 169 ? 3.613 52.426 -3.500 1.00 27.02 ? ? ? ? ? ? 149 LYS A NZ 1
< ATOM 1135 N N . ASN A 1 170 ? 7.224 46.385 -2.194 1.00 21.89 ? ? ? ? ? ? 150 ASN A N 1
< ATOM 1136 C CA . ASN A 1 170 ? 7.596 45.944 -0.854 1.00 24.26 ? ? ? ? ? ? 150 ASN A CA 1
< ATOM 1137 C C . ASN A 1 170 ? 9.114 45.863 -0.679 1.00 24.68 ? ? ? ? ? ? 150 ASN A C 1
< ATOM 1138 O O . ASN A 1 170 ? 9.674 46.374 0.292 1.00 25.82 ? ? ? ? ? ? 150 ASN A O 1
< ATOM 1139 C CB . ASN A 1 170 ? 7.077 44.527 -0.571 1.00 23.68 ? ? ? ? ? ? 150 ASN A CB 1
< ATOM 1140 C CG . ASN A 1 170 ? 5.590 44.478 -0.239 1.00 24.12 ? ? ? ? ? ? 150 ASN A CG 1
< ATOM 1141 O OD1 . ASN A 1 170 ? 4.948 45.503 -0.024 1.00 25.57 ? ? ? ? ? ? 150 ASN A OD1 1
< ATOM 1142 N ND2 . ASN A 1 170 ? 5.054 43.274 -0.169 1.00 24.51 ? ? ? ? ? ? 150 ASN A ND2 1
< ATOM 1143 N N . MET A 1 171 ? 9.757 45.200 -1.634 1.00 25.57 ? ? ? ? ? ? 151 MET A N 1
< ATOM 1144 C CA . MET A 1 171 ? 11.187 44.912 -1.537 1.00 25.32 ? ? ? ? ? ? 151 MET A CA 1
< ATOM 1145 C C . MET A 1 171 ? 12.233 45.951 -1.889 1.00 25.31 ? ? ? ? ? ? 151 MET A C 1
< ATOM 1146 O O . MET A 1 171 ? 13.417 45.792 -1.515 1.00 24.42 ? ? ? ? ? ? 151 MET A O 1
< ATOM 1147 C CB . MET A 1 171 ? 11.460 43.598 -2.270 1.00 24.55 ? ? ? ? ? ? 151 MET A CB 1
< ATOM 1148 C CG . MET A 1 171 ? 10.678 42.418 -1.650 1.00 24.28 ? ? ? ? ? ? 151 MET A CG 1
< ATOM 1149 S SD . MET A 1 171 ? 10.853 42.303 0.164 1.00 26.83 ? ? ? ? ? ? 151 MET A SD 1
< ATOM 1150 C CE . MET A 1 171 ? 12.712 41.994 0.325 1.00 24.64 ? ? ? ? ? ? 151 MET A CE 1
< ATOM 1151 N N . PHE A 1 172 ? 11.839 46.999 -2.605 1.00 23.78 ? ? ? ? ? ? 152 PHE A N 1
< ATOM 1152 C CA . PHE A 1 172 ? 12.797 48.046 -2.926 1.00 25.77 ? ? ? ? ? ? 152 PHE A CA 1
< ATOM 1153 C C . PHE A 1 172 ? 12.382 49.321 -2.221 1.00 26.14 ? ? ? ? ? ? 152 PHE A C 1
< ATOM 1154 O O . PHE A 1 172 ? 11.252 49.433 -1.730 1.00 25.93 ? ? ? ? ? ? 152 PHE A O 1
< ATOM 1155 C CB . PHE A 1 172 ? 12.933 48.216 -4.440 1.00 24.80 ? ? ? ? ? ? 152 PHE A CB 1
< ATOM 1156 C CG . PHE A 1 172 ? 13.572 47.029 -5.103 1.00 25.23 ? ? ? ? ? ? 152 PHE A CG 1
< ATOM 1157 C CD1 . PHE A 1 172 ? 12.815 45.910 -5.439 1.00 27.32 ? ? ? ? ? ? 152 PHE A CD1 1
< ATOM 1158 C CD2 . PHE A 1 172 ? 14.950 46.988 -5.309 1.00 27.91 ? ? ? ? ? ? 152 PHE A CD2 1
< ATOM 1159 C CE1 . PHE A 1 172 ? 13.421 44.756 -5.978 1.00 28.23 ? ? ? ? ? ? 152 PHE A CE1 1
< ATOM 1160 C CE2 . PHE A 1 172 ? 15.566 45.840 -5.843 1.00 26.53 ? ? ? ? ? ? 152 PHE A CE2 1
< ATOM 1161 C CZ . PHE A 1 172 ? 14.799 44.725 -6.176 1.00 27.72 ? ? ? ? ? ? 152 PHE A CZ 1
< ATOM 1162 N N . ILE A 1 173 ? 13.302 50.268 -2.114 1.00 26.32 ? ? ? ? ? ? 153 ILE A N 1
< ATOM 1163 C CA . ILE A 1 173 ? 13.005 51.503 -1.412 1.00 25.54 ? ? ? ? ? ? 153 ILE A CA 1
< ATOM 1164 C C . ILE A 1 173 ? 12.027 52.360 -2.226 1.00 28.06 ? ? ? ? ? ? 153 ILE A C 1
< ATOM 1165 O O . ILE A 1 173 ? 12.241 52.640 -3.411 1.00 26.93 ? ? ? ? ? ? 153 ILE A O 1
< ATOM 1166 C CB . ILE A 1 173 ? 14.327 52.239 -1.072 1.00 27.78 ? ? ? ? ? ? 153 ILE A CB 1
< ATOM 1167 C CG1 . ILE A 1 173 ? 15.152 51.349 -0.121 1.00 27.95 ? ? ? ? ? ? 153 ILE A CG1 1
< ATOM 1168 C CG2 . ILE A 1 173 ? 14.055 53.565 -0.389 1.00 28.72 ? ? ? ? ? ? 153 ILE A CG2 1
< ATOM 1169 C CD1 . ILE A 1 173 ? 16.580 51.824 0.091 1.00 29.56 ? ? ? ? ? ? 153 ILE A CD1 1
< ATOM 1170 N N . ARG A 1 174 ? 10.929 52.728 -1.572 1.00 28.25 ? ? ? ? ? ? 154 ARG A N 1
< ATOM 1171 C CA . ARG A 1 174 ? 9.853 53.509 -2.184 1.00 29.90 ? ? ? ? ? ? 154 ARG A CA 1
< ATOM 1172 C C . ARG A 1 174 ? 10.257 54.988 -2.213 1.00 31.57 ? ? ? ? ? ? 154 ARG A C 1
< ATOM 1173 O O . ARG A 1 174 ? 10.366 55.636 -1.170 1.00 30.64 ? ? ? ? ? ? 154 ARG A O 1
< ATOM 1174 C CB . ARG A 1 174 ? 8.566 53.267 -1.371 1.00 30.03 ? ? ? ? ? ? 154 ARG A CB 1
< ATOM 1175 C CG . ARG A 1 174 ? 8.112 51.777 -1.401 1.00 30.92 ? ? ? ? ? ? 154 ARG A CG 1
< ATOM 1176 C CD . ARG A 1 174 ? 7.105 51.426 -0.294 1.00 30.83 ? ? ? ? ? ? 154 ARG A CD 1
< ATOM 1177 N NE . ARG A 1 174 ? 7.737 51.388 1.028 1.00 29.30 ? ? ? ? ? ? 154 ARG A NE 1
< ATOM 1178 C CZ . ARG A 1 174 ? 8.496 50.383 1.477 1.00 28.19 ? ? ? ? ? ? 154 ARG A CZ 1
< ATOM 1179 N NH1 . ARG A 1 174 ? 8.720 49.309 0.724 1.00 25.32 ? ? ? ? ? ? 154 ARG A NH1 1
< ATOM 1180 N NH2 . ARG A 1 174 ? 9.057 50.460 2.678 1.00 27.42 ? ? ? ? ? ? 154 ARG A NH2 1
< ATOM 1181 N N . PRO A 1 175 ? 10.488 55.536 -3.416 1.00 32.35 ? ? ? ? ? ? 155 PRO A N 1
< ATOM 1182 C CA . PRO A 1 175 ? 10.898 56.935 -3.596 1.00 35.68 ? ? ? ? ? ? 155 PRO A CA 1
< ATOM 1183 C C . PRO A 1 175 ? 9.894 57.966 -3.111 1.00 38.84 ? ? ? ? ? ? 155 PRO A C 1
< ATOM 1184 O O . PRO A 1 175 ? 8.684 57.724 -3.134 1.00 36.29 ? ? ? ? ? ? 155 PRO A O 1
< ATOM 1185 C CB . PRO A 1 175 ? 11.100 57.055 -5.104 1.00 35.78 ? ? ? ? ? ? 155 PRO A CB 1
< ATOM 1186 C CG . PRO A 1 175 ? 11.268 55.639 -5.579 1.00 34.90 ? ? ? ? ? ? 155 PRO A CG 1
< ATOM 1187 C CD . PRO A 1 175 ? 10.298 54.881 -4.722 1.00 34.60 ? ? ? ? ? ? 155 PRO A CD 1
< ATOM 1188 N N . THR A 1 176 ? 10.404 59.119 -2.687 1.00 42.88 ? ? ? ? ? ? 156 THR A N 1
< ATOM 1189 C CA . THR A 1 176 ? 9.537 60.211 -2.247 1.00 47.73 ? ? ? ? ? ? 156 THR A CA 1
< ATOM 1190 C C . THR A 1 176 ? 8.967 60.830 -3.519 1.00 50.21 ? ? ? ? ? ? 156 THR A C 1
< ATOM 1191 O O . THR A 1 176 ? 9.447 60.552 -4.622 1.00 49.96 ? ? ? ? ? ? 156 THR A O 1
< ATOM 1192 C CB . THR A 1 176 ? 10.316 61.313 -1.482 1.00 48.16 ? ? ? ? ? ? 156 THR A CB 1
< ATOM 1193 O OG1 . THR A 1 176 ? 11.321 61.878 -2.335 1.00 48.49 ? ? ? ? ? ? 156 THR A OG1 1
< ATOM 1194 C CG2 . THR A 1 176 ? 10.976 60.743 -0.240 1.00 48.53 ? ? ? ? ? ? 156 THR A CG2 1
< ATOM 1195 N N . ASP A 1 177 ? 7.941 61.660 -3.370 1.00 53.42 ? ? ? ? ? ? 157 ASP A N 1
< ATOM 1196 C CA . ASP A 1 177 ? 7.325 62.311 -4.518 1.00 55.32 ? ? ? ? ? ? 157 ASP A CA 1
< ATOM 1197 C C . ASP A 1 177 ? 8.394 63.108 -5.266 1.00 55.33 ? ? ? ? ? ? 157 ASP A C 1
< ATOM 1198 O O . ASP A 1 177 ? 8.447 63.091 -6.495 1.00 55.94 ? ? ? ? ? ? 157 ASP A O 1
< ATOM 1199 C CB . ASP A 1 177 ? 6.206 63.240 -4.043 1.00 58.59 ? ? ? ? ? ? 157 ASP A CB 1
< ATOM 1200 C CG . ASP A 1 177 ? 5.110 62.498 -3.299 1.00 61.82 ? ? ? ? ? ? 157 ASP A CG 1
< ATOM 1201 O OD1 . ASP A 1 177 ? 4.232 61.910 -3.967 1.00 63.10 ? ? ? ? ? ? 157 ASP A OD1 1
< ATOM 1202 O OD2 . ASP A 1 177 ? 5.138 62.492 -2.046 1.00 64.16 ? ? ? ? ? ? 157 ASP A OD2 1
< ATOM 1203 N N . GLU A 1 178 ? 9.253 63.792 -4.515 1.00 54.85 ? ? ? ? ? ? 158 GLU A N 1
< ATOM 1204 C CA . GLU A 1 178 ? 10.321 64.586 -5.111 1.00 54.83 ? ? ? ? ? ? 158 GLU A CA 1
< ATOM 1205 C C . GLU A 1 178 ? 11.225 63.706 -5.968 1.00 54.66 ? ? ? ? ? ? 158 GLU A C 1
< ATOM 1206 O O . GLU A 1 178 ? 11.511 64.026 -7.123 1.00 53.88 ? ? ? ? ? ? 158 GLU A O 1
< ATOM 1207 C CB . GLU A 1 178 ? 11.143 65.269 -4.018 1.00 55.27 ? ? ? ? ? ? 158 GLU A CB 1
< ATOM 1208 N N . GLU A 1 179 ? 11.661 62.588 -5.396 1.00 54.13 ? ? ? ? ? ? 159 GLU A N 1
< ATOM 1209 C CA . GLU A 1 179 ? 12.540 61.662 -6.094 1.00 52.40 ? ? ? ? ? ? 159 GLU A CA 1
< ATOM 1210 C C . GLU A 1 179 ? 11.909 61.113 -7.361 1.00 51.63 ? ? ? ? ? ? 159 GLU A C 1
< ATOM 1211 O O . GLU A 1 179 ? 12.585 60.937 -8.377 1.00 50.75 ? ? ? ? ? ? 159 GLU A O 1
< ATOM 1212 C CB . GLU A 1 179 ? 12.929 60.513 -5.163 1.00 52.71 ? ? ? ? ? ? 159 GLU A CB 1
< ATOM 1213 C CG . GLU A 1 179 ? 13.677 60.975 -3.923 1.00 53.38 ? ? ? ? ? ? 159 GLU A CG 1
< ATOM 1214 C CD . GLU A 1 179 ? 14.144 59.822 -3.064 1.00 55.22 ? ? ? ? ? ? 159 GLU A CD 1
< ATOM 1215 O OE1 . GLU A 1 179 ? 13.295 58.984 -2.690 1.00 53.22 ? ? ? ? ? ? 159 GLU A OE1 1
< ATOM 1216 O OE2 . GLU A 1 179 ? 15.359 59.760 -2.760 1.00 54.86 ? ? ? ? ? ? 159 GLU A OE2 1
< ATOM 1217 N N . LEU A 1 180 ? 10.612 60.843 -7.309 1.00 51.57 ? ? ? ? ? ? 160 LEU A N 1
< ATOM 1218 C CA . LEU A 1 180 ? 9.924 60.313 -8.474 1.00 53.09 ? ? ? ? ? ? 160 LEU A CA 1
< ATOM 1219 C C . LEU A 1 180 ? 9.874 61.306 -9.632 1.00 53.76 ? ? ? ? ? ? 160 LEU A C 1
< ATOM 1220 O O . LEU A 1 180 ? 9.669 60.912 -10.779 1.00 54.67 ? ? ? ? ? ? 160 LEU A O 1
< ATOM 1221 C CB . LEU A 1 180 ? 8.516 59.867 -8.088 1.00 53.63 ? ? ? ? ? ? 160 LEU A CB 1
< ATOM 1222 C CG . LEU A 1 180 ? 8.530 58.579 -7.264 1.00 54.98 ? ? ? ? ? ? 160 LEU A CG 1
< ATOM 1223 C CD1 . LEU A 1 180 ? 7.224 58.424 -6.499 1.00 56.32 ? ? ? ? ? ? 160 LEU A CD1 1
< ATOM 1224 C CD2 . LEU A 1 180 ? 8.781 57.396 -8.196 1.00 54.87 ? ? ? ? ? ? 160 LEU A CD2 1
< ATOM 1225 N N . LYS A 1 181 ? 10.073 62.587 -9.339 1.00 54.24 ? ? ? ? ? ? 161 LYS A N 1
< ATOM 1226 C CA . LYS A 1 181 ? 10.056 63.614 -10.381 1.00 55.32 ? ? ? ? ? ? 161 LYS A CA 1
< ATOM 1227 C C . LYS A 1 181 ? 11.329 63.579 -11.237 1.00 54.72 ? ? ? ? ? ? 161 LYS A C 1
< ATOM 1228 O O . LYS A 1 181 ? 11.287 63.856 -12.438 1.00 56.53 ? ? ? ? ? ? 161 LYS A O 1
< ATOM 1229 C CB . LYS A 1 181 ? 9.881 65.004 -9.751 1.00 54.83 ? ? ? ? ? ? 161 LYS A CB 1
< ATOM 1230 N N . ASN A 1 182 ? 12.456 63.234 -10.620 1.00 53.87 ? ? ? ? ? ? 162 ASN A N 1
< ATOM 1231 C CA . ASN A 1 182 ? 13.729 63.171 -11.337 1.00 52.58 ? ? ? ? ? ? 162 ASN A CA 1
< ATOM 1232 C C . ASN A 1 182 ? 14.292 61.746 -11.387 1.00 51.04 ? ? ? ? ? ? 162 ASN A C 1
< ATOM 1233 O O . ASN A 1 182 ? 15.471 61.546 -11.693 1.00 50.81 ? ? ? ? ? ? 162 ASN A O 1
< ATOM 1234 C CB . ASN A 1 182 ? 14.742 64.109 -10.673 1.00 53.69 ? ? ? ? ? ? 162 ASN A CB 1
< ATOM 1235 N N . PHE A 1 183 ? 13.446 60.760 -11.101 1.00 48.32 ? ? ? ? ? ? 163 PHE A N 1
< ATOM 1236 C CA . PHE A 1 183 ? 13.870 59.365 -11.093 1.00 45.47 ? ? ? ? ? ? 163 PHE A CA 1
< ATOM 1237 C C . PHE A 1 183 ? 14.515 58.899 -12.393 1.00 45.76 ? ? ? ? ? ? 163 PHE A C 1
< ATOM 1238 O O . PHE A 1 183 ? 13.954 59.059 -13.478 1.00 46.56 ? ? ? ? ? ? 163 PHE A O 1
< ATOM 1239 C CB . PHE A 1 183 ? 12.688 58.445 -10.756 1.00 42.13 ? ? ? ? ? ? 163 PHE A CB 1
< ATOM 1240 C CG . PHE A 1 183 ? 13.050 56.977 -10.691 1.00 37.53 ? ? ? ? ? ? 163 PHE A CG 1
< ATOM 1241 C CD1 . PHE A 1 183 ? 13.063 56.192 -11.845 1.00 36.68 ? ? ? ? ? ? 163 PHE A CD1 1
< ATOM 1242 C CD2 . PHE A 1 183 ? 13.391 56.388 -9.477 1.00 35.17 ? ? ? ? ? ? 163 PHE A CD2 1
< ATOM 1243 C CE1 . PHE A 1 183 ? 13.406 54.842 -11.790 1.00 37.74 ? ? ? ? ? ? 163 PHE A CE1 1
< ATOM 1244 C CE2 . PHE A 1 183 ? 13.740 55.037 -9.408 1.00 34.54 ? ? ? ? ? ? 163 PHE A CE2 1
< ATOM 1245 C CZ . PHE A 1 183 ? 13.749 54.263 -10.561 1.00 35.64 ? ? ? ? ? ? 163 PHE A CZ 1
< ATOM 1246 N N . LYS A 1 184 ? 15.706 58.328 -12.264 1.00 44.64 ? ? ? ? ? ? 164 LYS A N 1
< ATOM 1247 C CA . LYS A 1 184 ? 16.434 57.793 -13.401 1.00 43.82 ? ? ? ? ? ? 164 LYS A CA 1
< ATOM 1248 C C . LYS A 1 184 ? 16.518 56.294 -13.180 1.00 42.82 ? ? ? ? ? ? 164 LYS A C 1
< ATOM 1249 O O . LYS A 1 184 ? 16.950 55.838 -12.119 1.00 43.19 ? ? ? ? ? ? 164 LYS A O 1
< ATOM 1250 C CB . LYS A 1 184 ? 17.838 58.395 -13.474 1.00 43.29 ? ? ? ? ? ? 164 LYS A CB 1
< ATOM 1251 N N . ALA A 1 185 ? 16.084 55.529 -14.171 1.00 41.46 ? ? ? ? ? ? 165 ALA A N 1
< ATOM 1252 C CA . ALA A 1 185 ? 16.131 54.083 -14.077 1.00 41.14 ? ? ? ? ? ? 165 ALA A CA 1
< ATOM 1253 C C . ALA A 1 185 ? 17.499 53.580 -14.540 1.00 40.87 ? ? ? ? ? ? 165 ALA A C 1
< ATOM 1254 O O . ALA A 1 185 ? 17.767 53.531 -15.735 1.00 40.63 ? ? ? ? ? ? 165 ALA A O 1
< ATOM 1255 C CB . ALA A 1 185 ? 15.030 53.476 -14.934 1.00 40.32 ? ? ? ? ? ? 165 ALA A CB 1
< ATOM 1256 N N . ASP A 1 186 ? 18.364 53.219 -13.594 1.00 40.09 ? ? ? ? ? ? 166 ASP A N 1
< ATOM 1257 C CA . ASP A 1 186 ? 19.697 52.696 -13.913 1.00 38.18 ? ? ? ? ? ? 166 ASP A CA 1
< ATOM 1258 C C . ASP A 1 186 ? 19.610 51.238 -14.403 1.00 37.24 ? ? ? ? ? ? 166 ASP A C 1
< ATOM 1259 O O . ASP A 1 186 ? 20.453 50.770 -15.170 1.00 36.21 ? ? ? ? ? ? 166 ASP A O 1
< ATOM 1260 C CB . ASP A 1 186 ? 20.590 52.754 -12.673 1.00 38.79 ? ? ? ? ? ? 166 ASP A CB 1
< ATOM 1261 C CG . ASP A 1 186 ? 20.725 54.149 -12.119 1.00 38.17 ? ? ? ? ? ? 166 ASP A CG 1
< ATOM 1262 O OD1 . ASP A 1 186 ? 21.226 55.021 -12.859 1.00 38.67 ? ? ? ? ? ? 166 ASP A OD1 1
< ATOM 1263 O OD2 . ASP A 1 186 ? 20.339 54.380 -10.950 1.00 38.34 ? ? ? ? ? ? 166 ASP A OD2 1
< ATOM 1264 N N . PHE A 1 187 ? 18.599 50.518 -13.925 1.00 35.17 ? ? ? ? ? ? 167 PHE A N 1
< ATOM 1265 C CA . PHE A 1 187 ? 18.381 49.132 -14.316 1.00 33.81 ? ? ? ? ? ? 167 PHE A CA 1
< ATOM 1266 C C . PHE A 1 187 ? 16.893 48.940 -14.538 1.00 33.29 ? ? ? ? ? ? 167 PHE A C 1
< ATOM 1267 O O . PHE A 1 187 ? 16.071 49.440 -13.765 1.00 31.44 ? ? ? ? ? ? 167 PHE A O 1
< ATOM 1268 C CB . PHE A 1 187 ? 18.821 48.164 -13.211 1.00 34.51 ? ? ? ? ? ? 167 PHE A CB 1
< ATOM 1269 C CG . PHE A 1 187 ? 19.832 47.165 -13.662 1.00 36.74 ? ? ? ? ? ? 167 PHE A CG 1
< ATOM 1270 C CD1 . PHE A 1 187 ? 21.188 47.476 -13.646 1.00 37.67 ? ? ? ? ? ? 167 PHE A CD1 1
< ATOM 1271 C CD2 . PHE A 1 187 ? 19.430 45.941 -14.165 1.00 39.07 ? ? ? ? ? ? 167 PHE A CD2 1
< ATOM 1272 C CE1 . PHE A 1 187 ? 22.131 46.579 -14.136 1.00 37.99 ? ? ? ? ? ? 167 PHE A CE1 1
< ATOM 1273 C CE2 . PHE A 1 187 ? 20.355 45.040 -14.658 1.00 39.83 ? ? ? ? ? ? 167 PHE A CE2 1
< ATOM 1274 C CZ . PHE A 1 187 ? 21.713 45.359 -14.645 1.00 39.68 ? ? ? ? ? ? 167 PHE A CZ 1
< ATOM 1275 N N . THR A 1 188 ? 16.553 48.204 -15.583 1.00 32.34 ? ? ? ? ? ? 168 THR A N 1
< ATOM 1276 C CA . THR A 1 188 ? 15.156 47.934 -15.874 1.00 32.44 ? ? ? ? ? ? 168 THR A CA 1
< ATOM 1277 C C . THR A 1 188 ? 14.952 46.433 -15.836 1.00 30.47 ? ? ? ? ? ? 168 THR A C 1
< ATOM 1278 O O . THR A 1 188 ? 15.708 45.680 -16.448 1.00 31.96 ? ? ? ? ? ? 168 THR A O 1
< ATOM 1279 C CB . THR A 1 188 ? 14.773 48.457 -17.267 1.00 33.22 ? ? ? ? ? ? 168 THR A CB 1
< ATOM 1280 O OG1 . THR A 1 188 ? 14.932 49.881 -17.304 1.00 33.71 ? ? ? ? ? ? 168 THR A OG1 1
< ATOM 1281 C CG2 . THR A 1 188 ? 13.335 48.097 -17.589 1.00 34.44 ? ? ? ? ? ? 168 THR A CG2 1
< ATOM 1282 N N . VAL A 1 189 ? 13.945 46.000 -15.091 1.00 30.88 ? ? ? ? ? ? 169 VAL A N 1
< ATOM 1283 C CA . VAL A 1 189 ? 13.633 44.588 -14.988 1.00 29.71 ? ? ? ? ? ? 169 VAL A CA 1
< ATOM 1284 C C . VAL A 1 189 ? 12.378 44.325 -15.810 1.00 30.45 ? ? ? ? ? ? 169 VAL A C 1
< ATOM 1285 O O . VAL A 1 189 ? 11.314 44.864 -15.525 1.00 29.63 ? ? ? ? ? ? 169 VAL A O 1
< ATOM 1286 C CB . VAL A 1 189 ? 13.353 44.183 -13.522 1.00 29.85 ? ? ? ? ? ? 169 VAL A CB 1
< ATOM 1287 C CG1 . VAL A 1 189 ? 12.991 42.705 -13.432 1.00 28.05 ? ? ? ? ? ? 169 VAL A CG1 1
< ATOM 1288 C CG2 . VAL A 1 189 ? 14.573 44.488 -12.669 1.00 32.72 ? ? ? ? ? ? 169 VAL A CG2 1
< ATOM 1289 N N . LEU A 1 190 ? 12.504 43.512 -16.847 1.00 31.38 ? ? ? ? ? ? 170 LEU A N 1
< ATOM 1290 C CA . LEU A 1 190 ? 11.331 43.187 -17.656 1.00 32.32 ? ? ? ? ? ? 170 LEU A CA 1
< ATOM 1291 C C . LEU A 1 190 ? 10.896 41.782 -17.245 1.00 31.46 ? ? ? ? ? ? 170 LEU A C 1
< ATOM 1292 O O . LEU A 1 190 ? 11.562 40.788 -17.554 1.00 30.72 ? ? ? ? ? ? 170 LEU A O 1
< ATOM 1293 C CB . LEU A 1 190 ? 11.674 43.243 -19.144 1.00 32.73 ? ? ? ? ? ? 170 LEU A CB 1
< ATOM 1294 C CG . LEU A 1 190 ? 12.149 44.598 -19.688 1.00 32.51 ? ? ? ? ? ? 170 LEU A CG 1
< ATOM 1295 C CD1 . LEU A 1 190 ? 12.470 44.432 -21.150 1.00 32.26 ? ? ? ? ? ? 170 LEU A CD1 1
< ATOM 1296 C CD2 . LEU A 1 190 ? 11.093 45.683 -19.491 1.00 30.45 ? ? ? ? ? ? 170 LEU A CD2 1
< ATOM 1297 N N . ASN A 1 191 ? 9.797 41.716 -16.504 1.00 32.58 ? ? ? ? ? ? 171 ASN A N 1
< ATOM 1298 C CA . ASN A 1 191 ? 9.276 40.444 -16.036 1.00 35.67 ? ? ? ? ? ? 171 ASN A CA 1
< ATOM 1299 C C . ASN A 1 191 ? 8.327 39.813 -17.065 1.00 36.14 ? ? ? ? ? ? 171 ASN A C 1
< ATOM 1300 O O . ASN A 1 191 ? 7.173 40.221 -17.202 1.00 36.67 ? ? ? ? ? ? 171 ASN A O 1
< ATOM 1301 C CB . ASN A 1 191 ? 8.544 40.625 -14.704 1.00 34.95 ? ? ? ? ? ? 171 ASN A CB 1
< ATOM 1302 C CG . ASN A 1 191 ? 8.341 39.312 -13.973 1.00 38.19 ? ? ? ? ? ? 171 ASN A CG 1
< ATOM 1303 O OD1 . ASN A 1 191 ? 7.967 38.307 -14.577 1.00 36.37 ? ? ? ? ? ? 171 ASN A OD1 1
< ATOM 1304 N ND2 . ASN A 1 191 ? 8.583 39.314 -12.660 1.00 39.18 ? ? ? ? ? ? 171 ASN A ND2 1
< ATOM 1305 N N . GLY A 1 192 ? 8.837 38.822 -17.788 1.00 37.74 ? ? ? ? ? ? 172 GLY A N 1
< ATOM 1306 C CA . GLY A 1 192 ? 8.033 38.128 -18.776 1.00 37.58 ? ? ? ? ? ? 172 GLY A CA 1
< ATOM 1307 C C . GLY A 1 192 ? 7.794 36.703 -18.314 1.00 37.05 ? ? ? ? ? ? 172 GLY A C 1
< ATOM 1308 O O . GLY A 1 192 ? 8.037 35.749 -19.053 1.00 38.91 ? ? ? ? ? ? 172 GLY A O 1
< ATOM 1309 N N . ALA A 1 193 ? 7.311 36.557 -17.084 1.00 36.14 ? ? ? ? ? ? 173 ALA A N 1
< ATOM 1310 C CA . ALA A 1 193 ? 7.062 35.246 -16.509 1.00 36.47 ? ? ? ? ? ? 173 ALA A CA 1
< ATOM 1311 C C . ALA A 1 193 ? 6.148 34.391 -17.375 1.00 38.37 ? ? ? ? ? ? 173 ALA A C 1
< ATOM 1312 O O . ALA A 1 193 ? 6.310 33.171 -17.438 1.00 36.96 ? ? ? ? ? ? 173 ALA A O 1
< ATOM 1313 C CB . ALA A 1 193 ? 6.463 35.399 -15.112 1.00 36.24 ? ? ? ? ? ? 173 ALA A CB 1
< ATOM 1314 N N . LYS A 1 194 ? 5.195 35.037 -18.044 1.00 39.67 ? ? ? ? ? ? 174 LYS A N 1
< ATOM 1315 C CA . LYS A 1 194 ? 4.238 34.327 -18.889 1.00 42.44 ? ? ? ? ? ? 174 LYS A CA 1
< ATOM 1316 C C . LYS A 1 194 ? 4.788 33.758 -20.200 1.00 43.70 ? ? ? ? ? ? 174 LYS A C 1
< ATOM 1317 O O . LYS A 1 194 ? 4.147 32.907 -20.817 1.00 44.80 ? ? ? ? ? ? 174 LYS A O 1
< ATOM 1318 C CB . LYS A 1 194 ? 3.031 35.230 -19.183 1.00 43.75 ? ? ? ? ? ? 174 LYS A CB 1
< ATOM 1319 C CG . LYS A 1 194 ? 2.270 35.671 -17.925 1.00 43.79 ? ? ? ? ? ? 174 LYS A CG 1
< ATOM 1320 C CD . LYS A 1 194 ? 0.884 36.214 -18.237 1.00 42.86 ? ? ? ? ? ? 174 LYS A CD 1
< ATOM 1321 C CE . LYS A 1 194 ? 0.121 36.512 -16.951 1.00 42.96 ? ? ? ? ? ? 174 LYS A CE 1
< ATOM 1322 N NZ . LYS A 1 194 ? -1.272 36.967 -17.212 1.00 45.49 ? ? ? ? ? ? 174 LYS A NZ 1
< ATOM 1323 N N . CYS A 1 195 ? 5.961 34.213 -20.636 1.00 43.18 ? ? ? ? ? ? 175 CYS A N 1
< ATOM 1324 C CA . CYS A 1 195 ? 6.531 33.694 -21.878 1.00 44.00 ? ? ? ? ? ? 175 CYS A CA 1
< ATOM 1325 C C . CYS A 1 195 ? 7.659 32.695 -21.622 1.00 45.08 ? ? ? ? ? ? 175 CYS A C 1
< ATOM 1326 O O . CYS A 1 195 ? 8.247 32.667 -20.539 1.00 45.15 ? ? ? ? ? ? 175 CYS A O 1
< ATOM 1327 C CB . CYS A 1 195 ? 7.055 34.837 -22.757 1.00 44.65 ? ? ? ? ? ? 175 CYS A CB 1
< ATOM 1328 S SG . CYS A 1 195 ? 8.739 35.430 -22.349 1.00 45.42 ? ? ? ? ? ? 175 CYS A SG 1
< ATOM 1329 N N . THR A 1 196 ? 7.928 31.854 -22.617 1.00 44.67 ? ? ? ? ? ? 176 THR A N 1
< ATOM 1330 C CA . THR A 1 196 ? 9.001 30.870 -22.546 1.00 45.52 ? ? ? ? ? ? 176 THR A CA 1
< ATOM 1331 C C . THR A 1 196 ? 9.796 30.955 -23.853 1.00 46.18 ? ? ? ? ? ? 176 THR A C 1
< ATOM 1332 O O . THR A 1 196 ? 9.269 31.374 -24.881 1.00 45.14 ? ? ? ? ? ? 176 THR A O 1
< ATOM 1333 C CB . THR A 1 196 ? 8.470 29.421 -22.343 1.00 47.19 ? ? ? ? ? ? 176 THR A CB 1
< ATOM 1334 O OG1 . THR A 1 196 ? 7.369 29.173 -23.227 1.00 48.43 ? ? ? ? ? ? 176 THR A OG1 1
< ATOM 1335 C CG2 . THR A 1 196 ? 8.026 29.210 -20.901 1.00 47.17 ? ? ? ? ? ? 176 THR A CG2 1
< ATOM 1336 N N . ASN A 1 197 ? 11.068 30.577 -23.797 1.00 45.85 ? ? ? ? ? ? 177 ASN A N 1
< ATOM 1337 C CA . ASN A 1 197 ? 11.953 30.631 -24.952 1.00 46.84 ? ? ? ? ? ? 177 ASN A CA 1
< ATOM 1338 C C . ASN A 1 197 ? 11.942 29.319 -25.740 1.00 48.77 ? ? ? ? ? ? 177 ASN A C 1
< ATOM 1339 O O . ASN A 1 197 ? 12.415 28.284 -25.261 1.00 48.72 ? ? ? ? ? ? 177 ASN A O 1
< ATOM 1340 C CB . ASN A 1 197 ? 13.373 30.967 -24.483 1.00 44.42 ? ? ? ? ? ? 177 ASN A CB 1
< ATOM 1341 C CG . ASN A 1 197 ? 14.406 30.827 -25.586 1.00 44.53 ? ? ? ? ? ? 177 ASN A CG 1
< ATOM 1342 O OD1 . ASN A 1 197 ? 14.114 31.057 -26.757 1.00 42.77 ? ? ? ? ? ? 177 ASN A OD1 1
< ATOM 1343 N ND2 . ASN A 1 197 ? 15.629 30.464 -25.209 1.00 41.15 ? ? ? ? ? ? 177 ASN A ND2 1
< ATOM 1344 N N . PRO A 1 198 ? 11.402 29.353 -26.970 1.00 50.04 ? ? ? ? ? ? 178 PRO A N 1
< ATOM 1345 C CA . PRO A 1 198 ? 11.310 28.184 -27.850 1.00 50.55 ? ? ? ? ? ? 178 PRO A CA 1
< ATOM 1346 C C . PRO A 1 198 ? 12.630 27.738 -28.477 1.00 51.22 ? ? ? ? ? ? 178 PRO A C 1
< ATOM 1347 O O . PRO A 1 198 ? 12.799 26.564 -28.810 1.00 51.50 ? ? ? ? ? ? 178 PRO A O 1
< ATOM 1348 C CB . PRO A 1 198 ? 10.300 28.635 -28.896 1.00 50.93 ? ? ? ? ? ? 178 PRO A CB 1
< ATOM 1349 C CG . PRO A 1 198 ? 10.620 30.087 -29.040 1.00 50.99 ? ? ? ? ? ? 178 PRO A CG 1
< ATOM 1350 C CD . PRO A 1 198 ? 10.772 30.529 -27.600 1.00 50.09 ? ? ? ? ? ? 178 PRO A CD 1
< ATOM 1351 N N . ASN A 1 199 ? 13.568 28.666 -28.626 1.00 50.71 ? ? ? ? ? ? 179 ASN A N 1
< ATOM 1352 C CA . ASN A 1 199 ? 14.855 28.349 -29.238 1.00 50.17 ? ? ? ? ? ? 179 ASN A CA 1
< ATOM 1353 C C . ASN A 1 199 ? 15.969 28.014 -28.260 1.00 49.94 ? ? ? ? ? ? 179 ASN A C 1
< ATOM 1354 O O . ASN A 1 199 ? 17.136 28.070 -28.632 1.00 48.96 ? ? ? ? ? ? 179 ASN A O 1
< ATOM 1355 C CB . ASN A 1 199 ? 15.322 29.522 -30.101 1.00 51.40 ? ? ? ? ? ? 179 ASN A CB 1
< ATOM 1356 C CG . ASN A 1 199 ? 14.269 29.972 -31.090 1.00 53.93 ? ? ? ? ? ? 179 ASN A CG 1
< ATOM 1357 O OD1 . ASN A 1 199 ? 13.820 29.189 -31.932 1.00 54.07 ? ? ? ? ? ? 179 ASN A OD1 1
< ATOM 1358 N ND2 . ASN A 1 199 ? 13.864 31.239 -30.994 1.00 51.34 ? ? ? ? ? ? 179 ASN A ND2 1
< ATOM 1359 N N . TRP A 1 200 ? 15.629 27.644 -27.029 1.00 49.74 ? ? ? ? ? ? 180 TRP A N 1
< ATOM 1360 C CA . TRP A 1 200 ? 16.669 27.370 -26.037 1.00 49.18 ? ? ? ? ? ? 180 TRP A CA 1
< ATOM 1361 C C . TRP A 1 200 ? 17.658 26.251 -26.360 1.00 48.56 ? ? ? ? ? ? 180 TRP A C 1
< ATOM 1362 O O . TRP A 1 200 ? 18.829 26.325 -25.980 1.00 46.85 ? ? ? ? ? ? 180 TRP A O 1
< ATOM 1363 C CB . TRP A 1 200 ? 16.048 27.128 -24.657 1.00 49.02 ? ? ? ? ? ? 180 TRP A CB 1
< ATOM 1364 C CG . TRP A 1 200 ? 15.235 25.881 -24.522 1.00 49.28 ? ? ? ? ? ? 180 TRP A CG 1
< ATOM 1365 C CD1 . TRP A 1 200 ? 13.910 25.729 -24.815 1.00 48.58 ? ? ? ? ? ? 180 TRP A CD1 1
< ATOM 1366 C CD2 . TRP A 1 200 ? 15.675 24.625 -23.985 1.00 48.59 ? ? ? ? ? ? 180 TRP A CD2 1
< ATOM 1367 N NE1 . TRP A 1 200 ? 13.494 24.459 -24.481 1.00 48.21 ? ? ? ? ? ? 180 TRP A NE1 1
< ATOM 1368 C CE2 . TRP A 1 200 ? 14.557 23.761 -23.970 1.00 47.82 ? ? ? ? ? ? 180 TRP A CE2 1
< ATOM 1369 C CE3 . TRP A 1 200 ? 16.906 24.147 -23.510 1.00 48.48 ? ? ? ? ? ? 180 TRP A CE3 1
< ATOM 1370 C CZ2 . TRP A 1 200 ? 14.631 22.446 -23.499 1.00 48.36 ? ? ? ? ? ? 180 TRP A CZ2 1
< ATOM 1371 C CZ3 . TRP A 1 200 ? 16.981 22.842 -23.042 1.00 48.72 ? ? ? ? ? ? 180 TRP A CZ3 1
< ATOM 1372 C CH2 . TRP A 1 200 ? 15.848 22.006 -23.038 1.00 49.08 ? ? ? ? ? ? 180 TRP A CH2 1
< ATOM 1373 N N . LYS A 1 201 ? 17.206 25.215 -27.056 1.00 48.66 ? ? ? ? ? ? 181 LYS A N 1
< ATOM 1374 C CA . LYS A 1 201 ? 18.104 24.114 -27.397 1.00 49.57 ? ? ? ? ? ? 181 LYS A CA 1
< ATOM 1375 C C . LYS A 1 201 ? 19.151 24.589 -28.401 1.00 49.11 ? ? ? ? ? ? 181 LYS A C 1
< ATOM 1376 O O . LYS A 1 201 ? 20.354 24.379 -28.216 1.00 48.55 ? ? ? ? ? ? 181 LYS A O 1
< ATOM 1377 C CB . LYS A 1 201 ? 17.310 22.946 -27.980 1.00 50.21 ? ? ? ? ? ? 181 LYS A CB 1
< ATOM 1378 C CG . LYS A 1 201 ? 16.409 22.255 -26.974 1.00 53.25 ? ? ? ? ? ? 181 LYS A CG 1
< ATOM 1379 C CD . LYS A 1 201 ? 15.471 21.271 -27.662 1.00 55.62 ? ? ? ? ? ? 181 LYS A CD 1
< ATOM 1380 C CE . LYS A 1 201 ? 14.690 20.421 -26.658 1.00 57.92 ? ? ? ? ? ? 181 LYS A CE 1
< ATOM 1381 N NZ . LYS A 1 201 ? 15.583 19.520 -25.862 1.00 58.42 ? ? ? ? ? ? 181 LYS A NZ 1
< ATOM 1382 N N . GLU A 1 202 ? 18.674 25.234 -29.460 1.00 49.34 ? ? ? ? ? ? 182 GLU A N 1
< ATOM 1383 C CA . GLU A 1 202 ? 19.529 25.764 -30.516 1.00 50.16 ? ? ? ? ? ? 182 GLU A CA 1
< ATOM 1384 C C . GLU A 1 202 ? 20.547 26.716 -29.904 1.00 50.07 ? ? ? ? ? ? 182 GLU A C 1
< ATOM 1385 O O . GLU A 1 202 ? 21.700 26.779 -30.338 1.00 50.28 ? ? ? ? ? ? 182 GLU A O 1
< ATOM 1386 C CB . GLU A 1 202 ? 18.668 26.516 -31.534 1.00 51.89 ? ? ? ? ? ? 182 GLU A CB 1
< ATOM 1387 C CG . GLU A 1 202 ? 19.391 27.008 -32.776 1.00 55.37 ? ? ? ? ? ? 182 GLU A CG 1
< ATOM 1388 C CD . GLU A 1 202 ? 18.423 27.613 -33.781 1.00 57.81 ? ? ? ? ? ? 182 GLU A CD 1
< ATOM 1389 O OE1 . GLU A 1 202 ? 17.281 27.112 -33.855 1.00 59.11 ? ? ? ? ? ? 182 GLU A OE1 1
< ATOM 1390 O OE2 . GLU A 1 202 ? 18.793 28.575 -34.500 1.00 60.40 ? ? ? ? ? ? 182 GLU A OE2 1
< ATOM 1391 N N . GLN A 1 203 ? 20.109 27.450 -28.882 1.00 49.27 ? ? ? ? ? ? 183 GLN A N 1
< ATOM 1392 C CA . GLN A 1 203 ? 20.957 28.430 -28.212 1.00 47.53 ? ? ? ? ? ? 183 GLN A CA 1
< ATOM 1393 C C . GLN A 1 203 ? 21.862 27.849 -27.134 1.00 46.65 ? ? ? ? ? ? 183 GLN A C 1
< ATOM 1394 O O . GLN A 1 203 ? 22.732 28.544 -26.614 1.00 47.71 ? ? ? ? ? ? 183 GLN A O 1
< ATOM 1395 C CB . GLN A 1 203 ? 20.084 29.538 -27.635 1.00 46.54 ? ? ? ? ? ? 183 GLN A CB 1
< ATOM 1396 C CG . GLN A 1 203 ? 19.218 30.197 -28.691 1.00 46.64 ? ? ? ? ? ? 183 GLN A CG 1
< ATOM 1397 C CD . GLN A 1 203 ? 18.195 31.136 -28.100 1.00 45.20 ? ? ? ? ? ? 183 GLN A CD 1
< ATOM 1398 O OE1 . GLN A 1 203 ? 17.560 30.819 -27.100 1.00 47.15 ? ? ? ? ? ? 183 GLN A OE1 1
< ATOM 1399 N NE2 . GLN A 1 203 ? 18.015 32.292 -28.724 1.00 46.75 ? ? ? ? ? ? 183 GLN A NE2 1
< ATOM 1400 N N . GLY A 1 204 ? 21.658 26.577 -26.804 1.00 46.27 ? ? ? ? ? ? 184 GLY A N 1
< ATOM 1401 C CA . GLY A 1 204 ? 22.489 25.922 -25.810 1.00 45.37 ? ? ? ? ? ? 184 GLY A CA 1
< ATOM 1402 C C . GLY A 1 204 ? 22.204 26.320 -24.375 1.00 45.56 ? ? ? ? ? ? 184 GLY A C 1
< ATOM 1403 O O . GLY A 1 204 ? 23.071 26.200 -23.506 1.00 44.39 ? ? ? ? ? ? 184 GLY A O 1
< ATOM 1404 N N . LEU A 1 205 ? 20.984 26.784 -24.120 1.00 44.43 ? ? ? ? ? ? 185 LEU A N 1
< ATOM 1405 C CA . LEU A 1 205 ? 20.606 27.192 -22.778 1.00 43.77 ? ? ? ? ? ? 185 LEU A CA 1
< ATOM 1406 C C . LEU A 1 205 ? 20.129 25.986 -21.983 1.00 44.43 ? ? ? ? ? ? 185 LEU A C 1
< ATOM 1407 O O . LEU A 1 205 ? 19.958 24.896 -22.538 1.00 44.41 ? ? ? ? ? ? 185 LEU A O 1
< ATOM 1408 C CB . LEU A 1 205 ? 19.528 28.270 -22.847 1.00 42.77 ? ? ? ? ? ? 185 LEU A CB 1
< ATOM 1409 C CG . LEU A 1 205 ? 19.953 29.488 -23.670 1.00 42.18 ? ? ? ? ? ? 185 LEU A CG 1
< ATOM 1410 C CD1 . LEU A 1 205 ? 18.865 30.548 -23.624 1.00 42.36 ? ? ? ? ? ? 185 LEU A CD1 1
< ATOM 1411 C CD2 . LEU A 1 205 ? 21.265 30.049 -23.125 1.00 43.55 ? ? ? ? ? ? 185 LEU A CD2 1
< ATOM 1412 N N . ASN A 1 206 ? 19.931 26.187 -20.682 1.00 43.13 ? ? ? ? ? ? 186 ASN A N 1
< ATOM 1413 C CA . ASN A 1 206 ? 19.503 25.133 -19.762 1.00 43.11 ? ? ? ? ? ? 186 ASN A CA 1
< ATOM 1414 C C . ASN A 1 206 ? 18.079 24.627 -19.947 1.00 42.46 ? ? ? ? ? ? 186 ASN A C 1
< ATOM 1415 O O . ASN A 1 206 ? 17.822 23.423 -19.834 1.00 42.43 ? ? ? ? ? ? 186 ASN A O 1
< ATOM 1416 C CB . ASN A 1 206 ? 19.650 25.616 -18.315 1.00 42.42 ? ? ? ? ? ? 186 ASN A CB 1
< ATOM 1417 C CG . ASN A 1 206 ? 19.212 24.575 -17.304 1.00 43.59 ? ? ? ? ? ? 186 ASN A CG 1
< ATOM 1418 O OD1 . ASN A 1 206 ? 19.880 23.556 -17.116 1.00 42.39 ? ? ? ? ? ? 186 ASN A OD1 1
< ATOM 1419 N ND2 . ASN A 1 206 ? 18.080 24.823 -16.647 1.00 43.43 ? ? ? ? ? ? 186 ASN A ND2 1
< ATOM 1420 N N . SER A 1 207 ? 17.157 25.551 -20.199 1.00 41.37 ? ? ? ? ? ? 187 SER A N 1
< ATOM 1421 C CA . SER A 1 207 ? 15.743 25.223 -20.376 1.00 41.14 ? ? ? ? ? ? 187 SER A CA 1
< ATOM 1422 C C . SER A 1 207 ? 15.049 26.346 -21.138 1.00 40.66 ? ? ? ? ? ? 187 SER A C 1
< ATOM 1423 O O . SER A 1 207 ? 15.693 27.282 -21.618 1.00 39.70 ? ? ? ? ? ? 187 SER A O 1
< ATOM 1424 C CB . SER A 1 207 ? 15.056 25.062 -19.016 1.00 42.20 ? ? ? ? ? ? 187 SER A CB 1
< ATOM 1425 O OG . SER A 1 207 ? 14.874 26.327 -18.385 1.00 43.84 ? ? ? ? ? ? 187 SER A OG 1
< ATOM 1426 N N . GLU A 1 208 ? 13.726 26.259 -21.226 1.00 38.98 ? ? ? ? ? ? 188 GLU A N 1
< ATOM 1427 C CA . GLU A 1 208 ? 12.947 27.268 -21.932 1.00 40.43 ? ? ? ? ? ? 188 GLU A CA 1
< ATOM 1428 C C . GLU A 1 208 ? 12.774 28.527 -21.075 1.00 39.39 ? ? ? ? ? ? 188 GLU A C 1
< ATOM 1429 O O . GLU A 1 208 ? 12.241 29.540 -21.530 1.00 39.10 ? ? ? ? ? ? 188 GLU A O 1
< ATOM 1430 C CB . GLU A 1 208 ? 11.571 26.697 -22.286 1.00 41.54 ? ? ? ? ? ? 188 GLU A CB 1
< ATOM 1431 C CG . GLU A 1 208 ? 10.613 26.608 -21.095 1.00 44.03 ? ? ? ? ? ? 188 GLU A CG 1
< ATOM 1432 C CD . GLU A 1 208 ? 9.364 25.797 -21.405 1.00 47.01 ? ? ? ? ? ? 188 GLU A CD 1
< ATOM 1433 O OE1 . GLU A 1 208 ? 8.997 25.702 -22.596 1.00 48.84 ? ? ? ? ? ? 188 GLU A OE1 1
< ATOM 1434 O OE2 . GLU A 1 208 ? 8.747 25.265 -20.459 1.00 46.51 ? ? ? ? ? ? 188 GLU A OE2 1
< ATOM 1435 N N . ASN A 1 209 ? 13.233 28.449 -19.832 1.00 38.91 ? ? ? ? ? ? 189 ASN A N 1
< ATOM 1436 C CA . ASN A 1 209 ? 13.121 29.563 -18.901 1.00 37.58 ? ? ? ? ? ? 189 ASN A CA 1
< ATOM 1437 C C . ASN A 1 209 ? 14.437 30.330 -18.885 1.00 37.00 ? ? ? ? ? ? 189 ASN A C 1
< ATOM 1438 O O . ASN A 1 209 ? 15.456 29.842 -19.387 1.00 37.03 ? ? ? ? ? ? 189 ASN A O 1
< ATOM 1439 C CB . ASN A 1 209 ? 12.799 29.024 -17.507 1.00 38.50 ? ? ? ? ? ? 189 ASN A CB 1
< ATOM 1440 C CG . ASN A 1 209 ? 11.647 28.026 -17.518 1.00 38.72 ? ? ? ? ? ? 189 ASN A CG 1
< ATOM 1441 O OD1 . ASN A 1 209 ? 10.483 28.403 -17.668 1.00 37.92 ? ? ? ? ? ? 189 ASN A OD1 1
< ATOM 1442 N ND2 . ASN A 1 209 ? 11.973 26.739 -17.366 1.00 38.97 ? ? ? ? ? ? 189 ASN A ND2 1
< ATOM 1443 N N . PHE A 1 210 ? 14.425 31.532 -18.318 1.00 33.93 ? ? ? ? ? ? 190 PHE A N 1
< ATOM 1444 C CA . PHE A 1 210 ? 15.639 32.333 -18.270 1.00 33.69 ? ? ? ? ? ? 190 PHE A CA 1
< ATOM 1445 C C . PHE A 1 210 ? 15.561 33.535 -17.336 1.00 32.26 ? ? ? ? ? ? 190 PHE A C 1
< ATOM 1446 O O . PHE A 1 210 ? 14.515 34.141 -17.166 1.00 31.74 ? ? ? ? ? ? 190 PHE A O 1
< ATOM 1447 C CB . PHE A 1 210 ? 15.988 32.841 -19.673 1.00 33.51 ? ? ? ? ? ? 190 PHE A CB 1
< ATOM 1448 C CG . PHE A 1 210 ? 14.851 33.554 -20.358 1.00 35.18 ? ? ? ? ? ? 190 PHE A CG 1
< ATOM 1449 C CD1 . PHE A 1 210 ? 13.840 32.832 -20.997 1.00 33.76 ? ? ? ? ? ? 190 PHE A CD1 1
< ATOM 1450 C CD2 . PHE A 1 210 ? 14.789 34.946 -20.370 1.00 34.71 ? ? ? ? ? ? 190 PHE A CD2 1
< ATOM 1451 C CE1 . PHE A 1 210 ? 12.790 33.488 -21.632 1.00 32.24 ? ? ? ? ? ? 190 PHE A CE1 1
< ATOM 1452 C CE2 . PHE A 1 210 ? 13.737 35.614 -21.003 1.00 35.63 ? ? ? ? ? ? 190 PHE A CE2 1
< ATOM 1453 C CZ . PHE A 1 210 ? 12.739 34.884 -21.636 1.00 33.84 ? ? ? ? ? ? 190 PHE A CZ 1
< ATOM 1454 N N . VAL A 1 211 ? 16.703 33.859 -16.739 1.00 32.38 ? ? ? ? ? ? 191 VAL A N 1
< ATOM 1455 C CA . VAL A 1 211 ? 16.859 35.009 -15.861 1.00 29.15 ? ? ? ? ? ? 191 VAL A CA 1
< ATOM 1456 C C . VAL A 1 211 ? 18.206 35.500 -16.365 1.00 29.45 ? ? ? ? ? ? 191 VAL A C 1
< ATOM 1457 O O . VAL A 1 211 ? 19.250 34.982 -15.979 1.00 28.27 ? ? ? ? ? ? 191 VAL A O 1
< ATOM 1458 C CB . VAL A 1 211 ? 16.967 34.602 -14.380 1.00 29.98 ? ? ? ? ? ? 191 VAL A CB 1
< ATOM 1459 C CG1 . VAL A 1 211 ? 17.038 35.863 -13.505 1.00 26.91 ? ? ? ? ? ? 191 VAL A CG1 1
< ATOM 1460 C CG2 . VAL A 1 211 ? 15.761 33.745 -13.986 1.00 26.34 ? ? ? ? ? ? 191 VAL A CG2 1
< ATOM 1461 N N . ALA A 1 212 ? 18.166 36.474 -17.269 1.00 30.64 ? ? ? ? ? ? 192 ALA A N 1
< ATOM 1462 C CA . ALA A 1 212 ? 19.379 36.981 -17.894 1.00 30.86 ? ? ? ? ? ? 192 ALA A CA 1
< ATOM 1463 C C . ALA A 1 212 ? 19.638 38.434 -17.581 1.00 28.93 ? ? ? ? ? ? 192 ALA A C 1
< ATOM 1464 O O . ALA A 1 212 ? 18.720 39.234 -17.468 1.00 30.34 ? ? ? ? ? ? 192 ALA A O 1
< ATOM 1465 C CB . ALA A 1 212 ? 19.293 36.778 -19.413 1.00 31.90 ? ? ? ? ? ? 192 ALA A CB 1
< ATOM 1466 N N . PHE A 1 213 ? 20.917 38.759 -17.468 1.00 29.57 ? ? ? ? ? ? 193 PHE A N 1
< ATOM 1467 C CA . PHE A 1 213 ? 21.350 40.105 -17.152 1.00 29.67 ? ? ? ? ? ? 193 PHE A CA 1
< ATOM 1468 C C . PHE A 1 213 ? 22.307 40.670 -18.181 1.00 31.00 ? ? ? ? ? ? 193 PHE A C 1
< ATOM 1469 O O . PHE A 1 213 ? 23.251 40.000 -18.588 1.00 31.84 ? ? ? ? ? ? 193 PHE A O 1
< ATOM 1470 C CB . PHE A 1 213 ? 22.078 40.132 -15.798 1.00 28.00 ? ? ? ? ? ? 193 PHE A CB 1
< ATOM 1471 C CG . PHE A 1 213 ? 21.270 39.578 -14.665 1.00 27.25 ? ? ? ? ? ? 193 PHE A CG 1
< ATOM 1472 C CD1 . PHE A 1 213 ? 21.192 38.211 -14.461 1.00 28.22 ? ? ? ? ? ? 193 PHE A CD1 1
< ATOM 1473 C CD2 . PHE A 1 213 ? 20.575 40.427 -13.818 1.00 26.60 ? ? ? ? ? ? 193 PHE A CD2 1
< ATOM 1474 C CE1 . PHE A 1 213 ? 20.423 37.677 -13.427 1.00 29.31 ? ? ? ? ? ? 193 PHE A CE1 1
< ATOM 1475 C CE2 . PHE A 1 213 ? 19.796 39.914 -12.775 1.00 27.58 ? ? ? ? ? ? 193 PHE A CE2 1
< ATOM 1476 C CZ . PHE A 1 213 ? 19.724 38.530 -12.579 1.00 26.95 ? ? ? ? ? ? 193 PHE A CZ 1
< ATOM 1477 N N . ASN A 1 214 ? 22.058 41.905 -18.597 1.00 31.68 ? ? ? ? ? ? 194 ASN A N 1
< ATOM 1478 C CA . ASN A 1 214 ? 22.969 42.578 -19.510 1.00 32.42 ? ? ? ? ? ? 194 ASN A CA 1
< ATOM 1479 C C . ASN A 1 214 ? 23.435 43.779 -18.704 1.00 31.88 ? ? ? ? ? ? 194 ASN A C 1
< ATOM 1480 O O . ASN A 1 214 ? 22.694 44.730 -18.502 1.00 32.70 ? ? ? ? ? ? 194 ASN A O 1
< ATOM 1481 C CB . ASN A 1 214 ? 22.283 43.050 -20.791 1.00 32.62 ? ? ? ? ? ? 194 ASN A CB 1
< ATOM 1482 C CG . ASN A 1 214 ? 23.282 43.578 -21.794 1.00 34.42 ? ? ? ? ? ? 194 ASN A CG 1
< ATOM 1483 O OD1 . ASN A 1 214 ? 24.087 44.443 -21.469 1.00 33.79 ? ? ? ? ? ? 194 ASN A OD1 1
< ATOM 1484 N ND2 . ASN A 1 214 ? 23.254 43.047 -23.012 1.00 33.58 ? ? ? ? ? ? 194 ASN A ND2 1
< ATOM 1485 N N . ILE A 1 215 ? 24.660 43.704 -18.215 1.00 32.50 ? ? ? ? ? ? 195 ILE A N 1
< ATOM 1486 C CA . ILE A 1 215 ? 25.215 44.761 -17.396 1.00 32.44 ? ? ? ? ? ? 195 ILE A CA 1
< ATOM 1487 C C . ILE A 1 215 ? 25.405 46.066 -18.154 1.00 33.84 ? ? ? ? ? ? 195 ILE A C 1
< ATOM 1488 O O . ILE A 1 215 ? 25.139 47.141 -17.620 1.00 32.38 ? ? ? ? ? ? 195 ILE A O 1
< ATOM 1489 C CB . ILE A 1 215 ? 26.533 44.275 -16.760 1.00 31.99 ? ? ? ? ? ? 195 ILE A CB 1
< ATOM 1490 C CG1 . ILE A 1 215 ? 26.183 43.237 -15.681 1.00 33.28 ? ? ? ? ? ? 195 ILE A CG1 1
< ATOM 1491 C CG2 . ILE A 1 215 ? 27.345 45.444 -16.210 1.00 33.12 ? ? ? ? ? ? 195 ILE A CG2 1
< ATOM 1492 C CD1 . ILE A 1 215 ? 27.357 42.498 -15.064 1.00 29.28 ? ? ? ? ? ? 195 ILE A CD1 1
< ATOM 1493 N N . THR A 1 216 ? 25.837 45.971 -19.407 1.00 33.42 ? ? ? ? ? ? 196 THR A N 1
< ATOM 1494 C CA . THR A 1 216 ? 26.052 47.165 -20.214 1.00 34.78 ? ? ? ? ? ? 196 THR A CA 1
< ATOM 1495 C C . THR A 1 216 ? 24.755 47.923 -20.456 1.00 34.63 ? ? ? ? ? ? 196 THR A C 1
< ATOM 1496 O O . THR A 1 216 ? 24.698 49.143 -20.282 1.00 33.49 ? ? ? ? ? ? 196 THR A O 1
< ATOM 1497 C CB . THR A 1 216 ? 26.669 46.811 -21.584 1.00 36.60 ? ? ? ? ? ? 196 THR A CB 1
< ATOM 1498 O OG1 . THR A 1 216 ? 27.855 46.025 -21.398 1.00 37.67 ? ? ? ? ? ? 196 THR A OG1 1
< ATOM 1499 C CG2 . THR A 1 216 ? 27.033 48.074 -22.332 1.00 37.90 ? ? ? ? ? ? 196 THR A CG2 1
< ATOM 1500 N N . GLU A 1 217 ? 23.711 47.198 -20.853 1.00 35.28 ? ? ? ? ? ? 197 GLU A N 1
< ATOM 1501 C CA . GLU A 1 217 ? 22.412 47.810 -21.145 1.00 35.97 ? ? ? ? ? ? 197 GLU A CA 1
< ATOM 1502 C C . GLU A 1 217 ? 21.624 48.139 -19.881 1.00 35.23 ? ? ? ? ? ? 197 GLU A C 1
< ATOM 1503 O O . GLU A 1 217 ? 20.744 48.996 -19.906 1.00 34.46 ? ? ? ? ? ? 197 GLU A O 1
< ATOM 1504 C CB . GLU A 1 217 ? 21.573 46.884 -22.044 1.00 37.93 ? ? ? ? ? ? 197 GLU A CB 1
< ATOM 1505 C CG . GLU A 1 217 ? 22.154 46.643 -23.443 1.00 40.40 ? ? ? ? ? ? 197 GLU A CG 1
< ATOM 1506 C CD . GLU A 1 217 ? 21.286 45.721 -24.301 1.00 44.82 ? ? ? ? ? ? 197 GLU A CD 1
< ATOM 1507 O OE1 . GLU A 1 217 ? 20.213 45.284 -23.825 1.00 44.58 ? ? ? ? ? ? 197 GLU A OE1 1
< ATOM 1508 O OE2 . GLU A 1 217 ? 21.680 45.431 -25.457 1.00 46.81 ? ? ? ? ? ? 197 GLU A OE2 1
< ATOM 1509 N N . GLY A 1 218 ? 21.947 47.464 -18.777 1.00 33.24 ? ? ? ? ? ? 198 GLY A N 1
< ATOM 1510 C CA . GLY A 1 218 ? 21.249 47.709 -17.523 1.00 32.61 ? ? ? ? ? ? 198 GLY A CA 1
< ATOM 1511 C C . GLY A 1 218 ? 19.853 47.102 -17.556 1.00 31.12 ? ? ? ? ? ? 198 GLY A C 1
< ATOM 1512 O O . GLY A 1 218 ? 18.864 47.754 -17.228 1.00 30.54 ? ? ? ? ? ? 198 GLY A O 1
< ATOM 1513 N N . ILE A 1 219 ? 19.771 45.840 -17.946 1.00 29.47 ? ? ? ? ? ? 199 ILE A N 1
< ATOM 1514 C CA . ILE A 1 219 ? 18.477 45.185 -18.036 1.00 30.47 ? ? ? ? ? ? 199 ILE A CA 1
< ATOM 1515 C C . ILE A 1 219 ? 18.511 43.771 -17.508 1.00 29.26 ? ? ? ? ? ? 199 ILE A C 1
< ATOM 1516 O O . ILE A 1 219 ? 19.483 43.061 -17.716 1.00 30.83 ? ? ? ? ? ? 199 ILE A O 1
< ATOM 1517 C CB . ILE A 1 219 ? 18.013 45.124 -19.507 1.00 31.19 ? ? ? ? ? ? 199 ILE A CB 1
< ATOM 1518 C CG1 . ILE A 1 219 ? 17.800 46.542 -20.040 1.00 31.55 ? ? ? ? ? ? 199 ILE A CG1 1
< ATOM 1519 C CG2 . ILE A 1 219 ? 16.760 44.265 -19.625 1.00 32.20 ? ? ? ? ? ? 199 ILE A CG2 1
< ATOM 1520 C CD1 . ILE A 1 219 ? 17.569 46.606 -21.566 1.00 33.41 ? ? ? ? ? ? 199 ILE A CD1 1
< ATOM 1521 N N . GLN A 1 220 ? 17.444 43.376 -16.815 1.00 28.66 ? ? ? ? ? ? 200 GLN A N 1
< ATOM 1522 C CA . GLN A 1 220 ? 17.302 42.015 -16.326 1.00 29.23 ? ? ? ? ? ? 200 GLN A CA 1
< ATOM 1523 C C . GLN A 1 220 ? 16.050 41.483 -17.024 1.00 30.05 ? ? ? ? ? ? 200 GLN A C 1
< ATOM 1524 O O . GLN A 1 220 ? 15.025 42.155 -17.031 1.00 28.80 ? ? ? ? ? ? 200 GLN A O 1
< ATOM 1525 C CB . GLN A 1 220 ? 17.058 41.955 -14.811 1.00 28.68 ? ? ? ? ? ? 200 GLN A CB 1
< ATOM 1526 C CG . GLN A 1 220 ? 16.712 40.535 -14.334 1.00 28.77 ? ? ? ? ? ? 200 GLN A CG 1
< ATOM 1527 C CD . GLN A 1 220 ? 16.343 40.452 -12.856 1.00 30.20 ? ? ? ? ? ? 200 GLN A CD 1
< ATOM 1528 O OE1 . GLN A 1 220 ? 16.204 41.469 -12.179 1.00 29.56 ? ? ? ? ? ? 200 GLN A OE1 1
< ATOM 1529 N NE2 . GLN A 1 220 ? 16.165 39.229 -12.356 1.00 29.44 ? ? ? ? ? ? 200 GLN A NE2 1
< ATOM 1530 N N . LEU A 1 221 ? 16.136 40.296 -17.620 1.00 31.99 ? ? ? ? ? ? 201 LEU A N 1
< ATOM 1531 C CA . LEU A 1 221 ? 14.971 39.701 -18.282 1.00 33.04 ? ? ? ? ? ? 201 LEU A CA 1
< ATOM 1532 C C . LEU A 1 221 ? 14.602 38.464 -17.495 1.00 33.13 ? ? ? ? ? ? 201 LEU A C 1
< ATOM 1533 O O . LEU A 1 221 ? 15.483 37.698 -17.090 1.00 34.28 ? ? ? ? ? ? 201 LEU A O 1
< ATOM 1534 C CB . LEU A 1 221 ? 15.303 39.279 -19.718 1.00 35.25 ? ? ? ? ? ? 201 LEU A CB 1
< ATOM 1535 C CG . LEU A 1 221 ? 15.865 40.363 -20.636 1.00 35.06 ? ? ? ? ? ? 201 LEU A CG 1
< ATOM 1536 C CD1 . LEU A 1 221 ? 16.228 39.755 -21.994 1.00 37.37 ? ? ? ? ? ? 201 LEU A CD1 1
< ATOM 1537 C CD2 . LEU A 1 221 ? 14.830 41.487 -20.782 1.00 34.35 ? ? ? ? ? ? 201 LEU A CD2 1
< ATOM 1538 N N . ILE A 1 222 ? 13.308 38.284 -17.252 1.00 32.44 ? ? ? ? ? ? 202 ILE A N 1
< ATOM 1539 C CA . ILE A 1 222 ? 12.810 37.113 -16.545 1.00 32.62 ? ? ? ? ? ? 202 ILE A CA 1
< ATOM 1540 C C . ILE A 1 222 ? 11.785 36.410 -17.431 1.00 33.90 ? ? ? ? ? ? 202 ILE A C 1
< ATOM 1541 O O . ILE A 1 222 ? 10.829 37.034 -17.904 1.00 35.44 ? ? ? ? ? ? 202 ILE A O 1
< ATOM 1542 C CB . ILE A 1 222 ? 12.122 37.500 -15.246 1.00 33.18 ? ? ? ? ? ? 202 ILE A CB 1
< ATOM 1543 C CG1 . ILE A 1 222 ? 13.128 38.176 -14.313 1.00 33.33 ? ? ? ? ? ? 202 ILE A CG1 1
< ATOM 1544 C CG2 . ILE A 1 222 ? 11.508 36.266 -14.600 1.00 31.36 ? ? ? ? ? ? 202 ILE A CG2 1
< ATOM 1545 C CD1 . ILE A 1 222 ? 12.479 38.759 -13.075 1.00 31.19 ? ? ? ? ? ? 202 ILE A CD1 1
< ATOM 1546 N N . GLY A 1 223 ? 11.987 35.121 -17.664 1.00 33.70 ? ? ? ? ? ? 203 GLY A N 1
< ATOM 1547 C CA . GLY A 1 223 ? 11.043 34.389 -18.484 1.00 34.08 ? ? ? ? ? ? 203 GLY A CA 1
< ATOM 1548 C C . GLY A 1 223 ? 10.761 32.993 -17.967 1.00 34.84 ? ? ? ? ? ? 203 GLY A C 1
< ATOM 1549 O O . GLY A 1 223 ? 11.676 32.256 -17.603 1.00 34.39 ? ? ? ? ? ? 203 GLY A O 1
< ATOM 1550 N N . GLY A 1 224 ? 9.483 32.631 -17.922 1.00 34.24 ? ? ? ? ? ? 204 GLY A N 1
< ATOM 1551 C CA . GLY A 1 224 ? 9.118 31.302 -17.487 1.00 36.00 ? ? ? ? ? ? 204 GLY A CA 1
< ATOM 1552 C C . GLY A 1 224 ? 8.858 31.125 -16.015 1.00 37.56 ? ? ? ? ? ? 204 GLY A C 1
< ATOM 1553 O O . GLY A 1 224 ? 7.974 30.359 -15.631 1.00 38.41 ? ? ? ? ? ? 204 GLY A O 1
< ATOM 1554 N N . THR A 1 225 ? 9.617 31.831 -15.185 1.00 36.15 ? ? ? ? ? ? 205 THR A N 1
< ATOM 1555 C CA . THR A 1 225 ? 9.456 31.705 -13.749 1.00 33.88 ? ? ? ? ? ? 205 THR A CA 1
< ATOM 1556 C C . THR A 1 225 ? 8.738 32.893 -13.092 1.00 32.84 ? ? ? ? ? ? 205 THR A C 1
< ATOM 1557 O O . THR A 1 225 ? 9.031 34.052 -13.379 1.00 32.87 ? ? ? ? ? ? 205 THR A O 1
< ATOM 1558 C CB . THR A 1 225 ? 10.818 31.499 -13.072 1.00 33.30 ? ? ? ? ? ? 205 THR A CB 1
< ATOM 1559 O OG1 . THR A 1 225 ? 10.639 31.511 -11.653 1.00 32.98 ? ? ? ? ? ? 205 THR A OG1 1
< ATOM 1560 C CG2 . THR A 1 225 ? 11.815 32.599 -13.494 1.00 32.80 ? ? ? ? ? ? 205 THR A CG2 1
< ATOM 1561 N N . TRP A 1 226 ? 7.804 32.574 -12.200 1.00 34.52 ? ? ? ? ? ? 206 TRP A N 1
< ATOM 1562 C CA . TRP A 1 226 ? 7.007 33.566 -11.470 1.00 36.98 ? ? ? ? ? ? 206 TRP A CA 1
< ATOM 1563 C C . TRP A 1 226 ? 7.554 33.888 -10.075 1.00 36.70 ? ? ? ? ? ? 206 TRP A C 1
< ATOM 1564 O O . TRP A 1 226 ? 7.098 34.843 -9.440 1.00 38.12 ? ? ? ? ? ? 206 TRP A O 1
< ATOM 1565 C CB . TRP A 1 226 ? 5.566 33.067 -11.292 1.00 38.43 ? ? ? ? ? ? 206 TRP A CB 1
< ATOM 1566 C CG . TRP A 1 226 ? 4.710 33.073 -12.527 1.00 40.39 ? ? ? ? ? ? 206 TRP A CG 1
< ATOM 1567 C CD1 . TRP A 1 226 ? 4.872 32.310 -13.657 1.00 40.38 ? ? ? ? ? ? 206 TRP A CD1 1
< ATOM 1568 C CD2 . TRP A 1 226 ? 3.512 33.831 -12.724 1.00 40.47 ? ? ? ? ? ? 206 TRP A CD2 1
< ATOM 1569 N NE1 . TRP A 1 226 ? 3.844 32.545 -14.538 1.00 39.26 ? ? ? ? ? ? 206 TRP A NE1 1
< ATOM 1570 C CE2 . TRP A 1 226 ? 2.995 33.477 -13.992 1.00 41.49 ? ? ? ? ? ? 206 TRP A CE2 1
< ATOM 1571 C CE3 . TRP A 1 226 ? 2.821 34.778 -11.949 1.00 41.59 ? ? ? ? ? ? 206 TRP A CE3 1
< ATOM 1572 C CZ2 . TRP A 1 226 ? 1.812 34.035 -14.503 1.00 42.05 ? ? ? ? ? ? 206 TRP A CZ2 1
< ATOM 1573 C CZ3 . TRP A 1 226 ? 1.643 35.331 -12.456 1.00 41.91 ? ? ? ? ? ? 206 TRP A CZ3 1
< ATOM 1574 C CH2 . TRP A 1 226 ? 1.154 34.957 -13.722 1.00 42.27 ? ? ? ? ? ? 206 TRP A CH2 1
< ATOM 1575 N N . TYR A 1 227 ? 8.513 33.086 -9.602 1.00 34.87 ? ? ? ? ? ? 207 TYR A N 1
< ATOM 1576 C CA . TYR A 1 227 ? 9.101 33.270 -8.273 1.00 34.50 ? ? ? ? ? ? 207 TYR A CA 1
< ATOM 1577 C C . TYR A 1 227 ? 9.599 34.692 -8.036 1.00 33.83 ? ? ? ? ? ? 207 TYR A C 1
< ATOM 1578 O O . TYR A 1 227 ? 10.505 35.155 -8.723 1.00 32.19 ? ? ? ? ? ? 207 TYR A O 1
< ATOM 1579 C CB . TYR A 1 227 ? 10.255 32.281 -8.064 1.00 34.31 ? ? ? ? ? ? 207 TYR A CB 1
< ATOM 1580 C CG . TYR A 1 227 ? 10.792 32.268 -6.657 1.00 33.13 ? ? ? ? ? ? 207 TYR A CG 1
< ATOM 1581 C CD1 . TYR A 1 227 ? 9.984 31.877 -5.589 1.00 33.58 ? ? ? ? ? ? 207 TYR A CD1 1
< ATOM 1582 C CD2 . TYR A 1 227 ? 12.105 32.669 -6.381 1.00 32.41 ? ? ? ? ? ? 207 TYR A CD2 1
< ATOM 1583 C CE1 . TYR A 1 227 ? 10.467 31.887 -4.272 1.00 34.68 ? ? ? ? ? ? 207 TYR A CE1 1
< ATOM 1584 C CE2 . TYR A 1 227 ? 12.596 32.680 -5.072 1.00 30.54 ? ? ? ? ? ? 207 TYR A CE2 1
< ATOM 1585 C CZ . TYR A 1 227 ? 11.775 32.292 -4.027 1.00 32.97 ? ? ? ? ? ? 207 TYR A CZ 1
< ATOM 1586 O OH . TYR A 1 227 ? 12.244 32.304 -2.732 1.00 34.50 ? ? ? ? ? ? 207 TYR A OH 1
< ATOM 1587 N N . GLY A 1 228 ? 9.003 35.364 -7.052 1.00 34.08 ? ? ? ? ? ? 208 GLY A N 1
< ATOM 1588 C CA . GLY A 1 228 ? 9.375 36.733 -6.732 1.00 34.23 ? ? ? ? ? ? 208 GLY A CA 1
< ATOM 1589 C C . GLY A 1 228 ? 10.843 36.950 -6.404 1.00 32.82 ? ? ? ? ? ? 208 GLY A C 1
< ATOM 1590 O O . GLY A 1 228 ? 11.407 37.989 -6.754 1.00 34.56 ? ? ? ? ? ? 208 GLY A O 1
< ATOM 1591 N N . GLY A 1 229 ? 11.468 35.982 -5.734 1.00 32.55 ? ? ? ? ? ? 209 GLY A N 1
< ATOM 1592 C CA . GLY A 1 229 ? 12.879 36.122 -5.383 1.00 30.61 ? ? ? ? ? ? 209 GLY A CA 1
< ATOM 1593 C C . GLY A 1 229 ? 13.833 36.466 -6.524 1.00 31.18 ? ? ? ? ? ? 209 GLY A C 1
< ATOM 1594 O O . GLY A 1 229 ? 14.884 37.088 -6.295 1.00 29.96 ? ? ? ? ? ? 209 GLY A O 1
< ATOM 1595 N N . GLU A 1 230 ? 13.495 36.075 -7.754 1.00 29.94 ? ? ? ? ? ? 210 GLU A N 1
< ATOM 1596 C CA . GLU A 1 230 ? 14.369 36.367 -8.888 1.00 30.32 ? ? ? ? ? ? 210 GLU A CA 1
< ATOM 1597 C C . GLU A 1 230 ? 14.548 37.873 -9.071 1.00 30.51 ? ? ? ? ? ? 210 GLU A C 1
< ATOM 1598 O O . GLU A 1 230 ? 15.597 38.315 -9.542 1.00 31.68 ? ? ? ? ? ? 210 GLU A O 1
< ATOM 1599 C CB . GLU A 1 230 ? 13.828 35.752 -10.191 1.00 30.65 ? ? ? ? ? ? 210 GLU A CB 1
< ATOM 1600 C CG . GLU A 1 230 ? 13.707 34.222 -10.186 1.00 29.25 ? ? ? ? ? ? 210 GLU A CG 1
< ATOM 1601 C CD . GLU A 1 230 ? 15.046 33.472 -10.295 1.00 31.09 ? ? ? ? ? ? 210 GLU A CD 1
< ATOM 1602 O OE1 . GLU A 1 230 ? 16.129 34.103 -10.347 1.00 28.36 ? ? ? ? ? ? 210 GLU A OE1 1
< ATOM 1603 O OE2 . GLU A 1 230 ? 15.000 32.225 -10.324 1.00 27.79 ? ? ? ? ? ? 210 GLU A OE2 1
< ATOM 1604 N N . MET A 1 231 ? 13.537 38.663 -8.709 1.00 31.85 ? ? ? ? ? ? 211 MET A N 1
< ATOM 1605 C CA . MET A 1 231 ? 13.658 40.112 -8.842 1.00 33.65 ? ? ? ? ? ? 211 MET A CA 1
< ATOM 1606 C C . MET A 1 231 ? 14.556 40.663 -7.726 1.00 33.66 ? ? ? ? ? ? 211 MET A C 1
< ATOM 1607 O O . MET A 1 231 ? 15.457 41.477 -7.982 1.00 35.00 ? ? ? ? ? ? 211 MET A O 1
< ATOM 1608 C CB . MET A 1 231 ? 12.281 40.774 -8.795 1.00 35.37 ? ? ? ? ? ? 211 MET A CB 1
< ATOM 1609 C CG . MET A 1 231 ? 11.407 40.399 -9.996 1.00 38.55 ? ? ? ? ? ? 211 MET A CG 1
< ATOM 1610 S SD . MET A 1 231 ? 9.861 41.303 -10.092 1.00 42.81 ? ? ? ? ? ? 211 MET A SD 1
< ATOM 1611 C CE . MET A 1 231 ? 8.801 40.274 -9.134 1.00 31.74 ? ? ? ? ? ? 211 MET A CE 1
< ATOM 1612 N N . LYS A 1 232 ? 14.331 40.185 -6.507 1.00 29.14 ? ? ? ? ? ? 212 LYS A N 1
< ATOM 1613 C CA . LYS A 1 232 ? 15.115 40.612 -5.342 1.00 28.63 ? ? ? ? ? ? 212 LYS A CA 1
< ATOM 1614 C C . LYS A 1 232 ? 16.595 40.215 -5.490 1.00 27.37 ? ? ? ? ? ? 212 LYS A C 1
< ATOM 1615 O O . LYS A 1 232 ? 17.494 41.069 -5.427 1.00 26.22 ? ? ? ? ? ? 212 LYS A O 1
< ATOM 1616 C CB . LYS A 1 232 ? 14.517 39.980 -4.074 1.00 29.99 ? ? ? ? ? ? 212 LYS A CB 1
< ATOM 1617 C CG . LYS A 1 232 ? 15.385 40.043 -2.811 1.00 32.18 ? ? ? ? ? ? 212 LYS A CG 1
< ATOM 1618 C CD . LYS A 1 232 ? 14.819 39.115 -1.772 1.00 30.27 ? ? ? ? ? ? 212 LYS A CD 1
< ATOM 1619 C CE . LYS A 1 232 ? 15.822 38.749 -0.698 1.00 30.87 ? ? ? ? ? ? 212 LYS A CE 1
< ATOM 1620 N NZ . LYS A 1 232 ? 16.128 39.892 0.181 1.00 30.94 ? ? ? ? ? ? 212 LYS A NZ 1
< ATOM 1621 N N . LYS A 1 233 ? 16.847 38.930 -5.716 1.00 26.45 ? ? ? ? ? ? 213 LYS A N 1
< ATOM 1622 C CA . LYS A 1 233 ? 18.223 38.448 -5.831 1.00 27.62 ? ? ? ? ? ? 213 LYS A CA 1
< ATOM 1623 C C . LYS A 1 233 ? 18.934 38.849 -7.121 1.00 27.68 ? ? ? ? ? ? 213 LYS A C 1
< ATOM 1624 O O . LYS A 1 233 ? 20.163 38.837 -7.177 1.00 26.05 ? ? ? ? ? ? 213 LYS A O 1
< ATOM 1625 C CB . LYS A 1 233 ? 18.274 36.929 -5.633 1.00 27.18 ? ? ? ? ? ? 213 LYS A CB 1
< ATOM 1626 C CG . LYS A 1 233 ? 17.907 36.483 -4.193 1.00 30.78 ? ? ? ? ? ? 213 LYS A CG 1
< ATOM 1627 C CD . LYS A 1 233 ? 18.763 37.182 -3.138 1.00 33.86 ? ? ? ? ? ? 213 LYS A CD 1
< ATOM 1628 C CE . LYS A 1 233 ? 18.577 36.555 -1.743 1.00 38.20 ? ? ? ? ? ? 213 LYS A CE 1
< ATOM 1629 N NZ . LYS A 1 233 ? 19.428 37.245 -0.725 1.00 38.93 ? ? ? ? ? ? 213 LYS A NZ 1
< ATOM 1630 N N . GLY A 1 234 ? 18.167 39.196 -8.156 1.00 27.67 ? ? ? ? ? ? 214 GLY A N 1
< ATOM 1631 C CA . GLY A 1 234 ? 18.780 39.631 -9.404 1.00 26.27 ? ? ? ? ? ? 214 GLY A CA 1
< ATOM 1632 C C . GLY A 1 234 ? 19.414 41.000 -9.200 1.00 25.25 ? ? ? ? ? ? 214 GLY A C 1
< ATOM 1633 O O . GLY A 1 234 ? 20.562 41.264 -9.614 1.00 21.53 ? ? ? ? ? ? 214 GLY A O 1
< ATOM 1634 N N . MET A 1 235 ? 18.677 41.887 -8.541 1.00 23.99 ? ? ? ? ? ? 215 MET A N 1
< ATOM 1635 C CA . MET A 1 235 ? 19.208 43.215 -8.295 1.00 26.03 ? ? ? ? ? ? 215 MET A CA 1
< ATOM 1636 C C . MET A 1 235 ? 20.347 43.139 -7.270 1.00 23.46 ? ? ? ? ? ? 215 MET A C 1
< ATOM 1637 O O . MET A 1 235 ? 21.292 43.935 -7.328 1.00 22.47 ? ? ? ? ? ? 215 MET A O 1
< ATOM 1638 C CB . MET A 1 235 ? 18.094 44.164 -7.831 1.00 27.90 ? ? ? ? ? ? 215 MET A CB 1
< ATOM 1639 C CG . MET A 1 235 ? 17.153 44.595 -8.964 1.00 30.76 ? ? ? ? ? ? 215 MET A CG 1
< ATOM 1640 S SD . MET A 1 235 ? 17.999 45.266 -10.449 1.00 32.22 ? ? ? ? ? ? 215 MET A SD 1
< ATOM 1641 C CE . MET A 1 235 ? 19.230 46.333 -9.725 1.00 35.77 ? ? ? ? ? ? 215 MET A CE 1
< ATOM 1642 N N . PHE A 1 236 ? 20.265 42.184 -6.346 1.00 22.52 ? ? ? ? ? ? 216 PHE A N 1
< ATOM 1643 C CA . PHE A 1 236 ? 21.341 42.024 -5.350 1.00 24.36 ? ? ? ? ? ? 216 PHE A CA 1
< ATOM 1644 C C . PHE A 1 236 ? 22.625 41.631 -6.110 1.00 23.20 ? ? ? ? ? ? 216 PHE A C 1
< ATOM 1645 O O . PHE A 1 236 ? 23.707 42.167 -5.848 1.00 24.22 ? ? ? ? ? ? 216 PHE A O 1
< ATOM 1646 C CB . PHE A 1 236 ? 20.957 40.952 -4.313 1.00 22.67 ? ? ? ? ? ? 216 PHE A CB 1
< ATOM 1647 C CG . PHE A 1 236 ? 21.996 40.741 -3.222 1.00 22.37 ? ? ? ? ? ? 216 PHE A CG 1
< ATOM 1648 C CD1 . PHE A 1 236 ? 22.611 41.824 -2.602 1.00 22.31 ? ? ? ? ? ? 216 PHE A CD1 1
< ATOM 1649 C CD2 . PHE A 1 236 ? 22.315 39.455 -2.796 1.00 24.15 ? ? ? ? ? ? 216 PHE A CD2 1
< ATOM 1650 C CE1 . PHE A 1 236 ? 23.536 41.624 -1.558 1.00 23.68 ? ? ? ? ? ? 216 PHE A CE1 1
< ATOM 1651 C CE2 . PHE A 1 236 ? 23.236 39.241 -1.753 1.00 23.84 ? ? ? ? ? ? 216 PHE A CE2 1
< ATOM 1652 C CZ . PHE A 1 236 ? 23.847 40.324 -1.137 1.00 20.09 ? ? ? ? ? ? 216 PHE A CZ 1
< ATOM 1653 N N . SER A 1 237 ? 22.501 40.723 -7.075 1.00 24.73 ? ? ? ? ? ? 217 SER A N 1
< ATOM 1654 C CA . SER A 1 237 ? 23.655 40.306 -7.889 1.00 23.96 ? ? ? ? ? ? 217 SER A CA 1
< ATOM 1655 C C . SER A 1 237 ? 24.266 41.493 -8.634 1.00 25.51 ? ? ? ? ? ? 217 SER A C 1
< ATOM 1656 O O . SER A 1 237 ? 25.494 41.575 -8.794 1.00 23.26 ? ? ? ? ? ? 217 SER A O 1
< ATOM 1657 C CB . SER A 1 237 ? 23.232 39.238 -8.920 1.00 24.33 ? ? ? ? ? ? 217 SER A CB 1
< ATOM 1658 O OG . SER A 1 237 ? 22.715 38.076 -8.292 1.00 25.72 ? ? ? ? ? ? 217 SER A OG 1
< ATOM 1659 N N . MET A 1 238 ? 23.420 42.412 -9.109 1.00 23.11 ? ? ? ? ? ? 218 MET A N 1
< ATOM 1660 C CA . MET A 1 238 ? 23.923 43.569 -9.819 1.00 24.09 ? ? ? ? ? ? 218 MET A CA 1
< ATOM 1661 C C . MET A 1 238 ? 24.617 44.514 -8.834 1.00 23.01 ? ? ? ? ? ? 218 MET A C 1
< ATOM 1662 O O . MET A 1 238 ? 25.658 45.071 -9.149 1.00 23.26 ? ? ? ? ? ? 218 MET A O 1
< ATOM 1663 C CB . MET A 1 238 ? 22.785 44.296 -10.564 1.00 25.03 ? ? ? ? ? ? 218 MET A CB 1
< ATOM 1664 C CG . MET A 1 238 ? 22.177 43.504 -11.720 1.00 25.52 ? ? ? ? ? ? 218 MET A CG 1
< ATOM 1665 S SD . MET A 1 238 ? 23.346 43.000 -13.024 1.00 29.32 ? ? ? ? ? ? 218 MET A SD 1
< ATOM 1666 C CE . MET A 1 238 ? 23.819 41.341 -12.492 1.00 26.87 ? ? ? ? ? ? 218 MET A CE 1
< ATOM 1667 N N . MET A 1 239 ? 24.045 44.712 -7.649 1.00 23.04 ? ? ? ? ? ? 219 MET A N 1
< ATOM 1668 C CA . MET A 1 239 ? 24.712 45.570 -6.663 1.00 23.23 ? ? ? ? ? ? 219 MET A CA 1
< ATOM 1669 C C . MET A 1 239 ? 26.078 44.901 -6.358 1.00 21.64 ? ? ? ? ? ? 219 MET A C 1
< ATOM 1670 O O . MET A 1 239 ? 27.090 45.574 -6.227 1.00 20.95 ? ? ? ? ? ? 219 MET A O 1
< ATOM 1671 C CB . MET A 1 239 ? 23.892 45.657 -5.370 1.00 23.48 ? ? ? ? ? ? 219 MET A CB 1
< ATOM 1672 C CG . MET A 1 239 ? 22.531 46.320 -5.517 1.00 24.19 ? ? ? ? ? ? 219 MET A CG 1
< ATOM 1673 S SD . MET A 1 239 ? 22.673 48.071 -5.840 1.00 26.28 ? ? ? ? ? ? 219 MET A SD 1
< ATOM 1674 C CE . MET A 1 239 ? 22.867 48.716 -4.161 1.00 25.72 ? ? ? ? ? ? 219 MET A CE 1
< ATOM 1675 N N . ASN A 1 240 ? 26.096 43.576 -6.266 1.00 20.49 ? ? ? ? ? ? 220 ASN A N 1
< ATOM 1676 C CA . ASN A 1 240 ? 27.349 42.853 -5.994 1.00 22.87 ? ? ? ? ? ? 220 ASN A CA 1
< ATOM 1677 C C . ASN A 1 240 ? 28.380 43.004 -7.114 1.00 25.53 ? ? ? ? ? ? 220 ASN A C 1
< ATOM 1678 O O . ASN A 1 240 ? 29.537 42.583 -6.972 1.00 24.86 ? ? ? ? ? ? 220 ASN A O 1
< ATOM 1679 C CB . ASN A 1 240 ? 27.092 41.359 -5.761 1.00 22.97 ? ? ? ? ? ? 220 ASN A CB 1
< ATOM 1680 C CG . ASN A 1 240 ? 26.510 41.075 -4.381 1.00 24.22 ? ? ? ? ? ? 220 ASN A CG 1
< ATOM 1681 O OD1 . ASN A 1 240 ? 26.736 41.828 -3.439 1.00 24.38 ? ? ? ? ? ? 220 ASN A OD1 1
< ATOM 1682 N ND2 . ASN A 1 240 ? 25.779 39.973 -4.257 1.00 22.84 ? ? ? ? ? ? 220 ASN A ND2 1
< ATOM 1683 N N . TYR A 1 241 ? 27.957 43.563 -8.240 1.00 22.85 ? ? ? ? ? ? 221 TYR A N 1
< ATOM 1684 C CA . TYR A 1 241 ? 28.892 43.811 -9.324 1.00 24.47 ? ? ? ? ? ? 221 TYR A CA 1
< ATOM 1685 C C . TYR A 1 241 ? 29.378 45.262 -9.238 1.00 23.80 ? ? ? ? ? ? 221 TYR A C 1
< ATOM 1686 O O . TYR A 1 241 ? 30.563 45.529 -9.066 1.00 24.07 ? ? ? ? ? ? 221 TYR A O 1
< ATOM 1687 C CB . TYR A 1 241 ? 28.223 43.572 -10.681 1.00 24.46 ? ? ? ? ? ? 221 TYR A CB 1
< ATOM 1688 C CG . TYR A 1 241 ? 29.106 43.955 -11.848 1.00 25.09 ? ? ? ? ? ? 221 TYR A CG 1
< ATOM 1689 C CD1 . TYR A 1 241 ? 30.111 43.096 -12.301 1.00 28.07 ? ? ? ? ? ? 221 TYR A CD1 1
< ATOM 1690 C CD2 . TYR A 1 241 ? 28.964 45.196 -12.472 1.00 28.38 ? ? ? ? ? ? 221 TYR A CD2 1
< ATOM 1691 C CE1 . TYR A 1 241 ? 30.962 43.465 -13.352 1.00 26.08 ? ? ? ? ? ? 221 TYR A CE1 1
< ATOM 1692 C CE2 . TYR A 1 241 ? 29.803 45.580 -13.519 1.00 28.73 ? ? ? ? ? ? 221 TYR A CE2 1
< ATOM 1693 C CZ . TYR A 1 241 ? 30.797 44.716 -13.953 1.00 29.97 ? ? ? ? ? ? 221 TYR A CZ 1
< ATOM 1694 O OH . TYR A 1 241 ? 31.628 45.100 -14.982 1.00 30.10 ? ? ? ? ? ? 221 TYR A OH 1
< ATOM 1695 N N . PHE A 1 242 ? 28.456 46.217 -9.327 1.00 25.59 ? ? ? ? ? ? 222 PHE A N 1
< ATOM 1696 C CA . PHE A 1 242 ? 28.851 47.620 -9.298 1.00 25.14 ? ? ? ? ? ? 222 PHE A CA 1
< ATOM 1697 C C . PHE A 1 242 ? 29.531 48.172 -8.052 1.00 25.73 ? ? ? ? ? ? 222 PHE A C 1
< ATOM 1698 O O . PHE A 1 242 ? 30.539 48.896 -8.155 1.00 25.17 ? ? ? ? ? ? 222 PHE A O 1
< ATOM 1699 C CB . PHE A 1 242 ? 27.640 48.506 -9.609 1.00 28.78 ? ? ? ? ? ? 222 PHE A CB 1
< ATOM 1700 C CG . PHE A 1 242 ? 27.095 48.307 -10.986 1.00 29.77 ? ? ? ? ? ? 222 PHE A CG 1
< ATOM 1701 C CD1 . PHE A 1 242 ? 27.815 48.727 -12.095 1.00 32.61 ? ? ? ? ? ? 222 PHE A CD1 1
< ATOM 1702 C CD2 . PHE A 1 242 ? 25.880 47.667 -11.174 1.00 31.23 ? ? ? ? ? ? 222 PHE A CD2 1
< ATOM 1703 C CE1 . PHE A 1 242 ? 27.333 48.508 -13.379 1.00 32.84 ? ? ? ? ? ? 222 PHE A CE1 1
< ATOM 1704 C CE2 . PHE A 1 242 ? 25.386 47.438 -12.453 1.00 34.03 ? ? ? ? ? ? 222 PHE A CE2 1
< ATOM 1705 C CZ . PHE A 1 242 ? 26.120 47.864 -13.560 1.00 34.01 ? ? ? ? ? ? 222 PHE A CZ 1
< ATOM 1706 N N . LEU A 1 243 ? 28.998 47.853 -6.875 1.00 24.35 ? ? ? ? ? ? 223 LEU A N 1
< ATOM 1707 C CA . LEU A 1 243 ? 29.558 48.427 -5.654 1.00 23.88 ? ? ? ? ? ? 223 LEU A CA 1
< ATOM 1708 C C . LEU A 1 243 ? 31.002 48.058 -5.306 1.00 22.45 ? ? ? ? ? ? 223 LEU A C 1
< ATOM 1709 O O . LEU A 1 243 ? 31.825 48.943 -5.085 1.00 25.36 ? ? ? ? ? ? 223 LEU A O 1
< ATOM 1710 C CB . LEU A 1 243 ? 28.632 48.143 -4.455 1.00 23.18 ? ? ? ? ? ? 223 LEU A CB 1
< ATOM 1711 C CG . LEU A 1 243 ? 27.537 49.207 -4.225 1.00 26.51 ? ? ? ? ? ? 223 LEU A CG 1
< ATOM 1712 C CD1 . LEU A 1 243 ? 26.729 49.415 -5.510 1.00 24.98 ? ? ? ? ? ? 223 LEU A CD1 1
< ATOM 1713 C CD2 . LEU A 1 243 ? 26.621 48.786 -3.056 1.00 25.36 ? ? ? ? ? ? 223 LEU A CD2 1
< ATOM 1714 N N . PRO A 1 244 ? 31.339 46.760 -5.277 1.00 22.49 ? ? ? ? ? ? 224 PRO A N 1
< ATOM 1715 C CA . PRO A 1 244 ? 32.731 46.459 -4.925 1.00 23.27 ? ? ? ? ? ? 224 PRO A CA 1
< ATOM 1716 C C . PRO A 1 244 ? 33.776 47.078 -5.862 1.00 25.56 ? ? ? ? ? ? 224 PRO A C 1
< ATOM 1717 O O . PRO A 1 244 ? 34.895 47.369 -5.434 1.00 25.71 ? ? ? ? ? ? 224 PRO A O 1
< ATOM 1718 C CB . PRO A 1 244 ? 32.765 44.931 -4.914 1.00 23.13 ? ? ? ? ? ? 224 PRO A CB 1
< ATOM 1719 C CG . PRO A 1 244 ? 31.328 44.577 -4.459 1.00 24.48 ? ? ? ? ? ? 224 PRO A CG 1
< ATOM 1720 C CD . PRO A 1 244 ? 30.524 45.532 -5.331 1.00 21.56 ? ? ? ? ? ? 224 PRO A CD 1
< ATOM 1721 N N . LEU A 1 245 ? 33.407 47.279 -7.123 1.00 25.73 ? ? ? ? ? ? 225 LEU A N 1
< ATOM 1722 C CA . LEU A 1 245 ? 34.316 47.865 -8.099 1.00 28.49 ? ? ? ? ? ? 225 LEU A CA 1
< ATOM 1723 C C . LEU A 1 245 ? 34.575 49.329 -7.756 1.00 29.65 ? ? ? ? ? ? 225 LEU A C 1
< ATOM 1724 O O . LEU A 1 245 ? 35.576 49.901 -8.195 1.00 29.29 ? ? ? ? ? ? 225 LEU A O 1
< ATOM 1725 C CB . LEU A 1 245 ? 33.738 47.710 -9.515 1.00 27.73 ? ? ? ? ? ? 225 LEU A CB 1
< ATOM 1726 C CG . LEU A 1 245 ? 33.648 46.252 -10.018 1.00 27.87 ? ? ? ? ? ? 225 LEU A CG 1
< ATOM 1727 C CD1 . LEU A 1 245 ? 32.999 46.208 -11.395 1.00 30.03 ? ? ? ? ? ? 225 LEU A CD1 1
< ATOM 1728 C CD2 . LEU A 1 245 ? 35.048 45.623 -10.090 1.00 31.12 ? ? ? ? ? ? 225 LEU A CD2 1
< ATOM 1729 N N . LYS A 1 246 ? 33.692 49.908 -6.943 1.00 28.74 ? ? ? ? ? ? 226 LYS A N 1
< ATOM 1730 C CA . LYS A 1 246 ? 33.807 51.295 -6.488 1.00 30.90 ? ? ? ? ? ? 226 LYS A CA 1
< ATOM 1731 C C . LYS A 1 246 ? 34.299 51.369 -5.034 1.00 29.61 ? ? ? ? ? ? 226 LYS A C 1
< ATOM 1732 O O . LYS A 1 246 ? 34.242 52.425 -4.398 1.00 29.89 ? ? ? ? ? ? 226 LYS A O 1
< ATOM 1733 C CB . LYS A 1 246 ? 32.458 52.013 -6.576 1.00 34.23 ? ? ? ? ? ? 226 LYS A CB 1
< ATOM 1734 C CG . LYS A 1 246 ? 31.944 52.287 -7.972 1.00 37.68 ? ? ? ? ? ? 226 LYS A CG 1
< ATOM 1735 C CD . LYS A 1 246 ? 30.667 53.153 -7.931 1.00 41.53 ? ? ? ? ? ? 226 LYS A CD 1
< ATOM 1736 C CE . LYS A 1 246 ? 29.500 52.463 -7.200 1.00 43.84 ? ? ? ? ? ? 226 LYS A CE 1
< ATOM 1737 N NZ . LYS A 1 246 ? 28.237 53.299 -7.171 1.00 44.36 ? ? ? ? ? ? 226 LYS A NZ 1
< ATOM 1738 N N . GLY A 1 247 ? 34.771 50.245 -4.502 1.00 27.07 ? ? ? ? ? ? 227 GLY A N 1
< ATOM 1739 C CA . GLY A 1 247 ? 35.267 50.223 -3.143 1.00 24.82 ? ? ? ? ? ? 227 GLY A CA 1
< ATOM 1740 C C . GLY A 1 247 ? 34.198 50.155 -2.064 1.00 25.49 ? ? ? ? ? ? 227 GLY A C 1
< ATOM 1741 O O . GLY A 1 247 ? 34.491 50.393 -0.898 1.00 24.17 ? ? ? ? ? ? 227 GLY A O 1
< ATOM 1742 N N . VAL A 1 248 ? 32.967 49.821 -2.444 1.00 23.46 ? ? ? ? ? ? 228 VAL A N 1
< ATOM 1743 C CA . VAL A 1 248 ? 31.863 49.740 -1.481 1.00 23.74 ? ? ? ? ? ? 228 VAL A CA 1
< ATOM 1744 C C . VAL A 1 248 ? 31.539 48.272 -1.206 1.00 22.35 ? ? ? ? ? ? 228 VAL A C 1
< ATOM 1745 O O . VAL A 1 248 ? 31.394 47.481 -2.131 1.00 22.16 ? ? ? ? ? ? 228 VAL A O 1
< ATOM 1746 C CB . VAL A 1 248 ? 30.603 50.473 -2.046 1.00 23.33 ? ? ? ? ? ? 228 VAL A CB 1
< ATOM 1747 C CG1 . VAL A 1 248 ? 29.397 50.364 -1.065 1.00 17.87 ? ? ? ? ? ? 228 VAL A CG1 1
< ATOM 1748 C CG2 . VAL A 1 248 ? 30.942 51.949 -2.277 1.00 21.72 ? ? ? ? ? ? 228 VAL A CG2 1
< ATOM 1749 N N . ALA A 1 249 ? 31.446 47.894 0.063 1.00 21.70 ? ? ? ? ? ? 229 ALA A N 1
< ATOM 1750 C CA . ALA A 1 249 ? 31.133 46.510 0.362 1.00 21.07 ? ? ? ? ? ? 229 ALA A CA 1
< ATOM 1751 C C . ALA A 1 249 ? 29.662 46.268 0.009 1.00 21.60 ? ? ? ? ? ? 229 ALA A C 1
< ATOM 1752 O O . ALA A 1 249 ? 28.821 47.158 0.171 1.00 21.55 ? ? ? ? ? ? 229 ALA A O 1
< ATOM 1753 C CB . ALA A 1 249 ? 31.394 46.209 1.851 1.00 20.45 ? ? ? ? ? ? 229 ALA A CB 1
< ATOM 1754 N N . SER A 1 250 ? 29.369 45.078 -0.507 1.00 21.43 ? ? ? ? ? ? 230 SER A N 1
< ATOM 1755 C CA . SER A 1 250 ? 27.994 44.679 -0.884 1.00 22.65 ? ? ? ? ? ? 230 SER A CA 1
< ATOM 1756 C C . SER A 1 250 ? 27.896 43.344 -0.165 1.00 23.53 ? ? ? ? ? ? 230 SER A C 1
< ATOM 1757 O O . SER A 1 250 ? 28.573 42.364 -0.537 1.00 22.83 ? ? ? ? ? ? 230 SER A O 1
< ATOM 1758 C CB . SER A 1 250 ? 27.871 44.534 -2.416 1.00 25.68 ? ? ? ? ? ? 230 SER A CB 1
< ATOM 1759 O OG . SER A 1 250 ? 26.514 44.320 -2.831 1.00 26.33 ? ? ? ? ? ? 230 SER A OG 1
< ATOM 1760 N N . MET A 1 251 ? 27.019 43.298 0.837 1.00 21.47 ? ? ? ? ? ? 231 MET A N 1
< ATOM 1761 C CA . MET A 1 251 ? 26.965 42.153 1.737 1.00 20.40 ? ? ? ? ? ? 231 MET A CA 1
< ATOM 1762 C C . MET A 1 251 ? 25.663 41.406 1.940 1.00 19.87 ? ? ? ? ? ? 231 MET A C 1
< ATOM 1763 O O . MET A 1 251 ? 24.595 42.015 1.987 1.00 20.59 ? ? ? ? ? ? 231 MET A O 1
< ATOM 1764 C CB . MET A 1 251 ? 27.455 42.648 3.113 1.00 20.72 ? ? ? ? ? ? 231 MET A CB 1
< ATOM 1765 C CG . MET A 1 251 ? 28.749 43.508 3.017 1.00 22.06 ? ? ? ? ? ? 231 MET A CG 1
< ATOM 1766 S SD . MET A 1 251 ? 29.251 44.359 4.531 1.00 21.17 ? ? ? ? ? ? 231 MET A SD 1
< ATOM 1767 C CE . MET A 1 251 ? 29.184 43.246 5.650 1.00 36.44 ? ? ? ? ? ? 231 MET A CE 1
< ATOM 1768 N N . HIS A 1 252 ? 25.765 40.084 2.084 1.00 18.44 ? ? ? ? ? ? 232 HIS A N 1
< ATOM 1769 C CA . HIS A 1 252 ? 24.574 39.272 2.359 1.00 19.17 ? ? ? ? ? ? 232 HIS A CA 1
< ATOM 1770 C C . HIS A 1 252 ? 24.594 39.130 3.876 1.00 20.34 ? ? ? ? ? ? 232 HIS A C 1
< ATOM 1771 O O . HIS A 1 252 ? 25.190 38.209 4.420 1.00 22.58 ? ? ? ? ? ? 232 HIS A O 1
< ATOM 1772 C CB . HIS A 1 252 ? 24.678 37.908 1.688 1.00 21.31 ? ? ? ? ? ? 232 HIS A CB 1
< ATOM 1773 C CG . HIS A 1 252 ? 23.386 37.155 1.674 1.00 23.03 ? ? ? ? ? ? 232 HIS A CG 1
< ATOM 1774 N ND1 . HIS A 1 252 ? 23.323 35.775 1.659 1.00 22.65 ? ? ? ? ? ? 232 HIS A ND1 1
< ATOM 1775 C CD2 . HIS A 1 252 ? 22.105 37.593 1.689 1.00 22.96 ? ? ? ? ? ? 232 HIS A CD2 1
< ATOM 1776 C CE1 . HIS A 1 252 ? 22.056 35.397 1.672 1.00 22.97 ? ? ? ? ? ? 232 HIS A CE1 1
< ATOM 1777 N NE2 . HIS A 1 252 ? 21.296 36.481 1.692 1.00 22.79 ? ? ? ? ? ? 232 HIS A NE2 1
< ATOM 1778 N N . CYS A 1 253 ? 23.971 40.081 4.573 1.00 19.98 ? ? ? ? ? ? 233 CYS A N 1
< ATOM 1779 C CA . CYS A 1 253 ? 23.986 40.068 6.028 1.00 20.99 ? ? ? ? ? ? 233 CYS A CA 1
< ATOM 1780 C C . CYS A 1 253 ? 22.804 40.836 6.584 1.00 20.43 ? ? ? ? ? ? 233 CYS A C 1
< ATOM 1781 O O . CYS A 1 253 ? 22.117 41.528 5.839 1.00 19.55 ? ? ? ? ? ? 233 CYS A O 1
< ATOM 1782 C CB . CYS A 1 253 ? 25.268 40.768 6.521 1.00 20.21 ? ? ? ? ? ? 233 CYS A CB 1
< ATOM 1783 S SG . CYS A 1 253 ? 25.300 42.604 6.137 1.00 21.39 ? ? ? ? ? ? 233 CYS A SG 1
< ATOM 1784 N N . SER A 1 254 ? 22.572 40.704 7.894 1.00 19.85 ? ? ? ? ? ? 234 SER A N 1
< ATOM 1785 C CA . SER A 1 254 ? 21.556 41.521 8.550 1.00 22.04 ? ? ? ? ? ? 234 SER A CA 1
< ATOM 1786 C C . SER A 1 254 ? 22.392 42.615 9.277 1.00 22.65 ? ? ? ? ? ? 234 SER A C 1
< ATOM 1787 O O . SER A 1 254 ? 23.638 42.525 9.358 1.00 21.88 ? ? ? ? ? ? 234 SER A O 1
< ATOM 1788 C CB . SER A 1 254 ? 20.748 40.698 9.564 1.00 26.14 ? ? ? ? ? ? 234 SER A CB 1
< ATOM 1789 O OG . SER A 1 254 ? 21.595 40.189 10.585 1.00 33.21 ? ? ? ? ? ? 234 SER A OG 1
< ATOM 1790 N N . ALA A 1 255 ? 21.733 43.659 9.775 1.00 20.81 ? ? ? ? ? ? 235 ALA A N 1
< ATOM 1791 C CA . ALA A 1 255 ? 22.454 44.717 10.479 1.00 21.75 ? ? ? ? ? ? 235 ALA A CA 1
< ATOM 1792 C C . ALA A 1 255 ? 21.527 45.398 11.480 1.00 22.25 ? ? ? ? ? ? 235 ALA A C 1
< ATOM 1793 O O . ALA A 1 255 ? 20.331 45.538 11.228 1.00 22.16 ? ? ? ? ? ? 235 ALA A O 1
< ATOM 1794 C CB . ALA A 1 255 ? 22.972 45.751 9.468 1.00 20.37 ? ? ? ? ? ? 235 ALA A CB 1
< ATOM 1795 N N . ASN A 1 256 ? 22.062 45.774 12.635 1.00 22.16 ? ? ? ? ? ? 236 ASN A N 1
< ATOM 1796 C CA . ASN A 1 256 ? 21.227 46.490 13.586 1.00 23.13 ? ? ? ? ? ? 236 ASN A CA 1
< ATOM 1797 C C . ASN A 1 256 ? 22.063 47.555 14.284 1.00 22.22 ? ? ? ? ? ? 236 ASN A C 1
< ATOM 1798 O O . ASN A 1 256 ? 23.283 47.621 14.107 1.00 21.48 ? ? ? ? ? ? 236 ASN A O 1
< ATOM 1799 C CB . ASN A 1 256 ? 20.504 45.548 14.585 1.00 22.28 ? ? ? ? ? ? 236 ASN A CB 1
< ATOM 1800 C CG . ASN A 1 256 ? 21.447 44.741 15.458 1.00 27.33 ? ? ? ? ? ? 236 ASN A CG 1
< ATOM 1801 O OD1 . ASN A 1 256 ? 22.582 45.144 15.718 1.00 24.98 ? ? ? ? ? ? 236 ASN A OD1 1
< ATOM 1802 N ND2 . ASN A 1 256 ? 20.957 43.594 15.949 1.00 24.07 ? ? ? ? ? ? 236 ASN A ND2 1
< ATOM 1803 N N . VAL A 1 257 ? 21.411 48.407 15.061 1.00 22.15 ? ? ? ? ? ? 237 VAL A N 1
< ATOM 1804 C CA . VAL A 1 257 ? 22.129 49.506 15.701 1.00 22.31 ? ? ? ? ? ? 237 VAL A CA 1
< ATOM 1805 C C . VAL A 1 257 ? 21.632 49.744 17.124 1.00 23.86 ? ? ? ? ? ? 237 VAL A C 1
< ATOM 1806 O O . VAL A 1 257 ? 20.414 49.736 17.392 1.00 22.24 ? ? ? ? ? ? 237 VAL A O 1
< ATOM 1807 C CB . VAL A 1 257 ? 21.991 50.798 14.812 1.00 24.06 ? ? ? ? ? ? 237 VAL A CB 1
< ATOM 1808 C CG1 . VAL A 1 257 ? 20.536 51.125 14.593 1.00 24.26 ? ? ? ? ? ? 237 VAL A CG1 1
< ATOM 1809 C CG2 . VAL A 1 257 ? 22.721 52.004 15.452 1.00 23.13 ? ? ? ? ? ? 237 VAL A CG2 1
< ATOM 1810 N N . GLY A 1 258 ? 22.588 49.908 18.035 1.00 23.12 ? ? ? ? ? ? 238 GLY A N 1
< ATOM 1811 C CA . GLY A 1 258 ? 22.263 50.137 19.428 1.00 23.50 ? ? ? ? ? ? 238 GLY A CA 1
< ATOM 1812 C C . GLY A 1 258 ? 21.671 51.519 19.652 1.00 25.17 ? ? ? ? ? ? 238 GLY A C 1
< ATOM 1813 O O . GLY A 1 258 ? 21.692 52.380 18.765 1.00 23.51 ? ? ? ? ? ? 238 GLY A O 1
< ATOM 1814 N N . LYS A 1 259 ? 21.133 51.730 20.843 1.00 25.50 ? ? ? ? ? ? 239 LYS A N 1
< ATOM 1815 C CA . LYS A 1 259 ? 20.532 53.009 21.175 1.00 29.47 ? ? ? ? ? ? 239 LYS A CA 1
< ATOM 1816 C C . LYS A 1 259 ? 21.552 54.136 21.012 1.00 27.21 ? ? ? ? ? ? 239 LYS A C 1
< ATOM 1817 O O . LYS A 1 259 ? 21.192 55.239 20.616 1.00 25.91 ? ? ? ? ? ? 239 LYS A O 1
< ATOM 1818 C CB . LYS A 1 259 ? 20.015 52.986 22.616 1.00 34.07 ? ? ? ? ? ? 239 LYS A CB 1
< ATOM 1819 C CG . LYS A 1 259 ? 18.762 52.132 22.788 1.00 41.28 ? ? ? ? ? ? 239 LYS A CG 1
< ATOM 1820 C CD . LYS A 1 259 ? 18.317 52.049 24.251 1.00 45.98 ? ? ? ? ? ? 239 LYS A CD 1
< ATOM 1821 C CE . LYS A 1 259 ? 17.136 51.086 24.393 1.00 47.58 ? ? ? ? ? ? 239 LYS A CE 1
< ATOM 1822 N NZ . LYS A 1 259 ? 16.777 50.838 25.824 1.00 51.45 ? ? ? ? ? ? 239 LYS A NZ 1
< ATOM 1823 N N . ASP A 1 260 ? 22.823 53.847 21.289 1.00 26.58 ? ? ? ? ? ? 240 ASP A N 1
< ATOM 1824 C CA . ASP A 1 260 ? 23.859 54.883 21.181 1.00 27.53 ? ? ? ? ? ? 240 ASP A CA 1
< ATOM 1825 C C . ASP A 1 260 ? 24.392 55.109 19.777 1.00 25.89 ? ? ? ? ? ? 240 ASP A C 1
< ATOM 1826 O O . ASP A 1 260 ? 25.201 56.011 19.570 1.00 23.52 ? ? ? ? ? ? 240 ASP A O 1
< ATOM 1827 C CB . ASP A 1 260 ? 25.039 54.580 22.104 1.00 32.18 ? ? ? ? ? ? 240 ASP A CB 1
< ATOM 1828 C CG . ASP A 1 260 ? 24.616 54.412 23.548 1.00 38.23 ? ? ? ? ? ? 240 ASP A CG 1
< ATOM 1829 O OD1 . ASP A 1 260 ? 23.512 54.899 23.923 1.00 42.93 ? ? ? ? ? ? 240 ASP A OD1 1
< ATOM 1830 O OD2 . ASP A 1 260 ? 25.394 53.797 24.311 1.00 43.90 ? ? ? ? ? ? 240 ASP A OD2 1
< ATOM 1831 N N . GLY A 1 261 ? 23.951 54.293 18.823 1.00 22.90 ? ? ? ? ? ? 241 GLY A N 1
< ATOM 1832 C CA . GLY A 1 261 ? 24.407 54.467 17.453 1.00 23.93 ? ? ? ? ? ? 241 GLY A CA 1
< ATOM 1833 C C . GLY A 1 261 ? 25.515 53.521 17.012 1.00 21.56 ? ? ? ? ? ? 241 GLY A C 1
< ATOM 1834 O O . GLY A 1 261 ? 26.094 53.716 15.948 1.00 22.95 ? ? ? ? ? ? 241 GLY A O 1
< ATOM 1835 N N . ASP A 1 262 ? 25.811 52.511 17.820 1.00 20.47 ? ? ? ? ? ? 242 ASP A N 1
< ATOM 1836 C CA . ASP A 1 262 ? 26.843 51.524 17.483 1.00 22.77 ? ? ? ? ? ? 242 ASP A CA 1
< ATOM 1837 C C . ASP A 1 262 ? 26.216 50.497 16.522 1.00 22.51 ? ? ? ? ? ? 242 ASP A C 1
< ATOM 1838 O O . ASP A 1 262 ? 25.147 49.938 16.805 1.00 25.62 ? ? ? ? ? ? 242 ASP A O 1
< ATOM 1839 C CB . ASP A 1 262 ? 27.369 50.854 18.763 1.00 24.64 ? ? ? ? ? ? 242 ASP A CB 1
< ATOM 1840 C CG . ASP A 1 262 ? 26.269 50.206 19.595 1.00 29.61 ? ? ? ? ? ? 242 ASP A CG 1
< ATOM 1841 O OD1 . ASP A 1 262 ? 25.219 50.842 19.856 1.00 30.42 ? ? ? ? ? ? 242 ASP A OD1 1
< ATOM 1842 O OD2 . ASP A 1 262 ? 26.467 49.054 20.015 1.00 35.10 ? ? ? ? ? ? 242 ASP A OD2 1
< ATOM 1843 N N . VAL A 1 263 ? 26.897 50.239 15.408 1.00 20.93 ? ? ? ? ? ? 243 VAL A N 1
< ATOM 1844 C CA . VAL A 1 263 ? 26.392 49.366 14.350 1.00 19.16 ? ? ? ? ? ? 243 VAL A CA 1
< ATOM 1845 C C . VAL A 1 263 ? 27.085 48.019 14.281 1.00 19.62 ? ? ? ? ? ? 243 VAL A C 1
< ATOM 1846 O O . VAL A 1 263 ? 28.305 47.944 14.360 1.00 20.02 ? ? ? ? ? ? 243 VAL A O 1
< ATOM 1847 C CB . VAL A 1 263 ? 26.556 50.075 12.971 1.00 19.16 ? ? ? ? ? ? 243 VAL A CB 1
< ATOM 1848 C CG1 . VAL A 1 263 ? 26.101 49.171 11.825 1.00 19.21 ? ? ? ? ? ? 243 VAL A CG1 1
< ATOM 1849 C CG2 . VAL A 1 263 ? 25.759 51.387 12.975 1.00 18.96 ? ? ? ? ? ? 243 VAL A CG2 1
< ATOM 1850 N N . ALA A 1 264 ? 26.297 46.962 14.121 1.00 20.71 ? ? ? ? ? ? 244 ALA A N 1
< ATOM 1851 C CA . ALA A 1 264 ? 26.864 45.613 14.002 1.00 21.04 ? ? ? ? ? ? 244 ALA A CA 1
< ATOM 1852 C C . ALA A 1 264 ? 26.247 44.928 12.782 1.00 21.75 ? ? ? ? ? ? 244 ALA A C 1
< ATOM 1853 O O . ALA A 1 264 ? 25.100 45.212 12.423 1.00 20.37 ? ? ? ? ? ? 244 ALA A O 1
< ATOM 1854 C CB . ALA A 1 264 ? 26.551 44.803 15.253 1.00 21.16 ? ? ? ? ? ? 244 ALA A CB 1
< ATOM 1855 N N . ILE A 1 265 ? 27.006 44.040 12.140 1.00 19.45 ? ? ? ? ? ? 245 ILE A N 1
< ATOM 1856 C CA . ILE A 1 265 ? 26.481 43.306 11.007 1.00 18.68 ? ? ? ? ? ? 245 ILE A CA 1
< ATOM 1857 C C . ILE A 1 265 ? 26.704 41.820 11.302 1.00 19.36 ? ? ? ? ? ? 245 ILE A C 1
< ATOM 1858 O O . ILE A 1 265 ? 27.703 41.429 11.934 1.00 20.60 ? ? ? ? ? ? 245 ILE A O 1
< ATOM 1859 C CB . ILE A 1 265 ? 27.146 43.728 9.682 1.00 19.72 ? ? ? ? ? ? 245 ILE A CB 1
< ATOM 1860 C CG1 . ILE A 1 265 ? 28.651 43.507 9.743 1.00 20.38 ? ? ? ? ? ? 245 ILE A CG1 1
< ATOM 1861 C CG2 . ILE A 1 265 ? 26.809 45.208 9.387 1.00 20.44 ? ? ? ? ? ? 245 ILE A CG2 1
< ATOM 1862 C CD1 . ILE A 1 265 ? 29.356 43.987 8.511 1.00 23.67 ? ? ? ? ? ? 245 ILE A CD1 1
< ATOM 1863 N N . PHE A 1 266 ? 25.744 41.006 10.872 1.00 19.95 ? ? ? ? ? ? 246 PHE A N 1
< ATOM 1864 C CA . PHE A 1 266 ? 25.762 39.571 11.119 1.00 20.82 ? ? ? ? ? ? 246 PHE A CA 1
< ATOM 1865 C C . PHE A 1 266 ? 25.669 38.772 9.835 1.00 18.10 ? ? ? ? ? ? 246 PHE A C 1
< ATOM 1866 O O . PHE A 1 266 ? 24.795 39.020 8.995 1.00 19.45 ? ? ? ? ? ? 246 PHE A O 1
< ATOM 1867 C CB . PHE A 1 266 ? 24.557 39.133 11.969 1.00 22.31 ? ? ? ? ? ? 246 PHE A CB 1
< ATOM 1868 C CG . PHE A 1 266 ? 24.417 39.847 13.283 1.00 22.34 ? ? ? ? ? ? 246 PHE A CG 1
< ATOM 1869 C CD1 . PHE A 1 266 ? 24.068 41.191 13.326 1.00 25.66 ? ? ? ? ? ? 246 PHE A CD1 1
< ATOM 1870 C CD2 . PHE A 1 266 ? 24.615 39.164 14.489 1.00 23.48 ? ? ? ? ? ? 246 PHE A CD2 1
< ATOM 1871 C CE1 . PHE A 1 266 ? 23.919 41.854 14.547 1.00 25.46 ? ? ? ? ? ? 246 PHE A CE1 1
< ATOM 1872 C CE2 . PHE A 1 266 ? 24.469 39.813 15.711 1.00 24.92 ? ? ? ? ? ? 246 PHE A CE2 1
< ATOM 1873 C CZ . PHE A 1 266 ? 24.120 41.169 15.739 1.00 23.50 ? ? ? ? ? ? 246 PHE A CZ 1
< ATOM 1874 N N . PHE A 1 267 ? 26.553 37.800 9.710 1.00 19.33 ? ? ? ? ? ? 247 PHE A N 1
< ATOM 1875 C CA . PHE A 1 267 ? 26.544 36.887 8.571 1.00 19.58 ? ? ? ? ? ? 247 PHE A CA 1
< ATOM 1876 C C . PHE A 1 267 ? 26.289 35.489 9.107 1.00 20.82 ? ? ? ? ? ? 247 PHE A C 1
< ATOM 1877 O O . PHE A 1 267 ? 26.687 35.168 10.228 1.00 21.46 ? ? ? ? ? ? 247 PHE A O 1
< ATOM 1878 C CB . PHE A 1 267 ? 27.902 36.849 7.866 1.00 20.45 ? ? ? ? ? ? 247 PHE A CB 1
< ATOM 1879 C CG . PHE A 1 267 ? 28.255 38.122 7.184 1.00 20.68 ? ? ? ? ? ? 247 PHE A CG 1
< ATOM 1880 C CD1 . PHE A 1 267 ? 28.847 39.155 7.894 1.00 20.08 ? ? ? ? ? ? 247 PHE A CD1 1
< ATOM 1881 C CD2 . PHE A 1 267 ? 28.019 38.277 5.827 1.00 22.00 ? ? ? ? ? ? 247 PHE A CD2 1
< ATOM 1882 C CE1 . PHE A 1 267 ? 29.213 40.328 7.260 1.00 21.88 ? ? ? ? ? ? 247 PHE A CE1 1
< ATOM 1883 C CE2 . PHE A 1 267 ? 28.381 39.455 5.173 1.00 20.83 ? ? ? ? ? ? 247 PHE A CE2 1
< ATOM 1884 C CZ . PHE A 1 267 ? 28.979 40.474 5.890 1.00 22.04 ? ? ? ? ? ? 247 PHE A CZ 1
< ATOM 1885 N N . GLY A 1 268 ? 25.658 34.652 8.292 1.00 20.11 ? ? ? ? ? ? 248 GLY A N 1
< ATOM 1886 C CA . GLY A 1 268 ? 25.428 33.278 8.709 1.00 19.49 ? ? ? ? ? ? 248 GLY A CA 1
< ATOM 1887 C C . GLY A 1 268 ? 24.443 32.589 7.789 1.00 21.34 ? ? ? ? ? ? 248 GLY A C 1
< ATOM 1888 O O . GLY A 1 268 ? 23.423 33.175 7.451 1.00 22.48 ? ? ? ? ? ? 248 GLY A O 1
< ATOM 1889 N N . LEU A 1 269 ? 24.741 31.352 7.390 1.00 21.87 ? ? ? ? ? ? 249 LEU A N 1
< ATOM 1890 C CA . LEU A 1 269 ? 23.849 30.601 6.514 1.00 22.84 ? ? ? ? ? ? 249 LEU A CA 1
< ATOM 1891 C C . LEU A 1 269 ? 22.610 30.161 7.304 1.00 24.33 ? ? ? ? ? ? 249 LEU A C 1
< ATOM 1892 O O . LEU A 1 269 ? 22.551 30.340 8.515 1.00 23.18 ? ? ? ? ? ? 249 LEU A O 1
< ATOM 1893 C CB . LEU A 1 269 ? 24.591 29.373 5.951 1.00 22.91 ? ? ? ? ? ? 249 LEU A CB 1
< ATOM 1894 C CG . LEU A 1 269 ? 25.858 29.659 5.127 1.00 25.21 ? ? ? ? ? ? 249 LEU A CG 1
< ATOM 1895 C CD1 . LEU A 1 269 ? 26.377 28.355 4.510 1.00 24.90 ? ? ? ? ? ? 249 LEU A CD1 1
< ATOM 1896 C CD2 . LEU A 1 269 ? 25.558 30.663 4.023 1.00 27.08 ? ? ? ? ? ? 249 LEU A CD2 1
< ATOM 1897 N N . SER A 1 270 ? 21.616 29.592 6.629 1.00 27.18 ? ? ? ? ? ? 250 SER A N 1
< ATOM 1898 C CA . SER A 1 270 ? 20.418 29.131 7.338 1.00 29.45 ? ? ? ? ? ? 250 SER A CA 1
< ATOM 1899 C C . SER A 1 270 ? 20.731 28.200 8.504 1.00 28.24 ? ? ? ? ? ? 250 SER A C 1
< ATOM 1900 O O . SER A 1 270 ? 21.604 27.330 8.405 1.00 29.21 ? ? ? ? ? ? 250 SER A O 1
< ATOM 1901 C CB . SER A 1 270 ? 19.468 28.401 6.387 1.00 33.64 ? ? ? ? ? ? 250 SER A CB 1
< ATOM 1902 O OG . SER A 1 270 ? 18.966 29.290 5.410 1.00 39.90 ? ? ? ? ? ? 250 SER A OG 1
< ATOM 1903 N N . GLY A 1 271 ? 20.000 28.385 9.602 1.00 27.21 ? ? ? ? ? ? 251 GLY A N 1
< ATOM 1904 C CA . GLY A 1 271 ? 20.180 27.547 10.775 1.00 27.98 ? ? ? ? ? ? 251 GLY A CA 1
< ATOM 1905 C C . GLY A 1 271 ? 21.281 27.933 11.745 1.00 26.63 ? ? ? ? ? ? 251 GLY A C 1
< ATOM 1906 O O . GLY A 1 271 ? 21.545 27.184 12.696 1.00 26.12 ? ? ? ? ? ? 251 GLY A O 1
< ATOM 1907 N N . THR A 1 272 ? 21.912 29.091 11.538 1.00 23.84 ? ? ? ? ? ? 252 THR A N 1
< ATOM 1908 C CA . THR A 1 272 ? 23.015 29.525 12.402 1.00 23.83 ? ? ? ? ? ? 252 THR A CA 1
< ATOM 1909 C C . THR A 1 272 ? 22.568 30.516 13.479 1.00 25.82 ? ? ? ? ? ? 252 THR A C 1
< ATOM 1910 O O . THR A 1 272 ? 23.378 30.959 14.308 1.00 24.83 ? ? ? ? ? ? 252 THR A O 1
< ATOM 1911 C CB . THR A 1 272 ? 24.145 30.179 11.568 1.00 25.48 ? ? ? ? ? ? 252 THR A CB 1
< ATOM 1912 O OG1 . THR A 1 272 ? 23.632 31.336 10.892 1.00 24.37 ? ? ? ? ? ? 252 THR A OG1 1
< ATOM 1913 C CG2 . THR A 1 272 ? 24.672 29.191 10.522 1.00 23.15 ? ? ? ? ? ? 252 THR A CG2 1
< ATOM 1914 N N . GLY A 1 273 ? 21.277 30.841 13.461 1.00 26.06 ? ? ? ? ? ? 253 GLY A N 1
< ATOM 1915 C CA . GLY A 1 273 ? 20.703 31.764 14.429 1.00 27.93 ? ? ? ? ? ? 253 GLY A CA 1
< ATOM 1916 C C . GLY A 1 273 ? 20.781 33.224 14.012 1.00 28.16 ? ? ? ? ? ? 253 GLY A C 1
< ATOM 1917 O O . GLY A 1 273 ? 20.621 34.113 14.848 1.00 30.12 ? ? ? ? ? ? 253 GLY A O 1
< ATOM 1918 N N . LYS A 1 274 ? 21.009 33.480 12.730 1.00 27.17 ? ? ? ? ? ? 254 LYS A N 1
< ATOM 1919 C CA . LYS A 1 274 ? 21.141 34.858 12.260 1.00 29.43 ? ? ? ? ? ? 254 LYS A CA 1
< ATOM 1920 C C . LYS A 1 274 ? 19.927 35.725 12.597 1.00 30.00 ? ? ? ? ? ? 254 LYS A C 1
< ATOM 1921 O O . LYS A 1 274 ? 20.054 36.806 13.182 1.00 27.96 ? ? ? ? ? ? 254 LYS A O 1
< ATOM 1922 C CB . LYS A 1 274 ? 21.368 34.891 10.748 1.00 31.81 ? ? ? ? ? ? 254 LYS A CB 1
< ATOM 1923 C CG . LYS A 1 274 ? 21.896 36.244 10.252 1.00 37.16 ? ? ? ? ? ? 254 LYS A CG 1
< ATOM 1924 C CD . LYS A 1 274 ? 21.832 36.365 8.743 1.00 38.61 ? ? ? ? ? ? 254 LYS A CD 1
< ATOM 1925 C CE . LYS A 1 274 ? 20.659 37.259 8.353 1.00 42.16 ? ? ? ? ? ? 254 LYS A CE 1
< ATOM 1926 N NZ . LYS A 1 274 ? 20.574 37.510 6.896 1.00 43.06 ? ? ? ? ? ? 254 LYS A NZ 1
< ATOM 1927 N N . THR A 1 275 ? 18.745 35.256 12.221 1.00 28.07 ? ? ? ? ? ? 255 THR A N 1
< ATOM 1928 C CA . THR A 1 275 ? 17.535 36.034 12.478 1.00 30.50 ? ? ? ? ? ? 255 THR A CA 1
< ATOM 1929 C C . THR A 1 275 ? 17.297 36.302 13.962 1.00 29.75 ? ? ? ? ? ? 255 THR A C 1
< ATOM 1930 O O . THR A 1 275 ? 17.037 37.436 14.363 1.00 29.48 ? ? ? ? ? ? 255 THR A O 1
< ATOM 1931 C CB . THR A 1 275 ? 16.314 35.324 11.873 1.00 31.23 ? ? ? ? ? ? 255 THR A CB 1
< ATOM 1932 O OG1 . THR A 1 275 ? 16.477 35.262 10.455 1.00 31.80 ? ? ? ? ? ? 255 THR A OG1 1
< ATOM 1933 C CG2 . THR A 1 275 ? 15.023 36.072 12.201 1.00 32.92 ? ? ? ? ? ? 255 THR A CG2 1
< ATOM 1934 N N . THR A 1 276 ? 17.405 35.265 14.780 1.00 31.62 ? ? ? ? ? ? 256 THR A N 1
< ATOM 1935 C CA . THR A 1 276 ? 17.176 35.397 16.217 1.00 32.20 ? ? ? ? ? ? 256 THR A CA 1
< ATOM 1936 C C . THR A 1 276 ? 18.190 36.267 16.942 1.00 31.44 ? ? ? ? ? ? 256 THR A C 1
< ATOM 1937 O O . THR A 1 276 ? 17.823 37.087 17.778 1.00 28.93 ? ? ? ? ? ? 256 THR A O 1
< ATOM 1938 C CB . THR A 1 276 ? 17.177 34.015 16.891 1.00 35.85 ? ? ? ? ? ? 256 THR A CB 1
< ATOM 1939 O OG1 . THR A 1 276 ? 16.079 33.257 16.382 1.00 39.66 ? ? ? ? ? ? 256 THR A OG1 1
< ATOM 1940 C CG2 . THR A 1 276 ? 17.038 34.145 18.403 1.00 37.38 ? ? ? ? ? ? 256 THR A CG2 1
< ATOM 1941 N N . LEU A 1 277 ? 19.464 36.091 16.617 1.00 27.56 ? ? ? ? ? ? 257 LEU A N 1
< ATOM 1942 C CA . LEU A 1 277 ? 20.508 36.848 17.292 1.00 28.20 ? ? ? ? ? ? 257 LEU A CA 1
< ATOM 1943 C C . LEU A 1 277 ? 20.629 38.303 16.847 1.00 26.75 ? ? ? ? ? ? 257 LEU A C 1
< ATOM 1944 O O . LEU A 1 277 ? 21.234 39.110 17.548 1.00 26.70 ? ? ? ? ? ? 257 LEU A O 1
< ATOM 1945 C CB . LEU A 1 277 ? 21.854 36.125 17.135 1.00 25.36 ? ? ? ? ? ? 257 LEU A CB 1
< ATOM 1946 C CG . LEU A 1 277 ? 21.896 34.779 17.873 1.00 27.34 ? ? ? ? ? ? 257 LEU A CG 1
< ATOM 1947 C CD1 . LEU A 1 277 ? 23.187 34.041 17.545 1.00 27.25 ? ? ? ? ? ? 257 LEU A CD1 1
< ATOM 1948 C CD2 . LEU A 1 277 ? 21.785 35.001 19.374 1.00 30.71 ? ? ? ? ? ? 257 LEU A CD2 1
< ATOM 1949 N N . SER A 1 278 ? 20.069 38.635 15.689 1.00 25.99 ? ? ? ? ? ? 258 SER A N 1
< ATOM 1950 C CA . SER A 1 278 ? 20.115 40.016 15.208 1.00 25.36 ? ? ? ? ? ? 258 SER A CA 1
< ATOM 1951 C C . SER A 1 278 ? 18.810 40.735 15.560 1.00 27.20 ? ? ? ? ? ? 258 SER A C 1
< ATOM 1952 O O . SER A 1 278 ? 18.612 41.899 15.225 1.00 27.66 ? ? ? ? ? ? 258 SER A O 1
< ATOM 1953 C CB . SER A 1 278 ? 20.400 40.055 13.693 1.00 26.76 ? ? ? ? ? ? 258 SER A CB 1
< ATOM 1954 O OG . SER A 1 278 ? 19.367 39.504 12.897 1.00 32.12 ? ? ? ? ? ? 258 SER A OG 1
< ATOM 1955 N N . THR A 1 279 ? 17.922 40.023 16.249 1.00 26.41 ? ? ? ? ? ? 259 THR A N 1
< ATOM 1956 C CA . THR A 1 279 ? 16.629 40.576 16.692 1.00 28.27 ? ? ? ? ? ? 259 THR A CA 1
< ATOM 1957 C C . THR A 1 279 ? 16.781 40.814 18.181 1.00 30.25 ? ? ? ? ? ? 259 THR A C 1
< ATOM 1958 O O . THR A 1 279 ? 16.907 39.864 18.960 1.00 31.49 ? ? ? ? ? ? 259 THR A O 1
< ATOM 1959 C CB . THR A 1 279 ? 15.493 39.582 16.443 1.00 28.64 ? ? ? ? ? ? 259 THR A CB 1
< ATOM 1960 O OG1 . THR A 1 279 ? 15.380 39.367 15.035 1.00 27.61 ? ? ? ? ? ? 259 THR A OG1 1
< ATOM 1961 C CG2 . THR A 1 279 ? 14.151 40.137 16.972 1.00 32.54 ? ? ? ? ? ? 259 THR A CG2 1
< ATOM 1962 N N . ASP A 1 280 ? 16.785 42.084 18.571 1.00 30.35 ? ? ? ? ? ? 260 ASP A N 1
< ATOM 1963 C CA . ASP A 1 280 ? 16.998 42.473 19.959 1.00 31.20 ? ? ? ? ? ? 260 ASP A CA 1
< ATOM 1964 C C . ASP A 1 280 ? 16.170 43.734 20.207 1.00 32.91 ? ? ? ? ? ? 260 ASP A C 1
< ATOM 1965 O O . ASP A 1 280 ? 16.300 44.722 19.484 1.00 32.11 ? ? ? ? ? ? 260 ASP A O 1
< ATOM 1966 C CB . ASP A 1 280 ? 18.497 42.758 20.134 1.00 31.34 ? ? ? ? ? ? 260 ASP A CB 1
< ATOM 1967 C CG . ASP A 1 280 ? 18.865 43.240 21.520 1.00 33.57 ? ? ? ? ? ? 260 ASP A CG 1
< ATOM 1968 O OD1 . ASP A 1 280 ? 17.978 43.657 22.293 1.00 35.02 ? ? ? ? ? ? 260 ASP A OD1 1
< ATOM 1969 O OD2 . ASP A 1 280 ? 20.078 43.230 21.827 1.00 34.78 ? ? ? ? ? ? 260 ASP A OD2 1
< ATOM 1970 N N . PRO A 1 281 ? 15.302 43.711 21.231 1.00 32.15 ? ? ? ? ? ? 261 PRO A N 1
< ATOM 1971 C CA . PRO A 1 281 ? 14.441 44.846 21.581 1.00 32.90 ? ? ? ? ? ? 261 PRO A CA 1
< ATOM 1972 C C . PRO A 1 281 ? 15.216 46.147 21.709 1.00 32.47 ? ? ? ? ? ? 261 PRO A C 1
< ATOM 1973 O O . PRO A 1 281 ? 14.707 47.215 21.377 1.00 32.67 ? ? ? ? ? ? 261 PRO A O 1
< ATOM 1974 C CB . PRO A 1 281 ? 13.840 44.425 22.923 1.00 33.27 ? ? ? ? ? ? 261 PRO A CB 1
< ATOM 1975 C CG . PRO A 1 281 ? 13.806 42.944 22.824 1.00 35.60 ? ? ? ? ? ? 261 PRO A CG 1
< ATOM 1976 C CD . PRO A 1 281 ? 15.127 42.604 22.186 1.00 34.69 ? ? ? ? ? ? 261 PRO A CD 1
< ATOM 1977 N N . LYS A 1 282 ? 16.452 46.057 22.182 1.00 31.39 ? ? ? ? ? ? 262 LYS A N 1
< ATOM 1978 C CA . LYS A 1 282 ? 17.260 47.260 22.374 1.00 31.85 ? ? ? ? ? ? 262 LYS A CA 1
< ATOM 1979 C C . LYS A 1 282 ? 18.052 47.757 21.164 1.00 30.65 ? ? ? ? ? ? 262 LYS A C 1
< ATOM 1980 O O . LYS A 1 282 ? 18.703 48.803 21.241 1.00 31.01 ? ? ? ? ? ? 262 LYS A O 1
< ATOM 1981 C CB . LYS A 1 282 ? 18.217 47.051 23.542 1.00 34.66 ? ? ? ? ? ? 262 LYS A CB 1
< ATOM 1982 C CG . LYS A 1 282 ? 17.514 46.807 24.871 1.00 39.27 ? ? ? ? ? ? 262 LYS A CG 1
< ATOM 1983 C CD . LYS A 1 282 ? 18.537 46.595 25.969 1.00 44.13 ? ? ? ? ? ? 262 LYS A CD 1
< ATOM 1984 C CE . LYS A 1 282 ? 17.890 46.248 27.301 1.00 47.60 ? ? ? ? ? ? 262 LYS A CE 1
< ATOM 1985 N NZ . LYS A 1 282 ? 18.941 45.890 28.306 1.00 50.53 ? ? ? ? ? ? 262 LYS A NZ 1
< ATOM 1986 N N . ARG A 1 283 ? 17.997 47.027 20.051 1.00 27.35 ? ? ? ? ? ? 263 ARG A N 1
< ATOM 1987 C CA . ARG A 1 283 ? 18.737 47.440 18.862 1.00 26.42 ? ? ? ? ? ? 263 ARG A CA 1
< ATOM 1988 C C . ARG A 1 283 ? 17.814 47.499 17.666 1.00 27.24 ? ? ? ? ? ? 263 ARG A C 1
< ATOM 1989 O O . ARG A 1 283 ? 17.157 46.511 17.331 1.00 28.24 ? ? ? ? ? ? 263 ARG A O 1
< ATOM 1990 C CB . ARG A 1 283 ? 19.890 46.471 18.618 1.00 23.13 ? ? ? ? ? ? 263 ARG A CB 1
< ATOM 1991 C CG . ARG A 1 283 ? 20.845 46.379 19.826 1.00 25.86 ? ? ? ? ? ? 263 ARG A CG 1
< ATOM 1992 C CD . ARG A 1 283 ? 21.978 45.391 19.594 1.00 26.05 ? ? ? ? ? ? 263 ARG A CD 1
< ATOM 1993 N NE . ARG A 1 283 ? 22.812 45.785 18.455 1.00 27.68 ? ? ? ? ? ? 263 ARG A NE 1
< ATOM 1994 C CZ . ARG A 1 283 ? 23.801 46.668 18.529 1.00 27.62 ? ? ? ? ? ? 263 ARG A CZ 1
< ATOM 1995 N NH1 . ARG A 1 283 ? 24.088 47.249 19.699 1.00 22.35 ? ? ? ? ? ? 263 ARG A NH1 1
< ATOM 1996 N NH2 . ARG A 1 283 ? 24.493 46.980 17.433 1.00 23.19 ? ? ? ? ? ? 263 ARG A NH2 1
< ATOM 1997 N N . GLN A 1 284 ? 17.745 48.665 17.034 1.00 24.11 ? ? ? ? ? ? 264 GLN A N 1
< ATOM 1998 C CA . GLN A 1 284 ? 16.871 48.842 15.891 1.00 23.93 ? ? ? ? ? ? 264 GLN A CA 1
< ATOM 1999 C C . GLN A 1 284 ? 17.420 48.156 14.668 1.00 24.71 ? ? ? ? ? ? 264 GLN A C 1
< ATOM 2000 O O . GLN A 1 284 ? 18.624 48.187 14.395 1.00 21.53 ? ? ? ? ? ? 264 GLN A O 1
< ATOM 2001 C CB . GLN A 1 284 ? 16.651 50.328 15.613 1.00 26.62 ? ? ? ? ? ? 264 GLN A CB 1
< ATOM 2002 C CG . GLN A 1 284 ? 15.801 50.961 16.687 1.00 28.32 ? ? ? ? ? ? 264 GLN A CG 1
< ATOM 2003 C CD . GLN A 1 284 ? 15.622 52.460 16.512 1.00 33.76 ? ? ? ? ? ? 264 GLN A CD 1
< ATOM 2004 O OE1 . GLN A 1 284 ? 14.783 53.078 17.188 1.00 37.14 ? ? ? ? ? ? 264 GLN A OE1 1
< ATOM 2005 N NE2 . GLN A 1 284 ? 16.402 53.054 15.625 1.00 30.72 ? ? ? ? ? ? 264 GLN A NE2 1
< ATOM 2006 N N . LEU A 1 285 ? 16.516 47.531 13.929 1.00 23.07 ? ? ? ? ? ? 265 LEU A N 1
< ATOM 2007 C CA . LEU A 1 285 ? 16.895 46.808 12.744 1.00 24.29 ? ? ? ? ? ? 265 LEU A CA 1
< ATOM 2008 C C . LEU A 1 285 ? 17.161 47.729 11.567 1.00 23.01 ? ? ? ? ? ? 265 LEU A C 1
< ATOM 2009 O O . LEU A 1 285 ? 16.349 48.600 11.241 1.00 24.07 ? ? ? ? ? ? 265 LEU A O 1
< ATOM 2010 C CB . LEU A 1 285 ? 15.791 45.803 12.390 1.00 27.57 ? ? ? ? ? ? 265 LEU A CB 1
< ATOM 2011 C CG . LEU A 1 285 ? 16.005 44.915 11.157 1.00 30.40 ? ? ? ? ? ? 265 LEU A CG 1
< ATOM 2012 C CD1 . LEU A 1 285 ? 16.990 43.829 11.489 1.00 30.01 ? ? ? ? ? ? 265 LEU A CD1 1
< ATOM 2013 C CD2 . LEU A 1 285 ? 14.668 44.308 10.739 1.00 32.74 ? ? ? ? ? ? 265 LEU A CD2 1
< ATOM 2014 N N . ILE A 1 286 ? 18.331 47.573 10.952 1.00 21.48 ? ? ? ? ? ? 266 ILE A N 1
< ATOM 2015 C CA . ILE A 1 286 ? 18.638 48.351 9.763 1.00 20.97 ? ? ? ? ? ? 266 ILE A CA 1
< ATOM 2016 C C . ILE A 1 286 ? 18.071 47.560 8.572 1.00 19.53 ? ? ? ? ? ? 266 ILE A C 1
< ATOM 2017 O O . ILE A 1 286 ? 17.422 48.109 7.691 1.00 22.38 ? ? ? ? ? ? 266 ILE A O 1
< ATOM 2018 C CB . ILE A 1 286 ? 20.163 48.513 9.562 1.00 19.74 ? ? ? ? ? ? 266 ILE A CB 1
< ATOM 2019 C CG1 . ILE A 1 286 ? 20.733 49.425 10.656 1.00 20.94 ? ? ? ? ? ? 266 ILE A CG1 1
< ATOM 2020 C CG2 . ILE A 1 286 ? 20.440 49.081 8.149 1.00 20.55 ? ? ? ? ? ? 266 ILE A CG2 1
< ATOM 2021 C CD1 . ILE A 1 286 ? 22.251 49.396 10.763 1.00 21.43 ? ? ? ? ? ? 266 ILE A CD1 1
< ATOM 2022 N N . GLY A 1 287 ? 18.335 46.258 8.564 1.00 20.69 ? ? ? ? ? ? 267 GLY A N 1
< ATOM 2023 C CA . GLY A 1 287 ? 17.867 45.407 7.487 1.00 21.06 ? ? ? ? ? ? 267 GLY A CA 1
< ATOM 2024 C C . GLY A 1 287 ? 18.129 43.962 7.839 1.00 21.72 ? ? ? ? ? ? 267 GLY A C 1
< ATOM 2025 O O . GLY A 1 287 ? 18.933 43.660 8.721 1.00 21.20 ? ? ? ? ? ? 267 GLY A O 1
< ATOM 2026 N N . ASP A 1 288 ? 17.486 43.042 7.128 1.00 23.09 ? ? ? ? ? ? 268 ASP A N 1
< ATOM 2027 C CA . ASP A 1 288 ? 17.674 41.642 7.471 1.00 23.08 ? ? ? ? ? ? 268 ASP A CA 1
< ATOM 2028 C C . ASP A 1 288 ? 18.407 40.792 6.451 1.00 24.05 ? ? ? ? ? ? 268 ASP A C 1
< ATOM 2029 O O . ASP A 1 288 ? 18.665 39.612 6.719 1.00 26.33 ? ? ? ? ? ? 268 ASP A O 1
< ATOM 2030 C CB . ASP A 1 288 ? 16.295 41.002 7.731 1.00 26.21 ? ? ? ? ? ? 268 ASP A CB 1
< ATOM 2031 C CG . ASP A 1 288 ? 15.513 40.729 6.441 1.00 30.88 ? ? ? ? ? ? 268 ASP A CG 1
< ATOM 2032 O OD1 . ASP A 1 288 ? 15.734 41.419 5.419 1.00 31.75 ? ? ? ? ? ? 268 ASP A OD1 1
< ATOM 2033 O OD2 . ASP A 1 288 ? 14.653 39.814 6.446 1.00 34.12 ? ? ? ? ? ? 268 ASP A OD2 1
< ATOM 2034 N N . ASP A 1 289 ? 18.782 41.354 5.310 1.00 22.13 ? ? ? ? ? ? 269 ASP A N 1
< ATOM 2035 C CA . ASP A 1 289 ? 19.366 40.489 4.285 1.00 22.38 ? ? ? ? ? ? 269 ASP A CA 1
< ATOM 2036 C C . ASP A 1 289 ? 20.456 41.036 3.369 1.00 22.18 ? ? ? ? ? ? 269 ASP A C 1
< ATOM 2037 O O . ASP A 1 289 ? 21.406 40.314 3.066 1.00 22.12 ? ? ? ? ? ? 269 ASP A O 1
< ATOM 2038 C CB . ASP A 1 289 ? 18.208 39.971 3.408 1.00 23.43 ? ? ? ? ? ? 269 ASP A CB 1
< ATOM 2039 C CG . ASP A 1 289 ? 18.589 38.768 2.571 1.00 24.43 ? ? ? ? ? ? 269 ASP A CG 1
< ATOM 2040 O OD1 . ASP A 1 289 ? 19.075 37.783 3.148 1.00 24.81 ? ? ? ? ? ? 269 ASP A OD1 1
< ATOM 2041 O OD2 . ASP A 1 289 ? 18.387 38.805 1.347 1.00 26.03 ? ? ? ? ? ? 269 ASP A OD2 1
< ATOM 2042 N N . GLU A 1 290 ? 20.305 42.281 2.912 1.00 21.08 ? ? ? ? ? ? 270 GLU A N 1
< ATOM 2043 C CA . GLU A 1 290 ? 21.261 42.888 1.974 1.00 21.12 ? ? ? ? ? ? 270 GLU A CA 1
< ATOM 2044 C C . GLU A 1 290 ? 21.727 44.289 2.362 1.00 22.10 ? ? ? ? ? ? 270 GLU A C 1
< ATOM 2045 O O . GLU A 1 290 ? 20.922 45.207 2.462 1.00 21.34 ? ? ? ? ? ? 270 GLU A O 1
< ATOM 2046 C CB . GLU A 1 290 ? 20.632 42.964 0.585 1.00 20.64 ? ? ? ? ? ? 270 GLU A CB 1
< ATOM 2047 C CG . GLU A 1 290 ? 20.141 41.622 0.034 1.00 22.57 ? ? ? ? ? ? 270 GLU A CG 1
< ATOM 2048 C CD . GLU A 1 290 ? 19.322 41.797 -1.242 1.00 24.97 ? ? ? ? ? ? 270 GLU A CD 1
< ATOM 2049 O OE1 . GLU A 1 290 ? 19.295 42.939 -1.756 1.00 25.22 ? ? ? ? ? ? 270 GLU A OE1 1
< ATOM 2050 O OE2 . GLU A 1 290 ? 18.724 40.799 -1.732 1.00 22.24 ? ? ? ? ? ? 270 GLU A OE2 1
< ATOM 2051 N N . HIS A 1 291 ? 23.033 44.465 2.544 1.00 20.14 ? ? ? ? ? ? 271 HIS A N 1
< ATOM 2052 C CA . HIS A 1 291 ? 23.540 45.783 2.930 1.00 20.37 ? ? ? ? ? ? 271 HIS A CA 1
< ATOM 2053 C C . HIS A 1 291 ? 24.809 46.207 2.222 1.00 19.41 ? ? ? ? ? ? 271 HIS A C 1
< ATOM 2054 O O . HIS A 1 291 ? 25.588 45.371 1.751 1.00 19.74 ? ? ? ? ? ? 271 HIS A O 1
< ATOM 2055 C CB . HIS A 1 291 ? 23.829 45.840 4.433 1.00 20.37 ? ? ? ? ? ? 271 HIS A CB 1
< ATOM 2056 C CG . HIS A 1 291 ? 22.620 45.629 5.281 1.00 20.63 ? ? ? ? ? ? 271 HIS A CG 1
< ATOM 2057 N ND1 . HIS A 1 291 ? 22.080 44.382 5.490 1.00 20.29 ? ? ? ? ? ? 271 HIS A ND1 1
< ATOM 2058 C CD2 . HIS A 1 291 ? 21.807 46.510 5.914 1.00 18.88 ? ? ? ? ? ? 271 HIS A CD2 1
< ATOM 2059 C CE1 . HIS A 1 291 ? 20.980 44.499 6.218 1.00 19.88 ? ? ? ? ? ? 271 HIS A CE1 1
< ATOM 2060 N NE2 . HIS A 1 291 ? 20.791 45.779 6.488 1.00 19.58 ? ? ? ? ? ? 271 HIS A NE2 1
< ATOM 2061 N N . GLY A 1 292 ? 24.996 47.522 2.165 1.00 19.58 ? ? ? ? ? ? 272 GLY A N 1
< ATOM 2062 C CA . GLY A 1 292 ? 26.206 48.073 1.577 1.00 20.48 ? ? ? ? ? ? 272 GLY A CA 1
< ATOM 2063 C C . GLY A 1 292 ? 26.995 48.783 2.675 1.00 21.44 ? ? ? ? ? ? 272 GLY A C 1
< ATOM 2064 O O . GLY A 1 292 ? 26.459 49.088 3.735 1.00 21.05 ? ? ? ? ? ? 272 GLY A O 1
< ATOM 2065 N N . TRP A 1 293 ? 28.287 49.021 2.452 1.00 20.41 ? ? ? ? ? ? 273 TRP A N 1
< ATOM 2066 C CA . TRP A 1 293 ? 29.074 49.727 3.444 1.00 21.14 ? ? ? ? ? ? 273 TRP A CA 1
< ATOM 2067 C C . TRP A 1 293 ? 29.964 50.672 2.631 1.00 22.06 ? ? ? ? ? ? 273 TRP A C 1
< ATOM 2068 O O . TRP A 1 293 ? 30.910 50.225 1.966 1.00 20.99 ? ? ? ? ? ? 273 TRP A O 1
< ATOM 2069 C CB . TRP A 1 293 ? 29.924 48.744 4.254 1.00 20.12 ? ? ? ? ? ? 273 TRP A CB 1
< ATOM 2070 C CG . TRP A 1 293 ? 30.578 49.333 5.471 1.00 19.51 ? ? ? ? ? ? 273 TRP A CG 1
< ATOM 2071 C CD1 . TRP A 1 293 ? 30.710 50.672 5.790 1.00 18.42 ? ? ? ? ? ? 273 TRP A CD1 1
< ATOM 2072 C CD2 . TRP A 1 293 ? 31.261 48.609 6.499 1.00 18.02 ? ? ? ? ? ? 273 TRP A CD2 1
< ATOM 2073 N NE1 . TRP A 1 293 ? 31.443 50.811 6.950 1.00 19.78 ? ? ? ? ? ? 273 TRP A NE1 1
< ATOM 2074 C CE2 . TRP A 1 293 ? 31.801 49.563 7.400 1.00 19.93 ? ? ? ? ? ? 273 TRP A CE2 1
< ATOM 2075 C CE3 . TRP A 1 293 ? 31.487 47.248 6.739 1.00 19.05 ? ? ? ? ? ? 273 TRP A CE3 1
< ATOM 2076 C CZ2 . TRP A 1 293 ? 32.546 49.191 8.524 1.00 21.37 ? ? ? ? ? ? 273 TRP A CZ2 1
< ATOM 2077 C CZ3 . TRP A 1 293 ? 32.229 46.877 7.858 1.00 21.90 ? ? ? ? ? ? 273 TRP A CZ3 1
< ATOM 2078 C CH2 . TRP A 1 293 ? 32.757 47.852 8.737 1.00 20.06 ? ? ? ? ? ? 273 TRP A CH2 1
< ATOM 2079 N N . ASP A 1 294 ? 29.620 51.961 2.641 1.00 21.59 ? ? ? ? ? ? 274 ASP A N 1
< ATOM 2080 C CA . ASP A 1 294 ? 30.405 52.947 1.908 1.00 21.35 ? ? ? ? ? ? 274 ASP A CA 1
< ATOM 2081 C C . ASP A 1 294 ? 31.079 53.941 2.855 1.00 23.10 ? ? ? ? ? ? 274 ASP A C 1
< ATOM 2082 O O . ASP A 1 294 ? 31.197 53.684 4.054 1.00 22.10 ? ? ? ? ? ? 274 ASP A O 1
< ATOM 2083 C CB . ASP A 1 294 ? 29.547 53.673 0.848 1.00 22.12 ? ? ? ? ? ? 274 ASP A CB 1
< ATOM 2084 C CG . ASP A 1 294 ? 28.478 54.590 1.448 1.00 24.16 ? ? ? ? ? ? 274 ASP A CG 1
< ATOM 2085 O OD1 . ASP A 1 294 ? 28.382 54.732 2.679 1.00 20.99 ? ? ? ? ? ? 274 ASP A OD1 1
< ATOM 2086 O OD2 . ASP A 1 294 ? 27.718 55.173 0.647 1.00 24.53 ? ? ? ? ? ? 274 ASP A OD2 1
< ATOM 2087 N N . GLU A 1 295 ? 31.534 55.068 2.311 1.00 22.69 ? ? ? ? ? ? 275 GLU A N 1
< ATOM 2088 C CA . GLU A 1 295 ? 32.243 56.070 3.098 1.00 23.25 ? ? ? ? ? ? 275 GLU A CA 1
< ATOM 2089 C C . GLU A 1 295 ? 31.426 56.671 4.232 1.00 24.31 ? ? ? ? ? ? 275 GLU A C 1
< ATOM 2090 O O . GLU A 1 295 ? 31.997 57.249 5.164 1.00 23.20 ? ? ? ? ? ? 275 GLU A O 1
< ATOM 2091 C CB . GLU A 1 295 ? 32.737 57.201 2.182 1.00 28.33 ? ? ? ? ? ? 275 GLU A CB 1
< ATOM 2092 C CG . GLU A 1 295 ? 31.608 58.005 1.550 1.00 30.11 ? ? ? ? ? ? 275 GLU A CG 1
< ATOM 2093 C CD . GLU A 1 295 ? 31.152 57.469 0.190 1.00 35.98 ? ? ? ? ? ? 275 GLU A CD 1
< ATOM 2094 O OE1 . GLU A 1 295 ? 31.526 56.323 -0.213 1.00 33.98 ? ? ? ? ? ? 275 GLU A OE1 1
< ATOM 2095 O OE2 . GLU A 1 295 ? 30.406 58.222 -0.481 1.00 37.79 ? ? ? ? ? ? 275 GLU A OE2 1
< ATOM 2096 N N . SER A 1 296 ? 30.103 56.526 4.160 1.00 22.44 ? ? ? ? ? ? 276 SER A N 1
< ATOM 2097 C CA . SER A 1 296 ? 29.214 57.086 5.180 1.00 24.67 ? ? ? ? ? ? 276 SER A CA 1
< ATOM 2098 C C . SER A 1 296 ? 28.680 56.094 6.197 1.00 23.40 ? ? ? ? ? ? 276 SER A C 1
< ATOM 2099 O O . SER A 1 296 ? 28.205 56.499 7.260 1.00 22.98 ? ? ? ? ? ? 276 SER A O 1
< ATOM 2100 C CB . SER A 1 296 ? 28.025 57.786 4.518 1.00 26.77 ? ? ? ? ? ? 276 SER A CB 1
< ATOM 2101 O OG . SER A 1 296 ? 28.459 58.870 3.720 1.00 26.89 ? ? ? ? ? ? 276 SER A OG 1
< ATOM 2102 N N . GLY A 1 297 ? 28.774 54.800 5.893 1.00 22.79 ? ? ? ? ? ? 277 GLY A N 1
< ATOM 2103 C CA . GLY A 1 297 ? 28.255 53.813 6.827 1.00 20.65 ? ? ? ? ? ? 277 GLY A CA 1
< ATOM 2104 C C . GLY A 1 297 ? 27.586 52.624 6.163 1.00 19.92 ? ? ? ? ? ? 277 GLY A C 1
< ATOM 2105 O O . GLY A 1 297 ? 27.754 52.371 4.961 1.00 19.01 ? ? ? ? ? ? 277 GLY A O 1
< ATOM 2106 N N . VAL A 1 298 ? 26.787 51.916 6.952 1.00 20.19 ? ? ? ? ? ? 278 VAL A N 1
< ATOM 2107 C CA . VAL A 1 298 ? 26.107 50.712 6.498 1.00 19.08 ? ? ? ? ? ? 278 VAL A CA 1
< ATOM 2108 C C . VAL A 1 298 ? 24.674 51.056 6.113 1.00 20.59 ? ? ? ? ? ? 278 VAL A C 1
< ATOM 2109 O O . VAL A 1 298 ? 23.958 51.727 6.868 1.00 20.25 ? ? ? ? ? ? 278 VAL A O 1
< ATOM 2110 C CB . VAL A 1 298 ? 26.113 49.648 7.617 1.00 19.41 ? ? ? ? ? ? 278 VAL A CB 1
< ATOM 2111 C CG1 . VAL A 1 298 ? 25.360 48.417 7.173 1.00 19.72 ? ? ? ? ? ? 278 VAL A CG1 1
< ATOM 2112 C CG2 . VAL A 1 298 ? 27.555 49.265 7.951 1.00 20.58 ? ? ? ? ? ? 278 VAL A CG2 1
< ATOM 2113 N N . PHE A 1 299 ? 24.261 50.599 4.934 1.00 21.03 ? ? ? ? ? ? 279 PHE A N 1
< ATOM 2114 C CA . PHE A 1 299 ? 22.923 50.908 4.463 1.00 20.80 ? ? ? ? ? ? 279 PHE A CA 1
< ATOM 2115 C C . PHE A 1 299 ? 22.198 49.695 3.888 1.00 20.32 ? ? ? ? ? ? 279 PHE A C 1
< ATOM 2116 O O . PHE A 1 299 ? 22.784 48.892 3.185 1.00 19.81 ? ? ? ? ? ? 279 PHE A O 1
< ATOM 2117 C CB . PHE A 1 299 ? 22.985 52.011 3.398 1.00 20.18 ? ? ? ? ? ? 279 PHE A CB 1
< ATOM 2118 C CG . PHE A 1 299 ? 23.842 51.671 2.176 1.00 20.43 ? ? ? ? ? ? 279 PHE A CG 1
< ATOM 2119 C CD1 . PHE A 1 299 ? 25.223 51.893 2.187 1.00 20.26 ? ? ? ? ? ? 279 PHE A CD1 1
< ATOM 2120 C CD2 . PHE A 1 299 ? 23.250 51.186 1.003 1.00 21.04 ? ? ? ? ? ? 279 PHE A CD2 1
< ATOM 2121 C CE1 . PHE A 1 299 ? 26.000 51.651 1.036 1.00 19.08 ? ? ? ? ? ? 279 PHE A CE1 1
< ATOM 2122 C CE2 . PHE A 1 299 ? 24.010 50.938 -0.153 1.00 21.59 ? ? ? ? ? ? 279 PHE A CE2 1
< ATOM 2123 C CZ . PHE A 1 299 ? 25.391 51.174 -0.137 1.00 21.69 ? ? ? ? ? ? 279 PHE A CZ 1
< ATOM 2124 N N . ASN A 1 300 ? 20.917 49.572 4.199 1.00 19.57 ? ? ? ? ? ? 280 ASN A N 1
< ATOM 2125 C CA . ASN A 1 300 ? 20.097 48.482 3.661 1.00 19.94 ? ? ? ? ? ? 280 ASN A CA 1
< ATOM 2126 C C . ASN A 1 300 ? 19.913 48.717 2.155 1.00 19.89 ? ? ? ? ? ? 280 ASN A C 1
< ATOM 2127 O O . ASN A 1 300 ? 19.802 49.859 1.694 1.00 20.88 ? ? ? ? ? ? 280 ASN A O 1
< ATOM 2128 C CB . ASN A 1 300 ? 18.711 48.528 4.323 1.00 19.29 ? ? ? ? ? ? 280 ASN A CB 1
< ATOM 2129 C CG . ASN A 1 300 ? 17.876 47.273 4.087 1.00 22.58 ? ? ? ? ? ? 280 ASN A CG 1
< ATOM 2130 O OD1 . ASN A 1 300 ? 18.163 46.457 3.197 1.00 22.72 ? ? ? ? ? ? 280 ASN A OD1 1
< ATOM 2131 N ND2 . ASN A 1 300 ? 16.800 47.128 4.892 1.00 22.77 ? ? ? ? ? ? 280 ASN A ND2 1
< ATOM 2132 N N . PHE A 1 301 ? 19.859 47.646 1.374 1.00 19.52 ? ? ? ? ? ? 281 PHE A N 1
< ATOM 2133 C CA . PHE A 1 301 ? 19.600 47.814 -0.056 1.00 19.14 ? ? ? ? ? ? 281 PHE A CA 1
< ATOM 2134 C C . PHE A 1 301 ? 18.073 47.784 -0.259 1.00 20.75 ? ? ? ? ? ? 281 PHE A C 1
< ATOM 2135 O O . PHE A 1 301 ? 17.553 48.283 -1.252 1.00 22.58 ? ? ? ? ? ? 281 PHE A O 1
< ATOM 2136 C CB . PHE A 1 301 ? 20.113 46.621 -0.862 1.00 17.71 ? ? ? ? ? ? 281 PHE A CB 1
< ATOM 2137 C CG . PHE A 1 301 ? 21.614 46.534 -0.988 1.00 21.88 ? ? ? ? ? ? 281 PHE A CG 1
< ATOM 2138 C CD1 . PHE A 1 301 ? 22.441 47.603 -0.621 1.00 21.62 ? ? ? ? ? ? 281 PHE A CD1 1
< ATOM 2139 C CD2 . PHE A 1 301 ? 22.186 45.395 -1.560 1.00 21.12 ? ? ? ? ? ? 281 PHE A CD2 1
< ATOM 2140 C CE1 . PHE A 1 301 ? 23.830 47.536 -0.838 1.00 22.88 ? ? ? ? ? ? 281 PHE A CE1 1
< ATOM 2141 C CE2 . PHE A 1 301 ? 23.570 45.317 -1.782 1.00 21.28 ? ? ? ? ? ? 281 PHE A CE2 1
< ATOM 2142 C CZ . PHE A 1 301 ? 24.389 46.389 -1.421 1.00 21.17 ? ? ? ? ? ? 281 PHE A CZ 1
< ATOM 2143 N N . GLU A 1 302 ? 17.382 47.171 0.694 1.00 22.43 ? ? ? ? ? ? 282 GLU A N 1
< ATOM 2144 C CA . GLU A 1 302 ? 15.949 46.922 0.557 1.00 23.16 ? ? ? ? ? ? 282 GLU A CA 1
< ATOM 2145 C C . GLU A 1 302 ? 14.950 47.817 1.273 1.00 23.36 ? ? ? ? ? ? 282 GLU A C 1
< ATOM 2146 O O . GLU A 1 302 ? 15.295 48.518 2.200 1.00 23.10 ? ? ? ? ? ? 282 GLU A O 1
< ATOM 2147 C CB . GLU A 1 302 ? 15.695 45.478 0.956 1.00 22.22 ? ? ? ? ? ? 282 GLU A CB 1
< ATOM 2148 C CG . GLU A 1 302 ? 16.686 44.503 0.292 1.00 25.38 ? ? ? ? ? ? 282 GLU A CG 1
< ATOM 2149 C CD . GLU A 1 302 ? 16.349 43.058 0.550 1.00 27.07 ? ? ? ? ? ? 282 GLU A CD 1
< ATOM 2150 O OE1 . GLU A 1 302 ? 16.649 42.551 1.652 1.00 25.79 ? ? ? ? ? ? 282 GLU A OE1 1
< ATOM 2151 O OE2 . GLU A 1 302 ? 15.765 42.427 -0.364 1.00 29.30 ? ? ? ? ? ? 282 GLU A OE2 1
< ATOM 2152 N N . GLY A 1 303 ? 13.701 47.764 0.812 1.00 23.55 ? ? ? ? ? ? 283 GLY A N 1
< ATOM 2153 C CA . GLY A 1 303 ? 12.640 48.552 1.422 1.00 25.70 ? ? ? ? ? ? 283 GLY A CA 1
< ATOM 2154 C C . GLY A 1 303 ? 11.687 47.667 2.209 1.00 26.85 ? ? ? ? ? ? 283 GLY A C 1
< ATOM 2155 O O . GLY A 1 303 ? 10.655 48.127 2.715 1.00 26.51 ? ? ? ? ? ? 283 GLY A O 1
< ATOM 2156 N N . GLY A 1 304 ? 12.041 46.393 2.326 1.00 27.43 ? ? ? ? ? ? 284 GLY A N 1
< ATOM 2157 C CA . GLY A 1 304 ? 11.207 45.455 3.052 1.00 26.47 ? ? ? ? ? ? 284 GLY A CA 1
< ATOM 2158 C C . GLY A 1 304 ? 11.943 44.163 3.342 1.00 28.53 ? ? ? ? ? ? 284 GLY A C 1
< ATOM 2159 O O . GLY A 1 304 ? 13.169 44.071 3.142 1.00 27.11 ? ? ? ? ? ? 284 GLY A O 1
< ATOM 2160 N N . CYS A 1 305 ? 11.196 43.169 3.814 1.00 25.29 ? ? ? ? ? ? 285 CYS A N 1
< ATOM 2161 C CA . CYS A 1 305 ? 11.748 41.869 4.154 1.00 27.34 ? ? ? ? ? ? 285 CYS A CA 1
< ATOM 2162 C C . CYS A 1 305 ? 10.996 40.743 3.448 1.00 28.46 ? ? ? ? ? ? 285 CYS A C 1
< ATOM 2163 O O . CYS A 1 305 ? 9.768 40.776 3.345 1.00 27.14 ? ? ? ? ? ? 285 CYS A O 1
< ATOM 2164 C CB . CYS A 1 305 ? 11.669 41.653 5.666 1.00 26.06 ? ? ? ? ? ? 285 CYS A CB 1
< ATOM 2165 S SG . CYS A 1 305 ? 12.404 42.968 6.666 1.00 29.63 ? ? ? ? ? ? 285 CYS A SG 1
< ATOM 2166 N N . TYR A 1 306 ? 11.736 39.743 2.980 1.00 27.96 ? ? ? ? ? ? 286 TYR A N 1
< ATOM 2167 C CA . TYR A 1 306 ? 11.148 38.591 2.285 1.00 28.25 ? ? ? ? ? ? 286 TYR A CA 1
< ATOM 2168 C C . TYR A 1 306 ? 11.468 37.401 3.186 1.00 32.04 ? ? ? ? ? ? 286 TYR A C 1
< ATOM 2169 O O . TYR A 1 306 ? 12.530 36.783 3.075 1.00 31.56 ? ? ? ? ? ? 286 TYR A O 1
< ATOM 2170 C CB . TYR A 1 306 ? 11.809 38.468 0.904 1.00 28.70 ? ? ? ? ? ? 286 TYR A CB 1
< ATOM 2171 C CG . TYR A 1 306 ? 11.274 37.406 -0.034 1.00 29.31 ? ? ? ? ? ? 286 TYR A CG 1
< ATOM 2172 C CD1 . TYR A 1 306 ? 9.906 37.158 -0.156 1.00 27.39 ? ? ? ? ? ? 286 TYR A CD1 1
< ATOM 2173 C CD2 . TYR A 1 306 ? 12.146 36.715 -0.880 1.00 27.99 ? ? ? ? ? ? 286 TYR A CD2 1
< ATOM 2174 C CE1 . TYR A 1 306 ? 9.424 36.256 -1.106 1.00 25.95 ? ? ? ? ? ? 286 TYR A CE1 1
< ATOM 2175 C CE2 . TYR A 1 306 ? 11.680 35.819 -1.827 1.00 27.51 ? ? ? ? ? ? 286 TYR A CE2 1
< ATOM 2176 C CZ . TYR A 1 306 ? 10.322 35.595 -1.943 1.00 30.02 ? ? ? ? ? ? 286 TYR A CZ 1
< ATOM 2177 O OH . TYR A 1 306 ? 9.886 34.750 -2.930 1.00 28.02 ? ? ? ? ? ? 286 TYR A OH 1
< ATOM 2178 N N . ALA A 1 307 ? 10.535 37.087 4.080 1.00 29.13 ? ? ? ? ? ? 287 ALA A N 1
< ATOM 2179 C CA . ALA A 1 307 ? 10.734 36.039 5.068 1.00 30.88 ? ? ? ? ? ? 287 ALA A CA 1
< ATOM 2180 C C . ALA A 1 307 ? 10.142 34.678 4.767 1.00 32.28 ? ? ? ? ? ? 287 ALA A C 1
< ATOM 2181 O O . ALA A 1 307 ? 9.125 34.563 4.098 1.00 31.75 ? ? ? ? ? ? 287 ALA A O 1
< ATOM 2182 C CB . ALA A 1 307 ? 10.213 36.537 6.437 1.00 31.20 ? ? ? ? ? ? 287 ALA A CB 1
< ATOM 2183 N N . LYS A 1 308 ? 10.808 33.641 5.270 1.00 31.70 ? ? ? ? ? ? 288 LYS A N 1
< ATOM 2184 C CA . LYS A 1 308 ? 10.349 32.274 5.115 1.00 32.13 ? ? ? ? ? ? 288 LYS A CA 1
< ATOM 2185 C C . LYS A 1 308 ? 9.215 32.103 6.126 1.00 32.89 ? ? ? ? ? ? 288 LYS A C 1
< ATOM 2186 O O . LYS A 1 308 ? 9.325 32.574 7.263 1.00 33.19 ? ? ? ? ? ? 288 LYS A O 1
< ATOM 2187 C CB . LYS A 1 308 ? 11.489 31.292 5.441 1.00 36.07 ? ? ? ? ? ? 288 LYS A CB 1
< ATOM 2188 C CG . LYS A 1 308 ? 12.513 31.132 4.333 1.00 39.31 ? ? ? ? ? ? 288 LYS A CG 1
< ATOM 2189 C CD . LYS A 1 308 ? 13.664 30.211 4.752 1.00 42.29 ? ? ? ? ? ? 288 LYS A CD 1
< ATOM 2190 C CE . LYS A 1 308 ? 13.168 28.831 5.192 1.00 44.85 ? ? ? ? ? ? 288 LYS A CE 1
< ATOM 2191 N NZ . LYS A 1 308 ? 12.375 28.070 4.162 1.00 44.46 ? ? ? ? ? ? 288 LYS A NZ 1
< ATOM 2192 N N . THR A 1 309 ? 8.132 31.443 5.726 1.00 31.91 ? ? ? ? ? ? 289 THR A N 1
< ATOM 2193 C CA . THR A 1 309 ? 7.013 31.263 6.635 1.00 33.18 ? ? ? ? ? ? 289 THR A CA 1
< ATOM 2194 C C . THR A 1 309 ? 6.688 29.826 7.011 1.00 33.49 ? ? ? ? ? ? 289 THR A C 1
< ATOM 2195 O O . THR A 1 309 ? 5.769 29.596 7.787 1.00 34.60 ? ? ? ? ? ? 289 THR A O 1
< ATOM 2196 C CB . THR A 1 309 ? 5.723 31.932 6.072 1.00 32.10 ? ? ? ? ? ? 289 THR A CB 1
< ATOM 2197 O OG1 . THR A 1 309 ? 5.391 31.350 4.808 1.00 32.95 ? ? ? ? ? ? 289 THR A OG1 1
< ATOM 2198 C CG2 . THR A 1 309 ? 5.943 33.422 5.887 1.00 31.62 ? ? ? ? ? ? 289 THR A CG2 1
< ATOM 2199 N N . ILE A 1 310 ? 7.436 28.849 6.505 1.00 36.31 ? ? ? ? ? ? 290 ILE A N 1
< ATOM 2200 C CA . ILE A 1 310 ? 7.107 27.468 6.848 1.00 37.42 ? ? ? ? ? ? 290 ILE A CA 1
< ATOM 2201 C C . ILE A 1 310 ? 7.152 27.240 8.362 1.00 37.57 ? ? ? ? ? ? 290 ILE A C 1
< ATOM 2202 O O . ILE A 1 310 ? 8.110 27.624 9.026 1.00 38.19 ? ? ? ? ? ? 290 ILE A O 1
< ATOM 2203 C CB . ILE A 1 310 ? 8.040 26.465 6.140 1.00 36.80 ? ? ? ? ? ? 290 ILE A CB 1
< ATOM 2204 C CG1 . ILE A 1 310 ? 7.444 25.062 6.245 1.00 35.27 ? ? ? ? ? ? 290 ILE A CG1 1
< ATOM 2205 C CG2 . ILE A 1 310 ? 9.451 26.539 6.722 1.00 36.17 ? ? ? ? ? ? 290 ILE A CG2 1
< ATOM 2206 C CD1 . ILE A 1 310 ? 6.163 24.884 5.433 1.00 33.96 ? ? ? ? ? ? 290 ILE A CD1 1
< ATOM 2207 N N . ASN A 1 311 ? 6.093 26.636 8.903 1.00 40.62 ? ? ? ? ? ? 291 ASN A N 1
< ATOM 2208 C CA . ASN A 1 311 ? 5.999 26.357 10.340 1.00 42.46 ? ? ? ? ? ? 291 ASN A CA 1
< ATOM 2209 C C . ASN A 1 311 ? 5.989 27.625 11.205 1.00 44.42 ? ? ? ? ? ? 291 ASN A C 1
< ATOM 2210 O O . ASN A 1 311 ? 6.259 27.567 12.412 1.00 43.79 ? ? ? ? ? ? 291 ASN A O 1
< ATOM 2211 C CB . ASN A 1 311 ? 7.161 25.449 10.768 1.00 44.25 ? ? ? ? ? ? 291 ASN A CB 1
< ATOM 2212 C CG . ASN A 1 311 ? 7.194 24.148 9.993 1.00 45.58 ? ? ? ? ? ? 291 ASN A CG 1
< ATOM 2213 O OD1 . ASN A 1 311 ? 8.247 23.728 9.509 1.00 48.59 ? ? ? ? ? ? 291 ASN A OD1 1
< ATOM 2214 N ND2 . ASN A 1 311 ? 6.043 23.499 9.872 1.00 46.76 ? ? ? ? ? ? 291 ASN A ND2 1
< ATOM 2215 N N . LEU A 1 312 ? 5.669 28.767 10.592 1.00 43.88 ? ? ? ? ? ? 292 LEU A N 1
< ATOM 2216 C CA . LEU A 1 312 ? 5.623 30.045 11.301 1.00 45.08 ? ? ? ? ? ? 292 LEU A CA 1
< ATOM 2217 C C . LEU A 1 312 ? 4.570 30.025 12.399 1.00 46.55 ? ? ? ? ? ? 292 LEU A C 1
< ATOM 2218 O O . LEU A 1 312 ? 3.469 29.518 12.195 1.00 46.78 ? ? ? ? ? ? 292 LEU A O 1
< ATOM 2219 C CB . LEU A 1 312 ? 5.284 31.195 10.335 1.00 42.89 ? ? ? ? ? ? 292 LEU A CB 1
< ATOM 2220 C CG . LEU A 1 312 ? 5.363 32.609 10.921 1.00 43.26 ? ? ? ? ? ? 292 LEU A CG 1
< ATOM 2221 C CD1 . LEU A 1 312 ? 6.819 33.006 11.075 1.00 41.62 ? ? ? ? ? ? 292 LEU A CD1 1
< ATOM 2222 C CD2 . LEU A 1 312 ? 4.653 33.609 10.018 1.00 43.05 ? ? ? ? ? ? 292 LEU A CD2 1
< ATOM 2223 N N . SER A 1 313 ? 4.904 30.578 13.561 1.00 49.07 ? ? ? ? ? ? 293 SER A N 1
< ATOM 2224 C CA . SER A 1 313 ? 3.946 30.636 14.665 1.00 52.08 ? ? ? ? ? ? 293 SER A CA 1
< ATOM 2225 C C . SER A 1 313 ? 4.066 31.992 15.336 1.00 52.25 ? ? ? ? ? ? 293 SER A C 1
< ATOM 2226 O O . SER A 1 313 ? 5.135 32.607 15.341 1.00 52.64 ? ? ? ? ? ? 293 SER A O 1
< ATOM 2227 C CB . SER A 1 313 ? 4.209 29.530 15.700 1.00 52.70 ? ? ? ? ? ? 293 SER A CB 1
< ATOM 2228 O OG . SER A 1 313 ? 5.193 29.925 16.643 1.00 55.12 ? ? ? ? ? ? 293 SER A OG 1
< ATOM 2229 N N . GLN A 1 314 ? 2.965 32.462 15.902 1.00 52.83 ? ? ? ? ? ? 294 GLN A N 1
< ATOM 2230 C CA . GLN A 1 314 ? 2.971 33.751 16.569 1.00 53.73 ? ? ? ? ? ? 294 GLN A CA 1
< ATOM 2231 C C . GLN A 1 314 ? 3.859 33.693 17.801 1.00 53.60 ? ? ? ? ? ? 294 GLN A C 1
< ATOM 2232 O O . GLN A 1 314 ? 4.547 34.654 18.131 1.00 53.57 ? ? ? ? ? ? 294 GLN A O 1
< ATOM 2233 C CB . GLN A 1 314 ? 1.553 34.132 16.968 1.00 55.14 ? ? ? ? ? ? 294 GLN A CB 1
< ATOM 2234 C CG . GLN A 1 314 ? 1.473 35.435 17.721 1.00 58.93 ? ? ? ? ? ? 294 GLN A CG 1
< ATOM 2235 C CD . GLN A 1 314 ? 0.079 35.707 18.243 1.00 60.96 ? ? ? ? ? ? 294 GLN A CD 1
< ATOM 2236 O OE1 . GLN A 1 314 ? -0.153 36.707 18.925 1.00 62.93 ? ? ? ? ? ? 294 GLN A OE1 1
< ATOM 2237 N NE2 . GLN A 1 314 ? -0.862 34.815 17.925 1.00 61.73 ? ? ? ? ? ? 294 GLN A NE2 1
< ATOM 2238 N N . GLU A 1 315 ? 3.844 32.549 18.474 1.00 54.27 ? ? ? ? ? ? 295 GLU A N 1
< ATOM 2239 C CA . GLU A 1 315 ? 4.644 32.359 19.675 1.00 54.98 ? ? ? ? ? ? 295 GLU A CA 1
< ATOM 2240 C C . GLU A 1 315 ? 6.137 32.491 19.383 1.00 54.99 ? ? ? ? ? ? 295 GLU A C 1
< ATOM 2241 O O . GLU A 1 315 ? 6.842 33.243 20.056 1.00 55.88 ? ? ? ? ? ? 295 GLU A O 1
< ATOM 2242 C CB . GLU A 1 315 ? 4.346 30.982 20.290 1.00 53.59 ? ? ? ? ? ? 295 GLU A CB 1
< ATOM 2243 N N . ASN A 1 316 ? 6.610 31.777 18.365 1.00 54.95 ? ? ? ? ? ? 296 ASN A N 1
< ATOM 2244 C CA . ASN A 1 316 ? 8.028 31.781 18.002 1.00 53.82 ? ? ? ? ? ? 296 ASN A CA 1
< ATOM 2245 C C . ASN A 1 316 ? 8.564 32.963 17.207 1.00 53.09 ? ? ? ? ? ? 296 ASN A C 1
< ATOM 2246 O O . ASN A 1 316 ? 9.652 33.470 17.492 1.00 52.34 ? ? ? ? ? ? 296 ASN A O 1
< ATOM 2247 C CB . ASN A 1 316 ? 8.370 30.512 17.226 1.00 55.16 ? ? ? ? ? ? 296 ASN A CB 1
< ATOM 2248 C CG . ASN A 1 316 ? 8.009 29.266 17.980 1.00 57.48 ? ? ? ? ? ? 296 ASN A CG 1
< ATOM 2249 O OD1 . ASN A 1 316 ? 8.255 29.165 19.186 1.00 58.33 ? ? ? ? ? ? 296 ASN A OD1 1
< ATOM 2250 N ND2 . ASN A 1 316 ? 7.432 28.293 17.277 1.00 58.38 ? ? ? ? ? ? 296 ASN A ND2 1
< ATOM 2251 N N . GLU A 1 317 ? 7.825 33.389 16.193 1.00 50.76 ? ? ? ? ? ? 297 GLU A N 1
< ATOM 2252 C CA . GLU A 1 317 ? 8.289 34.492 15.366 1.00 48.91 ? ? ? ? ? ? 297 GLU A CA 1
< ATOM 2253 C C . GLU A 1 317 ? 7.257 35.619 15.371 1.00 47.10 ? ? ? ? ? ? 297 GLU A C 1
< ATOM 2254 O O . GLU A 1 317 ? 6.631 35.918 14.354 1.00 47.01 ? ? ? ? ? ? 297 GLU A O 1
< ATOM 2255 C CB . GLU A 1 317 ? 8.561 33.974 13.943 1.00 49.15 ? ? ? ? ? ? 297 GLU A CB 1
< ATOM 2256 C CG . GLU A 1 317 ? 9.497 32.738 13.897 1.00 51.65 ? ? ? ? ? ? 297 GLU A CG 1
< ATOM 2257 C CD . GLU A 1 317 ? 8.764 31.387 13.756 1.00 55.14 ? ? ? ? ? ? 297 GLU A CD 1
< ATOM 2258 O OE1 . GLU A 1 317 ? 7.750 31.150 14.457 1.00 57.48 ? ? ? ? ? ? 297 GLU A OE1 1
< ATOM 2259 O OE2 . GLU A 1 317 ? 9.213 30.543 12.942 1.00 54.82 ? ? ? ? ? ? 297 GLU A OE2 1
< ATOM 2260 N N . PRO A 1 318 ? 7.071 36.261 16.533 1.00 45.96 ? ? ? ? ? ? 298 PRO A N 1
< ATOM 2261 C CA . PRO A 1 318 ? 6.113 37.359 16.701 1.00 45.29 ? ? ? ? ? ? 298 PRO A CA 1
< ATOM 2262 C C . PRO A 1 318 ? 6.302 38.564 15.785 1.00 45.72 ? ? ? ? ? ? 298 PRO A C 1
< ATOM 2263 O O . PRO A 1 318 ? 5.324 39.208 15.386 1.00 43.23 ? ? ? ? ? ? 298 PRO A O 1
< ATOM 2264 C CB . PRO A 1 318 ? 6.251 37.715 18.185 1.00 45.73 ? ? ? ? ? ? 298 PRO A CB 1
< ATOM 2265 C CG . PRO A 1 318 ? 7.644 37.271 18.530 1.00 44.37 ? ? ? ? ? ? 298 PRO A CG 1
< ATOM 2266 C CD . PRO A 1 318 ? 7.745 35.960 17.807 1.00 45.93 ? ? ? ? ? ? 298 PRO A CD 1
< ATOM 2267 N N . ASP A 1 319 ? 7.549 38.873 15.446 1.00 45.40 ? ? ? ? ? ? 299 ASP A N 1
< ATOM 2268 C CA . ASP A 1 319 ? 7.820 40.013 14.577 1.00 46.44 ? ? ? ? ? ? 299 ASP A CA 1
< ATOM 2269 C C . ASP A 1 319 ? 7.347 39.722 13.163 1.00 43.66 ? ? ? ? ? ? 299 ASP A C 1
< ATOM 2270 O O . ASP A 1 319 ? 6.672 40.549 12.548 1.00 45.28 ? ? ? ? ? ? 299 ASP A O 1
< ATOM 2271 C CB . ASP A 1 319 ? 9.316 40.326 14.572 1.00 50.46 ? ? ? ? ? ? 299 ASP A CB 1
< ATOM 2272 C CG . ASP A 1 319 ? 9.858 40.531 15.961 1.00 54.87 ? ? ? ? ? ? 299 ASP A CG 1
< ATOM 2273 O OD1 . ASP A 1 319 ? 9.432 41.501 16.625 1.00 56.57 ? ? ? ? ? ? 299 ASP A OD1 1
< ATOM 2274 O OD2 . ASP A 1 319 ? 10.699 39.713 16.395 1.00 58.93 ? ? ? ? ? ? 299 ASP A OD2 1
< ATOM 2275 N N . ILE A 1 320 ? 7.705 38.544 12.660 1.00 41.52 ? ? ? ? ? ? 300 ILE A N 1
< ATOM 2276 C CA . ILE A 1 320 ? 7.324 38.114 11.316 1.00 40.91 ? ? ? ? ? ? 300 ILE A CA 1
< ATOM 2277 C C . ILE A 1 320 ? 5.821 37.865 11.216 1.00 38.62 ? ? ? ? ? ? 300 ILE A C 1
< ATOM 2278 O O . ILE A 1 320 ? 5.168 38.313 10.271 1.00 36.59 ? ? ? ? ? ? 300 ILE A O 1
< ATOM 2279 C CB . ILE A 1 320 ? 8.058 36.825 10.923 1.00 41.27 ? ? ? ? ? ? 300 ILE A CB 1
< ATOM 2280 C CG1 . ILE A 1 320 ? 9.564 37.092 10.848 1.00 42.53 ? ? ? ? ? ? 300 ILE A CG1 1
< ATOM 2281 C CG2 . ILE A 1 320 ? 7.536 36.305 9.585 1.00 42.17 ? ? ? ? ? ? 300 ILE A CG2 1
< ATOM 2282 C CD1 . ILE A 1 320 ? 10.369 35.879 10.465 1.00 43.80 ? ? ? ? ? ? 300 ILE A CD1 1
< ATOM 2283 N N . TYR A 1 321 ? 5.278 37.152 12.196 1.00 37.29 ? ? ? ? ? ? 301 TYR A N 1
< ATOM 2284 C CA . TYR A 1 321 ? 3.848 36.860 12.207 1.00 38.00 ? ? ? ? ? ? 301 TYR A CA 1
< ATOM 2285 C C . TYR A 1 321 ? 3.072 38.165 12.286 1.00 34.85 ? ? ? ? ? ? 301 TYR A C 1
< ATOM 2286 O O . TYR A 1 321 ? 2.111 38.373 11.544 1.00 35.98 ? ? ? ? ? ? 301 TYR A O 1
< ATOM 2287 C CB . TYR A 1 321 ? 3.486 35.965 13.400 1.00 40.25 ? ? ? ? ? ? 301 TYR A CB 1
< ATOM 2288 C CG . TYR A 1 321 ? 2.073 35.411 13.327 1.00 42.49 ? ? ? ? ? ? 301 TYR A CG 1
< ATOM 2289 C CD1 . TYR A 1 321 ? 0.975 36.176 13.726 1.00 44.44 ? ? ? ? ? ? 301 TYR A CD1 1
< ATOM 2290 C CD2 . TYR A 1 321 ? 1.836 34.131 12.827 1.00 43.40 ? ? ? ? ? ? 301 TYR A CD2 1
< ATOM 2291 C CE1 . TYR A 1 321 ? -0.337 35.671 13.628 1.00 45.71 ? ? ? ? ? ? 301 TYR A CE1 1
< ATOM 2292 C CE2 . TYR A 1 321 ? 0.538 33.620 12.723 1.00 45.26 ? ? ? ? ? ? 301 TYR A CE2 1
< ATOM 2293 C CZ . TYR A 1 321 ? -0.541 34.395 13.125 1.00 45.40 ? ? ? ? ? ? 301 TYR A CZ 1
< ATOM 2294 O OH . TYR A 1 321 ? -1.821 33.896 13.009 1.00 47.51 ? ? ? ? ? ? 301 TYR A OH 1
< ATOM 2295 N N . GLY A 1 322 ? 3.502 39.050 13.178 1.00 33.23 ? ? ? ? ? ? 302 GLY A N 1
< ATOM 2296 C CA . GLY A 1 322 ? 2.834 40.329 13.334 1.00 32.05 ? ? ? ? ? ? 302 GLY A CA 1
< ATOM 2297 C C . GLY A 1 322 ? 2.854 41.195 12.088 1.00 32.86 ? ? ? ? ? ? 302 GLY A C 1
< ATOM 2298 O O . GLY A 1 322 ? 2.003 42.065 11.912 1.00 31.97 ? ? ? ? ? ? 302 GLY A O 1
< ATOM 2299 N N . ALA A 1 323 ? 3.831 40.961 11.214 1.00 30.92 ? ? ? ? ? ? 303 ALA A N 1
< ATOM 2300 C CA . ALA A 1 323 ? 3.966 41.732 9.983 1.00 29.47 ? ? ? ? ? ? 303 ALA A CA 1
< ATOM 2301 C C . ALA A 1 323 ? 3.015 41.264 8.887 1.00 28.59 ? ? ? ? ? ? 303 ALA A C 1
< ATOM 2302 O O . ALA A 1 323 ? 2.854 41.952 7.875 1.00 29.41 ? ? ? ? ? ? 303 ALA A O 1
< ATOM 2303 C CB . ALA A 1 323 ? 5.412 41.644 9.456 1.00 28.02 ? ? ? ? ? ? 303 ALA A CB 1
< ATOM 2304 N N . ILE A 1 324 ? 2.412 40.092 9.067 1.00 28.68 ? ? ? ? ? ? 304 ILE A N 1
< ATOM 2305 C CA . ILE A 1 324 ? 1.500 39.570 8.050 1.00 30.64 ? ? ? ? ? ? 304 ILE A CA 1
< ATOM 2306 C C . ILE A 1 324 ? 0.118 40.195 8.238 1.00 31.10 ? ? ? ? ? ? 304 ILE A C 1
< ATOM 2307 O O . ILE A 1 324 ? -0.671 39.753 9.067 1.00 32.07 ? ? ? ? ? ? 304 ILE A O 1
< ATOM 2308 C CB . ILE A 1 324 ? 1.407 38.027 8.120 1.00 30.68 ? ? ? ? ? ? 304 ILE A CB 1
< ATOM 2309 C CG1 . ILE A 1 324 ? 2.831 37.433 8.054 1.00 29.75 ? ? ? ? ? ? 304 ILE A CG1 1
< ATOM 2310 C CG2 . ILE A 1 324 ? 0.547 37.490 6.957 1.00 28.91 ? ? ? ? ? ? 304 ILE A CG2 1
< ATOM 2311 C CD1 . ILE A 1 324 ? 2.886 35.912 8.037 1.00 29.19 ? ? ? ? ? ? 304 ILE A CD1 1
< ATOM 2312 N N . ARG A 1 325 ? -0.136 41.251 7.476 1.00 31.73 ? ? ? ? ? ? 305 ARG A N 1
< ATOM 2313 C CA . ARG A 1 325 ? -1.402 41.965 7.523 1.00 31.54 ? ? ? ? ? ? 305 ARG A CA 1
< ATOM 2314 C C . ARG A 1 325 ? -1.531 42.668 6.178 1.00 31.10 ? ? ? ? ? ? 305 ARG A C 1
< ATOM 2315 O O . ARG A 1 325 ? -0.667 42.501 5.313 1.00 30.70 ? ? ? ? ? ? 305 ARG A O 1
< ATOM 2316 C CB . ARG A 1 325 ? -1.418 42.968 8.691 1.00 33.20 ? ? ? ? ? ? 305 ARG A CB 1
< ATOM 2317 C CG . ARG A 1 325 ? -0.238 43.933 8.747 1.00 35.77 ? ? ? ? ? ? 305 ARG A CG 1
< ATOM 2318 C CD . ARG A 1 325 ? -0.187 44.620 10.108 1.00 37.32 ? ? ? ? ? ? 305 ARG A CD 1
< ATOM 2319 N NE . ARG A 1 325 ? 0.998 45.462 10.290 1.00 40.52 ? ? ? ? ? ? 305 ARG A NE 1
< ATOM 2320 C CZ . ARG A 1 325 ? 0.982 46.791 10.289 1.00 42.73 ? ? ? ? ? ? 305 ARG A CZ 1
< ATOM 2321 N NH1 . ARG A 1 325 ? -0.157 47.452 10.108 1.00 45.17 ? ? ? ? ? ? 305 ARG A NH1 1
< ATOM 2322 N NH2 . ARG A 1 325 ? 2.101 47.465 10.504 1.00 42.45 ? ? ? ? ? ? 305 ARG A NH2 1
< ATOM 2323 N N . ARG A 1 326 ? -2.599 43.438 5.986 1.00 28.10 ? ? ? ? ? ? 306 ARG A N 1
< ATOM 2324 C CA . ARG A 1 326 ? -2.798 44.108 4.711 1.00 26.59 ? ? ? ? ? ? 306 ARG A CA 1
< ATOM 2325 C C . ARG A 1 326 ? -1.507 44.807 4.306 1.00 26.26 ? ? ? ? ? ? 306 ARG A C 1
< ATOM 2326 O O . ARG A 1 326 ? -0.909 45.519 5.102 1.00 25.07 ? ? ? ? ? ? 306 ARG A O 1
< ATOM 2327 C CB . ARG A 1 326 ? -3.952 45.132 4.782 1.00 29.85 ? ? ? ? ? ? 306 ARG A CB 1
< ATOM 2328 C CG . ARG A 1 326 ? -4.350 45.741 3.424 1.00 28.36 ? ? ? ? ? ? 306 ARG A CG 1
< ATOM 2329 C CD . ARG A 1 326 ? -4.888 44.697 2.437 1.00 30.72 ? ? ? ? ? ? 306 ARG A CD 1
< ATOM 2330 N NE . ARG A 1 326 ? -6.119 44.066 2.919 1.00 32.50 ? ? ? ? ? ? 306 ARG A NE 1
< ATOM 2331 C CZ . ARG A 1 326 ? -7.346 44.567 2.751 1.00 32.55 ? ? ? ? ? ? 306 ARG A CZ 1
< ATOM 2332 N NH1 . ARG A 1 326 ? -7.532 45.709 2.096 1.00 31.16 ? ? ? ? ? ? 306 ARG A NH1 1
< ATOM 2333 N NH2 . ARG A 1 326 ? -8.387 43.935 3.272 1.00 32.30 ? ? ? ? ? ? 306 ARG A NH2 1
< ATOM 2334 N N . ASP A 1 327 ? -1.120 44.560 3.060 1.00 25.53 ? ? ? ? ? ? 307 ASP A N 1
< ATOM 2335 C CA . ASP A 1 327 ? 0.070 45.080 2.389 1.00 28.15 ? ? ? ? ? ? 307 ASP A CA 1
< ATOM 2336 C C . ASP A 1 327 ? 1.232 44.075 2.393 1.00 27.47 ? ? ? ? ? ? 307 ASP A C 1
< ATOM 2337 O O . ASP A 1 327 ? 2.192 44.233 1.643 1.00 27.67 ? ? ? ? ? ? 307 ASP A O 1
< ATOM 2338 C CB . ASP A 1 327 ? 0.489 46.447 2.944 1.00 28.42 ? ? ? ? ? ? 307 ASP A CB 1
< ATOM 2339 C CG . ASP A 1 327 ? -0.552 47.530 2.659 1.00 32.05 ? ? ? ? ? ? 307 ASP A CG 1
< ATOM 2340 O OD1 . ASP A 1 327 ? -1.406 47.323 1.754 1.00 30.21 ? ? ? ? ? ? 307 ASP A OD1 1
< ATOM 2341 O OD2 . ASP A 1 327 ? -0.507 48.582 3.332 1.00 30.88 ? ? ? ? ? ? 307 ASP A OD2 1
< ATOM 2342 N N . ALA A 1 328 ? 1.149 43.047 3.231 1.00 27.07 ? ? ? ? ? ? 308 ALA A N 1
< ATOM 2343 C CA . ALA A 1 328 ? 2.158 41.992 3.195 1.00 26.14 ? ? ? ? ? ? 308 ALA A CA 1
< ATOM 2344 C C . ALA A 1 328 ? 1.681 41.178 1.989 1.00 27.22 ? ? ? ? ? ? 308 ALA A C 1
< ATOM 2345 O O . ALA A 1 328 ? 0.530 41.324 1.555 1.00 26.81 ? ? ? ? ? ? 308 ALA A O 1
< ATOM 2346 C CB . ALA A 1 328 ? 2.098 41.124 4.468 1.00 26.25 ? ? ? ? ? ? 308 ALA A CB 1
< ATOM 2347 N N . LEU A 1 329 ? 2.541 40.341 1.426 1.00 26.04 ? ? ? ? ? ? 309 LEU A N 1
< ATOM 2348 C CA . LEU A 1 329 ? 2.127 39.521 0.301 1.00 25.60 ? ? ? ? ? ? 309 LEU A CA 1
< ATOM 2349 C C . LEU A 1 329 ? 2.615 38.109 0.577 1.00 28.00 ? ? ? ? ? ? 309 LEU A C 1
< ATOM 2350 O O . LEU A 1 329 ? 3.825 37.864 0.591 1.00 26.15 ? ? ? ? ? ? 309 LEU A O 1
< ATOM 2351 C CB . LEU A 1 329 ? 2.736 40.043 -0.995 1.00 25.19 ? ? ? ? ? ? 309 LEU A CB 1
< ATOM 2352 C CG . LEU A 1 329 ? 2.384 39.243 -2.248 1.00 27.29 ? ? ? ? ? ? 309 LEU A CG 1
< ATOM 2353 C CD1 . LEU A 1 329 ? 0.859 39.298 -2.484 1.00 29.02 ? ? ? ? ? ? 309 LEU A CD1 1
< ATOM 2354 C CD2 . LEU A 1 329 ? 3.138 39.830 -3.441 1.00 28.78 ? ? ? ? ? ? 309 LEU A CD2 1
< ATOM 2355 N N . LEU A 1 330 ? 1.678 37.191 0.818 1.00 27.14 ? ? ? ? ? ? 310 LEU A N 1
< ATOM 2356 C CA . LEU A 1 330 ? 2.024 35.794 1.097 1.00 27.84 ? ? ? ? ? ? 310 LEU A CA 1
< ATOM 2357 C C . LEU A 1 330 ? 2.246 35.047 -0.216 1.00 28.80 ? ? ? ? ? ? 310 LEU A C 1
< ATOM 2358 O O . LEU A 1 330 ? 1.591 35.330 -1.223 1.00 26.74 ? ? ? ? ? ? 310 LEU A O 1
< ATOM 2359 C CB . LEU A 1 330 ? 0.917 35.129 1.919 1.00 29.24 ? ? ? ? ? ? 310 LEU A CB 1
< ATOM 2360 C CG . LEU A 1 330 ? 0.816 35.623 3.360 1.00 30.60 ? ? ? ? ? ? 310 LEU A CG 1
< ATOM 2361 C CD1 . LEU A 1 330 ? -0.633 35.490 3.848 1.00 29.03 ? ? ? ? ? ? 310 LEU A CD1 1
< ATOM 2362 C CD2 . LEU A 1 330 ? 1.801 34.827 4.253 1.00 29.02 ? ? ? ? ? ? 310 LEU A CD2 1
< ATOM 2363 N N . GLU A 1 331 ? 3.155 34.078 -0.196 1.00 26.55 ? ? ? ? ? ? 311 GLU A N 1
< ATOM 2364 C CA . GLU A 1 331 ? 3.513 33.355 -1.408 1.00 28.08 ? ? ? ? ? ? 311 GLU A CA 1
< ATOM 2365 C C . GLU A 1 331 ? 3.583 31.847 -1.178 1.00 29.11 ? ? ? ? ? ? 311 GLU A C 1
< ATOM 2366 O O . GLU A 1 331 ? 4.350 31.372 -0.337 1.00 28.94 ? ? ? ? ? ? 311 GLU A O 1
< ATOM 2367 C CB . GLU A 1 331 ? 4.871 33.902 -1.882 1.00 29.13 ? ? ? ? ? ? 311 GLU A CB 1
< ATOM 2368 C CG . GLU A 1 331 ? 5.349 33.494 -3.245 1.00 32.84 ? ? ? ? ? ? 311 GLU A CG 1
< ATOM 2369 C CD . GLU A 1 331 ? 6.757 34.030 -3.530 1.00 33.95 ? ? ? ? ? ? 311 GLU A CD 1
< ATOM 2370 O OE1 . GLU A 1 331 ? 7.686 33.692 -2.760 1.00 31.60 ? ? ? ? ? ? 311 GLU A OE1 1
< ATOM 2371 O OE2 . GLU A 1 331 ? 6.935 34.787 -4.515 1.00 38.40 ? ? ? ? ? ? 311 GLU A OE2 1
< ATOM 2372 N N . ASN A 1 332 ? 2.762 31.116 -1.930 1.00 29.02 ? ? ? ? ? ? 312 ASN A N 1
< ATOM 2373 C CA . ASN A 1 332 ? 2.682 29.662 -1.886 1.00 30.49 ? ? ? ? ? ? 312 ASN A CA 1
< ATOM 2374 C C . ASN A 1 332 ? 2.215 29.024 -0.579 1.00 30.97 ? ? ? ? ? ? 312 ASN A C 1
< ATOM 2375 O O . ASN A 1 332 ? 2.408 27.823 -0.362 1.00 32.07 ? ? ? ? ? ? 312 ASN A O 1
< ATOM 2376 C CB . ASN A 1 332 ? 4.017 29.054 -2.339 1.00 30.09 ? ? ? ? ? ? 312 ASN A CB 1
< ATOM 2377 C CG . ASN A 1 332 ? 4.345 29.395 -3.786 1.00 31.19 ? ? ? ? ? ? 312 ASN A CG 1
< ATOM 2378 O OD1 . ASN A 1 332 ? 3.514 29.193 -4.684 1.00 30.74 ? ? ? ? ? ? 312 ASN A OD1 1
< ATOM 2379 N ND2 . ASN A 1 332 ? 5.555 29.907 -4.026 1.00 29.17 ? ? ? ? ? ? 312 ASN A ND2 1
< ATOM 2380 N N . VAL A 1 333 ? 1.577 29.810 0.285 1.00 30.12 ? ? ? ? ? ? 313 VAL A N 1
< ATOM 2381 C CA . VAL A 1 333 ? 1.068 29.260 1.538 1.00 32.54 ? ? ? ? ? ? 313 VAL A CA 1
< ATOM 2382 C C . VAL A 1 333 ? -0.245 28.555 1.235 1.00 32.98 ? ? ? ? ? ? 313 VAL A C 1
< ATOM 2383 O O . VAL A 1 333 ? -0.888 28.840 0.230 1.00 32.21 ? ? ? ? ? ? 313 VAL A O 1
< ATOM 2384 C CB . VAL A 1 333 ? 0.798 30.353 2.598 1.00 33.10 ? ? ? ? ? ? 313 VAL A CB 1
< ATOM 2385 C CG1 . VAL A 1 333 ? 2.095 31.074 2.944 1.00 35.04 ? ? ? ? ? ? 313 VAL A CG1 1
< ATOM 2386 C CG2 . VAL A 1 333 ? -0.250 31.343 2.088 1.00 33.03 ? ? ? ? ? ? 313 VAL A CG2 1
< ATOM 2387 N N . VAL A 1 334 ? -0.637 27.626 2.096 1.00 33.35 ? ? ? ? ? ? 314 VAL A N 1
< ATOM 2388 C CA . VAL A 1 334 ? -1.889 26.904 1.896 1.00 34.14 ? ? ? ? ? ? 314 VAL A CA 1
< ATOM 2389 C C . VAL A 1 334 ? -2.974 27.661 2.642 1.00 34.16 ? ? ? ? ? ? 314 VAL A C 1
< ATOM 2390 O O . VAL A 1 334 ? -2.825 27.958 3.829 1.00 33.17 ? ? ? ? ? ? 314 VAL A O 1
< ATOM 2391 C CB . VAL A 1 334 ? -1.799 25.470 2.447 1.00 35.01 ? ? ? ? ? ? 314 VAL A CB 1
< ATOM 2392 C CG1 . VAL A 1 334 ? -3.172 24.792 2.382 1.00 38.64 ? ? ? ? ? ? 314 VAL A CG1 1
< ATOM 2393 C CG2 . VAL A 1 334 ? -0.780 24.686 1.650 1.00 36.56 ? ? ? ? ? ? 314 VAL A CG2 1
< ATOM 2394 N N . VAL A 1 335 ? -4.047 28.000 1.931 1.00 35.18 ? ? ? ? ? ? 315 VAL A N 1
< ATOM 2395 C CA . VAL A 1 335 ? -5.166 28.725 2.523 1.00 34.45 ? ? ? ? ? ? 315 VAL A CA 1
< ATOM 2396 C C . VAL A 1 335 ? -6.338 27.760 2.638 1.00 35.04 ? ? ? ? ? ? 315 VAL A C 1
< ATOM 2397 O O . VAL A 1 335 ? -6.732 27.136 1.654 1.00 34.49 ? ? ? ? ? ? 315 VAL A O 1
< ATOM 2398 C CB . VAL A 1 335 ? -5.581 29.926 1.647 1.00 34.69 ? ? ? ? ? ? 315 VAL A CB 1
< ATOM 2399 C CG1 . VAL A 1 335 ? -6.711 30.707 2.327 1.00 32.45 ? ? ? ? ? ? 315 VAL A CG1 1
< ATOM 2400 C CG2 . VAL A 1 335 ? -4.370 30.834 1.409 1.00 33.84 ? ? ? ? ? ? 315 VAL A CG2 1
< ATOM 2401 N N . ARG A 1 336 ? -6.877 27.629 3.844 1.00 35.92 ? ? ? ? ? ? 316 ARG A N 1
< ATOM 2402 C CA . ARG A 1 336 ? -8.001 26.727 4.080 1.00 36.59 ? ? ? ? ? ? 316 ARG A CA 1
< ATOM 2403 C C . ARG A 1 336 ? -9.284 27.283 3.474 1.00 36.95 ? ? ? ? ? ? 316 ARG A C 1
< ATOM 2404 O O . ARG A 1 336 ? -9.326 28.431 3.024 1.00 35.10 ? ? ? ? ? ? 316 ARG A O 1
< ATOM 2405 C CB . ARG A 1 336 ? -8.201 26.508 5.576 1.00 37.85 ? ? ? ? ? ? 316 ARG A CB 1
< ATOM 2406 C CG . ARG A 1 336 ? -6.946 26.074 6.320 1.00 38.52 ? ? ? ? ? ? 316 ARG A CG 1
< ATOM 2407 C CD . ARG A 1 336 ? -7.305 25.632 7.729 1.00 40.18 ? ? ? ? ? ? 316 ARG A CD 1
< ATOM 2408 N NE . ARG A 1 336 ? -6.161 25.164 8.512 1.00 39.42 ? ? ? ? ? ? 316 ARG A NE 1
< ATOM 2409 C CZ . ARG A 1 336 ? -5.366 25.948 9.233 1.00 41.47 ? ? ? ? ? ? 316 ARG A CZ 1
< ATOM 2410 N NH1 . ARG A 1 336 ? -5.576 27.260 9.282 1.00 40.92 ? ? ? ? ? ? 316 ARG A NH1 1
< ATOM 2411 N NH2 . ARG A 1 336 ? -4.366 25.415 9.924 1.00 41.75 ? ? ? ? ? ? 316 ARG A NH2 1
< ATOM 2412 N N . ALA A 1 337 ? -10.331 26.465 3.475 1.00 36.88 ? ? ? ? ? ? 317 ALA A N 1
< ATOM 2413 C CA . ALA A 1 337 ? -11.619 26.864 2.917 1.00 38.19 ? ? ? ? ? ? 317 ALA A CA 1
< ATOM 2414 C C . ALA A 1 337 ? -12.191 28.120 3.575 1.00 37.13 ? ? ? ? ? ? 317 ALA A C 1
< ATOM 2415 O O . ALA A 1 337 ? -12.917 28.885 2.938 1.00 38.52 ? ? ? ? ? ? 317 ALA A O 1
< ATOM 2416 C CB . ALA A 1 337 ? -12.616 25.702 3.038 1.00 39.03 ? ? ? ? ? ? 317 ALA A CB 1
< ATOM 2417 N N . ASP A 1 338 ? -11.870 28.339 4.847 1.00 36.87 ? ? ? ? ? ? 318 ASP A N 1
< ATOM 2418 C CA . ASP A 1 338 ? -12.379 29.520 5.541 1.00 36.78 ? ? ? ? ? ? 318 ASP A CA 1
< ATOM 2419 C C . ASP A 1 338 ? -11.488 30.745 5.355 1.00 37.18 ? ? ? ? ? ? 318 ASP A C 1
< ATOM 2420 O O . ASP A 1 338 ? -11.755 31.800 5.929 1.00 35.07 ? ? ? ? ? ? 318 ASP A O 1
< ATOM 2421 C CB . ASP A 1 338 ? -12.553 29.229 7.033 1.00 38.68 ? ? ? ? ? ? 318 ASP A CB 1
< ATOM 2422 C CG . ASP A 1 338 ? -11.236 29.016 7.745 1.00 41.13 ? ? ? ? ? ? 318 ASP A CG 1
< ATOM 2423 O OD1 . ASP A 1 338 ? -10.201 28.847 7.063 1.00 43.56 ? ? ? ? ? ? 318 ASP A OD1 1
< ATOM 2424 O OD2 . ASP A 1 338 ? -11.244 29.006 8.995 1.00 41.54 ? ? ? ? ? ? 318 ASP A OD2 1
< ATOM 2425 N N . GLY A 1 339 ? -10.430 30.608 4.559 1.00 36.06 ? ? ? ? ? ? 319 GLY A N 1
< ATOM 2426 C CA . GLY A 1 339 ? -9.539 31.737 4.325 1.00 35.93 ? ? ? ? ? ? 319 GLY A CA 1
< ATOM 2427 C C . GLY A 1 339 ? -8.358 31.870 5.281 1.00 34.81 ? ? ? ? ? ? 319 GLY A C 1
< ATOM 2428 O O . GLY A 1 339 ? -7.509 32.748 5.100 1.00 35.53 ? ? ? ? ? ? 319 GLY A O 1
< ATOM 2429 N N . SER A 1 340 ? -8.290 31.016 6.297 1.00 35.03 ? ? ? ? ? ? 320 SER A N 1
< ATOM 2430 C CA . SER A 1 340 ? -7.185 31.075 7.251 1.00 34.54 ? ? ? ? ? ? 320 SER A CA 1
< ATOM 2431 C C . SER A 1 340 ? -5.952 30.421 6.633 1.00 34.00 ? ? ? ? ? ? 320 SER A C 1
< ATOM 2432 O O . SER A 1 340 ? -6.063 29.661 5.677 1.00 35.26 ? ? ? ? ? ? 320 SER A O 1
< ATOM 2433 C CB . SER A 1 340 ? -7.557 30.350 8.545 1.00 35.23 ? ? ? ? ? ? 320 SER A CB 1
< ATOM 2434 O OG . SER A 1 340 ? -7.837 28.992 8.289 1.00 34.99 ? ? ? ? ? ? 320 SER A OG 1
< ATOM 2435 N N . VAL A 1 341 ? -4.778 30.699 7.189 1.00 35.00 ? ? ? ? ? ? 321 VAL A N 1
< ATOM 2436 C CA . VAL A 1 341 ? -3.547 30.136 6.642 1.00 36.08 ? ? ? ? ? ? 321 VAL A CA 1
< ATOM 2437 C C . VAL A 1 341 ? -2.966 28.981 7.459 1.00 36.96 ? ? ? ? ? ? 321 VAL A C 1
< ATOM 2438 O O . VAL A 1 341 ? -2.749 29.117 8.662 1.00 38.08 ? ? ? ? ? ? 321 VAL A O 1
< ATOM 2439 C CB . VAL A 1 341 ? -2.440 31.234 6.516 1.00 35.63 ? ? ? ? ? ? 321 VAL A CB 1
< ATOM 2440 C CG1 . VAL A 1 341 ? -1.172 30.645 5.897 1.00 35.15 ? ? ? ? ? ? 321 VAL A CG1 1
< ATOM 2441 C CG2 . VAL A 1 341 ? -2.938 32.385 5.646 1.00 36.10 ? ? ? ? ? ? 321 VAL A CG2 1
< ATOM 2442 N N . ASP A 1 342 ? -2.721 27.846 6.809 1.00 37.29 ? ? ? ? ? ? 322 ASP A N 1
< ATOM 2443 C CA . ASP A 1 342 ? -2.092 26.721 7.501 1.00 37.63 ? ? ? ? ? ? 322 ASP A CA 1
< ATOM 2444 C C . ASP A 1 342 ? -0.598 26.872 7.198 1.00 36.96 ? ? ? ? ? ? 322 ASP A C 1
< ATOM 2445 O O . ASP A 1 342 ? -0.119 26.378 6.178 1.00 36.95 ? ? ? ? ? ? 322 ASP A O 1
< ATOM 2446 C CB . ASP A 1 342 ? -2.585 25.377 6.959 1.00 39.02 ? ? ? ? ? ? 322 ASP A CB 1
< ATOM 2447 C CG . ASP A 1 342 ? -1.970 24.188 7.699 1.00 39.34 ? ? ? ? ? ? 322 ASP A CG 1
< ATOM 2448 O OD1 . ASP A 1 342 ? -0.979 24.381 8.434 1.00 39.43 ? ? ? ? ? ? 322 ASP A OD1 1
< ATOM 2449 O OD2 . ASP A 1 342 ? -2.473 23.062 7.536 1.00 40.74 ? ? ? ? ? ? 322 ASP A OD2 1
< ATOM 2450 N N . PHE A 1 343 ? 0.120 27.575 8.068 1.00 36.03 ? ? ? ? ? ? 323 PHE A N 1
< ATOM 2451 C CA . PHE A 1 343 ? 1.550 27.808 7.878 1.00 37.81 ? ? ? ? ? ? 323 PHE A CA 1
< ATOM 2452 C C . PHE A 1 343 ? 2.418 26.553 7.927 1.00 39.98 ? ? ? ? ? ? 323 PHE A C 1
< ATOM 2453 O O . PHE A 1 343 ? 3.571 26.591 7.513 1.00 37.15 ? ? ? ? ? ? 323 PHE A O 1
< ATOM 2454 C CB . PHE A 1 343 ? 2.066 28.808 8.916 1.00 38.76 ? ? ? ? ? ? 323 PHE A CB 1
< ATOM 2455 C CG . PHE A 1 343 ? 1.704 30.240 8.614 1.00 40.32 ? ? ? ? ? ? 323 PHE A CG 1
< ATOM 2456 C CD1 . PHE A 1 343 ? 2.298 30.912 7.547 1.00 39.21 ? ? ? ? ? ? 323 PHE A CD1 1
< ATOM 2457 C CD2 . PHE A 1 343 ? 0.750 30.908 9.381 1.00 40.07 ? ? ? ? ? ? 323 PHE A CD2 1
< ATOM 2458 C CE1 . PHE A 1 343 ? 1.946 32.233 7.246 1.00 39.52 ? ? ? ? ? ? 323 PHE A CE1 1
< ATOM 2459 C CE2 . PHE A 1 343 ? 0.391 32.230 9.089 1.00 40.17 ? ? ? ? ? ? 323 PHE A CE2 1
< ATOM 2460 C CZ . PHE A 1 343 ? 0.986 32.892 8.023 1.00 37.94 ? ? ? ? ? ? 323 PHE A CZ 1
< ATOM 2461 N N . ASP A 1 344 ? 1.876 25.448 8.430 1.00 41.17 ? ? ? ? ? ? 324 ASP A N 1
< ATOM 2462 C CA . ASP A 1 344 ? 2.657 24.218 8.512 1.00 43.54 ? ? ? ? ? ? 324 ASP A CA 1
< ATOM 2463 C C . ASP A 1 344 ? 2.549 23.375 7.251 1.00 44.38 ? ? ? ? ? ? 324 ASP A C 1
< ATOM 2464 O O . ASP A 1 344 ? 3.288 22.401 7.090 1.00 45.61 ? ? ? ? ? ? 324 ASP A O 1
< ATOM 2465 C CB . ASP A 1 344 ? 2.217 23.364 9.707 1.00 45.70 ? ? ? ? ? ? 324 ASP A CB 1
< ATOM 2466 C CG . ASP A 1 344 ? 2.471 24.042 11.043 1.00 47.84 ? ? ? ? ? ? 324 ASP A CG 1
< ATOM 2467 O OD1 . ASP A 1 344 ? 3.462 24.793 11.167 1.00 48.47 ? ? ? ? ? ? 324 ASP A OD1 1
< ATOM 2468 O OD2 . ASP A 1 344 ? 1.680 23.801 11.979 1.00 50.12 ? ? ? ? ? ? 324 ASP A OD2 1
< ATOM 2469 N N . ASP A 1 345 ? 1.637 23.741 6.357 1.00 43.54 ? ? ? ? ? ? 325 ASP A N 1
< ATOM 2470 C CA . ASP A 1 345 ? 1.448 22.974 5.129 1.00 43.28 ? ? ? ? ? ? 325 ASP A CA 1
< ATOM 2471 C C . ASP A 1 345 ? 2.422 23.361 4.011 1.00 43.01 ? ? ? ? ? ? 325 ASP A C 1
< ATOM 2472 O O . ASP A 1 345 ? 2.321 24.449 3.427 1.00 41.70 ? ? ? ? ? ? 325 ASP A O 1
< ATOM 2473 C CB . ASP A 1 345 ? 0.007 23.125 4.626 1.00 43.00 ? ? ? ? ? ? 325 ASP A CB 1
< ATOM 2474 C CG . ASP A 1 345 ? -0.376 22.052 3.618 1.00 43.03 ? ? ? ? ? ? 325 ASP A CG 1
< ATOM 2475 O OD1 . ASP A 1 345 ? 0.497 21.637 2.826 1.00 42.68 ? ? ? ? ? ? 325 ASP A OD1 1
< ATOM 2476 O OD2 . ASP A 1 345 ? -1.554 21.628 3.604 1.00 42.70 ? ? ? ? ? ? 325 ASP A OD2 1
< ATOM 2477 N N . GLY A 1 346 ? 3.355 22.455 3.715 1.00 42.06 ? ? ? ? ? ? 326 GLY A N 1
< ATOM 2478 C CA . GLY A 1 346 ? 4.333 22.692 2.665 1.00 42.24 ? ? ? ? ? ? 326 GLY A CA 1
< ATOM 2479 C C . GLY A 1 346 ? 4.021 21.957 1.368 1.00 43.18 ? ? ? ? ? ? 326 GLY A C 1
< ATOM 2480 O O . GLY A 1 346 ? 4.923 21.711 0.560 1.00 42.50 ? ? ? ? ? ? 326 GLY A O 1
< ATOM 2481 N N . SER A 1 347 ? 2.751 21.609 1.155 1.00 42.49 ? ? ? ? ? ? 327 SER A N 1
< ATOM 2482 C CA . SER A 1 347 ? 2.351 20.890 -0.056 1.00 42.60 ? ? ? ? ? ? 327 SER A CA 1
< ATOM 2483 C C . SER A 1 347 ? 2.785 21.588 -1.339 1.00 43.00 ? ? ? ? ? ? 327 SER A C 1
< ATOM 2484 O O . SER A 1 347 ? 3.240 20.934 -2.282 1.00 42.67 ? ? ? ? ? ? 327 SER A O 1
< ATOM 2485 C CB . SER A 1 347 ? 0.835 20.690 -0.086 1.00 43.77 ? ? ? ? ? ? 327 SER A CB 1
< ATOM 2486 O OG . SER A 1 347 ? 0.434 19.806 0.941 1.00 49.63 ? ? ? ? ? ? 327 SER A OG 1
< ATOM 2487 N N . LYS A 1 348 ? 2.637 22.909 -1.389 1.00 41.23 ? ? ? ? ? ? 328 LYS A N 1
< ATOM 2488 C CA . LYS A 1 348 ? 3.043 23.662 -2.574 1.00 39.47 ? ? ? ? ? ? 328 LYS A CA 1
< ATOM 2489 C C . LYS A 1 348 ? 4.567 23.722 -2.626 1.00 38.72 ? ? ? ? ? ? 328 LYS A C 1
< ATOM 2490 O O . LYS A 1 348 ? 5.179 23.521 -3.681 1.00 37.10 ? ? ? ? ? ? 328 LYS A O 1
< ATOM 2491 C CB . LYS A 1 348 ? 2.456 25.075 -2.530 1.00 40.70 ? ? ? ? ? ? 328 LYS A CB 1
< ATOM 2492 C CG . LYS A 1 348 ? 0.930 25.083 -2.632 1.00 41.38 ? ? ? ? ? ? 328 LYS A CG 1
< ATOM 2493 C CD . LYS A 1 348 ? 0.334 26.457 -2.341 1.00 40.75 ? ? ? ? ? ? 328 LYS A CD 1
< ATOM 2494 C CE . LYS A 1 348 ? -1.178 26.443 -2.575 1.00 42.05 ? ? ? ? ? ? 328 LYS A CE 1
< ATOM 2495 N NZ . LYS A 1 348 ? -1.834 27.711 -2.171 1.00 37.15 ? ? ? ? ? ? 328 LYS A NZ 1
< ATOM 2496 N N . THR A 1 349 ? 5.167 23.987 -1.470 1.00 37.50 ? ? ? ? ? ? 329 THR A N 1
< ATOM 2497 C CA . THR A 1 349 ? 6.614 24.062 -1.340 1.00 36.40 ? ? ? ? ? ? 329 THR A CA 1
< ATOM 2498 C C . THR A 1 349 ? 6.975 24.280 0.117 1.00 37.36 ? ? ? ? ? ? 329 THR A C 1
< ATOM 2499 O O . THR A 1 349 ? 6.166 24.785 0.895 1.00 37.63 ? ? ? ? ? ? 329 THR A O 1
< ATOM 2500 C CB . THR A 1 349 ? 7.209 25.251 -2.129 1.00 36.10 ? ? ? ? ? ? 329 THR A CB 1
< ATOM 2501 O OG1 . THR A 1 349 ? 8.628 25.285 -1.941 1.00 34.93 ? ? ? ? ? ? 329 THR A OG1 1
< ATOM 2502 C CG2 . THR A 1 349 ? 6.634 26.563 -1.627 1.00 32.02 ? ? ? ? ? ? 329 THR A CG2 1
< ATOM 2503 N N . GLU A 1 350 ? 8.186 23.893 0.491 1.00 35.68 ? ? ? ? ? ? 330 GLU A N 1
< ATOM 2504 C CA . GLU A 1 350 ? 8.639 24.135 1.851 1.00 36.70 ? ? ? ? ? ? 330 GLU A CA 1
< ATOM 2505 C C . GLU A 1 350 ? 9.100 25.603 1.914 1.00 35.29 ? ? ? ? ? ? 330 GLU A C 1
< ATOM 2506 O O . GLU A 1 350 ? 9.208 26.189 2.993 1.00 34.48 ? ? ? ? ? ? 330 GLU A O 1
< ATOM 2507 C CB . GLU A 1 350 ? 9.805 23.204 2.202 1.00 39.36 ? ? ? ? ? ? 330 GLU A CB 1
< ATOM 2508 C CG . GLU A 1 350 ? 9.374 21.788 2.560 1.00 43.74 ? ? ? ? ? ? 330 GLU A CG 1
< ATOM 2509 C CD . GLU A 1 350 ? 8.717 21.712 3.931 1.00 46.20 ? ? ? ? ? ? 330 GLU A CD 1
< ATOM 2510 O OE1 . GLU A 1 350 ? 9.362 22.138 4.914 1.00 49.23 ? ? ? ? ? ? 330 GLU A OE1 1
< ATOM 2511 O OE2 . GLU A 1 350 ? 7.566 21.227 4.028 1.00 49.63 ? ? ? ? ? ? 330 GLU A OE2 1
< ATOM 2512 N N . ASN A 1 351 ? 9.346 26.195 0.745 1.00 34.43 ? ? ? ? ? ? 331 ASN A N 1
< ATOM 2513 C CA . ASN A 1 351 ? 9.815 27.581 0.670 1.00 33.06 ? ? ? ? ? ? 331 ASN A CA 1
< ATOM 2514 C C . ASN A 1 351 ? 8.703 28.625 0.617 1.00 32.63 ? ? ? ? ? ? 331 ASN A C 1
< ATOM 2515 O O . ASN A 1 351 ? 8.740 29.522 -0.219 1.00 33.57 ? ? ? ? ? ? 331 ASN A O 1
< ATOM 2516 C CB . ASN A 1 351 ? 10.738 27.760 -0.541 1.00 32.80 ? ? ? ? ? ? 331 ASN A CB 1
< ATOM 2517 C CG . ASN A 1 351 ? 11.384 29.146 -0.600 1.00 30.66 ? ? ? ? ? ? 331 ASN A CG 1
< ATOM 2518 O OD1 . ASN A 1 351 ? 11.799 29.706 0.420 1.00 29.69 ? ? ? ? ? ? 331 ASN A OD1 1
< ATOM 2519 N ND2 . ASN A 1 351 ? 11.484 29.697 -1.805 1.00 32.44 ? ? ? ? ? ? 331 ASN A ND2 1
< ATOM 2520 N N . THR A 1 352 ? 7.721 28.516 1.510 1.00 32.49 ? ? ? ? ? ? 332 THR A N 1
< ATOM 2521 C CA . THR A 1 352 ? 6.635 29.499 1.540 1.00 31.65 ? ? ? ? ? ? 332 THR A CA 1
< ATOM 2522 C C . THR A 1 352 ? 7.272 30.787 2.037 1.00 31.45 ? ? ? ? ? ? 332 THR A C 1
< ATOM 2523 O O . THR A 1 352 ? 8.205 30.756 2.844 1.00 31.39 ? ? ? ? ? ? 332 THR A O 1
< ATOM 2524 C CB . THR A 1 352 ? 5.466 29.060 2.471 1.00 30.42 ? ? ? ? ? ? 332 THR A CB 1
< ATOM 2525 O OG1 . THR A 1 352 ? 5.957 28.825 3.793 1.00 30.85 ? ? ? ? ? ? 332 THR A OG1 1
< ATOM 2526 C CG2 . THR A 1 352 ? 4.817 27.786 1.949 1.00 30.37 ? ? ? ? ? ? 332 THR A CG2 1
< ATOM 2527 N N . ARG A 1 353 ? 6.774 31.921 1.552 1.00 28.92 ? ? ? ? ? ? 333 ARG A N 1
< ATOM 2528 C CA . ARG A 1 353 ? 7.345 33.200 1.911 1.00 28.75 ? ? ? ? ? ? 333 ARG A CA 1
< ATOM 2529 C C . ARG A 1 353 ? 6.298 34.264 2.128 1.00 28.19 ? ? ? ? ? ? 333 ARG A C 1
< ATOM 2530 O O . ARG A 1 353 ? 5.118 34.081 1.844 1.00 27.76 ? ? ? ? ? ? 333 ARG A O 1
< ATOM 2531 C CB . ARG A 1 353 ? 8.227 33.698 0.768 1.00 29.27 ? ? ? ? ? ? 333 ARG A CB 1
< ATOM 2532 C CG . ARG A 1 353 ? 9.437 32.860 0.462 1.00 30.84 ? ? ? ? ? ? 333 ARG A CG 1
< ATOM 2533 C CD . ARG A 1 353 ? 10.631 33.403 1.186 1.00 31.79 ? ? ? ? ? ? 333 ARG A CD 1
< ATOM 2534 N NE . ARG A 1 353 ? 11.812 32.601 0.901 1.00 33.84 ? ? ? ? ? ? 333 ARG A NE 1
< ATOM 2535 C CZ . ARG A 1 353 ? 13.051 32.961 1.210 1.00 35.05 ? ? ? ? ? ? 333 ARG A CZ 1
< ATOM 2536 N NH1 . ARG A 1 353 ? 13.279 34.126 1.815 1.00 32.41 ? ? ? ? ? ? 333 ARG A NH1 1
< ATOM 2537 N NH2 . ARG A 1 353 ? 14.064 32.146 0.923 1.00 34.84 ? ? ? ? ? ? 333 ARG A NH2 1
< ATOM 2538 N N . VAL A 1 354 ? 6.767 35.393 2.618 1.00 26.18 ? ? ? ? ? ? 334 VAL A N 1
< ATOM 2539 C CA . VAL A 1 354 ? 5.922 36.551 2.761 1.00 27.18 ? ? ? ? ? ? 334 VAL A CA 1
< ATOM 2540 C C . VAL A 1 354 ? 6.826 37.759 2.631 1.00 28.36 ? ? ? ? ? ? 334 VAL A C 1
< ATOM 2541 O O . VAL A 1 354 ? 7.939 37.777 3.165 1.00 29.78 ? ? ? ? ? ? 334 VAL A O 1
< ATOM 2542 C CB . VAL A 1 354 ? 5.164 36.605 4.113 1.00 27.15 ? ? ? ? ? ? 334 VAL A CB 1
< ATOM 2543 C CG1 . VAL A 1 354 ? 6.116 36.866 5.277 1.00 28.87 ? ? ? ? ? ? 334 VAL A CG1 1
< ATOM 2544 C CG2 . VAL A 1 354 ? 4.089 37.696 4.034 1.00 28.06 ? ? ? ? ? ? 334 VAL A CG2 1
< ATOM 2545 N N . SER A 1 355 ? 6.386 38.744 1.864 1.00 27.00 ? ? ? ? ? ? 335 SER A N 1
< ATOM 2546 C CA . SER A 1 355 ? 7.147 39.965 1.761 1.00 27.23 ? ? ? ? ? ? 335 SER A CA 1
< ATOM 2547 C C . SER A 1 355 ? 6.287 41.074 2.351 1.00 27.61 ? ? ? ? ? ? 335 SER A C 1
< ATOM 2548 O O . SER A 1 355 ? 5.057 41.005 2.352 1.00 26.26 ? ? ? ? ? ? 335 SER A O 1
< ATOM 2549 C CB . SER A 1 355 ? 7.526 40.283 0.313 1.00 26.63 ? ? ? ? ? ? 335 SER A CB 1
< ATOM 2550 O OG . SER A 1 355 ? 6.415 40.618 -0.487 1.00 28.17 ? ? ? ? ? ? 335 SER A OG 1
< ATOM 2551 N N . TYR A 1 356 ? 6.942 42.076 2.907 1.00 25.76 ? ? ? ? ? ? 336 TYR A N 1
< ATOM 2552 C CA . TYR A 1 356 ? 6.234 43.200 3.485 1.00 27.40 ? ? ? ? ? ? 336 TYR A CA 1
< ATOM 2553 C C . TYR A 1 356 ? 7.183 44.396 3.558 1.00 28.15 ? ? ? ? ? ? 336 TYR A C 1
< ATOM 2554 O O . TYR A 1 356 ? 8.414 44.225 3.641 1.00 27.07 ? ? ? ? ? ? 336 TYR A O 1
< ATOM 2555 C CB . TYR A 1 356 ? 5.694 42.817 4.881 1.00 28.69 ? ? ? ? ? ? 336 TYR A CB 1
< ATOM 2556 C CG . TYR A 1 356 ? 6.679 42.093 5.804 1.00 26.92 ? ? ? ? ? ? 336 TYR A CG 1
< ATOM 2557 C CD1 . TYR A 1 356 ? 7.680 42.792 6.491 1.00 26.70 ? ? ? ? ? ? 336 TYR A CD1 1
< ATOM 2558 C CD2 . TYR A 1 356 ? 6.581 40.711 6.011 1.00 30.38 ? ? ? ? ? ? 336 TYR A CD2 1
< ATOM 2559 C CE1 . TYR A 1 356 ? 8.566 42.128 7.375 1.00 26.89 ? ? ? ? ? ? 336 TYR A CE1 1
< ATOM 2560 C CE2 . TYR A 1 356 ? 7.463 40.036 6.888 1.00 28.24 ? ? ? ? ? ? 336 TYR A CE2 1
< ATOM 2561 C CZ . TYR A 1 356 ? 8.447 40.755 7.559 1.00 28.25 ? ? ? ? ? ? 336 TYR A CZ 1
< ATOM 2562 O OH . TYR A 1 356 ? 9.305 40.072 8.396 1.00 29.67 ? ? ? ? ? ? 336 TYR A OH 1
< ATOM 2563 N N . PRO A 1 357 ? 6.634 45.623 3.469 1.00 27.77 ? ? ? ? ? ? 337 PRO A N 1
< ATOM 2564 C CA . PRO A 1 357 ? 7.458 46.839 3.545 1.00 28.16 ? ? ? ? ? ? 337 PRO A CA 1
< ATOM 2565 C C . PRO A 1 357 ? 8.064 46.797 4.948 1.00 29.73 ? ? ? ? ? ? 337 PRO A C 1
< ATOM 2566 O O . PRO A 1 357 ? 7.442 46.284 5.887 1.00 27.41 ? ? ? ? ? ? 337 PRO A O 1
< ATOM 2567 C CB . PRO A 1 357 ? 6.441 47.973 3.357 1.00 29.03 ? ? ? ? ? ? 337 PRO A CB 1
< ATOM 2568 C CG . PRO A 1 357 ? 5.146 47.353 3.901 1.00 27.96 ? ? ? ? ? ? 337 PRO A CG 1
< ATOM 2569 C CD . PRO A 1 357 ? 5.199 45.951 3.347 1.00 28.17 ? ? ? ? ? ? 337 PRO A CD 1
< ATOM 2570 N N . ILE A 1 358 ? 9.268 47.330 5.106 1.00 28.88 ? ? ? ? ? ? 338 ILE A N 1
< ATOM 2571 C CA . ILE A 1 358 ? 9.947 47.223 6.395 1.00 28.50 ? ? ? ? ? ? 338 ILE A CA 1
< ATOM 2572 C C . ILE A 1 358 ? 9.256 47.810 7.624 1.00 29.78 ? ? ? ? ? ? 338 ILE A C 1
< ATOM 2573 O O . ILE A 1 358 ? 9.462 47.328 8.741 1.00 29.42 ? ? ? ? ? ? 338 ILE A O 1
< ATOM 2574 C CB . ILE A 1 358 ? 11.394 47.763 6.285 1.00 28.23 ? ? ? ? ? ? 338 ILE A CB 1
< ATOM 2575 C CG1 . ILE A 1 358 ? 12.272 47.083 7.343 1.00 28.74 ? ? ? ? ? ? 338 ILE A CG1 1
< ATOM 2576 C CG2 . ILE A 1 358 ? 11.387 49.258 6.393 1.00 29.09 ? ? ? ? ? ? 338 ILE A CG2 1
< ATOM 2577 C CD1 . ILE A 1 358 ? 13.776 47.134 7.039 1.00 28.90 ? ? ? ? ? ? 338 ILE A CD1 1
< ATOM 2578 N N . TYR A 1 359 ? 8.422 48.830 7.446 1.00 30.36 ? ? ? ? ? ? 339 TYR A N 1
< ATOM 2579 C CA . TYR A 1 359 ? 7.752 49.387 8.609 1.00 29.87 ? ? ? ? ? ? 339 TYR A CA 1
< ATOM 2580 C C . TYR A 1 359 ? 6.711 48.445 9.230 1.00 30.80 ? ? ? ? ? ? 339 TYR A C 1
< ATOM 2581 O O . TYR A 1 359 ? 6.050 48.817 10.200 1.00 30.60 ? ? ? ? ? ? 339 TYR A O 1
< ATOM 2582 C CB . TYR A 1 359 ? 7.143 50.759 8.279 1.00 30.61 ? ? ? ? ? ? 339 TYR A CB 1
< ATOM 2583 C CG . TYR A 1 359 ? 6.261 50.778 7.062 1.00 31.07 ? ? ? ? ? ? 339 TYR A CG 1
< ATOM 2584 C CD1 . TYR A 1 359 ? 4.941 50.310 7.122 1.00 31.21 ? ? ? ? ? ? 339 TYR A CD1 1
< ATOM 2585 C CD2 . TYR A 1 359 ? 6.734 51.274 5.849 1.00 31.16 ? ? ? ? ? ? 339 TYR A CD2 1
< ATOM 2586 C CE1 . TYR A 1 359 ? 4.117 50.343 6.001 1.00 30.86 ? ? ? ? ? ? 339 TYR A CE1 1
< ATOM 2587 C CE2 . TYR A 1 359 ? 5.923 51.309 4.724 1.00 33.34 ? ? ? ? ? ? 339 TYR A CE2 1
< ATOM 2588 C CZ . TYR A 1 359 ? 4.614 50.845 4.808 1.00 31.69 ? ? ? ? ? ? 339 TYR A CZ 1
< ATOM 2589 O OH . TYR A 1 359 ? 3.825 50.908 3.696 1.00 32.22 ? ? ? ? ? ? 339 TYR A OH 1
< ATOM 2590 N N . HIS A 1 360 ? 6.541 47.240 8.679 1.00 28.67 ? ? ? ? ? ? 340 HIS A N 1
< ATOM 2591 C CA . HIS A 1 360 ? 5.627 46.283 9.303 1.00 31.16 ? ? ? ? ? ? 340 HIS A CA 1
< ATOM 2592 C C . HIS A 1 360 ? 6.334 45.686 10.524 1.00 31.48 ? ? ? ? ? ? 340 HIS A C 1
< ATOM 2593 O O . HIS A 1 360 ? 5.761 44.891 11.274 1.00 30.05 ? ? ? ? ? ? 340 HIS A O 1
< ATOM 2594 C CB . HIS A 1 360 ? 5.181 45.168 8.335 1.00 32.18 ? ? ? ? ? ? 340 HIS A CB 1
< ATOM 2595 C CG . HIS A 1 360 ? 3.998 45.547 7.488 1.00 32.41 ? ? ? ? ? ? 340 HIS A CG 1
< ATOM 2596 N ND1 . HIS A 1 360 ? 3.118 44.616 6.974 1.00 31.93 ? ? ? ? ? ? 340 HIS A ND1 1
< ATOM 2597 C CD2 . HIS A 1 360 ? 3.557 46.754 7.064 1.00 33.53 ? ? ? ? ? ? 340 HIS A CD2 1
< ATOM 2598 C CE1 . HIS A 1 360 ? 2.185 45.237 6.271 1.00 31.32 ? ? ? ? ? ? 340 HIS A CE1 1
< ATOM 2599 N NE2 . HIS A 1 360 ? 2.426 46.535 6.308 1.00 33.75 ? ? ? ? ? ? 340 HIS A NE2 1
< ATOM 2600 N N . ILE A 1 361 ? 7.604 46.066 10.702 1.00 28.96 ? ? ? ? ? ? 341 ILE A N 1
< ATOM 2601 C CA . ILE A 1 361 ? 8.383 45.644 11.864 1.00 28.96 ? ? ? ? ? ? 341 ILE A CA 1
< ATOM 2602 C C . ILE A 1 361 ? 8.491 46.942 12.680 1.00 29.12 ? ? ? ? ? ? 341 ILE A C 1
< ATOM 2603 O O . ILE A 1 361 ? 8.820 47.997 12.137 1.00 28.99 ? ? ? ? ? ? 341 ILE A O 1
< ATOM 2604 C CB . ILE A 1 361 ? 9.808 45.158 11.473 1.00 31.59 ? ? ? ? ? ? 341 ILE A CB 1
< ATOM 2605 C CG1 . ILE A 1 361 ? 9.714 43.949 10.538 1.00 29.82 ? ? ? ? ? ? 341 ILE A CG1 1
< ATOM 2606 C CG2 . ILE A 1 361 ? 10.596 44.832 12.733 1.00 32.58 ? ? ? ? ? ? 341 ILE A CG2 1
< ATOM 2607 C CD1 . ILE A 1 361 ? 8.984 42.753 11.131 1.00 31.81 ? ? ? ? ? ? 341 ILE A CD1 1
< ATOM 2608 N N . ASP A 1 362 ? 8.199 46.883 13.972 1.00 29.76 ? ? ? ? ? ? 342 ASP A N 1
< ATOM 2609 C CA . ASP A 1 362 ? 8.227 48.100 14.779 1.00 31.02 ? ? ? ? ? ? 342 ASP A CA 1
< ATOM 2610 C C . ASP A 1 362 ? 9.628 48.615 15.129 1.00 31.24 ? ? ? ? ? ? 342 ASP A C 1
< ATOM 2611 O O . ASP A 1 362 ? 9.920 49.790 14.947 1.00 32.77 ? ? ? ? ? ? 342 ASP A O 1
< ATOM 2612 C CB . ASP A 1 362 ? 7.443 47.910 16.094 1.00 31.59 ? ? ? ? ? ? 342 ASP A CB 1
< ATOM 2613 C CG . ASP A 1 362 ? 5.968 47.597 15.875 1.00 34.48 ? ? ? ? ? ? 342 ASP A CG 1
< ATOM 2614 O OD1 . ASP A 1 362 ? 5.370 48.090 14.894 1.00 34.08 ? ? ? ? ? ? 342 ASP A OD1 1
< ATOM 2615 O OD2 . ASP A 1 362 ? 5.405 46.866 16.711 1.00 37.73 ? ? ? ? ? ? 342 ASP A OD2 1
< ATOM 2616 N N . ASN A 1 363 ? 10.470 47.715 15.630 1.00 31.55 ? ? ? ? ? ? 343 ASN A N 1
< ATOM 2617 C CA . ASN A 1 363 ? 11.829 48.019 16.093 1.00 31.32 ? ? ? ? ? ? 343 ASN A CA 1
< ATOM 2618 C C . ASN A 1 363 ? 12.843 48.146 14.932 1.00 32.19 ? ? ? ? ? ? 343 ASN A C 1
< ATOM 2619 O O . ASN A 1 363 ? 13.724 47.287 14.766 1.00 30.06 ? ? ? ? ? ? 343 ASN A O 1
< ATOM 2620 C CB . ASN A 1 363 ? 12.214 46.899 17.079 1.00 31.70 ? ? ? ? ? ? 343 ASN A CB 1
< ATOM 2621 C CG . ASN A 1 363 ? 13.563 47.101 17.734 1.00 31.80 ? ? ? ? ? ? 343 ASN A CG 1
< ATOM 2622 O OD1 . ASN A 1 363 ? 13.971 48.233 18.027 1.00 30.99 ? ? ? ? ? ? 343 ASN A OD1 1
< ATOM 2623 N ND2 . ASN A 1 363 ? 14.256 45.986 18.002 1.00 28.41 ? ? ? ? ? ? 343 ASN A ND2 1
< ATOM 2624 N N . ILE A 1 364 ? 12.697 49.216 14.148 1.00 30.19 ? ? ? ? ? ? 344 ILE A N 1
< ATOM 2625 C CA . ILE A 1 364 ? 13.552 49.481 12.979 1.00 31.69 ? ? ? ? ? ? 344 ILE A CA 1
< ATOM 2626 C C . ILE A 1 364 ? 14.102 50.894 12.968 1.00 32.42 ? ? ? ? ? ? 344 ILE A C 1
< ATOM 2627 O O . ILE A 1 364 ? 13.546 51.790 13.595 1.00 31.84 ? ? ? ? ? ? 344 ILE A O 1
< ATOM 2628 C CB . ILE A 1 364 ? 12.784 49.308 11.628 1.00 30.90 ? ? ? ? ? ? 344 ILE A CB 1
< ATOM 2629 C CG1 . ILE A 1 364 ? 11.599 50.278 11.563 1.00 34.68 ? ? ? ? ? ? 344 ILE A CG1 1
< ATOM 2630 C CG2 . ILE A 1 364 ? 12.311 47.878 11.473 1.00 31.26 ? ? ? ? ? ? 344 ILE A CG2 1
< ATOM 2631 C CD1 . ILE A 1 364 ? 10.978 50.393 10.173 1.00 33.65 ? ? ? ? ? ? 344 ILE A CD1 1
< ATOM 2632 N N . VAL A 1 365 ? 15.195 51.100 12.242 1.00 30.89 ? ? ? ? ? ? 345 VAL A N 1
< ATOM 2633 C CA . VAL A 1 365 ? 15.768 52.431 12.140 1.00 30.81 ? ? ? ? ? ? 345 VAL A CA 1
< ATOM 2634 C C . VAL A 1 365 ? 14.891 53.233 11.187 1.00 33.36 ? ? ? ? ? ? 345 VAL A C 1
< ATOM 2635 O O . VAL A 1 365 ? 14.526 52.742 10.122 1.00 32.82 ? ? ? ? ? ? 345 VAL A O 1
< ATOM 2636 C CB . VAL A 1 365 ? 17.190 52.402 11.542 1.00 29.82 ? ? ? ? ? ? 345 VAL A CB 1
< ATOM 2637 C CG1 . VAL A 1 365 ? 17.758 53.817 11.489 1.00 31.97 ? ? ? ? ? ? 345 VAL A CG1 1
< ATOM 2638 C CG2 . VAL A 1 365 ? 18.088 51.501 12.371 1.00 28.10 ? ? ? ? ? ? 345 VAL A CG2 1
< ATOM 2639 N N . ARG A 1 366 ? 14.568 54.469 11.565 1.00 35.62 ? ? ? ? ? ? 346 ARG A N 1
< ATOM 2640 C CA . ARG A 1 366 ? 13.759 55.352 10.724 1.00 38.41 ? ? ? ? ? ? 346 ARG A CA 1
< ATOM 2641 C C . ARG A 1 366 ? 14.374 56.754 10.728 1.00 38.70 ? ? ? ? ? ? 346 ARG A C 1
< ATOM 2642 O O . ARG A 1 366 ? 15.108 57.123 11.654 1.00 39.23 ? ? ? ? ? ? 346 ARG A O 1
< ATOM 2643 C CB . ARG A 1 366 ? 12.292 55.415 11.209 1.00 39.28 ? ? ? ? ? ? 346 ARG A CB 1
< ATOM 2644 C CG . ARG A 1 366 ? 11.436 54.198 10.842 1.00 43.07 ? ? ? ? ? ? 346 ARG A CG 1
< ATOM 2645 C CD . ARG A 1 366 ? 11.982 53.489 9.591 1.00 48.65 ? ? ? ? ? ? 346 ARG A CD 1
< ATOM 2646 N NE . ARG A 1 366 ? 11.188 53.647 8.373 1.00 52.21 ? ? ? ? ? ? 346 ARG A NE 1
< ATOM 2647 C CZ . ARG A 1 366 ? 11.640 53.342 7.158 1.00 53.13 ? ? ? ? ? ? 346 ARG A CZ 1
< ATOM 2648 N NH1 . ARG A 1 366 ? 12.880 52.872 7.011 1.00 50.55 ? ? ? ? ? ? 346 ARG A NH1 1
< ATOM 2649 N NH2 . ARG A 1 366 ? 10.858 53.497 6.093 1.00 50.50 ? ? ? ? ? ? 346 ARG A NH2 1
< ATOM 2650 N N . PRO A 1 367 ? 14.063 57.571 9.712 1.00 36.98 ? ? ? ? ? ? 347 PRO A N 1
< ATOM 2651 C CA . PRO A 1 367 ? 13.204 57.383 8.542 1.00 36.03 ? ? ? ? ? ? 347 PRO A CA 1
< ATOM 2652 C C . PRO A 1 367 ? 13.818 56.605 7.387 1.00 35.69 ? ? ? ? ? ? 347 PRO A C 1
< ATOM 2653 O O . PRO A 1 367 ? 13.092 56.132 6.503 1.00 34.38 ? ? ? ? ? ? 347 PRO A O 1
< ATOM 2654 C CB . PRO A 1 367 ? 12.886 58.814 8.139 1.00 37.67 ? ? ? ? ? ? 347 PRO A CB 1
< ATOM 2655 C CG . PRO A 1 367 ? 14.206 59.482 8.362 1.00 38.95 ? ? ? ? ? ? 347 PRO A CG 1
< ATOM 2656 C CD . PRO A 1 367 ? 14.629 58.936 9.720 1.00 39.76 ? ? ? ? ? ? 347 PRO A CD 1
< ATOM 2657 N N . VAL A 1 368 ? 15.147 56.484 7.396 1.00 33.03 ? ? ? ? ? ? 348 VAL A N 1
< ATOM 2658 C CA . VAL A 1 368 ? 15.886 55.796 6.337 1.00 29.79 ? ? ? ? ? ? 348 VAL A CA 1
< ATOM 2659 C C . VAL A 1 368 ? 16.657 54.620 6.937 1.00 26.87 ? ? ? ? ? ? 348 VAL A C 1
< ATOM 2660 O O . VAL A 1 368 ? 17.235 54.730 8.016 1.00 22.99 ? ? ? ? ? ? 348 VAL A O 1
< ATOM 2661 C CB . VAL A 1 368 ? 16.872 56.770 5.644 1.00 31.91 ? ? ? ? ? ? 348 VAL A CB 1
< ATOM 2662 C CG1 . VAL A 1 368 ? 17.720 56.033 4.588 1.00 34.74 ? ? ? ? ? ? 348 VAL A CG1 1
< ATOM 2663 C CG2 . VAL A 1 368 ? 16.080 57.912 4.978 1.00 33.32 ? ? ? ? ? ? 348 VAL A CG2 1
< ATOM 2664 N N . SER A 1 369 ? 16.655 53.500 6.228 1.00 23.80 ? ? ? ? ? ? 349 SER A N 1
< ATOM 2665 C CA . SER A 1 369 ? 17.317 52.301 6.713 1.00 24.23 ? ? ? ? ? ? 349 SER A CA 1
< ATOM 2666 C C . SER A 1 369 ? 18.825 52.335 6.510 1.00 23.63 ? ? ? ? ? ? 349 SER A C 1
< ATOM 2667 O O . SER A 1 369 ? 19.356 51.640 5.638 1.00 20.74 ? ? ? ? ? ? 349 SER A O 1
< ATOM 2668 C CB . SER A 1 369 ? 16.731 51.063 6.028 1.00 25.48 ? ? ? ? ? ? 349 SER A CB 1
< ATOM 2669 O OG . SER A 1 369 ? 15.356 50.890 6.366 1.00 25.36 ? ? ? ? ? ? 349 SER A OG 1
< ATOM 2670 N N . LYS A 1 370 ? 19.513 53.141 7.316 1.00 21.23 ? ? ? ? ? ? 350 LYS A N 1
< ATOM 2671 C CA . LYS A 1 370 ? 20.973 53.211 7.227 1.00 21.29 ? ? ? ? ? ? 350 LYS A CA 1
< ATOM 2672 C C . LYS A 1 370 ? 21.525 53.727 8.542 1.00 22.97 ? ? ? ? ? ? 350 LYS A C 1
< ATOM 2673 O O . LYS A 1 370 ? 20.778 54.295 9.356 1.00 23.51 ? ? ? ? ? ? 350 LYS A O 1
< ATOM 2674 C CB . LYS A 1 370 ? 21.383 54.121 6.074 1.00 21.56 ? ? ? ? ? ? 350 LYS A CB 1
< ATOM 2675 C CG . LYS A 1 370 ? 21.038 55.597 6.273 1.00 23.99 ? ? ? ? ? ? 350 LYS A CG 1
< ATOM 2676 C CD . LYS A 1 370 ? 21.458 56.407 5.074 1.00 27.89 ? ? ? ? ? ? 350 LYS A CD 1
< ATOM 2677 C CE . LYS A 1 370 ? 21.508 57.886 5.397 1.00 34.72 ? ? ? ? ? ? 350 LYS A CE 1
< ATOM 2678 N NZ . LYS A 1 370 ? 22.045 58.654 4.246 1.00 40.60 ? ? ? ? ? ? 350 LYS A NZ 1
< ATOM 2679 N N . ALA A 1 371 ? 22.817 53.510 8.781 1.00 22.15 ? ? ? ? ? ? 351 ALA A N 1
< ATOM 2680 C CA . ALA A 1 371 ? 23.440 53.999 10.013 1.00 20.70 ? ? ? ? ? ? 351 ALA A CA 1
< ATOM 2681 C C . ALA A 1 371 ? 24.933 54.237 9.790 1.00 20.13 ? ? ? ? ? ? 351 ALA A C 1
< ATOM 2682 O O . ALA A 1 371 ? 25.421 54.179 8.657 1.00 21.08 ? ? ? ? ? ? 351 ALA A O 1
< ATOM 2683 C CB . ALA A 1 371 ? 23.241 52.999 11.147 1.00 19.70 ? ? ? ? ? ? 351 ALA A CB 1
< ATOM 2684 N N . GLY A 1 372 ? 25.655 54.496 10.874 1.00 20.42 ? ? ? ? ? ? 352 GLY A N 1
< ATOM 2685 C CA . GLY A 1 372 ? 27.084 54.750 10.760 1.00 19.51 ? ? ? ? ? ? 352 GLY A CA 1
< ATOM 2686 C C . GLY A 1 372 ? 27.918 53.523 10.442 1.00 20.33 ? ? ? ? ? ? 352 GLY A C 1
< ATOM 2687 O O . GLY A 1 372 ? 27.391 52.450 10.110 1.00 19.28 ? ? ? ? ? ? 352 GLY A O 1
< ATOM 2688 N N . HIS A 1 373 ? 29.237 53.672 10.535 1.00 19.71 ? ? ? ? ? ? 353 HIS A N 1
< ATOM 2689 C CA . HIS A 1 373 ? 30.136 52.547 10.252 1.00 18.56 ? ? ? ? ? ? 353 HIS A CA 1
< ATOM 2690 C C . HIS A 1 373 ? 30.014 51.438 11.278 1.00 18.08 ? ? ? ? ? ? 353 HIS A C 1
< ATOM 2691 O O . HIS A 1 373 ? 29.880 51.688 12.481 1.00 19.34 ? ? ? ? ? ? 353 HIS A O 1
< ATOM 2692 C CB . HIS A 1 373 ? 31.587 53.048 10.210 1.00 17.66 ? ? ? ? ? ? 353 HIS A CB 1
< ATOM 2693 C CG . HIS A 1 373 ? 31.847 53.980 9.073 1.00 19.73 ? ? ? ? ? ? 353 HIS A CG 1
< ATOM 2694 N ND1 . HIS A 1 373 ? 32.164 53.537 7.805 1.00 19.72 ? ? ? ? ? ? 353 HIS A ND1 1
< ATOM 2695 C CD2 . HIS A 1 373 ? 31.729 55.324 8.985 1.00 20.29 ? ? ? ? ? ? 353 HIS A CD2 1
< ATOM 2696 C CE1 . HIS A 1 373 ? 32.229 54.570 6.986 1.00 21.14 ? ? ? ? ? ? 353 HIS A CE1 1
< ATOM 2697 N NE2 . HIS A 1 373 ? 31.967 55.668 7.677 1.00 20.56 ? ? ? ? ? ? 353 HIS A NE2 1
< ATOM 2698 N N . ALA A 1 374 ? 30.065 50.198 10.799 1.00 18.01 ? ? ? ? ? ? 354 ALA A N 1
< ATOM 2699 C CA . ALA A 1 374 ? 29.986 49.062 11.702 1.00 20.38 ? ? ? ? ? ? 354 ALA A CA 1
< ATOM 2700 C C . ALA A 1 374 ? 31.273 48.980 12.510 1.00 21.00 ? ? ? ? ? ? 354 ALA A C 1
< ATOM 2701 O O . ALA A 1 374 ? 32.356 49.255 11.990 1.00 21.04 ? ? ? ? ? ? 354 ALA A O 1
< ATOM 2702 C CB . ALA A 1 374 ? 29.799 47.752 10.898 1.00 18.38 ? ? ? ? ? ? 354 ALA A CB 1
< ATOM 2703 N N . THR A 1 375 ? 31.149 48.588 13.774 1.00 19.94 ? ? ? ? ? ? 355 THR A N 1
< ATOM 2704 C CA . THR A 1 375 ? 32.306 48.410 14.631 1.00 20.95 ? ? ? ? ? ? 355 THR A CA 1
< ATOM 2705 C C . THR A 1 375 ? 32.391 46.955 15.112 1.00 19.93 ? ? ? ? ? ? 355 THR A C 1
< ATOM 2706 O O . THR A 1 375 ? 33.377 46.566 15.718 1.00 20.54 ? ? ? ? ? ? 355 THR A O 1
< ATOM 2707 C CB . THR A 1 375 ? 32.295 49.367 15.844 1.00 21.71 ? ? ? ? ? ? 355 THR A CB 1
< ATOM 2708 O OG1 . THR A 1 375 ? 30.980 49.420 16.402 1.00 26.59 ? ? ? ? ? ? 355 THR A OG1 1
< ATOM 2709 C CG2 . THR A 1 375 ? 32.739 50.783 15.410 1.00 23.52 ? ? ? ? ? ? 355 THR A CG2 1
< ATOM 2710 N N . LYS A 1 376 ? 31.357 46.160 14.842 1.00 20.20 ? ? ? ? ? ? 356 LYS A N 1
< ATOM 2711 C CA . LYS A 1 376 ? 31.381 44.738 15.222 1.00 21.78 ? ? ? ? ? ? 356 LYS A CA 1
< ATOM 2712 C C . LYS A 1 376 ? 30.861 43.954 14.019 1.00 20.54 ? ? ? ? ? ? 356 LYS A C 1
< ATOM 2713 O O . LYS A 1 376 ? 29.843 44.320 13.429 1.00 21.85 ? ? ? ? ? ? 356 LYS A O 1
< ATOM 2714 C CB . LYS A 1 376 ? 30.492 44.461 16.448 1.00 22.58 ? ? ? ? ? ? 356 LYS A CB 1
< ATOM 2715 C CG . LYS A 1 376 ? 30.683 45.410 17.648 1.00 24.99 ? ? ? ? ? ? 356 LYS A CG 1
< ATOM 2716 C CD . LYS A 1 376 ? 31.991 45.156 18.394 1.00 28.23 ? ? ? ? ? ? 356 LYS A CD 1
< ATOM 2717 C CE . LYS A 1 376 ? 32.256 46.253 19.442 1.00 29.11 ? ? ? ? ? ? 356 LYS A CE 1
< ATOM 2718 N NZ . LYS A 1 376 ? 33.612 46.150 20.078 1.00 32.90 ? ? ? ? ? ? 356 LYS A NZ 1
< ATOM 2719 N N . VAL A 1 377 ? 31.584 42.895 13.656 1.00 20.57 ? ? ? ? ? ? 357 VAL A N 1
< ATOM 2720 C CA . VAL A 1 377 ? 31.247 42.033 12.531 1.00 20.84 ? ? ? ? ? ? 357 VAL A CA 1
< ATOM 2721 C C . VAL A 1 377 ? 31.177 40.609 13.092 1.00 20.57 ? ? ? ? ? ? 357 VAL A C 1
< ATOM 2722 O O . VAL A 1 377 ? 32.139 40.122 13.680 1.00 23.14 ? ? ? ? ? ? 357 VAL A O 1
< ATOM 2723 C CB . VAL A 1 377 ? 32.342 42.136 11.426 1.00 20.66 ? ? ? ? ? ? 357 VAL A CB 1
< ATOM 2724 C CG1 . VAL A 1 377 ? 32.066 41.160 10.298 1.00 20.96 ? ? ? ? ? ? 357 VAL A CG1 1
< ATOM 2725 C CG2 . VAL A 1 377 ? 32.383 43.561 10.869 1.00 19.09 ? ? ? ? ? ? 357 VAL A CG2 1
< ATOM 2726 N N . ILE A 1 378 ? 30.028 39.959 12.930 1.00 20.03 ? ? ? ? ? ? 358 ILE A N 1
< ATOM 2727 C CA . ILE A 1 378 ? 29.844 38.615 13.469 1.00 20.80 ? ? ? ? ? ? 358 ILE A CA 1
< ATOM 2728 C C . ILE A 1 378 ? 29.558 37.580 12.373 1.00 21.01 ? ? ? ? ? ? 358 ILE A C 1
< ATOM 2729 O O . ILE A 1 378 ? 28.617 37.755 11.591 1.00 20.95 ? ? ? ? ? ? 358 ILE A O 1
< ATOM 2730 C CB . ILE A 1 378 ? 28.676 38.617 14.489 1.00 22.31 ? ? ? ? ? ? 358 ILE A CB 1
< ATOM 2731 C CG1 . ILE A 1 378 ? 28.996 39.623 15.591 1.00 22.65 ? ? ? ? ? ? 358 ILE A CG1 1
< ATOM 2732 C CG2 . ILE A 1 378 ? 28.457 37.200 15.060 1.00 24.63 ? ? ? ? ? ? 358 ILE A CG2 1
< ATOM 2733 C CD1 . ILE A 1 378 ? 27.947 39.801 16.638 1.00 27.87 ? ? ? ? ? ? 358 ILE A CD1 1
< ATOM 2734 N N . PHE A 1 379 ? 30.399 36.534 12.319 1.00 20.63 ? ? ? ? ? ? 359 PHE A N 1
< ATOM 2735 C CA . PHE A 1 379 ? 30.247 35.425 11.367 1.00 20.58 ? ? ? ? ? ? 359 PHE A CA 1
< ATOM 2736 C C . PHE A 1 379 ? 29.675 34.265 12.185 1.00 22.39 ? ? ? ? ? ? 359 PHE A C 1
< ATOM 2737 O O . PHE A 1 379 ? 30.348 33.719 13.049 1.00 23.82 ? ? ? ? ? ? 359 PHE A O 1
< ATOM 2738 C CB . PHE A 1 379 ? 31.603 34.977 10.791 1.00 19.22 ? ? ? ? ? ? 359 PHE A CB 1
< ATOM 2739 C CG . PHE A 1 379 ? 32.232 35.951 9.813 1.00 19.24 ? ? ? ? ? ? 359 PHE A CG 1
< ATOM 2740 C CD1 . PHE A 1 379 ? 31.542 37.088 9.376 1.00 18.79 ? ? ? ? ? ? 359 PHE A CD1 1
< ATOM 2741 C CD2 . PHE A 1 379 ? 33.524 35.713 9.314 1.00 20.76 ? ? ? ? ? ? 359 PHE A CD2 1
< ATOM 2742 C CE1 . PHE A 1 379 ? 32.108 37.964 8.465 1.00 21.12 ? ? ? ? ? ? 359 PHE A CE1 1
< ATOM 2743 C CE2 . PHE A 1 379 ? 34.105 36.586 8.400 1.00 21.35 ? ? ? ? ? ? 359 PHE A CE2 1
< ATOM 2744 C CZ . PHE A 1 379 ? 33.391 37.721 7.973 1.00 21.18 ? ? ? ? ? ? 359 PHE A CZ 1
< ATOM 2745 N N . LEU A 1 380 ? 28.432 33.890 11.928 1.00 21.20 ? ? ? ? ? ? 360 LEU A N 1
< ATOM 2746 C CA . LEU A 1 380 ? 27.825 32.802 12.676 1.00 22.07 ? ? ? ? ? ? 360 LEU A CA 1
< ATOM 2747 C C . LEU A 1 380 ? 28.034 31.482 11.938 1.00 22.46 ? ? ? ? ? ? 360 LEU A C 1
< ATOM 2748 O O . LEU A 1 380 ? 28.151 31.460 10.704 1.00 22.92 ? ? ? ? ? ? 360 LEU A O 1
< ATOM 2749 C CB . LEU A 1 380 ? 26.320 33.060 12.829 1.00 23.47 ? ? ? ? ? ? 360 LEU A CB 1
< ATOM 2750 C CG . LEU A 1 380 ? 25.888 34.373 13.495 1.00 24.88 ? ? ? ? ? ? 360 LEU A CG 1
< ATOM 2751 C CD1 . LEU A 1 380 ? 24.373 34.549 13.349 1.00 26.80 ? ? ? ? ? ? 360 LEU A CD1 1
< ATOM 2752 C CD2 . LEU A 1 380 ? 26.302 34.374 14.965 1.00 24.11 ? ? ? ? ? ? 360 LEU A CD2 1
< ATOM 2753 N N . THR A 1 381 ? 28.072 30.385 12.697 1.00 21.45 ? ? ? ? ? ? 361 THR A N 1
< ATOM 2754 C CA . THR A 1 381 ? 28.221 29.049 12.119 1.00 23.48 ? ? ? ? ? ? 361 THR A CA 1
< ATOM 2755 C C . THR A 1 381 ? 27.610 28.054 13.106 1.00 24.89 ? ? ? ? ? ? 361 THR A C 1
< ATOM 2756 O O . THR A 1 381 ? 27.666 28.266 14.313 1.00 23.78 ? ? ? ? ? ? 361 THR A O 1
< ATOM 2757 C CB . THR A 1 381 ? 29.720 28.683 11.867 1.00 25.09 ? ? ? ? ? ? 361 THR A CB 1
< ATOM 2758 O OG1 . THR A 1 381 ? 29.797 27.433 11.162 1.00 25.58 ? ? ? ? ? ? 361 THR A OG1 1
< ATOM 2759 C CG2 . THR A 1 381 ? 30.492 28.545 13.175 1.00 23.99 ? ? ? ? ? ? 361 THR A CG2 1
< ATOM 2760 N N . ALA A 1 382 ? 26.970 27.011 12.587 1.00 24.21 ? ? ? ? ? ? 362 ALA A N 1
< ATOM 2761 C CA . ALA A 1 382 ? 26.398 25.975 13.430 1.00 23.47 ? ? ? ? ? ? 362 ALA A CA 1
< ATOM 2762 C C . ALA A 1 382 ? 27.339 24.815 13.166 1.00 23.81 ? ? ? ? ? ? 362 ALA A C 1
< ATOM 2763 O O . ALA A 1 382 ? 27.123 24.060 12.225 1.00 25.06 ? ? ? ? ? ? 362 ALA A O 1
< ATOM 2764 C CB . ALA A 1 382 ? 24.983 25.634 12.962 1.00 22.03 ? ? ? ? ? ? 362 ALA A CB 1
< ATOM 2765 N N . ASP A 1 383 ? 28.393 24.692 13.976 1.00 25.45 ? ? ? ? ? ? 363 ASP A N 1
< ATOM 2766 C CA . ASP A 1 383 ? 29.391 23.658 13.749 1.00 25.45 ? ? ? ? ? ? 363 ASP A CA 1
< ATOM 2767 C C . ASP A 1 383 ? 28.961 22.300 14.278 1.00 26.42 ? ? ? ? ? ? 363 ASP A C 1
< ATOM 2768 O O . ASP A 1 383 ? 29.147 21.994 15.445 1.00 24.08 ? ? ? ? ? ? 363 ASP A O 1
< ATOM 2769 C CB . ASP A 1 383 ? 30.745 24.042 14.358 1.00 24.31 ? ? ? ? ? ? 363 ASP A CB 1
< ATOM 2770 C CG . ASP A 1 383 ? 31.806 22.957 14.144 1.00 25.47 ? ? ? ? ? ? 363 ASP A CG 1
< ATOM 2771 O OD1 . ASP A 1 383 ? 31.585 22.080 13.271 1.00 23.90 ? ? ? ? ? ? 363 ASP A OD1 1
< ATOM 2772 O OD2 . ASP A 1 383 ? 32.855 22.984 14.831 1.00 23.39 ? ? ? ? ? ? 363 ASP A OD2 1
< ATOM 2773 N N . ALA A 1 384 ? 28.410 21.484 13.386 1.00 26.46 ? ? ? ? ? ? 364 ALA A N 1
< ATOM 2774 C CA . ALA A 1 384 ? 27.946 20.156 13.770 1.00 27.96 ? ? ? ? ? ? 364 ALA A CA 1
< ATOM 2775 C C . ALA A 1 384 ? 29.111 19.226 14.094 1.00 29.03 ? ? ? ? ? ? 364 ALA A C 1
< ATOM 2776 O O . ALA A 1 384 ? 28.900 18.140 14.638 1.00 28.73 ? ? ? ? ? ? 364 ALA A O 1
< ATOM 2777 C CB . ALA A 1 384 ? 27.067 19.572 12.652 1.00 29.39 ? ? ? ? ? ? 364 ALA A CB 1
< ATOM 2778 N N . PHE A 1 385 ? 30.342 19.640 13.775 1.00 27.63 ? ? ? ? ? ? 365 PHE A N 1
< ATOM 2779 C CA . PHE A 1 385 ? 31.506 18.806 14.088 1.00 29.27 ? ? ? ? ? ? 365 PHE A CA 1
< ATOM 2780 C C . PHE A 1 385 ? 31.929 18.991 15.547 1.00 29.21 ? ? ? ? ? ? 365 PHE A C 1
< ATOM 2781 O O . PHE A 1 385 ? 32.754 18.219 16.069 1.00 29.76 ? ? ? ? ? ? 365 PHE A O 1
< ATOM 2782 C CB . PHE A 1 385 ? 32.706 19.119 13.175 1.00 30.65 ? ? ? ? ? ? 365 PHE A CB 1
< ATOM 2783 C CG . PHE A 1 385 ? 32.492 18.745 11.734 1.00 33.55 ? ? ? ? ? ? 365 PHE A CG 1
< ATOM 2784 C CD1 . PHE A 1 385 ? 31.768 19.576 10.885 1.00 30.87 ? ? ? ? ? ? 365 PHE A CD1 1
< ATOM 2785 C CD2 . PHE A 1 385 ? 32.995 17.552 11.232 1.00 34.80 ? ? ? ? ? ? 365 PHE A CD2 1
< ATOM 2786 C CE1 . PHE A 1 385 ? 31.544 19.223 9.552 1.00 32.75 ? ? ? ? ? ? 365 PHE A CE1 1
< ATOM 2787 C CE2 . PHE A 1 385 ? 32.777 17.188 9.900 1.00 35.85 ? ? ? ? ? ? 365 PHE A CE2 1
< ATOM 2788 C CZ . PHE A 1 385 ? 32.052 18.025 9.060 1.00 35.05 ? ? ? ? ? ? 365 PHE A CZ 1
< ATOM 2789 N N . GLY A 1 386 ? 31.357 20.010 16.196 1.00 26.86 ? ? ? ? ? ? 366 GLY A N 1
< ATOM 2790 C CA . GLY A 1 386 ? 31.660 20.306 17.588 1.00 27.28 ? ? ? ? ? ? 366 GLY A CA 1
< ATOM 2791 C C . GLY A 1 386 ? 33.123 20.648 17.822 1.00 26.86 ? ? ? ? ? ? 366 GLY A C 1
< ATOM 2792 O O . GLY A 1 386 ? 33.686 20.320 18.863 1.00 28.06 ? ? ? ? ? ? 366 GLY A O 1
< ATOM 2793 N N . VAL A 1 387 ? 33.720 21.352 16.865 1.00 24.49 ? ? ? ? ? ? 367 VAL A N 1
< ATOM 2794 C CA . VAL A 1 387 ? 35.129 21.723 16.916 1.00 23.55 ? ? ? ? ? ? 367 VAL A CA 1
< ATOM 2795 C C . VAL A 1 387 ? 35.431 23.189 17.198 1.00 25.88 ? ? ? ? ? ? 367 VAL A C 1
< ATOM 2796 O O . VAL A 1 387 ? 36.360 23.511 17.953 1.00 23.85 ? ? ? ? ? ? 367 VAL A O 1
< ATOM 2797 C CB . VAL A 1 387 ? 35.792 21.343 15.577 1.00 24.38 ? ? ? ? ? ? 367 VAL A CB 1
< ATOM 2798 C CG1 . VAL A 1 387 ? 37.152 21.998 15.432 1.00 24.45 ? ? ? ? ? ? 367 VAL A CG1 1
< ATOM 2799 C CG2 . VAL A 1 387 ? 35.906 19.811 15.493 1.00 24.03 ? ? ? ? ? ? 367 VAL A CG2 1
< ATOM 2800 N N . LEU A 1 388 ? 34.662 24.082 16.585 1.00 24.95 ? ? ? ? ? ? 368 LEU A N 1
< ATOM 2801 C CA . LEU A 1 388 ? 34.923 25.508 16.754 1.00 24.72 ? ? ? ? ? ? 368 LEU A CA 1
< ATOM 2802 C C . LEU A 1 388 ? 34.486 26.081 18.108 1.00 25.02 ? ? ? ? ? ? 368 LEU A C 1
< ATOM 2803 O O . LEU A 1 388 ? 33.500 25.641 18.713 1.00 24.57 ? ? ? ? ? ? 368 LEU A O 1
< ATOM 2804 C CB . LEU A 1 388 ? 34.284 26.284 15.590 1.00 23.94 ? ? ? ? ? ? 368 LEU A CB 1
< ATOM 2805 C CG . LEU A 1 388 ? 34.766 25.901 14.178 1.00 25.46 ? ? ? ? ? ? 368 LEU A CG 1
< ATOM 2806 C CD1 . LEU A 1 388 ? 33.928 26.611 13.104 1.00 22.75 ? ? ? ? ? ? 368 LEU A CD1 1
< ATOM 2807 C CD2 . LEU A 1 388 ? 36.241 26.261 14.032 1.00 26.17 ? ? ? ? ? ? 368 LEU A CD2 1
< ATOM 2808 N N . PRO A 1 389 ? 35.245 27.069 18.618 1.00 26.11 ? ? ? ? ? ? 369 PRO A N 1
< ATOM 2809 C CA . PRO A 1 389 ? 34.931 27.699 19.904 1.00 25.41 ? ? ? ? ? ? 369 PRO A CA 1
< ATOM 2810 C C . PRO A 1 389 ? 33.613 28.450 19.826 1.00 26.43 ? ? ? ? ? ? 369 PRO A C 1
< ATOM 2811 O O . PRO A 1 389 ? 33.214 28.913 18.749 1.00 27.35 ? ? ? ? ? ? 369 PRO A O 1
< ATOM 2812 C CB . PRO A 1 389 ? 36.100 28.686 20.119 1.00 25.41 ? ? ? ? ? ? 369 PRO A CB 1
< ATOM 2813 C CG . PRO A 1 389 ? 37.203 28.154 19.265 1.00 26.91 ? ? ? ? ? ? 369 PRO A CG 1
< ATOM 2814 C CD . PRO A 1 389 ? 36.478 27.626 18.038 1.00 23.61 ? ? ? ? ? ? 369 PRO A CD 1
< ATOM 2815 N N . PRO A 1 390 ? 32.898 28.560 20.955 1.00 27.57 ? ? ? ? ? ? 370 PRO A N 1
< ATOM 2816 C CA . PRO A 1 390 ? 31.638 29.310 20.879 1.00 26.29 ? ? ? ? ? ? 370 PRO A CA 1
< ATOM 2817 C C . PRO A 1 390 ? 31.954 30.718 20.306 1.00 24.80 ? ? ? ? ? ? 370 PRO A C 1
< ATOM 2818 O O . PRO A 1 390 ? 31.136 31.325 19.604 1.00 25.34 ? ? ? ? ? ? 370 PRO A O 1
< ATOM 2819 C CB . PRO A 1 390 ? 31.187 29.337 22.334 1.00 27.60 ? ? ? ? ? ? 370 PRO A CB 1
< ATOM 2820 C CG . PRO A 1 390 ? 31.584 27.912 22.800 1.00 26.49 ? ? ? ? ? ? 370 PRO A CG 1
< ATOM 2821 C CD . PRO A 1 390 ? 32.981 27.760 22.199 1.00 27.04 ? ? ? ? ? ? 370 PRO A CD 1
< ATOM 2822 N N . VAL A 1 391 ? 33.142 31.232 20.611 1.00 23.96 ? ? ? ? ? ? 371 VAL A N 1
< ATOM 2823 C CA . VAL A 1 391 ? 33.539 32.532 20.060 1.00 24.59 ? ? ? ? ? ? 371 VAL A CA 1
< ATOM 2824 C C . VAL A 1 391 ? 35.043 32.707 19.932 1.00 24.80 ? ? ? ? ? ? 371 VAL A C 1
< ATOM 2825 O O . VAL A 1 391 ? 35.810 32.365 20.834 1.00 25.18 ? ? ? ? ? ? 371 VAL A O 1
< ATOM 2826 C CB . VAL A 1 391 ? 32.956 33.739 20.861 1.00 25.80 ? ? ? ? ? ? 371 VAL A CB 1
< ATOM 2827 C CG1 . VAL A 1 391 ? 33.549 33.808 22.269 1.00 25.92 ? ? ? ? ? ? 371 VAL A CG1 1
< ATOM 2828 C CG2 . VAL A 1 391 ? 33.244 35.052 20.088 1.00 24.47 ? ? ? ? ? ? 371 VAL A CG2 1
< ATOM 2829 N N . SER A 1 392 ? 35.450 33.230 18.781 1.00 24.94 ? ? ? ? ? ? 372 SER A N 1
< ATOM 2830 C CA . SER A 1 392 ? 36.850 33.514 18.492 1.00 23.19 ? ? ? ? ? ? 372 SER A CA 1
< ATOM 2831 C C . SER A 1 392 ? 36.963 34.906 17.893 1.00 24.76 ? ? ? ? ? ? 372 SER A C 1
< ATOM 2832 O O . SER A 1 392 ? 36.115 35.305 17.107 1.00 22.88 ? ? ? ? ? ? 372 SER A O 1
< ATOM 2833 C CB . SER A 1 392 ? 37.410 32.541 17.459 1.00 23.36 ? ? ? ? ? ? 372 SER A CB 1
< ATOM 2834 O OG . SER A 1 392 ? 37.287 31.201 17.895 1.00 25.41 ? ? ? ? ? ? 372 SER A OG 1
< ATOM 2835 N N . LYS A 1 393 ? 38.018 35.631 18.257 1.00 22.92 ? ? ? ? ? ? 373 LYS A N 1
< ATOM 2836 C CA . LYS A 1 393 ? 38.257 36.948 17.667 1.00 25.61 ? ? ? ? ? ? 373 LYS A CA 1
< ATOM 2837 C C . LYS A 1 393 ? 39.204 36.723 16.479 1.00 25.29 ? ? ? ? ? ? 373 LYS A C 1
< ATOM 2838 O O . LYS A 1 393 ? 40.329 36.248 16.650 1.00 26.93 ? ? ? ? ? ? 373 LYS A O 1
< ATOM 2839 C CB . LYS A 1 393 ? 38.921 37.885 18.680 1.00 25.05 ? ? ? ? ? ? 373 LYS A CB 1
< ATOM 2840 C CG . LYS A 1 393 ? 39.187 39.266 18.128 1.00 30.42 ? ? ? ? ? ? 373 LYS A CG 1
< ATOM 2841 C CD . LYS A 1 393 ? 39.936 40.146 19.136 1.00 32.99 ? ? ? ? ? ? 373 LYS A CD 1
< ATOM 2842 C CE . LYS A 1 393 ? 40.189 41.540 18.550 1.00 35.91 ? ? ? ? ? ? 373 LYS A CE 1
< ATOM 2843 N NZ . LYS A 1 393 ? 41.068 42.392 19.408 1.00 38.71 ? ? ? ? ? ? 373 LYS A NZ 1
< ATOM 2844 N N . LEU A 1 394 ? 38.770 37.094 15.280 1.00 22.00 ? ? ? ? ? ? 374 LEU A N 1
< ATOM 2845 C CA . LEU A 1 394 ? 39.573 36.880 14.075 1.00 22.17 ? ? ? ? ? ? 374 LEU A CA 1
< ATOM 2846 C C . LEU A 1 394 ? 40.588 37.981 13.741 1.00 23.52 ? ? ? ? ? ? 374 LEU A C 1
< ATOM 2847 O O . LEU A 1 394 ? 40.375 39.155 14.047 1.00 22.79 ? ? ? ? ? ? 374 LEU A O 1
< ATOM 2848 C CB . LEU A 1 394 ? 38.633 36.723 12.854 1.00 19.77 ? ? ? ? ? ? 374 LEU A CB 1
< ATOM 2849 C CG . LEU A 1 394 ? 37.534 35.649 12.941 1.00 20.51 ? ? ? ? ? ? 374 LEU A CG 1
< ATOM 2850 C CD1 . LEU A 1 394 ? 36.732 35.638 11.649 1.00 22.79 ? ? ? ? ? ? 374 LEU A CD1 1
< ATOM 2851 C CD2 . LEU A 1 394 ? 38.155 34.282 13.183 1.00 21.87 ? ? ? ? ? ? 374 LEU A CD2 1
< ATOM 2852 N N . THR A 1 395 ? 41.680 37.585 13.097 1.00 22.36 ? ? ? ? ? ? 375 THR A N 1
< ATOM 2853 C CA . THR A 1 395 ? 42.673 38.535 12.630 1.00 22.86 ? ? ? ? ? ? 375 THR A CA 1
< ATOM 2854 C C . THR A 1 395 ? 42.080 39.007 11.299 1.00 21.80 ? ? ? ? ? ? 375 THR A C 1
< ATOM 2855 O O . THR A 1 395 ? 41.132 38.401 10.783 1.00 22.29 ? ? ? ? ? ? 375 THR A O 1
< ATOM 2856 C CB . THR A 1 395 ? 44.018 37.857 12.325 1.00 22.91 ? ? ? ? ? ? 375 THR A CB 1
< ATOM 2857 O OG1 . THR A 1 395 ? 43.837 36.899 11.273 1.00 22.21 ? ? ? ? ? ? 375 THR A OG1 1
< ATOM 2858 C CG2 . THR A 1 395 ? 44.566 37.152 13.561 1.00 24.51 ? ? ? ? ? ? 375 THR A CG2 1
< ATOM 2859 N N . PRO A 1 396 ? 42.616 40.088 10.719 1.00 22.79 ? ? ? ? ? ? 376 PRO A N 1
< ATOM 2860 C CA . PRO A 1 396 ? 42.074 40.557 9.439 1.00 23.87 ? ? ? ? ? ? 376 PRO A CA 1
< ATOM 2861 C C . PRO A 1 396 ? 42.197 39.469 8.364 1.00 23.70 ? ? ? ? ? ? 376 PRO A C 1
< ATOM 2862 O O . PRO A 1 396 ? 41.285 39.270 7.561 1.00 22.01 ? ? ? ? ? ? 376 PRO A O 1
< ATOM 2863 C CB . PRO A 1 396 ? 42.953 41.772 9.111 1.00 27.31 ? ? ? ? ? ? 376 PRO A CB 1
< ATOM 2864 C CG . PRO A 1 396 ? 43.317 42.293 10.454 1.00 27.67 ? ? ? ? ? ? 376 PRO A CG 1
< ATOM 2865 C CD . PRO A 1 396 ? 43.619 41.031 11.246 1.00 24.69 ? ? ? ? ? ? 376 PRO A CD 1
< ATOM 2866 N N . GLU A 1 397 ? 43.328 38.755 8.353 1.00 22.07 ? ? ? ? ? ? 377 GLU A N 1
< ATOM 2867 C CA . GLU A 1 397 ? 43.505 37.710 7.354 1.00 23.39 ? ? ? ? ? ? 377 GLU A CA 1
< ATOM 2868 C C . GLU A 1 397 ? 42.502 36.579 7.575 1.00 21.72 ? ? ? ? ? ? 377 GLU A C 1
< ATOM 2869 O O . GLU A 1 397 ? 41.930 36.053 6.624 1.00 21.82 ? ? ? ? ? ? 377 GLU A O 1
< ATOM 2870 C CB . GLU A 1 397 ? 44.931 37.148 7.378 1.00 24.54 ? ? ? ? ? ? 377 GLU A CB 1
< ATOM 2871 C CG . GLU A 1 397 ? 46.022 38.160 7.031 1.00 31.83 ? ? ? ? ? ? 377 GLU A CG 1
< ATOM 2872 C CD . GLU A 1 397 ? 46.344 39.167 8.157 1.00 36.09 ? ? ? ? ? ? 377 GLU A CD 1
< ATOM 2873 O OE1 . GLU A 1 397 ? 45.875 39.015 9.316 1.00 31.73 ? ? ? ? ? ? 377 GLU A OE1 1
< ATOM 2874 O OE2 . GLU A 1 397 ? 47.102 40.124 7.864 1.00 38.29 ? ? ? ? ? ? 377 GLU A OE2 1
< ATOM 2875 N N . GLN A 1 398 ? 42.290 36.202 8.826 1.00 22.32 ? ? ? ? ? ? 378 GLN A N 1
< ATOM 2876 C CA . GLN A 1 398 ? 41.323 35.144 9.123 1.00 21.87 ? ? ? ? ? ? 378 GLN A CA 1
< ATOM 2877 C C . GLN A 1 398 ? 39.923 35.645 8.758 1.00 22.23 ? ? ? ? ? ? 378 GLN A C 1
< ATOM 2878 O O . GLN A 1 398 ? 39.048 34.876 8.352 1.00 22.02 ? ? ? ? ? ? 378 GLN A O 1
< ATOM 2879 C CB . GLN A 1 398 ? 41.377 34.799 10.601 1.00 23.66 ? ? ? ? ? ? 378 GLN A CB 1
< ATOM 2880 C CG . GLN A 1 398 ? 42.627 34.039 10.976 1.00 22.89 ? ? ? ? ? ? 378 GLN A CG 1
< ATOM 2881 C CD . GLN A 1 398 ? 42.677 33.736 12.454 1.00 24.33 ? ? ? ? ? ? 378 GLN A CD 1
< ATOM 2882 O OE1 . GLN A 1 398 ? 42.151 34.497 13.268 1.00 24.04 ? ? ? ? ? ? 378 GLN A OE1 1
< ATOM 2883 N NE2 . GLN A 1 398 ? 43.336 32.633 12.820 1.00 27.50 ? ? ? ? ? ? 378 GLN A NE2 1
< ATOM 2884 N N . THR A 1 399 ? 39.698 36.943 8.912 1.00 20.15 ? ? ? ? ? ? 379 THR A N 1
< ATOM 2885 C CA . THR A 1 399 ? 38.381 37.466 8.549 1.00 20.30 ? ? ? ? ? ? 379 THR A CA 1
< ATOM 2886 C C . THR A 1 399 ? 38.166 37.189 7.061 1.00 19.19 ? ? ? ? ? ? 379 THR A C 1
< ATOM 2887 O O . THR A 1 399 ? 37.113 36.714 6.660 1.00 19.58 ? ? ? ? ? ? 379 THR A O 1
< ATOM 2888 C CB . THR A 1 399 ? 38.259 38.980 8.848 1.00 21.95 ? ? ? ? ? ? 379 THR A CB 1
< ATOM 2889 O OG1 . THR A 1 399 ? 38.442 39.195 10.251 1.00 22.76 ? ? ? ? ? ? 379 THR A OG1 1
< ATOM 2890 C CG2 . THR A 1 399 ? 36.858 39.489 8.479 1.00 22.76 ? ? ? ? ? ? 379 THR A CG2 1
< ATOM 2891 N N . GLU A 1 400 ? 39.175 37.425 6.227 1.00 19.49 ? ? ? ? ? ? 380 GLU A N 1
< ATOM 2892 C CA . GLU A 1 400 ? 38.964 37.152 4.816 1.00 18.88 ? ? ? ? ? ? 380 GLU A CA 1
< ATOM 2893 C C . GLU A 1 400 ? 38.840 35.648 4.571 1.00 20.42 ? ? ? ? ? ? 380 GLU A C 1
< ATOM 2894 O O . GLU A 1 400 ? 38.053 35.212 3.751 1.00 19.01 ? ? ? ? ? ? 380 GLU A O 1
< ATOM 2895 C CB . GLU A 1 400 ? 40.115 37.691 3.973 1.00 21.96 ? ? ? ? ? ? 380 GLU A CB 1
< ATOM 2896 C CG . GLU A 1 400 ? 40.183 39.210 3.954 1.00 24.58 ? ? ? ? ? ? 380 GLU A CG 1
< ATOM 2897 C CD . GLU A 1 400 ? 40.912 39.702 2.735 1.00 29.26 ? ? ? ? ? ? 380 GLU A CD 1
< ATOM 2898 O OE1 . GLU A 1 400 ? 42.144 39.615 2.725 1.00 35.03 ? ? ? ? ? ? 380 GLU A OE1 1
< ATOM 2899 O OE2 . GLU A 1 400 ? 40.253 40.152 1.776 1.00 33.42 ? ? ? ? ? ? 380 GLU A OE2 1
< ATOM 2900 N N . TYR A 1 401 ? 39.636 34.861 5.281 1.00 20.06 ? ? ? ? ? ? 381 TYR A N 1
< ATOM 2901 C CA . TYR A 1 401 ? 39.600 33.409 5.070 1.00 20.19 ? ? ? ? ? ? 381 TYR A CA 1
< ATOM 2902 C C . TYR A 1 401 ? 38.219 32.812 5.392 1.00 20.89 ? ? ? ? ? ? 381 TYR A C 1
< ATOM 2903 O O . TYR A 1 401 ? 37.641 32.047 4.593 1.00 20.53 ? ? ? ? ? ? 381 TYR A O 1
< ATOM 2904 C CB . TYR A 1 401 ? 40.675 32.730 5.928 1.00 20.22 ? ? ? ? ? ? 381 TYR A CB 1
< ATOM 2905 C CG . TYR A 1 401 ? 40.717 31.234 5.685 1.00 20.51 ? ? ? ? ? ? 381 TYR A CG 1
< ATOM 2906 C CD1 . TYR A 1 401 ? 39.881 30.368 6.391 1.00 22.57 ? ? ? ? ? ? 381 TYR A CD1 1
< ATOM 2907 C CD2 . TYR A 1 401 ? 41.514 30.709 4.677 1.00 20.00 ? ? ? ? ? ? 381 TYR A CD2 1
< ATOM 2908 C CE1 . TYR A 1 401 ? 39.834 28.997 6.087 1.00 21.03 ? ? ? ? ? ? 381 TYR A CE1 1
< ATOM 2909 C CE2 . TYR A 1 401 ? 41.479 29.358 4.363 1.00 19.47 ? ? ? ? ? ? 381 TYR A CE2 1
< ATOM 2910 C CZ . TYR A 1 401 ? 40.635 28.508 5.070 1.00 23.91 ? ? ? ? ? ? 381 TYR A CZ 1
< ATOM 2911 O OH . TYR A 1 401 ? 40.588 27.176 4.726 1.00 23.86 ? ? ? ? ? ? 381 TYR A OH 1
< ATOM 2912 N N . TYR A 1 402 ? 37.672 33.169 6.546 1.00 18.75 ? ? ? ? ? ? 382 TYR A N 1
< ATOM 2913 C CA . TYR A 1 402 ? 36.379 32.625 6.935 1.00 20.79 ? ? ? ? ? ? 382 TYR A CA 1
< ATOM 2914 C C . TYR A 1 402 ? 35.204 33.246 6.176 1.00 19.84 ? ? ? ? ? ? 382 TYR A C 1
< ATOM 2915 O O . TYR A 1 402 ? 34.111 32.670 6.125 1.00 21.31 ? ? ? ? ? ? 382 TYR A O 1
< ATOM 2916 C CB . TYR A 1 402 ? 36.208 32.727 8.456 1.00 17.89 ? ? ? ? ? ? 382 TYR A CB 1
< ATOM 2917 C CG . TYR A 1 402 ? 37.104 31.713 9.152 1.00 22.51 ? ? ? ? ? ? 382 TYR A CG 1
< ATOM 2918 C CD1 . TYR A 1 402 ? 36.771 30.347 9.164 1.00 22.78 ? ? ? ? ? ? 382 TYR A CD1 1
< ATOM 2919 C CD2 . TYR A 1 402 ? 38.343 32.095 9.672 1.00 21.36 ? ? ? ? ? ? 382 TYR A CD2 1
< ATOM 2920 C CE1 . TYR A 1 402 ? 37.664 29.375 9.666 1.00 22.38 ? ? ? ? ? ? 382 TYR A CE1 1
< ATOM 2921 C CE2 . TYR A 1 402 ? 39.239 31.133 10.177 1.00 21.60 ? ? ? ? ? ? 382 TYR A CE2 1
< ATOM 2922 C CZ . TYR A 1 402 ? 38.898 29.786 10.168 1.00 23.86 ? ? ? ? ? ? 382 TYR A CZ 1
< ATOM 2923 O OH . TYR A 1 402 ? 39.814 28.867 10.656 1.00 21.54 ? ? ? ? ? ? 382 TYR A OH 1
< ATOM 2924 N N . PHE A 1 403 ? 35.432 34.420 5.590 1.00 20.07 ? ? ? ? ? ? 383 PHE A N 1
< ATOM 2925 C CA . PHE A 1 403 ? 34.397 35.078 4.789 1.00 18.86 ? ? ? ? ? ? 383 PHE A CA 1
< ATOM 2926 C C . PHE A 1 403 ? 34.302 34.290 3.477 1.00 20.56 ? ? ? ? ? ? 383 PHE A C 1
< ATOM 2927 O O . PHE A 1 403 ? 33.198 33.983 2.989 1.00 20.99 ? ? ? ? ? ? 383 PHE A O 1
< ATOM 2928 C CB . PHE A 1 403 ? 34.793 36.534 4.529 1.00 19.77 ? ? ? ? ? ? 383 PHE A CB 1
< ATOM 2929 C CG . PHE A 1 403 ? 33.690 37.383 3.942 1.00 20.30 ? ? ? ? ? ? 383 PHE A CG 1
< ATOM 2930 C CD1 . PHE A 1 403 ? 32.468 37.502 4.585 1.00 23.45 ? ? ? ? ? ? 383 PHE A CD1 1
< ATOM 2931 C CD2 . PHE A 1 403 ? 33.894 38.078 2.755 1.00 20.86 ? ? ? ? ? ? 383 PHE A CD2 1
< ATOM 2932 C CE1 . PHE A 1 403 ? 31.445 38.315 4.042 1.00 26.25 ? ? ? ? ? ? 383 PHE A CE1 1
< ATOM 2933 C CE2 . PHE A 1 403 ? 32.879 38.896 2.206 1.00 22.35 ? ? ? ? ? ? 383 PHE A CE2 1
< ATOM 2934 C CZ . PHE A 1 403 ? 31.665 39.007 2.850 1.00 22.98 ? ? ? ? ? ? 383 PHE A CZ 1
< ATOM 2935 N N . LEU A 1 404 ? 35.453 33.951 2.898 1.00 18.46 ? ? ? ? ? ? 384 LEU A N 1
< ATOM 2936 C CA . LEU A 1 404 ? 35.440 33.165 1.654 1.00 19.68 ? ? ? ? ? ? 384 LEU A CA 1
< ATOM 2937 C C . LEU A 1 404 ? 34.937 31.743 1.916 1.00 19.26 ? ? ? ? ? ? 384 LEU A C 1
< ATOM 2938 O O . LEU A 1 404 ? 34.314 31.136 1.052 1.00 19.60 ? ? ? ? ? ? 384 LEU A O 1
< ATOM 2939 C CB . LEU A 1 404 ? 36.839 33.094 1.007 1.00 17.99 ? ? ? ? ? ? 384 LEU A CB 1
< ATOM 2940 C CG . LEU A 1 404 ? 37.069 34.103 -0.123 1.00 21.72 ? ? ? ? ? ? 384 LEU A CG 1
< ATOM 2941 C CD1 . LEU A 1 404 ? 36.888 35.517 0.436 1.00 20.57 ? ? ? ? ? ? 384 LEU A CD1 1
< ATOM 2942 C CD2 . LEU A 1 404 ? 38.471 33.935 -0.730 1.00 23.16 ? ? ? ? ? ? 384 LEU A CD2 1
< ATOM 2943 N N . SER A 1 405 ? 35.183 31.223 3.112 1.00 20.33 ? ? ? ? ? ? 385 SER A N 1
< ATOM 2944 C CA . SER A 1 405 ? 34.739 29.866 3.444 1.00 21.62 ? ? ? ? ? ? 385 SER A CA 1
< ATOM 2945 C C . SER A 1 405 ? 33.205 29.796 3.610 1.00 21.76 ? ? ? ? ? ? 385 SER A C 1
< ATOM 2946 O O . SER A 1 405 ? 32.571 28.893 3.063 1.00 22.02 ? ? ? ? ? ? 385 SER A O 1
< ATOM 2947 C CB . SER A 1 405 ? 35.454 29.374 4.708 1.00 20.13 ? ? ? ? ? ? 385 SER A CB 1
< ATOM 2948 O OG . SER A 1 405 ? 36.864 29.262 4.456 1.00 20.82 ? ? ? ? ? ? 385 SER A OG 1
< ATOM 2949 N N . GLY A 1 406 ? 32.614 30.758 4.321 1.00 21.85 ? ? ? ? ? ? 386 GLY A N 1
< ATOM 2950 C CA . GLY A 1 406 ? 31.163 30.756 4.508 1.00 21.83 ? ? ? ? ? ? 386 GLY A CA 1
< ATOM 2951 C C . GLY A 1 406 ? 30.653 29.376 4.944 1.00 22.62 ? ? ? ? ? ? 386 GLY A C 1
< ATOM 2952 O O . GLY A 1 406 ? 29.750 28.807 4.338 1.00 23.47 ? ? ? ? ? ? 386 GLY A O 1
< ATOM 2953 N N . PHE A 1 407 ? 31.224 28.874 6.032 1.00 22.81 ? ? ? ? ? ? 387 PHE A N 1
< ATOM 2954 C CA . PHE A 1 407 ? 30.921 27.544 6.562 1.00 22.12 ? ? ? ? ? ? 387 PHE A CA 1
< ATOM 2955 C C . PHE A 1 407 ? 29.820 27.368 7.610 1.00 22.13 ? ? ? ? ? ? 387 PHE A C 1
< ATOM 2956 O O . PHE A 1 407 ? 29.600 28.227 8.467 1.00 21.33 ? ? ? ? ? ? 387 PHE A O 1
< ATOM 2957 C CB . PHE A 1 407 ? 32.215 26.974 7.154 1.00 21.92 ? ? ? ? ? ? 387 PHE A CB 1
< ATOM 2958 C CG . PHE A 1 407 ? 32.009 25.772 8.043 1.00 24.04 ? ? ? ? ? ? 387 PHE A CG 1
< ATOM 2959 C CD1 . PHE A 1 407 ? 31.890 24.498 7.497 1.00 22.28 ? ? ? ? ? ? 387 PHE A CD1 1
< ATOM 2960 C CD2 . PHE A 1 407 ? 31.919 25.926 9.432 1.00 21.92 ? ? ? ? ? ? 387 PHE A CD2 1
< ATOM 2961 C CE1 . PHE A 1 407 ? 31.685 23.379 8.328 1.00 21.45 ? ? ? ? ? ? 387 PHE A CE1 1
< ATOM 2962 C CE2 . PHE A 1 407 ? 31.715 24.829 10.261 1.00 24.76 ? ? ? ? ? ? 387 PHE A CE2 1
< ATOM 2963 C CZ . PHE A 1 407 ? 31.599 23.550 9.709 1.00 21.90 ? ? ? ? ? ? 387 PHE A CZ 1
< ATOM 2964 N N . THR A 1 408 ? 29.133 26.228 7.518 1.00 22.84 ? ? ? ? ? ? 388 THR A N 1
< ATOM 2965 C CA . THR A 1 408 ? 28.163 25.797 8.523 1.00 21.09 ? ? ? ? ? ? 388 THR A CA 1
< ATOM 2966 C C . THR A 1 408 ? 27.984 24.298 8.295 1.00 23.59 ? ? ? ? ? ? 388 THR A C 1
< ATOM 2967 O O . THR A 1 408 ? 28.448 23.755 7.285 1.00 23.86 ? ? ? ? ? ? 388 THR A O 1
< ATOM 2968 C CB . THR A 1 408 ? 26.790 26.533 8.478 1.00 23.95 ? ? ? ? ? ? 388 THR A CB 1
< ATOM 2969 O OG1 . THR A 1 408 ? 26.108 26.316 9.729 1.00 21.47 ? ? ? ? ? ? 388 THR A OG1 1
< ATOM 2970 C CG2 . THR A 1 408 ? 25.904 26.023 7.346 1.00 24.45 ? ? ? ? ? ? 388 THR A CG2 1
< ATOM 2971 N N . ALA A 1 409 ? 27.346 23.627 9.242 1.00 23.90 ? ? ? ? ? ? 389 ALA A N 1
< ATOM 2972 C CA . ALA A 1 409 ? 27.135 22.195 9.102 1.00 25.88 ? ? ? ? ? ? 389 ALA A CA 1
< ATOM 2973 C C . ALA A 1 409 ? 25.831 21.781 9.780 1.00 28.53 ? ? ? ? ? ? 389 ALA A C 1
< ATOM 2974 O O . ALA A 1 409 ? 25.197 22.567 10.494 1.00 29.75 ? ? ? ? ? ? 389 ALA A O 1
< ATOM 2975 C CB . ALA A 1 409 ? 28.316 21.435 9.713 1.00 24.49 ? ? ? ? ? ? 389 ALA A CB 1
< ATOM 2976 N N . LYS A 1 410 ? 25.413 20.552 9.509 1.00 31.45 ? ? ? ? ? ? 390 LYS A N 1
< ATOM 2977 C CA . LYS A 1 410 ? 24.209 19.993 10.102 1.00 33.43 ? ? ? ? ? ? 390 LYS A CA 1
< ATOM 2978 C C . LYS A 1 410 ? 24.531 18.513 10.308 1.00 34.89 ? ? ? ? ? ? 390 LYS A C 1
< ATOM 2979 O O . LYS A 1 410 ? 25.519 18.002 9.764 1.00 32.63 ? ? ? ? ? ? 390 LYS A O 1
< ATOM 2980 C CB . LYS A 1 410 ? 23.010 20.171 9.169 1.00 36.48 ? ? ? ? ? ? 390 LYS A CB 1
< ATOM 2981 C CG . LYS A 1 410 ? 23.085 19.385 7.873 1.00 39.56 ? ? ? ? ? ? 390 LYS A CG 1
< ATOM 2982 C CD . LYS A 1 410 ? 21.777 19.543 7.083 1.00 46.10 ? ? ? ? ? ? 390 LYS A CD 1
< ATOM 2983 C CE . LYS A 1 410 ? 21.851 18.857 5.729 1.00 49.22 ? ? ? ? ? ? 390 LYS A CE 1
< ATOM 2984 N NZ . LYS A 1 410 ? 22.976 19.402 4.895 1.00 52.38 ? ? ? ? ? ? 390 LYS A NZ 1
< ATOM 2985 N N . LEU A 1 411 ? 23.721 17.830 11.101 1.00 36.53 ? ? ? ? ? ? 391 LEU A N 1
< ATOM 2986 C CA . LEU A 1 411 ? 23.967 16.422 11.373 1.00 41.29 ? ? ? ? ? ? 391 LEU A CA 1
< ATOM 2987 C C . LEU A 1 411 ? 23.396 15.477 10.319 1.00 41.52 ? ? ? ? ? ? 391 LEU A C 1
< ATOM 2988 O O . LEU A 1 411 ? 22.312 15.715 9.797 1.00 45.44 ? ? ? ? ? ? 391 LEU A O 1
< ATOM 2989 C CB . LEU A 1 411 ? 23.425 16.087 12.759 1.00 42.16 ? ? ? ? ? ? 391 LEU A CB 1
< ATOM 2990 C CG . LEU A 1 411 ? 24.279 16.730 13.852 1.00 43.25 ? ? ? ? ? ? 391 LEU A CG 1
< ATOM 2991 C CD1 . LEU A 1 411 ? 23.616 16.606 15.208 1.00 44.80 ? ? ? ? ? ? 391 LEU A CD1 1
< ATOM 2992 C CD2 . LEU A 1 411 ? 25.654 16.066 13.833 1.00 42.36 ? ? ? ? ? ? 391 LEU A CD2 1
< ATOM 2993 N N . GLU A 1 420 ? 25.812 11.841 10.984 1.00 50.25 ? ? ? ? ? ? 400 GLU A N 1
< ATOM 2994 C CA . GLU A 1 420 ? 27.137 12.291 10.555 1.00 50.98 ? ? ? ? ? ? 400 GLU A CA 1
< ATOM 2995 C C . GLU A 1 420 ? 27.114 13.775 10.156 1.00 49.94 ? ? ? ? ? ? 400 GLU A C 1
< ATOM 2996 O O . GLU A 1 420 ? 26.197 14.227 9.458 1.00 49.94 ? ? ? ? ? ? 400 GLU A O 1
< ATOM 2997 C CB . GLU A 1 420 ? 27.620 11.447 9.369 1.00 53.28 ? ? ? ? ? ? 400 GLU A CB 1
< ATOM 2998 C CG . GLU A 1 420 ? 28.982 11.863 8.811 1.00 56.67 ? ? ? ? ? ? 400 GLU A CG 1
< ATOM 2999 C CD . GLU A 1 420 ? 29.405 11.015 7.626 1.00 58.72 ? ? ? ? ? ? 400 GLU A CD 1
< ATOM 3000 O OE1 . GLU A 1 420 ? 28.692 11.028 6.597 1.00 61.57 ? ? ? ? ? ? 400 GLU A OE1 1
< ATOM 3001 O OE2 . GLU A 1 420 ? 30.450 10.330 7.721 1.00 62.10 ? ? ? ? ? ? 400 GLU A OE2 1
< ATOM 3002 N N . PRO A 1 421 ? 28.117 14.555 10.606 1.00 47.63 ? ? ? ? ? ? 401 PRO A N 1
< ATOM 3003 C CA . PRO A 1 421 ? 28.145 15.980 10.254 1.00 45.92 ? ? ? ? ? ? 401 PRO A CA 1
< ATOM 3004 C C . PRO A 1 421 ? 28.392 16.210 8.761 1.00 45.03 ? ? ? ? ? ? 401 PRO A C 1
< ATOM 3005 O O . PRO A 1 421 ? 29.303 15.624 8.164 1.00 46.44 ? ? ? ? ? ? 401 PRO A O 1
< ATOM 3006 C CB . PRO A 1 421 ? 29.254 16.537 11.150 1.00 45.36 ? ? ? ? ? ? 401 PRO A CB 1
< ATOM 3007 C CG . PRO A 1 421 ? 30.171 15.350 11.341 1.00 47.77 ? ? ? ? ? ? 401 PRO A CG 1
< ATOM 3008 C CD . PRO A 1 421 ? 29.201 14.215 11.546 1.00 47.67 ? ? ? ? ? ? 401 PRO A CD 1
< ATOM 3009 N N . THR A 1 422 ? 27.558 17.057 8.163 1.00 42.74 ? ? ? ? ? ? 402 THR A N 1
< ATOM 3010 C CA . THR A 1 422 ? 27.645 17.379 6.741 1.00 40.50 ? ? ? ? ? ? 402 THR A CA 1
< ATOM 3011 C C . THR A 1 422 ? 27.823 18.892 6.592 1.00 35.98 ? ? ? ? ? ? 402 THR A C 1
< ATOM 3012 O O . THR A 1 422 ? 26.961 19.670 6.996 1.00 35.07 ? ? ? ? ? ? 402 THR A O 1
< ATOM 3013 C CB . THR A 1 422 ? 26.367 16.955 6.033 1.00 42.95 ? ? ? ? ? ? 402 THR A CB 1
< ATOM 3014 O OG1 . THR A 1 422 ? 26.112 15.576 6.330 1.00 48.01 ? ? ? ? ? ? 402 THR A OG1 1
< ATOM 3015 C CG2 . THR A 1 422 ? 26.503 17.136 4.524 1.00 45.68 ? ? ? ? ? ? 402 THR A CG2 1
< ATOM 3016 N N . PRO A 1 423 ? 28.933 19.323 5.985 1.00 33.72 ? ? ? ? ? ? 403 PRO A N 1
< ATOM 3017 C CA . PRO A 1 423 ? 29.154 20.766 5.835 1.00 30.91 ? ? ? ? ? ? 403 PRO A CA 1
< ATOM 3018 C C . PRO A 1 423 ? 28.569 21.416 4.600 1.00 29.58 ? ? ? ? ? ? 403 PRO A C 1
< ATOM 3019 O O . PRO A 1 423 ? 28.242 20.756 3.617 1.00 29.82 ? ? ? ? ? ? 403 PRO A O 1
< ATOM 3020 C CB . PRO A 1 423 ? 30.670 20.869 5.834 1.00 30.67 ? ? ? ? ? ? 403 PRO A CB 1
< ATOM 3021 C CG . PRO A 1 423 ? 31.058 19.634 5.008 1.00 32.81 ? ? ? ? ? ? 403 PRO A CG 1
< ATOM 3022 C CD . PRO A 1 423 ? 30.123 18.554 5.560 1.00 32.50 ? ? ? ? ? ? 403 PRO A CD 1
< ATOM 3023 N N . THR A 1 424 ? 28.415 22.732 4.680 1.00 26.71 ? ? ? ? ? ? 404 THR A N 1
< ATOM 3024 C CA . THR A 1 424 ? 27.965 23.533 3.556 1.00 24.98 ? ? ? ? ? ? 404 THR A CA 1
< ATOM 3025 C C . THR A 1 424 ? 28.949 24.694 3.580 1.00 24.64 ? ? ? ? ? ? 404 THR A C 1
< ATOM 3026 O O . THR A 1 424 ? 29.228 25.236 4.644 1.00 24.86 ? ? ? ? ? ? 404 THR A O 1
< ATOM 3027 C CB . THR A 1 424 ? 26.556 24.121 3.738 1.00 28.00 ? ? ? ? ? ? 404 THR A CB 1
< ATOM 3028 O OG1 . THR A 1 424 ? 25.583 23.066 3.785 1.00 30.21 ? ? ? ? ? ? 404 THR A OG1 1
< ATOM 3029 C CG2 . THR A 1 424 ? 26.227 25.046 2.566 1.00 30.35 ? ? ? ? ? ? 404 THR A CG2 1
< ATOM 3030 N N . PHE A 1 425 ? 29.487 25.039 2.417 1.00 23.57 ? ? ? ? ? ? 405 PHE A N 1
< ATOM 3031 C CA . PHE A 1 425 ? 30.408 26.155 2.275 1.00 25.15 ? ? ? ? ? ? 405 PHE A CA 1
< ATOM 3032 C C . PHE A 1 425 ? 29.765 27.053 1.210 1.00 25.54 ? ? ? ? ? ? 405 PHE A C 1
< ATOM 3033 O O . PHE A 1 425 ? 29.369 26.573 0.147 1.00 26.47 ? ? ? ? ? ? 405 PHE A O 1
< ATOM 3034 C CB . PHE A 1 425 ? 31.791 25.655 1.797 1.00 23.44 ? ? ? ? ? ? 405 PHE A CB 1
< ATOM 3035 C CG . PHE A 1 425 ? 32.584 24.907 2.853 1.00 24.67 ? ? ? ? ? ? 405 PHE A CG 1
< ATOM 3036 C CD1 . PHE A 1 425 ? 33.325 25.594 3.807 1.00 22.81 ? ? ? ? ? ? 405 PHE A CD1 1
< ATOM 3037 C CD2 . PHE A 1 425 ? 32.625 23.514 2.861 1.00 22.67 ? ? ? ? ? ? 405 PHE A CD2 1
< ATOM 3038 C CE1 . PHE A 1 425 ? 34.114 24.911 4.750 1.00 25.39 ? ? ? ? ? ? 405 PHE A CE1 1
< ATOM 3039 C CE2 . PHE A 1 425 ? 33.406 22.813 3.800 1.00 23.82 ? ? ? ? ? ? 405 PHE A CE2 1
< ATOM 3040 C CZ . PHE A 1 425 ? 34.156 23.516 4.750 1.00 22.64 ? ? ? ? ? ? 405 PHE A CZ 1
< ATOM 3041 N N . SER A 1 426 ? 29.616 28.345 1.497 1.00 23.75 ? ? ? ? ? ? 406 SER A N 1
< ATOM 3042 C CA . SER A 1 426 ? 29.039 29.271 0.517 1.00 22.39 ? ? ? ? ? ? 406 SER A CA 1
< ATOM 3043 C C . SER A 1 426 ? 29.836 30.581 0.606 1.00 22.37 ? ? ? ? ? ? 406 SER A C 1
< ATOM 3044 O O . SER A 1 426 ? 29.684 31.334 1.559 1.00 21.51 ? ? ? ? ? ? 406 SER A O 1
< ATOM 3045 C CB . SER A 1 426 ? 27.552 29.536 0.811 1.00 23.73 ? ? ? ? ? ? 406 SER A CB 1
< ATOM 3046 O OG . SER A 1 426 ? 26.984 30.347 -0.196 1.00 22.42 ? ? ? ? ? ? 406 SER A OG 1
< ATOM 3047 N N . ALA A 1 427 ? 30.686 30.825 -0.386 1.00 21.00 ? ? ? ? ? ? 407 ALA A N 1
< ATOM 3048 C CA . ALA A 1 427 ? 31.543 32.010 -0.405 1.00 20.28 ? ? ? ? ? ? 407 ALA A CA 1
< ATOM 3049 C C . ALA A 1 427 ? 30.814 33.301 -0.018 1.00 22.35 ? ? ? ? ? ? 407 ALA A C 1
< ATOM 3050 O O . ALA A 1 427 ? 29.744 33.574 -0.538 1.00 21.73 ? ? ? ? ? ? 407 ALA A O 1
< ATOM 3051 C CB . ALA A 1 427 ? 32.183 32.176 -1.798 1.00 21.69 ? ? ? ? ? ? 407 ALA A CB 1
< ATOM 3052 N N . CYS A 1 428 ? 31.412 34.073 0.892 1.00 20.14 ? ? ? ? ? ? 408 CYS A N 1
< ATOM 3053 C CA . CYS A 1 428 ? 30.860 35.356 1.342 1.00 20.94 ? ? ? ? ? ? 408 CYS A CA 1
< ATOM 3054 C C . CYS A 1 428 ? 29.448 35.239 1.904 1.00 20.62 ? ? ? ? ? ? 408 CYS A C 1
< ATOM 3055 O O . CYS A 1 428 ? 28.729 36.232 1.967 1.00 19.15 ? ? ? ? ? ? 408 CYS A O 1
< ATOM 3056 C CB . CYS A 1 428 ? 30.863 36.347 0.175 1.00 20.29 ? ? ? ? ? ? 408 CYS A CB 1
< ATOM 3057 S SG . CYS A 1 428 ? 32.511 36.433 -0.652 1.00 22.44 ? ? ? ? ? ? 408 CYS A SG 1
< ATOM 3058 N N . PHE A 1 429 ? 29.079 34.028 2.311 1.00 21.50 ? ? ? ? ? ? 409 PHE A N 1
< ATOM 3059 C CA . PHE A 1 429 ? 27.754 33.727 2.859 1.00 21.17 ? ? ? ? ? ? 409 PHE A CA 1
< ATOM 3060 C C . PHE A 1 429 ? 26.634 33.993 1.834 1.00 20.84 ? ? ? ? ? ? 409 PHE A C 1
< ATOM 3061 O O . PHE A 1 429 ? 25.480 34.236 2.208 1.00 19.85 ? ? ? ? ? ? 409 PHE A O 1
< ATOM 3062 C CB . PHE A 1 429 ? 27.524 34.533 4.158 1.00 20.89 ? ? ? ? ? ? 409 PHE A CB 1
< ATOM 3063 C CG . PHE A 1 429 ? 28.509 34.199 5.259 1.00 20.79 ? ? ? ? ? ? 409 PHE A CG 1
< ATOM 3064 C CD1 . PHE A 1 429 ? 28.267 33.142 6.138 1.00 23.10 ? ? ? ? ? ? 409 PHE A CD1 1
< ATOM 3065 C CD2 . PHE A 1 429 ? 29.686 34.927 5.396 1.00 22.80 ? ? ? ? ? ? 409 PHE A CD2 1
< ATOM 3066 C CE1 . PHE A 1 429 ? 29.177 32.810 7.138 1.00 22.98 ? ? ? ? ? ? 409 PHE A CE1 1
< ATOM 3067 C CE2 . PHE A 1 429 ? 30.620 34.608 6.396 1.00 22.98 ? ? ? ? ? ? 409 PHE A CE2 1
< ATOM 3068 C CZ . PHE A 1 429 ? 30.366 33.547 7.272 1.00 23.45 ? ? ? ? ? ? 409 PHE A CZ 1
< ATOM 3069 N N . GLY A 1 430 ? 26.975 33.918 0.545 1.00 21.36 ? ? ? ? ? ? 410 GLY A N 1
< ATOM 3070 C CA . GLY A 1 430 ? 25.982 34.153 -0.509 1.00 22.74 ? ? ? ? ? ? 410 GLY A CA 1
< ATOM 3071 C C . GLY A 1 430 ? 26.593 33.951 -1.887 1.00 21.36 ? ? ? ? ? ? 410 GLY A C 1
< ATOM 3072 O O . GLY A 1 430 ? 26.532 34.824 -2.756 1.00 20.51 ? ? ? ? ? ? 410 GLY A O 1
< ATOM 3073 N N . ALA A 1 431 ? 27.168 32.776 -2.096 1.00 20.98 ? ? ? ? ? ? 411 ALA A N 1
< ATOM 3074 C CA . ALA A 1 431 ? 27.867 32.490 -3.356 1.00 23.35 ? ? ? ? ? ? 411 ALA A CA 1
< ATOM 3075 C C . ALA A 1 431 ? 27.033 32.672 -4.602 1.00 22.86 ? ? ? ? ? ? 411 ALA A C 1
< ATOM 3076 O O . ALA A 1 431 ? 27.545 33.129 -5.627 1.00 22.48 ? ? ? ? ? ? 411 ALA A O 1
< ATOM 3077 C CB . ALA A 1 431 ? 28.440 31.071 -3.336 1.00 24.00 ? ? ? ? ? ? 411 ALA A CB 1
< ATOM 3078 N N . ALA A 1 432 ? 25.756 32.309 -4.516 1.00 23.32 ? ? ? ? ? ? 412 ALA A N 1
< ATOM 3079 C CA . ALA A 1 432 ? 24.846 32.397 -5.656 1.00 24.65 ? ? ? ? ? ? 412 ALA A CA 1
< ATOM 3080 C C . ALA A 1 432 ? 24.629 33.790 -6.211 1.00 26.17 ? ? ? ? ? ? 412 ALA A C 1
< ATOM 3081 O O . ALA A 1 432 ? 24.126 33.934 -7.333 1.00 24.93 ? ? ? ? ? ? 412 ALA A O 1
< ATOM 3082 C CB . ALA A 1 432 ? 23.482 31.771 -5.284 1.00 27.83 ? ? ? ? ? ? 412 ALA A CB 1
< ATOM 3083 N N . PHE A 1 433 ? 25.017 34.816 -5.455 1.00 22.24 ? ? ? ? ? ? 413 PHE A N 1
< ATOM 3084 C CA . PHE A 1 433 ? 24.796 36.185 -5.899 1.00 23.38 ? ? ? ? ? ? 413 PHE A CA 1
< ATOM 3085 C C . PHE A 1 433 ? 26.067 36.972 -6.198 1.00 21.56 ? ? ? ? ? ? 413 PHE A C 1
< ATOM 3086 O O . PHE A 1 433 ? 26.014 38.178 -6.471 1.00 21.93 ? ? ? ? ? ? 413 PHE A O 1
< ATOM 3087 C CB . PHE A 1 433 ? 23.961 36.898 -4.839 1.00 25.13 ? ? ? ? ? ? 413 PHE A CB 1
< ATOM 3088 C CG . PHE A 1 433 ? 22.853 36.043 -4.311 1.00 23.45 ? ? ? ? ? ? 413 PHE A CG 1
< ATOM 3089 C CD1 . PHE A 1 433 ? 21.863 35.567 -5.175 1.00 25.86 ? ? ? ? ? ? 413 PHE A CD1 1
< ATOM 3090 C CD2 . PHE A 1 433 ? 22.861 35.604 -3.000 1.00 24.37 ? ? ? ? ? ? 413 PHE A CD2 1
< ATOM 3091 C CE1 . PHE A 1 433 ? 20.903 34.671 -4.728 1.00 24.74 ? ? ? ? ? ? 413 PHE A CE1 1
< ATOM 3092 C CE2 . PHE A 1 433 ? 21.900 34.709 -2.547 1.00 27.16 ? ? ? ? ? ? 413 PHE A CE2 1
< ATOM 3093 C CZ . PHE A 1 433 ? 20.925 34.235 -3.420 1.00 28.67 ? ? ? ? ? ? 413 PHE A CZ 1
< ATOM 3094 N N . LEU A 1 434 ? 27.205 36.286 -6.167 1.00 22.19 ? ? ? ? ? ? 414 LEU A N 1
< ATOM 3095 C CA . LEU A 1 434 ? 28.478 36.951 -6.424 1.00 22.50 ? ? ? ? ? ? 414 LEU A CA 1
< ATOM 3096 C C . LEU A 1 434 ? 28.782 37.120 -7.918 1.00 25.10 ? ? ? ? ? ? 414 LEU A C 1
< ATOM 3097 O O . LEU A 1 434 ? 28.960 36.135 -8.643 1.00 28.02 ? ? ? ? ? ? 414 LEU A O 1
< ATOM 3098 C CB . LEU A 1 434 ? 29.616 36.178 -5.746 1.00 20.54 ? ? ? ? ? ? 414 LEU A CB 1
< ATOM 3099 C CG . LEU A 1 434 ? 29.456 35.854 -4.260 1.00 21.97 ? ? ? ? ? ? 414 LEU A CG 1
< ATOM 3100 C CD1 . LEU A 1 434 ? 30.764 35.189 -3.744 1.00 18.87 ? ? ? ? ? ? 414 LEU A CD1 1
< ATOM 3101 C CD2 . LEU A 1 434 ? 29.144 37.133 -3.470 1.00 20.51 ? ? ? ? ? ? 414 LEU A CD2 1
< ATOM 3102 N N . SER A 1 435 ? 28.836 38.374 -8.372 1.00 23.00 ? ? ? ? ? ? 415 SER A N 1
< ATOM 3103 C CA . SER A 1 435 ? 29.147 38.687 -9.765 1.00 24.44 ? ? ? ? ? ? 415 SER A CA 1
< ATOM 3104 C C . SER A 1 435 ? 30.654 38.868 -9.966 1.00 25.02 ? ? ? ? ? ? 415 SER A C 1
< ATOM 3105 O O . SER A 1 435 ? 31.141 38.850 -11.107 1.00 26.21 ? ? ? ? ? ? 415 SER A O 1
< ATOM 3106 C CB . SER A 1 435 ? 28.420 39.973 -10.194 1.00 23.67 ? ? ? ? ? ? 415 SER A CB 1
< ATOM 3107 O OG . SER A 1 435 ? 27.016 39.749 -10.209 1.00 30.79 ? ? ? ? ? ? 415 SER A OG 1
< ATOM 3108 N N . LEU A 1 436 ? 31.377 39.042 -8.856 1.00 22.68 ? ? ? ? ? ? 416 LEU A N 1
< ATOM 3109 C CA . LEU A 1 436 ? 32.831 39.226 -8.863 1.00 21.40 ? ? ? ? ? ? 416 LEU A CA 1
< ATOM 3110 C C . LEU A 1 436 ? 33.444 38.058 -8.084 1.00 21.70 ? ? ? ? ? ? 416 LEU A C 1
< ATOM 3111 O O . LEU A 1 436 ? 32.717 37.244 -7.523 1.00 20.55 ? ? ? ? ? ? 416 LEU A O 1
< ATOM 3112 C CB . LEU A 1 436 ? 33.188 40.552 -8.180 1.00 22.33 ? ? ? ? ? ? 416 LEU A CB 1
< ATOM 3113 C CG . LEU A 1 436 ? 32.481 41.777 -8.769 1.00 24.15 ? ? ? ? ? ? 416 LEU A CG 1
< ATOM 3114 C CD1 . LEU A 1 436 ? 32.788 43.004 -7.927 1.00 25.82 ? ? ? ? ? ? 416 LEU A CD1 1
< ATOM 3115 C CD2 . LEU A 1 436 ? 32.928 41.988 -10.236 1.00 25.65 ? ? ? ? ? ? 416 LEU A CD2 1
< ATOM 3116 N N . HIS A 1 437 ? 34.774 37.955 -8.048 1.00 21.88 ? ? ? ? ? ? 417 HIS A N 1
< ATOM 3117 C CA . HIS A 1 437 ? 35.387 36.864 -7.302 1.00 21.87 ? ? ? ? ? ? 417 HIS A CA 1
< ATOM 3118 C C . HIS A 1 437 ? 35.235 37.147 -5.808 1.00 21.05 ? ? ? ? ? ? 417 HIS A C 1
< ATOM 3119 O O . HIS A 1 437 ? 35.255 38.298 -5.391 1.00 20.50 ? ? ? ? ? ? 417 HIS A O 1
< ATOM 3120 C CB . HIS A 1 437 ? 36.884 36.718 -7.655 1.00 23.39 ? ? ? ? ? ? 417 HIS A CB 1
< ATOM 3121 C CG . HIS A 1 437 ? 37.523 35.501 -7.064 1.00 24.47 ? ? ? ? ? ? 417 HIS A CG 1
< ATOM 3122 N ND1 . HIS A 1 437 ? 37.883 35.417 -5.736 1.00 24.41 ? ? ? ? ? ? 417 HIS A ND1 1
< ATOM 3123 C CD2 . HIS A 1 437 ? 37.840 34.302 -7.618 1.00 22.07 ? ? ? ? ? ? 417 HIS A CD2 1
< ATOM 3124 C CE1 . HIS A 1 437 ? 38.396 34.223 -5.494 1.00 25.46 ? ? ? ? ? ? 417 HIS A CE1 1
< ATOM 3125 N NE2 . HIS A 1 437 ? 38.379 33.527 -6.622 1.00 26.10 ? ? ? ? ? ? 417 HIS A NE2 1
< ATOM 3126 N N . PRO A 1 438 ? 35.042 36.097 -4.993 1.00 20.37 ? ? ? ? ? ? 418 PRO A N 1
< ATOM 3127 C CA . PRO A 1 438 ? 34.892 36.234 -3.547 1.00 20.80 ? ? ? ? ? ? 418 PRO A CA 1
< ATOM 3128 C C . PRO A 1 438 ? 35.925 37.166 -2.897 1.00 21.22 ? ? ? ? ? ? 418 PRO A C 1
< ATOM 3129 O O . PRO A 1 438 ? 35.598 37.926 -1.975 1.00 20.07 ? ? ? ? ? ? 418 PRO A O 1
< ATOM 3130 C CB . PRO A 1 438 ? 35.033 34.796 -3.063 1.00 18.74 ? ? ? ? ? ? 418 PRO A CB 1
< ATOM 3131 C CG . PRO A 1 438 ? 34.290 34.048 -4.108 1.00 19.95 ? ? ? ? ? ? 418 PRO A CG 1
< ATOM 3132 C CD . PRO A 1 438 ? 34.793 34.704 -5.405 1.00 20.08 ? ? ? ? ? ? 418 PRO A CD 1
< ATOM 3133 N N . ILE A 1 439 ? 37.169 37.112 -3.376 1.00 20.32 ? ? ? ? ? ? 419 ILE A N 1
< ATOM 3134 C CA . ILE A 1 439 ? 38.221 37.928 -2.797 1.00 20.28 ? ? ? ? ? ? 419 ILE A CA 1
< ATOM 3135 C C . ILE A 1 439 ? 37.932 39.417 -2.915 1.00 21.24 ? ? ? ? ? ? 419 ILE A C 1
< ATOM 3136 O O . ILE A 1 439 ? 38.327 40.203 -2.060 1.00 20.99 ? ? ? ? ? ? 419 ILE A O 1
< ATOM 3137 C CB . ILE A 1 439 ? 39.622 37.614 -3.436 1.00 21.07 ? ? ? ? ? ? 419 ILE A CB 1
< ATOM 3138 C CG1 . ILE A 1 439 ? 40.744 38.124 -2.525 1.00 22.45 ? ? ? ? ? ? 419 ILE A CG1 1
< ATOM 3139 C CG2 . ILE A 1 439 ? 39.763 38.285 -4.806 1.00 21.22 ? ? ? ? ? ? 419 ILE A CG2 1
< ATOM 3140 C CD1 . ILE A 1 439 ? 40.796 37.453 -1.150 1.00 20.70 ? ? ? ? ? ? 419 ILE A CD1 1
< ATOM 3141 N N . GLN A 1 440 ? 37.222 39.803 -3.962 1.00 20.11 ? ? ? ? ? ? 420 GLN A N 1
< ATOM 3142 C CA . GLN A 1 440 ? 36.917 41.211 -4.147 1.00 21.95 ? ? ? ? ? ? 420 GLN A CA 1
< ATOM 3143 C C . GLN A 1 440 ? 35.935 41.721 -3.096 1.00 20.95 ? ? ? ? ? ? 420 GLN A C 1
< ATOM 3144 O O . GLN A 1 440 ? 35.975 42.904 -2.741 1.00 20.43 ? ? ? ? ? ? 420 GLN A O 1
< ATOM 3145 C CB . GLN A 1 440 ? 36.382 41.451 -5.558 1.00 23.46 ? ? ? ? ? ? 420 GLN A CB 1
< ATOM 3146 C CG . GLN A 1 440 ? 37.466 41.222 -6.615 1.00 25.91 ? ? ? ? ? ? 420 GLN A CG 1
< ATOM 3147 C CD . GLN A 1 440 ? 36.924 41.265 -8.030 1.00 27.05 ? ? ? ? ? ? 420 GLN A CD 1
< ATOM 3148 O OE1 . GLN A 1 440 ? 36.611 40.234 -8.616 1.00 27.20 ? ? ? ? ? ? 420 GLN A OE1 1
< ATOM 3149 N NE2 . GLN A 1 440 ? 36.800 42.467 -8.580 1.00 24.93 ? ? ? ? ? ? 420 GLN A NE2 1
< ATOM 3150 N N . TYR A 1 441 ? 35.062 40.835 -2.603 1.00 20.69 ? ? ? ? ? ? 421 TYR A N 1
< ATOM 3151 C CA . TYR A 1 441 ? 34.105 41.215 -1.569 1.00 20.05 ? ? ? ? ? ? 421 TYR A CA 1
< ATOM 3152 C C . TYR A 1 441 ? 34.833 41.250 -0.228 1.00 20.93 ? ? ? ? ? ? 421 TYR A C 1
< ATOM 3153 O O . TYR A 1 441 ? 34.594 42.129 0.601 1.00 19.97 ? ? ? ? ? ? 421 TYR A O 1
< ATOM 3154 C CB . TYR A 1 441 ? 32.939 40.207 -1.500 1.00 19.78 ? ? ? ? ? ? 421 TYR A CB 1
< ATOM 3155 C CG . TYR A 1 441 ? 32.123 40.143 -2.760 1.00 20.10 ? ? ? ? ? ? 421 TYR A CG 1
< ATOM 3156 C CD1 . TYR A 1 441 ? 31.079 41.052 -3.000 1.00 19.83 ? ? ? ? ? ? 421 TYR A CD1 1
< ATOM 3157 C CD2 . TYR A 1 441 ? 32.447 39.219 -3.769 1.00 22.24 ? ? ? ? ? ? 421 TYR A CD2 1
< ATOM 3158 C CE1 . TYR A 1 441 ? 30.390 41.039 -4.221 1.00 17.84 ? ? ? ? ? ? 421 TYR A CE1 1
< ATOM 3159 C CE2 . TYR A 1 441 ? 31.773 39.213 -4.991 1.00 22.83 ? ? ? ? ? ? 421 TYR A CE2 1
< ATOM 3160 C CZ . TYR A 1 441 ? 30.744 40.130 -5.210 1.00 22.92 ? ? ? ? ? ? 421 TYR A CZ 1
< ATOM 3161 O OH . TYR A 1 441 ? 30.112 40.145 -6.443 1.00 22.13 ? ? ? ? ? ? 421 TYR A OH 1
< ATOM 3162 N N . ALA A 1 442 ? 35.728 40.289 -0.011 1.00 18.21 ? ? ? ? ? ? 422 ALA A N 1
< ATOM 3163 C CA . ALA A 1 442 ? 36.465 40.245 1.243 1.00 18.08 ? ? ? ? ? ? 422 ALA A CA 1
< ATOM 3164 C C . ALA A 1 442 ? 37.371 41.471 1.395 1.00 20.33 ? ? ? ? ? ? 422 ALA A C 1
< ATOM 3165 O O . ALA A 1 442 ? 37.430 42.071 2.472 1.00 21.17 ? ? ? ? ? ? 422 ALA A O 1
< ATOM 3166 C CB . ALA A 1 442 ? 37.288 38.938 1.331 1.00 20.54 ? ? ? ? ? ? 422 ALA A CB 1
< ATOM 3167 N N . ASP A 1 443 ? 38.086 41.831 0.326 1.00 20.72 ? ? ? ? ? ? 423 ASP A N 1
< ATOM 3168 C CA . ASP A 1 443 ? 38.959 42.994 0.366 1.00 22.72 ? ? ? ? ? ? 423 ASP A CA 1
< ATOM 3169 C C . ASP A 1 443 ? 38.231 44.262 0.793 1.00 22.47 ? ? ? ? ? ? 423 ASP A C 1
< ATOM 3170 O O . ASP A 1 443 ? 38.699 44.970 1.693 1.00 21.98 ? ? ? ? ? ? 423 ASP A O 1
< ATOM 3171 C CB . ASP A 1 443 ? 39.606 43.234 -1.004 1.00 22.87 ? ? ? ? ? ? 423 ASP A CB 1
< ATOM 3172 C CG . ASP A 1 443 ? 40.757 42.290 -1.273 1.00 26.82 ? ? ? ? ? ? 423 ASP A CG 1
< ATOM 3173 O OD1 . ASP A 1 443 ? 41.128 41.497 -0.370 1.00 25.17 ? ? ? ? ? ? 423 ASP A OD1 1
< ATOM 3174 O OD2 . ASP A 1 443 ? 41.286 42.355 -2.399 1.00 27.82 ? ? ? ? ? ? 423 ASP A OD2 1
< ATOM 3175 N N . VAL A 1 444 ? 37.094 44.571 0.166 1.00 22.44 ? ? ? ? ? ? 424 VAL A N 1
< ATOM 3176 C CA . VAL A 1 444 ? 36.395 45.810 0.545 1.00 21.55 ? ? ? ? ? ? 424 VAL A CA 1
< ATOM 3177 C C . VAL A 1 444 ? 35.799 45.733 1.949 1.00 22.51 ? ? ? ? ? ? 424 VAL A C 1
< ATOM 3178 O O . VAL A 1 444 ? 35.735 46.735 2.649 1.00 21.58 ? ? ? ? ? ? 424 VAL A O 1
< ATOM 3179 C CB . VAL A 1 444 ? 35.306 46.224 -0.487 1.00 25.92 ? ? ? ? ? ? 424 VAL A CB 1
< ATOM 3180 C CG1 . VAL A 1 444 ? 35.972 46.563 -1.829 1.00 28.61 ? ? ? ? ? ? 424 VAL A CG1 1
< ATOM 3181 C CG2 . VAL A 1 444 ? 34.271 45.105 -0.664 1.00 24.50 ? ? ? ? ? ? 424 VAL A CG2 1
< ATOM 3182 N N . LEU A 1 445 ? 35.364 44.549 2.377 1.00 20.78 ? ? ? ? ? ? 425 LEU A N 1
< ATOM 3183 C CA . LEU A 1 445 ? 34.840 44.431 3.727 1.00 21.86 ? ? ? ? ? ? 425 LEU A CA 1
< ATOM 3184 C C . LEU A 1 445 ? 35.947 44.743 4.745 1.00 21.36 ? ? ? ? ? ? 425 LEU A C 1
< ATOM 3185 O O . LEU A 1 445 ? 35.739 45.501 5.687 1.00 20.95 ? ? ? ? ? ? 425 LEU A O 1
< ATOM 3186 C CB . LEU A 1 445 ? 34.311 43.004 3.988 1.00 19.89 ? ? ? ? ? ? 425 LEU A CB 1
< ATOM 3187 C CG . LEU A 1 445 ? 34.042 42.655 5.460 1.00 21.70 ? ? ? ? ? ? 425 LEU A CG 1
< ATOM 3188 C CD1 . LEU A 1 445 ? 32.910 43.499 6.057 1.00 18.30 ? ? ? ? ? ? 425 LEU A CD1 1
< ATOM 3189 C CD2 . LEU A 1 445 ? 33.718 41.164 5.556 1.00 20.11 ? ? ? ? ? ? 425 LEU A CD2 1
< ATOM 3190 N N . VAL A 1 446 ? 37.124 44.144 4.570 1.00 20.21 ? ? ? ? ? ? 426 VAL A N 1
< ATOM 3191 C CA . VAL A 1 446 ? 38.193 44.367 5.530 1.00 21.46 ? ? ? ? ? ? 426 VAL A CA 1
< ATOM 3192 C C . VAL A 1 446 ? 38.750 45.801 5.483 1.00 21.51 ? ? ? ? ? ? 426 VAL A C 1
< ATOM 3193 O O . VAL A 1 446 ? 39.229 46.319 6.505 1.00 21.37 ? ? ? ? ? ? 426 VAL A O 1
< ATOM 3194 C CB . VAL A 1 446 ? 39.300 43.281 5.358 1.00 23.62 ? ? ? ? ? ? 426 VAL A CB 1
< ATOM 3195 C CG1 . VAL A 1 446 ? 40.507 43.609 6.203 1.00 28.71 ? ? ? ? ? ? 426 VAL A CG1 1
< ATOM 3196 C CG2 . VAL A 1 446 ? 38.711 41.907 5.764 1.00 21.66 ? ? ? ? ? ? 426 VAL A CG2 1
< ATOM 3197 N N . GLU A 1 447 ? 38.672 46.438 4.316 1.00 22.28 ? ? ? ? ? ? 427 GLU A N 1
< ATOM 3198 C CA . GLU A 1 447 ? 39.121 47.834 4.157 1.00 22.84 ? ? ? ? ? ? 427 GLU A CA 1
< ATOM 3199 C C . GLU A 1 447 ? 38.197 48.731 5.004 1.00 21.20 ? ? ? ? ? ? 427 GLU A C 1
< ATOM 3200 O O . GLU A 1 447 ? 38.656 49.637 5.713 1.00 19.75 ? ? ? ? ? ? 427 GLU A O 1
< ATOM 3201 C CB . GLU A 1 447 ? 39.012 48.288 2.689 1.00 25.37 ? ? ? ? ? ? 427 GLU A CB 1
< ATOM 3202 C CG . GLU A 1 447 ? 40.112 47.808 1.737 1.00 36.11 ? ? ? ? ? ? 427 GLU A CG 1
< ATOM 3203 C CD . GLU A 1 447 ? 39.691 47.893 0.248 1.00 40.78 ? ? ? ? ? ? 427 GLU A CD 1
< ATOM 3204 O OE1 . GLU A 1 447 ? 38.884 48.789 -0.122 1.00 40.42 ? ? ? ? ? ? 427 GLU A OE1 1
< ATOM 3205 O OE2 . GLU A 1 447 ? 40.179 47.064 -0.555 1.00 42.98 ? ? ? ? ? ? 427 GLU A OE2 1
< ATOM 3206 N N . ARG A 1 448 ? 36.885 48.507 4.900 1.00 20.26 ? ? ? ? ? ? 428 ARG A N 1
< ATOM 3207 C CA . ARG A 1 448 ? 35.940 49.303 5.694 1.00 18.93 ? ? ? ? ? ? 428 ARG A CA 1
< ATOM 3208 C C . ARG A 1 448 ? 36.127 49.024 7.188 1.00 18.85 ? ? ? ? ? ? 428 ARG A C 1
< ATOM 3209 O O . ARG A 1 448 ? 36.062 49.938 8.004 1.00 19.32 ? ? ? ? ? ? 428 ARG A O 1
< ATOM 3210 C CB . ARG A 1 448 ? 34.492 49.001 5.273 1.00 20.03 ? ? ? ? ? ? 428 ARG A CB 1
< ATOM 3211 C CG . ARG A 1 448 ? 34.146 49.485 3.881 1.00 20.19 ? ? ? ? ? ? 428 ARG A CG 1
< ATOM 3212 C CD . ARG A 1 448 ? 34.067 51.031 3.789 1.00 24.85 ? ? ? ? ? ? 428 ARG A CD 1
< ATOM 3213 N NE . ARG A 1 448 ? 33.720 51.446 2.432 1.00 24.77 ? ? ? ? ? ? 428 ARG A NE 1
< ATOM 3214 C CZ . ARG A 1 448 ? 34.035 52.610 1.877 1.00 25.98 ? ? ? ? ? ? 428 ARG A CZ 1
< ATOM 3215 N NH1 . ARG A 1 448 ? 34.712 53.532 2.554 1.00 26.93 ? ? ? ? ? ? 428 ARG A NH1 1
< ATOM 3216 N NH2 . ARG A 1 448 ? 33.705 52.832 0.616 1.00 25.42 ? ? ? ? ? ? 428 ARG A NH2 1
< ATOM 3217 N N . MET A 1 449 ? 36.354 47.759 7.554 1.00 18.47 ? ? ? ? ? ? 429 MET A N 1
< ATOM 3218 C CA . MET A 1 449 ? 36.567 47.410 8.947 1.00 18.34 ? ? ? ? ? ? 429 MET A CA 1
< ATOM 3219 C C . MET A 1 449 ? 37.818 48.065 9.522 1.00 19.76 ? ? ? ? ? ? 429 MET A C 1
< ATOM 3220 O O . MET A 1 449 ? 37.828 48.526 10.659 1.00 19.88 ? ? ? ? ? ? 429 MET A O 1
< ATOM 3221 C CB . MET A 1 449 ? 36.720 45.890 9.093 1.00 19.15 ? ? ? ? ? ? 429 MET A CB 1
< ATOM 3222 C CG . MET A 1 449 ? 35.413 45.129 8.876 1.00 18.00 ? ? ? ? ? ? 429 MET A CG 1
< ATOM 3223 S SD . MET A 1 449 ? 35.760 43.345 8.921 1.00 21.37 ? ? ? ? ? ? 429 MET A SD 1
< ATOM 3224 C CE . MET A 1 449 ? 36.333 43.178 10.609 1.00 23.67 ? ? ? ? ? ? 429 MET A CE 1
< ATOM 3225 N N . LYS A 1 450 ? 38.890 48.077 8.736 1.00 20.19 ? ? ? ? ? ? 430 LYS A N 1
< ATOM 3226 C CA . LYS A 1 450 ? 40.138 48.658 9.200 1.00 21.46 ? ? ? ? ? ? 430 LYS A CA 1
< ATOM 3227 C C . LYS A 1 450 ? 39.937 50.145 9.512 1.00 20.25 ? ? ? ? ? ? 430 LYS A C 1
< ATOM 3228 O O . LYS A 1 450 ? 40.404 50.629 10.540 1.00 22.20 ? ? ? ? ? ? 430 LYS A O 1
< ATOM 3229 C CB . LYS A 1 450 ? 41.228 48.489 8.130 1.00 26.16 ? ? ? ? ? ? 430 LYS A CB 1
< ATOM 3230 C CG . LYS A 1 450 ? 42.589 49.047 8.538 1.00 33.65 ? ? ? ? ? ? 430 LYS A CG 1
< ATOM 3231 C CD . LYS A 1 450 ? 43.595 48.843 7.406 1.00 36.47 ? ? ? ? ? ? 430 LYS A CD 1
< ATOM 3232 C CE . LYS A 1 450 ? 44.989 49.330 7.779 1.00 42.52 ? ? ? ? ? ? 430 LYS A CE 1
< ATOM 3233 N NZ . LYS A 1 450 ? 45.931 49.091 6.635 1.00 44.03 ? ? ? ? ? ? 430 LYS A NZ 1
< ATOM 3234 N N . ALA A 1 451 ? 39.225 50.855 8.645 1.00 19.24 ? ? ? ? ? ? 431 ALA A N 1
< ATOM 3235 C CA . ALA A 1 451 ? 39.010 52.283 8.870 1.00 20.25 ? ? ? ? ? ? 431 ALA A CA 1
< ATOM 3236 C C . ALA A 1 451 ? 38.202 52.600 10.131 1.00 21.89 ? ? ? ? ? ? 431 ALA A C 1
< ATOM 3237 O O . ALA A 1 451 ? 38.466 53.601 10.792 1.00 21.19 ? ? ? ? ? ? 431 ALA A O 1
< ATOM 3238 C CB . ALA A 1 451 ? 38.355 52.934 7.636 1.00 21.92 ? ? ? ? ? ? 431 ALA A CB 1
< ATOM 3239 N N . SER A 1 452 ? 37.224 51.760 10.479 1.00 20.40 ? ? ? ? ? ? 432 SER A N 1
< ATOM 3240 C CA . SER A 1 452 ? 36.427 52.018 11.675 1.00 19.63 ? ? ? ? ? ? 432 SER A CA 1
< ATOM 3241 C C . SER A 1 452 ? 36.918 51.266 12.906 1.00 21.44 ? ? ? ? ? ? 432 SER A C 1
< ATOM 3242 O O . SER A 1 452 ? 36.344 51.391 13.995 1.00 19.82 ? ? ? ? ? ? 432 SER A O 1
< ATOM 3243 C CB . SER A 1 452 ? 34.967 51.652 11.407 1.00 20.02 ? ? ? ? ? ? 432 SER A CB 1
< ATOM 3244 O OG . SER A 1 452 ? 34.831 50.258 11.228 1.00 20.74 ? ? ? ? ? ? 432 SER A OG 1
< ATOM 3245 N N . GLY A 1 453 ? 37.989 50.495 12.737 1.00 20.20 ? ? ? ? ? ? 433 GLY A N 1
< ATOM 3246 C CA . GLY A 1 453 ? 38.516 49.718 13.845 1.00 23.25 ? ? ? ? ? ? 433 GLY A CA 1
< ATOM 3247 C C . GLY A 1 453 ? 37.588 48.575 14.236 1.00 23.10 ? ? ? ? ? ? 433 GLY A C 1
< ATOM 3248 O O . GLY A 1 453 ? 37.619 48.108 15.372 1.00 22.27 ? ? ? ? ? ? 433 GLY A O 1
< ATOM 3249 N N . ALA A 1 454 ? 36.765 48.115 13.298 1.00 21.15 ? ? ? ? ? ? 434 ALA A N 1
< ATOM 3250 C CA . ALA A 1 454 ? 35.814 47.034 13.581 1.00 20.93 ? ? ? ? ? ? 434 ALA A CA 1
< ATOM 3251 C C . ALA A 1 454 ? 36.524 45.720 13.870 1.00 23.71 ? ? ? ? ? ? 434 ALA A C 1
< ATOM 3252 O O . ALA A 1 454 ? 37.538 45.429 13.257 1.00 22.86 ? ? ? ? ? ? 434 ALA A O 1
< ATOM 3253 C CB . ALA A 1 454 ? 34.888 46.839 12.383 1.00 18.42 ? ? ? ? ? ? 434 ALA A CB 1
< ATOM 3254 N N . GLU A 1 455 ? 35.975 44.921 14.781 1.00 24.43 ? ? ? ? ? ? 435 GLU A N 1
< ATOM 3255 C CA . GLU A 1 455 ? 36.553 43.611 15.095 1.00 26.22 ? ? ? ? ? ? 435 GLU A CA 1
< ATOM 3256 C C . GLU A 1 455 ? 35.572 42.570 14.583 1.00 25.57 ? ? ? ? ? ? 435 GLU A C 1
< ATOM 3257 O O . GLU A 1 455 ? 34.362 42.773 14.662 1.00 24.92 ? ? ? ? ? ? 435 GLU A O 1
< ATOM 3258 C CB . GLU A 1 455 ? 36.710 43.413 16.602 1.00 29.80 ? ? ? ? ? ? 435 GLU A CB 1
< ATOM 3259 C CG . GLU A 1 455 ? 37.732 44.327 17.242 1.00 33.53 ? ? ? ? ? ? 435 GLU A CG 1
< ATOM 3260 C CD . GLU A 1 455 ? 37.121 45.222 18.307 1.00 41.72 ? ? ? ? ? ? 435 GLU A CD 1
< ATOM 3261 O OE1 . GLU A 1 455 ? 35.968 45.681 18.125 1.00 42.98 ? ? ? ? ? ? 435 GLU A OE1 1
< ATOM 3262 O OE2 . GLU A 1 455 ? 37.806 45.482 19.323 1.00 47.18 ? ? ? ? ? ? 435 GLU A OE2 1
< ATOM 3263 N N . ALA A 1 456 ? 36.098 41.460 14.074 1.00 23.09 ? ? ? ? ? ? 436 ALA A N 1
< ATOM 3264 C CA . ALA A 1 456 ? 35.260 40.376 13.573 1.00 22.94 ? ? ? ? ? ? 436 ALA A CA 1
< ATOM 3265 C C . ALA A 1 456 ? 35.365 39.170 14.514 1.00 22.25 ? ? ? ? ? ? 436 ALA A C 1
< ATOM 3266 O O . ALA A 1 456 ? 36.425 38.908 15.070 1.00 21.78 ? ? ? ? ? ? 436 ALA A O 1
< ATOM 3267 C CB . ALA A 1 456 ? 35.701 39.995 12.172 1.00 22.65 ? ? ? ? ? ? 436 ALA A CB 1
< ATOM 3268 N N . TYR A 1 457 ? 34.261 38.447 14.692 1.00 21.12 ? ? ? ? ? ? 437 TYR A N 1
< ATOM 3269 C CA . TYR A 1 457 ? 34.228 37.279 15.562 1.00 21.36 ? ? ? ? ? ? 437 TYR A CA 1
< ATOM 3270 C C . TYR A 1 457 ? 33.554 36.109 14.869 1.00 23.14 ? ? ? ? ? ? 437 TYR A C 1
< ATOM 3271 O O . TYR A 1 457 ? 32.551 36.297 14.161 1.00 21.26 ? ? ? ? ? ? 437 TYR A O 1
< ATOM 3272 C CB . TYR A 1 457 ? 33.426 37.584 16.826 1.00 23.14 ? ? ? ? ? ? 437 TYR A CB 1
< ATOM 3273 C CG . TYR A 1 457 ? 33.925 38.800 17.558 1.00 23.65 ? ? ? ? ? ? 437 TYR A CG 1
< ATOM 3274 C CD1 . TYR A 1 457 ? 33.517 40.080 17.186 1.00 23.23 ? ? ? ? ? ? 437 TYR A CD1 1
< ATOM 3275 C CD2 . TYR A 1 457 ? 34.857 38.670 18.595 1.00 24.45 ? ? ? ? ? ? 437 TYR A CD2 1
< ATOM 3276 C CE1 . TYR A 1 457 ? 34.036 41.228 17.846 1.00 23.99 ? ? ? ? ? ? 437 TYR A CE1 1
< ATOM 3277 C CE2 . TYR A 1 457 ? 35.370 39.788 19.244 1.00 26.60 ? ? ? ? ? ? 437 TYR A CE2 1
< ATOM 3278 C CZ . TYR A 1 457 ? 34.956 41.065 18.866 1.00 26.38 ? ? ? ? ? ? 437 TYR A CZ 1
< ATOM 3279 O OH . TYR A 1 457 ? 35.474 42.166 19.531 1.00 26.90 ? ? ? ? ? ? 437 TYR A OH 1
< ATOM 3280 N N . LEU A 1 458 ? 34.109 34.913 15.063 1.00 23.12 ? ? ? ? ? ? 438 LEU A N 1
< ATOM 3281 C CA . LEU A 1 458 ? 33.507 33.691 14.506 1.00 23.66 ? ? ? ? ? ? 438 LEU A CA 1
< ATOM 3282 C C . LEU A 1 458 ? 32.763 33.106 15.715 1.00 23.11 ? ? ? ? ? ? 438 LEU A C 1
< ATOM 3283 O O . LEU A 1 458 ? 33.368 32.836 16.743 1.00 23.55 ? ? ? ? ? ? 438 LEU A O 1
< ATOM 3284 C CB . LEU A 1 458 ? 34.592 32.722 14.002 1.00 21.14 ? ? ? ? ? ? 438 LEU A CB 1
< ATOM 3285 C CG . LEU A 1 458 ? 34.146 31.379 13.402 1.00 21.28 ? ? ? ? ? ? 438 LEU A CG 1
< ATOM 3286 C CD1 . LEU A 1 458 ? 33.222 31.589 12.197 1.00 20.58 ? ? ? ? ? ? 438 LEU A CD1 1
< ATOM 3287 C CD2 . LEU A 1 458 ? 35.390 30.580 13.021 1.00 20.00 ? ? ? ? ? ? 438 LEU A CD2 1
< ATOM 3288 N N . VAL A 1 459 ? 31.449 32.940 15.591 1.00 23.25 ? ? ? ? ? ? 439 VAL A N 1
< ATOM 3289 C CA . VAL A 1 459 ? 30.613 32.451 16.678 1.00 21.92 ? ? ? ? ? ? 439 VAL A CA 1
< ATOM 3290 C C . VAL A 1 459 ? 29.919 31.144 16.323 1.00 24.63 ? ? ? ? ? ? 439 VAL A C 1
< ATOM 3291 O O . VAL A 1 459 ? 29.124 31.091 15.390 1.00 23.34 ? ? ? ? ? ? 439 VAL A O 1
< ATOM 3292 C CB . VAL A 1 459 ? 29.527 33.484 17.023 1.00 25.00 ? ? ? ? ? ? 439 VAL A CB 1
< ATOM 3293 C CG1 . VAL A 1 459 ? 28.542 32.909 18.038 1.00 24.21 ? ? ? ? ? ? 439 VAL A CG1 1
< ATOM 3294 C CG2 . VAL A 1 459 ? 30.185 34.756 17.557 1.00 23.27 ? ? ? ? ? ? 439 VAL A CG2 1
< ATOM 3295 N N . ASN A 1 460 ? 30.243 30.094 17.071 1.00 25.16 ? ? ? ? ? ? 440 ASN A N 1
< ATOM 3296 C CA . ASN A 1 460 ? 29.645 28.781 16.851 1.00 24.47 ? ? ? ? ? ? 440 ASN A CA 1
< ATOM 3297 C C . ASN A 1 460 ? 28.388 28.651 17.705 1.00 26.12 ? ? ? ? ? ? 440 ASN A C 1
< ATOM 3298 O O . ASN A 1 460 ? 28.462 28.579 18.937 1.00 26.98 ? ? ? ? ? ? 440 ASN A O 1
< ATOM 3299 C CB . ASN A 1 460 ? 30.650 27.682 17.212 1.00 23.07 ? ? ? ? ? ? 440 ASN A CB 1
< ATOM 3300 C CG . ASN A 1 460 ? 30.030 26.281 17.216 1.00 25.34 ? ? ? ? ? ? 440 ASN A CG 1
< ATOM 3301 O OD1 . ASN A 1 460 ? 28.944 26.068 16.684 1.00 23.63 ? ? ? ? ? ? 440 ASN A OD1 1
< ATOM 3302 N ND2 . ASN A 1 460 ? 30.740 25.323 17.812 1.00 24.52 ? ? ? ? ? ? 440 ASN A ND2 1
< ATOM 3303 N N . THR A 1 461 ? 27.239 28.641 17.034 1.00 25.39 ? ? ? ? ? ? 441 THR A N 1
< ATOM 3304 C CA . THR A 1 461 ? 25.946 28.504 17.697 1.00 26.26 ? ? ? ? ? ? 441 THR A CA 1
< ATOM 3305 C C . THR A 1 461 ? 25.472 27.058 17.574 1.00 28.75 ? ? ? ? ? ? 441 THR A C 1
< ATOM 3306 O O . THR A 1 461 ? 24.323 26.739 17.893 1.00 28.44 ? ? ? ? ? ? 441 THR A O 1
< ATOM 3307 C CB . THR A 1 461 ? 24.880 29.413 17.042 1.00 25.15 ? ? ? ? ? ? 441 THR A CB 1
< ATOM 3308 O OG1 . THR A 1 461 ? 24.636 28.996 15.686 1.00 23.57 ? ? ? ? ? ? 441 THR A OG1 1
< ATOM 3309 C CG2 . THR A 1 461 ? 25.374 30.864 17.043 1.00 24.70 ? ? ? ? ? ? 441 THR A CG2 1
< ATOM 3310 N N . GLY A 1 462 ? 26.377 26.198 17.114 1.00 27.32 ? ? ? ? ? ? 442 GLY A N 1
< ATOM 3311 C CA . GLY A 1 462 ? 26.060 24.798 16.910 1.00 29.61 ? ? ? ? ? ? 442 GLY A CA 1
< ATOM 3312 C C . GLY A 1 462 ? 26.236 23.863 18.096 1.00 31.71 ? ? ? ? ? ? 442 GLY A C 1
< ATOM 3313 O O . GLY A 1 462 ? 25.575 24.019 19.130 1.00 33.72 ? ? ? ? ? ? 442 GLY A O 1
< ATOM 3314 N N . TRP A 1 463 ? 27.145 22.902 17.941 1.00 29.94 ? ? ? ? ? ? 443 TRP A N 1
< ATOM 3315 C CA . TRP A 1 463 ? 27.395 21.873 18.945 1.00 30.36 ? ? ? ? ? ? 443 TRP A CA 1
< ATOM 3316 C C . TRP A 1 463 ? 28.815 21.864 19.522 1.00 30.11 ? ? ? ? ? ? 443 TRP A C 1
< ATOM 3317 O O . TRP A 1 463 ? 29.731 22.496 18.993 1.00 29.86 ? ? ? ? ? ? 443 TRP A O 1
< ATOM 3318 C CB . TRP A 1 463 ? 27.132 20.497 18.303 1.00 30.55 ? ? ? ? ? ? 443 TRP A CB 1
< ATOM 3319 C CG . TRP A 1 463 ? 25.735 20.271 17.757 1.00 31.60 ? ? ? ? ? ? 443 TRP A CG 1
< ATOM 3320 C CD1 . TRP A 1 463 ? 24.759 19.493 18.320 1.00 31.02 ? ? ? ? ? ? 443 TRP A CD1 1
< ATOM 3321 C CD2 . TRP A 1 463 ? 25.170 20.791 16.534 1.00 31.03 ? ? ? ? ? ? 443 TRP A CD2 1
< ATOM 3322 N NE1 . TRP A 1 463 ? 23.632 19.496 17.532 1.00 32.71 ? ? ? ? ? ? 443 TRP A NE1 1
< ATOM 3323 C CE2 . TRP A 1 463 ? 23.853 20.284 16.433 1.00 32.53 ? ? ? ? ? ? 443 TRP A CE2 1
< ATOM 3324 C CE3 . TRP A 1 463 ? 25.647 21.631 15.521 1.00 30.25 ? ? ? ? ? ? 443 TRP A CE3 1
< ATOM 3325 C CZ2 . TRP A 1 463 ? 23.008 20.590 15.353 1.00 32.79 ? ? ? ? ? ? 443 TRP A CZ2 1
< ATOM 3326 C CZ3 . TRP A 1 463 ? 24.804 21.935 14.447 1.00 29.80 ? ? ? ? ? ? 443 TRP A CZ3 1
< ATOM 3327 C CH2 . TRP A 1 463 ? 23.501 21.416 14.374 1.00 33.76 ? ? ? ? ? ? 443 TRP A CH2 1
< ATOM 3328 N N . ASN A 1 464 ? 28.998 21.143 20.627 1.00 31.05 ? ? ? ? ? ? 444 ASN A N 1
< ATOM 3329 C CA . ASN A 1 464 ? 30.334 20.995 21.209 1.00 31.35 ? ? ? ? ? ? 444 ASN A CA 1
< ATOM 3330 C C . ASN A 1 464 ? 30.531 19.521 21.567 1.00 32.28 ? ? ? ? ? ? 444 ASN A C 1
< ATOM 3331 O O . ASN A 1 464 ? 29.761 18.680 21.106 1.00 31.67 ? ? ? ? ? ? 444 ASN A O 1
< ATOM 3332 C CB . ASN A 1 464 ? 30.556 21.887 22.439 1.00 31.81 ? ? ? ? ? ? 444 ASN A CB 1
< ATOM 3333 C CG . ASN A 1 464 ? 29.476 21.737 23.481 1.00 34.15 ? ? ? ? ? ? 444 ASN A CG 1
< ATOM 3334 O OD1 . ASN A 1 464 ? 28.953 20.646 23.709 1.00 35.77 ? ? ? ? ? ? 444 ASN A OD1 1
< ATOM 3335 N ND2 . ASN A 1 464 ? 29.146 22.842 24.144 1.00 37.99 ? ? ? ? ? ? 444 ASN A ND2 1
< ATOM 3336 N N . GLY A 1 465 ? 31.549 19.231 22.379 1.00 33.88 ? ? ? ? ? ? 445 GLY A N 1
< ATOM 3337 C CA . GLY A 1 465 ? 31.874 17.858 22.751 1.00 35.56 ? ? ? ? ? ? 445 GLY A CA 1
< ATOM 3338 C C . GLY A 1 465 ? 30.821 17.031 23.471 1.00 37.96 ? ? ? ? ? ? 445 GLY A C 1
< ATOM 3339 O O . GLY A 1 465 ? 30.887 15.793 23.466 1.00 38.62 ? ? ? ? ? ? 445 GLY A O 1
< ATOM 3340 N N . THR A 1 466 ? 29.858 17.689 24.108 1.00 37.79 ? ? ? ? ? ? 446 THR A N 1
< ATOM 3341 C CA . THR A 1 466 ? 28.803 16.952 24.804 1.00 39.07 ? ? ? ? ? ? 446 THR A CA 1
< ATOM 3342 C C . THR A 1 466 ? 27.941 16.251 23.768 1.00 39.15 ? ? ? ? ? ? 446 THR A C 1
< ATOM 3343 O O . THR A 1 466 ? 27.180 15.335 24.090 1.00 39.23 ? ? ? ? ? ? 446 THR A O 1
< ATOM 3344 C CB . THR A 1 466 ? 27.882 17.890 25.608 1.00 40.68 ? ? ? ? ? ? 446 THR A CB 1
< ATOM 3345 O OG1 . THR A 1 466 ? 27.249 18.816 24.714 1.00 41.44 ? ? ? ? ? ? 446 THR A OG1 1
< ATOM 3346 C CG2 . THR A 1 466 ? 28.679 18.664 26.652 1.00 41.16 ? ? ? ? ? ? 446 THR A CG2 1
< ATOM 3347 N N . GLY A 1 467 ? 28.055 16.697 22.522 1.00 38.46 ? ? ? ? ? ? 447 GLY A N 1
< ATOM 3348 C CA . GLY A 1 467 ? 27.254 16.124 21.460 1.00 38.09 ? ? ? ? ? ? 447 GLY A CA 1
< ATOM 3349 C C . GLY A 1 467 ? 25.940 16.864 21.357 1.00 37.00 ? ? ? ? ? ? 447 GLY A C 1
< ATOM 3350 O O . GLY A 1 467 ? 25.129 16.601 20.471 1.00 37.26 ? ? ? ? ? ? 447 GLY A O 1
< ATOM 3351 N N . LYS A 1 468 ? 25.730 17.796 22.281 1.00 36.84 ? ? ? ? ? ? 448 LYS A N 1
< ATOM 3352 C CA . LYS A 1 468 ? 24.518 18.607 22.310 1.00 36.80 ? ? ? ? ? ? 448 LYS A CA 1
< ATOM 3353 C C . LYS A 1 468 ? 24.829 20.033 21.853 1.00 36.69 ? ? ? ? ? ? 448 LYS A C 1
< ATOM 3354 O O . LYS A 1 468 ? 25.986 20.444 21.774 1.00 32.63 ? ? ? ? ? ? 448 LYS A O 1
< ATOM 3355 C CB . LYS A 1 468 ? 23.942 18.662 23.723 1.00 40.42 ? ? ? ? ? ? 448 LYS A CB 1
< ATOM 3356 C CG . LYS A 1 468 ? 23.349 17.354 24.209 1.00 46.29 ? ? ? ? ? ? 448 LYS A CG 1
< ATOM 3357 C CD . LYS A 1 468 ? 22.972 17.431 25.687 1.00 49.27 ? ? ? ? ? ? 448 LYS A CD 1
< ATOM 3358 C CE . LYS A 1 468 ? 22.214 16.180 26.122 1.00 50.98 ? ? ? ? ? ? 448 LYS A CE 1
< ATOM 3359 N NZ . LYS A 1 468 ? 22.937 14.925 25.741 1.00 50.38 ? ? ? ? ? ? 448 LYS A NZ 1
< ATOM 3360 N N . ARG A 1 469 ? 23.775 20.782 21.572 1.00 36.49 ? ? ? ? ? ? 449 ARG A N 1
< ATOM 3361 C CA . ARG A 1 469 ? 23.913 22.158 21.120 1.00 38.22 ? ? ? ? ? ? 449 ARG A CA 1
< ATOM 3362 C C . ARG A 1 469 ? 24.330 23.085 22.244 1.00 36.99 ? ? ? ? ? ? 449 ARG A C 1
< ATOM 3363 O O . ARG A 1 469 ? 23.987 22.873 23.405 1.00 37.11 ? ? ? ? ? ? 449 ARG A O 1
< ATOM 3364 C CB . ARG A 1 469 ? 22.589 22.637 20.534 1.00 41.19 ? ? ? ? ? ? 449 ARG A CB 1
< ATOM 3365 C CG . ARG A 1 469 ? 22.005 21.653 19.549 1.00 46.80 ? ? ? ? ? ? 449 ARG A CG 1
< ATOM 3366 C CD . ARG A 1 469 ? 21.264 22.364 18.451 1.00 50.92 ? ? ? ? ? ? 449 ARG A CD 1
< ATOM 3367 N NE . ARG A 1 469 ? 21.985 23.557 18.024 1.00 51.82 ? ? ? ? ? ? 449 ARG A NE 1
< ATOM 3368 C CZ . ARG A 1 469 ? 21.793 24.156 16.854 1.00 53.33 ? ? ? ? ? ? 449 ARG A CZ 1
< ATOM 3369 N NH1 . ARG A 1 469 ? 20.908 23.664 15.994 1.00 53.26 ? ? ? ? ? ? 449 ARG A NH1 1
< ATOM 3370 N NH2 . ARG A 1 469 ? 22.473 25.247 16.552 1.00 53.28 ? ? ? ? ? ? 449 ARG A NH2 1
< ATOM 3371 N N . ILE A 1 470 ? 25.084 24.120 21.895 1.00 35.37 ? ? ? ? ? ? 450 ILE A N 1
< ATOM 3372 C CA . ILE A 1 470 ? 25.524 25.100 22.871 1.00 32.95 ? ? ? ? ? ? 450 ILE A CA 1
< ATOM 3373 C C . ILE A 1 470 ? 24.245 25.797 23.346 1.00 33.31 ? ? ? ? ? ? 450 ILE A C 1
< ATOM 3374 O O . ILE A 1 470 ? 23.345 26.040 22.550 1.00 33.04 ? ? ? ? ? ? 450 ILE A O 1
< ATOM 3375 C CB . ILE A 1 470 ? 26.497 26.092 22.192 1.00 32.17 ? ? ? ? ? ? 450 ILE A CB 1
< ATOM 3376 C CG1 . ILE A 1 470 ? 27.736 25.310 21.727 1.00 32.28 ? ? ? ? ? ? 450 ILE A CG1 1
< ATOM 3377 C CG2 . ILE A 1 470 ? 26.859 27.229 23.140 1.00 31.63 ? ? ? ? ? ? 450 ILE A CG2 1
< ATOM 3378 C CD1 . ILE A 1 470 ? 28.618 26.027 20.725 1.00 32.14 ? ? ? ? ? ? 450 ILE A CD1 1
< ATOM 3379 N N . SER A 1 471 ? 24.142 26.119 24.630 1.00 36.44 ? ? ? ? ? ? 451 SER A N 1
< ATOM 3380 C CA . SER A 1 471 ? 22.908 26.751 25.101 1.00 39.17 ? ? ? ? ? ? 451 SER A CA 1
< ATOM 3381 C C . SER A 1 471 ? 22.735 28.159 24.552 1.00 40.86 ? ? ? ? ? ? 451 SER A C 1
< ATOM 3382 O O . SER A 1 471 ? 23.714 28.876 24.360 1.00 41.66 ? ? ? ? ? ? 451 SER A O 1
< ATOM 3383 C CB . SER A 1 471 ? 22.871 26.807 26.627 1.00 40.19 ? ? ? ? ? ? 451 SER A CB 1
< ATOM 3384 O OG . SER A 1 471 ? 23.676 27.857 27.116 1.00 42.45 ? ? ? ? ? ? 451 SER A OG 1
< ATOM 3385 N N . ILE A 1 472 ? 21.487 28.552 24.307 1.00 42.17 ? ? ? ? ? ? 452 ILE A N 1
< ATOM 3386 C CA . ILE A 1 472 ? 21.206 29.883 23.794 1.00 43.53 ? ? ? ? ? ? 452 ILE A CA 1
< ATOM 3387 C C . ILE A 1 472 ? 21.541 30.922 24.863 1.00 43.87 ? ? ? ? ? ? 452 ILE A C 1
< ATOM 3388 O O . ILE A 1 472 ? 21.829 32.078 24.553 1.00 43.50 ? ? ? ? ? ? 452 ILE A O 1
< ATOM 3389 C CB . ILE A 1 472 ? 19.737 30.019 23.368 1.00 46.29 ? ? ? ? ? ? 452 ILE A CB 1
< ATOM 3390 C CG1 . ILE A 1 472 ? 19.485 31.438 22.847 1.00 48.38 ? ? ? ? ? ? 452 ILE A CG1 1
< ATOM 3391 C CG2 . ILE A 1 472 ? 18.819 29.653 24.525 1.00 46.56 ? ? ? ? ? ? 452 ILE A CG2 1
< ATOM 3392 C CD1 . ILE A 1 472 ? 18.086 31.666 22.284 1.00 52.37 ? ? ? ? ? ? 452 ILE A CD1 1
< ATOM 3393 N N . LYS A 1 473 ? 21.503 30.511 26.126 1.00 42.46 ? ? ? ? ? ? 453 LYS A N 1
< ATOM 3394 C CA . LYS A 1 473 ? 21.860 31.427 27.202 1.00 43.12 ? ? ? ? ? ? 453 LYS A CA 1
< ATOM 3395 C C . LYS A 1 473 ? 23.316 31.846 27.000 1.00 40.49 ? ? ? ? ? ? 453 LYS A C 1
< ATOM 3396 O O . LYS A 1 473 ? 23.656 33.025 27.094 1.00 38.09 ? ? ? ? ? ? 453 LYS A O 1
< ATOM 3397 C CB . LYS A 1 473 ? 21.713 30.752 28.568 1.00 45.21 ? ? ? ? ? ? 453 LYS A CB 1
< ATOM 3398 C CG . LYS A 1 473 ? 22.370 31.534 29.708 1.00 49.27 ? ? ? ? ? ? 453 LYS A CG 1
< ATOM 3399 C CD . LYS A 1 473 ? 22.294 30.782 31.039 1.00 52.43 ? ? ? ? ? ? 453 LYS A CD 1
< ATOM 3400 C CE . LYS A 1 473 ? 23.228 31.399 32.079 1.00 54.50 ? ? ? ? ? ? 453 LYS A CE 1
< ATOM 3401 N NZ . LYS A 1 473 ? 22.898 32.827 32.357 1.00 55.46 ? ? ? ? ? ? 453 LYS A NZ 1
< ATOM 3402 N N . ASP A 1 474 ? 24.181 30.876 26.724 1.00 38.20 ? ? ? ? ? ? 454 ASP A N 1
< ATOM 3403 C CA . ASP A 1 474 ? 25.595 31.186 26.510 1.00 38.04 ? ? ? ? ? ? 454 ASP A CA 1
< ATOM 3404 C C . ASP A 1 474 ? 25.811 31.975 25.215 1.00 36.42 ? ? ? ? ? ? 454 ASP A C 1
< ATOM 3405 O O . ASP A 1 474 ? 26.598 32.922 25.180 1.00 37.06 ? ? ? ? ? ? 454 ASP A O 1
< ATOM 3406 C CB . ASP A 1 474 ? 26.443 29.903 26.486 1.00 37.99 ? ? ? ? ? ? 454 ASP A CB 1
< ATOM 3407 C CG . ASP A 1 474 ? 26.650 29.304 27.873 1.00 40.09 ? ? ? ? ? ? 454 ASP A CG 1
< ATOM 3408 O OD1 . ASP A 1 474 ? 26.880 30.072 28.838 1.00 37.04 ? ? ? ? ? ? 454 ASP A OD1 1
< ATOM 3409 O OD2 . ASP A 1 474 ? 26.603 28.058 27.996 1.00 40.65 ? ? ? ? ? ? 454 ASP A OD2 1
< ATOM 3410 N N . THR A 1 475 ? 25.111 31.593 24.155 1.00 35.12 ? ? ? ? ? ? 455 THR A N 1
< ATOM 3411 C CA . THR A 1 475 ? 25.251 32.279 22.876 1.00 33.87 ? ? ? ? ? ? 455 THR A CA 1
< ATOM 3412 C C . THR A 1 475 ? 24.794 33.734 22.991 1.00 33.34 ? ? ? ? ? ? 455 THR A C 1
< ATOM 3413 O O . THR A 1 475 ? 25.430 34.639 22.450 1.00 30.83 ? ? ? ? ? ? 455 THR A O 1
< ATOM 3414 C CB . THR A 1 475 ? 24.452 31.555 21.797 1.00 35.07 ? ? ? ? ? ? 455 THR A CB 1
< ATOM 3415 O OG1 . THR A 1 475 ? 24.988 30.235 21.637 1.00 35.08 ? ? ? ? ? ? 455 THR A OG1 1
< ATOM 3416 C CG2 . THR A 1 475 ? 24.538 32.291 20.475 1.00 33.19 ? ? ? ? ? ? 455 THR A CG2 1
< ATOM 3417 N N . ARG A 1 476 ? 23.689 33.966 23.688 1.00 33.02 ? ? ? ? ? ? 456 ARG A N 1
< ATOM 3418 C CA . ARG A 1 476 ? 23.220 35.337 23.877 1.00 34.85 ? ? ? ? ? ? 456 ARG A CA 1
< ATOM 3419 C C . ARG A 1 476 ? 24.243 36.107 24.728 1.00 34.64 ? ? ? ? ? ? 456 ARG A C 1
< ATOM 3420 O O . ARG A 1 476 ? 24.483 37.298 24.515 1.00 34.12 ? ? ? ? ? ? 456 ARG A O 1
< ATOM 3421 C CB . ARG A 1 476 ? 21.850 35.339 24.554 1.00 38.65 ? ? ? ? ? ? 456 ARG A CB 1
< ATOM 3422 C CG . ARG A 1 476 ? 20.729 34.899 23.632 1.00 42.57 ? ? ? ? ? ? 456 ARG A CG 1
< ATOM 3423 C CD . ARG A 1 476 ? 19.355 35.020 24.298 1.00 48.17 ? ? ? ? ? ? 456 ARG A CD 1
< ATOM 3424 N NE . ARG A 1 476 ? 18.262 34.692 23.382 1.00 50.79 ? ? ? ? ? ? 456 ARG A NE 1
< ATOM 3425 C CZ . ARG A 1 476 ? 17.996 35.356 22.258 1.00 54.62 ? ? ? ? ? ? 456 ARG A CZ 1
< ATOM 3426 N NH1 . ARG A 1 476 ? 18.742 36.397 21.895 1.00 56.85 ? ? ? ? ? ? 456 ARG A NH1 1
< ATOM 3427 N NH2 . ARG A 1 476 ? 16.981 34.979 21.490 1.00 56.25 ? ? ? ? ? ? 456 ARG A NH2 1
< ATOM 3428 N N . GLY A 1 477 ? 24.848 35.421 25.694 1.00 32.68 ? ? ? ? ? ? 457 GLY A N 1
< ATOM 3429 C CA . GLY A 1 477 ? 25.843 36.059 26.534 1.00 32.62 ? ? ? ? ? ? 457 GLY A CA 1
< ATOM 3430 C C . GLY A 1 477 ? 27.060 36.448 25.710 1.00 32.14 ? ? ? ? ? ? 457 GLY A C 1
< ATOM 3431 O O . GLY A 1 477 ? 27.700 37.467 25.964 1.00 31.53 ? ? ? ? ? ? 457 GLY A O 1
< ATOM 3432 N N . ILE A 1 478 ? 27.372 35.619 24.720 1.00 31.02 ? ? ? ? ? ? 458 ILE A N 1
< ATOM 3433 C CA . ILE A 1 478 ? 28.509 35.848 23.830 1.00 29.05 ? ? ? ? ? ? 458 ILE A CA 1
< ATOM 3434 C C . ILE A 1 478 ? 28.245 37.039 22.912 1.00 28.18 ? ? ? ? ? ? 458 ILE A C 1
< ATOM 3435 O O . ILE A 1 478 ? 29.112 37.897 22.724 1.00 28.19 ? ? ? ? ? ? 458 ILE A O 1
< ATOM 3436 C CB . ILE A 1 478 ? 28.789 34.567 23.014 1.00 30.26 ? ? ? ? ? ? 458 ILE A CB 1
< ATOM 3437 C CG1 . ILE A 1 478 ? 29.502 33.562 23.919 1.00 31.75 ? ? ? ? ? ? 458 ILE A CG1 1
< ATOM 3438 C CG2 . ILE A 1 478 ? 29.612 34.875 21.760 1.00 28.44 ? ? ? ? ? ? 458 ILE A CG2 1
< ATOM 3439 C CD1 . ILE A 1 478 ? 29.675 32.214 23.302 1.00 30.59 ? ? ? ? ? ? 458 ILE A CD1 1
< ATOM 3440 N N . ILE A 1 479 ? 27.050 37.095 22.339 1.00 27.68 ? ? ? ? ? ? 459 ILE A N 1
< ATOM 3441 C CA . ILE A 1 479 ? 26.693 38.221 21.480 1.00 29.40 ? ? ? ? ? ? 459 ILE A CA 1
< ATOM 3442 C C . ILE A 1 479 ? 26.738 39.516 22.317 1.00 30.06 ? ? ? ? ? ? 459 ILE A C 1
< ATOM 3443 O O . ILE A 1 479 ? 27.225 40.543 21.848 1.00 27.52 ? ? ? ? ? ? 459 ILE A O 1
< ATOM 3444 C CB . ILE A 1 479 ? 25.268 38.028 20.859 1.00 29.81 ? ? ? ? ? ? 459 ILE A CB 1
< ATOM 3445 C CG1 . ILE A 1 479 ? 25.245 36.769 19.977 1.00 29.25 ? ? ? ? ? ? 459 ILE A CG1 1
< ATOM 3446 C CG2 . ILE A 1 479 ? 24.866 39.265 20.039 1.00 29.05 ? ? ? ? ? ? 459 ILE A CG2 1
< ATOM 3447 C CD1 . ILE A 1 479 ? 26.269 36.760 18.819 1.00 29.77 ? ? ? ? ? ? 459 ILE A CD1 1
< ATOM 3448 N N . ASP A 1 480 ? 26.241 39.463 23.559 1.00 29.90 ? ? ? ? ? ? 460 ASP A N 1
< ATOM 3449 C CA . ASP A 1 480 ? 26.256 40.644 24.427 1.00 30.74 ? ? ? ? ? ? 460 ASP A CA 1
< ATOM 3450 C C . ASP A 1 480 ? 27.683 41.108 24.705 1.00 28.56 ? ? ? ? ? ? 460 ASP A C 1
< ATOM 3451 O O . ASP A 1 480 ? 27.960 42.308 24.701 1.00 27.61 ? ? ? ? ? ? 460 ASP A O 1
< ATOM 3452 C CB . ASP A 1 480 ? 25.596 40.374 25.792 1.00 33.37 ? ? ? ? ? ? 460 ASP A CB 1
< ATOM 3453 C CG . ASP A 1 480 ? 24.091 40.181 25.711 1.00 37.02 ? ? ? ? ? ? 460 ASP A CG 1
< ATOM 3454 O OD1 . ASP A 1 480 ? 23.462 40.562 24.707 1.00 39.00 ? ? ? ? ? ? 460 ASP A OD1 1
< ATOM 3455 O OD2 . ASP A 1 480 ? 23.531 39.637 26.689 1.00 41.29 ? ? ? ? ? ? 460 ASP A OD2 1
< ATOM 3456 N N . ALA A 1 481 ? 28.582 40.156 24.950 1.00 28.03 ? ? ? ? ? ? 461 ALA A N 1
< ATOM 3457 C CA . ALA A 1 481 ? 29.978 40.465 25.260 1.00 27.76 ? ? ? ? ? ? 461 ALA A CA 1
< ATOM 3458 C C . ALA A 1 481 ? 30.675 41.074 24.060 1.00 27.71 ? ? ? ? ? ? 461 ALA A C 1
< ATOM 3459 O O . ALA A 1 481 ? 31.587 41.908 24.206 1.00 27.41 ? ? ? ? ? ? 461 ALA A O 1
< ATOM 3460 C CB . ALA A 1 481 ? 30.707 39.213 25.711 1.00 28.47 ? ? ? ? ? ? 461 ALA A CB 1
< ATOM 3461 N N . ILE A 1 482 ? 30.259 40.642 22.873 1.00 25.67 ? ? ? ? ? ? 462 ILE A N 1
< ATOM 3462 C CA . ILE A 1 482 ? 30.816 41.179 21.641 1.00 25.02 ? ? ? ? ? ? 462 ILE A CA 1
< ATOM 3463 C C . ILE A 1 482 ? 30.354 42.625 21.493 1.00 25.12 ? ? ? ? ? ? 462 ILE A C 1
< ATOM 3464 O O . ILE A 1 482 ? 31.161 43.536 21.303 1.00 25.57 ? ? ? ? ? ? 462 ILE A O 1
< ATOM 3465 C CB . ILE A 1 482 ? 30.348 40.351 20.406 1.00 24.24 ? ? ? ? ? ? 462 ILE A CB 1
< ATOM 3466 C CG1 . ILE A 1 482 ? 31.089 39.011 20.377 1.00 24.57 ? ? ? ? ? ? 462 ILE A CG1 1
< ATOM 3467 C CG2 . ILE A 1 482 ? 30.615 41.118 19.116 1.00 21.66 ? ? ? ? ? ? 462 ILE A CG2 1
< ATOM 3468 C CD1 . ILE A 1 482 ? 30.516 38.020 19.401 1.00 25.54 ? ? ? ? ? ? 462 ILE A CD1 1
< ATOM 3469 N N . LEU A 1 483 ? 29.053 42.843 21.601 1.00 26.25 ? ? ? ? ? ? 463 LEU A N 1
< ATOM 3470 C CA . LEU A 1 483 ? 28.524 44.185 21.443 1.00 28.60 ? ? ? ? ? ? 463 LEU A CA 1
< ATOM 3471 C C . LEU A 1 483 ? 28.934 45.158 22.554 1.00 31.54 ? ? ? ? ? ? 463 LEU A C 1
< ATOM 3472 O O . LEU A 1 483 ? 29.134 46.346 22.278 1.00 30.23 ? ? ? ? ? ? 463 LEU A O 1
< ATOM 3473 C CB . LEU A 1 483 ? 26.997 44.139 21.308 1.00 29.23 ? ? ? ? ? ? 463 LEU A CB 1
< ATOM 3474 C CG . LEU A 1 483 ? 26.487 43.310 20.121 1.00 27.95 ? ? ? ? ? ? 463 LEU A CG 1
< ATOM 3475 C CD1 . LEU A 1 483 ? 24.981 43.229 20.169 1.00 28.34 ? ? ? ? ? ? 463 LEU A CD1 1
< ATOM 3476 C CD2 . LEU A 1 483 ? 26.938 43.948 18.810 1.00 29.83 ? ? ? ? ? ? 463 LEU A CD2 1
< ATOM 3477 N N . ASP A 1 484 ? 29.095 44.695 23.795 1.00 31.02 ? ? ? ? ? ? 464 ASP A N 1
< ATOM 3478 C CA . ASP A 1 484 ? 29.477 45.662 24.822 1.00 32.31 ? ? ? ? ? ? 464 ASP A CA 1
< ATOM 3479 C C . ASP A 1 484 ? 30.983 45.809 25.011 1.00 32.13 ? ? ? ? ? ? 464 ASP A C 1
< ATOM 3480 O O . ASP A 1 484 ? 31.445 46.604 25.837 1.00 30.79 ? ? ? ? ? ? 464 ASP A O 1
< ATOM 3481 C CB . ASP A 1 484 ? 28.753 45.397 26.160 1.00 32.41 ? ? ? ? ? ? 464 ASP A CB 1
< ATOM 3482 C CG . ASP A 1 484 ? 29.232 44.145 26.880 1.00 34.82 ? ? ? ? ? ? 464 ASP A CG 1
< ATOM 3483 O OD1 . ASP A 1 484 ? 30.375 43.697 26.671 1.00 36.65 ? ? ? ? ? ? 464 ASP A OD1 1
< ATOM 3484 O OD2 . ASP A 1 484 ? 28.448 43.625 27.700 1.00 35.77 ? ? ? ? ? ? 464 ASP A OD2 1
< ATOM 3485 N N . GLY A 1 485 ? 31.741 45.060 24.211 1.00 29.28 ? ? ? ? ? ? 465 GLY A N 1
< ATOM 3486 C CA . GLY A 1 485 ? 33.190 45.128 24.245 1.00 30.20 ? ? ? ? ? ? 465 GLY A CA 1
< ATOM 3487 C C . GLY A 1 485 ? 33.894 44.395 25.372 1.00 30.55 ? ? ? ? ? ? 465 GLY A C 1
< ATOM 3488 O O . GLY A 1 485 ? 35.125 44.475 25.488 1.00 30.43 ? ? ? ? ? ? 465 GLY A O 1
< ATOM 3489 N N . SER A 1 486 ? 33.139 43.677 26.197 1.00 31.86 ? ? ? ? ? ? 466 SER A N 1
< ATOM 3490 C CA . SER A 1 486 ? 33.750 42.966 27.316 1.00 32.49 ? ? ? ? ? ? 466 SER A CA 1
< ATOM 3491 C C . SER A 1 486 ? 34.695 41.877 26.814 1.00 33.17 ? ? ? ? ? ? 466 SER A C 1
< ATOM 3492 O O . SER A 1 486 ? 35.694 41.559 27.460 1.00 32.31 ? ? ? ? ? ? 466 SER A O 1
< ATOM 3493 C CB . SER A 1 486 ? 32.668 42.389 28.252 1.00 34.88 ? ? ? ? ? ? 466 SER A CB 1
< ATOM 3494 O OG . SER A 1 486 ? 32.026 41.245 27.713 1.00 38.86 ? ? ? ? ? ? 466 SER A OG 1
< ATOM 3495 N N . ILE A 1 487 ? 34.407 41.318 25.644 1.00 31.09 ? ? ? ? ? ? 467 ILE A N 1
< ATOM 3496 C CA . ILE A 1 487 ? 35.290 40.294 25.116 1.00 30.19 ? ? ? ? ? ? 467 ILE A CA 1
< ATOM 3497 C C . ILE A 1 487 ? 36.683 40.875 24.834 1.00 29.00 ? ? ? ? ? ? 467 ILE A C 1
< ATOM 3498 O O . ILE A 1 487 ? 37.693 40.174 24.899 1.00 26.93 ? ? ? ? ? ? 467 ILE A O 1
< ATOM 3499 C CB . ILE A 1 487 ? 34.681 39.645 23.832 1.00 29.20 ? ? ? ? ? ? 467 ILE A CB 1
< ATOM 3500 C CG1 . ILE A 1 487 ? 35.588 38.522 23.336 1.00 29.47 ? ? ? ? ? ? 467 ILE A CG1 1
< ATOM 3501 C CG2 . ILE A 1 487 ? 34.457 40.703 22.746 1.00 30.52 ? ? ? ? ? ? 467 ILE A CG2 1
< ATOM 3502 C CD1 . ILE A 1 487 ? 34.843 37.513 22.461 1.00 28.00 ? ? ? ? ? ? 467 ILE A CD1 1
< ATOM 3503 N N . GLU A 1 488 ? 36.743 42.175 24.555 1.00 30.66 ? ? ? ? ? ? 468 GLU A N 1
< ATOM 3504 C CA . GLU A 1 488 ? 38.018 42.807 24.255 1.00 32.49 ? ? ? ? ? ? 468 GLU A CA 1
< ATOM 3505 C C . GLU A 1 488 ? 38.860 42.990 25.516 1.00 35.14 ? ? ? ? ? ? 468 GLU A C 1
< ATOM 3506 O O . GLU A 1 488 ? 40.064 43.211 25.438 1.00 36.17 ? ? ? ? ? ? 468 GLU A O 1
< ATOM 3507 C CB . GLU A 1 488 ? 37.785 44.150 23.542 1.00 33.56 ? ? ? ? ? ? 468 GLU A CB 1
< ATOM 3508 C CG . GLU A 1 488 ? 37.228 43.984 22.119 1.00 34.07 ? ? ? ? ? ? 468 GLU A CG 1
< ATOM 3509 C CD . GLU A 1 488 ? 38.106 43.091 21.249 1.00 38.65 ? ? ? ? ? ? 468 GLU A CD 1
< ATOM 3510 O OE1 . GLU A 1 488 ? 39.310 43.414 21.084 1.00 39.36 ? ? ? ? ? ? 468 GLU A OE1 1
< ATOM 3511 O OE2 . GLU A 1 488 ? 37.600 42.064 20.734 1.00 35.26 ? ? ? ? ? ? 468 GLU A OE2 1
< ATOM 3512 N N . LYS A 1 489 ? 38.220 42.862 26.672 1.00 35.61 ? ? ? ? ? ? 469 LYS A N 1
< ATOM 3513 C CA . LYS A 1 489 ? 38.898 43.008 27.955 1.00 38.32 ? ? ? ? ? ? 469 LYS A CA 1
< ATOM 3514 C C . LYS A 1 489 ? 39.324 41.657 28.530 1.00 36.81 ? ? ? ? ? ? 469 LYS A C 1
< ATOM 3515 O O . LYS A 1 489 ? 40.067 41.605 29.500 1.00 37.46 ? ? ? ? ? ? 469 LYS A O 1
< ATOM 3516 C CB . LYS A 1 489 ? 37.969 43.690 28.963 1.00 38.22 ? ? ? ? ? ? 469 LYS A CB 1
< ATOM 3517 C CG . LYS A 1 489 ? 37.566 45.106 28.593 1.00 43.17 ? ? ? ? ? ? 469 LYS A CG 1
< ATOM 3518 C CD . LYS A 1 489 ? 36.468 45.596 29.527 1.00 47.45 ? ? ? ? ? ? 469 LYS A CD 1
< ATOM 3519 C CE . LYS A 1 489 ? 35.948 46.967 29.122 1.00 50.49 ? ? ? ? ? ? 469 LYS A CE 1
< ATOM 3520 N NZ . LYS A 1 489 ? 34.737 47.357 29.917 1.00 53.01 ? ? ? ? ? ? 469 LYS A NZ 1
< ATOM 3521 N N . ALA A 1 490 ? 38.872 40.569 27.918 1.00 35.51 ? ? ? ? ? ? 470 ALA A N 1
< ATOM 3522 C CA . ALA A 1 490 ? 39.181 39.228 28.419 1.00 35.87 ? ? ? ? ? ? 470 ALA A CA 1
< ATOM 3523 C C . ALA A 1 490 ? 40.603 38.734 28.197 1.00 34.89 ? ? ? ? ? ? 470 ALA A C 1
< ATOM 3524 O O . ALA A 1 490 ? 41.278 39.145 27.251 1.00 34.75 ? ? ? ? ? ? 470 ALA A O 1
< ATOM 3525 C CB . ALA A 1 490 ? 38.205 38.218 27.810 1.00 34.14 ? ? ? ? ? ? 470 ALA A CB 1
< ATOM 3526 N N . GLU A 1 491 ? 41.055 37.845 29.081 1.00 36.23 ? ? ? ? ? ? 471 GLU A N 1
< ATOM 3527 C CA . GLU A 1 491 ? 42.376 37.243 28.921 1.00 36.56 ? ? ? ? ? ? 471 GLU A CA 1
< ATOM 3528 C C . GLU A 1 491 ? 42.153 36.286 27.745 1.00 35.49 ? ? ? ? ? ? 471 GLU A C 1
< ATOM 3529 O O . GLU A 1 491 ? 41.131 35.613 27.693 1.00 34.48 ? ? ? ? ? ? 471 GLU A O 1
< ATOM 3530 C CB . GLU A 1 491 ? 42.784 36.457 30.172 1.00 39.01 ? ? ? ? ? ? 471 GLU A CB 1
< ATOM 3531 C CG . GLU A 1 491 ? 43.969 35.512 29.920 1.00 46.16 ? ? ? ? ? ? 471 GLU A CG 1
< ATOM 3532 C CD . GLU A 1 491 ? 44.579 34.936 31.198 1.00 50.61 ? ? ? ? ? ? 471 GLU A CD 1
< ATOM 3533 O OE1 . GLU A 1 491 ? 43.819 34.614 32.148 1.00 52.53 ? ? ? ? ? ? 471 GLU A OE1 1
< ATOM 3534 O OE2 . GLU A 1 491 ? 45.824 34.794 31.238 1.00 52.80 ? ? ? ? ? ? 471 GLU A OE2 1
< ATOM 3535 N N . MET A 1 492 ? 43.097 36.225 26.815 1.00 34.12 ? ? ? ? ? ? 472 MET A N 1
< ATOM 3536 C CA . MET A 1 492 ? 42.931 35.383 25.642 1.00 35.89 ? ? ? ? ? ? 472 MET A CA 1
< ATOM 3537 C C . MET A 1 492 ? 43.867 34.192 25.570 1.00 35.39 ? ? ? ? ? ? 472 MET A C 1
< ATOM 3538 O O . MET A 1 492 ? 45.013 34.253 26.005 1.00 35.56 ? ? ? ? ? ? 472 MET A O 1
< ATOM 3539 C CB . MET A 1 492 ? 43.131 36.211 24.362 1.00 36.21 ? ? ? ? ? ? 472 MET A CB 1
< ATOM 3540 C CG . MET A 1 492 ? 42.257 37.466 24.235 1.00 37.63 ? ? ? ? ? ? 472 MET A CG 1
< ATOM 3541 S SD . MET A 1 492 ? 40.500 37.088 24.177 1.00 40.65 ? ? ? ? ? ? 472 MET A SD 1
< ATOM 3542 C CE . MET A 1 492 ? 40.364 36.385 22.569 1.00 39.40 ? ? ? ? ? ? 472 MET A CE 1
< ATOM 3543 N N . GLY A 1 493 ? 43.355 33.107 25.005 1.00 34.39 ? ? ? ? ? ? 473 GLY A N 1
< ATOM 3544 C CA . GLY A 1 493 ? 44.153 31.918 24.794 1.00 32.32 ? ? ? ? ? ? 473 GLY A CA 1
< ATOM 3545 C C . GLY A 1 493 ? 44.117 31.702 23.286 1.00 33.68 ? ? ? ? ? ? 473 GLY A C 1
< ATOM 3546 O O . GLY A 1 493 ? 43.530 32.509 22.554 1.00 31.89 ? ? ? ? ? ? 473 GLY A O 1
< ATOM 3547 N N . GLU A 1 494 ? 44.745 30.634 22.810 1.00 31.64 ? ? ? ? ? ? 474 GLU A N 1
< ATOM 3548 C CA . GLU A 1 494 ? 44.734 30.337 21.391 1.00 31.98 ? ? ? ? ? ? 474 GLU A CA 1
< ATOM 3549 C C . GLU A 1 494 ? 44.474 28.861 21.116 1.00 31.60 ? ? ? ? ? ? 474 GLU A C 1
< ATOM 3550 O O . GLU A 1 494 ? 45.168 27.974 21.627 1.00 31.05 ? ? ? ? ? ? 474 GLU A O 1
< ATOM 3551 C CB . GLU A 1 494 ? 46.044 30.748 20.718 1.00 33.95 ? ? ? ? ? ? 474 GLU A CB 1
< ATOM 3552 C CG . GLU A 1 494 ? 46.016 30.461 19.220 1.00 39.75 ? ? ? ? ? ? 474 GLU A CG 1
< ATOM 3553 C CD . GLU A 1 494 ? 47.245 30.941 18.487 1.00 43.55 ? ? ? ? ? ? 474 GLU A CD 1
< ATOM 3554 O OE1 . GLU A 1 494 ? 47.464 32.170 18.442 1.00 48.24 ? ? ? ? ? ? 474 GLU A OE1 1
< ATOM 3555 O OE2 . GLU A 1 494 ? 47.995 30.086 17.954 1.00 46.85 ? ? ? ? ? ? 474 GLU A OE2 1
< ATOM 3556 N N . LEU A 1 495 ? 43.462 28.607 20.304 1.00 28.05 ? ? ? ? ? ? 475 LEU A N 1
< ATOM 3557 C CA . LEU A 1 495 ? 43.102 27.247 19.938 1.00 28.20 ? ? ? ? ? ? 475 LEU A CA 1
< ATOM 3558 C C . LEU A 1 495 ? 44.051 26.753 18.840 1.00 28.59 ? ? ? ? ? ? 475 LEU A C 1
< ATOM 3559 O O . LEU A 1 495 ? 44.251 27.434 17.834 1.00 28.30 ? ? ? ? ? ? 475 LEU A O 1
< ATOM 3560 C CB . LEU A 1 495 ? 41.656 27.221 19.435 1.00 26.67 ? ? ? ? ? ? 475 LEU A CB 1
< ATOM 3561 C CG . LEU A 1 495 ? 41.074 25.828 19.184 1.00 29.52 ? ? ? ? ? ? 475 LEU A CG 1
< ATOM 3562 C CD1 . LEU A 1 495 ? 40.747 25.175 20.523 1.00 27.67 ? ? ? ? ? ? 475 LEU A CD1 1
< ATOM 3563 C CD2 . LEU A 1 495 ? 39.817 25.941 18.322 1.00 26.62 ? ? ? ? ? ? 475 LEU A CD2 1
< ATOM 3564 N N . PRO A 1 496 ? 44.640 25.548 19.011 1.00 29.49 ? ? ? ? ? ? 476 PRO A N 1
< ATOM 3565 C CA . PRO A 1 496 ? 45.566 24.972 18.027 1.00 29.12 ? ? ? ? ? ? 476 PRO A CA 1
< ATOM 3566 C C . PRO A 1 496 ? 44.867 24.612 16.711 1.00 27.01 ? ? ? ? ? ? 476 PRO A C 1
< ATOM 3567 O O . PRO A 1 496 ? 43.637 24.549 16.654 1.00 26.43 ? ? ? ? ? ? 476 PRO A O 1
< ATOM 3568 C CB . PRO A 1 496 ? 46.092 23.706 18.724 1.00 32.53 ? ? ? ? ? ? 476 PRO A CB 1
< ATOM 3569 C CG . PRO A 1 496 ? 45.757 23.903 20.175 1.00 33.18 ? ? ? ? ? ? 476 PRO A CG 1
< ATOM 3570 C CD . PRO A 1 496 ? 44.456 24.638 20.155 1.00 30.54 ? ? ? ? ? ? 476 PRO A CD 1
< ATOM 3571 N N . ILE A 1 497 ? 45.672 24.339 15.681 1.00 26.89 ? ? ? ? ? ? 477 ILE A N 1
< ATOM 3572 C CA . ILE A 1 497 ? 45.189 23.959 14.344 1.00 26.80 ? ? ? ? ? ? 477 ILE A CA 1
< ATOM 3573 C C . ILE A 1 497 ? 44.539 25.138 13.606 1.00 27.16 ? ? ? ? ? ? 477 ILE A C 1
< ATOM 3574 O O . ILE A 1 497 ? 44.977 25.520 12.516 1.00 26.38 ? ? ? ? ? ? 477 ILE A O 1
< ATOM 3575 C CB . ILE A 1 497 ? 44.189 22.777 14.407 1.00 27.87 ? ? ? ? ? ? 477 ILE A CB 1
< ATOM 3576 C CG1 . ILE A 1 497 ? 44.890 21.528 14.969 1.00 28.05 ? ? ? ? ? ? 477 ILE A CG1 1
< ATOM 3577 C CG2 . ILE A 1 497 ? 43.691 22.453 13.002 1.00 26.59 ? ? ? ? ? ? 477 ILE A CG2 1
< ATOM 3578 C CD1 . ILE A 1 497 ? 43.978 20.328 15.175 1.00 28.85 ? ? ? ? ? ? 477 ILE A CD1 1
< ATOM 3579 N N . PHE A 1 498 ? 43.491 25.704 14.189 1.00 26.03 ? ? ? ? ? ? 478 PHE A N 1
< ATOM 3580 C CA . PHE A 1 498 ? 42.827 26.853 13.570 1.00 25.47 ? ? ? ? ? ? 478 PHE A CA 1
< ATOM 3581 C C . PHE A 1 498 ? 43.507 28.150 13.987 1.00 25.35 ? ? ? ? ? ? 478 PHE A C 1
< ATOM 3582 O O . PHE A 1 498 ? 43.324 29.195 13.349 1.00 28.18 ? ? ? ? ? ? 478 PHE A O 1
< ATOM 3583 C CB . PHE A 1 498 ? 41.350 26.889 13.978 1.00 26.59 ? ? ? ? ? ? 478 PHE A CB 1
< ATOM 3584 C CG . PHE A 1 498 ? 40.548 25.755 13.400 1.00 27.14 ? ? ? ? ? ? 478 PHE A CG 1
< ATOM 3585 C CD1 . PHE A 1 498 ? 40.653 24.464 13.927 1.00 28.07 ? ? ? ? ? ? 478 PHE A CD1 1
< ATOM 3586 C CD2 . PHE A 1 498 ? 39.756 25.959 12.271 1.00 27.55 ? ? ? ? ? ? 478 PHE A CD2 1
< ATOM 3587 C CE1 . PHE A 1 498 ? 39.974 23.389 13.331 1.00 27.36 ? ? ? ? ? ? 478 PHE A CE1 1
< ATOM 3588 C CE2 . PHE A 1 498 ? 39.072 24.894 11.662 1.00 28.84 ? ? ? ? ? ? 478 PHE A CE2 1
< ATOM 3589 C CZ . PHE A 1 498 ? 39.188 23.601 12.199 1.00 29.09 ? ? ? ? ? ? 478 PHE A CZ 1
< ATOM 3590 N N . ASN A 1 499 ? 44.279 28.087 15.073 1.00 25.14 ? ? ? ? ? ? 479 ASN A N 1
< ATOM 3591 C CA . ASN A 1 499 ? 44.994 29.253 15.600 1.00 24.71 ? ? ? ? ? ? 479 ASN A CA 1
< ATOM 3592 C C . ASN A 1 499 ? 44.036 30.422 15.826 1.00 25.24 ? ? ? ? ? ? 479 ASN A C 1
< ATOM 3593 O O . ASN A 1 499 ? 44.271 31.556 15.386 1.00 24.75 ? ? ? ? ? ? 479 ASN A O 1
< ATOM 3594 C CB . ASN A 1 499 ? 46.108 29.613 14.637 1.00 27.44 ? ? ? ? ? ? 479 ASN A CB 1
< ATOM 3595 C CG . ASN A 1 499 ? 47.100 28.464 14.469 1.00 29.42 ? ? ? ? ? ? 479 ASN A CG 1
< ATOM 3596 O OD1 . ASN A 1 499 ? 47.397 28.029 13.359 1.00 34.38 ? ? ? ? ? ? 479 ASN A OD1 1
< ATOM 3597 N ND2 . ASN A 1 499 ? 47.603 27.964 15.585 1.00 32.58 ? ? ? ? ? ? 479 ASN A ND2 1
< ATOM 3598 N N . LEU A 1 500 ? 42.954 30.117 16.530 1.00 25.11 ? ? ? ? ? ? 480 LEU A N 1
< ATOM 3599 C CA . LEU A 1 500 ? 41.918 31.096 16.845 1.00 24.48 ? ? ? ? ? ? 480 LEU A CA 1
< ATOM 3600 C C . LEU A 1 500 ? 42.083 31.660 18.247 1.00 24.53 ? ? ? ? ? ? 480 LEU A C 1
< ATOM 3601 O O . LEU A 1 500 ? 42.269 30.904 19.198 1.00 25.95 ? ? ? ? ? ? 480 LEU A O 1
< ATOM 3602 C CB . LEU A 1 500 ? 40.548 30.432 16.721 1.00 23.89 ? ? ? ? ? ? 480 LEU A CB 1
< ATOM 3603 C CG . LEU A 1 500 ? 40.176 30.086 15.277 1.00 24.92 ? ? ? ? ? ? 480 LEU A CG 1
< ATOM 3604 C CD1 . LEU A 1 500 ? 38.907 29.243 15.261 1.00 24.52 ? ? ? ? ? ? 480 LEU A CD1 1
< ATOM 3605 C CD2 . LEU A 1 500 ? 39.973 31.385 14.490 1.00 24.24 ? ? ? ? ? ? 480 LEU A CD2 1
< ATOM 3606 N N . ALA A 1 501 ? 42.013 32.987 18.380 1.00 25.05 ? ? ? ? ? ? 481 ALA A N 1
< ATOM 3607 C CA . ALA A 1 501 ? 42.136 33.634 19.689 1.00 24.49 ? ? ? ? ? ? 481 ALA A CA 1
< ATOM 3608 C C . ALA A 1 501 ? 40.800 33.459 20.416 1.00 25.98 ? ? ? ? ? ? 481 ALA A C 1
< ATOM 3609 O O . ALA A 1 501 ? 39.740 33.819 19.878 1.00 24.45 ? ? ? ? ? ? 481 ALA A O 1
< ATOM 3610 C CB . ALA A 1 501 ? 42.456 35.143 19.514 1.00 26.07 ? ? ? ? ? ? 481 ALA A CB 1
< ATOM 3611 N N . ILE A 1 502 ? 40.826 32.885 21.619 1.00 24.44 ? ? ? ? ? ? 482 ILE A N 1
< ATOM 3612 C CA . ILE A 1 502 ? 39.584 32.679 22.353 1.00 24.42 ? ? ? ? ? ? 482 ILE A CA 1
< ATOM 3613 C C . ILE A 1 502 ? 39.683 33.231 23.772 1.00 27.02 ? ? ? ? ? ? 482 ILE A C 1
< ATOM 3614 O O . ILE A 1 502 ? 40.746 33.147 24.398 1.00 26.76 ? ? ? ? ? ? 482 ILE A O 1
< ATOM 3615 C CB . ILE A 1 502 ? 39.238 31.175 22.448 1.00 26.09 ? ? ? ? ? ? 482 ILE A CB 1
< ATOM 3616 C CG1 . ILE A 1 502 ? 40.396 30.428 23.111 1.00 27.34 ? ? ? ? ? ? 482 ILE A CG1 1
< ATOM 3617 C CG2 . ILE A 1 502 ? 38.949 30.596 21.043 1.00 24.05 ? ? ? ? ? ? 482 ILE A CG2 1
< ATOM 3618 C CD1 . ILE A 1 502 ? 40.113 28.925 23.304 1.00 28.56 ? ? ? ? ? ? 482 ILE A CD1 1
< ATOM 3619 N N . PRO A 1 503 ? 38.581 33.807 24.295 1.00 27.28 ? ? ? ? ? ? 483 PRO A N 1
< ATOM 3620 C CA . PRO A 1 503 ? 38.574 34.364 25.656 1.00 29.06 ? ? ? ? ? ? 483 PRO A CA 1
< ATOM 3621 C C . PRO A 1 503 ? 38.502 33.244 26.705 1.00 31.07 ? ? ? ? ? ? 483 PRO A C 1
< ATOM 3622 O O . PRO A 1 503 ? 37.864 32.211 26.477 1.00 30.98 ? ? ? ? ? ? 483 PRO A O 1
< ATOM 3623 C CB . PRO A 1 503 ? 37.329 35.248 25.660 1.00 29.05 ? ? ? ? ? ? 483 PRO A CB 1
< ATOM 3624 C CG . PRO A 1 503 ? 36.384 34.479 24.770 1.00 28.96 ? ? ? ? ? ? 483 PRO A CG 1
< ATOM 3625 C CD . PRO A 1 503 ? 37.300 34.074 23.613 1.00 27.62 ? ? ? ? ? ? 483 PRO A CD 1
< ATOM 3626 N N . LYS A 1 504 ? 39.172 33.454 27.839 1.00 32.13 ? ? ? ? ? ? 484 LYS A N 1
< ATOM 3627 C CA . LYS A 1 504 ? 39.195 32.477 28.931 1.00 34.98 ? ? ? ? ? ? 484 LYS A CA 1
< ATOM 3628 C C . LYS A 1 504 ? 37.905 32.566 29.737 1.00 35.49 ? ? ? ? ? ? 484 LYS A C 1
< ATOM 3629 O O . LYS A 1 504 ? 37.461 31.588 30.346 1.00 37.37 ? ? ? ? ? ? 484 LYS A O 1
< ATOM 3630 C CB . LYS A 1 504 ? 40.359 32.764 29.876 1.00 37.72 ? ? ? ? ? ? 484 LYS A CB 1
< ATOM 3631 C CG . LYS A 1 504 ? 41.720 32.899 29.233 1.00 41.54 ? ? ? ? ? ? 484 LYS A CG 1
< ATOM 3632 C CD . LYS A 1 504 ? 42.320 31.566 28.920 1.00 42.71 ? ? ? ? ? ? 484 LYS A CD 1
< ATOM 3633 C CE . LYS A 1 504 ? 43.832 31.658 28.984 1.00 44.15 ? ? ? ? ? ? 484 LYS A CE 1
< ATOM 3634 N NZ . LYS A 1 504 ? 44.464 30.385 28.559 1.00 47.77 ? ? ? ? ? ? 484 LYS A NZ 1
< ATOM 3635 N N . ALA A 1 505 ? 37.309 33.753 29.750 1.00 34.02 ? ? ? ? ? ? 485 ALA A N 1
< ATOM 3636 C CA . ALA A 1 505 ? 36.085 33.975 30.491 1.00 32.92 ? ? ? ? ? ? 485 ALA A CA 1
< ATOM 3637 C C . ALA A 1 505 ? 35.324 35.170 29.929 1.00 33.85 ? ? ? ? ? ? 485 ALA A C 1
< ATOM 3638 O O . ALA A 1 505 ? 35.914 36.058 29.315 1.00 33.78 ? ? ? ? ? ? 485 ALA A O 1
< ATOM 3639 C CB . ALA A 1 505 ? 36.420 34.221 31.962 1.00 35.94 ? ? ? ? ? ? 485 ALA A CB 1
< ATOM 3640 N N . LEU A 1 506 ? 34.013 35.183 30.140 1.00 32.42 ? ? ? ? ? ? 486 LEU A N 1
< ATOM 3641 C CA . LEU A 1 506 ? 33.160 36.275 29.672 1.00 34.41 ? ? ? ? ? ? 486 LEU A CA 1
< ATOM 3642 C C . LEU A 1 506 ? 32.000 36.437 30.624 1.00 35.15 ? ? ? ? ? ? 486 LEU A C 1
< ATOM 3643 O O . LEU A 1 506 ? 31.454 35.452 31.107 1.00 34.57 ? ? ? ? ? ? 486 LEU A O 1
< ATOM 3644 C CB . LEU A 1 506 ? 32.578 35.985 28.287 1.00 30.19 ? ? ? ? ? ? 486 LEU A CB 1
< ATOM 3645 C CG . LEU A 1 506 ? 33.515 35.971 27.078 1.00 31.19 ? ? ? ? ? ? 486 LEU A CG 1
< ATOM 3646 C CD1 . LEU A 1 506 ? 32.759 35.449 25.847 1.00 29.47 ? ? ? ? ? ? 486 LEU A CD1 1
< ATOM 3647 C CD2 . LEU A 1 506 ? 34.039 37.377 26.834 1.00 29.24 ? ? ? ? ? ? 486 LEU A CD2 1
< ATOM 3648 N N . PRO A 1 507 ? 31.602 37.687 30.898 1.00 37.79 ? ? ? ? ? ? 487 PRO A N 1
< ATOM 3649 C CA . PRO A 1 507 ? 30.478 37.946 31.801 1.00 38.41 ? ? ? ? ? ? 487 PRO A CA 1
< ATOM 3650 C C . PRO A 1 507 ? 29.252 37.208 31.278 1.00 38.94 ? ? ? ? ? ? 487 PRO A C 1
< ATOM 3651 O O . PRO A 1 507 ? 28.997 37.204 30.080 1.00 39.64 ? ? ? ? ? ? 487 PRO A O 1
< ATOM 3652 C CB . PRO A 1 507 ? 30.303 39.463 31.711 1.00 38.49 ? ? ? ? ? ? 487 PRO A CB 1
< ATOM 3653 C CG . PRO A 1 507 ? 31.704 39.942 31.442 1.00 40.33 ? ? ? ? ? ? 487 PRO A CG 1
< ATOM 3654 C CD . PRO A 1 507 ? 32.209 38.945 30.423 1.00 36.97 ? ? ? ? ? ? 487 PRO A CD 1
< ATOM 3655 N N . GLY A 1 508 ? 28.505 36.574 32.172 1.00 39.54 ? ? ? ? ? ? 488 GLY A N 1
< ATOM 3656 C CA . GLY A 1 508 ? 27.305 35.861 31.767 1.00 38.75 ? ? ? ? ? ? 488 GLY A CA 1
< ATOM 3657 C C . GLY A 1 508 ? 27.462 34.630 30.889 1.00 38.92 ? ? ? ? ? ? 488 GLY A C 1
< ATOM 3658 O O . GLY A 1 508 ? 26.470 34.140 30.337 1.00 40.02 ? ? ? ? ? ? 488 GLY A O 1
< ATOM 3659 N N . VAL A 1 509 ? 28.685 34.124 30.755 1.00 37.94 ? ? ? ? ? ? 489 VAL A N 1
< ATOM 3660 C CA . VAL A 1 509 ? 28.935 32.938 29.934 1.00 37.52 ? ? ? ? ? ? 489 VAL A CA 1
< ATOM 3661 C C . VAL A 1 509 ? 29.674 31.866 30.741 1.00 37.26 ? ? ? ? ? ? 489 VAL A C 1
< ATOM 3662 O O . VAL A 1 509 ? 30.560 32.182 31.535 1.00 37.27 ? ? ? ? ? ? 489 VAL A O 1
< ATOM 3663 C CB . VAL A 1 509 ? 29.804 33.288 28.679 1.00 37.75 ? ? ? ? ? ? 489 VAL A CB 1
< ATOM 3664 C CG1 . VAL A 1 509 ? 29.965 32.063 27.794 1.00 35.01 ? ? ? ? ? ? 489 VAL A CG1 1
< ATOM 3665 C CG2 . VAL A 1 509 ? 29.164 34.436 27.892 1.00 37.19 ? ? ? ? ? ? 489 VAL A CG2 1
< ATOM 3666 N N . ASP A 1 510 ? 29.305 30.602 30.530 1.00 37.82 ? ? ? ? ? ? 490 ASP A N 1
< ATOM 3667 C CA . ASP A 1 510 ? 29.950 29.483 31.220 1.00 36.17 ? ? ? ? ? ? 490 ASP A CA 1
< ATOM 3668 C C . ASP A 1 510 ? 31.392 29.374 30.721 1.00 36.47 ? ? ? ? ? ? 490 ASP A C 1
< ATOM 3669 O O . ASP A 1 510 ? 31.632 29.034 29.567 1.00 35.85 ? ? ? ? ? ? 490 ASP A O 1
< ATOM 3670 C CB . ASP A 1 510 ? 29.211 28.176 30.921 1.00 35.91 ? ? ? ? ? ? 490 ASP A CB 1
< ATOM 3671 C CG . ASP A 1 510 ? 29.764 26.990 31.710 1.00 37.17 ? ? ? ? ? ? 490 ASP A CG 1
< ATOM 3672 O OD1 . ASP A 1 510 ? 30.810 27.136 32.373 1.00 37.62 ? ? ? ? ? ? 490 ASP A OD1 1
< ATOM 3673 O OD2 . ASP A 1 510 ? 29.148 25.907 31.656 1.00 40.30 ? ? ? ? ? ? 490 ASP A OD2 1
< ATOM 3674 N N . PRO A 1 511 ? 32.373 29.636 31.593 1.00 37.90 ? ? ? ? ? ? 491 PRO A N 1
< ATOM 3675 C CA . PRO A 1 511 ? 33.773 29.556 31.171 1.00 39.40 ? ? ? ? ? ? 491 PRO A CA 1
< ATOM 3676 C C . PRO A 1 511 ? 34.191 28.149 30.756 1.00 38.95 ? ? ? ? ? ? 491 PRO A C 1
< ATOM 3677 O O . PRO A 1 511 ? 35.199 27.977 30.067 1.00 39.05 ? ? ? ? ? ? 491 PRO A O 1
< ATOM 3678 C CB . PRO A 1 511 ? 34.529 30.044 32.405 1.00 39.46 ? ? ? ? ? ? 491 PRO A CB 1
< ATOM 3679 C CG . PRO A 1 511 ? 33.690 29.505 33.516 1.00 39.78 ? ? ? ? ? ? 491 PRO A CG 1
< ATOM 3680 C CD . PRO A 1 511 ? 32.273 29.798 33.057 1.00 39.41 ? ? ? ? ? ? 491 PRO A CD 1
< ATOM 3681 N N . ALA A 1 512 ? 33.407 27.154 31.167 1.00 39.48 ? ? ? ? ? ? 492 ALA A N 1
< ATOM 3682 C CA . ALA A 1 512 ? 33.706 25.758 30.853 1.00 39.91 ? ? ? ? ? ? 492 ALA A CA 1
< ATOM 3683 C C . ALA A 1 512 ? 33.459 25.363 29.398 1.00 39.75 ? ? ? ? ? ? 492 ALA A C 1
< ATOM 3684 O O . ALA A 1 512 ? 33.859 24.271 28.982 1.00 37.34 ? ? ? ? ? ? 492 ALA A O 1
< ATOM 3685 C CB . ALA A 1 512 ? 32.909 24.826 31.786 1.00 41.65 ? ? ? ? ? ? 492 ALA A CB 1
< ATOM 3686 N N . ILE A 1 513 ? 32.807 26.232 28.621 1.00 37.32 ? ? ? ? ? ? 493 ILE A N 1
< ATOM 3687 C CA . ILE A 1 513 ? 32.538 25.914 27.216 1.00 36.62 ? ? ? ? ? ? 493 ILE A CA 1
< ATOM 3688 C C . ILE A 1 513 ? 33.328 26.768 26.223 1.00 35.85 ? ? ? ? ? ? 493 ILE A C 1
< ATOM 3689 O O . ILE A 1 513 ? 33.302 26.505 25.015 1.00 33.51 ? ? ? ? ? ? 493 ILE A O 1
< ATOM 3690 C CB . ILE A 1 513 ? 31.044 26.078 26.857 1.00 37.43 ? ? ? ? ? ? 493 ILE A CB 1
< ATOM 3691 C CG1 . ILE A 1 513 ? 30.631 27.550 26.996 1.00 39.32 ? ? ? ? ? ? 493 ILE A CG1 1
< ATOM 3692 C CG2 . ILE A 1 513 ? 30.196 25.173 27.735 1.00 38.58 ? ? ? ? ? ? 493 ILE A CG2 1
< ATOM 3693 C CD1 . ILE A 1 513 ? 29.589 27.998 25.988 1.00 38.49 ? ? ? ? ? ? 493 ILE A CD1 1
< ATOM 3694 N N . LEU A 1 514 ? 34.043 27.767 26.729 1.00 34.68 ? ? ? ? ? ? 494 LEU A N 1
< ATOM 3695 C CA . LEU A 1 514 ? 34.792 28.668 25.859 1.00 33.23 ? ? ? ? ? ? 494 LEU A CA 1
< ATOM 3696 C C . LEU A 1 514 ? 35.897 27.990 25.056 1.00 32.39 ? ? ? ? ? ? 494 LEU A C 1
< ATOM 3697 O O . LEU A 1 514 ? 36.139 28.363 23.917 1.00 30.87 ? ? ? ? ? ? 494 LEU A O 1
< ATOM 3698 C CB . LEU A 1 514 ? 35.333 29.853 26.664 1.00 33.61 ? ? ? ? ? ? 494 LEU A CB 1
< ATOM 3699 C CG . LEU A 1 514 ? 34.204 30.745 27.213 1.00 33.93 ? ? ? ? ? ? 494 LEU A CG 1
< ATOM 3700 C CD1 . LEU A 1 514 ? 34.813 31.857 28.055 1.00 34.09 ? ? ? ? ? ? 494 LEU A CD1 1
< ATOM 3701 C CD2 . LEU A 1 514 ? 33.376 31.328 26.065 1.00 34.70 ? ? ? ? ? ? 494 LEU A CD2 1
< ATOM 3702 N N . ASP A 1 515 ? 36.583 27.012 25.639 1.00 30.88 ? ? ? ? ? ? 495 ASP A N 1
< ATOM 3703 C CA . ASP A 1 515 ? 37.600 26.285 24.882 1.00 31.45 ? ? ? ? ? ? 495 ASP A CA 1
< ATOM 3704 C C . ASP A 1 515 ? 36.815 25.040 24.461 1.00 32.81 ? ? ? ? ? ? 495 ASP A C 1
< ATOM 3705 O O . ASP A 1 515 ? 36.317 24.297 25.304 1.00 36.19 ? ? ? ? ? ? 495 ASP A O 1
< ATOM 3706 C CB . ASP A 1 515 ? 38.796 25.922 25.771 1.00 33.67 ? ? ? ? ? ? 495 ASP A CB 1
< ATOM 3707 C CG . ASP A 1 515 ? 39.890 25.208 25.006 1.00 30.71 ? ? ? ? ? ? 495 ASP A CG 1
< ATOM 3708 O OD1 . ASP A 1 515 ? 39.556 24.404 24.111 1.00 32.10 ? ? ? ? ? ? 495 ASP A OD1 1
< ATOM 3709 O OD2 . ASP A 1 515 ? 41.080 25.443 25.298 1.00 32.63 ? ? ? ? ? ? 495 ASP A OD2 1
< ATOM 3710 N N . PRO A 1 516 ? 36.665 24.813 23.146 1.00 32.54 ? ? ? ? ? ? 496 PRO A N 1
< ATOM 3711 C CA . PRO A 1 516 ? 35.905 23.650 22.669 1.00 30.95 ? ? ? ? ? ? 496 PRO A CA 1
< ATOM 3712 C C . PRO A 1 516 ? 36.426 22.293 23.135 1.00 32.70 ? ? ? ? ? ? 496 PRO A C 1
< ATOM 3713 O O . PRO A 1 516 ? 35.690 21.303 23.136 1.00 32.23 ? ? ? ? ? ? 496 PRO A O 1
< ATOM 3714 C CB . PRO A 1 516 ? 35.948 23.815 21.151 1.00 30.38 ? ? ? ? ? ? 496 PRO A CB 1
< ATOM 3715 C CG . PRO A 1 516 ? 37.277 24.491 20.923 1.00 29.59 ? ? ? ? ? ? 496 PRO A CG 1
< ATOM 3716 C CD . PRO A 1 516 ? 37.334 25.513 22.030 1.00 31.28 ? ? ? ? ? ? 496 PRO A CD 1
< ATOM 3717 N N . ARG A 1 517 ? 37.693 22.250 23.529 1.00 32.32 ? ? ? ? ? ? 497 ARG A N 1
< ATOM 3718 C CA . ARG A 1 517 ? 38.289 21.000 23.994 1.00 32.24 ? ? ? ? ? ? 497 ARG A CA 1
< ATOM 3719 C C . ARG A 1 517 ? 37.742 20.578 25.349 1.00 34.93 ? ? ? ? ? ? 497 ARG A C 1
< ATOM 3720 O O . ARG A 1 517 ? 37.667 19.386 25.658 1.00 33.41 ? ? ? ? ? ? 497 ARG A O 1
< ATOM 3721 C CB . ARG A 1 517 ? 39.811 21.143 24.082 1.00 32.24 ? ? ? ? ? ? 497 ARG A CB 1
< ATOM 3722 C CG . ARG A 1 517 ? 40.487 21.277 22.728 1.00 30.16 ? ? ? ? ? ? 497 ARG A CG 1
< ATOM 3723 C CD . ARG A 1 517 ? 41.956 21.642 22.841 1.00 32.49 ? ? ? ? ? ? 497 ARG A CD 1
< ATOM 3724 N NE . ARG A 1 517 ? 42.153 23.002 23.342 1.00 29.44 ? ? ? ? ? ? 497 ARG A NE 1
< ATOM 3725 C CZ . ARG A 1 517 ? 43.341 23.591 23.431 1.00 29.74 ? ? ? ? ? ? 497 ARG A CZ 1
< ATOM 3726 N NH1 . ARG A 1 517 ? 44.432 22.940 23.058 1.00 28.69 ? ? ? ? ? ? 497 ARG A NH1 1
< ATOM 3727 N NH2 . ARG A 1 517 ? 43.442 24.838 23.875 1.00 29.55 ? ? ? ? ? ? 497 ARG A NH2 1
< ATOM 3728 N N . ASP A 1 518 ? 37.340 21.549 26.160 1.00 35.64 ? ? ? ? ? ? 498 ASP A N 1
< ATOM 3729 C CA . ASP A 1 518 ? 36.859 21.232 27.492 1.00 36.53 ? ? ? ? ? ? 498 ASP A CA 1
< ATOM 3730 C C . ASP A 1 518 ? 35.545 20.477 27.554 1.00 37.32 ? ? ? ? ? ? 498 ASP A C 1
< ATOM 3731 O O . ASP A 1 518 ? 35.227 19.887 28.586 1.00 40.05 ? ? ? ? ? ? 498 ASP A O 1
< ATOM 3732 C CB . ASP A 1 518 ? 36.779 22.499 28.344 1.00 36.45 ? ? ? ? ? ? 498 ASP A CB 1
< ATOM 3733 C CG . ASP A 1 518 ? 38.140 23.116 28.596 1.00 37.38 ? ? ? ? ? ? 498 ASP A CG 1
< ATOM 3734 O OD1 . ASP A 1 518 ? 39.169 22.470 28.309 1.00 38.30 ? ? ? ? ? ? 498 ASP A OD1 1
< ATOM 3735 O OD2 . ASP A 1 518 ? 38.185 24.257 29.096 1.00 40.18 ? ? ? ? ? ? 498 ASP A OD2 1
< ATOM 3736 N N . THR A 1 519 ? 34.778 20.471 26.470 1.00 34.11 ? ? ? ? ? ? 499 THR A N 1
< ATOM 3737 C CA . THR A 1 519 ? 33.513 19.747 26.486 1.00 34.56 ? ? ? ? ? ? 499 THR A CA 1
< ATOM 3738 C C . THR A 1 519 ? 33.658 18.275 26.067 1.00 34.41 ? ? ? ? ? ? 499 THR A C 1
< ATOM 3739 O O . THR A 1 519 ? 32.663 17.555 25.961 1.00 35.17 ? ? ? ? ? ? 499 THR A O 1
< ATOM 3740 C CB . THR A 1 519 ? 32.472 20.408 25.577 1.00 34.35 ? ? ? ? ? ? 499 THR A CB 1
< ATOM 3741 O OG1 . THR A 1 519 ? 33.067 20.664 24.299 1.00 33.55 ? ? ? ? ? ? 499 THR A OG1 1
< ATOM 3742 C CG2 . THR A 1 519 ? 31.950 21.697 26.203 1.00 35.23 ? ? ? ? ? ? 499 THR A CG2 1
< ATOM 3743 N N . TYR A 1 520 ? 34.889 17.840 25.812 1.00 31.96 ? ? ? ? ? ? 500 TYR A N 1
< ATOM 3744 C CA . TYR A 1 520 ? 35.152 16.443 25.448 1.00 32.29 ? ? ? ? ? ? 500 TYR A CA 1
< ATOM 3745 C C . TYR A 1 520 ? 35.764 15.737 26.657 1.00 33.94 ? ? ? ? ? ? 500 TYR A C 1
< ATOM 3746 O O . TYR A 1 520 ? 36.423 16.374 27.487 1.00 30.41 ? ? ? ? ? ? 500 TYR A O 1
< ATOM 3747 C CB . TYR A 1 520 ? 36.144 16.356 24.289 1.00 31.79 ? ? ? ? ? ? 500 TYR A CB 1
< ATOM 3748 C CG . TYR A 1 520 ? 35.558 16.689 22.931 1.00 32.62 ? ? ? ? ? ? 500 TYR A CG 1
< ATOM 3749 C CD1 . TYR A 1 520 ? 34.920 15.712 22.161 1.00 31.48 ? ? ? ? ? ? 500 TYR A CD1 1
< ATOM 3750 C CD2 . TYR A 1 520 ? 35.613 17.991 22.430 1.00 31.68 ? ? ? ? ? ? 500 TYR A CD2 1
< ATOM 3751 C CE1 . TYR A 1 520 ? 34.347 16.023 20.916 1.00 31.49 ? ? ? ? ? ? 500 TYR A CE1 1
< ATOM 3752 C CE2 . TYR A 1 520 ? 35.043 18.313 21.199 1.00 28.59 ? ? ? ? ? ? 500 TYR A CE2 1
< ATOM 3753 C CZ . TYR A 1 520 ? 34.412 17.331 20.448 1.00 30.62 ? ? ? ? ? ? 500 TYR A CZ 1
< ATOM 3754 O OH . TYR A 1 520 ? 33.805 17.660 19.254 1.00 28.09 ? ? ? ? ? ? 500 TYR A OH 1
< ATOM 3755 N N . ALA A 1 521 ? 35.548 14.429 26.761 1.00 34.20 ? ? ? ? ? ? 501 ALA A N 1
< ATOM 3756 C CA . ALA A 1 521 ? 36.116 13.672 27.874 1.00 35.64 ? ? ? ? ? ? 501 ALA A CA 1
< ATOM 3757 C C . ALA A 1 521 ? 37.624 13.783 27.762 1.00 35.69 ? ? ? ? ? ? 501 ALA A C 1
< ATOM 3758 O O . ALA A 1 521 ? 38.319 14.052 28.748 1.00 36.42 ? ? ? ? ? ? 501 ALA A O 1
< ATOM 3759 C CB . ALA A 1 521 ? 35.690 12.208 27.796 1.00 37.08 ? ? ? ? ? ? 501 ALA A CB 1
< ATOM 3760 N N . ASP A 1 522 ? 38.124 13.587 26.547 1.00 34.60 ? ? ? ? ? ? 502 ASP A N 1
< ATOM 3761 C CA . ASP A 1 522 ? 39.550 13.671 26.268 1.00 34.83 ? ? ? ? ? ? 502 ASP A CA 1
< ATOM 3762 C C . ASP A 1 522 ? 39.784 14.676 25.143 1.00 34.03 ? ? ? ? ? ? 502 ASP A C 1
< ATOM 3763 O O . ASP A 1 522 ? 39.015 14.722 24.186 1.00 31.64 ? ? ? ? ? ? 502 ASP A O 1
< ATOM 3764 C CB . ASP A 1 522 ? 40.074 12.300 25.849 1.00 36.12 ? ? ? ? ? ? 502 ASP A CB 1
< ATOM 3765 C CG . ASP A 1 522 ? 39.758 11.224 26.880 1.00 40.50 ? ? ? ? ? ? 502 ASP A CG 1
< ATOM 3766 O OD1 . ASP A 1 522 ? 40.062 11.450 28.071 1.00 40.31 ? ? ? ? ? ? 502 ASP A OD1 1
< ATOM 3767 O OD2 . ASP A 1 522 ? 39.213 10.163 26.504 1.00 39.47 ? ? ? ? ? ? 502 ASP A OD2 1
< ATOM 3768 N N . LYS A 1 523 ? 40.840 15.477 25.246 1.00 33.61 ? ? ? ? ? ? 503 LYS A N 1
< ATOM 3769 C CA . LYS A 1 523 ? 41.096 16.452 24.197 1.00 33.91 ? ? ? ? ? ? 503 LYS A CA 1
< ATOM 3770 C C . LYS A 1 523 ? 41.469 15.744 22.894 1.00 33.22 ? ? ? ? ? ? 503 LYS A C 1
< ATOM 3771 O O . LYS A 1 523 ? 41.353 16.322 21.812 1.00 30.01 ? ? ? ? ? ? 503 LYS A O 1
< ATOM 3772 C CB . LYS A 1 523 ? 42.188 17.453 24.621 1.00 36.17 ? ? ? ? ? ? 503 LYS A CB 1
< ATOM 3773 C CG . LYS A 1 523 ? 43.578 16.887 24.799 1.00 40.46 ? ? ? ? ? ? 503 LYS A CG 1
< ATOM 3774 C CD . LYS A 1 523 ? 44.554 17.996 25.186 1.00 42.71 ? ? ? ? ? ? 503 LYS A CD 1
< ATOM 3775 C CE . LYS A 1 523 ? 45.979 17.467 25.333 1.00 47.40 ? ? ? ? ? ? 503 LYS A CE 1
< ATOM 3776 N NZ . LYS A 1 523 ? 46.115 16.513 26.476 1.00 50.29 ? ? ? ? ? ? 503 LYS A NZ 1
< ATOM 3777 N N . ALA A 1 524 ? 41.897 14.482 22.991 1.00 30.28 ? ? ? ? ? ? 504 ALA A N 1
< ATOM 3778 C CA . ALA A 1 524 ? 42.245 13.731 21.784 1.00 29.31 ? ? ? ? ? ? 504 ALA A CA 1
< ATOM 3779 C C . ALA A 1 524 ? 41.008 13.581 20.891 1.00 26.68 ? ? ? ? ? ? 504 ALA A C 1
< ATOM 3780 O O . ALA A 1 524 ? 41.116 13.477 19.667 1.00 26.16 ? ? ? ? ? ? 504 ALA A O 1
< ATOM 3781 C CB . ALA A 1 524 ? 42.807 12.347 22.149 1.00 29.12 ? ? ? ? ? ? 504 ALA A CB 1
< ATOM 3782 N N . GLN A 1 525 ? 39.830 13.548 21.505 1.00 27.27 ? ? ? ? ? ? 505 GLN A N 1
< ATOM 3783 C CA . GLN A 1 525 ? 38.605 13.418 20.733 1.00 26.73 ? ? ? ? ? ? 505 GLN A CA 1
< ATOM 3784 C C . GLN A 1 525 ? 38.421 14.679 19.896 1.00 27.66 ? ? ? ? ? ? 505 GLN A C 1
< ATOM 3785 O O . GLN A 1 525 ? 38.044 14.614 18.728 1.00 27.29 ? ? ? ? ? ? 505 GLN A O 1
< ATOM 3786 C CB . GLN A 1 525 ? 37.401 13.267 21.642 1.00 27.22 ? ? ? ? ? ? 505 GLN A CB 1
< ATOM 3787 C CG . GLN A 1 525 ? 37.277 11.925 22.340 1.00 30.39 ? ? ? ? ? ? 505 GLN A CG 1
< ATOM 3788 C CD . GLN A 1 525 ? 36.125 11.954 23.310 1.00 31.43 ? ? ? ? ? ? 505 GLN A CD 1
< ATOM 3789 O OE1 . GLN A 1 525 ? 36.293 12.308 24.472 1.00 32.78 ? ? ? ? ? ? 505 GLN A OE1 1
< ATOM 3790 N NE2 . GLN A 1 525 ? 34.933 11.630 22.822 1.00 33.10 ? ? ? ? ? ? 505 GLN A NE2 1
< ATOM 3791 N N . TRP A 1 526 ? 38.666 15.828 20.519 1.00 28.11 ? ? ? ? ? ? 506 TRP A N 1
< ATOM 3792 C CA . TRP A 1 526 ? 38.537 17.099 19.822 1.00 28.51 ? ? ? ? ? ? 506 TRP A CA 1
< ATOM 3793 C C . TRP A 1 526 ? 39.564 17.123 18.690 1.00 27.87 ? ? ? ? ? ? 506 TRP A C 1
< ATOM 3794 O O . TRP A 1 526 ? 39.245 17.464 17.549 1.00 27.92 ? ? ? ? ? ? 506 TRP A O 1
< ATOM 3795 C CB . TRP A 1 526 ? 38.796 18.262 20.782 1.00 28.31 ? ? ? ? ? ? 506 TRP A CB 1
< ATOM 3796 C CG . TRP A 1 526 ? 38.827 19.595 20.075 1.00 26.53 ? ? ? ? ? ? 506 TRP A CG 1
< ATOM 3797 C CD1 . TRP A 1 526 ? 37.754 20.380 19.751 1.00 27.44 ? ? ? ? ? ? 506 TRP A CD1 1
< ATOM 3798 C CD2 . TRP A 1 526 ? 39.979 20.233 19.503 1.00 26.55 ? ? ? ? ? ? 506 TRP A CD2 1
< ATOM 3799 N NE1 . TRP A 1 526 ? 38.169 21.461 19.002 1.00 25.61 ? ? ? ? ? ? 506 TRP A NE1 1
< ATOM 3800 C CE2 . TRP A 1 526 ? 39.528 21.395 18.836 1.00 27.01 ? ? ? ? ? ? 506 TRP A CE2 1
< ATOM 3801 C CE3 . TRP A 1 526 ? 41.344 19.930 19.480 1.00 27.65 ? ? ? ? ? ? 506 TRP A CE3 1
< ATOM 3802 C CZ2 . TRP A 1 526 ? 40.398 22.257 18.159 1.00 28.60 ? ? ? ? ? ? 506 TRP A CZ2 1
< ATOM 3803 C CZ3 . TRP A 1 526 ? 42.210 20.785 18.806 1.00 30.62 ? ? ? ? ? ? 506 TRP A CZ3 1
< ATOM 3804 C CH2 . TRP A 1 526 ? 41.734 21.935 18.153 1.00 30.00 ? ? ? ? ? ? 506 TRP A CH2 1
< ATOM 3805 N N . GLN A 1 527 ? 40.795 16.744 19.017 1.00 28.52 ? ? ? ? ? ? 507 GLN A N 1
< ATOM 3806 C CA . GLN A 1 527 ? 41.896 16.717 18.059 1.00 28.94 ? ? ? ? ? ? 507 GLN A CA 1
< ATOM 3807 C C . GLN A 1 527 ? 41.538 15.958 16.778 1.00 29.41 ? ? ? ? ? ? 507 GLN A C 1
< ATOM 3808 O O . GLN A 1 527 ? 41.830 16.416 15.681 1.00 28.36 ? ? ? ? ? ? 507 GLN A O 1
< ATOM 3809 C CB . GLN A 1 527 ? 43.128 16.095 18.731 1.00 32.01 ? ? ? ? ? ? 507 GLN A CB 1
< ATOM 3810 C CG . GLN A 1 527 ? 44.413 16.039 17.901 1.00 37.46 ? ? ? ? ? ? 507 GLN A CG 1
< ATOM 3811 C CD . GLN A 1 527 ? 45.095 17.390 17.747 1.00 42.74 ? ? ? ? ? ? 507 GLN A CD 1
< ATOM 3812 O OE1 . GLN A 1 527 ? 45.117 18.201 18.677 1.00 44.62 ? ? ? ? ? ? 507 GLN A OE1 1
< ATOM 3813 N NE2 . GLN A 1 527 ? 45.678 17.629 16.572 1.00 43.21 ? ? ? ? ? ? 507 GLN A NE2 1
< ATOM 3814 N N . VAL A 1 528 ? 40.906 14.791 16.903 1.00 27.31 ? ? ? ? ? ? 508 VAL A N 1
< ATOM 3815 C CA . VAL A 1 528 ? 40.547 14.030 15.705 1.00 28.14 ? ? ? ? ? ? 508 VAL A CA 1
< ATOM 3816 C C . VAL A 1 528 ? 39.492 14.747 14.861 1.00 27.34 ? ? ? ? ? ? 508 VAL A C 1
< ATOM 3817 O O . VAL A 1 528 ? 39.596 14.816 13.628 1.00 25.04 ? ? ? ? ? ? 508 VAL A O 1
< ATOM 3818 C CB . VAL A 1 528 ? 40.018 12.611 16.080 1.00 28.55 ? ? ? ? ? ? 508 VAL A CB 1
< ATOM 3819 C CG1 . VAL A 1 528 ? 39.289 11.978 14.900 1.00 28.83 ? ? ? ? ? ? 508 VAL A CG1 1
< ATOM 3820 C CG2 . VAL A 1 528 ? 41.198 11.738 16.517 1.00 28.30 ? ? ? ? ? ? 508 VAL A CG2 1
< ATOM 3821 N N . LYS A 1 529 ? 38.469 15.264 15.524 1.00 25.13 ? ? ? ? ? ? 509 LYS A N 1
< ATOM 3822 C CA . LYS A 1 529 ? 37.412 15.954 14.810 1.00 27.30 ? ? ? ? ? ? 509 LYS A CA 1
< ATOM 3823 C C . LYS A 1 529 ? 37.935 17.259 14.196 1.00 25.46 ? ? ? ? ? ? 509 LYS A C 1
< ATOM 3824 O O . LYS A 1 529 ? 37.499 17.662 13.112 1.00 25.21 ? ? ? ? ? ? 509 LYS A O 1
< ATOM 3825 C CB . LYS A 1 529 ? 36.240 16.212 15.752 1.00 27.40 ? ? ? ? ? ? 509 LYS A CB 1
< ATOM 3826 C CG . LYS A 1 529 ? 35.590 14.908 16.243 1.00 31.11 ? ? ? ? ? ? 509 LYS A CG 1
< ATOM 3827 C CD . LYS A 1 529 ? 34.500 15.138 17.276 1.00 33.00 ? ? ? ? ? ? 509 LYS A CD 1
< ATOM 3828 C CE . LYS A 1 529 ? 33.123 15.340 16.647 1.00 36.35 ? ? ? ? ? ? 509 LYS A CE 1
< ATOM 3829 N NZ . LYS A 1 529 ? 32.101 15.724 17.689 1.00 34.46 ? ? ? ? ? ? 509 LYS A NZ 1
< ATOM 3830 N N . ALA A 1 530 ? 38.893 17.888 14.871 1.00 25.43 ? ? ? ? ? ? 510 ALA A N 1
< ATOM 3831 C CA . ALA A 1 530 ? 39.463 19.151 14.376 1.00 26.13 ? ? ? ? ? ? 510 ALA A CA 1
< ATOM 3832 C C . ALA A 1 530 ? 40.275 18.922 13.108 1.00 27.10 ? ? ? ? ? ? 510 ALA A C 1
< ATOM 3833 O O . ALA A 1 530 ? 40.244 19.731 12.178 1.00 25.16 ? ? ? ? ? ? 510 ALA A O 1
< ATOM 3834 C CB . ALA A 1 530 ? 40.335 19.787 15.442 1.00 24.80 ? ? ? ? ? ? 510 ALA A CB 1
< ATOM 3835 N N . GLU A 1 531 ? 41.015 17.818 13.062 1.00 26.78 ? ? ? ? ? ? 511 GLU A N 1
< ATOM 3836 C CA . GLU A 1 531 ? 41.812 17.530 11.874 1.00 27.85 ? ? ? ? ? ? 511 GLU A CA 1
< ATOM 3837 C C . GLU A 1 531 ? 40.868 17.271 10.707 1.00 26.46 ? ? ? ? ? ? 511 GLU A C 1
< ATOM 3838 O O . GLU A 1 531 ? 41.145 17.636 9.559 1.00 26.24 ? ? ? ? ? ? 511 GLU A O 1
< ATOM 3839 C CB . GLU A 1 531 ? 42.757 16.344 12.149 1.00 29.10 ? ? ? ? ? ? 511 GLU A CB 1
< ATOM 3840 C CG . GLU A 1 531 ? 43.940 16.798 13.013 1.00 34.28 ? ? ? ? ? ? 511 GLU A CG 1
< ATOM 3841 C CD . GLU A 1 531 ? 44.914 15.696 13.390 1.00 39.16 ? ? ? ? ? ? 511 GLU A CD 1
< ATOM 3842 O OE1 . GLU A 1 531 ? 44.992 14.676 12.674 1.00 43.76 ? ? ? ? ? ? 511 GLU A OE1 1
< ATOM 3843 O OE2 . GLU A 1 531 ? 45.625 15.871 14.404 1.00 44.40 ? ? ? ? ? ? 511 GLU A OE2 1
< ATOM 3844 N N . ASP A 1 532 ? 39.733 16.657 11.009 1.00 25.05 ? ? ? ? ? ? 512 ASP A N 1
< ATOM 3845 C CA . ASP A 1 532 ? 38.732 16.390 9.990 1.00 25.45 ? ? ? ? ? ? 512 ASP A CA 1
< ATOM 3846 C C . ASP A 1 532 ? 38.153 17.706 9.427 1.00 25.45 ? ? ? ? ? ? 512 ASP A C 1
< ATOM 3847 O O . ASP A 1 532 ? 38.123 17.928 8.221 1.00 24.21 ? ? ? ? ? ? 512 ASP A O 1
< ATOM 3848 C CB . ASP A 1 532 ? 37.602 15.570 10.600 1.00 28.38 ? ? ? ? ? ? 512 ASP A CB 1
< ATOM 3849 C CG . ASP A 1 532 ? 36.599 15.111 9.567 1.00 32.89 ? ? ? ? ? ? 512 ASP A CG 1
< ATOM 3850 O OD1 . ASP A 1 532 ? 36.924 15.156 8.364 1.00 37.13 ? ? ? ? ? ? 512 ASP A OD1 1
< ATOM 3851 O OD2 . ASP A 1 532 ? 35.498 14.681 9.961 1.00 35.14 ? ? ? ? ? ? 512 ASP A OD2 1
< ATOM 3852 N N . LEU A 1 533 ? 37.681 18.564 10.316 1.00 22.23 ? ? ? ? ? ? 513 LEU A N 1
< ATOM 3853 C CA . LEU A 1 533 ? 37.094 19.842 9.884 1.00 23.47 ? ? ? ? ? ? 513 LEU A CA 1
< ATOM 3854 C C . LEU A 1 533 ? 38.141 20.698 9.160 1.00 23.45 ? ? ? ? ? ? 513 LEU A C 1
< ATOM 3855 O O . LEU A 1 533 ? 37.853 21.320 8.133 1.00 23.82 ? ? ? ? ? ? 513 LEU A O 1
< ATOM 3856 C CB . LEU A 1 533 ? 36.527 20.592 11.102 1.00 23.62 ? ? ? ? ? ? 513 LEU A CB 1
< ATOM 3857 C CG . LEU A 1 533 ? 35.854 21.928 10.759 1.00 23.83 ? ? ? ? ? ? 513 LEU A CG 1
< ATOM 3858 C CD1 . LEU A 1 533 ? 34.821 21.700 9.641 1.00 24.01 ? ? ? ? ? ? 513 LEU A CD1 1
< ATOM 3859 C CD2 . LEU A 1 533 ? 35.192 22.525 12.010 1.00 22.29 ? ? ? ? ? ? 513 LEU A CD2 1
< ATOM 3860 N N . ALA A 1 534 ? 39.364 20.711 9.681 1.00 23.71 ? ? ? ? ? ? 514 ALA A N 1
< ATOM 3861 C CA . ALA A 1 534 ? 40.441 21.491 9.064 1.00 26.01 ? ? ? ? ? ? 514 ALA A CA 1
< ATOM 3862 C C . ALA A 1 534 ? 40.617 21.037 7.621 1.00 27.67 ? ? ? ? ? ? 514 ALA A C 1
< ATOM 3863 O O . ALA A 1 534 ? 40.782 21.855 6.707 1.00 27.73 ? ? ? ? ? ? 514 ALA A O 1
< ATOM 3864 C CB . ALA A 1 534 ? 41.749 21.295 9.848 1.00 25.71 ? ? ? ? ? ? 514 ALA A CB 1
< ATOM 3865 N N . ASN A 1 535 ? 40.593 19.715 7.418 1.00 27.30 ? ? ? ? ? ? 515 ASN A N 1
< ATOM 3866 C CA . ASN A 1 535 ? 40.732 19.151 6.084 1.00 26.57 ? ? ? ? ? ? 515 ASN A CA 1
< ATOM 3867 C C . ASN A 1 535 ? 39.604 19.626 5.156 1.00 25.54 ? ? ? ? ? ? 515 ASN A C 1
< ATOM 3868 O O . ASN A 1 535 ? 39.834 19.937 3.987 1.00 25.60 ? ? ? ? ? ? 515 ASN A O 1
< ATOM 3869 C CB . ASN A 1 535 ? 40.718 17.611 6.138 1.00 28.19 ? ? ? ? ? ? 515 ASN A CB 1
< ATOM 3870 C CG . ASN A 1 535 ? 41.013 16.982 4.786 1.00 30.83 ? ? ? ? ? ? 515 ASN A CG 1
< ATOM 3871 O OD1 . ASN A 1 535 ? 42.089 17.169 4.232 1.00 35.21 ? ? ? ? ? ? 515 ASN A OD1 1
< ATOM 3872 N ND2 . ASN A 1 535 ? 40.054 16.247 4.244 1.00 32.07 ? ? ? ? ? ? 515 ASN A ND2 1
< ATOM 3873 N N . ARG A 1 536 ? 38.379 19.674 5.669 1.00 24.43 ? ? ? ? ? ? 516 ARG A N 1
< ATOM 3874 C CA . ARG A 1 536 ? 37.259 20.101 4.839 1.00 22.72 ? ? ? ? ? ? 516 ARG A CA 1
< ATOM 3875 C C . ARG A 1 536 ? 37.395 21.568 4.454 1.00 22.18 ? ? ? ? ? ? 516 ARG A C 1
< ATOM 3876 O O . ARG A 1 536 ? 37.071 21.940 3.337 1.00 21.47 ? ? ? ? ? ? 516 ARG A O 1
< ATOM 3877 C CB . ARG A 1 536 ? 35.940 19.851 5.564 1.00 22.96 ? ? ? ? ? ? 516 ARG A CB 1
< ATOM 3878 C CG . ARG A 1 536 ? 35.645 18.359 5.755 1.00 28.61 ? ? ? ? ? ? 516 ARG A CG 1
< ATOM 3879 C CD . ARG A 1 536 ? 34.505 18.178 6.725 1.00 31.22 ? ? ? ? ? ? 516 ARG A CD 1
< ATOM 3880 N NE . ARG A 1 536 ? 34.327 16.783 7.133 1.00 37.52 ? ? ? ? ? ? 516 ARG A NE 1
< ATOM 3881 C CZ . ARG A 1 536 ? 33.624 15.882 6.461 1.00 35.36 ? ? ? ? ? ? 516 ARG A CZ 1
< ATOM 3882 N NH1 . ARG A 1 536 ? 33.018 16.214 5.324 1.00 35.09 ? ? ? ? ? ? 516 ARG A NH1 1
< ATOM 3883 N NH2 . ARG A 1 536 ? 33.514 14.648 6.939 1.00 39.81 ? ? ? ? ? ? 516 ARG A NH2 1
< ATOM 3884 N N . PHE A 1 537 ? 37.883 22.394 5.374 1.00 22.54 ? ? ? ? ? ? 517 PHE A N 1
< ATOM 3885 C CA . PHE A 1 537 ? 38.089 23.813 5.070 1.00 21.57 ? ? ? ? ? ? 517 PHE A CA 1
< ATOM 3886 C C . PHE A 1 537 ? 39.183 23.951 4.010 1.00 22.96 ? ? ? ? ? ? 517 PHE A C 1
< ATOM 3887 O O . PHE A 1 537 ? 39.055 24.725 3.066 1.00 23.14 ? ? ? ? ? ? 517 PHE A O 1
< ATOM 3888 C CB . PHE A 1 537 ? 38.537 24.573 6.317 1.00 22.06 ? ? ? ? ? ? 517 PHE A CB 1
< ATOM 3889 C CG . PHE A 1 537 ? 37.418 25.214 7.088 1.00 21.99 ? ? ? ? ? ? 517 PHE A CG 1
< ATOM 3890 C CD1 . PHE A 1 537 ? 36.945 26.478 6.739 1.00 20.36 ? ? ? ? ? ? 517 PHE A CD1 1
< ATOM 3891 C CD2 . PHE A 1 537 ? 36.877 24.579 8.210 1.00 21.28 ? ? ? ? ? ? 517 PHE A CD2 1
< ATOM 3892 C CE1 . PHE A 1 537 ? 35.952 27.103 7.513 1.00 20.54 ? ? ? ? ? ? 517 PHE A CE1 1
< ATOM 3893 C CE2 . PHE A 1 537 ? 35.887 25.195 8.984 1.00 24.31 ? ? ? ? ? ? 517 PHE A CE2 1
< ATOM 3894 C CZ . PHE A 1 537 ? 35.427 26.463 8.633 1.00 20.39 ? ? ? ? ? ? 517 PHE A CZ 1
< ATOM 3895 N N . VAL A 1 538 ? 40.278 23.207 4.169 1.00 22.68 ? ? ? ? ? ? 518 VAL A N 1
< ATOM 3896 C CA . VAL A 1 538 ? 41.366 23.298 3.203 1.00 22.41 ? ? ? ? ? ? 518 VAL A CA 1
< ATOM 3897 C C . VAL A 1 538 ? 40.983 22.813 1.813 1.00 23.24 ? ? ? ? ? ? 518 VAL A C 1
< ATOM 3898 O O . VAL A 1 538 ? 41.351 23.435 0.806 1.00 21.89 ? ? ? ? ? ? 518 VAL A O 1
< ATOM 3899 C CB . VAL A 1 538 ? 42.605 22.522 3.705 1.00 24.33 ? ? ? ? ? ? 518 VAL A CB 1
< ATOM 3900 C CG1 . VAL A 1 538 ? 43.628 22.381 2.578 1.00 24.78 ? ? ? ? ? ? 518 VAL A CG1 1
< ATOM 3901 C CG2 . VAL A 1 538 ? 43.194 23.260 4.886 1.00 25.18 ? ? ? ? ? ? 518 VAL A CG2 1
< ATOM 3902 N N . LYS A 1 539 ? 40.250 21.704 1.748 1.00 22.43 ? ? ? ? ? ? 519 LYS A N 1
< ATOM 3903 C CA . LYS A 1 539 ? 39.802 21.158 0.475 1.00 24.51 ? ? ? ? ? ? 519 LYS A CA 1
< ATOM 3904 C C . LYS A 1 539 ? 38.824 22.109 -0.204 1.00 24.45 ? ? ? ? ? ? 519 LYS A C 1
< ATOM 3905 O O . LYS A 1 539 ? 38.821 22.237 -1.437 1.00 23.95 ? ? ? ? ? ? 519 LYS A O 1
< ATOM 3906 C CB . LYS A 1 539 ? 39.110 19.800 0.686 1.00 27.62 ? ? ? ? ? ? 519 LYS A CB 1
< ATOM 3907 C CG . LYS A 1 539 ? 40.073 18.667 0.995 1.00 34.04 ? ? ? ? ? ? 519 LYS A CG 1
< ATOM 3908 C CD . LYS A 1 539 ? 40.990 18.427 -0.203 1.00 39.87 ? ? ? ? ? ? 519 LYS A CD 1
< ATOM 3909 C CE . LYS A 1 539 ? 41.704 17.067 -0.145 1.00 44.05 ? ? ? ? ? ? 519 LYS A CE 1
< ATOM 3910 N NZ . LYS A 1 539 ? 43.044 17.173 0.509 1.00 46.16 ? ? ? ? ? ? 519 LYS A NZ 1
< ATOM 3911 N N . ASN A 1 540 ? 37.968 22.741 0.594 1.00 22.79 ? ? ? ? ? ? 520 ASN A N 1
< ATOM 3912 C CA . ASN A 1 540 ? 37.008 23.696 0.048 1.00 23.28 ? ? ? ? ? ? 520 ASN A CA 1
< ATOM 3913 C C . ASN A 1 540 ? 37.713 24.942 -0.490 1.00 22.40 ? ? ? ? ? ? 520 ASN A C 1
< ATOM 3914 O O . ASN A 1 540 ? 37.302 25.533 -1.498 1.00 23.66 ? ? ? ? ? ? 520 ASN A O 1
< ATOM 3915 C CB . ASN A 1 540 ? 36.017 24.168 1.116 1.00 20.50 ? ? ? ? ? ? 520 ASN A CB 1
< ATOM 3916 C CG . ASN A 1 540 ? 35.050 25.206 0.567 1.00 23.51 ? ? ? ? ? ? 520 ASN A CG 1
< ATOM 3917 O OD1 . ASN A 1 540 ? 34.177 24.875 -0.239 1.00 22.20 ? ? ? ? ? ? 520 ASN A OD1 1
< ATOM 3918 N ND2 . ASN A 1 540 ? 35.223 26.475 0.972 1.00 20.92 ? ? ? ? ? ? 520 ASN A ND2 1
< ATOM 3919 N N . PHE A 1 541 ? 38.779 25.341 0.194 1.00 23.19 ? ? ? ? ? ? 521 PHE A N 1
< ATOM 3920 C CA . PHE A 1 541 ? 39.489 26.551 -0.187 1.00 23.40 ? ? ? ? ? ? 521 PHE A CA 1
< ATOM 3921 C C . PHE A 1 541 ? 40.430 26.420 -1.373 1.00 23.84 ? ? ? ? ? ? 521 PHE A C 1
< ATOM 3922 O O . PHE A 1 541 ? 40.786 27.423 -1.995 1.00 22.32 ? ? ? ? ? ? 521 PHE A O 1
< ATOM 3923 C CB . PHE A 1 541 ? 40.239 27.107 1.041 1.00 23.40 ? ? ? ? ? ? 521 PHE A CB 1
< ATOM 3924 C CG . PHE A 1 541 ? 40.554 28.580 0.943 1.00 24.57 ? ? ? ? ? ? 521 PHE A CG 1
< ATOM 3925 C CD1 . PHE A 1 541 ? 41.704 29.026 0.287 1.00 24.68 ? ? ? ? ? ? 521 PHE A CD1 1
< ATOM 3926 C CD2 . PHE A 1 541 ? 39.682 29.514 1.493 1.00 24.67 ? ? ? ? ? ? 521 PHE A CD2 1
< ATOM 3927 C CE1 . PHE A 1 541 ? 41.978 30.400 0.180 1.00 25.89 ? ? ? ? ? ? 521 PHE A CE1 1
< ATOM 3928 C CE2 . PHE A 1 541 ? 39.945 30.887 1.391 1.00 26.29 ? ? ? ? ? ? 521 PHE A CE2 1
< ATOM 3929 C CZ . PHE A 1 541 ? 41.094 31.325 0.733 1.00 25.06 ? ? ? ? ? ? 521 PHE A CZ 1
< ATOM 3930 N N . VAL A 1 542 ? 40.824 25.196 -1.717 1.00 22.17 ? ? ? ? ? ? 522 VAL A N 1
< ATOM 3931 C CA . VAL A 1 542 ? 41.768 25.017 -2.828 1.00 23.49 ? ? ? ? ? ? 522 VAL A CA 1
< ATOM 3932 C C . VAL A 1 542 ? 41.364 25.718 -4.107 1.00 23.73 ? ? ? ? ? ? 522 VAL A C 1
< ATOM 3933 O O . VAL A 1 542 ? 42.216 26.273 -4.812 1.00 22.63 ? ? ? ? ? ? 522 VAL A O 1
< ATOM 3934 C CB . VAL A 1 542 ? 42.003 23.524 -3.145 1.00 25.75 ? ? ? ? ? ? 522 VAL A CB 1
< ATOM 3935 C CG1 . VAL A 1 542 ? 42.909 23.385 -4.385 1.00 30.01 ? ? ? ? ? ? 522 VAL A CG1 1
< ATOM 3936 C CG2 . VAL A 1 542 ? 42.640 22.860 -1.980 1.00 30.56 ? ? ? ? ? ? 522 VAL A CG2 1
< ATOM 3937 N N . LYS A 1 543 ? 40.071 25.704 -4.434 1.00 23.09 ? ? ? ? ? ? 523 LYS A N 1
< ATOM 3938 C CA . LYS A 1 543 ? 39.646 26.369 -5.653 1.00 23.48 ? ? ? ? ? ? 523 LYS A CA 1
< ATOM 3939 C C . LYS A 1 543 ? 39.970 27.861 -5.656 1.00 23.43 ? ? ? ? ? ? 523 LYS A C 1
< ATOM 3940 O O . LYS A 1 543 ? 40.142 28.459 -6.721 1.00 24.09 ? ? ? ? ? ? 523 LYS A O 1
< ATOM 3941 C CB . LYS A 1 543 ? 38.146 26.167 -5.906 1.00 25.43 ? ? ? ? ? ? 523 LYS A CB 1
< ATOM 3942 C CG . LYS A 1 543 ? 37.230 26.646 -4.797 1.00 25.13 ? ? ? ? ? ? 523 LYS A CG 1
< ATOM 3943 C CD . LYS A 1 543 ? 35.754 26.423 -5.170 1.00 29.42 ? ? ? ? ? ? 523 LYS A CD 1
< ATOM 3944 C CE . LYS A 1 543 ? 34.844 26.732 -3.996 1.00 27.60 ? ? ? ? ? ? 523 LYS A CE 1
< ATOM 3945 N NZ . LYS A 1 543 ? 34.962 25.667 -2.957 1.00 29.61 ? ? ? ? ? ? 523 LYS A NZ 1
< ATOM 3946 N N . TYR A 1 544 ? 40.064 28.478 -4.486 1.00 20.00 ? ? ? ? ? ? 524 TYR A N 1
< ATOM 3947 C CA . TYR A 1 544 ? 40.373 29.905 -4.486 1.00 20.69 ? ? ? ? ? ? 524 TYR A CA 1
< ATOM 3948 C C . TYR A 1 544 ? 41.864 30.170 -4.724 1.00 20.20 ? ? ? ? ? ? 524 TYR A C 1
< ATOM 3949 O O . TYR A 1 544 ? 42.246 31.295 -5.019 1.00 20.91 ? ? ? ? ? ? 524 TYR A O 1
< ATOM 3950 C CB . TYR A 1 544 ? 39.912 30.574 -3.182 1.00 20.47 ? ? ? ? ? ? 524 TYR A CB 1
< ATOM 3951 C CG . TYR A 1 544 ? 38.423 30.404 -2.950 1.00 18.65 ? ? ? ? ? ? 524 TYR A CG 1
< ATOM 3952 C CD1 . TYR A 1 544 ? 37.510 30.721 -3.959 1.00 21.82 ? ? ? ? ? ? 524 TYR A CD1 1
< ATOM 3953 C CD2 . TYR A 1 544 ? 37.931 29.873 -1.751 1.00 20.52 ? ? ? ? ? ? 524 TYR A CD2 1
< ATOM 3954 C CE1 . TYR A 1 544 ? 36.137 30.500 -3.796 1.00 22.40 ? ? ? ? ? ? 524 TYR A CE1 1
< ATOM 3955 C CE2 . TYR A 1 544 ? 36.543 29.653 -1.579 1.00 21.85 ? ? ? ? ? ? 524 TYR A CE2 1
< ATOM 3956 C CZ . TYR A 1 544 ? 35.666 29.965 -2.609 1.00 22.77 ? ? ? ? ? ? 524 TYR A CZ 1
< ATOM 3957 O OH . TYR A 1 544 ? 34.312 29.717 -2.474 1.00 23.38 ? ? ? ? ? ? 524 TYR A OH 1
< ATOM 3958 N N . THR A 1 545 ? 42.707 29.145 -4.615 1.00 18.98 ? ? ? ? ? ? 525 THR A N 1
< ATOM 3959 C CA . THR A 1 545 ? 44.131 29.374 -4.842 1.00 19.14 ? ? ? ? ? ? 525 THR A CA 1
< ATOM 3960 C C . THR A 1 545 ? 44.423 29.538 -6.340 1.00 20.33 ? ? ? ? ? ? 525 THR A C 1
< ATOM 3961 O O . THR A 1 545 ? 45.549 29.845 -6.734 1.00 20.92 ? ? ? ? ? ? 525 THR A O 1
< ATOM 3962 C CB . THR A 1 545 ? 45.005 28.251 -4.234 1.00 22.10 ? ? ? ? ? ? 525 THR A CB 1
< ATOM 3963 O OG1 . THR A 1 545 ? 44.741 27.011 -4.905 1.00 22.72 ? ? ? ? ? ? 525 THR A OG1 1
< ATOM 3964 C CG2 . THR A 1 545 ? 44.702 28.107 -2.742 1.00 22.67 ? ? ? ? ? ? 525 THR A CG2 1
< ATOM 3965 N N . ALA A 1 546 ? 43.393 29.343 -7.166 1.00 21.55 ? ? ? ? ? ? 526 ALA A N 1
< ATOM 3966 C CA . ALA A 1 546 ? 43.502 29.561 -8.609 1.00 20.09 ? ? ? ? ? ? 526 ALA A CA 1
< ATOM 3967 C C . ALA A 1 546 ? 43.361 31.077 -8.869 1.00 20.58 ? ? ? ? ? ? 526 ALA A C 1
< ATOM 3968 O O . ALA A 1 546 ? 43.563 31.563 -9.996 1.00 21.06 ? ? ? ? ? ? 526 ALA A O 1
< ATOM 3969 C CB . ALA A 1 546 ? 42.394 28.795 -9.360 1.00 23.14 ? ? ? ? ? ? 526 ALA A CB 1
< ATOM 3970 N N . ASN A 1 547 ? 42.979 31.825 -7.842 1.00 21.22 ? ? ? ? ? ? 527 ASN A N 1
< ATOM 3971 C CA . ASN A 1 547 ? 42.887 33.291 -7.991 1.00 20.35 ? ? ? ? ? ? 527 ASN A CA 1
< ATOM 3972 C C . ASN A 1 547 ? 44.214 33.800 -7.396 1.00 20.49 ? ? ? ? ? ? 527 ASN A C 1
< ATOM 3973 O O . ASN A 1 547 ? 44.525 33.492 -6.253 1.00 19.38 ? ? ? ? ? ? 527 ASN A O 1
< ATOM 3974 C CB . ASN A 1 547 ? 41.689 33.846 -7.205 1.00 20.52 ? ? ? ? ? ? 527 ASN A CB 1
< ATOM 3975 C CG . ASN A 1 547 ? 41.743 35.365 -7.068 1.00 24.19 ? ? ? ? ? ? 527 ASN A CG 1
< ATOM 3976 O OD1 . ASN A 1 547 ? 42.411 35.890 -6.175 1.00 22.38 ? ? ? ? ? ? 527 ASN A OD1 1
< ATOM 3977 N ND2 . ASN A 1 547 ? 41.058 36.079 -7.973 1.00 24.03 ? ? ? ? ? ? 527 ASN A ND2 1
< ATOM 3978 N N . PRO A 1 548 ? 44.993 34.601 -8.155 1.00 21.55 ? ? ? ? ? ? 528 PRO A N 1
< ATOM 3979 C CA . PRO A 1 548 ? 46.283 35.085 -7.639 1.00 22.23 ? ? ? ? ? ? 528 PRO A CA 1
< ATOM 3980 C C . PRO A 1 548 ? 46.291 35.754 -6.279 1.00 21.83 ? ? ? ? ? ? 528 PRO A C 1
< ATOM 3981 O O . PRO A 1 548 ? 47.122 35.434 -5.429 1.00 21.64 ? ? ? ? ? ? 528 PRO A O 1
< ATOM 3982 C CB . PRO A 1 548 ? 46.775 36.030 -8.736 1.00 22.12 ? ? ? ? ? ? 528 PRO A CB 1
< ATOM 3983 C CG . PRO A 1 548 ? 46.150 35.463 -9.988 1.00 27.71 ? ? ? ? ? ? 528 PRO A CG 1
< ATOM 3984 C CD . PRO A 1 548 ? 44.751 35.098 -9.521 1.00 22.18 ? ? ? ? ? ? 528 PRO A CD 1
< ATOM 3985 N N . GLU A 1 549 ? 45.376 36.692 -6.082 1.00 20.86 ? ? ? ? ? ? 529 GLU A N 1
< ATOM 3986 C CA . GLU A 1 549 ? 45.320 37.403 -4.818 1.00 23.10 ? ? ? ? ? ? 529 GLU A CA 1
< ATOM 3987 C C . GLU A 1 549 ? 44.901 36.543 -3.620 1.00 20.74 ? ? ? ? ? ? 529 GLU A C 1
< ATOM 3988 O O . GLU A 1 549 ? 45.480 36.655 -2.536 1.00 23.14 ? ? ? ? ? ? 529 GLU A O 1
< ATOM 3989 C CB . GLU A 1 549 ? 44.375 38.607 -4.939 1.00 24.43 ? ? ? ? ? ? 529 GLU A CB 1
< ATOM 3990 C CG . GLU A 1 549 ? 44.414 39.487 -3.695 1.00 26.55 ? ? ? ? ? ? 529 GLU A CG 1
< ATOM 3991 C CD . GLU A 1 549 ? 43.329 40.549 -3.687 1.00 30.42 ? ? ? ? ? ? 529 GLU A CD 1
< ATOM 3992 O OE1 . GLU A 1 549 ? 42.657 40.746 -4.727 1.00 30.74 ? ? ? ? ? ? 529 GLU A OE1 1
< ATOM 3993 O OE2 . GLU A 1 549 ? 43.165 41.184 -2.628 1.00 30.14 ? ? ? ? ? ? 529 GLU A OE2 1
< ATOM 3994 N N . ALA A 1 550 ? 43.908 35.683 -3.811 1.00 20.53 ? ? ? ? ? ? 530 ALA A N 1
< ATOM 3995 C CA . ALA A 1 550 ? 43.427 34.850 -2.711 1.00 20.77 ? ? ? ? ? ? 530 ALA A CA 1
< ATOM 3996 C C . ALA A 1 550 ? 44.374 33.716 -2.304 1.00 22.65 ? ? ? ? ? ? 530 ALA A C 1
< ATOM 3997 O O . ALA A 1 550 ? 44.306 33.224 -1.171 1.00 22.24 ? ? ? ? ? ? 530 ALA A O 1
< ATOM 3998 C CB . ALA A 1 550 ? 42.092 34.242 -3.070 1.00 19.89 ? ? ? ? ? ? 530 ALA A CB 1
< ATOM 3999 N N . ALA A 1 551 ? 45.252 33.302 -3.210 1.00 21.58 ? ? ? ? ? ? 531 ALA A N 1
< ATOM 4000 C CA . ALA A 1 551 ? 46.115 32.158 -2.909 1.00 23.31 ? ? ? ? ? ? 531 ALA A CA 1
< ATOM 4001 C C . ALA A 1 551 ? 46.871 32.220 -1.583 1.00 23.34 ? ? ? ? ? ? 531 ALA A C 1
< ATOM 4002 O O . ALA A 1 551 ? 46.951 31.217 -0.863 1.00 21.83 ? ? ? ? ? ? 531 ALA A O 1
< ATOM 4003 C CB . ALA A 1 551 ? 47.087 31.917 -4.061 1.00 24.05 ? ? ? ? ? ? 531 ALA A CB 1
< ATOM 4004 N N . LYS A 1 552 ? 47.404 33.393 -1.246 1.00 22.85 ? ? ? ? ? ? 532 LYS A N 1
< ATOM 4005 C CA . LYS A 1 552 ? 48.157 33.524 -0.008 1.00 22.68 ? ? ? ? ? ? 532 LYS A CA 1
< ATOM 4006 C C . LYS A 1 552 ? 47.329 33.362 1.257 1.00 21.90 ? ? ? ? ? ? 532 LYS A C 1
< ATOM 4007 O O . LYS A 1 552 ? 47.881 33.135 2.335 1.00 21.48 ? ? ? ? ? ? 532 LYS A O 1
< ATOM 4008 C CB . LYS A 1 552 ? 48.882 34.871 0.034 1.00 24.90 ? ? ? ? ? ? 532 LYS A CB 1
< ATOM 4009 C CG . LYS A 1 552 ? 47.946 36.063 0.177 1.00 26.46 ? ? ? ? ? ? 532 LYS A CG 1
< ATOM 4010 C CD . LYS A 1 552 ? 48.745 37.358 0.240 1.00 29.79 ? ? ? ? ? ? 532 LYS A CD 1
< ATOM 4011 C CE . LYS A 1 552 ? 49.145 37.860 -1.148 1.00 30.67 ? ? ? ? ? ? 532 LYS A CE 1
< ATOM 4012 N NZ . LYS A 1 552 ? 47.945 38.175 -1.995 1.00 26.61 ? ? ? ? ? ? 532 LYS A NZ 1
< ATOM 4013 N N . LEU A 1 553 ? 46.010 33.460 1.141 1.00 19.94 ? ? ? ? ? ? 533 LEU A N 1
< ATOM 4014 C CA . LEU A 1 553 ? 45.151 33.330 2.320 1.00 21.37 ? ? ? ? ? ? 533 LEU A CA 1
< ATOM 4015 C C . LEU A 1 553 ? 45.165 31.938 2.967 1.00 21.74 ? ? ? ? ? ? 533 LEU A C 1
< ATOM 4016 O O . LEU A 1 553 ? 44.730 31.777 4.105 1.00 21.27 ? ? ? ? ? ? 533 LEU A O 1
< ATOM 4017 C CB . LEU A 1 553 ? 43.703 33.700 1.969 1.00 22.80 ? ? ? ? ? ? 533 LEU A CB 1
< ATOM 4018 C CG . LEU A 1 553 ? 43.342 35.171 1.877 1.00 23.86 ? ? ? ? ? ? 533 LEU A CG 1
< ATOM 4019 C CD1 . LEU A 1 553 ? 41.875 35.315 1.449 1.00 25.26 ? ? ? ? ? ? 533 LEU A CD1 1
< ATOM 4020 C CD2 . LEU A 1 553 ? 43.562 35.821 3.243 1.00 25.24 ? ? ? ? ? ? 533 LEU A CD2 1
< ATOM 4021 N N . VAL A 1 554 ? 45.646 30.919 2.266 1.00 22.43 ? ? ? ? ? ? 534 VAL A N 1
< ATOM 4022 C CA . VAL A 1 554 ? 45.675 29.596 2.908 1.00 23.92 ? ? ? ? ? ? 534 VAL A CA 1
< ATOM 4023 C C . VAL A 1 554 ? 46.505 29.673 4.191 1.00 23.30 ? ? ? ? ? ? 534 VAL A C 1
< ATOM 4024 O O . VAL A 1 554 ? 46.324 28.879 5.111 1.00 24.21 ? ? ? ? ? ? 534 VAL A O 1
< ATOM 4025 C CB . VAL A 1 554 ? 46.266 28.495 1.976 1.00 25.54 ? ? ? ? ? ? 534 VAL A CB 1
< ATOM 4026 C CG1 . VAL A 1 554 ? 45.314 28.228 0.820 1.00 22.96 ? ? ? ? ? ? 534 VAL A CG1 1
< ATOM 4027 C CG2 . VAL A 1 554 ? 47.655 28.915 1.457 1.00 23.92 ? ? ? ? ? ? 534 VAL A CG2 1
< ATOM 4028 N N . GLY A 1 555 ? 47.407 30.646 4.253 1.00 26.01 ? ? ? ? ? ? 535 GLY A N 1
< ATOM 4029 C CA . GLY A 1 555 ? 48.249 30.807 5.427 1.00 25.57 ? ? ? ? ? ? 535 GLY A CA 1
< ATOM 4030 C C . GLY A 1 555 ? 47.479 31.175 6.688 1.00 27.32 ? ? ? ? ? ? 535 GLY A C 1
< ATOM 4031 O O . GLY A 1 555 ? 47.953 30.928 7.805 1.00 25.76 ? ? ? ? ? ? 535 GLY A O 1
< ATOM 4032 N N . ALA A 1 556 ? 46.296 31.761 6.518 1.00 24.84 ? ? ? ? ? ? 536 ALA A N 1
< ATOM 4033 C CA . ALA A 1 556 ? 45.465 32.165 7.660 1.00 23.40 ? ? ? ? ? ? 536 ALA A CA 1
< ATOM 4034 C C . ALA A 1 556 ? 44.411 31.110 8.018 1.00 23.91 ? ? ? ? ? ? 536 ALA A C 1
< ATOM 4035 O O . ALA A 1 556 ? 43.760 31.204 9.063 1.00 22.85 ? ? ? ? ? ? 536 ALA A O 1
< ATOM 4036 C CB . ALA A 1 556 ? 44.788 33.497 7.355 1.00 24.10 ? ? ? ? ? ? 536 ALA A CB 1
< ATOM 4037 N N . GLY A 1 557 ? 44.234 30.124 7.137 1.00 21.66 ? ? ? ? ? ? 537 GLY A N 1
< ATOM 4038 C CA . GLY A 1 557 ? 43.271 29.059 7.391 1.00 21.31 ? ? ? ? ? ? 537 GLY A CA 1
< ATOM 4039 C C . GLY A 1 557 ? 43.822 27.983 8.327 1.00 23.43 ? ? ? ? ? ? 537 GLY A C 1
< ATOM 4040 O O . GLY A 1 557 ? 44.952 28.104 8.805 1.00 21.60 ? ? ? ? ? ? 537 GLY A O 1
< ATOM 4041 N N . PRO A 1 558 ? 43.041 26.926 8.625 1.00 24.08 ? ? ? ? ? ? 538 PRO A N 1
< ATOM 4042 C CA . PRO A 1 558 ? 43.488 25.835 9.519 1.00 25.96 ? ? ? ? ? ? 538 PRO A CA 1
< ATOM 4043 C C . PRO A 1 558 ? 44.816 25.177 9.123 1.00 29.94 ? ? ? ? ? ? 538 PRO A C 1
< ATOM 4044 O O . PRO A 1 558 ? 45.078 25.015 7.933 1.00 29.43 ? ? ? ? ? ? 538 PRO A O 1
< ATOM 4045 C CB . PRO A 1 558 ? 42.296 24.871 9.536 1.00 27.23 ? ? ? ? ? ? 538 PRO A CB 1
< ATOM 4046 C CG . PRO A 1 558 ? 41.418 25.291 8.403 1.00 27.15 ? ? ? ? ? ? 538 PRO A CG 1
< ATOM 4047 C CD . PRO A 1 558 ? 41.625 26.780 8.241 1.00 23.11 ? ? ? ? ? ? 538 PRO A CD 1
< ATOM 4048 N N . LYS A 1 559 ? 45.591 24.842 10.169 1.00 33.55 ? ? ? ? ? ? 539 LYS A N 1
< ATOM 4049 C CA . LYS A 1 559 ? 46.958 24.311 10.251 1.00 41.14 ? ? ? ? ? ? 539 LYS A CA 1
< ATOM 4050 C C . LYS A 1 559 ? 47.954 24.980 9.343 1.00 43.77 ? ? ? ? ? ? 539 LYS A C 1
< ATOM 4051 O O . LYS A 1 559 ? 48.443 26.071 9.700 1.00 48.04 ? ? ? ? ? ? 539 LYS A O 1
< ATOM 4052 C CB . LYS A 1 559 ? 47.063 22.782 10.163 1.00 40.95 ? ? ? ? ? ? 539 LYS A CB 1
< ATOM 4053 C CG . LYS A 1 559 ? 45.890 22.048 9.594 1.00 43.21 ? ? ? ? ? ? 539 LYS A CG 1
< ATOM 4054 C CD . LYS A 1 559 ? 45.858 22.122 8.072 1.00 43.62 ? ? ? ? ? ? 539 LYS A CD 1
< ATOM 4055 C CE . LYS A 1 559 ? 45.344 20.793 7.467 1.00 47.63 ? ? ? ? ? ? 539 LYS A CE 1
< ATOM 4056 N NZ . LYS A 1 559 ? 45.555 20.870 5.987 1.00 52.84 ? ? ? ? ? ? 539 LYS A NZ 1
< HETATM 4057 S S . SO4 B 2 . ? 18.809 31.424 10.823 1.00 33.30 ? ? ? ? ? ? 4121 SO4 A S 1
< HETATM 4058 O O1 . SO4 B 2 . ? 20.240 31.677 10.518 1.00 31.06 ? ? ? ? ? ? 4121 SO4 A O1 1
< HETATM 4059 O O2 . SO4 B 2 . ? 18.066 32.704 10.911 1.00 31.19 ? ? ? ? ? ? 4121 SO4 A O2 1
< HETATM 4060 O O3 . SO4 B 2 . ? 18.229 30.601 9.745 1.00 30.31 ? ? ? ? ? ? 4121 SO4 A O3 1
< HETATM 4061 O O4 . SO4 B 2 . ? 18.733 30.740 12.123 1.00 30.16 ? ? ? ? ? ? 4121 SO4 A O4 1
< HETATM 4062 S S . SO4 C 2 . ? 8.367 54.154 3.494 1.00 51.94 ? ? ? ? ? ? 4122 SO4 A S 1
< HETATM 4063 O O1 . SO4 C 2 . ? 9.239 55.086 2.742 1.00 51.51 ? ? ? ? ? ? 4122 SO4 A O1 1
< HETATM 4064 O O2 . SO4 C 2 . ? 7.721 54.978 4.581 1.00 52.42 ? ? ? ? ? ? 4122 SO4 A O2 1
< HETATM 4065 O O3 . SO4 C 2 . ? 7.280 53.654 2.574 1.00 48.96 ? ? ? ? ? ? 4122 SO4 A O3 1
< HETATM 4066 O O4 . SO4 C 2 . ? 9.215 53.079 4.054 1.00 45.35 ? ? ? ? ? ? 4122 SO4 A O4 1
< HETATM 4067 NA NA . NA D 3 . ? -1.821 46.164 -0.623 1.00 35.75 ? ? ? ? ? ? 1000 NA A NA 1
< HETATM 4068 O O . HOH E 4 . ? 25.969 37.534 -1.768 1.00 20.24 ? ? ? ? ? ? 600 HOH A O 1
< HETATM 4069 O O . HOH E 4 . ? 33.367 28.610 0.085 1.00 20.93 ? ? ? ? ? ? 601 HOH A O 1
< HETATM 4070 O O . HOH E 4 . ? 24.475 35.943 5.860 1.00 19.82 ? ? ? ? ? ? 602 HOH A O 1
< HETATM 4071 O O . HOH E 4 . ? 17.844 43.658 3.619 1.00 20.16 ? ? ? ? ? ? 603 HOH A O 1
< HETATM 4072 O O . HOH E 4 . ? 25.200 55.156 13.652 1.00 21.18 ? ? ? ? ? ? 604 HOH A O 1
< HETATM 4073 O O . HOH E 4 . ? 29.520 51.410 15.025 1.00 21.01 ? ? ? ? ? ? 605 HOH A O 1
< HETATM 4074 O O . HOH E 4 . ? 34.834 52.333 7.576 1.00 20.84 ? ? ? ? ? ? 606 HOH A O 1
< HETATM 4075 O O . HOH E 4 . ? 42.878 26.613 3.236 1.00 22.04 ? ? ? ? ? ? 607 HOH A O 1
< HETATM 4076 O O . HOH E 4 . ? 24.820 55.141 5.978 1.00 22.93 ? ? ? ? ? ? 608 HOH A O 1
< HETATM 4077 O O . HOH E 4 . ? 44.509 26.588 5.375 1.00 23.85 ? ? ? ? ? ? 609 HOH A O 1
< HETATM 4078 O O . HOH E 4 . ? 38.221 23.492 -3.736 1.00 24.17 ? ? ? ? ? ? 610 HOH A O 1
< HETATM 4079 O O . HOH E 4 . ? 31.781 43.071 0.419 1.00 20.27 ? ? ? ? ? ? 611 HOH A O 1
< HETATM 4080 O O . HOH E 4 . ? 34.780 30.342 16.941 1.00 21.55 ? ? ? ? ? ? 612 HOH A O 1
< HETATM 4081 O O . HOH E 4 . ? 22.715 32.023 -8.833 1.00 27.62 ? ? ? ? ? ? 613 HOH A O 1
< HETATM 4082 O O . HOH E 4 . ? 30.817 28.854 -2.564 1.00 23.24 ? ? ? ? ? ? 614 HOH A O 1
< HETATM 4083 O O . HOH E 4 . ? 34.938 30.621 22.962 1.00 26.31 ? ? ? ? ? ? 615 HOH A O 1
< HETATM 4084 O O . HOH E 4 . ? 5.761 38.318 -1.601 1.00 25.02 ? ? ? ? ? ? 616 HOH A O 1
< HETATM 4085 O O . HOH E 4 . ? -1.659 33.139 -7.661 1.00 30.32 ? ? ? ? ? ? 617 HOH A O 1
< HETATM 4086 O O . HOH E 4 . ? -2.028 42.334 1.424 1.00 27.19 ? ? ? ? ? ? 618 HOH A O 1
< HETATM 4087 O O . HOH E 4 . ? 42.280 29.631 10.870 1.00 25.33 ? ? ? ? ? ? 619 HOH A O 1
< HETATM 4088 O O . HOH E 4 . ? 30.774 30.650 9.235 1.00 22.13 ? ? ? ? ? ? 620 HOH A O 1
< HETATM 4089 O O . HOH E 4 . ? 17.590 43.357 -3.879 1.00 24.49 ? ? ? ? ? ? 622 HOH A O 1
< HETATM 4090 O O . HOH E 4 . ? 27.325 30.226 8.430 1.00 19.65 ? ? ? ? ? ? 623 HOH A O 1
< HETATM 4091 O O . HOH E 4 . ? 21.760 41.831 18.129 1.00 25.89 ? ? ? ? ? ? 624 HOH A O 1
< HETATM 4092 O O . HOH E 4 . ? 33.830 43.809 21.193 1.00 29.65 ? ? ? ? ? ? 625 HOH A O 1
< HETATM 4093 O O . HOH E 4 . ? 33.177 30.538 7.713 1.00 21.62 ? ? ? ? ? ? 626 HOH A O 1
< HETATM 4094 O O . HOH E 4 . ? 48.381 39.294 -4.558 1.00 30.14 ? ? ? ? ? ? 627 HOH A O 1
< HETATM 4095 O O . HOH E 4 . ? -10.060 36.380 -1.692 1.00 25.15 ? ? ? ? ? ? 628 HOH A O 1
< HETATM 4096 O O . HOH E 4 . ? 16.551 44.065 16.512 1.00 30.76 ? ? ? ? ? ? 629 HOH A O 1
< HETATM 4097 O O . HOH E 4 . ? 35.592 20.147 1.820 1.00 24.57 ? ? ? ? ? ? 630 HOH A O 1
< HETATM 4098 O O . HOH E 4 . ? 17.325 32.481 13.820 1.00 27.24 ? ? ? ? ? ? 632 HOH A O 1
< HETATM 4099 O O . HOH E 4 . ? 38.946 30.920 -7.655 1.00 25.53 ? ? ? ? ? ? 633 HOH A O 1
< HETATM 4100 O O . HOH E 4 . ? 32.739 29.590 -4.416 1.00 26.64 ? ? ? ? ? ? 634 HOH A O 1
< HETATM 4101 O O . HOH E 4 . ? 15.524 44.500 5.046 1.00 23.87 ? ? ? ? ? ? 635 HOH A O 1
< HETATM 4102 O O . HOH E 4 . ? 15.158 50.214 8.890 1.00 27.92 ? ? ? ? ? ? 636 HOH A O 1
< HETATM 4103 O O . HOH E 4 . ? 42.243 34.592 15.950 1.00 26.02 ? ? ? ? ? ? 637 HOH A O 1
< HETATM 4104 O O . HOH E 4 . ? 25.600 55.181 3.404 1.00 22.71 ? ? ? ? ? ? 638 HOH A O 1
< HETATM 4105 O O . HOH E 4 . ? 48.268 35.471 -3.066 1.00 24.69 ? ? ? ? ? ? 639 HOH A O 1
< HETATM 4106 O O . HOH E 4 . ? 28.801 47.745 19.861 1.00 26.36 ? ? ? ? ? ? 640 HOH A O 1
< HETATM 4107 O O . HOH E 4 . ? 21.846 41.675 20.840 1.00 31.83 ? ? ? ? ? ? 641 HOH A O 1
< HETATM 4108 O O . HOH E 4 . ? 36.561 42.435 -11.656 1.00 29.42 ? ? ? ? ? ? 642 HOH A O 1
< HETATM 4109 O O . HOH E 4 . ? 28.357 38.892 1.295 1.00 20.23 ? ? ? ? ? ? 643 HOH A O 1
< HETATM 4110 O O . HOH E 4 . ? 1.414 26.974 3.991 1.00 34.90 ? ? ? ? ? ? 644 HOH A O 1
< HETATM 4111 O O . HOH E 4 . ? 19.943 32.425 -8.508 1.00 28.60 ? ? ? ? ? ? 645 HOH A O 1
< HETATM 4112 O O . HOH E 4 . ? 28.045 39.631 -1.291 1.00 28.15 ? ? ? ? ? ? 646 HOH A O 1
< HETATM 4113 O O . HOH E 4 . ? 15.327 53.412 3.625 1.00 27.27 ? ? ? ? ? ? 647 HOH A O 1
< HETATM 4114 O O . HOH E 4 . ? 25.414 58.724 18.865 1.00 24.98 ? ? ? ? ? ? 648 HOH A O 1
< HETATM 4115 O O . HOH E 4 . ? 14.370 50.435 3.809 1.00 35.06 ? ? ? ? ? ? 649 HOH A O 1
< HETATM 4116 O O . HOH E 4 . ? 31.819 24.713 23.696 1.00 33.11 ? ? ? ? ? ? 650 HOH A O 1
< HETATM 4117 O O . HOH E 4 . ? 15.098 43.699 -2.669 1.00 30.77 ? ? ? ? ? ? 651 HOH A O 1
< HETATM 4118 O O . HOH E 4 . ? 36.618 26.449 28.452 1.00 34.32 ? ? ? ? ? ? 652 HOH A O 1
< HETATM 4119 O O . HOH E 4 . ? 11.776 40.882 9.510 1.00 31.60 ? ? ? ? ? ? 654 HOH A O 1
< HETATM 4120 O O . HOH E 4 . ? 32.310 26.535 -1.809 1.00 24.05 ? ? ? ? ? ? 655 HOH A O 1
< HETATM 4121 O O . HOH E 4 . ? 37.714 15.582 6.043 1.00 35.69 ? ? ? ? ? ? 657 HOH A O 1
< HETATM 4122 O O . HOH E 4 . ? 23.962 51.284 22.439 1.00 31.94 ? ? ? ? ? ? 658 HOH A O 1
< HETATM 4123 O O . HOH E 4 . ? -2.729 52.957 -0.364 1.00 32.29 ? ? ? ? ? ? 659 HOH A O 1
< HETATM 4124 O O . HOH E 4 . ? -11.184 34.831 1.861 1.00 28.68 ? ? ? ? ? ? 660 HOH A O 1
< HETATM 4125 O O . HOH E 4 . ? 22.909 47.274 22.242 1.00 29.24 ? ? ? ? ? ? 661 HOH A O 1
< HETATM 4126 O O . HOH E 4 . ? 24.559 27.755 -13.197 1.00 40.96 ? ? ? ? ? ? 663 HOH A O 1
< HETATM 4127 O O . HOH E 4 . ? 21.034 56.149 11.483 1.00 31.91 ? ? ? ? ? ? 664 HOH A O 1
< HETATM 4128 O O . HOH E 4 . ? 31.006 50.237 -10.593 1.00 30.30 ? ? ? ? ? ? 666 HOH A O 1
< HETATM 4129 O O . HOH E 4 . ? 11.892 43.058 16.016 1.00 33.97 ? ? ? ? ? ? 667 HOH A O 1
< HETATM 4130 O O . HOH E 4 . ? 27.853 38.842 28.320 1.00 36.42 ? ? ? ? ? ? 668 HOH A O 1
< HETATM 4131 O O . HOH E 4 . ? 23.594 31.096 -27.454 1.00 34.06 ? ? ? ? ? ? 669 HOH A O 1
< HETATM 4132 O O . HOH E 4 . ? 25.637 33.684 -10.059 1.00 33.09 ? ? ? ? ? ? 670 HOH A O 1
< HETATM 4133 O O . HOH E 4 . ? 11.164 52.775 1.399 1.00 33.23 ? ? ? ? ? ? 671 HOH A O 1
< HETATM 4134 O O . HOH E 4 . ? 17.886 28.252 -19.590 1.00 33.20 ? ? ? ? ? ? 672 HOH A O 1
< HETATM 4135 O O . HOH E 4 . ? -9.267 39.373 5.826 1.00 32.92 ? ? ? ? ? ? 673 HOH A O 1
< HETATM 4136 O O . HOH E 4 . ? 32.782 27.834 -6.507 1.00 35.19 ? ? ? ? ? ? 674 HOH A O 1
< HETATM 4137 O O . HOH E 4 . ? -2.560 43.419 -1.021 1.00 33.84 ? ? ? ? ? ? 675 HOH A O 1
< HETATM 4138 O O . HOH E 4 . ? 14.811 40.631 2.952 1.00 33.11 ? ? ? ? ? ? 677 HOH A O 1
< HETATM 4139 O O . HOH E 4 . ? 37.290 26.961 3.040 1.00 24.12 ? ? ? ? ? ? 680 HOH A O 1
< HETATM 4140 O O . HOH E 4 . ? 20.675 32.740 8.019 1.00 27.82 ? ? ? ? ? ? 681 HOH A O 1
< HETATM 4141 O O . HOH E 4 . ? 41.942 49.690 12.450 1.00 34.53 ? ? ? ? ? ? 682 HOH A O 1
< HETATM 4142 O O . HOH E 4 . ? 4.832 37.818 -18.278 1.00 35.82 ? ? ? ? ? ? 683 HOH A O 1
< HETATM 4143 O O . HOH E 4 . ? -0.981 31.177 -1.480 1.00 32.04 ? ? ? ? ? ? 684 HOH A O 1
< HETATM 4144 O O . HOH E 4 . ? 39.957 55.754 9.914 1.00 25.13 ? ? ? ? ? ? 687 HOH A O 1
< HETATM 4145 O O . HOH E 4 . ? 15.655 29.808 -22.269 1.00 38.32 ? ? ? ? ? ? 688 HOH A O 1
< HETATM 4146 O O . HOH E 4 . ? 17.544 55.585 -1.542 1.00 39.45 ? ? ? ? ? ? 689 HOH A O 1
< HETATM 4147 O O . HOH E 4 . ? 23.452 26.061 9.956 1.00 28.60 ? ? ? ? ? ? 690 HOH A O 1
< HETATM 4148 O O . HOH E 4 . ? 7.804 55.847 -29.433 1.00 33.49 ? ? ? ? ? ? 691 HOH A O 1
< HETATM 4149 O O . HOH E 4 . ? 35.517 53.829 5.145 1.00 23.93 ? ? ? ? ? ? 692 HOH A O 1
< HETATM 4150 O O . HOH E 4 . ? 30.932 49.316 19.175 1.00 31.08 ? ? ? ? ? ? 693 HOH A O 1
< HETATM 4151 O O . HOH E 4 . ? 48.526 25.026 15.760 1.00 36.25 ? ? ? ? ? ? 694 HOH A O 1
< HETATM 4152 O O . HOH E 4 . ? 7.383 30.980 -2.297 1.00 34.23 ? ? ? ? ? ? 695 HOH A O 1
< HETATM 4153 O O . HOH E 4 . ? 40.501 13.248 11.631 1.00 33.36 ? ? ? ? ? ? 696 HOH A O 1
< HETATM 4154 O O . HOH E 4 . ? 43.564 39.924 0.185 1.00 34.64 ? ? ? ? ? ? 697 HOH A O 1
< HETATM 4155 O O . HOH E 4 . ? 18.000 26.030 -11.371 1.00 34.89 ? ? ? ? ? ? 698 HOH A O 1
< HETATM 4156 O O . HOH E 4 . ? 9.911 49.811 -4.351 1.00 28.46 ? ? ? ? ? ? 699 HOH A O 1
< HETATM 4157 O O . HOH E 4 . ? 5.808 43.151 13.229 1.00 35.29 ? ? ? ? ? ? 701 HOH A O 1
< HETATM 4158 O O . HOH E 4 . ? 37.015 12.070 18.151 1.00 32.74 ? ? ? ? ? ? 702 HOH A O 1
< HETATM 4159 O O . HOH E 4 . ? 22.720 23.360 10.970 1.00 38.94 ? ? ? ? ? ? 703 HOH A O 1
< HETATM 4160 O O . HOH E 4 . ? 46.073 35.439 10.707 1.00 30.88 ? ? ? ? ? ? 704 HOH A O 1
< HETATM 4161 O O . HOH E 4 . ? 32.556 24.146 21.109 1.00 31.98 ? ? ? ? ? ? 707 HOH A O 1
< HETATM 4162 O O . HOH E 4 . ? 45.412 34.532 21.563 1.00 37.59 ? ? ? ? ? ? 709 HOH A O 1
< HETATM 4163 O O . HOH E 4 . ? 9.568 28.818 4.343 1.00 34.80 ? ? ? ? ? ? 711 HOH A O 1
< HETATM 4164 O O . HOH E 4 . ? 6.779 29.801 -12.239 1.00 34.21 ? ? ? ? ? ? 712 HOH A O 1
< HETATM 4165 O O . HOH E 4 . ? 21.193 49.402 22.621 1.00 29.76 ? ? ? ? ? ? 713 HOH A O 1
< HETATM 4166 O O . HOH E 4 . ? 8.426 51.951 -5.108 1.00 28.41 ? ? ? ? ? ? 714 HOH A O 1
< HETATM 4167 O O . HOH E 4 . ? 39.155 29.632 26.583 1.00 34.48 ? ? ? ? ? ? 717 HOH A O 1
< HETATM 4168 O O . HOH E 4 . ? 33.203 32.873 31.466 1.00 38.97 ? ? ? ? ? ? 719 HOH A O 1
< HETATM 4169 O O . HOH E 4 . ? 18.317 32.585 -10.773 1.00 30.74 ? ? ? ? ? ? 720 HOH A O 1
< HETATM 4170 O O . HOH E 4 . ? 9.806 44.748 16.063 1.00 36.30 ? ? ? ? ? ? 721 HOH A O 1
< HETATM 4171 O O . HOH E 4 . ? 17.587 57.095 9.402 1.00 33.71 ? ? ? ? ? ? 722 HOH A O 1
< HETATM 4172 O O . HOH E 4 . ? 15.285 55.156 14.088 1.00 41.36 ? ? ? ? ? ? 724 HOH A O 1
< HETATM 4173 O O . HOH E 4 . ? 7.289 44.319 15.080 1.00 36.23 ? ? ? ? ? ? 726 HOH A O 1
< HETATM 4174 O O . HOH E 4 . ? 2.700 24.967 0.627 1.00 35.99 ? ? ? ? ? ? 727 HOH A O 1
< HETATM 4175 O O . HOH E 4 . ? 29.005 23.309 0.297 1.00 30.97 ? ? ? ? ? ? 729 HOH A O 1
< HETATM 4176 O O . HOH E 4 . ? 25.774 37.180 -10.131 1.00 30.59 ? ? ? ? ? ? 733 HOH A O 1
< HETATM 4177 O O . HOH E 4 . ? -5.954 47.721 1.050 1.00 34.05 ? ? ? ? ? ? 734 HOH A O 1
< HETATM 4178 O O . HOH E 4 . ? 40.936 50.903 5.429 1.00 31.32 ? ? ? ? ? ? 737 HOH A O 1
< HETATM 4179 O O . HOH E 4 . ? 47.966 29.008 -2.468 1.00 32.52 ? ? ? ? ? ? 738 HOH A O 1
< HETATM 4180 O O . HOH E 4 . ? 32.955 21.798 29.860 1.00 38.08 ? ? ? ? ? ? 739 HOH A O 1
< HETATM 4181 O O . HOH E 4 . ? -4.744 43.765 7.817 1.00 33.35 ? ? ? ? ? ? 743 HOH A O 1
< HETATM 4182 O O . HOH E 4 . ? 26.395 42.112 -19.741 1.00 33.65 ? ? ? ? ? ? 745 HOH A O 1
< HETATM 4183 O O . HOH E 4 . ? 26.378 25.626 26.398 1.00 41.02 ? ? ? ? ? ? 748 HOH A O 1
< HETATM 4184 O O . HOH E 4 . ? 17.686 39.941 10.923 1.00 36.85 ? ? ? ? ? ? 754 HOH A O 1
< HETATM 4185 O O . HOH E 4 . ? 35.869 40.605 29.956 1.00 37.33 ? ? ? ? ? ? 756 HOH A O 1
< HETATM 4186 O O . HOH E 4 . ? 17.793 36.429 -9.946 1.00 36.80 ? ? ? ? ? ? 761 HOH A O 1
< HETATM 4187 O O . HOH E 4 . ? 27.899 30.373 21.081 1.00 34.74 ? ? ? ? ? ? 762 HOH A O 1
< HETATM 4188 O O . HOH E 4 . ? 4.813 39.711 -16.060 1.00 40.45 ? ? ? ? ? ? 768 HOH A O 1
< HETATM 4189 O O . HOH E 4 . ? 27.490 57.812 0.976 1.00 37.44 ? ? ? ? ? ? 770 HOH A O 1
< HETATM 4190 O O . HOH E 4 . ? 25.123 21.572 5.932 1.00 35.72 ? ? ? ? ? ? 775 HOH A O 1
< HETATM 4191 O O . HOH E 4 . ? 40.061 34.173 -10.224 1.00 37.31 ? ? ? ? ? ? 777 HOH A O 1
< HETATM 4192 O O . HOH E 4 . ? 43.355 13.460 25.416 1.00 35.98 ? ? ? ? ? ? 784 HOH A O 1
< HETATM 4193 O O . HOH E 4 . ? -2.084 40.236 -9.546 1.00 34.10 ? ? ? ? ? ? 786 HOH A O 1
< HETATM 4194 O O . HOH E 4 . ? 33.393 22.371 -0.598 1.00 37.32 ? ? ? ? ? ? 787 HOH A O 1
< HETATM 4195 O O . HOH E 4 . ? 40.239 42.644 -4.702 1.00 38.89 ? ? ? ? ? ? 810 HOH A O 1
< HETATM 4196 O O . HOH E 4 . ? 36.481 37.945 -16.082 1.00 39.13 ? ? ? ? ? ? 812 HOH A O 1
< HETATM 4197 O O . HOH E 4 . ? 22.518 55.587 13.735 1.00 26.19 ? ? ? ? ? ? 832 HOH A O 1
< HETATM 4198 O O . HOH E 4 . ? 12.774 30.732 -10.200 1.00 29.32 ? ? ? ? ? ? 834 HOH A O 1
< HETATM 4199 O O . HOH E 4 . ? 12.077 51.545 3.362 1.00 33.17 ? ? ? ? ? ? 836 HOH A O 1
< HETATM 4200 O O . HOH E 4 . ? 35.184 30.356 -11.851 1.00 34.57 ? ? ? ? ? ? 841 HOH A O 1
< HETATM 4201 O O . HOH E 4 . ? 20.577 35.251 -8.495 1.00 34.88 ? ? ? ? ? ? 843 HOH A O 1
< HETATM 4202 O O . HOH E 4 . ? -6.889 43.837 6.361 1.00 33.18 ? ? ? ? ? ? 844 HOH A O 1
< HETATM 4203 O O . HOH E 4 . ? -8.891 42.188 5.799 1.00 30.21 ? ? ? ? ? ? 845 HOH A O 1
< HETATM 4204 O O . HOH E 4 . ? 21.714 29.587 3.671 1.00 36.03 ? ? ? ? ? ? 846 HOH A O 1
< HETATM 4205 O O . HOH E 4 . ? 24.362 30.819 -2.221 1.00 34.46 ? ? ? ? ? ? 847 HOH A O 1
< HETATM 4206 O O . HOH E 4 . ? 25.354 39.087 29.278 1.00 40.70 ? ? ? ? ? ? 850 HOH A O 1
< HETATM 4207 O O . HOH E 4 . ? 44.966 34.834 16.620 1.00 33.41 ? ? ? ? ? ? 852 HOH A O 1
< HETATM 4208 O O . HOH E 4 . ? 41.903 16.110 28.125 1.00 36.71 ? ? ? ? ? ? 854 HOH A O 1
< HETATM 4209 O O . HOH E 4 . ? 43.940 38.317 -8.386 1.00 25.13 ? ? ? ? ? ? 855 HOH A O 1
< HETATM 4210 O O . HOH E 4 . ? 44.914 37.557 -0.121 1.00 41.06 ? ? ? ? ? ? 856 HOH A O 1
< HETATM 4211 O O . HOH E 4 . ? 43.596 17.838 8.543 1.00 35.44 ? ? ? ? ? ? 883 HOH A O 1
< HETATM 4212 O O . HOH E 4 . ? 35.578 39.158 -11.040 1.00 33.35 ? ? ? ? ? ? 890 HOH A O 1
< HETATM 4213 O O . HOH E 4 . ? 37.604 44.822 -12.584 1.00 33.37 ? ? ? ? ? ? 891 HOH A O 1
< HETATM 4214 O O . HOH E 4 . ? 28.605 51.427 22.041 1.00 35.69 ? ? ? ? ? ? 900 HOH A O 1
< HETATM 4215 O O . HOH E 4 . ? 1.965 46.695 -23.769 1.00 42.03 ? ? ? ? ? ? 901 HOH A O 1
< HETATM 4216 O O . HOH E 4 . ? 27.362 26.461 -13.161 1.00 38.76 ? ? ? ? ? ? 902 HOH A O 1
< HETATM 4217 O O . HOH E 4 . ? 33.880 55.575 -1.021 1.00 42.44 ? ? ? ? ? ? 903 HOH A O 1
< HETATM 4218 O O . HOH E 4 . ? 36.095 55.797 1.339 1.00 39.30 ? ? ? ? ? ? 904 HOH A O 1
< HETATM 4219 O O . HOH E 4 . ? 25.854 52.564 -7.968 1.00 44.55 ? ? ? ? ? ? 905 HOH A O 1
< HETATM 4220 O O . HOH E 4 . ? 22.346 27.408 15.099 1.00 34.92 ? ? ? ? ? ? 906 HOH A O 1
< HETATM 4221 O O . HOH E 4 . ? 3.748 28.050 5.154 1.00 40.14 ? ? ? ? ? ? 908 HOH A O 1
< HETATM 4222 O O . HOH E 4 . ? -1.861 47.140 7.452 1.00 39.87 ? ? ? ? ? ? 909 HOH A O 1
< HETATM 4223 O O . HOH E 4 . ? 16.975 31.524 -1.528 1.00 40.58 ? ? ? ? ? ? 910 HOH A O 1
< HETATM 4224 O O . HOH E 4 . ? 14.847 33.740 -2.718 1.00 32.81 ? ? ? ? ? ? 911 HOH A O 1
< loop_
< _pdbx_poly_seq_scheme.asym_id
< _pdbx_poly_seq_scheme.entity_id
< _pdbx_poly_seq_scheme.seq_id
< _pdbx_poly_seq_scheme.mon_id
< _pdbx_poly_seq_scheme.ndb_seq_num
< _pdbx_poly_seq_scheme.pdb_seq_num
< _pdbx_poly_seq_scheme.auth_seq_num
< _pdbx_poly_seq_scheme.pdb_mon_id
< _pdbx_poly_seq_scheme.auth_mon_id
< _pdbx_poly_seq_scheme.pdb_strand_id
< _pdbx_poly_seq_scheme.pdb_ins_code
< _pdbx_poly_seq_scheme.hetero
< A 1 1 MET 1 -20 ? ? ? A . n
< A 1 2 GLY 2 -19 ? ? ? A . n
< A 1 3 HIS 3 -18 ? ? ? A . n
< A 1 4 HIS 4 -17 ? ? ? A . n
< A 1 5 HIS 5 -16 ? ? ? A . n
< A 1 6 HIS 6 -15 ? ? ? A . n
< A 1 7 HIS 7 -14 ? ? ? A . n
< A 1 8 HIS 8 -13 ? ? ? A . n
< A 1 9 ASP 9 -12 ? ? ? A . n
< A 1 10 TYR 10 -11 ? ? ? A . n
< A 1 11 ASP 11 -10 ? ? ? A . n
< A 1 12 ILE 12 -9 ? ? ? A . n
< A 1 13 PRO 13 -8 ? ? ? A . n
< A 1 14 THR 14 -7 ? ? ? A . n
< A 1 15 THR 15 -6 ? ? ? A . n
< A 1 16 GLU 16 -5 ? ? ? A . n
< A 1 17 ASN 17 -4 ? ? ? A . n
< A 1 18 LEU 18 -3 ? ? ? A . n
< A 1 19 TYR 19 -2 ? ? ? A . n
< A 1 20 PHE 20 -1 ? ? ? A . n
< A 1 21 GLN 21 0 ? ? ? A . n
< A 1 22 GLY 22 1 ? ? ? A . n
< A 1 23 MET 23 2 ? ? ? A . n
< A 1 24 THR 24 3 ? ? ? A . n
< A 1 25 ASP 25 4 4 ASP ALA A . n
< A 1 26 LEU 26 5 5 LEU LEU A . n
< A 1 27 ASN 27 6 6 ASN ASN A . n
< A 1 28 LYS 28 7 7 LYS LYS A . n
< A 1 29 LEU 29 8 8 LEU LEU A . n
< A 1 30 VAL 30 9 9 VAL VAL A . n
< A 1 31 LYS 31 10 10 LYS LYS A . n
< A 1 32 GLU 32 11 11 GLU GLU A . n
< A 1 33 LEU 33 12 12 LEU LEU A . n
< A 1 34 ASN 34 13 13 ASN ASN A . n
< A 1 35 ASP 35 14 14 ASP ASP A . n
< A 1 36 LEU 36 15 15 LEU LEU A . n
< A 1 37 GLY 37 16 16 GLY GLY A . n
< A 1 38 LEU 38 17 17 LEU LEU A . n
< A 1 39 THR 39 18 18 THR THR A . n
< A 1 40 ASP 40 19 19 ASP ASP A . n
< A 1 41 VAL 41 20 20 VAL VAL A . n
< A 1 42 LYS 42 21 21 LYS LYS A . n
< A 1 43 GLU 43 22 22 GLU GLU A . n
< A 1 44 ILE 44 23 23 ILE ILE A . n
< A 1 45 VAL 45 24 24 VAL VAL A . n
< A 1 46 TYR 46 25 25 TYR ALA A . n
< A 1 47 ASN 47 26 26 ASN ASN A . n
< A 1 48 PRO 48 27 27 PRO PRO A . n
< A 1 49 SER 49 28 28 SER SER A . n
< A 1 50 TYR 50 29 29 TYR TYR A . n
< A 1 51 GLU 51 30 30 GLU GLU A . n
< A 1 52 GLN 52 31 31 GLN GLN A . n
< A 1 53 LEU 53 32 32 LEU LEU A . n
< A 1 54 PHE 54 33 33 PHE PHE A . n
< A 1 55 GLU 55 34 34 GLU GLU A . n
< A 1 56 GLU 56 35 35 GLU GLU A . n
< A 1 57 GLU 57 36 36 GLU GLU A . n
< A 1 58 THR 58 37 37 THR THR A . n
< A 1 59 LYS 59 38 38 LYS LYS A . n
< A 1 60 PRO 60 39 39 PRO PRO A . n
< A 1 61 GLY 61 40 40 GLY GLY A . n
< A 1 62 LEU 62 41 41 LEU LEU A . n
< A 1 63 GLU 63 42 42 GLU GLU A . n
< A 1 64 GLY 64 43 43 GLY GLY A . n
< A 1 65 PHE 65 44 44 PHE PHE A . n
< A 1 66 ASP 66 45 45 ASP ASP A . n
< A 1 67 LYS 67 46 46 LYS ALA A . n
< A 1 68 GLY 68 47 47 GLY GLY A . n
< A 1 69 THR 69 48 48 THR THR A . n
< A 1 70 LEU 70 49 49 LEU LEU A . n
< A 1 71 THR 71 50 50 THR THR A . n
< A 1 72 THR 72 51 51 THR THR A . n
< A 1 73 LEU 73 52 52 LEU LEU A . n
< A 1 74 GLY 74 53 53 GLY GLY A . n
< A 1 75 ALA 75 54 54 ALA ALA A . n
< A 1 76 VAL 76 55 55 VAL VAL A . n
< A 1 77 ALA 77 56 56 ALA ALA A . n
< A 1 78 VAL 78 57 57 VAL VAL A . n
< A 1 79 ASP 79 58 58 ASP ASP A . n
< A 1 80 THR 80 59 59 THR THR A . n
< A 1 81 GLY 81 60 60 GLY GLY A . n
< A 1 82 ILE 82 61 61 ILE ILE A . n
< A 1 83 PHE 83 62 62 PHE PHE A . n
< A 1 84 THR 84 63 63 THR THR A . n
< A 1 85 GLY 85 64 64 GLY GLY A . n
< A 1 86 ARG 86 65 65 ARG ARG A . n
< A 1 87 SER 87 66 66 SER SER A . n
< A 1 88 PRO 88 67 67 PRO PRO A . n
< A 1 89 LYS 89 68 68 LYS LYS A . n
< A 1 90 ASP 90 69 69 ASP ASP A . n
< A 1 91 LYS 91 70 70 LYS LYS A . n
< A 1 92 TYR 92 71 71 TYR TYR A . n
< A 1 93 ILE 93 72 72 ILE ILE A . n
< A 1 94 VAL 94 73 73 VAL VAL A . n
< A 1 95 CYS 95 74 74 CYS CYS A . n
< A 1 96 ASP 96 75 75 ASP ASP A . n
< A 1 97 GLU 97 76 76 GLU GLU A . n
< A 1 98 THR 98 77 77 THR THR A . n
< A 1 99 THR 99 78 78 THR THR A . n
< A 1 100 LYS 100 79 79 LYS LYS A . n
< A 1 101 ASP 101 80 80 ASP ASP A . n
< A 1 102 THR 102 81 81 THR THR A . n
< A 1 103 VAL 103 82 82 VAL VAL A . n
< A 1 104 TRP 104 83 83 TRP TRP A . n
< A 1 105 TRP 105 84 84 TRP TRP A . n
< A 1 106 ASN 106 85 85 ASN ASN A . n
< A 1 107 SER 107 86 86 SER SER A . n
< A 1 108 GLU 108 87 87 GLU GLU A . n
< A 1 109 ALA 109 88 88 ALA ALA A . n
< A 1 110 ALA 110 90 90 ALA ALA A . n
< A 1 111 LYS 111 91 91 LYS LYS A . n
< A 1 112 ASN 112 92 92 ASN ASN A . n
< A 1 113 ASP 113 93 93 ASP ASP A . n
< A 1 114 ASN 114 94 94 ASN ASN A . n
< A 1 115 LYS 115 95 95 LYS LYS A . n
< A 1 116 PRO 116 96 96 PRO PRO A . n
< A 1 117 MET 117 97 97 MET MET A . n
< A 1 118 THR 118 98 98 THR THR A . n
< A 1 119 GLN 119 99 99 GLN GLN A . n
< A 1 120 GLU 120 100 100 GLU GLU A . n
< A 1 121 THR 121 101 101 THR THR A . n
< A 1 122 TRP 122 102 102 TRP TRP A . n
< A 1 123 LYS 123 103 103 LYS LYS A . n
< A 1 124 SER 124 104 104 SER SER A . n
< A 1 125 LEU 125 105 105 LEU LEU A . n
< A 1 126 ARG 126 106 106 ARG ARG A . n
< A 1 127 GLU 127 107 107 GLU GLU A . n
< A 1 128 LEU 128 108 108 LEU LEU A . n
< A 1 129 VAL 129 109 109 VAL VAL A . n
< A 1 130 ALA 130 110 110 ALA ALA A . n
< A 1 131 LYS 131 111 111 LYS ALA A . n
< A 1 132 GLN 132 112 112 GLN GLN A . n
< A 1 133 LEU 133 113 113 LEU LEU A . n
< A 1 134 SER 134 114 114 SER SER A . n
< A 1 135 GLY 135 115 115 GLY GLY A . n
< A 1 136 LYS 136 116 116 LYS LYS A . n
< A 1 137 ARG 137 117 117 ARG ARG A . n
< A 1 138 LEU 138 118 118 LEU LEU A . n
< A 1 139 PHE 139 119 119 PHE PHE A . n
< A 1 140 VAL 140 120 120 VAL VAL A . n
< A 1 141 VAL 141 121 121 VAL VAL A . n
< A 1 142 GLU 142 122 122 GLU GLU A . n
< A 1 143 GLY 143 123 123 GLY GLY A . n
< A 1 144 TYR 144 124 124 TYR TYR A . n
< A 1 145 CYS 145 125 125 CYS CYS A . n
< A 1 146 GLY 146 126 126 GLY GLY A . n
< A 1 147 ALA 147 127 127 ALA ALA A . n
< A 1 148 SER 148 128 128 SER SER A . n
< A 1 149 GLU 149 129 129 GLU GLU A . n
< A 1 150 LYS 150 130 130 LYS LYS A . n
< A 1 151 HIS 151 131 131 HIS HIS A . n
< A 1 152 ARG 152 132 132 ARG ARG A . n
< A 1 153 ILE 153 133 133 ILE ILE A . n
< A 1 154 GLY 154 134 134 GLY GLY A . n
< A 1 155 VAL 155 135 135 VAL VAL A . n
< A 1 156 ARG 156 136 136 ARG ARG A . n
< A 1 157 MET 157 137 137 MET MET A . n
< A 1 158 VAL 158 138 138 VAL VAL A . n
< A 1 159 THR 159 139 139 THR THR A . n
< A 1 160 GLU 160 140 140 GLU GLU A . n
< A 1 161 VAL 161 141 141 VAL VAL A . n
< A 1 162 ALA 162 142 142 ALA ALA A . n
< A 1 163 TRP 163 143 143 TRP TRP A . n
< A 1 164 GLN 164 144 144 GLN GLN A . n
< A 1 165 ALA 165 145 145 ALA ALA A . n
< A 1 166 HIS 166 146 146 HIS HIS A . n
< A 1 167 PHE 167 147 147 PHE PHE A . n
< A 1 168 VAL 168 148 148 VAL VAL A . n
< A 1 169 LYS 169 149 149 LYS LYS A . n
< A 1 170 ASN 170 150 150 ASN ASN A . n
< A 1 171 MET 171 151 151 MET MET A . n
< A 1 172 PHE 172 152 152 PHE PHE A . n
< A 1 173 ILE 173 153 153 ILE ILE A . n
< A 1 174 ARG 174 154 154 ARG ARG A . n
< A 1 175 PRO 175 155 155 PRO PRO A . n
< A 1 176 THR 176 156 156 THR THR A . n
< A 1 177 ASP 177 157 157 ASP ASP A . n
< A 1 178 GLU 178 158 158 GLU ALA A . n
< A 1 179 GLU 179 159 159 GLU GLU A . n
< A 1 180 LEU 180 160 160 LEU LEU A . n
< A 1 181 LYS 181 161 161 LYS ALA A . n
< A 1 182 ASN 182 162 162 ASN ALA A . n
< A 1 183 PHE 183 163 163 PHE PHE A . n
< A 1 184 LYS 184 164 164 LYS ALA A . n
< A 1 185 ALA 185 165 165 ALA ALA A . n
< A 1 186 ASP 186 166 166 ASP ASP A . n
< A 1 187 PHE 187 167 167 PHE PHE A . n
< A 1 188 THR 188 168 168 THR THR A . n
< A 1 189 VAL 189 169 169 VAL VAL A . n
< A 1 190 LEU 190 170 170 LEU LEU A . n
< A 1 191 ASN 191 171 171 ASN ASN A . n
< A 1 192 GLY 192 172 172 GLY GLY A . n
< A 1 193 ALA 193 173 173 ALA ALA A . n
< A 1 194 LYS 194 174 174 LYS LYS A . n
< A 1 195 CYS 195 175 175 CYS CYS A . n
< A 1 196 THR 196 176 176 THR THR A . n
< A 1 197 ASN 197 177 177 ASN ASN A . n
< A 1 198 PRO 198 178 178 PRO PRO A . n
< A 1 199 ASN 199 179 179 ASN ASN A . n
< A 1 200 TRP 200 180 180 TRP TRP A . n
< A 1 201 LYS 201 181 181 LYS LYS A . n
< A 1 202 GLU 202 182 182 GLU GLU A . n
< A 1 203 GLN 203 183 183 GLN GLN A . n
< A 1 204 GLY 204 184 184 GLY GLY A . n
< A 1 205 LEU 205 185 185 LEU LEU A . n
< A 1 206 ASN 206 186 186 ASN ASN A . n
< A 1 207 SER 207 187 187 SER SER A . n
< A 1 208 GLU 208 188 188 GLU GLU A . n
< A 1 209 ASN 209 189 189 ASN ASN A . n
< A 1 210 PHE 210 190 190 PHE PHE A . n
< A 1 211 VAL 211 191 191 VAL VAL A . n
< A 1 212 ALA 212 192 192 ALA ALA A . n
< A 1 213 PHE 213 193 193 PHE PHE A . n
< A 1 214 ASN 214 194 194 ASN ASN A . n
< A 1 215 ILE 215 195 195 ILE ILE A . n
< A 1 216 THR 216 196 196 THR THR A . n
< A 1 217 GLU 217 197 197 GLU GLU A . n
< A 1 218 GLY 218 198 198 GLY GLY A . n
< A 1 219 ILE 219 199 199 ILE ILE A . n
< A 1 220 GLN 220 200 200 GLN GLN A . n
< A 1 221 LEU 221 201 201 LEU LEU A . n
< A 1 222 ILE 222 202 202 ILE ILE A . n
< A 1 223 GLY 223 203 203 GLY GLY A . n
< A 1 224 GLY 224 204 204 GLY GLY A . n
< A 1 225 THR 225 205 205 THR THR A . n
< A 1 226 TRP 226 206 206 TRP TRP A . n
< A 1 227 TYR 227 207 207 TYR TYR A . n
< A 1 228 GLY 228 208 208 GLY GLY A . n
< A 1 229 GLY 229 209 209 GLY GLY A . n
< A 1 230 GLU 230 210 210 GLU GLU A . n
< A 1 231 MET 231 211 211 MET MET A . n
< A 1 232 LYS 232 212 212 LYS LYS A . n
< A 1 233 LYS 233 213 213 LYS LYS A . n
< A 1 234 GLY 234 214 214 GLY GLY A . n
< A 1 235 MET 235 215 215 MET MET A . n
< A 1 236 PHE 236 216 216 PHE PHE A . n
< A 1 237 SER 237 217 217 SER SER A . n
< A 1 238 MET 238 218 218 MET MET A . n
< A 1 239 MET 239 219 219 MET MET A . n
< A 1 240 ASN 240 220 220 ASN ASN A . n
< A 1 241 TYR 241 221 221 TYR TYR A . n
< A 1 242 PHE 242 222 222 PHE PHE A . n
< A 1 243 LEU 243 223 223 LEU LEU A . n
< A 1 244 PRO 244 224 224 PRO PRO A . n
< A 1 245 LEU 245 225 225 LEU LEU A . n
< A 1 246 LYS 246 226 226 LYS LYS A . n
< A 1 247 GLY 247 227 227 GLY GLY A . n
< A 1 248 VAL 248 228 228 VAL VAL A . n
< A 1 249 ALA 249 229 229 ALA ALA A . n
< A 1 250 SER 250 230 230 SER SER A . n
< A 1 251 MET 251 231 231 MET MET A . n
< A 1 252 HIS 252 232 232 HIS HIS A . n
< A 1 253 CYS 253 233 233 CYS CYS A . n
< A 1 254 SER 254 234 234 SER SER A . n
< A 1 255 ALA 255 235 235 ALA ALA A . n
< A 1 256 ASN 256 236 236 ASN ASN A . n
< A 1 257 VAL 257 237 237 VAL VAL A . n
< A 1 258 GLY 258 238 238 GLY GLY A . n
< A 1 259 LYS 259 239 239 LYS LYS A . n
< A 1 260 ASP 260 240 240 ASP ASP A . n
< A 1 261 GLY 261 241 241 GLY GLY A . n
< A 1 262 ASP 262 242 242 ASP ASP A . n
< A 1 263 VAL 263 243 243 VAL VAL A . n
< A 1 264 ALA 264 244 244 ALA ALA A . n
< A 1 265 ILE 265 245 245 ILE ILE A . n
< A 1 266 PHE 266 246 246 PHE PHE A . n
< A 1 267 PHE 267 247 247 PHE PHE A . n
< A 1 268 GLY 268 248 248 GLY GLY A . n
< A 1 269 LEU 269 249 249 LEU LEU A . n
< A 1 270 SER 270 250 250 SER SER A . n
< A 1 271 GLY 271 251 251 GLY GLY A . n
< A 1 272 THR 272 252 252 THR THR A . n
< A 1 273 GLY 273 253 253 GLY GLY A . n
< A 1 274 LYS 274 254 254 LYS LYS A . n
< A 1 275 THR 275 255 255 THR THR A . n
< A 1 276 THR 276 256 256 THR THR A . n
< A 1 277 LEU 277 257 257 LEU LEU A . n
< A 1 278 SER 278 258 258 SER SER A . n
< A 1 279 THR 279 259 259 THR THR A . n
< A 1 280 ASP 280 260 260 ASP ASP A . n
< A 1 281 PRO 281 261 261 PRO PRO A . n
< A 1 282 LYS 282 262 262 LYS LYS A . n
< A 1 283 ARG 283 263 263 ARG ARG A . n
< A 1 284 GLN 284 264 264 GLN GLN A . n
< A 1 285 LEU 285 265 265 LEU LEU A . n
< A 1 286 ILE 286 266 266 ILE ILE A . n
< A 1 287 GLY 287 267 267 GLY GLY A . n
< A 1 288 ASP 288 268 268 ASP ASP A . n
< A 1 289 ASP 289 269 269 ASP ASP A . n
< A 1 290 GLU 290 270 270 GLU GLU A . n
< A 1 291 HIS 291 271 271 HIS HIS A . n
< A 1 292 GLY 292 272 272 GLY GLY A . n
< A 1 293 TRP 293 273 273 TRP TRP A . n
< A 1 294 ASP 294 274 274 ASP ASP A . n
< A 1 295 GLU 295 275 275 GLU GLU A . n
< A 1 296 SER 296 276 276 SER SER A . n
< A 1 297 GLY 297 277 277 GLY GLY A . n
< A 1 298 VAL 298 278 278 VAL VAL A . n
< A 1 299 PHE 299 279 279 PHE PHE A . n
< A 1 300 ASN 300 280 280 ASN ASN A . n
< A 1 301 PHE 301 281 281 PHE PHE A . n
< A 1 302 GLU 302 282 282 GLU GLU A . n
< A 1 303 GLY 303 283 283 GLY GLY A . n
< A 1 304 GLY 304 284 284 GLY GLY A . n
< A 1 305 CYS 305 285 285 CYS CYS A . n
< A 1 306 TYR 306 286 286 TYR TYR A . n
< A 1 307 ALA 307 287 287 ALA ALA A . n
< A 1 308 LYS 308 288 288 LYS LYS A . n
< A 1 309 THR 309 289 289 THR THR A . n
< A 1 310 ILE 310 290 290 ILE ILE A . n
< A 1 311 ASN 311 291 291 ASN ASN A . n
< A 1 312 LEU 312 292 292 LEU LEU A . n
< A 1 313 SER 313 293 293 SER SER A . n
< A 1 314 GLN 314 294 294 GLN GLN A . n
< A 1 315 GLU 315 295 295 GLU ALA A . n
< A 1 316 ASN 316 296 296 ASN ASN A . n
< A 1 317 GLU 317 297 297 GLU GLU A . n
< A 1 318 PRO 318 298 298 PRO PRO A . n
< A 1 319 ASP 319 299 299 ASP ASP A . n
< A 1 320 ILE 320 300 300 ILE ILE A . n
< A 1 321 TYR 321 301 301 TYR TYR A . n
< A 1 322 GLY 322 302 302 GLY GLY A . n
< A 1 323 ALA 323 303 303 ALA ALA A . n
< A 1 324 ILE 324 304 304 ILE ILE A . n
< A 1 325 ARG 325 305 305 ARG ARG A . n
< A 1 326 ARG 326 306 306 ARG ARG A . n
< A 1 327 ASP 327 307 307 ASP ASP A . n
< A 1 328 ALA 328 308 308 ALA ALA A . n
< A 1 329 LEU 329 309 309 LEU LEU A . n
< A 1 330 LEU 330 310 310 LEU LEU A . n
< A 1 331 GLU 331 311 311 GLU GLU A . n
< A 1 332 ASN 332 312 312 ASN ASN A . n
< A 1 333 VAL 333 313 313 VAL VAL A . n
< A 1 334 VAL 334 314 314 VAL VAL A . n
< A 1 335 VAL 335 315 315 VAL VAL A . n
< A 1 336 ARG 336 316 316 ARG ARG A . n
< A 1 337 ALA 337 317 317 ALA ALA A . n
< A 1 338 ASP 338 318 318 ASP ASP A . n
< A 1 339 GLY 339 319 319 GLY GLY A . n
< A 1 340 SER 340 320 320 SER SER A . n
< A 1 341 VAL 341 321 321 VAL VAL A . n
< A 1 342 ASP 342 322 322 ASP ASP A . n
< A 1 343 PHE 343 323 323 PHE PHE A . n
< A 1 344 ASP 344 324 324 ASP ASP A . n
< A 1 345 ASP 345 325 325 ASP ASP A . n
< A 1 346 GLY 346 326 326 GLY GLY A . n
< A 1 347 SER 347 327 327 SER SER A . n
< A 1 348 LYS 348 328 328 LYS LYS A . n
< A 1 349 THR 349 329 329 THR THR A . n
< A 1 350 GLU 350 330 330 GLU GLU A . n
< A 1 351 ASN 351 331 331 ASN ASN A . n
< A 1 352 THR 352 332 332 THR THR A . n
< A 1 353 ARG 353 333 333 ARG ARG A . n
< A 1 354 VAL 354 334 334 VAL VAL A . n
< A 1 355 SER 355 335 335 SER SER A . n
< A 1 356 TYR 356 336 336 TYR TYR A . n
< A 1 357 PRO 357 337 337 PRO PRO A . n
< A 1 358 ILE 358 338 338 ILE ILE A . n
< A 1 359 TYR 359 339 339 TYR TYR A . n
< A 1 360 HIS 360 340 340 HIS HIS A . n
< A 1 361 ILE 361 341 341 ILE ILE A . n
< A 1 362 ASP 362 342 342 ASP ASP A . n
< A 1 363 ASN 363 343 343 ASN ASN A . n
< A 1 364 ILE 364 344 344 ILE ILE A . n
< A 1 365 VAL 365 345 345 VAL VAL A . n
< A 1 366 ARG 366 346 346 ARG ARG A . n
< A 1 367 PRO 367 347 347 PRO PRO A . n
< A 1 368 VAL 368 348 348 VAL VAL A . n
< A 1 369 SER 369 349 349 SER SER A . n
< A 1 370 LYS 370 350 350 LYS LYS A . n
< A 1 371 ALA 371 351 351 ALA ALA A . n
< A 1 372 GLY 372 352 352 GLY GLY A . n
< A 1 373 HIS 373 353 353 HIS HIS A . n
< A 1 374 ALA 374 354 354 ALA ALA A . n
< A 1 375 THR 375 355 355 THR THR A . n
< A 1 376 LYS 376 356 356 LYS LYS A . n
< A 1 377 VAL 377 357 357 VAL VAL A . n
< A 1 378 ILE 378 358 358 ILE ILE A . n
< A 1 379 PHE 379 359 359 PHE PHE A . n
< A 1 380 LEU 380 360 360 LEU LEU A . n
< A 1 381 THR 381 361 361 THR THR A . n
< A 1 382 ALA 382 362 362 ALA ALA A . n
< A 1 383 ASP 383 363 363 ASP ASP A . n
< A 1 384 ALA 384 364 364 ALA ALA A . n
< A 1 385 PHE 385 365 365 PHE PHE A . n
< A 1 386 GLY 386 366 366 GLY GLY A . n
< A 1 387 VAL 387 367 367 VAL VAL A . n
< A 1 388 LEU 388 368 368 LEU LEU A . n
< A 1 389 PRO 389 369 369 PRO PRO A . n
< A 1 390 PRO 390 370 370 PRO PRO A . n
< A 1 391 VAL 391 371 371 VAL VAL A . n
< A 1 392 SER 392 372 372 SER SER A . n
< A 1 393 LYS 393 373 373 LYS LYS A . n
< A 1 394 LEU 394 374 374 LEU LEU A . n
< A 1 395 THR 395 375 375 THR THR A . n
< A 1 396 PRO 396 376 376 PRO PRO A . n
< A 1 397 GLU 397 377 377 GLU GLU A . n
< A 1 398 GLN 398 378 378 GLN GLN A . n
< A 1 399 THR 399 379 379 THR THR A . n
< A 1 400 GLU 400 380 380 GLU GLU A . n
< A 1 401 TYR 401 381 381 TYR TYR A . n
< A 1 402 TYR 402 382 382 TYR TYR A . n
< A 1 403 PHE 403 383 383 PHE PHE A . n
< A 1 404 LEU 404 384 384 LEU LEU A . n
< A 1 405 SER 405 385 385 SER SER A . n
< A 1 406 GLY 406 386 386 GLY GLY A . n
< A 1 407 PHE 407 387 387 PHE PHE A . n
< A 1 408 THR 408 388 388 THR THR A . n
< A 1 409 ALA 409 389 389 ALA ALA A . n
< A 1 410 LYS 410 390 390 LYS LYS A . n
< A 1 411 LEU 411 391 391 LEU LEU A . n
< A 1 412 ALA 412 392 ? ? ? A . n
< A 1 413 GLY 413 393 ? ? ? A . n
< A 1 414 THR 414 394 ? ? ? A . n
< A 1 415 GLU 415 395 ? ? ? A . n
< A 1 416 ARG 416 396 ? ? ? A . n
< A 1 417 GLY 417 397 ? ? ? A . n
< A 1 418 VAL 418 398 ? ? ? A . n
< A 1 419 THR 419 399 ? ? ? A . n
< A 1 420 GLU 420 400 400 GLU GLU A . n
< A 1 421 PRO 421 401 401 PRO PRO A . n
< A 1 422 THR 422 402 402 THR THR A . n
< A 1 423 PRO 423 403 403 PRO PRO A . n
< A 1 424 THR 424 404 404 THR THR A . n
< A 1 425 PHE 425 405 405 PHE PHE A . n
< A 1 426 SER 426 406 406 SER SER A . n
< A 1 427 ALA 427 407 407 ALA ALA A . n
< A 1 428 CYS 428 408 408 CYS CYS A . n
< A 1 429 PHE 429 409 409 PHE PHE A . n
< A 1 430 GLY 430 410 410 GLY GLY A . n
< A 1 431 ALA 431 411 411 ALA ALA A . n
< A 1 432 ALA 432 412 412 ALA ALA A . n
< A 1 433 PHE 433 413 413 PHE PHE A . n
< A 1 434 LEU 434 414 414 LEU LEU A . n
< A 1 435 SER 435 415 415 SER SER A . n
< A 1 436 LEU 436 416 416 LEU LEU A . n
< A 1 437 HIS 437 417 417 HIS HIS A . n
< A 1 438 PRO 438 418 418 PRO PRO A . n
< A 1 439 ILE 439 419 419 ILE ILE A . n
< A 1 440 GLN 440 420 420 GLN GLN A . n
< A 1 441 TYR 441 421 421 TYR TYR A . n
< A 1 442 ALA 442 422 422 ALA ALA A . n
< A 1 443 ASP 443 423 423 ASP ASP A . n
< A 1 444 VAL 444 424 424 VAL VAL A . n
< A 1 445 LEU 445 425 425 LEU LEU A . n
< A 1 446 VAL 446 426 426 VAL VAL A . n
< A 1 447 GLU 447 427 427 GLU GLU A . n
< A 1 448 ARG 448 428 428 ARG ARG A . n
< A 1 449 MET 449 429 429 MET MET A . n
< A 1 450 LYS 450 430 430 LYS LYS A . n
< A 1 451 ALA 451 431 431 ALA ALA A . n
< A 1 452 SER 452 432 432 SER SER A . n
< A 1 453 GLY 453 433 433 GLY GLY A . n
< A 1 454 ALA 454 434 434 ALA ALA A . n
< A 1 455 GLU 455 435 435 GLU GLU A . n
< A 1 456 ALA 456 436 436 ALA ALA A . n
< A 1 457 TYR 457 437 437 TYR TYR A . n
< A 1 458 LEU 458 438 438 LEU LEU A . n
< A 1 459 VAL 459 439 439 VAL VAL A . n
< A 1 460 ASN 460 440 440 ASN ASN A . n
< A 1 461 THR 461 441 441 THR THR A . n
< A 1 462 GLY 462 442 442 GLY GLY A . n
< A 1 463 TRP 463 443 443 TRP TRP A . n
< A 1 464 ASN 464 444 444 ASN ASN A . n
< A 1 465 GLY 465 445 445 GLY GLY A . n
< A 1 466 THR 466 446 446 THR THR A . n
< A 1 467 GLY 467 447 447 GLY GLY A . n
< A 1 468 LYS 468 448 448 LYS LYS A . n
< A 1 469 ARG 469 449 449 ARG ARG A . n
< A 1 470 ILE 470 450 450 ILE ILE A . n
< A 1 471 SER 471 451 451 SER SER A . n
< A 1 472 ILE 472 452 452 ILE ILE A . n
< A 1 473 LYS 473 453 453 LYS LYS A . n
< A 1 474 ASP 474 454 454 ASP ASP A . n
< A 1 475 THR 475 455 455 THR THR A . n
< A 1 476 ARG 476 456 456 ARG ARG A . n
< A 1 477 GLY 477 457 457 GLY GLY A . n
< A 1 478 ILE 478 458 458 ILE ILE A . n
< A 1 479 ILE 479 459 459 ILE ILE A . n
< A 1 480 ASP 480 460 460 ASP ASP A . n
< A 1 481 ALA 481 461 461 ALA ALA A . n
< A 1 482 ILE 482 462 462 ILE ILE A . n
< A 1 483 LEU 483 463 463 LEU LEU A . n
< A 1 484 ASP 484 464 464 ASP ASP A . n
< A 1 485 GLY 485 465 465 GLY GLY A . n
< A 1 486 SER 486 466 466 SER SER A . n
< A 1 487 ILE 487 467 467 ILE ILE A . n
< A 1 488 GLU 488 468 468 GLU GLU A . n
< A 1 489 LYS 489 469 469 LYS LYS A . n
< A 1 490 ALA 490 470 470 ALA ALA A . n
< A 1 491 GLU 491 471 471 GLU GLU A . n
< A 1 492 MET 492 472 472 MET MET A . n
< A 1 493 GLY 493 473 473 GLY GLY A . n
< A 1 494 GLU 494 474 474 GLU GLU A . n
< A 1 495 LEU 495 475 475 LEU LEU A . n
< A 1 496 PRO 496 476 476 PRO PRO A . n
< A 1 497 ILE 497 477 477 ILE ILE A . n
< A 1 498 PHE 498 478 478 PHE PHE A . n
< A 1 499 ASN 499 479 479 ASN ASN A . n
< A 1 500 LEU 500 480 480 LEU LEU A . n
< A 1 501 ALA 501 481 481 ALA ALA A . n
< A 1 502 ILE 502 482 482 ILE ILE A . n
< A 1 503 PRO 503 483 483 PRO PRO A . n
< A 1 504 LYS 504 484 484 LYS LYS A . n
< A 1 505 ALA 505 485 485 ALA ALA A . n
< A 1 506 LEU 506 486 486 LEU LEU A . n
< A 1 507 PRO 507 487 487 PRO PRO A . n
< A 1 508 GLY 508 488 488 GLY GLY A . n
< A 1 509 VAL 509 489 489 VAL VAL A . n
< A 1 510 ASP 510 490 490 ASP ASP A . n
< A 1 511 PRO 511 491 491 PRO PRO A . n
< A 1 512 ALA 512 492 492 ALA ALA A . n
< A 1 513 ILE 513 493 493 ILE ILE A . n
< A 1 514 LEU 514 494 494 LEU LEU A . n
< A 1 515 ASP 515 495 495 ASP ASP A . n
< A 1 516 PRO 516 496 496 PRO PRO A . n
< A 1 517 ARG 517 497 497 ARG ARG A . n
< A 1 518 ASP 518 498 498 ASP ASP A . n
< A 1 519 THR 519 499 499 THR THR A . n
< A 1 520 TYR 520 500 500 TYR TYR A . n
< A 1 521 ALA 521 501 501 ALA ALA A . n
< A 1 522 ASP 522 502 502 ASP ASP A . n
< A 1 523 LYS 523 503 503 LYS LYS A . n
< A 1 524 ALA 524 504 504 ALA ALA A . n
< A 1 525 GLN 525 505 505 GLN GLN A . n
< A 1 526 TRP 526 506 506 TRP TRP A . n
< A 1 527 GLN 527 507 507 GLN GLN A . n
< A 1 528 VAL 528 508 508 VAL VAL A . n
< A 1 529 LYS 529 509 509 LYS LYS A . n
< A 1 530 ALA 530 510 510 ALA ALA A . n
< A 1 531 GLU 531 511 511 GLU GLU A . n
< A 1 532 ASP 532 512 512 ASP ASP A . n
< A 1 533 LEU 533 513 513 LEU LEU A . n
< A 1 534 ALA 534 514 514 ALA ALA A . n
< A 1 535 ASN 535 515 515 ASN ASN A . n
< A 1 536 ARG 536 516 516 ARG ARG A . n
< A 1 537 PHE 537 517 517 PHE PHE A . n
< A 1 538 VAL 538 518 518 VAL VAL A . n
< A 1 539 LYS 539 519 519 LYS LYS A . n
< A 1 540 ASN 540 520 520 ASN ASN A . n
< A 1 541 PHE 541 521 521 PHE PHE A . n
< A 1 542 VAL 542 522 522 VAL VAL A . n
< A 1 543 LYS 543 523 523 LYS LYS A . n
< A 1 544 TYR 544 524 524 TYR TYR A . n
< A 1 545 THR 545 525 525 THR THR A . n
< A 1 546 ALA 546 526 526 ALA ALA A . n
< A 1 547 ASN 547 527 527 ASN ASN A . n
< A 1 548 PRO 548 528 528 PRO PRO A . n
< A 1 549 GLU 549 529 529 GLU GLU A . n
< A 1 550 ALA 550 530 530 ALA ALA A . n
< A 1 551 ALA 551 531 531 ALA ALA A . n
< A 1 552 LYS 552 532 532 LYS LYS A . n
< A 1 553 LEU 553 533 533 LEU LEU A . n
< A 1 554 VAL 554 534 534 VAL VAL A . n
< A 1 555 GLY 555 535 535 GLY GLY A . n
< A 1 556 ALA 556 536 536 ALA ALA A . n
< A 1 557 GLY 557 537 537 GLY GLY A . n
< A 1 558 PRO 558 538 538 PRO PRO A . n
< A 1 559 LYS 559 539 539 LYS LYS A . n
< A 1 560 ALA 560 540 ? ? ? A . n
< _pdbx_database_remark.id 999
< _pdbx_database_remark.text
< ;SEQUENCE
< Residues are numbered to match E. coli PCK.
< ;
<
< _pdbx_prerelease_seq.entity_id 1
< _pdbx_prerelease_seq.seq_one_letter_code
< ;MGHHHHHHDYDIPTTENLYFQGMTDLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDT
< GIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTE
< VAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMN
< YFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDI
< YGAIRRDALLENVVVRADGSVDFDDGSKTENTRVSYPIYHIDNIVRPVSKAGHATKVIFLTADAFGVLPPVSKLTPEQTE
< YYFLSGFTAKLAGTERGVTEPTPTFSACFGAAFLSLHPIQYADVLVERMKASGAEAYLVNTGWNGTGKRISIKDTRGIID
< AILDGSIEKAEMGELPIFNLAIPKALPGVDPAILDPRDTYADKAQWQVKAEDLANRFVKNFVKYTANPEAAKLVGAGPKA
< ;
<
< loop_
< _software.name
< _software.classification
< _software.version
< _software.citation_id
< _software.pdbx_ordinal
< HKL-2000 'data collection' . ? 1
< SCALEPACK 'data reduction' . ? 2
< AMoRE 'model building' . ? 3
< CNS refinement . ? 4
< loop_
< _pdbx_version.entry_id
< _pdbx_version.revision_date
< _pdbx_version.major_version
< _pdbx_version.minor_version
< _pdbx_version.revision_type
< _pdbx_version.details
< 1YGG 2008-04-30 3 2 'Version format compliance' 'compliance with PDB format V.3.15'
< 1YGG 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4'
< loop_
< _pdbx_unobs_or_zero_occ_residues.id
< _pdbx_unobs_or_zero_occ_residues.polymer_flag
< _pdbx_unobs_or_zero_occ_residues.occupancy_flag
< _pdbx_unobs_or_zero_occ_residues.pdb_model_num
< _pdbx_unobs_or_zero_occ_residues.auth_asym_id
< _pdbx_unobs_or_zero_occ_residues.auth_comp_id
< _pdbx_unobs_or_zero_occ_residues.auth_seq_id
< _pdbx_unobs_or_zero_occ_residues.pdb_ins_code
< 1 Y 1 1 A MET -20 ?
< 2 Y 1 1 A GLY -19 ?
< 3 Y 1 1 A HIS -18 ?
< 4 Y 1 1 A HIS -17 ?
< 5 Y 1 1 A HIS -16 ?
< 6 Y 1 1 A HIS -15 ?
< 7 Y 1 1 A HIS -14 ?
< 8 Y 1 1 A HIS -13 ?
< 9 Y 1 1 A ASP -12 ?
< 10 Y 1 1 A TYR -11 ?
< 11 Y 1 1 A ASP -10 ?
< 12 Y 1 1 A ILE -9 ?
< 13 Y 1 1 A PRO -8 ?
< 14 Y 1 1 A THR -7 ?
< 15 Y 1 1 A THR -6 ?
< 16 Y 1 1 A GLU -5 ?
< 17 Y 1 1 A ASN -4 ?
< 18 Y 1 1 A LEU -3 ?
< 19 Y 1 1 A TYR -2 ?
< 20 Y 1 1 A PHE -1 ?
< 21 Y 1 1 A GLN 0 ?
< 22 Y 1 1 A GLY 1 ?
< 23 Y 1 1 A MET 2 ?
< 24 Y 1 1 A THR 3 ?
< 25 Y 1 1 A ALA 392 ?
< 26 Y 1 1 A GLY 393 ?
< 27 Y 1 1 A THR 394 ?
< 28 Y 1 1 A GLU 395 ?
< 29 Y 1 1 A ARG 396 ?
< 30 Y 1 1 A GLY 397 ?
< 31 Y 1 1 A VAL 398 ?
< 32 Y 1 1 A THR 399 ?
< 33 Y 1 1 A ALA 540 ?
< loop_
< _pdbx_unobs_or_zero_occ_atoms.id
< _pdbx_unobs_or_zero_occ_atoms.polymer_flag
< _pdbx_unobs_or_zero_occ_atoms.occupancy_flag
< _pdbx_unobs_or_zero_occ_atoms.pdb_model_num
< _pdbx_unobs_or_zero_occ_atoms.auth_asym_id
< _pdbx_unobs_or_zero_occ_atoms.auth_comp_id
< _pdbx_unobs_or_zero_occ_atoms.auth_seq_id
< _pdbx_unobs_or_zero_occ_atoms.pdb_ins_code
< _pdbx_unobs_or_zero_occ_atoms.auth_atom_id
< _pdbx_unobs_or_zero_occ_atoms.label_alt_id
< 1 Y 1 1 A ASP 4 ? CG ?
< 2 Y 1 1 A ASP 4 ? OD1 ?
< 3 Y 1 1 A ASP 4 ? OD2 ?
< 4 Y 1 1 A TYR 25 ? CG ?
< 5 Y 1 1 A TYR 25 ? CD1 ?
< 6 Y 1 1 A TYR 25 ? CD2 ?
< 7 Y 1 1 A TYR 25 ? CE1 ?
< 8 Y 1 1 A TYR 25 ? CE2 ?
< 9 Y 1 1 A TYR 25 ? CZ ?
< 10 Y 1 1 A TYR 25 ? OH ?
< 11 Y 1 1 A LYS 46 ? CG ?
< 12 Y 1 1 A LYS 46 ? CD ?
< 13 Y 1 1 A LYS 46 ? CE ?
< 14 Y 1 1 A LYS 46 ? NZ ?
< 15 Y 1 1 A LYS 111 ? CG ?
< 16 Y 1 1 A LYS 111 ? CD ?
< 17 Y 1 1 A LYS 111 ? CE ?
< 18 Y 1 1 A LYS 111 ? NZ ?
< 19 Y 1 1 A GLU 158 ? CG ?
< 20 Y 1 1 A GLU 158 ? CD ?
< 21 Y 1 1 A GLU 158 ? OE1 ?
< 22 Y 1 1 A GLU 158 ? OE2 ?
< 23 Y 1 1 A LYS 161 ? CG ?
< 24 Y 1 1 A LYS 161 ? CD ?
< 25 Y 1 1 A LYS 161 ? CE ?
< 26 Y 1 1 A LYS 161 ? NZ ?
< 27 Y 1 1 A ASN 162 ? CG ?
< 28 Y 1 1 A ASN 162 ? OD1 ?
< 29 Y 1 1 A LYS 164 ? CG ?
< 30 Y 1 1 A LYS 164 ? CD ?
< 31 Y 1 1 A LYS 164 ? CE ?
< 32 Y 1 1 A LYS 164 ? NZ ?
< 33 Y 1 1 A GLU 295 ? CG ?
< 34 Y 1 1 A GLU 295 ? CD ?
< 35 Y 1 1 A GLU 295 ? OE1 ?
< 36 Y 1 1 A GLU 295 ? OE2 ?
< _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,D,E
< _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_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 SO4 1 4121 4121 SO4 SO4 A .
< C 2 SO4 1 4122 4122 SO4 SO4 A .
< D 3 NA 1 1000 1000 NA NA A .
< E 4 HOH 1 600 600 HOH WAT A .
< E 4 HOH 2 601 601 HOH WAT A .
< E 4 HOH 3 602 602 HOH WAT A .
< E 4 HOH 4 603 603 HOH WAT A .
< E 4 HOH 5 604 604 HOH WAT A .
< E 4 HOH 6 605 605 HOH WAT A .
< E 4 HOH 7 606 606 HOH WAT A .
< E 4 HOH 8 607 607 HOH WAT A .
< E 4 HOH 9 608 608 HOH WAT A .
< E 4 HOH 10 609 609 HOH WAT A .
< E 4 HOH 11 610 610 HOH WAT A .
< E 4 HOH 12 611 611 HOH WAT A .
< E 4 HOH 13 612 612 HOH WAT A .
< E 4 HOH 14 613 613 HOH WAT A .
< E 4 HOH 15 614 614 HOH WAT A .
< E 4 HOH 16 615 615 HOH WAT A .
< E 4 HOH 17 616 616 HOH WAT A .
< E 4 HOH 18 617 617 HOH WAT A .
< E 4 HOH 19 618 618 HOH WAT A .
< E 4 HOH 20 619 619 HOH WAT A .
< E 4 HOH 21 620 620 HOH WAT A .
< E 4 HOH 22 622 622 HOH WAT A .
< E 4 HOH 23 623 623 HOH WAT A .
< E 4 HOH 24 624 624 HOH WAT A .
< E 4 HOH 25 625 625 HOH WAT A .
< E 4 HOH 26 626 626 HOH WAT A .
< E 4 HOH 27 627 627 HOH WAT A .
< E 4 HOH 28 628 628 HOH WAT A .
< E 4 HOH 29 629 629 HOH WAT A .
< E 4 HOH 30 630 630 HOH WAT A .
< E 4 HOH 31 632 632 HOH WAT A .
< E 4 HOH 32 633 633 HOH WAT A .
< E 4 HOH 33 634 634 HOH WAT A .
< E 4 HOH 34 635 635 HOH WAT A .
< E 4 HOH 35 636 636 HOH WAT A .
< E 4 HOH 36 637 637 HOH WAT A .
< E 4 HOH 37 638 638 HOH WAT A .
< E 4 HOH 38 639 639 HOH WAT A .
< E 4 HOH 39 640 640 HOH WAT A .
< E 4 HOH 40 641 641 HOH WAT A .
< E 4 HOH 41 642 642 HOH WAT A .
< E 4 HOH 42 643 643 HOH WAT A .
< E 4 HOH 43 644 644 HOH WAT A .
< E 4 HOH 44 645 645 HOH WAT A .
< E 4 HOH 45 646 646 HOH WAT A .
< E 4 HOH 46 647 647 HOH WAT A .
< E 4 HOH 47 648 648 HOH WAT A .
< E 4 HOH 48 649 649 HOH WAT A .
< E 4 HOH 49 650 650 HOH WAT A .
< E 4 HOH 50 651 651 HOH WAT A .
< E 4 HOH 51 652 652 HOH WAT A .
< E 4 HOH 52 654 654 HOH WAT A .
< E 4 HOH 53 655 655 HOH WAT A .
< E 4 HOH 54 657 657 HOH WAT A .
< E 4 HOH 55 658 658 HOH WAT A .
< E 4 HOH 56 659 659 HOH WAT A .
< E 4 HOH 57 660 660 HOH WAT A .
< E 4 HOH 58 661 661 HOH WAT A .
< E 4 HOH 59 663 663 HOH WAT A .
< E 4 HOH 60 664 664 HOH WAT A .
< E 4 HOH 61 666 666 HOH WAT A .
< E 4 HOH 62 667 667 HOH WAT A .
< E 4 HOH 63 668 668 HOH WAT A .
< E 4 HOH 64 669 669 HOH WAT A .
< E 4 HOH 65 670 670 HOH WAT A .
< E 4 HOH 66 671 671 HOH WAT A .
< E 4 HOH 67 672 672 HOH WAT A .
< E 4 HOH 68 673 673 HOH WAT A .
< E 4 HOH 69 674 674 HOH WAT A .
< E 4 HOH 70 675 675 HOH WAT A .
< E 4 HOH 71 677 677 HOH WAT A .
< E 4 HOH 72 680 680 HOH WAT A .
< E 4 HOH 73 681 681 HOH WAT A .
< E 4 HOH 74 682 682 HOH WAT A .
< E 4 HOH 75 683 683 HOH WAT A .
< E 4 HOH 76 684 684 HOH WAT A .
< E 4 HOH 77 687 687 HOH WAT A .
< E 4 HOH 78 688 688 HOH WAT A .
< E 4 HOH 79 689 689 HOH WAT A .
< E 4 HOH 80 690 690 HOH WAT A .
< E 4 HOH 81 691 691 HOH WAT A .
< E 4 HOH 82 692 692 HOH WAT A .
< E 4 HOH 83 693 693 HOH WAT A .
< E 4 HOH 84 694 694 HOH WAT A .
< E 4 HOH 85 695 695 HOH WAT A .
< E 4 HOH 86 696 696 HOH WAT A .
< E 4 HOH 87 697 697 HOH WAT A .
< E 4 HOH 88 698 698 HOH WAT A .
< E 4 HOH 89 699 699 HOH WAT A .
< E 4 HOH 90 701 701 HOH WAT A .
< E 4 HOH 91 702 702 HOH WAT A .
< E 4 HOH 92 703 703 HOH WAT A .
< E 4 HOH 93 704 704 HOH WAT A .
< E 4 HOH 94 707 707 HOH WAT A .
< E 4 HOH 95 709 709 HOH WAT A .
< E 4 HOH 96 711 711 HOH WAT A .
< E 4 HOH 97 712 712 HOH WAT A .
< E 4 HOH 98 713 713 HOH WAT A .
< E 4 HOH 99 714 714 HOH WAT A .
< E 4 HOH 100 717 717 HOH WAT A .
< E 4 HOH 101 719 719 HOH WAT A .
< E 4 HOH 102 720 720 HOH WAT A .
< E 4 HOH 103 721 721 HOH WAT A .
< E 4 HOH 104 722 722 HOH WAT A .
< E 4 HOH 105 724 724 HOH WAT A .
< E 4 HOH 106 726 726 HOH WAT A .
< E 4 HOH 107 727 727 HOH WAT A .
< E 4 HOH 108 729 729 HOH WAT A .
< E 4 HOH 109 733 733 HOH WAT A .
< E 4 HOH 110 734 734 HOH WAT A .
< E 4 HOH 111 737 737 HOH WAT A .
< E 4 HOH 112 738 738 HOH WAT A .
< E 4 HOH 113 739 739 HOH WAT A .
< E 4 HOH 114 743 743 HOH WAT A .
< E 4 HOH 115 745 745 HOH WAT A .
< E 4 HOH 116 748 748 HOH WAT A .
< E 4 HOH 117 754 754 HOH WAT A .
< E 4 HOH 118 756 756 HOH WAT A .
< E 4 HOH 119 761 761 HOH WAT A .
< E 4 HOH 120 762 762 HOH WAT A .
< E 4 HOH 121 768 768 HOH WAT A .
< E 4 HOH 122 770 770 HOH WAT A .
< E 4 HOH 123 775 775 HOH WAT A .
< E 4 HOH 124 777 777 HOH WAT A .
< E 4 HOH 125 784 784 HOH WAT A .
< E 4 HOH 126 786 786 HOH WAT A .
< E 4 HOH 127 787 787 HOH WAT A .
< E 4 HOH 128 810 810 HOH WAT A .
< E 4 HOH 129 812 812 HOH WAT A .
< E 4 HOH 130 832 832 HOH WAT A .
< E 4 HOH 131 834 834 HOH WAT A .
< E 4 HOH 132 836 836 HOH WAT A .
< E 4 HOH 133 841 841 HOH WAT A .
< E 4 HOH 134 843 843 HOH WAT A .
< E 4 HOH 135 844 844 HOH WAT A .
< E 4 HOH 136 845 845 HOH WAT A .
< E 4 HOH 137 846 846 HOH WAT A .
< E 4 HOH 138 847 847 HOH WAT A .
< E 4 HOH 139 850 850 HOH WAT A .
< E 4 HOH 140 852 852 HOH WAT A .
< E 4 HOH 141 854 854 HOH WAT A .
< E 4 HOH 142 855 855 HOH WAT A .
< E 4 HOH 143 856 856 HOH WAT A .
< E 4 HOH 144 883 883 HOH WAT A .
< E 4 HOH 145 890 890 HOH WAT A .
< E 4 HOH 146 891 891 HOH WAT A .
< E 4 HOH 147 900 900 HOH WAT A .
< E 4 HOH 148 901 901 HOH WAT A .
< E 4 HOH 149 902 902 HOH WAT A .
< E 4 HOH 150 903 903 HOH WAT A .
< E 4 HOH 151 904 904 HOH WAT A .
< E 4 HOH 152 905 905 HOH WAT A .
< E 4 HOH 153 906 906 HOH WAT A .
< E 4 HOH 154 908 908 HOH WAT A .
< E 4 HOH 155 909 909 HOH WAT A .
< E 4 HOH 156 910 910 HOH WAT A .
< E 4 HOH 157 911 911 HOH WAT A .
< 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.phi
< _pdbx_validate_torsion.psi
< 1 1 LYS A 21 ? -87.28 -134.32
< 2 1 ASP A 269 ? -146.40 -40.91
< 3 1 ASP A 274 ? -114.53 -163.52
< 4 1 ASP A 307 ? 98.56 -15.31
< 5 1 ASN A 331 ? -88.66 48.27
< 6 1 TYR A 339 ? -68.85 1.08
< 7 1 ILE A 477 ? 70.96 -59.42
< loop_
< _pdbx_entity_nonpoly.entity_id
< _pdbx_entity_nonpoly.name
< _pdbx_entity_nonpoly.comp_id
< 2 'SULFATE ION' SO4
< 3 'SODIUM ION' NA
< 4 water HOH
<
< ['1YGG']
---
> /bin/bash: tests/shtests/build_cif_003.sh: /usr/bin/python: bad interpreter: No such file or directory
tag_index_001: FAILED:
1,4c1
< 22
< -1
< '12345'
< 'Someone Else'
---
> /bin/bash: tests/shtests/tag_index_001.sh: /usr/bin/python: bad interpreter: No such file or directory
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/pycodcif'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components'
make[4]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5'
make[6]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD'
make[7]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib'
make[7]: Nothing to be done for 'all'.
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib'
make[7]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae'
make[8]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc'
make[9]: Nothing to be done for 'all'.
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr'
make[9]: Nothing to be done for 'all'.
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr'
make[8]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser'
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae'
make[7]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF'
make[8]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
make[9]: Nothing to be done for 'all'.
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
make[9]: Nothing to be done for 'all'.
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
make[8]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser'
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF'
make[6]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD'
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib'
make[3]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src'
make install -C src
make[3]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src'
make[4]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/cexceptions'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/include
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib
cp *.h /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/include
cp lib/libcexceptions.a lib/libcexceptions.so.0.01 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib
ln -fs libcexceptions.so.0.01 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib/libcexceptions.so.0
ln -fs libcexceptions.so.0 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib/libcexceptions.so
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/cexceptions'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/include
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib
cp *.h /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/include
cp lib/libgetoptions.a lib/libgetoptions.so.0.01 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib
ln -fs libgetoptions.so.0.01 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib/libgetoptions.so.0
ln -fs libgetoptions.so.0 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib/libgetoptions.so
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals/getoptions'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/externals'
make[4]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/include
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/bin
cp *.h /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/include
cp lib/libcodcif.a lib/libcodcif.so.2.6 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib
cp cifparse cifvalues cif_list_tags /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/bin
ln -fs libcodcif.so.2.6 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib/libcodcif.so.2
ln -fs libcodcif.so.2 /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/lib/libcodcif.so
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/codcif'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/pycodcif'
python3 setup.py install --root /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr
running install
running build
running build_py
running build_ext
building 'pycodcif._pycodcif' extension
swigging pycodcif.i to pycodcif_wrap.c
swig -python -o pycodcif_wrap.c pycodcif.i
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/cxprintf.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/cxprintf.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/stringx.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stringx.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/allocx.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/allocx.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/stdiox.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stdiox.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/cexceptions.c -o build/temp.linux-armv8l-3.7/src/externals/cexceptions/cexceptions.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_options.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_options.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/common.c -o build/temp.linux-armv8l-3.7/src/components/codcif/common.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/ciftable.c -o build/temp.linux-armv8l-3.7/src/components/codcif/ciftable.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif2_lexer.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_lexer.o
src/components/codcif/cif2_lexer.c: In function 'cif_lexer':
src/components/codcif/cif2_lexer.c:217:42: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
217 | if( strlen( cif2lval.s ) > cif_mandated_tag_length ) {
| ^
src/components/codcif/cif2_lexer.c: In function 'pushchar':
src/components/codcif/cif2_lexer.c:621:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
621 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
src/components/codcif/cif2_lexer.c: In function 'getlinec':
src/components/codcif/cif2_lexer.c:659:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
659 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cifvalue.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cifvalue.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cifmessage.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cifmessage.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_grammar_flex.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar_flex.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_lexer.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_lexer.o
src/components/codcif/cif_lexer.c: In function 'cif_lexer':
src/components/codcif/cif_lexer.c:227:41: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | if( strlen( ciflval.s ) > cif_mandated_tag_length ) {
| ^
src/components/codcif/cif_lexer.c: In function 'pushchar':
src/components/codcif/cif_lexer.c:516:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
516 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
src/components/codcif/cif_lexer.c: In function 'getlinec':
src/components/codcif/cif_lexer.c:554:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
554 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/datablock.c -o build/temp.linux-armv8l-3.7/src/components/codcif/datablock.o
src/components/codcif/datablock.c: In function 'datablock_cifvalue':
src/components/codcif/datablock.c:212:16: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
212 | if( tag_nr >= datablock->length ) {
| ^~
src/components/codcif/datablock.c: In function 'datablock_finish_loop':
src/components/codcif/datablock.c:500:39: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
500 | for( j = datablock->loop_start; j < datablock->length; j++ ) {
| ^
src/components/codcif/datablock.c: In function 'datablock_push_loop_cifvalue':
src/components/codcif/datablock.c:545:37: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
545 | if( datablock->loop_current >= datablock->length ) {
| ^~
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_compiler.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_compiler.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/ciflist.c -o build/temp.linux-armv8l-3.7/src/components/codcif/ciflist.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_grammar.tab.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar.tab.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif2_grammar.tab.c -o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_grammar.tab.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c pycodcif_wrap.c -o build/temp.linux-armv8l-3.7/pycodcif_wrap.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c pycodcif.c -o build/temp.linux-armv8l-3.7/pycodcif.o
pycodcif.c: In function 'convert_datablock':
pycodcif.c:227:19: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | for( i = 0; i < loop_count; i++ ) {
| ^
creating build/lib.linux-armv8l-3.7
creating build/lib.linux-armv8l-3.7/pycodcif
arm-linux-gnueabihf-gcc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,relro -Wl,-z,now -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-armv8l-3.7/src/externals/cexceptions/cxprintf.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stringx.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/allocx.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/stdiox.o build/temp.linux-armv8l-3.7/src/externals/cexceptions/cexceptions.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_options.o build/temp.linux-armv8l-3.7/src/components/codcif/common.o build/temp.linux-armv8l-3.7/src/components/codcif/ciftable.o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_lexer.o build/temp.linux-armv8l-3.7/src/components/codcif/cifvalue.o build/temp.linux-armv8l-3.7/src/components/codcif/cifmessage.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar_flex.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_lexer.o build/temp.linux-armv8l-3.7/src/components/codcif/cif.o build/temp.linux-armv8l-3.7/src/components/codcif/datablock.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_compiler.o build/temp.linux-armv8l-3.7/src/components/codcif/ciflist.o build/temp.linux-armv8l-3.7/src/components/codcif/cif_grammar.tab.o build/temp.linux-armv8l-3.7/src/components/codcif/cif2_grammar.tab.o build/temp.linux-armv8l-3.7/pycodcif_wrap.o build/temp.linux-armv8l-3.7/pycodcif.o -o build/lib.linux-armv8l-3.7/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so
copying ./__init__.py -> build/lib.linux-armv8l-3.7/pycodcif
copying ./pycodcif.py -> build/lib.linux-armv8l-3.7/pycodcif
running install_lib
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif
copying build/lib.linux-armv8l-3.7/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif
copying build/lib.linux-armv8l-3.7/pycodcif/__init__.py -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif
copying build/lib.linux-armv8l-3.7/pycodcif/pycodcif.py -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif
byte-compiling /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif/__init__.py to __init__.cpython-37.pyc
byte-compiling /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif/pycodcif.py to pycodcif.cpython-37.pyc
running install_egg_info
running egg_info
creating pycodcif.egg-info
writing pycodcif.egg-info/PKG-INFO
writing dependency_links to pycodcif.egg-info/dependency_links.txt
writing top-level names to pycodcif.egg-info/top_level.txt
writing manifest file 'pycodcif.egg-info/SOURCES.txt'
reading manifest file 'pycodcif.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
writing manifest file 'pycodcif.egg-info/SOURCES.txt'
Copying pycodcif.egg-info to /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/usr/local/lib/python3.7/dist-packages/pycodcif-2.6.egg-info
running install_scripts
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components/pycodcif'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/components'
make[4]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib'
make[5]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5'
make[6]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD'
make[7]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/COD
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/auto/COD/SPGLib
cp lib/COD/SPGLib.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/COD
cp lib/auto/COD/SPGLib/SPGLib.so /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/auto/COD/SPGLib
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/SPGLib'
make[7]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae'
make[8]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/perl5/COD/Formulae/Parser
cp lib/COD/Formulae/Parser/AdHoc.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/perl5/COD/Formulae/Parser
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/AdHoc'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/perl5/COD/Formulae/Parser
cp lib/COD/Formulae/Parser/IUCr.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/perl5/COD/Formulae/Parser
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser/IUCr'
make[8]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae/Parser'
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/Formulae'
make[7]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF'
make[8]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/perl5/COD/CIF/Parser
cp lib/COD/CIF/Parser/Yapp.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/perl5/COD/CIF/Parser
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Yapp'
make[9]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/COD/CIF/Parser
mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/auto/COD/CIF/Parser/Bison
cp lib/COD/CIF/Parser/Bison.pm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/COD/CIF/Parser
cp lib/auto/COD/CIF/Parser/Bison/Bison.so /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr//lib/arm-linux-gnueabihf/perl5/5.30/auto/COD/CIF/Parser/Bison
make[9]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser/Bison'
make[8]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF/Parser'
make[7]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD/CIF'
make[6]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5/COD'
make[5]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib/perl5'
make[4]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src/lib'
make[3]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg/src'
test -d /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/bin || mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/bin
install scripts/cif-to-utf8 scripts/cif2cod scripts/cif2csv scripts/cif2json scripts/cif2rdf scripts/cif2ref scripts/cif2xyz scripts/cif_CODify scripts/cif_Fcalc scripts/cif_adjust_journal_name_volume scripts/cif_bounding_box scripts/cif_cell_contents scripts/cif_classify scripts/cif_cod_check scripts/cif_cod_deposit scripts/cif_cod_numbers scripts/cif_correct_tags scripts/cif_create_AMCSD_pressure_temp_tags scripts/cif_dictionary_tags scripts/cif_diff scripts/cif_distances scripts/cif_estimate_Z scripts/cif_eval_numbers scripts/cif_fillcell scripts/cif_filter scripts/cif_find_duplicates scripts/cif_find_symmetry scripts/cif_fix_values scripts/cif_hkl_COD_number scripts/cif_hkl_check scripts/cif_mark_disorder scripts/cif_merge scripts/cif_molecule scripts/cif_mpod_v1_to_v2 scripts/cif_mpod_v1_to_v3 scripts/cif_mpod_v2_to_v1 scripts/cif_mpod_v3_to_v1 scripts/cif_overlay scripts/cif_p1 scripts/cif_parse scripts/cif_parse_old_star scripts/cif_printout scripts/cif_reduce_Niggli scripts/cif_reduce_cell scripts/cif_reformat_AMCSD_author_names scripts/cif_reformat_pubmed_author_names scripts/cif_reformat_uppercase_author_names scripts/cif_select scripts/cif_set_value scripts/cif_sort_atoms scripts/cif_split scripts/cif_split_primitive scripts/cif_symop_apply scripts/cif_tags_in_list scripts/cif_tcod_tree scripts/cif_validate scripts/cif_values scripts/cod-tools-version scripts/cod2rdf scripts/cod_fetch scripts/cod_manage_related scripts/cod_predeposition_check scripts/codcif2sdf scripts/cosets scripts/dic2markdown scripts/fetch_cif_dict scripts/find_numbers scripts/formula_sum scripts/json2cif scripts/molcif2sdf scripts/msg_parse scripts/oqmd2cif scripts/sdf_add_cod_data scripts/ssg3d scripts/ssg_symop_canonical scripts/ssg_symop_check scripts/ssg_symop_matrices scripts/ssg_symop_string scripts/syminv scripts/symmul scripts/symop_build_spacegroup scripts/symops scripts/utf8-to-cif /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/bin
for i in perl5/COD/Overlays/Kabsch.pm perl5/COD/Overlays/Kearsley.pm perl5/COD/Overlays/Theobald.pm perl5/COD/AtomBricks.pm perl5/COD/ShowStruct.pm perl5/COD/Escape.pm perl5/COD/Precision.pm perl5/COD/Cell/Delaunay/Delaunay.pm perl5/COD/Cell/Conventional/deWG91.pm perl5/COD/Cell/Niggli/KG76.pm perl5/COD/Serialise.pm perl5/COD/MorganFingerprints.pm perl5/COD/SOptions.pm perl5/COD/ErrorHandler.pm perl5/COD/RDF.pm perl5/COD/Fractional.pm perl5/COD/Algebra.pm perl5/COD/AtomProperties.pm perl5/COD/AtomNeighbours.pm perl5/COD/Algebra/JacobiEigenSimple.pm perl5/COD/Algebra/Vector.pm perl5/COD/Algebra/JacobiEigen.pm perl5/COD/Algebra/GaussJordan.pm perl5/COD/CIF/Unicode2CIF.pm perl5/COD/CIF/JSON.pm perl5/COD/CIF/Parser.pm perl5/COD/CIF/ChangeLog.pm perl5/COD/CIF/Data.pm perl5/COD/CIF/DDL/Ranges.pm perl5/COD/CIF/DDL/Validate.pm perl5/COD/CIF/DDL/DDL1.pm perl5/COD/CIF/DDL.pm perl5/COD/CIF/Tags/DictTags.pm perl5/COD/CIF/Tags/CanonicalNames.pm perl5/COD/CIF/Tags/Print.pm perl5/COD/CIF/Tags/COD.pm perl5/COD/CIF/Tags/Merge.pm perl5/COD/CIF/Tags/Manage.pm perl5/COD/CIF/Tags/TCOD.pm perl5/COD/CIF/Tags/Excluded.pm perl5/COD/CIF/Tags/DFT.pm perl5/COD/CIF/Tags/AMCSD.pm perl5/COD/CIF/Data/Check.pm perl5/COD/CIF/Data/SymmetryGenerator.pm perl5/COD/CIF/Data/Diff.pm perl5/COD/CIF/Data/EstimateZ.pm perl5/COD/CIF/Data/ExcludeFromStatistics.pm perl5/COD/CIF/Data/AtomList.pm perl5/COD/CIF/Data/CellContents.pm perl5/COD/CIF/Data/CODPredepositionCheck.pm perl5/COD/CIF/Data/CODFlags.pm perl5/COD/CIF/Data/Classifier.pm perl5/COD/CIF/Data/CODNumbers.pm perl5/COD/CIF/Data/CIF2COD.pm perl5/COD/SUsage.pm perl5/COD/UserMessage.pm perl5/COD/CromerMann.pm perl5/COD/DateTime.pm perl5/COD/Formulae/Print.pm perl5/COD/Spacegroups/SimpleBuilder.pm perl5/COD/Spacegroups/Symop/Parse.pm perl5/COD/Spacegroups/Symop/SSGParse.pm perl5/COD/Spacegroups/Symop/Algebra.pm perl5/COD/Spacegroups/Lookup.pm perl5/COD/Spacegroups/Lookup/COD.pm perl5/COD/Spacegroups/Lookup/CCP4.pm perl5/COD/Spacegroups/Names.pm perl5/COD/Spacegroups/Builder.pm perl5/COD/Spacegroups/Cosets.pm perl5/COD/AuthorNames.pm perl5/COD/Cell.pm perl5/COD/ToolsVersion.pm; \
do \
test -d /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/$(dirname $i) \
|| mkdir -p /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/$(dirname $i); \
install --mode 644 src/lib/$i /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/share/$i; \
done
make[2]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_auto_install -O--buildsystem=pybuild -- --dir src/components/pycodcif
I: pybuild base:217: /usr/bin/python3 setup.py install --root /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif
running install
running build
running build_py
running build_ext
building 'pycodcif._pycodcif' extension
swigging pycodcif.i to pycodcif_wrap.c
swig -python -o pycodcif_wrap.c pycodcif.i
creating build/temp.linux-armhf-3.7
creating build/temp.linux-armhf-3.7/src
creating build/temp.linux-armhf-3.7/src/externals
creating build/temp.linux-armhf-3.7/src/externals/cexceptions
creating build/temp.linux-armhf-3.7/src/components
creating build/temp.linux-armhf-3.7/src/components/codcif
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/cxprintf.c -o build/temp.linux-armhf-3.7/src/externals/cexceptions/cxprintf.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/stringx.c -o build/temp.linux-armhf-3.7/src/externals/cexceptions/stringx.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/allocx.c -o build/temp.linux-armhf-3.7/src/externals/cexceptions/allocx.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/stdiox.c -o build/temp.linux-armhf-3.7/src/externals/cexceptions/stdiox.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/externals/cexceptions/cexceptions.c -o build/temp.linux-armhf-3.7/src/externals/cexceptions/cexceptions.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_options.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif_options.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/common.c -o build/temp.linux-armhf-3.7/src/components/codcif/common.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/ciftable.c -o build/temp.linux-armhf-3.7/src/components/codcif/ciftable.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif2_lexer.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif2_lexer.o
src/components/codcif/cif2_lexer.c: In function 'cif_lexer':
src/components/codcif/cif2_lexer.c:217:42: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
217 | if( strlen( cif2lval.s ) > cif_mandated_tag_length ) {
| ^
src/components/codcif/cif2_lexer.c: In function 'pushchar':
src/components/codcif/cif2_lexer.c:621:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
621 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
src/components/codcif/cif2_lexer.c: In function 'getlinec':
src/components/codcif/cif2_lexer.c:659:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
659 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cifvalue.c -o build/temp.linux-armhf-3.7/src/components/codcif/cifvalue.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cifmessage.c -o build/temp.linux-armhf-3.7/src/components/codcif/cifmessage.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_grammar_flex.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif_grammar_flex.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_lexer.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif_lexer.o
src/components/codcif/cif_lexer.c: In function 'cif_lexer':
src/components/codcif/cif_lexer.c:227:41: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | if( strlen( ciflval.s ) > cif_mandated_tag_length ) {
| ^
src/components/codcif/cif_lexer.c: In function 'pushchar':
src/components/codcif/cif_lexer.c:516:21: warning: format '%lu' expects argument of type 'long unsigned int', but argument 2 has type 'size_t' {aka 'unsigned int'} [-Wformat=]
516 | printf( ">>> reallocating lex token buffer to %lu\n", *length );
| ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~
| |
| size_t {aka unsigned int}
src/components/codcif/cif_lexer.c: In function 'getlinec':
src/components/codcif/cif_lexer.c:554:52: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
554 | if( strlen( current_line ) > cif_mandated_line_length ) {
| ^
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/datablock.c -o build/temp.linux-armhf-3.7/src/components/codcif/datablock.o
src/components/codcif/datablock.c: In function 'datablock_cifvalue':
src/components/codcif/datablock.c:212:16: warning: comparison of integer expressions of different signedness: 'int' and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
212 | if( tag_nr >= datablock->length ) {
| ^~
src/components/codcif/datablock.c: In function 'datablock_finish_loop':
src/components/codcif/datablock.c:500:39: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
500 | for( j = datablock->loop_start; j < datablock->length; j++ ) {
| ^
src/components/codcif/datablock.c: In function 'datablock_push_loop_cifvalue':
src/components/codcif/datablock.c:545:37: warning: comparison of integer expressions of different signedness: 'ssize_t' {aka 'int'} and 'size_t' {aka 'unsigned int'} [-Wsign-compare]
545 | if( datablock->loop_current >= datablock->length ) {
| ^~
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_compiler.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif_compiler.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/ciflist.c -o build/temp.linux-armhf-3.7/src/components/codcif/ciflist.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif_grammar.tab.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif_grammar.tab.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c src/components/codcif/cif2_grammar.tab.c -o build/temp.linux-armhf-3.7/src/components/codcif/cif2_grammar.tab.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c pycodcif_wrap.c -o build/temp.linux-armhf-3.7/pycodcif_wrap.o
arm-linux-gnueabihf-gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O2 -Wall -g -fstack-protector-strong -Wformat -Werror=format-security -g -fwrapv -O2 -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -D_YACC_ -DYYDEBUG=1 -Isrc/externals/cexceptions -Isrc/components/codcif -I/usr/include/python3.7m -c pycodcif.c -o build/temp.linux-armhf-3.7/pycodcif.o
pycodcif.c: In function 'convert_datablock':
pycodcif.c:227:19: warning: comparison of integer expressions of different signedness: 'size_t' {aka 'unsigned int'} and 'int' [-Wsign-compare]
227 | for( i = 0; i < loop_count; i++ ) {
| ^
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif
arm-linux-gnueabihf-gcc -pthread -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-z,relro -Wl,-z,relro -Wl,-z,now -g -O2 -fdebug-prefix-map=/<<BUILDDIR>>/cod-tools-2.6+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-armhf-3.7/src/externals/cexceptions/cxprintf.o build/temp.linux-armhf-3.7/src/externals/cexceptions/stringx.o build/temp.linux-armhf-3.7/src/externals/cexceptions/allocx.o build/temp.linux-armhf-3.7/src/externals/cexceptions/stdiox.o build/temp.linux-armhf-3.7/src/externals/cexceptions/cexceptions.o build/temp.linux-armhf-3.7/src/components/codcif/cif_options.o build/temp.linux-armhf-3.7/src/components/codcif/common.o build/temp.linux-armhf-3.7/src/components/codcif/ciftable.o build/temp.linux-armhf-3.7/src/components/codcif/cif2_lexer.o build/temp.linux-armhf-3.7/src/components/codcif/cifvalue.o build/temp.linux-armhf-3.7/src/components/codcif/cifmessage.o build/temp.linux-armhf-3.7/src/components/codcif/cif_grammar_flex.o build/temp.linux-armhf-3.7/src/components/codcif/cif_lexer.o build/temp.linux-armhf-3.7/src/components/codcif/cif.o build/temp.linux-armhf-3.7/src/components/codcif/datablock.o build/temp.linux-armhf-3.7/src/components/codcif/cif_compiler.o build/temp.linux-armhf-3.7/src/components/codcif/ciflist.o build/temp.linux-armhf-3.7/src/components/codcif/cif_grammar.tab.o build/temp.linux-armhf-3.7/src/components/codcif/cif2_grammar.tab.o build/temp.linux-armhf-3.7/pycodcif_wrap.o build/temp.linux-armhf-3.7/pycodcif.o -o /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so
copying ./__init__.py -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif
copying ./pycodcif.py -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif
running install_lib
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages
creating /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif
copying /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif
copying /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif/__init__.py -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif
copying /<<BUILDDIR>>/cod-tools-2.6+dfsg/.pybuild/cpython3_3.7_pycodcif/build/pycodcif/pycodcif.py -> /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif
byte-compiling /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif/__init__.py to __init__.cpython-37.pyc
byte-compiling /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif/pycodcif.py to pycodcif.cpython-37.pyc
running install_egg_info
running egg_info
writing pycodcif.egg-info/PKG-INFO
writing dependency_links to pycodcif.egg-info/dependency_links.txt
writing top-level names to pycodcif.egg-info/top_level.txt
reading manifest file 'pycodcif.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
writing manifest file 'pycodcif.egg-info/SOURCES.txt'
Copying pycodcif.egg-info to /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/python3-pycodcif/usr/lib/python3.7/dist-packages/pycodcif-2.6.egg-info
Skipping SOURCES.txt
running install_scripts
make[1]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
debian/rules override_dh_install-arch
make[1]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
for TPL in debian/templates/*; \
do sed -e "s@##DEB_HOST_MULTIARCH##@arm-linux-gnueabihf@g" \
${TPL} > debian/$(basename ${TPL}); \
done
rm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/tmp/usr/bin/cif_parse_old_star doc/man/cif_parse_old_star.1
dh_install
rm -rf /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/cod-tools/usr/share/perl5/COD/CIF/Parser
rm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/cod-tools/usr/share/perl5/COD/Precision.pm
rm /<<BUILDDIR>>/cod-tools-2.6+dfsg/debian/cod-tools/usr/share/perl5/COD/UserMessage.pm
make[1]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_installdocs -a -O--no-parallel
debian/rules override_dh_installchangelogs
make[1]: Entering directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_installchangelogs CHANGELOG
make[1]: Leaving directory '/<<BUILDDIR>>/cod-tools-2.6+dfsg'
dh_installman -a -O--no-parallel
dh_python3 -a -O--no-parallel
dh_installinit -a -O--no-parallel
dh_installsystemduser -a -O--no-parallel
dh_perl -a -O--no-parallel
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dh_fixperms -a -O--no-parallel
dh_missing -a -O--no-parallel
dh_missing: usr/lib/libcexceptions.so.0.01 exists in debian/tmp but is not installed to anywhere
dh_missing: usr/lib/libcexceptions.so.0 exists in debian/tmp but is not installed to anywhere
dh_missing: usr/lib/libcexceptions.so exists in debian/tmp but is not installed to anywhere
dh_missing: usr/lib/libgetoptions.so.0.01 exists in debian/tmp but is not installed to anywhere
dh_missing: usr/lib/libgetoptions.so.0 exists in debian/tmp but is not installed to anywhere
dh_missing: usr/lib/libgetoptions.so exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif/__init__.py exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif/pycodcif.py exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif/__pycache__/__init__.cpython-37.pyc exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif/__pycache__/pycodcif.cpython-37.pyc exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif-2.6.egg-info/PKG-INFO exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif-2.6.egg-info/dependency_links.txt exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif-2.6.egg-info/top_level.txt exists in debian/tmp but is not installed to anywhere
dh_missing: usr/usr/local/lib/python3.7/dist-packages/pycodcif-2.6.egg-info/SOURCES.txt exists in debian/tmp but is not installed to anywhere
The following debhelper tools have reported what they installed (with files per package)
* dh_install: cod-tools (88), libcexceptions-dev (6), libcexceptions0 (1), libcod-cif-parser-bison-perl (2), libcod-cif-parser-yapp-perl (1), libcod-precision-perl (1), libcod-usermessage-perl (1), libcodcif-dev (20), libcodcif2 (2), libgetoptions-dev (2), libgetoptions0 (1), python3-pycodcif (0)
* dh_installdocs: cod-tools (2), libcexceptions-dev (0), libcexceptions0 (0), libcod-cif-parser-bison-perl (0), libcod-cif-parser-yapp-perl (0), libcod-precision-perl (0), libcod-usermessage-perl (0), libcodcif-dev (0), libcodcif2 (0), libgetoptions-dev (0), libgetoptions0 (0), python3-pycodcif (0)
* dh_installman: cod-tools (86), libcexceptions-dev (0), libcexceptions0 (0), libcod-cif-parser-bison-perl (0), libcod-cif-parser-yapp-perl (0), libcod-precision-perl (0), libcod-usermessage-perl (0), libcodcif-dev (0), libcodcif2 (0), libgetoptions-dev (0), libgetoptions0 (0), python3-pycodcif (0)
If the missing files are installed by another tool, please file a bug against it.
When filing the report, if the tool is not part of debhelper itself, please reference the
"Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+).
(in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz)
Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built
For a short-term work-around: Add the files to debian/not-installed
dh_dwz -a -O--no-parallel
dwz: debian/cod-tools/usr/lib/arm-linux-gnueabihf/perl5/5.30/auto/COD/SPGLib/SPGLib.so: DWARF compression not beneficial - old size 51601 new size 51772
dh_strip -a -O--no-parallel
dh_makeshlibs -a -O--no-parallel
dh_shlibdeps -a -O--no-parallel
dpkg-shlibdeps: warning: symbol cexception_raise_at used by debian/libgetoptions0/usr/lib/arm-linux-gnueabihf/libgetoptions.so.0.01 found in none of the libraries
dpkg-shlibdeps: warning: symbol callocx used by debian/libgetoptions0/usr/lib/arm-linux-gnueabihf/libgetoptions.so.0.01 found in none of the libraries
dpkg-shlibdeps: warning: symbol reallocx used by debian/libgetoptions0/usr/lib/arm-linux-gnueabihf/libgetoptions.so.0.01 found in none of the libraries
dpkg-shlibdeps: warning: symbol cxprintf used by debian/libgetoptions0/usr/lib/arm-linux-gnueabihf/libgetoptions.so.0.01 found in none of the libraries
dpkg-shlibdeps: warning: symbol cexception_reraise used by debian/libgetoptions0/usr/lib/arm-linux-gnueabihf/libgetoptions.so.0.01 found in none of the libraries
dpkg-shlibdeps: warning: symbol mallocx used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol fopenx used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol fclosex used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol cexception_reraise used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol strdupx used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol progname used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol cexception_syserror used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol callocx used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol reallocx used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: symbol cexception_message used by debian/libcodcif2/usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6 found in none of the libraries
dpkg-shlibdeps: warning: 3 other similar warnings have been skipped (use -v to see them all)
dh_installdeb -a -O--no-parallel
dh_gencontrol -a -O--no-parallel
dh_md5sums -a -O--no-parallel
dh_builddeb -a -O--no-parallel
dpkg-deb: building package 'cod-tools' in '../cod-tools_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcexceptions0-dbgsym' in '../libcexceptions0-dbgsym_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcodcif2' in '../libcodcif2_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libgetoptions0-dbgsym' in '../libgetoptions0-dbgsym_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcod-cif-parser-bison-perl' in '../libcod-cif-parser-bison-perl_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'python3-pycodcif' in '../python3-pycodcif_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcodcif2-dbgsym' in '../libcodcif2-dbgsym_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcod-cif-parser-bison-perl-dbgsym' in '../libcod-cif-parser-bison-perl-dbgsym_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libgetoptions-dev' in '../libgetoptions-dev_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'python3-pycodcif-dbgsym' in '../python3-pycodcif-dbgsym_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libgetoptions0' in '../libgetoptions0_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcodcif-dev' in '../libcodcif-dev_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'cod-tools-dbgsym' in '../cod-tools-dbgsym_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcexceptions-dev' in '../libcexceptions-dev_2.6+dfsg-1_armhf.deb'.
dpkg-deb: building package 'libcexceptions0' in '../libcexceptions0_2.6+dfsg-1_armhf.deb'.
dpkg-genbuildinfo --build=any
dpkg-genchanges --build=any -mRaspbian mythic lxc autobuilder 1 <root@raspbian.org> >../cod-tools_2.6+dfsg-1_armhf.changes
dpkg-genchanges: info: binary-only arch-specific upload (source code and arch-indep packages not included)
dpkg-source --after-build .
dpkg-buildpackage: info: binary-only upload (no source included)
--------------------------------------------------------------------------------
Build finished at 2019-11-25T12:13:49Z
Finished
--------
I: Built successfully
+------------------------------------------------------------------------------+
| Post Build Chroot |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Changes |
+------------------------------------------------------------------------------+
cod-tools_2.6+dfsg-1_armhf.changes:
-----------------------------------
Format: 1.8
Date: Fri, 22 Nov 2019 04:08:13 -0500
Source: cod-tools
Binary: cod-tools cod-tools-dbgsym libcexceptions-dev libcexceptions0 libcexceptions0-dbgsym libcod-cif-parser-bison-perl libcod-cif-parser-bison-perl-dbgsym libcodcif-dev libcodcif2 libcodcif2-dbgsym libgetoptions-dev libgetoptions0 libgetoptions0-dbgsym python3-pycodcif python3-pycodcif-dbgsym
Architecture: armhf
Version: 2.6+dfsg-1
Distribution: bullseye-staging
Urgency: medium
Maintainer: Raspbian mythic lxc autobuilder 1 <root@raspbian.org>
Changed-By: Andrius Merkys <merkys@debian.org>
Description:
cod-tools - tools for manipulating CIF format files
libcexceptions-dev - C exception handling library (development files)
libcexceptions0 - C exception handling library
libcod-cif-parser-bison-perl - error-correcting CIF parser - Perl bindings
libcodcif-dev - error-correcting CIF parser - headers and static libraries
libcodcif2 - error-correcting CIF parser - shared library
libgetoptions-dev - Command line argument processing library for C (development files
libgetoptions0 - Command line argument processing library for C
python3-pycodcif - error-correcting CIF parser - Python3 bindings
Changes:
cod-tools (2.6+dfsg-1) unstable; urgency=medium
.
* New upstream version 2.6+dfsg
* Acknowledging addition of new symbols in libcodcif2.
* Dropping dependencies on libchemistry-openbabel-perl.
* Bumping Standards-Version.
* Switching to debhelper-compat (= 12) (no changes).
Checksums-Sha1:
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f5d070e7898c0ea3102add3bb59ce1db438c1766 428500 cod-tools_2.6+dfsg-1_armhf.deb
52929ed0099c590f80ff2e33ef8b3196ab252ad8 25588 libcexceptions-dev_2.6+dfsg-1_armhf.deb
fedeb80b611c8df4e091568dcfbb1238f3e17bdc 8996 libcexceptions0-dbgsym_2.6+dfsg-1_armhf.deb
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b320703e07dba57485fffe4fc68dd0bada7da051 67328 libcod-cif-parser-bison-perl_2.6+dfsg-1_armhf.deb
07b22ae6af0c2feddbcc77d3f4c7cb1577099ac4 68240 libcodcif-dev_2.6+dfsg-1_armhf.deb
7b1096a5ca89d263e513c419d571315ea7ee9a32 97628 libcodcif2-dbgsym_2.6+dfsg-1_armhf.deb
f2f7ae7c452cf04ef97a157e41101ee0723ba561 60384 libcodcif2_2.6+dfsg-1_armhf.deb
6c0aff8d3e639957087c95df9f501a10347a9367 25252 libgetoptions-dev_2.6+dfsg-1_armhf.deb
b5278090ff3148f42898b15549c6be235b6ab7e9 9084 libgetoptions0-dbgsym_2.6+dfsg-1_armhf.deb
23483a67720ce4a5d38440ca63a874b73d9cee31 25148 libgetoptions0_2.6+dfsg-1_armhf.deb
9aea84f7bff0cecac1c8a82e10296d048720d328 135648 python3-pycodcif-dbgsym_2.6+dfsg-1_armhf.deb
a4d3fed3ae119a14ed18d0329e9ec55c899bea71 69112 python3-pycodcif_2.6+dfsg-1_armhf.deb
Checksums-Sha256:
58e33dce05fbb1db7a3006028cd85b959b3f6ee1b82fcac515a9c93eec49a889 328408 cod-tools-dbgsym_2.6+dfsg-1_armhf.deb
70970fdb53a93d1c875f5479b15fdacdb2786c778d2e5c7bd1e88b089561023c 12869 cod-tools_2.6+dfsg-1_armhf.buildinfo
06b6f031467af62068ac656d848e6f3cf2372954bf2b498ad259f770f679d952 428500 cod-tools_2.6+dfsg-1_armhf.deb
274303a1ef1dc2eef10f2320ff90192cc1b6de0d1dfe35fa455bc494fa9a7a17 25588 libcexceptions-dev_2.6+dfsg-1_armhf.deb
e1c1c3cadea1d935ef616efb0f5506d5f7e8f3c50a8fa46721bb1123223e10b5 8996 libcexceptions0-dbgsym_2.6+dfsg-1_armhf.deb
fea3d7a24260e75f3c5599238e9135902f69b5d081497a1dc5156927151bb690 24636 libcexceptions0_2.6+dfsg-1_armhf.deb
415d862670f0b48998c15de0d13892e1b66ec5ad7ba29386273c593c1ff93f0e 143776 libcod-cif-parser-bison-perl-dbgsym_2.6+dfsg-1_armhf.deb
bcbaefb93fc10cb8f2814ea5e29176e8dad70df09337350d992ec425355af205 67328 libcod-cif-parser-bison-perl_2.6+dfsg-1_armhf.deb
1732db88bb37bd48ef509476620fa26b44b0921dbecbee1ac491780519d94df4 68240 libcodcif-dev_2.6+dfsg-1_armhf.deb
517d2242961864eb47e4b6bde60e738440387395291c5ba45950bfa8cf24657d 97628 libcodcif2-dbgsym_2.6+dfsg-1_armhf.deb
ed988c298451fa43c313b8c3ff4a61815d9ea2bd96bb9a04e28c4818556a710e 60384 libcodcif2_2.6+dfsg-1_armhf.deb
b1157d5d9ba01f2856a1289139fb45ce5777043b51ec1cd619b7163f4418e206 25252 libgetoptions-dev_2.6+dfsg-1_armhf.deb
457fab55aa23af7360b4d8d7f9844d109869702465123fbf3f6df3484a9f35b6 9084 libgetoptions0-dbgsym_2.6+dfsg-1_armhf.deb
835bcb8c0ca61946332f108c11d1363b5220853b12c042d38c2ca25aa4594c9d 25148 libgetoptions0_2.6+dfsg-1_armhf.deb
67f60b1238133b052abcf433aa83118e148443f5382867c700f07b061d500238 135648 python3-pycodcif-dbgsym_2.6+dfsg-1_armhf.deb
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Files:
41e31a8c9fec514b6f62af43c1447f4a 328408 debug optional cod-tools-dbgsym_2.6+dfsg-1_armhf.deb
3f1271174e245c82f429396498b8937f 12869 science optional cod-tools_2.6+dfsg-1_armhf.buildinfo
ff91631213c7be8f33070660e40b77b3 428500 science optional cod-tools_2.6+dfsg-1_armhf.deb
7e8fabfa7bee7ad141ee15382d850a23 25588 libdevel optional libcexceptions-dev_2.6+dfsg-1_armhf.deb
d9174023659a20972436db7bf10bbd44 8996 debug optional libcexceptions0-dbgsym_2.6+dfsg-1_armhf.deb
0d98a6a85e8aa798c37f2cbf0d902f53 24636 libs optional libcexceptions0_2.6+dfsg-1_armhf.deb
2765f91ba3f986d43f476bb304aeb057 143776 debug optional libcod-cif-parser-bison-perl-dbgsym_2.6+dfsg-1_armhf.deb
1c4044881d6912a7b1a0dd2488eec4ec 67328 perl optional libcod-cif-parser-bison-perl_2.6+dfsg-1_armhf.deb
e409ee721aa39a893b9dc4717f9b424b 68240 libdevel optional libcodcif-dev_2.6+dfsg-1_armhf.deb
424e19070df93b4fdca9c97f1e0d5792 97628 debug optional libcodcif2-dbgsym_2.6+dfsg-1_armhf.deb
ebe489522f2c57a30884e56e97688e09 60384 libs optional libcodcif2_2.6+dfsg-1_armhf.deb
db64e25ce574e9d496d251e539812560 25252 libdevel optional libgetoptions-dev_2.6+dfsg-1_armhf.deb
3429c15fff3f676911ae8280fac36dc0 9084 debug optional libgetoptions0-dbgsym_2.6+dfsg-1_armhf.deb
03e392c68452c0a8b97e5b48cffea9b3 25148 libs optional libgetoptions0_2.6+dfsg-1_armhf.deb
c278841da8f87ff06f55e4869c8c8f11 135648 debug optional python3-pycodcif-dbgsym_2.6+dfsg-1_armhf.deb
f5551907a831f6152b20eb0a53c7042e 69112 python optional python3-pycodcif_2.6+dfsg-1_armhf.deb
+------------------------------------------------------------------------------+
| Package contents |
+------------------------------------------------------------------------------+
cod-tools-dbgsym_2.6+dfsg-1_armhf.deb
-------------------------------------
new Debian package, version 2.0.
size 328408 bytes: control archive=748 bytes.
514 bytes, 12 lines control
513 bytes, 5 lines md5sums
Package: cod-tools-dbgsym
Source: cod-tools
Version: 2.6+dfsg-1
Auto-Built-Package: debug-symbols
Architecture: armhf
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 423
Depends: cod-tools (= 2.6+dfsg-1)
Section: debug
Priority: optional
Description: debug symbols for cod-tools
Build-Ids: 287941cd1dd2a66d0dd550ed17821a67b807dbbe 3b35e2018009f20807051fc8bec2def915f9720c a9b8007e70f3c5f6ccaaa9903db4e5fa5f05ef75 d5075c75751783eeb609d2f2c82fc20843cb9b31
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.build-id/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.build-id/28/
-rw-r--r-- root/root 119360 2019-11-22 09:08 ./usr/lib/debug/.build-id/28/7941cd1dd2a66d0dd550ed17821a67b807dbbe.debug
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.build-id/3b/
-rw-r--r-- root/root 120856 2019-11-22 09:08 ./usr/lib/debug/.build-id/3b/35e2018009f20807051fc8bec2def915f9720c.debug
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.build-id/a9/
-rw-r--r-- root/root 121540 2019-11-22 09:08 ./usr/lib/debug/.build-id/a9/b8007e70f3c5f6ccaaa9903db4e5fa5f05ef75.debug
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.build-id/d5/
-rw-r--r-- root/root 41204 2019-11-22 09:08 ./usr/lib/debug/.build-id/d5/075c75751783eeb609d2f2c82fc20843cb9b31.debug
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.dwz/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/debug/.dwz/arm-linux-gnueabihf/
-rw-r--r-- root/root 11304 2019-11-22 09:08 ./usr/lib/debug/.dwz/arm-linux-gnueabihf/cod-tools.debug
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/share/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/share/doc/
lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/share/doc/cod-tools-dbgsym -> cod-tools
cod-tools_2.6+dfsg-1_armhf.deb
------------------------------
new Debian package, version 2.0.
size 428500 bytes: control archive=7152 bytes.
1015 bytes, 13 lines control
16918 bytes, 250 lines md5sums
Package: cod-tools
Version: 2.6+dfsg-1
Architecture: armhf
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 3105
Depends: curl, gawk, libcapture-tiny-perl, libcarp-assert-perl, libclone-perl, libcod-cif-parser-bison-perl, libcod-cif-parser-yapp-perl, libcod-precision-perl, libcod-usermessage-perl, libdata-compare-perl, libdate-calc-perl, libdatetime-format-rfc3339-perl, libdbd-mysql-perl, libdbd-sqlite3-perl, libdbi-perl, libdigest-sha-perl, libhtml-parser-perl, libjson-perl, liblist-moreutils-perl, libparse-yapp-perl, libtext-unidecode-perl, libwww-curl-perl, libxml-simple-perl, openbabel, perl (>= 5.30.0-9), perlapi-5.30.0, libc6 (>= 2.29), libsymspg1 (>= 1.14.1)
Section: science
Priority: optional
Homepage: http://wiki.crystallography.net/cod-tools
Description: tools for manipulating CIF format files
cod-tools is a set of Perl modules and command line tools for
manipulating Crystallographic Information Format (CIF) v1.1 and v2.0
files.
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/bin/
-rwxr-xr-x root/root 1266 2019-11-22 09:08 ./usr/bin/cif-to-utf8
-rwxr-xr-x root/root 14786 2019-11-22 09:08 ./usr/bin/cif2cod
-rwxr-xr-x root/root 5321 2019-11-22 09:08 ./usr/bin/cif2csv
-rwxr-xr-x root/root 5225 2019-11-22 09:08 ./usr/bin/cif2json
-rwxr-xr-x root/root 16075 2019-11-22 09:08 ./usr/bin/cif2rdf
-rwxr-xr-x root/root 8534 2019-11-22 09:08 ./usr/bin/cif2ref
-rwxr-xr-x root/root 7381 2019-11-22 09:08 ./usr/bin/cif2xyz
-rwxr-xr-x root/root 2858 2019-11-22 09:08 ./usr/bin/cif_CODify
-rwxr-xr-x root/root 43146 2019-11-22 09:08 ./usr/bin/cif_Fcalc
-rwxr-xr-x root/root 4076 2019-11-22 09:08 ./usr/bin/cif_adjust_journal_name_volume
-rwxr-xr-x root/root 6728 2019-11-22 09:08 ./usr/bin/cif_bounding_box
-rwxr-xr-x root/root 7916 2019-11-22 09:08 ./usr/bin/cif_cell_contents
-rwxr-xr-x root/root 3666 2019-11-22 09:08 ./usr/bin/cif_classify
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libcexceptions-dev_2.6+dfsg-1_armhf.deb
---------------------------------------
new Debian package, version 2.0.
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621 bytes, 17 lines control
606 bytes, 9 lines md5sums
Package: libcexceptions-dev
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Installed-Size: 50
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Section: libdevel
Priority: optional
Multi-Arch: same
Homepage: http://wiki.crystallography.net/cod-tools
Description: C exception handling library (development files)
Wrappers for C functions, allowing usage of try ... catch ... blocks
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.
This package contains static library and header files.
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libcexceptions0-dbgsym_2.6+dfsg-1_armhf.deb
-------------------------------------------
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425 bytes, 13 lines control
106 bytes, 1 lines md5sums
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lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/share/doc/libcexceptions0-dbgsym -> libcexceptions0
libcexceptions0_2.6+dfsg-1_armhf.deb
------------------------------------
new Debian package, version 2.0.
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520 bytes, 15 lines control
320 bytes, 4 lines md5sums
47 bytes, 1 lines shlibs
592 bytes, 23 lines symbols
67 bytes, 2 lines triggers
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Installed-Size: 44
Depends: libc6 (>= 2.11)
Section: libs
Priority: optional
Multi-Arch: same
Homepage: http://wiki.crystallography.net/cod-tools
Description: C exception handling library
Wrappers for C functions, allowing usage of try ... catch ... blocks
in C language. Wrapped functions include memory allocation, standard
I/O and strdup.
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/
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libcod-cif-parser-bison-perl-dbgsym_2.6+dfsg-1_armhf.deb
--------------------------------------------------------
new Debian package, version 2.0.
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448 bytes, 12 lines control
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libcod-cif-parser-bison-perl_2.6+dfsg-1_armhf.deb
-------------------------------------------------
new Debian package, version 2.0.
size 67328 bytes: control archive=916 bytes.
764 bytes, 16 lines control
479 bytes, 5 lines md5sums
Package: libcod-cif-parser-bison-perl
Source: cod-tools
Version: 2.6+dfsg-1
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Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 159
Depends: libcod-precision-perl, libcod-usermessage-perl, perl (>= 5.30.0-9), perlapi-5.30.0, libc6 (>= 2.11)
Section: perl
Priority: optional
Homepage: http://wiki.crystallography.net/cod-tools
Description: error-correcting CIF parser - Perl bindings
COD::CIF::Parser::Bison, Perl bindings for Crystallographic
Information Format (CIF) v1.1 and v2.0 parser, which is written in C
language, and developed by the Crystallography Open Database. A CIF
format file is represented by an array of data blocks, where each
data block is represented by a hash.
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-rw-r--r-- root/root 16606 2019-11-20 15:11 ./usr/share/doc/libcod-cif-parser-bison-perl/changelog.gz
-rw-r--r-- root/root 1791 2019-11-08 13:46 ./usr/share/doc/libcod-cif-parser-bison-perl/copyright
libcodcif-dev_2.6+dfsg-1_armhf.deb
----------------------------------
new Debian package, version 2.0.
size 68240 bytes: control archive=1288 bytes.
674 bytes, 17 lines control
1361 bytes, 22 lines md5sums
Package: libcodcif-dev
Source: cod-tools
Version: 2.6+dfsg-1
Architecture: armhf
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 225
Depends: libcodcif2 (= 2.6+dfsg-1)
Section: libdevel
Priority: optional
Multi-Arch: same
Homepage: http://wiki.crystallography.net/cod-tools
Description: error-correcting CIF parser - headers and static libraries
Parser for Crystallographic Information Format (CIF) v1.1 and v2.0,
written in C language. A CIF format file is represented by an array
of data blocks, where each data block is represented by a CIF struct.
.
This package contains static library and header files.
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
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-rw-r--r-- root/root 3103 2019-11-22 09:08 ./usr/include/cif2_grammar.tab.h
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libcodcif2-dbgsym_2.6+dfsg-1_armhf.deb
--------------------------------------
new Debian package, version 2.0.
size 97628 bytes: control archive=556 bytes.
411 bytes, 13 lines control
106 bytes, 1 lines md5sums
Package: libcodcif2-dbgsym
Source: cod-tools
Version: 2.6+dfsg-1
Auto-Built-Package: debug-symbols
Architecture: armhf
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 124
Depends: libcodcif2 (= 2.6+dfsg-1)
Section: debug
Priority: optional
Multi-Arch: same
Description: debug symbols for libcodcif2
Build-Ids: 8dc7ad80297ea6d728d95926393e25e0de2e2584
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lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/share/doc/libcodcif2-dbgsym -> libcodcif2
libcodcif2_2.6+dfsg-1_armhf.deb
-------------------------------
new Debian package, version 2.0.
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617 bytes, 15 lines control
299 bytes, 4 lines md5sums
37 bytes, 1 lines shlibs
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67 bytes, 2 lines triggers
Package: libcodcif2
Source: cod-tools
Version: 2.6+dfsg-1
Architecture: armhf
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 135
Depends: libcexceptions0 (>= 2.6+dfsg-1), libc6 (>= 2.29)
Section: libs
Priority: optional
Multi-Arch: same
Homepage: http://wiki.crystallography.net/cod-tools
Description: error-correcting CIF parser - shared library
Parser for Crystallographic Information Format (CIF) v1.1 and v2.0,
written in C language. A CIF format file is represented by an array
of data blocks, where each data block is represented by a CIF struct.
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/
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lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/lib/arm-linux-gnueabihf/libcodcif.so.2 -> libcodcif.so.2.6
-rw-r--r-- root/root 95592 2019-11-22 09:08 ./usr/lib/arm-linux-gnueabihf/libcodcif.so.2.6
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/share/
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-rw-r--r-- root/root 1791 2019-11-08 13:46 ./usr/share/doc/libcodcif2/copyright
libgetoptions-dev_2.6+dfsg-1_armhf.deb
--------------------------------------
new Debian package, version 2.0.
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710 bytes, 18 lines control
378 bytes, 5 lines md5sums
Package: libgetoptions-dev
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Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 42
Depends: libgetoptions0 (= 2.6+dfsg-1)
Section: libdevel
Priority: optional
Multi-Arch: same
Homepage: http://wiki.crystallography.net/cod-tools
Description: Command line argument processing library for C (development files)
C library for processing GNU-like command line options. The library
uses C the exception handling library and is used for developing
programs using codcif, an error-correcting Crystallographic Information
Format (CIF) parser.
.
This package contains static library and header files.
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/
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lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/lib/arm-linux-gnueabihf/libgetoptions.so -> libgetoptions.so.0
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-rw-r--r-- root/root 1791 2019-11-08 13:46 ./usr/share/doc/libgetoptions-dev/copyright
libgetoptions0-dbgsym_2.6+dfsg-1_armhf.deb
------------------------------------------
new Debian package, version 2.0.
size 9084 bytes: control archive=560 bytes.
422 bytes, 13 lines control
106 bytes, 1 lines md5sums
Package: libgetoptions0-dbgsym
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Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
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Section: debug
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Build-Ids: 566232162d5c89089ab94920e2f06d40ca31ae41
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drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/share/doc/
lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/share/doc/libgetoptions0-dbgsym -> libgetoptions0
libgetoptions0_2.6+dfsg-1_armhf.deb
-----------------------------------
new Debian package, version 2.0.
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642 bytes, 16 lines control
316 bytes, 4 lines md5sums
45 bytes, 1 lines shlibs
66 bytes, 2 lines symbols
67 bytes, 2 lines triggers
Package: libgetoptions0
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Installed-Size: 44
Depends: libcexceptions0 (>= 2.6+dfsg-1), libc6 (>= 2.7)
Section: libs
Priority: optional
Multi-Arch: same
Homepage: http://wiki.crystallography.net/cod-tools
Description: Command line argument processing library for C
C library for processing GNU-like command line options. The library
uses C the exception handling library and is used for developing
programs using codcif, an error-correcting Crystallographic Information
Format (CIF) parser.
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/
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drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/share/
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-rw-r--r-- root/root 2650 2019-11-22 09:08 ./usr/share/doc/libgetoptions0/changelog.Debian.gz
-rw-r--r-- root/root 16606 2019-11-20 15:11 ./usr/share/doc/libgetoptions0/changelog.gz
-rw-r--r-- root/root 1791 2019-11-08 13:46 ./usr/share/doc/libgetoptions0/copyright
python3-pycodcif-dbgsym_2.6+dfsg-1_armhf.deb
--------------------------------------------
new Debian package, version 2.0.
size 135648 bytes: control archive=560 bytes.
432 bytes, 13 lines control
106 bytes, 1 lines md5sums
Package: python3-pycodcif-dbgsym
Source: cod-tools
Version: 2.6+dfsg-1
Auto-Built-Package: debug-symbols
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Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
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Section: debug
Priority: optional
Description: debug symbols for python3-pycodcif
Build-Ids: a3afd5f885b6d4eab540ca76b8bcbad0a0ac5428
Python-Version: 3.7
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lrwxrwxrwx root/root 0 2019-11-22 09:08 ./usr/share/doc/python3-pycodcif-dbgsym -> python3-pycodcif
python3-pycodcif_2.6+dfsg-1_armhf.deb
-------------------------------------
new Debian package, version 2.0.
size 69112 bytes: control archive=1384 bytes.
805 bytes, 20 lines control
828 bytes, 9 lines md5sums
258 bytes, 12 lines * postinst #!/bin/sh
407 bytes, 12 lines * prerm #!/bin/sh
Package: python3-pycodcif
Source: cod-tools
Version: 2.6+dfsg-1
Architecture: armhf
Maintainer: Debian Science Maintainers <debian-science-maintainers@lists.alioth.debian.org>
Installed-Size: 177
Depends: python3 (<< 3.8), python3 (>= 3.7~), python3:any, libc6 (>= 2.11)
Provides: python3.7-pycodcif
Section: python
Priority: optional
Homepage: http://wiki.crystallography.net/cod-tools
Description: error-correcting CIF parser - Python3 bindings
Python bindings for Crystallographic Information Format (CIF) v1.1
and v2.0 parser, which is written in C language, and developed by the
Crystallography Open Database. A CIF format file is represented by a
list of data blocks, where each data block is represented by a
dictionary.
.
This package installs the library for Python 3.
Python-Version: 3.7
drwxr-xr-x root/root 0 2019-11-22 09:08 ./
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drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/python3/
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drwxr-xr-x root/root 0 2019-11-22 09:08 ./usr/lib/python3/dist-packages/pycodcif-2.6.egg-info/
-rw-r--r-- root/root 4083 2019-11-22 09:08 ./usr/lib/python3/dist-packages/pycodcif-2.6.egg-info/PKG-INFO
-rw-r--r-- root/root 1 2019-11-22 09:08 ./usr/lib/python3/dist-packages/pycodcif-2.6.egg-info/dependency_links.txt
-rw-r--r-- root/root 9 2019-11-22 09:08 ./usr/lib/python3/dist-packages/pycodcif-2.6.egg-info/top_level.txt
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-rw-r--r-- root/root 117504 2019-11-22 09:08 ./usr/lib/python3/dist-packages/pycodcif/_pycodcif.cpython-37m-arm-linux-gnueabihf.so
-rw-r--r-- root/root 20473 2019-11-22 09:08 ./usr/lib/python3/dist-packages/pycodcif/pycodcif.py
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-rw-r--r-- root/root 2650 2019-11-22 09:08 ./usr/share/doc/python3-pycodcif/changelog.Debian.gz
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-rw-r--r-- root/root 1791 2019-11-08 13:46 ./usr/share/doc/python3-pycodcif/copyright
+------------------------------------------------------------------------------+
| Post Build |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
| Cleanup |
+------------------------------------------------------------------------------+
Purging /<<BUILDDIR>>
Not cleaning session: cloned chroot in use
+------------------------------------------------------------------------------+
| Summary |
+------------------------------------------------------------------------------+
Build Architecture: armhf
Build-Space: 171292
Build-Time: 4769
Distribution: bullseye-staging
Host Architecture: armhf
Install-Time: 426
Job: cod-tools_2.6+dfsg-1
Machine Architecture: armhf
Package: cod-tools
Package-Time: 5223
Source-Version: 2.6+dfsg-1
Space: 171292
Status: successful
Version: 2.6+dfsg-1
--------------------------------------------------------------------------------
Finished at 2019-11-25T12:13:49Z
Build needed 01:27:03, 171292k disk space