minor conflicts in constructor/imports for unification of Graduated/FeatureColour
-->
-<div id="view_decorated" name="view_decorated" style="margin:8px; padding:10px; border: 2px solid red; text-align:center; display:none;"><b>Click <a href="index.html#appletDeployment"> here</a> to view decorated page</b></div>
+<div id="view_decorated" name="view_decorated" style="margin:8px; padding:10px; border: 2px solid red; text-align:center; display:none;"><b>Click <a href="index.html#appletDeployment"> here </a> to view decorated page</b></div>
<!-- content start -->
-<h2><a name="appletDeployment"/>Notes on applet deployment</h2>
+<h2 name="appletDeployment"> Notes on applet deployment</h2>
<table width=80% border="1">
<tr><th colspan="2" align="center">Required Dependency Downloads</th></tr>
<tr>
<th>Description</th>
</tr>
<tr>
+ <td><a href="http://www.jalview.org/builds/develop/examples/jalviewApplet.jar">JalviewApplet.jar</a> </td>
+ <td>Main Jalview Applet Jar</td>
+ </tr>
+ <tr>
<td><a href="http://www.jalview.org/builds/develop/examples/JmolApplet-14.2.14_2015.06.11.jar">JmolApplet-14.2.14_2015.06.11.jar</a> </td>
<td>Jmol Applet Jar</td>
</tr>
</tr>
</table>
- <ul>
- <li>Package all your data files into a single (or multiple) zip / jar
- files. This is very useful to reduce download time of large data files.
- The applet archive tag can take multiple entries separated by commas,
- eg<br>
- <pre><applet code="jalview.bin.JalviewLite"<em><strong>
- archive="jalviewApplet.jar, mydata.zip"</strong></em>>
- </pre></li>
- <li> Use Jalview for input to a HTML form. For an example of how to
- code this using Javascript, click <a href="javascript:doSubmit('formComplete')">here</a>.
- <br>
- </li>
- <li>Embed Jalview into the web page, without the "Start Jalview"
- button by setting the embed parameter to true;<br>
- <param name="embedded"
- value="true"> </li>
- <li><a href="javascript:doSubmit('appletParameters')">View full list of supported parameters here.</a> </li>
- </ul>
-
- <p><strong>**NEW FEATURES** in Jalview 2.9</strong></p>
+<p>To run Jalview applet in your web page download the Jars listed above. The snippet below shows a minimal code for embedding Jalview applet into a web page.
+<pre><code>
+<applet code="jalview.bin.JalviewLite" width="756" height="560" archive="jalviewApplet.jar,JmolApplet-14.2.14_2015.06.11.jar,java-json.jar,json_simple-1.1.jar">
+ <param name="permissions" value="sandbox" />
+ <param name="file" value="plantfdx.fa" />
+ <param name="features" value="plantfdx.features" />
+ <param name="userDefinedColour" value="C=yellow; R,K,H=FF5555; D,E=5555FF" />
+ <param name="showFullId" value="false" />
+ <param name="embedded" value="true" />
+ <param name="linkLabel_1" value="Uniprot" />
+ <param name="linkUrl_1" value="http://www.uniprot.org/uniprot/$SEQUENCE_ID$" />
+ <param name="linkLabel_2" value="EMBL-EBI Search" />
+ <param name="linkUrl_2" value="http://www.ebi.ac.uk/ebisearch/search.ebi?db=allebi&query=$SEQUENCE_ID$" />
+ <param name="APPLICATION_URL" value="http://www.jalview.org/services/launchApp" />
+</applet>
+</code></pre>
+
+
+
+
+<ul>
+ <li>View full list of <a href="javascript:doSubmit('appletParameters')"> supported applet parameters here.</a></li>
+ <li>Package all your data files into a single (or multiple) zip /
+ jar files. This is very useful to reduce download time of large data
+ files. The applet archive tag can take multiple entries separated by
+ commas, eg<br> <pre><applet code="jalview.bin.JalviewLite"<em><strong> archive="jalviewApplet.jar, mydata.zip"</strong></em>>
+ </pre>
+ </li>
+ <li>Use Jalview for input to a HTML form. For an example of how to
+ code this using Javascript, click <a
+ href="javascript:doSubmit('formComplete')">here</a>. <br>
+ </li>
+ <li>Embed Jalview into the web page, without the "Start
+ Jalview" button by setting the embed parameter to true;<br>
+ <param name="embedded" value="true">
+ </li>
+ <li>For more examples, see the links to the left.</li>
+</ul>
+
+<table border="1" width=80%>
+ <tr><th colspan="2">Applet Release History</th>
+ <tr>
+ <th>Release</th>
+
+ <th>New Features / required changes</th>
+ </tr>
+ <tr>
+ <td><strong>2.9<br>(Latest)</strong></td>
+ <td>
<ul>
<li>Split Views for cDNA and Protein alignments<br/>Specify second alignment with 'file2' parameter, and set cDNA/Protein column scaling with scaleProteinAsCdna
</li>
<pre>archive="jalviewApplet.jar,JmolApplet-14.2.14_2015.06.11.jar,<font color="red">java-json.jar,json_simple-1.1.jar</font>"</pre>
</li>
</ul>
- </p>
- <p><strong>**NEW FEATURES** in Jalview 2.8</strong></p>
- <ul>
+ </td>
+ </tr>
+ <tr>
+ <td><strong>2.8</strong></td>
+ <td><ul>
<li>Normalised sequence logo display
</li>
<li>RNA secondary structure annotation row
original Jalview structure viewer will still be available. <br>
</li>
- </ul>
- <p><strong>**NEW FEATURES** in Jalview 2.7</strong></p>
- <ul>
+ </ul></td>
+ </tr>
+ <tr>
+ <td><strong>2.7</strong></td>
+ <td><ul>
<li>Javascript callbacks capabilities<ul><li>oninit parameter and methods for registering javascript handlers for selections, mouseovers and linking to Jmol applets on the page.</li>
<li>To use javascript callbacks, ensure the applet tag includes the '<a href="http://download.oracle.com/javase/6/docs/technotes/guides/plugin/developer_guide/java_js.html">mayscript</a>' attribute - either as a parameter (<param name="mayscript" value="true"/;gt;) or as a bare attribute in the applet html tag).</li></ul>
</li>
the Jmol binary distribution available at the Jmol Sourceforge site,
or <a href="JmolApplet-12.1.13.jar">download the Jmol applet from here</a></li>
<li>Minimum recommended version of Java runtime for the applet is now 1.5 (JalviewLite v2.6 without the Jmol viewer may work ok on earlier Java environments but compatibility can no-longer be guaranteed).</li>
- </ul>
- <br><strong>**NEW FEATURES** in Jalview 2.5</strong></p>
- <ul>
- <li>New parameters to control display of tree annotation, width of alignment columns, and to disable the jalview button and check for Jmol on startup.</li>
- </ul>
- <br><strong>**NEW FEATURES** in Jalview 2.4</strong></p>
- <ul>
+ </ul></td>
+ </tr>
+ <tr>
+ <td><strong>2.5</strong></td>
+ <td><ul>
+ <li>New parameters to control display of tree annotation, width of alignment columns, and to disable the jalview button and check for Jmol on startup.</li> </ul>
+ </td>
+ </tr>
+ <tr>
+ <td><strong>2.4</strong></td>
+ <td><ul>
<li>New applet API methods for feature display control, views, and obtaining current selection via javascript.</li>
<li>Group show and hide parameters:
"showfeaturegroups" and
<li>"debug" parameter to control verbosity of the applet's console output.</li>
<li>"showbutton" parameter to disable launch button and open JalviewLite immediatly.</li>
<li>"nojmol" parameter to disable check for Jmol classes.</li>
- </ul><br>
- <strong>**NEW FEATURES** in Jalview 2.3</strong></p>
- <ul>
+ </ul></td>
+ </tr>
+ <tr>
+ <td><strong>2.3</strong></td>
+ <td><ul>
<li>Note that Parameter "PDBFile" now takes
the PDB file followed by a space separated list of alignment sequence
ids to associate the structure to. It is also possible to associate
<li>Note parameter "PDBSeq" is no longer required.<br>
</li>
<li>Jalview 2.3 was updated to work with Jmol 11. See the <a href="/development">versions archive if you want to download the old Jmol applet</a>.</li>
- <p> </p>
- </li>
- </ul>
- <strong>**NEW FEATURES** in Jalview 2.1</strong>
- <ul>
+
+ </ul></td>
+ </tr>
+ <tr>
+ <td><strong>2.1</strong></td>
+ <td><ul>
<li>Jalview Applet can read and display JNet secondary structure annotation
directly via the <strong>jnetfile</strong> parameter. <br>
</li>
<param name="sequence2" value="FER1_PEA/14-29 TSFLRTQPMPMSVTTT"><br>
</pre>(All the usual Jalview File formats are valid, however each
new line in an alignment file must be entered as a parameter)</li>
- </ul>
+ </ul></td>
+ </tr>
+</table>
+
+
<!-- content end -->
<!-- boiler plate link to alternate demopage -->
<div style="width: 100%">
-<div style="width:35%; align:left; float:right;">
-<div style="margin:8px; padding:10px; border: 2px solid black; align: left;">
-<p>Quick Links to jars for example:<br/><a href="jalviewApplet.jar">jalviewApplet.jar</a> and <a href="JmolApplet-14.2.14_2015.06.11.jar">JmolApplet.jar</a>
-</p></div>
</div>
-</div>
-
<!-- content template start -->
<p align="left">
<h2>JalviewLite Button Examples</h2>
-Try out JalviewLite by pressing one of the buttons below.<br/>
- For more information on how to use the applet in your website, see the <a href="javascript:doSubmit('appletParameters')"><strong>applet parameters</strong></a> and other documentation in the links to the left.</p>
+Try out JalviewLite by pressing one of the buttons below.
+ <a href="view-source:http://www.jalview.org/builds/develop/examples/applets.html" target="_blank">View the source for the examples below here</a> (If the link doesn't work on your browser try going to <a href="http://www.jalview.org/builds/develop/examples/applets.html">this page</a> and viewing the page source manually).<br/>
+ For more information on how to use the applet in your website, see the <a href="javascript:doSubmit('appletDeployment')"><strong>applet deployment,</strong></a> <a href="javascript:doSubmit('appletParameters')"><strong>applet parameters,</strong></a> and other documentation in the links to the left.</p>
<p> </p><div align="center">
<p align="center">
<h2>Ferredoxins, chloroplast precursor related UniRef50
<!-- boiler plate link to alternate demopage -->
<div style="width: 100%">
<div style="width:35%; align:left; float:right;">
-<div style="margin:8px; padding:10px; border: 2px solid black; align: left;">
-<p>Quick Links to jars for example:<br/><a href="jalviewApplet.jar">jalviewApplet.jar</a> and <a href="JmolApplet-14.2.14_2015.06.11.jar">JmolApplet.jar</a>
-</p></div>
</div>
</div>
<li><a href="plantfdx.annotations">plantfdx.annotations</a> -
Jalview Alignment Annotations File</li>
</ul>
+ <a href="view-source:http://www.jalview.org/builds/develop/examples/embedded.html" target="_blank">View the source code for this example here</a> (If the link doesn't work on your browser try going to <a href="http://www.jalview.org/builds/develop/examples/embedded.html">this page</a> and viewing the page source manually).<p>
<applet
code="jalview.bin.JalviewLite" width="756" height="560"
archive="jalviewApplet.jar,JmolApplet-14.2.14_2015.06.11.jar,java-json.jar,json_simple-1.1.jar">
modeltofiles+="1gaq.txt";
</script>
<div style="width: 100%">
-<div style="width:35%; align:left; float:right;">
-<div style="margin:8px; padding:10px; border: 2px solid black; align: left;">
-<p>Quick Links to jars for example:<br/><a href="jalviewApplet.jar">jalviewApplet.jar</a> and <a href="JmolApplet-14.2.14_2015.06.11.jar">JmolApplet.jar</a>
-</p></div>
-</div>
+
</div>
<!-- content template start -->
<!-- boiler plate link to alternate demopage -->
<div style="width: 100%">
<div style="width:35%; align:left; float:right;">
-<div style="margin:8px; padding:10px; border: 2px solid black; align: left;">
-<p>Quick Links to jars for example:<br/><a href="jalviewApplet.jar">jalviewApplet.jar</a> and <a href="JmolApplet-14.2.14_2015.06.11.jar">JmolApplet.jar</a>
-</p></div>
+
</div>
</div>
<p>Using the Javascript API to fill out forms using data from JalviewLite
<br/>Click the Javascript buttons below to interact with the Applet
instance on the page.</p>
-View the source in your browser to see how it has been done. <br/>
+ <a href="view-source:http://www.jalview.org/builds/develop/examples/formComplete.html" target="_blank">View the source here to see how it has been done</a> (If the link doesn't work on your browser try going to <a href="http://www.jalview.org/builds/develop/examples/formComplete.html">this page</a> and viewing the page source manually).<br/>
<a name="api">View the full <a href="javascript:doSubmit('jalviewLiteJs')">JalviewLite API documentation</a>.</a>
<applet code="jalview.bin.JalviewLite" width="0" height="0"
archive="jalviewApplet.jar,JmolApplet-14.2.14_2015.06.11.jar,java-json.jar,json_simple-1.1.jar" name="Jalview">
<!-- boiler plate link to alternate demopage -->
<div style="width: 100%">
-<div style="width:35%; align:left; float:right;">
-<div style="margin:8px; padding:10px; border: 2px solid black; align: left;">
-<p>Quick Links to jars for example:<br/><a href="jalviewApplet.jar">jalviewApplet.jar</a> and <a href="JmolApplet-14.2.14_2015.06.11.jar">JmolApplet.jar</a>
-</p></div>
-</div>
</div>
<!-- content template start -->
<param name="showbutton" value="false"/>
</applet>
-<h2>Javascript Launch Button</h2><p>The button below demonstrates how JalviewLite can be launched via a javascript action.</p>
+<h2>Javascript Launch Button</h2><p>The button below demonstrates how JalviewLite can be launched via a javascript action. <a href="view-source:http://www.jalview.org/builds/develop/examples/javascriptLaunch.html" target="_blank">View the source here to see how it has been done</a> (If the link doesn't work on your browser try going to <a href="http://www.jalview.org/builds/develop/examples/javascriptLaunch.html">this page</a> and viewing the page source manually). </p>
<input type="button" name="Button1" value="Start"
onClick="startJalview('plantfdx.fa','Button1.alignment','alwvar')"/>
<!-- boiler plate link to alternate demopage -->
<div style="width: 100%">
<div style="width:35%; align:left; float:right;">
-<div style="margin:8px; padding:10px; border: 2px solid black; align: left;">
-<p>Quick Links to jars for example:<br/><a href="jalviewApplet.jar">jalviewApplet.jar</a> and <a href="JmolApplet-14.2.14_2015.06.11.jar">JmolApplet.jar</a>
-</p></div>
+
</div>
</div>
<h2>JalviewLite Linked Applets Demo</h2>
<p>The two applets below use <a href="javascript:doSubmit('jalviewLiteJs')">JalviewLite's javascript API</a> to exchange events about the currently selected region and mouse position in the alignment.
- </p>
+ <a href="view-source:http://www.jalview.org/builds/develop/examples/linkedapplets_ng.html" target="_blank">View the source here to see how it has been done</a> (If the link doesn't work on your browser try going to <a href="http://www.jalview.org/builds/develop/examples/linkedapplets_ng.html">this page</a> and viewing the page source manually).</p>
<applet
ACTACGACACGACGACGACGACG
>seq2
CDEQEATGTQDAQEQAQC
-
<td><em>General</em>
<ul>
<li><!-- JAL---></li>
+ <li><!-- JAL-192 --->Alignment ruler shows positions relative to reference sequence</li>
</ul> <em>Application</em>
<ul>
<li><!-- JAL---></li>
<li><!-- JAL-1855, JAL-2113, JAL-2114-->Upgrade to EMBL XML 1.2 for ENA record retrieval</li>
<li><!-- JAL 1812 -->New 'execute Groovy script' option in an alignment window's Calculate menu</li>
<li><!-- JAL 1812 -->Allow groovy scripts that call Jalview.getAlignFrames() to run in headless mode</li>
+ <li><!-- JAL-1369 --->Store/restore reference sequence in Jalview projects</li>
</ul> <em>Applet</em>
<ul>
<li><!-- JAL-2067, JAL- -->Tidied up links in help file table of contents</li>
<li><!-- JAL-2072 -->Feature based tree calculation not shown for DNA alignments</li>
<li><!-- JAL-2075 -->Hidden columns ignored during feature based tree calculation</li>
+ <li><!-- JAL-2065 -->Alignment view stops updating when show unconserved enabled for group on alignment</li>
+ <li><!-- JAL-2086 -->Cannot insert gaps into sequence when set as reference</li>
</ul>
<em>Application</em>
<li><!-- JAL-1552-->URLs and links can imported by drag'n'drop on OSX webstart</li>
<li><!-- JAL-2030-->InstallAnywhere distribution fails when launching Chimera</li>
<li><!-- JAL-2080-->Jalview very slow to launch via webstart (also hotfix for 2.9.0b2)</li>
+ <li><!-- JAL-2085 -->Cannot save project when view has a reference sequence defined</li>
+ <li><!-- JAL-1011 -->Columns are suddenly selected in other alignments and views when revealing hidden columns</li>
+ <li><!-- JAL-1989 -->Hide columns not mirrored in complement view in a cDNA/Protein splitframe</li>
+ <li><!-- JAL-1369 -->Cannot save/restore representative sequence from project when only one sequence is represented</li>
<!-- may exclude, this is an external service stability issue JAL-1941 /> RNA 3D structure not added via DSSR service</li> -->
</ul>
<em>Applet</em>
<strong>What's new ?</strong>
</p>
<p>
- Jalview 2.9.0b2 is a bug fix release for Jalview 2.9.
- The release of Jalview 2.9 in September 2015 included
- a multitude of bug fixes and minor improvements (both small, and
- rather big!), it also brings major new capabilities for codon-level
- analysis of protein alignments and the retrieval and manipulation of
- structural data.</p><p>For the patches since version 2.9 was released, see the
- <a href="releases.html#Jalview.2.9.0b2">Jalview 2.9.0b2 Release Notes</a>.
+ Jalview 2.9.1 is the next major release in the Jalview 2.9 series. Full details are in the
+ <a href="releases.html#Jalview.2.9.1">Jalview 2.9.1 Release Notes</a>.
</p>
<p>
- <strong>Highlights in Jalview 2.9</strong>
+ <strong>Highlights in Jalview 2.9.1</strong>
<ul>
- <li><strong>Visualisation, editing and analysis of
- cDNA and Protein alignments</strong><br />A new <a
- href="features/splitView.html">Split View</a> window allows linked
- protein and nucleotide sequence alignments to be viewed, edited,
- and analysed as one. <br />cDNA alignments can also be
- reconstructed from protein alignments calculated by Jalview's web
- services, and update in response to edits in the amino acid view.<br />To
- start experimenting with cDNA/Protein analysis, jut drop a file
- containing cDNA sequences which code for proteins in an existing
- alignment, and Jalview will do the rest.</li>
- <li><strong>Enhanced Integration of UCSF Chimera</strong> <br>Jalview
- 2.9 provides full support for the use of Chimera to view 3D
- structures linked to alignment views in the Jalview Desktop. We've
- also included support for saving Chimera sessions in Jalview
- project files.<br />Jalview and Chimera communicate using local
- web server connections, which may cause firewall alerts on some
- systems, but has the advantage of allowing bidirectional
- communication. Communication between Jalview and Chimera is now
- much more responsive, and selected regions in Chimera are now
- shown as highlighted regions in the Jalview desktop.</li>
- <li><strong>Interactive querying of the PDBe</strong><br />Jalview
- users can now <a href="features/pdbsequencefetcher.html">browse</a> and <a href="features/viewingpdbs.html">retrieve 3D structure</a> data from the PDB
- via the <a href="http://www.ebi.ac.uk/pdbe/api/doc/search.html">PDBe
- Search API</a> (<a href="http://dx.doi.org/10.1093%2Fnar%2Fgkt1180">Gutmanas
- et al 2014</a>). Developed in collaboration with the PDBe group at
- EMBL-EBI, the interface allows both structured and free-text
- queries to be performed, and allows automatic selection of the
- most relevant structures for an alignment acording to a variety of
- criteria.</li>
- <li><strong>Improved support for RNA visualisation</strong><br />Jalview
- 2.9 integrates the latest version of the <a
- href="features/varna.html">VARNA RNA Viewer</a>, and VARNA views
- can also now be stored in Jalview projects. We've also dealt with
- a number of lingering bugs in the VARNA/Jalview interface,
- including the loss of pseudoknots when RNA secondary structure is
- shown VARNA.</li>
- <li><strong>Protein Secondary Structure predictions
- with JPred4</strong><br />Jalview includes a number of new features for
- working with secondary structure predictions from the JPred4
- server. These include new <a href="menus/popupMenu.html#hideinserts">popup menu actions</a> to automatically hide insertions and highlight
- mutations in an alignment with respect to a <a href="calculations/referenceseq.html">Reference
- Sequence</a>. Jalview 2.9's new <a href="io/export.html#htmlexport">scrollable
- SVG HTML export</a> was also developed specifically for the JPred4
- server.</li>
</ul>
</body>
label.open_new_jmol_view_with_all_representative_structures_associated_current_selection_superimpose_using_alignment = Opens a new structure viewer with all representative structures\nassociated with the current selection\nsuperimposed with the current alignment.
label.associate_structure_with_sequence = Associate Structure with Sequence
label.from_file = From File
-label.enter_pdb_id = Enter PDB Id (Note: Specific chains can be retrieved by appending the chain code to the PDB Id delimited with a colon i.e. 1abc:X)
+label.enter_pdb_id = Enter PDB Id (or pdbid:chaincode)
label.discover_pdb_ids = Discover PDB IDs
label.text_colour = Text Colour
action.set_text_colour = Text Colour...
<xs:attribute name="end" type="xs:int" use="required" />
<xs:attribute name="id" type="xs:string" use="required" />
<xs:attribute name="hidden" type="xs:boolean" />
+ <xs:attribute name="viewreference" type="xs:boolean" use="optional"/>
</xs:complexType>
</xs:element>
<xs:element name="JGroup" minOccurs="0" maxOccurs="unbounded">
import jalview.schemes.ColourSchemeI;
import jalview.schemes.ResidueProperties;
import jalview.structure.StructureMapping;
-import jalview.structure.StructureViewSettings;
+import jalview.structure.StructureImportSettings;
import java.awt.Color;
import java.util.List;
public PDBChain(String pdbid, String id)
{
- this.pdbid = pdbid.toLowerCase();
+ this.pdbid = pdbid == null ? pdbid : pdbid.toLowerCase();
this.id = id;
}
else
{
- // boolean baseDetected = false;
- // for (Atom resAtom : resAtoms)
- // {
- // if (resAtom.insCode == ' ')
- // {
- // baseDetected = true;
- // }
- // }
- // if (!baseDetected)
- // {
- // continue;
- // }
// Make a new Residue object with the new atoms vector
residues.addElement(new Residue(resAtoms, resNumber - 1, count));
SequenceFeature sf = new SequenceFeature("RESNUM", tmpat.resName
+ ":" + tmpat.resNumIns + " " + pdbid + id, "", offset
+ count, offset + count, pdbid);
- // MCview.PDBChain.PDBFILEFEATURE);
resFeatures.addElement(sf);
resAnnotation.addElement(new Annotation(tmpat.tfactor));
// Keep totting up the sequence
// System.out.println("PDB Sequence is :\nSequence = " + seq);
// System.out.println("No of residues = " + residues.size());
- if (StructureViewSettings.isShowSeqFeatures())
+ if (StructureImportSettings.isShowSeqFeatures())
{
for (i = 0, iSize = resFeatures.size(); i < iSize; i++)
{
import jalview.datamodel.SequenceI;
import jalview.io.FileParse;
import jalview.io.StructureFile;
+import jalview.structure.StructureImportSettings;
import jalview.util.MessageManager;
import java.io.IOException;
}
public PDBfile(boolean addAlignmentAnnotations, boolean predictSecStr,
- boolean externalSecStr, String file, String protocol)
+ boolean externalSecStr, String dataObject, String protocol)
throws IOException
{
- super(false, file, protocol);
+ super(false, dataObject, protocol);
addSettings(addAlignmentAnnotations, predictSecStr, externalSecStr);
doParse();
}
break;
}
if (line.indexOf("ATOM") == 0
- || (line.indexOf("HETATM") == 0 && !terFlag))
+ || (StructureImportSettings.isProcessHETATMs()
+ && line.indexOf("HETATM") == 0 && !terFlag))
{
terFlag = false;
import static jalview.io.gff.GffConstants.CLINICAL_SIGNIFICANCE;
+import jalview.api.DBRefEntryI;
import jalview.datamodel.AlignedCodon;
import jalview.datamodel.AlignedCodonFrame;
+import jalview.datamodel.AlignedCodonFrame.SequenceToSequenceMapping;
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.io.gff.SequenceOntologyI;
import jalview.schemes.ResidueProperties;
import jalview.util.Comparison;
+import jalview.util.DBRefUtils;
import jalview.util.MapList;
import jalview.util.MappingUtils;
import jalview.util.StringUtils;
*/
public static int alignProteinAsDna(AlignmentI protein, AlignmentI dna)
{
+ if (protein.isNucleotide() || !dna.isNucleotide())
+ {
+ System.err.println("Wrong alignment type in alignProteinAsDna");
+ return 0;
+ }
List<SequenceI> unmappedProtein = new ArrayList<SequenceI>();
Map<AlignedCodon, Map<SequenceI, AlignedCodon>> alignedCodons = buildCodonColumnsMap(
protein, dna, unmappedProtein);
}
/**
+ * Realigns the given dna to match the alignment of the protein, using codon
+ * mappings to translate aligned peptide positions to codons.
+ *
+ * Always produces a padded CDS alignment.
+ *
+ * @param dna
+ * the alignment whose sequences are realigned by this method
+ * @param protein
+ * the protein alignment whose alignment we are 'copying'
+ * @return the number of sequences that were realigned
+ */
+ public static int alignCdsAsProtein(AlignmentI dna, AlignmentI protein)
+ {
+ if (protein.isNucleotide() || !dna.isNucleotide())
+ {
+ System.err.println("Wrong alignment type in alignProteinAsDna");
+ return 0;
+ }
+ // todo: implement this
+ List<AlignedCodonFrame> mappings = protein.getCodonFrames();
+ int alignedCount = 0;
+ int width = 0; // alignment width for padding CDS
+ for (SequenceI dnaSeq : dna.getSequences())
+ {
+ if (alignCdsSequenceAsProtein(dnaSeq, protein, mappings,
+ dna.getGapCharacter()))
+ {
+ alignedCount++;
+ }
+ width = Math.max(dnaSeq.getLength(), width);
+ }
+ int oldwidth, diff;
+ for (SequenceI dnaSeq : dna.getSequences())
+ {
+ oldwidth = dnaSeq.getLength();
+ diff = width - oldwidth;
+ if (diff > 0)
+ {
+ dnaSeq.insertCharAt(oldwidth, diff, dna.getGapCharacter());
+ }
+ }
+ return alignedCount;
+ }
+
+ /**
+ * Helper method to align (if possible) the dna sequence to match the
+ * alignment of a mapped protein sequence. This is currently limited to
+ * handling coding sequence only.
+ *
+ * @param cdsSeq
+ * @param protein
+ * @param mappings
+ * @param gapChar
+ * @return
+ */
+ static boolean alignCdsSequenceAsProtein(SequenceI cdsSeq,
+ AlignmentI protein, List<AlignedCodonFrame> mappings, char gapChar)
+ {
+ SequenceI cdsDss = cdsSeq.getDatasetSequence();
+ if (cdsDss == null)
+ {
+ System.err
+ .println("alignCdsSequenceAsProtein needs aligned sequence!");
+ return false;
+ }
+
+ List<AlignedCodonFrame> dnaMappings = MappingUtils
+ .findMappingsForSequence(cdsSeq, mappings);
+ for (AlignedCodonFrame mapping : dnaMappings)
+ {
+ SequenceI peptide = mapping.findAlignedSequence(cdsSeq, protein);
+ int peptideLength = peptide.getLength();
+ if (peptide != null)
+ {
+ Mapping map = mapping.getMappingBetween(cdsSeq, peptide);
+ if (map != null)
+ {
+ MapList mapList = map.getMap();
+ if (map.getTo() == peptide.getDatasetSequence())
+ {
+ mapList = mapList.getInverse();
+ }
+ int cdsLength = cdsDss.getLength();
+ int mappedFromLength = MappingUtils.getLength(mapList
+ .getFromRanges());
+ int mappedToLength = MappingUtils
+ .getLength(mapList.getToRanges());
+ boolean addStopCodon = (cdsLength == mappedFromLength * 3 + 3)
+ || (peptide.getDatasetSequence().getLength() == mappedFromLength - 1);
+ if (cdsLength != mappedToLength && !addStopCodon)
+ {
+ System.err
+ .println(String
+ .format("Can't align cds as protein (length mismatch %d/%d): %s",
+ cdsLength, mappedToLength,
+ cdsSeq.getName()));
+ }
+
+ /*
+ * pre-fill the aligned cds sequence with gaps
+ */
+ char[] alignedCds = new char[peptideLength * 3
+ + (addStopCodon ? 3 : 0)];
+ Arrays.fill(alignedCds, gapChar);
+
+ /*
+ * walk over the aligned peptide sequence and insert mapped
+ * codons for residues in the aligned cds sequence
+ */
+ char[] alignedPeptide = peptide.getSequence();
+ char[] nucleotides = cdsDss.getSequence();
+ int copiedBases = 0;
+ int cdsStart = cdsDss.getStart();
+ int proteinPos = peptide.getStart() - 1;
+ int cdsCol = 0;
+ for (char residue : alignedPeptide)
+ {
+ if (Comparison.isGap(residue))
+ {
+ cdsCol += 3;
+ }
+ else
+ {
+ proteinPos++;
+ int[] codon = mapList.locateInTo(proteinPos, proteinPos);
+ if (codon == null)
+ {
+ // e.g. incomplete start codon, X in peptide
+ cdsCol += 3;
+ }
+ else
+ {
+ for (int j = codon[0]; j <= codon[1]; j++)
+ {
+ char mappedBase = nucleotides[j - cdsStart];
+ alignedCds[cdsCol++] = mappedBase;
+ copiedBases++;
+ }
+ }
+ }
+ }
+
+ /*
+ * append stop codon if not mapped from protein,
+ * closing it up to the end of the mapped sequence
+ */
+ if (copiedBases == nucleotides.length - 3)
+ {
+ for (int i = alignedCds.length - 1; i >= 0; i--)
+ {
+ if (!Comparison.isGap(alignedCds[i]))
+ {
+ cdsCol = i + 1; // gap just after end of sequence
+ break;
+ }
+ }
+ for (int i = nucleotides.length - 3; i < nucleotides.length; i++)
+ {
+ alignedCds[cdsCol++] = nucleotides[i];
+ }
+ }
+ cdsSeq.setSequence(new String(alignedCds));
+ return true;
+ }
+ }
+ }
+ return false;
+ }
+
+ /**
* Builds a map whose key is an aligned codon position (3 alignment column
* numbers base 0), and whose value is a map from protein sequence to each
* protein's peptide residue for that codon. The map generates an ordering of
Collection<String> types, List<SequenceI> forSequences,
boolean anyType, boolean doShow)
{
- for (AlignmentAnnotation aa : al.getAlignmentAnnotation())
+ AlignmentAnnotation[] anns = al.getAlignmentAnnotation();
+ if (anns != null)
{
- if (anyType || types.contains(aa.label))
+ for (AlignmentAnnotation aa : anns)
{
- if ((aa.sequenceRef != null)
- && (forSequences == null || forSequences
- .contains(aa.sequenceRef)))
+ if (anyType || types.contains(aa.label))
{
- aa.visible = doShow;
+ if ((aa.sequenceRef != null)
+ && (forSequences == null || forSequences
+ .contains(aa.sequenceRef)))
+ {
+ aa.visible = doShow;
+ }
}
}
}
* added to the alignment dataset.
*
* @param dna
- * aligned dna sequences
- * @param mappings
- * from dna to protein
- * @param al
+ * aligned nucleotide (dna or cds) sequences
+ * @param dataset
+ * the alignment dataset the sequences belong to
+ * @param products
+ * (optional) to restrict results to CDS that map to specified
+ * protein products
* @return an alignment whose sequences are the cds-only parts of the dna
* sequences (or null if no mappings are found)
*/
public static AlignmentI makeCdsAlignment(SequenceI[] dna,
- List<AlignedCodonFrame> mappings, AlignmentI al)
+ AlignmentI dataset, SequenceI[] products)
{
+ if (dataset == null || dataset.getDataset() != null)
+ {
+ throw new IllegalArgumentException(
+ "IMPLEMENTATION ERROR: dataset.getDataset() must be null!");
+ }
+ List<SequenceI> foundSeqs = new ArrayList<SequenceI>();
List<SequenceI> cdsSeqs = new ArrayList<SequenceI>();
-
- for (SequenceI seq : dna)
+ List<AlignedCodonFrame> mappings = dataset.getCodonFrames();
+ HashSet<SequenceI> productSeqs = null;
+ if (products != null)
{
- AlignedCodonFrame cdsMappings = new AlignedCodonFrame();
+ productSeqs = new HashSet<SequenceI>();
+ for (SequenceI seq : products)
+ {
+ productSeqs.add(seq.getDatasetSequence() == null ? seq : seq
+ .getDatasetSequence());
+ }
+ }
+
+ /*
+ * Construct CDS sequences from mappings on the alignment dataset.
+ * The logic is:
+ * - find the protein product(s) mapped to from each dna sequence
+ * - if the mapping covers the whole dna sequence (give or take start/stop
+ * codon), take the dna as the CDS sequence
+ * - else search dataset mappings for a suitable dna sequence, i.e. one
+ * whose whole sequence is mapped to the protein
+ * - if no sequence found, construct one from the dna sequence and mapping
+ * (and add it to dataset so it is found if this is repeated)
+ */
+ for (SequenceI dnaSeq : dna)
+ {
+ SequenceI dnaDss = dnaSeq.getDatasetSequence() == null ? dnaSeq
+ : dnaSeq.getDatasetSequence();
+
List<AlignedCodonFrame> seqMappings = MappingUtils
- .findMappingsForSequence(seq, mappings);
- List<AlignedCodonFrame> alignmentMappings = al.getCodonFrames();
+ .findMappingsForSequence(dnaSeq, mappings);
for (AlignedCodonFrame mapping : seqMappings)
{
- for (Mapping aMapping : mapping.getMappingsFromSequence(seq))
+ List<Mapping> mappingsFromSequence = mapping
+ .getMappingsFromSequence(dnaSeq);
+
+ for (Mapping aMapping : mappingsFromSequence)
{
- SequenceI cdsSeq = makeCdsSequence(seq.getDatasetSequence(),
- aMapping);
+ MapList mapList = aMapping.getMap();
+ if (mapList.getFromRatio() == 1)
+ {
+ /*
+ * not a dna-to-protein mapping (likely dna-to-cds)
+ */
+ continue;
+ }
+
+ /*
+ * skip if mapping is not to one of the target set of proteins
+ */
+ SequenceI proteinProduct = aMapping.getTo();
+ if (productSeqs != null && !productSeqs.contains(proteinProduct))
+ {
+ continue;
+ }
+
+ /*
+ * try to locate the CDS from the dataset mappings;
+ * guard against duplicate results (for the case that protein has
+ * dbrefs to both dna and cds sequences)
+ */
+ SequenceI cdsSeq = findCdsForProtein(mappings, dnaSeq,
+ seqMappings, aMapping);
+ if (cdsSeq != null)
+ {
+ if (!foundSeqs.contains(cdsSeq))
+ {
+ foundSeqs.add(cdsSeq);
+ SequenceI derivedSequence = cdsSeq.deriveSequence();
+ cdsSeqs.add(derivedSequence);
+ if (!dataset.getSequences().contains(cdsSeq))
+ {
+ dataset.addSequence(cdsSeq);
+ }
+ }
+ continue;
+ }
+
+ /*
+ * didn't find mapped CDS sequence - construct it and add
+ * its dataset sequence to the dataset
+ */
+ cdsSeq = makeCdsSequence(dnaSeq.getDatasetSequence(), aMapping);
+ SequenceI cdsSeqDss = cdsSeq.createDatasetSequence();
cdsSeqs.add(cdsSeq);
-
+ if (!dataset.getSequences().contains(cdsSeqDss))
+ {
+ dataset.addSequence(cdsSeqDss);
+ }
+
/*
* add a mapping from CDS to the (unchanged) mapped to range
*/
List<int[]> cdsRange = Collections.singletonList(new int[] { 1,
cdsSeq.getLength() });
- MapList map = new MapList(cdsRange, aMapping.getMap()
- .getToRanges(), aMapping.getMap().getFromRatio(),
- aMapping.getMap().getToRatio());
- cdsMappings.addMap(cdsSeq, aMapping.getTo(), map);
+ MapList cdsToProteinMap = new MapList(cdsRange, mapList.getToRanges(),
+ mapList.getFromRatio(), mapList.getToRatio());
+ AlignedCodonFrame cdsToProteinMapping = new AlignedCodonFrame();
+ cdsToProteinMapping.addMap(cdsSeq, proteinProduct, cdsToProteinMap);
+
+ /*
+ * guard against duplicating the mapping if repeating this action
+ */
+ if (!mappings.contains(cdsToProteinMapping))
+ {
+ mappings.add(cdsToProteinMapping);
+ }
+
+ /*
+ * copy protein's dbrefs to CDS sequence
+ * this enables Get Cross-References from CDS alignment
+ */
+ DBRefEntry[] proteinRefs = DBRefUtils.selectDbRefs(false,
+ proteinProduct.getDBRefs());
+ if (proteinRefs != null)
+ {
+ for (DBRefEntry ref : proteinRefs)
+ {
+ DBRefEntry cdsToProteinRef = new DBRefEntry(ref);
+ cdsToProteinRef.setMap(new Mapping(proteinProduct,
+ cdsToProteinMap));
+ cdsSeqDss.addDBRef(cdsToProteinRef);
+ }
+ }
/*
* add another mapping from original 'from' range to CDS
*/
- map = new MapList(aMapping.getMap().getFromRanges(), cdsRange, 1,
+ AlignedCodonFrame dnaToCdsMapping = new AlignedCodonFrame();
+ MapList dnaToCdsMap = new MapList(mapList.getFromRanges(),
+ cdsRange, 1,
1);
- cdsMappings.addMap(seq.getDatasetSequence(), cdsSeq, map);
+ dnaToCdsMapping.addMap(dnaSeq.getDatasetSequence(), cdsSeq,
+ dnaToCdsMap);
+ if (!mappings.contains(dnaToCdsMapping))
+ {
+ mappings.add(dnaToCdsMapping);
+ }
- alignmentMappings.add(cdsMappings);
+ /*
+ * add DBRef with mapping from protein to CDS
+ * (this enables Get Cross-References from protein alignment)
+ * This is tricky because we can't have two DBRefs with the
+ * same source and accession, so need a different accession for
+ * the CDS from the dna sequence
+ */
+ DBRefEntryI dnaRef = dnaDss.getSourceDBRef();
+ if (dnaRef != null)
+ {
+ // assuming cds version same as dna ?!?
+ DBRefEntry proteinToCdsRef = new DBRefEntry(dnaRef.getSource(),
+ dnaRef.getVersion(), cdsSeq.getName());
+ proteinToCdsRef.setMap(new Mapping(cdsSeqDss, cdsToProteinMap
+ .getInverse()));
+ proteinProduct.addDBRef(proteinToCdsRef);
+ }
/*
* transfer any features on dna that overlap the CDS
*/
- transferFeatures(seq, cdsSeq, map, null, SequenceOntologyI.CDS);
+ transferFeatures(dnaSeq, cdsSeq, cdsToProteinMap, null,
+ SequenceOntologyI.CDS);
}
}
}
+ AlignmentI cds = new Alignment(cdsSeqs.toArray(new SequenceI[cdsSeqs
+ .size()]));
+ cds.setDataset(dataset);
+
+ return cds;
+ }
+
+ /**
+ * A helper method that finds a CDS sequence in the alignment dataset that is
+ * mapped to the given protein sequence, and either is, or has a mapping from,
+ * the given dna sequence.
+ *
+ * @param mappings
+ * set of all mappings on the dataset
+ * @param dnaSeq
+ * a dna (or cds) sequence we are searching from
+ * @param seqMappings
+ * the set of mappings involving dnaSeq
+ * @param aMapping
+ * an initial candidate from seqMappings
+ * @return
+ */
+ static SequenceI findCdsForProtein(List<AlignedCodonFrame> mappings,
+ SequenceI dnaSeq, List<AlignedCodonFrame> seqMappings,
+ Mapping aMapping)
+ {
+ /*
+ * TODO a better dna-cds-protein mapping data representation to allow easy
+ * navigation; until then this clunky looping around lists of mappings
+ */
+ SequenceI seqDss = dnaSeq.getDatasetSequence() == null ? dnaSeq
+ : dnaSeq.getDatasetSequence();
+ SequenceI proteinProduct = aMapping.getTo();
+
+ /*
+ * is this mapping from the whole dna sequence (i.e. CDS)?
+ * allowing for possible stop codon on dna but not peptide
+ */
+ int mappedFromLength = MappingUtils.getLength(aMapping.getMap()
+ .getFromRanges());
+ int dnaLength = seqDss.getLength();
+ if (mappedFromLength == dnaLength || mappedFromLength == dnaLength - 3)
+ {
+ return seqDss;
+ }
+
/*
- * add CDS seqs to shared dataset
+ * looks like we found the dna-to-protein mapping; search for the
+ * corresponding cds-to-protein mapping
*/
- Alignment dataset = al.getDataset();
- for (SequenceI seq : cdsSeqs)
+ List<AlignedCodonFrame> mappingsToPeptide = MappingUtils
+ .findMappingsForSequence(proteinProduct, mappings);
+ for (AlignedCodonFrame acf : mappingsToPeptide)
{
- if (!dataset.getSequences().contains(seq.getDatasetSequence()))
+ for (SequenceToSequenceMapping map : acf.getMappings())
{
- dataset.addSequence(seq.getDatasetSequence());
+ Mapping mapping = map.getMapping();
+ if (mapping != aMapping && mapping.getMap().getFromRatio() == 3
+ && proteinProduct == mapping.getTo()
+ && seqDss != map.getFromSeq())
+ {
+ mappedFromLength = MappingUtils.getLength(mapping.getMap()
+ .getFromRanges());
+ if (mappedFromLength == map.getFromSeq().getLength())
+ {
+ /*
+ * found a 3:1 mapping to the protein product which covers
+ * the whole dna sequence i.e. is from CDS; finally check it
+ * is from the dna start sequence
+ */
+ SequenceI cdsSeq = map.getFromSeq();
+ List<AlignedCodonFrame> dnaToCdsMaps = MappingUtils
+ .findMappingsForSequence(cdsSeq, seqMappings);
+ if (!dnaToCdsMaps.isEmpty())
+ {
+ return cdsSeq;
+ }
+ }
+ }
}
}
- AlignmentI cds = new Alignment(cdsSeqs.toArray(new SequenceI[cdsSeqs
- .size()]));
- cds.setDataset(dataset);
-
- return cds;
+ return null;
}
/**
*
* @param seq
* @param mapping
- * @return
+ * @return CDS sequence (as a dataset sequence)
*/
static SequenceI makeCdsSequence(SequenceI seq, Mapping mapping)
{
}
}
- SequenceI newSeq = new Sequence(seq.getName() + "|"
- + mapping.getTo().getName(), newSeqChars, 1, newPos);
- newSeq.createDatasetSequence();
+ /*
+ * assign 'from id' held in the mapping if set (e.g. EMBL protein_id),
+ * else generate a sequence name
+ */
+ String mapFromId = mapping.getMappedFromId();
+ String seqId = "CDS|" + (mapFromId != null ? mapFromId : seq.getName());
+ SequenceI newSeq = new Sequence(seqId, newSeqChars, 1, newPos);
+ // newSeq.setDescription(mapFromId);
+
return newSeq;
}
* sort to get sequence features in start position order
* - would be better to store in Sequence as a TreeSet or NCList?
*/
- Arrays.sort(peptide.getSequenceFeatures(),
- new Comparator<SequenceFeature>()
- {
- @Override
- public int compare(SequenceFeature o1, SequenceFeature o2)
+ if (peptide.getSequenceFeatures() != null)
+ {
+ Arrays.sort(peptide.getSequenceFeatures(),
+ new Comparator<SequenceFeature>()
{
- int c = Integer.compare(o1.getBegin(), o2.getBegin());
- return c == 0 ? Integer.compare(o1.getEnd(), o2.getEnd())
- : c;
- }
- });
+ @Override
+ public int compare(SequenceFeature o1, SequenceFeature o2)
+ {
+ int c = Integer.compare(o1.getBegin(), o2.getBegin());
+ return c == 0 ? Integer.compare(o1.getEnd(), o2.getEnd())
+ : c;
+ }
+ });
+ }
return count;
}
*
* @param seqs
* @param xrefs
+ * @param dataset
+ * the alignment dataset shared by the new copy
* @return
*/
public static AlignmentI makeCopyAlignment(SequenceI[] seqs,
- SequenceI[] xrefs)
+ SequenceI[] xrefs, AlignmentI dataset)
{
AlignmentI copy = new Alignment(new Alignment(seqs));
-
- /*
- * add mappings between sequences to the new alignment
- */
- AlignedCodonFrame mappings = new AlignedCodonFrame();
- copy.addCodonFrame(mappings);
- for (int i = 0; i < copy.getHeight(); i++)
- {
- SequenceI from = seqs[i];
- SequenceI to = copy.getSequenceAt(i);
- if (to.getDatasetSequence() != null)
- {
- to = to.getDatasetSequence();
- }
- int start = from.getStart();
- int end = from.getEnd();
- MapList map = new MapList(new int[] { start, end }, new int[] {
- start, end }, 1, 1);
- mappings.addMap(to, from, map);
- }
+ copy.setDataset(dataset);
SequenceIdMatcher matcher = new SequenceIdMatcher(seqs);
if (xrefs != null)
*/
public static int alignAs(AlignmentI unaligned, AlignmentI aligned)
{
+ /*
+ * easy case - aligning a copy of aligned sequences
+ */
+ if (alignAsSameSequences(unaligned, aligned))
+ {
+ return unaligned.getHeight();
+ }
+
+ /*
+ * fancy case - aligning via mappings between sequences
+ */
List<SequenceI> unmapped = new ArrayList<SequenceI>();
Map<Integer, Map<SequenceI, Character>> columnMap = buildMappedColumnsMap(
unaligned, aligned, unmapped);
int width = columnMap.size();
char gap = unaligned.getGapCharacter();
int realignedCount = 0;
+ // TODO: verify this loop scales sensibly for very wide/high alignments
for (SequenceI seq : unaligned.getSequences())
{
if (!unmapped.contains(seq))
{
char[] newSeq = new char[width];
- Arrays.fill(newSeq, gap);
+ Arrays.fill(newSeq, gap); // JBPComment - doubt this is faster than the
+ // Integer iteration below
int newCol = 0;
int lastCol = 0;
System.arraycopy(newSeq, 0, tmp, 0, lastCol + 1);
newSeq = tmp;
}
+ // TODO: optimise SequenceI to avoid char[]->String->char[]
seq.setSequence(String.valueOf(newSeq));
realignedCount++;
}
}
/**
+ * If unaligned and aligned sequences share the same dataset sequences, then
+ * simply copies the aligned sequences to the unaligned sequences and returns
+ * true; else returns false
+ *
+ * @param unaligned
+ * - sequences to be aligned based on aligned
+ * @param aligned
+ * - 'guide' alignment containing sequences derived from same dataset
+ * as unaligned
+ * @return
+ */
+ static boolean alignAsSameSequences(AlignmentI unaligned,
+ AlignmentI aligned)
+ {
+ if (aligned.getDataset() == null || unaligned.getDataset() == null)
+ {
+ return false; // should only pass alignments with datasets here
+ }
+
+ // map from dataset sequence to alignment sequence
+ Map<SequenceI, SequenceI> alignedDatasets = new HashMap<SequenceI, SequenceI>();
+ for (SequenceI seq : aligned.getSequences())
+ {
+ // JAL-2110: fail if two or more alignment sequences have a common dataset
+ // sequence.
+ alignedDatasets.put(seq.getDatasetSequence(), seq);
+ }
+
+ /*
+ * first pass - check whether all sequences to be aligned share a dataset
+ * sequence with an aligned sequence
+ */
+ for (SequenceI seq : unaligned.getSequences())
+ {
+ if (!alignedDatasets.containsKey(seq.getDatasetSequence()))
+ {
+ return false;
+ }
+ }
+
+ /*
+ * second pass - copy aligned sequences
+ */
+ for (SequenceI seq : unaligned.getSequences())
+ {
+ SequenceI alignedSequence = alignedDatasets.get(seq
+ .getDatasetSequence());
+ // JAL-2110: fail if two or more alignment sequences have common dataset
+ // sequence.
+ // TODO: getSequenceAsString() will be deprecated in the future
+ // TODO: need to leave to SequenceI implementor to update gaps
+ seq.setSequence(alignedSequence.getSequenceAsString());
+ }
+
+ return true;
+ }
+
+ /**
* Returns a map whose key is alignment column number (base 1), and whose
* values are a map of sequence characters in that column.
*
{
/*
* Map will hold, for each aligned column position, a map of
- * {unalignedSequence, sequenceCharacter} at that position.
+ * {unalignedSequence, characterPerSequence} at that position.
* TreeMap keeps the entries in ascending column order.
*/
Map<Integer, Map<SequenceI, Character>> map = new TreeMap<Integer, Map<SequenceI, Character>>();
/*
- * r any sequences that have no mapping so can't be realigned
+ * record any sequences that have no mapping so can't be realigned
*/
unmapped.addAll(unaligned.getSequences());
return false;
}
+ /*
+ * invert mapping if it is from unaligned to aligned sequence
+ */
+ if (seqMap.getTo() == fromSeq.getDatasetSequence())
+ {
+ seqMap = new Mapping(seq.getDatasetSequence(), seqMap.getMap()
+ .getInverse());
+ }
+
char[] fromChars = fromSeq.getSequence();
int toStart = seq.getStart();
char[] toChars = seq.getSequence();
* of the next character of the mapped-to sequence; stop when all
* the characters of the range have been counted
*/
- while (mappedCharPos <= range[1])
+ while (mappedCharPos <= range[1] && fromCol <= fromChars.length
+ && fromCol >= 0)
{
if (!Comparison.isGap(fromChars[fromCol - 1]))
{
qmax = qualityRange[1].floatValue();
}
- for (int i = 0; i < alWidth; i++)
+ for (int i = istart; i < alWidth; i++)
{
float value = 0;
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.DBRefEntry;
-import jalview.datamodel.DBRefSource;
import jalview.datamodel.Mapping;
import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.util.DBRefUtils;
import jalview.util.MapList;
-import jalview.ws.SequenceFetcher;
+import jalview.ws.SequenceFetcherFactory;
import jalview.ws.seqfetcher.ASequenceFetcher;
import java.util.ArrayList;
+import java.util.Iterator;
import java.util.List;
-import java.util.Vector;
/**
- * Functions for cross-referencing sequence databases. user must first specify
- * if cross-referencing from protein or dna (set dna==true)
+ * Functions for cross-referencing sequence databases.
*
* @author JimP
*
public class CrossRef
{
/*
- * A sub-class that ignores Parent attribute when comparing sequence
- * features. This avoids 'duplicate' CDS features that only
- * differ in their parent Transcript ids.
+ * the dataset of the alignment for which we are searching for
+ * cross-references; in some cases we may resolve xrefs by
+ * searching in the dataset
*/
- class MySequenceFeature extends SequenceFeature
- {
- private SequenceFeature feat;
+ private AlignmentI dataset;
- MySequenceFeature(SequenceFeature sf)
- {
- this.feat = sf;
- }
+ /*
+ * the sequences for which we are seeking cross-references
+ */
+ private SequenceI[] fromSeqs;
- @Override
- public boolean equals(Object o)
- {
- return feat.equals(o, true);
- }
- }
+ /**
+ * matcher built from dataset
+ */
+ SequenceIdMatcher matcher;
/**
- * Select just the DNA or protein references for a protein or dna sequence
- *
- * @param fromDna
- * if true, select references from DNA (i.e. Protein databases), else
- * DNA database references
- * @param refs
- * a set of references to select from
- * @return
+ * sequences found by cross-ref searches to fromSeqs
*/
- public static DBRefEntry[] findXDbRefs(boolean fromDna, DBRefEntry[] refs)
- {
- return DBRefUtils.selectRefs(refs, fromDna ? DBRefSource.PROTEINDBS
- : DBRefSource.DNACODINGDBS);
- // could attempt to find other cross
- // refs here - ie PDB xrefs
- // (not dna, not protein seq)
- }
+ List<SequenceI> rseqs;
/**
- * @param dna
- * true if seqs are DNA seqs
+ * Constructor
+ *
* @param seqs
- * @return a list of sequence database cross reference source types
+ * the sequences for which we are seeking cross-references
+ * @param ds
+ * the containing alignment dataset (may be searched to resolve
+ * cross-references)
*/
- public static String[] findSequenceXrefTypes(boolean dna, SequenceI[] seqs)
+ public CrossRef(SequenceI[] seqs, AlignmentI ds)
{
- return findSequenceXrefTypes(dna, seqs, null);
+ fromSeqs = seqs;
+ dataset = ds.getDataset() == null ? ds : ds.getDataset();
}
/**
- * Indirect references are references from other sequences from the dataset to
- * any of the direct DBRefEntrys on the given sequences.
+ * Returns a list of distinct database sources for which sequences have either
+ * <ul>
+ * <li>a (dna-to-protein or protein-to-dna) cross-reference</li>
+ * <li>an indirect cross-reference - a (dna-to-protein or protein-to-dna)
+ * reference from another sequence in the dataset which has a cross-reference
+ * to a direct DBRefEntry on the given sequence</li>
+ * </ul>
*
* @param dna
- * true if seqs are DNA seqs
- * @param seqs
- * @return a list of sequence database cross reference source types
+ * - when true, cross-references *from* dna returned. When false,
+ * cross-references *from* protein are returned
+ * @return
*/
- public static String[] findSequenceXrefTypes(boolean dna,
- SequenceI[] seqs, AlignmentI dataset)
+ public List<String> findXrefSourcesForSequences(boolean dna)
{
- String[] dbrefs = null;
- List<String> refs = new ArrayList<String>();
- for (SequenceI seq : seqs)
+ List<String> sources = new ArrayList<String>();
+ for (SequenceI seq : fromSeqs)
{
if (seq != null)
{
- SequenceI dss = seq;
- while (dss.getDatasetSequence() != null)
- {
- dss = dss.getDatasetSequence();
- }
- DBRefEntry[] rfs = findXDbRefs(dna, dss.getDBRefs());
- if (rfs != null)
- {
- for (DBRefEntry ref : rfs)
- {
- if (!refs.contains(ref.getSource()))
- {
- refs.add(ref.getSource());
- }
- }
- }
- if (dataset != null)
- {
- // search for references to this sequence's direct references.
- DBRefEntry[] lrfs = CrossRef.findXDbRefs(!dna, seq.getDBRefs());
- List<SequenceI> rseqs = new ArrayList<SequenceI>();
- CrossRef.searchDatasetXrefs(seq, !dna, lrfs, dataset, rseqs,
- null); // don't need to specify codon frame for mapping here
- for (SequenceI rs : rseqs)
- {
- DBRefEntry[] xrs = findXDbRefs(dna, rs.getDBRefs());
- if (xrs != null)
- {
- for (DBRefEntry ref : xrs)
- {
- if (!refs.contains(ref.getSource()))
- {
- refs.add(ref.getSource());
- }
- }
- }
- // looks like copy and paste - change rfs to xrs?
- // for (int r = 0; rfs != null && r < rfs.length; r++)
- // {
- // if (!refs.contains(rfs[r].getSource()))
- // {
- // refs.add(rfs[r].getSource());
- // }
- // }
- }
- }
+ findXrefSourcesForSequence(seq, dna, sources);
}
}
- if (refs.size() > 0)
- {
- dbrefs = new String[refs.size()];
- refs.toArray(dbrefs);
- }
- return dbrefs;
+ return sources;
}
- public static boolean hasCdnaMap(SequenceI[] seqs)
+ /**
+ * Returns a list of distinct database sources for which a sequence has either
+ * <ul>
+ * <li>a (dna-to-protein or protein-to-dna) cross-reference</li>
+ * <li>an indirect cross-reference - a (dna-to-protein or protein-to-dna)
+ * reference from another sequence in the dataset which has a cross-reference
+ * to a direct DBRefEntry on the given sequence</li>
+ * </ul>
+ *
+ * @param seq
+ * the sequence whose dbrefs we are searching against
+ * @param fromDna
+ * when true, context is DNA - so sources identifying protein
+ * products will be returned.
+ * @param sources
+ * a list of sources to add matches to
+ */
+ void findXrefSourcesForSequence(SequenceI seq, boolean fromDna,
+ List<String> sources)
{
- // TODO unused - remove?
- String[] reftypes = findSequenceXrefTypes(false, seqs);
- for (int s = 0; s < reftypes.length; s++)
+ /*
+ * first find seq's xrefs (dna-to-peptide or peptide-to-dna)
+ */
+ DBRefEntry[] rfs = DBRefUtils.selectDbRefs(!fromDna, seq.getDBRefs());
+ addXrefsToSources(rfs, sources);
+ if (dataset != null)
{
- if (reftypes.equals(DBRefSource.EMBLCDS))
+ /*
+ * find sequence's direct (dna-to-dna, peptide-to-peptide) xrefs
+ */
+ DBRefEntry[] lrfs = DBRefUtils.selectDbRefs(fromDna, seq.getDBRefs());
+ List<SequenceI> foundSeqs = new ArrayList<SequenceI>();
+
+ /*
+ * find sequences in the alignment which xref one of these DBRefs
+ * i.e. is xref-ed to a common sequence identifier
+ */
+ searchDatasetXrefs(fromDna, seq, lrfs, foundSeqs, null);
+
+ /*
+ * add those sequences' (dna-to-peptide or peptide-to-dna) dbref sources
+ */
+ for (SequenceI rs : foundSeqs)
{
- return true;
- // no map
+ DBRefEntry[] xrs = DBRefUtils
+ .selectDbRefs(!fromDna, rs.getDBRefs());
+ addXrefsToSources(xrs, sources);
}
}
- return false;
}
- public static SequenceI[] getCdnaMap(SequenceI[] seqs)
+ /**
+ * Helper method that adds the source identifiers of some cross-references to
+ * a (non-redundant) list of database sources
+ *
+ * @param xrefs
+ * @param sources
+ */
+ void addXrefsToSources(DBRefEntry[] xrefs, List<String> sources)
{
- // TODO unused - remove?
- Vector cseqs = new Vector();
- for (int s = 0; s < seqs.length; s++)
+ if (xrefs != null)
{
- DBRefEntry[] cdna = findXDbRefs(true, seqs[s].getDBRefs());
- for (int c = 0; c < cdna.length; c++)
+ for (DBRefEntry ref : xrefs)
{
- if (cdna[c].getSource().equals(DBRefSource.EMBLCDS))
+ /*
+ * avoid duplication e.g. ENSEMBL and Ensembl
+ */
+ String source = DBRefUtils.getCanonicalName(ref.getSource());
+ if (!sources.contains(source))
{
- System.err
- .println("TODO: unimplemented sequence retrieval for coding region sequence.");
- // TODO: retrieve CDS dataset sequences
- // need global dataset sequence retriever/resolver to reuse refs
- // and construct Mapping entry.
- // insert gaps in CDS according to peptide gaps.
- // add gapped sequence to cseqs
+ sources.add(source);
}
}
}
- if (cseqs.size() > 0)
- {
- SequenceI[] rsqs = new SequenceI[cseqs.size()];
- cseqs.copyInto(rsqs);
- return rsqs;
- }
- return null;
-
}
/**
+ * Attempts to find cross-references from the sequences provided in the
+ * constructor to the given source database. Cross-references may be found
+ * <ul>
+ * <li>in dbrefs on the sequence which hold a mapping to a sequence
+ * <ul>
+ * <li>provided with a fetched sequence (e.g. ENA translation), or</li>
+ * <li>populated previously after getting cross-references</li>
+ * </ul>
+ * <li>as other sequences in the alignment which share a dbref identifier with
+ * the sequence</li>
+ * <li>by fetching from the remote database</li>
+ * </ul>
+ * The cross-referenced sequences, and mappings to them, are added to the
+ * alignment dataset.
*
- * @param seqs
- * sequences whose xrefs are being retrieved
- * @param dna
- * true if sequences are nucleotide
* @param source
- * @param al
- * alignment to search for cross-referenced sequences (and possibly
- * add to)
- * @return products (as dataset sequences)
+ * @return cross-referenced sequences (as dataset sequences)
*/
- public static Alignment findXrefSequences(SequenceI[] seqs,
- final boolean dna, final String source, AlignmentI al)
+ public Alignment findXrefSequences(String source, boolean fromDna)
{
- AlignmentI dataset = al.getDataset() == null ? al : al.getDataset();
- List<SequenceI> rseqs = new ArrayList<SequenceI>();
+
+ rseqs = new ArrayList<SequenceI>();
AlignedCodonFrame cf = new AlignedCodonFrame();
- for (SequenceI seq : seqs)
+ matcher = new SequenceIdMatcher(
+ dataset.getSequences());
+
+ for (SequenceI seq : fromSeqs)
{
SequenceI dss = seq;
while (dss.getDatasetSequence() != null)
dss = dss.getDatasetSequence();
}
boolean found = false;
- DBRefEntry[] xrfs = CrossRef.findXDbRefs(dna, dss.getDBRefs());
+ DBRefEntry[] xrfs = DBRefUtils
+ .selectDbRefs(!fromDna, dss.getDBRefs());
if ((xrfs == null || xrfs.length == 0) && dataset != null)
{
- System.out.println("Attempting to find ds Xrefs refs.");
- // FIXME should be dss not seq here?
- DBRefEntry[] lrfs = CrossRef.findXDbRefs(!dna, seq.getDBRefs());
- // less ambiguous would be a 'find primary dbRefEntry' method.
- // filter for desired source xref here
- found = CrossRef.searchDatasetXrefs(dss, !dna, lrfs, dataset,
- rseqs, cf);
+ /*
+ * found no suitable dbrefs on sequence - look for sequences in the
+ * alignment which share a dbref with this one
+ */
+ DBRefEntry[] lrfs = DBRefUtils.selectDbRefs(fromDna,
+ seq.getDBRefs());
+
+ /*
+ * find sequences (except this one!), of complementary type,
+ * which have a dbref to an accession id for this sequence,
+ * and add them to the results
+ */
+ found = searchDatasetXrefs(fromDna, dss, lrfs, rseqs, cf);
}
- for (int r = 0; xrfs != null && r < xrfs.length; r++)
+ if (xrfs == null && !found)
{
- DBRefEntry xref = xrfs[r];
- if (source != null && !source.equals(xref.getSource()))
- {
- continue;
- }
+ /*
+ * no dbref to source on this sequence or matched
+ * complementary sequence in the dataset
+ */
+ continue;
+ }
+ List<DBRefEntry> sourceRefs = DBRefUtils.searchRefsForSource(xrfs,
+ source);
+ Iterator<DBRefEntry> refIterator = sourceRefs.iterator();
+ while (refIterator.hasNext())
+ {
+ DBRefEntry xref = refIterator.next();
+ found = false;
if (xref.hasMap())
{
- if (xref.getMap().getTo() != null)
+ SequenceI mappedTo = xref.getMap().getTo();
+ if (mappedTo != null)
{
- SequenceI rsq = new Sequence(xref.getMap().getTo());
+ /*
+ * dbref contains the sequence it maps to; add it to the
+ * results unless we have done so already (could happen if
+ * fetching xrefs for sequences which have xrefs in common)
+ * for example: UNIPROT {P0CE19, P0CE20} -> EMBL {J03321, X06707}
+ */
+ found = true;
+ /*
+ * problem: matcher.findIdMatch() is lenient - returns a sequence
+ * with a dbref to the search arg e.g. ENST for ENSP - wrong
+ * but findInDataset() matches ENSP when looking for Uniprot...
+ */
+ SequenceI matchInDataset = findInDataset(xref);
+ /*matcher.findIdMatch(mappedTo);*/
+ if (matchInDataset != null)
+ {
+ if (!rseqs.contains(matchInDataset))
+ {
+ rseqs.add(matchInDataset);
+ }
+ refIterator.remove();
+ continue;
+ }
+ SequenceI rsq = new Sequence(mappedTo);
rseqs.add(rsq);
- if (xref.getMap().getMap().getFromRatio() != xref
- .getMap().getMap().getToRatio())
+ if (xref.getMap().getMap().getFromRatio() != xref.getMap()
+ .getMap().getToRatio())
{
// get sense of map correct for adding to product alignment.
- if (dna)
+ if (fromDna)
{
// map is from dna seq to a protein product
- cf.addMap(dss, rsq, xref.getMap().getMap());
+ cf.addMap(dss, rsq, xref.getMap().getMap(), xref.getMap()
+ .getMappedFromId());
}
else
{
// map should be from protein seq to its coding dna
- cf.addMap(rsq, dss, xref.getMap().getMap().getInverse());
+ cf.addMap(rsq, dss, xref.getMap().getMap().getInverse(),
+ xref.getMap().getMappedFromId());
}
}
- found = true;
}
}
+
if (!found)
{
- // do a bit more work - search for sequences with references matching
- // xrefs on this sequence.
- if (dataset != null)
+ SequenceI matchedSeq = matcher.findIdMatch(xref.getSource() + "|"
+ + xref.getAccessionId());
+ if (matchedSeq != null)
{
- found |= searchDataset(dss, xref, dataset, rseqs, cf, false,
- !dna);
- if (found)
+ if (constructMapping(seq, matchedSeq, xref, cf, fromDna))
{
- xrfs[r] = null; // we've recovered seqs for this one.
+ found = true;
}
}
}
+
+ if (!found)
+ {
+ // do a bit more work - search for sequences with references matching
+ // xrefs on this sequence.
+ found = searchDataset(fromDna, dss, xref, rseqs, cf, false);
+ }
+ if (found)
+ {
+ refIterator.remove();
+ }
+ }
+
+ /*
+ * fetch from source database any dbrefs we haven't resolved up to here
+ */
+ if (!sourceRefs.isEmpty())
+ {
+ retrieveCrossRef(sourceRefs, seq, xrfs, fromDna, cf);
+ }
+ }
+
+ Alignment ral = null;
+ if (rseqs.size() > 0)
+ {
+ ral = new Alignment(rseqs.toArray(new SequenceI[rseqs.size()]));
+ if (!cf.isEmpty())
+ {
+ dataset.addCodonFrame(cf);
}
- if (!found)
+ }
+ return ral;
+ }
+
+ private void retrieveCrossRef(List<DBRefEntry> sourceRefs, SequenceI seq,
+ DBRefEntry[] xrfs, boolean fromDna, AlignedCodonFrame cf)
+ {
+ ASequenceFetcher sftch = SequenceFetcherFactory.getSequenceFetcher();
+ SequenceI[] retrieved = null;
+ SequenceI dss = seq.getDatasetSequence() == null ? seq : seq
+ .getDatasetSequence();
+ try
+ {
+ retrieved = sftch.getSequences(sourceRefs, !fromDna);
+ } catch (Exception e)
+ {
+ System.err
+ .println("Problem whilst retrieving cross references for Sequence : "
+ + seq.getName());
+ e.printStackTrace();
+ }
+
+ if (retrieved != null)
+ {
+ updateDbrefMappings(seq, xrfs, retrieved, cf, fromDna);
+ for (SequenceI retrievedSequence : retrieved)
{
- if (xrfs != null && xrfs.length > 0)
+ // dataset gets contaminated ccwith non-ds sequences. why ??!
+ // try: Ensembl -> Nuc->Ensembl, Nuc->Uniprot-->Protein->EMBL->
+ SequenceI retrievedDss = retrievedSequence.getDatasetSequence() == null ? retrievedSequence
+ : retrievedSequence.getDatasetSequence();
+ DBRefEntry[] dbr = retrievedSequence.getDBRefs();
+ if (dbr != null)
{
- // Try and get the sequence reference...
- /*
- * Ideal world - we ask for a sequence fetcher implementation here if
- * (jalview.io.RunTimeEnvironment.getSequenceFetcher()) (
- */
- ASequenceFetcher sftch = new SequenceFetcher();
- SequenceI[] retrieved = null;
- int l = xrfs.length;
- for (int r = 0; r < xrfs.length; r++)
- {
- // filter out any irrelevant or irretrievable references
- if (xrfs[r] == null
- || ((source != null && !source.equals(xrfs[r]
- .getSource())) || !sftch.isFetchable(xrfs[r]
- .getSource())))
- {
- l--;
- xrfs[r] = null;
- }
- }
- if (l > 0)
+ for (DBRefEntry dbref : dbr)
{
- // System.out
- // .println("Attempting to retrieve cross referenced sequences.");
- DBRefEntry[] t = new DBRefEntry[l];
- l = 0;
- for (int r = 0; r < xrfs.length; r++)
+ // find any entry where we should put in the sequence being
+ // cross-referenced into the map
+ Mapping map = dbref.getMap();
+ if (map != null)
{
- if (xrfs[r] != null)
+ if (map.getTo() != null && map.getMap() != null)
{
- t[l++] = xrfs[r];
- }
- }
- xrfs = t;
- try
- {
- retrieved = sftch.getSequences(xrfs, !dna);
- // problem here is we don't know which of xrfs resulted in which
- // retrieved element
- } catch (Exception e)
- {
- System.err
- .println("Problem whilst retrieving cross references for Sequence : "
- + seq.getName());
- e.printStackTrace();
- }
-
- if (retrieved != null)
- {
- updateDbrefMappings(dna, seq, xrfs, retrieved, cf);
-
- SequenceIdMatcher matcher = new SequenceIdMatcher(
- dataset.getSequences());
- List<SequenceFeature> copiedFeatures = new ArrayList<SequenceFeature>();
- CrossRef me = new CrossRef();
- for (int rs = 0; rs < retrieved.length; rs++)
- {
- // TODO: examine each sequence for 'redundancy'
- DBRefEntry[] dbr = retrieved[rs].getDBRefs();
- if (dbr != null && dbr.length > 0)
+ // TODO findInDataset requires exact sequence match but
+ // 'congruent' test is only for the mapped part
+ // maybe not a problem in practice since only ENA provide a
+ // mapping and it is to the full protein translation of CDS
+ SequenceI matched = findInDataset(dbref);
+ // matcher.findIdMatch(map.getTo());
+ if (matched != null)
{
- for (int di = 0; di < dbr.length; di++)
+ /*
+ * already got an xref to this sequence; update this
+ * map to point to the same sequence, and add
+ * any new dbrefs to it
+ */
+ DBRefEntry[] toRefs = map.getTo().getDBRefs();
+ if (toRefs != null)
{
- // find any entry where we should put in the sequence being
- // cross-referenced into the map
- Mapping map = dbr[di].getMap();
- if (map != null)
+ for (DBRefEntry ref : toRefs)
{
- if (map.getTo() != null && map.getMap() != null)
+ matched.addDBRef(ref); // add or update mapping
+ }
+ }
+ map.setTo(matched);
+ }
+ else
+ {
+ matcher.add(map.getTo());
+ }
+ try
+ {
+ // compare ms with dss and replace with dss in mapping
+ // if map is congruent
+ SequenceI ms = map.getTo();
+ int sf = map.getMap().getToLowest();
+ int st = map.getMap().getToHighest();
+ SequenceI mappedrg = ms.getSubSequence(sf, st);
+ // SequenceI loc = dss.getSubSequence(sf, st);
+ if (mappedrg.getLength() > 0
+ && ms.getSequenceAsString().equals(
+ dss.getSequenceAsString()))
+ // && mappedrg.getSequenceAsString().equals(
+ // loc.getSequenceAsString()))
+ {
+ String msg = "Mapping updated from " + ms.getName()
+ + " to retrieved crossreference "
+ + dss.getName();
+ System.out.println(msg);
+ map.setTo(dss);
+
+ /*
+ * give the reverse reference the inverse mapping
+ * (if it doesn't have one already)
+ */
+ setReverseMapping(dss, dbref, cf);
+
+ /*
+ * copy sequence features as well, avoiding
+ * duplication (e.g. same variation from two
+ * transcripts)
+ */
+ SequenceFeature[] sfs = ms.getSequenceFeatures();
+ if (sfs != null)
+ {
+ for (SequenceFeature feat : sfs)
{
- SequenceI matched = matcher
- .findIdMatch(map.getTo());
- if (matched != null)
- {
- /*
- * already got an xref to this sequence; update this
- * map to point to the same sequence, and add
- * any new dbrefs to it
- */
- for (DBRefEntry ref : map.getTo().getDBRefs())
- {
- matched.addDBRef(ref); // add or update mapping
- }
- map.setTo(matched);
- }
- else
+ /*
+ * make a flyweight feature object which ignores Parent
+ * attribute in equality test; this avoids creating many
+ * otherwise duplicate exon features on genomic sequence
+ */
+ SequenceFeature newFeature = new SequenceFeature(
+ feat)
{
- matcher.add(map.getTo());
- }
- try
- {
- // compare ms with dss and replace with dss in mapping
- // if map is congruent
- SequenceI ms = map.getTo();
- int sf = map.getMap().getToLowest();
- int st = map.getMap().getToHighest();
- SequenceI mappedrg = ms.getSubSequence(sf, st);
- // SequenceI loc = dss.getSubSequence(sf, st);
- if (mappedrg.getLength() > 0
- && ms.getSequenceAsString().equals(
- dss.getSequenceAsString()))
- // && mappedrg.getSequenceAsString().equals(
- // loc.getSequenceAsString()))
- {
- String msg = "Mapping updated from "
- + ms.getName()
- + " to retrieved crossreference "
- + dss.getName();
- System.out.println(msg);
- // method to update all refs of existing To on
- // retrieved sequence with dss and merge any props
- // on To onto dss.
- map.setTo(dss);
- /*
- * copy sequence features as well, avoiding
- * duplication (e.g. same variation from 2
- * transcripts)
- */
- SequenceFeature[] sfs = ms
- .getSequenceFeatures();
- if (sfs != null)
- {
- for (SequenceFeature feat : sfs)
- {
- /*
- * we override SequenceFeature.equals here (but
- * not elsewhere) to ignore Parent attribute
- * TODO not quite working yet!
- */
- if (!copiedFeatures
- .contains(me.new MySequenceFeature(
- feat)))
- {
- dss.addSequenceFeature(feat);
- copiedFeatures.add(feat);
- }
- }
- }
- cf.addMap(retrieved[rs].getDatasetSequence(),
- dss, map.getMap());
- }
- else
+ @Override
+ public boolean equals(Object o)
{
- cf.addMap(retrieved[rs].getDatasetSequence(),
- map.getTo(), map.getMap());
+ return super.equals(o, true);
}
- } catch (Exception e)
- {
- System.err
- .println("Exception when consolidating Mapped sequence set...");
- e.printStackTrace(System.err);
- }
+ };
+ dss.addSequenceFeature(newFeature);
}
}
}
+ cf.addMap(retrievedDss, map.getTo(), map.getMap());
+ } catch (Exception e)
+ {
+ System.err
+ .println("Exception when consolidating Mapped sequence set...");
+ e.printStackTrace(System.err);
}
- retrieved[rs].updatePDBIds();
- rseqs.add(retrieved[rs]);
}
}
}
}
+ retrievedSequence.updatePDBIds();
+ rseqs.add(retrievedDss);
+ dataset.addSequence(retrievedDss);
+ matcher.add(retrievedDss);
+ }
+ }
+ }
+ /**
+ * Sets the inverse sequence mapping in the corresponding dbref of the mapped
+ * to sequence (if any). This is used after fetching a cross-referenced
+ * sequence, if the fetched sequence has a mapping to the original sequence,
+ * to set the mapping in the original sequence's dbref.
+ *
+ * @param mapFrom
+ * the sequence mapped from
+ * @param dbref
+ * @param mappings
+ */
+ void setReverseMapping(SequenceI mapFrom, DBRefEntry dbref,
+ AlignedCodonFrame mappings)
+ {
+ SequenceI mapTo = dbref.getMap().getTo();
+ if (mapTo == null)
+ {
+ return;
+ }
+ DBRefEntry[] dbrefs = mapTo.getDBRefs();
+ if (dbrefs == null)
+ {
+ return;
+ }
+ for (DBRefEntry toRef : dbrefs)
+ {
+ if (toRef.hasMap() && mapFrom == toRef.getMap().getTo())
+ {
+ /*
+ * found the reverse dbref; update its mapping if null
+ */
+ if (toRef.getMap().getMap() == null)
+ {
+ MapList inverse = dbref.getMap().getMap().getInverse();
+ toRef.getMap().setMap(inverse);
+ mappings.addMap(mapTo, mapFrom, inverse);
+ }
}
}
+ }
- Alignment ral = null;
- if (rseqs.size() > 0)
+ /**
+ * Returns the first identical sequence in the dataset if any, else null
+ *
+ * @param xref
+ * @return
+ */
+ SequenceI findInDataset(DBRefEntry xref)
+ {
+ if (xref == null || !xref.hasMap() || xref.getMap().getTo() == null)
{
- ral = new Alignment(rseqs.toArray(new SequenceI[rseqs.size()]));
- if (cf != null && !cf.isEmpty())
+ return null;
+ }
+ SequenceI mapsTo = xref.getMap().getTo();
+ String name = xref.getAccessionId();
+ String name2 = xref.getSource() + "|" + name;
+ SequenceI dss = mapsTo.getDatasetSequence() == null ? mapsTo : mapsTo
+ .getDatasetSequence();
+ for (SequenceI seq : dataset.getSequences())
+ {
+ /*
+ * clumsy alternative to using SequenceIdMatcher which currently
+ * returns sequences with a dbref to the matched accession id
+ * which we don't want
+ */
+ if (name.equals(seq.getName()) || seq.getName().startsWith(name2))
{
- ral.addCodonFrame(cf);
+ if (sameSequence(seq, dss))
+ {
+ return seq;
+ }
}
}
- return ral;
+ return null;
+ }
+
+ /**
+ * Answers true if seq1 and seq2 contain exactly the same characters (ignoring
+ * case), else false. This method compares the lengths, then each character in
+ * turn, in order to 'fail fast'. For case-sensitive comparison, it would be
+ * possible to use Arrays.equals(seq1.getSequence(), seq2.getSequence()).
+ *
+ * @param seq1
+ * @param seq2
+ * @return
+ */
+ // TODO move to Sequence / SequenceI
+ static boolean sameSequence(SequenceI seq1, SequenceI seq2)
+ {
+ if (seq1 == seq2)
+ {
+ return true;
+ }
+ if (seq1 == null || seq2 == null)
+ {
+ return false;
+ }
+ char[] c1 = seq1.getSequence();
+ char[] c2 = seq2.getSequence();
+ if (c1.length != c2.length)
+ {
+ return false;
+ }
+ for (int i = 0; i < c1.length; i++)
+ {
+ int diff = c1[i] - c2[i];
+ /*
+ * same char or differ in case only ('a'-'A' == 32)
+ */
+ if (diff != 0 && diff != 32 && diff != -32)
+ {
+ return false;
+ }
+ }
+ return true;
}
/**
* retrieved sequence if found, and adds any new mappings to the
* AlignedCodonFrame
*
- * @param dna
* @param mapFrom
* @param xrefs
* @param retrieved
* @param acf
*/
- static void updateDbrefMappings(boolean dna, SequenceI mapFrom,
- DBRefEntry[] xrefs, SequenceI[] retrieved, AlignedCodonFrame acf)
+ void updateDbrefMappings(SequenceI mapFrom, DBRefEntry[] xrefs,
+ SequenceI[] retrieved, AlignedCodonFrame acf, boolean fromDna)
{
- SequenceIdMatcher matcher = new SequenceIdMatcher(retrieved);
+ SequenceIdMatcher idMatcher = new SequenceIdMatcher(retrieved);
for (DBRefEntry xref : xrefs)
{
if (!xref.hasMap())
{
String targetSeqName = xref.getSource() + "|"
+ xref.getAccessionId();
- SequenceI[] matches = matcher.findAllIdMatches(targetSeqName);
+ SequenceI[] matches = idMatcher.findAllIdMatches(targetSeqName);
if (matches == null)
{
return;
}
for (SequenceI seq : matches)
{
- MapList mapping = null;
- if (dna)
- {
- mapping = AlignmentUtils.mapCdnaToProtein(seq, mapFrom);
- }
- else
- {
- mapping = AlignmentUtils.mapCdnaToProtein(mapFrom, seq);
- if (mapping != null)
- {
- mapping = mapping.getInverse();
- }
- }
- if (mapping != null)
- {
- xref.setMap(new Mapping(seq, mapping));
- if (dna)
- {
- AlignmentUtils.computeProteinFeatures(mapFrom, seq, mapping);
- }
- if (dna)
- {
- acf.addMap(mapFrom, seq, mapping);
- }
- else
- {
- acf.addMap(seq, mapFrom, mapping.getInverse());
- }
- continue;
- }
+ constructMapping(mapFrom, seq, xref, acf, fromDna);
+ }
+ }
+ }
+ }
+
+ /**
+ * Tries to make a mapping between sequences. If successful, adds the mapping
+ * to the dbref and the mappings collection and answers true, otherwise
+ * answers false. The following methods of making are mapping are tried in
+ * turn:
+ * <ul>
+ * <li>if 'mapTo' holds a mapping to 'mapFrom', take the inverse; this is, for
+ * example, the case after fetching EMBL cross-references for a Uniprot
+ * sequence</li>
+ * <li>else check if the dna translates exactly to the protein (give or take
+ * start and stop codons></li>
+ * <li>else try to map based on CDS features on the dna sequence</li>
+ * </ul>
+ *
+ * @param mapFrom
+ * @param mapTo
+ * @param xref
+ * @param mappings
+ * @return
+ */
+ boolean constructMapping(SequenceI mapFrom, SequenceI mapTo,
+ DBRefEntry xref, AlignedCodonFrame mappings, boolean fromDna)
+ {
+ MapList mapping = null;
+
+ /*
+ * look for a reverse mapping, if found make its inverse
+ */
+ if (mapTo.getDBRefs() != null)
+ {
+ for (DBRefEntry dbref : mapTo.getDBRefs())
+ {
+ String name = dbref.getSource() + "|" + dbref.getAccessionId();
+ if (dbref.hasMap() && mapFrom.getName().startsWith(name))
+ {
+ /*
+ * looks like we've found a map from 'mapTo' to 'mapFrom'
+ * - invert it to make the mapping the other way
+ */
+ MapList reverse = dbref.getMap().getMap().getInverse();
+ xref.setMap(new Mapping(mapTo, reverse));
+ mappings.addMap(mapFrom, mapTo, reverse);
+ return true;
}
}
}
+
+ if (fromDna)
+ {
+ mapping = AlignmentUtils.mapCdnaToProtein(mapTo, mapFrom);
+ }
+ else
+ {
+ mapping = AlignmentUtils.mapCdnaToProtein(mapFrom, mapTo);
+ if (mapping != null)
+ {
+ mapping = mapping.getInverse();
+ }
+ }
+ if (mapping == null)
+ {
+ return false;
+ }
+ xref.setMap(new Mapping(mapTo, mapping));
+
+ /*
+ * and add a reverse DbRef with the inverse mapping
+ */
+ if (mapFrom.getDatasetSequence() != null
+ && mapFrom.getDatasetSequence().getSourceDBRef() != null)
+ {
+ DBRefEntry dbref = new DBRefEntry(mapFrom.getDatasetSequence()
+ .getSourceDBRef());
+ dbref.setMap(new Mapping(mapFrom.getDatasetSequence(), mapping
+ .getInverse()));
+ mapTo.addDBRef(dbref);
+ }
+
+ if (fromDna)
+ {
+ AlignmentUtils.computeProteinFeatures(mapFrom, mapTo, mapping);
+ mappings.addMap(mapFrom, mapTo, mapping);
+ }
+ else
+ {
+ mappings.addMap(mapTo, mapFrom, mapping.getInverse());
+ }
+
+ return true;
}
/**
* dataset (that is not equal to sequenceI) Identifies matching DBRefEntry
* based on source and accession string only - Map and Version are nulled.
*
+ * @param fromDna
+ * - true if context was searching from Dna sequences, false if
+ * context was searching from Protein sequences
* @param sequenceI
* @param lrfs
- * @param dataset
- * @param rseqs
+ * @param foundSeqs
* @return true if matches were found.
*/
- private static boolean searchDatasetXrefs(SequenceI sequenceI,
- boolean dna, DBRefEntry[] lrfs, AlignmentI dataset,
- List<SequenceI> rseqs, AlignedCodonFrame cf)
+ private boolean searchDatasetXrefs(boolean fromDna, SequenceI sequenceI,
+ DBRefEntry[] lrfs, List<SequenceI> foundSeqs, AlignedCodonFrame cf)
{
boolean found = false;
if (lrfs == null)
// add in wildcards
xref.setVersion(null);
xref.setMap(null);
- found = searchDataset(sequenceI, xref, dataset, rseqs, cf, false, dna);
+ found |= searchDataset(fromDna, sequenceI, xref, foundSeqs, cf, false);
}
return found;
}
/**
- * search a given sequence dataset for references matching cross-references to
- * the given sequence
- *
- * @param sequenceI
- * @param xrf
- * @param dataset
- * @param rseqs
- * set of unique sequences
- * @param cf
- * @return true if one or more unique sequences were found and added
- */
- public static boolean searchDataset(SequenceI sequenceI, DBRefEntry xrf,
- AlignmentI dataset, List<SequenceI> rseqs, AlignedCodonFrame cf)
- {
- return searchDataset(sequenceI, xrf, dataset, rseqs, cf, true, false);
- }
-
- /**
- * TODO: generalise to different protein classifications Search dataset for
- * DBRefEntrys matching the given one (xrf) and add the associated sequence to
- * rseq.
+ * Searches dataset for DBRefEntrys matching the given one (xrf) and adds the
+ * associated sequence to rseqs
*
- * @param sequenceI
+ * @param fromDna
+ * true if context was searching for refs *from* dna sequence, false
+ * if context was searching for refs *from* protein sequence
+ * @param fromSeq
+ * a sequence to ignore (start point of search)
* @param xrf
- * @param dataset
- * @param rseqs
+ * a cross-reference to try to match
+ * @param foundSeqs
+ * result list to add to
+ * @param mappings
+ * a set of sequence mappings to add to
* @param direct
- * - search all references or only subset
- * @param dna
- * search dna or protein xrefs (if direct=false)
+ * - indicates the type of relationship between returned sequences,
+ * xrf, and sequenceI that is required.
+ * <ul>
+ * <li>direct implies xrf is a primary reference for sequenceI AND
+ * the sequences to be located (eg a uniprot ID for a protein
+ * sequence, and a uniprot ref on a transcript sequence).</li>
+ * <li>indirect means xrf is a cross reference with respect to
+ * sequenceI or all the returned sequences (eg a genomic reference
+ * associated with a locus and one or more transcripts)</li>
+ * </ul>
* @return true if relationship found and sequence added.
*/
- public static boolean searchDataset(SequenceI sequenceI, DBRefEntry xrf,
- AlignmentI dataset, List<SequenceI> rseqs, AlignedCodonFrame cf,
- boolean direct, boolean dna)
+ boolean searchDataset(boolean fromDna, SequenceI fromSeq,
+ DBRefEntry xrf, List<SequenceI> foundSeqs, AlignedCodonFrame mappings,
+ boolean direct)
{
boolean found = false;
- SequenceI[] typer = new SequenceI[1];
if (dataset == null)
{
return false;
if (nxt.getDatasetSequence() != null)
{
System.err
- .println("Implementation warning: getProducts passed a dataset alignment without dataset sequences in it!");
+ .println("Implementation warning: CrossRef initialised with a dataset alignment with non-dataset sequences in it! ("
+ + nxt.getDisplayId(true)
+ + " has ds reference "
+ + nxt.getDatasetSequence().getDisplayId(true)
+ + ")");
+ }
+ if (nxt == fromSeq || nxt == fromSeq.getDatasetSequence())
+ {
+ continue;
}
- if (nxt != sequenceI && nxt != sequenceI.getDatasetSequence())
+ /*
+ * only look at same molecule type if 'direct', or
+ * complementary type if !direct
+ */
{
- // check if this is the correct sequence type
+ boolean isDna = !nxt.isProtein();
+ if (direct ? (isDna != fromDna) : (isDna == fromDna))
{
- typer[0] = nxt;
- boolean isDna = jalview.util.Comparison.isNucleotide(typer);
- if ((direct && isDna == dna) || (!direct && isDna != dna))
- {
- // skip this sequence because it is same molecule type
- continue;
- }
+ // skip this sequence because it is wrong molecule type
+ continue;
}
+ }
- // look for direct or indirect references in common
- DBRefEntry[] poss = nxt.getDBRefs(), cands = null;
- if (direct)
- {
- cands = jalview.util.DBRefUtils.searchRefs(poss, xrf);
- }
- else
- {
- poss = CrossRef.findXDbRefs(dna, poss); //
- cands = jalview.util.DBRefUtils.searchRefs(poss, xrf);
- }
- if (cands != null)
+ // look for direct or indirect references in common
+ DBRefEntry[] poss = nxt.getDBRefs();
+ List<DBRefEntry> cands = null;
+
+ // todo: indirect specifies we select either direct references to nxt
+ // that match xrf which is indirect to sequenceI, or indirect
+ // references to nxt that match xrf which is direct to sequenceI
+ cands = DBRefUtils.searchRefs(poss, xrf);
+ // else
+ // {
+ // poss = DBRefUtils.selectDbRefs(nxt.isProtein()!fromDna, poss);
+ // cands = DBRefUtils.searchRefs(poss, xrf);
+ // }
+ if (!cands.isEmpty())
+ {
+ if (!foundSeqs.contains(nxt))
{
- if (!rseqs.contains(nxt))
+ found = true;
+ foundSeqs.add(nxt);
+ if (mappings != null && !direct)
{
- rseqs.add(nxt);
- boolean foundmap = cf != null;
- // don't search if we aren't given a codon map object
- for (int r = 0; foundmap && r < cands.length; r++)
+ /*
+ * if the matched sequence has mapped dbrefs to
+ * protein product / cdna, add equivalent mappings to
+ * our source sequence
+ */
+ for (DBRefEntry candidate : cands)
{
- if (cands[r].hasMap())
+ Mapping mapping = candidate.getMap();
+ if (mapping != null)
{
- if (cands[r].getMap().getTo() != null
- && cands[r].getMap().getMap().getFromRatio() != cands[r]
- .getMap().getMap().getToRatio())
+ MapList map = mapping.getMap();
+ if (mapping.getTo() != null
+ && map.getFromRatio() != map.getToRatio())
{
- foundmap = true;
- // get sense of map correct for adding to product
- // alignment.
- if (dna)
+ /*
+ * add a mapping, as from dna to peptide sequence
+ */
+ if (map.getFromRatio() == 3)
{
- // map is from dna seq to a protein product
- cf.addMap(sequenceI, nxt, cands[r].getMap()
- .getMap());
+ mappings.addMap(nxt, fromSeq, map);
}
else
{
- // map should be from protein seq to its coding dna
- cf.addMap(nxt, sequenceI, cands[r].getMap()
- .getMap().getInverse());
+ mappings.addMap(nxt, fromSeq, map.getInverse());
}
}
}
}
- // TODO: add mapping between sequences if necessary
- found = true;
}
}
-
}
}
}
}
return found;
}
-
- /**
- * precalculate different products that can be found for seqs in dataset and
- * return them.
- *
- * @param dna
- * @param seqs
- * @param dataset
- * @param fake
- * - don't actually build lists - just get types
- * @return public static Object[] buildXProductsList(boolean dna, SequenceI[]
- * seqs, AlignmentI dataset, boolean fake) { String types[] =
- * jalview.analysis.CrossRef.findSequenceXrefTypes( dna, seqs,
- * dataset); if (types != null) { System.out.println("Xref Types for:
- * "+(dna ? "dna" : "prot")); for (int t = 0; t < types.length; t++) {
- * System.out.println("Type: " + types[t]); SequenceI[] prod =
- * jalview.analysis.CrossRef.findXrefSequences(seqs, dna, types[t]);
- * System.out.println("Found " + ((prod == null) ? "no" : "" +
- * prod.length) + " products"); if (prod!=null) { for (int p=0;
- * p<prod.length; p++) { System.out.println("Prod "+p+":
- * "+prod[p].getDisplayId(true)); } } } } else {
- * System.out.println("Trying getProducts for
- * "+al.getSequenceAt(0).getDisplayId(true));
- * System.out.println("Search DS Xref for: "+(dna ? "dna" : "prot"));
- * // have a bash at finding the products amongst all the retrieved
- * sequences. SequenceI[] prod =
- * jalview.analysis.CrossRef.findXrefSequences(al
- * .getSequencesArray(), dna, null, ds); System.out.println("Found " +
- * ((prod == null) ? "no" : "" + prod.length) + " products"); if
- * (prod!=null) { // select non-equivalent sequences from dataset list
- * for (int p=0; p<prod.length; p++) { System.out.println("Prod "+p+":
- * "+prod[p].getDisplayId(true)); } } } }
- */
}
final private int dnaWidth;
- final private Alignment dataset;
+ final private AlignmentI dataset;
/*
* Working variables for the translation.
{
if (s != null)
{
- id = new String(s.toLowerCase());
+ id = s.toLowerCase();
}
else
{
.indexOf(s.charAt(id.length())) > -1)) : false;
}
}
+
+ /**
+ * toString method returns the wrapped sequence id. For debugging purposes
+ * only, behaviour not guaranteed not to change.
+ */
+ @Override
+ public String toString()
+ {
+ return id;
+ }
}
}
package jalview.api;
+import jalview.datamodel.SequenceFeature;
+
import java.awt.Color;
public interface FeatureColourI
{
/**
- * Answers true when either isColourByLabel, isAboveThreshold or
- * isBelowThreshold answers true
+ * Answers true when the feature colour varies across the score range
*
* @return
*/
Color getMaxColour();
/**
- * Answers true if the feature is coloured by label (description); only
- * applicable when isGraduatedColour answers true
+ * Answers true if the feature has a single colour, i.e. if isColourByLabel()
+ * and isGraduatedColour() both answer false
+ *
+ * @return
+ */
+ boolean isSimpleColour();
+
+ /**
+ * Answers true if the feature is coloured by label (description)
*
* @return
*/
boolean isColourByLabel();
+ void setColourByLabel(boolean b);
+
/**
* Answers true if the feature is coloured below a threshold value; only
* applicable when isGraduatedColour answers true
*/
boolean isBelowThreshold();
+ void setBelowThreshold(boolean b);
+
/**
* Answers true if the feature is coloured above a threshold value; only
* applicable when isGraduatedColour answers true
*/
boolean isAboveThreshold();
+ void setAboveThreshold(boolean b);
+
/**
- * Answers true if the threshold is the min (or max) of the colour range; only
- * applicable when isGraduatedColour answers true
+ * Answers true if the threshold is the minimum value (when
+ * isAboveThreshold()) or maximum value (when isBelowThreshold()) of the
+ * colour range; only applicable when isGraduatedColour and either
+ * isAboveThreshold() or isBelowThreshold() answers true
*
* @return
*/
boolean isThresholdMinMax();
+ void setThresholdMinMax(boolean b);
+
/**
* Returns the threshold value (if any), else zero
*
*/
float getThreshold();
+ void setThreshold(float f);
+
+ /**
+ * Answers true if the colour varies between the actual minimum and maximum
+ * score values of the feature, or false if between absolute minimum and
+ * maximum values (or if not a graduated colour).
+ *
+ * @return
+ */
+ boolean isAutoScaled();
+
+ void setAutoScaled(boolean b);
+
+ /**
+ * Returns the maximum score of the graduated colour range
+ *
+ * @return
+ */
+ float getMax();
+
+ /**
+ * Returns the minimum score of the graduated colour range
+ *
+ * @return
+ */
+ float getMin();
+
+ /**
+ * Answers true if either isAboveThreshold or isBelowThreshold answers true
+ *
+ * @return
+ */
+ boolean hasThreshold();
+
+ /**
+ * Returns the computed colour for the given sequence feature
+ *
+ * @param feature
+ * @return
+ */
+ Color getColor(SequenceFeature feature);
+
+ /**
+ * Answers true if the feature has a simple colour, or is coloured by label,
+ * or has a graduated colour and the score of this feature instance is within
+ * the range to render (if any), i.e. does not lie below or above any
+ * threshold set.
+ *
+ * @param feature
+ * @return
+ */
+ boolean isColored(SequenceFeature feature);
+
+ /**
+ * Update the min-max range for a graduated colour scheme
+ *
+ * @param min
+ * @param max
+ */
+ void updateBounds(float min, float max);
+
/**
- * Answers true if ?
+ * Returns the colour in Jalview features file format
*
* @return
*/
- boolean isLowToHigh();
+ String toJalviewFormat(String featureType);
}
* @param ft
* @return display style for a feature
*/
- Object getFeatureStyle(String ft);
+ FeatureColourI getFeatureStyle(String ft);
/**
* update the feature style for a particular feature
*
* @param ft
* @param ggc
- * - currently allows java.awt.Color and
- * jalview.schemes.GraduatedColor
*/
- void setColour(String ft, Object ggc);
+ void setColour(String ft, FeatureColourI ggc);
AlignViewportI getViewport();
*
* @return
*/
- Map<String, Object> getFeatureColours();
+ Map<String, FeatureColourI> getFeatureColours();
/**
* query the alignment view to find all features
*
* @return
*/
- Map<String, Object> getDisplayedFeatureCols();
+ Map<String, FeatureColourI> getDisplayedFeatureCols();
/**
* get all registered groups
*/
public String getDbCoordSys();
- /**
- * Get DB Evidence for the SIFTs Entry
- *
- * @return
- */
- public String getDbEvidence();
/**
* Get DB Source for the SIFTs Entry
public boolean isAccessionMatched(String accessionId);
/**
- * Get the standard DB referenced by the SIFTs Entry
- *
- * @return
- */
- public String[] getEntryDBs();
-
- /**
*
* @param mop
* MappingOutputPojo
MenuItem item = new MenuItem(label);
item.addActionListener(new java.awt.event.ActionListener()
{
+ @Override
public void actionPerformed(ActionEvent e)
{
ap.alignFrame.showURL(url, target);
linkMenu.add(item);
}
+ @Override
public void itemStateChanged(ItemEvent evt)
{
if (evt.getSource() == abovePIDColour)
}
}
+ @Override
public void actionPerformed(ActionEvent evt)
{
Object source = evt.getSource();
void hideSequences(boolean representGroup)
{
- SequenceGroup sg = ap.av.getSelectionGroup();
- if (sg == null || sg.getSize() < 1)
- {
- ap.av.hideSequence(new SequenceI[] { seq });
- return;
- }
-
- ap.av.setSelectionGroup(null);
-
- if (representGroup)
- {
- ap.av.hideRepSequences(seq, sg);
-
- return;
- }
-
- int gsize = sg.getSize();
- SequenceI[] hseqs;
-
- hseqs = new SequenceI[gsize];
-
- int index = 0;
- for (int i = 0; i < gsize; i++)
- {
- hseqs[index++] = sg.getSequenceAt(i);
- }
-
- ap.av.hideSequence(hseqs);
- ap.av.sendSelection();
+ ap.av.hideSequences(seq, representGroup);
}
/**
import jalview.api.AlignViewControllerGuiI;
import jalview.api.AlignViewControllerI;
import jalview.api.AlignViewportI;
+import jalview.api.FeatureColourI;
import jalview.api.FeatureRenderer;
import jalview.api.FeatureSettingsControllerI;
import jalview.api.SequenceStructureBinding;
boolean featuresFile = false;
try
{
- Map<String, Object> colours = alignPanel.seqPanel.seqCanvas
+ Map<String, FeatureColourI> colours = alignPanel.seqPanel.seqCanvas
.getFeatureRenderer().getFeatureColours();
boolean relaxedIdMatching = viewport.applet.getDefaultParameter(
"relaxedidmatch", false);
return annotation;
}
- private Map<String, Object> getDisplayedFeatureCols()
+ private Map<String, FeatureColourI> getDisplayedFeatureCols()
{
if (alignPanel.getFeatureRenderer() != null
&& viewport.getFeaturesDisplayed() != null)
*/
package jalview.appletgui;
+import jalview.api.FeatureColourI;
import jalview.datamodel.GraphLine;
import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
import jalview.util.MessageManager;
import java.awt.Checkbox;
// AlignmentPanel ap;
- GraduatedColor cs;
+ FeatureColourI cs;
- Object oldcs;
+ FeatureColourI oldcs;
Hashtable oldgroupColours;
{
this.type = type;
fr = frenderer;
- float mm[] = ((float[][]) fr.getMinMax().get(type))[0];
+ float mm[] = fr.getMinMax().get(type)[0];
min = mm[0];
max = mm[1];
oldcs = fr.getFeatureColours().get(type);
- if (oldcs instanceof GraduatedColor)
+ if (oldcs.isGraduatedColour())
{
- cs = new GraduatedColor((GraduatedColor) oldcs, min, max);
+ cs = new FeatureColour((FeatureColour) oldcs, min, max);
}
else
{
// promote original color to a graduated color
Color bl = Color.black;
- if (oldcs instanceof Color)
+ if (oldcs.isSimpleColour())
{
- bl = (Color) oldcs;
+ bl = oldcs.getColour();
}
// original colour becomes the maximum colour
- cs = new GraduatedColor(Color.white, bl, mm[0], mm[1]);
+ cs = new FeatureColour(Color.white, bl, mm[0], mm[1]);
}
- minColour.setBackground(cs.getMinColor());
- maxColour.setBackground(cs.getMaxColor());
- minColour.setForeground(cs.getMinColor());
- maxColour.setForeground(cs.getMaxColor());
+ minColour.setBackground(cs.getMinColour());
+ maxColour.setBackground(cs.getMaxColour());
+ minColour.setForeground(cs.getMinColour());
+ maxColour.setForeground(cs.getMaxColour());
colourFromLabel.setState(cs.isColourByLabel());
adjusting = true;
} catch (Exception ex)
{
}
- threshold
- .select(cs.getThreshType() == AnnotationColourGradient.NO_THRESHOLD ? 0
- : cs.getThreshType() == AnnotationColourGradient.ABOVE_THRESHOLD ? 1
- : 2);
+ threshold.select(cs.isAboveThreshold() ? 1 : (cs.isBelowThreshold() ? 2
+ : 0));
adjusting = false;
changeColour();
private GraphLine threshline;
+ @Override
public void actionPerformed(ActionEvent evt)
{
if (evt.getSource() == thresholdValue)
}
}
+ @Override
public void itemStateChanged(ItemEvent evt)
{
maxColour.setEnabled(!colourFromLabel.getState());
changeColour();
}
+ @Override
public void adjustmentValueChanged(AdjustmentEvent evt)
{
if (!adjusting)
{
- thresholdValue.setText(((float) slider.getValue() / 1000f) + "");
+ thresholdValue.setText((slider.getValue() / 1000f) + "");
valueChanged();
}
}
protected void valueChanged()
{
- threshline.value = (float) slider.getValue() / 1000f;
- cs.setThresh(threshline.value);
+ threshline.value = slider.getValue() / 1000f;
+ cs.setThreshold(threshline.value);
changeColour();
PaintRefresher.Refresh(this, fr.getViewport().getSequenceSetId());
// ap.paintAlignment(false);
slider.setEnabled(true);
thresholdValue.setEnabled(true);
- GraduatedColor acg = new GraduatedColor(minColour.getBackground(),
+ FeatureColour acg = new FeatureColour(minColour.getBackground(),
maxColour.getBackground(), min, max);
acg.setColourByLabel(colourFromLabel.getState());
if (aboveThreshold != AnnotationColourGradient.NO_THRESHOLD)
{
adjusting = true;
- acg.setThresh(threshline.value);
+ acg.setThreshold(threshline.value);
float range = max * 1000f - min * 1000f;
adjusting = false;
}
- acg.setThreshType(aboveThreshold);
+ acg.setAboveThreshold(true);
if (thresholdIsMin.getState()
&& aboveThreshold != AnnotationColourGradient.NO_THRESHOLD)
{
if (aboveThreshold == AnnotationColourGradient.ABOVE_THRESHOLD)
{
- acg = new GraduatedColor(acg, threshline.value, max);
+ acg = new FeatureColour(acg, threshline.value, max);
}
else
{
- acg = new GraduatedColor(acg, min, threshline.value);
+ acg = new FeatureColour(acg, min, threshline.value);
}
}
}
+ @Override
public void mouseClicked(MouseEvent evt)
{
}
+ @Override
public void mousePressed(MouseEvent evt)
{
}
+ @Override
public void mouseReleased(MouseEvent evt)
{
if (evt.getSource() == minColour || evt.getSource() == maxColour)
// ap.paintAlignment(true);
}
+ @Override
public void mouseEntered(MouseEvent evt)
{
}
+ @Override
public void mouseExited(MouseEvent evt)
{
}
*/
package jalview.appletgui;
+import jalview.api.FeatureColourI;
import jalview.datamodel.SearchResults;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
-import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
+import jalview.io.FeaturesFile;
+import jalview.schemes.FeatureColour;
+import jalview.schemes.UserColourScheme;
import jalview.util.MessageManager;
import jalview.viewmodel.AlignmentViewport;
import java.awt.TextField;
import java.awt.event.ActionEvent;
import java.awt.event.ActionListener;
+import java.awt.event.MouseAdapter;
+import java.awt.event.MouseEvent;
+import java.util.Hashtable;
/**
* DOCUMENT ME!
public class FeatureRenderer extends
jalview.renderer.seqfeatures.FeatureRenderer
{
+
+ // Holds web links for feature groups and feature types
+ // in the form label|link
+ Hashtable featureLinks = null;
+
/**
* Creates a new FeatureRenderer object.
*
* @param av
- * DOCUMENT ME!
*/
public FeatureRenderer(AlignmentViewport av)
{
/**
* render a feature style in the amend feature dialog box
*/
- public void updateColor(Object newcol)
+ public void updateColor(FeatureColourI newcol)
{
-
- Color bg, col = null;
- GraduatedColor gcol = null;
+ Color bg = null;
String vlabel = "";
- if (newcol instanceof Color)
+ if (newcol.isSimpleColour())
{
- isGcol = false;
- col = (Color) newcol;
- gcol = null;
- }
- else if (newcol instanceof GraduatedColor)
- {
- isGcol = true;
- gcol = (GraduatedColor) newcol;
- col = null;
+ bg = newcol.getColour();
+ setBackground(bg);
}
else
{
- throw new Error(
- MessageManager
- .getString("error.invalid_colour_for_mycheckbox"));
- }
- if (col != null)
- {
- setBackground(bg = col);
- }
- else
- {
- if (gcol.getThreshType() != AnnotationColourGradient.NO_THRESHOLD)
+ if (newcol.isAboveThreshold())
{
- vlabel += " "
- + ((gcol.getThreshType() == AnnotationColourGradient.ABOVE_THRESHOLD) ? "(>)"
- : "(<)");
+ vlabel += " (>)";
}
- if (isColourByLabel = gcol.isColourByLabel())
+ else if (newcol.isBelowThreshold())
+ {
+ vlabel += " (<)";
+ }
+
+ if (isColourByLabel = newcol.isColourByLabel())
{
setBackground(bg = Color.white);
vlabel += " (by Label)";
}
else
{
- setBackground(bg = gcol.getMinColor());
- maxCol = gcol.getMaxColor();
+ setBackground(bg = newcol.getMinColour());
+ maxCol = newcol.getMaxColour();
}
}
label = vlabel;
ap.seqPanel.seqCanvas.highlightSearchResults(highlight);
}
- Object col = getFeatureStyle(name.getText());
+ FeatureColourI col = getFeatureStyle(name.getText());
if (col == null)
{
- col = new jalview.schemes.UserColourScheme()
+ Color generatedColour = UserColourScheme
.createColourFromName(name.getText());
+ col = new FeatureColour(generatedColour);
}
colourPanel.updateColor(col);
start.setText(features[0].getBegin() + "");
end.setText(features[0].getEnd() + "");
description.setText(features[0].getDescription());
- Object fcol = getFeatureStyle(name.getText());
+ // lookup (or generate) the feature colour
+ FeatureColourI fcol = getFeatureStyle(name.getText());
// simply display the feature color in a box
colourPanel.updateColor(fcol);
dialog.setResizable(true);
// TODO: render the graduated color in the box.
- colourPanel.addMouseListener(new java.awt.event.MouseAdapter()
+ colourPanel.addMouseListener(new MouseAdapter()
{
@Override
- public void mousePressed(java.awt.event.MouseEvent evt)
+ public void mousePressed(MouseEvent evt)
{
if (!colourPanel.isGcol)
{
}
else
{
- FeatureColourChooser fcc = new FeatureColourChooser(
- ap.alignFrame, name.getText());
+ new FeatureColourChooser(ap.alignFrame, name.getText());
dialog.transferFocus();
}
}
});
dialog.setVisible(true);
- jalview.io.FeaturesFile ffile = new jalview.io.FeaturesFile();
+ FeaturesFile ffile = new FeaturesFile();
if (dialog.accept)
{
if (!colourPanel.isGcol)
{
// update colour - otherwise its already done.
- setColour(sf.type, colourPanel.getBackground());
+ setColour(sf.type, new FeatureColour(colourPanel.getBackground()));
}
try
{
{
setGroupVisibility(lastFeatureGroupAdded, true);
}
- setColour(lastFeatureAdded, newColour); // was fcol
+ setColour(lastFeatureAdded, new FeatureColour(newColour)); // was fcol
setVisible(lastFeatureAdded);
findAllFeatures(false); // different to original applet behaviour ?
// findAllFeatures();
*/
package jalview.appletgui;
+import jalview.api.FeatureColourI;
import jalview.api.FeatureSettingsControllerI;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceFeature;
-import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
import jalview.util.MessageManager;
import java.awt.BorderLayout;
int x, int y)
{
final String type = check.type;
- final Object typeCol = fr.getFeatureStyle(type);
- java.awt.PopupMenu men = new PopupMenu(MessageManager.formatMessage(
+ final FeatureColourI typeCol = fr.getFeatureStyle(type);
+ PopupMenu men = new PopupMenu(MessageManager.formatMessage(
"label.settings_for_type", new String[] { type }));
java.awt.MenuItem scr = new MenuItem(
MessageManager.getString("label.sort_by_score"));
// graduated colourschemes for those where minmax exists for the
// positional features
MenuItem mxcol = new MenuItem(
- (typeCol instanceof Color) ? "Graduated Colour"
+ (typeCol.isSimpleColour()) ? "Graduated Colour"
: "Single Colour");
men.add(mxcol);
mxcol.addActionListener(new ActionListener()
@Override
public void actionPerformed(ActionEvent e)
{
- if (typeCol instanceof Color)
+ if (typeCol.isSimpleColour())
{
new FeatureColourChooser(me, type);
// write back the current colour object to update the table
}
else
{
- new UserDefinedColours(me, check.type,
- ((GraduatedColor) typeCol));
+ new UserDefinedColours(me, check.type, typeCol);
}
}
}
}
- public void setUserColour(String feature, Object originalColour)
+ public void setUserColour(String feature, FeatureColourI originalColour)
{
- if (originalColour instanceof Color
- || originalColour instanceof GraduatedColor)
- {
- fr.setColour(feature, originalColour);
- }
- else
- {
- throw new Error(
- MessageManager
- .getString("error.implementation_error_unsupported_feature_colour_object"));
- }
+ fr.setColour(feature, originalColour);
refreshTable();
}
if (evt.getClickCount() > 1)
{
- Object fcol = fr.getFeatureStyle(check.type);
- if (fcol instanceof Color)
+ FeatureColourI fcol = fr.getFeatureStyle(check.type);
+ if (fcol.isSimpleColour())
{
- new UserDefinedColours(this, check.type, (Color) fcol);
+ new UserDefinedColours(this, check.type, fcol.getColour());
}
else
{
boolean hasLink;
- GraduatedColor gcol;
+ FeatureColourI col;
- Color col;
-
- public void updateColor(Object newcol)
+ public void updateColor(FeatureColourI newcol)
{
- if (newcol instanceof Color)
- {
- col = (Color) newcol;
- gcol = null;
- }
- else if (newcol instanceof GraduatedColor)
+ col = newcol;
+ if (col.isSimpleColour())
{
- gcol = (GraduatedColor) newcol;
- col = null;
- }
- else
- {
- throw new Error(
- MessageManager
- .getString("error.invalid_colour_for_mycheckbox"));
- }
- if (col != null)
- {
- setBackground(col);
+ setBackground(col.getColour());
}
else
{
String vlabel = type;
- if (gcol.getThreshType() != AnnotationColourGradient.NO_THRESHOLD)
+ if (col.isAboveThreshold())
{
- vlabel += " "
- + ((gcol.getThreshType() == AnnotationColourGradient.ABOVE_THRESHOLD) ? "(>)"
- : "(<)");
+ vlabel += " (>)";
}
- if (gcol.isColourByLabel())
+ else if (col.isBelowThreshold())
+ {
+ vlabel += " (<)";
+ }
+ if (col.isColourByLabel())
{
setBackground(Color.white);
vlabel += " (by Label)";
}
else
{
- setBackground(gcol.getMinColor());
+ setBackground(col.getMinColour());
}
this.setLabel(vlabel);
}
}
public MyCheckbox(String type, boolean selected, boolean b,
- Object featureStyle)
+ FeatureColourI featureStyle)
{
this(type, selected, b);
updateColor(featureStyle);
public void paint(Graphics g)
{
Dimension d = getSize();
- if (gcol != null)
+ if (col.isColourByLabel())
{
- if (gcol.isColourByLabel())
- {
- g.setColor(Color.white);
- g.fillRect(d.width / 2, 0, d.width / 2, d.height);
- /*
- * g.setColor(Color.black); Font f=g.getFont().deriveFont(9);
- * g.setFont(f);
- *
- * // g.setFont(g.getFont().deriveFont( //
- * AffineTransform.getScaleInstance( //
- * width/g.getFontMetrics().stringWidth("Label"), //
- * height/g.getFontMetrics().getHeight()))); g.drawString("Label",
- * width/2, 0);
- */
+ g.setColor(Color.white);
+ g.fillRect(d.width / 2, 0, d.width / 2, d.height);
+ /*
+ * g.setColor(Color.black); Font f=g.getFont().deriveFont(9);
+ * g.setFont(f);
+ *
+ * // g.setFont(g.getFont().deriveFont( //
+ * AffineTransform.getScaleInstance( //
+ * width/g.getFontMetrics().stringWidth("Label"), //
+ * height/g.getFontMetrics().getHeight()))); g.drawString("Label",
+ * width/2, 0);
+ */
- }
- else
- {
- Color maxCol = gcol.getMaxColor();
- g.setColor(maxCol);
- g.fillRect(d.width / 2, 0, d.width / 2, d.height);
+ }
+ else if (col.isGraduatedColour())
+ {
+ Color maxCol = col.getMaxColour();
+ g.setColor(maxCol);
+ g.fillRect(d.width / 2, 0, d.width / 2, d.height);
- }
}
if (hasLink)
}
}
- @Override
- public void mousePressed(MouseEvent e)
- {
- }
-
/**
* Hide columns containing (or not containing) a given feature type
*
}
}
+ @Override
+ public void mousePressed(MouseEvent e)
+ {
+ // TODO Auto-generated method stub
+
+ }
+
}
public class SequenceRenderer implements jalview.api.SequenceRenderer
{
+ final static int CHAR_TO_UPPER = 'A' - 'a';
+
AlignViewport av;
FontMetrics fm;
this.renderGaps = renderGaps;
}
+ @Override
public Color getResidueBoxColour(SequenceI seq, int i)
{
allGroups = av.getAlignment().findAllGroups(seq);
}
if (currentSequenceGroup.getShowNonconserved())
{
- s = getDisplayChar(srep, i, s, '.');
+ s = getDisplayChar(srep, i, s, '.', currentSequenceGroup);
}
}
else
}
if (av.getShowUnconserved())
{
- s = getDisplayChar(srep, i, s, '.');
+ s = getDisplayChar(srep, i, s, '.', null);
}
}
}
- private char getDisplayChar(final boolean usesrep, int position, char s,
- char c)
+ /**
+ * Returns 'conservedChar' to represent the given position if the sequence
+ * character at that position is equal to the consensus (ignoring case), else
+ * returns the sequence character
+ *
+ * @param usesrep
+ * @param position
+ * @param sequenceChar
+ * @param conservedChar
+ * @return
+ */
+ private char getDisplayChar(final boolean usesrep, int position,
+ char sequenceChar, char conservedChar, SequenceGroup currentGroup)
{
// TODO - use currentSequenceGroup rather than alignment
// currentSequenceGroup.getConsensus()
- char conschar = (usesrep) ? av.getAlignment().getSeqrep()
- .getCharAt(position)
- : av.getAlignmentConsensusAnnotation().annotations[position].displayCharacter
- .charAt(0);
- if (!jalview.util.Comparison.isGap(conschar) && s == conschar)
+ char conschar = (usesrep) ? (currentGroup == null
+ || position < currentGroup.getStartRes()
+ || position > currentGroup.getEndRes() ? av.getAlignment()
+ .getSeqrep().getCharAt(position)
+ : (currentGroup.getSeqrep() != null ? currentGroup.getSeqrep()
+ .getCharAt(position) : av.getAlignment().getSeqrep()
+ .getCharAt(position)))
+ : (currentGroup != null && currentGroup.getConsensus() != null
+ && position >= currentGroup.getStartRes()
+ && position <= currentGroup.getEndRes() && currentGroup
+ .getConsensus().annotations.length > position) ? currentGroup
+ .getConsensus().annotations[position].displayCharacter
+ .charAt(0)
+ : av.getAlignmentConsensusAnnotation().annotations[position].displayCharacter
+ .charAt(0);
+ if (!jalview.util.Comparison.isGap(conschar)
+ && (sequenceChar == conschar || sequenceChar + CHAR_TO_UPPER == conschar))
{
- s = c;
+ sequenceChar = conservedChar;
}
- return s;
+ return sequenceChar;
}
boolean inCurrentSequenceGroup(int res)
*/
package jalview.appletgui;
+import jalview.api.FeatureColourI;
import jalview.datamodel.SequenceGroup;
import jalview.schemes.ColourSchemeI;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
import jalview.schemes.ResidueProperties;
import jalview.schemes.UserColourScheme;
import jalview.util.MessageManager;
Button selectedButton;
- Vector oldColours = new Vector();
+ Vector<Color> oldColours = new Vector<Color>();
ColourSchemeI oldColourScheme;
String originalLabel;
- Object originalColour;
+ FeatureColourI originalColour;
int R = 0, G = 0, B = 0;
public UserDefinedColours(FeatureRenderer fr, Frame alignframe)
{
caller = fr;
- originalColour = fr.colourPanel.getBackground();
+ originalColour = new FeatureColour(fr.colourPanel.getBackground());
originalLabel = "Feature Colour";
setForDialog("Select Feature Colour", alignframe);
setTargetColour(fr.colourPanel.getBackground());
*
* @param caller
* - handles events
- * @param col1
+ * @param col
* - original colour
* @param alignframe
* - the parent Frame for the dialog
* @param title
* - window title
*/
- public UserDefinedColours(Component caller, Color col1, Frame alignframe,
+ public UserDefinedColours(Component caller, Color col, Frame alignframe,
String title)
{
this.caller = caller;
- originalColour = col1;
+ originalColour = new FeatureColour(col);
originalLabel = title;
setForDialog(title, alignframe);
- setTargetColour(col1);
+ setTargetColour(col);
dialog.setVisible(true);
}
*/
public UserDefinedColours(Object caller, String label, Color colour)
{
- this(caller, label, colour, colour);
+ this(caller, label, new FeatureColour(colour), colour);
}
/**
* @param graduatedColor
*/
public UserDefinedColours(FeatureSettings me, String type,
- GraduatedColor graduatedColor)
+ FeatureColourI graduatedColor)
{
- this(me, type, graduatedColor, graduatedColor.getMaxColor());
+ this(me, type, graduatedColor, graduatedColor.getMaxColour());
}
- private UserDefinedColours(Object caller, String label, Object ocolour,
- Color colour)
+ private UserDefinedColours(Object caller, String label,
+ FeatureColourI ocolour, Color colour)
{
this.caller = caller;
originalColour = ocolour;
}
+ @Override
public void actionPerformed(ActionEvent evt)
{
final Object source = evt.getSource();
}
}
+ @Override
public void adjustmentValueChanged(AdjustmentEvent evt)
{
if (evt.getSource() == rScroller)
button.setFont(new java.awt.Font("Verdana", 1, 10));
button.addMouseListener(new java.awt.event.MouseAdapter()
{
+ @Override
public void mousePressed(MouseEvent e)
{
colourButtonPressed(e);
{
if (caller instanceof FeatureSettings)
{
- ((FeatureSettings) caller).setUserColour(originalLabel, getColor());
+ ((FeatureSettings) caller).setUserColour(originalLabel,
+ new FeatureColour(getColor()));
}
else if (caller instanceof AnnotationColourChooser)
{
}
else if (caller instanceof FeatureRenderer)
{
- ((FeatureRenderer) caller).colourPanel.updateColor(getColor());
+ ((FeatureRenderer) caller).colourPanel
+ .updateColor(new FeatureColour(getColor()));
}
else if (caller instanceof FeatureColourChooser)
{
if (originalLabel.equals("Min Colour"))
{
((AnnotationColourChooser) caller)
- .minColour_actionPerformed((Color) originalColour);
+ .minColour_actionPerformed(originalColour.getColour());
}
else
{
((AnnotationColourChooser) caller)
- .maxColour_actionPerformed((Color) originalColour);
+ .maxColour_actionPerformed(originalColour.getColour());
}
}
else if (caller instanceof FeatureRenderer)
if (originalLabel.indexOf("inimum") > -1)
{
((FeatureColourChooser) caller)
- .minColour_actionPerformed((Color) originalColour);
+ .minColour_actionPerformed(originalColour.getColour());
}
else
{
((FeatureColourChooser) caller)
- .maxColour_actionPerformed((Color) originalColour);
+ .maxColour_actionPerformed(originalColour.getColour());
}
}
if (dialog != null)
Color[] newColours = new Color[24];
for (int i = 0; i < 24; i++)
{
- newColours[i] = (Color) oldColours.elementAt(i);
+ newColours[i] = oldColours.elementAt(i);
buttonPanel.getComponent(i).setBackground(newColours[i]);
}
package jalview.bin;
import jalview.datamodel.DBRefSource;
-import jalview.ws.dbsources.Pdb;
+import jalview.structure.StructureImportSettings;
import jalview.ws.dbsources.das.api.DasSourceRegistryI;
import jalview.ws.dbsources.das.datamodel.DasSourceRegistry;
import jalview.ws.sifts.SiftsSettings;
System.out
.println("Jalview Version: " + codeVersion + codeInstallation);
- Pdb.setCurrentDefaultFormat(jalview.bin.Cache.getDefault(
+ StructureImportSettings.setCurrentDefaultFormat(jalview.bin.Cache
+ .getDefault(
"DEFAULT_STRUCTURE_FORMAT", DEFAULT_STRUCTURE_FORMAT));
+
+ StructureImportSettings.setProcessHETATMs(jalview.bin.Cache.getDefault(
+ "PROCESS_HETATM", false));
// jnlpVersion will be null if we're using InstallAnywhere
// Dont do this check if running in headless mode
if (jnlpVersion == null
import jalview.util.MapList;
import jalview.util.MappingUtils;
+import java.util.AbstractList;
import java.util.ArrayList;
import java.util.List;
/*
* Data bean to hold mappings from one sequence to another
*/
- private class SequenceToSequenceMapping
+ public class SequenceToSequenceMapping
{
private SequenceI fromSeq;
return String.format("From %s %s", fromSeq.getName(),
mapping.toString());
}
+
+ /**
+ * Returns a hashCode derived from the hashcodes of the mappings and fromSeq
+ *
+ * @see SequenceToSequenceMapping#hashCode()
+ */
+ @Override
+ public int hashCode()
+ {
+ return (fromSeq == null ? 0 : fromSeq.hashCode() * 31)
+ + mapping.hashCode();
+ }
+
+ /**
+ * Answers true if the objects hold the same mapping between the same two
+ * sequences
+ *
+ * @see Mapping#equals
+ */
+ @Override
+ public boolean equals(Object obj)
+ {
+ if (!(obj instanceof SequenceToSequenceMapping))
+ {
+ return false;
+ }
+ SequenceToSequenceMapping that = (SequenceToSequenceMapping) obj;
+ if (this.mapping == null)
+ {
+ return that.mapping == null;
+ }
+ // TODO: can simplify by asserting fromSeq is a dataset sequence
+ return (this.fromSeq == that.fromSeq || (this.fromSeq != null
+ && that.fromSeq != null
+ && this.fromSeq.getDatasetSequence() != null && this.fromSeq
+ .getDatasetSequence() == that.fromSeq
+ .getDatasetSequence())) && this.mapping.equals(that.mapping);
+ }
+
+ public SequenceI getFromSeq()
+ {
+ return fromSeq;
+ }
+
+ public Mapping getMapping()
+ {
+ return mapping;
+ }
}
private List<SequenceToSequenceMapping> mappings;
*/
public void addMap(SequenceI dnaseq, SequenceI aaseq, MapList map)
{
+ addMap(dnaseq, aaseq, map, null);
+ }
+
+ /**
+ * Adds a mapping between the dataset sequences for the associated dna and
+ * protein sequence objects
+ *
+ * @param dnaseq
+ * @param aaseq
+ * @param map
+ * @param mapFromId
+ */
+ public void addMap(SequenceI dnaseq, SequenceI aaseq, MapList map,
+ String mapFromId)
+ {
// JBPNote DEBUG! THIS !
// dnaseq.transferAnnotation(aaseq, mp);
// aaseq.transferAnnotation(dnaseq, new Mapping(map.getInverse()));
/*
* if we already hold a mapping between these sequences, just add to it
+ * note that 'adding' a duplicate map does nothing; this protects against
+ * creating duplicate mappings in AlignedCodonFrame
*/
for (SequenceToSequenceMapping ssm : mappings)
{
* otherwise, add a new sequence mapping
*/
Mapping mp = new Mapping(toSeq, map);
+ mp.setMappedFromId(mapFromId);
mappings.add(new SequenceToSequenceMapping(fromSeq, mp));
}
for (SequenceToSequenceMapping ssm : mappings)
{
- if (ssm.mapping.to == protein)
+ if (ssm.mapping.to == protein
+ && ssm.mapping.getMap().getFromRatio() == 3)
{
ml = ssm.mapping.map;
dnaSeq = ssm.fromSeq;
}
/**
- * Returns the first mapping found that is from 'fromSeq' to 'toSeq', or null
+ * Returns the first mapping found that is between 'fromSeq' and 'toSeq', or null
* if none found
*
* @param fromSeq
*/
public Mapping getMappingBetween(SequenceI fromSeq, SequenceI toSeq)
{
+ SequenceI dssFrom = fromSeq.getDatasetSequence() == null ? fromSeq
+ : fromSeq.getDatasetSequence();
+ SequenceI dssTo = toSeq.getDatasetSequence() == null ? toSeq : toSeq
+ .getDatasetSequence();
+
for (SequenceToSequenceMapping mapping : mappings)
{
SequenceI from = mapping.fromSeq;
SequenceI to = mapping.mapping.to;
- if ((from == fromSeq || from == fromSeq.getDatasetSequence())
- && (to == toSeq || to == toSeq.getDatasetSequence()))
+ if ((from == dssFrom && to == dssTo)
+ || (from == dssTo && to == dssFrom))
{
return mapping.mapping;
}
}
return null;
}
+
+ /**
+ * Returns a hashcode derived from the list of sequence mappings
+ *
+ * @see SequenceToSequenceMapping#hashCode()
+ * @see AbstractList#hashCode()
+ */
+ @Override
+ public int hashCode()
+ {
+ return this.mappings.hashCode();
+ }
+
+ /**
+ * Two AlignedCodonFrame objects are equal if they hold the same ordered list
+ * of mappings
+ *
+ * @see SequenceToSequenceMapping#
+ */
+ @Override
+ public boolean equals(Object obj)
+ {
+ if (!(obj instanceof AlignedCodonFrame))
+ {
+ return false;
+ }
+ return this.mappings.equals(((AlignedCodonFrame) obj).mappings);
+ }
+
+ public List<SequenceToSequenceMapping> getMappings()
+ {
+ return mappings;
+ }
}
import java.util.Enumeration;
import java.util.HashSet;
import java.util.Hashtable;
-import java.util.Iterator;
import java.util.List;
import java.util.Map;
import java.util.Set;
*/
public class Alignment implements AlignmentI
{
- protected Alignment dataset;
+ private Alignment dataset;
protected List<SequenceI> sequences;
/*
* Share the same dataset sequence mappings (if any).
*/
- this.setCodonFrames(al.getCodonFrames());
+ if (dataset == null && al.getDataset() == null)
+ {
+ this.setCodonFrames(al.getCodonFrames());
+ }
}
/**
}
@Override
- public void setDataset(Alignment data)
+ public void setDataset(AlignmentI data)
{
if (dataset == null && data == null)
{
}
else if (dataset == null && data != null)
{
- dataset = data;
+ if (!(data instanceof Alignment))
+ {
+ throw new Error(
+ "Implementation Error: jalview.datamodel.Alignment does not yet support other implementations of AlignmentI as its dataset reference");
+ }
+ dataset = (Alignment) data;
for (int i = 0; i < getHeight(); i++)
{
SequenceI currentSeq = getSequenceAt(i);
}
}
- /**
- * adds a set of mappings (while ignoring any duplicates)
- */
- @Override
- public void addCodonFrames(Iterable<AlignedCodonFrame> codons)
- {
- if (codons != null)
- {
- Iterator<AlignedCodonFrame> it = codons.iterator();
- while (it.hasNext())
- {
- addCodonFrame(it.next());
- }
- }
- }
-
/*
* (non-Javadoc)
*
@Override
public List<AlignedCodonFrame> getCodonFrames()
{
+ // TODO: Fix this method to fix failing AlignedCodonFrame tests
+ // this behaviour is currently incorrect. method should return codon frames
+ // for just the alignment,
+ // selected from dataset
return dataset != null ? dataset.getCodonFrames() : codonFrameList;
}
@Override
public void append(AlignmentI toappend)
{
- if (toappend == this)
- {
- System.err.println("Self append may cause a deadlock.");
- }
- // TODO test this method for a future 2.5 release
+ // TODO JAL-1270 needs test coverage
// currently tested for use in jalview.gui.SequenceFetcher
boolean samegap = toappend.getGapCharacter() == getGapCharacter();
char oldc = toappend.getGapCharacter();
.getFullAlignment().getSequences() : toappend.getSequences();
if (sqs != null)
{
+ // avoid self append deadlock by
+ List<SequenceI> toappendsq = new ArrayList<SequenceI>();
synchronized (sqs)
{
for (SequenceI addedsq : sqs)
}
}
}
- addSequence(addedsq);
+ toappendsq.add(addedsq);
}
}
+ for (SequenceI addedsq : toappendsq)
+ {
+ addSequence(addedsq);
+ }
}
AlignmentAnnotation[] alan = toappend.getAlignmentAnnotation();
for (int a = 0; alan != null && a < alan.length; a++)
addAnnotation(alan[a]);
}
+ // use add method
getCodonFrames().addAll(toappend.getCodonFrames());
List<SequenceGroup> sg = toappend.getGroups();
* Parameters control whether gaps in exon (mapped) and intron (unmapped)
* regions are preserved. Gaps that connect introns to exons are treated
* conservatively, i.e. only preserved if both intron and exon gaps are
- * preserved.
+ * preserved. TODO: check caveats below where the implementation fails
*
* @param al
+ * - must have same dataset, and sequences in al must have equivalent
+ * dataset sequence and start/end bounds under given mapping
* @param preserveMappedGaps
* if true, gaps within and between mapped codons are preserved
* @param preserveUnmappedGaps
{
return AlignmentUtils.alignProteinAsDna(this, al);
}
+ else if (thatIsProtein && thisIsNucleotide)
+ {
+ return AlignmentUtils.alignCdsAsProtein(this, al);
+ }
return AlignmentUtils.alignAs(this, al);
}
*
* Calculates the maximum width of the alignment, including gaps.
*
- * @return Greatest sequence length within alignment.
+ * @return Greatest sequence length within alignment, or -1 if no sequences
+ * present
*/
@Override
int getWidth();
* @return Alignment containing dataset sequences or null of this is a
* dataset.
*/
- Alignment getDataset();
+ AlignmentI getDataset();
/**
* Set the associated dataset for the alignment, or create one.
* @param dataset
* The dataset alignment or null to construct one.
*/
- void setDataset(Alignment dataset);
+ void setDataset(AlignmentI dataset);
/**
* pads sequences with gaps (to ensure the set looks like an alignment)
void addCodonFrame(AlignedCodonFrame codons);
/**
- * add a set of aligned codons mappings for this alignment, apart from any
- * duplicates which are ignored
- *
- * @param codons
- */
- void addCodonFrames(Iterable<AlignedCodonFrame> codons);
-
- /**
* remove a particular codon frame reference from this alignment
*
* @param codons
* otherwise the versions have to match
*/
String otherVersion = other.getVersion();
+
if ((version == null || version.equals("0") || version.endsWith(":0"))
&& otherVersion != null)
{
}
else
{
- if (!version.equalsIgnoreCase(otherVersion))
+ if (version != null
+ && (otherVersion == null || !version
+ .equalsIgnoreCase(otherVersion)))
{
return false;
}
/**
* Defines internal constants for unambiguous annotation of DbRefEntry source
* strings and describing the data retrieved from external database sources (see
- * jalview.ws.DbSourcProxy)
+ * jalview.ws.DbSourcProxy) <br/>
+ * TODO: replace with ontology to allow recognition of particular attributes
+ * (e.g. protein coding, alignment (ortholog db, paralog db, domain db),
+ * genomic, transcriptomic, 3D structure providing (PDB, MODBASE, etc) ..).
*
* @author JimP
*
AlignmentI alignment;
+ /**
+ * Constructor given a reference to an alignment (with no hidden sequences)
+ *
+ * @param al
+ */
public HiddenSequences(AlignmentI al)
{
alignment = al;
}
+ /**
+ * Answers the number of hidden sequences
+ *
+ * @return
+ */
public int getSize()
{
if (hiddenSequences == null)
return 0;
}
int count = 0;
- for (int i = 0; i < hiddenSequences.length; i++)
+ for (SequenceI seq : hiddenSequences)
{
- if (hiddenSequences[i] != null)
+ if (seq != null)
{
count++;
}
return count;
}
+ /**
+ * Answers the length of the longest hidden sequence
+ *
+ * @return
+ */
public int getWidth()
{
+ if (hiddenSequences == null)
+ {
+ return 0;
+ }
int width = 0;
- for (int i = 0; i < hiddenSequences.length; i++)
+ for (SequenceI seq : hiddenSequences)
{
- if (hiddenSequences[i] != null
- && hiddenSequences[i].getLength() > width)
+ if (seq != null && seq.getLength() > width)
{
- width = hiddenSequences[i].getLength();
+ width = seq.getLength();
}
}
}
/**
- * Call this method if sequences are removed from the main alignment
+ * Call this method after a sequence is removed from the main alignment
*/
public void adjustHeightSequenceDeleted(int seqIndex)
{
}
/**
- * Call this method if sequences are added to or removed from the main
- * alignment
+ * Call this method after a sequence is added to the main alignment
*/
public void adjustHeightSequenceAdded()
{
hiddenSequences = tmp;
}
+ /**
+ * Mark the specified sequence as hidden
+ *
+ * @param sequence
+ */
public void hideSequence(SequenceI sequence)
{
if (hiddenSequences == null)
return revealedSeqs;
}
+ /**
+ * Reveals (unhides) consecutive hidden sequences just above the given
+ * alignment index. The revealed sequences are selected (including their
+ * visible representative sequence if there was one and 'reveal' is being
+ * performed on it).
+ *
+ * @param alignmentIndex
+ * @param hiddenRepSequences
+ * a map of representative sequences to the sequences they represent
+ * @return
+ */
public List<SequenceI> showSequence(int alignmentIndex,
Map<SequenceI, SequenceCollectionI> hiddenRepSequences)
{
+ " has been deleted whilst hidden");
}
}
-
}
}
-
return revealedSeqs;
}
public SequenceI getHiddenSequence(int alignmentIndex)
{
- return hiddenSequences[alignmentIndex];
+ return hiddenSequences == null ? null : hiddenSequences[alignmentIndex];
}
public int findIndexWithoutHiddenSeqs(int alignmentIndex)
{
+ if (hiddenSequences == null)
+ {
+ return alignmentIndex;
+ }
int index = 0;
int hiddenSeqs = 0;
if (hiddenSequences.length <= alignmentIndex)
}
index++;
}
- ;
return (alignmentIndex - hiddenSeqs);
}
public int adjustForHiddenSeqs(int alignmentIndex)
{
+ if (hiddenSequences == null)
+ {
+ return alignmentIndex;
+ }
int index = 0;
int hSize = hiddenSequences.length;
while (index <= alignmentIndex && index < hSize)
return alignmentIndex;
}
+ /**
+ * makes a copy of the alignment with hidden sequences included. Using the
+ * copy for anything other than simple output is not recommended. Note - this
+ * method DOES NOT USE THE AlignmentI COPY CONSTRUCTOR!
+ * @return
+ */
public AlignmentI getFullAlignment()
{
- int isize = hiddenSequences.length;
- SequenceI[] seq = new Sequence[isize];
-
- int index = 0;
- for (int i = 0; i < hiddenSequences.length; i++)
+ SequenceI[] seq;
+ if (hiddenSequences == null)
{
- if (hiddenSequences[i] != null)
- {
- seq[i] = hiddenSequences[i];
- }
- else
+ seq = alignment.getSequencesArray();
+ }
+ else
+ {
+ int isize = hiddenSequences.length;
+ seq = new Sequence[isize];
+
+ int index = 0;
+ for (int i = 0; i < hiddenSequences.length; i++)
{
- seq[i] = alignment.getSequenceAt(index);
- index++;
+ if (hiddenSequences[i] != null)
+ {
+ seq[i] = hiddenSequences[i];
+ }
+ else
+ {
+ seq[i] = alignment.getSequenceAt(index);
+ index++;
+ }
}
}
Alignment fAlignmt = new Alignment(seq);
fAlignmt.alignmentProperties = alignment.getProperties();
fAlignmt.groups = alignment.getGroups();
fAlignmt.hasRNAStructure = alignment.hasRNAStructure();
+ fAlignmt.setSeqrep(alignment.getSeqrep());
return fAlignmt;
}
*/
package jalview.datamodel;
+import jalview.util.Comparison;
import jalview.util.MapList;
import java.util.Iterator;
int truePos = sequencePos - (start - 1);
while (alignedBases < truePos && alignedColumn < alignedSeq.length)
{
- if (alignedSeq[alignedColumn++] != gap)
+ char c = alignedSeq[alignedColumn++];
+ if (c != gap && !Comparison.isGap(c))
{
alignedBases++;
}
}
- /**
+ /*
* Contains the start-end pairs mapping from the associated sequence to the
* sequence in the database coordinate system. It also takes care of step
* difference between coordinate systems.
*/
MapList map = null;
- /**
+ /*
* The sequence that map maps the associated sequence to (if any).
*/
SequenceI to = null;
+ /*
+ * optional sequence id for the 'from' ranges
+ */
+ private String mappedFromId;
+
public Mapping(MapList map)
{
super();
map = new MapList(map2.map);
}
to = map2.to;
+ mappedFromId = map2.mappedFromId;
}
}
/**
* Equals that compares both the to references and MapList mappings.
*
- * @param other
+ * @param o
* @return
+ * @see MapList#equals
*/
@Override
public boolean equals(Object o)
{
- // TODO should override Object.hashCode() to ensure that equal objects have
- // equal hashcodes
if (o == null || !(o instanceof Mapping))
{
return false;
}
/**
+ * Returns a hashCode made from the sequence and maplist
+ */
+ @Override
+ public int hashCode()
+ {
+ int hashCode = (this.to == null ? 1 : this.to.hashCode());
+ if (this.map != null)
+ {
+ hashCode = hashCode * 31 + this.map.hashCode();
+ }
+
+ return hashCode;
+ }
+
+ /**
* get the 'initial' position in the associated sequence for a position in the
* mapped reference frame
*
: this.to.getName());
}
+ /**
+ * Returns the identifier for the 'from' range sequence, or null if not set
+ *
+ * @return
+ */
+ public String getMappedFromId()
+ {
+ return mappedFromId;
+ }
+
+ /**
+ * Sets the identifier for the 'from' range sequence
+ */
+ public void setMappedFromId(String mappedFromId)
+ {
+ this.mappedFromId = mappedFromId;
+ }
+
}
return new Sequence(this);
}
+ private boolean _isNa;
+
+ private long _seqhash = 0;
+
+ @Override
+ public boolean isProtein()
+ {
+ if (datasetSequence != null)
+ {
+ return datasetSequence.isProtein();
+ }
+ if (_seqhash != sequence.hashCode())
+ {
+ _seqhash = sequence.hashCode();
+ _isNa=jalview.util.Comparison.isNucleotide(new SequenceI[] { this });
+ }
+ return !_isNa;
+ };
+
/*
* (non-Javadoc)
*
/**
* @return the representative sequence for this group
*/
+ @Override
public SequenceI getSeqrep()
{
return seqrep;
* @param seqrep
* the seqrep to set (null means no sequence representative)
*/
+ @Override
public void setSeqrep(SequenceI seqrep)
{
this.seqrep = seqrep;
*
* @return true if group has a sequence representative
*/
+ @Override
public boolean hasSeqrep()
{
return seqrep != null;
/**
*
- * @return automatically calculated consensus row
+ * @return automatically calculated consensus row note: the row is a stub if a
+ * consensus calculation has not yet been performed on the group
*/
public AlignmentAnnotation getConsensus()
{
public int[] findPositionMap();
/**
+ *
+ * @return true if sequence is composed of amino acid characters
+ */
+ public boolean isProtein();
+
+ /**
* Delete a range of aligned sequence columns, creating a new dataset sequence
* if necessary and adjusting start and end positions accordingly.
*
* DOCUMENT ME!
*
* @param i
- * DOCUMENT ME!
+ * alignment column number
* @param c
- * DOCUMENT ME!
+ * character to insert
*/
public void insertCharAt(int i, char c);
/**
- * DOCUMENT ME!
+ * insert given character at alignment column position
*
* @param position
- * DOCUMENT ME!
+ * alignment column number
+ * @param count
+ * length of insert
* @param ch
- * DOCUMENT ME!
+ * character to insert
*/
public void insertCharAt(int position, int count, char ch);
*/
public SequenceI getSequence(String sourceDb, List<SequenceI> peptides)
{
- SequenceI dna = new Sequence(sourceDb + "|" + accession,
- sequence.getSequence());
+ SequenceI dna = makeSequence(sourceDb);
dna.setDescription(description);
DBRefEntry retrievedref = new DBRefEntry(sourceDb,
getSequenceVersion(), accession);
dna.addDBRef(retrievedref);
+ dna.setSourceDBRef(retrievedref);
// add map to indicate the sequence is a valid coordinate frame for the
// dbref
retrievedref.setMap(new Mapping(null, new int[] { 1, dna.getLength() },
new int[] { 1, dna.getLength() }, 1, 1));
+
+ /*
+ * transform EMBL Database refs to canonical form
+ */
if (dbRefs != null)
{
for (DBRefEntry dbref : dbRefs)
{
+ dbref.setSource(DBRefUtils.getCanonicalName(dbref.getSource()));
dna.addDBRef(dbref);
}
}
{
for (EmblFeature feature : features)
{
- if (feature.dbRefs != null)
- {
- for (DBRefEntry dbref : feature.dbRefs)
- {
- dna.addDBRef(dbref);
- }
- }
if (FeatureProperties.isCodingFeature(sourceDb, feature.getName()))
{
parseCodingFeature(feature, sourceDb, dna, peptides, matcher);
}
/**
+ * @param sourceDb
+ * @return
+ */
+ SequenceI makeSequence(String sourceDb)
+ {
+ SequenceI dna = new Sequence(sourceDb + "|" + accession,
+ sequence.getSequence());
+ return dna;
+ }
+
+ /**
* Extracts coding region and product from a CDS feature and properly decorate
* it with annotations.
*
* parent dna sequence for this record
* @param peptides
* list of protein product sequences for Embl entry
+ * @param matcher
+ * helper to match xrefs in already retrieved sequences
*/
void parseCodingFeature(EmblFeature feature, String sourceDb,
SequenceI dna, List<SequenceI> peptides, SequenceIdMatcher matcher)
{
boolean isEmblCdna = sourceDb.equals(DBRefSource.EMBLCDS);
- int[] exon = getCdsRanges(feature);
+ int[] exons = getCdsRanges(feature);
- String prseq = null;
- String prname = "";
- String prid = null;
+ String translation = null;
+ String proteinName = "";
+ String proteinId = null;
Map<String, String> vals = new Hashtable<String, String>();
/*
if (qname.equals("translation"))
{
// remove all spaces (precompiled String.replaceAll(" ", ""))
- prseq = SPACE_PATTERN.matcher(q.getValues()[0]).replaceAll("");
+ translation = SPACE_PATTERN.matcher(q.getValues()[0]).replaceAll("");
}
else if (qname.equals("protein_id"))
{
- prid = q.getValues()[0].trim();
+ proteinId = q.getValues()[0].trim();
}
else if (qname.equals("codon_start"))
{
else if (qname.equals("product"))
{
// sometimes name is returned e.g. for V00488
- prname = q.getValues()[0].trim();
+ proteinName = q.getValues()[0].trim();
}
else
{
}
}
- DBRefEntry protEMBLCDS = null;
- exon = MappingUtils.removeStartPositions(codonStart - 1, exon);
- boolean noProteinDbref = true;
+ DBRefEntry proteinToEmblProteinRef = null;
+ exons = MappingUtils.removeStartPositions(codonStart - 1, exons);
SequenceI product = null;
- Mapping map = null;
- if (prseq != null && prname != null && prid != null)
+ Mapping dnaToProteinMapping = null;
+ if (translation != null && proteinName != null && proteinId != null)
{
+ int translationLength = translation.length();
+
/*
* look for product in peptides list, if not found, add it
*/
- product = matcher.findIdMatch(prid);
+ product = matcher.findIdMatch(proteinId);
if (product == null)
{
- product = new Sequence(prid, prseq, 1, prseq.length());
- product.setDescription(((prname.length() == 0) ? "Protein Product from "
+ product = new Sequence(proteinId, translation, 1, translationLength);
+ product.setDescription(((proteinName.length() == 0) ? "Protein Product from "
+ sourceDb
- : prname));
+ : proteinName));
peptides.add(product);
matcher.add(product);
}
// we have everything - create the mapping and perhaps the protein
// sequence
- if (exon == null || exon.length == 0)
+ if (exons == null || exons.length == 0)
{
+ /*
+ * workaround until we handle dna location for CDS sequence
+ * e.g. location="X53828.1:60..1058" correctly
+ */
System.err
.println("Implementation Notice: EMBLCDS records not properly supported yet - Making up the CDNA region of this sequence... may be incorrect ("
+ sourceDb + ":" + getAccession() + ")");
- if (prseq.length() * 3 == (1 - codonStart + dna.getSequence().length))
+ if (translationLength * 3 == (1 - codonStart + dna.getSequence().length))
{
System.err
.println("Not allowing for additional stop codon at end of cDNA fragment... !");
- // this might occur for CDS sequences where no features are
- // marked.
- exon = new int[] { dna.getStart() + (codonStart - 1),
+ // this might occur for CDS sequences where no features are marked
+ exons = new int[] { dna.getStart() + (codonStart - 1),
dna.getEnd() };
- map = new Mapping(product, exon, new int[] { 1, prseq.length() },
- 3, 1);
+ dnaToProteinMapping = new Mapping(product, exons, new int[] { 1,
+ translationLength }, 3, 1);
}
- if ((prseq.length() + 1) * 3 == (1 - codonStart + dna.getSequence().length))
+ if ((translationLength + 1) * 3 == (1 - codonStart + dna
+ .getSequence().length))
{
System.err
.println("Allowing for additional stop codon at end of cDNA fragment... will probably cause an error in VAMSAs!");
- exon = new int[] { dna.getStart() + (codonStart - 1),
+ exons = new int[] { dna.getStart() + (codonStart - 1),
dna.getEnd() - 3 };
- map = new Mapping(product, exon, new int[] { 1, prseq.length() },
- 3, 1);
+ dnaToProteinMapping = new Mapping(product, exons, new int[] { 1,
+ translationLength }, 3, 1);
}
}
else
else
{
// final product length truncation check
- // TODO should from range include stop codon even if not in protein
- // in order to include stop codon in CDS sequence (as done for
- // Ensembl)?
- int[] cdsRanges = adjustForProteinLength(prseq.length(), exon);
- map = new Mapping(product, cdsRanges, new int[] { 1,
- prseq.length() }, 3, 1);
- // reconstruct the EMBLCDS entry
- // TODO: this is only necessary when there codon annotation is
- // complete (I think JBPNote)
- DBRefEntry pcdnaref = new DBRefEntry();
- pcdnaref.setAccessionId(prid);
- pcdnaref.setSource(DBRefSource.EMBLCDS);
- pcdnaref.setVersion(getSequenceVersion()); // same as parent EMBL
- // version.
- MapList mp = new MapList(new int[] { 1, prseq.length() },
- new int[] { 1 + (codonStart - 1),
- (codonStart - 1) + 3 * prseq.length() }, 1, 3);
- pcdnaref.setMap(new Mapping(mp));
+ int[] cdsRanges = adjustForProteinLength(translationLength, exons);
+ dnaToProteinMapping = new Mapping(product, cdsRanges, new int[] {
+ 1, translationLength }, 3, 1);
if (product != null)
{
- product.addDBRef(pcdnaref);
- protEMBLCDS = new DBRefEntry(pcdnaref);
- protEMBLCDS.setSource(DBRefSource.EMBLCDSProduct);
- product.addDBRef(protEMBLCDS);
+ /*
+ * make xref with mapping from protein to EMBL dna
+ */
+ DBRefEntry proteinToEmblRef = new DBRefEntry(DBRefSource.EMBL,
+ getSequenceVersion(), proteinId, new Mapping(
+ dnaToProteinMapping.getMap().getInverse()));
+ product.addDBRef(proteinToEmblRef);
+
+ /*
+ * make xref from protein to EMBLCDS; we assume here that the
+ * CDS sequence version is same as dna sequence (?!)
+ */
+ MapList proteinToCdsMapList = new MapList(new int[] { 1,
+ translationLength }, new int[] { 1 + (codonStart - 1),
+ (codonStart - 1) + 3 * translationLength }, 1, 3);
+ DBRefEntry proteinToEmblCdsRef = new DBRefEntry(
+ DBRefSource.EMBLCDS, getSequenceVersion(), proteinId,
+ new Mapping(proteinToCdsMapList));
+ product.addDBRef(proteinToEmblCdsRef);
+
+ /*
+ * make 'direct' xref from protein to EMBLCDSPROTEIN
+ */
+ proteinToEmblProteinRef = new DBRefEntry(proteinToEmblCdsRef);
+ proteinToEmblProteinRef.setSource(DBRefSource.EMBLCDSProduct);
+ proteinToEmblProteinRef.setMap(null);
+ product.addDBRef(proteinToEmblProteinRef);
}
}
}
- // add cds feature to dna seq - this may include the stop codon
- for (int xint = 0; exon != null && xint < exon.length; xint += 2)
+
+ /*
+ * add cds features to dna sequence
+ */
+ for (int xint = 0; exons != null && xint < exons.length; xint += 2)
{
- SequenceFeature sf = makeCdsFeature(exon, xint, prname, prid, vals,
- codonStart);
+ SequenceFeature sf = makeCdsFeature(exons, xint, proteinName,
+ proteinId, vals, codonStart);
sf.setType(feature.getName()); // "CDS"
sf.setEnaLocation(feature.getLocation());
sf.setFeatureGroup(sourceDb);
}
/*
- * add dbRefs to sequence, and mappings for Uniprot xrefs
+ * add feature dbRefs to sequence, and mappings for Uniprot xrefs
*/
+ boolean hasUniprotDbref = false;
if (feature.dbRefs != null)
{
boolean mappingUsed = false;
for (DBRefEntry ref : feature.dbRefs)
{
- ref.setSource(DBRefUtils.getCanonicalName(ref.getSource()));
- if (ref.getSource().equals(DBRefSource.UNIPROT))
+ /*
+ * ensure UniProtKB/Swiss-Prot converted to UNIPROT
+ */
+ String source = DBRefUtils.getCanonicalName(ref.getSource());
+ ref.setSource(source);
+ DBRefEntry proteinDbRef = new DBRefEntry(ref.getSource(), ref.getVersion(), ref
+ .getAccessionId());
+ if (source.equals(DBRefSource.UNIPROT))
{
String proteinSeqName = DBRefSource.UNIPROT + "|"
+ ref.getAccessionId();
- if (map != null && map.getTo() != null)
+ if (dnaToProteinMapping != null && dnaToProteinMapping.getTo() != null)
{
if (mappingUsed)
{
* two or more Uniprot xrefs for the same CDS -
* each needs a distinct Mapping (as to a different sequence)
*/
- map = new Mapping(map);
+ dnaToProteinMapping = new Mapping(dnaToProteinMapping);
}
mappingUsed = true;
/*
* try to locate the protein mapped to (possibly by a
- * previous CDS feature)
+ * previous CDS feature); if not found, construct it from
+ * the EMBL translation
*/
SequenceI proteinSeq = matcher.findIdMatch(proteinSeqName);
if (proteinSeq == null)
matcher.add(proteinSeq);
peptides.add(proteinSeq);
}
- map.setTo(proteinSeq);
- map.getTo().addDBRef(
- new DBRefEntry(ref.getSource(), ref.getVersion(), ref
- .getAccessionId()));
- ref.setMap(map);
+ dnaToProteinMapping.setTo(proteinSeq);
+ dnaToProteinMapping.setMappedFromId(proteinId);
+ proteinSeq.addDBRef(proteinDbRef);
+ proteinSeq.setSourceDBRef(proteinDbRef);
+ ref.setMap(dnaToProteinMapping);
}
- noProteinDbref = false;
+ hasUniprotDbref = true;
}
if (product != null)
{
- DBRefEntry pref = new DBRefEntry(ref.getSource(),
- ref.getVersion(), ref.getAccessionId());
+ /*
+ * copy feature dbref to our protein product
+ */
+ DBRefEntry pref = proteinDbRef;
pref.setMap(null); // reference is direct
product.addDBRef(pref);
// Add converse mapping reference
- if (map != null)
+ if (dnaToProteinMapping != null)
{
- Mapping pmap = new Mapping(dna, map.getMap().getInverse());
+ Mapping pmap = new Mapping(dna, dnaToProteinMapping.getMap()
+ .getInverse());
pref = new DBRefEntry(sourceDb, getSequenceVersion(),
this.getAccession());
pref.setMap(pmap);
- if (map.getTo() != null)
+ if (dnaToProteinMapping.getTo() != null)
{
- map.getTo().addDBRef(pref);
+ dnaToProteinMapping.getTo().addDBRef(pref);
}
}
}
dna.addDBRef(ref);
}
- if (noProteinDbref && product != null)
+ }
+
+ /*
+ * if we have a product (translation) but no explicit Uniprot dbref
+ * (example: EMBL AAFI02000057 protein_id EAL65544.1)
+ * then construct mappings to an assumed EMBLCDSPROTEIN accession
+ */
+ if (!hasUniprotDbref && product != null)
+ {
+ if (proteinToEmblProteinRef == null)
{
- // add protein coding reference to dna sequence so xref matches
- if (protEMBLCDS == null)
- {
- protEMBLCDS = new DBRefEntry();
- protEMBLCDS.setAccessionId(prid);
- protEMBLCDS.setSource(DBRefSource.EMBLCDSProduct);
- protEMBLCDS.setVersion(getSequenceVersion());
- protEMBLCDS
- .setMap(new Mapping(product, map.getMap().getInverse()));
- }
- product.addDBRef(protEMBLCDS);
+ // assuming CDSPROTEIN sequence version = dna version (?!)
+ proteinToEmblProteinRef = new DBRefEntry(
+ DBRefSource.EMBLCDSProduct, getSequenceVersion(), proteinId);
+ }
+ product.addDBRef(proteinToEmblProteinRef);
+ product.setSourceDBRef(proteinToEmblProteinRef);
- // Add converse mapping reference
- if (map != null)
- {
- Mapping pmap = new Mapping(product, protEMBLCDS.getMap().getMap()
- .getInverse());
- DBRefEntry ncMap = new DBRefEntry(protEMBLCDS);
- ncMap.setMap(pmap);
- if (map.getTo() != null)
- {
- dna.addDBRef(ncMap);
- }
- }
+ if (dnaToProteinMapping != null
+ && dnaToProteinMapping.getTo() != null)
+ {
+ DBRefEntry dnaToEmblProteinRef = new DBRefEntry(
+ DBRefSource.EMBLCDSProduct, getSequenceVersion(), proteinId);
+ dnaToEmblProteinRef.setMap(dnaToProteinMapping);
+ dnaToProteinMapping.setMappedFromId(proteinId);
+ dna.addDBRef(dnaToEmblProteinRef);
}
}
}
}
/**
- * truncate the last exon interval to the prlength'th codon
+ * Truncates (if necessary) the exon intervals to match 3 times the length of
+ * the protein; also accepts 3 bases longer (for stop codon not included in
+ * protein)
*
- * @param prlength
+ * @param proteinLength
* @param exon
- * @return new exon
+ * an array of [start, end, start, end...] intervals
+ * @return the same array (if unchanged) or a truncated copy
*/
- static int[] adjustForProteinLength(int prlength, int[] exon)
+ static int[] adjustForProteinLength(int proteinLength, int[] exon)
{
- if (prlength <= 0 || exon == null)
+ if (proteinLength <= 0 || exon == null)
{
return exon;
}
- int desiredCdsLength = prlength * 3;
+ int expectedCdsLength = proteinLength * 3;
int exonLength = MappingUtils.getLength(Arrays.asList(exon));
/*
- * assuming here exon might include stop codon in addition to protein codons
+ * if exon length matches protein, or is shorter, or longer by the
+ * length of a stop codon (3 bases), then leave it unchanged
*/
- if (desiredCdsLength == exonLength
- || desiredCdsLength == exonLength - 3)
+ if (expectedCdsLength >= exonLength
+ || expectedCdsLength == exonLength - 3)
{
return exon;
}
for (int x = 0; x < exon.length; x += 2)
{
cdspos += Math.abs(exon[x + 1] - exon[x]) + 1;
- if (desiredCdsLength <= cdspos)
+ if (expectedCdsLength <= cdspos)
{
// advanced beyond last codon.
sxpos = x;
- if (desiredCdsLength != cdspos)
+ if (expectedCdsLength != cdspos)
{
// System.err
// .println("Truncating final exon interval on region by "
*/
if (exon[x + 1] >= exon[x])
{
- endxon = exon[x + 1] - cdspos + desiredCdsLength;
+ endxon = exon[x + 1] - cdspos + expectedCdsLength;
}
else
{
- endxon = exon[x + 1] + cdspos - desiredCdsLength;
+ endxon = exon[x + 1] + cdspos - expectedCdsLength;
}
break;
}
import jalview.datamodel.SequenceI;
import jalview.io.gff.SequenceOntologyFactory;
import jalview.io.gff.SequenceOntologyI;
-import jalview.schemes.FeatureColourAdapter;
+import jalview.schemes.FeatureColour;
import jalview.schemes.FeatureSettingsAdapter;
import jalview.util.MapList;
{
if (so.isA(type, SequenceOntologyI.EXON))
{
- return new FeatureColourAdapter()
+ return new FeatureColour()
{
@Override
public boolean isColourByLabel()
}
if (so.isA(type, SequenceOntologyI.SEQUENCE_VARIANT))
{
- return new FeatureColourAdapter()
+ return new FeatureColour()
{
@Override
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.DBRefEntry;
-import jalview.datamodel.DBRefSource;
import jalview.datamodel.Mapping;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
for (DBRefEntry xref : xrefs)
{
seq.addDBRef(xref);
- /*
- * Save any Uniprot xref to be the reference for SIFTS mapping
- */
- if (DBRefSource.UNIPROT.equals(xref.getSource()))
- {
- seq.setSourceDBRef(xref);
- }
}
/*
DBRefEntry self = new DBRefEntry(getDbSource(),
getEnsemblDataVersion(), seq.getName());
seq.addDBRef(self);
+ seq.setSourceDBRef(self);
}
/**
if (ids.contains(name)
|| ids.contains(name.replace("ENSP", "ENST")))
{
- DBRefUtils.parseToDbRef(sq, getDbSource(),
+ DBRefEntry dbref = DBRefUtils.parseToDbRef(sq, getDbSource(),
getEnsemblDataVersion(), name);
+ sq.setSourceDBRef(dbref);
}
}
if (alignment == null)
import org.jmol.api.JmolViewer;
import org.jmol.c.CBK;
import org.jmol.script.T;
-import org.jmol.viewer.JC;
import org.jmol.viewer.Viewer;
public abstract class JalviewJmolBinding extends AAStructureBindingModel
public void closeViewer()
{
- viewer.acm.setModeMouse(JC.MOUSE_NONE);
// remove listeners for all structures in viewer
getSsm().removeStructureViewerListener(this, this.getPdbFile());
- // and shut down jmol
- viewer.evalStringQuiet("zap");
- viewer.setJmolStatusListener(null);
- viewer.dispose();
+ viewer.dispose();
lastCommand = null;
viewer = null;
releaseUIResources();
import jalview.io.FileParse;
import jalview.io.StructureFile;
import jalview.schemes.ResidueProperties;
-import jalview.structure.StructureViewSettings;
+import jalview.structure.StructureImportSettings;
import jalview.util.MessageManager;
import java.io.IOException;
if (getId() == null)
{
- setId(inFile.getName());
+ setId(safeName(getDataName()));
}
for (PDBChain chain : getChains())
{
prot.add(chainseq);
}
- if (StructureViewSettings.isPredictSecondaryStructure())
+ if (StructureImportSettings.isPredictSecondaryStructure())
{
createAnnotation(chainseq, chain, ms.at);
}
List<Atom> significantAtoms = new ArrayList<Atom>();
for (org.jmol.modelset.Atom atom : ms.at)
{
+ // System.out.println("Seq Id : " + atom.getSeqID());
+ // System.out.println("To String : " + atom.toString());
+ if (!StructureImportSettings.isProcessHETATMs() && atom.isHetero())
+ {
+ continue;
+ }
if (atom.getAtomName().equalsIgnoreCase("CA")
|| atom.getAtomName().equalsIgnoreCase("P"))
{
package jalview.fts.api;
+import java.util.Map;
+
import javax.swing.JTable;
/**
* @param isEnabled
*/
public void setNextPageButtonEnabled(boolean isEnabled);
+
+ /**
+ * The HashMap used to store user preferences for summary table columns,
+ * window size and position
+ *
+ * @return
+ */
+ public Map<String, Integer> getTempUserPrefs();
}
import jalview.fts.api.FTSDataColumnI;
import java.util.Collection;
+import java.util.Map;
import javax.swing.JTable;
import javax.swing.table.DefaultTableModel;
}
public static void configureTableColumn(JTable tbl_summary,
- Collection<FTSDataColumnI> wantedFields)
+ Collection<FTSDataColumnI> wantedFields,
+ Map<String, Integer> columnPrefs)
{
for (FTSDataColumnI wantedField : wantedFields)
{
wantedField.getMinWidth());
tbl_summary.getColumn(wantedField.getName()).setMaxWidth(
wantedField.getMaxWidth());
+ int prefedWidth = columnPrefs.get(wantedField.getName()) == null ? wantedField
+ .getPreferredWidth() : columnPrefs.get(wantedField
+ .getName());
tbl_summary.getColumn(wantedField.getName()).setPreferredWidth(
- wantedField.getPreferredWidth());
+ prefedWidth);
} catch (Exception e)
{
e.printStackTrace();
if (wantedField.getDataType().getDataTypeClass() == Double.class)
{
DecimalFormatTableCellRenderer dfr = new DecimalFormatTableCellRenderer(
- wantedField.getDataType().isFormtted(),
- wantedField.getDataType().getSignificantFigures());
+ wantedField.getDataType().isFormtted(), wantedField
+ .getDataType().getSignificantFigures());
tbl_summary.getColumn(wantedField.getName()).setCellRenderer(dfr);
}
else if (wantedField.getDataType().getDataTypeClass() == Integer.class)
{
DecimalFormatTableCellRenderer dfr = new DecimalFormatTableCellRenderer(
- wantedField.getDataType().isFormtted(),
- wantedField.getDataType().getSignificantFigures());
+ wantedField.getDataType().isFormtted(), wantedField
+ .getDataType().getSignificantFigures());
tbl_summary.getColumn(wantedField.getName()).setCellRenderer(dfr);
}
}
import javax.swing.event.ChangeListener;
import javax.swing.event.DocumentEvent;
import javax.swing.event.DocumentListener;
+import javax.swing.event.InternalFrameEvent;
import javax.swing.table.DefaultTableModel;
import javax.swing.table.TableColumn;
protected static final DecimalFormat totalNumberformatter = new DecimalFormat(
"###,###");
-
private JTable tbl_summary = new JTable()
{
private boolean inLayout;
&& !inLayout)
{
resizingColumn.setPreferredWidth(resizingColumn.getWidth());
+ String colHeader = resizingColumn.getHeaderValue().toString();
+ getTempUserPrefs().put(colHeader, resizingColumn.getWidth());
}
resizeAndRepaint();
}
*/
private void jbInit() throws Exception
{
+ Integer width = getTempUserPrefs().get("FTSPanel.width") == null ? 800
+ : getTempUserPrefs().get("FTSPanel.width");
+ Integer height = getTempUserPrefs().get("FTSPanel.height") == null ? 400
+ : getTempUserPrefs().get("FTSPanel.height");
lbl_warning.setVisible(false);
lbl_warning.setFont(new java.awt.Font("Verdana", 0, 12));
lbl_loading.setVisible(false);
}
}
});
- scrl_searchResult.setPreferredSize(new Dimension(800, 400));
+ scrl_searchResult.setPreferredSize(new Dimension(width, height));
cmb_searchTarget.setFont(new java.awt.Font("Verdana", 0, 12));
cmb_searchTarget.addActionListener(new ActionListener()
}
};
tabbedPane.addChangeListener(changeListener);
- tabbedPane.setPreferredSize(new Dimension(800, 400));
+ tabbedPane.setPreferredSize(new Dimension(width, height));
tabbedPane.add(searchTabTitle, scrl_searchResult);
tabbedPane.add(configureCols, new FTSDataColumnPreferences(
PreferenceSource.SEARCH_SUMMARY, getFTSRestClient()));
mainFrame.setVisible(true);
mainFrame.setContentPane(this);
mainFrame.setDefaultCloseOperation(JFrame.DISPOSE_ON_CLOSE);
- Desktop.addInternalFrame(mainFrame, getFTSFrameTitle(), 900, 500);
+ mainFrame
+ .addInternalFrameListener(new javax.swing.event.InternalFrameAdapter()
+ {
+ @Override
+ public void internalFrameClosing(InternalFrameEvent e)
+ {
+ closeAction();
+ }
+ });
+ mainFrame.setVisible(true);
+ mainFrame.setContentPane(this);
+ mainFrame.setDefaultCloseOperation(JFrame.DISPOSE_ON_CLOSE);
+ Integer x = getTempUserPrefs().get("FTSPanel.x");
+ Integer y = getTempUserPrefs().get("FTSPanel.y");
+ if (x != null && y != null)
+ {
+ mainFrame.setLocation(x, y);
+ }
+ Desktop.addInternalFrame(mainFrame, getFTSFrameTitle(), width, height);
}
+ protected void closeAction()
+ {
+ // System.out.println(">>>>>>>>>> closing internal frame!!!");
+ // System.out.println("width : " + this.getWidth());
+ // System.out.println("heigh : " + this.getHeight());
+ // System.out.println("x : " + mainFrame.getX());
+ // System.out.println("y : " + mainFrame.getY());
+ getTempUserPrefs().put("FTSPanel.width", this.getWidth());
+ getTempUserPrefs().put("FTSPanel.height", pnl_results.getHeight());
+ getTempUserPrefs().put("FTSPanel.x", mainFrame.getX());
+ getTempUserPrefs().put("FTSPanel.y", mainFrame.getY());
+ mainFrame.dispose();
+ }
public class DeferredTextInputListener implements DocumentListener
{
private final Timer swingTimer;
protected void btn_back_ActionPerformed()
{
- mainFrame.dispose();
+ closeAction();
new SequenceFetcher(progressIdicator);
}
protected void btn_cancel_ActionPerformed()
{
- mainFrame.dispose();
+ closeAction();
}
/**
import jalview.gui.SequenceFetcher;
import jalview.util.MessageManager;
+import java.util.HashMap;
import java.util.HashSet;
+import java.util.Map;
@SuppressWarnings("serial")
public class PDBFTSPanel extends GFTSPanel
private String ftsFrameTitle = defaultFTSFrameTitle;
+ private static Map<String, Integer> tempUserPrefs = new HashMap<String, Integer>();
+
public PDBFTSPanel(SequenceFetcher seqFetcher)
{
pageLimit = PDBFTSRestClient.getInstance().getDefaultResponsePageSize();
FTSRestResponse.getTableModel(request,
resultList.getSearchSummary()));
FTSRestResponse.configureTableColumn(getResultTable(),
- wantedFields);
+ wantedFields, tempUserPrefs);
getResultTable().setVisible(true);
}
return true;
}
+ @Override
+ public Map<String, Integer> getTempUserPrefs()
+ {
+ return tempUserPrefs;
+ }
+
}
import jalview.gui.SequenceFetcher;
import jalview.util.MessageManager;
+import java.util.HashMap;
import java.util.HashSet;
+import java.util.Map;
@SuppressWarnings("serial")
public class UniprotFTSPanel extends GFTSPanel
private String ftsFrameTitle = defaultFTSFrameTitle;
-
+ private static Map<String, Integer> tempUserPrefs = new HashMap<String, Integer>();
public UniprotFTSPanel(SequenceFetcher seqFetcher)
{
FTSRestResponse.getTableModel(request,
resultList.getSearchSummary()));
FTSRestResponse.configureTableColumn(getResultTable(),
- wantedFields);
+ wantedFields, tempUserPrefs);
getResultTable().setVisible(true);
}
return ftsFrameTitle;
}
+ @Override
+ public Map<String, Integer> getTempUserPrefs()
+ {
+ return tempUserPrefs;
+ }
+
}
}
/**
- * Searches selected sequences for xRef products and builds the Show
- * Cross-References menu (formerly called Show Products)
+ * Searches the alignment sequences for xRefs and builds the Show
+ * Cross-References menu (formerly called Show Products), with database
+ * sources for which cross-references are found (protein sources for a
+ * nucleotide alignment and vice versa)
*
- * @return true if Show Cross-references menu should be enabled.
+ * @return true if Show Cross-references menu should be enabled
*/
public boolean canShowProducts()
{
- SequenceI[] selection = viewport.getSequenceSelection();
+ SequenceI[] seqs = viewport.getAlignment().getSequencesArray();
AlignmentI dataset = viewport.getAlignment().getDataset();
boolean showp = false;
try
{
showProducts.removeAll();
final boolean dna = viewport.getAlignment().isNucleotide();
- String[] ptypes = (selection == null || selection.length == 0) ? null
- : CrossRef.findSequenceXrefTypes(dna, selection, dataset);
+ List<String> ptypes = (seqs == null || seqs.length == 0) ? null
+ : new CrossRef(seqs, dataset)
+ .findXrefSourcesForSequences(dna);
- for (int t = 0; ptypes != null && t < ptypes.length; t++)
+ for (final String source : ptypes)
{
showp = true;
final AlignFrame af = this;
- final String source = ptypes[t];
- JMenuItem xtype = new JMenuItem(ptypes[t]);
+ JMenuItem xtype = new JMenuItem(source);
xtype.addActionListener(new ActionListener()
{
-
@Override
public void actionPerformed(ActionEvent e)
{
showProductsFor(af.viewport.getSequenceSelection(), dna, source);
}
-
});
showProducts.add(xtype);
}
showProducts.setEnabled(showp);
} catch (Exception e)
{
- jalview.bin.Cache.log
+ Cache.log
.warn("canShowProducts threw an exception - please report to help@jalview.org",
e);
return false;
* @param source
* the database to show cross-references for
*/
- protected void showProductsFor(final SequenceI[] sel, final boolean dna,
- final String source)
+ protected void showProductsFor(final SequenceI[] sel,
+ final boolean _odna, final String source)
{
Runnable foo = new Runnable()
{
{
AlignmentI alignment = AlignFrame.this.getViewport()
.getAlignment();
- AlignmentI xrefs = CrossRef.findXrefSequences(sel, dna, source,
- alignment);
- if (xrefs != null)
+ AlignmentI dataset = alignment.getDataset() == null ? alignment
+ : alignment.getDataset();
+ boolean dna = alignment.isNucleotide();
+ if (_odna != dna)
{
- /*
- * get display scheme (if any) to apply to features
- */
- FeatureSettingsModelI featureColourScheme = new SequenceFetcher()
- .getFeatureColourScheme(source);
-
- AlignmentI al = makeCrossReferencesAlignment(
- alignment.getDataset(), xrefs);
+ System.err
+ .println("Conflict: showProducts for alignment originally "
+ + "thought to be "
+ + (_odna ? "DNA" : "Protein")
+ + " now searching for "
+ + (dna ? "DNA" : "Protein") + " Context.");
+ }
+ AlignmentI xrefs = new CrossRef(sel, dataset).findXrefSequences(
+ source, dna);
+ if (xrefs == null)
+ {
+ return;
+ }
+ /*
+ * get display scheme (if any) to apply to features
+ */
+ FeatureSettingsModelI featureColourScheme = new SequenceFetcher()
+ .getFeatureColourScheme(source);
- AlignFrame newFrame = new AlignFrame(al, DEFAULT_WIDTH,
- DEFAULT_HEIGHT);
- if (Cache.getDefault("HIDE_INTRONS", true))
- {
- newFrame.hideFeatureColumns(SequenceOntologyI.EXON, false);
- }
- String newtitle = String.format("%s %s %s",
- MessageManager.getString(dna ? "label.proteins"
- : "label.nucleotides"), MessageManager
- .getString("label.for"), getTitle());
- newFrame.setTitle(newtitle);
+ AlignmentI xrefsAlignment = makeCrossReferencesAlignment(dataset,
+ xrefs);
+ if (!dna)
+ {
+ xrefsAlignment = AlignmentUtils.makeCdsAlignment(
+ xrefsAlignment.getSequencesArray(), dataset, sel);
+ xrefsAlignment.alignAs(alignment);
+ }
- if (!Cache.getDefault(Preferences.ENABLE_SPLIT_FRAME, true))
- {
- /*
- * split frame display is turned off in preferences file
- */
- Desktop.addInternalFrame(newFrame, newtitle, DEFAULT_WIDTH,
- DEFAULT_HEIGHT);
- return; // via finally clause
- }
+ /*
+ * If we are opening a splitframe, make a copy of this alignment (sharing the same dataset
+ * sequences). If we are DNA, drop introns and update mappings
+ */
+ AlignmentI copyAlignment = null;
- /*
- * Make a copy of this alignment (sharing the same dataset
- * sequences). If we are DNA, drop introns and update mappings
- */
- AlignmentI copyAlignment = null;
- final SequenceI[] sequenceSelection = AlignFrame.this.viewport
- .getSequenceSelection();
- List<AlignedCodonFrame> cf = xrefs.getCodonFrames();
+ if (Cache.getDefault(Preferences.ENABLE_SPLIT_FRAME, true))
+ {
boolean copyAlignmentIsAligned = false;
if (dna)
{
- copyAlignment = AlignmentUtils.makeCdsAlignment(
- sequenceSelection, cf, alignment);
+ copyAlignment = AlignmentUtils.makeCdsAlignment(sel, dataset,
+ xrefsAlignment.getSequencesArray());
if (copyAlignment.getHeight() == 0)
{
System.err.println("Failed to make CDS alignment");
}
- al.getCodonFrames().clear();
- al.addCodonFrames(copyAlignment.getCodonFrames());
- al.addCodonFrames(cf);
/*
* pending getting Embl transcripts to 'align',
}
else
{
- copyAlignment = AlignmentUtils.makeCopyAlignment(
- sequenceSelection, xrefs.getSequencesArray());
- copyAlignment.addCodonFrames(cf);
- al.addCodonFrames(copyAlignment.getCodonFrames());
- al.addCodonFrames(cf);
+ copyAlignment = AlignmentUtils.makeCopyAlignment(sel,
+ xrefs.getSequencesArray(), dataset);
}
copyAlignment.setGapCharacter(AlignFrame.this.viewport
.getGapCharacter());
StructureSelectionManager ssm = StructureSelectionManager
.getStructureSelectionManager(Desktop.instance);
- ssm.registerMappings(cf);
+
+ /*
+ * register any new mappings for sequence mouseover etc
+ * (will not duplicate any previously registered mappings)
+ */
+ ssm.registerMappings(dataset.getCodonFrames());
if (copyAlignment.getHeight() <= 0)
{
*/
if (dna && copyAlignmentIsAligned)
{
- al.alignAs(copyAlignment);
+ xrefsAlignment.alignAs(copyAlignment);
}
else
{
* align cdna to protein - currently only if
* fetching and aligning Ensembl transcripts!
*/
- if (DBRefSource.ENSEMBL.equalsIgnoreCase(source))
+ // TODO: generalise for other sources of locus/transcript/cds data
+ if (dna && DBRefSource.ENSEMBL.equalsIgnoreCase(source))
{
- copyAlignment.alignAs(al);
+ copyAlignment.alignAs(xrefsAlignment);
}
}
+ }
+ /*
+ * build AlignFrame(s) according to available alignment data
+ */
+ AlignFrame newFrame = new AlignFrame(xrefsAlignment,
+ DEFAULT_WIDTH, DEFAULT_HEIGHT);
+ if (Cache.getDefault("HIDE_INTRONS", true))
+ {
+ newFrame.hideFeatureColumns(SequenceOntologyI.EXON, false);
+ }
+ String newtitle = String.format("%s %s %s", MessageManager
+ .getString(dna ? "label.proteins" : "label.nucleotides"),
+ MessageManager.getString("label.for"), getTitle());
+ newFrame.setTitle(newtitle);
- AlignFrame copyThis = new AlignFrame(copyAlignment,
- AlignFrame.DEFAULT_WIDTH, AlignFrame.DEFAULT_HEIGHT);
- copyThis.setTitle(AlignFrame.this.getTitle());
-
- boolean showSequenceFeatures = viewport
- .isShowSequenceFeatures();
- newFrame.setShowSeqFeatures(showSequenceFeatures);
- copyThis.setShowSeqFeatures(showSequenceFeatures);
- FeatureRenderer myFeatureStyling = alignPanel.getSeqPanel().seqCanvas
- .getFeatureRenderer();
-
- /*
- * copy feature rendering settings to split frame
- */
- newFrame.alignPanel.getSeqPanel().seqCanvas
- .getFeatureRenderer()
- .transferSettings(myFeatureStyling);
- copyThis.alignPanel.getSeqPanel().seqCanvas
- .getFeatureRenderer()
- .transferSettings(myFeatureStyling);
-
+ if (copyAlignment == null)
+ {
/*
- * apply 'database source' feature configuration
- * if any was found
+ * split frame display is turned off in preferences file
*/
- // TODO is this the feature colouring for the original
- // alignment or the fetched xrefs? either could be Ensembl
- newFrame.getViewport().applyFeaturesStyle(featureColourScheme);
- copyThis.getViewport().applyFeaturesStyle(featureColourScheme);
-
- SplitFrame sf = new SplitFrame(dna ? copyThis : newFrame,
- dna ? newFrame : copyThis);
- newFrame.setVisible(true);
- copyThis.setVisible(true);
- String linkedTitle = MessageManager
- .getString("label.linked_view_title");
- Desktop.addInternalFrame(sf, linkedTitle, -1, -1);
- sf.adjustDivider();
+ Desktop.addInternalFrame(newFrame, newtitle, DEFAULT_WIDTH,
+ DEFAULT_HEIGHT);
+ return; // via finally clause
}
- } catch (Exception e)
- {
- Cache.log.error("Exception when finding crossreferences", e);
+ AlignFrame copyThis = new AlignFrame(copyAlignment,
+ AlignFrame.DEFAULT_WIDTH, AlignFrame.DEFAULT_HEIGHT);
+ copyThis.setTitle(AlignFrame.this.getTitle());
+
+ boolean showSequenceFeatures = viewport.isShowSequenceFeatures();
+ newFrame.setShowSeqFeatures(showSequenceFeatures);
+ copyThis.setShowSeqFeatures(showSequenceFeatures);
+ FeatureRenderer myFeatureStyling = alignPanel.getSeqPanel().seqCanvas
+ .getFeatureRenderer();
+
+ /*
+ * copy feature rendering settings to split frame
+ */
+ newFrame.alignPanel.getSeqPanel().seqCanvas.getFeatureRenderer()
+ .transferSettings(myFeatureStyling);
+ copyThis.alignPanel.getSeqPanel().seqCanvas.getFeatureRenderer()
+ .transferSettings(myFeatureStyling);
+
+ /*
+ * apply 'database source' feature configuration
+ * if any was found
+ */
+ // TODO is this the feature colouring for the original
+ // alignment or the fetched xrefs? either could be Ensembl
+ newFrame.getViewport().applyFeaturesStyle(featureColourScheme);
+ copyThis.getViewport().applyFeaturesStyle(featureColourScheme);
+
+ SplitFrame sf = new SplitFrame(dna ? copyThis : newFrame,
+ dna ? newFrame : copyThis);
+ newFrame.setVisible(true);
+ copyThis.setVisible(true);
+ String linkedTitle = MessageManager
+ .getString("label.linked_view_title");
+ Desktop.addInternalFrame(sf, linkedTitle, -1, -1);
+ sf.adjustDivider();
} catch (OutOfMemoryError e)
{
new OOMWarning("whilst fetching crossreferences", e);
}
/**
- * Makes an alignment containing the given sequences. If this is of the
- * same type as the given dataset (nucleotide/protein), then the new
- * alignment shares the same dataset, and its dataset sequences are added
- * to it. Otherwise a new dataset sequence is created for the
- * cross-references.
+ * Makes an alignment containing the given sequences, and adds them to the
+ * given dataset, which is also set as the dataset for the new alignment
+ *
+ * TODO: refactor to DatasetI method
*
* @param dataset
* @param seqs
protected AlignmentI makeCrossReferencesAlignment(AlignmentI dataset,
AlignmentI seqs)
{
- boolean sameType = dataset.isNucleotide() == seqs.isNucleotide();
-
SequenceI[] sprods = new SequenceI[seqs.getHeight()];
for (int s = 0; s < sprods.length; s++)
{
sprods[s] = (seqs.getSequenceAt(s)).deriveSequence();
- if (sameType)
+ if (dataset.getSequences() == null
+ || !dataset.getSequences().contains(
+ sprods[s].getDatasetSequence()))
{
- if (dataset.getSequences() == null
- || !dataset.getSequences().contains(
- sprods[s].getDatasetSequence()))
- {
- dataset.addSequence(sprods[s].getDatasetSequence());
- }
+ dataset.addSequence(sprods[s].getDatasetSequence());
}
sprods[s].updatePDBIds();
}
Alignment al = new Alignment(sprods);
- if (sameType)
- {
- al.setDataset((Alignment) dataset);
- }
- else
- {
- al.createDatasetAlignment();
- }
+ al.setDataset(dataset);
return al;
}
protected void setAnnotationsVisibility(boolean visible,
boolean forSequences, boolean forAlignment)
{
- for (AlignmentAnnotation aa : alignPanel.getAlignment()
- .getAlignmentAnnotation())
+ AlignmentAnnotation[] anns = alignPanel.getAlignment()
+ .getAlignmentAnnotation();
+ if (anns == null)
+ {
+ return;
+ }
+ for (AlignmentAnnotation aa : anns)
{
/*
* don't display non-positional annotations on an alignment
*/
package jalview.gui;
+import jalview.api.FeatureColourI;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.SequenceI;
import jalview.io.AnnotationFile;
.getString("label.no_features_on_alignment");
if (features)
{
+ Map<String, FeatureColourI> displayedFeatureColours = ap
+ .getFeatureRenderer().getDisplayedFeatureCols();
FeaturesFile formatter = new FeaturesFile();
SequenceI[] sequences = ap.av.getAlignment().getSequencesArray();
- Map<String, Object> featureColours = ap.getFeatureRenderer()
+ Map<String, FeatureColourI> featureColours = ap.getFeatureRenderer()
.getDisplayedFeatureCols();
boolean includeNonPositional = ap.av.isShowNPFeats();
if (GFFFormat.isSelected())
{
+ text = new FeaturesFile().printGffFormat(ap.av.getAlignment()
+ .getDataset().getSequencesArray(), displayedFeatureColours,
+ true, ap.av.isShowNPFeats());
text = formatter.printGffFormat(sequences, featureColours, true,
includeNonPositional);
}
else
{
+ text = new FeaturesFile().printJalviewFormat(ap.av.getAlignment()
+ .getDataset().getSequencesArray(), displayedFeatureColours, true, ap.av.isShowNPFeats()); // ap.av.featuresDisplayed);
text = formatter.printJalviewFormat(sequences, featureColours,
true, includeNonPositional);
}
import java.awt.event.ActionListener;
import java.awt.event.FocusEvent;
import java.awt.event.FocusListener;
+import java.awt.event.KeyEvent;
import java.awt.event.MouseAdapter;
import java.awt.event.MouseEvent;
import java.awt.event.MouseListener;
import java.util.concurrent.Executors;
import java.util.concurrent.Semaphore;
+import javax.swing.AbstractAction;
import javax.swing.DefaultDesktopManager;
import javax.swing.DesktopManager;
import javax.swing.JButton;
import javax.swing.JPanel;
import javax.swing.JPopupMenu;
import javax.swing.JProgressBar;
+import javax.swing.KeyStroke;
import javax.swing.SwingUtilities;
import javax.swing.event.HyperlinkEvent;
import javax.swing.event.HyperlinkEvent.EventType;
dialogExecutor.shutdownNow();
}
closeAll_actionPerformed(null);
+
+ if (groovyConsole != null)
+ {
+ // suppress a possible repeat prompt to save script
+ groovyConsole.setDirty(false);
+ groovyConsole.exit();
+ }
System.exit(0);
}
*/
void openGroovyConsole()
{
- groovyConsole = new groovy.ui.Console();
+ if (groovyConsole == null)
+ {
+ groovyConsole = new groovy.ui.Console();
+ groovyConsole.setVariable("Jalview", this);
+ groovyConsole.run();
- /*
- * bind groovy variable 'Jalview' to the Desktop object
- */
- groovyConsole.setVariable("Jalview", this);
+ /*
+ * We allow only one console at a time, so that AlignFrame menu option
+ * 'Calculate | Run Groovy script' is unambiguous.
+ * Disable 'Groovy Console', and enable 'Run script', when the console is
+ * opened, and the reverse when it is closed
+ */
+ Window window = (Window) groovyConsole.getFrame();
+ window.addWindowListener(new WindowAdapter()
+ {
+ @Override
+ public void windowClosed(WindowEvent e)
+ {
+ /*
+ * rebind CMD-Q from Groovy Console to Jalview Quit
+ */
+ addQuitHandler();
+ enableExecuteGroovy(false);
+ }
+ });
+ }
/*
- * start the console
+ * show Groovy console window (after close and reopen)
*/
- groovyConsole.run();
+ ((Window) groovyConsole.getFrame()).setVisible(true);
/*
- * Allow only one console at a time, so that the AlignFrame menu option
- * 'Calculate | Run Groovy script' is unambiguous.
- * Disable 'new console', and enable 'Run script', when the console is
- * opened, and the reverse when it is closed
+ * if we got this far, enable 'Run Groovy' in AlignFrame menus
+ * and disable opening a second console
*/
- Window window = (Window) groovyConsole.getFrame();
- window.addWindowListener(new WindowAdapter()
+ enableExecuteGroovy(true);
+ }
+
+ /**
+ * Bind Ctrl/Cmd-Q to Quit - for reset as Groovy Console takes over this
+ * binding when opened
+ */
+ protected void addQuitHandler()
+ {
+ getRootPane().getInputMap(JComponent.WHEN_IN_FOCUSED_WINDOW).put(
+ KeyStroke.getKeyStroke(KeyEvent.VK_Q, Toolkit
+ .getDefaultToolkit().getMenuShortcutKeyMask()),
+ "Quit");
+ getRootPane().getActionMap().put("Quit", new AbstractAction()
{
@Override
- public void windowClosed(WindowEvent e)
+ public void actionPerformed(ActionEvent e)
{
- enableExecuteGroovy(false);
+ quit();
}
});
-
- /*
- * if we got this far, enable 'Run Groovy' in AlignFrame menus
- * and disable opening a second console
- */
- enableExecuteGroovy(true);
}
/**
*/
package jalview.gui;
+import jalview.api.FeatureColourI;
import jalview.datamodel.GraphLine;
-import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
import jalview.util.MessageManager;
import java.awt.BorderLayout;
import java.awt.event.ActionListener;
import java.awt.event.MouseAdapter;
import java.awt.event.MouseEvent;
-import java.util.Hashtable;
import javax.swing.BorderFactory;
import javax.swing.JCheckBox;
// FeatureSettings fs;
FeatureRenderer fr;
- private GraduatedColor cs;
+ private FeatureColourI cs;
- private Object oldcs;
+ private FeatureColourI oldcs;
/**
*
* @return the last colour setting selected by user - either oldcs (which may
* be a java.awt.Color) or the new GraduatedColor
*/
- public Object getLastColour()
+ public FeatureColourI getLastColour()
{
if (cs == null)
{
return cs;
}
- Hashtable oldgroupColours;
-
AlignmentPanel ap;
boolean adjusting = false;
}
});
- float mm[] = ((float[][]) fr.getMinMax().get(type))[0];
+ float mm[] = fr.getMinMax().get(type)[0];
min = mm[0];
max = mm[1];
scaleFactor = (max == min) ? 1f : 100f / (max - min);
oldcs = fr.getFeatureColours().get(type);
- if (oldcs instanceof GraduatedColor)
+ if (!oldcs.isSimpleColour())
{
- if (((GraduatedColor) oldcs).isAutoScale())
+ if (oldcs.isAutoScaled())
{
// update the scale
- cs = new GraduatedColor((GraduatedColor) oldcs, min, max);
+ cs = new FeatureColour((FeatureColour) oldcs, min, max);
}
else
{
- cs = new GraduatedColor((GraduatedColor) oldcs);
+ cs = new FeatureColour((FeatureColour) oldcs);
}
}
else
{
// promote original color to a graduated color
- Color bl = Color.black;
- if (oldcs instanceof Color)
+ Color bl = oldcs.getColour();
+ if (bl == null)
{
- bl = (Color) oldcs;
+ bl = Color.BLACK;
}
// original colour becomes the maximum colour
- cs = new GraduatedColor(Color.white, bl, mm[0], mm[1]);
+ cs = new FeatureColour(Color.white, bl, mm[0], mm[1]);
cs.setColourByLabel(false);
}
- minColour.setBackground(oldminColour = cs.getMinColor());
- maxColour.setBackground(oldmaxColour = cs.getMaxColor());
+ minColour.setBackground(oldminColour = cs.getMinColour());
+ maxColour.setBackground(oldmaxColour = cs.getMaxColour());
adjusting = true;
try
{
}
// update the gui from threshold state
- thresholdIsMin.setSelected(!cs.isAutoScale());
+ thresholdIsMin.setSelected(!cs.isAutoScaled());
colourByLabel.setSelected(cs.isColourByLabel());
- if (cs.getThreshType() != AnnotationColourGradient.NO_THRESHOLD)
+ if (cs.hasThreshold())
{
// initialise threshold slider and selector
- threshold
- .setSelectedIndex(cs.getThreshType() == AnnotationColourGradient.ABOVE_THRESHOLD ? 1
- : 2);
+ threshold.setSelectedIndex(cs.isAboveThreshold() ? 1 : 2);
slider.setEnabled(true);
thresholdValue.setEnabled(true);
- threshline = new jalview.datamodel.GraphLine((max - min) / 2f,
- "Threshold", Color.black);
+ threshline = new GraphLine((max - min) / 2f, "Threshold", Color.black);
}
return;
}
- int aboveThreshold = AnnotationColourGradient.NO_THRESHOLD;
+ boolean aboveThreshold = false;
+ boolean belowThreshold = false;
if (threshold.getSelectedIndex() == 1)
{
- aboveThreshold = AnnotationColourGradient.ABOVE_THRESHOLD;
+ aboveThreshold = true;
}
else if (threshold.getSelectedIndex() == 2)
{
- aboveThreshold = AnnotationColourGradient.BELOW_THRESHOLD;
+ belowThreshold = true;
}
+ boolean hasThreshold = aboveThreshold || belowThreshold;
slider.setEnabled(true);
thresholdValue.setEnabled(true);
- GraduatedColor acg;
+ FeatureColourI acg;
if (cs.isColourByLabel())
{
- acg = new GraduatedColor(oldminColour, oldmaxColour, min, max);
+ acg = new FeatureColour(oldminColour, oldmaxColour, min, max);
}
else
{
- acg = new GraduatedColor(oldminColour = minColour.getBackground(),
+ acg = new FeatureColour(oldminColour = minColour.getBackground(),
oldmaxColour = maxColour.getBackground(), min, max);
}
- if (aboveThreshold == AnnotationColourGradient.NO_THRESHOLD)
+ if (!hasThreshold)
{
slider.setEnabled(false);
thresholdValue.setEnabled(false);
thresholdValue.setText("");
thresholdIsMin.setEnabled(false);
}
- else if (aboveThreshold != AnnotationColourGradient.NO_THRESHOLD
- && threshline == null)
+ else if (threshline == null)
{
// todo visual indication of feature threshold
- threshline = new jalview.datamodel.GraphLine((max - min) / 2f,
- "Threshold", Color.black);
+ threshline = new GraphLine((max - min) / 2f, "Threshold", Color.black);
}
- if (aboveThreshold != AnnotationColourGradient.NO_THRESHOLD)
+ if (hasThreshold)
{
adjusting = true;
- acg.setThresh(threshline.value);
+ acg.setThreshold(threshline.value);
float range = (max - min) * scaleFactor;
adjusting = false;
}
- acg.setThreshType(aboveThreshold);
- if (thresholdIsMin.isSelected()
- && aboveThreshold != AnnotationColourGradient.NO_THRESHOLD)
+ acg.setAboveThreshold(aboveThreshold);
+ acg.setBelowThreshold(belowThreshold);
+ if (thresholdIsMin.isSelected() && hasThreshold)
{
acg.setAutoScaled(false);
- if (aboveThreshold == AnnotationColourGradient.ABOVE_THRESHOLD)
+ if (aboveThreshold)
{
- acg = new GraduatedColor(acg, threshline.value, max);
+ acg = new FeatureColour((FeatureColour) acg, threshline.value, max);
}
else
{
- acg = new GraduatedColor(acg, min, threshline.value);
+ acg = new FeatureColour((FeatureColour) acg, min, threshline.value);
}
}
else
public void valueChanged()
{
threshline.value = slider.getValue() / scaleFactor;
- cs.setThresh(threshline.value);
+ cs.setThreshold(threshline.value);
changeColour();
ap.paintAlignment(false);
}
*/
package jalview.gui;
+import jalview.api.FeatureColourI;
import jalview.datamodel.SearchResults;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
+import jalview.schemes.UserColourScheme;
import jalview.util.MessageManager;
import java.awt.BorderLayout;
static String lastDescriptionAdded;
- Object oldcol, fcol;
+ FeatureColourI oldcol, fcol;
int featureIndex = 0;
@Override
public void mousePressed(MouseEvent evt)
{
- if (fcol instanceof Color)
+ if (fcol.isSimpleColour())
{
Color col = JColorChooser.showDialog(Desktop.desktop,
MessageManager.getString("label.select_feature_colour"),
- ((Color) fcol));
+ fcol.getColour());
if (col != null)
{
- fcol = col;
- updateColourButton(bigPanel, colour, col);
+ fcol = new FeatureColour(col);
+ updateColourButton(bigPanel, colour, new FeatureColour(col));
}
}
else
{
-
if (fcc == null)
{
final String type = features[featureIndex].getType();
ap.getSeqPanel().seqCanvas.highlightSearchResults(highlight);
}
- Object col = getFeatureStyle(name.getText());
+ FeatureColourI col = getFeatureStyle(name.getText());
if (col == null)
{
- col = new jalview.schemes.UserColourScheme()
- .createColourFromName(name.getText());
+ col = new FeatureColour(UserColourScheme
+ .createColourFromName(name.getText()));
}
oldcol = fcol = col;
updateColourButton(bigPanel, colour, col);
*
* @param bigPanel
* @param col
- * @param col2
+ * @param col
*/
protected void updateColourButton(JPanel bigPanel, JLabel colour,
- Object col2)
+ FeatureColourI col)
{
colour.removeAll();
colour.setIcon(null);
colour.setToolTipText(null);
colour.setText("");
- if (col2 instanceof Color)
+ if (col.isSimpleColour())
{
- colour.setBackground((Color) col2);
+ colour.setBackground(col.getColour());
}
else
{
colour.setBackground(bigPanel.getBackground());
colour.setForeground(Color.black);
- FeatureSettings.renderGraduatedColor(colour, (GraduatedColor) col2);
- // colour.setForeground(colour.getBackground());
+ FeatureSettings.renderGraduatedColor(colour, col);
}
}
*/
package jalview.gui;
+import jalview.api.FeatureColourI;
import jalview.api.FeatureSettingsControllerI;
import jalview.bin.Cache;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.gui.Help.HelpId;
import jalview.io.JalviewFileChooser;
-import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
+import jalview.schemabinding.version2.JalviewUserColours;
+import jalview.schemes.FeatureColour;
import jalview.util.Format;
import jalview.util.MessageManager;
+import jalview.util.Platform;
import jalview.util.QuickSort;
import jalview.viewmodel.AlignmentViewport;
import jalview.ws.dbsources.das.api.jalviewSourceI;
table.setDefaultEditor(Color.class, new ColorEditor(this));
- table.setDefaultEditor(GraduatedColor.class, new ColorEditor(this));
- table.setDefaultRenderer(GraduatedColor.class, new ColorRenderer());
+ table.setDefaultEditor(FeatureColour.class, new ColorEditor(this));
+ table.setDefaultRenderer(FeatureColour.class, new ColorRenderer());
table.setSelectionMode(ListSelectionModel.SINGLE_SELECTION);
table.addMouseListener(new MouseAdapter()
public void mousePressed(MouseEvent evt)
{
selectedRow = table.rowAtPoint(evt.getPoint());
- if (evt.isPopupTrigger())
+ if (SwingUtilities.isRightMouseButton(evt))
{
popupSort(selectedRow, (String) table.getValueAt(selectedRow, 0),
table.getValueAt(selectedRow, 1), fr.getMinMax(),
frame = new JInternalFrame();
frame.setContentPane(this);
- if (new jalview.util.Platform().isAMac())
+ if (Platform.isAMac())
{
Desktop.addInternalFrame(frame,
MessageManager.getString("label.sequence_feature_settings"),
final Object typeCol, final Map<String, float[][]> minmax, int x,
int y)
{
+ final FeatureColourI featureColour = (FeatureColourI) typeCol;
+
JPopupMenu men = new JPopupMenu(MessageManager.formatMessage(
"label.settings_for_param", new String[] { type }));
JMenuItem scr = new JMenuItem(
// positional features
final JCheckBoxMenuItem mxcol = new JCheckBoxMenuItem(
"Graduated Colour");
- mxcol.setSelected(!(typeCol instanceof Color));
+ mxcol.setSelected(!featureColour.isSimpleColour());
men.add(mxcol);
mxcol.addActionListener(new ActionListener()
{
{
if (e.getSource() == mxcol)
{
- if (typeCol instanceof Color)
+ if (featureColour.isSimpleColour())
{
FeatureColourChooser fc = new FeatureColourChooser(me.fr,
type);
"Select new Colour", true, // modal
colorChooser, this, // OK button handler
null); // no CANCEL button handler
- colorChooser.setColor(((GraduatedColor) typeCol)
- .getMaxColor());
+ colorChooser.setColor(featureColour.getMaxColour());
dialog.setVisible(true);
}
}
/**
* contains a float[3] for each feature type string. created by setTableData
*/
- Hashtable typeWidth = null;
+ Map<String, float[]> typeWidth = null;
@Override
synchronized public void discoverAllFeatureData()
{
- Vector allFeatures = new Vector();
- Vector allGroups = new Vector();
+ Vector<String> allFeatures = new Vector<String>();
+ Vector<String> allGroups = new Vector<String>();
SequenceFeature[] tmpfeatures;
String group;
for (int i = 0; i < af.getViewport().getAlignment().getHeight(); i++)
return;
}
resettingTable = true;
- typeWidth = new Hashtable();
+ typeWidth = new Hashtable<String, float[]>();
// TODO: change avWidth calculation to 'per-sequence' average and use long
// rather than float
float[] avWidth = null;
SequenceFeature[] tmpfeatures;
String group = null, type;
- Vector visibleChecks = new Vector();
+ Vector<String> visibleChecks = new Vector<String>();
// Find out which features should be visible depending on which groups
// are selected / deselected
}
else
{
- avWidth = (float[]) typeWidth.get(tmpfeatures[index].getType());
+ avWidth = typeWidth.get(tmpfeatures[index].getType());
}
avWidth[0]++;
if (tmpfeatures[index].getBegin() > tmpfeatures[index].getEnd())
InputStreamReader in = new InputStreamReader(new FileInputStream(
file), "UTF-8");
- jalview.schemabinding.version2.JalviewUserColours jucs = new jalview.schemabinding.version2.JalviewUserColours();
- jucs = jucs.unmarshal(in);
+ JalviewUserColours jucs = JalviewUserColours.unmarshal(in);
for (int i = jucs.getColourCount() - 1; i >= 0; i--)
{
Cache.log.warn("Couldn't parse out graduated feature color.",
e);
}
- GraduatedColor gcol = new GraduatedColor(mincol, maxcol,
+ FeatureColourI gcol = new FeatureColour(mincol, maxcol,
newcol.getMin(), newcol.getMax());
if (newcol.hasAutoScale())
{
}
if (newcol.hasThreshold())
{
- gcol.setThresh(newcol.getThreshold());
- gcol.setThreshType(AnnotationColourGradient.NO_THRESHOLD); // default
+ gcol.setThreshold(newcol.getThreshold());
}
if (newcol.getThreshType().length() > 0)
{
String ttyp = newcol.getThreshType();
- if (ttyp.equalsIgnoreCase("NONE"))
- {
- gcol.setThreshType(AnnotationColourGradient.NO_THRESHOLD);
- }
if (ttyp.equalsIgnoreCase("ABOVE"))
{
- gcol.setThreshType(AnnotationColourGradient.ABOVE_THRESHOLD);
+ gcol.setAboveThreshold(true);
}
if (ttyp.equalsIgnoreCase("BELOW"))
{
- gcol.setThreshType(AnnotationColourGradient.BELOW_THRESHOLD);
+ gcol.setBelowThreshold(true);
}
}
fr.setColour(name = newcol.getName(), gcol);
}
else
{
- fr.setColour(name = jucs.getColour(i).getName(), new Color(
- Integer.parseInt(jucs.getColour(i).getRGB(), 16)));
+ Color color = new Color(
+ Integer.parseInt(jucs.getColour(i).getRGB(), 16));
+ fr.setColour(name = jucs.getColour(i).getName(),
+ new FeatureColour(color));
}
fr.setOrder(name, (i == 0) ? 0 : i / jucs.getColourCount());
}
}
QuickSort.sort(sortOrder, sortTypes);
sortOrder = null;
- Object fcol;
- GraduatedColor gcol;
- for (String featureType : sortTypes)
+ for (i = 0; i < sortTypes.length; i++)
{
jalview.schemabinding.version2.Colour col = new jalview.schemabinding.version2.Colour();
- col.setName(featureType);
- fcol = fr.getFeatureStyle(featureType);
- Color colour = fcol instanceof Color ? (Color) fcol
- : ((GraduatedColor) fcol).getMaxColor();
- col.setRGB(Format.getHexString(colour));
- if (fcol instanceof GraduatedColor)
+ col.setName(sortTypes[i]);
+ FeatureColourI fcol = fr.getFeatureStyle(sortTypes[i]);
+ if (fcol.isSimpleColour())
{
- gcol = (GraduatedColor) fcol;
- col.setMin(gcol.getMin());
- col.setMax(gcol.getMax());
- col.setMinRGB(Format.getHexString(gcol
- .getMinColor()));
- col.setAutoScale(gcol.isAutoScale());
- col.setThreshold(gcol.getThresh());
- col.setColourByLabel(gcol.isColourByLabel());
- switch (gcol.getThreshType())
- {
- case AnnotationColourGradient.NO_THRESHOLD:
- col.setThreshType("NONE");
- break;
- case AnnotationColourGradient.ABOVE_THRESHOLD:
- col.setThreshType("ABOVE");
- break;
- case AnnotationColourGradient.BELOW_THRESHOLD:
- col.setThreshType("BELOW");
- break;
- }
+ col.setRGB(Format.getHexString(fcol.getColour()));
+ }
+ else
+ {
+ col.setRGB(Format.getHexString(fcol.getMaxColour()));
+ col.setMin(fcol.getMin());
+ col.setMax(fcol.getMax());
+ col.setMinRGB(jalview.util.Format.getHexString(fcol
+ .getMinColour()));
+ col.setAutoScale(fcol.isAutoScaled());
+ col.setThreshold(fcol.getThreshold());
+ col.setColourByLabel(fcol.isColourByLabel());
+ col.setThreshType(fcol.isAboveThreshold() ? "ABOVE" : (fcol
+ .isBelowThreshold() ? "BELOW" : "NONE"));
}
ucs.addColour(col);
}
int num = 0;
for (int i = 0; i < data.length; i++)
{
- awidth = (float[]) typeWidth.get(data[i][0]);
+ awidth = typeWidth.get(data[i][0]);
if (awidth[0] > 0)
{
width[i] = awidth[1] / awidth[0];// *awidth[0]*awidth[2]; - better
fetchDAS.setEnabled(false);
cancelDAS.setEnabled(true);
dassourceBrowser.setGuiEnabled(false);
- Vector selectedSources = dassourceBrowser.getSelectedSources();
+ Vector<jalviewSourceI> selectedSources = dassourceBrowser
+ .getSelectedSources();
doDasFeatureFetch(selectedSources, true, true);
}
* Vector of Strings to resolve to DAS source nicknames.
* @return sources that are present in source list.
*/
- public List<jalviewSourceI> resolveSourceNicknames(Vector sources)
+ public List<jalviewSourceI> resolveSourceNicknames(Vector<String> sources)
{
return dassourceBrowser.sourceRegistry.resolveSourceNicknames(sources);
}
* if true then runs in same thread, otherwise passes to the Swing
* executor
*/
- public void fetchDasFeatures(Vector sources, boolean block)
+ public void fetchDasFeatures(Vector<String> sources, boolean block)
{
initDasSources();
List<jalviewSourceI> resolved = dassourceBrowser.sourceRegistry
}
@Override
- public Component getTableCellRendererComponent(JTable table,
+ public Component getTableCellRendererComponent(JTable tbl,
Object color, boolean isSelected, boolean hasFocus, int row,
int column)
{
+ FeatureColourI cellColour = (FeatureColourI) color;
// JLabel comp = new JLabel();
// comp.
setOpaque(true);
// setBounds(getBounds());
Color newColor;
setToolTipText(baseTT);
- setBackground(table.getBackground());
- if (color instanceof GraduatedColor)
+ setBackground(tbl.getBackground());
+ if (!cellColour.isSimpleColour())
{
- Rectangle cr = table.getCellRect(row, column, false);
- FeatureSettings.renderGraduatedColor(this, (GraduatedColor) color,
+ Rectangle cr = tbl.getCellRect(row, column, false);
+ FeatureSettings.renderGraduatedColor(this, cellColour,
(int) cr.getWidth(), (int) cr.getHeight());
}
{
this.setText("");
this.setIcon(null);
- newColor = (Color) color;
- // comp.
+ newColor = cellColour.getColour();
setBackground(newColor);
- // comp.setToolTipText("RGB value: " + newColor.getRed() + ", "
- // + newColor.getGreen() + ", " + newColor.getBlue());
}
if (isSelected)
{
if (selectedBorder == null)
{
selectedBorder = BorderFactory.createMatteBorder(2, 5, 2, 5,
- table.getSelectionBackground());
+ tbl.getSelectionBackground());
}
- // comp.
setBorder(selectedBorder);
}
else
if (unselectedBorder == null)
{
unselectedBorder = BorderFactory.createMatteBorder(2, 5, 2, 5,
- table.getBackground());
+ tbl.getBackground());
}
- // comp.
setBorder(unselectedBorder);
}
* @param comp
* @param gcol
*/
- public static void renderGraduatedColor(JLabel comp, GraduatedColor gcol)
+ public static void renderGraduatedColor(JLabel comp, FeatureColourI gcol)
{
int w = comp.getWidth(), h = comp.getHeight();
if (w < 20)
renderGraduatedColor(comp, gcol, w, h);
}
- public static void renderGraduatedColor(JLabel comp, GraduatedColor gcol,
+ public static void renderGraduatedColor(JLabel comp, FeatureColourI gcol,
int w, int h)
{
boolean thr = false;
String tt = "";
String tx = "";
- if (gcol.getThreshType() == AnnotationColourGradient.ABOVE_THRESHOLD)
+ if (gcol.isAboveThreshold())
{
thr = true;
tx += ">";
- tt += "Thresholded (Above " + gcol.getThresh() + ") ";
+ tt += "Thresholded (Above " + gcol.getThreshold() + ") ";
}
- if (gcol.getThreshType() == AnnotationColourGradient.BELOW_THRESHOLD)
+ if (gcol.isBelowThreshold())
{
thr = true;
tx += "<";
- tt += "Thresholded (Below " + gcol.getThresh() + ") ";
+ tt += "Thresholded (Below " + gcol.getThreshold() + ") ";
}
if (gcol.isColourByLabel())
{
}
else
{
- Color newColor = gcol.getMaxColor();
+ Color newColor = gcol.getMaxColour();
comp.setBackground(newColor);
// System.err.println("Width is " + w / 2);
Icon ficon = new FeatureIcon(gcol, comp.getBackground(), w, h, thr);
class FeatureIcon implements Icon
{
- GraduatedColor gcol;
+ FeatureColourI gcol;
Color backg;
Color mpcolour = Color.white;
- FeatureIcon(GraduatedColor gfc, Color bg, int w, int h, boolean mspace)
+ FeatureIcon(FeatureColourI gfc, Color bg, int w, int h, boolean mspace)
{
gcol = gfc;
backg = bg;
g.setColor(backg);
g.fillRect(0, 0, width, height);
// need an icon here.
- g.setColor(gcol.getMaxColor());
+ g.setColor(gcol.getMaxColour());
g.setFont(new Font("Verdana", Font.PLAIN, 9));
}
else
{
- Color minCol = gcol.getMinColor();
+ Color minCol = gcol.getMinColour();
g.setColor(minCol);
g.fillRect(0, 0, s1, height);
if (midspace)
g.setColor(Color.white);
g.fillRect(s1, 0, e1 - s1, height);
}
- g.setColor(gcol.getMaxColor());
+ g.setColor(gcol.getMaxColour());
g.fillRect(0, e1, width - e1, height);
}
}
{
FeatureSettings me;
- GraduatedColor currentGColor;
+ FeatureColourI currentColor;
FeatureColourChooser chooser;
String type;
- Color currentColor;
-
JButton button;
JColorChooser colorChooser;
{
// The user has clicked the cell, so
// bring up the dialog.
- if (currentColor != null)
+ if (currentColor.isSimpleColour())
{
// bring up simple color chooser
- button.setBackground(currentColor);
- colorChooser.setColor(currentColor);
+ button.setBackground(currentColor.getColour());
+ colorChooser.setColor(currentColor.getColour());
dialog.setVisible(true);
}
else
}
else
{ // User pressed dialog's "OK" button.
- if (currentColor != null)
+ if (currentColor.isSimpleColour())
{
- currentColor = colorChooser.getColor();
+ currentColor = new FeatureColour(colorChooser.getColor());
}
else
{
- // class cast exceptions may be raised if the chooser created on a
- // non-graduated color
- currentGColor = (GraduatedColor) chooser.getLastColour();
+ currentColor = chooser.getLastColour();
}
me.table.setValueAt(getCellEditorValue(), selectedRow, 1);
fireEditingStopped();
@Override
public Object getCellEditorValue()
{
- if (currentColor == null)
- {
- return currentGColor;
- }
return currentColor;
}
public Component getTableCellEditorComponent(JTable table, Object value,
boolean isSelected, int row, int column)
{
- currentGColor = null;
- currentColor = null;
+ currentColor = (FeatureColourI) value;
this.selectedRow = row;
type = me.table.getValueAt(row, 0).toString();
button.setOpaque(true);
button.setBackground(me.getBackground());
- if (value instanceof GraduatedColor)
+ if (!currentColor.isSimpleColour())
{
- currentGColor = (GraduatedColor) value;
JLabel btn = new JLabel();
btn.setSize(button.getSize());
- FeatureSettings.renderGraduatedColor(btn, currentGColor);
+ FeatureSettings.renderGraduatedColor(btn, currentColor);
button.setBackground(btn.getBackground());
button.setIcon(btn.getIcon());
button.setText(btn.getText());
{
button.setText("");
button.setIcon(null);
- currentColor = (Color) value;
- button.setBackground(currentColor);
+ button.setBackground(currentColor.getColour());
}
return button;
}
*/
package jalview.gui;
+import jalview.api.FeatureColourI;
import jalview.api.ViewStyleI;
import jalview.api.structures.JalviewStructureDisplayI;
import jalview.bin.Cache;
import jalview.schemes.AnnotationColourGradient;
import jalview.schemes.ColourSchemeI;
import jalview.schemes.ColourSchemeProperty;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
import jalview.schemes.ResidueColourScheme;
import jalview.schemes.ResidueProperties;
import jalview.schemes.UserColourScheme;
object.setVersion(jalview.bin.Cache.getDefault("VERSION",
"Development Build"));
- jalview.datamodel.AlignmentI jal = av.getAlignment();
+ /**
+ * rjal is full height alignment, jal is actual alignment with full metadata
+ * but excludes hidden sequences.
+ */
+ jalview.datamodel.AlignmentI rjal = av.getAlignment(), jal = rjal;
if (av.hasHiddenRows())
{
- jal = jal.getHiddenSequences().getFullAlignment();
+ rjal = jal.getHiddenSequences().getFullAlignment();
}
SequenceSet vamsasSet = new SequenceSet();
{
// switch jal and the dataset
jal = jal.getDataset();
+ rjal = jal;
}
}
if (jal.getProperties() != null)
Set<String> calcIdSet = new HashSet<String>();
// SAVE SEQUENCES
- for (int i = 0; i < jal.getHeight(); i++)
+ for (final SequenceI jds : rjal.getSequences())
{
- final SequenceI jds = jal.getSequenceAt(i);
final SequenceI jdatasq = jds.getDatasetSequence() == null ? jds
: jds.getDatasetSequence();
String id = seqHash(jds);
// Store any sequences this sequence represents
if (av.hasHiddenRows())
{
+ // use rjal, contains the full height alignment
jseq.setHidden(av.getAlignment().getHiddenSequences()
.isHidden(jds));
- if (av.isHiddenRepSequence(jal.getSequenceAt(i)))
+ if (av.isHiddenRepSequence(jds))
{
jalview.datamodel.SequenceI[] reps = av
- .getRepresentedSequences(jal.getSequenceAt(i))
- .getSequencesInOrder(jal);
+ .getRepresentedSequences(jds)
+ .getSequencesInOrder(rjal);
for (int h = 0; h < reps.length; h++)
{
- if (reps[h] != jal.getSequenceAt(i))
+ if (reps[h] != jds)
{
- jseq.addHiddenSequences(jal.findIndex(reps[h]));
+ jseq.addHiddenSequences(rjal.findIndex(reps[h]));
}
}
}
}
+ // mark sequence as reference - if it is the reference for this view
+ if (jal.hasSeqrep())
+ {
+ jseq.setViewreference(jds == jal.getSeqrep());
+ }
}
+ // TODO: omit sequence features from each alignment view's XML dump if we
+ // are storing dataset
if (jds.getSequenceFeatures() != null)
{
jalview.datamodel.SequenceFeature[] sf = jds.getSequenceFeatures();
alc.addAlcodMap(alcmap);
}
}
-
+ // TODO: delete this ? dead code from 2.8.3->2.9 ?
// {
// AlcodonFrame alc = new AlcodonFrame();
// vamsasSet.addAlcodonFrame(alc);
.toArray(new String[0]);
Vector<String> settingsAdded = new Vector<String>();
- Object gstyle = null;
- GraduatedColor gcol = null;
if (renderOrder != null)
{
for (String featureType : renderOrder)
{
- gstyle = ap.getSeqPanel().seqCanvas.getFeatureRenderer()
+ FeatureColourI fcol = ap.getSeqPanel().seqCanvas
+ .getFeatureRenderer()
.getFeatureStyle(featureType);
Setting setting = new Setting();
setting.setType(featureType);
- if (gstyle instanceof GraduatedColor)
+ if (!fcol.isSimpleColour())
{
- gcol = (GraduatedColor) gstyle;
- setting.setColour(gcol.getMaxColor().getRGB());
- setting.setMincolour(gcol.getMinColor().getRGB());
- setting.setMin(gcol.getMin());
- setting.setMax(gcol.getMax());
- setting.setColourByLabel(gcol.isColourByLabel());
- setting.setAutoScale(gcol.isAutoScale());
- setting.setThreshold(gcol.getThresh());
- setting.setThreshstate(gcol.getThreshType());
+ setting.setColour(fcol.getMaxColour().getRGB());
+ setting.setMincolour(fcol.getMinColour().getRGB());
+ setting.setMin(fcol.getMin());
+ setting.setMax(fcol.getMax());
+ setting.setColourByLabel(fcol.isColourByLabel());
+ setting.setAutoScale(fcol.isAutoScaled());
+ setting.setThreshold(fcol.getThreshold());
+ // -1 = No threshold, 0 = Below, 1 = Above
+ setting.setThreshstate(fcol.isAboveThreshold() ? 1
+ : (fcol.isBelowThreshold() ? 0 : -1));
}
else
{
- setting.setColour(((Color) gstyle).getRGB());
+ setting.setColour(fcol.getColour().getRGB());
}
setting.setDisplay(av.getFeaturesDisplayed().isVisible(
groupsAdded.addElement(grp);
}
jms.setFeatureSettings(fs);
-
}
if (av.hasHiddenColumns())
List<SequenceI> tmpseqs = new ArrayList<SequenceI>();
boolean multipleView = false;
-
+ SequenceI referenceseqForView = null;
JSeq[] jseqs = object.getJalviewModelSequence().getJSeq();
int vi = 0; // counter in vamsasSeq array
for (int i = 0; i < jseqs.length; i++)
vi++;
}
+ if (jseqs[i].hasViewreference() && jseqs[i].getViewreference())
+ {
+ referenceseqForView = tmpseqs.get(tmpseqs.size() - 1);
+ }
+
if (jseqs[i].getHidden())
{
if (hiddenSeqs == null)
hiddenSeqs.add(seqRefIds.get(seqId));
}
-
}
// /
SequenceI[] orderedSeqs = tmpseqs
.toArray(new SequenceI[tmpseqs.size()]);
- Alignment al = new Alignment(orderedSeqs);
+ AlignmentI al = new Alignment(orderedSeqs);
+ if (referenceseqForView != null)
+ {
+ al.setSeqrep(referenceseqForView);
+ }
// / Add the alignment properties
for (int i = 0; i < vamsasSet.getSequenceSetPropertiesCount(); i++)
{
}
AlignFrame loadViewport(String file, JSeq[] JSEQ,
- List<SequenceI> hiddenSeqs, Alignment al,
+ List<SequenceI> hiddenSeqs, AlignmentI al,
JalviewModelSequence jms, Viewport view, String uniqueSeqSetId,
String viewId, List<JvAnnotRow> autoAlan)
{
.getSequenceAt(i), new java.awt.Color(JSEQ[i].getColour()));
}
+ if (al.hasSeqrep())
+ {
+ af.getViewport().setColourByReferenceSeq(true);
+ af.getViewport().setDisplayReferenceSeq(true);
+ }
+
af.viewport.setGatherViewsHere(view.getGatheredViews());
if (view.getSequenceSetId() != null)
{
for (int s = 0; s < JSEQ.length; s++)
{
- jalview.datamodel.SequenceGroup hidden = new jalview.datamodel.SequenceGroup();
-
+ SequenceGroup hidden = new SequenceGroup();
+ boolean isRepresentative = false;
for (int r = 0; r < JSEQ[s].getHiddenSequencesCount(); r++)
{
- hidden.addSequence(
- al.getSequenceAt(JSEQ[s].getHiddenSequences(r)), false);
+ isRepresentative = true;
+ SequenceI sequenceToHide = al.getSequenceAt(JSEQ[s]
+ .getHiddenSequences(r));
+ hidden.addSequence(sequenceToHide, false);
+ // remove from hiddenSeqs list so we don't try to hide it twice
+ hiddenSeqs.remove(sequenceToHide);
+ }
+ if (isRepresentative)
+ {
+ SequenceI representativeSequence = al.getSequenceAt(s);
+ hidden.addSequence(representativeSequence, false);
+ af.viewport.hideRepSequences(representativeSequence, hidden);
}
- af.viewport.hideRepSequences(al.getSequenceAt(s), hidden);
}
- // jalview.datamodel.SequenceI[] hseqs = new
- // jalview.datamodel.SequenceI[hiddenSeqs
- // .size()];
- //
- // for (int s = 0; s < hiddenSeqs.size(); s++)
- // {
- // hseqs[s] = (jalview.datamodel.SequenceI) hiddenSeqs.elementAt(s);
- // }
-
SequenceI[] hseqs = hiddenSeqs.toArray(new SequenceI[hiddenSeqs
.size()]);
af.viewport.hideSequence(hseqs);
af.viewport.setFeaturesDisplayed(fdi = new FeaturesDisplayed());
String[] renderOrder = new String[jms.getFeatureSettings()
.getSettingCount()];
- Hashtable featureGroups = new Hashtable();
- Hashtable featureColours = new Hashtable();
- Hashtable featureOrder = new Hashtable();
+ Map<String, FeatureColourI> featureColours = new Hashtable<String, FeatureColourI>();
+ Map<String, Float> featureOrder = new Hashtable<String, Float>();
for (int fs = 0; fs < jms.getFeatureSettings().getSettingCount(); fs++)
{
Setting setting = jms.getFeatureSettings().getSetting(fs);
if (setting.hasMincolour())
{
- GraduatedColor gc = setting.hasMin() ? new GraduatedColor(
- new java.awt.Color(setting.getMincolour()),
- new java.awt.Color(setting.getColour()),
- setting.getMin(), setting.getMax()) : new GraduatedColor(
- new java.awt.Color(setting.getMincolour()),
- new java.awt.Color(setting.getColour()), 0, 1);
+ FeatureColourI gc = setting.hasMin() ? new FeatureColour(
+ new Color(setting.getMincolour()), new Color(
+ setting.getColour()), setting.getMin(),
+ setting.getMax()) : new FeatureColour(new Color(
+ setting.getMincolour()), new Color(setting.getColour()),
+ 0, 1);
if (setting.hasThreshold())
{
- gc.setThresh(setting.getThreshold());
- gc.setThreshType(setting.getThreshstate());
+ gc.setThreshold(setting.getThreshold());
+ int threshstate = setting.getThreshstate();
+ // -1 = None, 0 = Below, 1 = Above threshold
+ if (threshstate == 0)
+ {
+ gc.setBelowThreshold(true);
+ }
+ else if (threshstate == 1)
+ {
+ gc.setAboveThreshold(true);
+ }
}
gc.setAutoScaled(true); // default
if (setting.hasAutoScale())
}
else
{
- featureColours.put(setting.getType(),
- new java.awt.Color(setting.getColour()));
+ featureColours.put(setting.getType(), new FeatureColour(
+ new Color(setting.getColour())));
}
renderOrder[fs] = setting.getType();
if (setting.hasOrder())
fdi.setVisible(setting.getType());
}
}
- Hashtable fgtable = new Hashtable();
+ Map<String, Boolean> fgtable = new Hashtable<String, Boolean>();
for (int gs = 0; gs < jms.getFeatureSettings().getGroupCount(); gs++)
{
Group grp = jms.getFeatureSettings().getGroup(gs);
}
private ColourSchemeI constructAnnotationColour(
- AnnotationColours viewAnnColour, AlignFrame af, Alignment al,
+ AnnotationColours viewAnnColour, AlignFrame af, AlignmentI al,
JalviewModelSequence jms, boolean checkGroupAnnColour)
{
boolean propagateAnnColour = false;
return cs;
}
- private void reorderAutoannotation(AlignFrame af, Alignment al,
+ private void reorderAutoannotation(AlignFrame af, AlignmentI al,
List<JvAnnotRow> autoAlan)
{
// copy over visualization settings for autocalculated annotation in the
}
}
- private void recoverDatasetFor(SequenceSet vamsasSet, Alignment al,
+ private void recoverDatasetFor(SequenceSet vamsasSet, AlignmentI al,
boolean ignoreUnrefed)
{
- jalview.datamodel.Alignment ds = getDatasetFor(vamsasSet.getDatasetId());
+ jalview.datamodel.AlignmentI ds = getDatasetFor(vamsasSet
+ .getDatasetId());
Vector dseqs = null;
if (ds == null)
{
* TODO use AlignmentI here and in related methods - needs
* AlignmentI.getDataset() changed to return AlignmentI instead of Alignment
*/
- Hashtable<String, Alignment> datasetIds = null;
+ Hashtable<String, AlignmentI> datasetIds = null;
- IdentityHashMap<Alignment, String> dataset2Ids = null;
+ IdentityHashMap<AlignmentI, String> dataset2Ids = null;
- private Alignment getDatasetFor(String datasetId)
+ private AlignmentI getDatasetFor(String datasetId)
{
if (datasetIds == null)
{
- datasetIds = new Hashtable<String, Alignment>();
+ datasetIds = new Hashtable<String, AlignmentI>();
return null;
}
if (datasetIds.containsKey(datasetId))
return null;
}
- private void addDatasetRef(String datasetId, Alignment dataset)
+ private void addDatasetRef(String datasetId, AlignmentI dataset)
{
if (datasetIds == null)
{
- datasetIds = new Hashtable<String, Alignment>();
+ datasetIds = new Hashtable<String, AlignmentI>();
}
datasetIds.put(datasetId, dataset);
}
* @param dataset
* @return
*/
- private String getDatasetIdRef(Alignment dataset)
+ private String getDatasetIdRef(AlignmentI dataset)
{
if (dataset.getDataset() != null)
{
// make a new datasetId and record it
if (dataset2Ids == null)
{
- dataset2Ids = new IdentityHashMap<Alignment, String>();
+ dataset2Ids = new IdentityHashMap<AlignmentI, String>();
}
else
{
package jalview.gui;
import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
import jalview.datamodel.ColumnSelection;
import jalview.datamodel.SeqCigar;
{
// AlignmentOrder origorder = new AlignmentOrder(alAndColsel[0]);
- Alignment al = new Alignment((SequenceI[]) alAndColsel[0]);
- Alignment dataset = (av != null && av.getAlignment() != null) ? av
+ AlignmentI al = new Alignment((SequenceI[]) alAndColsel[0]);
+ AlignmentI dataset = (av != null && av.getAlignment() != null) ? av
.getAlignment().getDataset() : null;
if (dataset != null)
{
import jalview.util.GroupUrlLink.UrlStringTooLongException;
import jalview.util.MessageManager;
import jalview.util.UrlLink;
-import jalview.ws.DBRefFetcher;
import java.awt.Color;
import java.awt.event.ActionEvent;
void hideSequences(boolean representGroup)
{
- SequenceGroup sg = ap.av.getSelectionGroup();
- if (sg == null || sg.getSize() < 1)
- {
- ap.av.hideSequence(new SequenceI[] { sequence });
- return;
- }
-
- ap.av.setSelectionGroup(null);
-
- if (representGroup)
- {
- ap.av.hideRepSequences(sequence, sg);
-
- return;
- }
-
- int gsize = sg.getSize();
- SequenceI[] hseqs = sg.getSequences().toArray(new SequenceI[gsize]);
-
- ap.av.hideSequence(hseqs);
- // refresh(); TODO: ? needed ?
- ap.av.sendSelection();
+ ap.av.hideSequences(sequence, representGroup);
}
public void copy_actionPerformed()
ap, true));
}
- public void enterPDB_actionPerformed()
- {
- String id = JOptionPane.showInternalInputDialog(Desktop.desktop,
- MessageManager.getString("label.enter_pdb_id"),
- MessageManager.getString("label.enter_pdb_id"),
- JOptionPane.QUESTION_MESSAGE);
-
- if (id != null && id.length() > 0)
- {
- PDBEntry entry = new PDBEntry();
- entry.setId(id.toUpperCase());
- sequence.getDatasetSequence().addPDBId(entry);
- }
- }
-
- public void discoverPDB_actionPerformed()
- {
-
- final SequenceI[] sequences = ((ap.av.getSelectionGroup() == null) ? new SequenceI[]
- { sequence }
- : ap.av.getSequenceSelection());
- Thread discpdb = new Thread(new Runnable()
- {
- @Override
- public void run()
- {
- boolean isNucleotide = ap.alignFrame.getViewport().getAlignment()
- .isNucleotide();
-
- new DBRefFetcher(sequences, ap.alignFrame, null,
- ap.alignFrame.featureSettings, isNucleotide)
- .fetchDBRefs(false);
-
- }
-
- });
- discpdb.start();
- }
-
public void sequenceFeature_actionPerformed()
{
SequenceGroup sg = ap.av.getSelectionGroup();
Cache.log.info(
"Error retrieving " + accession
+ " from " + proxy.getDbName(), e);
- } finally
- {
- return success;
}
+ return success;
}
/**
for (String q : queries)
{
- DBRefEntry[] found = null;
DBRefEntry dbr = new DBRefEntry();
dbr.setSource(proxy.getDbSource());
dbr.setVersion(null);
{
if (rs[r] != null)
{
- found = DBRefUtils.searchRefs(rs[r].getDBRefs(), accId);
- if (found != null && found.length > 0)
+ List<DBRefEntry> found = DBRefUtils.searchRefs(rs[r].getDBRefs(),
+ accId);
+ if (!found.isEmpty())
{
rfound = true;
break;
import java.awt.FontMetrics;
import java.awt.Graphics;
-/**
- * DOCUMENT ME!
- *
- * @author $author$
- * @version $Revision$
- */
public class SequenceRenderer implements jalview.api.SequenceRenderer
{
final static int CHAR_TO_UPPER = 'A' - 'a';
}
if (!isarep && av.getShowUnconserved())
{
- s = getDisplayChar(srep, i, s, '.', currentSequenceGroup);
+ s = getDisplayChar(srep, i, s, '.', null);
}
{
// TODO - use currentSequenceGroup rather than alignment
// currentSequenceGroup.getConsensus()
- char conschar = (usesrep) ? (currentGroup == null ? av.getAlignment()
+ char conschar = (usesrep) ? (currentGroup == null
+ || position < currentGroup.getStartRes()
+ || position > currentGroup.getEndRes() ? av.getAlignment()
.getSeqrep().getCharAt(position)
: (currentGroup.getSeqrep() != null ? currentGroup.getSeqrep()
.getCharAt(position) : av.getAlignment().getSeqrep()
.getCharAt(position)))
- : (currentGroup != null && currentGroup.getConsensus() != null) ? currentGroup
+ : (currentGroup != null && currentGroup.getConsensus() != null
+ && position >= currentGroup.getStartRes()
+ && position <= currentGroup.getEndRes() && currentGroup
+ .getConsensus().annotations.length > position) ? currentGroup
.getConsensus().annotations[position].displayCharacter
.charAt(0)
: av.getAlignmentConsensusAnnotation().annotations[position].displayCharacter
final AlignmentI bottomAlignment = bottomViewport.getAlignment();
boolean topAnnotations = topViewport.isShowAnnotation();
boolean bottomAnnotations = bottomViewport.isShowAnnotation();
+ // TODO need number of visible sequences here, not #sequences - how?
int topCount = topAlignment.getHeight();
int bottomCount = bottomAlignment.getHeight();
int topCharHeight = topViewport.getViewStyle().getCharHeight();
+ (bottomAnnotations ? bottomViewport.calcPanelHeight() : 0);
double ratio = ((double) topHeight) / (topHeight + bottomHeight);
+ /*
+ * limit to 0.2 <= ratio <= 0.8 to avoid concealing all sequences
+ */
+ ratio = Math.min(ratio, 0.8d);
+ ratio = Math.max(ratio, 0.2d);
setRelativeDividerLocation(ratio);
}
import java.util.LinkedHashSet;
import java.util.List;
import java.util.Objects;
+import java.util.Set;
import java.util.Vector;
import javax.swing.JCheckBox;
boolean isPDBRefsFound = false;
boolean isUniProtRefsFound = false;
StringBuilder queryBuilder = new StringBuilder();
- HashSet<String> seqRefs = new LinkedHashSet<String>();
+ Set<String> seqRefs = new LinkedHashSet<String>();
if (seq.getAllPDBEntries() != null)
{
{
if (isValidSeqName(entry.getId()))
{
- queryBuilder.append("pdb_id")
- .append(":")
-.append(entry.getId().toLowerCase())
+ queryBuilder.append("pdb_id:")
+ .append(entry.getId().toLowerCase())
.append(" OR ");
isPDBRefsFound = true;
// seqRefs.add(entry.getId());
{
if (dbRef.getSource().equalsIgnoreCase(DBRefSource.UNIPROT))
{
- queryBuilder
-.append("uniprot_accession").append(":")
+ queryBuilder.append("uniprot_accession:")
.append(getDBRefId(dbRef))
.append(" OR ");
- queryBuilder
-.append("uniprot_id")
- .append(":")
- .append(getDBRefId(dbRef)).append(" OR ");
+ queryBuilder.append("uniprot_id:").append(getDBRefId(dbRef))
+ .append(" OR ");
isUniProtRefsFound = true;
}
else if (dbRef.getSource().equalsIgnoreCase(DBRefSource.PDB))
{
- queryBuilder.append("pdb_id")
- .append(":").append(getDBRefId(dbRef).toLowerCase())
+ queryBuilder.append("pdb_id:")
+ .append(getDBRefId(dbRef).toLowerCase())
.append(" OR ");
isPDBRefsFound = true;
}
lastPdbRequest, reorderedStructuresSet));
FTSRestResponse.configureTableColumn(getResultTable(),
- wantedFields);
+ wantedFields, tempUserPrefs);
getResultTable().getColumn("Ref Sequence").setPreferredWidth(120);
getResultTable().getColumn("Ref Sequence").setMinWidth(100);
getResultTable().getColumn("Ref Sequence").setMaxWidth(200);
pdbEntry = new PDBEntry();
if (pdbIdStr.split(":").length > 1)
{
- pdbEntry.setChainCode(pdbIdStr.split(":")[1]);
+ pdbEntry.setId(pdbIdStr.split(":")[0]);
+ pdbEntry.setChainCode(pdbIdStr.split(":")[1].toUpperCase());
+ }
+ else
+ {
+ pdbEntry.setId(pdbIdStr);
}
- pdbEntry.setId(pdbIdStr);
pdbEntry.setType(PDBEntry.Type.PDB);
selectedSequence.getDatasetSequence().addPDBId(pdbEntry);
}
launchStructureViewer(ssm, new PDBEntry[] { fileEntry }, ap,
new SequenceI[] { selectedSequence });
}
- mainFrame.dispose();
+ closeAction();
}
}).start();
}
{
// AlignmentOrder origorder = new AlignmentOrder(alAndColsel[0]);
- Alignment al = new Alignment((SequenceI[]) alAndColsel[0]);
- Alignment dataset = (av != null && av.getAlignment() != null) ? av
+ AlignmentI al = new Alignment((SequenceI[]) alAndColsel[0]);
+ AlignmentI dataset = (av != null && av.getAlignment() != null) ? av
.getAlignment().getDataset() : null;
if (dataset != null)
{
/**
* Constructor which parses the data from a file of some specified type.
*
- * @param inFile
- * Filename to read from.
+ * @param dataObject
+ * Filename, URL or Pasted String to read from.
* @param type
- * What type of file to read from (File, URL)
+ * What type of file to read from (File, URL, Pasted String)
*/
- public AlignFile(String inFile, String type) throws IOException
+ public AlignFile(String dataObject, String type) throws IOException
{
- this(true, inFile, type);
+ this(true, dataObject, type);
}
/**
*
* @param parseImmediately
* if false, need to call 'doParse()' to begin parsing data
- * @param inFile
- * Filename to read from.
+ * @param dataObject
+ * Filename, URL or Pasted String to read from.
* @param type
* What type of file to read from (File, URL)
* @throws IOException
*/
- public AlignFile(boolean parseImmediately, String inFile, String type)
+ public AlignFile(boolean parseImmediately, String dataObject, String type)
throws IOException
{
- super(inFile, type);
+ super(dataObject, type);
initData();
if (parseImmediately)
{
*/
public String printCSVAnnotations(AlignmentAnnotation[] annotations)
{
+ if (annotations == null)
+ {
+ return "";
+ }
StringBuffer sp = new StringBuffer();
for (int i = 0; i < annotations.length; i++)
{
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
-import jalview.structure.StructureViewSettings;
+import jalview.structure.StructureImportSettings;
import jalview.util.MessageManager;
import java.io.File;
{
// TODO obtain config value from preference settings.
// Set value to 'true' to test PDB processing with Jmol: JAL-1213
- boolean isParseWithJMOL = false;
+ boolean isParseWithJMOL = !StructureImportSettings
+ .getCurrentDefaultFormat().equalsIgnoreCase("PDB");
if (isParseWithJMOL)
{
- StructureViewSettings.addSettings(annotFromStructure,
+ StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct);
alignFile = new jalview.ext.jmol.JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, inFile,
}
else
{
- StructureViewSettings.setShowSeqFeatures(true);
+ StructureImportSettings.addSettings(annotFromStructure,
+ localSecondaryStruct, serviceSecondaryStruct);
+ StructureImportSettings.setShowSeqFeatures(true);
alignFile = new MCview.PDBfile(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, inFile,
type);
}
else if (format.equals("mmCIF"))
{
- StructureViewSettings.addSettings(annotFromStructure,
+ StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct);
alignFile = new jalview.ext.jmol.JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, inFile, type);
boolean isParseWithJMOL = false;
if (isParseWithJMOL)
{
- StructureViewSettings.addSettings(annotFromStructure,
+ StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct);
alignFile = new jalview.ext.jmol.JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, source);
}
else
{
- StructureViewSettings.setShowSeqFeatures(true);
+ StructureImportSettings.setShowSeqFeatures(true);
alignFile = new MCview.PDBfile(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, source);
}
}
else if (format.equals("mmCIF"))
{
- StructureViewSettings.addSettings(annotFromStructure,
+ StructureImportSettings.addSettings(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct);
alignFile = new jalview.ext.jmol.JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct, source);
import jalview.analysis.AlignmentUtils;
import jalview.analysis.SequenceIdMatcher;
import jalview.api.AlignViewportI;
+import jalview.api.FeatureColourI;
import jalview.api.FeaturesSourceI;
import jalview.datamodel.AlignedCodonFrame;
import jalview.datamodel.Alignment;
import jalview.io.gff.GffHelperBase;
import jalview.io.gff.GffHelperFactory;
import jalview.io.gff.GffHelperI;
-import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
import jalview.schemes.UserColourScheme;
-import jalview.util.Format;
import jalview.util.MapList;
import jalview.util.ParseHtmlBodyAndLinks;
import jalview.util.StringUtils;
-import java.awt.Color;
import java.io.IOException;
import java.util.ArrayList;
import java.util.Arrays;
import java.util.List;
import java.util.Map;
import java.util.Map.Entry;
-import java.util.StringTokenizer;
/**
* Parses and writes features files, which may be in Jalview, GFF2 or GFF3
* - process html strings into plain text
* @return true if features were added
*/
- public boolean parse(AlignmentI align, Map<String, Object> colours,
+ public boolean parse(AlignmentI align,
+ Map<String, FeatureColourI> colours,
boolean removeHTML)
{
return parse(align, colours, removeHTML, false);
* - when true, ID matches to compound sequence IDs are allowed
* @return true if features were added
*/
- public boolean parse(AlignmentI align, Map<String, Object> colours,
+ public boolean parse(AlignmentI align,
+ Map<String, FeatureColourI> colours,
boolean removeHTML, boolean relaxedIdmatching)
{
Map<String, String> gffProps = new HashMap<String, String>();
else if (ft.equalsIgnoreCase("endgroup"))
{
// We should check whether this is the current group,
- // but at present theres no way of showing more than 1 group
+ // but at present there's no way of showing more than 1 group
featureGroup = null;
}
else
{
- parseFeatureColour(line, ft, gffColumns, colours);
+ String colscheme = gffColumns[1];
+ FeatureColourI colour = FeatureColour
+ .parseJalviewFeatureColour(colscheme);
+ if (colour != null)
+ {
+ colours.put(ft, colour);
+ }
}
continue;
}
* @param featureGroup
*/
protected boolean parseJalviewFeature(String line, String[] gffColumns,
- AlignmentI alignment, Map<String, Object> featureColours,
+ AlignmentI alignment, Map<String, FeatureColourI> featureColours,
boolean removeHTML, boolean relaxedIdMatching, String featureGroup)
{
/*
* synthesize a colour from the feature type
*/
UserColourScheme ucs = new UserColourScheme(ft);
- featureColours.put(ft, ucs.findColour('A'));
+ featureColours.put(ft, new FeatureColour(ucs.findColour('A')));
}
SequenceFeature sf = new SequenceFeature(ft, desc, "", startPos,
endPos, featureGroup);
}
/**
- * Process a feature type colour specification
- *
- * @param line
- * the current input line (for error messages only)
- * @param featureType
- * the first token on the line
- * @param gffColumns
- * holds tokens on the line
- * @param colours
- * map to which to add derived colour specification
- */
- protected void parseFeatureColour(String line, String featureType,
- String[] gffColumns, Map<String, Object> colours)
- {
- Object colour = null;
- String colscheme = gffColumns[1];
- if (colscheme.indexOf("|") > -1
- || colscheme.trim().equalsIgnoreCase("label"))
- {
- colour = parseGraduatedColourScheme(line, colscheme);
- }
- else
- {
- UserColourScheme ucs = new UserColourScheme(colscheme);
- colour = ucs.findColour('A');
- }
- if (colour != null)
- {
- colours.put(featureType, colour);
- }
- }
-
- /**
- * Parse a Jalview graduated colour descriptor
- *
- * @param line
- * @param colourDescriptor
- * @return
- */
- protected GraduatedColor parseGraduatedColourScheme(String line,
- String colourDescriptor)
- {
- // Parse '|' separated graduated colourscheme fields:
- // [label|][mincolour|maxcolour|[absolute|]minvalue|maxvalue|thresholdtype|thresholdvalue]
- // can either provide 'label' only, first is optional, next two
- // colors are required (but may be
- // left blank), next is optional, nxt two min/max are required.
- // first is either 'label'
- // first/second and third are both hexadecimal or word equivalent
- // colour.
- // next two are values parsed as floats.
- // fifth is either 'above','below', or 'none'.
- // sixth is a float value and only required when fifth is either
- // 'above' or 'below'.
- StringTokenizer gcol = new StringTokenizer(colourDescriptor, "|", true);
- // set defaults
- float min = Float.MIN_VALUE, max = Float.MAX_VALUE;
- boolean labelCol = false;
- // Parse spec line
- String mincol = gcol.nextToken();
- if (mincol == "|")
- {
- System.err
- .println("Expected either 'label' or a colour specification in the line: "
- + line);
- return null;
- }
- String maxcol = null;
- if (mincol.toLowerCase().indexOf("label") == 0)
- {
- labelCol = true;
- mincol = (gcol.hasMoreTokens() ? gcol.nextToken() : null); // skip '|'
- mincol = (gcol.hasMoreTokens() ? gcol.nextToken() : null);
- }
- String abso = null, minval, maxval;
- if (mincol != null)
- {
- // at least four more tokens
- if (mincol.equals("|"))
- {
- mincol = "";
- }
- else
- {
- gcol.nextToken(); // skip next '|'
- }
- // continue parsing rest of line
- maxcol = gcol.nextToken();
- if (maxcol.equals("|"))
- {
- maxcol = "";
- }
- else
- {
- gcol.nextToken(); // skip next '|'
- }
- abso = gcol.nextToken();
- gcol.nextToken(); // skip next '|'
- if (abso.toLowerCase().indexOf("abso") != 0)
- {
- minval = abso;
- abso = null;
- }
- else
- {
- minval = gcol.nextToken();
- gcol.nextToken(); // skip next '|'
- }
- maxval = gcol.nextToken();
- if (gcol.hasMoreTokens())
- {
- gcol.nextToken(); // skip next '|'
- }
- try
- {
- if (minval.length() > 0)
- {
- min = Float.valueOf(minval);
- }
- } catch (Exception e)
- {
- System.err
- .println("Couldn't parse the minimum value for graduated colour for type ("
- + colourDescriptor
- + ") - did you misspell 'auto' for the optional automatic colour switch ?");
- e.printStackTrace();
- }
- try
- {
- if (maxval.length() > 0)
- {
- max = Float.valueOf(maxval);
- }
- } catch (Exception e)
- {
- System.err
- .println("Couldn't parse the maximum value for graduated colour for type ("
- + colourDescriptor + ")");
- e.printStackTrace();
- }
- }
- else
- {
- // add in some dummy min/max colours for the label-only
- // colourscheme.
- mincol = "FFFFFF";
- maxcol = "000000";
- }
-
- GraduatedColor colour = null;
- try
- {
- colour = new GraduatedColor(
- new UserColourScheme(mincol).findColour('A'),
- new UserColourScheme(maxcol).findColour('A'), min, max);
- } catch (Exception e)
- {
- System.err.println("Couldn't parse the graduated colour scheme ("
- + colourDescriptor + ")");
- e.printStackTrace();
- }
- if (colour != null)
- {
- colour.setColourByLabel(labelCol);
- colour.setAutoScaled(abso == null);
- // add in any additional parameters
- String ttype = null, tval = null;
- if (gcol.hasMoreTokens())
- {
- // threshold type and possibly a threshold value
- ttype = gcol.nextToken();
- if (ttype.toLowerCase().startsWith("below"))
- {
- colour.setThreshType(AnnotationColourGradient.BELOW_THRESHOLD);
- }
- else if (ttype.toLowerCase().startsWith("above"))
- {
- colour.setThreshType(AnnotationColourGradient.ABOVE_THRESHOLD);
- }
- else
- {
- colour.setThreshType(AnnotationColourGradient.NO_THRESHOLD);
- if (!ttype.toLowerCase().startsWith("no"))
- {
- System.err.println("Ignoring unrecognised threshold type : "
- + ttype);
- }
- }
- }
- if (colour.getThreshType() != AnnotationColourGradient.NO_THRESHOLD)
- {
- try
- {
- gcol.nextToken();
- tval = gcol.nextToken();
- colour.setThresh(new Float(tval).floatValue());
- } catch (Exception e)
- {
- System.err.println("Couldn't parse threshold value as a float: ("
- + tval + ")");
- e.printStackTrace();
- }
- }
- // parse the thresh-is-min token ?
- if (gcol.hasMoreTokens())
- {
- System.err
- .println("Ignoring additional tokens in parameters in graduated colour specification\n");
- while (gcol.hasMoreTokens())
- {
- System.err.println("|" + gcol.nextToken());
- }
- System.err.println("\n");
- }
- }
- return colour;
- }
-
- /**
* clear any temporary handles used to speed up ID matching
*/
protected void resetMatcher()
* @return features file contents
*/
public String printJalviewFormat(SequenceI[] sequences,
- Map<String, Object> visible)
+ Map<String, FeatureColourI> visible)
{
return printJalviewFormat(sequences, visible, true, true);
}
* @return features file contents
*/
public String printJalviewFormat(SequenceI[] sequences,
- Map<String, Object> visible, boolean visOnly, boolean nonpos)
+ Map<String, FeatureColourI> visible, boolean visOnly,
+ boolean nonpos)
{
StringBuilder out = new StringBuilder(256);
boolean featuresGen = false;
// viewed features
// TODO: decide if feature links should also be written here ?
Iterator<String> en = visible.keySet().iterator();
- String featureType, color;
while (en.hasNext())
{
- featureType = en.next().toString();
-
- if (visible.get(featureType) instanceof GraduatedColor)
- {
- GraduatedColor gc = (GraduatedColor) visible.get(featureType);
- color = (gc.isColourByLabel() ? "label|" : "")
- + Format.getHexString(gc.getMinColor()) + "|"
- + Format.getHexString(gc.getMaxColor())
- + (gc.isAutoScale() ? "|" : "|abso|") + gc.getMin() + "|"
- + gc.getMax() + "|";
- if (gc.getThreshType() != AnnotationColourGradient.NO_THRESHOLD)
- {
- if (gc.getThreshType() == AnnotationColourGradient.BELOW_THRESHOLD)
- {
- color += "below";
- }
- else
- {
- if (gc.getThreshType() != AnnotationColourGradient.ABOVE_THRESHOLD)
- {
- System.err.println("WARNING: Unsupported threshold type ("
- + gc.getThreshType() + ") : Assuming 'above'");
- }
- color += "above";
- }
- // add the value
- color += "|" + gc.getThresh();
- }
- else
- {
- color += "none";
- }
- }
- else if (visible.get(featureType) instanceof Color)
- {
- color = Format.getHexString((Color) visible.get(featureType));
- }
- else
- {
- // legacy support for integer objects containing colour triplet values
- color = Format.getHexString(new Color(Integer.parseInt(visible
- .get(featureType).toString())));
- }
- out.append(featureType);
- out.append(TAB);
- out.append(color);
- out.append(newline);
+ String featureType = en.next().toString();
+ FeatureColourI colour = visible.get(featureType);
+ out.append(colour.toJalviewFormat(featureType)).append(newline);
}
}
+
// Work out which groups are both present and visible
List<String> groups = new ArrayList<String>();
int groupIndex = 0;
* @return
*/
public String printGffFormat(SequenceI[] sequences,
- Map<String, Object> visible)
+ Map<String, FeatureColourI> visible)
{
return printGffFormat(sequences, visible, true, true);
}
* @return
*/
public String printGffFormat(SequenceI[] sequences,
- Map<String, Object> visible, boolean outputVisibleOnly,
+ Map<String, FeatureColourI> visible, boolean outputVisibleOnly,
boolean includeNonPositionalFeatures)
{
StringBuilder out = new StringBuilder(256);
fr = avpanel.cloneFeatureRenderer();
// Add non auto calculated annotation to AlignFile
- for (AlignmentAnnotation annot : annots)
+ if (annots != null)
{
- if (annot != null && !annot.autoCalculated)
+ for (AlignmentAnnotation annot : annots)
{
- annotations.add(annot);
+ if (annot != null && !annot.autoCalculated)
+ {
+ annotations.add(annot);
+ }
}
}
globalColourScheme = ColourSchemeProperty.getColourName(viewport
package jalview.io;
import jalview.api.FeatureColourI;
-import jalview.schemes.FeatureColourAdapter;
+import jalview.schemes.FeatureColour;
import jalview.schemes.FeatureSettingsAdapter;
import java.awt.Color;
{
if (type.equalsIgnoreCase(FEATURE_INSERTION))
{
- return new FeatureColourAdapter()
+ return new FeatureColour()
{
@Override
import jalview.datamodel.DBRefSource;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.SequenceI;
-import jalview.structure.StructureViewSettings;
+import jalview.structure.StructureImportSettings;
import java.awt.Color;
import java.io.IOException;
public void xferSettings()
{
- this.visibleChainAnnotation = StructureViewSettings
+ this.visibleChainAnnotation = StructureImportSettings
.isVisibleChainAnnotation();
- this.predictSecondaryStructure = StructureViewSettings
+ this.predictSecondaryStructure = StructureImportSettings
.isPredictSecondaryStructure();
- this.externalSecondaryStructure = StructureViewSettings
+ this.externalSecondaryStructure = StructureImportSettings
.isExternalSecondaryStructure();
}
- public StructureFile(boolean parseImmediately, String inFile, String type)
+ public StructureFile(boolean parseImmediately, String dataObject, String type)
throws IOException
{
- super(parseImmediately, inFile, type);
+ super(parseImmediately, dataObject, type);
}
public StructureFile(boolean a, FileParse fp) throws IOException
predictSecondaryStructure, externalSecondaryStructure,
new FileParse(getDataName(), type) };
- StructureViewSettings.setShowSeqFeatures(false);
- StructureViewSettings.setVisibleChainAnnotation(false);
- StructureViewSettings
+ StructureImportSettings.setShowSeqFeatures(false);
+ StructureImportSettings.setVisibleChainAnnotation(false);
+ StructureImportSettings
.setPredictSecondaryStructure(predictSecondaryStructure);
- StructureViewSettings
+ StructureImportSettings
.setExternalSecondaryStructure(externalSecondaryStructure);
Object jmf = constructor.newInstance(args);
AlignmentI al = new Alignment((SequenceI[]) cl.getMethod(
} catch (ClassNotFoundException q)
{
}
- StructureViewSettings.setShowSeqFeatures(true);
+ StructureImportSettings.setShowSeqFeatures(true);
}
public PDBChain findChain(String id) throws Exception
{
for (PDBChain chain : getChains())
{
- if (chain.id.equalsIgnoreCase(id))
+ if (chain.id.equals(id))
{
return chain;
}
*/
package jalview.io.packed;
+import jalview.api.FeatureColourI;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceI;
import jalview.io.NewickFile;
/**
* @return the featureColours
*/
- public Map<String, Object> getFeatureColours()
+ public Map<String, FeatureColourI> getFeatureColours()
{
return featureColours;
}
* @param featureColours
* the featureColours to set
*/
- public void setFeatureColours(Map<String, Object> featureColours)
+ public void setFeatureColours(Map<String, FeatureColourI> featureColours)
{
this.featureColours = featureColours;
}
/**
* current set of feature colours
*/
- Map<String, Object> featureColours;
+ Map<String, FeatureColourI> featureColours;
/**
* original identity of each sequence in results
seqDetails = new Hashtable();
al = new ArrayList<AlignmentSet>();
parentDataset = null;
- featureColours = new HashMap<String, Object>();
+ featureColours = new HashMap<String, FeatureColourI>();
}
/**
*
* @param parentAlignment
*/
- public JalviewDataset(AlignmentI aldataset, Map<String, Object> fc,
+ public JalviewDataset(AlignmentI aldataset,
+ Map<String, FeatureColourI> fc,
Hashtable seqDets)
{
// TODO not used - remove?
* (may be null) alignment to associate new annotation and trees
* with.
*/
- public JalviewDataset(AlignmentI aldataset, Map<String, Object> fc,
+ public JalviewDataset(AlignmentI aldataset,
+ Map<String, FeatureColourI> fc,
Hashtable seqDets, AlignmentI parentAlignment)
{
this();
*/
package jalview.io.packed;
+import jalview.api.FeatureColourI;
import jalview.datamodel.AlignmentI;
import jalview.io.AppletFormatAdapter;
import jalview.io.FileParse;
// if not, create one.
if (context.featureColours == null)
{
- context.featureColours = new HashMap<String, Object>();
+ context.featureColours = new HashMap<String, FeatureColourI>();
}
try
{
import java.awt.event.MouseAdapter;
import java.awt.event.MouseEvent;
import java.util.Arrays;
+import java.util.HashMap;
+import java.util.Map;
import javax.swing.ImageIcon;
import javax.swing.JButton;
import javax.swing.event.ChangeListener;
import javax.swing.event.DocumentEvent;
import javax.swing.event.DocumentListener;
+import javax.swing.event.InternalFrameEvent;
import javax.swing.table.TableColumn;
@SuppressWarnings("serial")
protected FTSDataColumnI[] previousWantedFields;
+ protected static Map<String, Integer> tempUserPrefs = new HashMap<String, Integer>();
+
private JTable tbl_summary = new JTable()
{
private boolean inLayout;
&& !inLayout)
{
resizingColumn.setPreferredWidth(resizingColumn.getWidth());
+ String colHeader = resizingColumn.getHeaderValue().toString();
+ tempUserPrefs.put(colHeader, resizingColumn.getWidth());
}
resizeAndRepaint();
}
*/
private void jbInit() throws Exception
{
+ Integer width = tempUserPrefs.get("structureChooser.width") == null ? 800
+ : tempUserPrefs.get("structureChooser.width");
+ Integer height = tempUserPrefs.get("structureChooser.height") == null ? 400
+ : tempUserPrefs.get("structureChooser.height");
tbl_summary.setAutoCreateRowSorter(true);
tbl_summary.getTableHeader().setReorderingAllowed(false);
tbl_summary.addMouseListener(new MouseAdapter()
@Override
public void actionPerformed(ActionEvent e)
{
- mainFrame.dispose();
+ closeAction();
}
});
btn_cancel.addKeyListener(new KeyAdapter()
{
if (evt.getKeyCode() == KeyEvent.VK_ENTER)
{
- mainFrame.dispose();
+ closeAction();
}
}
});
}
});
- scrl_foundStructures.setPreferredSize(new Dimension(800, 400));
+ scrl_foundStructures.setPreferredSize(new Dimension(width, height));
- scrl_localPDB.setPreferredSize(new Dimension(800, 400));
+ scrl_localPDB.setPreferredSize(new Dimension(width, height));
scrl_localPDB
.setHorizontalScrollBarPolicy(JScrollPane.HORIZONTAL_SCROLLBAR_NEVER);
}
};
pnl_filter.addChangeListener(changeListener);
- pnl_filter.setPreferredSize(new Dimension(800, 400));
+ pnl_filter.setPreferredSize(new Dimension(width, height));
pnl_filter.add(foundStructureSummary, scrl_foundStructures);
pnl_filter.add(configureCols, pdbDocFieldPrefs);
statusPanel.add(statusBar, null);
this.add(pnl_actionsAndStatus, java.awt.BorderLayout.SOUTH);
+ mainFrame
+ .addInternalFrameListener(new javax.swing.event.InternalFrameAdapter()
+ {
+ @Override
+ public void internalFrameClosing(InternalFrameEvent e)
+ {
+ closeAction();
+ }
+ });
mainFrame.setVisible(true);
mainFrame.setContentPane(this);
mainFrame.setDefaultCloseOperation(JFrame.DISPOSE_ON_CLOSE);
- Desktop.addInternalFrame(mainFrame, frameTitle, 900, 500);
+ Integer x = tempUserPrefs.get("structureChooser.x");
+ Integer y = tempUserPrefs.get("structureChooser.y");
+ if (x != null && y != null)
+ {
+ mainFrame.setLocation(x, y);
+ }
+ Desktop.addInternalFrame(mainFrame, frameTitle, width, height);
}
+ protected void closeAction()
+ {
+ // System.out.println(">>>>>>>>>> closing internal frame!!!");
+ // System.out.println("width : " + mainFrame.getWidth());
+ // System.out.println("heigh : " + mainFrame.getHeight());
+ // System.out.println("x : " + mainFrame.getX());
+ // System.out.println("y : " + mainFrame.getY());
+ tempUserPrefs.put("structureChooser.width", pnl_filter.getWidth());
+ tempUserPrefs.put("structureChooser.height", pnl_filter.getHeight());
+ tempUserPrefs.put("structureChooser.x", mainFrame.getX());
+ tempUserPrefs.put("structureChooser.y", mainFrame.getY());
+ mainFrame.dispose();
+ }
public boolean wantedFieldsUpdated()
{
if (previousWantedFields == null)
boolean av_validCharWidth, av_isShowSeqFeatureHeight;
+ private Integer currentColour;
+
/**
* Constructor given a viewport
*
}
/**
- * This is used by the Molecule Viewer and Overview to get the accurate
- * colourof the rendered sequence
+ * This is used by the Molecule Viewer and Overview to get the accurate colour
+ * of the rendered sequence
*/
public synchronized int findFeatureColour(int initialCol,
final SequenceI seq, int column)
}
else
{
- return ((Integer) currentColour).intValue();
+ return currentColour.intValue();
}
}
-#Thu Sep 03 10:55:37 BST 2015
+#Mon Jun 20 15:44:52 BST 2016
jalview.schemabinding.version2.ThresholdLine=jalview.schemabinding.version2.descriptors.ThresholdLineDescriptor
jalview.schemabinding.version2.SequenceSetProperties=jalview.schemabinding.version2.descriptors.SequenceSetPropertiesDescriptor
jalview.schemabinding.version2.StructureState=jalview.schemabinding.version2.descriptors.StructureStateDescriptor
private boolean _has_hidden;
/**
+ * Field _viewreference.
+ */
+ private boolean _viewreference;
+
+ /**
+ * keeps track of state for field: _viewreference
+ */
+ private boolean _has_viewreference;
+
+ /**
* Field _featuresList.
*/
private java.util.Vector _featuresList;
}
/**
+ */
+ public void deleteViewreference()
+ {
+ this._has_viewreference = false;
+ }
+
+ /**
* Method enumerateFeatures.
*
* @return an Enumeration over all jalview.schemabinding.version2.Features
}
/**
+ * Returns the value of field 'viewreference'.
+ *
+ * @return the value of field 'Viewreference'.
+ */
+ public boolean getViewreference()
+ {
+ return this._viewreference;
+ }
+
+ /**
* Method hasColour.
*
* @return true if at least one Colour has been added
}
/**
+ * Method hasViewreference.
+ *
+ * @return true if at least one Viewreference has been added
+ */
+ public boolean hasViewreference()
+ {
+ return this._has_viewreference;
+ }
+
+ /**
* Returns the value of field 'hidden'.
*
* @return the value of field 'Hidden'.
}
/**
+ * Returns the value of field 'viewreference'.
+ *
+ * @return the value of field 'Viewreference'.
+ */
+ public boolean isViewreference()
+ {
+ return this._viewreference;
+ }
+
+ /**
*
*
* @param out
}
/**
+ * Sets the value of field 'viewreference'.
+ *
+ * @param viewreference
+ * the value of field 'viewreference'.
+ */
+ public void setViewreference(final boolean viewreference)
+ {
+ this._viewreference = viewreference;
+ this._has_viewreference = true;
+ }
+
+ /**
* Method unmarshal.
*
* @param reader
//- Imported classes and packages -/
//---------------------------------/
+import jalview.schemabinding.version2.AnnotationColours;
+
/**
* Class AnnotationColoursDescriptor.
*
//- Imported classes and packages -/
//---------------------------------/
+import jalview.schemabinding.version2.Features;
+
/**
* Class FeaturesDescriptor.
*
fieldValidator.setValidator(typeValidator);
}
desc.setValidator(fieldValidator);
+ // -- _viewreference
+ desc = new org.exolab.castor.xml.util.XMLFieldDescriptorImpl(
+ java.lang.Boolean.TYPE, "_viewreference", "viewreference",
+ org.exolab.castor.xml.NodeType.Attribute);
+ handler = new org.exolab.castor.xml.XMLFieldHandler()
+ {
+ public java.lang.Object getValue(java.lang.Object object)
+ throws IllegalStateException
+ {
+ JSeq target = (JSeq) object;
+ if (!target.hasViewreference())
+ {
+ return null;
+ }
+ return (target.getViewreference() ? java.lang.Boolean.TRUE
+ : java.lang.Boolean.FALSE);
+ }
+
+ public void setValue(java.lang.Object object, java.lang.Object value)
+ throws IllegalStateException, IllegalArgumentException
+ {
+ try
+ {
+ JSeq target = (JSeq) object;
+ // if null, use delete method for optional primitives
+ if (value == null)
+ {
+ target.deleteViewreference();
+ return;
+ }
+ target.setViewreference(((java.lang.Boolean) value)
+ .booleanValue());
+ } catch (java.lang.Exception ex)
+ {
+ throw new IllegalStateException(ex.toString());
+ }
+ }
+
+ public java.lang.Object newInstance(java.lang.Object parent)
+ {
+ return null;
+ }
+ };
+ desc.setHandler(handler);
+ desc.setMultivalued(false);
+ addFieldDescriptor(desc);
+
+ // -- validation code for: _viewreference
+ fieldValidator = new org.exolab.castor.xml.FieldValidator();
+ { // -- local scope
+ org.exolab.castor.xml.validators.BooleanValidator typeValidator;
+ typeValidator = new org.exolab.castor.xml.validators.BooleanValidator();
+ fieldValidator.setValidator(typeValidator);
+ }
+ desc.setValidator(fieldValidator);
// -- initialize element descriptors
// -- _featuresList
desc.setImmutable(true);
handler = new org.exolab.castor.xml.XMLFieldHandler()
{
+ @Override
public java.lang.Object getValue(java.lang.Object object)
throws IllegalStateException
{
return target.getSchemeName();
}
+ @Override
public void setValue(java.lang.Object object, java.lang.Object value)
throws IllegalStateException, IllegalArgumentException
{
}
}
+ @Override
public java.lang.Object newInstance(java.lang.Object parent)
{
return null;
desc.setImmutable(true);
handler = new org.exolab.castor.xml.XMLFieldHandler()
{
+ @Override
public java.lang.Object getValue(java.lang.Object object)
throws IllegalStateException
{
return target.getVersion();
}
+ @Override
public void setValue(java.lang.Object object, java.lang.Object value)
throws IllegalStateException, IllegalArgumentException
{
}
}
+ @Override
public java.lang.Object newInstance(java.lang.Object parent)
{
return null;
org.exolab.castor.xml.NodeType.Element);
handler = new org.exolab.castor.xml.XMLFieldHandler()
{
+ @Override
public java.lang.Object getValue(java.lang.Object object)
throws IllegalStateException
{
return target.getColour();
}
+ @Override
public void setValue(java.lang.Object object, java.lang.Object value)
throws IllegalStateException, IllegalArgumentException
{
}
}
+ @Override
public void resetValue(Object object) throws IllegalStateException,
IllegalArgumentException
{
}
}
+ @Override
public java.lang.Object newInstance(java.lang.Object parent)
{
return new Colour();
*
* @return the access mode specified for this class.
*/
+ @Override
public org.exolab.castor.mapping.AccessMode getAccessMode()
{
return null;
*
* @return the identity field, null if this class has no identity.
*/
+ @Override
public org.exolab.castor.mapping.FieldDescriptor getIdentity()
{
return super.getIdentity();
*
* @return the Java class represented by this descriptor.
*/
+ @Override
public java.lang.Class getJavaClass()
{
return jalview.schemabinding.version2.JalviewUserColours.class;
*
* @return the namespace prefix to use when marshaling as XML.
*/
+ @Override
public java.lang.String getNameSpacePrefix()
{
return _nsPrefix;
*
* @return the namespace URI used when marshaling and unmarshaling as XML.
*/
+ @Override
public java.lang.String getNameSpaceURI()
{
return _nsURI;
* @return a specific validator for the class described by this
* ClassDescriptor.
*/
+ @Override
public org.exolab.castor.xml.TypeValidator getValidator()
{
return this;
*
* @return the XML Name for the Class being described.
*/
+ @Override
public java.lang.String getXMLName()
{
return _xmlName;
* @return true if XML schema definition of this Class is that of a global
* element or element with anonymous type definition.
*/
+ @Override
public boolean isElementDefinition()
{
return _elementDefinition;
//- Imported classes and packages -/
//---------------------------------/
+import jalview.schemabinding.version2.UserColourScheme;
+
/**
* Class UserColourSchemeDescriptor.
*
//- Imported classes and packages -/
//---------------------------------/
+import jalview.schemabinding.version2.VamsasModel;
+
/**
* Class VamsasModelDescriptor.
*
--- /dev/null
+package jalview.schemes;
+
+import jalview.api.FeatureColourI;
+import jalview.datamodel.SequenceFeature;
+import jalview.util.Format;
+
+import java.awt.Color;
+import java.util.StringTokenizer;
+
+/**
+ * A class that wraps either a simple colour or a graduated colour
+ */
+public class FeatureColour implements FeatureColourI
+{
+ private static final String BAR = "|";
+
+ final private Color colour;
+
+ final private Color minColour;
+
+ final private Color maxColour;
+
+ private boolean graduatedColour;
+
+ private boolean colourByLabel;
+
+ private float threshold;
+
+ private float base;
+
+ private float range;
+
+ private boolean belowThreshold;
+
+ private boolean aboveThreshold;
+
+ private boolean thresholdIsMinOrMax;
+
+ private boolean isHighToLow;
+
+ private boolean autoScaled;
+
+ final private float minRed;
+
+ final private float minGreen;
+
+ final private float minBlue;
+
+ final private float deltaRed;
+
+ final private float deltaGreen;
+
+ final private float deltaBlue;
+
+ /**
+ * Parses a Jalview features file format colour descriptor
+ * [label|][mincolour|maxcolour
+ * |[absolute|]minvalue|maxvalue|thresholdtype|thresholdvalue] Examples:
+ * <ul>
+ * <li>red</li>
+ * <li>a28bbb</li>
+ * <li>25,125,213</li>
+ * <li>label</li>
+ * <li>label|||0.0|0.0|above|12.5</li>
+ * <li>label|||0.0|0.0|below|12.5</li>
+ * <li>red|green|12.0|26.0|none</li>
+ * <li>a28bbb|3eb555|12.0|26.0|above|12.5</li>
+ * <li>a28bbb|3eb555|abso|12.0|26.0|below|12.5</li>
+ * </ul>
+ *
+ * @param descriptor
+ * @return
+ * @throws IllegalArgumentException
+ * if not parseable
+ */
+ public static FeatureColour parseJalviewFeatureColour(String descriptor)
+ {
+ StringTokenizer gcol = new StringTokenizer(descriptor, "|", true);
+ float min = Float.MIN_VALUE;
+ float max = Float.MAX_VALUE;
+ boolean labelColour = false;
+
+ String mincol = gcol.nextToken();
+ if (mincol == "|")
+ {
+ throw new IllegalArgumentException(
+ "Expected either 'label' or a colour specification in the line: "
+ + descriptor);
+ }
+ String maxcol = null;
+ if (mincol.toLowerCase().indexOf("label") == 0)
+ {
+ labelColour = true;
+ mincol = (gcol.hasMoreTokens() ? gcol.nextToken() : null);
+ // skip '|'
+ mincol = (gcol.hasMoreTokens() ? gcol.nextToken() : null);
+ }
+
+ if (!labelColour && !gcol.hasMoreTokens())
+ {
+ /*
+ * only a simple colour specification - parse it
+ */
+ Color colour = UserColourScheme.getColourFromString(descriptor);
+ if (colour == null)
+ {
+ throw new IllegalArgumentException("Invalid colour descriptor: "
+ + descriptor);
+ }
+ return new FeatureColour(colour);
+ }
+
+ /*
+ * autoScaled == true: colours range over actual score range
+ * autoScaled == false ('abso'): colours range over min/max range
+ */
+ boolean autoScaled = true;
+ String tok = null, minval, maxval;
+ if (mincol != null)
+ {
+ // at least four more tokens
+ if (mincol.equals("|"))
+ {
+ mincol = "";
+ }
+ else
+ {
+ gcol.nextToken(); // skip next '|'
+ }
+ maxcol = gcol.nextToken();
+ if (maxcol.equals("|"))
+ {
+ maxcol = "";
+ }
+ else
+ {
+ gcol.nextToken(); // skip next '|'
+ }
+ tok = gcol.nextToken();
+ gcol.nextToken(); // skip next '|'
+ if (tok.toLowerCase().startsWith("abso"))
+ {
+ minval = gcol.nextToken();
+ gcol.nextToken(); // skip next '|'
+ autoScaled = false;
+ }
+ else
+ {
+ minval = tok;
+ }
+ maxval = gcol.nextToken();
+ if (gcol.hasMoreTokens())
+ {
+ gcol.nextToken(); // skip next '|'
+ }
+ try
+ {
+ if (minval.length() > 0)
+ {
+ min = new Float(minval).floatValue();
+ }
+ } catch (Exception e)
+ {
+ throw new IllegalArgumentException(
+ "Couldn't parse the minimum value for graduated colour ("
+ + descriptor + ")");
+ }
+ try
+ {
+ if (maxval.length() > 0)
+ {
+ max = new Float(maxval).floatValue();
+ }
+ } catch (Exception e)
+ {
+ throw new IllegalArgumentException(
+ "Couldn't parse the maximum value for graduated colour ("
+ + descriptor + ")");
+ }
+ }
+ else
+ {
+ // add in some dummy min/max colours for the label-only
+ // colourscheme.
+ mincol = "FFFFFF";
+ maxcol = "000000";
+ }
+
+ /*
+ * construct the FeatureColour
+ */
+ FeatureColour featureColour;
+ try
+ {
+ featureColour = new FeatureColour(
+ new UserColourScheme(mincol).findColour('A'),
+ new UserColourScheme(maxcol).findColour('A'), min, max);
+ featureColour.setColourByLabel(labelColour);
+ featureColour.setAutoScaled(autoScaled);
+ // add in any additional parameters
+ String ttype = null, tval = null;
+ if (gcol.hasMoreTokens())
+ {
+ // threshold type and possibly a threshold value
+ ttype = gcol.nextToken();
+ if (ttype.toLowerCase().startsWith("below"))
+ {
+ featureColour.setBelowThreshold(true);
+ }
+ else if (ttype.toLowerCase().startsWith("above"))
+ {
+ featureColour.setAboveThreshold(true);
+ }
+ else
+ {
+ if (!ttype.toLowerCase().startsWith("no"))
+ {
+ System.err.println("Ignoring unrecognised threshold type : "
+ + ttype);
+ }
+ }
+ }
+ if (featureColour.hasThreshold())
+ {
+ try
+ {
+ gcol.nextToken();
+ tval = gcol.nextToken();
+ featureColour.setThreshold(new Float(tval).floatValue());
+ } catch (Exception e)
+ {
+ System.err.println("Couldn't parse threshold value as a float: ("
+ + tval + ")");
+ }
+ }
+ if (gcol.hasMoreTokens())
+ {
+ System.err
+ .println("Ignoring additional tokens in parameters in graduated colour specification\n");
+ while (gcol.hasMoreTokens())
+ {
+ System.err.println("|" + gcol.nextToken());
+ }
+ System.err.println("\n");
+ }
+ return featureColour;
+ } catch (Exception e)
+ {
+ throw new IllegalArgumentException(e.getMessage());
+ }
+ }
+
+ /**
+ * Default constructor
+ */
+ public FeatureColour()
+ {
+ this((Color) null);
+ }
+
+ /**
+ * Constructor given a simple colour
+ *
+ * @param c
+ */
+ public FeatureColour(Color c)
+ {
+ minColour = Color.WHITE;
+ maxColour = Color.BLACK;
+ minRed = 0f;
+ minGreen = 0f;
+ minBlue = 0f;
+ deltaRed = 0f;
+ deltaGreen = 0f;
+ deltaBlue = 0f;
+ colour = c;
+ }
+
+ /**
+ * Constructor given a colour range and a score range
+ *
+ * @param low
+ * @param high
+ * @param min
+ * @param max
+ */
+ public FeatureColour(Color low, Color high, float min, float max)
+ {
+ graduatedColour = true;
+ colour = null;
+ minColour = low;
+ maxColour = high;
+ threshold = Float.NaN;
+ isHighToLow = min >= max;
+ minRed = low.getRed() / 255f;
+ minGreen = low.getGreen() / 255f;
+ minBlue = low.getBlue() / 255f;
+ deltaRed = (high.getRed() / 255f) - minRed;
+ deltaGreen = (high.getGreen() / 255f) - minGreen;
+ deltaBlue = (high.getBlue() / 255f) - minBlue;
+ if (isHighToLow)
+ {
+ base = max;
+ range = min - max;
+ }
+ else
+ {
+ base = min;
+ range = max - min;
+ }
+ }
+
+ /**
+ * Copy constructor
+ *
+ * @param fc
+ */
+ public FeatureColour(FeatureColour fc)
+ {
+ graduatedColour = fc.graduatedColour;
+ colour = fc.colour;
+ minColour = fc.minColour;
+ maxColour = fc.maxColour;
+ minRed = fc.minRed;
+ minGreen = fc.minGreen;
+ minBlue = fc.minBlue;
+ deltaRed = fc.deltaRed;
+ deltaGreen = fc.deltaGreen;
+ deltaBlue = fc.deltaBlue;
+ base = fc.base;
+ range = fc.range;
+ isHighToLow = fc.isHighToLow;
+ setAboveThreshold(fc.isAboveThreshold());
+ setBelowThreshold(fc.isBelowThreshold());
+ setThreshold(fc.getThreshold());
+ setAutoScaled(fc.isAutoScaled());
+ setColourByLabel(fc.isColourByLabel());
+ }
+
+ /**
+ * Copy constructor with new min/max ranges
+ * @param fc
+ * @param min
+ * @param max
+ */
+ public FeatureColour(FeatureColour fc, float min, float max)
+ {
+ this(fc);
+ graduatedColour = true;
+ updateBounds(min, max);
+ }
+
+ @Override
+ public boolean isGraduatedColour()
+ {
+ return graduatedColour;
+ }
+
+ /**
+ * Sets the 'graduated colour' flag. If true, also sets 'colour by label' to
+ * false.
+ */
+ void setGraduatedColour(boolean b)
+ {
+ graduatedColour = b;
+ if (b)
+ {
+ setColourByLabel(false);
+ }
+ }
+
+ @Override
+ public Color getColour()
+ {
+ return colour;
+ }
+
+ @Override
+ public Color getMinColour()
+ {
+ return minColour;
+ }
+
+ @Override
+ public Color getMaxColour()
+ {
+ return maxColour;
+ }
+
+ @Override
+ public boolean isColourByLabel()
+ {
+ return colourByLabel;
+ }
+
+ /**
+ * Sets the 'colour by label' flag. If true, also sets 'graduated colour' to
+ * false.
+ */
+ @Override
+ public void setColourByLabel(boolean b)
+ {
+ colourByLabel = b;
+ if (b)
+ {
+ setGraduatedColour(false);
+ }
+ }
+ @Override
+ public boolean isBelowThreshold()
+ {
+ return belowThreshold;
+ }
+
+ @Override
+ public void setBelowThreshold(boolean b)
+ {
+ belowThreshold = b;
+ if (b)
+ {
+ setAboveThreshold(false);
+ }
+ }
+
+ @Override
+ public boolean isAboveThreshold()
+ {
+ return aboveThreshold;
+ }
+
+ @Override
+ public void setAboveThreshold(boolean b)
+ {
+ aboveThreshold = b;
+ if (b)
+ {
+ setBelowThreshold(false);
+ }
+ }
+
+ @Override
+ public boolean isThresholdMinMax()
+ {
+ return thresholdIsMinOrMax;
+ }
+
+ @Override
+ public void setThresholdMinMax(boolean b)
+ {
+ thresholdIsMinOrMax = b;
+ }
+
+ @Override
+ public float getThreshold()
+ {
+ return threshold;
+ }
+
+ @Override
+ public void setThreshold(float f)
+ {
+ threshold = f;
+ }
+
+ @Override
+ public boolean isAutoScaled()
+ {
+ return autoScaled;
+ }
+
+ @Override
+ public void setAutoScaled(boolean b)
+ {
+ this.autoScaled = b;
+ }
+
+ /**
+ * Updates the base and range appropriately for the given minmax range
+ *
+ * @param min
+ * @param max
+ */
+ @Override
+ public void updateBounds(float min, float max)
+ {
+ if (max < min)
+ {
+ base = max;
+ range = min - max;
+ isHighToLow = true;
+ }
+ else
+ {
+ base = min;
+ range = max - min;
+ isHighToLow = false;
+ }
+ }
+
+ /**
+ * Returns the colour for the given instance of the feature. This may be a
+ * simple colour, a colour generated from the feature description (if
+ * isColourByLabel()), or a colour derived from the feature score (if
+ * isGraduatedColour()).
+ *
+ * @param feature
+ * @return
+ */
+ @Override
+ public Color getColor(SequenceFeature feature)
+ {
+ if (isColourByLabel())
+ {
+ return UserColourScheme
+ .createColourFromName(feature.getDescription());
+ }
+
+ if (!isGraduatedColour())
+ {
+ return getColour();
+ }
+
+ // todo should we check for above/below threshold here?
+ if (range == 0.0)
+ {
+ return getMaxColour();
+ }
+ float scr = feature.getScore();
+ if (Float.isNaN(scr))
+ {
+ return getMinColour();
+ }
+ float scl = (scr - base) / range;
+ if (isHighToLow)
+ {
+ scl = -scl;
+ }
+ if (scl < 0f)
+ {
+ scl = 0f;
+ }
+ if (scl > 1f)
+ {
+ scl = 1f;
+ }
+ return new Color(minRed + scl * deltaRed, minGreen + scl * deltaGreen, minBlue + scl * deltaBlue);
+ }
+
+ /**
+ * Returns the maximum score of the graduated colour range
+ *
+ * @return
+ */
+ @Override
+ public float getMax()
+ {
+ // regenerate the original values passed in to the constructor
+ return (isHighToLow) ? base : (base + range);
+ }
+
+ /**
+ * Returns the minimum score of the graduated colour range
+ *
+ * @return
+ */
+ @Override
+ public float getMin()
+ {
+ // regenerate the original value passed in to the constructor
+ return (isHighToLow) ? (base + range) : base;
+ }
+
+ /**
+ * Answers true if the feature has a simple colour, or is coloured by label,
+ * or has a graduated colour and the score of this feature instance is within
+ * the range to render (if any), i.e. does not lie below or above any
+ * threshold set.
+ *
+ * @param feature
+ * @return
+ */
+ @Override
+ public boolean isColored(SequenceFeature feature)
+ {
+ if (isColourByLabel() || !isGraduatedColour())
+ {
+ return true;
+ }
+
+ float val = feature.getScore();
+ if (Float.isNaN(val))
+ {
+ return true;
+ }
+ if (Float.isNaN(this.threshold))
+ {
+ return true;
+ }
+
+ if (isAboveThreshold() && val <= threshold)
+ {
+ return false;
+ }
+ if (isBelowThreshold() && val >= threshold)
+ {
+ return false;
+ }
+ return true;
+ }
+
+ @Override
+ public boolean isSimpleColour()
+ {
+ return (!isColourByLabel() && !isGraduatedColour());
+ }
+
+ @Override
+ public boolean hasThreshold()
+ {
+ return isAboveThreshold() || isBelowThreshold();
+ }
+
+ @Override
+ public String toJalviewFormat(String featureType)
+ {
+ String colourString = null;
+ if (isSimpleColour())
+ {
+ colourString = Format.getHexString(getColour());
+ }
+ else
+ {
+ StringBuilder sb = new StringBuilder(32);
+ if (isColourByLabel())
+ {
+ sb.append("label");
+ if (hasThreshold())
+ {
+ sb.append(BAR).append(BAR).append(BAR);
+ }
+ }
+ if (isGraduatedColour())
+ {
+ sb.append(Format.getHexString(getMinColour())).append(BAR);
+ sb.append(Format.getHexString(getMaxColour())).append(BAR);
+ if (!isAutoScaled())
+ {
+ sb.append("abso").append(BAR);
+ }
+ }
+ if (hasThreshold() || isGraduatedColour())
+ {
+ sb.append(getMin()).append(BAR);
+ sb.append(getMax()).append(BAR);
+ if (isBelowThreshold())
+ {
+ sb.append("below").append(BAR).append(getThreshold());
+ }
+ else if (isAboveThreshold())
+ {
+ sb.append("above").append(BAR).append(getThreshold());
+ }
+ else
+ {
+ sb.append("none");
+ }
+ }
+ colourString = sb.toString();
+ }
+ return String.format("%s\t%s", featureType, colourString);
+ }
+
+}
+++ /dev/null
-package jalview.schemes;
-
-import jalview.api.FeatureColourI;
-
-import java.awt.Color;
-
-/**
- * A convenience class with implementations of FeatureColourI methods. Override
- * methods as required in subclasses.
- */
-public class FeatureColourAdapter implements FeatureColourI
-{
- @Override
- public boolean isGraduatedColour()
- {
- return isColourByLabel() || isAboveThreshold() || isBelowThreshold();
- }
-
- @Override
- public Color getColour()
- {
- return Color.BLACK;
- }
-
- @Override
- public Color getMinColour()
- {
- return Color.WHITE;
- }
-
- @Override
- public Color getMaxColour()
- {
- return Color.BLACK;
- }
-
- @Override
- public boolean isColourByLabel()
- {
- return false;
- }
-
- @Override
- public boolean isBelowThreshold()
- {
- return false;
- }
-
- @Override
- public boolean isAboveThreshold()
- {
- return false;
- }
-
- @Override
- public boolean isThresholdMinMax()
- {
- return false;
- }
-
- @Override
- public float getThreshold()
- {
- return 0f;
- }
-
- @Override
- public boolean isLowToHigh()
- {
- return true;
- }
-
-}
+++ /dev/null
-/*
- * Jalview - A Sequence Alignment Editor and Viewer ($$Version-Rel$$)
- * Copyright (C) $$Year-Rel$$ The Jalview Authors
- *
- * This file is part of Jalview.
- *
- * Jalview is free software: you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation, either version 3
- * of the License, or (at your option) any later version.
- *
- * Jalview is distributed in the hope that it will be useful, but
- * WITHOUT ANY WARRANTY; without even the implied warranty
- * of MERCHANTABILITY or FITNESS FOR A PARTICULAR
- * PURPOSE. See the GNU General Public License for more details.
- *
- * You should have received a copy of the GNU General Public License
- * along with Jalview. If not, see <http://www.gnu.org/licenses/>.
- * The Jalview Authors are detailed in the 'AUTHORS' file.
- */
-package jalview.schemes;
-
-import jalview.api.FeatureColourI;
-import jalview.datamodel.SequenceFeature;
-
-import java.awt.Color;
-
-/**
- * Value and/or thresholded colour scale used for colouring by annotation and
- * feature score
- *
- * @author JimP
- *
- */
-public class GraduatedColor
-{
- int thresholdState = AnnotationColourGradient.NO_THRESHOLD; // or
- // ABOVE_THRESHOLD
- // or
- // BELOW_THRESHOLD
-
- float lr, lg, lb, dr, dg, db;
-
- /**
- * linear scaling parameters, base, minimum colour threshold, range of linear
- * scale from lower to upper
- */
- float base, range, thrsh;
-
- /**
- * when true, colour from u to u-d rather than u to u+d
- */
- boolean tolow = false;
-
- /**
- * when false, min/max range has been manually set so should not be
- * dynamically adjusted.
- */
- boolean autoScale = true;
-
- /**
- * construct a graduatedColor object from simple parameters
- *
- * @param low
- * @param high
- * @param min
- * @param max
- * color low->high from min->max
- */
- public GraduatedColor(Color low, Color high, float min, float max)
- {
- thrsh = Float.NaN;
- tolow = min >= max;
- lr = low.getRed() / 255f;
- lg = low.getGreen() / 255f;
- lb = low.getBlue() / 255f;
- dr = (high.getRed() / 255f) - lr;
- dg = (high.getGreen() / 255f) - lg;
- db = (high.getBlue() / 255f) - lb;
- if (tolow)
- {
- base = max;
- range = min - max;
- }
- else
- {
- base = min;
- range = max - min;
- }
- }
-
- public GraduatedColor(GraduatedColor oldcs)
- {
- lr = oldcs.lr;
- lg = oldcs.lg;
- lb = oldcs.lb;
- dr = oldcs.dr;
- dg = oldcs.dg;
- db = oldcs.db;
- base = oldcs.base;
- range = oldcs.range;
- tolow = oldcs.tolow;
- thresholdState = oldcs.thresholdState;
- thrsh = oldcs.thrsh;
- autoScale = oldcs.autoScale;
- colourByLabel = oldcs.colourByLabel;
- }
-
- /**
- * make a new gradient from an old one with a different scale range
- *
- * @param oldcs
- * @param min
- * @param max
- */
- public GraduatedColor(GraduatedColor oldcs, float min, float max)
- {
- this(oldcs);
- updateBounds(min, max);
- }
-
- public GraduatedColor(FeatureColourI col)
- {
- setColourByLabel(col.isColourByLabel());
- }
-
- public Color getMinColor()
- {
- return new Color(lr, lg, lb);
- }
-
- public Color getMaxColor()
- {
- return new Color(lr + dr, lg + dg, lb + db);
- }
-
- /**
- *
- * @return true if original min/max scale was from high to low
- */
- public boolean getTolow()
- {
- return tolow;
- }
-
- public void setTolow(boolean tolower)
- {
- tolow = tolower;
- }
-
- public boolean isColored(SequenceFeature feature)
- {
- float val = feature.getScore();
- if (Float.isNaN(val))
- {
- return true;
- }
- if (this.thresholdState == AnnotationColourGradient.NO_THRESHOLD)
- {
- return true;
- }
- if (Float.isNaN(this.thrsh))
- {
- return true;
- }
- boolean rtn = thresholdState == AnnotationColourGradient.ABOVE_THRESHOLD;
- if (val <= thrsh)
- {
- return !rtn; // ? !tolow : tolow;
- }
- else
- {
- return rtn; // ? tolow : !tolow;
- }
- }
-
- /**
- * default implementor of a getColourFromString method. TODO: abstract an
- * interface enabling pluggable colour from string
- */
- private UserColourScheme ucs = null;
-
- private boolean colourByLabel = false;
-
- /**
- *
- * @return true if colourByLabel style is set
- */
- public boolean isColourByLabel()
- {
- return colourByLabel;
- }
-
- /**
- * @param colourByLabel
- * the colourByLabel to set
- */
- public void setColourByLabel(boolean colourByLabel)
- {
- this.colourByLabel = colourByLabel;
- }
-
- public Color findColor(SequenceFeature feature)
- {
- if (colourByLabel)
- {
- // TODO: allow user defined feature label colourschemes. Colour space is
- // {type,regex,%anytype%}x{description string, regex, keyword}
- if (ucs == null)
- {
- ucs = new UserColourScheme();
- }
- return ucs.createColourFromName(feature.getDescription());
- }
- if (range == 0.0)
- {
- return getMaxColor();
- }
- float scr = feature.getScore();
- if (Float.isNaN(scr))
- {
- return getMinColor();
- }
- float scl = (scr - base) / range;
- if (tolow)
- {
- scl = -scl;
- }
- if (scl < 0f)
- {
- scl = 0f;
- }
- if (scl > 1f)
- {
- scl = 1f;
- }
- return new Color(lr + scl * dr, lg + scl * dg, lb + scl * db);
- }
-
- public void setThresh(float value)
- {
- thrsh = value;
- }
-
- public float getThresh()
- {
- return thrsh;
- }
-
- public void setThreshType(int aboveThreshold)
- {
- thresholdState = aboveThreshold;
- }
-
- public int getThreshType()
- {
- return thresholdState;
- }
-
- public float getMax()
- {
- // regenerate the original values passed in to the constructor
- return (tolow) ? base : (base + range);
- }
-
- public float getMin()
- {
- // regenerate the original value passed in to the constructor
- return (tolow) ? (base + range) : base;
- }
-
- public boolean isAutoScale()
- {
- return autoScale;
- }
-
- public void setAutoScaled(boolean autoscale)
- {
- autoScale = autoscale;
- }
-
- /**
- * update the base and range appropriatly for the given minmax range
- *
- * @param a
- * float[] {min,max} array containing minmax range for the associated
- * score values
- */
- public void updateBounds(float min, float max)
- {
- if (max < min)
- {
- base = max;
- range = min - max;
- tolow = true;
- }
- else
- {
- base = min;
- range = max - min;
- tolow = false;
- }
- }
-}
// This loop will find the first rna structure annotation by which to colour
// the sequences.
AlignmentAnnotation[] annotations = alignment.getAlignmentAnnotation();
+ if (annotations == null)
+ {
+ return;
+ }
for (int i = 0; i < annotations.length; i++)
{
import jalview.api.AlignViewportI;
import jalview.api.AlignmentViewPanel;
+import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.SequenceGroup;
import java.awt.event.ActionEvent;
adjusting = true;
Vector list = new Vector();
int index = 1;
- for (int i = 0; i < av.getAlignment().getAlignmentAnnotation().length; i++)
+ AlignmentAnnotation[] anns = av.getAlignment().getAlignmentAnnotation();
+ if (anns != null)
{
- String label = av.getAlignment().getAlignmentAnnotation()[i].label;
- if (!list.contains(label))
+ for (int i = 0; i < anns.length; i++)
{
- list.addElement(label);
- }
- else
- {
- list.addElement(label + "_" + (index++));
+ String label = anns[i].label;
+ if (!list.contains(label))
+ {
+ list.addElement(label);
+ }
+ else
+ {
+ list.addElement(label + "_" + (index++));
+ }
}
}
public static Color getColourFromString(String colour)
{
+ if (colour == null)
+ {
+ return null;
+ }
colour = colour.trim();
Color col = null;
}
- public Color createColourFromName(String name)
+ public static Color createColourFromName(String name)
{
int r, g, b;
package jalview.structure;
-public class StructureViewSettings
-{
- private String dbRefType;
+import jalview.datamodel.DBRefSource;
+public class StructureImportSettings
+{
/**
* set to true to add derived sequence annotations (temp factor read from
* file, or computed secondary structure) to the alignment
private static boolean showSeqFeatures = true;
+ private static boolean processHETATMs = false;
+
+ private static String currentDefaultFormat = DBRefSource.PDB;
+
public static void addSettings(boolean addAlignmentAnnotations,
boolean predictSecStr, boolean externalSecStr)
{
- StructureViewSettings.visibleChainAnnotation = addAlignmentAnnotations;
- StructureViewSettings.predictSecStr = predictSecStr;
- StructureViewSettings.externalSecondaryStructure = externalSecStr;
- StructureViewSettings.showSeqFeatures = true;
+ StructureImportSettings.visibleChainAnnotation = addAlignmentAnnotations;
+ StructureImportSettings.predictSecStr = predictSecStr;
+ StructureImportSettings.externalSecondaryStructure = externalSecStr;
+ StructureImportSettings.showSeqFeatures = true;
}
public static boolean isVisibleChainAnnotation()
public static void setVisibleChainAnnotation(
boolean visibleChainAnnotation)
{
- StructureViewSettings.visibleChainAnnotation = visibleChainAnnotation;
+ StructureImportSettings.visibleChainAnnotation = visibleChainAnnotation;
}
public static boolean isPredictSecondaryStructure()
public static void setPredictSecondaryStructure(
boolean predictSecondaryStructure)
{
- StructureViewSettings.predictSecStr = predictSecondaryStructure;
+ StructureImportSettings.predictSecStr = predictSecondaryStructure;
}
public static boolean isExternalSecondaryStructure()
public static void setExternalSecondaryStructure(
boolean externalSecondaryStructure)
{
- StructureViewSettings.externalSecondaryStructure = externalSecondaryStructure;
+ StructureImportSettings.externalSecondaryStructure = externalSecondaryStructure;
}
public static boolean isShowSeqFeatures()
public static void setShowSeqFeatures(boolean showSeqFeatures)
{
- StructureViewSettings.showSeqFeatures = showSeqFeatures;
+ StructureImportSettings.showSeqFeatures = showSeqFeatures;
+ }
+
+ public static String getCurrentDefaultFormat()
+ {
+ return currentDefaultFormat;
+ }
+
+ public static void setCurrentDefaultFormat(String currentDefaultFormat)
+ {
+ StructureImportSettings.currentDefaultFormat = currentDefaultFormat;
+ }
+
+ public static boolean isProcessHETATMs()
+ {
+ return processHETATMs;
+ }
+
+ public static void setProcessHETATMs(boolean processHETATMs)
+ {
+ StructureImportSettings.processHETATMs = processHETATMs;
}
}
}
return ala_copy;
}
+
+ public String getMappingDetailsOutput()
+ {
+ return mappingDetails;
+ }
+
+ public HashMap<Integer, int[]> getMapping()
+ {
+ return mapping;
+ }
}
}
/**
+ * Overloaded method signature to test whether a single sequence is nucleotide
+ * (that is, more than 85% CGTA)
+ *
+ * @param seq
+ * @return
+ */
+ public static final boolean isNucleotide(SequenceI seq)
+ {
+ return isNucleotide(new SequenceI[] { seq });
+ }
+
+ /**
* Answers true if more than 85% of the sequence residues (ignoring gaps) are
* A, G, C, T or U, else false. This is just a heuristic guess and may give a
* wrong answer (as AGCT are also amino acid codes).
}
/**
+ * Returns those DBRefEntry objects whose source identifier (once converted to
+ * Jalview's canonical form) is in the list of sources to search for. Returns
+ * null if no matches found.
*
* @param dbrefs
- * array of DBRef objects to search
+ * DBRefEntry objects to search
* @param sources
- * String[] array of source DBRef IDs to retrieve
+ * array of sources to select
* @return
*/
public static DBRefEntry[] selectRefs(DBRefEntry[] dbrefs,
}
/**
- * Returns an array of those references that match the given entry, or null if
- * no matches. Currently uses a comparator which matches if
+ * Returns a (possibly empty) list of those references that match the given
+ * entry. Currently uses a comparator which matches if
* <ul>
* <li>database sources are the same</li>
* <li>accession ids are the same</li>
* pattern to match
* @return
*/
- public static DBRefEntry[] searchRefs(DBRefEntry[] ref, DBRefEntry entry)
+ public static List<DBRefEntry> searchRefs(DBRefEntry[] ref,
+ DBRefEntry entry)
{
return searchRefs(ref, entry,
matchDbAndIdAndEitherMapOrEquivalentMapList);
}
/**
- * Returns an array of those references that match the given accession id
+ * Returns a list of those references that match the given accession id
* <ul>
* <li>database sources are the same</li>
* <li>accession ids are the same</li>
* <li>both have no mapping, or the mappings are the same</li>
* </ul>
*
- * @param ref
+ * @param refs
* Set of references to search
- * @param entry
- * pattern to match
+ * @param accId
+ * accession id to match
* @return
*/
- public static DBRefEntry[] searchRefs(DBRefEntry[] ref, String accId)
+ public static List<DBRefEntry> searchRefs(DBRefEntry[] refs, String accId)
{
- return searchRefs(ref, new DBRefEntry("", "", accId), matchId);
+ return searchRefs(refs, new DBRefEntry("", "", accId), matchId);
}
/**
- * Returns an array of those references that match the given entry, according
- * to the given comparator. Returns null if no matches.
+ * Returns a (possibly empty) list of those references that match the given
+ * entry, according to the given comparator.
*
* @param refs
* an array of database references to search
* @param comparator
* @return
*/
- static DBRefEntry[] searchRefs(DBRefEntry[] refs, DBRefEntry entry,
+ static List<DBRefEntry> searchRefs(DBRefEntry[] refs, DBRefEntry entry,
DbRefComp comparator)
{
+ List<DBRefEntry> rfs = new ArrayList<DBRefEntry>();
if (refs == null || entry == null)
{
- return null;
+ return rfs;
}
- List<DBRefEntry> rfs = new ArrayList<DBRefEntry>();
for (int i = 0; i < refs.length; i++)
{
if (comparator.matches(entry, refs[i]))
rfs.add(refs[i]);
}
}
- return rfs.size() == 0 ? null : rfs.toArray(new DBRefEntry[rfs.size()]);
+ return rfs;
}
interface DbRefComp
};
/**
- * accession ID and DB must be identical. Version is ignored. No map on either
- * or map but no maplist on either or maplist of map on a is equivalent to the
- * maplist of map on b.
+ * accession ID and DB must be identical, or null on a. Version is ignored. No
+ * map on either or map but no maplist on either or maplist of map on a is
+ * equivalent to the maplist of map on b.
*/
public static DbRefComp matchDbAndIdAndEitherMapOrEquivalentMapList = new DbRefComp()
{
&& refb.getSource().equals(refa.getSource()))
{
// We dont care about version
- if (refa.getAccessionId() != null && refb.getAccessionId() != null
- && refb.getAccessionId().equals(refa.getAccessionId()))
+
+ if (refa.getAccessionId() == null
+ || refa.getAccessionId().equals(refb.getAccessionId()))
{
if (refa.getMap() == null || refb.getMap() == null)
{
|| (refb.getMap().getMap() != null
&& refa.getMap().getMap() != null && (refb
.getMap().getMap().equals(refa.getMap().getMap()))))
- { // getMap().getMap().containsEither(false,refa.getMap().getMap())
+ {
return true;
}
}
return (o1 == null ? o2.equals(o1) : o1.equals(o2));
}
+ /**
+ * Selects just the DNA or protein references from a set of references
+ *
+ * @param selectDna
+ * if true, select references to 'standard' DNA databases, else to
+ * 'standard' peptide databases
+ * @param refs
+ * a set of references to select from
+ * @return
+ */
+ public static DBRefEntry[] selectDbRefs(boolean selectDna,
+ DBRefEntry[] refs)
+ {
+ return selectRefs(refs, selectDna ? DBRefSource.DNACODINGDBS
+ : DBRefSource.PROTEINDBS);
+ // could attempt to find other cross
+ // refs here - ie PDB xrefs
+ // (not dna, not protein seq)
+ }
+
+ /**
+ * Returns the (possibly empty) list of those supplied dbrefs which have the
+ * specified source database, with a case-insensitive match of source name
+ *
+ * @param dbRefs
+ * @param source
+ * @return
+ */
+ public static List<DBRefEntry> searchRefsForSource(DBRefEntry[] dbRefs,
+ String source)
+ {
+ List<DBRefEntry> matches = new ArrayList<DBRefEntry>();
+ if (dbRefs != null && source != null)
+ {
+ for (DBRefEntry dbref : dbRefs)
+ {
+ if (source.equalsIgnoreCase(dbref.getSource()))
+ {
+ matches.add(dbref);
+ }
+ }
+ }
+ return matches;
+ }
+
}
@Override
public boolean equals(Object o)
{
- // TODO should also override hashCode to ensure equal objects have equal
- // hashcodes
if (o == null || !(o instanceof MapList))
{
return false;
}
/**
+ * Returns a hashcode made from the fromRatio, toRatio, and from/to ranges
+ */
+ @Override
+ public int hashCode()
+ {
+ int hashCode = 31 * fromRatio;
+ hashCode = 31 * hashCode + toRatio;
+ hashCode = 31 * hashCode + fromShifts.toArray().hashCode();
+ hashCode = 31 * hashCode + toShifts.toArray().hashCode();
+ return hashCode;
+ }
+
+ /**
* Returns the 'from' ranges as {[start1, end1], [start2, end2], ...}
*
* @return
{
/*
* note lowest and highest values - bearing in mind the
- * direction may be revesed
+ * direction may be reversed
*/
fromLowest = Math.min(fromLowest, Math.min(from[i], from[i + 1]));
fromHighest = Math.max(fromHighest, Math.max(from[i], from[i + 1]));
*/
public void addMapList(MapList map)
{
+ if (this.equals(map))
+ {
+ return;
+ }
this.fromLowest = Math.min(fromLowest, map.fromLowest);
this.toLowest = Math.min(toLowest, map.toLowest);
this.fromHighest = Math.max(fromHighest, map.fromHighest);
}
return forwardStrand;
}
+
}
public static List<AlignedCodonFrame> findMappingsForSequence(
SequenceI sequence, List<AlignedCodonFrame> mappings)
{
+ return findMappingsForSequenceAndOthers(sequence, mappings, null);
+ }
+
+ public static List<AlignedCodonFrame> findMappingsForSequenceAndOthers(
+ SequenceI sequence, List<AlignedCodonFrame> mappings,
+ AlignmentI alignment)
+ {
List<AlignedCodonFrame> result = new ArrayList<AlignedCodonFrame>();
if (sequence == null || mappings == null)
{
{
if (mapping.involvesSequence(sequence))
{
- result.add(mapping);
+ if (alignment != null)
+ {
+ for (SequenceI otherseq : alignment.getSequences())
+ {
+ if (otherseq == sequence
+ || (otherseq.getDatasetSequence() != null && (otherseq
+ .getDatasetSequence() == sequence || otherseq
+ .getDatasetSequence() == sequence
+ .getDatasetSequence())))
+ {
+ // skip sequences in subset which directly relate to sequence
+ continue;
+ }
+ if (mapping.involvesSequence(otherseq))
+ {
+ // selected a mapping contained in subselect alignment
+ result.add(mapping);
+ break;
+ }
+ }
+ }
+ else
+ {
+ result.add(mapping);
+ }
}
}
return result;
}
/**
+ * Hides the specified sequence, or the sequences it represents
+ *
+ * @param sequence
+ * the sequence to hide, or keep as representative
+ * @param representGroup
+ * if true, hide the current selection group except for the
+ * representative sequence
+ */
+ public void hideSequences(SequenceI sequence, boolean representGroup)
+ {
+ if (selectionGroup == null || selectionGroup.getSize() < 1)
+ {
+ hideSequence(new SequenceI[] { sequence });
+ return;
+ }
+
+ if (representGroup)
+ {
+ hideRepSequences(sequence, selectionGroup);
+ setSelectionGroup(null);
+ return;
+ }
+
+ int gsize = selectionGroup.getSize();
+ SequenceI[] hseqs = selectionGroup.getSequences().toArray(
+ new SequenceI[gsize]);
+
+ hideSequence(hseqs);
+ setSelectionGroup(null);
+ sendSelection();
+ }
+
+ /**
* Set visibility for any annotations for the given sequence.
*
* @param sequenceI
protected void setSequenceAnnotationsVisible(SequenceI sequenceI,
boolean visible)
{
- for (AlignmentAnnotation ann : alignment.getAlignmentAnnotation())
+ AlignmentAnnotation[] anns = alignment.getAlignmentAnnotation();
+ if (anns != null)
{
- if (ann.sequenceRef == sequenceI)
+ for (AlignmentAnnotation ann : anns)
{
- ann.visible = visible;
+ if (ann.sequenceRef == sequenceI)
+ {
+ ann.visible = visible;
+ }
}
}
}
* all gapped visible regions
*/
int lastSeq = alignment.getHeight() - 1;
+ List<AlignedCodonFrame> seqMappings = null;
for (int seqNo = getStartSeq(); seqNo < lastSeq; seqNo++, seqOffset++)
{
sequence = getAlignment().getSequenceAt(seqNo);
{
continue;
}
- List<AlignedCodonFrame> seqMappings = MappingUtils
- .findMappingsForSequence(sequence, mappings);
+ seqMappings = MappingUtils
+ .findMappingsForSequenceAndOthers(sequence, mappings,
+ getCodingComplement().getAlignment());
if (!seqMappings.isEmpty())
{
break;
}
}
- if (sequence == null)
+ if (sequence == null || seqMappings == null || seqMappings.isEmpty())
{
/*
* No ungapped mapped sequence in middle column - do nothing
return 0;
}
MappingUtils.addSearchResults(sr, sequence,
- sequence.findPosition(middleColumn), mappings);
+ sequence.findPosition(middleColumn), seqMappings);
return seqOffset;
}
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.renderer.seqfeatures.FeatureRenderer;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
+import jalview.schemes.UserColourScheme;
import java.awt.Color;
import java.beans.PropertyChangeListener;
*/
protected float transparency = 1.0f;
- protected Map<String, Object> featureColours = new ConcurrentHashMap<String, Object>();
+ protected Map<String, FeatureColourI> featureColours = new ConcurrentHashMap<String, FeatureColourI>();
protected Map<String, Boolean> featureGroups = new ConcurrentHashMap<String, Boolean>();
- protected Object currentColour;
-
- /*
- * feature types in ordering of rendering, where last means on top
- */
protected String[] renderOrder;
+ Map<String, Float> featureOrder = null;
+
protected PropertyChangeSupport changeSupport = new PropertyChangeSupport(
this);
protected AlignViewportI av;
- /*
- * map holds per feature type, {{min, max}, {min, max}} feature score
- * values for positional and non-positional features respectively
- */
- private Map<String, float[][]> minmax = new Hashtable<String, float[][]>();
-
@Override
public AlignViewportI getViewport()
{
renderOrder = neworder;
}
+ protected Map<String, float[][]> minmax = new Hashtable<String, float[][]>();
+
public Map<String, float[][]> getMinMax()
{
return minmax;
List<String> allfeatures = new ArrayList<String>(allFeatures);
String[] oldRender = renderOrder;
renderOrder = new String[allfeatures.size()];
- Object mmrange, fc = null;
boolean initOrders = (featureOrder == null);
int opos = 0;
if (oldRender != null && oldRender.length > 0)
allfeatures.remove(oldRender[j]);
if (minmax != null)
{
- mmrange = minmax.get(oldRender[j]);
+ float[][] mmrange = minmax.get(oldRender[j]);
if (mmrange != null)
{
- fc = featureColours.get(oldRender[j]);
- if (fc != null && fc instanceof GraduatedColor
- && ((GraduatedColor) fc).isAutoScale())
+ FeatureColourI fc = featureColours.get(oldRender[j]);
+ if (fc != null && !fc.isSimpleColour() && fc.isAutoScaled())
{
- ((GraduatedColor) fc).updateBounds(
- ((float[][]) mmrange)[0][0],
- ((float[][]) mmrange)[0][1]);
+ fc.updateBounds(mmrange[0][0], mmrange[0][1]);
}
}
}
if (minmax != null)
{
// update from new features minmax if necessary
- mmrange = minmax.get(newf[i]);
+ float[][] mmrange = minmax.get(newf[i]);
if (mmrange != null)
{
- fc = featureColours.get(newf[i]);
- if (fc != null && fc instanceof GraduatedColor
- && ((GraduatedColor) fc).isAutoScale())
+ FeatureColourI fc = featureColours.get(newf[i]);
+ if (fc != null && !fc.isSimpleColour() && fc.isAutoScaled())
{
- ((GraduatedColor) fc).updateBounds(((float[][]) mmrange)[0][0],
- ((float[][]) mmrange)[0][1]);
+ fc.updateBounds(mmrange[0][0], mmrange[0][1]);
}
}
}
setOrder(newf[i], i / (float) denom);
}
// set order from newly found feature from persisted ordering.
- sortOrder[i] = 2 - ((Float) featureOrder.get(newf[i])).floatValue();
+ sortOrder[i] = 2 - featureOrder.get(newf[i]).floatValue();
if (i < iSize)
{
// only sort if we need to
/**
* get a feature style object for the given type string. Creates a
- * java.awt.Color for a featureType with no existing colourscheme. TODO:
- * replace return type with object implementing standard abstract colour/style
- * interface
+ * java.awt.Color for a featureType with no existing colourscheme.
*
* @param featureType
- * @return java.awt.Color or GraduatedColor
+ * @return
*/
@Override
- public Object getFeatureStyle(String featureType)
+ public FeatureColourI getFeatureStyle(String featureType)
{
- Object fc = featureColours.get(featureType);
+ FeatureColourI fc = featureColours.get(featureType);
if (fc == null)
{
- jalview.schemes.UserColourScheme ucs = new jalview.schemes.UserColourScheme();
- Color col = ucs.createColourFromName(featureType);
- featureColours.put(featureType, fc = col);
+ Color col = UserColourScheme.createColourFromName(featureType);
+ fc = new FeatureColour(col);
+ featureColours.put(featureType, fc);
}
return fc;
}
*/
public Color getColour(SequenceFeature feature)
{
- Object fc = getFeatureStyle(feature.getType());
- if (fc instanceof Color)
- {
- return (Color) fc;
- }
- else
- {
- if (fc instanceof GraduatedColor)
- {
- return ((GraduatedColor) fc).findColor(feature);
- }
- }
- throw new Error("Implementation Error: Unrecognised render object "
- + fc.getClass() + " for features of type " + feature.getType());
+ FeatureColourI fc = getFeatureStyle(feature.getType());
+ return fc.getColor(feature);
}
protected boolean showFeature(SequenceFeature sequenceFeature)
{
- Object fc = getFeatureStyle(sequenceFeature.type);
- if (fc instanceof GraduatedColor)
- {
- return ((GraduatedColor) fc).isColored(sequenceFeature);
- }
- else
- {
- return true;
- }
+ FeatureColourI fc = getFeatureStyle(sequenceFeature.type);
+ return fc.isColored(sequenceFeature);
}
protected boolean showFeatureOfType(String type)
}
@Override
- public void setColour(String featureType, Object col)
+ public void setColour(String featureType, FeatureColourI col)
{
- // overwrite
- // Color _col = (col instanceof Color) ? ((Color) col) : (col instanceof
- // GraduatedColor) ? ((GraduatedColor) col).getMaxColor() : null;
- // Object c = featureColours.get(featureType);
- // if (c == null || c instanceof Color || (c instanceof GraduatedColor &&
- // !((GraduatedColor)c).getMaxColor().equals(_col)))
- if (col instanceof FeatureColourI)
- {
- if (((FeatureColourI) col).isGraduatedColour())
- {
- col = new GraduatedColor((FeatureColourI) col);
- }
- else
- {
- col = ((FeatureColourI) col).getColour();
- }
- }
- featureColours.put(featureType, col);
+ featureColours.put(featureType, col);
}
public void setTransparency(float value)
return transparency;
}
- Map featureOrder = null;
-
/**
* analogous to colour - store a normalized ordering for all feature types in
* this rendering context.
{
if (featureOrder == null)
{
- featureOrder = new Hashtable();
+ featureOrder = new Hashtable<String, Float>();
}
featureOrder.put(type, new Float(position));
return position;
{
if (featureOrder.containsKey(type))
{
- return ((Float) featureOrder.get(type)).floatValue();
+ return featureOrder.get(type).floatValue();
}
}
return -1;
}
@Override
- public Map<String, Object> getFeatureColours()
+ public Map<String, FeatureColourI> getFeatureColours()
{
return featureColours;
}
* note visible feature ordering and colours before update
*/
List<String> visibleFeatures = getDisplayedFeatureTypes();
- Map<String, Object> visibleColours = new HashMap<String, Object>(
+ Map<String, FeatureColourI> visibleColours = new HashMap<String, FeatureColourI>(
getFeatureColours());
FeaturesDisplayedI av_featuresdisplayed = null;
for (int i = 0; i < data.length; i++)
{
String type = data[i][0].toString();
- setColour(type, data[i][1]); // todo : typesafety - feature color
- // interface object
+ setColour(type, (FeatureColourI) data[i][1]);
if (((Boolean) data[i][2]).booleanValue())
{
av_featuresdisplayed.setVisible(type);
{
if (featureGroups != null)
{
- ArrayList gp = new ArrayList();
+ List<String> gp = new ArrayList<String>();
- for (Object grp : featureGroups.keySet())
+ for (String grp : featureGroups.keySet())
{
Boolean state = featureGroups.get(grp);
if (state.booleanValue() == visible)
}
@Override
- public Hashtable getDisplayedFeatureCols()
+ public Map<String, FeatureColourI> getDisplayedFeatureCols()
{
- Hashtable fcols = new Hashtable();
+ Map<String, FeatureColourI> fcols = new Hashtable<String, FeatureColourI>();
if (getViewport().getFeaturesDisplayed() == null)
{
return fcols;
}
- Iterator<String> en = getViewport().getFeaturesDisplayed()
+ Iterator<String> features = getViewport().getFeaturesDisplayed()
.getVisibleFeatures();
- while (en.hasNext())
+ while (features.hasNext())
{
- String col = en.next();
- fcols.put(col, featureColours.get(col));
+ String feature = features.next();
+ fcols.put(feature, getFeatureStyle(feature));
}
return fcols;
}
*/
package jalview.viewmodel.seqfeatures;
-import jalview.schemes.GraduatedColor;
+import jalview.api.FeatureColourI;
+import jalview.schemes.FeatureColour;
import java.util.Arrays;
-import java.util.Hashtable;
import java.util.Iterator;
import java.util.Map;
import java.util.concurrent.ConcurrentHashMap;
{
String[] renderOrder;
- Map featureGroups;
+ /*
+ * map of {groupName, isDisplayed}
+ */
+ Map<String, Boolean> featureGroups;
- Map featureColours;
+ /*
+ * map of {featureType, colourScheme}
+ */
+ Map<String, FeatureColourI> featureColours;
float transparency;
- Map featureOrder;
+ Map<String, Float> featureOrder;
public FeatureRendererSettings(String[] renderOrder,
- Hashtable featureGroups, Hashtable featureColours,
- float transparency, Hashtable featureOrder)
+ Map<String, Boolean> featureGroups,
+ Map<String, FeatureColourI> featureColours, float transparency,
+ Map<String, Float> featureOrder)
{
super();
this.renderOrder = Arrays.copyOf(renderOrder, renderOrder.length);
- this.featureGroups = new ConcurrentHashMap(featureGroups);
- this.featureColours = new ConcurrentHashMap(featureColours);
+ this.featureGroups = new ConcurrentHashMap<String, Boolean>(
+ featureGroups);
+ this.featureColours = new ConcurrentHashMap<String, FeatureColourI>(
+ featureColours);
this.transparency = transparency;
- this.featureOrder = new ConcurrentHashMap(featureOrder);
+ this.featureOrder = new ConcurrentHashMap<String, Float>(featureOrder);
}
/**
jalview.viewmodel.seqfeatures.FeatureRendererModel fr)
{
renderOrder = null;
- featureGroups = new ConcurrentHashMap();
- featureColours = new ConcurrentHashMap();
- featureOrder = new ConcurrentHashMap();
+ featureGroups = new ConcurrentHashMap<String, Boolean>();
+ featureColours = new ConcurrentHashMap<String, FeatureColourI>();
+ featureOrder = new ConcurrentHashMap<String, Float>();
if (fr.renderOrder != null)
{
this.renderOrder = new String[fr.renderOrder.length];
}
if (fr.featureGroups != null)
{
- this.featureGroups = new ConcurrentHashMap(fr.featureGroups);
+ this.featureGroups = new ConcurrentHashMap<String, Boolean>(
+ fr.featureGroups);
}
if (fr.featureColours != null)
{
- this.featureColours = new ConcurrentHashMap(fr.featureColours);
+ this.featureColours = new ConcurrentHashMap<String, FeatureColourI>(
+ fr.featureColours);
}
- Iterator en = fr.featureColours.keySet().iterator();
+ Iterator<String> en = fr.featureColours.keySet().iterator();
while (en.hasNext())
{
- Object next = en.next();
- Object val = featureColours.get(next);
- if (val instanceof GraduatedColor)
+ String next = en.next();
+ FeatureColourI val = featureColours.get(next);
+ // if (val instanceof GraduatedColor)
+ if (val.isGraduatedColour() || val.isColourByLabel()) // why this test?
{
- featureColours.put(next, new GraduatedColor((GraduatedColor) val));
+ featureColours.put(next, new FeatureColour((FeatureColour) val));
}
}
this.transparency = fr.transparency;
if (fr.featureOrder != null)
{
- this.featureOrder = new ConcurrentHashMap(fr.featureOrder);
+ this.featureOrder = new ConcurrentHashMap<String, Float>(
+ fr.featureOrder);
}
}
}
.getAlignmentAnnotation();
AlignmentAnnotation rnaStruc = null;
// select rna struct to use for calculation
- for (int i = 0; i < aa.length; i++)
+ if (aa != null)
{
- if (aa[i].visible && aa[i].isRNA() && aa[i].isValidStruc())
+ for (int i = 0; i < aa.length; i++)
{
- rnaStruc = aa[i];
- break;
+ if (aa[i].visible && aa[i].isRNA() && aa[i].isValidStruc())
+ {
+ rnaStruc = aa[i];
+ break;
+ }
}
}
// check to see if its valid
import jalview.util.MessageManager;
import jalview.viewmodel.seqfeatures.FeatureRendererSettings;
-import java.util.LinkedHashSet;
+import java.util.ArrayList;
import java.util.List;
-import java.util.Set;
public abstract class AWSThread extends Thread
{
/**
* dataset sequence relationships to be propagated onto new results
*/
- protected Set<AlignedCodonFrame> codonframe = null;
+ protected List<AlignedCodonFrame> codonframe = null;
/**
* are there jobs still running in this thread.
.getCodonFrames();
if (cf != null)
{
- codonframe = new LinkedHashSet<AlignedCodonFrame>();
+ codonframe = new ArrayList<AlignedCodonFrame>();
codonframe.addAll(cf);
}
}
--- /dev/null
+package jalview.ws;
+
+import jalview.ws.seqfetcher.ASequenceFetcher;
+
+public class SequenceFetcherFactory
+{
+
+ private static SequenceFetcher instance;
+
+ /**
+ * Returns a new SequenceFetcher object, or a mock object if one has been set
+ *
+ * @return
+ */
+ public static ASequenceFetcher getSequenceFetcher()
+ {
+ return instance == null ? new SequenceFetcher() : instance;
+ }
+
+ /**
+ * Set the instance object to use (intended for unit testing with mock
+ * objects).
+ *
+ * Be sure to reset to null in the tearDown method of any tests!
+ *
+ * @param sf
+ */
+ public static void setSequenceFetcher(SequenceFetcher sf)
+ {
+ instance = sf;
+ }
+}
import jalview.datamodel.SequenceI;
import jalview.io.FormatAdapter;
import jalview.io.PDBFeatureSettings;
+import jalview.structure.StructureImportSettings;
import jalview.util.MessageManager;
import jalview.ws.ebi.EBIFetchClient;
public static final String FEATURE_RES_NUM = "RESNUM";
- private static String currentDefaultFormat = DBRefSource.PDB;
-
/*
* (non-Javadoc)
*
stopQuery();
return null;
}
- String ext = getCurrentDefaultFormat().equalsIgnoreCase("mmcif") ? ".cif"
+ String ext = StructureImportSettings.getCurrentDefaultFormat()
+ .equalsIgnoreCase("mmcif") ? ".cif"
: ".xml";
EBIFetchClient ebi = new EBIFetchClient();
file = ebi.fetchDataAsFile("pdb:" + id,
- getCurrentDefaultFormat().toLowerCase(), ext)
+ StructureImportSettings.getCurrentDefaultFormat().toLowerCase(),
+ ext)
.getAbsolutePath();
stopQuery();
if (file == null)
pdbAlignment = new FormatAdapter().readFile(file,
jalview.io.AppletFormatAdapter.FILE,
- getCurrentDefaultFormat());
+ StructureImportSettings.getCurrentDefaultFormat());
if (pdbAlignment != null)
{
List<SequenceI> toremove = new ArrayList<SequenceI>();
return 0;
}
- public static String getCurrentDefaultFormat()
- {
- return currentDefaultFormat;
- }
-
- public static void setCurrentDefaultFormat(String currentDefaultFomart)
- {
- Pdb.currentDefaultFormat = currentDefaultFomart;
- }
/**
* Returns a descriptor for suitable feature display settings with
*/
package jalview.ws.jws1;
-import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
import jalview.gui.AlignFrame;
import jalview.gui.Desktop;
import javax.swing.JMenuItem;
import javax.swing.JOptionPane;
-import ext.vamsas.MuscleWS;
import ext.vamsas.MuscleWSServiceLocator;
import ext.vamsas.MuscleWSSoapBindingStub;
import ext.vamsas.ServiceHandle;
public MsaWSClient(ext.vamsas.ServiceHandle sh, String altitle,
jalview.datamodel.AlignmentView msa, boolean submitGaps,
- boolean preserveOrder, Alignment seqdataset,
+ boolean preserveOrder, AlignmentI seqdataset,
AlignFrame _alignFrame)
{
super();
}
private void startMsaWSClient(String altitle, AlignmentView msa,
- boolean submitGaps, boolean preserveOrder, Alignment seqdataset)
+ boolean submitGaps, boolean preserveOrder, AlignmentI seqdataset)
{
if (!locateWebService())
{
try
{
- this.server = (MuscleWS) loc.getMuscleWS(new java.net.URL(WsURL));
+ this.server = loc.getMuscleWS(new java.net.URL(WsURL));
((MuscleWSSoapBindingStub) this.server).setTimeout(60000); // One minute
// timeout
} catch (Exception ex)
return (WebServiceName.indexOf("lustal") > -1); // cheat!
}
+ @Override
public void attachWSMenuEntry(JMenu msawsmenu,
final ServiceHandle serviceHandle, final AlignFrame alignFrame)
{
method.setToolTipText(WsURL);
method.addActionListener(new ActionListener()
{
+ @Override
public void actionPerformed(ActionEvent e)
{
AlignmentView msa = alignFrame.gatherSequencesForAlignment();
methodR.setToolTipText(WsURL);
methodR.addActionListener(new ActionListener()
{
+ @Override
public void actionPerformed(ActionEvent e)
{
AlignmentView msa = alignFrame.gatherSequencesForAlignment();
import jalview.analysis.AlignSeq;
import jalview.bin.Cache;
import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentOrder;
import jalview.datamodel.AlignmentView;
import jalview.datamodel.ColumnSelection;
*
* @return true if getAlignment will return a valid alignment result.
*/
+ @Override
public boolean hasResults()
{
if (subjobComplete && result != null && result.isFinished()
*
* @return boolean true if job can be submitted.
*/
+ @Override
public boolean hasValidInput()
{
if (seqs.getSeqs() != null)
String alTitle; // name which will be used to form new alignment window.
- Alignment dataset; // dataset to which the new alignment will be
+ AlignmentI dataset; // dataset to which the new alignment will be
// associated.
MsaWSThread(ext.vamsas.MuscleWS server, String wsUrl,
WebserviceInfo wsinfo, jalview.gui.AlignFrame alFrame,
String wsname, String title, AlignmentView _msa, boolean subgaps,
- boolean presorder, Alignment seqset)
+ boolean presorder, AlignmentI seqset)
{
this(server, wsUrl, wsinfo, alFrame, _msa, wsname, subgaps, presorder);
OutputHeader = wsInfo.getProgressText();
}
}
+ @Override
public boolean isCancellable()
{
return true;
}
+ @Override
public void cancelJob()
{
if (!jobComplete && jobs != null)
}
}
+ @Override
public void pollJob(AWsJob job) throws Exception
{
((MsaWSJob) job).result = server.getResult(((MsaWSJob) job).getJobId());
}
+ @Override
public void StartJob(AWsJob job)
{
if (!(job instanceof MsaWSJob))
return msa;
}
+ @Override
public void parseResult()
{
int results = 0; // number of result sets received
wsInfo.showResultsNewFrame
.addActionListener(new java.awt.event.ActionListener()
{
+ @Override
public void actionPerformed(java.awt.event.ActionEvent evt)
{
displayResults(true);
wsInfo.mergeResults
.addActionListener(new java.awt.event.ActionListener()
{
+ @Override
public void actionPerformed(java.awt.event.ActionEvent evt)
{
displayResults(false);
while (j < l)
{
if (((AlignmentOrder) alorders.get(i))
- .equals(((AlignmentOrder) alorders.get(j))))
+ .equals((alorders.get(j))))
{
alorders.remove(j);
l--;
}
}
+ @Override
public boolean canMergeResults()
{
return false;
*/
package jalview.ws.jws1;
-import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
import jalview.gui.AlignFrame;
import jalview.gui.Desktop;
import javax.swing.JMenuItem;
import javax.swing.JOptionPane;
-import ext.vamsas.SeqSearchI;
import ext.vamsas.SeqSearchServiceLocator;
import ext.vamsas.SeqSearchServiceSoapBindingStub;
import ext.vamsas.ServiceHandle;
public SeqSearchWSClient(ext.vamsas.ServiceHandle sh, String altitle,
jalview.datamodel.AlignmentView msa, String db,
- Alignment seqdataset, AlignFrame _alignFrame)
+ AlignmentI seqdataset, AlignFrame _alignFrame)
{
super();
alignFrame = _alignFrame;
}
private void startSeqSearchClient(String altitle, AlignmentView msa,
- String db, Alignment seqdataset)
+ String db, AlignmentI seqdataset)
{
if (!locateWebService())
{
try
{
- this.server = (SeqSearchI) loc.getSeqSearchService(new java.net.URL(
+ this.server = loc.getSeqSearchService(new java.net.URL(
WsURL));
((SeqSearchServiceSoapBindingStub) this.server).setTimeout(60000); // One
// minute
return dbs;
}
+ @Override
public void attachWSMenuEntry(JMenu wsmenu, final ServiceHandle sh,
final AlignFrame af)
{
method.setToolTipText(sh.getEndpointURL());
method.addActionListener(new ActionListener()
{
+ @Override
public void actionPerformed(ActionEvent e)
{
// use same input gatherer as for secondary structure prediction
final String searchdb = dbs[db];
method.addActionListener(new ActionListener()
{
+ @Override
public void actionPerformed(ActionEvent e)
{
AlignmentView msa = af.gatherSeqOrMsaForSecStrPrediction();
package jalview.ws.jws1;
import jalview.analysis.AlignSeq;
+import jalview.api.FeatureColourI;
import jalview.bin.Cache;
import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
*
* @return null or { Alignment(+features and annotation), NewickFile)}
*/
- public Object[] getAlignment(Alignment dataset,
- Map<String, Object> featureColours)
+ public Object[] getAlignment(AlignmentI dataset,
+ Map<String, FeatureColourI> featureColours)
{
if (result != null && result.isFinished())
String alTitle; // name which will be used to form new alignment window.
- Alignment dataset; // dataset to which the new alignment will be
+ AlignmentI dataset; // dataset to which the new alignment will be
// associated.
SeqSearchWSThread(ext.vamsas.SeqSearchI server, String wsUrl,
WebserviceInfo wsinfo, jalview.gui.AlignFrame alFrame,
String wsname, String title, AlignmentView _msa, String db,
- Alignment seqset)
+ AlignmentI seqset)
{
this(server, wsUrl, wsinfo, alFrame, _msa, wsname, db);
OutputHeader = wsInfo.getProgressText();
// NewickFile nf[] = new NewickFile[jobs.length];
for (int j = 0; j < jobs.length; j++)
{
- Map<String, Object> featureColours = new HashMap<String, Object>();
+ Map<String, FeatureColourI> featureColours = new HashMap<String, FeatureColourI>();
Alignment al = null;
NewickFile nf = null;
if (jobs[j].hasResults())
*/
package jalview.ws.jws2;
+import jalview.api.AlignCalcWorkerI;
+import jalview.api.FeatureColourI;
import jalview.bin.Cache;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.GraphLine;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
-import jalview.schemes.GraduatedColor;
+import jalview.schemes.FeatureColour;
import jalview.schemes.UserColourScheme;
import jalview.ws.jws2.jabaws2.Jws2Instance;
import jalview.ws.params.WsParamSetI;
annot.description += "<br/>" + threshNote;
}
annot.description += "</html>";
- Color col = new UserColourScheme(typeName)
- .createColourFromName(typeName + scr.getMethod());
+ Color col = UserColourScheme.createColourFromName(typeName
+ + scr.getMethod());
for (int p = 0, ps = annot.annotations.length; p < ps; p++)
{
if (annot.annotations[p] != null)
.cloneFeatureRenderer();
for (String ft : fc.keySet())
{
- Object gc = fr.getFeatureStyle(ft);
- if (gc instanceof Color)
+ FeatureColourI gc = fr.getFeatureStyle(ft);
+ if (gc.isSimpleColour())
{
// set graduated color as fading to white for minimum, and
// autoscaling to values on alignment
- GraduatedColor ggc = new GraduatedColor(Color.white,
- (Color) gc, Float.MIN_VALUE, Float.MAX_VALUE);
+ FeatureColourI ggc = new FeatureColour(Color.white,
+ gc.getColour(), Float.MIN_VALUE, Float.MAX_VALUE);
ggc.setAutoScaled(true);
fr.setColour(ft, ggc);
}
*/
package jalview.ws.jws2;
-import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.AlignmentView;
import jalview.gui.AlignFrame;
import jalview.gui.Desktop;
public MsaWSClient(Jws2Instance sh, String altitle,
jalview.datamodel.AlignmentView msa, boolean submitGaps,
- boolean preserveOrder, Alignment seqdataset,
+ boolean preserveOrder, AlignmentI seqdataset,
AlignFrame _alignFrame)
{
this(sh, null, null, false, altitle, msa, submitGaps, preserveOrder,
public MsaWSClient(Jws2Instance sh, WsParamSetI preset, String altitle,
jalview.datamodel.AlignmentView msa, boolean submitGaps,
- boolean preserveOrder, Alignment seqdataset,
+ boolean preserveOrder, AlignmentI seqdataset,
AlignFrame _alignFrame)
{
this(sh, preset, null, false, altitle, msa, submitGaps, preserveOrder,
public MsaWSClient(Jws2Instance sh, WsParamSetI preset,
List<Argument> arguments, boolean editParams, String altitle,
jalview.datamodel.AlignmentView msa, boolean submitGaps,
- boolean preserveOrder, Alignment seqdataset,
+ boolean preserveOrder, AlignmentI seqdataset,
AlignFrame _alignFrame)
{
super(_alignFrame, preset, arguments);
}
private void startMsaWSClient(String altitle, AlignmentView msa,
- boolean submitGaps, boolean preserveOrder, Alignment seqdataset)
+ boolean submitGaps, boolean preserveOrder, AlignmentI seqdataset)
{
// if (!locateWebService())
// {
*
* @return true if getAlignment will return a valid alignment result.
*/
+ @Override
public boolean hasResults()
{
if (subjobComplete
*
* @return boolean true if job can be submitted.
*/
+ @Override
public boolean hasValidInput()
{
// TODO: get attributes for this MsaWS instance to check if it can do two
String alTitle; // name which will be used to form new alignment window.
- Alignment dataset; // dataset to which the new alignment will be
+ AlignmentI dataset; // dataset to which the new alignment will be
// associated.
String wsUrl, WebserviceInfo wsinfo,
jalview.gui.AlignFrame alFrame, String wsname, String title,
AlignmentView _msa, boolean subgaps, boolean presorder,
- Alignment seqset)
+ AlignmentI seqset)
{
this(server2, wsUrl, wsinfo, alFrame, _msa, wsname, subgaps, presorder);
OutputHeader = wsInfo.getProgressText();
return validInput;
}
+ @Override
public boolean isCancellable()
{
return true;
}
+ @Override
public void cancelJob()
{
if (!jobComplete && jobs != null)
}
}
+ @Override
public void pollJob(AWsJob job) throws Exception
{
// TODO: investigate if we still need to cast here in J1.6
return changed;
}
+ @Override
public void StartJob(AWsJob job)
{
Exception lex = null;
}
}
+ @Override
public void parseResult()
{
long progbar = System.currentTimeMillis();
wsInfo.showResultsNewFrame
.addActionListener(new java.awt.event.ActionListener()
{
+ @Override
public void actionPerformed(java.awt.event.ActionEvent evt)
{
displayResults(true);
wsInfo.mergeResults
.addActionListener(new java.awt.event.ActionListener()
{
+ @Override
public void actionPerformed(java.awt.event.ActionEvent evt)
{
displayResults(false);
// becomes null if the alignment window was closed before the alignment
// job finished.
AlignmentI copyComplement = new Alignment(complement);
+ // todo should this be done by copy constructor?
+ copyComplement.setGapCharacter(complement.getGapCharacter());
+ // share the same dataset (and the mappings it holds)
+ copyComplement.setDataset(complement.getDataset());
copyComplement.alignAs(al);
if (copyComplement.getHeight() > 0)
{
}
}
+ @Override
public boolean canMergeResults()
{
return false;
/**
* Constructor
*/
- public ASequenceFetcher()
+ protected ASequenceFetcher()
{
super();
* if true, only fetch from nucleotide data sources, else peptide
* @return
*/
- public SequenceI[] getSequences(DBRefEntry[] refs, boolean dna)
+ public SequenceI[] getSequences(List<DBRefEntry> refs, boolean dna)
{
Vector<SequenceI> rseqs = new Vector<SequenceI>();
Hashtable<String, List<String>> queries = new Hashtable<String, List<String>>();
- for (int r = 0; r < refs.length; r++)
+ for (DBRefEntry ref : refs)
{
- if (!queries.containsKey(refs[r].getSource()))
+ if (!queries.containsKey(ref.getSource()))
{
- queries.put(refs[r].getSource(), new ArrayList<String>());
+ queries.put(ref.getSource(), new ArrayList<String>());
}
- List<String> qset = queries.get(refs[r].getSource());
- if (!qset.contains(refs[r].getAccessionId()))
+ List<String> qset = queries.get(ref.getSource());
+ if (!qset.contains(ref.getAccessionId()))
{
- qset.add(refs[r].getAccessionId());
+ qset.add(ref.getAccessionId());
}
}
Enumeration<String> e = queries.keys();
for (int is = 0; is < seqs.length; is++)
{
rseqs.addElement(seqs[is]);
- DBRefEntry[] frefs = DBRefUtils.searchRefs(seqs[is]
+ List<DBRefEntry> frefs = DBRefUtils.searchRefs(seqs[is]
.getDBRefs(), new DBRefEntry(db, null, null));
- if (frefs != null)
+ for (DBRefEntry dbr : frefs)
{
- for (DBRefEntry dbr : frefs)
- {
- queriesFound.add(dbr.getAccessionId());
- queriesMade.remove(dbr.getAccessionId());
- }
+ queriesFound.add(dbr.getAccessionId());
+ queriesMade.remove(dbr.getAccessionId());
}
seqs[is] = null;
}
private String type;
- private int wrapHeight;
-
private static final int MAX_ID_LENGTH = 30;
public String getSeqName()
this.type = type;
}
- public int getWrapHeight()
- {
- return wrapHeight;
- }
-
- public void setWrapHeight(int wrapHeight)
- {
- this.wrapHeight = wrapHeight;
- }
}
import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue;
import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.CrossRefDb;
import jalview.xml.binding.sifts.Entry.Entity.Segment.ListResidue.Residue.ResidueDetail;
-import jalview.xml.binding.sifts.Entry.ListDB.Db;
import java.io.File;
import java.io.FileInputStream;
-import java.io.FileNotFoundException;
import java.io.FileOutputStream;
import java.io.IOException;
import java.io.InputStream;
import java.util.HashMap;
import java.util.HashSet;
import java.util.List;
+import java.util.Map;
+import java.util.Set;
import java.util.TreeMap;
import java.util.zip.GZIPInputStream;
import javax.xml.bind.JAXBContext;
-import javax.xml.bind.JAXBException;
import javax.xml.bind.Unmarshaller;
-import javax.xml.stream.FactoryConfigurationError;
import javax.xml.stream.XMLInputFactory;
-import javax.xml.stream.XMLStreamException;
import javax.xml.stream.XMLStreamReader;
import MCview.Atom;
import MCview.PDBChain;
-import MCview.PDBfile;
public class SiftsClient implements SiftsClientI
{
private String structId;
- private String segStartEnd;
-
private CoordinateSys seqCoordSys = CoordinateSys.UNIPROT;
private static final int BUFFER_SIZE = 4096;
private HashSet<String> curDBRefAccessionIdsString;
- public enum CoordinateSys
+ private enum CoordinateSys
{
UNIPROT("UniProt"), PDB("PDBresnum"), PDBe("PDBe");
private String name;
}
};
- public enum ResidueDetailType
+ private enum ResidueDetailType
{
NAME_SEC_STRUCTURE("nameSecondaryStructure"), CODE_SEC_STRUCTURE(
"codeSecondaryStructure"), ANNOTATION("Annotation");
siftsEntry = parseSIFTs(siftsFile);
}
- /**
- * Construct an instance of SiftsClient using the supplied SIFTs file. Note:
- * The SIFTs file should correspond to the PDB Id in PDBfile instance
- *
- * @param pdbId
- * @param siftsFile
- * @throws SiftsException
- * @throws Exception
- */
- public SiftsClient(PDBfile pdb, File siftsFile) throws SiftsException
- {
- this.pdb = pdb;
- this.pdbId = pdb.getId();
- siftsEntry = parseSIFTs(siftsFile);
- }
/**
* Parse the given SIFTs File and return a JAXB POJO of parsed data
.createXMLStreamReader(gzis);
Unmarshaller um = jc.createUnmarshaller();
return (Entry) um.unmarshal(streamReader);
- } catch (JAXBException e)
- {
- e.printStackTrace();
- throw new SiftsException(e.getMessage());
- } catch (FileNotFoundException e)
- {
- e.printStackTrace();
- throw new SiftsException(e.getMessage());
- } catch (XMLStreamException e)
- {
- e.printStackTrace();
- throw new SiftsException(e.getMessage());
- } catch (FactoryConfigurationError e)
- {
- e.printStackTrace();
- throw new SiftsException(e.getMessage());
- } catch (IOException e)
+ } catch (Exception e)
{
e.printStackTrace();
throw new SiftsException(e.getMessage());
* - DBRefEntry to validate
* @return true validation is successful otherwise false is returned.
*/
- private boolean isValidDBRefEntry(DBRefEntryI entry)
+ boolean isValidDBRefEntry(DBRefEntryI entry)
{
return entry != null && entry.getAccessionId() != null
&& isFoundInSiftsEntry(entry.getAccessionId());
public HashMap<Integer, int[]> getGreedyMapping(String entityId,
SequenceI seq, java.io.PrintStream os) throws SiftsException
{
- ArrayList<Integer> omitNonObserved = new ArrayList<Integer>();
+ List<Integer> omitNonObserved = new ArrayList<Integer>();
int nonObservedShiftIndex = 0;
// System.out.println("Generating mappings for : " + entityId);
Entity entity = null;
TreeMap<Integer, String> resNumMap = new TreeMap<Integer, String>();
List<Segment> segments = entity.getSegment();
+ SegmentHelperPojo shp = new SegmentHelperPojo(seq, mapping, resNumMap,
+ omitNonObserved, nonObservedShiftIndex);
+ processSegments(segments, shp);
+ try
+ {
+ populateAtomPositions(entityId, mapping);
+ } catch (Exception e)
+ {
+ e.printStackTrace();
+ }
+ if (seqCoordSys == CoordinateSys.UNIPROT)
+ {
+ padWithGaps(resNumMap, omitNonObserved);
+ }
+ int seqStart = UNASSIGNED;
+ int seqEnd = UNASSIGNED;
+ int pdbStart = UNASSIGNED;
+ int pdbEnd = UNASSIGNED;
+
+ Integer[] keys = mapping.keySet().toArray(new Integer[0]);
+ Arrays.sort(keys);
+ if (keys.length < 1)
+ {
+ throw new SiftsException(">>> Empty SIFTS mapping generated!!");
+ }
+ seqStart = keys[0];
+ seqEnd = keys[keys.length - 1];
+
+ String matchedSeq = originalSeq;
+ if (seqStart != UNASSIGNED)
+ {
+ pdbStart = mapping.get(seqStart)[PDB_RES_POS];
+ pdbEnd = mapping.get(seqEnd)[PDB_RES_POS];
+ int orignalSeqStart = seq.getStart();
+ if (orignalSeqStart >= 1)
+ {
+ int subSeqStart = (seqStart >= orignalSeqStart) ? seqStart
+ - orignalSeqStart : 0;
+ int subSeqEnd = seqEnd - (orignalSeqStart - 1);
+ subSeqEnd = originalSeq.length() < subSeqEnd ? originalSeq.length()
+ : subSeqEnd;
+ matchedSeq = originalSeq.substring(subSeqStart, subSeqEnd);
+ }
+ else
+ {
+ matchedSeq = originalSeq.substring(1, originalSeq.length());
+ }
+ }
+
+ StringBuilder targetStrucSeqs = new StringBuilder();
+ for (String res : resNumMap.values())
+ {
+ targetStrucSeqs.append(res);
+ }
+
+ if (os != null)
+ {
+ MappingOutputPojo mop = new MappingOutputPojo();
+ mop.setSeqStart(pdbStart);
+ mop.setSeqEnd(pdbEnd);
+ mop.setSeqName(seq.getName());
+ mop.setSeqResidue(matchedSeq);
+
+ mop.setStrStart(seqStart);
+ mop.setStrEnd(seqEnd);
+ mop.setStrName(structId);
+ mop.setStrResidue(targetStrucSeqs.toString());
+
+ mop.setType("pep");
+ os.print(getMappingOutput(mop).toString());
+ os.println();
+ }
+ return mapping;
+ }
+
+ void processSegments(List<Segment> segments, SegmentHelperPojo shp)
+ {
+ SequenceI seq = shp.getSeq();
+ HashMap<Integer, int[]> mapping = shp.getMapping();
+ TreeMap<Integer, String> resNumMap = shp.getResNumMap();
+ List<Integer> omitNonObserved = shp.getOmitNonObserved();
+ int nonObservedShiftIndex = shp.getNonObservedShiftIndex();
for (Segment segment : segments)
{
- segStartEnd = segment.getStart() + " - " + segment.getEnd();
- // System.out.println("Mapping segments : " + segment.getSegId() + "\\"
+ // System.out.println("Mapping segments : " + segment.getSegId() + "\\"s
// + segStartEnd);
List<Residue> residues = segment.getListResidue().getResidue();
for (Residue residue : residues)
}
}
}
- try
- {
- populateAtomPositions(entityId, mapping);
- } catch (Exception e)
- {
- e.printStackTrace();
- }
- if (seqCoordSys == CoordinateSys.UNIPROT)
- {
- padWithGaps(resNumMap, omitNonObserved);
- }
- int seqStart = UNASSIGNED;
- int seqEnd = UNASSIGNED;
- int pdbStart = UNASSIGNED;
- int pdbEnd = UNASSIGNED;
-
- Integer[] keys = mapping.keySet().toArray(new Integer[0]);
- Arrays.sort(keys);
- if (keys.length < 1)
- {
- throw new SiftsException(">>> Empty SIFTS mapping generated!!");
- }
- seqStart = keys[0];
- seqEnd = keys[keys.length - 1];
-
- String matchedSeq = originalSeq;
- if (seqStart != UNASSIGNED)
- {
- pdbStart = mapping.get(seqStart)[PDB_RES_POS];
- pdbEnd = mapping.get(seqEnd)[PDB_RES_POS];
- int orignalSeqStart = seq.getStart();
- if (orignalSeqStart >= 1)
- {
- int subSeqStart = (seqStart >= orignalSeqStart) ? seqStart
- - orignalSeqStart : 0;
- int subSeqEnd = seqEnd - (orignalSeqStart - 1);
- subSeqEnd = originalSeq.length() < subSeqEnd ? originalSeq.length()
- : subSeqEnd;
- matchedSeq = originalSeq.substring(subSeqStart, subSeqEnd);
- }
- else
- {
- matchedSeq = originalSeq.substring(1, originalSeq.length());
- }
- }
-
- StringBuilder targetStrucSeqs = new StringBuilder();
- for (String res : resNumMap.values())
- {
- targetStrucSeqs.append(res);
- }
-
- if (os != null)
- {
- MappingOutputPojo mop = new MappingOutputPojo();
- mop.setSeqStart(pdbStart);
- mop.setSeqEnd(pdbEnd);
- mop.setSeqName(seq.getName());
- mop.setSeqResidue(matchedSeq);
-
- mop.setStrStart(seqStart);
- mop.setStrEnd(seqEnd);
- mop.setStrName(structId);
- mop.setStrResidue(targetStrucSeqs.toString());
-
- mop.setType("pep");
- os.print(getMappingOutput(mop).toString());
- }
- return mapping;
}
-
/**
*
* @param chainId
* Two dimension array of residue index versus atom position
* @throws IllegalArgumentException
* Thrown if chainId or mapping is null
+ * @throws SiftsException
*/
- void populateAtomPositions(String chainId,
- HashMap<Integer, int[]> mapping) throws IllegalArgumentException
+ void populateAtomPositions(String chainId, Map<Integer, int[]> mapping)
+ throws IllegalArgumentException, SiftsException
{
try
{
map[PDB_ATOM_POS] = getAtomIndex(map[PDB_RES_POS], chain.atoms);
}
}
+ } catch (NullPointerException e)
+ {
+ throw new SiftsException(e.getMessage());
} catch (Exception e)
{
- e.printStackTrace();
+ throw new SiftsException(e.getMessage());
}
}
*/
private boolean isResidueObserved(Residue residue)
{
- HashSet<String> annotations = getResidueAnnotaitons(residue,
+ Set<String> annotations = getResidueAnnotaitons(residue,
ResidueDetailType.ANNOTATION);
if (annotations == null || annotations.isEmpty())
{
* @param type
* @return
*/
- private HashSet<String> getResidueAnnotaitons(Residue residue,
+ private Set<String> getResidueAnnotaitons(Residue residue,
ResidueDetailType type)
{
HashSet<String> foundAnnotations = new HashSet<String>();
private boolean isFoundInSiftsEntry(String accessionId)
{
- HashSet<String> siftsDBRefs = getAllMappingAccession();
+ Set<String> siftsDBRefs = getAllMappingAccession();
return accessionId != null
&& siftsDBRefs.contains(accessionId.toLowerCase());
}
*
* @param resNumMap
*/
- void padWithGaps(TreeMap<Integer, String> resNumMap,
- ArrayList<Integer> omitNonObserved)
+ void padWithGaps(Map<Integer, String> resNumMap,
+ List<Integer> omitNonObserved)
{
if (resNumMap == null || resNumMap.isEmpty())
{
return;
}
Integer[] keys = resNumMap.keySet().toArray(new Integer[0]);
- Arrays.sort(keys);
+ // Arrays.sort(keys);
int firstIndex = keys[0];
int lastIndex = keys[keys.length - 1];
// System.out.println("Min value " + firstIndex);
@Override
public Entity getEntityById(String id) throws SiftsException
{
- // Sometimes SIFTS mappings are wrongly swapped between different chains of
- // a PDB entry. This results to wrong mappings being generated. The boolean
- // flag 'isGetEntityIdDirectly, determines whether an entity to process is
- // determined by a greedy heuristic search or by just matching the Chain Id
- // directly against the entity Id tag. Setting the default value to 'false'
- // utilise the heuristic search which always produces correct mappings but
- // less optimised processing, where as changing the value to 'true'
- // optimises performance but might result to incorrect mapping in some cases
- // where SIFTS mappings are wrongly swapped between different chains.
- boolean isGetEntityIdDirectly = false;
- if (isGetEntityIdDirectly)
- {
- List<Entity> entities = siftsEntry.getEntity();
- for (Entity entity : entities)
- {
- if (!entity.getEntityId().equalsIgnoreCase(id))
- {
- continue;
- }
- return entity;
- }
- }
+ // Determines an entity to process by performing a heuristic matching of all
+ // Entities with the given chainId and choosing the best matching Entity
Entity entity = getEntityByMostOptimalMatchedId(id);
if (entity != null)
{
}
}
}
- sPojo[count].pid = 100 * (sPojo[count].chainIdFreq / sPojo[count].resCount);
+ sPojo[count].pid = (100 * sPojo[count].chainIdFreq)
+ / sPojo[count].resCount;
++count;
}
Arrays.sort(sPojo, Collections.reverseOrder());
return null;
}
- public class SiftsEntitySortPojo implements
+ private class SiftsEntitySortPojo implements
Comparable<SiftsEntitySortPojo>
{
public String entityId;
}
}
- @Override
- public String[] getEntryDBs()
+ private class SegmentHelperPojo
{
- System.out.println("\nListing DB entries...");
- List<String> availDbs = new ArrayList<String>();
- List<Db> dbs = siftsEntry.getListDB().getDb();
- for (Db db : dbs)
+ private SequenceI seq;
+
+ private HashMap<Integer, int[]> mapping;
+
+ private TreeMap<Integer, String> resNumMap;
+
+ private List<Integer> omitNonObserved;
+
+ private int nonObservedShiftIndex;
+
+ public SegmentHelperPojo(SequenceI seq,
+ HashMap<Integer, int[]> mapping,
+ TreeMap<Integer, String> resNumMap,
+ List<Integer> omitNonObserved, int nonObservedShiftIndex)
+ {
+ setSeq(seq);
+ setMapping(mapping);
+ setResNumMap(resNumMap);
+ setOmitNonObserved(omitNonObserved);
+ setNonObservedShiftIndex(nonObservedShiftIndex);
+ }
+
+ public SequenceI getSeq()
+ {
+ return seq;
+ }
+
+ public void setSeq(SequenceI seq)
+ {
+ this.seq = seq;
+ }
+
+ public HashMap<Integer, int[]> getMapping()
+ {
+ return mapping;
+ }
+
+ public void setMapping(HashMap<Integer, int[]> mapping)
+ {
+ this.mapping = mapping;
+ }
+
+ public TreeMap<Integer, String> getResNumMap()
+ {
+ return resNumMap;
+ }
+
+ public void setResNumMap(TreeMap<Integer, String> resNumMap)
+ {
+ this.resNumMap = resNumMap;
+ }
+
+ public List<Integer> getOmitNonObserved()
{
- availDbs.add(db.getDbSource());
- System.out.println(db.getDbSource() + " | " + db.getDbCoordSys());
+ return omitNonObserved;
+ }
+
+ public void setOmitNonObserved(List<Integer> omitNonObserved)
+ {
+ this.omitNonObserved = omitNonObserved;
+ }
+
+ public int getNonObservedShiftIndex()
+ {
+ return nonObservedShiftIndex;
+ }
+
+ public void setNonObservedShiftIndex(int nonObservedShiftIndex)
+ {
+ this.nonObservedShiftIndex = nonObservedShiftIndex;
}
- return availDbs.toArray(new String[0]);
}
@Override
output.append("Length of alignment = " + seqRes.length()).append(
NEWLINE);
output.append(new Format("Percentage ID = %2.2f").form(pid));
- output.append(NEWLINE);
return output;
}
}
@Override
- public String getDbEvidence()
- {
- return siftsEntry.getDbEvidence();
- }
-
- @Override
public String getDbSource()
{
return siftsEntry.getDbSource();
import jalview.datamodel.SequenceI;
import jalview.schemes.ColourSchemeI;
import jalview.schemes.TaylorColourScheme;
-import jalview.structure.StructureViewSettings;
+import jalview.structure.StructureImportSettings;
import java.awt.Color;
import java.util.Vector;
public void setUp()
{
System.out.println("setup");
- StructureViewSettings.setShowSeqFeatures(true);
+ StructureImportSettings.setShowSeqFeatures(true);
c = new PDBChain("1GAQ", "A");
}
import static org.testng.AssertJUnit.assertEquals;
import static org.testng.AssertJUnit.assertFalse;
+import static org.testng.AssertJUnit.assertNotNull;
import static org.testng.AssertJUnit.assertNull;
import static org.testng.AssertJUnit.assertSame;
import static org.testng.AssertJUnit.assertTrue;
import java.io.IOException;
import java.util.ArrayList;
import java.util.Arrays;
-import java.util.Iterator;
import java.util.LinkedHashMap;
import java.util.List;
import java.util.Map;
@Test(groups = { "Functional" })
public void testMakeCdsAlignment()
{
+ /*
+ * scenario:
+ * dna1 --> [4, 6] [10,12] --> pep1
+ * dna2 --> [1, 3] [7, 9] [13,15] --> pep1
+ */
SequenceI dna1 = new Sequence("dna1", "aaaGGGcccTTTaaa");
SequenceI dna2 = new Sequence("dna2", "GGGcccTTTaaaCCC");
SequenceI pep1 = new Sequence("pep1", "GF");
SequenceI pep2 = new Sequence("pep2", "GFP");
+ pep1.addDBRef(new DBRefEntry("UNIPROT", "0", "pep1"));
+ pep2.addDBRef(new DBRefEntry("UNIPROT", "0", "pep2"));
dna1.createDatasetSequence();
dna2.createDatasetSequence();
pep1.createDatasetSequence();
pep2.createDatasetSequence();
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds1", 4, 6, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds2", 10, 12, 0f,
- null));
- dna2.addSequenceFeature(new SequenceFeature("CDS", "cds3", 1, 3, 0f,
- null));
- dna2.addSequenceFeature(new SequenceFeature("CDS", "cds4", 7, 9, 0f,
- null));
- dna2.addSequenceFeature(new SequenceFeature("CDS", "cds5", 13, 15, 0f,
- null));
AlignmentI dna = new Alignment(new SequenceI[] { dna1, dna2 });
dna.setDataset(null);
- List<AlignedCodonFrame> mappings = new ArrayList<AlignedCodonFrame>();
+ /*
+ * need a sourceDbRef if we are to construct dbrefs to the CDS
+ * sequence
+ */
+ DBRefEntry dbref = new DBRefEntry("ENSEMBL", "0", "dna1");
+ dna1.getDatasetSequence().setSourceDBRef(dbref);
+ dbref = new DBRefEntry("ENSEMBL", "0", "dna2");
+ dna2.getDatasetSequence().setSourceDBRef(dbref);
+
+ /*
+ * CDS sequences are 'discovered' from dna-to-protein mappings on the alignment
+ * dataset (e.g. added from dbrefs by CrossRef.findXrefSequences)
+ */
MapList map = new MapList(new int[] { 4, 6, 10, 12 },
new int[] { 1, 2 }, 3, 1);
AlignedCodonFrame acf = new AlignedCodonFrame();
acf.addMap(dna1.getDatasetSequence(), pep1.getDatasetSequence(), map);
- mappings.add(acf);
+ dna.addCodonFrame(acf);
map = new MapList(new int[] { 1, 3, 7, 9, 13, 15 }, new int[] { 1, 3 },
3, 1);
acf = new AlignedCodonFrame();
acf.addMap(dna2.getDatasetSequence(), pep2.getDatasetSequence(), map);
- mappings.add(acf);
+ dna.addCodonFrame(acf);
/*
* execute method under test:
*/
AlignmentI cds = AlignmentUtils.makeCdsAlignment(new SequenceI[] {
- dna1, dna2 }, mappings, dna);
+ dna1, dna2 }, dna.getDataset(), null);
+ /*
+ * verify cds sequences
+ */
assertEquals(2, cds.getSequences().size());
- assertEquals("GGGTTT", cds.getSequenceAt(0)
- .getSequenceAsString());
- assertEquals("GGGTTTCCC", cds.getSequenceAt(1)
- .getSequenceAsString());
+ assertEquals("GGGTTT", cds.getSequenceAt(0).getSequenceAsString());
+ assertEquals("GGGTTTCCC", cds.getSequenceAt(1).getSequenceAsString());
/*
* verify shared, extended alignment dataset
*/
assertSame(dna.getDataset(), cds.getDataset());
- assertTrue(dna.getDataset().getSequences()
- .contains(cds.getSequenceAt(0).getDatasetSequence()));
- assertTrue(dna.getDataset().getSequences()
- .contains(cds.getSequenceAt(1).getDatasetSequence()));
+ SequenceI cds1Dss = cds.getSequenceAt(0).getDatasetSequence();
+ SequenceI cds2Dss = cds.getSequenceAt(1).getDatasetSequence();
+ assertTrue(dna.getDataset().getSequences().contains(cds1Dss));
+ assertTrue(dna.getDataset().getSequences().contains(cds2Dss));
+
+ /*
+ * verify CDS has a dbref with mapping to peptide
+ */
+ assertNotNull(cds1Dss.getDBRefs());
+ assertEquals(1, cds1Dss.getDBRefs().length);
+ dbref = cds1Dss.getDBRefs()[0];
+ assertEquals("UNIPROT", dbref.getSource());
+ assertEquals("0", dbref.getVersion());
+ assertEquals("pep1", dbref.getAccessionId());
+ assertNotNull(dbref.getMap());
+ assertSame(pep1.getDatasetSequence(), dbref.getMap().getTo());
+ MapList cdsMapping = new MapList(new int[] { 1, 6 },
+ new int[] { 1, 2 }, 3, 1);
+ assertEquals(cdsMapping, dbref.getMap().getMap());
+
+ /*
+ * verify peptide has added a dbref with reverse mapping to CDS
+ */
+ assertNotNull(pep1.getDBRefs());
+ assertEquals(2, pep1.getDBRefs().length);
+ dbref = pep1.getDBRefs()[1];
+ assertEquals("ENSEMBL", dbref.getSource());
+ assertEquals("0", dbref.getVersion());
+ assertEquals("CDS|dna1", dbref.getAccessionId());
+ assertNotNull(dbref.getMap());
+ assertSame(cds1Dss, dbref.getMap().getTo());
+ assertEquals(cdsMapping.getInverse(), dbref.getMap().getMap());
/*
- * Verify mappings from CDS to peptide and cDNA to CDS
+ * Verify mappings from CDS to peptide, cDNA to CDS, and cDNA to peptide
* the mappings are on the shared alignment dataset
+ * 6 mappings, 2*(DNA->CDS), 2*(DNA->Pep), 2*(CDS->Pep)
*/
- assertSame(dna.getCodonFrames(), cds.getCodonFrames());
- List<AlignedCodonFrame> cdsMappings = cds.getCodonFrames();
- assertEquals(2, cdsMappings.size());
-
+ List<AlignedCodonFrame> cdsMappings = cds.getDataset().getCodonFrames();
+ assertEquals(6, cdsMappings.size());
+
/*
+ * verify that mapping sets for dna and cds alignments are different
+ * [not current behaviour - all mappings are on the alignment dataset]
+ */
+ // select -> subselect type to test.
+ // Assert.assertNotSame(dna.getCodonFrames(), cds.getCodonFrames());
+ // assertEquals(4, dna.getCodonFrames().size());
+ // assertEquals(4, cds.getCodonFrames().size());
+
+ /*
+ * Two mappings involve pep1 (dna to pep1, cds to pep1)
* Mapping from pep1 to GGGTTT in first new exon sequence
*/
- List<AlignedCodonFrame> pep1Mapping = MappingUtils
+ List<AlignedCodonFrame> pep1Mappings = MappingUtils
.findMappingsForSequence(pep1, cdsMappings);
- assertEquals(1, pep1Mapping.size());
+ assertEquals(2, pep1Mappings.size());
+ List<AlignedCodonFrame> mappings = MappingUtils
+ .findMappingsForSequence(cds.getSequenceAt(0), pep1Mappings);
+ assertEquals(1, mappings.size());
+
// map G to GGG
- SearchResults sr = MappingUtils
- .buildSearchResults(pep1, 1, cdsMappings);
+ SearchResults sr = MappingUtils.buildSearchResults(pep1, 1, mappings);
assertEquals(1, sr.getResults().size());
Match m = sr.getResults().get(0);
- assertSame(cds.getSequenceAt(0).getDatasetSequence(),
- m.getSequence());
+ assertSame(cds1Dss, m.getSequence());
assertEquals(1, m.getStart());
assertEquals(3, m.getEnd());
// map F to TTT
- sr = MappingUtils.buildSearchResults(pep1, 2, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep1, 2, mappings);
m = sr.getResults().get(0);
- assertSame(cds.getSequenceAt(0).getDatasetSequence(),
- m.getSequence());
+ assertSame(cds1Dss, m.getSequence());
assertEquals(4, m.getStart());
assertEquals(6, m.getEnd());
/*
- * Mapping from pep2 to GGGTTTCCC in second new exon sequence
+ * Two mappings involve pep2 (dna to pep2, cds to pep2)
+ * Verify mapping from pep2 to GGGTTTCCC in second new exon sequence
*/
- List<AlignedCodonFrame> pep2Mapping = MappingUtils
+ List<AlignedCodonFrame> pep2Mappings = MappingUtils
.findMappingsForSequence(pep2, cdsMappings);
- assertEquals(1, pep2Mapping.size());
+ assertEquals(2, pep2Mappings.size());
+ mappings = MappingUtils.findMappingsForSequence(cds.getSequenceAt(1),
+ pep2Mappings);
+ assertEquals(1, mappings.size());
// map G to GGG
- sr = MappingUtils.buildSearchResults(pep2, 1, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep2, 1, mappings);
assertEquals(1, sr.getResults().size());
m = sr.getResults().get(0);
- assertSame(cds.getSequenceAt(1).getDatasetSequence(),
- m.getSequence());
+ assertSame(cds2Dss, m.getSequence());
assertEquals(1, m.getStart());
assertEquals(3, m.getEnd());
// map F to TTT
- sr = MappingUtils.buildSearchResults(pep2, 2, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep2, 2, mappings);
m = sr.getResults().get(0);
- assertSame(cds.getSequenceAt(1).getDatasetSequence(),
- m.getSequence());
+ assertSame(cds2Dss, m.getSequence());
assertEquals(4, m.getStart());
assertEquals(6, m.getEnd());
// map P to CCC
- sr = MappingUtils.buildSearchResults(pep2, 3, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep2, 3, mappings);
m = sr.getResults().get(0);
- assertSame(cds.getSequenceAt(1).getDatasetSequence(),
- m.getSequence());
+ assertSame(cds2Dss, m.getSequence());
assertEquals(7, m.getStart());
assertEquals(9, m.getEnd());
}
pep1.createDatasetSequence();
pep2.createDatasetSequence();
pep3.createDatasetSequence();
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds1", 4, 6, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds2", 10, 12, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds3", 1, 3, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds4", 7, 9, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds5", 1, 3, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds6", 10, 12, 0f,
- null));
pep1.getDatasetSequence().addDBRef(
new DBRefEntry("EMBLCDS", "2", "A12345"));
pep2.getDatasetSequence().addDBRef(
new DBRefEntry("EMBLCDS", "4", "A12347"));
/*
+ * Create the CDS alignment
+ */
+ AlignmentI dna = new Alignment(new SequenceI[] { dna1 });
+ dna.setDataset(null);
+
+ /*
* Make the mappings from dna to protein
*/
- List<AlignedCodonFrame> mappings = new ArrayList<AlignedCodonFrame>();
// map ...GGG...TTT to GF
MapList map = new MapList(new int[] { 4, 6, 10, 12 },
new int[] { 1, 2 }, 3, 1);
AlignedCodonFrame acf = new AlignedCodonFrame();
acf.addMap(dna1.getDatasetSequence(), pep1.getDatasetSequence(), map);
- mappings.add(acf);
+ dna.addCodonFrame(acf);
// map aaa...ccc to KP
map = new MapList(new int[] { 1, 3, 7, 9 }, new int[] { 1, 2 }, 3, 1);
acf = new AlignedCodonFrame();
acf.addMap(dna1.getDatasetSequence(), pep2.getDatasetSequence(), map);
- mappings.add(acf);
+ dna.addCodonFrame(acf);
// map aaa......TTT to KF
map = new MapList(new int[] { 1, 3, 10, 12 }, new int[] { 1, 2 }, 3, 1);
acf = new AlignedCodonFrame();
acf.addMap(dna1.getDatasetSequence(), pep3.getDatasetSequence(), map);
- mappings.add(acf);
-
- /*
- * Create the CDS alignment; also augments the dna-to-protein mappings with
- * exon-to-protein and exon-to-dna mappings
- */
- AlignmentI dna = new Alignment(new SequenceI[] { dna1 });
- dna.setDataset(null);
+ dna.addCodonFrame(acf);
/*
* execute method under test
*/
AlignmentI cdsal = AlignmentUtils.makeCdsAlignment(
- new SequenceI[] { dna1 }, mappings, dna);
+ new SequenceI[] { dna1 }, dna.getDataset(), null);
/*
* Verify we have 3 cds sequences, mapped to pep1/2/3 respectively
SequenceI cdsSeq = cds.get(0);
assertEquals("GGGTTT", cdsSeq.getSequenceAsString());
// assertEquals("dna1|A12345", cdsSeq.getName());
- assertEquals("dna1|pep1", cdsSeq.getName());
+ assertEquals("CDS|dna1", cdsSeq.getName());
// assertEquals(1, cdsSeq.getDBRefs().length);
// DBRefEntry cdsRef = cdsSeq.getDBRefs()[0];
// assertEquals("EMBLCDS", cdsRef.getSource());
cdsSeq = cds.get(1);
assertEquals("aaaccc", cdsSeq.getSequenceAsString());
// assertEquals("dna1|A12346", cdsSeq.getName());
- assertEquals("dna1|pep2", cdsSeq.getName());
+ assertEquals("CDS|dna1", cdsSeq.getName());
// assertEquals(1, cdsSeq.getDBRefs().length);
// cdsRef = cdsSeq.getDBRefs()[0];
// assertEquals("EMBLCDS", cdsRef.getSource());
cdsSeq = cds.get(2);
assertEquals("aaaTTT", cdsSeq.getSequenceAsString());
// assertEquals("dna1|A12347", cdsSeq.getName());
- assertEquals("dna1|pep3", cdsSeq.getName());
+ assertEquals("CDS|dna1", cdsSeq.getName());
// assertEquals(1, cdsSeq.getDBRefs().length);
// cdsRef = cdsSeq.getDBRefs()[0];
// assertEquals("EMBLCDS", cdsRef.getSource());
* Verify there are mappings from each cds sequence to its protein product
* and also to its dna source
*/
- Iterator<AlignedCodonFrame> newMappingsIterator = cdsal
- .getCodonFrames().iterator();
+ List<AlignedCodonFrame> newMappings = cdsal.getCodonFrames();
- // mappings for dna1 - exon1 - pep1
- AlignedCodonFrame cdsMapping = newMappingsIterator.next();
- List<Mapping> dnaMappings = cdsMapping.getMappingsFromSequence(dna1);
- assertEquals(3, dnaMappings.size());
- assertSame(cds.get(0).getDatasetSequence(), dnaMappings.get(0)
- .getTo());
- assertEquals("G(1) in CDS should map to G(4) in DNA", 4, dnaMappings
- .get(0).getMap().getToPosition(1));
- List<Mapping> peptideMappings = cdsMapping.getMappingsFromSequence(cds
- .get(0).getDatasetSequence());
- assertEquals(1, peptideMappings.size());
- assertSame(pep1.getDatasetSequence(), peptideMappings.get(0).getTo());
-
- // mappings for dna1 - cds2 - pep2
- assertSame(cds.get(1).getDatasetSequence(), dnaMappings.get(1)
- .getTo());
- assertEquals("c(4) in CDS should map to c(7) in DNA", 7, dnaMappings
- .get(1).getMap().getToPosition(4));
- peptideMappings = cdsMapping.getMappingsFromSequence(cds.get(1)
- .getDatasetSequence());
- assertEquals(1, peptideMappings.size());
- assertSame(pep2.getDatasetSequence(), peptideMappings.get(0).getTo());
-
- // mappings for dna1 - cds3 - pep3
- assertSame(cds.get(2).getDatasetSequence(), dnaMappings.get(2)
+ /*
+ * 6 mappings involve dna1 (to pep1/2/3, cds1/2/3)
+ */
+ List<AlignedCodonFrame> dnaMappings = MappingUtils
+ .findMappingsForSequence(dna1, newMappings);
+ assertEquals(6, dnaMappings.size());
+
+ /*
+ * dna1 to pep1
+ */
+ List<AlignedCodonFrame> mappings = MappingUtils
+ .findMappingsForSequence(pep1, dnaMappings);
+ assertEquals(1, mappings.size());
+ assertEquals(1, mappings.get(0).getMappings().size());
+ assertSame(pep1.getDatasetSequence(), mappings.get(0).getMappings()
+ .get(0).getMapping().getTo());
+
+ /*
+ * dna1 to cds1
+ */
+ List<AlignedCodonFrame> dnaToCds1Mappings = MappingUtils
+ .findMappingsForSequence(cds.get(0), dnaMappings);
+ Mapping mapping = dnaToCds1Mappings.get(0).getMappings().get(0)
+ .getMapping();
+ assertSame(cds.get(0).getDatasetSequence(), mapping
.getTo());
- assertEquals("T(4) in CDS should map to T(10) in DNA", 10, dnaMappings
- .get(2).getMap().getToPosition(4));
- peptideMappings = cdsMapping.getMappingsFromSequence(cds.get(2)
- .getDatasetSequence());
- assertEquals(1, peptideMappings.size());
- assertSame(pep3.getDatasetSequence(), peptideMappings.get(0).getTo());
+ assertEquals("G(1) in CDS should map to G(4) in DNA", 4, mapping
+ .getMap().getToPosition(1));
+
+ /*
+ * dna1 to pep2
+ */
+ mappings = MappingUtils.findMappingsForSequence(pep2, dnaMappings);
+ assertEquals(1, mappings.size());
+ assertEquals(1, mappings.get(0).getMappings().size());
+ assertSame(pep2.getDatasetSequence(), mappings.get(0).getMappings()
+ .get(0).getMapping().getTo());
+
+ /*
+ * dna1 to cds2
+ */
+ List<AlignedCodonFrame> dnaToCds2Mappings = MappingUtils
+ .findMappingsForSequence(cds.get(1), dnaMappings);
+ mapping = dnaToCds2Mappings.get(0).getMappings().get(0).getMapping();
+ assertSame(cds.get(1).getDatasetSequence(), mapping.getTo());
+ assertEquals("c(4) in CDS should map to c(7) in DNA", 7, mapping
+ .getMap().getToPosition(4));
+
+ /*
+ * dna1 to pep3
+ */
+ mappings = MappingUtils.findMappingsForSequence(pep3, dnaMappings);
+ assertEquals(1, mappings.size());
+ assertEquals(1, mappings.get(0).getMappings().size());
+ assertSame(pep3.getDatasetSequence(), mappings.get(0).getMappings()
+ .get(0).getMapping().getTo());
+
+ /*
+ * dna1 to cds3
+ */
+ List<AlignedCodonFrame> dnaToCds3Mappings = MappingUtils
+ .findMappingsForSequence(cds.get(2), dnaMappings);
+ mapping = dnaToCds3Mappings.get(0).getMappings().get(0).getMapping();
+ assertSame(cds.get(2).getDatasetSequence(), mapping.getTo());
+ assertEquals("T(4) in CDS should map to T(10) in DNA", 10, mapping
+ .getMap().getToPosition(4));
}
@Test(groups = { "Functional" })
dna3.createDatasetSequence();
pep1.createDatasetSequence();
pep2.createDatasetSequence();
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds1", 4, 8, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds2", 9, 12, 0f,
- null));
- dna1.addSequenceFeature(new SequenceFeature("CDS", "cds3", 16, 18, 0f,
- null));
- dna2.addSequenceFeature(new SequenceFeature("CDS", "cds", 4, 8, 0f,
- null));
- dna2.addSequenceFeature(new SequenceFeature("CDS", "cds", 12, 12, 0f,
- null));
- dna2.addSequenceFeature(new SequenceFeature("CDS", "cds", 16, 18, 0f,
- null));
+
+ AlignmentI dna = new Alignment(new SequenceI[] { dna1, dna2, dna3 });
+ dna.setDataset(null);
- List<AlignedCodonFrame> mappings = new ArrayList<AlignedCodonFrame>();
MapList map = new MapList(new int[] { 4, 12, 16, 18 },
new int[] { 1, 4 }, 3, 1);
AlignedCodonFrame acf = new AlignedCodonFrame();
acf.addMap(dna1.getDatasetSequence(), pep1.getDatasetSequence(), map);
- mappings.add(acf);
+ dna.addCodonFrame(acf);
map = new MapList(new int[] { 4, 8, 12, 12, 16, 18 },
new int[] { 1, 3 },
3, 1);
acf = new AlignedCodonFrame();
acf.addMap(dna2.getDatasetSequence(), pep2.getDatasetSequence(), map);
- mappings.add(acf);
+ dna.addCodonFrame(acf);
- AlignmentI dna = new Alignment(new SequenceI[] { dna1, dna2, dna3 });
- dna.setDataset(null);
AlignmentI cds = AlignmentUtils.makeCdsAlignment(new SequenceI[] {
- dna1, dna2, dna3 }, mappings, dna);
+ dna1, dna2, dna3 }, dna.getDataset(), null);
List<SequenceI> cdsSeqs = cds.getSequences();
assertEquals(2, cdsSeqs.size());
assertEquals("GGGCCCTTTGGG", cdsSeqs.get(0).getSequenceAsString());
.contains(cdsSeqs.get(1).getDatasetSequence()));
/*
- * Verify updated mappings
+ * Verify 6 mappings: dna1 to cds1, cds1 to pep1, dna1 to pep1
+ * and the same for dna2/cds2/pep2
*/
- List<AlignedCodonFrame> cdsMappings = cds.getCodonFrames();
- assertEquals(2, cdsMappings.size());
+ List<AlignedCodonFrame> mappings = cds.getCodonFrames();
+ assertEquals(6, mappings.size());
/*
- * Mapping from pep1 to GGGTTT in first new CDS sequence
+ * 2 mappings involve pep1
*/
- List<AlignedCodonFrame> pep1Mapping = MappingUtils
- .findMappingsForSequence(pep1, cdsMappings);
- assertEquals(1, pep1Mapping.size());
+ List<AlignedCodonFrame> pep1Mappings = MappingUtils
+ .findMappingsForSequence(pep1, mappings);
+ assertEquals(2, pep1Mappings.size());
+
/*
+ * Get mapping of pep1 to cds1 and verify it
* maps GPFG to 1-3,4-6,7-9,10-12
*/
- SearchResults sr = MappingUtils
- .buildSearchResults(pep1, 1, cdsMappings);
+ List<AlignedCodonFrame> pep1CdsMappings = MappingUtils
+ .findMappingsForSequence(cds.getSequenceAt(0), pep1Mappings);
+ assertEquals(1, pep1CdsMappings.size());
+ SearchResults sr = MappingUtils.buildSearchResults(pep1, 1,
+ pep1CdsMappings);
assertEquals(1, sr.getResults().size());
Match m = sr.getResults().get(0);
assertEquals(cds.getSequenceAt(0).getDatasetSequence(),
m.getSequence());
assertEquals(1, m.getStart());
assertEquals(3, m.getEnd());
- sr = MappingUtils.buildSearchResults(pep1, 2, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep1, 2, pep1CdsMappings);
m = sr.getResults().get(0);
assertEquals(4, m.getStart());
assertEquals(6, m.getEnd());
- sr = MappingUtils.buildSearchResults(pep1, 3, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep1, 3, pep1CdsMappings);
m = sr.getResults().get(0);
assertEquals(7, m.getStart());
assertEquals(9, m.getEnd());
- sr = MappingUtils.buildSearchResults(pep1, 4, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep1, 4, pep1CdsMappings);
m = sr.getResults().get(0);
assertEquals(10, m.getStart());
assertEquals(12, m.getEnd());
/*
- * GPG in pep2 map to 1-3,4-6,7-9 in second CDS sequence
+ * Get mapping of pep2 to cds2 and verify it
+ * maps GPG in pep2 to 1-3,4-6,7-9 in second CDS sequence
*/
- List<AlignedCodonFrame> pep2Mapping = MappingUtils
- .findMappingsForSequence(pep2, cdsMappings);
- assertEquals(1, pep2Mapping.size());
- sr = MappingUtils.buildSearchResults(pep2, 1, cdsMappings);
+ List<AlignedCodonFrame> pep2Mappings = MappingUtils
+ .findMappingsForSequence(pep2, mappings);
+ assertEquals(2, pep2Mappings.size());
+ List<AlignedCodonFrame> pep2CdsMappings = MappingUtils
+ .findMappingsForSequence(cds.getSequenceAt(1), pep2Mappings);
+ assertEquals(1, pep2CdsMappings.size());
+ sr = MappingUtils.buildSearchResults(pep2, 1, pep2CdsMappings);
assertEquals(1, sr.getResults().size());
m = sr.getResults().get(0);
assertEquals(cds.getSequenceAt(1).getDatasetSequence(),
m.getSequence());
assertEquals(1, m.getStart());
assertEquals(3, m.getEnd());
- sr = MappingUtils.buildSearchResults(pep2, 2, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep2, 2, pep2CdsMappings);
m = sr.getResults().get(0);
assertEquals(4, m.getStart());
assertEquals(6, m.getEnd());
- sr = MappingUtils.buildSearchResults(pep2, 3, cdsMappings);
+ sr = MappingUtils.buildSearchResults(pep2, 3, pep2CdsMappings);
m = sr.getResults().get(0);
assertEquals(7, m.getStart());
assertEquals(9, m.getEnd());
assertEquals('T', map.get(11).get(seq1).charValue());
assertEquals('T', map.get(12).get(seq1).charValue());
}
+
+ /**
+ * Test for the case where the products for which we want CDS are specified.
+ * This is to represent the case where EMBL has CDS mappings to both Uniprot
+ * and EMBLCDSPROTEIN. makeCdsAlignment() should only return the mappings for
+ * the protein sequences specified.
+ */
+ @Test(groups = { "Functional" })
+ public void testMakeCdsAlignment_filterProducts()
+ {
+ SequenceI dna1 = new Sequence("dna1", "aaaGGGcccTTTaaa");
+ SequenceI dna2 = new Sequence("dna2", "GGGcccTTTaaaCCC");
+ SequenceI pep1 = new Sequence("Uniprot|pep1", "GF");
+ SequenceI pep2 = new Sequence("Uniprot|pep2", "GFP");
+ SequenceI pep3 = new Sequence("EMBL|pep3", "GF");
+ SequenceI pep4 = new Sequence("EMBL|pep4", "GFP");
+ dna1.createDatasetSequence();
+ dna2.createDatasetSequence();
+ pep1.createDatasetSequence();
+ pep2.createDatasetSequence();
+ pep3.createDatasetSequence();
+ pep4.createDatasetSequence();
+ AlignmentI dna = new Alignment(new SequenceI[] { dna1, dna2 });
+ dna.setDataset(null);
+ AlignmentI emblPeptides = new Alignment(new SequenceI[] { pep3, pep4 });
+ emblPeptides.setDataset(null);
+
+ AlignedCodonFrame acf = new AlignedCodonFrame();
+ MapList map = new MapList(new int[] { 4, 6, 10, 12 },
+ new int[] { 1, 2 }, 3, 1);
+ acf.addMap(dna1.getDatasetSequence(), pep1.getDatasetSequence(), map);
+ acf.addMap(dna1.getDatasetSequence(), pep3.getDatasetSequence(), map);
+ dna.addCodonFrame(acf);
+
+ acf = new AlignedCodonFrame();
+ map = new MapList(new int[] { 1, 3, 7, 9, 13, 15 }, new int[] { 1, 3 },
+ 3, 1);
+ acf.addMap(dna2.getDatasetSequence(), pep2.getDatasetSequence(), map);
+ acf.addMap(dna2.getDatasetSequence(), pep4.getDatasetSequence(), map);
+ dna.addCodonFrame(acf);
+
+ /*
+ * execute method under test to find CDS for EMBL peptides only
+ */
+ AlignmentI cds = AlignmentUtils.makeCdsAlignment(new SequenceI[] {
+ dna1, dna2 }, dna.getDataset(), emblPeptides.getSequencesArray());
+
+ assertEquals(2, cds.getSequences().size());
+ assertEquals("GGGTTT", cds.getSequenceAt(0).getSequenceAsString());
+ assertEquals("GGGTTTCCC", cds.getSequenceAt(1).getSequenceAsString());
+
+ /*
+ * verify shared, extended alignment dataset
+ */
+ assertSame(dna.getDataset(), cds.getDataset());
+ assertTrue(dna.getDataset().getSequences()
+ .contains(cds.getSequenceAt(0).getDatasetSequence()));
+ assertTrue(dna.getDataset().getSequences()
+ .contains(cds.getSequenceAt(1).getDatasetSequence()));
+
+ /*
+ * Verify mappings from CDS to peptide, cDNA to CDS, and cDNA to peptide
+ * the mappings are on the shared alignment dataset
+ */
+ List<AlignedCodonFrame> cdsMappings = cds.getDataset().getCodonFrames();
+ /*
+ * 6 mappings, 2*(DNA->CDS), 2*(DNA->Pep), 2*(CDS->Pep)
+ */
+ assertEquals(6, cdsMappings.size());
+
+ /*
+ * verify that mapping sets for dna and cds alignments are different
+ * [not current behaviour - all mappings are on the alignment dataset]
+ */
+ // select -> subselect type to test.
+ // Assert.assertNotSame(dna.getCodonFrames(), cds.getCodonFrames());
+ // assertEquals(4, dna.getCodonFrames().size());
+ // assertEquals(4, cds.getCodonFrames().size());
+
+ /*
+ * Two mappings involve pep3 (dna to pep3, cds to pep3)
+ * Mapping from pep3 to GGGTTT in first new exon sequence
+ */
+ List<AlignedCodonFrame> pep3Mappings = MappingUtils
+ .findMappingsForSequence(pep3, cdsMappings);
+ assertEquals(2, pep3Mappings.size());
+ List<AlignedCodonFrame> mappings = MappingUtils
+ .findMappingsForSequence(cds.getSequenceAt(0), pep3Mappings);
+ assertEquals(1, mappings.size());
+
+ // map G to GGG
+ SearchResults sr = MappingUtils.buildSearchResults(pep3, 1, mappings);
+ assertEquals(1, sr.getResults().size());
+ Match m = sr.getResults().get(0);
+ assertSame(cds.getSequenceAt(0).getDatasetSequence(), m.getSequence());
+ assertEquals(1, m.getStart());
+ assertEquals(3, m.getEnd());
+ // map F to TTT
+ sr = MappingUtils.buildSearchResults(pep3, 2, mappings);
+ m = sr.getResults().get(0);
+ assertSame(cds.getSequenceAt(0).getDatasetSequence(), m.getSequence());
+ assertEquals(4, m.getStart());
+ assertEquals(6, m.getEnd());
+
+ /*
+ * Two mappings involve pep4 (dna to pep4, cds to pep4)
+ * Verify mapping from pep4 to GGGTTTCCC in second new exon sequence
+ */
+ List<AlignedCodonFrame> pep4Mappings = MappingUtils
+ .findMappingsForSequence(pep4, cdsMappings);
+ assertEquals(2, pep4Mappings.size());
+ mappings = MappingUtils.findMappingsForSequence(cds.getSequenceAt(1),
+ pep4Mappings);
+ assertEquals(1, mappings.size());
+ // map G to GGG
+ sr = MappingUtils.buildSearchResults(pep4, 1, mappings);
+ assertEquals(1, sr.getResults().size());
+ m = sr.getResults().get(0);
+ assertSame(cds.getSequenceAt(1).getDatasetSequence(), m.getSequence());
+ assertEquals(1, m.getStart());
+ assertEquals(3, m.getEnd());
+ // map F to TTT
+ sr = MappingUtils.buildSearchResults(pep4, 2, mappings);
+ m = sr.getResults().get(0);
+ assertSame(cds.getSequenceAt(1).getDatasetSequence(), m.getSequence());
+ assertEquals(4, m.getStart());
+ assertEquals(6, m.getEnd());
+ // map P to CCC
+ sr = MappingUtils.buildSearchResults(pep4, 3, mappings);
+ m = sr.getResults().get(0);
+ assertSame(cds.getSequenceAt(1).getDatasetSequence(), m.getSequence());
+ assertEquals(7, m.getStart());
+ assertEquals(9, m.getEnd());
+ }
+
+ /**
+ * Test the method that just copies aligned sequences, provided all sequences
+ * to be aligned share the aligned sequence's dataset
+ */
+ @Test(groups = "Functional")
+ public void testAlignAsSameSequences()
+ {
+ SequenceI dna1 = new Sequence("dna1", "cccGGGTTTaaa");
+ SequenceI dna2 = new Sequence("dna2", "CCCgggtttAAA");
+ AlignmentI al1 = new Alignment(new SequenceI[] { dna1, dna2 });
+ ((Alignment) al1).createDatasetAlignment();
+
+ SequenceI dna3 = new Sequence(dna1);
+ SequenceI dna4 = new Sequence(dna2);
+ assertSame(dna3.getDatasetSequence(), dna1.getDatasetSequence());
+ assertSame(dna4.getDatasetSequence(), dna2.getDatasetSequence());
+ String seq1 = "-cc-GG-GT-TT--aaa";
+ dna3.setSequence(seq1);
+ String seq2 = "C--C-Cgg--gtt-tAA-A-";
+ dna4.setSequence(seq2);
+ AlignmentI al2 = new Alignment(new SequenceI[] { dna3, dna4 });
+ ((Alignment) al2).createDatasetAlignment();
+
+ assertTrue(AlignmentUtils.alignAsSameSequences(al1, al2));
+ assertEquals(seq1, al1.getSequenceAt(0).getSequenceAsString());
+ assertEquals(seq2, al1.getSequenceAt(1).getSequenceAsString());
+
+ /*
+ * add another sequence to 'aligned' - should still succeed, since
+ * unaligned sequences still share a dataset with aligned sequences
+ */
+ SequenceI dna5 = new Sequence("dna5", "CCCgggtttAAA");
+ dna5.createDatasetSequence();
+ al2.addSequence(dna5);
+ assertTrue(AlignmentUtils.alignAsSameSequences(al1, al2));
+ assertEquals(seq1, al1.getSequenceAt(0).getSequenceAsString());
+ assertEquals(seq2, al1.getSequenceAt(1).getSequenceAsString());
+
+ /*
+ * add another sequence to 'unaligned' - should fail, since now not
+ * all unaligned sequences share a dataset with aligned sequences
+ */
+ SequenceI dna6 = new Sequence("dna6", "CCCgggtttAAA");
+ dna6.createDatasetSequence();
+ al1.addSequence(dna6);
+ // JAL-2110 JBP Comment: what's the use case for this behaviour ?
+ assertFalse(AlignmentUtils.alignAsSameSequences(al1, al2));
+ }
+
+ @Test(groups = "Functional")
+ public void testAlignAsSameSequencesMultipleSubSeq()
+ {
+ SequenceI dna1 = new Sequence("dna1", "cccGGGTTTaaa");
+ SequenceI dna2 = new Sequence("dna2", "CCCgggtttAAA");
+ SequenceI as1 = dna1.deriveSequence(), as2 = dna1.deriveSequence()
+ .getSubSequence(3, 7), as3 = dna2.deriveSequence();
+ as1.insertCharAt(6, 5, '-');
+ String s_as1 = as1.getSequenceAsString();
+ as2.insertCharAt(6, 5, '-');
+ String s_as2 = as2.getSequenceAsString();
+ as3.insertCharAt(6, 5, '-');
+ String s_as3 = as3.getSequenceAsString();
+ AlignmentI aligned = new Alignment(new SequenceI[] { as1, as2, as3 });
+
+ // why do we need to cast this still ?
+ ((Alignment) aligned).createDatasetAlignment();
+ SequenceI uas1 = dna1.deriveSequence(), uas2 = dna1.deriveSequence()
+ .getSubSequence(3, 7), uas3 = dna2.deriveSequence();
+ AlignmentI tobealigned = new Alignment(new SequenceI[] { uas1, uas2,
+ uas3 });
+ ((Alignment) tobealigned).createDatasetAlignment();
+
+ assertTrue(AlignmentUtils.alignAsSameSequences(tobealigned, aligned));
+ assertEquals(s_as1, uas1.getSequenceAsString());
+ assertEquals(s_as2, uas2.getSequenceAsString());
+ assertEquals(s_as3, uas3.getSequenceAsString());
+ }
+
}
package jalview.analysis;
import static org.testng.AssertJUnit.assertEquals;
+import static org.testng.AssertJUnit.assertFalse;
+import static org.testng.AssertJUnit.assertNotNull;
+import static org.testng.AssertJUnit.assertNotSame;
+import static org.testng.AssertJUnit.assertNull;
import static org.testng.AssertJUnit.assertSame;
+import static org.testng.AssertJUnit.assertTrue;
+import jalview.datamodel.AlignedCodonFrame;
+import jalview.datamodel.AlignedCodonFrame.SequenceToSequenceMapping;
+import jalview.datamodel.Alignment;
+import jalview.datamodel.AlignmentI;
import jalview.datamodel.DBRefEntry;
+import jalview.datamodel.Mapping;
+import jalview.datamodel.Sequence;
+import jalview.datamodel.SequenceFeature;
+import jalview.datamodel.SequenceI;
+import jalview.util.DBRefUtils;
+import jalview.util.MapList;
+import jalview.ws.SequenceFetcher;
+import jalview.ws.SequenceFetcherFactory;
+import java.util.ArrayList;
+import java.util.List;
+
+import org.testng.annotations.AfterClass;
import org.testng.annotations.Test;
public class CrossRefTest
DBRefEntry ref6 = new DBRefEntry("emblCDS", "1", "A123");
DBRefEntry ref7 = new DBRefEntry("GeneDB", "1", "A123");
DBRefEntry ref8 = new DBRefEntry("PFAM", "1", "A123");
+ // ENSEMBL is a source of either dna or protein sequence data
+ DBRefEntry ref9 = new DBRefEntry("ENSEMBL", "1", "A123");
DBRefEntry[] refs = new DBRefEntry[] { ref1, ref2, ref3, ref4, ref5,
- ref6, ref7, ref8 };
+ ref6, ref7, ref8, ref9 };
/*
* Just the DNA refs:
*/
- DBRefEntry[] found = CrossRef.findXDbRefs(false, refs);
- assertEquals(3, found.length);
+ DBRefEntry[] found = DBRefUtils.selectDbRefs(true, refs);
+ assertEquals(4, found.length);
assertSame(ref5, found[0]);
assertSame(ref6, found[1]);
assertSame(ref7, found[2]);
+ assertSame(ref9, found[3]);
/*
* Just the protein refs:
*/
- found = CrossRef.findXDbRefs(true, refs);
- assertEquals(4, found.length);
+ found = DBRefUtils.selectDbRefs(false, refs);
+ assertEquals(5, found.length);
assertSame(ref1, found[0]);
assertSame(ref2, found[1]);
assertSame(ref3, found[2]);
assertSame(ref4, found[3]);
+ assertSame(ref9, found[4]);
+ }
+
+ /**
+ * Test the method that finds a sequence's "product" xref source databases,
+ * which may be direct (dbrefs on the sequence), or indirect (dbrefs on
+ * sequences which share a dbref with the sequence
+ */
+ @Test(groups = { "Functional" }, enabled = true)
+ public void testFindXrefSourcesForSequence_proteinToDna()
+ {
+ SequenceI seq = new Sequence("Seq1", "MGKYQARLSS");
+ List<String> sources = new ArrayList<String>();
+ AlignmentI al = new Alignment(new SequenceI[] {});
+
+ /*
+ * first with no dbrefs to search
+ */
+ sources = new CrossRef(new SequenceI[] { seq }, al)
+ .findXrefSourcesForSequences(false);
+ assertTrue(sources.isEmpty());
+
+ /*
+ * add some dbrefs to sequence
+ */
+ // protein db is not a candidate for findXrefSources
+ seq.addDBRef(new DBRefEntry("UNIPROT", "0", "A1234"));
+ // dna coding databatases are
+ seq.addDBRef(new DBRefEntry("EMBL", "0", "E2345"));
+ // a second EMBL xref should not result in a duplicate
+ seq.addDBRef(new DBRefEntry("EMBL", "0", "E2346"));
+ seq.addDBRef(new DBRefEntry("EMBLCDS", "0", "E2347"));
+ seq.addDBRef(new DBRefEntry("GENEDB", "0", "E2348"));
+ seq.addDBRef(new DBRefEntry("ENSEMBL", "0", "E2349"));
+ seq.addDBRef(new DBRefEntry("ENSEMBLGENOMES", "0", "E2350"));
+ sources = new CrossRef(new SequenceI[] { seq }, al)
+ .findXrefSourcesForSequences(false);
+ assertEquals(4, sources.size());
+ assertEquals("[EMBL, EMBLCDS, GENEDB, ENSEMBL]", sources.toString());
+
+ /*
+ * add a sequence to the alignment which has a dbref to UNIPROT|A1234
+ * and others to dna coding databases
+ */
+ sources.clear();
+ seq.setDBRefs(null);
+ seq.addDBRef(new DBRefEntry("UNIPROT", "0", "A1234"));
+ seq.addDBRef(new DBRefEntry("EMBLCDS", "0", "E2347"));
+ SequenceI seq2 = new Sequence("Seq2", "MGKYQARLSS");
+ seq2.addDBRef(new DBRefEntry("UNIPROT", "0", "A1234"));
+ seq2.addDBRef(new DBRefEntry("EMBL", "0", "E2345"));
+ seq2.addDBRef(new DBRefEntry("GENEDB", "0", "E2348"));
+ // TODO include ENSEMBLGENOMES in DBRefSource.DNACODINGDBS ?
+ al.addSequence(seq2);
+ sources = new CrossRef(new SequenceI[] { seq, seq2 }, al)
+ .findXrefSourcesForSequences(false);
+ assertEquals(3, sources.size());
+ assertEquals("[EMBLCDS, EMBL, GENEDB]", sources.toString());
}
+ /**
+ * Test for finding 'product' sequences for the case where only an indirect
+ * xref is found - not on the nucleotide sequence but on a peptide sequence in
+ * the alignment which which it shares a nucleotide dbref
+ */
+ @Test(groups = { "Functional" }, enabled = true)
+ public void testFindXrefSequences_indirectDbrefToProtein()
+ {
+ /*
+ * Alignment setup:
+ * - nucleotide dbref EMBL|AF039662
+ * - peptide dbrefs EMBL|AF039662, UNIPROT|Q9ZTS2
+ */
+ SequenceI emblSeq = new Sequence("AF039662", "GGGGCAGCACAAGAAC");
+ emblSeq.addDBRef(new DBRefEntry("EMBL", "0", "AF039662"));
+ SequenceI uniprotSeq = new Sequence("Q9ZTS2", "MASVSATMISTS");
+ uniprotSeq.addDBRef(new DBRefEntry("EMBL", "0", "AF039662"));
+ uniprotSeq.addDBRef(new DBRefEntry("UNIPROT", "0", "Q9ZTS2"));
+
+ /*
+ * Find UNIPROT xrefs for nucleotide
+ * - it has no UNIPROT dbref of its own
+ * - but peptide with matching nucleotide dbref does, so is returned
+ */
+ AlignmentI al = new Alignment(new SequenceI[] { emblSeq, uniprotSeq });
+ Alignment xrefs = new CrossRef(new SequenceI[] { emblSeq }, al)
+ .findXrefSequences("UNIPROT", true);
+ assertEquals(1, xrefs.getHeight());
+ assertSame(uniprotSeq, xrefs.getSequenceAt(0));
+ }
+
+ /**
+ * Test for finding 'product' sequences for the case where only an indirect
+ * xref is found - not on the peptide sequence but on a nucleotide sequence in
+ * the alignment which which it shares a protein dbref
+ */
+ @Test(groups = { "Functional" }, enabled = true)
+ public void testFindXrefSequences_indirectDbrefToNucleotide()
+ {
+ /*
+ * Alignment setup:
+ * - peptide dbref UNIPROT|Q9ZTS2
+ * - nucleotide dbref EMBL|AF039662, UNIPROT|Q9ZTS2
+ */
+ SequenceI uniprotSeq = new Sequence("Q9ZTS2", "MASVSATMISTS");
+ uniprotSeq.addDBRef(new DBRefEntry("UNIPROT", "0", "Q9ZTS2"));
+ SequenceI emblSeq = new Sequence("AF039662", "GGGGCAGCACAAGAAC");
+ emblSeq.addDBRef(new DBRefEntry("EMBL", "0", "AF039662"));
+ emblSeq.addDBRef(new DBRefEntry("UNIPROT", "0", "Q9ZTS2"));
+
+ /*
+ * find EMBL xrefs for peptide sequence - it has no direct
+ * dbrefs, but the 'corresponding' nucleotide sequence does, so is returned
+ */
+ /*
+ * Find EMBL xrefs for peptide
+ * - it has no EMBL dbref of its own
+ * - but nucleotide with matching peptide dbref does, so is returned
+ */
+ AlignmentI al = new Alignment(new SequenceI[] { emblSeq, uniprotSeq });
+ Alignment xrefs = new CrossRef(new SequenceI[] { uniprotSeq }, al)
+ .findXrefSequences("EMBL", false);
+ assertEquals(1, xrefs.getHeight());
+ assertSame(emblSeq, xrefs.getSequenceAt(0));
+ }
+
+ /**
+ * Test for finding 'product' sequences for the case where the selected
+ * sequence has no dbref to the desired source, and there are no indirect
+ * references via another sequence in the alignment
+ */
+ @Test(groups = { "Functional" })
+ public void testFindXrefSequences_noDbrefs()
+ {
+ /*
+ * two nucleotide sequences, one with UNIPROT dbref
+ */
+ SequenceI dna1 = new Sequence("AF039662", "GGGGCAGCACAAGAAC");
+ dna1.addDBRef(new DBRefEntry("UNIPROT", "0", "Q9ZTS2"));
+ SequenceI dna2 = new Sequence("AJ307031", "AAACCCTTT");
+
+ /*
+ * find UNIPROT xrefs for peptide sequence - it has no direct
+ * dbrefs, and the other sequence (which has a UNIPROT dbref) is not
+ * equatable to it, so no results found
+ */
+ AlignmentI al = new Alignment(new SequenceI[] { dna1, dna2 });
+ Alignment xrefs = new CrossRef(new SequenceI[] { dna2 }, al)
+ .findXrefSequences("UNIPROT", true);
+ assertNull(xrefs);
+ }
+
+ /**
+ * Tests for the method that searches an alignment (with one sequence
+ * excluded) for protein/nucleotide sequences with a given cross-reference
+ */
+ @Test(groups = { "Functional" }, enabled = true)
+ public void testSearchDataset()
+ {
+ /*
+ * nucleotide sequence with UNIPROT AND EMBL dbref
+ * peptide sequence with UNIPROT dbref
+ */
+ SequenceI dna1 = new Sequence("AF039662", "GGGGCAGCACAAGAAC");
+ Mapping map = new Mapping(new Sequence("pep2", "MLAVSRG"), new MapList(
+ new int[] { 1, 21 }, new int[] {
+ 1, 7 }, 3, 1));
+ DBRefEntry dbref = new DBRefEntry("UNIPROT", "0", "Q9ZTS2", map);
+ dna1.addDBRef(dbref);
+ dna1.addDBRef(new DBRefEntry("EMBL", "0", "AF039662"));
+ SequenceI pep1 = new Sequence("Q9ZTS2", "MLAVSRGQ");
+ dbref = new DBRefEntry("UNIPROT", "0", "Q9ZTS2");
+ pep1.addDBRef(new DBRefEntry("UNIPROT", "0", "Q9ZTS2"));
+ AlignmentI al = new Alignment(new SequenceI[] { dna1, pep1 });
+
+ List<SequenceI> result = new ArrayList<SequenceI>();
+
+ /*
+ * first search for a dbref nowhere on the alignment:
+ */
+ dbref = new DBRefEntry("UNIPROT", "0", "P30419");
+ CrossRef testee = new CrossRef(al.getSequencesArray(), al);
+ AlignedCodonFrame acf = new AlignedCodonFrame();
+ boolean found = testee.searchDataset(true, dna1, dbref, result, acf,
+ true);
+ assertFalse(found);
+ assertTrue(result.isEmpty());
+ assertTrue(acf.isEmpty());
+
+ /*
+ * search for a protein sequence with dbref UNIPROT:Q9ZTS2
+ */
+ acf = new AlignedCodonFrame();
+ dbref = new DBRefEntry("UNIPROT", "0", "Q9ZTS2");
+ found = testee.searchDataset(!dna1.isProtein(), dna1, dbref, result,
+ acf, false); // search dataset with a protein xref from a dna
+ // sequence to locate the protein product
+ assertTrue(found);
+ assertEquals(1, result.size());
+ assertSame(pep1, result.get(0));
+ assertTrue(acf.isEmpty());
+
+ /*
+ * search for a nucleotide sequence with dbref UNIPROT:Q9ZTS2
+ */
+ result.clear();
+ acf = new AlignedCodonFrame();
+ dbref = new DBRefEntry("UNIPROT", "0", "Q9ZTS2");
+ found = testee.searchDataset(!pep1.isProtein(), pep1, dbref, result,
+ acf, false); // search dataset with a protein's direct dbref to
+ // locate dna sequences with matching xref
+ assertTrue(found);
+ assertEquals(1, result.size());
+ assertSame(dna1, result.get(0));
+ // should now have a mapping from dna to pep1
+ List<SequenceToSequenceMapping> mappings = acf.getMappings();
+ assertEquals(1, mappings.size());
+ SequenceToSequenceMapping mapping = mappings.get(0);
+ assertSame(dna1, mapping.getFromSeq());
+ assertSame(pep1, mapping.getMapping().getTo());
+ MapList mapList = mapping.getMapping().getMap();
+ assertEquals(1, mapList.getToRatio());
+ assertEquals(3, mapList.getFromRatio());
+ assertEquals(1, mapList.getFromRanges().size());
+ assertEquals(1, mapList.getFromRanges().get(0)[0]);
+ assertEquals(21, mapList.getFromRanges().get(0)[1]);
+ assertEquals(1, mapList.getToRanges().size());
+ assertEquals(1, mapList.getToRanges().get(0)[0]);
+ assertEquals(7, mapList.getToRanges().get(0)[1]);
+ }
+
+ /**
+ * Test for finding 'product' sequences for the case where the selected
+ * sequence has a dbref with a mapping to a sequence. This represents the case
+ * where either
+ * <ul>
+ * <li>a fetched sequence is already decorated with its cross-reference (e.g.
+ * EMBL + translation), or</li>
+ * <li>Get Cross-References has been done once resulting in instantiated
+ * cross-reference mappings</li>
+ * </ul>
+ */
+ @Test(groups = { "Functional" })
+ public void testFindXrefSequences_fromDbRefMap()
+ {
+ /*
+ * scenario: nucleotide sequence AF039662
+ * with dbref + mapping to Q9ZTS2 and P30419
+ * which themselves each have a dbref and feature
+ */
+ SequenceI dna1 = new Sequence("AF039662", "GGGGCAGCACAAGAAC");
+ SequenceI pep1 = new Sequence("Q9ZTS2", "MALFQRSV");
+ SequenceI pep2 = new Sequence("P30419", "MTRRSQIF");
+ dna1.createDatasetSequence();
+ pep1.createDatasetSequence();
+ pep2.createDatasetSequence();
+
+ pep1.getDatasetSequence().addDBRef(
+ new DBRefEntry("Pfam", "0", "PF00111"));
+ pep1.addSequenceFeature(new SequenceFeature("type", "desc", 12, 14, 1f,
+ "group"));
+ pep2.getDatasetSequence().addDBRef(new DBRefEntry("PDB", "0", "3JTK"));
+ pep2.addSequenceFeature(new SequenceFeature("type2", "desc2", 13, 15,
+ 12f, "group2"));
+
+ MapList mapList = new MapList(new int[] { 1, 24 }, new int[] { 1, 3 },
+ 3, 1);
+ Mapping map = new Mapping(pep1, mapList);
+ DBRefEntry dbRef1 = new DBRefEntry("UNIPROT", "0", "Q9ZTS2", map);
+ dna1.getDatasetSequence().addDBRef(dbRef1);
+ mapList = new MapList(new int[] { 1, 24 }, new int[] { 1, 3 }, 3, 1);
+ map = new Mapping(pep2, mapList);
+ DBRefEntry dbRef2 = new DBRefEntry("UNIPROT", "0", "P30419", map);
+ dna1.getDatasetSequence().addDBRef(dbRef2);
+
+ /*
+ * find UNIPROT xrefs for nucleotide sequence - it should pick up
+ * mapped sequences
+ */
+ AlignmentI al = new Alignment(new SequenceI[] { dna1 });
+ Alignment xrefs = new CrossRef(new SequenceI[] { dna1 }, al)
+ .findXrefSequences("UNIPROT", true);
+ assertEquals(2, xrefs.getHeight());
+
+ /*
+ * cross-refs alignment holds copies of the mapped sequences
+ * including copies of their dbrefs and features
+ */
+ checkCopySequence(pep1, xrefs.getSequenceAt(0));
+ checkCopySequence(pep2, xrefs.getSequenceAt(1));
+ }
+
+ /**
+ * Helper method that verifies that 'copy' has the same name, start, end,
+ * sequence and dataset sequence object as 'original' (but is not the same
+ * object)
+ *
+ * @param copy
+ * @param original
+ */
+ private void checkCopySequence(SequenceI copy, SequenceI original)
+ {
+ assertNotSame(copy, original);
+ assertSame(copy.getDatasetSequence(), original.getDatasetSequence());
+ assertEquals(copy.getName(), original.getName());
+ assertEquals(copy.getStart(), original.getStart());
+ assertEquals(copy.getEnd(), original.getEnd());
+ assertEquals(copy.getSequenceAsString(), original.getSequenceAsString());
+ }
+
+ /**
+ * Test for finding 'product' sequences for the case where the selected
+ * sequence has a dbref with no mapping, triggering a fetch from database
+ */
+ @Test(groups = { "Functional" })
+ public void testFindXrefSequences_withFetch()
+ {
+ SequenceI dna1 = new Sequence("AF039662", "GGGGCAGCACAAGAAC");
+ dna1.addDBRef(new DBRefEntry("UNIPROT", "0", "Q9ZTS2"));
+ dna1.addDBRef(new DBRefEntry("UNIPROT", "0", "P30419"));
+ dna1.addDBRef(new DBRefEntry("UNIPROT", "0", "P00314"));
+ final SequenceI pep1 = new Sequence("Q9ZTS2", "MYQLIRSSW");
+ final SequenceI pep2 = new Sequence("P00314", "MRKLLAASG");
+
+ /*
+ * argument false suppresses adding DAS sources
+ * todo: define an interface type SequenceFetcherI and mock that
+ */
+ SequenceFetcher mockFetcher = new SequenceFetcher(false)
+ {
+ @Override
+ public boolean isFetchable(String source)
+ {
+ return true;
+ }
+
+ @Override
+ public SequenceI[] getSequences(List<DBRefEntry> refs, boolean dna)
+ {
+ return new SequenceI[] { pep1, pep2 };
+ }
+ };
+ SequenceFetcherFactory.setSequenceFetcher(mockFetcher);
+
+ /*
+ * find UNIPROT xrefs for nucleotide sequence
+ */
+ AlignmentI al = new Alignment(new SequenceI[] { dna1 });
+ Alignment xrefs = new CrossRef(new SequenceI[] { dna1 }, al)
+ .findXrefSequences("UNIPROT", true);
+ assertEquals(2, xrefs.getHeight());
+ assertSame(pep1, xrefs.getSequenceAt(0));
+ assertSame(pep2, xrefs.getSequenceAt(1));
+ }
+
+ @AfterClass
+ public void tearDown()
+ {
+ SequenceFetcherFactory.setSequenceFetcher(null);
+ }
+
+ /**
+ * Test for finding 'product' sequences for the case where both gene and
+ * transcript sequences have dbrefs to Uniprot.
+ */
+ @Test(groups = { "Functional" })
+ public void testFindXrefSequences_forGeneAndTranscripts()
+ {
+ /*
+ * 'gene' sequence
+ */
+ SequenceI gene = new Sequence("ENSG00000157764", "CGCCTCCCTTCCCC");
+ gene.addDBRef(new DBRefEntry("UNIPROT", "0", "P15056"));
+ gene.addDBRef(new DBRefEntry("UNIPROT", "0", "H7C5K3"));
+
+ /*
+ * 'transcript' with CDS feature (supports mapping to protein)
+ */
+ SequenceI braf001 = new Sequence("ENST00000288602", "taagATGGCGGCGCTGa");
+ braf001.addDBRef(new DBRefEntry("UNIPROT", "0", "P15056"));
+ braf001.addSequenceFeature(new SequenceFeature("CDS", "", 5, 16, 0f,
+ null));
+
+ /*
+ * 'spliced transcript' with CDS ranges
+ */
+ SequenceI braf002 = new Sequence("ENST00000497784", "gCAGGCtaTCTGTTCaa");
+ braf002.addDBRef(new DBRefEntry("UNIPROT", "0", "H7C5K3"));
+ braf002.addSequenceFeature(new SequenceFeature("CDS", "", 2, 6, 0f,
+ null));
+ braf002.addSequenceFeature(new SequenceFeature("CDS", "", 9, 15, 0f,
+ null));
+
+ /*
+ * TODO code is fragile - use of SequenceIdMatcher depends on fetched
+ * sequences having a name starting Source|Accession
+ * which happens to be true for Uniprot,PDB,EMBL but not Pfam,Rfam,Ensembl
+ */
+ final SequenceI pep1 = new Sequence("UNIPROT|P15056", "MAAL");
+ final SequenceI pep2 = new Sequence("UNIPROT|H7C5K3", "QALF");
+
+ /*
+ * argument false suppresses adding DAS sources
+ * todo: define an interface type SequenceFetcherI and mock that
+ */
+ SequenceFetcher mockFetcher = new SequenceFetcher(false)
+ {
+ @Override
+ public boolean isFetchable(String source)
+ {
+ return true;
+ }
+
+ @Override
+ public SequenceI[] getSequences(List<DBRefEntry> refs, boolean dna)
+ {
+ return new SequenceI[] { pep1, pep2 };
+ }
+ };
+ SequenceFetcherFactory.setSequenceFetcher(mockFetcher);
+
+ /*
+ * find UNIPROT xrefs for gene and transcripts
+ * verify that
+ * - the two proteins are retrieved but not duplicated
+ * - mappings are built from transcript (CDS) to proteins
+ * - no mappings from gene to proteins
+ */
+ SequenceI[] seqs = new SequenceI[] { gene, braf001, braf002 };
+ AlignmentI al = new Alignment(seqs);
+ Alignment xrefs = new CrossRef(seqs, al).findXrefSequences("UNIPROT",
+ true);
+ assertEquals(2, xrefs.getHeight());
+ assertSame(pep1, xrefs.getSequenceAt(0));
+ assertSame(pep2, xrefs.getSequenceAt(1));
+ }
+
+ /**
+ * <pre>
+ * Test that emulates this (real but simplified) case:
+ * Alignment: DBrefs
+ * UNIPROT|P0CE19 EMBL|J03321, EMBL|X06707, EMBL|M19487
+ * UNIPROT|P0CE20 EMBL|J03321, EMBL|X06707, EMBL|X07547
+ * Find cross-references for EMBL. These are mocked here as
+ * EMBL|J03321 with mappings to P0CE18, P0CE19, P0CE20
+ * EMBL|X06707 with mappings to P0CE17, P0CE19, P0CE20
+ * EMBL|M19487 with mappings to P0CE19, Q46432
+ * EMBL|X07547 with mappings to P0CE20, B0BCM4
+ * EMBL sequences are first 'fetched' (mocked here) for P0CE19.
+ * The 3 EMBL sequences are added to the alignment dataset.
+ * Their dbrefs to Uniprot products P0CE19 and P0CE20 should be matched in the
+ * alignment dataset and updated to reference the original Uniprot sequences.
+ * For the second Uniprot sequence, the J03321 and X06707 xrefs should be
+ * resolved from the dataset, and only the X07547 dbref fetched.
+ * So the end state to verify is:
+ * - 4 cross-ref sequences returned: J03321, X06707, M19487, X07547
+ * - P0CE19/20 dbrefs to EMBL sequences now have mappings
+ * - J03321 dbrefs to P0CE19/20 mapped to original Uniprot sequences
+ * - X06707 dbrefs to P0CE19/20 mapped to original Uniprot sequences
+ * </pre>
+ */
+ @Test(groups = { "Functional" })
+ public void testFindXrefSequences_uniprotEmblManyToMany()
+ {
+ /*
+ * Uniprot sequences, both with xrefs to EMBL|J03321
+ * and EMBL|X07547
+ */
+ SequenceI p0ce19 = new Sequence("UNIPROT|P0CE19", "KPFG");
+ p0ce19.addDBRef(new DBRefEntry("EMBL", "0", "J03321"));
+ p0ce19.addDBRef(new DBRefEntry("EMBL", "0", "X06707"));
+ p0ce19.addDBRef(new DBRefEntry("EMBL", "0", "M19487"));
+ SequenceI p0ce20 = new Sequence("UNIPROT|P0CE20", "PFGK");
+ p0ce20.addDBRef(new DBRefEntry("EMBL", "0", "J03321"));
+ p0ce20.addDBRef(new DBRefEntry("EMBL", "0", "X06707"));
+ p0ce20.addDBRef(new DBRefEntry("EMBL", "0", "X07547"));
+
+ /*
+ * EMBL sequences to be 'fetched', complete with dbrefs and mappings
+ * to their protein products (CDS location and translations are provided
+ * in EMBL XML); these should be matched to, and replaced with,
+ * the corresponding uniprot sequences after fetching
+ */
+
+ /*
+ * J03321 with mappings to P0CE19 and P0CE20
+ */
+ final SequenceI j03321 = new Sequence("EMBL|J03321", "AAACCCTTTGGGAAAA");
+ DBRefEntry dbref1 = new DBRefEntry("UNIPROT", "0", "P0CE19");
+ MapList mapList = new MapList(new int[] { 1, 12 }, new int[] { 1, 4 },
+ 3, 1);
+ Mapping map = new Mapping(new Sequence("UNIPROT|P0CE19", "KPFG"),
+ mapList);
+ // add a dbref to the mapped to sequence - should get copied to p0ce19
+ map.getTo().addDBRef(new DBRefEntry("PIR", "0", "S01875"));
+ dbref1.setMap(map);
+ j03321.addDBRef(dbref1);
+ DBRefEntry dbref2 = new DBRefEntry("UNIPROT", "0", "P0CE20");
+ mapList = new MapList(new int[] { 4, 15 }, new int[] { 2, 5 }, 3, 1);
+ dbref2.setMap(new Mapping(new Sequence("UNIPROT|P0CE20", "PFGK"),
+ new MapList(mapList)));
+ j03321.addDBRef(dbref2);
+
+ /*
+ * X06707 with mappings to P0CE19 and P0CE20
+ */
+ final SequenceI x06707 = new Sequence("EMBL|X06707", "atgAAACCCTTTGGG");
+ DBRefEntry dbref3 = new DBRefEntry("UNIPROT", "0", "P0CE19");
+ MapList map2 = new MapList(new int[] { 4, 15 }, new int[] { 1, 4 }, 3,
+ 1);
+ dbref3.setMap(new Mapping(new Sequence("UNIPROT|P0CE19", "KPFG"), map2));
+ x06707.addDBRef(dbref3);
+ DBRefEntry dbref4 = new DBRefEntry("UNIPROT", "0", "P0CE20");
+ MapList map3 = new MapList(new int[] { 4, 15 }, new int[] { 1, 4 }, 3,
+ 1);
+ dbref4.setMap(new Mapping(new Sequence("UNIPROT|P0CE20", "PFGK"), map3));
+ x06707.addDBRef(dbref4);
+
+ /*
+ * M19487 with mapping to P0CE19 and Q46432
+ */
+ final SequenceI m19487 = new Sequence("EMBL|M19487", "AAACCCTTTGGG");
+ DBRefEntry dbref5 = new DBRefEntry("UNIPROT", "0", "P0CE19");
+ dbref5.setMap(new Mapping(new Sequence("UNIPROT|P0CE19", "KPFG"),
+ new MapList(mapList)));
+ m19487.addDBRef(dbref5);
+ DBRefEntry dbref6 = new DBRefEntry("UNIPROT", "0", "Q46432");
+ dbref6.setMap(new Mapping(new Sequence("UNIPROT|Q46432", "KPFG"),
+ new MapList(mapList)));
+ m19487.addDBRef(dbref6);
+
+ /*
+ * X07547 with mapping to P0CE20 and B0BCM4
+ */
+ final SequenceI x07547 = new Sequence("EMBL|X07547", "cccAAACCCTTTGGG");
+ DBRefEntry dbref7 = new DBRefEntry("UNIPROT", "0", "P0CE20");
+ dbref7.setMap(new Mapping(new Sequence("UNIPROT|P0CE19", "KPFG"),
+ new MapList(map2)));
+ x07547.addDBRef(dbref7);
+ DBRefEntry dbref8 = new DBRefEntry("UNIPROT", "0", "B0BCM4");
+ dbref8.setMap(new Mapping(new Sequence("UNIPROT|B0BCM4", "KPFG"),
+ new MapList(map2)));
+ x07547.addDBRef(dbref8);
+
+ /*
+ * mock sequence fetcher to 'return' the EMBL sequences
+ * TODO: Mockito would allow .thenReturn().thenReturn() here,
+ * and also capture and verification of the parameters
+ * passed in calls to getSequences() - important to verify that
+ * duplicate sequence fetches are not requested
+ */
+ SequenceFetcher mockFetcher = new SequenceFetcher(false)
+ {
+ int call = 0;
+
+ @Override
+ public boolean isFetchable(String source)
+ {
+ return true;
+ }
+
+ @Override
+ public SequenceI[] getSequences(List<DBRefEntry> refs, boolean dna)
+ {
+ call++;
+ if (call == 1)
+ {
+ assertEquals("Expected 3 embl seqs in first fetch", 3,
+ refs.size());
+ return new SequenceI[] { j03321, x06707, m19487 };
+ }
+ else
+ {
+ assertEquals("Expected 1 embl seq in second fetch", 1,
+ refs.size());
+ return new SequenceI[] { x07547 };
+ }
+ }
+ };
+ SequenceFetcherFactory.setSequenceFetcher(mockFetcher);
+
+ /*
+ * find EMBL xrefs for Uniprot seqs and verify that
+ * - the EMBL xref'd sequences are retrieved without duplicates
+ * - mappings are added to the Uniprot dbrefs
+ * - mappings in the EMBL-to-Uniprot dbrefs are updated to the
+ * alignment sequences
+ * - dbrefs on the EMBL sequences are added to the original dbrefs
+ */
+ SequenceI[] seqs = new SequenceI[] { p0ce19, p0ce20 };
+ AlignmentI al = new Alignment(seqs);
+ Alignment xrefs = new CrossRef(seqs, al).findXrefSequences("EMBL",
+ false);
+
+ /*
+ * verify retrieved sequences
+ */
+ assertNotNull(xrefs);
+ assertEquals(4, xrefs.getHeight());
+ assertSame(j03321, xrefs.getSequenceAt(0));
+ assertSame(x06707, xrefs.getSequenceAt(1));
+ assertSame(m19487, xrefs.getSequenceAt(2));
+ assertSame(x07547, xrefs.getSequenceAt(3));
+
+ /*
+ * verify mappings added to Uniprot-to-EMBL dbrefs
+ */
+ Mapping mapping = p0ce19.getDBRefs()[0].getMap();
+ assertSame(j03321, mapping.getTo());
+ mapping = p0ce19.getDBRefs()[1].getMap();
+ assertSame(x06707, mapping.getTo());
+ mapping = p0ce20.getDBRefs()[0].getMap();
+ assertSame(j03321, mapping.getTo());
+ mapping = p0ce20.getDBRefs()[1].getMap();
+ assertSame(x06707, mapping.getTo());
+
+ /*
+ * verify dbrefs on EMBL are mapped to alignment seqs
+ */
+ assertSame(p0ce19, j03321.getDBRefs()[0].getMap().getTo());
+ assertSame(p0ce20, j03321.getDBRefs()[1].getMap().getTo());
+ assertSame(p0ce19, x06707.getDBRefs()[0].getMap().getTo());
+ assertSame(p0ce20, x06707.getDBRefs()[1].getMap().getTo());
+
+ /*
+ * verify new dbref on EMBL dbref mapping is copied to the
+ * original Uniprot sequence
+ */
+ assertEquals(4, p0ce19.getDBRefs().length);
+ assertEquals("PIR", p0ce19.getDBRefs()[3].getSource());
+ assertEquals("S01875", p0ce19.getDBRefs()[3].getAccessionId());
+ }
+
+ @Test(groups = "Functional")
+ public void testSameSequence()
+ {
+ assertTrue(CrossRef.sameSequence(null, null));
+ SequenceI seq1 = new Sequence("seq1", "ABCDEF");
+ assertFalse(CrossRef.sameSequence(seq1, null));
+ assertFalse(CrossRef.sameSequence(null, seq1));
+ assertTrue(CrossRef.sameSequence(seq1, new Sequence("seq2", "ABCDEF")));
+ assertTrue(CrossRef.sameSequence(seq1, new Sequence("seq2", "abcdef")));
+ assertFalse(CrossRef
+ .sameSequence(seq1, new Sequence("seq2", "ABCDE-F")));
+ assertFalse(CrossRef.sameSequence(seq1, new Sequence("seq2", "BCDEF")));
+ }
}
* case insensitive matching
*/
assertTrue(testee.equals("a12345"));
+
+ testee = sequenceIdMatcher.new SeqIdName("UNIPROT|A12345");
+ assertFalse(testee.equals("A12345"));
+ assertFalse(testee.equals("UNIPROT|B98765"));
+ assertFalse(testee.equals("UNIPROT|"));
+ assertTrue(testee.equals("UNIPROT"));
}
}
assertArrayEquals(new int[] { 2, 2 },
acf.getMappedRegion(seq2, seq1, 6));
}
+
+ /**
+ * Tests for addMap. See also tests for MapList.addMapList
+ */
+ @Test(groups = { "Functional" })
+ public void testAddMap()
+ {
+ final Sequence seq1 = new Sequence("Seq1", "c-G-TA-gC-gT-T");
+ seq1.createDatasetSequence();
+ final Sequence aseq1 = new Sequence("Seq1", "-V-L");
+ aseq1.createDatasetSequence();
+
+ AlignedCodonFrame acf = new AlignedCodonFrame();
+ MapList map = new MapList(new int[] { 2, 4, 6, 6, 8, 9 }, new int[] {
+ 1, 2 }, 3, 1);
+ acf.addMap(seq1.getDatasetSequence(), aseq1.getDatasetSequence(), map);
+ assertEquals(1, acf.getMappingsFromSequence(seq1).size());
+ Mapping before = acf.getMappingsFromSequence(seq1).get(0);
+
+ /*
+ * add the same map again, verify it doesn't get duplicated
+ */
+ acf.addMap(seq1.getDatasetSequence(), aseq1.getDatasetSequence(), map);
+ assertEquals(1, acf.getMappingsFromSequence(seq1).size());
+ assertSame(before, acf.getMappingsFromSequence(seq1).get(0));
+ }
}
*
* @throws IOException
*/
- @Test(groups = { "Functional" }, enabled = false)
+ @Test(groups = { "Functional" }, enabled = true)
// TODO review / update this test after redesign of alignAs method
public void testAlignAs_cdnaAsProtein() throws IOException
{
*
* @throws IOException
*/
- @Test(groups = { "Functional" }, enabled = false)
+ @Test(groups = { "Functional" }, enabled = true)
// TODO review / update this test after redesign of alignAs method
public void testAlignAs_cdnaAsProtein_singleSequence() throws IOException
{
acf.addMap(seqFrom, seqTo, ml);
}
+ /*
+ * not sure whether mappings 'belong' or protein or nucleotide
+ * alignment, so adding to both ;~)
+ */
alFrom.addCodonFrame(acf);
+ alTo.addCodonFrame(acf);
}
/**
// TODO should the copy constructor copy the dataset?
// or make a new one referring to the same dataset sequences??
assertNull(copy.getDataset());
+ // TODO test metadata is copied when AlignmentI is a dataset
+
// assertArrayEquals(copy.getDataset().getSequencesArray(), protein
// .getDataset().getSequencesArray());
}
// TODO promote this method to AlignmentI
((Alignment) protein).createDatasetAlignment();
- // TODO this method should return AlignmentI not Alignment !!
- Alignment ds = protein.getDataset();
+ AlignmentI ds = protein.getDataset();
// side-effect: dataset created on second sequence
assertNotNull(protein.getSequenceAt(1).getDatasetSequence());
--- /dev/null
+package jalview.datamodel;
+
+import static org.testng.AssertJUnit.assertEquals;
+import static org.testng.AssertJUnit.assertFalse;
+import static org.testng.AssertJUnit.assertNotNull;
+import static org.testng.AssertJUnit.assertNotSame;
+import static org.testng.AssertJUnit.assertNull;
+import static org.testng.AssertJUnit.assertSame;
+import static org.testng.AssertJUnit.assertTrue;
+import static org.testng.internal.junit.ArrayAsserts.assertArrayEquals;
+
+import jalview.gui.AlignViewport;
+
+import java.util.List;
+
+import org.testng.annotations.BeforeTest;
+import org.testng.annotations.Test;
+
+@Test(singleThreaded = true)
+public class HiddenSequencesTest
+{
+ static int SEQ_COUNT = 10;
+
+ SequenceI[] seqs;
+
+ /**
+ * Set up an alignment of 10 sequences
+ */
+ @BeforeTest(alwaysRun = true)
+ public void setUp()
+ {
+ seqs = new SequenceI[SEQ_COUNT];
+ for (int i = 0; i < SEQ_COUNT; i++)
+ {
+ // sequence lengths are 1, 2, ... 10
+ seqs[i] = new Sequence("Seq" + i, "abcdefghijk".substring(0, i + 1));
+ }
+ }
+
+ /**
+ * Test the method that converts sequence alignment index to what it would be
+ * if all sequences were unhidden
+ */
+ @Test(groups = "Functional")
+ public void testAdjustForHiddenSeqs()
+ {
+ AlignmentI al = new Alignment(seqs);
+ HiddenSequences hs = al.getHiddenSequences();
+ for (int i = 0; i < SEQ_COUNT; i++)
+ {
+ assertEquals(i, hs.adjustForHiddenSeqs(i));
+ }
+
+ // hide seq1 and seq5 and seq6
+ hs.hideSequence(seqs[1]);
+ hs.hideSequence(seqs[5]);
+ hs.hideSequence(seqs[6]);
+
+ /*
+ * alignment is now seq0/2/3/4/7/8/9
+ */
+ assertEquals(7, al.getHeight());
+ assertEquals(0, hs.adjustForHiddenSeqs(0));
+ assertEquals(2, hs.adjustForHiddenSeqs(1));
+ assertEquals(3, hs.adjustForHiddenSeqs(2));
+ assertEquals(4, hs.adjustForHiddenSeqs(3));
+ assertEquals(7, hs.adjustForHiddenSeqs(4));
+ assertEquals(8, hs.adjustForHiddenSeqs(5));
+ assertEquals(9, hs.adjustForHiddenSeqs(6));
+ }
+
+ /**
+ * Test the method that increments the internal array size if a sequence is
+ * added to the alignment (ugh this should not be exposed to the light of day)
+ */
+ @Test(groups = "Functional")
+ public void testAdjustHeightSequenceAdded()
+ {
+ AlignmentI al = new Alignment(seqs);
+ assertEquals(SEQ_COUNT, al.getHeight());
+
+ HiddenSequences hs = al.getHiddenSequences();
+ // initially does nothing
+ hs.adjustHeightSequenceAdded();
+ assertNull(hs.hiddenSequences);
+
+ // hide one sequence
+ hs.hideSequence(seqs[3]);
+ assertEquals(1, hs.getSize());
+ assertEquals(SEQ_COUNT - 1, al.getHeight());
+ assertEquals(SEQ_COUNT, hs.hiddenSequences.length);
+
+ /*
+ * add a sequence to the alignment
+ * - the safe way to call hs.adjustHeightSequenceAdded!
+ * (implementation depends on alignment height having
+ * been already updated for the added sequence)
+ */
+ al.addSequence(new Sequence("a", "b"));
+ assertEquals(1, hs.getSize());
+ assertEquals(SEQ_COUNT, al.getHeight());
+ assertEquals(SEQ_COUNT + 1, hs.hiddenSequences.length);
+ }
+
+ /**
+ * Test the method that decrements the internal array size if a sequence is
+ * deleted from the alignment (ugh this should not be exposed to the light of
+ * day)
+ */
+ @Test(groups = "Functional")
+ public void testAdjustHeightSequenceDeleted()
+ {
+ AlignmentI al = new Alignment(seqs);
+ assertEquals(SEQ_COUNT, al.getHeight());
+
+ HiddenSequences hs = al.getHiddenSequences();
+ // initially does nothing
+ hs.adjustHeightSequenceAdded();
+ assertNull(hs.hiddenSequences);
+
+ // hide two sequences
+ hs.hideSequence(seqs[3]);
+ hs.hideSequence(seqs[5]);
+ assertEquals(2, hs.getSize());
+ assertTrue(hs.isHidden(seqs[3]));
+ assertTrue(hs.isHidden(seqs[5]));
+ assertEquals(SEQ_COUNT - 2, al.getHeight());
+ assertEquals(SEQ_COUNT, hs.hiddenSequences.length);
+
+ /*
+ * delete a visible sequence from the alignment
+ * - the safe way to call hs.adjustHeightSequenceDeleted!
+ * (implementation depends on alignment height having
+ * been already updated for the removed sequence)
+ */
+ al.deleteSequence(seqs[2]);
+ assertEquals(2, hs.getSize());
+ // the visible alignment is unchanged:
+ assertEquals(SEQ_COUNT - 3, al.getHeight());
+ // sequences array size has decremented:
+ assertEquals(SEQ_COUNT - 1, hs.hiddenSequences.length);
+ }
+
+ /**
+ * Test the method that converts a 'full alignment' sequence index into the
+ * equivalent in the alignment with sequences hidden
+ */
+ @Test(groups = "Functional")
+ public void testFindIndexWithoutHiddenSeqs()
+ {
+ AlignmentI al = new Alignment(seqs);
+ HiddenSequences hs = al.getHiddenSequences();
+ for (int i = 0; i < SEQ_COUNT; i++)
+ {
+ assertEquals(i, hs.findIndexWithoutHiddenSeqs(i));
+ }
+
+ // hide seq1 and seq5 and seq6
+ hs.hideSequence(seqs[1]);
+ hs.hideSequence(seqs[5]);
+ hs.hideSequence(seqs[6]);
+
+ /*
+ * alignment is now seq0/2/3/4/7/8/9
+ */
+ assertEquals(7, al.getHeight());
+ assertEquals(0, hs.findIndexWithoutHiddenSeqs(0));
+ assertEquals(0, hs.findIndexWithoutHiddenSeqs(1));
+ assertEquals(1, hs.findIndexWithoutHiddenSeqs(2));
+ assertEquals(2, hs.findIndexWithoutHiddenSeqs(3));
+ assertEquals(3, hs.findIndexWithoutHiddenSeqs(4));
+ assertEquals(3, hs.findIndexWithoutHiddenSeqs(5));
+ assertEquals(3, hs.findIndexWithoutHiddenSeqs(6));
+ assertEquals(4, hs.findIndexWithoutHiddenSeqs(7));
+ assertEquals(5, hs.findIndexWithoutHiddenSeqs(8));
+ assertEquals(6, hs.findIndexWithoutHiddenSeqs(9));
+ }
+
+ /**
+ * Test the method that reconstructs (sort of) the full alignment including
+ * hidden sequences
+ */
+ @Test(groups = "Functional")
+ public void testGetFullAlignment()
+ {
+ AlignmentI al = new Alignment(seqs);
+ assertArrayEquals(seqs, al.getSequencesArray());
+ al.setProperty("a", "b");
+ al.addAnnotation(new AlignmentAnnotation("ann", "label", 12f));
+ al.setSeqrep(seqs[4]);
+ SequenceGroup sg = new SequenceGroup();
+ sg.addSequence(seqs[8], false);
+ al.addGroup(sg);
+ ((Alignment) al).hasRNAStructure = true;
+
+ HiddenSequences hs = al.getHiddenSequences();
+ AlignmentI al2 = hs.getFullAlignment();
+ // new alignment but with original sequences
+ assertNotSame(al, al2);
+ assertArrayEquals(al.getSequencesArray(), al2.getSequencesArray());
+
+ hs.hideSequence(seqs[4]);
+ hs.hideSequence(seqs[9]);
+ al2 = hs.getFullAlignment();
+ assertNotSame(al, al2);
+ assertArrayEquals(seqs, al2.getSequencesArray());
+ assertNotNull(al2.getProperties());
+ assertSame(al.getProperties(), al2.getProperties());
+ assertNotNull(al2.getAlignmentAnnotation());
+ assertSame(al.getAlignmentAnnotation(), al2.getAlignmentAnnotation());
+ assertSame(seqs[4], al2.getSeqrep());
+ assertNotNull(al2.getGroups());
+ assertSame(al.getGroups(), al2.getGroups());
+ assertTrue(al2.hasRNAStructure());
+ }
+
+ /**
+ * Test the method that returns the hidden sequence at a given index in the
+ * full alignment
+ *
+ * @return either the sequence (if hidden) or null (if not hidden)
+ */
+ @Test(groups = "Functional")
+ public void testGetHiddenSequence()
+ {
+ AlignmentI al = new Alignment(seqs);
+ HiddenSequences hs = al.getHiddenSequences();
+ assertNull(hs.getHiddenSequence(0));
+ hs.hideSequence(seqs[3]);
+ assertSame(seqs[3], hs.getHiddenSequence(3));
+ assertNull(hs.getHiddenSequence(2));
+ assertNull(hs.getHiddenSequence(4));
+ }
+
+ @Test(groups = "Functional")
+ public void testGetSize()
+ {
+ }
+
+ @Test(groups = "Functional")
+ public void testGetWidth()
+ {
+ AlignmentI al = new Alignment(seqs);
+ HiddenSequences hs = al.getHiddenSequences();
+ assertEquals(0, hs.getWidth());
+ hs.hideSequence(seqs[6]);
+ hs.hideSequence(seqs[8]);
+ assertEquals(9, hs.getWidth());
+ }
+
+ /**
+ * Test the method that adds a sequence to the hidden sequences and deletes it
+ * from the alignment, and its converse
+ */
+ @Test(groups = "Functional")
+ public void testHideShowSequence()
+ {
+ AlignmentI al = new Alignment(seqs);
+ assertTrue(al.getSequences().contains(seqs[1]));
+ HiddenSequences hs = al.getHiddenSequences();
+ assertEquals(0, hs.getSize());
+ assertEquals(10, al.getHeight());
+
+ /*
+ * hide the second sequence in the alignment
+ */
+ hs.hideSequence(seqs[1]);
+ assertFalse(hs.isHidden(seqs[0]));
+ assertTrue(hs.isHidden(seqs[1]));
+ assertFalse(al.getSequences().contains(seqs[1]));
+ assertEquals(1, hs.getSize());
+ assertEquals(9, al.getHeight());
+ assertSame(seqs[2], al.getSequenceAt(1));
+
+ /*
+ * hide what is now the second sequence in the alignment
+ */
+ hs.hideSequence(seqs[2]);
+ assertFalse(hs.isHidden(seqs[0]));
+ assertTrue(hs.isHidden(seqs[1]));
+ assertTrue(hs.isHidden(seqs[2]));
+ assertFalse(al.getSequences().contains(seqs[1]));
+ assertFalse(al.getSequences().contains(seqs[2]));
+ assertEquals(2, hs.getSize());
+ assertEquals(8, al.getHeight());
+
+ /*
+ * perform 'reveal' on what is now the second sequence in the alignment
+ * this should unhide the two sequences that precede it
+ */
+ List<SequenceI> revealed = hs.showSequence(1, null);
+ assertEquals(2, revealed.size());
+ assertTrue(revealed.contains(seqs[1]));
+ assertTrue(revealed.contains(seqs[2]));
+ assertEquals(0, hs.getSize());
+ assertEquals(10, al.getHeight());
+ }
+
+ @Test(groups = "Functional")
+ public void testIsHidden()
+ {
+ AlignmentI al = new Alignment(seqs);
+ HiddenSequences hs = al.getHiddenSequences();
+ hs.hideSequence(seqs[7]);
+ hs.hideSequence(seqs[4]);
+ assertTrue(hs.isHidden(seqs[4]));
+ assertFalse(hs.isHidden(seqs[5]));
+ assertFalse(hs.isHidden(seqs[6]));
+ assertTrue(hs.isHidden(seqs[7]));
+ assertFalse(hs.isHidden(null));
+ assertFalse(hs.isHidden(new Sequence("", "")));
+ }
+
+ /**
+ * Test hiding and unhiding a group with a representative sequence. The
+ * representative should be left visible when the group is hidden, and
+ * included in the selected group when it is unhidden.
+ */
+ @Test(groups = "Functional")
+ public void testHideShowSequence_withHiddenRepSequence()
+ {
+ AlignmentI al = new Alignment(seqs);
+
+ /*
+ * represent seqs 2-4 with seq3
+ * this hides seq2 and seq4 but not seq3
+ */
+ AlignViewport av = new AlignViewport(al);
+ SequenceGroup sg = new SequenceGroup();
+ sg.addSequence(seqs[1], false);
+ sg.addSequence(seqs[2], false);
+ sg.addSequence(seqs[3], false);
+ av.setSelectionGroup(sg);
+
+ /*
+ * hiding group with reference sequence is done via AlignViewport
+ */
+ av.hideSequences(seqs[2], true);
+ HiddenSequences hs = al.getHiddenSequences();
+ assertEquals(2, hs.getSize());
+ assertTrue(hs.isHidden(seqs[1]));
+ assertFalse(hs.isHidden(seqs[2]));
+ assertTrue(hs.isHidden(seqs[3]));
+
+ /*
+ * should now be no sequences selected in the alignment
+ */
+ assertNull(av.getSelectionGroup());
+
+ /*
+ * visible alignment is now seq0/2/4/5/6/7/8/9
+ * 'reveal sequences' at the representative sequence (index = 1)
+ * this should unhide the one above i.e. seq1
+ * and return a selection list including seq2
+ *
+ * note have to call via AlignViewport to get the expected
+ * resulting sequence selection
+ */
+ av.showSequence(1);
+
+ /*
+ * only seq3 is now hidden
+ */
+ assertEquals(1, hs.getSize());
+ assertTrue(hs.isHidden(seqs[3]));
+ assertEquals(SEQ_COUNT - 1, al.getHeight());
+ sg = av.getSelectionGroup();
+
+ /*
+ * unhidden and representative sequence selected
+ * (this behaviour may change! JAL-2133)
+ */
+ assertEquals(2, sg.getSize());
+ assertTrue(sg.getSequences().contains(seqs[1]));
+ assertTrue(sg.getSequences().contains(seqs[2]));
+ assertFalse(sg.getSequences().contains(seqs[3]));
+ }
+}
package jalview.datamodel;
import static org.testng.AssertJUnit.assertEquals;
+import static org.testng.AssertJUnit.assertSame;
import jalview.util.MapList;
m = new Mapping(seq, fk);
assertEquals("[ [1, 6] [8, 13] ] 3:1 to [ [4, 7] ] Seq1", m.toString());
}
+
+ @Test(groups = { "Functional" })
+ public void testCopyConstructor()
+ {
+ MapList ml = new MapList(new int[] { 1, 6, 8, 13 }, new int[] { 4, 7 },
+ 3, 1);
+ SequenceI seq = new Sequence("seq1", "agtacg");
+ Mapping m = new Mapping(seq, ml);
+ m.setMappedFromId("abc");
+ Mapping copy = new Mapping(m);
+ assertEquals("abc", copy.getMappedFromId());
+ assertEquals(ml, copy.getMap());
+ assertSame(seq, copy.getTo());
+ }
}
{
}
- @AfterMethod
+ @AfterMethod(alwaysRun = true)
public void tearDown() throws Exception
{
}
assertEquals("Gap interval 2 end wrong", 8, gapInt.get(1)[1]);
}
+ @Test(groups = ("Functional"))
+ public void testIsProtein()
+ {
+ // test Protein
+ assertTrue(new Sequence("prot","ASDFASDFASDF").isProtein());
+ // test DNA
+ assertFalse(new Sequence("prot","ACGTACGTACGT").isProtein());
+ // test RNA
+ SequenceI sq = new Sequence("prot","ACGUACGUACGU");
+ assertFalse(sq.isProtein());
+ // change sequence, should trigger an update of cached result
+ sq.setSequence("ASDFASDFADSF");
+ assertTrue(sq.isProtein());
+ /*
+ * in situ change of sequence doesn't change hashcode :-O
+ * (sequence should not expose internal implementation)
+ */
+ for (int i = 0; i < sq.getSequence().length; i++)
+ {
+ sq.getSequence()[i] = "acgtu".charAt(i % 5);
+ }
+ assertTrue(sq.isProtein()); // but it isn't
+ }
+
@Test(groups = { "Functional" })
public void testGetAnnotation()
{
}
/**
+ * test createDatasetSequence behaves to doc
+ */
+ @Test(groups = { "Functional" })
+ public void testCreateDatasetSequence()
+ {
+ SequenceI sq = new Sequence("my","ASDASD");
+ assertNull(sq.getDatasetSequence());
+ SequenceI rds = sq.createDatasetSequence();
+ assertNotNull(rds);
+ assertNull(rds.getDatasetSequence());
+ assertEquals(sq.getDatasetSequence(), rds);
+ }
+
+ /**
* Test for deriveSequence applied to a sequence with a dataset
*/
@Test(groups = { "Functional" })
package jalview.datamodel.xdb.embl;
import static org.testng.AssertJUnit.assertEquals;
+import static org.testng.AssertJUnit.assertNull;
import static org.testng.AssertJUnit.assertSame;
import jalview.analysis.SequenceIdMatcher;
import jalview.datamodel.DBRefEntry;
-import jalview.datamodel.Sequence;
+import jalview.datamodel.DBRefSource;
import jalview.datamodel.SequenceI;
+import jalview.util.MapList;
import java.util.ArrayList;
import java.util.Arrays;
EmblEntry testee = new EmblEntry();
/*
- * Make a (CDS) Feature with 4 locations
+ * Make a (CDS) Feature with 5 locations
*/
EmblFeature cds = new EmblFeature();
cds.setLocation("join(10..20,complement(30..40),50..60,70..80,complement(110..120))");
public void testParseCodingFeature()
{
// not the whole sequence but enough for this test...
- SequenceI dna = new Sequence("J03321", "GGATCCGTAAGTTAGACGAAATT");
List<SequenceI> peptides = new ArrayList<SequenceI>();
SequenceIdMatcher matcher = new SequenceIdMatcher(peptides);
EmblFile ef = EmblTestHelper.getEmblFile();
+ assertEquals(1, ef.getEntries().size());
+ EmblEntry testee = ef.getEntries().get(0);
+ String sourceDb = "EMBL";
+ SequenceI dna = testee.makeSequence(sourceDb);
/*
- * parse two CDS features, one with two Uniprot cross-refs,
- * the other with one
+ * parse three CDS features, with two/one/no Uniprot cross-refs
*/
- EmblEntry testee = new EmblEntry();
for (EmblFeature feature : ef.getEntries().get(0).getFeatures())
{
if ("CDS".equals(feature.getName()))
{
- testee.parseCodingFeature(feature, "EMBL", dna, peptides, matcher);
+ testee.parseCodingFeature(feature, sourceDb, dna, peptides, matcher);
}
}
/*
* peptides should now have five entries:
* EMBL product and two Uniprot accessions for the first CDS / translation
- * EMBL product and one Uniprot accession for the second CDS / translation
+ * EMBL product and one Uniprot accession for the second CDS / "
+ * EMBL product only for the third
*/
- assertEquals(5, peptides.size());
+ assertEquals(6, peptides.size());
assertEquals("CAA30420.1", peptides.get(0).getName());
assertEquals("MLCF", peptides.get(0).getSequenceAsString());
assertEquals("UNIPROT|B0BCM4", peptides.get(1).getName());
assertEquals("MSSS", peptides.get(3).getSequenceAsString());
assertEquals("UNIPROT|B0BCM3", peptides.get(4).getName());
assertEquals("MSSS", peptides.get(4).getSequenceAsString());
+ assertEquals("CAA12345.6", peptides.get(5).getName());
+ assertEquals("MSS", peptides.get(5).getSequenceAsString());
/*
- * verify dna sequence has dbrefs with mappings to the peptide 'products'
+ * verify dna sequence has dbrefs with CDS mappings to the peptide 'products'
*/
+ MapList cds1Map = new MapList(new int[] { 57, 46 }, new int[] { 1, 4 },
+ 3, 1);
+ MapList cds2Map = new MapList(new int[] { 4, 15 }, new int[] { 1, 4 },
+ 3, 1);
+ MapList cds3Map = new MapList(new int[] { 4, 6, 10, 15 }, new int[] {
+ 1, 3 }, 3, 1);
DBRefEntry[] dbrefs = dna.getDBRefs();
- assertEquals(3, dbrefs.length);
+ assertEquals(4, dbrefs.length);
DBRefEntry dbRefEntry = dbrefs[0];
assertEquals("UNIPROT", dbRefEntry.getSource());
assertEquals("B0BCM4", dbRefEntry.getAccessionId());
assertSame(peptides.get(1), dbRefEntry.getMap().getTo());
- List<int[]> fromRanges = dbRefEntry.getMap().getMap().getFromRanges();
- assertEquals(1, fromRanges.size());
- assertEquals(57, fromRanges.get(0)[0]);
- assertEquals(46, fromRanges.get(0)[1]);
- List<int[]> toRanges = dbRefEntry.getMap().getMap().getToRanges();
- assertEquals(1, toRanges.size());
- assertEquals(1, toRanges.get(0)[0]);
- assertEquals(4, toRanges.get(0)[1]);
+ assertEquals(cds1Map, dbRefEntry.getMap().getMap());
dbRefEntry = dbrefs[1];
assertEquals("UNIPROT", dbRefEntry.getSource());
assertEquals("P0CE20", dbRefEntry.getAccessionId());
assertSame(peptides.get(2), dbRefEntry.getMap().getTo());
- fromRanges = dbRefEntry.getMap().getMap().getFromRanges();
- assertEquals(1, fromRanges.size());
- assertEquals(57, fromRanges.get(0)[0]);
- assertEquals(46, fromRanges.get(0)[1]);
- toRanges = dbRefEntry.getMap().getMap().getToRanges();
- assertEquals(1, toRanges.size());
- assertEquals(1, toRanges.get(0)[0]);
- assertEquals(4, toRanges.get(0)[1]);
+ assertEquals(cds1Map, dbRefEntry.getMap().getMap());
dbRefEntry = dbrefs[2];
assertEquals("UNIPROT", dbRefEntry.getSource());
assertEquals("B0BCM3", dbRefEntry.getAccessionId());
assertSame(peptides.get(4), dbRefEntry.getMap().getTo());
- fromRanges = dbRefEntry.getMap().getMap().getFromRanges();
- assertEquals(1, fromRanges.size());
- assertEquals(4, fromRanges.get(0)[0]);
- assertEquals(15, fromRanges.get(0)[1]);
- toRanges = dbRefEntry.getMap().getMap().getToRanges();
- assertEquals(1, toRanges.size());
- assertEquals(1, toRanges.get(0)[0]);
- assertEquals(4, toRanges.get(0)[1]);
+ assertEquals(cds2Map, dbRefEntry.getMap().getMap());
+
+ dbRefEntry = dbrefs[3];
+ assertEquals("EMBLCDSPROTEIN", dbRefEntry.getSource());
+ assertEquals("CAA12345.6", dbRefEntry.getAccessionId());
+ assertSame(peptides.get(5), dbRefEntry.getMap().getTo());
+ assertEquals(cds3Map, dbRefEntry.getMap().getMap());
+
+ /*
+ * verify peptides have dbrefs
+ * - to EMBL sequence (with inverse 1:3 cds mapping)
+ * - to EMBLCDS (with 1:3 mapping)
+ * - direct (no mapping) to other protein accessions
+ */
+ MapList proteinToCdsMap1 = new MapList(new int[] { 1, 4 }, new int[] {
+ 1, 12 }, 1, 3);
+ MapList proteinToCdsMap2 = new MapList(new int[] { 1, 3 }, new int[] {
+ 1, 9 }, 1, 3);
+
+ // dbrefs for first CDS EMBL product CAA30420.1
+ dbrefs = peptides.get(0).getDBRefs();
+ assertEquals(5, dbrefs.length);
+ assertEquals(DBRefSource.EMBL, dbrefs[0].getSource());
+ assertEquals("CAA30420.1", dbrefs[0].getAccessionId());
+ assertEquals(cds1Map.getInverse(), dbrefs[0].getMap().getMap());
+ assertEquals(DBRefSource.EMBLCDS, dbrefs[1].getSource());
+ assertEquals("CAA30420.1", dbrefs[1].getAccessionId());
+ assertEquals(proteinToCdsMap1, dbrefs[1].getMap().getMap());
+ assertEquals(DBRefSource.EMBLCDSProduct, dbrefs[2].getSource());
+ assertEquals("CAA30420.1", dbrefs[2].getAccessionId());
+ assertNull(dbrefs[2].getMap());
+ assertEquals(new DBRefEntry(DBRefSource.UNIPROT, "2.1", "B0BCM4"),
+ dbrefs[3]);
+ assertNull(dbrefs[3].getMap());
+ assertEquals(new DBRefEntry(DBRefSource.UNIPROT, "0", "P0CE20"),
+ dbrefs[4]);
+ assertNull(dbrefs[4].getMap());
+
+ // dbrefs for first CDS first Uniprot xref
+ dbrefs = peptides.get(1).getDBRefs();
+ assertEquals(2, dbrefs.length);
+ assertEquals(new DBRefEntry(DBRefSource.UNIPROT, "2.1", "B0BCM4"),
+ dbrefs[0]);
+ assertNull(dbrefs[0].getMap());
+ assertEquals(DBRefSource.EMBL, dbrefs[1].getSource());
+ assertEquals("X07547", dbrefs[1].getAccessionId());
+ assertEquals(cds1Map.getInverse(), dbrefs[1].getMap().getMap());
+
+ // dbrefs for first CDS second Uniprot xref
+ dbrefs = peptides.get(2).getDBRefs();
+ assertEquals(2, dbrefs.length);
+ assertEquals(new DBRefEntry(DBRefSource.UNIPROT, "0", "P0CE20"),
+ dbrefs[0]);
+ assertNull(dbrefs[0].getMap());
+ assertEquals(DBRefSource.EMBL, dbrefs[1].getSource());
+ assertEquals("X07547", dbrefs[1].getAccessionId());
+ assertEquals(cds1Map.getInverse(), dbrefs[1].getMap().getMap());
+
+ // dbrefs for second CDS EMBL product CAA30421.1
+ dbrefs = peptides.get(3).getDBRefs();
+ assertEquals(4, dbrefs.length);
+ assertEquals(DBRefSource.EMBL, dbrefs[0].getSource());
+ assertEquals("CAA30421.1", dbrefs[0].getAccessionId());
+ assertEquals(cds2Map.getInverse(), dbrefs[0].getMap().getMap());
+ assertEquals(DBRefSource.EMBLCDS, dbrefs[1].getSource());
+ assertEquals("CAA30421.1", dbrefs[1].getAccessionId());
+ assertEquals(proteinToCdsMap1, dbrefs[1].getMap().getMap());
+ assertEquals(DBRefSource.EMBLCDSProduct, dbrefs[2].getSource());
+ assertEquals("CAA30421.1", dbrefs[2].getAccessionId());
+ assertNull(dbrefs[2].getMap());
+ assertEquals(new DBRefEntry(DBRefSource.UNIPROT, "0", "B0BCM3"),
+ dbrefs[3]);
+ assertNull(dbrefs[3].getMap());
+
+ // dbrefs for second CDS second Uniprot xref
+ dbrefs = peptides.get(4).getDBRefs();
+ assertEquals(2, dbrefs.length);
+ assertEquals(new DBRefEntry(DBRefSource.UNIPROT, "0", "B0BCM3"),
+ dbrefs[0]);
+ assertNull(dbrefs[0].getMap());
+ assertEquals(DBRefSource.EMBL, dbrefs[1].getSource());
+ assertEquals("X07547", dbrefs[1].getAccessionId());
+ assertEquals(cds2Map.getInverse(), dbrefs[1].getMap().getMap());
+
+ // dbrefs for third CDS inferred EMBL product CAA12345.6
+ dbrefs = peptides.get(5).getDBRefs();
+ assertEquals(3, dbrefs.length);
+ assertEquals(DBRefSource.EMBL, dbrefs[0].getSource());
+ assertEquals("CAA12345.6", dbrefs[0].getAccessionId());
+ assertEquals(cds3Map.getInverse(), dbrefs[0].getMap().getMap());
+ assertEquals(DBRefSource.EMBLCDS, dbrefs[1].getSource());
+ assertEquals("CAA12345.6", dbrefs[1].getAccessionId());
+ assertEquals(proteinToCdsMap2, dbrefs[1].getMap().getMap());
+ assertEquals(DBRefSource.EMBLCDSProduct, dbrefs[2].getSource());
+ assertEquals("CAA12345.6", dbrefs[2].getAccessionId());
+ assertNull(dbrefs[2].getMap());
+ }
+
+ @Test(groups = "Functional")
+ public void testAdjustForProteinLength()
+ {
+ int[] exons = new int[] { 11, 15, 21, 25, 31, 38 }; // 18 bp
+
+ // exact length match:
+ assertSame(exons, EmblEntry.adjustForProteinLength(6, exons));
+
+ // match if we assume exons include stop codon not in protein:
+ assertSame(exons, EmblEntry.adjustForProteinLength(5, exons));
+
+ // truncate last exon by 6bp
+ int[] truncated = EmblEntry.adjustForProteinLength(4, exons);
+ assertEquals("[11, 15, 21, 25, 31, 32]",
+ Arrays.toString(truncated));
+
+ // remove last exon and truncate preceding by 1bp
+ truncated = EmblEntry.adjustForProteinLength(3, exons);
+ assertEquals("[11, 15, 21, 24]", Arrays.toString(truncated));
+
+ // exact removal of exon case:
+ exons = new int[] { 11, 15, 21, 27, 33, 38 }; // 18 bp
+ truncated = EmblEntry.adjustForProteinLength(4, exons);
+ assertEquals("[11, 15, 21, 27]", Arrays.toString(truncated));
+
+ // what if exons are too short for protein?
+ truncated = EmblEntry.adjustForProteinLength(7, exons);
+ assertSame(exons, truncated);
}
}
assertEquals("0", dbref.getVersion());
/*
- * two sequence features for CDS
+ * three sequence features for CDS
*/
- assertEquals(2, entry.getFeatures().size());
+ assertEquals(3, entry.getFeatures().size());
/*
* first CDS
*/
assertEquals("MSSS", q.getValues()[0]);
/*
+ * third CDS
+ */
+ ef = entry.getFeatures().get(2);
+ assertEquals("CDS", ef.getName());
+ assertEquals("join(4..6,10..15)", ef.getLocation());
+ assertNull(ef.getDbRefs());
+ assertEquals(2, ef.getQualifiers().size());
+ q = ef.getQualifiers().get(0);
+ assertEquals("protein_id", q.getName());
+ assertEquals(1, q.getValues().length);
+ assertEquals("CAA12345.6", q.getValues()[0]);
+ q = ef.getQualifiers().get(1);
+ assertEquals("translation", q.getName());
+ assertEquals(1, q.getValues().length);
+ assertEquals("MSS", q.getValues()[0]);
+
+ /*
* Sequence - verify newline not converted to space (JAL-2029)
*/
EmblSequence seq = entry.getSequence();
+ "<qualifier name=\"translation\"><value>MSSS</value></qualifier>"
+ "</feature>"
/*
+ * third CDS is made up - has no xref - code should synthesize
+ * one to an assumed EMBLCDSPROTEIN accession
+ */
+ + "<feature name=\"CDS\" location=\"join(4..6,10..15)\">"
+ + "<qualifier name=\"protein_id\"><value>CAA12345.6</value></qualifier>"
+ + "<qualifier name=\"translation\"><value>MSS</value></qualifier>"
+ + "</feature>"
+ /*
* sequence (modified for test purposes)
* emulates EMBL XML 1.2 which splits sequence data every 60 characters
* see EmblSequence.setSequence
public class EnsemblCdnaTest
{
- @BeforeClass
+ @BeforeClass(alwaysRun = true)
public void setUp()
{
SequenceOntologyFactory.setInstance(new SequenceOntologyLite());
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public void tearDown()
{
SequenceOntologyFactory.setInstance(null);
public class EnsemblCdsTest
{
- @BeforeClass
+ @BeforeClass(alwaysRun = true)
public void setUp()
{
SequenceOntologyFactory.setInstance(new SequenceOntologyLite());
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public void tearDown()
{
SequenceOntologyFactory.setInstance(null);
public class EnsemblGeneTest
{
- @BeforeClass
+ @BeforeClass(alwaysRun = true)
public void setUp()
{
SequenceOntologyFactory.setInstance(new SequenceOntologyLite());
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public void tearDown()
{
SequenceOntologyFactory.setInstance(null);
public class EnsemblGenomeTest
{
- @BeforeClass
+ @BeforeClass(alwaysRun = true)
public void setUp()
{
SequenceOntologyFactory.setInstance(new SequenceOntologyLite());
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public void tearDown()
{
SequenceOntologyFactory.setInstance(null);
import static org.testng.internal.junit.ArrayAsserts.assertArrayEquals;
import jalview.datamodel.Alignment;
-import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.io.AppletFormatAdapter;
import jalview.io.gff.SequenceOntologyLite;
import java.lang.reflect.Method;
-import java.net.MalformedURLException;
-import java.net.URL;
import java.util.Arrays;
-import java.util.List;
import org.testng.Assert;
import org.testng.annotations.AfterClass;
+ "NRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS\n"
+ "LPKIHRSASEPSLNRAGFQTEDFSLYACASPKTPIQAGGYGAFPVH" } };
- @BeforeClass
+ @BeforeClass(alwaysRun = true)
public void setUp()
{
SequenceOntologyFactory.setInstance(new SequenceOntologyLite());
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public void tearDown()
{
SequenceOntologyFactory.setInstance(null);
import jalview.gui.AlignFrame;
import jalview.io.AppletFormatAdapter;
import jalview.io.FileLoader;
+import jalview.structure.StructureImportSettings;
import java.util.Vector;
//@formatter:off
// a modified and very cut-down extract of 4UJ4
- String pdbWithChainBreak =
+ String pastePDBDataWithChainBreak =
"HEADER TRANSPORT PROTEIN 08-APR-15 4UJ4\n" +
// chain B has missing residues; these should all go in the same sequence:
"ATOM 1909 CA VAL B 358 21.329 -19.739 -67.740 1.00201.05 C\n" +
@Test(groups = { "Functional" })
public void testFileParser() throws Exception
{
+ StructureImportSettings.setProcessHETATMs(false);
+ for (String pdbStr : testFile)
+ {
+ PDBfile mctest = new PDBfile(false, false, false, pdbStr,
+ AppletFormatAdapter.FILE);
+ JmolParser jtest = new JmolParser(false, false, false, pdbStr,
+ jalview.io.AppletFormatAdapter.FILE);
+ Vector<SequenceI> seqs = jtest.getSeqs(), mcseqs = mctest.getSeqs();
+
+ assertTrue(
+ "No sequences extracted from testfile\n"
+ + (jtest.hasWarningMessage() ? jtest.getWarningMessage()
+ : "(No warnings raised)"), seqs != null
+ && seqs.size() > 0);
+ for (SequenceI sq : seqs)
+ {
+ assertEquals("JMol didn't process " + pdbStr
+ + " to the same sequence as MCView",
+ sq.getSequenceAsString(), mcseqs.remove(0)
+ .getSequenceAsString());
+ AlignmentI al = new Alignment(new SequenceI[] { sq });
+ validateSecStrRows(al);
+ }
+ }
+ StructureImportSettings.setProcessHETATMs(true);
for (String pdbStr : testFile)
{
PDBfile mctest = new PDBfile(false, false, false, pdbStr,
@Test(groups = { "Functional" })
public void testParse_missingResidues() throws Exception
{
- PDBfile mctest = new PDBfile(false, false, false, pdbWithChainBreak,
+ PDBfile mctest = new PDBfile(false, false, false,
+ pastePDBDataWithChainBreak,
AppletFormatAdapter.PASTE);
boolean annotFromStructure = false;
boolean localSecondaryStruct = false;
boolean serviceSecondaryStruct = false;
JmolParser jtest = new JmolParser(annotFromStructure,
localSecondaryStruct, serviceSecondaryStruct,
- pdbWithChainBreak,
+ pastePDBDataWithChainBreak,
jalview.io.AppletFormatAdapter.PASTE);
Vector<SequenceI> seqs = jtest.getSeqs();
Vector<SequenceI> mcseqs = mctest.getSeqs();
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
jalview.gui.Desktop.instance.closeAll_actionPerformed(null);
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
jalview.gui.Desktop.instance.closeAll_actionPerformed(null);
import static org.testng.AssertJUnit.assertFalse;
import static org.testng.AssertJUnit.assertTrue;
-import jalview.ext.so.SequenceOntology;
-import jalview.io.gff.SequenceOntologyFactory;
import jalview.io.gff.SequenceOntologyI;
-import org.testng.annotations.AfterClass;
import org.testng.annotations.BeforeClass;
import org.testng.annotations.Test;
{
private SequenceOntologyI so;
- @BeforeClass
+ @BeforeClass(alwaysRun = true)
public void setUp() {
long now = System.currentTimeMillis();
- SequenceOntologyFactory.setInstance(new SequenceOntology());
+ try
+ {
+ so = new SequenceOntology();
+ } catch (Throwable t)
+ {
+ System.out.println("SOTest error ");
+ t.printStackTrace(System.err);
+ }
long elapsed = System.currentTimeMillis() - now;
System.out.println("Load and cache of Sequence Ontology took "
+ elapsed + "ms");
- so = SequenceOntologyFactory.getInstance();
- }
-
- @AfterClass
- public void tearDown()
- {
- SequenceOntologyFactory.setInstance(null);
}
@Test(groups = "Functional")
import static org.testng.AssertJUnit.assertEquals;
import static org.testng.AssertJUnit.assertTrue;
-import jalview.fts.service.pdb.PDBFTSPanel;
-
import javax.swing.JInternalFrame;
import javax.swing.JTextField;
{
}
- @AfterMethod
+ @AfterMethod(alwaysRun = true)
public void tearDown() throws Exception
{
}
{
}
- @AfterMethod
+ @AfterMethod(alwaysRun = true)
public void tearDown() throws Exception
{
}
import jalview.io.FileLoader;
import jalview.io.FormatAdapter;
import jalview.structure.StructureSelectionManager;
+import jalview.util.MapList;
import java.util.ArrayList;
import java.util.List;
/*
* Set up sequence pdb ids
*/
- PDBEntry pdb1 = new PDBEntry("1ABC", "A", Type.PDB, "1ABC.pdb");
- PDBEntry pdb2 = new PDBEntry("2ABC", "A", Type.PDB, "2ABC.pdb");
- PDBEntry pdb3 = new PDBEntry("3ABC", "A", Type.PDB, "3ABC.pdb");
+ PDBEntry pdb1 = new PDBEntry("1ABC", "B", Type.PDB, "1ABC.pdb");
+ PDBEntry pdb2 = new PDBEntry("2ABC", "C", Type.PDB, "2ABC.pdb");
+ PDBEntry pdb3 = new PDBEntry("3ABC", "D", Type.PDB, "3ABC.pdb");
/*
- * seq1 and seq3 refer to 1ABC, seq2 to 2ABC, none to 3ABC
+ * seq1 and seq3 refer to 1abcB, seq2 to 2abcC, none to 3abcD
*/
al.getSequenceAt(0).getDatasetSequence()
.addPDBId(new PDBEntry("1ABC", "B", Type.PDB, "1ABC.pdb"));
AlignFrame af1 = new FileLoader().LoadFileWaitTillLoaded(
">Seq1\nCAGT\n", FormatAdapter.PASTE);
+ SequenceI s1 = af1.getViewport().getAlignment().getSequenceAt(0);
AlignedCodonFrame acf1 = new AlignedCodonFrame();
+ acf1.addMap(s1, s1, new MapList(new int[] { 1, 4 }, new int[] { 1, 4 },
+ 1, 1));
AlignedCodonFrame acf2 = new AlignedCodonFrame();
+ acf2.addMap(s1, s1, new MapList(new int[] { 1, 4 }, new int[] { 4, 1 },
+ 1, 1));
List<AlignedCodonFrame> mappings = new ArrayList<AlignedCodonFrame>();
mappings.add(acf1);
">Seq1\nRSVQ\n", FormatAdapter.PASTE);
AlignFrame af2 = new FileLoader().LoadFileWaitTillLoaded(
">Seq2\nDGEL\n", FormatAdapter.PASTE);
-
+ SequenceI cs1 = new Sequence("cseq1", "CCCGGGTTTAAA");
+ SequenceI cs2 = new Sequence("cseq2", "CTTGAGTCTAGA");
+ SequenceI s1 = af1.getViewport().getAlignment().getSequenceAt(0);
+ SequenceI s2 = af2.getViewport().getAlignment().getSequenceAt(0);
+ // need to be distinct
AlignedCodonFrame acf1 = new AlignedCodonFrame();
+ acf1.addMap(cs1, s1, new MapList(new int[] { 1, 4 },
+ new int[] { 1, 12 }, 1, 3));
AlignedCodonFrame acf2 = new AlignedCodonFrame();
+ acf2.addMap(cs2, s2, new MapList(new int[] { 1, 4 },
+ new int[] { 1, 12 }, 1, 3));
AlignedCodonFrame acf3 = new AlignedCodonFrame();
+ acf3.addMap(cs2, cs2, new MapList(new int[] { 1, 12 }, new int[] { 1,
+ 12 }, 1, 1));
List<AlignedCodonFrame> mappings1 = new ArrayList<AlignedCodonFrame>();
mappings1.add(acf1);
">Seq1\nRSVQ\n", FormatAdapter.PASTE);
AlignFrame af2 = new FileLoader().LoadFileWaitTillLoaded(
">Seq2\nDGEL\n", FormatAdapter.PASTE);
-
+ SequenceI cs1 = new Sequence("cseq1", "CCCGGGTTTAAA");
+ SequenceI cs2 = new Sequence("cseq2", "CTTGAGTCTAGA");
+ SequenceI s1 = af1.getViewport().getAlignment().getSequenceAt(0);
+ SequenceI s2 = af2.getViewport().getAlignment().getSequenceAt(0);
+ // need to be distinct
AlignedCodonFrame acf1 = new AlignedCodonFrame();
+ acf1.addMap(cs1, s1, new MapList(new int[] { 1, 4 },
+ new int[] { 1, 12 }, 1, 3));
AlignedCodonFrame acf2 = new AlignedCodonFrame();
+ acf2.addMap(cs2, s2, new MapList(new int[] { 1, 4 },
+ new int[] { 1, 12 }, 1, 3));
AlignedCodonFrame acf3 = new AlignedCodonFrame();
+ acf3.addMap(cs2, cs2, new MapList(new int[] { 1, 12 }, new int[] { 1,
+ 12 }, 1, 1));
List<AlignedCodonFrame> mappings1 = new ArrayList<AlignedCodonFrame>();
mappings1.add(acf1);
{
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
}
PaintRefresher.components.clear();
}
- @AfterMethod
+ @AfterMethod(alwaysRun = true)
public void tearDown()
{
PaintRefresher.components.clear();
import static org.testng.AssertJUnit.assertTrue;
import jalview.datamodel.DBRefEntry;
+import jalview.datamodel.DBRefSource;
import jalview.datamodel.PDBEntry;
import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceI;
seq.setPDBId(pdbIds);
}
- @AfterMethod
+ @AfterMethod(alwaysRun = true)
public void tearDown() throws Exception
{
seq = null;
seq.setDBRefs(null);
query = StructureChooser.buildQuery(seq);
assertEquals("text:4kqy", query);
+
+ DBRefEntry uniprotDBRef = new DBRefEntry();
+ uniprotDBRef.setAccessionId("P12345");
+ uniprotDBRef.setSource(DBRefSource.UNIPROT);
+ seq.addDBRef(uniprotDBRef);
+
+ DBRefEntry pdbDBRef = new DBRefEntry();
+ pdbDBRef.setAccessionId("1XYZ");
+ pdbDBRef.setSource(DBRefSource.PDB);
+ seq.addDBRef(pdbDBRef);
+
+ for (int x = 1; x < 5; x++)
+ {
+ DBRefEntry dbRef = new DBRefEntry();
+ dbRef.setAccessionId("XYZ_" + x);
+ seq.addDBRef(dbRef);
+ }
+ query = StructureChooser.buildQuery(seq);
+ assertEquals(
+ "uniprot_accession:P12345 OR uniprot_id:P12345 OR pdb_id:1xyz",
+ query);
}
@Test(groups = { "Functional" })
--- /dev/null
+HEADER IRON-SULFUR PROTEIN 19-MAR-98 1A70
+TITLE SPINACH FERREDOXIN
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: FERREDOXIN;
+COMPND 3 CHAIN: A;
+COMPND 4 ENGINEERED: YES;
+COMPND 5 MUTATION: YES
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: SPINACIA OLERACEA;
+SOURCE 3 ORGANISM_COMMON: SPINACH;
+SOURCE 4 ORGANISM_TAXID: 3562;
+SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
+SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
+KEYWDS IRON-SULFUR PROTEIN, PHOTOSYNTHESIS, ELECTRON TRANSPORT
+EXPDTA X-RAY DIFFRACTION
+AUTHOR C.BINDA,A.CODA,A.MATTEVI,A.ALIVERTI,G.ZANETTI
+REVDAT 3 24-FEB-09 1A70 1 VERSN
+REVDAT 2 13-JAN-99 1A70 3 ATOM SOURCE COMPND REMARK
+REVDAT 2 2 3 HETATM JRNL KEYWDS TER
+REVDAT 2 3 3 CONECT
+REVDAT 1 25-NOV-98 1A70 0
+JRNL AUTH C.BINDA,A.CODA,A.ALIVERTI,G.ZANETTI,A.MATTEVI
+JRNL TITL STRUCTURE OF THE MUTANT E92K OF [2FE-2S]
+JRNL TITL 2 FERREDOXIN I FROM SPINACIA OLERACEA AT 1.7 A
+JRNL TITL 3 RESOLUTION.
+JRNL REF ACTA CRYSTALLOGR.,SECT.D V. 54 1353 1998
+JRNL REFN ISSN 0907-4449
+JRNL PMID 10089511
+JRNL DOI 10.1107/S0907444998005137
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. 1.70 ANGSTROMS.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : TNT V. 5-D
+REMARK 3 AUTHORS : TRONRUD,TEN EYCK,MATTHEWS
+REMARK 3
+REMARK 3 DATA USED IN REFINEMENT.
+REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.70
+REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 100.00
+REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
+REMARK 3 COMPLETENESS FOR RANGE (%) : 97.6
+REMARK 3 NUMBER OF REFLECTIONS : 11755
+REMARK 3
+REMARK 3 USING DATA ABOVE SIGMA CUTOFF.
+REMARK 3 CROSS-VALIDATION METHOD : A POSTERIORI
+REMARK 3 FREE R VALUE TEST SET SELECTION : EVERY 10TH REFLECTION
+REMARK 3 R VALUE (WORKING + TEST SET) : 0.190
+REMARK 3 R VALUE (WORKING SET) : 0.182
+REMARK 3 FREE R VALUE : 0.200
+REMARK 3 FREE R VALUE TEST SET SIZE (%) : 10.000
+REMARK 3 FREE R VALUE TEST SET COUNT : 1090
+REMARK 3
+REMARK 3 USING ALL DATA, NO SIGMA CUTOFF.
+REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : 0.2010
+REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.1960
+REMARK 3 FREE R VALUE (NO CUTOFF) : 0.259
+REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : 10.00
+REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 1176
+REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 11755
+REMARK 3
+REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
+REMARK 3 PROTEIN ATOMS : 732
+REMARK 3 NUCLEIC ACID ATOMS : 0
+REMARK 3 HETEROGEN ATOMS : 4
+REMARK 3 SOLVENT ATOMS : 81
+REMARK 3
+REMARK 3 WILSON B VALUE (FROM FCALC, A**2) : 5.100
+REMARK 3
+REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. RMS WEIGHT COUNT
+REMARK 3 BOND LENGTHS (A) : 0.019 ; 70.000; 620
+REMARK 3 BOND ANGLES (DEGREES) : 2.994 ; 90.000; 855
+REMARK 3 TORSION ANGLES (DEGREES) : 18.500; 0.000 ; 300
+REMARK 3 PSEUDOROTATION ANGLES (DEGREES) : NULL ; NULL ; NULL
+REMARK 3 TRIGONAL CARBON PLANES (A) : 0.021 ; 70.000; 13
+REMARK 3 GENERAL PLANES (A) : 0.021 ; 240.000; 94
+REMARK 3 ISOTROPIC THERMAL FACTORS (A**2) : 4.300 ; 2.100 ; 620
+REMARK 3 NON-BONDED CONTACTS (A) : 0.039 ; 125.000; 9
+REMARK 3
+REMARK 3 INCORRECT CHIRAL-CENTERS (COUNT) : NULL
+REMARK 3
+REMARK 3 BULK SOLVENT MODELING.
+REMARK 3 METHOD USED : BABINET SCALING
+REMARK 3 KSOL : 0.80
+REMARK 3 BSOL : 150.00
+REMARK 3
+REMARK 3 RESTRAINT LIBRARIES.
+REMARK 3 STEREOCHEMISTRY : TNT PROTGEO
+REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS : TNT BCORREL V1.0
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: NULL
+REMARK 4
+REMARK 4 1A70 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
+REMARK 200
+REMARK 200 EXPERIMENTAL DETAILS
+REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
+REMARK 200 DATE OF DATA COLLECTION : JUN-96
+REMARK 200 TEMPERATURE (KELVIN) : 293
+REMARK 200 PH : 7.5
+REMARK 200 NUMBER OF CRYSTALS USED : 1
+REMARK 200
+REMARK 200 SYNCHROTRON (Y/N) : N
+REMARK 200 RADIATION SOURCE : ROTATING ANODE
+REMARK 200 BEAMLINE : NULL
+REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH2R
+REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M
+REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418
+REMARK 200 MONOCHROMATOR : GRAPHITE(002)
+REMARK 200 OPTICS : MIRRORS
+REMARK 200
+REMARK 200 DETECTOR TYPE : IMAGE PLATE
+REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH
+REMARK 200 INTENSITY-INTEGRATION SOFTWARE : MOSFLM
+REMARK 200 DATA SCALING SOFTWARE : AGROVATA
+REMARK 200
+REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 11755
+REMARK 200 RESOLUTION RANGE HIGH (A) : 1.700
+REMARK 200 RESOLUTION RANGE LOW (A) : NULL
+REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 2.000
+REMARK 200
+REMARK 200 OVERALL.
+REMARK 200 COMPLETENESS FOR RANGE (%) : 97.6
+REMARK 200 DATA REDUNDANCY : 2.500
+REMARK 200 R MERGE (I) : 0.07800
+REMARK 200 R SYM (I) : 0.11200
+REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 10.0000
+REMARK 200
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.70
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.80
+REMARK 200 COMPLETENESS FOR SHELL (%) : 68.0
+REMARK 200 DATA REDUNDANCY IN SHELL : 2.50
+REMARK 200 R MERGE FOR SHELL (I) : 0.20200
+REMARK 200 R SYM FOR SHELL (I) : 0.30500
+REMARK 200 <I/SIGMA(I)> FOR SHELL : 2.000
+REMARK 200
+REMARK 200 DIFFRACTION PROTOCOL: NULL
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT
+REMARK 200 SOFTWARE USED: AMORE
+REMARK 200 STARTING MODEL: PDB ENTRY 1FRR
+REMARK 200
+REMARK 200 REMARK: NULL
+REMARK 280
+REMARK 280 CRYSTAL
+REMARK 280 SOLVENT CONTENT, VS (%): 50.00
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 1.50
+REMARK 280
+REMARK 280 CRYSTALLIZATION CONDITIONS: PROTEIN WAS CRYSTALLIZED FROM 2.6M
+REMARK 280 AMMONIUM SULPHATE IN 50MM PHOSPHATE BUFFER, PH 7.5
+REMARK 290
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
+REMARK 290
+REMARK 290 SYMOP SYMMETRY
+REMARK 290 NNNMMM OPERATOR
+REMARK 290 1555 X,Y,Z
+REMARK 290 2555 -X+1/2,-Y,Z+1/2
+REMARK 290 3555 -X,Y+1/2,-Z+1/2
+REMARK 290 4555 X+1/2,-Y+1/2,-Z
+REMARK 290
+REMARK 290 WHERE NNN -> OPERATOR NUMBER
+REMARK 290 MMM -> TRANSLATION VECTOR
+REMARK 290
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
+REMARK 290 RELATED MOLECULES.
+REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
+REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
+REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
+REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 15.50000
+REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
+REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 41.76000
+REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
+REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 19.59000
+REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 41.76000
+REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 15.50000
+REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 19.59000
+REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
+REMARK 290
+REMARK 290 REMARK: NULL
+REMARK 300
+REMARK 300 BIOMOLECULE: 1
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
+REMARK 300 BURIED SURFACE AREA.
+REMARK 350
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
+REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
+REMARK 350
+REMARK 350 BIOMOLECULE: 1
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
+REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
+REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
+REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: COVALENT BOND ANGLES
+REMARK 500
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
+REMARK 500
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
+REMARK 500
+REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
+REMARK 500 ASP A 20 CB - CG - OD2 ANGL. DEV. = -6.8 DEGREES
+REMARK 500 ASP A 34 CB - CG - OD1 ANGL. DEV. = 6.1 DEGREES
+REMARK 500 ASP A 34 CB - CG - OD2 ANGL. DEV. = -5.9 DEGREES
+REMARK 500 ARG A 40 NE - CZ - NH2 ANGL. DEV. = -4.7 DEGREES
+REMARK 500 ASP A 59 CB - CG - OD2 ANGL. DEV. = -5.6 DEGREES
+REMARK 500 ASP A 65 CB - CG - OD1 ANGL. DEV. = 5.7 DEGREES
+REMARK 500 ASP A 84 CB - CG - OD1 ANGL. DEV. = 12.2 DEGREES
+REMARK 500 ASP A 84 CB - CG - OD2 ANGL. DEV. = -14.6 DEGREES
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: TORSION ANGLES
+REMARK 500
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
+REMARK 500
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
+REMARK 500
+REMARK 500 M RES CSSEQI PSI PHI
+REMARK 500 SER A 38 -77.42 -141.70
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: CHIRAL CENTERS
+REMARK 500
+REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL
+REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY
+REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)
+REMARK 500
+REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS
+REMARK 500 ALA A 1 115.2 ALPHA-CARBON
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 525
+REMARK 525 SOLVENT
+REMARK 525
+REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
+REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
+REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
+REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
+REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
+REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
+REMARK 525 NUMBER; I=INSERTION CODE):
+REMARK 525
+REMARK 525 M RES CSSEQI
+REMARK 525 HOH A1653 DISTANCE = 5.18 ANGSTROMS
+REMARK 525 HOH A1666 DISTANCE = 5.57 ANGSTROMS
+REMARK 525 HOH A1680 DISTANCE = 8.72 ANGSTROMS
+REMARK 800
+REMARK 800 SITE
+REMARK 800 SITE_IDENTIFIER: AC1
+REMARK 800 EVIDENCE_CODE: SOFTWARE
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE FES A 1602
+DBREF 1A70 A 1 97 UNP P00221 FER1_SPIOL 51 147
+SEQADV 1A70 LYS A 92 UNP P00221 GLU 142 ENGINEERED
+SEQRES 1 A 97 ALA ALA TYR LYS VAL THR LEU VAL THR PRO THR GLY ASN
+SEQRES 2 A 97 VAL GLU PHE GLN CYS PRO ASP ASP VAL TYR ILE LEU ASP
+SEQRES 3 A 97 ALA ALA GLU GLU GLU GLY ILE ASP LEU PRO TYR SER CYS
+SEQRES 4 A 97 ARG ALA GLY SER CYS SER SER CYS ALA GLY LYS LEU LYS
+SEQRES 5 A 97 THR GLY SER LEU ASN GLN ASP ASP GLN SER PHE LEU ASP
+SEQRES 6 A 97 ASP ASP GLN ILE ASP GLU GLY TRP VAL LEU THR CYS ALA
+SEQRES 7 A 97 ALA TYR PRO VAL SER ASP VAL THR ILE GLU THR HIS LYS
+SEQRES 8 A 97 LYS GLU GLU LEU THR ALA
+HET FES A1602 4
+HETNAM FES FE2/S2 (INORGANIC) CLUSTER
+FORMUL 2 FES FE2 S2
+FORMUL 3 HOH *81(H2 O)
+HELIX 1 1 ILE A 24 GLU A 30 1 7
+HELIX 2 2 ASP A 66 GLU A 71 1 6
+HELIX 3 3 THR A 76 ALA A 78 5 3
+HELIX 4 4 LYS A 92 GLU A 94 5 3
+SHEET 1 A 5 GLY A 12 PRO A 19 0
+SHEET 2 A 5 ALA A 2 THR A 9 -1 N THR A 9 O GLY A 12
+SHEET 3 A 5 VAL A 85 GLU A 88 1 N VAL A 85 O THR A 6
+SHEET 4 A 5 ALA A 48 THR A 53 -1 N THR A 53 O THR A 86
+SHEET 5 A 5 TRP A 73 LEU A 75 -1 N VAL A 74 O GLY A 49
+LINK FE1 FES A1602 SG CYS A 39 1555 1555 2.32
+LINK FE1 FES A1602 SG CYS A 44 1555 1555 2.28
+LINK FE2 FES A1602 SG CYS A 47 1555 1555 2.36
+LINK FE2 FES A1602 SG CYS A 77 1555 1555 2.27
+SITE 1 AC1 8 SER A 38 CYS A 39 ARG A 40 GLY A 42
+SITE 2 AC1 8 SER A 43 CYS A 44 CYS A 47 CYS A 77
+CRYST1 31.000 39.180 83.520 90.00 90.00 90.00 P 21 21 21 4
+ORIGX1 1.000000 0.000000 0.000000 0.00000
+ORIGX2 0.000000 1.000000 0.000000 0.00000
+ORIGX3 0.000000 0.000000 1.000000 0.00000
+SCALE1 0.032258 0.000000 0.000000 0.00000
+SCALE2 0.000000 0.025523 0.000000 0.00000
+SCALE3 0.000000 0.000000 0.011973 0.00000
+ATOM 1 N ALA A 1 1.578 -4.284 5.235 1.00 64.26 N
+ATOM 2 CA ALA A 1 2.384 -5.448 5.549 1.00 56.75 C
+ATOM 3 C ALA A 1 3.756 -4.955 5.925 1.00 52.65 C
+ATOM 4 O ALA A 1 3.885 -4.610 7.073 1.00 48.15 O
+ATOM 5 CB ALA A 1 1.801 -6.118 6.780 1.00 57.60 C
+ATOM 6 N ALA A 2 4.702 -4.829 4.989 1.00 44.72 N
+ATOM 7 CA ALA A 2 6.033 -4.319 5.297 1.00 39.74 C
+ATOM 8 C ALA A 2 6.471 -3.432 4.151 1.00 38.97 C
+ATOM 9 O ALA A 2 6.000 -3.558 3.005 1.00 35.65 O
+ATOM 10 CB ALA A 2 6.977 -5.471 5.509 1.00 39.07 C
+ATOM 11 N TYR A 3 7.381 -2.517 4.408 1.00 35.77 N
+ATOM 12 CA TYR A 3 7.706 -1.626 3.320 1.00 34.41 C
+ATOM 13 C TYR A 3 9.186 -1.384 3.280 1.00 33.59 C
+ATOM 14 O TYR A 3 9.923 -1.779 4.188 1.00 31.95 O
+ATOM 15 CB TYR A 3 6.953 -0.249 3.319 1.00 39.83 C
+ATOM 16 CG TYR A 3 5.433 -0.309 3.472 1.00 45.38 C
+ATOM 17 CD1 TYR A 3 4.627 -0.464 2.343 1.00 44.25 C
+ATOM 18 CD2 TYR A 3 4.849 -0.181 4.741 1.00 42.82 C
+ATOM 19 CE1 TYR A 3 3.235 -0.498 2.478 1.00 44.87 C
+ATOM 20 CE2 TYR A 3 3.455 -0.215 4.877 1.00 31.11 C
+ATOM 21 CZ TYR A 3 2.650 -0.374 3.744 1.00 36.82 C
+ATOM 22 OH TYR A 3 1.297 -0.407 3.867 1.00 45.94 O
+ATOM 23 N LYS A 4 9.588 -0.749 2.216 1.00 25.97 N
+ATOM 24 CA LYS A 4 10.996 -0.492 1.999 1.00 26.02 C
+ATOM 25 C LYS A 4 11.389 0.887 2.512 1.00 27.15 C
+ATOM 26 O LYS A 4 10.856 1.920 2.077 1.00 29.78 O
+ATOM 27 CB LYS A 4 11.330 -0.599 0.521 1.00 28.74 C
+ATOM 28 CG LYS A 4 12.767 -0.182 0.231 1.00 41.18 C
+ATOM 29 CD LYS A 4 13.579 -1.258 -0.483 1.00 65.99 C
+ATOM 30 CE LYS A 4 13.898 -2.462 0.403 1.00 71.21 C
+ATOM 31 NZ LYS A 4 15.116 -3.169 -0.011 1.00100.00 N
+ATOM 32 N VAL A 5 12.331 0.863 3.439 1.00 25.81 N
+ATOM 33 CA VAL A 5 12.856 2.091 4.022 1.00 21.97 C
+ATOM 34 C VAL A 5 14.205 2.397 3.480 1.00 24.32 C
+ATOM 35 O VAL A 5 15.049 1.515 3.638 1.00 28.20 O
+ATOM 36 CB VAL A 5 12.952 2.019 5.546 1.00 26.13 C
+ATOM 37 CG1 VAL A 5 13.589 3.279 6.154 1.00 24.03 C
+ATOM 38 CG2 VAL A 5 11.587 1.886 6.220 1.00 28.00 C
+ATOM 39 N THR A 6 14.446 3.585 2.881 1.00 23.42 N
+ATOM 40 CA THR A 6 15.819 3.958 2.510 1.00 22.77 C
+ATOM 41 C THR A 6 16.295 5.055 3.506 1.00 27.61 C
+ATOM 42 O THR A 6 15.661 6.102 3.654 1.00 28.00 O
+ATOM 43 CB THR A 6 15.821 4.529 1.094 1.00 26.23 C
+ATOM 44 OG1 THR A 6 15.370 3.515 0.217 1.00 27.15 O
+ATOM 45 CG2 THR A 6 17.230 4.964 0.813 1.00 27.17 C
+ATOM 46 N LEU A 7 17.379 4.897 4.238 1.00 20.82 N
+ATOM 47 CA LEU A 7 17.815 5.979 5.096 1.00 18.17 C
+ATOM 48 C LEU A 7 19.102 6.537 4.478 1.00 26.80 C
+ATOM 49 O LEU A 7 20.054 5.815 4.166 1.00 31.28 O
+ATOM 50 CB LEU A 7 18.204 5.474 6.533 1.00 24.27 C
+ATOM 51 CG LEU A 7 17.064 4.808 7.373 1.00 25.99 C
+ATOM 52 CD1 LEU A 7 17.597 4.132 8.670 1.00 28.24 C
+ATOM 53 CD2 LEU A 7 15.847 5.760 7.582 1.00 23.18 C
+ATOM 54 N VAL A 8 19.178 7.825 4.390 1.00 24.64 N
+ATOM 55 CA VAL A 8 20.351 8.582 3.937 1.00 24.53 C
+ATOM 56 C VAL A 8 21.067 9.037 5.189 1.00 25.60 C
+ATOM 57 O VAL A 8 20.609 10.034 5.788 1.00 24.85 O
+ATOM 58 CB VAL A 8 19.949 9.817 3.074 1.00 26.13 C
+ATOM 59 CG1 VAL A 8 21.154 10.667 2.669 1.00 26.51 C
+ATOM 60 CG2 VAL A 8 19.153 9.301 1.862 1.00 23.87 C
+ATOM 61 N THR A 9 22.132 8.282 5.580 1.00 23.15 N
+ATOM 62 CA THR A 9 22.863 8.664 6.790 1.00 23.40 C
+ATOM 63 C THR A 9 24.173 9.314 6.438 1.00 33.13 C
+ATOM 64 O THR A 9 24.654 9.241 5.303 1.00 31.04 O
+ATOM 65 CB THR A 9 23.218 7.469 7.641 1.00 29.07 C
+ATOM 66 OG1 THR A 9 24.437 6.916 7.123 1.00 34.25 O
+ATOM 67 CG2 THR A 9 22.097 6.424 7.576 1.00 23.85 C
+ATOM 68 N PRO A 10 24.773 9.907 7.443 1.00 32.74 N
+ATOM 69 CA PRO A 10 26.012 10.626 7.192 1.00 40.21 C
+ATOM 70 C PRO A 10 27.145 9.843 6.552 1.00 39.02 C
+ATOM 71 O PRO A 10 27.994 10.367 5.811 1.00 40.41 O
+ATOM 72 CB PRO A 10 26.365 11.354 8.512 1.00 40.85 C
+ATOM 73 CG PRO A 10 25.100 11.360 9.383 1.00 38.81 C
+ATOM 74 CD PRO A 10 24.169 10.310 8.772 1.00 29.25 C
+ATOM 75 N THR A 11 27.149 8.583 6.860 1.00 29.69 N
+ATOM 76 CA THR A 11 28.191 7.741 6.370 1.00 31.68 C
+ATOM 77 C THR A 11 27.680 6.836 5.253 1.00 40.26 C
+ATOM 78 O THR A 11 28.315 5.815 4.937 1.00 32.78 O
+ATOM 79 CB THR A 11 28.745 6.892 7.546 1.00 35.16 C
+ATOM 80 OG1 THR A 11 27.737 6.011 8.077 1.00 41.86 O
+ATOM 81 CG2 THR A 11 29.280 7.785 8.637 1.00 34.63 C
+ATOM 82 N GLY A 12 26.479 7.095 4.715 1.00 29.29 N
+ATOM 83 CA GLY A 12 26.019 6.151 3.680 1.00 27.67 C
+ATOM 84 C GLY A 12 24.548 5.765 3.657 1.00 31.61 C
+ATOM 85 O GLY A 12 23.861 5.746 4.657 1.00 27.16 O
+ATOM 86 N ASN A 13 24.028 5.411 2.492 1.00 27.49 N
+ATOM 87 CA ASN A 13 22.641 4.967 2.352 1.00 28.15 C
+ATOM 88 C ASN A 13 22.472 3.508 2.820 1.00 34.35 C
+ATOM 89 O ASN A 13 23.261 2.592 2.523 1.00 34.29 O
+ATOM 90 CB ASN A 13 22.229 5.041 0.859 1.00 22.27 C
+ATOM 91 CG ASN A 13 22.215 6.448 0.279 1.00 28.56 C
+ATOM 92 OD1 ASN A 13 22.151 7.484 0.966 1.00 29.38 O
+ATOM 93 ND2 ASN A 13 22.260 6.532 -1.054 1.00 29.02 N
+ATOM 94 N VAL A 14 21.376 3.154 3.448 1.00 24.93 N
+ATOM 95 CA VAL A 14 21.199 1.768 3.845 1.00 24.17 C
+ATOM 96 C VAL A 14 19.689 1.494 3.624 1.00 35.26 C
+ATOM 97 O VAL A 14 18.847 2.366 3.880 1.00 34.14 O
+ATOM 98 CB VAL A 14 21.457 1.553 5.350 1.00 35.72 C
+ATOM 99 CG1 VAL A 14 22.781 2.158 5.819 1.00 45.19 C
+ATOM 100 CG2 VAL A 14 20.379 2.191 6.228 1.00 37.45 C
+ATOM 101 N GLU A 15 19.318 0.319 3.133 1.00 25.56 N
+ATOM 102 CA GLU A 15 17.873 -0.022 2.949 1.00 24.81 C
+ATOM 103 C GLU A 15 17.513 -1.257 3.780 1.00 28.51 C
+ATOM 104 O GLU A 15 18.367 -2.054 4.152 1.00 39.92 O
+ATOM 105 CB GLU A 15 17.528 -0.396 1.499 1.00 26.55 C
+ATOM 106 CG GLU A 15 18.058 0.554 0.428 1.00 76.87 C
+ATOM 107 CD GLU A 15 17.768 0.033 -0.987 1.00100.00 C
+ATOM 108 OE1 GLU A 15 17.197 -1.116 -1.149 1.00 68.35 O
+ATOM 109 OE2 GLU A 15 18.097 0.737 -2.014 1.00100.00 O
+ATOM 110 N PHE A 16 16.247 -1.431 4.065 1.00 26.52 N
+ATOM 111 CA PHE A 16 15.777 -2.608 4.823 1.00 28.30 C
+ATOM 112 C PHE A 16 14.244 -2.584 4.803 1.00 33.00 C
+ATOM 113 O PHE A 16 13.635 -1.520 4.649 1.00 30.39 O
+ATOM 114 CB PHE A 16 16.306 -2.569 6.266 1.00 32.53 C
+ATOM 115 CG PHE A 16 15.886 -1.332 7.078 1.00 25.02 C
+ATOM 116 CD1 PHE A 16 14.640 -1.297 7.723 1.00 32.70 C
+ATOM 117 CD2 PHE A 16 16.753 -0.235 7.192 1.00 28.27 C
+ATOM 118 CE1 PHE A 16 14.269 -0.176 8.481 1.00 33.73 C
+ATOM 119 CE2 PHE A 16 16.383 0.883 7.952 1.00 30.83 C
+ATOM 120 CZ PHE A 16 15.142 0.913 8.597 1.00 28.38 C
+ATOM 121 N GLN A 17 13.645 -3.759 4.941 1.00 35.55 N
+ATOM 122 CA GLN A 17 12.164 -3.892 4.941 1.00 33.09 C
+ATOM 123 C GLN A 17 11.622 -3.664 6.368 1.00 36.52 C
+ATOM 124 O GLN A 17 12.161 -4.187 7.348 1.00 34.16 O
+ATOM 125 CB GLN A 17 11.745 -5.297 4.473 1.00 40.84 C
+ATOM 126 CG GLN A 17 12.118 -5.610 3.015 1.00 75.19 C
+ATOM 127 CD GLN A 17 11.176 -5.056 1.937 1.00100.00 C
+ATOM 128 OE1 GLN A 17 10.033 -5.500 1.819 1.00 91.53 O
+ATOM 129 NE2 GLN A 17 11.600 -4.099 1.131 1.00 56.40 N
+ATOM 130 N CYS A 18 10.541 -2.882 6.483 1.00 32.45 N
+ATOM 131 CA CYS A 18 9.949 -2.554 7.813 1.00 34.72 C
+ATOM 132 C CYS A 18 8.464 -2.778 7.839 1.00 34.29 C
+ATOM 133 O CYS A 18 7.700 -2.208 7.075 1.00 31.05 O
+ATOM 134 CB CYS A 18 10.249 -1.090 8.161 1.00 29.02 C
+ATOM 135 SG CYS A 18 9.658 -0.587 9.853 1.00 28.94 S
+ATOM 136 N PRO A 19 8.085 -3.629 8.787 1.00 33.32 N
+ATOM 137 CA PRO A 19 6.690 -3.963 9.026 1.00 32.10 C
+ATOM 138 C PRO A 19 6.006 -2.702 9.499 1.00 40.78 C
+ATOM 139 O PRO A 19 6.592 -1.893 10.222 1.00 36.47 O
+ATOM 140 CB PRO A 19 6.661 -5.023 10.134 1.00 34.58 C
+ATOM 141 CG PRO A 19 8.108 -5.439 10.360 1.00 38.47 C
+ATOM 142 CD PRO A 19 9.005 -4.461 9.587 1.00 36.38 C
+ATOM 143 N ASP A 20 4.761 -2.545 9.044 1.00 34.47 N
+ATOM 144 CA ASP A 20 3.939 -1.390 9.316 1.00 33.10 C
+ATOM 145 C ASP A 20 3.594 -1.249 10.782 1.00 37.33 C
+ATOM 146 O ASP A 20 3.007 -0.234 11.167 1.00 33.51 O
+ATOM 147 CB ASP A 20 2.776 -1.182 8.329 1.00 44.18 C
+ATOM 148 CG ASP A 20 1.663 -2.172 8.473 1.00 58.88 C
+ATOM 149 OD1 ASP A 20 1.737 -3.155 9.206 1.00 56.81 O
+ATOM 150 OD2 ASP A 20 0.598 -1.806 7.784 1.00 79.64 O
+ATOM 151 N ASP A 21 3.977 -2.293 11.543 1.00 35.64 N
+ATOM 152 CA ASP A 21 3.728 -2.237 12.962 1.00 40.82 C
+ATOM 153 C ASP A 21 4.983 -2.105 13.764 1.00 45.13 C
+ATOM 154 O ASP A 21 4.965 -2.495 14.923 1.00 45.86 O
+ATOM 155 CB ASP A 21 2.706 -3.233 13.568 1.00 39.20 C
+ATOM 156 CG ASP A 21 3.075 -4.710 13.573 1.00 64.17 C
+ATOM 157 OD1 ASP A 21 4.036 -5.157 12.965 1.00 61.46 O
+ATOM 158 OD2 ASP A 21 2.230 -5.476 14.256 1.00 79.00 O
+ATOM 159 N VAL A 22 6.067 -1.601 13.191 1.00 30.02 N
+ATOM 160 CA VAL A 22 7.303 -1.467 13.989 1.00 23.17 C
+ATOM 161 C VAL A 22 7.875 -0.083 13.703 1.00 37.42 C
+ATOM 162 O VAL A 22 7.841 0.425 12.545 1.00 29.14 O
+ATOM 163 CB VAL A 22 8.279 -2.554 13.524 1.00 35.95 C
+ATOM 164 CG1 VAL A 22 9.671 -2.333 14.072 1.00 33.42 C
+ATOM 165 CG2 VAL A 22 7.790 -3.977 13.845 1.00 40.60 C
+ATOM 166 N TYR A 23 8.319 0.603 14.747 1.00 31.07 N
+ATOM 167 CA TYR A 23 8.868 1.922 14.526 1.00 23.20 C
+ATOM 168 C TYR A 23 10.146 1.813 13.697 1.00 20.53 C
+ATOM 169 O TYR A 23 10.967 0.886 13.815 1.00 22.64 O
+ATOM 170 CB TYR A 23 9.207 2.601 15.864 1.00 24.89 C
+ATOM 171 CG TYR A 23 8.048 2.917 16.813 1.00 29.11 C
+ATOM 172 CD1 TYR A 23 6.967 3.710 16.422 1.00 25.37 C
+ATOM 173 CD2 TYR A 23 8.087 2.419 18.126 1.00 29.47 C
+ATOM 174 CE1 TYR A 23 5.959 3.981 17.342 1.00 33.05 C
+ATOM 175 CE2 TYR A 23 7.167 2.794 19.097 1.00 27.42 C
+ATOM 176 CZ TYR A 23 6.100 3.579 18.677 1.00 29.98 C
+ATOM 177 OH TYR A 23 5.135 3.895 19.566 1.00 32.49 O
+ATOM 178 N ILE A 24 10.358 2.857 12.891 1.00 26.63 N
+ATOM 179 CA ILE A 24 11.544 3.002 12.045 1.00 23.62 C
+ATOM 180 C ILE A 24 12.848 2.723 12.839 1.00 27.47 C
+ATOM 181 O ILE A 24 13.721 1.942 12.446 1.00 25.11 O
+ATOM 182 CB ILE A 24 11.530 4.355 11.265 1.00 27.34 C
+ATOM 183 CG1 ILE A 24 10.308 4.326 10.338 1.00 27.39 C
+ATOM 184 CG2 ILE A 24 12.839 4.618 10.484 1.00 25.71 C
+ATOM 185 CD1 ILE A 24 10.409 5.326 9.248 1.00 35.33 C
+ATOM 186 N LEU A 25 13.016 3.398 13.982 1.00 21.68 N
+ATOM 187 CA LEU A 25 14.226 3.232 14.751 1.00 23.19 C
+ATOM 188 C LEU A 25 14.494 1.805 15.152 1.00 19.67 C
+ATOM 189 O LEU A 25 15.622 1.287 15.036 1.00 21.97 O
+ATOM 190 CB LEU A 25 14.214 4.251 15.971 1.00 25.03 C
+ATOM 191 CG LEU A 25 15.399 4.134 16.985 1.00 33.85 C
+ATOM 192 CD1 LEU A 25 16.767 4.626 16.432 1.00 28.22 C
+ATOM 193 CD2 LEU A 25 15.003 4.794 18.321 1.00 23.35 C
+ATOM 194 N ASP A 26 13.445 1.170 15.740 1.00 21.80 N
+ATOM 195 CA ASP A 26 13.567 -0.238 16.197 1.00 24.22 C
+ATOM 196 C ASP A 26 13.968 -1.184 15.076 1.00 28.12 C
+ATOM 197 O ASP A 26 14.887 -2.035 15.191 1.00 26.29 O
+ATOM 198 CB ASP A 26 12.229 -0.815 16.715 1.00 26.64 C
+ATOM 199 CG ASP A 26 11.713 -0.170 18.009 1.00 37.98 C
+ATOM 200 OD1 ASP A 26 12.168 0.845 18.458 1.00 46.55 O
+ATOM 201 OD2 ASP A 26 10.581 -0.638 18.464 1.00 44.33 O
+ATOM 202 N ALA A 27 13.266 -0.995 13.938 1.00 28.45 N
+ATOM 203 CA ALA A 27 13.559 -1.804 12.709 1.00 30.31 C
+ATOM 204 C ALA A 27 15.013 -1.637 12.266 1.00 24.55 C
+ATOM 205 O ALA A 27 15.704 -2.620 11.990 1.00 26.78 O
+ATOM 206 CB ALA A 27 12.584 -1.510 11.550 1.00 27.80 C
+ATOM 207 N ALA A 28 15.467 -0.370 12.227 1.00 21.71 N
+ATOM 208 CA ALA A 28 16.844 -0.113 11.872 1.00 22.96 C
+ATOM 209 C ALA A 28 17.837 -0.801 12.830 1.00 31.14 C
+ATOM 210 O ALA A 28 18.866 -1.394 12.440 1.00 29.37 O
+ATOM 211 CB ALA A 28 17.190 1.365 11.769 1.00 30.64 C
+ATOM 212 N GLU A 29 17.519 -0.733 14.138 1.00 32.57 N
+ATOM 213 CA GLU A 29 18.383 -1.339 15.157 1.00 33.34 C
+ATOM 214 C GLU A 29 18.598 -2.824 14.926 1.00 23.91 C
+ATOM 215 O GLU A 29 19.748 -3.285 14.959 1.00 29.83 O
+ATOM 216 CB GLU A 29 17.921 -0.963 16.602 1.00 25.60 C
+ATOM 217 CG GLU A 29 18.305 0.502 16.913 1.00 24.44 C
+ATOM 218 CD GLU A 29 17.457 1.018 18.046 1.00 25.19 C
+ATOM 219 OE1 GLU A 29 16.460 0.426 18.438 1.00 24.78 O
+ATOM 220 OE2 GLU A 29 17.923 2.098 18.586 1.00 23.81 O
+ATOM 221 N GLU A 30 17.448 -3.455 14.709 1.00 27.47 N
+ATOM 222 CA GLU A 30 17.286 -4.882 14.380 1.00 37.83 C
+ATOM 223 C GLU A 30 18.140 -5.359 13.188 1.00 40.11 C
+ATOM 224 O GLU A 30 18.573 -6.495 13.120 1.00 39.63 O
+ATOM 225 CB GLU A 30 15.794 -5.252 14.170 1.00 40.07 C
+ATOM 226 CG GLU A 30 14.957 -5.155 15.458 1.00 42.44 C
+ATOM 227 CD GLU A 30 13.539 -5.612 15.275 1.00 56.36 C
+ATOM 228 OE1 GLU A 30 13.164 -6.260 14.314 1.00 50.54 O
+ATOM 229 OE2 GLU A 30 12.725 -5.114 16.174 1.00 36.99 O
+ATOM 230 N GLU A 31 18.344 -4.473 12.222 1.00 38.32 N
+ATOM 231 CA GLU A 31 19.177 -4.703 11.071 1.00 35.60 C
+ATOM 232 C GLU A 31 20.646 -4.398 11.378 1.00 52.16 C
+ATOM 233 O GLU A 31 21.518 -4.562 10.510 1.00 49.05 O
+ATOM 234 CB GLU A 31 18.620 -3.894 9.866 1.00 32.36 C
+ATOM 235 CG GLU A 31 17.343 -4.552 9.270 1.00 42.97 C
+ATOM 236 CD GLU A 31 17.511 -6.010 8.860 1.00 67.41 C
+ATOM 237 OE1 GLU A 31 18.482 -6.441 8.262 1.00 80.04 O
+ATOM 238 OE2 GLU A 31 16.571 -6.805 9.318 1.00 80.93 O
+ATOM 239 N GLY A 32 20.934 -3.911 12.608 1.00 36.45 N
+ATOM 240 CA GLY A 32 22.297 -3.587 13.006 1.00 31.78 C
+ATOM 241 C GLY A 32 22.778 -2.203 12.703 1.00 31.69 C
+ATOM 242 O GLY A 32 23.972 -1.976 12.642 1.00 34.57 O
+ATOM 243 N ILE A 33 21.850 -1.251 12.501 1.00 35.35 N
+ATOM 244 CA ILE A 33 22.177 0.144 12.177 1.00 28.42 C
+ATOM 245 C ILE A 33 22.256 1.009 13.444 1.00 33.98 C
+ATOM 246 O ILE A 33 21.378 0.942 14.287 1.00 32.45 O
+ATOM 247 CB ILE A 33 21.135 0.765 11.251 1.00 31.00 C
+ATOM 248 CG1 ILE A 33 20.902 -0.025 9.950 1.00 47.25 C
+ATOM 249 CG2 ILE A 33 21.426 2.216 10.846 1.00 27.16 C
+ATOM 250 CD1 ILE A 33 19.920 0.766 9.061 1.00 51.98 C
+ATOM 251 N ASP A 34 23.258 1.860 13.579 1.00 31.29 N
+ATOM 252 CA ASP A 34 23.303 2.712 14.757 1.00 34.35 C
+ATOM 253 C ASP A 34 22.744 4.100 14.464 1.00 43.06 C
+ATOM 254 O ASP A 34 23.349 4.874 13.724 1.00 33.14 O
+ATOM 255 CB ASP A 34 24.761 2.854 15.196 1.00 38.16 C
+ATOM 256 CG ASP A 34 24.920 3.628 16.465 1.00 60.77 C
+ATOM 257 OD1 ASP A 34 24.013 4.180 17.048 1.00 67.71 O
+ATOM 258 OD2 ASP A 34 26.160 3.670 16.870 1.00100.00 O
+ATOM 259 N LEU A 35 21.606 4.432 15.063 1.00 25.84 N
+ATOM 260 CA LEU A 35 20.982 5.725 14.886 1.00 25.49 C
+ATOM 261 C LEU A 35 20.972 6.503 16.230 1.00 30.02 C
+ATOM 262 O LEU A 35 20.894 5.970 17.324 1.00 30.20 O
+ATOM 263 CB LEU A 35 19.524 5.626 14.330 1.00 29.86 C
+ATOM 264 CG LEU A 35 19.326 4.995 12.913 1.00 34.99 C
+ATOM 265 CD1 LEU A 35 17.826 5.101 12.508 1.00 25.92 C
+ATOM 266 CD2 LEU A 35 20.204 5.766 11.885 1.00 28.46 C
+ATOM 267 N PRO A 36 20.991 7.774 16.189 1.00 24.98 N
+ATOM 268 CA PRO A 36 20.915 8.450 17.496 1.00 27.92 C
+ATOM 269 C PRO A 36 19.519 8.369 18.150 1.00 34.05 C
+ATOM 270 O PRO A 36 18.406 8.438 17.518 1.00 24.43 O
+ATOM 271 CB PRO A 36 21.187 9.939 17.172 1.00 25.14 C
+ATOM 272 CG PRO A 36 21.223 10.101 15.644 1.00 33.38 C
+ATOM 273 CD PRO A 36 21.123 8.723 15.027 1.00 27.27 C
+ATOM 274 N TYR A 37 19.578 8.381 19.481 1.00 24.54 N
+ATOM 275 CA TYR A 37 18.347 8.494 20.237 1.00 24.90 C
+ATOM 276 C TYR A 37 18.650 8.899 21.687 1.00 44.09 C
+ATOM 277 O TYR A 37 19.790 8.838 22.140 1.00 28.24 O
+ATOM 278 CB TYR A 37 17.491 7.256 20.362 1.00 18.81 C
+ATOM 279 CG TYR A 37 18.233 6.159 21.122 1.00 24.63 C
+ATOM 280 CD1 TYR A 37 19.137 5.311 20.464 1.00 26.04 C
+ATOM 281 CD2 TYR A 37 18.018 5.944 22.486 1.00 29.97 C
+ATOM 282 CE1 TYR A 37 19.817 4.294 21.132 1.00 30.23 C
+ATOM 283 CE2 TYR A 37 18.673 4.912 23.167 1.00 24.88 C
+ATOM 284 CZ TYR A 37 19.581 4.091 22.501 1.00 30.95 C
+ATOM 285 OH TYR A 37 20.213 3.062 23.175 1.00 38.22 O
+ATOM 286 N SER A 38 17.595 9.277 22.418 1.00 29.18 N
+ATOM 287 CA SER A 38 17.725 9.558 23.845 1.00 32.26 C
+ATOM 288 C SER A 38 16.490 9.055 24.659 1.00 25.30 C
+ATOM 289 O SER A 38 16.606 7.975 25.282 1.00 25.32 O
+ATOM 290 CB SER A 38 18.302 10.927 24.200 1.00 22.00 C
+ATOM 291 OG SER A 38 17.293 11.869 24.016 1.00 33.52 O
+ATOM 292 N CYS A 39 15.380 9.816 24.591 1.00 23.71 N
+ATOM 293 CA CYS A 39 14.183 9.490 25.362 1.00 26.55 C
+ATOM 294 C CYS A 39 13.438 8.285 24.842 1.00 34.48 C
+ATOM 295 O CYS A 39 12.786 7.587 25.618 1.00 26.18 O
+ATOM 296 CB CYS A 39 13.199 10.697 25.491 1.00 29.83 C
+ATOM 297 SG CYS A 39 12.242 11.025 23.939 1.00 29.79 S
+ATOM 298 N ARG A 40 13.487 8.054 23.495 1.00 24.58 N
+ATOM 299 CA ARG A 40 12.723 6.913 22.913 1.00 28.18 C
+ATOM 300 C ARG A 40 11.205 7.064 23.170 1.00 30.09 C
+ATOM 301 O ARG A 40 10.487 6.085 23.025 1.00 31.35 O
+ATOM 302 CB ARG A 40 13.215 5.463 23.156 1.00 26.06 C
+ATOM 303 CG ARG A 40 14.725 5.291 22.954 1.00 26.48 C
+ATOM 304 CD ARG A 40 15.197 3.855 23.177 1.00 29.25 C
+ATOM 305 NE ARG A 40 14.665 2.882 22.173 1.00 29.50 N
+ATOM 306 CZ ARG A 40 15.384 2.358 21.164 1.00 24.32 C
+ATOM 307 NH1 ARG A 40 16.675 2.663 20.962 1.00 22.08 N
+ATOM 308 NH2 ARG A 40 14.730 1.522 20.369 1.00 24.44 N
+ATOM 309 N ALA A 41 10.703 8.251 23.551 1.00 30.98 N
+ATOM 310 CA ALA A 41 9.258 8.340 23.833 1.00 35.10 C
+ATOM 311 C ALA A 41 8.586 9.429 23.005 1.00 32.60 C
+ATOM 312 O ALA A 41 7.617 9.978 23.480 1.00 33.61 O
+ATOM 313 CB ALA A 41 9.061 8.685 25.305 1.00 32.00 C
+ATOM 314 N GLY A 42 9.184 9.924 21.887 1.00 37.71 N
+ATOM 315 CA GLY A 42 8.569 11.038 21.100 1.00 32.94 C
+ATOM 316 C GLY A 42 8.463 12.452 21.726 1.00 33.79 C
+ATOM 317 O GLY A 42 7.614 13.321 21.347 1.00 27.19 O
+ATOM 318 N SER A 43 9.383 12.734 22.670 1.00 29.21 N
+ATOM 319 CA SER A 43 9.217 14.009 23.222 1.00 27.72 C
+ATOM 320 C SER A 43 10.468 14.838 23.104 1.00 36.35 C
+ATOM 321 O SER A 43 10.575 15.886 23.772 1.00 37.69 O
+ATOM 322 CB SER A 43 8.702 13.848 24.657 1.00 41.18 C
+ATOM 323 OG SER A 43 9.762 13.391 25.438 1.00 37.35 O
+ATOM 324 N CYS A 44 11.424 14.383 22.281 1.00 24.01 N
+ATOM 325 CA CYS A 44 12.645 15.163 22.186 1.00 26.72 C
+ATOM 326 C CYS A 44 13.177 15.352 20.744 1.00 34.67 C
+ATOM 327 O CYS A 44 12.489 14.868 19.850 1.00 30.25 O
+ATOM 328 CB CYS A 44 13.745 14.604 23.122 1.00 22.69 C
+ATOM 329 SG CYS A 44 14.770 13.299 22.485 1.00 24.81 S
+ATOM 330 N SER A 45 14.308 16.078 20.499 1.00 24.73 N
+ATOM 331 CA SER A 45 14.777 16.268 19.112 1.00 26.39 C
+ATOM 332 C SER A 45 15.868 15.266 18.722 1.00 30.37 C
+ATOM 333 O SER A 45 16.412 15.218 17.615 1.00 28.25 O
+ATOM 334 CB SER A 45 15.275 17.674 18.949 1.00 27.38 C
+ATOM 335 OG SER A 45 16.431 17.813 19.806 1.00 29.38 O
+ATOM 336 N SER A 46 16.301 14.457 19.674 1.00 21.91 N
+ATOM 337 CA SER A 46 17.426 13.616 19.381 1.00 21.12 C
+ATOM 338 C SER A 46 17.353 12.724 18.144 1.00 25.42 C
+ATOM 339 O SER A 46 18.410 12.471 17.586 1.00 26.31 O
+ATOM 340 CB SER A 46 17.834 12.702 20.561 1.00 28.46 C
+ATOM 341 OG SER A 46 18.253 13.537 21.616 1.00 36.10 O
+ATOM 342 N CYS A 47 16.247 12.026 17.904 1.00 21.93 N
+ATOM 343 CA CYS A 47 16.202 11.056 16.827 1.00 21.80 C
+ATOM 344 C CYS A 47 15.649 11.698 15.536 1.00 21.02 C
+ATOM 345 O CYS A 47 15.149 10.997 14.648 1.00 23.37 O
+ATOM 346 CB CYS A 47 15.227 9.940 17.245 1.00 20.46 C
+ATOM 347 SG CYS A 47 13.560 10.572 17.479 1.00 24.27 S
+ATOM 348 N ALA A 48 15.664 12.998 15.481 1.00 23.57 N
+ATOM 349 CA ALA A 48 15.062 13.721 14.300 1.00 27.12 C
+ATOM 350 C ALA A 48 15.728 13.356 12.956 1.00 23.33 C
+ATOM 351 O ALA A 48 16.985 13.288 12.810 1.00 22.29 O
+ATOM 352 CB ALA A 48 15.001 15.246 14.459 1.00 23.21 C
+ATOM 353 N GLY A 49 14.841 13.313 11.994 1.00 26.74 N
+ATOM 354 CA GLY A 49 15.186 13.132 10.580 1.00 29.02 C
+ATOM 355 C GLY A 49 14.265 14.081 9.719 1.00 28.23 C
+ATOM 356 O GLY A 49 13.303 14.752 10.210 1.00 20.19 O
+ATOM 357 N LYS A 50 14.518 14.061 8.367 1.00 22.94 N
+ATOM 358 CA LYS A 50 13.710 14.863 7.373 1.00 21.93 C
+ATOM 359 C LYS A 50 13.181 13.817 6.316 1.00 27.46 C
+ATOM 360 O LYS A 50 13.986 13.010 5.743 1.00 22.40 O
+ATOM 361 CB LYS A 50 14.564 15.966 6.685 1.00 22.08 C
+ATOM 362 CG LYS A 50 14.605 17.254 7.500 1.00 70.03 C
+ATOM 363 CD LYS A 50 13.535 18.294 7.153 1.00 70.65 C
+ATOM 364 CE LYS A 50 14.198 19.537 6.556 1.00 95.81 C
+ATOM 365 NZ LYS A 50 13.315 20.498 5.873 1.00100.00 N
+ATOM 366 N LEU A 51 11.843 13.756 6.190 1.00 23.93 N
+ATOM 367 CA LEU A 51 11.182 12.820 5.242 1.00 22.04 C
+ATOM 368 C LEU A 51 11.343 13.464 3.811 1.00 26.89 C
+ATOM 369 O LEU A 51 11.019 14.617 3.489 1.00 26.02 O
+ATOM 370 CB LEU A 51 9.711 12.786 5.619 1.00 23.42 C
+ATOM 371 CG LEU A 51 8.853 12.151 4.557 1.00 26.07 C
+ATOM 372 CD1 LEU A 51 9.040 10.663 4.609 1.00 32.32 C
+ATOM 373 CD2 LEU A 51 7.389 12.360 4.843 1.00 35.33 C
+ATOM 374 N LYS A 52 11.980 12.719 2.963 1.00 24.44 N
+ATOM 375 CA LYS A 52 12.215 13.149 1.602 1.00 23.16 C
+ATOM 376 C LYS A 52 11.098 12.677 0.642 1.00 30.50 C
+ATOM 377 O LYS A 52 10.510 13.473 -0.152 1.00 32.15 O
+ATOM 378 CB LYS A 52 13.547 12.573 1.200 1.00 24.68 C
+ATOM 379 CG LYS A 52 14.590 13.069 2.203 1.00 61.41 C
+ATOM 380 CD LYS A 52 14.704 14.575 2.120 1.00 88.91 C
+ATOM 381 CE LYS A 52 15.163 15.276 3.378 1.00 99.36 C
+ATOM 382 NZ LYS A 52 15.668 16.630 3.069 1.00100.00 N
+ATOM 383 N THR A 53 10.723 11.429 0.796 1.00 22.25 N
+ATOM 384 CA THR A 53 9.693 10.822 -0.062 1.00 24.34 C
+ATOM 385 C THR A 53 8.818 9.802 0.661 1.00 27.89 C
+ATOM 386 O THR A 53 9.369 8.972 1.390 1.00 28.95 O
+ATOM 387 CB THR A 53 10.434 9.920 -1.104 1.00 31.58 C
+ATOM 388 OG1 THR A 53 11.485 10.615 -1.745 1.00 36.65 O
+ATOM 389 CG2 THR A 53 9.392 9.465 -2.097 1.00 28.92 C
+ATOM 390 N GLY A 54 7.520 9.785 0.437 1.00 23.82 N
+ATOM 391 CA GLY A 54 6.697 8.779 1.103 1.00 22.96 C
+ATOM 392 C GLY A 54 5.747 9.381 2.211 1.00 21.97 C
+ATOM 393 O GLY A 54 5.664 10.588 2.423 1.00 25.52 O
+ATOM 394 N SER A 55 5.072 8.494 2.960 1.00 25.22 N
+ATOM 395 CA SER A 55 4.154 8.875 4.011 1.00 28.49 C
+ATOM 396 C SER A 55 4.486 8.103 5.302 1.00 24.34 C
+ATOM 397 O SER A 55 4.973 6.965 5.258 1.00 27.68 O
+ATOM 398 CB SER A 55 2.761 8.352 3.609 1.00 29.79 C
+ATOM 399 OG SER A 55 2.398 8.865 2.336 1.00 41.45 O
+ATOM 400 N LEU A 56 4.183 8.723 6.426 1.00 26.66 N
+ATOM 401 CA LEU A 56 4.424 8.134 7.760 1.00 25.62 C
+ATOM 402 C LEU A 56 3.240 8.370 8.687 1.00 30.33 C
+ATOM 403 O LEU A 56 2.434 9.273 8.469 1.00 29.36 O
+ATOM 404 CB LEU A 56 5.559 8.867 8.490 1.00 26.75 C
+ATOM 405 CG LEU A 56 6.906 8.861 7.782 1.00 34.83 C
+ATOM 406 CD1 LEU A 56 7.858 9.937 8.326 1.00 29.42 C
+ATOM 407 CD2 LEU A 56 7.639 7.531 7.941 1.00 28.43 C
+ATOM 408 N ASN A 57 3.150 7.556 9.719 1.00 28.09 N
+ATOM 409 CA ASN A 57 2.162 7.782 10.791 1.00 24.87 C
+ATOM 410 C ASN A 57 2.970 8.183 12.032 1.00 23.91 C
+ATOM 411 O ASN A 57 3.748 7.365 12.556 1.00 25.64 O
+ATOM 412 CB ASN A 57 1.327 6.524 11.056 1.00 26.11 C
+ATOM 413 CG ASN A 57 0.408 6.647 12.288 1.00 35.12 C
+ATOM 414 OD1 ASN A 57 0.559 7.569 13.092 1.00 40.95 O
+ATOM 415 ND2 ASN A 57 -0.544 5.753 12.492 1.00 41.01 N
+ATOM 416 N GLN A 58 2.776 9.444 12.447 1.00 27.37 N
+ATOM 417 CA GLN A 58 3.511 10.052 13.595 1.00 31.76 C
+ATOM 418 C GLN A 58 2.582 10.362 14.800 1.00 34.04 C
+ATOM 419 O GLN A 58 2.879 11.183 15.671 1.00 29.19 O
+ATOM 420 CB GLN A 58 4.233 11.333 13.150 1.00 25.80 C
+ATOM 421 CG GLN A 58 5.444 11.050 12.242 1.00 28.40 C
+ATOM 422 CD GLN A 58 6.459 12.201 12.190 1.00 47.72 C
+ATOM 423 OE1 GLN A 58 6.420 13.019 11.268 1.00 34.30 O
+ATOM 424 NE2 GLN A 58 7.377 12.316 13.133 1.00 26.13 N
+ATOM 425 N ASP A 59 1.433 9.693 14.869 1.00 36.72 N
+ATOM 426 CA ASP A 59 0.490 9.937 15.971 1.00 38.66 C
+ATOM 427 C ASP A 59 1.091 9.815 17.356 1.00 35.94 C
+ATOM 428 O ASP A 59 0.654 10.514 18.266 1.00 39.04 O
+ATOM 429 CB ASP A 59 -0.584 8.841 15.935 1.00 42.70 C
+ATOM 430 CG ASP A 59 -1.530 8.991 14.788 1.00 46.32 C
+ATOM 431 OD1 ASP A 59 -1.658 10.028 14.186 1.00 38.83 O
+ATOM 432 OD2 ASP A 59 -2.364 7.994 14.691 1.00 59.49 O
+ATOM 433 N ASP A 60 1.995 8.847 17.545 1.00 24.98 N
+ATOM 434 CA ASP A 60 2.571 8.658 18.857 1.00 24.28 C
+ATOM 435 C ASP A 60 3.580 9.740 19.204 1.00 40.65 C
+ATOM 436 O ASP A 60 4.138 9.656 20.278 1.00 43.03 O
+ATOM 437 CB ASP A 60 3.322 7.326 18.890 1.00 27.18 C
+ATOM 438 CG ASP A 60 2.315 6.216 18.808 1.00 57.16 C
+ATOM 439 OD1 ASP A 60 1.117 6.432 18.881 1.00 51.58 O
+ATOM 440 OD2 ASP A 60 2.833 5.017 18.626 1.00 41.88 O
+ATOM 441 N GLN A 61 3.968 10.668 18.334 1.00 27.55 N
+ATOM 442 CA GLN A 61 4.973 11.625 18.768 1.00 30.08 C
+ATOM 443 C GLN A 61 4.316 12.872 19.438 1.00 40.72 C
+ATOM 444 O GLN A 61 3.179 13.216 19.124 1.00 34.19 O
+ATOM 445 CB GLN A 61 5.776 12.028 17.544 1.00 33.63 C
+ATOM 446 CG GLN A 61 5.117 13.131 16.681 1.00 25.93 C
+ATOM 447 CD GLN A 61 5.331 14.519 17.217 1.00 28.73 C
+ATOM 448 OE1 GLN A 61 6.402 14.827 17.721 1.00 30.35 O
+ATOM 449 NE2 GLN A 61 4.427 15.450 16.881 1.00 35.06 N
+ATOM 450 N SER A 62 4.967 13.636 20.333 1.00 27.75 N
+ATOM 451 CA SER A 62 4.283 14.824 20.910 1.00 30.90 C
+ATOM 452 C SER A 62 5.077 16.100 20.909 1.00 36.75 C
+ATOM 453 O SER A 62 4.690 17.110 21.441 1.00 52.66 O
+ATOM 454 CB SER A 62 3.864 14.633 22.379 1.00 35.95 C
+ATOM 455 OG SER A 62 4.952 14.105 23.125 1.00 46.21 O
+ATOM 456 N PHE A 63 6.252 16.067 20.384 1.00 29.60 N
+ATOM 457 CA PHE A 63 7.102 17.228 20.417 1.00 27.99 C
+ATOM 458 C PHE A 63 6.946 18.183 19.229 1.00 31.11 C
+ATOM 459 O PHE A 63 7.002 19.359 19.419 1.00 27.26 O
+ATOM 460 CB PHE A 63 8.530 16.630 20.559 1.00 25.49 C
+ATOM 461 CG PHE A 63 9.618 17.648 20.427 1.00 30.88 C
+ATOM 462 CD1 PHE A 63 9.947 18.463 21.509 1.00 26.86 C
+ATOM 463 CD2 PHE A 63 10.321 17.816 19.230 1.00 29.02 C
+ATOM 464 CE1 PHE A 63 11.013 19.366 21.435 1.00 29.07 C
+ATOM 465 CE2 PHE A 63 11.373 18.727 19.142 1.00 29.76 C
+ATOM 466 CZ PHE A 63 11.726 19.519 20.243 1.00 33.72 C
+ATOM 467 N LEU A 64 6.865 17.724 17.971 1.00 25.68 N
+ATOM 468 CA LEU A 64 6.831 18.662 16.842 1.00 24.82 C
+ATOM 469 C LEU A 64 5.450 19.287 16.739 1.00 26.70 C
+ATOM 470 O LEU A 64 4.460 18.591 16.986 1.00 31.40 O
+ATOM 471 CB LEU A 64 7.034 17.871 15.491 1.00 22.47 C
+ATOM 472 CG LEU A 64 8.369 17.086 15.396 1.00 29.46 C
+ATOM 473 CD1 LEU A 64 8.417 16.185 14.142 1.00 30.53 C
+ATOM 474 CD2 LEU A 64 9.647 17.977 15.456 1.00 24.48 C
+ATOM 475 N ASP A 65 5.405 20.538 16.305 1.00 28.62 N
+ATOM 476 CA ASP A 65 4.152 21.243 16.006 1.00 34.60 C
+ATOM 477 C ASP A 65 3.666 20.894 14.548 1.00 41.36 C
+ATOM 478 O ASP A 65 4.444 20.342 13.747 1.00 26.86 O
+ATOM 479 CB ASP A 65 4.279 22.755 16.344 1.00 31.77 C
+ATOM 480 CG ASP A 65 5.013 23.596 15.359 1.00 47.04 C
+ATOM 481 OD1 ASP A 65 5.134 23.317 14.193 1.00 48.63 O
+ATOM 482 OD2 ASP A 65 5.539 24.667 15.877 1.00 71.08 O
+ATOM 483 N ASP A 66 2.394 21.176 14.206 1.00 31.65 N
+ATOM 484 CA ASP A 66 1.862 20.859 12.888 1.00 33.85 C
+ATOM 485 C ASP A 66 2.718 21.427 11.772 1.00 38.51 C
+ATOM 486 O ASP A 66 2.894 20.807 10.719 1.00 38.50 O
+ATOM 487 CB ASP A 66 0.336 21.139 12.705 1.00 35.51 C
+ATOM 488 CG ASP A 66 -0.498 20.102 13.425 1.00 95.83 C
+ATOM 489 OD1 ASP A 66 -0.319 18.893 13.287 1.00100.00 O
+ATOM 490 OD2 ASP A 66 -1.318 20.615 14.323 1.00 84.76 O
+ATOM 491 N ASP A 67 3.271 22.611 12.040 1.00 33.26 N
+ATOM 492 CA ASP A 67 4.128 23.303 11.083 1.00 33.10 C
+ATOM 493 C ASP A 67 5.410 22.560 10.803 1.00 45.29 C
+ATOM 494 O ASP A 67 5.837 22.433 9.647 1.00 34.92 O
+ATOM 495 CB ASP A 67 4.521 24.678 11.546 1.00 31.04 C
+ATOM 496 CG ASP A 67 3.513 25.724 11.117 1.00 90.55 C
+ATOM 497 OD1 ASP A 67 2.330 25.355 10.766 1.00 92.64 O
+ATOM 498 OD2 ASP A 67 3.854 26.959 11.106 1.00100.00 O
+ATOM 499 N GLN A 68 6.015 22.094 11.853 1.00 38.59 N
+ATOM 500 CA GLN A 68 7.260 21.369 11.718 1.00 32.76 C
+ATOM 501 C GLN A 68 7.016 20.090 10.901 1.00 26.08 C
+ATOM 502 O GLN A 68 7.814 19.732 10.023 1.00 30.32 O
+ATOM 503 CB GLN A 68 7.820 21.057 13.091 1.00 22.57 C
+ATOM 504 CG GLN A 68 8.535 22.262 13.705 1.00 26.78 C
+ATOM 505 CD GLN A 68 8.904 22.067 15.173 1.00 35.57 C
+ATOM 506 OE1 GLN A 68 8.118 21.511 15.936 1.00 29.91 O
+ATOM 507 NE2 GLN A 68 10.069 22.499 15.619 1.00 29.90 N
+ATOM 508 N ILE A 69 5.903 19.435 11.205 1.00 25.11 N
+ATOM 509 CA ILE A 69 5.499 18.196 10.509 1.00 27.87 C
+ATOM 510 C ILE A 69 5.327 18.483 9.019 1.00 34.66 C
+ATOM 511 O ILE A 69 5.811 17.729 8.162 1.00 29.47 O
+ATOM 512 CB ILE A 69 4.171 17.674 11.063 1.00 32.70 C
+ATOM 513 CG1 ILE A 69 4.302 17.089 12.470 1.00 40.33 C
+ATOM 514 CG2 ILE A 69 3.565 16.559 10.207 1.00 29.13 C
+ATOM 515 CD1 ILE A 69 5.045 15.752 12.495 1.00 32.83 C
+ATOM 516 N ASP A 70 4.637 19.573 8.776 1.00 31.86 N
+ATOM 517 CA ASP A 70 4.370 20.072 7.426 1.00 38.31 C
+ATOM 518 C ASP A 70 5.714 20.306 6.684 1.00 40.55 C
+ATOM 519 O ASP A 70 5.839 20.039 5.474 1.00 48.39 O
+ATOM 520 CB ASP A 70 3.604 21.400 7.532 1.00 52.17 C
+ATOM 521 CG ASP A 70 2.078 21.257 7.683 1.00 55.19 C
+ATOM 522 OD1 ASP A 70 1.545 20.107 7.915 1.00 80.92 O
+ATOM 523 OD2 ASP A 70 1.323 22.303 7.572 1.00 63.35 O
+ATOM 524 N GLU A 71 6.703 20.810 7.446 1.00 34.13 N
+ATOM 525 CA GLU A 71 8.074 21.120 6.933 1.00 34.15 C
+ATOM 526 C GLU A 71 8.794 19.823 6.526 1.00 30.41 C
+ATOM 527 O GLU A 71 9.763 19.846 5.748 1.00 35.23 O
+ATOM 528 CB GLU A 71 8.924 21.851 8.000 1.00 41.29 C
+ATOM 529 CG GLU A 71 8.882 23.387 7.868 1.00 64.85 C
+ATOM 530 CD GLU A 71 10.268 24.068 7.864 1.00100.00 C
+ATOM 531 OE1 GLU A 71 11.290 23.479 8.387 1.00 55.31 O
+ATOM 532 OE2 GLU A 71 10.413 25.243 7.337 1.00100.00 O
+ATOM 533 N GLY A 72 8.295 18.726 7.081 1.00 27.79 N
+ATOM 534 CA GLY A 72 8.784 17.369 6.766 1.00 32.80 C
+ATOM 535 C GLY A 72 9.646 16.761 7.895 1.00 32.09 C
+ATOM 536 O GLY A 72 10.348 15.757 7.699 1.00 25.25 O
+ATOM 537 N TRP A 73 9.595 17.356 9.076 1.00 22.23 N
+ATOM 538 CA TRP A 73 10.383 16.849 10.220 1.00 21.49 C
+ATOM 539 C TRP A 73 9.765 15.543 10.734 1.00 26.19 C
+ATOM 540 O TRP A 73 8.548 15.414 10.743 1.00 26.06 O
+ATOM 541 CB TRP A 73 10.454 17.886 11.341 1.00 23.52 C
+ATOM 542 CG TRP A 73 11.396 19.048 11.007 1.00 26.22 C
+ATOM 543 CD1 TRP A 73 11.039 20.269 10.605 1.00 28.20 C
+ATOM 544 CD2 TRP A 73 12.823 19.008 11.067 1.00 24.95 C
+ATOM 545 NE1 TRP A 73 12.238 21.017 10.401 1.00 28.21 N
+ATOM 546 CE2 TRP A 73 13.272 20.262 10.674 1.00 34.89 C
+ATOM 547 CE3 TRP A 73 13.768 18.030 11.414 1.00 24.84 C
+ATOM 548 CZ2 TRP A 73 14.626 20.610 10.598 1.00 32.01 C
+ATOM 549 CZ3 TRP A 73 15.133 18.390 11.338 1.00 28.18 C
+ATOM 550 CH2 TRP A 73 15.540 19.620 10.948 1.00 32.61 C
+ATOM 551 N VAL A 74 10.593 14.559 11.200 1.00 23.35 N
+ATOM 552 CA VAL A 74 10.113 13.267 11.705 1.00 26.91 C
+ATOM 553 C VAL A 74 10.908 12.880 12.956 1.00 21.84 C
+ATOM 554 O VAL A 74 12.136 13.080 12.973 1.00 22.56 O
+ATOM 555 CB VAL A 74 10.512 12.092 10.734 1.00 34.43 C
+ATOM 556 CG1 VAL A 74 9.845 10.767 11.131 1.00 31.94 C
+ATOM 557 CG2 VAL A 74 10.272 12.404 9.276 1.00 34.41 C
+ATOM 558 N LEU A 75 10.212 12.238 13.882 1.00 23.50 N
+ATOM 559 CA LEU A 75 10.892 11.635 15.066 1.00 25.89 C
+ATOM 560 C LEU A 75 10.923 10.134 14.847 1.00 21.88 C
+ATOM 561 O LEU A 75 9.878 9.418 14.894 1.00 24.28 O
+ATOM 562 CB LEU A 75 10.252 12.047 16.425 1.00 24.52 C
+ATOM 563 CG LEU A 75 10.262 13.564 16.716 1.00 29.19 C
+ATOM 564 CD1 LEU A 75 9.589 13.895 18.095 1.00 27.15 C
+ATOM 565 CD2 LEU A 75 11.679 14.128 16.642 1.00 24.99 C
+ATOM 566 N THR A 76 12.124 9.633 14.510 1.00 20.95 N
+ATOM 567 CA THR A 76 12.251 8.258 14.122 1.00 22.14 C
+ATOM 568 C THR A 76 11.899 7.212 15.221 1.00 25.69 C
+ATOM 569 O THR A 76 11.533 6.102 14.878 1.00 20.55 O
+ATOM 570 CB THR A 76 13.595 7.943 13.417 1.00 29.14 C
+ATOM 571 OG1 THR A 76 14.619 8.070 14.358 1.00 22.12 O
+ATOM 572 CG2 THR A 76 13.851 8.815 12.151 1.00 21.65 C
+ATOM 573 N CYS A 77 11.936 7.604 16.523 1.00 19.42 N
+ATOM 574 CA CYS A 77 11.573 6.588 17.500 1.00 23.31 C
+ATOM 575 C CYS A 77 10.080 6.382 17.585 1.00 23.91 C
+ATOM 576 O CYS A 77 9.604 5.521 18.330 1.00 27.19 O
+ATOM 577 CB CYS A 77 12.096 7.056 18.896 1.00 26.08 C
+ATOM 578 SG CYS A 77 11.280 8.530 19.603 1.00 24.96 S
+ATOM 579 N ALA A 78 9.316 7.248 16.935 1.00 20.23 N
+ATOM 580 CA ALA A 78 7.844 7.176 17.084 1.00 26.31 C
+ATOM 581 C ALA A 78 7.033 7.191 15.789 1.00 36.64 C
+ATOM 582 O ALA A 78 5.853 7.565 15.774 1.00 30.28 O
+ATOM 583 CB ALA A 78 7.355 8.353 17.931 1.00 24.52 C
+ATOM 584 N ALA A 79 7.710 6.814 14.700 1.00 29.72 N
+ATOM 585 CA ALA A 79 7.111 6.869 13.368 1.00 32.19 C
+ATOM 586 C ALA A 79 6.958 5.506 12.733 1.00 25.32 C
+ATOM 587 O ALA A 79 7.919 4.711 12.753 1.00 24.70 O
+ATOM 588 CB ALA A 79 7.896 7.902 12.468 1.00 25.97 C
+ATOM 589 N TYR A 80 5.749 5.231 12.211 1.00 25.90 N
+ATOM 590 CA TYR A 80 5.484 4.014 11.425 1.00 24.76 C
+ATOM 591 C TYR A 80 5.417 4.400 9.929 1.00 24.61 C
+ATOM 592 O TYR A 80 4.854 5.446 9.553 1.00 25.82 O
+ATOM 593 CB TYR A 80 4.219 3.175 11.706 1.00 26.45 C
+ATOM 594 CG TYR A 80 4.106 2.676 13.134 1.00 31.84 C
+ATOM 595 CD1 TYR A 80 4.830 1.580 13.624 1.00 34.25 C
+ATOM 596 CD2 TYR A 80 3.242 3.365 13.990 1.00 34.72 C
+ATOM 597 CE1 TYR A 80 4.714 1.193 14.964 1.00 30.56 C
+ATOM 598 CE2 TYR A 80 3.065 2.963 15.314 1.00 30.24 C
+ATOM 599 CZ TYR A 80 3.790 1.866 15.770 1.00 35.29 C
+ATOM 600 OH TYR A 80 3.624 1.546 17.078 1.00 51.62 O
+ATOM 601 N PRO A 81 6.018 3.558 9.080 1.00 27.26 N
+ATOM 602 CA PRO A 81 5.949 3.836 7.625 1.00 29.66 C
+ATOM 603 C PRO A 81 4.575 3.430 7.093 1.00 31.14 C
+ATOM 604 O PRO A 81 4.053 2.403 7.575 1.00 29.26 O
+ATOM 605 CB PRO A 81 6.936 2.848 6.980 1.00 28.79 C
+ATOM 606 CG PRO A 81 7.194 1.736 8.003 1.00 31.75 C
+ATOM 607 CD PRO A 81 6.736 2.280 9.352 1.00 26.94 C
+ATOM 608 N VAL A 82 3.960 4.235 6.214 1.00 27.18 N
+ATOM 609 CA VAL A 82 2.685 3.782 5.638 1.00 35.74 C
+ATOM 610 C VAL A 82 2.831 3.398 4.139 1.00 42.39 C
+ATOM 611 O VAL A 82 1.907 3.001 3.426 1.00 34.16 O
+ATOM 612 CB VAL A 82 1.424 4.610 5.984 1.00 36.83 C
+ATOM 613 CG1 VAL A 82 1.091 4.669 7.474 1.00 37.46 C
+ATOM 614 CG2 VAL A 82 1.473 6.001 5.423 1.00 34.29 C
+ATOM 615 N SER A 83 4.039 3.560 3.645 1.00 36.29 N
+ATOM 616 CA SER A 83 4.438 3.307 2.273 1.00 34.79 C
+ATOM 617 C SER A 83 5.941 3.232 2.282 1.00 35.38 C
+ATOM 618 O SER A 83 6.586 3.383 3.330 1.00 27.25 O
+ATOM 619 CB SER A 83 4.139 4.497 1.347 1.00 30.61 C
+ATOM 620 OG SER A 83 5.019 5.647 1.485 1.00 28.06 O
+ATOM 621 N ASP A 84 6.494 3.021 1.094 1.00 26.06 N
+ATOM 622 CA ASP A 84 7.922 3.058 1.040 1.00 30.29 C
+ATOM 623 C ASP A 84 8.379 4.468 1.376 1.00 30.65 C
+ATOM 624 O ASP A 84 7.718 5.431 0.999 1.00 31.40 O
+ATOM 625 CB ASP A 84 8.418 2.707 -0.338 1.00 29.55 C
+ATOM 626 CG ASP A 84 8.195 1.254 -0.617 1.00 40.79 C
+ATOM 627 OD1 ASP A 84 7.890 0.313 0.155 1.00 34.20 O
+ATOM 628 OD2 ASP A 84 8.405 1.151 -1.879 1.00 47.36 O
+ATOM 629 N VAL A 85 9.526 4.644 2.031 1.00 22.99 N
+ATOM 630 CA VAL A 85 9.939 6.010 2.333 1.00 20.82 C
+ATOM 631 C VAL A 85 11.478 6.190 2.308 1.00 24.03 C
+ATOM 632 O VAL A 85 12.262 5.206 2.513 1.00 27.17 O
+ATOM 633 CB VAL A 85 9.478 6.435 3.755 1.00 28.89 C
+ATOM 634 CG1 VAL A 85 7.965 6.527 3.938 1.00 26.65 C
+ATOM 635 CG2 VAL A 85 10.152 5.504 4.814 1.00 29.90 C
+ATOM 636 N THR A 86 11.848 7.460 1.993 1.00 20.22 N
+ATOM 637 CA THR A 86 13.198 7.883 2.071 1.00 21.23 C
+ATOM 638 C THR A 86 13.330 8.952 3.174 1.00 25.70 C
+ATOM 639 O THR A 86 12.605 9.949 3.191 1.00 22.59 O
+ATOM 640 CB THR A 86 13.718 8.431 0.769 1.00 23.30 C
+ATOM 641 OG1 THR A 86 13.519 7.475 -0.260 1.00 26.36 O
+ATOM 642 CG2 THR A 86 15.210 8.768 0.824 1.00 22.87 C
+ATOM 643 N ILE A 87 14.262 8.733 4.102 1.00 22.97 N
+ATOM 644 CA ILE A 87 14.463 9.665 5.240 1.00 23.87 C
+ATOM 645 C ILE A 87 15.949 10.014 5.452 1.00 19.36 C
+ATOM 646 O ILE A 87 16.814 9.140 5.475 1.00 24.47 O
+ATOM 647 CB ILE A 87 13.972 9.014 6.543 1.00 21.55 C
+ATOM 648 CG1 ILE A 87 12.454 8.826 6.572 1.00 27.50 C
+ATOM 649 CG2 ILE A 87 14.331 9.833 7.785 1.00 20.65 C
+ATOM 650 CD1 ILE A 87 11.969 7.924 7.710 1.00 31.38 C
+ATOM 651 N GLU A 88 16.242 11.311 5.598 1.00 21.01 N
+ATOM 652 CA GLU A 88 17.622 11.757 5.934 1.00 22.22 C
+ATOM 653 C GLU A 88 17.735 11.750 7.465 1.00 27.78 C
+ATOM 654 O GLU A 88 16.941 12.400 8.152 1.00 24.12 O
+ATOM 655 CB GLU A 88 17.905 13.188 5.441 1.00 28.56 C
+ATOM 656 CG GLU A 88 17.653 13.397 3.950 1.00 41.70 C
+ATOM 657 CD GLU A 88 18.260 14.697 3.405 1.00 48.78 C
+ATOM 658 OE1 GLU A 88 18.764 15.569 4.210 1.00 55.59 O
+ATOM 659 OE2 GLU A 88 18.265 14.913 2.133 1.00 95.14 O
+ATOM 660 N THR A 89 18.708 11.014 7.991 1.00 21.38 N
+ATOM 661 CA THR A 89 18.881 10.871 9.468 1.00 25.41 C
+ATOM 662 C THR A 89 19.936 11.870 10.028 1.00 30.23 C
+ATOM 663 O THR A 89 20.541 12.649 9.288 1.00 22.22 O
+ATOM 664 CB THR A 89 19.313 9.435 9.803 1.00 24.95 C
+ATOM 665 OG1 THR A 89 20.566 9.146 9.196 1.00 26.36 O
+ATOM 666 CG2 THR A 89 18.316 8.369 9.323 1.00 23.11 C
+ATOM 667 N HIS A 90 20.129 11.829 11.361 1.00 29.25 N
+ATOM 668 CA HIS A 90 21.114 12.699 12.096 1.00 30.89 C
+ATOM 669 C HIS A 90 20.896 14.194 11.746 1.00 19.65 C
+ATOM 670 O HIS A 90 21.807 14.876 11.254 1.00 24.29 O
+ATOM 671 CB HIS A 90 22.552 12.359 11.680 1.00 23.67 C
+ATOM 672 CG HIS A 90 22.966 10.925 12.015 1.00 28.74 C
+ATOM 673 ND1 HIS A 90 22.367 9.824 11.412 1.00 25.05 N
+ATOM 674 CD2 HIS A 90 23.901 10.429 12.868 1.00 25.95 C
+ATOM 675 CE1 HIS A 90 22.932 8.732 11.896 1.00 26.62 C
+ATOM 676 NE2 HIS A 90 23.848 9.075 12.766 1.00 27.96 N
+ATOM 677 N LYS A 91 19.692 14.702 12.017 1.00 21.85 N
+ATOM 678 CA LYS A 91 19.328 16.104 11.671 1.00 24.48 C
+ATOM 679 C LYS A 91 18.969 16.961 12.899 1.00 22.53 C
+ATOM 680 O LYS A 91 18.507 18.105 12.767 1.00 24.20 O
+ATOM 681 CB LYS A 91 18.092 16.125 10.769 1.00 24.74 C
+ATOM 682 CG LYS A 91 18.394 15.720 9.329 1.00 33.72 C
+ATOM 683 CD LYS A 91 19.267 16.737 8.594 1.00 33.40 C
+ATOM 684 CE LYS A 91 19.650 16.284 7.184 1.00 56.58 C
+ATOM 685 NZ LYS A 91 20.051 17.398 6.313 1.00 70.22 N
+ATOM 686 N LYS A 92 19.193 16.402 14.066 1.00 29.41 N
+ATOM 687 CA LYS A 92 18.862 17.064 15.343 1.00 29.57 C
+ATOM 688 C LYS A 92 19.404 18.499 15.416 1.00 31.36 C
+ATOM 689 O LYS A 92 18.727 19.418 15.897 1.00 30.72 O
+ATOM 690 CB LYS A 92 19.478 16.299 16.516 1.00 28.26 C
+ATOM 691 CG LYS A 92 19.717 17.184 17.743 1.00 42.15 C
+ATOM 692 CD LYS A 92 19.736 16.395 19.054 1.00 58.10 C
+ATOM 693 CE LYS A 92 21.130 16.311 19.680 1.00 74.57 C
+ATOM 694 NZ LYS A 92 21.096 16.204 21.146 1.00 73.77 N
+ATOM 695 N GLU A 93 20.609 18.655 14.934 1.00 25.37 N
+ATOM 696 CA GLU A 93 21.334 19.926 15.008 1.00 33.41 C
+ATOM 697 C GLU A 93 20.816 20.964 13.971 1.00 34.04 C
+ATOM 698 O GLU A 93 21.217 22.136 13.972 1.00 37.10 O
+ATOM 699 CB GLU A 93 22.827 19.630 14.806 1.00 36.08 C
+ATOM 700 CG GLU A 93 23.635 19.664 16.121 1.00100.00 C
+ATOM 701 CD GLU A 93 23.858 18.339 16.907 1.00100.00 C
+ATOM 702 OE1 GLU A 93 22.862 17.695 17.423 1.00100.00 O
+ATOM 703 OE2 GLU A 93 25.060 17.880 17.081 1.00100.00 O
+ATOM 704 N GLU A 94 19.911 20.554 13.095 1.00 33.03 N
+ATOM 705 CA GLU A 94 19.390 21.462 12.044 1.00 33.87 C
+ATOM 706 C GLU A 94 17.957 21.905 12.326 1.00 30.08 C
+ATOM 707 O GLU A 94 17.403 22.771 11.634 1.00 29.33 O
+ATOM 708 CB GLU A 94 19.373 20.759 10.693 1.00 36.71 C
+ATOM 709 CG GLU A 94 20.771 20.470 10.160 1.00 52.81 C
+ATOM 710 CD GLU A 94 20.788 20.210 8.656 1.00100.00 C
+ATOM 711 OE1 GLU A 94 19.722 20.405 7.957 1.00 57.89 O
+ATOM 712 OE2 GLU A 94 21.868 19.796 8.088 1.00 85.85 O
+ATOM 713 N LEU A 95 17.393 21.306 13.332 1.00 26.01 N
+ATOM 714 CA LEU A 95 16.011 21.563 13.709 1.00 26.71 C
+ATOM 715 C LEU A 95 15.801 23.027 14.206 1.00 33.16 C
+ATOM 716 O LEU A 95 16.584 23.603 15.002 1.00 28.74 O
+ATOM 717 CB LEU A 95 15.601 20.616 14.840 1.00 24.05 C
+ATOM 718 CG LEU A 95 14.137 20.768 15.253 1.00 37.37 C
+ATOM 719 CD1 LEU A 95 13.161 20.208 14.216 1.00 39.22 C
+ATOM 720 CD2 LEU A 95 13.808 20.048 16.563 1.00 48.43 C
+ATOM 721 N THR A 96 14.690 23.657 13.803 1.00 24.29 N
+ATOM 722 CA THR A 96 14.357 24.971 14.259 1.00 20.50 C
+ATOM 723 C THR A 96 12.842 25.027 14.364 1.00 29.60 C
+ATOM 724 O THR A 96 12.150 24.097 13.856 1.00 27.87 O
+ATOM 725 CB THR A 96 14.675 26.113 13.293 1.00 29.55 C
+ATOM 726 OG1 THR A 96 13.917 25.851 12.128 1.00 30.05 O
+ATOM 727 CG2 THR A 96 16.120 26.211 13.007 1.00 23.85 C
+ATOM 728 N ALA A 97 12.313 26.090 15.052 1.00 27.16 N
+ATOM 729 CA ALA A 97 10.851 26.183 15.191 1.00 37.74 C
+ATOM 730 C ALA A 97 10.166 26.814 14.004 1.00 64.29 C
+ATOM 731 O ALA A 97 9.815 27.983 14.121 1.00100.00 O
+ATOM 732 CB ALA A 97 10.299 26.681 16.508 1.00 35.84 C
+TER 733 ALA A 97
+HETATM 734 FE1 FES A1602 13.398 11.548 21.999 1.00 26.97 FE
+HETATM 735 FE2 FES A1602 12.925 10.090 19.701 1.00 26.54 FE
+HETATM 736 S1 FES A1602 14.657 9.885 21.071 1.00 26.27 S
+HETATM 737 S2 FES A1602 11.681 11.837 20.546 1.00 27.47 S
+HETATM 738 O HOH A1603 20.314 3.189 17.662 1.00 28.40 O
+HETATM 739 O HOH A1604 19.136 13.499 14.797 1.00 27.63 O
+HETATM 740 O HOH A1605 15.839 17.655 22.569 1.00 31.32 O
+HETATM 741 O HOH A1606 13.340 -3.911 18.366 1.00 31.87 O
+HETATM 742 O HOH A1607 17.589 8.577 14.886 1.00 25.57 O
+HETATM 743 O HOH A1608 3.158 6.964 15.663 1.00 32.70 O
+HETATM 744 O HOH A1609 12.607 3.196 0.028 1.00 35.81 O
+HETATM 745 O HOH A1610 17.941 10.294 12.971 1.00 28.21 O
+HETATM 746 O HOH A1611 1.926 1.370 9.724 1.00 37.77 O
+HETATM 747 O HOH A1612 11.412 3.410 19.732 1.00 37.42 O
+HETATM 748 O HOH A1613 8.807 17.793 25.373 1.00 41.85 O
+HETATM 749 O HOH A1614 3.590 11.528 5.863 1.00 39.49 O
+HETATM 750 O HOH A1615 25.052 1.593 11.348 1.00 43.97 O
+HETATM 751 O HOH A1616 -6.196 7.375 14.972 1.00 75.86 O
+HETATM 752 O HOH A1617 8.534 -0.956 17.306 1.00 37.45 O
+HETATM 753 O HOH A1618 6.639 15.107 8.525 1.00 36.12 O
+HETATM 754 O HOH A1619 22.246 2.005 21.737 1.00 36.05 O
+HETATM 755 O HOH A1620 14.535 -4.507 10.197 1.00 55.68 O
+HETATM 756 O HOH A1621 4.876 2.526 -1.355 1.00 41.58 O
+HETATM 757 O HOH A1622 11.330 5.913 -0.990 1.00 42.42 O
+HETATM 758 O HOH A1623 8.224 5.865 20.826 1.00 41.41 O
+HETATM 759 O HOH A1624 22.831 5.923 19.420 1.00 45.06 O
+HETATM 760 O HOH A1625 14.917 23.836 10.267 1.00 40.43 O
+HETATM 761 O HOH A1626 11.139 24.357 10.914 1.00 63.90 O
+HETATM 762 O HOH A1627 11.625 17.756 3.797 1.00 64.36 O
+HETATM 763 O HOH A1628 0.872 11.720 21.228 1.00 66.38 O
+HETATM 764 O HOH A1629 -0.211 4.813 15.867 1.00 63.96 O
+HETATM 765 O HOH A1630 20.658 -7.095 8.049 1.00 67.10 O
+HETATM 766 O HOH A1631 24.043 4.181 -2.687 1.00 53.06 O
+HETATM 767 O HOH A1632 21.936 6.378 21.945 1.00 55.43 O
+HETATM 768 O HOH A1633 19.025 24.652 14.863 1.00 51.35 O
+HETATM 769 O HOH A1634 11.308 8.680 28.143 1.00 44.39 O
+HETATM 770 O HOH A1635 -0.428 0.927 5.386 1.00 85.08 O
+HETATM 771 O HOH A1636 21.798 10.879 23.320 1.00 52.42 O
+HETATM 772 O HOH A1637 3.239 6.955 -0.065 1.00 55.66 O
+HETATM 773 O HOH A1638 22.779 2.365 18.908 1.00 43.93 O
+HETATM 774 O HOH A1639 24.188 5.146 11.189 1.00 45.31 O
+HETATM 775 O HOH A1640 -1.683 -0.913 1.878 1.00 69.36 O
+HETATM 776 O HOH A1641 8.696 6.563 -1.677 1.00 58.88 O
+HETATM 777 O HOH A1642 7.367 26.197 14.480 1.00 49.47 O
+HETATM 778 O HOH A1643 6.591 -1.657 -1.410 1.00 85.37 O
+HETATM 779 O HOH A1644 7.606 18.977 3.435 1.00 63.19 O
+HETATM 780 O HOH A1645 -3.822 10.414 11.859 1.00 57.70 O
+HETATM 781 O HOH A1646 21.749 12.594 6.625 1.00 51.80 O
+HETATM 782 O HOH A1647 23.131 4.812 23.785 1.00 50.20 O
+HETATM 783 O HOH A1648 16.610 3.001 -2.612 1.00 56.90 O
+HETATM 784 O HOH A1649 22.528 16.502 13.897 1.00 55.79 O
+HETATM 785 O HOH A1650 26.500 7.848 10.348 1.00 68.43 O
+HETATM 786 O HOH A1651 3.851 12.983 3.178 1.00 49.71 O
+HETATM 787 O HOH A1652 19.786 18.726 20.646 1.00 45.90 O
+HETATM 788 O HOH A1653 18.145 27.680 9.755 1.00 64.26 O
+HETATM 789 O HOH A1654 17.574 -8.112 7.017 1.00 76.51 O
+HETATM 790 O HOH A1655 22.282 13.839 15.539 1.00 60.51 O
+HETATM 791 O HOH A1656 21.110 -7.809 14.066 1.00 66.51 O
+HETATM 792 O HOH A1657 25.732 22.369 16.313 1.00 59.47 O
+HETATM 793 O HOH A1658 13.415 9.318 -2.947 1.00 59.85 O
+HETATM 794 O HOH A1659 13.899 22.771 7.168 1.00 63.98 O
+HETATM 795 O HOH A1660 27.481 5.665 17.885 1.00 79.40 O
+HETATM 796 O HOH A1661 8.580 -4.372 17.408 1.00 60.41 O
+HETATM 797 O HOH A1662 24.876 4.074 8.926 1.00 71.07 O
+HETATM 798 O HOH A1663 10.525 -6.340 15.708 1.00 53.48 O
+HETATM 799 O HOH A1664 -1.284 5.529 19.201 1.00 68.40 O
+HETATM 800 O HOH A1665 15.014 11.978 -2.461 1.00 64.00 O
+HETATM 801 O HOH A1666 14.106 -9.236 2.519 1.00 67.28 O
+HETATM 802 O HOH A1667 14.062 29.978 13.852 1.00 84.39 O
+HETATM 803 O HOH A1668 6.500 2.082 -3.927 1.00 73.15 O
+HETATM 804 O HOH A1669 -3.999 12.915 12.023 1.00 70.07 O
+HETATM 805 O HOH A1670 22.522 10.655 20.491 1.00 62.92 O
+HETATM 806 O HOH A1671 5.802 -4.428 16.828 1.00 64.57 O
+HETATM 807 O HOH A1672 -0.285 -5.312 2.050 1.00 83.51 O
+HETATM 808 O HOH A1673 -0.266 3.144 11.216 1.00 68.25 O
+HETATM 809 O HOH A1674 25.407 13.378 14.852 1.00 80.99 O
+HETATM 810 O HOH A1675 15.568 7.564 -2.586 1.00 71.16 O
+HETATM 811 O HOH A1676 4.787 10.976 22.962 1.00 65.51 O
+HETATM 812 O HOH A1677 25.854 23.790 19.080 1.00 69.96 O
+HETATM 813 O HOH A1678 6.047 15.849 24.673 1.00 76.93 O
+HETATM 814 O HOH A1679 3.270 10.385 25.458 1.00 68.03 O
+HETATM 815 O HOH A1680 17.147 -11.645 -0.378 1.00 76.39 O
+HETATM 816 O HOH A1681 3.889 11.272 28.440 1.00 57.34 O
+HETATM 817 O HOH A1682 0.829 10.575 6.206 1.00 61.71 O
+HETATM 818 O HOH A1683 -2.192 14.658 14.063 1.00 83.95 O
+CONECT 297 734
+CONECT 329 734
+CONECT 347 735
+CONECT 578 735
+CONECT 734 297 329 736 737
+CONECT 735 347 578 736 737
+CONECT 736 734 735
+CONECT 737 734 735
+MASTER 253 0 1 4 5 0 2 6 817 1 8 8
+END
--- /dev/null
+HEADER METAL TRANSPORT 30-OCT-06 2NQ2
+TITLE AN INWARD-FACING CONFORMATION OF A PUTATIVE METAL-CHELATE
+TITLE 2 TYPE ABC TRANSPORTER.
+COMPND MOL_ID: 1;
+COMPND 2 MOLECULE: HYPOTHETICAL ABC TRANSPORTER PERMEASE PROTEIN
+COMPND 3 HI1471;
+COMPND 4 CHAIN: A, B;
+COMPND 5 ENGINEERED: YES;
+COMPND 6 MOL_ID: 2;
+COMPND 7 MOLECULE: HYPOTHETICAL ABC TRANSPORTER ATP-BINDING PROTEIN
+COMPND 8 HI1470;
+COMPND 9 CHAIN: C, D;
+COMPND 10 ENGINEERED: YES
+SOURCE MOL_ID: 1;
+SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE;
+SOURCE 3 ORGANISM_TAXID: 727;
+SOURCE 4 STRAIN: KW20 RD;
+SOURCE 5 GENE: HI_1471;
+SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
+SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562;
+SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)/B834(DE3);
+SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
+SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET19B/PET21B(+);
+SOURCE 11 MOL_ID: 2;
+SOURCE 12 ORGANISM_SCIENTIFIC: HAEMOPHILUS INFLUENZAE;
+SOURCE 13 ORGANISM_TAXID: 727;
+SOURCE 14 STRAIN: KW20 RD;
+SOURCE 15 GENE: HI_1470;
+SOURCE 16 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
+SOURCE 17 EXPRESSION_SYSTEM_TAXID: 562;
+SOURCE 18 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)/B834(DE3);
+SOURCE 19 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
+SOURCE 20 EXPRESSION_SYSTEM_PLASMID: PET19B/PET21B(+)
+KEYWDS PUTATIVE IRON CHELATIN ABC TRANSPORTER, ATP-BINDING PROTEIN,
+KEYWDS 2 NUCLEOTIDE BINDING DOMAIN, TRANSMEMBRANE DOMAIN, METAL
+KEYWDS 3 TRANSPORT
+EXPDTA X-RAY DIFFRACTION
+AUTHOR H.P.PINKETT,A.T.LEE,P.LUM,K.P.LOCHER,D.C.REES
+REVDAT 3 24-FEB-09 2NQ2 1 VERSN
+REVDAT 2 30-JAN-07 2NQ2 1 JRNL
+REVDAT 1 02-JAN-07 2NQ2 0
+JRNL AUTH H.W.PINKETT,A.T.LEE,P.LUM,K.P.LOCHER,D.C.REES
+JRNL TITL AN INWARD-FACING CONFORMATION OF A PUTATIVE
+JRNL TITL 2 METAL-CHELATE-TYPE ABC TRANSPORTER.
+JRNL REF SCIENCE V. 315 373 2007
+JRNL REFN ISSN 0036-8075
+JRNL PMID 17158291
+JRNL DOI 10.1126/SCIENCE.1133488
+REMARK 1
+REMARK 2
+REMARK 2 RESOLUTION. 2.40 ANGSTROMS.
+REMARK 3
+REMARK 3 REFINEMENT.
+REMARK 3 PROGRAM : CNS
+REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-
+REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,
+REMARK 3 : READ,RICE,SIMONSON,WARREN
+REMARK 3
+REMARK 3 REFINEMENT TARGET : ENGH & HUBER
+REMARK 3
+REMARK 3 DATA USED IN REFINEMENT.
+REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.40
+REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 28.00
+REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000
+REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL
+REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL
+REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 98.9
+REMARK 3 NUMBER OF REFLECTIONS : 81106
+REMARK 3
+REMARK 3 FIT TO DATA USED IN REFINEMENT.
+REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT
+REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM
+REMARK 3 R VALUE (WORKING SET) : 0.222
+REMARK 3 FREE R VALUE : 0.260
+REMARK 3 FREE R VALUE TEST SET SIZE (%) : 9.800
+REMARK 3 FREE R VALUE TEST SET COUNT : 8214
+REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL
+REMARK 3
+REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN.
+REMARK 3 TOTAL NUMBER OF BINS USED : NULL
+REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.40
+REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.55
+REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL
+REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL
+REMARK 3 BIN R VALUE (WORKING SET) : 0.2490
+REMARK 3 BIN FREE R VALUE : 0.3020
+REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL
+REMARK 3 BIN FREE R VALUE TEST SET COUNT : 1297
+REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.008
+REMARK 3
+REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.
+REMARK 3 PROTEIN ATOMS : 8569
+REMARK 3 NUCLEIC ACID ATOMS : 0
+REMARK 3 HETEROGEN ATOMS : 0
+REMARK 3 SOLVENT ATOMS : 682
+REMARK 3
+REMARK 3 B VALUES.
+REMARK 3 FROM WILSON PLOT (A**2) : 31.40
+REMARK 3 MEAN B VALUE (OVERALL, A**2) : 51.09
+REMARK 3 OVERALL ANISOTROPIC B VALUE.
+REMARK 3 B11 (A**2) : 5.30400
+REMARK 3 B22 (A**2) : -4.44900
+REMARK 3 B33 (A**2) : -0.84000
+REMARK 3 B12 (A**2) : 0.00000
+REMARK 3 B13 (A**2) : 0.00000
+REMARK 3 B23 (A**2) : 0.00000
+REMARK 3
+REMARK 3 ESTIMATED COORDINATE ERROR.
+REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.29
+REMARK 3 ESD FROM SIGMAA (A) : 0.23
+REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00
+REMARK 3
+REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR.
+REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.36
+REMARK 3 ESD FROM C-V SIGMAA (A) : 0.31
+REMARK 3
+REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
+REMARK 3 BOND LENGTHS (A) : 0.006
+REMARK 3 BOND ANGLES (DEGREES) : NULL
+REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL
+REMARK 3 IMPROPER ANGLES (DEGREES) : NULL
+REMARK 3
+REMARK 3 ISOTROPIC THERMAL MODEL : NULL
+REMARK 3
+REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA
+REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL
+REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL
+REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL
+REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL
+REMARK 3
+REMARK 3 BULK SOLVENT MODELING.
+REMARK 3 METHOD USED : NULL
+REMARK 3 KSOL : NULL
+REMARK 3 BSOL : 50.07
+REMARK 3
+REMARK 3 NCS MODEL : NULL
+REMARK 3
+REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT
+REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL
+REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL
+REMARK 3
+REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM
+REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM
+REMARK 3 PARAMETER FILE 3 : NULL
+REMARK 3 TOPOLOGY FILE 1 : NULL
+REMARK 3 TOPOLOGY FILE 2 : NULL
+REMARK 3 TOPOLOGY FILE 3 : NULL
+REMARK 3
+REMARK 3 OTHER REFINEMENT REMARKS: WATER MOLECULES POSITIONED IN THE
+REMARK 3 MEMBRANE SPANNING REGION LIKELY CORRESPOND TO DENSITY FROM
+REMARK 3 DISORDERED DETERGENTS AND POSSIBLY ASSOCIATED PHOSPHOLIPIDS.
+REMARK 4
+REMARK 4 2NQ2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
+REMARK 100
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-NOV-06.
+REMARK 100 THE RCSB ID CODE IS RCSB040163.
+REMARK 200
+REMARK 200 EXPERIMENTAL DETAILS
+REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION
+REMARK 200 DATE OF DATA COLLECTION : 16-FEB-05; NULL
+REMARK 200 TEMPERATURE (KELVIN) : 100; NULL
+REMARK 200 PH : 5.5
+REMARK 200 NUMBER OF CRYSTALS USED : 2
+REMARK 200
+REMARK 200 SYNCHROTRON (Y/N) : Y; Y
+REMARK 200 RADIATION SOURCE : SSRL; SSRL
+REMARK 200 BEAMLINE : BL9-2; BL9-2
+REMARK 200 X-RAY GENERATOR MODEL : NULL; NULL
+REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M; M
+REMARK 200 WAVELENGTH OR RANGE (A) : 0.97925, 0.89194, 0.97927;
+REMARK 200 0.97927
+REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL MONOCHROMATOR;
+REMARK 200 DOUBLE CRYSTAL MONOCHROMATOR
+REMARK 200 OPTICS : MIRRORS; NULL
+REMARK 200
+REMARK 200 DETECTOR TYPE : IMAGE PLATE; NULL
+REMARK 200 DETECTOR MANUFACTURER : MAR SCANNER 345 MM PLATE; NULL
+REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO
+REMARK 200 DATA SCALING SOFTWARE : SCALEPACK
+REMARK 200
+REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 82020
+REMARK 200 RESOLUTION RANGE HIGH (A) : 2.400
+REMARK 200 RESOLUTION RANGE LOW (A) : 30.000
+REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL
+REMARK 200
+REMARK 200 OVERALL.
+REMARK 200 COMPLETENESS FOR RANGE (%) : 99.5
+REMARK 200 DATA REDUNDANCY : 14.500
+REMARK 200 R MERGE (I) : NULL
+REMARK 200 R SYM (I) : 0.06100
+REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 16.1000
+REMARK 200
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.40
+REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.49
+REMARK 200 COMPLETENESS FOR SHELL (%) : 99.2
+REMARK 200 DATA REDUNDANCY IN SHELL : 14.10
+REMARK 200 R MERGE FOR SHELL (I) : NULL
+REMARK 200 R SYM FOR SHELL (I) : 0.27000
+REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL
+REMARK 200
+REMARK 200 DIFFRACTION PROTOCOL: MAD; SINGLE WAVELENGTH
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MAD
+REMARK 200 SOFTWARE USED: SHARP
+REMARK 200 STARTING MODEL: NULL
+REMARK 200
+REMARK 200 REMARK: NULL
+REMARK 280
+REMARK 280 CRYSTAL
+REMARK 280 SOLVENT CONTENT, VS (%): 69.77
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 4.07
+REMARK 280
+REMARK 280 CRYSTALLIZATION CONDITIONS: 34% PENTAERYTHRITOL PROPOXYLATE,
+REMARK 280 0.1M SODIUM CITRATE, PH 5.5, 0.2M POTASSIUM CHLORIDE, VAPOR
+REMARK 280 DIFFUSION, SITTING DROP, TEMPERATURE 277K
+REMARK 290
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21
+REMARK 290
+REMARK 290 SYMOP SYMMETRY
+REMARK 290 NNNMMM OPERATOR
+REMARK 290 1555 X,Y,Z
+REMARK 290 2555 -X+1/2,-Y,Z+1/2
+REMARK 290 3555 -X,Y+1/2,-Z+1/2
+REMARK 290 4555 X+1/2,-Y+1/2,-Z
+REMARK 290
+REMARK 290 WHERE NNN -> OPERATOR NUMBER
+REMARK 290 MMM -> TRANSLATION VECTOR
+REMARK 290
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY
+REMARK 290 RELATED MOLECULES.
+REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000
+REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000
+REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000
+REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 48.92300
+REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000
+REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 75.13400
+REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000
+REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 71.23250
+REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 75.13400
+REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 48.92300
+REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 71.23250
+REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000
+REMARK 290
+REMARK 290 REMARK: NULL
+REMARK 300
+REMARK 300 BIOMOLECULE: 1
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
+REMARK 300 BURIED SURFACE AREA.
+REMARK 300 REMARK: THE BIOLOGICAL ASSEMBLY IS A DIMER
+REMARK 350
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
+REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
+REMARK 350
+REMARK 350 BIOMOLECULE: 1
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TETRAMERIC
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: TETRAMERIC
+REMARK 350 SOFTWARE USED: PISA
+REMARK 350 TOTAL BURIED SURFACE AREA: 10970 ANGSTROM**2
+REMARK 350 SURFACE AREA OF THE COMPLEX: 44500 ANGSTROM**2
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -102.0 KCAL/MOL
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C, B, D
+REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
+REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
+REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
+REMARK 465
+REMARK 465 MISSING RESIDUES
+REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
+REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
+REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
+REMARK 465
+REMARK 465 M RES C SSSEQI
+REMARK 465 MET A 1
+REMARK 465 GLN A 2
+REMARK 465 PRO A 3
+REMARK 465 ASP A 4
+REMARK 465 SER A 5
+REMARK 465 GLY A 38
+REMARK 465 GLN A 39
+REMARK 465 ILE A 40
+REMARK 465 LEU A 41
+REMARK 465 TRP A 42
+REMARK 465 ALA A 43
+REMARK 465 LYS A 44
+REMARK 465 ALA A 45
+REMARK 465 THR A 46
+REMARK 465 ALA A 47
+REMARK 465 LEU A 48
+REMARK 465 GLU A 49
+REMARK 465 ILE A 50
+REMARK 465 PHE A 142
+REMARK 465 ASN A 143
+REMARK 465 GLN A 144
+REMARK 465 ARG A 145
+REMARK 465 LYS A 331
+REMARK 465 ARG A 332
+REMARK 465 GLY A 333
+REMARK 465 GLY A 334
+REMARK 465 MET A 335
+REMARK 465 ASN A 336
+REMARK 465 GLU A 337
+REMARK 465 MET C 1
+REMARK 465 LYS C 253
+REMARK 465 MET B 1
+REMARK 465 GLN B 2
+REMARK 465 PRO B 3
+REMARK 465 ASP B 4
+REMARK 465 PRO B 35
+REMARK 465 GLN B 36
+REMARK 465 ILE B 37
+REMARK 465 GLY B 38
+REMARK 465 GLN B 39
+REMARK 465 ILE B 40
+REMARK 465 LEU B 41
+REMARK 465 TRP B 42
+REMARK 465 ALA B 43
+REMARK 465 LYS B 44
+REMARK 465 ALA B 45
+REMARK 465 THR B 46
+REMARK 465 ALA B 47
+REMARK 465 LEU B 48
+REMARK 465 GLU B 49
+REMARK 465 ILE B 50
+REMARK 465 ASP B 51
+REMARK 465 PRO B 52
+REMARK 465 VAL B 53
+REMARK 465 PHE B 140
+REMARK 465 LYS B 141
+REMARK 465 PHE B 142
+REMARK 465 ASN B 143
+REMARK 465 GLN B 144
+REMARK 465 ARG B 145
+REMARK 465 SER B 146
+REMARK 465 LYS B 331
+REMARK 465 ARG B 332
+REMARK 465 GLY B 333
+REMARK 465 GLY B 334
+REMARK 465 MET B 335
+REMARK 465 ASN B 336
+REMARK 465 GLU B 337
+REMARK 465 GLU D 17
+REMARK 465 ASN D 18
+REMARK 465 PHE D 19
+REMARK 465 LEU D 20
+REMARK 465 LYS D 253
+REMARK 470
+REMARK 470 MISSING ATOM
+REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS(M=MODEL NUMBER;
+REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
+REMARK 470 I=INSERTION CODE):
+REMARK 470 M RES CSSEQI ATOMS
+REMARK 470 GLN B 54 CG CD OE1 NE2
+REMARK 470 GLN B 55 CG CD OE1 NE2
+REMARK 470 GLN B 56 CG CD OE1 NE2
+REMARK 470 VAL B 57 CG1 CG2
+REMARK 470 ILE B 58 CG1 CG2 CD1
+REMARK 470 PHE B 59 CG CD1 CD2 CE1 CE2 CZ
+REMARK 480
+REMARK 480 ZERO OCCUPANCY ATOM
+REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO
+REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS
+REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;
+REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
+REMARK 480 M RES C SSEQI ATOMS
+REMARK 480 ILE A 9 CD1
+REMARK 480 ILE A 19 CD1
+REMARK 480 ILE A 23 CD1
+REMARK 480 ILE A 27 CD1
+REMARK 480 ILE A 37 CD1
+REMARK 480 ILE A 58 CD1
+REMARK 480 ILE A 66 CD1
+REMARK 480 ILE A 86 CD1
+REMARK 480 ILE A 96 CD1
+REMARK 480 ILE A 97 CD1
+REMARK 480 ILE A 111 CD1
+REMARK 480 ILE A 125 CD1
+REMARK 480 ILE A 151 CD1
+REMARK 480 ILE A 153 CD1
+REMARK 480 ILE A 156 CD1
+REMARK 480 ILE A 171 CD1
+REMARK 480 ILE A 181 CD1
+REMARK 480 ILE A 210 CD1
+REMARK 480 ILE A 243 CD1
+REMARK 480 ILE A 256 CD1
+REMARK 480 ILE A 260 CD1
+REMARK 480 ILE A 266 CD1
+REMARK 480 ILE A 267 CD1
+REMARK 480 LEU A 304 CB CG CD1 CD2
+REMARK 480 ASP A 306 OD1 OD2
+REMARK 480 ILE A 309 CD1
+REMARK 480 ILE A 311 CD1
+REMARK 480 ILE A 313 CD1
+REMARK 480 ILE A 318 CD1
+REMARK 480 LEU A 330 O
+REMARK 480 PHE C 19 CB CG CD1 CD2 CE1 CE2 CZ
+REMARK 480 ILE C 33 CD1
+REMARK 480 ILE C 54 CD1
+REMARK 480 ILE C 58 CD1
+REMARK 480 ILE C 62 CD1
+REMARK 480 ILE C 68 CD1
+REMARK 480 ILE C 86 CD1
+REMARK 480 ILE C 95 CD1
+REMARK 480 ILE C 137 CD1
+REMARK 480 ILE C 139 CD1
+REMARK 480 ILE C 143 CD1
+REMARK 480 ILE C 150 CD1
+REMARK 480 ILE C 166 CD1
+REMARK 480 ILE C 172 CD1
+REMARK 480 ILE C 195 CD1
+REMARK 480 ILE C 215 CD1
+REMARK 480 LEU C 252 O
+REMARK 480 ILE B 9 CD1
+REMARK 480 ILE B 19 CD1
+REMARK 480 ILE B 23 CD1
+REMARK 480 ILE B 27 CD1
+REMARK 480 ARG B 29 CG CD NE CZ NH1 NH2
+REMARK 480 ILE B 66 CD1
+REMARK 480 ILE B 86 CD1
+REMARK 480 ILE B 96 CD1
+REMARK 480 ILE B 97 CD1
+REMARK 480 ILE B 111 CD1
+REMARK 480 ILE B 125 CD1
+REMARK 480 ILE B 151 CD1
+REMARK 480 ILE B 153 CD1
+REMARK 480 ILE B 156 CD1
+REMARK 480 ILE B 171 CD1
+REMARK 480 THR B 174 O
+REMARK 480 LYS B 177 NZ
+REMARK 480 ILE B 181 CD1
+REMARK 480 ILE B 210 CD1
+REMARK 480 ILE B 243 CD1
+REMARK 480 ILE B 256 CD1
+REMARK 480 ILE B 260 CD1
+REMARK 480 ILE B 266 CD1
+REMARK 480 ILE B 267 CD1
+REMARK 480 ILE B 309 CD1
+REMARK 480 ILE B 311 CD1
+REMARK 480 ILE B 313 CD1
+REMARK 480 ILE B 318 CD1
+REMARK 480 LEU B 330 O
+REMARK 480 ILE D 33 CD1
+REMARK 480 ILE D 54 CD1
+REMARK 480 ILE D 58 CD1
+REMARK 480 ILE D 62 CD1
+REMARK 480 ILE D 68 CD1
+REMARK 480 ILE D 86 CD1
+REMARK 480 ILE D 95 CD1
+REMARK 480 ILE D 137 CD1
+REMARK 480 ILE D 139 CD1
+REMARK 480 ILE D 143 CD1
+REMARK 480 ILE D 150 CD1
+REMARK 480 ILE D 166 CD1
+REMARK 480 ILE D 172 CD1
+REMARK 480 ILE D 195 CD1
+REMARK 480 ILE D 215 CD1
+REMARK 480 LEU D 252 O
+REMARK 500
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY
+REMARK 500 SUBTOPIC: TORSION ANGLES
+REMARK 500
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
+REMARK 500
+REMARK 500 STANDARD TABLE:
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
+REMARK 500
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
+REMARK 500
+REMARK 500 M RES CSSEQI PSI PHI
+REMARK 500 SER A 31 -157.99 -95.04
+REMARK 500 SER A 33 -40.69 -147.53
+REMARK 500 VAL A 61 -73.75 -114.78
+REMARK 500 PRO A 94 22.95 -65.56
+REMARK 500 PHE A 140 55.43 -110.38
+REMARK 500 LEU A 304 -53.15 -28.77
+REMARK 500 PHE C 26 149.83 170.61
+REMARK 500 ASN C 40 123.78 -15.19
+REMARK 500 HIS C 120 20.36 -70.73
+REMARK 500 LYS C 204 89.47 32.38
+REMARK 500 GLN C 205 -7.71 53.58
+REMARK 500 GLU C 238 -8.37 74.98
+REMARK 500 ARG B 29 -72.42 -37.67
+REMARK 500 TYR B 30 72.57 -104.58
+REMARK 500 SER B 31 -163.46 -63.99
+REMARK 500 ILE B 58 -4.14 -58.80
+REMARK 500 PHE B 59 9.36 -62.84
+REMARK 500 PRO B 94 0.53 -60.54
+REMARK 500 PHE B 138 -1.56 -57.76
+REMARK 500 ILE B 171 43.18 -106.33
+REMARK 500 GLU B 176 -60.94 -125.57
+REMARK 500 THR B 191 55.30 -98.01
+REMARK 500 SER B 257 8.95 -155.12
+REMARK 500 LYS B 329 173.01 68.28
+REMARK 500 ASN D 9 39.11 37.06
+REMARK 500 GLN D 15 -46.04 -133.90
+REMARK 500 GLN D 205 -70.80 -103.76
+REMARK 500 LYS D 237 74.21 45.00
+REMARK 500 GLU D 238 -10.13 74.41
+REMARK 500
+REMARK 500 REMARK: NULL
+REMARK 525
+REMARK 525 SOLVENT
+REMARK 525
+REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT
+REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST
+REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT
+REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE
+REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;
+REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE
+REMARK 525 NUMBER; I=INSERTION CODE):
+REMARK 525
+REMARK 525 M RES CSSEQI
+REMARK 525 HOH A 338 DISTANCE = 5.37 ANGSTROMS
+REMARK 525 HOH B 338 DISTANCE = 6.06 ANGSTROMS
+REMARK 525 HOH A 342 DISTANCE = 6.30 ANGSTROMS
+REMARK 525 HOH A 345 DISTANCE = 5.81 ANGSTROMS
+REMARK 525 HOH A 346 DISTANCE = 7.29 ANGSTROMS
+REMARK 525 HOH A 349 DISTANCE = 6.66 ANGSTROMS
+REMARK 525 HOH B 351 DISTANCE = 7.58 ANGSTROMS
+REMARK 525 HOH A 358 DISTANCE = 5.71 ANGSTROMS
+REMARK 525 HOH B 358 DISTANCE = 7.75 ANGSTROMS
+REMARK 525 HOH B 362 DISTANCE = 5.02 ANGSTROMS
+REMARK 525 HOH A 363 DISTANCE = 5.13 ANGSTROMS
+REMARK 525 HOH B 364 DISTANCE = 5.16 ANGSTROMS
+REMARK 525 HOH A 370 DISTANCE = 6.40 ANGSTROMS
+REMARK 525 HOH B 376 DISTANCE = 5.09 ANGSTROMS
+REMARK 525 HOH C 294 DISTANCE = 5.07 ANGSTROMS
+REMARK 525 HOH C 296 DISTANCE = 6.91 ANGSTROMS
+REMARK 525 HOH A 382 DISTANCE = 5.29 ANGSTROMS
+REMARK 525 HOH A 384 DISTANCE = 5.51 ANGSTROMS
+REMARK 525 HOH C 302 DISTANCE = 7.27 ANGSTROMS
+REMARK 525 HOH A 389 DISTANCE = 5.06 ANGSTROMS
+REMARK 525 HOH A 392 DISTANCE = 9.75 ANGSTROMS
+REMARK 525 HOH A 395 DISTANCE = 6.38 ANGSTROMS
+REMARK 525 HOH A 396 DISTANCE = 5.75 ANGSTROMS
+REMARK 525 HOH A 397 DISTANCE = 6.46 ANGSTROMS
+REMARK 525 HOH B 397 DISTANCE = 6.74 ANGSTROMS
+REMARK 525 HOH A 398 DISTANCE = 7.71 ANGSTROMS
+REMARK 525 HOH A 399 DISTANCE = 7.70 ANGSTROMS
+REMARK 525 HOH B 399 DISTANCE = 5.77 ANGSTROMS
+REMARK 525 HOH A 400 DISTANCE = 5.78 ANGSTROMS
+REMARK 525 HOH A 401 DISTANCE = 7.95 ANGSTROMS
+REMARK 525 HOH A 402 DISTANCE = 5.92 ANGSTROMS
+REMARK 525 HOH A 405 DISTANCE = 7.57 ANGSTROMS
+REMARK 525 HOH A 406 DISTANCE = 5.49 ANGSTROMS
+REMARK 525 HOH A 408 DISTANCE = 5.55 ANGSTROMS
+REMARK 525 HOH B 409 DISTANCE = 9.52 ANGSTROMS
+REMARK 525 HOH B 410 DISTANCE = 6.44 ANGSTROMS
+REMARK 525 HOH A 411 DISTANCE = 5.20 ANGSTROMS
+REMARK 525 HOH B 411 DISTANCE = 7.86 ANGSTROMS
+REMARK 525 HOH A 412 DISTANCE = 5.16 ANGSTROMS
+REMARK 525 HOH A 413 DISTANCE = 5.00 ANGSTROMS
+REMARK 525 HOH B 413 DISTANCE = 8.08 ANGSTROMS
+REMARK 525 HOH D 330 DISTANCE = 6.06 ANGSTROMS
+REMARK 525 HOH A 415 DISTANCE = 7.14 ANGSTROMS
+REMARK 525 HOH B 415 DISTANCE = 5.04 ANGSTROMS
+REMARK 525 HOH A 416 DISTANCE = 6.80 ANGSTROMS
+REMARK 525 HOH B 416 DISTANCE = 10.06 ANGSTROMS
+REMARK 525 HOH A 417 DISTANCE = 6.57 ANGSTROMS
+REMARK 525 HOH A 421 DISTANCE = 8.13 ANGSTROMS
+REMARK 525 HOH A 422 DISTANCE = 8.23 ANGSTROMS
+REMARK 525 HOH D 338 DISTANCE = 5.22 ANGSTROMS
+REMARK 525 HOH A 423 DISTANCE = 9.06 ANGSTROMS
+REMARK 525 HOH D 339 DISTANCE = 5.28 ANGSTROMS
+REMARK 525 HOH A 424 DISTANCE = 7.85 ANGSTROMS
+REMARK 525 HOH A 426 DISTANCE = 6.09 ANGSTROMS
+REMARK 525 HOH A 429 DISTANCE = 5.42 ANGSTROMS
+REMARK 525 HOH A 430 DISTANCE = 5.84 ANGSTROMS
+REMARK 525 HOH B 430 DISTANCE = 7.73 ANGSTROMS
+REMARK 525 HOH A 431 DISTANCE = 10.42 ANGSTROMS
+REMARK 525 HOH C 347 DISTANCE = 7.06 ANGSTROMS
+REMARK 525 HOH A 433 DISTANCE = 6.10 ANGSTROMS
+REMARK 525 HOH B 434 DISTANCE = 5.06 ANGSTROMS
+REMARK 525 HOH C 354 DISTANCE = 6.04 ANGSTROMS
+REMARK 525 HOH C 356 DISTANCE = 6.29 ANGSTROMS
+REMARK 525 HOH A 441 DISTANCE = 6.55 ANGSTROMS
+REMARK 525 HOH B 441 DISTANCE = 7.64 ANGSTROMS
+REMARK 525 HOH A 442 DISTANCE = 8.53 ANGSTROMS
+REMARK 525 HOH C 359 DISTANCE = 7.30 ANGSTROMS
+REMARK 525 HOH A 444 DISTANCE = 10.19 ANGSTROMS
+REMARK 525 HOH A 445 DISTANCE = 5.36 ANGSTROMS
+REMARK 525 HOH B 445 DISTANCE = 5.82 ANGSTROMS
+REMARK 525 HOH B 446 DISTANCE = 6.30 ANGSTROMS
+REMARK 525 HOH A 448 DISTANCE = 8.26 ANGSTROMS
+REMARK 525 HOH A 449 DISTANCE = 7.30 ANGSTROMS
+REMARK 525 HOH B 449 DISTANCE = 6.83 ANGSTROMS
+REMARK 525 HOH A 450 DISTANCE = 9.81 ANGSTROMS
+REMARK 525 HOH A 452 DISTANCE = 5.48 ANGSTROMS
+REMARK 525 HOH A 453 DISTANCE = 7.51 ANGSTROMS
+REMARK 525 HOH B 453 DISTANCE = 8.35 ANGSTROMS
+REMARK 525 HOH C 369 DISTANCE = 6.71 ANGSTROMS
+REMARK 525 HOH A 454 DISTANCE = 5.21 ANGSTROMS
+REMARK 525 HOH A 455 DISTANCE = 8.98 ANGSTROMS
+REMARK 525 HOH A 456 DISTANCE = 9.32 ANGSTROMS
+REMARK 525 HOH D 372 DISTANCE = 6.89 ANGSTROMS
+REMARK 525 HOH B 457 DISTANCE = 6.31 ANGSTROMS
+REMARK 525 HOH D 373 DISTANCE = 5.26 ANGSTROMS
+REMARK 525 HOH C 374 DISTANCE = 5.29 ANGSTROMS
+REMARK 525 HOH A 459 DISTANCE = 7.97 ANGSTROMS
+REMARK 525 HOH C 375 DISTANCE = 5.53 ANGSTROMS
+REMARK 525 HOH B 460 DISTANCE = 5.34 ANGSTROMS
+REMARK 525 HOH D 376 DISTANCE = 6.46 ANGSTROMS
+REMARK 525 HOH A 463 DISTANCE = 6.52 ANGSTROMS
+REMARK 525 HOH A 464 DISTANCE = 6.23 ANGSTROMS
+REMARK 525 HOH B 464 DISTANCE = 7.58 ANGSTROMS
+REMARK 525 HOH A 466 DISTANCE = 8.61 ANGSTROMS
+REMARK 525 HOH B 466 DISTANCE = 6.22 ANGSTROMS
+REMARK 525 HOH C 383 DISTANCE = 8.79 ANGSTROMS
+REMARK 525 HOH B 468 DISTANCE = 5.07 ANGSTROMS
+REMARK 525 HOH B 469 DISTANCE = 7.64 ANGSTROMS
+REMARK 525 HOH C 385 DISTANCE = 6.10 ANGSTROMS
+REMARK 525 HOH B 470 DISTANCE = 9.68 ANGSTROMS
+REMARK 525 HOH A 471 DISTANCE = 5.61 ANGSTROMS
+REMARK 525 HOH C 388 DISTANCE = 5.55 ANGSTROMS
+REMARK 525 HOH A 474 DISTANCE = 5.57 ANGSTROMS
+REMARK 525 HOH B 476 DISTANCE = 10.97 ANGSTROMS
+REMARK 525 HOH A 478 DISTANCE = 8.95 ANGSTROMS
+REMARK 525 HOH B 478 DISTANCE = 8.30 ANGSTROMS
+REMARK 525 HOH B 479 DISTANCE = 6.15 ANGSTROMS
+REMARK 525 HOH B 482 DISTANCE = 9.07 ANGSTROMS
+REMARK 525 HOH C 398 DISTANCE = 6.09 ANGSTROMS
+REMARK 525 HOH B 483 DISTANCE = 8.06 ANGSTROMS
+REMARK 525 HOH B 484 DISTANCE = 8.48 ANGSTROMS
+REMARK 525 HOH B 485 DISTANCE = 5.32 ANGSTROMS
+REMARK 525 HOH C 401 DISTANCE = 9.94 ANGSTROMS
+REMARK 525 HOH D 401 DISTANCE = 6.72 ANGSTROMS
+REMARK 525 HOH B 490 DISTANCE = 5.59 ANGSTROMS
+REMARK 525 HOH C 406 DISTANCE = 5.52 ANGSTROMS
+REMARK 525 HOH C 407 DISTANCE = 7.25 ANGSTROMS
+REMARK 525 HOH D 407 DISTANCE = 7.08 ANGSTROMS
+REMARK 525 HOH B 492 DISTANCE = 7.25 ANGSTROMS
+REMARK 525 HOH C 408 DISTANCE = 9.39 ANGSTROMS
+REMARK 525 HOH D 408 DISTANCE = 9.27 ANGSTROMS
+REMARK 525 HOH B 493 DISTANCE = 6.63 ANGSTROMS
+REMARK 525 HOH C 409 DISTANCE = 6.14 ANGSTROMS
+REMARK 525 HOH C 410 DISTANCE = 5.56 ANGSTROMS
+REMARK 525 HOH B 495 DISTANCE = 7.33 ANGSTROMS
+REMARK 525 HOH B 496 DISTANCE = 6.23 ANGSTROMS
+REMARK 525 HOH D 412 DISTANCE = 6.50 ANGSTROMS
+REMARK 525 HOH C 413 DISTANCE = 6.54 ANGSTROMS
+REMARK 525 HOH B 499 DISTANCE = 5.36 ANGSTROMS
+REMARK 525 HOH C 415 DISTANCE = 5.97 ANGSTROMS
+REMARK 525 HOH C 417 DISTANCE = 6.59 ANGSTROMS
+REMARK 525 HOH C 421 DISTANCE = 5.28 ANGSTROMS
+REMARK 525 HOH D 421 DISTANCE = 6.24 ANGSTROMS
+REMARK 525 HOH C 422 DISTANCE = 7.91 ANGSTROMS
+REMARK 525 HOH D 422 DISTANCE = 7.25 ANGSTROMS
+REMARK 525 HOH D 423 DISTANCE = 8.83 ANGSTROMS
+REMARK 525 HOH D 432 DISTANCE = 5.76 ANGSTROMS
+REMARK 525 HOH D 435 DISTANCE = 7.07 ANGSTROMS
+REMARK 525 HOH D 438 DISTANCE = 8.14 ANGSTROMS
+REMARK 525 HOH D 445 DISTANCE = 6.07 ANGSTROMS
+REMARK 525 HOH D 459 DISTANCE = 6.28 ANGSTROMS
+REMARK 525 HOH D 461 DISTANCE = 7.26 ANGSTROMS
+DBREF 2NQ2 A 1 337 UNP Q57130 Y1471_HAEIN 1 337
+DBREF 2NQ2 B 1 337 UNP Q57130 Y1471_HAEIN 1 337
+DBREF 2NQ2 C 1 253 UNP Q57399 Y1470_HAEIN 1 253
+DBREF 2NQ2 D 1 253 UNP Q57399 Y1470_HAEIN 1 253
+SEQRES 1 A 337 MET GLN PRO ASP SER TYR PRO LYS ILE LEU PHE GLY LEU
+SEQRES 2 A 337 THR LEU LEU LEU VAL ILE THR ALA VAL ILE SER LEU GLY
+SEQRES 3 A 337 ILE GLY ARG TYR SER LEU SER VAL PRO GLN ILE GLY GLN
+SEQRES 4 A 337 ILE LEU TRP ALA LYS ALA THR ALA LEU GLU ILE ASP PRO
+SEQRES 5 A 337 VAL GLN GLN GLN VAL ILE PHE GLN VAL ARG LEU PRO ARG
+SEQRES 6 A 337 ILE LEU THR ALA LEU CYS VAL GLY ALA GLY LEU ALA LEU
+SEQRES 7 A 337 SER GLY VAL VAL LEU GLN GLY ILE PHE ARG ASN PRO LEU
+SEQRES 8 A 337 VAL ASN PRO HIS ILE ILE GLY VAL THR SER GLY SER ALA
+SEQRES 9 A 337 PHE GLY GLY THR LEU ALA ILE PHE PHE GLY PHE SER LEU
+SEQRES 10 A 337 TYR GLY LEU PHE THR SER THR ILE LEU PHE GLY PHE GLY
+SEQRES 11 A 337 THR LEU ALA LEU VAL PHE LEU PHE SER PHE LYS PHE ASN
+SEQRES 12 A 337 GLN ARG SER LEU LEU MET LEU ILE LEU ILE GLY MET ILE
+SEQRES 13 A 337 LEU SER GLY LEU PHE SER ALA LEU VAL SER LEU LEU GLN
+SEQRES 14 A 337 TYR ILE SER ASP THR GLU GLU LYS LEU PRO SER ILE VAL
+SEQRES 15 A 337 PHE TRP LEU MET GLY SER PHE ALA THR SER ASN TRP GLU
+SEQRES 16 A 337 LYS LEU LEU PHE PHE PHE VAL PRO PHE LEU LEU CYS SER
+SEQRES 17 A 337 SER ILE LEU LEU SER LEU SER TRP ARG LEU ASN LEU LEU
+SEQRES 18 A 337 SER LEU ASP GLU LYS GLU ALA LYS ALA LEU GLY VAL LYS
+SEQRES 19 A 337 MET ALA PRO LEU ARG TRP LEU VAL ILE PHE LEU SER GLY
+SEQRES 20 A 337 SER LEU VAL ALA CYS GLN VAL ALA ILE SER GLY SER ILE
+SEQRES 21 A 337 GLY TRP VAL GLY LEU ILE ILE PRO HIS LEU SER ARG MET
+SEQRES 22 A 337 LEU VAL GLY ALA ASN HIS GLN SER LEU LEU PRO CYS THR
+SEQRES 23 A 337 MET LEU VAL GLY ALA THR TYR MET LEU LEU VAL ASP ASN
+SEQRES 24 A 337 VAL ALA ARG SER LEU SER ASP ALA GLU ILE PRO ILE SER
+SEQRES 25 A 337 ILE LEU THR ALA LEU ILE GLY ALA PRO LEU PHE GLY VAL
+SEQRES 26 A 337 LEU VAL TYR LYS LEU LYS ARG GLY GLY MET ASN GLU
+SEQRES 1 C 253 MET ASN LYS ALA LEU SER VAL GLU ASN LEU GLY PHE TYR
+SEQRES 2 C 253 TYR GLN ALA GLU ASN PHE LEU PHE GLN GLN LEU ASN PHE
+SEQRES 3 C 253 ASP LEU ASN LYS GLY ASP ILE LEU ALA VAL LEU GLY GLN
+SEQRES 4 C 253 ASN GLY CYS GLY LYS SER THR LEU LEU ASP LEU LEU LEU
+SEQRES 5 C 253 GLY ILE HIS ARG PRO ILE GLN GLY LYS ILE GLU VAL TYR
+SEQRES 6 C 253 GLN SER ILE GLY PHE VAL PRO GLN PHE PHE SER SER PRO
+SEQRES 7 C 253 PHE ALA TYR SER VAL LEU ASP ILE VAL LEU MET GLY ARG
+SEQRES 8 C 253 SER THR HIS ILE ASN THR PHE ALA LYS PRO LYS SER HIS
+SEQRES 9 C 253 ASP TYR GLN VAL ALA MET GLN ALA LEU ASP TYR LEU ASN
+SEQRES 10 C 253 LEU THR HIS LEU ALA LYS ARG GLU PHE THR SER LEU SER
+SEQRES 11 C 253 GLY GLY GLN ARG GLN LEU ILE LEU ILE ALA ARG ALA ILE
+SEQRES 12 C 253 ALA SER GLU CYS LYS LEU ILE LEU LEU ASP GLU PRO THR
+SEQRES 13 C 253 SER ALA LEU ASP LEU ALA ASN GLN ASP ILE VAL LEU SER
+SEQRES 14 C 253 LEU LEU ILE ASP LEU ALA GLN SER GLN ASN MET THR VAL
+SEQRES 15 C 253 VAL PHE THR THR HIS GLN PRO ASN GLN VAL VAL ALA ILE
+SEQRES 16 C 253 ALA ASN LYS THR LEU LEU LEU ASN LYS GLN ASN PHE LYS
+SEQRES 17 C 253 PHE GLY GLU THR ARG ASN ILE LEU THR SER GLU ASN LEU
+SEQRES 18 C 253 THR ALA LEU PHE HIS LEU PRO MET PHE GLU GLN GLN ALA
+SEQRES 19 C 253 GLN TYR LYS GLU SER PHE PHE THR HIS PHE VAL PRO LEU
+SEQRES 20 C 253 TYR LYS THR LEU LEU LYS
+SEQRES 1 B 337 MET GLN PRO ASP SER TYR PRO LYS ILE LEU PHE GLY LEU
+SEQRES 2 B 337 THR LEU LEU LEU VAL ILE THR ALA VAL ILE SER LEU GLY
+SEQRES 3 B 337 ILE GLY ARG TYR SER LEU SER VAL PRO GLN ILE GLY GLN
+SEQRES 4 B 337 ILE LEU TRP ALA LYS ALA THR ALA LEU GLU ILE ASP PRO
+SEQRES 5 B 337 VAL GLN GLN GLN VAL ILE PHE GLN VAL ARG LEU PRO ARG
+SEQRES 6 B 337 ILE LEU THR ALA LEU CYS VAL GLY ALA GLY LEU ALA LEU
+SEQRES 7 B 337 SER GLY VAL VAL LEU GLN GLY ILE PHE ARG ASN PRO LEU
+SEQRES 8 B 337 VAL ASN PRO HIS ILE ILE GLY VAL THR SER GLY SER ALA
+SEQRES 9 B 337 PHE GLY GLY THR LEU ALA ILE PHE PHE GLY PHE SER LEU
+SEQRES 10 B 337 TYR GLY LEU PHE THR SER THR ILE LEU PHE GLY PHE GLY
+SEQRES 11 B 337 THR LEU ALA LEU VAL PHE LEU PHE SER PHE LYS PHE ASN
+SEQRES 12 B 337 GLN ARG SER LEU LEU MET LEU ILE LEU ILE GLY MET ILE
+SEQRES 13 B 337 LEU SER GLY LEU PHE SER ALA LEU VAL SER LEU LEU GLN
+SEQRES 14 B 337 TYR ILE SER ASP THR GLU GLU LYS LEU PRO SER ILE VAL
+SEQRES 15 B 337 PHE TRP LEU MET GLY SER PHE ALA THR SER ASN TRP GLU
+SEQRES 16 B 337 LYS LEU LEU PHE PHE PHE VAL PRO PHE LEU LEU CYS SER
+SEQRES 17 B 337 SER ILE LEU LEU SER LEU SER TRP ARG LEU ASN LEU LEU
+SEQRES 18 B 337 SER LEU ASP GLU LYS GLU ALA LYS ALA LEU GLY VAL LYS
+SEQRES 19 B 337 MET ALA PRO LEU ARG TRP LEU VAL ILE PHE LEU SER GLY
+SEQRES 20 B 337 SER LEU VAL ALA CYS GLN VAL ALA ILE SER GLY SER ILE
+SEQRES 21 B 337 GLY TRP VAL GLY LEU ILE ILE PRO HIS LEU SER ARG MET
+SEQRES 22 B 337 LEU VAL GLY ALA ASN HIS GLN SER LEU LEU PRO CYS THR
+SEQRES 23 B 337 MET LEU VAL GLY ALA THR TYR MET LEU LEU VAL ASP ASN
+SEQRES 24 B 337 VAL ALA ARG SER LEU SER ASP ALA GLU ILE PRO ILE SER
+SEQRES 25 B 337 ILE LEU THR ALA LEU ILE GLY ALA PRO LEU PHE GLY VAL
+SEQRES 26 B 337 LEU VAL TYR LYS LEU LYS ARG GLY GLY MET ASN GLU
+SEQRES 1 D 253 MET ASN LYS ALA LEU SER VAL GLU ASN LEU GLY PHE TYR
+SEQRES 2 D 253 TYR GLN ALA GLU ASN PHE LEU PHE GLN GLN LEU ASN PHE
+SEQRES 3 D 253 ASP LEU ASN LYS GLY ASP ILE LEU ALA VAL LEU GLY GLN
+SEQRES 4 D 253 ASN GLY CYS GLY LYS SER THR LEU LEU ASP LEU LEU LEU
+SEQRES 5 D 253 GLY ILE HIS ARG PRO ILE GLN GLY LYS ILE GLU VAL TYR
+SEQRES 6 D 253 GLN SER ILE GLY PHE VAL PRO GLN PHE PHE SER SER PRO
+SEQRES 7 D 253 PHE ALA TYR SER VAL LEU ASP ILE VAL LEU MET GLY ARG
+SEQRES 8 D 253 SER THR HIS ILE ASN THR PHE ALA LYS PRO LYS SER HIS
+SEQRES 9 D 253 ASP TYR GLN VAL ALA MET GLN ALA LEU ASP TYR LEU ASN
+SEQRES 10 D 253 LEU THR HIS LEU ALA LYS ARG GLU PHE THR SER LEU SER
+SEQRES 11 D 253 GLY GLY GLN ARG GLN LEU ILE LEU ILE ALA ARG ALA ILE
+SEQRES 12 D 253 ALA SER GLU CYS LYS LEU ILE LEU LEU ASP GLU PRO THR
+SEQRES 13 D 253 SER ALA LEU ASP LEU ALA ASN GLN ASP ILE VAL LEU SER
+SEQRES 14 D 253 LEU LEU ILE ASP LEU ALA GLN SER GLN ASN MET THR VAL
+SEQRES 15 D 253 VAL PHE THR THR HIS GLN PRO ASN GLN VAL VAL ALA ILE
+SEQRES 16 D 253 ALA ASN LYS THR LEU LEU LEU ASN LYS GLN ASN PHE LYS
+SEQRES 17 D 253 PHE GLY GLU THR ARG ASN ILE LEU THR SER GLU ASN LEU
+SEQRES 18 D 253 THR ALA LEU PHE HIS LEU PRO MET PHE GLU GLN GLN ALA
+SEQRES 19 D 253 GLN TYR LYS GLU SER PHE PHE THR HIS PHE VAL PRO LEU
+SEQRES 20 D 253 TYR LYS THR LEU LEU LYS
+FORMUL 5 HOH *682(H2 O)
+HELIX 1 1 TYR A 6 LEU A 25 1 20
+HELIX 2 2 PRO A 52 VAL A 61 1 10
+HELIX 3 3 VAL A 61 PHE A 87 1 27
+HELIX 4 4 GLY A 98 PHE A 113 1 16
+HELIX 5 5 SER A 116 PHE A 140 1 25
+HELIX 6 6 SER A 146 ILE A 171 1 26
+HELIX 7 7 GLU A 176 LEU A 185 1 10
+HELIX 8 8 ASN A 193 LEU A 214 1 22
+HELIX 9 9 TRP A 216 LEU A 223 5 8
+HELIX 10 10 ASP A 224 LEU A 231 1 8
+HELIX 11 11 LYS A 234 GLY A 258 1 25
+HELIX 12 12 LEU A 265 GLY A 276 1 12
+HELIX 13 13 ASN A 278 LEU A 304 1 27
+HELIX 14 14 PRO A 310 LYS A 329 1 20
+HELIX 15 15 GLY C 43 LEU C 52 1 10
+HELIX 16 16 SER C 82 MET C 89 1 8
+HELIX 17 17 GLY C 90 ILE C 95 5 6
+HELIX 18 18 LYS C 102 LEU C 116 1 15
+HELIX 19 19 LEU C 118 ALA C 122 5 5
+HELIX 20 20 GLU C 125 LEU C 129 5 5
+HELIX 21 21 SER C 130 SER C 145 1 16
+HELIX 22 22 ASP C 160 SER C 177 1 18
+HELIX 23 23 GLN C 188 ALA C 196 1 9
+HELIX 24 24 THR C 212 LEU C 216 1 5
+HELIX 25 25 THR C 217 HIS C 226 1 10
+HELIX 26 26 TYR C 248 LEU C 252 5 5
+HELIX 27 27 SER B 5 GLY B 26 1 22
+HELIX 28 28 VAL B 57 VAL B 61 5 5
+HELIX 29 29 ARG B 62 PHE B 87 1 26
+HELIX 30 30 GLY B 98 PHE B 113 1 16
+HELIX 31 31 SER B 116 PHE B 138 1 23
+HELIX 32 32 LEU B 147 ILE B 171 1 25
+HELIX 33 33 GLU B 176 MET B 186 1 11
+HELIX 34 34 ASN B 193 LEU B 214 1 22
+HELIX 35 35 SER B 215 LEU B 223 5 9
+HELIX 36 36 ASP B 224 LEU B 231 1 8
+HELIX 37 37 LYS B 234 GLY B 258 1 25
+HELIX 38 38 ILE B 266 GLY B 276 1 11
+HELIX 39 39 ASN B 278 SER B 305 1 28
+HELIX 40 40 PRO B 310 TYR B 328 1 19
+HELIX 41 41 GLY D 43 GLY D 53 1 11
+HELIX 42 42 SER D 82 MET D 89 1 8
+HELIX 43 43 GLY D 90 ILE D 95 5 6
+HELIX 44 44 LYS D 102 LEU D 116 1 15
+HELIX 45 45 LEU D 118 ALA D 122 5 5
+HELIX 46 46 GLU D 125 LEU D 129 5 5
+HELIX 47 47 SER D 130 SER D 145 1 16
+HELIX 48 48 ASP D 160 GLN D 178 1 19
+HELIX 49 49 GLN D 188 ALA D 196 1 9
+HELIX 50 50 THR D 212 LEU D 216 1 5
+HELIX 51 51 THR D 217 HIS D 226 1 10
+SHEET 1 A 3 PHE C 19 ASN C 29 0
+SHEET 2 A 3 LYS C 3 TYR C 14 -1 N ALA C 4 O LEU C 28
+SHEET 3 A 3 GLN C 59 VAL C 64 -1 O GLU C 63 N SER C 6
+SHEET 1 B 6 ILE C 68 VAL C 71 0
+SHEET 2 B 6 LEU C 149 LEU C 152 1 O LEU C 149 N GLY C 69
+SHEET 3 B 6 THR C 181 THR C 186 1 O VAL C 183 N LEU C 152
+SHEET 4 B 6 ILE C 33 LEU C 37 1 N LEU C 34 O VAL C 182
+SHEET 5 B 6 LYS C 198 ASN C 203 1 O LEU C 200 N ALA C 35
+SHEET 6 B 6 ASN C 206 GLU C 211 -1 O LYS C 208 N LEU C 201
+SHEET 1 C 2 MET C 229 TYR C 236 0
+SHEET 2 C 2 SER C 239 PRO C 246 -1 O HIS C 243 N GLN C 232
+SHEET 1 D 3 LEU D 24 ASN D 29 0
+SHEET 2 D 3 LYS D 3 GLY D 11 -1 N ALA D 4 O LEU D 28
+SHEET 3 D 3 GLN D 59 VAL D 64 -1 O GLU D 63 N SER D 6
+SHEET 1 E 6 ILE D 68 VAL D 71 0
+SHEET 2 E 6 LEU D 149 LEU D 152 1 O LEU D 151 N VAL D 71
+SHEET 3 E 6 THR D 181 THR D 186 1 O VAL D 183 N LEU D 152
+SHEET 4 E 6 ILE D 33 GLY D 38 1 N LEU D 34 O VAL D 182
+SHEET 5 E 6 LYS D 198 LEU D 202 1 O LEU D 202 N LEU D 37
+SHEET 6 E 6 PHE D 207 GLU D 211 -1 O GLY D 210 N THR D 199
+SHEET 1 F 2 MET D 229 TYR D 236 0
+SHEET 2 F 2 SER D 239 PRO D 246 -1 O SER D 239 N TYR D 236
+CISPEP 1 ASP A 51 PRO A 52 0 -0.21
+CRYST1 97.846 142.465 150.268 90.00 90.00 90.00 P 21 21 21 8
+ORIGX1 1.000000 0.000000 0.000000 0.00000
+ORIGX2 0.000000 1.000000 0.000000 0.00000
+ORIGX3 0.000000 0.000000 1.000000 0.00000
+SCALE1 0.010220 0.000000 0.000000 0.00000
+SCALE2 0.000000 0.007019 0.000000 0.00000
+SCALE3 0.000000 0.000000 0.006655 0.00000
+ATOM 1 N TYR A 6 -23.166 -7.488 19.780 1.00 84.99 N
+ATOM 2 CA TYR A 6 -22.296 -7.260 20.972 1.00 85.30 C
+ATOM 3 C TYR A 6 -22.638 -8.213 22.115 1.00 84.73 C
+ATOM 4 O TYR A 6 -21.792 -8.985 22.564 1.00 84.22 O
+ATOM 5 CB TYR A 6 -22.429 -5.813 21.465 1.00 86.56 C
+ATOM 6 CG TYR A 6 -21.671 -5.527 22.749 1.00 87.86 C
+ATOM 7 CD1 TYR A 6 -22.221 -4.708 23.737 1.00 88.50 C
+ATOM 8 CD2 TYR A 6 -20.407 -6.076 22.979 1.00 88.78 C
+ATOM 9 CE1 TYR A 6 -21.533 -4.444 24.924 1.00 89.16 C
+ATOM 10 CE2 TYR A 6 -19.709 -5.817 24.161 1.00 89.23 C
+ATOM 11 CZ TYR A 6 -20.278 -5.002 25.129 1.00 89.37 C
+ATOM 12 OH TYR A 6 -19.598 -4.750 26.300 1.00 88.74 O
+ATOM 13 N PRO A 7 -23.888 -8.171 22.605 1.00 84.54 N
+ATOM 14 CA PRO A 7 -24.268 -9.065 23.704 1.00 83.86 C
+ATOM 15 C PRO A 7 -24.041 -10.527 23.336 1.00 82.66 C
+ATOM 16 O PRO A 7 -23.681 -11.346 24.181 1.00 82.89 O
+ATOM 17 CB PRO A 7 -25.743 -8.736 23.916 1.00 84.57 C
+ATOM 18 CG PRO A 7 -26.199 -8.374 22.530 1.00 84.68 C
+ATOM 19 CD PRO A 7 -25.074 -7.489 22.054 1.00 84.49 C
+ATOM 20 N LYS A 8 -24.251 -10.841 22.062 1.00 80.85 N
+ATOM 21 CA LYS A 8 -24.068 -12.198 21.569 1.00 79.35 C
+ATOM 22 C LYS A 8 -22.614 -12.629 21.731 1.00 77.29 C
+ATOM 23 O LYS A 8 -22.332 -13.803 21.964 1.00 77.76 O
+ATOM 24 CB LYS A 8 -24.480 -12.280 20.097 1.00 80.63 C
+ATOM 25 CG LYS A 8 -24.407 -13.674 19.500 1.00 82.54 C
+ATOM 26 CD LYS A 8 -24.903 -13.685 18.061 1.00 84.24 C
+ATOM 27 CE LYS A 8 -24.880 -15.092 17.474 1.00 85.26 C
+ATOM 28 NZ LYS A 8 -25.389 -15.121 16.070 1.00 86.27 N
+ATOM 29 N ILE A 9 -21.692 -11.678 21.609 1.00 74.96 N
+ATOM 30 CA ILE A 9 -20.269 -11.977 21.751 1.00 72.61 C
+ATOM 31 C ILE A 9 -19.894 -12.143 23.221 1.00 70.90 C
+ATOM 32 O ILE A 9 -19.156 -13.059 23.577 1.00 69.85 O
+ATOM 33 CB ILE A 9 -19.387 -10.864 21.128 1.00 72.53 C
+ATOM 34 CG1 ILE A 9 -19.612 -10.806 19.614 1.00 71.79 C
+ATOM 35 CG2 ILE A 9 -17.917 -11.128 21.434 1.00 71.18 C
+ATOM 36 CD1 ILE A 9 -18.834 -9.710 18.916 0.00 71.98 C
+ATOM 37 N LEU A 10 -20.405 -11.258 24.073 1.00 69.96 N
+ATOM 38 CA LEU A 10 -20.114 -11.330 25.499 1.00 70.21 C
+ATOM 39 C LEU A 10 -20.664 -12.614 26.097 1.00 71.29 C
+ATOM 40 O LEU A 10 -19.992 -13.284 26.883 1.00 71.58 O
+ATOM 41 CB LEU A 10 -20.717 -10.135 26.238 1.00 69.18 C
+ATOM 42 CG LEU A 10 -20.137 -8.750 25.951 1.00 69.62 C
+ATOM 43 CD1 LEU A 10 -20.744 -7.756 26.929 1.00 68.82 C
+ATOM 44 CD2 LEU A 10 -18.617 -8.769 26.091 1.00 68.57 C
+ATOM 45 N PHE A 11 -21.894 -12.952 25.724 1.00 71.90 N
+ATOM 46 CA PHE A 11 -22.532 -14.157 26.227 1.00 72.34 C
+ATOM 47 C PHE A 11 -21.742 -15.383 25.790 1.00 71.61 C
+ATOM 48 O PHE A 11 -21.643 -16.364 26.528 1.00 71.42 O
+ATOM 49 CB PHE A 11 -23.975 -14.237 25.721 1.00 73.81 C
+ATOM 50 CG PHE A 11 -24.717 -15.454 26.192 1.00 75.45 C
+ATOM 51 CD1 PHE A 11 -24.703 -16.628 25.443 1.00 75.74 C
+ATOM 52 CD2 PHE A 11 -25.417 -15.435 27.395 1.00 76.66 C
+ATOM 53 CE1 PHE A 11 -25.377 -17.767 25.886 1.00 76.30 C
+ATOM 54 CE2 PHE A 11 -26.094 -16.567 27.847 1.00 76.97 C
+ATOM 55 CZ PHE A 11 -26.073 -17.735 27.090 1.00 76.59 C
+ATOM 56 N GLY A 12 -21.170 -15.315 24.592 1.00 70.91 N
+ATOM 57 CA GLY A 12 -20.385 -16.424 24.081 1.00 69.84 C
+ATOM 58 C GLY A 12 -19.074 -16.597 24.829 1.00 69.44 C
+ATOM 59 O GLY A 12 -18.683 -17.716 25.161 1.00 68.67 O
+ATOM 60 N LEU A 13 -18.390 -15.488 25.095 1.00 68.78 N
+ATOM 61 CA LEU A 13 -17.123 -15.535 25.812 1.00 68.09 C
+ATOM 62 C LEU A 13 -17.334 -15.946 27.260 1.00 68.07 C
+ATOM 63 O LEU A 13 -16.511 -16.657 27.835 1.00 67.59 O
+ATOM 64 CB LEU A 13 -16.430 -14.174 25.765 1.00 66.92 C
+ATOM 65 CG LEU A 13 -15.925 -13.725 24.395 1.00 66.91 C
+ATOM 66 CD1 LEU A 13 -15.236 -12.372 24.532 1.00 66.32 C
+ATOM 67 CD2 LEU A 13 -14.970 -14.768 23.827 1.00 65.13 C
+ATOM 68 N THR A 14 -18.436 -15.490 27.848 1.00 69.17 N
+ATOM 69 CA THR A 14 -18.750 -15.823 29.231 1.00 70.47 C
+ATOM 70 C THR A 14 -19.257 -17.265 29.295 1.00 70.97 C
+ATOM 71 O THR A 14 -19.623 -17.764 30.356 1.00 71.52 O
+ATOM 72 CB THR A 14 -19.812 -14.860 29.812 1.00 70.50 C
+ATOM 73 OG1 THR A 14 -19.996 -15.130 31.208 1.00 70.75 O
+ATOM 74 CG2 THR A 14 -21.135 -15.028 29.091 1.00 72.18 C
+ATOM 75 N LEU A 15 -19.269 -17.925 28.140 1.00 71.58 N
+ATOM 76 CA LEU A 15 -19.693 -19.316 28.039 1.00 71.65 C
+ATOM 77 C LEU A 15 -18.433 -20.175 28.106 1.00 71.33 C
+ATOM 78 O LEU A 15 -18.364 -21.126 28.882 1.00 71.94 O
+ATOM 79 CB LEU A 15 -20.406 -19.567 26.710 1.00 73.23 C
+ATOM 80 CG LEU A 15 -21.022 -20.955 26.516 1.00 74.67 C
+ATOM 81 CD1 LEU A 15 -22.367 -21.009 27.222 1.00 74.66 C
+ATOM 82 CD2 LEU A 15 -21.195 -21.248 25.032 1.00 74.78 C
+ATOM 83 N LEU A 16 -17.440 -19.833 27.284 1.00 70.85 N
+ATOM 84 CA LEU A 16 -16.169 -20.560 27.262 1.00 69.85 C
+ATOM 85 C LEU A 16 -15.546 -20.513 28.648 1.00 67.90 C
+ATOM 86 O LEU A 16 -14.964 -21.489 29.114 1.00 67.15 O
+ATOM 87 CB LEU A 16 -15.186 -19.926 26.273 1.00 70.69 C
+ATOM 88 CG LEU A 16 -15.425 -20.030 24.769 1.00 72.54 C
+ATOM 89 CD1 LEU A 16 -14.239 -19.402 24.055 1.00 73.03 C
+ATOM 90 CD2 LEU A 16 -15.576 -21.485 24.347 1.00 73.34 C
+ATOM 91 N LEU A 17 -15.663 -19.356 29.287 1.00 65.98 N
+ATOM 92 CA LEU A 17 -15.131 -19.147 30.622 1.00 65.42 C
+ATOM 93 C LEU A 17 -15.616 -20.281 31.530 1.00 65.03 C
+ATOM 94 O LEU A 17 -14.826 -20.908 32.234 1.00 64.78 O
+ATOM 95 CB LEU A 17 -15.613 -17.792 31.151 1.00 65.43 C
+ATOM 96 CG LEU A 17 -15.053 -17.175 32.438 1.00 65.86 C
+ATOM 97 CD1 LEU A 17 -15.312 -18.085 33.629 1.00 65.64 C
+ATOM 98 CD2 LEU A 17 -13.577 -16.918 32.266 1.00 66.40 C
+ATOM 99 N VAL A 18 -16.919 -20.548 31.501 1.00 64.68 N
+ATOM 100 CA VAL A 18 -17.503 -21.602 32.325 1.00 63.65 C
+ATOM 101 C VAL A 18 -17.130 -22.992 31.819 1.00 62.88 C
+ATOM 102 O VAL A 18 -16.723 -23.855 32.596 1.00 62.45 O
+ATOM 103 CB VAL A 18 -19.039 -21.480 32.376 1.00 64.39 C
+ATOM 104 CG1 VAL A 18 -19.636 -22.682 33.095 1.00 65.80 C
+ATOM 105 CG2 VAL A 18 -19.429 -20.192 33.090 1.00 63.76 C
+ATOM 106 N ILE A 19 -17.267 -23.204 30.515 1.00 61.85 N
+ATOM 107 CA ILE A 19 -16.934 -24.489 29.915 1.00 61.69 C
+ATOM 108 C ILE A 19 -15.488 -24.900 30.205 1.00 61.60 C
+ATOM 109 O ILE A 19 -15.220 -26.061 30.523 1.00 61.80 O
+ATOM 110 CB ILE A 19 -17.157 -24.457 28.386 1.00 63.16 C
+ATOM 111 CG1 ILE A 19 -18.646 -24.250 28.082 1.00 63.42 C
+ATOM 112 CG2 ILE A 19 -16.656 -25.744 27.755 1.00 62.94 C
+ATOM 113 CD1 ILE A 19 -18.966 -24.152 26.605 0.00 63.52 C
+ATOM 114 N THR A 20 -14.556 -23.954 30.102 1.00 60.30 N
+ATOM 115 CA THR A 20 -13.150 -24.253 30.360 1.00 59.01 C
+ATOM 116 C THR A 20 -12.890 -24.418 31.856 1.00 57.61 C
+ATOM 117 O THR A 20 -11.990 -25.150 32.256 1.00 56.20 O
+ATOM 118 CB THR A 20 -12.217 -23.147 29.821 1.00 59.79 C
+ATOM 119 OG1 THR A 20 -12.427 -21.941 30.563 1.00 62.81 O
+ATOM 120 CG2 THR A 20 -12.490 -22.883 28.349 1.00 60.57 C
+ATOM 121 N ALA A 21 -13.672 -23.729 32.679 1.00 57.11 N
+ATOM 122 CA ALA A 21 -13.520 -23.827 34.125 1.00 58.20 C
+ATOM 123 C ALA A 21 -13.938 -25.233 34.551 1.00 59.70 C
+ATOM 124 O ALA A 21 -13.218 -25.917 35.286 1.00 58.46 O
+ATOM 125 CB ALA A 21 -14.392 -22.787 34.821 1.00 56.75 C
+ATOM 126 N VAL A 22 -15.107 -25.656 34.080 1.00 60.17 N
+ATOM 127 CA VAL A 22 -15.619 -26.979 34.401 1.00 60.85 C
+ATOM 128 C VAL A 22 -14.646 -28.031 33.888 1.00 61.21 C
+ATOM 129 O VAL A 22 -14.253 -28.935 34.628 1.00 60.34 O
+ATOM 130 CB VAL A 22 -17.016 -27.211 33.769 1.00 61.51 C
+ATOM 131 CG1 VAL A 22 -17.400 -28.685 33.862 1.00 61.36 C
+ATOM 132 CG2 VAL A 22 -18.054 -26.353 34.488 1.00 60.83 C
+ATOM 133 N ILE A 23 -14.251 -27.903 32.625 1.00 60.84 N
+ATOM 134 CA ILE A 23 -13.318 -28.850 32.028 1.00 61.50 C
+ATOM 135 C ILE A 23 -12.031 -28.934 32.850 1.00 62.28 C
+ATOM 136 O ILE A 23 -11.394 -29.987 32.917 1.00 63.04 O
+ATOM 137 CB ILE A 23 -12.983 -28.457 30.569 1.00 61.55 C
+ATOM 138 CG1 ILE A 23 -14.226 -28.627 29.690 1.00 61.61 C
+ATOM 139 CG2 ILE A 23 -11.850 -29.316 30.038 1.00 61.25 C
+ATOM 140 CD1 ILE A 23 -14.021 -28.214 28.247 0.00 61.77 C
+ATOM 141 N SER A 24 -11.656 -27.827 33.483 1.00 62.18 N
+ATOM 142 CA SER A 24 -10.449 -27.798 34.303 1.00 62.23 C
+ATOM 143 C SER A 24 -10.523 -28.875 35.380 1.00 62.31 C
+ATOM 144 O SER A 24 -9.526 -29.532 35.689 1.00 61.96 O
+ATOM 145 CB SER A 24 -10.283 -26.427 34.967 1.00 61.70 C
+ATOM 146 OG SER A 24 -10.039 -25.417 34.006 1.00 61.07 O
+ATOM 147 N LEU A 25 -11.713 -29.047 35.949 1.00 61.93 N
+ATOM 148 CA LEU A 25 -11.932 -30.044 36.991 1.00 61.42 C
+ATOM 149 C LEU A 25 -11.560 -31.440 36.506 1.00 61.05 C
+ATOM 150 O LEU A 25 -11.377 -32.351 37.310 1.00 61.25 O
+ATOM 151 CB LEU A 25 -13.395 -30.033 37.425 1.00 60.18 C
+ATOM 152 CG LEU A 25 -13.924 -28.684 37.903 1.00 59.60 C
+ATOM 153 CD1 LEU A 25 -15.430 -28.774 38.125 1.00 58.70 C
+ATOM 154 CD2 LEU A 25 -13.198 -28.276 39.176 1.00 57.55 C
+ATOM 155 N GLY A 26 -11.446 -31.596 35.190 1.00 60.95 N
+ATOM 156 CA GLY A 26 -11.101 -32.883 34.618 1.00 61.97 C
+ATOM 157 C GLY A 26 -9.617 -33.093 34.372 1.00 63.47 C
+ATOM 158 O GLY A 26 -9.232 -33.900 33.527 1.00 63.50 O
+ATOM 159 N ILE A 27 -8.779 -32.374 35.108 1.00 64.79 N
+ATOM 160 CA ILE A 27 -7.336 -32.502 34.952 1.00 66.83 C
+ATOM 161 C ILE A 27 -6.645 -32.631 36.307 1.00 67.90 C
+ATOM 162 O ILE A 27 -7.024 -31.970 37.276 1.00 67.68 O
+ATOM 163 CB ILE A 27 -6.743 -31.280 34.214 1.00 67.74 C
+ATOM 164 CG1 ILE A 27 -7.369 -31.151 32.824 1.00 68.04 C
+ATOM 165 CG2 ILE A 27 -5.230 -31.424 34.103 1.00 68.20 C
+ATOM 166 CD1 ILE A 27 -6.891 -29.945 32.041 0.00 67.87 C
+ATOM 167 N GLY A 28 -5.633 -33.489 36.371 1.00 69.67 N
+ATOM 168 CA GLY A 28 -4.899 -33.673 37.610 1.00 72.11 C
+ATOM 169 C GLY A 28 -5.289 -34.893 38.424 1.00 73.83 C
+ATOM 170 O GLY A 28 -6.224 -35.620 38.082 1.00 74.68 O
+ATOM 171 N ARG A 29 -4.555 -35.114 39.509 1.00 74.51 N
+ATOM 172 CA ARG A 29 -4.799 -36.235 40.406 1.00 74.74 C
+ATOM 173 C ARG A 29 -6.207 -36.102 40.982 1.00 74.48 C
+ATOM 174 O ARG A 29 -6.681 -34.990 41.216 1.00 73.39 O
+ATOM 175 CB ARG A 29 -3.774 -36.215 41.543 1.00 76.09 C
+ATOM 176 CG ARG A 29 -3.750 -37.464 42.405 1.00 79.60 C
+ATOM 177 CD ARG A 29 -2.873 -38.555 41.790 1.00 82.72 C
+ATOM 178 NE ARG A 29 -2.880 -39.783 42.585 1.00 83.86 N
+ATOM 179 CZ ARG A 29 -2.585 -39.842 43.881 1.00 83.87 C
+ATOM 180 NH1 ARG A 29 -2.619 -41.005 44.519 1.00 83.46 N
+ATOM 181 NH2 ARG A 29 -2.260 -38.737 44.543 1.00 83.41 N
+ATOM 182 N TYR A 30 -6.873 -37.232 41.204 1.00 75.02 N
+ATOM 183 CA TYR A 30 -8.224 -37.233 41.761 1.00 75.44 C
+ATOM 184 C TYR A 30 -9.173 -36.322 40.986 1.00 75.02 C
+ATOM 185 O TYR A 30 -9.965 -35.599 41.584 1.00 74.05 O
+ATOM 186 CB TYR A 30 -8.186 -36.781 43.225 1.00 77.12 C
+ATOM 187 CG TYR A 30 -7.430 -37.703 44.164 1.00 79.53 C
+ATOM 188 CD1 TYR A 30 -6.957 -37.236 45.390 1.00 80.60 C
+ATOM 189 CD2 TYR A 30 -7.206 -39.041 43.842 1.00 80.56 C
+ATOM 190 CE1 TYR A 30 -6.280 -38.077 46.271 1.00 81.57 C
+ATOM 191 CE2 TYR A 30 -6.531 -39.890 44.717 1.00 81.06 C
+ATOM 192 CZ TYR A 30 -6.070 -39.402 45.929 1.00 81.12 C
+ATOM 193 OH TYR A 30 -5.401 -40.234 46.801 1.00 81.01 O
+ATOM 194 N SER A 31 -9.100 -36.362 39.660 1.00 75.86 N
+ATOM 195 CA SER A 31 -9.958 -35.522 38.828 1.00 78.95 C
+ATOM 196 C SER A 31 -11.230 -36.236 38.360 1.00 80.81 C
+ATOM 197 O SER A 31 -11.680 -37.199 38.981 1.00 81.74 O
+ATOM 198 CB SER A 31 -9.170 -35.013 37.611 1.00 78.42 C
+ATOM 199 OG SER A 31 -8.680 -36.082 36.815 1.00 78.11 O
+ATOM 200 N LEU A 32 -11.814 -35.736 37.273 1.00 82.52 N
+ATOM 201 CA LEU A 32 -13.021 -36.309 36.681 1.00 83.55 C
+ATOM 202 C LEU A 32 -12.652 -36.726 35.263 1.00 86.26 C
+ATOM 203 O LEU A 32 -11.518 -36.503 34.835 1.00 86.37 O
+ATOM 204 CB LEU A 32 -14.145 -35.271 36.650 1.00 81.58 C
+ATOM 205 CG LEU A 32 -14.816 -34.895 37.978 1.00 80.76 C
+ATOM 206 CD1 LEU A 32 -13.777 -34.488 39.006 1.00 80.72 C
+ATOM 207 CD2 LEU A 32 -15.802 -33.762 37.740 1.00 79.54 C
+ATOM 208 N SER A 33 -13.588 -37.324 34.529 1.00 89.58 N
+ATOM 209 CA SER A 33 -13.289 -37.761 33.163 1.00 92.43 C
+ATOM 210 C SER A 33 -14.465 -37.697 32.192 1.00 94.01 C
+ATOM 211 O SER A 33 -14.303 -37.316 31.032 1.00 93.58 O
+ATOM 212 CB SER A 33 -12.731 -39.189 33.182 1.00 92.84 C
+ATOM 213 OG SER A 33 -12.422 -39.636 31.872 1.00 93.42 O
+ATOM 214 N VAL A 34 -15.643 -38.083 32.664 1.00 96.85 N
+ATOM 215 CA VAL A 34 -16.835 -38.073 31.825 1.00 99.00 C
+ATOM 216 C VAL A 34 -18.004 -37.290 32.430 1.00100.50 C
+ATOM 217 O VAL A 34 -18.890 -36.835 31.703 1.00100.76 O
+ATOM 218 CB VAL A 34 -17.304 -39.516 31.514 1.00 98.72 C
+ATOM 219 CG1 VAL A 34 -17.708 -40.223 32.798 1.00 98.58 C
+ATOM 220 CG2 VAL A 34 -18.458 -39.489 30.525 1.00 98.88 C
+ATOM 221 N PRO A 35 -18.027 -37.122 33.767 1.00101.53 N
+ATOM 222 CA PRO A 35 -19.136 -36.374 34.365 1.00102.25 C
+ATOM 223 C PRO A 35 -19.360 -35.015 33.703 1.00103.44 C
+ATOM 224 O PRO A 35 -18.506 -34.128 33.771 1.00103.21 O
+ATOM 225 CB PRO A 35 -18.712 -36.250 35.825 1.00102.17 C
+ATOM 226 CG PRO A 35 -17.980 -37.531 36.058 1.00101.40 C
+ATOM 227 CD PRO A 35 -17.124 -37.633 34.816 1.00101.62 C
+ATOM 228 N GLN A 36 -20.514 -34.871 33.056 1.00104.65 N
+ATOM 229 CA GLN A 36 -20.878 -33.630 32.380 1.00105.18 C
+ATOM 230 C GLN A 36 -21.685 -32.777 33.357 1.00105.21 C
+ATOM 231 O GLN A 36 -22.893 -32.973 33.520 1.00105.30 O
+ATOM 232 CB GLN A 36 -21.713 -33.940 31.132 1.00105.09 C
+ATOM 233 CG GLN A 36 -21.872 -32.777 30.155 1.00105.97 C
+ATOM 234 CD GLN A 36 -22.688 -31.624 30.715 1.00106.33 C
+ATOM 235 OE1 GLN A 36 -23.847 -31.794 31.095 1.00106.54 O
+ATOM 236 NE2 GLN A 36 -22.084 -30.440 30.761 1.00106.02 N
+ATOM 237 N ILE A 37 -21.007 -31.837 34.010 1.00104.63 N
+ATOM 238 CA ILE A 37 -21.647 -30.957 34.982 1.00103.65 C
+ATOM 239 C ILE A 37 -22.244 -29.724 34.311 1.00103.23 C
+ATOM 240 O ILE A 37 -22.695 -29.783 33.167 1.00102.51 O
+ATOM 241 CB ILE A 37 -20.639 -30.495 36.060 1.00103.33 C
+ATOM 242 CG1 ILE A 37 -20.025 -31.713 36.756 1.00102.74 C
+ATOM 243 CG2 ILE A 37 -21.336 -29.605 37.077 1.00102.57 C
+ATOM 244 CD1 ILE A 37 -18.977 -31.366 37.795 0.00101.93 C
+ATOM 245 N ASP A 51 -15.206 -36.708 45.993 1.00 89.41 N
+ATOM 246 CA ASP A 51 -16.369 -37.575 45.906 1.00 88.88 C
+ATOM 247 C ASP A 51 -16.020 -38.959 46.452 1.00 88.36 C
+ATOM 248 O ASP A 51 -16.038 -39.948 45.716 1.00 88.05 O
+ATOM 249 CB ASP A 51 -16.822 -37.685 44.449 1.00 89.41 C
+ATOM 250 CG ASP A 51 -18.210 -38.264 44.314 1.00 88.97 C
+ATOM 251 OD1 ASP A 51 -18.430 -39.388 44.805 1.00 89.21 O
+ATOM 252 OD2 ASP A 51 -19.079 -37.594 43.716 1.00 89.38 O
+ATOM 253 N PRO A 52 -15.676 -39.040 47.752 1.00 87.41 N
+ATOM 254 CA PRO A 52 -15.605 -37.908 48.684 1.00 86.06 C
+ATOM 255 C PRO A 52 -14.274 -37.165 48.549 1.00 84.59 C
+ATOM 256 O PRO A 52 -14.174 -35.977 48.865 1.00 84.40 O
+ATOM 257 CB PRO A 52 -15.757 -38.582 50.040 1.00 85.89 C
+ATOM 258 CG PRO A 52 -14.994 -39.849 49.839 1.00 86.68 C
+ATOM 259 CD PRO A 52 -15.467 -40.313 48.469 1.00 87.02 C
+ATOM 260 N VAL A 53 -13.257 -37.879 48.073 1.00 82.29 N
+ATOM 261 CA VAL A 53 -11.931 -37.306 47.881 1.00 80.10 C
+ATOM 262 C VAL A 53 -11.964 -36.237 46.786 1.00 80.02 C
+ATOM 263 O VAL A 53 -11.461 -35.128 46.972 1.00 79.50 O
+ATOM 264 CB VAL A 53 -10.906 -38.406 47.504 1.00 78.84 C
+ATOM 265 CG1 VAL A 53 -11.353 -39.137 46.253 1.00 77.19 C
+ATOM 266 CG2 VAL A 53 -9.537 -37.794 47.297 1.00 78.39 C
+ATOM 267 N GLN A 54 -12.563 -36.580 45.649 1.00 79.14 N
+ATOM 268 CA GLN A 54 -12.683 -35.667 44.518 1.00 78.62 C
+ATOM 269 C GLN A 54 -13.308 -34.347 44.952 1.00 78.30 C
+ATOM 270 O GLN A 54 -12.826 -33.269 44.604 1.00 78.34 O
+ATOM 271 CB GLN A 54 -13.556 -36.292 43.430 1.00 78.10 C
+ATOM 272 CG GLN A 54 -12.965 -37.520 42.763 1.00 78.01 C
+ATOM 273 CD GLN A 54 -13.940 -38.178 41.805 1.00 77.91 C
+ATOM 274 OE1 GLN A 54 -13.565 -39.042 41.014 1.00 78.55 O
+ATOM 275 NE2 GLN A 54 -15.204 -37.776 41.878 1.00 77.47 N
+ATOM 276 N GLN A 55 -14.388 -34.450 45.715 1.00 77.80 N
+ATOM 277 CA GLN A 55 -15.112 -33.290 46.200 1.00 77.73 C
+ATOM 278 C GLN A 55 -14.224 -32.365 47.023 1.00 77.19 C
+ATOM 279 O GLN A 55 -14.375 -31.146 46.967 1.00 77.64 O
+ATOM 280 CB GLN A 55 -16.319 -33.749 47.023 1.00 78.99 C
+ATOM 281 CG GLN A 55 -17.288 -32.642 47.404 1.00 80.74 C
+ATOM 282 CD GLN A 55 -18.593 -33.183 47.964 1.00 82.49 C
+ATOM 283 OE1 GLN A 55 -19.479 -32.420 48.352 1.00 83.21 O
+ATOM 284 NE2 GLN A 55 -18.718 -34.507 48.003 1.00 82.37 N
+ATOM 285 N GLN A 56 -13.297 -32.939 47.785 1.00 76.29 N
+ATOM 286 CA GLN A 56 -12.399 -32.130 48.604 1.00 74.95 C
+ATOM 287 C GLN A 56 -11.260 -31.547 47.766 1.00 72.92 C
+ATOM 288 O GLN A 56 -10.754 -30.465 48.062 1.00 72.68 O
+ATOM 289 CB GLN A 56 -11.831 -32.960 49.759 1.00 75.85 C
+ATOM 290 CG GLN A 56 -12.870 -33.370 50.790 1.00 78.00 C
+ATOM 291 CD GLN A 56 -12.254 -34.061 51.993 1.00 80.23 C
+ATOM 292 OE1 GLN A 56 -11.439 -33.475 52.708 1.00 81.32 O
+ATOM 293 NE2 GLN A 56 -12.641 -35.315 52.223 1.00 80.45 N
+ATOM 294 N VAL A 57 -10.861 -32.271 46.725 1.00 70.26 N
+ATOM 295 CA VAL A 57 -9.801 -31.811 45.839 1.00 68.64 C
+ATOM 296 C VAL A 57 -10.322 -30.633 45.019 1.00 67.50 C
+ATOM 297 O VAL A 57 -9.573 -29.717 44.681 1.00 67.10 O
+ATOM 298 CB VAL A 57 -9.338 -32.943 44.889 1.00 68.84 C
+ATOM 299 CG1 VAL A 57 -8.494 -32.377 43.757 1.00 68.37 C
+ATOM 300 CG2 VAL A 57 -8.525 -33.960 45.671 1.00 69.44 C
+ATOM 301 N ILE A 58 -11.614 -30.661 44.714 1.00 65.28 N
+ATOM 302 CA ILE A 58 -12.245 -29.596 43.953 1.00 63.62 C
+ATOM 303 C ILE A 58 -12.407 -28.333 44.798 1.00 63.76 C
+ATOM 304 O ILE A 58 -11.972 -27.257 44.398 1.00 63.90 O
+ATOM 305 CB ILE A 58 -13.636 -30.038 43.423 1.00 63.02 C
+ATOM 306 CG1 ILE A 58 -13.461 -31.003 42.248 1.00 61.71 C
+ATOM 307 CG2 ILE A 58 -14.462 -28.823 43.010 1.00 62.13 C
+ATOM 308 CD1 ILE A 58 -14.765 -31.537 41.689 0.00 62.22 C
+ATOM 309 N PHE A 59 -13.014 -28.469 45.972 1.00 63.57 N
+ATOM 310 CA PHE A 59 -13.253 -27.322 46.846 1.00 65.08 C
+ATOM 311 C PHE A 59 -12.027 -26.698 47.513 1.00 64.74 C
+ATOM 312 O PHE A 59 -11.967 -25.477 47.679 1.00 63.94 O
+ATOM 313 CB PHE A 59 -14.269 -27.693 47.937 1.00 67.02 C
+ATOM 314 CG PHE A 59 -15.663 -27.963 47.420 1.00 70.27 C
+ATOM 315 CD1 PHE A 59 -16.642 -28.477 48.270 1.00 71.63 C
+ATOM 316 CD2 PHE A 59 -15.999 -27.711 46.091 1.00 70.80 C
+ATOM 317 CE1 PHE A 59 -17.934 -28.739 47.802 1.00 72.55 C
+ATOM 318 CE2 PHE A 59 -17.287 -27.969 45.615 1.00 71.39 C
+ATOM 319 CZ PHE A 59 -18.255 -28.484 46.471 1.00 72.08 C
+ATOM 320 N GLN A 60 -11.053 -27.519 47.891 1.00 64.51 N
+ATOM 321 CA GLN A 60 -9.872 -27.005 48.576 1.00 64.06 C
+ATOM 322 C GLN A 60 -8.624 -26.810 47.709 1.00 62.39 C
+ATOM 323 O GLN A 60 -7.747 -26.017 48.056 1.00 61.52 O
+ATOM 324 CB GLN A 60 -9.535 -27.909 49.771 1.00 65.73 C
+ATOM 325 CG GLN A 60 -10.725 -28.185 50.691 1.00 70.15 C
+ATOM 326 CD GLN A 60 -10.340 -28.900 51.985 1.00 73.13 C
+ATOM 327 OE1 GLN A 60 -11.198 -29.454 52.678 1.00 73.10 O
+ATOM 328 NE2 GLN A 60 -9.051 -28.878 52.322 1.00 73.62 N
+ATOM 329 N VAL A 61 -8.541 -27.511 46.583 1.00 60.58 N
+ATOM 330 CA VAL A 61 -7.371 -27.382 45.723 1.00 59.87 C
+ATOM 331 C VAL A 61 -7.646 -26.772 44.346 1.00 59.53 C
+ATOM 332 O VAL A 61 -7.299 -25.622 44.088 1.00 58.65 O
+ATOM 333 CB VAL A 61 -6.676 -28.757 45.522 1.00 60.48 C
+ATOM 334 CG1 VAL A 61 -5.485 -28.616 44.584 1.00 59.25 C
+ATOM 335 CG2 VAL A 61 -6.224 -29.314 46.866 1.00 59.72 C
+ATOM 336 N ARG A 62 -8.271 -27.559 43.477 1.00 59.37 N
+ATOM 337 CA ARG A 62 -8.584 -27.164 42.107 1.00 59.05 C
+ATOM 338 C ARG A 62 -9.353 -25.853 41.919 1.00 59.53 C
+ATOM 339 O ARG A 62 -8.875 -24.939 41.246 1.00 61.00 O
+ATOM 340 CB ARG A 62 -9.348 -28.298 41.430 1.00 58.92 C
+ATOM 341 CG ARG A 62 -9.194 -28.338 39.929 1.00 61.63 C
+ATOM 342 CD ARG A 62 -8.822 -29.740 39.498 1.00 62.88 C
+ATOM 343 NE ARG A 62 -7.576 -30.176 40.124 1.00 63.84 N
+ATOM 344 CZ ARG A 62 -7.225 -31.449 40.285 1.00 64.11 C
+ATOM 345 NH1 ARG A 62 -6.069 -31.752 40.862 1.00 62.43 N
+ATOM 346 NH2 ARG A 62 -8.037 -32.419 39.884 1.00 63.45 N
+ATOM 347 N LEU A 63 -10.545 -25.763 42.499 1.00 58.62 N
+ATOM 348 CA LEU A 63 -11.362 -24.562 42.363 1.00 57.09 C
+ATOM 349 C LEU A 63 -10.578 -23.292 42.686 1.00 56.48 C
+ATOM 350 O LEU A 63 -10.609 -22.329 41.921 1.00 56.73 O
+ATOM 351 CB LEU A 63 -12.603 -24.658 43.256 1.00 55.89 C
+ATOM 352 CG LEU A 63 -13.650 -23.545 43.150 1.00 57.37 C
+ATOM 353 CD1 LEU A 63 -14.135 -23.425 41.710 1.00 55.57 C
+ATOM 354 CD2 LEU A 63 -14.819 -23.849 44.087 1.00 55.80 C
+ATOM 355 N PRO A 64 -9.863 -23.273 43.825 1.00 55.77 N
+ATOM 356 CA PRO A 64 -9.076 -22.102 44.225 1.00 54.20 C
+ATOM 357 C PRO A 64 -8.091 -21.638 43.147 1.00 53.77 C
+ATOM 358 O PRO A 64 -7.939 -20.435 42.918 1.00 51.30 O
+ATOM 359 CB PRO A 64 -8.360 -22.583 45.486 1.00 54.43 C
+ATOM 360 CG PRO A 64 -9.320 -23.558 46.058 1.00 54.60 C
+ATOM 361 CD PRO A 64 -9.775 -24.328 44.850 1.00 55.78 C
+ATOM 362 N ARG A 65 -7.420 -22.588 42.493 1.00 52.20 N
+ATOM 363 CA ARG A 65 -6.464 -22.233 41.452 1.00 53.06 C
+ATOM 364 C ARG A 65 -7.190 -21.749 40.198 1.00 52.88 C
+ATOM 365 O ARG A 65 -6.772 -20.776 39.573 1.00 54.38 O
+ATOM 366 CB ARG A 65 -5.555 -23.416 41.082 1.00 51.06 C
+ATOM 367 CG ARG A 65 -4.325 -22.961 40.292 1.00 52.84 C
+ATOM 368 CD ARG A 65 -3.703 -24.021 39.384 1.00 50.49 C
+ATOM 369 NE ARG A 65 -2.682 -24.818 40.052 1.00 50.94 N
+ATOM 370 CZ ARG A 65 -1.557 -25.232 39.474 1.00 51.78 C
+ATOM 371 NH1 ARG A 65 -1.292 -24.920 38.210 1.00 50.17 N
+ATOM 372 NH2 ARG A 65 -0.699 -25.974 40.159 1.00 52.35 N
+ATOM 373 N ILE A 66 -8.273 -22.431 39.836 1.00 53.21 N
+ATOM 374 CA ILE A 66 -9.057 -22.069 38.656 1.00 52.09 C
+ATOM 375 C ILE A 66 -9.552 -20.623 38.732 1.00 52.16 C
+ATOM 376 O ILE A 66 -9.406 -19.857 37.779 1.00 52.20 O
+ATOM 377 CB ILE A 66 -10.279 -23.004 38.488 1.00 52.37 C
+ATOM 378 CG1 ILE A 66 -9.809 -24.444 38.250 1.00 50.90 C
+ATOM 379 CG2 ILE A 66 -11.148 -22.525 37.328 1.00 51.21 C
+ATOM 380 CD1 ILE A 66 -10.935 -25.453 38.175 0.00 51.61 C
+ATOM 381 N LEU A 67 -10.129 -20.252 39.871 1.00 50.43 N
+ATOM 382 CA LEU A 67 -10.641 -18.902 40.053 1.00 49.76 C
+ATOM 383 C LEU A 67 -9.513 -17.875 40.151 1.00 49.45 C
+ATOM 384 O LEU A 67 -9.692 -16.713 39.783 1.00 48.40 O
+ATOM 385 CB LEU A 67 -11.535 -18.833 41.300 1.00 48.98 C
+ATOM 386 CG LEU A 67 -12.813 -19.687 41.251 1.00 50.12 C
+ATOM 387 CD1 LEU A 67 -13.591 -19.547 42.549 1.00 49.04 C
+ATOM 388 CD2 LEU A 67 -13.677 -19.255 40.076 1.00 49.83 C
+ATOM 389 N THR A 68 -8.355 -18.303 40.647 1.00 47.84 N
+ATOM 390 CA THR A 68 -7.210 -17.408 40.774 1.00 47.23 C
+ATOM 391 C THR A 68 -6.658 -17.080 39.382 1.00 47.48 C
+ATOM 392 O THR A 68 -6.332 -15.930 39.089 1.00 45.96 O
+ATOM 393 CB THR A 68 -6.092 -18.041 41.639 1.00 46.86 C
+ATOM 394 OG1 THR A 68 -6.570 -18.222 42.979 1.00 46.62 O
+ATOM 395 CG2 THR A 68 -4.859 -17.141 41.675 1.00 45.76 C
+ATOM 396 N ALA A 69 -6.559 -18.094 38.529 1.00 45.76 N
+ATOM 397 CA ALA A 69 -6.066 -17.889 37.181 1.00 46.14 C
+ATOM 398 C ALA A 69 -7.034 -16.966 36.452 1.00 47.41 C
+ATOM 399 O ALA A 69 -6.617 -16.013 35.794 1.00 46.81 O
+ATOM 400 CB ALA A 69 -5.956 -19.218 36.447 1.00 44.56 C
+ATOM 401 N LEU A 70 -8.328 -17.249 36.585 1.00 47.47 N
+ATOM 402 CA LEU A 70 -9.365 -16.452 35.939 1.00 46.43 C
+ATOM 403 C LEU A 70 -9.308 -14.962 36.290 1.00 46.23 C
+ATOM 404 O LEU A 70 -9.337 -14.113 35.402 1.00 46.67 O
+ATOM 405 CB LEU A 70 -10.757 -17.001 36.286 1.00 45.68 C
+ATOM 406 CG LEU A 70 -11.202 -18.319 35.642 1.00 45.74 C
+ATOM 407 CD1 LEU A 70 -12.603 -18.668 36.119 1.00 43.86 C
+ATOM 408 CD2 LEU A 70 -11.177 -18.202 34.128 1.00 42.48 C
+ATOM 409 N CYS A 71 -9.234 -14.647 37.577 1.00 44.97 N
+ATOM 410 CA CYS A 71 -9.190 -13.258 38.019 1.00 45.32 C
+ATOM 411 C CYS A 71 -7.867 -12.573 37.684 1.00 45.69 C
+ATOM 412 O CYS A 71 -7.834 -11.379 37.392 1.00 44.63 O
+ATOM 413 CB CYS A 71 -9.444 -13.175 39.526 1.00 46.09 C
+ATOM 414 SG CYS A 71 -11.099 -13.725 40.045 1.00 53.09 S
+ATOM 415 N VAL A 72 -6.773 -13.324 37.736 1.00 43.89 N
+ATOM 416 CA VAL A 72 -5.471 -12.757 37.433 1.00 41.53 C
+ATOM 417 C VAL A 72 -5.341 -12.502 35.935 1.00 41.24 C
+ATOM 418 O VAL A 72 -4.706 -11.539 35.514 1.00 41.42 O
+ATOM 419 CB VAL A 72 -4.337 -13.686 37.938 1.00 40.80 C
+ATOM 420 CG1 VAL A 72 -3.006 -13.342 37.267 1.00 37.58 C
+ATOM 421 CG2 VAL A 72 -4.205 -13.530 39.446 1.00 38.19 C
+ATOM 422 N GLY A 73 -5.960 -13.359 35.134 1.00 41.12 N
+ATOM 423 CA GLY A 73 -5.906 -13.189 33.696 1.00 41.06 C
+ATOM 424 C GLY A 73 -6.728 -11.974 33.309 1.00 42.55 C
+ATOM 425 O GLY A 73 -6.328 -11.171 32.461 1.00 42.93 O
+ATOM 426 N ALA A 74 -7.888 -11.844 33.942 1.00 40.51 N
+ATOM 427 CA ALA A 74 -8.784 -10.732 33.690 1.00 41.13 C
+ATOM 428 C ALA A 74 -8.109 -9.436 34.128 1.00 40.84 C
+ATOM 429 O ALA A 74 -8.186 -8.420 33.438 1.00 39.78 O
+ATOM 430 CB ALA A 74 -10.093 -10.935 34.460 1.00 39.82 C
+ATOM 431 N GLY A 75 -7.441 -9.495 35.276 1.00 40.73 N
+ATOM 432 CA GLY A 75 -6.753 -8.340 35.818 1.00 41.62 C
+ATOM 433 C GLY A 75 -5.596 -7.840 34.972 1.00 42.36 C
+ATOM 434 O GLY A 75 -5.536 -6.653 34.659 1.00 43.23 O
+ATOM 435 N LEU A 76 -4.670 -8.725 34.610 1.00 41.50 N
+ATOM 436 CA LEU A 76 -3.530 -8.316 33.791 1.00 42.00 C
+ATOM 437 C LEU A 76 -3.988 -7.829 32.416 1.00 41.51 C
+ATOM 438 O LEU A 76 -3.380 -6.932 31.841 1.00 40.91 O
+ATOM 439 CB LEU A 76 -2.533 -9.466 33.624 1.00 39.94 C
+ATOM 440 CG LEU A 76 -1.707 -9.815 34.862 1.00 41.82 C
+ATOM 441 CD1 LEU A 76 -0.918 -11.095 34.604 1.00 40.67 C
+ATOM 442 CD2 LEU A 76 -0.771 -8.661 35.205 1.00 40.77 C
+ATOM 443 N ALA A 77 -5.053 -8.423 31.888 1.00 40.35 N
+ATOM 444 CA ALA A 77 -5.566 -8.005 30.592 1.00 40.81 C
+ATOM 445 C ALA A 77 -6.182 -6.609 30.742 1.00 43.03 C
+ATOM 446 O ALA A 77 -5.942 -5.715 29.927 1.00 40.63 O
+ATOM 447 CB ALA A 77 -6.605 -8.987 30.100 1.00 37.97 C
+ATOM 448 N LEU A 78 -6.968 -6.432 31.801 1.00 43.21 N
+ATOM 449 CA LEU A 78 -7.609 -5.156 32.071 1.00 44.90 C
+ATOM 450 C LEU A 78 -6.543 -4.066 32.123 1.00 45.62 C
+ATOM 451 O LEU A 78 -6.641 -3.053 31.429 1.00 46.00 O
+ATOM 452 CB LEU A 78 -8.349 -5.201 33.412 1.00 44.43 C
+ATOM 453 CG LEU A 78 -9.631 -4.372 33.544 1.00 45.43 C
+ATOM 454 CD1 LEU A 78 -9.878 -4.058 35.016 1.00 44.32 C
+ATOM 455 CD2 LEU A 78 -9.517 -3.083 32.752 1.00 45.60 C
+ATOM 456 N SER A 79 -5.528 -4.285 32.954 1.00 44.82 N
+ATOM 457 CA SER A 79 -4.440 -3.329 33.114 1.00 44.51 C
+ATOM 458 C SER A 79 -3.765 -2.993 31.796 1.00 43.28 C
+ATOM 459 O SER A 79 -3.433 -1.837 31.534 1.00 43.67 O
+ATOM 460 CB SER A 79 -3.397 -3.874 34.081 1.00 45.67 C
+ATOM 461 OG SER A 79 -3.973 -4.083 35.356 1.00 54.84 O
+ATOM 462 N GLY A 80 -3.553 -4.011 30.974 1.00 40.76 N
+ATOM 463 CA GLY A 80 -2.912 -3.793 29.697 1.00 41.11 C
+ATOM 464 C GLY A 80 -3.731 -2.902 28.784 1.00 41.41 C
+ATOM 465 O GLY A 80 -3.212 -1.946 28.202 1.00 41.43 O
+ATOM 466 N VAL A 81 -5.020 -3.200 28.677 1.00 39.31 N
+ATOM 467 CA VAL A 81 -5.893 -2.438 27.805 1.00 40.60 C
+ATOM 468 C VAL A 81 -6.099 -0.980 28.232 1.00 41.00 C
+ATOM 469 O VAL A 81 -6.176 -0.098 27.379 1.00 40.18 O
+ATOM 470 CB VAL A 81 -7.267 -3.137 27.650 1.00 40.93 C
+ATOM 471 CG1 VAL A 81 -8.121 -2.920 28.895 1.00 42.64 C
+ATOM 472 CG2 VAL A 81 -7.963 -2.626 26.410 1.00 42.47 C
+ATOM 473 N VAL A 82 -6.176 -0.712 29.534 1.00 38.62 N
+ATOM 474 CA VAL A 82 -6.373 0.663 29.965 1.00 38.93 C
+ATOM 475 C VAL A 82 -5.098 1.476 29.780 1.00 39.45 C
+ATOM 476 O VAL A 82 -5.156 2.667 29.478 1.00 38.89 O
+ATOM 477 CB VAL A 82 -6.842 0.767 31.449 1.00 37.91 C
+ATOM 478 CG1 VAL A 82 -8.145 0.004 31.637 1.00 36.98 C
+ATOM 479 CG2 VAL A 82 -5.774 0.260 32.382 1.00 39.51 C
+ATOM 480 N LEU A 83 -3.950 0.825 29.951 1.00 38.91 N
+ATOM 481 CA LEU A 83 -2.660 1.492 29.801 1.00 38.14 C
+ATOM 482 C LEU A 83 -2.380 1.764 28.339 1.00 37.24 C
+ATOM 483 O LEU A 83 -1.691 2.722 27.997 1.00 37.12 O
+ATOM 484 CB LEU A 83 -1.530 0.638 30.386 1.00 36.88 C
+ATOM 485 CG LEU A 83 -1.410 0.638 31.912 1.00 38.79 C
+ATOM 486 CD1 LEU A 83 -0.335 -0.358 32.342 1.00 38.30 C
+ATOM 487 CD2 LEU A 83 -1.066 2.040 32.405 1.00 35.68 C
+ATOM 488 N GLN A 84 -2.903 0.902 27.478 1.00 36.55 N
+ATOM 489 CA GLN A 84 -2.723 1.075 26.052 1.00 37.08 C
+ATOM 490 C GLN A 84 -3.535 2.294 25.624 1.00 37.13 C
+ATOM 491 O GLN A 84 -3.145 3.015 24.713 1.00 37.53 O
+ATOM 492 CB GLN A 84 -3.158 -0.190 25.304 1.00 36.87 C
+ATOM 493 CG GLN A 84 -2.052 -1.245 25.240 1.00 41.01 C
+ATOM 494 CD GLN A 84 -2.524 -2.609 24.756 1.00 42.11 C
+ATOM 495 OE1 GLN A 84 -3.489 -2.721 24.003 1.00 43.76 O
+ATOM 496 NE2 GLN A 84 -1.823 -3.654 25.174 1.00 44.06 N
+ATOM 497 N GLY A 85 -4.650 2.528 26.310 1.00 37.59 N
+ATOM 498 CA GLY A 85 -5.486 3.676 26.014 1.00 39.08 C
+ATOM 499 C GLY A 85 -4.833 4.966 26.498 1.00 41.29 C
+ATOM 500 O GLY A 85 -4.889 5.994 25.815 1.00 42.34 O
+ATOM 501 N ILE A 86 -4.212 4.914 27.675 1.00 40.68 N
+ATOM 502 CA ILE A 86 -3.534 6.078 28.243 1.00 40.79 C
+ATOM 503 C ILE A 86 -2.387 6.530 27.337 1.00 40.27 C
+ATOM 504 O ILE A 86 -2.256 7.711 27.029 1.00 40.35 O
+ATOM 505 CB ILE A 86 -2.943 5.765 29.650 1.00 42.31 C
+ATOM 506 CG1 ILE A 86 -4.065 5.618 30.682 1.00 40.17 C
+ATOM 507 CG2 ILE A 86 -1.960 6.860 30.064 1.00 41.79 C
+ATOM 508 CD1 ILE A 86 -3.576 5.289 32.078 0.00 41.03 C
+ATOM 509 N PHE A 87 -1.566 5.579 26.906 1.00 39.04 N
+ATOM 510 CA PHE A 87 -0.419 5.876 26.055 1.00 39.16 C
+ATOM 511 C PHE A 87 -0.681 5.830 24.548 1.00 38.52 C
+ATOM 512 O PHE A 87 0.249 5.923 23.757 1.00 37.16 O
+ATOM 513 CB PHE A 87 0.727 4.926 26.409 1.00 39.10 C
+ATOM 514 CG PHE A 87 1.274 5.141 27.788 1.00 41.11 C
+ATOM 515 CD1 PHE A 87 2.206 6.147 28.031 1.00 40.29 C
+ATOM 516 CD2 PHE A 87 0.813 4.379 28.861 1.00 40.42 C
+ATOM 517 CE1 PHE A 87 2.669 6.393 29.324 1.00 42.06 C
+ATOM 518 CE2 PHE A 87 1.267 4.617 30.155 1.00 39.59 C
+ATOM 519 CZ PHE A 87 2.196 5.626 30.389 1.00 41.98 C
+ATOM 520 N ARG A 88 -1.939 5.677 24.151 1.00 40.13 N
+ATOM 521 CA ARG A 88 -2.289 5.640 22.734 1.00 43.15 C
+ATOM 522 C ARG A 88 -1.341 4.759 21.920 1.00 44.91 C
+ATOM 523 O ARG A 88 -0.893 5.148 20.840 1.00 43.88 O
+ATOM 524 CB ARG A 88 -2.264 7.061 22.159 1.00 43.97 C
+ATOM 525 CG ARG A 88 -3.076 8.069 22.952 1.00 43.57 C
+ATOM 526 CD ARG A 88 -2.668 9.501 22.608 1.00 45.72 C
+ATOM 527 NE ARG A 88 -3.420 10.462 23.406 1.00 46.81 N
+ATOM 528 CZ ARG A 88 -2.984 11.670 23.734 1.00 45.28 C
+ATOM 529 NH1 ARG A 88 -3.745 12.466 24.467 1.00 44.64 N
+ATOM 530 NH2 ARG A 88 -1.787 12.078 23.339 1.00 46.31 N
+ATOM 531 N ASN A 89 -1.051 3.568 22.433 1.00 47.09 N
+ATOM 532 CA ASN A 89 -0.156 2.647 21.754 1.00 48.45 C
+ATOM 533 C ASN A 89 -0.496 1.196 22.079 1.00 50.37 C
+ATOM 534 O ASN A 89 -0.453 0.779 23.236 1.00 51.69 O
+ATOM 535 CB ASN A 89 1.284 2.938 22.164 1.00 50.72 C
+ATOM 536 CG ASN A 89 2.280 2.009 21.500 1.00 53.67 C
+ATOM 537 OD1 ASN A 89 3.461 2.018 21.832 1.00 58.95 O
+ATOM 538 ND2 ASN A 89 1.811 1.207 20.554 1.00 55.74 N
+ATOM 539 N PRO A 90 -0.824 0.400 21.056 1.00 51.26 N
+ATOM 540 CA PRO A 90 -1.163 -1.007 21.283 1.00 51.97 C
+ATOM 541 C PRO A 90 0.002 -1.870 21.781 1.00 52.66 C
+ATOM 542 O PRO A 90 -0.214 -2.974 22.277 1.00 53.95 O
+ATOM 543 CB PRO A 90 -1.680 -1.454 19.917 1.00 52.58 C
+ATOM 544 CG PRO A 90 -0.880 -0.608 18.968 1.00 52.31 C
+ATOM 545 CD PRO A 90 -0.926 0.746 19.627 1.00 50.48 C
+ATOM 546 N LEU A 91 1.226 -1.364 21.663 1.00 53.36 N
+ATOM 547 CA LEU A 91 2.415 -2.105 22.088 1.00 53.14 C
+ATOM 548 C LEU A 91 2.789 -1.872 23.547 1.00 54.75 C
+ATOM 549 O LEU A 91 3.884 -2.225 23.982 1.00 57.00 O
+ATOM 550 CB LEU A 91 3.607 -1.745 21.196 1.00 51.31 C
+ATOM 551 CG LEU A 91 3.459 -2.084 19.709 1.00 52.19 C
+ATOM 552 CD1 LEU A 91 4.691 -1.614 18.947 1.00 52.18 C
+ATOM 553 CD2 LEU A 91 3.272 -3.590 19.535 1.00 50.63 C
+ATOM 554 N VAL A 92 1.884 -1.275 24.307 1.00 55.40 N
+ATOM 555 CA VAL A 92 2.146 -1.021 25.715 1.00 55.44 C
+ATOM 556 C VAL A 92 1.580 -2.142 26.587 1.00 56.86 C
+ATOM 557 O VAL A 92 0.556 -2.744 26.260 1.00 56.66 O
+ATOM 558 CB VAL A 92 1.546 0.341 26.142 1.00 54.15 C
+ATOM 559 CG1 VAL A 92 1.199 0.335 27.614 1.00 53.26 C
+ATOM 560 CG2 VAL A 92 2.549 1.447 25.857 1.00 53.26 C
+ATOM 561 N ASN A 93 2.266 -2.426 27.689 1.00 58.16 N
+ATOM 562 CA ASN A 93 1.832 -3.461 28.614 1.00 59.90 C
+ATOM 563 C ASN A 93 1.877 -2.936 30.048 1.00 61.07 C
+ATOM 564 O ASN A 93 2.475 -1.893 30.320 1.00 59.13 O
+ATOM 565 CB ASN A 93 2.712 -4.706 28.477 1.00 60.83 C
+ATOM 566 CG ASN A 93 4.122 -4.482 28.970 1.00 61.85 C
+ATOM 567 OD1 ASN A 93 4.923 -5.409 29.008 1.00 64.54 O
+ATOM 568 ND2 ASN A 93 4.437 -3.250 29.346 1.00 64.36 N
+ATOM 569 N PRO A 94 1.252 -3.662 30.988 1.00 63.14 N
+ATOM 570 CA PRO A 94 1.223 -3.252 32.396 1.00 64.05 C
+ATOM 571 C PRO A 94 2.574 -3.252 33.085 1.00 64.83 C
+ATOM 572 O PRO A 94 2.640 -3.337 34.308 1.00 67.13 O
+ATOM 573 CB PRO A 94 0.260 -4.255 33.022 1.00 64.64 C
+ATOM 574 CG PRO A 94 0.509 -5.496 32.213 1.00 64.38 C
+ATOM 575 CD PRO A 94 0.554 -4.949 30.804 1.00 63.44 C
+ATOM 576 N HIS A 95 3.646 -3.148 32.305 1.00 65.49 N
+ATOM 577 CA HIS A 95 4.998 -3.154 32.859 1.00 65.75 C
+ATOM 578 C HIS A 95 5.770 -1.857 32.602 1.00 64.47 C
+ATOM 579 O HIS A 95 6.807 -1.624 33.218 1.00 65.54 O
+ATOM 580 CB HIS A 95 5.798 -4.327 32.274 1.00 69.28 C
+ATOM 581 CG HIS A 95 5.149 -5.667 32.460 1.00 73.82 C
+ATOM 582 ND1 HIS A 95 5.643 -6.818 31.880 1.00 75.39 N
+ATOM 583 CD2 HIS A 95 4.053 -6.043 33.162 1.00 74.84 C
+ATOM 584 CE1 HIS A 95 4.878 -7.842 32.218 1.00 76.39 C
+ATOM 585 NE2 HIS A 95 3.907 -7.399 32.996 1.00 75.38 N
+ATOM 586 N ILE A 96 5.269 -1.016 31.700 1.00 62.17 N
+ATOM 587 CA ILE A 96 5.943 0.236 31.361 1.00 59.46 C
+ATOM 588 C ILE A 96 5.970 1.299 32.460 1.00 56.80 C
+ATOM 589 O ILE A 96 6.776 2.225 32.403 1.00 57.97 O
+ATOM 590 CB ILE A 96 5.326 0.877 30.101 1.00 60.77 C
+ATOM 591 CG1 ILE A 96 3.886 1.314 30.386 1.00 59.00 C
+ATOM 592 CG2 ILE A 96 5.369 -0.121 28.941 1.00 63.02 C
+ATOM 593 CD1 ILE A 96 3.281 2.135 29.277 0.00 59.48 C
+ATOM 594 N ILE A 97 5.086 1.187 33.444 1.00 53.89 N
+ATOM 595 CA ILE A 97 5.061 2.156 34.534 1.00 52.59 C
+ATOM 596 C ILE A 97 6.035 1.733 35.630 1.00 51.75 C
+ATOM 597 O ILE A 97 6.188 2.418 36.638 1.00 51.69 O
+ATOM 598 CB ILE A 97 3.637 2.304 35.138 1.00 53.70 C
+ATOM 599 CG1 ILE A 97 2.994 0.926 35.315 1.00 53.73 C
+ATOM 600 CG2 ILE A 97 2.780 3.197 34.249 1.00 51.90 C
+ATOM 601 CD1 ILE A 97 1.611 0.967 35.934 0.00 53.66 C
+ATOM 602 N GLY A 98 6.691 0.597 35.420 1.00 49.90 N
+ATOM 603 CA GLY A 98 7.655 0.092 36.380 1.00 49.39 C
+ATOM 604 C GLY A 98 7.087 -0.519 37.653 1.00 48.40 C
+ATOM 605 O GLY A 98 7.841 -0.879 38.559 1.00 47.58 O
+ATOM 606 N VAL A 99 5.770 -0.651 37.736 1.00 46.96 N
+ATOM 607 CA VAL A 99 5.164 -1.212 38.937 1.00 47.37 C
+ATOM 608 C VAL A 99 5.478 -2.706 39.121 1.00 46.05 C
+ATOM 609 O VAL A 99 5.592 -3.183 40.245 1.00 45.44 O
+ATOM 610 CB VAL A 99 3.630 -0.985 38.936 1.00 47.90 C
+ATOM 611 CG1 VAL A 99 2.996 -1.685 37.741 1.00 49.31 C
+ATOM 612 CG2 VAL A 99 3.029 -1.485 40.240 1.00 49.50 C
+ATOM 613 N THR A 100 5.629 -3.437 38.021 1.00 45.16 N
+ATOM 614 CA THR A 100 5.936 -4.860 38.101 1.00 46.67 C
+ATOM 615 C THR A 100 7.334 -5.097 38.678 1.00 47.22 C
+ATOM 616 O THR A 100 7.550 -6.046 39.435 1.00 48.07 O
+ATOM 617 CB THR A 100 5.836 -5.537 36.714 1.00 48.15 C
+ATOM 618 OG1 THR A 100 6.698 -4.871 35.783 1.00 53.01 O
+ATOM 619 CG2 THR A 100 4.421 -5.472 36.200 1.00 48.71 C
+ATOM 620 N SER A 101 8.282 -4.238 38.320 1.00 44.25 N
+ATOM 621 CA SER A 101 9.641 -4.360 38.831 1.00 43.93 C
+ATOM 622 C SER A 101 9.672 -3.942 40.292 1.00 43.50 C
+ATOM 623 O SER A 101 10.395 -4.523 41.095 1.00 43.35 O
+ATOM 624 CB SER A 101 10.597 -3.473 38.034 1.00 43.33 C
+ATOM 625 OG SER A 101 10.684 -3.919 36.697 1.00 47.13 O
+ATOM 626 N GLY A 102 8.889 -2.918 40.625 1.00 43.61 N
+ATOM 627 CA GLY A 102 8.835 -2.441 41.993 1.00 42.64 C
+ATOM 628 C GLY A 102 8.279 -3.527 42.889 1.00 42.56 C
+ATOM 629 O GLY A 102 8.796 -3.768 43.975 1.00 41.29 O
+ATOM 630 N SER A 103 7.221 -4.184 42.425 1.00 42.97 N
+ATOM 631 CA SER A 103 6.600 -5.269 43.176 1.00 44.41 C
+ATOM 632 C SER A 103 7.548 -6.467 43.252 1.00 43.86 C
+ATOM 633 O SER A 103 7.627 -7.147 44.274 1.00 44.99 O
+ATOM 634 CB SER A 103 5.292 -5.697 42.503 1.00 46.01 C
+ATOM 635 OG SER A 103 4.363 -4.626 42.456 1.00 50.74 O
+ATOM 636 N ALA A 104 8.260 -6.725 42.161 1.00 42.84 N
+ATOM 637 CA ALA A 104 9.200 -7.836 42.111 1.00 42.45 C
+ATOM 638 C ALA A 104 10.261 -7.639 43.178 1.00 42.92 C
+ATOM 639 O ALA A 104 10.678 -8.589 43.836 1.00 43.30 O
+ATOM 640 CB ALA A 104 9.856 -7.911 40.739 1.00 42.23 C
+ATOM 641 N PHE A 105 10.690 -6.394 43.343 1.00 41.56 N
+ATOM 642 CA PHE A 105 11.704 -6.062 44.326 1.00 40.98 C
+ATOM 643 C PHE A 105 11.149 -6.188 45.734 1.00 41.88 C
+ATOM 644 O PHE A 105 11.830 -6.683 46.629 1.00 42.08 O
+ATOM 645 CB PHE A 105 12.215 -4.637 44.107 1.00 38.78 C
+ATOM 646 CG PHE A 105 13.090 -4.139 45.219 1.00 37.58 C
+ATOM 647 CD1 PHE A 105 14.350 -4.693 45.432 1.00 36.05 C
+ATOM 648 CD2 PHE A 105 12.640 -3.143 46.079 1.00 36.67 C
+ATOM 649 CE1 PHE A 105 15.152 -4.262 46.487 1.00 34.84 C
+ATOM 650 CE2 PHE A 105 13.432 -2.705 47.136 1.00 38.23 C
+ATOM 651 CZ PHE A 105 14.694 -3.268 47.339 1.00 36.45 C
+ATOM 652 N GLY A 106 9.919 -5.721 45.930 1.00 43.03 N
+ATOM 653 CA GLY A 106 9.291 -5.804 47.238 1.00 44.33 C
+ATOM 654 C GLY A 106 9.210 -7.247 47.709 1.00 46.74 C
+ATOM 655 O GLY A 106 9.541 -7.561 48.855 1.00 47.49 O
+ATOM 656 N GLY A 107 8.768 -8.132 46.820 1.00 46.25 N
+ATOM 657 CA GLY A 107 8.667 -9.536 47.172 1.00 46.82 C
+ATOM 658 C GLY A 107 10.038 -10.136 47.424 1.00 47.36 C
+ATOM 659 O GLY A 107 10.237 -10.857 48.401 1.00 47.38 O
+ATOM 660 N THR A 108 10.987 -9.829 46.540 1.00 46.84 N
+ATOM 661 CA THR A 108 12.349 -10.335 46.660 1.00 46.06 C
+ATOM 662 C THR A 108 12.957 -9.942 47.995 1.00 47.02 C
+ATOM 663 O THR A 108 13.586 -10.759 48.666 1.00 47.91 O
+ATOM 664 CB THR A 108 13.246 -9.805 45.515 1.00 44.90 C
+ATOM 665 OG1 THR A 108 12.807 -10.367 44.272 1.00 43.98 O
+ATOM 666 CG2 THR A 108 14.702 -10.192 45.743 1.00 42.98 C
+ATOM 667 N LEU A 109 12.766 -8.687 48.376 1.00 47.25 N
+ATOM 668 CA LEU A 109 13.290 -8.186 49.634 1.00 50.08 C
+ATOM 669 C LEU A 109 12.683 -8.971 50.794 1.00 51.10 C
+ATOM 670 O LEU A 109 13.386 -9.386 51.713 1.00 52.06 O
+ATOM 671 CB LEU A 109 12.954 -6.702 49.786 1.00 50.50 C
+ATOM 672 CG LEU A 109 13.582 -6.003 50.989 1.00 51.71 C
+ATOM 673 CD1 LEU A 109 15.097 -6.070 50.873 1.00 53.25 C
+ATOM 674 CD2 LEU A 109 13.115 -4.560 51.047 1.00 52.73 C
+ATOM 675 N ALA A 110 11.372 -9.169 50.745 1.00 51.64 N
+ATOM 676 CA ALA A 110 10.672 -9.904 51.785 1.00 52.45 C
+ATOM 677 C ALA A 110 11.233 -11.320 51.890 1.00 53.61 C
+ATOM 678 O ALA A 110 11.432 -11.828 52.987 1.00 54.65 O
+ATOM 679 CB ALA A 110 9.178 -9.945 51.480 1.00 51.58 C
+ATOM 680 N ILE A 111 11.491 -11.956 50.753 1.00 53.79 N
+ATOM 681 CA ILE A 111 12.040 -13.306 50.761 1.00 54.64 C
+ATOM 682 C ILE A 111 13.452 -13.305 51.349 1.00 56.65 C
+ATOM 683 O ILE A 111 13.820 -14.190 52.122 1.00 58.50 O
+ATOM 684 CB ILE A 111 12.100 -13.900 49.333 1.00 53.86 C
+ATOM 685 CG1 ILE A 111 10.682 -14.142 48.805 1.00 53.52 C
+ATOM 686 CG2 ILE A 111 12.899 -15.198 49.338 1.00 52.57 C
+ATOM 687 CD1 ILE A 111 10.634 -14.677 47.388 0.00 53.80 C
+ATOM 688 N PHE A 112 14.238 -12.300 50.986 1.00 57.58 N
+ATOM 689 CA PHE A 112 15.611 -12.185 51.454 1.00 58.01 C
+ATOM 690 C PHE A 112 15.730 -12.092 52.975 1.00 60.24 C
+ATOM 691 O PHE A 112 16.632 -12.691 53.569 1.00 61.21 O
+ATOM 692 CB PHE A 112 16.267 -10.972 50.790 1.00 56.51 C
+ATOM 693 CG PHE A 112 17.683 -10.731 51.217 1.00 53.96 C
+ATOM 694 CD1 PHE A 112 17.969 -9.854 52.256 1.00 53.43 C
+ATOM 695 CD2 PHE A 112 18.734 -11.380 50.576 1.00 54.05 C
+ATOM 696 CE1 PHE A 112 19.285 -9.622 52.653 1.00 53.93 C
+ATOM 697 CE2 PHE A 112 20.054 -11.158 50.964 1.00 53.78 C
+ATOM 698 CZ PHE A 112 20.330 -10.276 52.005 1.00 53.35 C
+ATOM 699 N PHE A 113 14.831 -11.343 53.604 1.00 60.73 N
+ATOM 700 CA PHE A 113 14.863 -11.196 55.056 1.00 62.92 C
+ATOM 701 C PHE A 113 13.988 -12.232 55.751 1.00 64.64 C
+ATOM 702 O PHE A 113 13.704 -12.118 56.942 1.00 65.69 O
+ATOM 703 CB PHE A 113 14.416 -9.792 55.471 1.00 61.38 C
+ATOM 704 CG PHE A 113 15.424 -8.727 55.173 1.00 62.44 C
+ATOM 705 CD1 PHE A 113 15.187 -7.782 54.181 1.00 62.26 C
+ATOM 706 CD2 PHE A 113 16.625 -8.679 55.870 1.00 62.72 C
+ATOM 707 CE1 PHE A 113 16.134 -6.805 53.887 1.00 62.70 C
+ATOM 708 CE2 PHE A 113 17.579 -7.705 55.583 1.00 63.33 C
+ATOM 709 CZ PHE A 113 17.332 -6.766 54.587 1.00 62.89 C
+ATOM 710 N GLY A 114 13.565 -13.240 54.998 1.00 66.26 N
+ATOM 711 CA GLY A 114 12.730 -14.285 55.555 1.00 68.24 C
+ATOM 712 C GLY A 114 11.457 -13.785 56.210 1.00 69.77 C
+ATOM 713 O GLY A 114 11.126 -14.199 57.321 1.00 71.04 O
+ATOM 714 N PHE A 115 10.743 -12.891 55.533 1.00 70.55 N
+ATOM 715 CA PHE A 115 9.490 -12.360 56.061 1.00 70.48 C
+ATOM 716 C PHE A 115 8.410 -13.429 55.990 1.00 70.89 C
+ATOM 717 O PHE A 115 8.631 -14.518 55.458 1.00 71.17 O
+ATOM 718 CB PHE A 115 9.031 -11.143 55.254 1.00 69.78 C
+ATOM 719 CG PHE A 115 9.786 -9.882 55.559 1.00 70.03 C
+ATOM 720 CD1 PHE A 115 9.474 -8.701 54.894 1.00 70.41 C
+ATOM 721 CD2 PHE A 115 10.794 -9.865 56.517 1.00 70.03 C
+ATOM 722 CE1 PHE A 115 10.151 -7.521 55.176 1.00 70.57 C
+ATOM 723 CE2 PHE A 115 11.479 -8.689 56.809 1.00 70.56 C
+ATOM 724 CZ PHE A 115 11.156 -7.514 56.137 1.00 71.30 C
+ATOM 725 N SER A 116 7.241 -13.110 56.530 1.00 71.35 N
+ATOM 726 CA SER A 116 6.120 -14.038 56.510 1.00 71.87 C
+ATOM 727 C SER A 116 5.318 -13.793 55.239 1.00 72.40 C
+ATOM 728 O SER A 116 5.595 -12.854 54.494 1.00 72.39 O
+ATOM 729 CB SER A 116 5.225 -13.823 57.734 1.00 71.47 C
+ATOM 730 OG SER A 116 4.669 -12.520 57.739 1.00 70.55 O
+ATOM 731 N LEU A 117 4.326 -14.640 54.996 1.00 72.45 N
+ATOM 732 CA LEU A 117 3.489 -14.505 53.817 1.00 72.41 C
+ATOM 733 C LEU A 117 2.859 -13.116 53.778 1.00 72.74 C
+ATOM 734 O LEU A 117 2.881 -12.442 52.745 1.00 72.88 O
+ATOM 735 CB LEU A 117 2.410 -15.592 53.825 1.00 72.81 C
+ATOM 736 CG LEU A 117 1.399 -15.647 52.677 1.00 73.65 C
+ATOM 737 CD1 LEU A 117 0.294 -14.629 52.917 1.00 74.35 C
+ATOM 738 CD2 LEU A 117 2.109 -15.407 51.347 1.00 72.73 C
+ATOM 739 N TYR A 118 2.304 -12.689 54.908 1.00 72.59 N
+ATOM 740 CA TYR A 118 1.675 -11.374 54.996 1.00 72.68 C
+ATOM 741 C TYR A 118 2.705 -10.265 54.846 1.00 69.97 C
+ATOM 742 O TYR A 118 2.379 -9.154 54.430 1.00 68.30 O
+ATOM 743 CB TYR A 118 0.941 -11.215 56.329 1.00 76.53 C
+ATOM 744 CG TYR A 118 -0.336 -12.017 56.415 1.00 81.48 C
+ATOM 745 CD1 TYR A 118 -0.308 -13.413 56.500 1.00 83.35 C
+ATOM 746 CD2 TYR A 118 -1.577 -11.382 56.390 1.00 83.60 C
+ATOM 747 CE1 TYR A 118 -1.489 -14.156 56.557 1.00 85.06 C
+ATOM 748 CE2 TYR A 118 -2.762 -12.114 56.446 1.00 85.95 C
+ATOM 749 CZ TYR A 118 -2.712 -13.498 56.529 1.00 86.02 C
+ATOM 750 OH TYR A 118 -3.886 -14.214 56.582 1.00 87.53 O
+ATOM 751 N GLY A 119 3.948 -10.577 55.198 1.00 67.92 N
+ATOM 752 CA GLY A 119 5.015 -9.604 55.082 1.00 65.48 C
+ATOM 753 C GLY A 119 5.386 -9.432 53.624 1.00 63.89 C
+ATOM 754 O GLY A 119 5.778 -8.351 53.198 1.00 63.46 O
+ATOM 755 N LEU A 120 5.260 -10.513 52.860 1.00 63.18 N
+ATOM 756 CA LEU A 120 5.567 -10.492 51.439 1.00 62.13 C
+ATOM 757 C LEU A 120 4.506 -9.659 50.724 1.00 61.79 C
+ATOM 758 O LEU A 120 4.828 -8.818 49.883 1.00 60.37 O
+ATOM 759 CB LEU A 120 5.596 -11.922 50.889 1.00 61.52 C
+ATOM 760 CG LEU A 120 5.882 -12.108 49.395 1.00 62.73 C
+ATOM 761 CD1 LEU A 120 6.355 -13.523 49.132 1.00 61.81 C
+ATOM 762 CD2 LEU A 120 4.632 -11.801 48.582 1.00 62.37 C
+ATOM 763 N PHE A 121 3.243 -9.894 51.070 1.00 60.45 N
+ATOM 764 CA PHE A 121 2.138 -9.153 50.475 1.00 59.70 C
+ATOM 765 C PHE A 121 2.338 -7.655 50.670 1.00 59.66 C
+ATOM 766 O PHE A 121 2.343 -6.886 49.710 1.00 60.03 O
+ATOM 767 CB PHE A 121 0.804 -9.551 51.120 1.00 59.95 C
+ATOM 768 CG PHE A 121 0.291 -10.903 50.706 1.00 60.88 C
+ATOM 769 CD1 PHE A 121 -0.919 -11.374 51.210 1.00 61.57 C
+ATOM 770 CD2 PHE A 121 1.000 -11.701 49.812 1.00 61.48 C
+ATOM 771 CE1 PHE A 121 -1.418 -12.617 50.828 1.00 61.85 C
+ATOM 772 CE2 PHE A 121 0.511 -12.947 49.422 1.00 62.30 C
+ATOM 773 CZ PHE A 121 -0.702 -13.405 49.932 1.00 63.39 C
+ATOM 774 N THR A 122 2.496 -7.244 51.923 1.00 58.43 N
+ATOM 775 CA THR A 122 2.672 -5.837 52.233 1.00 58.40 C
+ATOM 776 C THR A 122 3.892 -5.253 51.539 1.00 57.56 C
+ATOM 777 O THR A 122 3.828 -4.152 50.992 1.00 58.33 O
+ATOM 778 CB THR A 122 2.813 -5.603 53.752 1.00 59.59 C
+ATOM 779 OG1 THR A 122 3.986 -6.272 54.230 1.00 63.63 O
+ATOM 780 CG2 THR A 122 1.590 -6.133 54.490 1.00 58.35 C
+ATOM 781 N SER A 123 5.000 -5.989 51.557 1.00 55.67 N
+ATOM 782 CA SER A 123 6.233 -5.518 50.933 1.00 53.04 C
+ATOM 783 C SER A 123 6.040 -5.357 49.424 1.00 52.22 C
+ATOM 784 O SER A 123 6.454 -4.355 48.838 1.00 51.22 O
+ATOM 785 CB SER A 123 7.377 -6.497 51.223 1.00 52.71 C
+ATOM 786 OG SER A 123 8.640 -5.939 50.891 1.00 49.65 O
+ATOM 787 N THR A 124 5.397 -6.345 48.809 1.00 51.46 N
+ATOM 788 CA THR A 124 5.138 -6.332 47.376 1.00 50.46 C
+ATOM 789 C THR A 124 4.262 -5.145 46.991 1.00 51.48 C
+ATOM 790 O THR A 124 4.563 -4.415 46.041 1.00 49.86 O
+ATOM 791 CB THR A 124 4.434 -7.626 46.925 1.00 49.97 C
+ATOM 792 OG1 THR A 124 5.228 -8.762 47.294 1.00 49.86 O
+ATOM 793 CG2 THR A 124 4.241 -7.625 45.416 1.00 50.21 C
+ATOM 794 N ILE A 125 3.172 -4.962 47.729 1.00 51.95 N
+ATOM 795 CA ILE A 125 2.252 -3.863 47.467 1.00 52.92 C
+ATOM 796 C ILE A 125 2.869 -2.515 47.854 1.00 53.36 C
+ATOM 797 O ILE A 125 2.690 -1.517 47.160 1.00 53.76 O
+ATOM 798 CB ILE A 125 0.916 -4.070 48.231 1.00 52.07 C
+ATOM 799 CG1 ILE A 125 0.112 -5.190 47.568 1.00 50.76 C
+ATOM 800 CG2 ILE A 125 0.113 -2.782 48.250 1.00 53.20 C
+ATOM 801 CD1 ILE A 125 -1.199 -5.500 48.259 0.00 51.34 C
+ATOM 802 N LEU A 126 3.611 -2.496 48.954 1.00 54.13 N
+ATOM 803 CA LEU A 126 4.243 -1.271 49.421 1.00 54.88 C
+ATOM 804 C LEU A 126 5.154 -0.684 48.338 1.00 55.33 C
+ATOM 805 O LEU A 126 5.009 0.481 47.957 1.00 55.55 O
+ATOM 806 CB LEU A 126 5.049 -1.553 50.693 1.00 57.55 C
+ATOM 807 CG LEU A 126 5.293 -0.389 51.662 1.00 60.81 C
+ATOM 808 CD1 LEU A 126 6.171 0.684 51.015 1.00 59.90 C
+ATOM 809 CD2 LEU A 126 3.941 0.189 52.086 1.00 60.85 C
+ATOM 810 N PHE A 127 6.093 -1.484 47.843 1.00 53.33 N
+ATOM 811 CA PHE A 127 6.997 -1.001 46.809 1.00 51.82 C
+ATOM 812 C PHE A 127 6.298 -0.880 45.459 1.00 51.64 C
+ATOM 813 O PHE A 127 6.782 -0.189 44.559 1.00 48.80 O
+ATOM 814 CB PHE A 127 8.232 -1.904 46.699 1.00 50.41 C
+ATOM 815 CG PHE A 127 9.231 -1.689 47.802 1.00 51.67 C
+ATOM 816 CD1 PHE A 127 9.119 -2.372 49.010 1.00 51.72 C
+ATOM 817 CD2 PHE A 127 10.262 -0.767 47.649 1.00 52.85 C
+ATOM 818 CE1 PHE A 127 10.019 -2.139 50.052 1.00 50.90 C
+ATOM 819 CE2 PHE A 127 11.169 -0.525 48.685 1.00 52.87 C
+ATOM 820 CZ PHE A 127 11.044 -1.216 49.890 1.00 52.49 C
+ATOM 821 N GLY A 128 5.157 -1.549 45.328 1.00 52.35 N
+ATOM 822 CA GLY A 128 4.400 -1.477 44.092 1.00 54.30 C
+ATOM 823 C GLY A 128 3.755 -0.107 44.010 1.00 55.99 C
+ATOM 824 O GLY A 128 3.866 0.589 43.000 1.00 54.46 O
+ATOM 825 N PHE A 129 3.076 0.281 45.084 1.00 58.21 N
+ATOM 826 CA PHE A 129 2.432 1.587 45.142 1.00 61.80 C
+ATOM 827 C PHE A 129 3.528 2.636 45.205 1.00 61.25 C
+ATOM 828 O PHE A 129 3.442 3.686 44.570 1.00 61.69 O
+ATOM 829 CB PHE A 129 1.547 1.700 46.388 1.00 64.80 C
+ATOM 830 CG PHE A 129 0.214 1.015 46.256 1.00 69.05 C
+ATOM 831 CD1 PHE A 129 0.129 -0.310 45.838 1.00 70.97 C
+ATOM 832 CD2 PHE A 129 -0.960 1.689 46.584 1.00 71.18 C
+ATOM 833 CE1 PHE A 129 -1.108 -0.955 45.748 1.00 72.21 C
+ATOM 834 CE2 PHE A 129 -2.201 1.052 46.499 1.00 72.05 C
+ATOM 835 CZ PHE A 129 -2.273 -0.273 46.080 1.00 71.92 C
+ATOM 836 N GLY A 130 4.564 2.334 45.979 1.00 60.68 N
+ATOM 837 CA GLY A 130 5.675 3.250 46.120 1.00 59.85 C
+ATOM 838 C GLY A 130 6.230 3.647 44.773 1.00 59.44 C
+ATOM 839 O GLY A 130 6.595 4.802 44.563 1.00 61.27 O
+ATOM 840 N THR A 131 6.298 2.692 43.853 1.00 58.49 N
+ATOM 841 CA THR A 131 6.815 2.975 42.522 1.00 58.69 C
+ATOM 842 C THR A 131 5.891 3.953 41.800 1.00 58.70 C
+ATOM 843 O THR A 131 6.356 4.917 41.185 1.00 57.29 O
+ATOM 844 CB THR A 131 6.947 1.687 41.688 1.00 58.36 C
+ATOM 845 OG1 THR A 131 7.890 0.811 42.316 1.00 59.67 O
+ATOM 846 CG2 THR A 131 7.426 2.008 40.278 1.00 58.56 C
+ATOM 847 N LEU A 132 4.585 3.699 41.879 1.00 58.79 N
+ATOM 848 CA LEU A 132 3.599 4.568 41.247 1.00 59.06 C
+ATOM 849 C LEU A 132 3.793 5.973 41.786 1.00 59.11 C
+ATOM 850 O LEU A 132 3.821 6.942 41.028 1.00 58.43 O
+ATOM 851 CB LEU A 132 2.175 4.096 41.558 1.00 59.18 C
+ATOM 852 CG LEU A 132 1.703 2.809 40.878 1.00 60.81 C
+ATOM 853 CD1 LEU A 132 0.270 2.503 41.290 1.00 59.25 C
+ATOM 854 CD2 LEU A 132 1.802 2.963 39.370 1.00 59.23 C
+ATOM 855 N ALA A 133 3.933 6.068 43.104 1.00 58.90 N
+ATOM 856 CA ALA A 133 4.135 7.346 43.763 1.00 59.14 C
+ATOM 857 C ALA A 133 5.379 8.022 43.201 1.00 59.68 C
+ATOM 858 O ALA A 133 5.359 9.213 42.904 1.00 60.18 O
+ATOM 859 CB ALA A 133 4.276 7.143 45.266 1.00 59.45 C
+ATOM 860 N LEU A 134 6.463 7.265 43.055 1.00 59.83 N
+ATOM 861 CA LEU A 134 7.694 7.832 42.514 1.00 60.94 C
+ATOM 862 C LEU A 134 7.468 8.366 41.107 1.00 60.94 C
+ATOM 863 O LEU A 134 7.877 9.482 40.791 1.00 60.94 O
+ATOM 864 CB LEU A 134 8.822 6.793 42.492 1.00 60.37 C
+ATOM 865 CG LEU A 134 9.482 6.481 43.840 1.00 61.90 C
+ATOM 866 CD1 LEU A 134 10.621 5.492 43.637 1.00 60.73 C
+ATOM 867 CD2 LEU A 134 10.008 7.768 44.471 1.00 60.28 C
+ATOM 868 N VAL A 135 6.814 7.569 40.266 1.00 61.20 N
+ATOM 869 CA VAL A 135 6.539 7.979 38.895 1.00 61.62 C
+ATOM 870 C VAL A 135 5.763 9.288 38.906 1.00 63.03 C
+ATOM 871 O VAL A 135 6.016 10.185 38.098 1.00 61.39 O
+ATOM 872 CB VAL A 135 5.714 6.918 38.150 1.00 61.82 C
+ATOM 873 CG1 VAL A 135 5.344 7.428 36.763 1.00 61.97 C
+ATOM 874 CG2 VAL A 135 6.513 5.621 38.049 1.00 61.13 C
+ATOM 875 N PHE A 136 4.821 9.387 39.838 1.00 64.00 N
+ATOM 876 CA PHE A 136 4.000 10.580 39.984 1.00 66.04 C
+ATOM 877 C PHE A 136 4.856 11.782 40.380 1.00 66.94 C
+ATOM 878 O PHE A 136 4.795 12.833 39.742 1.00 67.01 O
+ATOM 879 CB PHE A 136 2.923 10.351 41.046 1.00 66.02 C
+ATOM 880 CG PHE A 136 2.027 11.535 41.259 1.00 67.09 C
+ATOM 881 CD1 PHE A 136 1.075 11.883 40.306 1.00 67.50 C
+ATOM 882 CD2 PHE A 136 2.148 12.317 42.404 1.00 66.62 C
+ATOM 883 CE1 PHE A 136 0.257 12.993 40.488 1.00 67.00 C
+ATOM 884 CE2 PHE A 136 1.337 13.429 42.596 1.00 66.25 C
+ATOM 885 CZ PHE A 136 0.389 13.768 41.636 1.00 67.17 C
+ATOM 886 N LEU A 137 5.652 11.620 41.434 1.00 68.38 N
+ATOM 887 CA LEU A 137 6.517 12.691 41.918 1.00 70.25 C
+ATOM 888 C LEU A 137 7.495 13.194 40.864 1.00 71.40 C
+ATOM 889 O LEU A 137 7.613 14.398 40.655 1.00 71.62 O
+ATOM 890 CB LEU A 137 7.288 12.233 43.157 1.00 70.58 C
+ATOM 891 CG LEU A 137 6.588 12.405 44.510 1.00 71.96 C
+ATOM 892 CD1 LEU A 137 5.199 11.792 44.472 1.00 73.30 C
+ATOM 893 CD2 LEU A 137 7.431 11.759 45.599 1.00 72.05 C
+ATOM 894 N PHE A 138 8.201 12.277 40.211 1.00 72.97 N
+ATOM 895 CA PHE A 138 9.154 12.659 39.176 1.00 75.75 C
+ATOM 896 C PHE A 138 8.430 13.256 37.973 1.00 78.33 C
+ATOM 897 O PHE A 138 9.024 13.982 37.176 1.00 78.16 O
+ATOM 898 CB PHE A 138 9.982 11.448 38.739 1.00 75.76 C
+ATOM 899 CG PHE A 138 11.123 11.129 39.663 1.00 75.83 C
+ATOM 900 CD1 PHE A 138 12.181 12.020 39.812 1.00 76.10 C
+ATOM 901 CD2 PHE A 138 11.139 9.944 40.389 1.00 76.54 C
+ATOM 902 CE1 PHE A 138 13.239 11.737 40.671 1.00 75.90 C
+ATOM 903 CE2 PHE A 138 12.194 9.651 41.252 1.00 76.81 C
+ATOM 904 CZ PHE A 138 13.245 10.551 41.392 1.00 76.02 C
+ATOM 905 N SER A 139 7.146 12.937 37.847 1.00 81.59 N
+ATOM 906 CA SER A 139 6.323 13.450 36.758 1.00 84.52 C
+ATOM 907 C SER A 139 6.130 14.947 36.966 1.00 87.28 C
+ATOM 908 O SER A 139 6.023 15.718 36.010 1.00 87.42 O
+ATOM 909 CB SER A 139 4.962 12.752 36.754 1.00 84.20 C
+ATOM 910 OG SER A 139 4.062 13.383 35.862 1.00 84.74 O
+ATOM 911 N PHE A 140 6.087 15.347 38.233 1.00 89.90 N
+ATOM 912 CA PHE A 140 5.913 16.745 38.598 1.00 92.67 C
+ATOM 913 C PHE A 140 7.203 17.285 39.203 1.00 94.11 C
+ATOM 914 O PHE A 140 7.207 17.800 40.322 1.00 95.29 O
+ATOM 915 CB PHE A 140 4.765 16.885 39.603 1.00 93.18 C
+ATOM 916 CG PHE A 140 3.410 16.548 39.035 1.00 94.97 C
+ATOM 917 CD1 PHE A 140 2.278 16.599 39.840 1.00 95.48 C
+ATOM 918 CD2 PHE A 140 3.262 16.194 37.694 1.00 95.95 C
+ATOM 919 CE1 PHE A 140 1.018 16.305 39.320 1.00 96.59 C
+ATOM 920 CE2 PHE A 140 2.008 15.898 37.163 1.00 96.49 C
+ATOM 921 CZ PHE A 140 0.883 15.954 37.978 1.00 96.80 C
+ATOM 922 N LYS A 141 8.297 17.158 38.456 1.00 94.72 N
+ATOM 923 CA LYS A 141 9.604 17.627 38.909 1.00 95.09 C
+ATOM 924 C LYS A 141 10.683 17.262 37.894 1.00 94.62 C
+ATOM 925 O LYS A 141 10.463 17.337 36.684 1.00 94.36 O
+ATOM 926 CB LYS A 141 9.943 17.009 40.271 1.00 96.10 C
+ATOM 927 CG LYS A 141 11.246 17.499 40.881 1.00 97.10 C
+ATOM 928 CD LYS A 141 11.461 16.908 42.266 1.00 97.90 C
+ATOM 929 CE LYS A 141 12.781 17.368 42.869 1.00 98.59 C
+ATOM 930 NZ LYS A 141 13.010 16.788 44.224 1.00 99.02 N
+ATOM 931 N SER A 146 4.368 14.916 30.083 1.00 57.40 N
+ATOM 932 CA SER A 146 4.032 14.230 28.837 1.00 56.25 C
+ATOM 933 C SER A 146 4.078 12.712 28.996 1.00 54.26 C
+ATOM 934 O SER A 146 4.711 12.186 29.909 1.00 53.30 O
+ATOM 935 CB SER A 146 4.997 14.641 27.724 1.00 56.81 C
+ATOM 936 OG SER A 146 6.292 14.118 27.965 1.00 57.57 O
+ATOM 937 N LEU A 147 3.405 12.020 28.087 1.00 52.82 N
+ATOM 938 CA LEU A 147 3.346 10.566 28.098 1.00 52.09 C
+ATOM 939 C LEU A 147 4.722 9.922 28.006 1.00 52.42 C
+ATOM 940 O LEU A 147 5.070 9.061 28.814 1.00 49.92 O
+ATOM 941 CB LEU A 147 2.467 10.079 26.944 1.00 49.41 C
+ATOM 942 CG LEU A 147 1.000 9.778 27.266 1.00 48.67 C
+ATOM 943 CD1 LEU A 147 0.507 10.684 28.371 1.00 49.41 C
+ATOM 944 CD2 LEU A 147 0.162 9.941 26.006 1.00 49.10 C
+ATOM 945 N LEU A 148 5.495 10.343 27.011 1.00 52.43 N
+ATOM 946 CA LEU A 148 6.833 9.814 26.793 1.00 53.50 C
+ATOM 947 C LEU A 148 7.659 9.906 28.076 1.00 54.16 C
+ATOM 948 O LEU A 148 8.411 8.987 28.417 1.00 53.09 O
+ATOM 949 CB LEU A 148 7.496 10.590 25.647 1.00 54.80 C
+ATOM 950 CG LEU A 148 8.932 10.313 25.200 1.00 55.39 C
+ATOM 951 CD1 LEU A 148 9.899 11.063 26.094 1.00 58.25 C
+ATOM 952 CD2 LEU A 148 9.203 8.820 25.209 1.00 56.38 C
+ATOM 953 N MET A 149 7.492 11.008 28.798 1.00 53.73 N
+ATOM 954 CA MET A 149 8.222 11.218 30.036 1.00 54.39 C
+ATOM 955 C MET A 149 7.905 10.156 31.092 1.00 53.20 C
+ATOM 956 O MET A 149 8.801 9.693 31.798 1.00 53.53 O
+ATOM 957 CB MET A 149 7.926 12.614 30.581 1.00 56.96 C
+ATOM 958 CG MET A 149 9.148 13.295 31.173 1.00 63.29 C
+ATOM 959 SD MET A 149 10.577 13.160 30.059 1.00 69.26 S
+ATOM 960 CE MET A 149 10.087 14.269 28.717 1.00 69.18 C
+ATOM 961 N LEU A 150 6.636 9.770 31.201 1.00 51.68 N
+ATOM 962 CA LEU A 150 6.236 8.746 32.167 1.00 50.04 C
+ATOM 963 C LEU A 150 6.903 7.424 31.816 1.00 49.19 C
+ATOM 964 O LEU A 150 7.325 6.683 32.697 1.00 48.10 O
+ATOM 965 CB LEU A 150 4.715 8.557 32.172 1.00 48.62 C
+ATOM 966 CG LEU A 150 3.855 9.766 32.546 1.00 49.01 C
+ATOM 967 CD1 LEU A 150 2.387 9.354 32.621 1.00 48.49 C
+ATOM 968 CD2 LEU A 150 4.319 10.331 33.871 1.00 50.08 C
+ATOM 969 N ILE A 151 6.990 7.138 30.520 1.00 49.56 N
+ATOM 970 CA ILE A 151 7.610 5.910 30.044 1.00 50.67 C
+ATOM 971 C ILE A 151 9.098 5.907 30.378 1.00 52.00 C
+ATOM 972 O ILE A 151 9.668 4.873 30.726 1.00 53.51 O
+ATOM 973 CB ILE A 151 7.452 5.757 28.521 1.00 50.35 C
+ATOM 974 CG1 ILE A 151 5.971 5.599 28.162 1.00 52.09 C
+ATOM 975 CG2 ILE A 151 8.250 4.559 28.037 1.00 50.07 C
+ATOM 976 CD1 ILE A 151 5.704 5.492 26.675 0.00 51.50 C
+ATOM 977 N LEU A 152 9.728 7.067 30.263 1.00 51.75 N
+ATOM 978 CA LEU A 152 11.144 7.175 30.559 1.00 52.47 C
+ATOM 979 C LEU A 152 11.390 7.043 32.061 1.00 52.35 C
+ATOM 980 O LEU A 152 12.316 6.351 32.484 1.00 51.55 O
+ATOM 981 CB LEU A 152 11.692 8.504 30.020 1.00 52.62 C
+ATOM 982 CG LEU A 152 12.276 8.453 28.595 1.00 53.99 C
+ATOM 983 CD1 LEU A 152 11.403 7.611 27.679 1.00 52.97 C
+ATOM 984 CD2 LEU A 152 12.426 9.866 28.050 1.00 52.94 C
+ATOM 985 N ILE A 153 10.554 7.698 32.860 1.00 51.01 N
+ATOM 986 CA ILE A 153 10.683 7.636 34.306 1.00 50.18 C
+ATOM 987 C ILE A 153 10.513 6.197 34.792 1.00 50.69 C
+ATOM 988 O ILE A 153 11.314 5.704 35.587 1.00 49.99 O
+ATOM 989 CB ILE A 153 9.625 8.514 35.003 1.00 50.42 C
+ATOM 990 CG1 ILE A 153 9.908 9.996 34.730 1.00 50.02 C
+ATOM 991 CG2 ILE A 153 9.616 8.220 36.496 1.00 48.95 C
+ATOM 992 CD1 ILE A 153 8.890 10.940 35.337 0.00 50.19 C
+ATOM 993 N GLY A 154 9.464 5.534 34.315 1.00 49.50 N
+ATOM 994 CA GLY A 154 9.212 4.161 34.714 1.00 50.88 C
+ATOM 995 C GLY A 154 10.321 3.229 34.261 1.00 51.39 C
+ATOM 996 O GLY A 154 10.604 2.212 34.898 1.00 50.35 O
+ATOM 997 N MET A 155 10.954 3.585 33.150 1.00 51.07 N
+ATOM 998 CA MET A 155 12.039 2.795 32.594 1.00 50.75 C
+ATOM 999 C MET A 155 13.240 2.883 33.534 1.00 49.16 C
+ATOM 1000 O MET A 155 13.936 1.893 33.766 1.00 47.03 O
+ATOM 1001 CB MET A 155 12.403 3.337 31.214 1.00 55.70 C
+ATOM 1002 CG MET A 155 13.209 2.391 30.351 1.00 61.00 C
+ATOM 1003 SD MET A 155 13.342 3.032 28.665 1.00 70.42 S
+ATOM 1004 CE MET A 155 14.910 3.916 28.763 1.00 68.02 C
+ATOM 1005 N ILE A 156 13.471 4.077 34.073 1.00 45.75 N
+ATOM 1006 CA ILE A 156 14.569 4.303 34.999 1.00 44.80 C
+ATOM 1007 C ILE A 156 14.354 3.483 36.279 1.00 44.86 C
+ATOM 1008 O ILE A 156 15.272 2.814 36.762 1.00 44.21 O
+ATOM 1009 CB ILE A 156 14.679 5.800 35.370 1.00 44.62 C
+ATOM 1010 CG1 ILE A 156 15.260 6.590 34.186 1.00 44.78 C
+ATOM 1011 CG2 ILE A 156 15.526 5.970 36.627 1.00 41.37 C
+ATOM 1012 CD1 ILE A 156 15.332 8.082 34.423 0.00 44.81 C
+ATOM 1013 N LEU A 157 13.138 3.538 36.816 1.00 42.56 N
+ATOM 1014 CA LEU A 157 12.798 2.810 38.031 1.00 42.81 C
+ATOM 1015 C LEU A 157 12.925 1.299 37.846 1.00 42.94 C
+ATOM 1016 O LEU A 157 13.421 0.613 38.735 1.00 44.23 O
+ATOM 1017 CB LEU A 157 11.380 3.172 38.484 1.00 42.11 C
+ATOM 1018 CG LEU A 157 11.199 4.626 38.933 1.00 40.87 C
+ATOM 1019 CD1 LEU A 157 9.731 4.924 39.211 1.00 39.40 C
+ATOM 1020 CD2 LEU A 157 12.041 4.868 40.171 1.00 42.13 C
+ATOM 1021 N SER A 158 12.484 0.783 36.700 1.00 41.20 N
+ATOM 1022 CA SER A 158 12.589 -0.648 36.424 1.00 41.43 C
+ATOM 1023 C SER A 158 14.054 -1.065 36.441 1.00 41.91 C
+ATOM 1024 O SER A 158 14.403 -2.124 36.969 1.00 43.82 O
+ATOM 1025 CB SER A 158 11.982 -0.992 35.058 1.00 40.11 C
+ATOM 1026 OG SER A 158 10.583 -0.779 35.056 1.00 39.65 O
+ATOM 1027 N GLY A 159 14.909 -0.237 35.850 1.00 40.10 N
+ATOM 1028 CA GLY A 159 16.324 -0.544 35.842 1.00 38.33 C
+ATOM 1029 C GLY A 159 16.854 -0.613 37.265 1.00 37.65 C
+ATOM 1030 O GLY A 159 17.569 -1.541 37.625 1.00 38.29 O
+ATOM 1031 N LEU A 160 16.490 0.374 38.075 1.00 36.64 N
+ATOM 1032 CA LEU A 160 16.927 0.440 39.461 1.00 38.93 C
+ATOM 1033 C LEU A 160 16.455 -0.767 40.270 1.00 39.36 C
+ATOM 1034 O LEU A 160 17.245 -1.396 40.979 1.00 39.01 O
+ATOM 1035 CB LEU A 160 16.410 1.726 40.104 1.00 39.13 C
+ATOM 1036 CG LEU A 160 17.380 2.891 40.338 1.00 42.81 C
+ATOM 1037 CD1 LEU A 160 18.520 2.871 39.337 1.00 42.07 C
+ATOM 1038 CD2 LEU A 160 16.600 4.200 40.258 1.00 41.29 C
+ATOM 1039 N PHE A 161 15.174 -1.093 40.151 1.00 38.13 N
+ATOM 1040 CA PHE A 161 14.606 -2.215 40.883 1.00 39.21 C
+ATOM 1041 C PHE A 161 15.121 -3.585 40.467 1.00 40.32 C
+ATOM 1042 O PHE A 161 15.302 -4.462 41.315 1.00 40.49 O
+ATOM 1043 CB PHE A 161 13.081 -2.180 40.790 1.00 37.05 C
+ATOM 1044 CG PHE A 161 12.451 -1.166 41.700 1.00 40.15 C
+ATOM 1045 CD1 PHE A 161 11.511 -0.258 41.215 1.00 39.86 C
+ATOM 1046 CD2 PHE A 161 12.806 -1.113 43.051 1.00 39.89 C
+ATOM 1047 CE1 PHE A 161 10.933 0.693 42.058 1.00 41.74 C
+ATOM 1048 CE2 PHE A 161 12.234 -0.167 43.905 1.00 42.49 C
+ATOM 1049 CZ PHE A 161 11.294 0.740 43.407 1.00 42.44 C
+ATOM 1050 N SER A 162 15.363 -3.778 39.174 1.00 40.07 N
+ATOM 1051 CA SER A 162 15.851 -5.067 38.713 1.00 41.09 C
+ATOM 1052 C SER A 162 17.327 -5.227 39.047 1.00 40.17 C
+ATOM 1053 O SER A 162 17.856 -6.333 39.032 1.00 42.49 O
+ATOM 1054 CB SER A 162 15.616 -5.236 37.203 1.00 39.91 C
+ATOM 1055 OG SER A 162 16.404 -4.343 36.449 1.00 46.01 O
+ATOM 1056 N ALA A 163 17.990 -4.118 39.347 1.00 39.32 N
+ATOM 1057 CA ALA A 163 19.403 -4.154 39.702 1.00 38.14 C
+ATOM 1058 C ALA A 163 19.496 -4.493 41.186 1.00 37.90 C
+ATOM 1059 O ALA A 163 20.414 -5.188 41.619 1.00 36.50 O
+ATOM 1060 CB ALA A 163 20.054 -2.808 39.436 1.00 33.35 C
+ATOM 1061 N LEU A 164 18.543 -3.986 41.959 1.00 37.97 N
+ATOM 1062 CA LEU A 164 18.517 -4.249 43.384 1.00 40.57 C
+ATOM 1063 C LEU A 164 18.139 -5.708 43.591 1.00 40.37 C
+ATOM 1064 O LEU A 164 18.662 -6.364 44.481 1.00 42.22 O
+ATOM 1065 CB LEU A 164 17.521 -3.316 44.076 1.00 41.99 C
+ATOM 1066 CG LEU A 164 17.911 -1.839 43.955 1.00 43.25 C
+ATOM 1067 CD1 LEU A 164 16.866 -0.962 44.622 1.00 43.69 C
+ATOM 1068 CD2 LEU A 164 19.278 -1.623 44.592 1.00 43.59 C
+ATOM 1069 N VAL A 165 17.242 -6.211 42.746 1.00 40.10 N
+ATOM 1070 CA VAL A 165 16.817 -7.600 42.817 1.00 38.82 C
+ATOM 1071 C VAL A 165 18.031 -8.482 42.561 1.00 39.80 C
+ATOM 1072 O VAL A 165 18.232 -9.494 43.236 1.00 39.63 O
+ATOM 1073 CB VAL A 165 15.731 -7.913 41.757 1.00 38.77 C
+ATOM 1074 CG1 VAL A 165 15.572 -9.424 41.587 1.00 35.28 C
+ATOM 1075 CG2 VAL A 165 14.407 -7.291 42.173 1.00 34.63 C
+ATOM 1076 N SER A 166 18.831 -8.096 41.572 1.00 39.43 N
+ATOM 1077 CA SER A 166 20.040 -8.833 41.227 1.00 39.33 C
+ATOM 1078 C SER A 166 21.052 -8.750 42.355 1.00 38.18 C
+ATOM 1079 O SER A 166 21.784 -9.699 42.608 1.00 37.33 O
+ATOM 1080 CB SER A 166 20.686 -8.267 39.960 1.00 36.95 C
+ATOM 1081 OG SER A 166 20.003 -8.701 38.808 1.00 41.82 O
+ATOM 1082 N LEU A 167 21.103 -7.600 43.014 1.00 38.01 N
+ATOM 1083 CA LEU A 167 22.041 -7.406 44.107 1.00 40.08 C
+ATOM 1084 C LEU A 167 21.693 -8.365 45.239 1.00 41.32 C
+ATOM 1085 O LEU A 167 22.558 -9.075 45.748 1.00 41.02 O
+ATOM 1086 CB LEU A 167 21.966 -5.973 44.632 1.00 37.84 C
+ATOM 1087 CG LEU A 167 23.239 -5.355 45.221 1.00 39.34 C
+ATOM 1088 CD1 LEU A 167 22.832 -4.483 46.386 1.00 37.13 C
+ATOM 1089 CD2 LEU A 167 24.241 -6.411 45.664 1.00 37.21 C
+ATOM 1090 N LEU A 168 20.420 -8.371 45.627 1.00 41.88 N
+ATOM 1091 CA LEU A 168 19.953 -9.231 46.706 1.00 46.10 C
+ATOM 1092 C LEU A 168 20.232 -10.707 46.451 1.00 47.77 C
+ATOM 1093 O LEU A 168 20.765 -11.400 47.318 1.00 48.08 O
+ATOM 1094 CB LEU A 168 18.455 -9.028 46.949 1.00 46.14 C
+ATOM 1095 CG LEU A 168 18.070 -7.725 47.653 1.00 47.35 C
+ATOM 1096 CD1 LEU A 168 16.565 -7.663 47.802 1.00 50.58 C
+ATOM 1097 CD2 LEU A 168 18.742 -7.642 49.013 1.00 47.27 C
+ATOM 1098 N GLN A 169 19.886 -11.194 45.266 1.00 47.92 N
+ATOM 1099 CA GLN A 169 20.124 -12.593 44.991 1.00 50.40 C
+ATOM 1100 C GLN A 169 21.616 -12.906 44.911 1.00 50.97 C
+ATOM 1101 O GLN A 169 22.025 -14.043 45.144 1.00 51.87 O
+ATOM 1102 CB GLN A 169 19.378 -13.033 43.724 1.00 50.60 C
+ATOM 1103 CG GLN A 169 19.816 -12.400 42.443 1.00 54.48 C
+ATOM 1104 CD GLN A 169 18.860 -12.708 41.296 1.00 55.73 C
+ATOM 1105 OE1 GLN A 169 19.127 -12.363 40.144 1.00 59.73 O
+ATOM 1106 NE2 GLN A 169 17.740 -13.349 41.607 1.00 51.83 N
+ATOM 1107 N TYR A 170 22.432 -11.899 44.616 1.00 49.31 N
+ATOM 1108 CA TYR A 170 23.871 -12.111 44.540 1.00 47.75 C
+ATOM 1109 C TYR A 170 24.483 -12.236 45.937 1.00 49.18 C
+ATOM 1110 O TYR A 170 25.413 -13.013 46.142 1.00 47.09 O
+ATOM 1111 CB TYR A 170 24.562 -10.968 43.786 1.00 44.00 C
+ATOM 1112 CG TYR A 170 26.076 -11.068 43.821 1.00 40.28 C
+ATOM 1113 CD1 TYR A 170 26.827 -10.319 44.731 1.00 40.65 C
+ATOM 1114 CD2 TYR A 170 26.751 -11.981 43.005 1.00 38.08 C
+ATOM 1115 CE1 TYR A 170 28.214 -10.483 44.836 1.00 38.82 C
+ATOM 1116 CE2 TYR A 170 28.128 -12.154 43.100 1.00 36.97 C
+ATOM 1117 CZ TYR A 170 28.855 -11.408 44.019 1.00 40.23 C
+ATOM 1118 OH TYR A 170 30.213 -11.626 44.153 1.00 42.60 O
+ATOM 1119 N ILE A 171 23.962 -11.469 46.889 1.00 50.44 N
+ATOM 1120 CA ILE A 171 24.473 -11.500 48.253 1.00 52.69 C
+ATOM 1121 C ILE A 171 23.675 -12.455 49.139 1.00 54.71 C
+ATOM 1122 O ILE A 171 23.843 -12.461 50.356 1.00 55.94 O
+ATOM 1123 CB ILE A 171 24.443 -10.091 48.912 1.00 51.46 C
+ATOM 1124 CG1 ILE A 171 23.003 -9.599 49.033 1.00 50.91 C
+ATOM 1125 CG2 ILE A 171 25.267 -9.106 48.092 1.00 50.86 C
+ATOM 1126 CD1 ILE A 171 22.866 -8.252 49.715 0.00 51.27 C
+ATOM 1127 N SER A 172 22.816 -13.265 48.529 1.00 55.84 N
+ATOM 1128 CA SER A 172 21.997 -14.201 49.289 1.00 57.75 C
+ATOM 1129 C SER A 172 22.549 -15.622 49.253 1.00 59.50 C
+ATOM 1130 O SER A 172 23.239 -16.012 48.309 1.00 58.53 O
+ATOM 1131 CB SER A 172 20.566 -14.215 48.747 1.00 56.94 C
+ATOM 1132 OG SER A 172 20.508 -14.919 47.520 1.00 57.04 O
+ATOM 1133 N ASP A 173 22.227 -16.388 50.292 1.00 61.09 N
+ATOM 1134 CA ASP A 173 22.657 -17.775 50.408 1.00 63.15 C
+ATOM 1135 C ASP A 173 22.171 -18.588 49.216 1.00 63.71 C
+ATOM 1136 O ASP A 173 20.971 -18.697 48.976 1.00 61.73 O
+ATOM 1137 CB ASP A 173 22.103 -18.387 51.695 1.00 65.30 C
+ATOM 1138 CG ASP A 173 22.196 -19.898 51.702 1.00 68.32 C
+ATOM 1139 OD1 ASP A 173 23.334 -20.419 51.671 1.00 69.17 O
+ATOM 1140 OD2 ASP A 173 21.129 -20.561 51.730 1.00 69.96 O
+ATOM 1141 N THR A 174 23.104 -19.173 48.479 1.00 66.61 N
+ATOM 1142 CA THR A 174 22.748 -19.962 47.305 1.00 71.27 C
+ATOM 1143 C THR A 174 22.098 -21.315 47.610 1.00 72.73 C
+ATOM 1144 O THR A 174 21.621 -21.994 46.700 1.00 73.32 O
+ATOM 1145 CB THR A 174 23.983 -20.202 46.413 1.00 71.93 C
+ATOM 1146 OG1 THR A 174 23.625 -21.057 45.322 1.00 74.08 O
+ATOM 1147 CG2 THR A 174 25.103 -20.846 47.214 1.00 72.89 C
+ATOM 1148 N GLU A 175 22.069 -21.699 48.885 1.00 74.57 N
+ATOM 1149 CA GLU A 175 21.488 -22.979 49.289 1.00 76.10 C
+ATOM 1150 C GLU A 175 19.966 -22.984 49.345 1.00 75.78 C
+ATOM 1151 O GLU A 175 19.323 -23.867 48.776 1.00 76.48 O
+ATOM 1152 CB GLU A 175 22.045 -23.406 50.651 1.00 78.95 C
+ATOM 1153 CG GLU A 175 23.547 -23.638 50.653 1.00 82.58 C
+ATOM 1154 CD GLU A 175 23.970 -24.718 49.671 1.00 85.41 C
+ATOM 1155 OE1 GLU A 175 23.630 -25.901 49.901 1.00 86.80 O
+ATOM 1156 OE2 GLU A 175 24.637 -24.383 48.666 1.00 86.84 O
+ATOM 1157 N GLU A 176 19.388 -22.008 50.038 1.00 75.21 N
+ATOM 1158 CA GLU A 176 17.937 -21.926 50.158 1.00 75.02 C
+ATOM 1159 C GLU A 176 17.371 -20.582 49.701 1.00 73.25 C
+ATOM 1160 O GLU A 176 16.374 -20.528 48.977 1.00 73.10 O
+ATOM 1161 CB GLU A 176 17.526 -22.208 51.609 1.00 77.94 C
+ATOM 1162 CG GLU A 176 16.125 -21.736 51.987 1.00 81.71 C
+ATOM 1163 CD GLU A 176 16.101 -20.290 52.466 1.00 83.93 C
+ATOM 1164 OE1 GLU A 176 14.993 -19.750 52.690 1.00 84.62 O
+ATOM 1165 OE2 GLU A 176 17.191 -19.696 52.627 1.00 85.33 O
+ATOM 1166 N LYS A 177 18.022 -19.506 50.127 1.00 70.82 N
+ATOM 1167 CA LYS A 177 17.609 -18.146 49.804 1.00 67.72 C
+ATOM 1168 C LYS A 177 17.476 -17.887 48.296 1.00 65.49 C
+ATOM 1169 O LYS A 177 16.414 -17.492 47.812 1.00 65.35 O
+ATOM 1170 CB LYS A 177 18.620 -17.168 50.406 1.00 69.22 C
+ATOM 1171 CG LYS A 177 18.089 -15.775 50.682 1.00 71.61 C
+ATOM 1172 CD LYS A 177 17.734 -15.599 52.154 1.00 72.64 C
+ATOM 1173 CE LYS A 177 16.607 -16.524 52.578 1.00 72.94 C
+ATOM 1174 NZ LYS A 177 16.278 -16.356 54.020 1.00 75.14 N
+ATOM 1175 N LEU A 178 18.558 -18.122 47.560 1.00 62.36 N
+ATOM 1176 CA LEU A 178 18.593 -17.892 46.118 1.00 59.67 C
+ATOM 1177 C LEU A 178 17.493 -18.573 45.305 1.00 58.24 C
+ATOM 1178 O LEU A 178 16.775 -17.911 44.560 1.00 58.15 O
+ATOM 1179 CB LEU A 178 19.974 -18.282 45.570 1.00 59.70 C
+ATOM 1180 CG LEU A 178 20.325 -18.051 44.095 1.00 58.75 C
+ATOM 1181 CD1 LEU A 178 19.661 -19.102 43.229 1.00 59.95 C
+ATOM 1182 CD2 LEU A 178 19.907 -16.646 43.677 1.00 57.60 C
+ATOM 1183 N PRO A 179 17.352 -19.904 45.425 1.00 57.64 N
+ATOM 1184 CA PRO A 179 16.317 -20.623 44.672 1.00 55.59 C
+ATOM 1185 C PRO A 179 14.903 -20.080 44.912 1.00 54.54 C
+ATOM 1186 O PRO A 179 14.055 -20.104 44.019 1.00 52.58 O
+ATOM 1187 CB PRO A 179 16.468 -22.062 45.170 1.00 56.40 C
+ATOM 1188 CG PRO A 179 17.914 -22.152 45.514 1.00 56.07 C
+ATOM 1189 CD PRO A 179 18.156 -20.844 46.226 1.00 57.62 C
+ATOM 1190 N SER A 180 14.657 -19.602 46.129 1.00 53.64 N
+ATOM 1191 CA SER A 180 13.353 -19.060 46.485 1.00 53.31 C
+ATOM 1192 C SER A 180 13.111 -17.765 45.729 1.00 52.02 C
+ATOM 1193 O SER A 180 12.032 -17.557 45.184 1.00 51.79 O
+ATOM 1194 CB SER A 180 13.277 -18.797 47.988 1.00 53.49 C
+ATOM 1195 OG SER A 180 13.485 -19.993 48.713 1.00 58.20 O
+ATOM 1196 N ILE A 181 14.120 -16.897 45.706 1.00 50.44 N
+ATOM 1197 CA ILE A 181 14.017 -15.627 45.002 1.00 48.97 C
+ATOM 1198 C ILE A 181 13.815 -15.902 43.513 1.00 49.61 C
+ATOM 1199 O ILE A 181 12.879 -15.397 42.897 1.00 49.54 O
+ATOM 1200 CB ILE A 181 15.299 -14.771 45.178 1.00 47.58 C
+ATOM 1201 CG1 ILE A 181 15.485 -14.387 46.650 1.00 43.55 C
+ATOM 1202 CG2 ILE A 181 15.216 -13.526 44.299 1.00 44.10 C
+ATOM 1203 CD1 ILE A 181 16.744 -13.590 46.924 0.00 45.20 C
+ATOM 1204 N VAL A 182 14.687 -16.729 42.950 1.00 49.11 N
+ATOM 1205 CA VAL A 182 14.626 -17.064 41.534 1.00 50.19 C
+ATOM 1206 C VAL A 182 13.291 -17.616 41.047 1.00 52.11 C
+ATOM 1207 O VAL A 182 12.769 -17.171 40.025 1.00 52.99 O
+ATOM 1208 CB VAL A 182 15.732 -18.073 41.156 1.00 48.71 C
+ATOM 1209 CG1 VAL A 182 15.598 -18.477 39.696 1.00 47.51 C
+ATOM 1210 CG2 VAL A 182 17.101 -17.457 41.412 1.00 47.64 C
+ATOM 1211 N PHE A 183 12.735 -18.584 41.765 1.00 53.99 N
+ATOM 1212 CA PHE A 183 11.475 -19.181 41.339 1.00 55.22 C
+ATOM 1213 C PHE A 183 10.258 -18.308 41.599 1.00 54.08 C
+ATOM 1214 O PHE A 183 9.282 -18.373 40.856 1.00 54.18 O
+ATOM 1215 CB PHE A 183 11.294 -20.562 41.982 1.00 57.68 C
+ATOM 1216 CG PHE A 183 12.316 -21.581 41.534 1.00 60.83 C
+ATOM 1217 CD1 PHE A 183 12.340 -22.854 42.095 1.00 63.77 C
+ATOM 1218 CD2 PHE A 183 13.268 -21.263 40.565 1.00 62.25 C
+ATOM 1219 CE1 PHE A 183 13.297 -23.793 41.703 1.00 64.46 C
+ATOM 1220 CE2 PHE A 183 14.227 -22.193 40.167 1.00 63.37 C
+ATOM 1221 CZ PHE A 183 14.242 -23.460 40.739 1.00 63.62 C
+ATOM 1222 N TRP A 184 10.304 -17.486 42.640 1.00 53.30 N
+ATOM 1223 CA TRP A 184 9.169 -16.617 42.910 1.00 53.51 C
+ATOM 1224 C TRP A 184 9.045 -15.579 41.793 1.00 54.72 C
+ATOM 1225 O TRP A 184 7.943 -15.159 41.444 1.00 56.16 O
+ATOM 1226 CB TRP A 184 9.322 -15.894 44.246 1.00 51.42 C
+ATOM 1227 CG TRP A 184 8.147 -15.000 44.525 1.00 52.05 C
+ATOM 1228 CD1 TRP A 184 6.890 -15.390 44.888 1.00 52.57 C
+ATOM 1229 CD2 TRP A 184 8.101 -13.574 44.397 1.00 50.88 C
+ATOM 1230 NE1 TRP A 184 6.063 -14.298 44.991 1.00 52.66 N
+ATOM 1231 CE2 TRP A 184 6.780 -13.170 44.694 1.00 50.34 C
+ATOM 1232 CE3 TRP A 184 9.047 -12.598 44.056 1.00 51.34 C
+ATOM 1233 CZ2 TRP A 184 6.379 -11.833 44.663 1.00 48.91 C
+ATOM 1234 CZ3 TRP A 184 8.649 -11.267 44.024 1.00 50.17 C
+ATOM 1235 CH2 TRP A 184 7.325 -10.898 44.327 1.00 49.16 C
+ATOM 1236 N LEU A 185 10.179 -15.168 41.233 1.00 54.58 N
+ATOM 1237 CA LEU A 185 10.175 -14.181 40.159 1.00 55.14 C
+ATOM 1238 C LEU A 185 9.563 -14.755 38.894 1.00 55.60 C
+ATOM 1239 O LEU A 185 9.293 -14.024 37.944 1.00 58.14 O
+ATOM 1240 CB LEU A 185 11.596 -13.687 39.870 1.00 52.00 C
+ATOM 1241 CG LEU A 185 12.262 -12.910 41.009 1.00 50.17 C
+ATOM 1242 CD1 LEU A 185 13.699 -12.591 40.638 1.00 50.70 C
+ATOM 1243 CD2 LEU A 185 11.481 -11.640 41.294 1.00 49.66 C
+ATOM 1244 N MET A 186 9.341 -16.062 38.876 1.00 55.79 N
+ATOM 1245 CA MET A 186 8.747 -16.684 37.706 1.00 57.05 C
+ATOM 1246 C MET A 186 7.226 -16.721 37.783 1.00 56.63 C
+ATOM 1247 O MET A 186 6.548 -16.812 36.769 1.00 57.34 O
+ATOM 1248 CB MET A 186 9.311 -18.089 37.506 1.00 59.40 C
+ATOM 1249 CG MET A 186 10.680 -18.076 36.859 1.00 62.33 C
+ATOM 1250 SD MET A 186 11.352 -19.714 36.576 1.00 66.64 S
+ATOM 1251 CE MET A 186 12.920 -19.591 37.464 1.00 64.57 C
+ATOM 1252 N GLY A 187 6.685 -16.641 38.988 1.00 55.40 N
+ATOM 1253 CA GLY A 187 5.242 -16.643 39.126 1.00 54.90 C
+ATOM 1254 C GLY A 187 4.526 -17.869 38.595 1.00 53.64 C
+ATOM 1255 O GLY A 187 4.830 -18.384 37.518 1.00 53.85 O
+ATOM 1256 N SER A 188 3.559 -18.336 39.375 1.00 52.42 N
+ATOM 1257 CA SER A 188 2.761 -19.500 39.015 1.00 50.85 C
+ATOM 1258 C SER A 188 1.563 -19.521 39.939 1.00 48.25 C
+ATOM 1259 O SER A 188 1.474 -18.721 40.872 1.00 45.22 O
+ATOM 1260 CB SER A 188 3.561 -20.797 39.193 1.00 53.18 C
+ATOM 1261 OG SER A 188 3.640 -21.175 40.559 1.00 52.52 O
+ATOM 1262 N PHE A 189 0.646 -20.441 39.672 1.00 47.47 N
+ATOM 1263 CA PHE A 189 -0.559 -20.582 40.475 1.00 47.84 C
+ATOM 1264 C PHE A 189 -0.518 -21.904 41.248 1.00 48.97 C
+ATOM 1265 O PHE A 189 -1.522 -22.332 41.824 1.00 49.02 O
+ATOM 1266 CB PHE A 189 -1.783 -20.541 39.559 1.00 46.54 C
+ATOM 1267 CG PHE A 189 -1.903 -19.266 38.760 1.00 46.06 C
+ATOM 1268 CD1 PHE A 189 -2.067 -19.308 37.381 1.00 43.81 C
+ATOM 1269 CD2 PHE A 189 -1.880 -18.023 39.391 1.00 45.55 C
+ATOM 1270 CE1 PHE A 189 -2.209 -18.133 36.640 1.00 44.32 C
+ATOM 1271 CE2 PHE A 189 -2.021 -16.843 38.658 1.00 44.37 C
+ATOM 1272 CZ PHE A 189 -2.186 -16.899 37.279 1.00 42.23 C
+ATOM 1273 N ALA A 190 0.654 -22.535 41.265 1.00 49.13 N
+ATOM 1274 CA ALA A 190 0.836 -23.818 41.941 1.00 50.42 C
+ATOM 1275 C ALA A 190 0.572 -23.758 43.445 1.00 50.63 C
+ATOM 1276 O ALA A 190 0.118 -24.735 44.033 1.00 51.08 O
+ATOM 1277 CB ALA A 190 2.242 -24.359 41.672 1.00 47.30 C
+ATOM 1278 N THR A 191 0.857 -22.623 44.073 1.00 50.52 N
+ATOM 1279 CA THR A 191 0.609 -22.499 45.501 1.00 50.50 C
+ATOM 1280 C THR A 191 -0.571 -21.577 45.766 1.00 49.91 C
+ATOM 1281 O THR A 191 -0.572 -20.828 46.742 1.00 50.15 O
+ATOM 1282 CB THR A 191 1.839 -21.953 46.263 1.00 52.11 C
+ATOM 1283 OG1 THR A 191 2.106 -20.608 45.848 1.00 54.96 O
+ATOM 1284 CG2 THR A 191 3.066 -22.826 45.998 1.00 50.77 C
+ATOM 1285 N SER A 192 -1.580 -21.631 44.900 1.00 50.53 N
+ATOM 1286 CA SER A 192 -2.755 -20.787 45.082 1.00 53.46 C
+ATOM 1287 C SER A 192 -3.759 -21.436 46.033 1.00 54.66 C
+ATOM 1288 O SER A 192 -4.009 -22.639 45.955 1.00 55.93 O
+ATOM 1289 CB SER A 192 -3.420 -20.495 43.732 1.00 53.85 C
+ATOM 1290 OG SER A 192 -3.928 -21.672 43.139 1.00 56.82 O
+ATOM 1291 N ASN A 193 -4.325 -20.630 46.931 1.00 55.07 N
+ATOM 1292 CA ASN A 193 -5.297 -21.105 47.912 1.00 54.69 C
+ATOM 1293 C ASN A 193 -6.385 -20.058 48.175 1.00 54.70 C
+ATOM 1294 O ASN A 193 -6.290 -18.929 47.697 1.00 53.56 O
+ATOM 1295 CB ASN A 193 -4.589 -21.449 49.223 1.00 55.68 C
+ATOM 1296 CG ASN A 193 -3.874 -20.259 49.827 1.00 56.20 C
+ATOM 1297 OD1 ASN A 193 -4.467 -19.195 50.022 1.00 57.21 O
+ATOM 1298 ND2 ASN A 193 -2.594 -20.432 50.133 1.00 55.42 N
+ATOM 1299 N TRP A 194 -7.410 -20.428 48.944 1.00 53.10 N
+ATOM 1300 CA TRP A 194 -8.503 -19.505 49.238 1.00 53.85 C
+ATOM 1301 C TRP A 194 -8.076 -18.226 49.963 1.00 54.16 C
+ATOM 1302 O TRP A 194 -8.717 -17.182 49.826 1.00 52.83 O
+ATOM 1303 CB TRP A 194 -9.607 -20.209 50.042 1.00 53.28 C
+ATOM 1304 CG TRP A 194 -10.391 -21.207 49.235 1.00 53.89 C
+ATOM 1305 CD1 TRP A 194 -10.267 -22.567 49.265 1.00 51.95 C
+ATOM 1306 CD2 TRP A 194 -11.380 -20.918 48.235 1.00 54.13 C
+ATOM 1307 NE1 TRP A 194 -11.111 -23.141 48.346 1.00 53.43 N
+ATOM 1308 CE2 TRP A 194 -11.806 -22.153 47.699 1.00 53.71 C
+ATOM 1309 CE3 TRP A 194 -11.945 -19.733 47.739 1.00 53.68 C
+ATOM 1310 CZ2 TRP A 194 -12.774 -22.241 46.689 1.00 54.59 C
+ATOM 1311 CZ3 TRP A 194 -12.907 -19.819 46.734 1.00 53.55 C
+ATOM 1312 CH2 TRP A 194 -13.310 -21.067 46.221 1.00 54.47 C
+ATOM 1313 N GLU A 195 -6.999 -18.297 50.732 1.00 54.90 N
+ATOM 1314 CA GLU A 195 -6.536 -17.118 51.450 1.00 56.29 C
+ATOM 1315 C GLU A 195 -6.003 -16.062 50.477 1.00 55.67 C
+ATOM 1316 O GLU A 195 -6.270 -14.870 50.639 1.00 53.85 O
+ATOM 1317 CB GLU A 195 -5.453 -17.506 52.459 1.00 58.34 C
+ATOM 1318 CG GLU A 195 -4.887 -16.333 53.235 1.00 62.99 C
+ATOM 1319 CD GLU A 195 -3.893 -16.759 54.302 1.00 66.01 C
+ATOM 1320 OE1 GLU A 195 -2.910 -17.458 53.969 1.00 66.71 O
+ATOM 1321 OE2 GLU A 195 -4.095 -16.387 55.476 1.00 67.60 O
+ATOM 1322 N LYS A 196 -5.255 -16.504 49.468 1.00 54.20 N
+ATOM 1323 CA LYS A 196 -4.691 -15.595 48.471 1.00 54.00 C
+ATOM 1324 C LYS A 196 -5.758 -15.064 47.523 1.00 53.36 C
+ATOM 1325 O LYS A 196 -5.795 -13.873 47.223 1.00 52.02 O
+ATOM 1326 CB LYS A 196 -3.605 -16.298 47.655 1.00 54.19 C
+ATOM 1327 CG LYS A 196 -2.304 -16.529 48.400 1.00 55.98 C
+ATOM 1328 CD LYS A 196 -1.342 -17.336 47.545 1.00 57.88 C
+ATOM 1329 CE LYS A 196 -0.028 -17.578 48.255 1.00 58.86 C
+ATOM 1330 NZ LYS A 196 0.857 -18.482 47.465 1.00 60.60 N
+ATOM 1331 N LEU A 197 -6.625 -15.956 47.056 1.00 53.04 N
+ATOM 1332 CA LEU A 197 -7.688 -15.571 46.141 1.00 53.35 C
+ATOM 1333 C LEU A 197 -8.528 -14.445 46.729 1.00 54.30 C
+ATOM 1334 O LEU A 197 -8.809 -13.457 46.052 1.00 54.35 O
+ATOM 1335 CB LEU A 197 -8.594 -16.765 45.833 1.00 52.57 C
+ATOM 1336 CG LEU A 197 -9.155 -16.857 44.408 1.00 55.39 C
+ATOM 1337 CD1 LEU A 197 -10.349 -17.806 44.403 1.00 53.88 C
+ATOM 1338 CD2 LEU A 197 -9.569 -15.479 43.901 1.00 52.94 C
+ATOM 1339 N LEU A 198 -8.927 -14.590 47.989 1.00 54.65 N
+ATOM 1340 CA LEU A 198 -9.750 -13.574 48.633 1.00 56.39 C
+ATOM 1341 C LEU A 198 -8.980 -12.284 48.892 1.00 56.42 C
+ATOM 1342 O LEU A 198 -9.561 -11.198 48.898 1.00 56.54 O
+ATOM 1343 CB LEU A 198 -10.336 -14.115 49.942 1.00 57.31 C
+ATOM 1344 CG LEU A 198 -11.203 -15.372 49.784 1.00 59.73 C
+ATOM 1345 CD1 LEU A 198 -11.673 -15.853 51.154 1.00 60.13 C
+ATOM 1346 CD2 LEU A 198 -12.393 -15.077 48.879 1.00 59.70 C
+ATOM 1347 N PHE A 199 -7.674 -12.398 49.105 1.00 55.37 N
+ATOM 1348 CA PHE A 199 -6.852 -11.218 49.341 1.00 55.61 C
+ATOM 1349 C PHE A 199 -6.831 -10.362 48.071 1.00 55.67 C
+ATOM 1350 O PHE A 199 -7.044 -9.151 48.117 1.00 54.87 O
+ATOM 1351 CB PHE A 199 -5.421 -11.625 49.696 1.00 56.15 C
+ATOM 1352 CG PHE A 199 -4.449 -10.480 49.692 1.00 58.37 C
+ATOM 1353 CD1 PHE A 199 -4.448 -9.545 50.723 1.00 59.68 C
+ATOM 1354 CD2 PHE A 199 -3.550 -10.320 48.640 1.00 58.71 C
+ATOM 1355 CE1 PHE A 199 -3.564 -8.466 50.709 1.00 59.49 C
+ATOM 1356 CE2 PHE A 199 -2.666 -9.249 48.615 1.00 59.04 C
+ATOM 1357 CZ PHE A 199 -2.672 -8.317 49.654 1.00 59.54 C
+ATOM 1358 N PHE A 200 -6.572 -11.014 46.943 1.00 53.34 N
+ATOM 1359 CA PHE A 200 -6.504 -10.353 45.648 1.00 52.61 C
+ATOM 1360 C PHE A 200 -7.878 -9.950 45.121 1.00 53.04 C
+ATOM 1361 O PHE A 200 -8.038 -8.882 44.524 1.00 53.01 O
+ATOM 1362 CB PHE A 200 -5.806 -11.280 44.647 1.00 49.87 C
+ATOM 1363 CG PHE A 200 -5.879 -10.809 43.226 1.00 51.37 C
+ATOM 1364 CD1 PHE A 200 -6.797 -11.365 42.344 1.00 51.25 C
+ATOM 1365 CD2 PHE A 200 -5.037 -9.803 42.767 1.00 50.44 C
+ATOM 1366 CE1 PHE A 200 -6.874 -10.927 41.028 1.00 50.46 C
+ATOM 1367 CE2 PHE A 200 -5.109 -9.361 41.451 1.00 50.33 C
+ATOM 1368 CZ PHE A 200 -6.028 -9.922 40.582 1.00 48.74 C
+ATOM 1369 N PHE A 201 -8.868 -10.805 45.353 1.00 52.82 N
+ATOM 1370 CA PHE A 201 -10.225 -10.558 44.887 1.00 51.70 C
+ATOM 1371 C PHE A 201 -10.812 -9.223 45.322 1.00 50.43 C
+ATOM 1372 O PHE A 201 -11.534 -8.589 44.557 1.00 51.51 O
+ATOM 1373 CB PHE A 201 -11.152 -11.696 45.325 1.00 52.73 C
+ATOM 1374 CG PHE A 201 -12.535 -11.595 44.755 1.00 53.24 C
+ATOM 1375 CD1 PHE A 201 -13.548 -10.942 45.458 1.00 53.94 C
+ATOM 1376 CD2 PHE A 201 -12.812 -12.097 43.484 1.00 52.39 C
+ATOM 1377 CE1 PHE A 201 -14.817 -10.785 44.902 1.00 53.92 C
+ATOM 1378 CE2 PHE A 201 -14.075 -11.947 42.914 1.00 52.34 C
+ATOM 1379 CZ PHE A 201 -15.081 -11.289 43.624 1.00 54.62 C
+ATOM 1380 N VAL A 202 -10.515 -8.786 46.538 1.00 49.78 N
+ATOM 1381 CA VAL A 202 -11.049 -7.511 47.003 1.00 49.67 C
+ATOM 1382 C VAL A 202 -10.546 -6.346 46.133 1.00 49.49 C
+ATOM 1383 O VAL A 202 -11.344 -5.575 45.604 1.00 47.88 O
+ATOM 1384 CB VAL A 202 -10.692 -7.254 48.492 1.00 49.92 C
+ATOM 1385 CG1 VAL A 202 -11.156 -5.877 48.912 1.00 47.94 C
+ATOM 1386 CG2 VAL A 202 -11.350 -8.303 49.373 1.00 50.61 C
+ATOM 1387 N PRO A 203 -9.217 -6.204 45.975 1.00 49.09 N
+ATOM 1388 CA PRO A 203 -8.693 -5.107 45.148 1.00 49.14 C
+ATOM 1389 C PRO A 203 -9.147 -5.285 43.701 1.00 48.81 C
+ATOM 1390 O PRO A 203 -9.499 -4.324 43.015 1.00 47.81 O
+ATOM 1391 CB PRO A 203 -7.178 -5.259 45.279 1.00 48.51 C
+ATOM 1392 CG PRO A 203 -7.009 -5.966 46.595 1.00 50.64 C
+ATOM 1393 CD PRO A 203 -8.117 -6.977 46.574 1.00 48.26 C
+ATOM 1394 N PHE A 204 -9.144 -6.537 43.257 1.00 47.87 N
+ATOM 1395 CA PHE A 204 -9.539 -6.876 41.902 1.00 48.01 C
+ATOM 1396 C PHE A 204 -10.940 -6.380 41.585 1.00 49.28 C
+ATOM 1397 O PHE A 204 -11.148 -5.691 40.590 1.00 50.27 O
+ATOM 1398 CB PHE A 204 -9.455 -8.390 41.703 1.00 46.15 C
+ATOM 1399 CG PHE A 204 -10.048 -8.864 40.414 1.00 45.31 C
+ATOM 1400 CD1 PHE A 204 -11.249 -9.571 40.407 1.00 44.69 C
+ATOM 1401 CD2 PHE A 204 -9.425 -8.584 39.202 1.00 42.94 C
+ATOM 1402 CE1 PHE A 204 -11.823 -9.995 39.212 1.00 43.35 C
+ATOM 1403 CE2 PHE A 204 -9.988 -9.002 38.001 1.00 44.15 C
+ATOM 1404 CZ PHE A 204 -11.194 -9.711 38.004 1.00 43.13 C
+ATOM 1405 N LEU A 205 -11.898 -6.727 42.437 1.00 50.00 N
+ATOM 1406 CA LEU A 205 -13.286 -6.318 42.239 1.00 50.50 C
+ATOM 1407 C LEU A 205 -13.441 -4.805 42.343 1.00 50.19 C
+ATOM 1408 O LEU A 205 -14.238 -4.199 41.623 1.00 48.13 O
+ATOM 1409 CB LEU A 205 -14.186 -6.988 43.277 1.00 51.00 C
+ATOM 1410 CG LEU A 205 -15.682 -6.718 43.143 1.00 53.08 C
+ATOM 1411 CD1 LEU A 205 -16.200 -7.316 41.838 1.00 51.21 C
+ATOM 1412 CD2 LEU A 205 -16.412 -7.313 44.340 1.00 53.80 C
+ATOM 1413 N LEU A 206 -12.679 -4.202 43.248 1.00 49.45 N
+ATOM 1414 CA LEU A 206 -12.731 -2.764 43.454 1.00 50.52 C
+ATOM 1415 C LEU A 206 -12.251 -2.040 42.196 1.00 50.49 C
+ATOM 1416 O LEU A 206 -13.006 -1.306 41.559 1.00 49.21 O
+ATOM 1417 CB LEU A 206 -11.841 -2.376 44.633 1.00 52.42 C
+ATOM 1418 CG LEU A 206 -12.352 -1.272 45.557 1.00 55.18 C
+ATOM 1419 CD1 LEU A 206 -12.686 -0.025 44.751 1.00 57.34 C
+ATOM 1420 CD2 LEU A 206 -13.590 -1.773 46.295 1.00 58.35 C
+ATOM 1421 N CYS A 207 -10.988 -2.270 41.847 1.00 50.42 N
+ATOM 1422 CA CYS A 207 -10.357 -1.653 40.684 1.00 48.96 C
+ATOM 1423 C CYS A 207 -11.106 -1.883 39.380 1.00 47.44 C
+ATOM 1424 O CYS A 207 -11.338 -0.945 38.619 1.00 45.59 O
+ATOM 1425 CB CYS A 207 -8.922 -2.160 40.541 1.00 49.58 C
+ATOM 1426 SG CYS A 207 -7.835 -1.668 41.899 1.00 51.59 S
+ATOM 1427 N SER A 208 -11.477 -3.132 39.125 1.00 46.73 N
+ATOM 1428 CA SER A 208 -12.192 -3.477 37.906 1.00 47.80 C
+ATOM 1429 C SER A 208 -13.535 -2.767 37.803 1.00 48.48 C
+ATOM 1430 O SER A 208 -13.992 -2.449 36.704 1.00 49.32 O
+ATOM 1431 CB SER A 208 -12.399 -4.986 37.829 1.00 46.28 C
+ATOM 1432 OG SER A 208 -11.148 -5.649 37.827 1.00 49.84 O
+ATOM 1433 N SER A 209 -14.164 -2.522 38.949 1.00 48.80 N
+ATOM 1434 CA SER A 209 -15.454 -1.844 38.983 1.00 49.31 C
+ATOM 1435 C SER A 209 -15.323 -0.376 38.603 1.00 47.45 C
+ATOM 1436 O SER A 209 -16.083 0.125 37.779 1.00 45.63 O
+ATOM 1437 CB SER A 209 -16.079 -1.949 40.375 1.00 50.97 C
+ATOM 1438 OG SER A 209 -16.437 -3.288 40.655 1.00 58.17 O
+ATOM 1439 N ILE A 210 -14.374 0.315 39.222 1.00 46.65 N
+ATOM 1440 CA ILE A 210 -14.161 1.717 38.916 1.00 46.30 C
+ATOM 1441 C ILE A 210 -13.774 1.826 37.439 1.00 46.48 C
+ATOM 1442 O ILE A 210 -14.394 2.578 36.686 1.00 44.30 O
+ATOM 1443 CB ILE A 210 -13.047 2.319 39.801 1.00 48.06 C
+ATOM 1444 CG1 ILE A 210 -13.397 2.131 41.285 1.00 47.23 C
+ATOM 1445 CG2 ILE A 210 -12.881 3.803 39.492 1.00 46.56 C
+ATOM 1446 CD1 ILE A 210 -12.334 2.639 42.238 0.00 47.67 C
+ATOM 1447 N LEU A 211 -12.769 1.054 37.023 1.00 45.43 N
+ATOM 1448 CA LEU A 211 -12.323 1.075 35.630 1.00 44.98 C
+ATOM 1449 C LEU A 211 -13.471 0.806 34.666 1.00 45.62 C
+ATOM 1450 O LEU A 211 -13.550 1.425 33.599 1.00 44.76 O
+ATOM 1451 CB LEU A 211 -11.209 0.047 35.388 1.00 42.53 C
+ATOM 1452 CG LEU A 211 -9.817 0.398 35.913 1.00 41.85 C
+ATOM 1453 CD1 LEU A 211 -8.879 -0.776 35.704 1.00 40.21 C
+ATOM 1454 CD2 LEU A 211 -9.297 1.631 35.193 1.00 41.76 C
+ATOM 1455 N LEU A 212 -14.354 -0.122 35.024 1.00 44.83 N
+ATOM 1456 CA LEU A 212 -15.488 -0.427 34.157 1.00 45.97 C
+ATOM 1457 C LEU A 212 -16.492 0.730 34.139 1.00 46.95 C
+ATOM 1458 O LEU A 212 -17.176 0.946 33.138 1.00 47.64 O
+ATOM 1459 CB LEU A 212 -16.189 -1.710 34.609 1.00 44.98 C
+ATOM 1460 CG LEU A 212 -15.587 -3.059 34.190 1.00 48.28 C
+ATOM 1461 CD1 LEU A 212 -16.328 -4.184 34.901 1.00 46.77 C
+ATOM 1462 CD2 LEU A 212 -15.685 -3.242 32.683 1.00 46.66 C
+ATOM 1463 N SER A 213 -16.581 1.473 35.240 1.00 45.55 N
+ATOM 1464 CA SER A 213 -17.513 2.589 35.304 1.00 47.35 C
+ATOM 1465 C SER A 213 -16.977 3.766 34.485 1.00 46.85 C
+ATOM 1466 O SER A 213 -17.741 4.628 34.053 1.00 47.92 O
+ATOM 1467 CB SER A 213 -17.755 3.018 36.758 1.00 46.00 C
+ATOM 1468 OG SER A 213 -16.626 3.678 37.308 1.00 48.49 O
+ATOM 1469 N LEU A 214 -15.660 3.784 34.289 1.00 45.19 N
+ATOM 1470 CA LEU A 214 -14.969 4.808 33.509 1.00 44.46 C
+ATOM 1471 C LEU A 214 -14.784 4.253 32.110 1.00 44.32 C
+ATOM 1472 O LEU A 214 -13.997 4.766 31.326 1.00 45.17 O
+ATOM 1473 CB LEU A 214 -13.585 5.084 34.086 1.00 43.39 C
+ATOM 1474 CG LEU A 214 -13.428 5.920 35.347 1.00 45.77 C
+ATOM 1475 CD1 LEU A 214 -11.998 5.797 35.828 1.00 45.77 C
+ATOM 1476 CD2 LEU A 214 -13.777 7.380 35.057 1.00 46.20 C
+ATOM 1477 N SER A 215 -15.506 3.181 31.822 1.00 46.22 N
+ATOM 1478 CA SER A 215 -15.434 2.499 30.537 1.00 46.36 C
+ATOM 1479 C SER A 215 -15.471 3.453 29.341 1.00 47.01 C
+ATOM 1480 O SER A 215 -14.597 3.414 28.471 1.00 47.33 O
+ATOM 1481 CB SER A 215 -16.588 1.504 30.439 1.00 45.32 C
+ATOM 1482 OG SER A 215 -16.327 0.510 29.472 1.00 52.96 O
+ATOM 1483 N TRP A 216 -16.482 4.312 29.297 1.00 46.31 N
+ATOM 1484 CA TRP A 216 -16.607 5.237 28.183 1.00 45.80 C
+ATOM 1485 C TRP A 216 -15.598 6.377 28.226 1.00 45.35 C
+ATOM 1486 O TRP A 216 -15.007 6.720 27.207 1.00 46.51 O
+ATOM 1487 CB TRP A 216 -18.018 5.814 28.120 1.00 43.08 C
+ATOM 1488 CG TRP A 216 -18.226 6.656 26.910 1.00 41.95 C
+ATOM 1489 CD1 TRP A 216 -18.413 6.221 25.628 1.00 39.75 C
+ATOM 1490 CD2 TRP A 216 -18.216 8.085 26.853 1.00 37.58 C
+ATOM 1491 NE1 TRP A 216 -18.520 7.290 24.779 1.00 39.71 N
+ATOM 1492 CE2 TRP A 216 -18.401 8.449 25.503 1.00 38.12 C
+ATOM 1493 CE3 TRP A 216 -18.067 9.094 27.813 1.00 36.55 C
+ATOM 1494 CZ2 TRP A 216 -18.442 9.787 25.083 1.00 35.62 C
+ATOM 1495 CZ3 TRP A 216 -18.107 10.426 27.397 1.00 37.95 C
+ATOM 1496 CH2 TRP A 216 -18.294 10.757 26.040 1.00 36.03 C
+ATOM 1497 N ARG A 217 -15.398 6.964 29.398 1.00 45.38 N
+ATOM 1498 CA ARG A 217 -14.453 8.067 29.523 1.00 47.12 C
+ATOM 1499 C ARG A 217 -13.053 7.723 29.024 1.00 46.27 C
+ATOM 1500 O ARG A 217 -12.321 8.608 28.595 1.00 45.98 O
+ATOM 1501 CB ARG A 217 -14.372 8.540 30.973 1.00 48.48 C
+ATOM 1502 CG ARG A 217 -15.683 9.068 31.520 1.00 53.03 C
+ATOM 1503 CD ARG A 217 -16.034 10.458 30.998 1.00 55.52 C
+ATOM 1504 NE ARG A 217 -15.155 11.502 31.526 1.00 55.50 N
+ATOM 1505 CZ ARG A 217 -15.423 12.804 31.445 1.00 56.04 C
+ATOM 1506 NH1 ARG A 217 -14.578 13.702 31.945 1.00 51.79 N
+ATOM 1507 NH2 ARG A 217 -16.550 13.208 30.870 1.00 54.11 N
+ATOM 1508 N LEU A 218 -12.675 6.449 29.076 1.00 45.92 N
+ATOM 1509 CA LEU A 218 -11.343 6.059 28.621 1.00 44.37 C
+ATOM 1510 C LEU A 218 -11.134 6.396 27.147 1.00 42.66 C
+ATOM 1511 O LEU A 218 -10.000 6.560 26.699 1.00 41.23 O
+ATOM 1512 CB LEU A 218 -11.106 4.564 28.862 1.00 47.06 C
+ATOM 1513 CG LEU A 218 -11.094 4.124 30.333 1.00 49.27 C
+ATOM 1514 CD1 LEU A 218 -10.815 2.639 30.402 1.00 49.97 C
+ATOM 1515 CD2 LEU A 218 -10.039 4.900 31.119 1.00 49.06 C
+ATOM 1516 N ASN A 219 -12.227 6.491 26.391 1.00 41.71 N
+ATOM 1517 CA ASN A 219 -12.136 6.848 24.980 1.00 40.36 C
+ATOM 1518 C ASN A 219 -11.568 8.259 24.834 1.00 39.80 C
+ATOM 1519 O ASN A 219 -10.944 8.577 23.825 1.00 38.92 O
+ATOM 1520 CB ASN A 219 -13.510 6.805 24.304 1.00 41.99 C
+ATOM 1521 CG ASN A 219 -13.999 5.386 24.049 1.00 44.07 C
+ATOM 1522 OD1 ASN A 219 -13.217 4.496 23.724 1.00 45.14 O
+ATOM 1523 ND2 ASN A 219 -15.304 5.180 24.174 1.00 44.09 N
+ATOM 1524 N LEU A 220 -11.782 9.093 25.852 1.00 38.63 N
+ATOM 1525 CA LEU A 220 -11.321 10.479 25.854 1.00 39.84 C
+ATOM 1526 C LEU A 220 -9.818 10.619 26.073 1.00 41.80 C
+ATOM 1527 O LEU A 220 -9.264 11.717 25.950 1.00 41.72 O
+ATOM 1528 CB LEU A 220 -12.060 11.275 26.936 1.00 40.47 C
+ATOM 1529 CG LEU A 220 -13.586 11.194 26.943 1.00 39.63 C
+ATOM 1530 CD1 LEU A 220 -14.130 11.965 28.128 1.00 42.01 C
+ATOM 1531 CD2 LEU A 220 -14.138 11.734 25.648 1.00 41.55 C
+ATOM 1532 N LEU A 221 -9.170 9.511 26.423 1.00 43.75 N
+ATOM 1533 CA LEU A 221 -7.722 9.474 26.648 1.00 44.23 C
+ATOM 1534 C LEU A 221 -6.993 9.674 25.320 1.00 43.30 C
+ATOM 1535 O LEU A 221 -5.824 10.037 25.288 1.00 44.44 O
+ATOM 1536 CB LEU A 221 -7.319 8.113 27.233 1.00 45.58 C
+ATOM 1537 CG LEU A 221 -7.093 7.865 28.730 1.00 45.78 C
+ATOM 1538 CD1 LEU A 221 -7.794 8.884 29.598 1.00 44.95 C
+ATOM 1539 CD2 LEU A 221 -7.578 6.452 29.038 1.00 46.77 C
+ATOM 1540 N SER A 222 -7.693 9.413 24.225 1.00 43.09 N
+ATOM 1541 CA SER A 222 -7.121 9.558 22.893 1.00 45.88 C
+ATOM 1542 C SER A 222 -7.171 11.005 22.390 1.00 46.08 C
+ATOM 1543 O SER A 222 -6.572 11.331 21.375 1.00 46.05 O
+ATOM 1544 CB SER A 222 -7.877 8.663 21.920 1.00 47.38 C
+ATOM 1545 OG SER A 222 -9.231 9.067 21.839 1.00 51.20 O
+ATOM 1546 N LEU A 223 -7.896 11.858 23.106 1.00 46.36 N
+ATOM 1547 CA LEU A 223 -8.043 13.267 22.748 1.00 46.59 C
+ATOM 1548 C LEU A 223 -6.734 14.040 22.906 1.00 48.39 C
+ATOM 1549 O LEU A 223 -5.886 13.683 23.728 1.00 49.03 O
+ATOM 1550 CB LEU A 223 -9.104 13.914 23.641 1.00 44.61 C
+ATOM 1551 CG LEU A 223 -10.534 14.159 23.152 1.00 45.05 C
+ATOM 1552 CD1 LEU A 223 -11.017 13.031 22.286 1.00 43.44 C
+ATOM 1553 CD2 LEU A 223 -11.437 14.352 24.365 1.00 43.26 C
+ATOM 1554 N ASP A 224 -6.567 15.096 22.115 1.00 48.88 N
+ATOM 1555 CA ASP A 224 -5.374 15.920 22.231 1.00 48.25 C
+ATOM 1556 C ASP A 224 -5.700 17.026 23.233 1.00 45.86 C
+ATOM 1557 O ASP A 224 -6.864 17.306 23.504 1.00 42.90 O
+ATOM 1558 CB ASP A 224 -4.966 16.520 20.880 1.00 51.38 C
+ATOM 1559 CG ASP A 224 -3.510 16.209 20.519 1.00 56.18 C
+ATOM 1560 OD1 ASP A 224 -2.935 16.893 19.638 1.00 58.63 O
+ATOM 1561 OD2 ASP A 224 -2.938 15.267 21.115 1.00 58.36 O
+ATOM 1562 N GLU A 225 -4.660 17.639 23.780 1.00 46.72 N
+ATOM 1563 CA GLU A 225 -4.793 18.688 24.786 1.00 47.75 C
+ATOM 1564 C GLU A 225 -5.918 19.701 24.571 1.00 45.65 C
+ATOM 1565 O GLU A 225 -6.806 19.836 25.411 1.00 44.02 O
+ATOM 1566 CB GLU A 225 -3.451 19.416 24.934 1.00 50.35 C
+ATOM 1567 CG GLU A 225 -3.462 20.534 25.961 1.00 57.59 C
+ATOM 1568 CD GLU A 225 -2.068 20.895 26.451 1.00 60.61 C
+ATOM 1569 OE1 GLU A 225 -1.202 21.214 25.606 1.00 62.10 O
+ATOM 1570 OE2 GLU A 225 -1.844 20.859 27.685 1.00 61.27 O
+ATOM 1571 N LYS A 226 -5.886 20.405 23.447 1.00 44.09 N
+ATOM 1572 CA LYS A 226 -6.898 21.411 23.168 1.00 44.55 C
+ATOM 1573 C LYS A 226 -8.335 20.909 23.190 1.00 42.65 C
+ATOM 1574 O LYS A 226 -9.191 21.504 23.847 1.00 41.88 O
+ATOM 1575 CB LYS A 226 -6.604 22.097 21.830 1.00 46.52 C
+ATOM 1576 CG LYS A 226 -5.572 23.206 21.945 1.00 49.12 C
+ATOM 1577 CD LYS A 226 -5.439 23.997 20.654 1.00 51.85 C
+ATOM 1578 CE LYS A 226 -4.584 23.257 19.658 1.00 53.67 C
+ATOM 1579 NZ LYS A 226 -3.220 23.049 20.212 1.00 55.45 N
+ATOM 1580 N GLU A 227 -8.603 19.823 22.475 1.00 41.82 N
+ATOM 1581 CA GLU A 227 -9.953 19.270 22.430 1.00 41.70 C
+ATOM 1582 C GLU A 227 -10.387 18.790 23.815 1.00 42.03 C
+ATOM 1583 O GLU A 227 -11.552 18.931 24.202 1.00 39.05 O
+ATOM 1584 CB GLU A 227 -10.014 18.100 21.447 1.00 42.63 C
+ATOM 1585 CG GLU A 227 -11.398 17.473 21.339 1.00 43.61 C
+ATOM 1586 CD GLU A 227 -12.396 18.391 20.665 1.00 44.04 C
+ATOM 1587 OE1 GLU A 227 -13.611 18.099 20.708 1.00 46.36 O
+ATOM 1588 OE2 GLU A 227 -11.961 19.404 20.079 1.00 44.12 O
+ATOM 1589 N ALA A 228 -9.439 18.224 24.557 1.00 42.18 N
+ATOM 1590 CA ALA A 228 -9.721 17.718 25.894 1.00 43.22 C
+ATOM 1591 C ALA A 228 -10.171 18.842 26.812 1.00 43.81 C
+ATOM 1592 O ALA A 228 -11.134 18.690 27.563 1.00 43.39 O
+ATOM 1593 CB ALA A 228 -8.485 17.032 26.467 1.00 43.10 C
+ATOM 1594 N LYS A 229 -9.480 19.974 26.746 1.00 44.96 N
+ATOM 1595 CA LYS A 229 -9.829 21.108 27.588 1.00 48.23 C
+ATOM 1596 C LYS A 229 -11.201 21.647 27.187 1.00 49.13 C
+ATOM 1597 O LYS A 229 -12.025 21.975 28.044 1.00 48.50 O
+ATOM 1598 CB LYS A 229 -8.773 22.207 27.454 1.00 51.85 C
+ATOM 1599 CG LYS A 229 -8.441 22.929 28.760 1.00 57.81 C
+ATOM 1600 CD LYS A 229 -9.642 23.672 29.329 1.00 61.62 C
+ATOM 1601 CE LYS A 229 -9.286 24.388 30.633 1.00 64.13 C
+ATOM 1602 NZ LYS A 229 -8.850 23.445 31.705 1.00 64.63 N
+ATOM 1603 N ALA A 230 -11.441 21.729 25.880 1.00 48.79 N
+ATOM 1604 CA ALA A 230 -12.712 22.230 25.367 1.00 48.44 C
+ATOM 1605 C ALA A 230 -13.854 21.318 25.790 1.00 48.57 C
+ATOM 1606 O ALA A 230 -14.944 21.784 26.118 1.00 48.15 O
+ATOM 1607 CB ALA A 230 -12.663 22.331 23.841 1.00 47.38 C
+ATOM 1608 N LEU A 231 -13.596 20.014 25.789 1.00 48.63 N
+ATOM 1609 CA LEU A 231 -14.613 19.046 26.166 1.00 48.24 C
+ATOM 1610 C LEU A 231 -14.744 18.850 27.670 1.00 51.47 C
+ATOM 1611 O LEU A 231 -15.473 17.962 28.121 1.00 54.04 O
+ATOM 1612 CB LEU A 231 -14.336 17.706 25.490 1.00 44.61 C
+ATOM 1613 CG LEU A 231 -14.512 17.730 23.974 1.00 39.74 C
+ATOM 1614 CD1 LEU A 231 -14.241 16.351 23.404 1.00 35.00 C
+ATOM 1615 CD2 LEU A 231 -15.929 18.188 23.645 1.00 35.32 C
+ATOM 1616 N GLY A 232 -14.045 19.678 28.443 1.00 52.59 N
+ATOM 1617 CA GLY A 232 -14.124 19.583 29.890 1.00 53.23 C
+ATOM 1618 C GLY A 232 -13.518 18.326 30.489 1.00 54.84 C
+ATOM 1619 O GLY A 232 -13.803 17.979 31.634 1.00 55.50 O
+ATOM 1620 N VAL A 233 -12.685 17.638 29.719 1.00 55.46 N
+ATOM 1621 CA VAL A 233 -12.036 16.429 30.199 1.00 57.06 C
+ATOM 1622 C VAL A 233 -10.821 16.818 31.033 1.00 59.30 C
+ATOM 1623 O VAL A 233 -9.998 17.624 30.600 1.00 60.67 O
+ATOM 1624 CB VAL A 233 -11.565 15.545 29.027 1.00 56.71 C
+ATOM 1625 CG1 VAL A 233 -10.846 14.314 29.554 1.00 57.43 C
+ATOM 1626 CG2 VAL A 233 -12.754 15.144 28.172 1.00 56.52 C
+ATOM 1627 N LYS A 234 -10.717 16.250 32.230 1.00 60.69 N
+ATOM 1628 CA LYS A 234 -9.592 16.528 33.118 1.00 61.37 C
+ATOM 1629 C LYS A 234 -8.562 15.413 32.947 1.00 61.20 C
+ATOM 1630 O LYS A 234 -8.486 14.474 33.744 1.00 60.55 O
+ATOM 1631 CB LYS A 234 -10.084 16.616 34.565 1.00 63.21 C
+ATOM 1632 CG LYS A 234 -11.157 17.686 34.757 1.00 66.78 C
+ATOM 1633 CD LYS A 234 -11.558 17.860 36.213 1.00 70.18 C
+ATOM 1634 CE LYS A 234 -12.618 18.950 36.360 1.00 72.63 C
+ATOM 1635 NZ LYS A 234 -13.016 19.186 37.782 1.00 74.19 N
+ATOM 1636 N MET A 235 -7.773 15.543 31.885 1.00 60.45 N
+ATOM 1637 CA MET A 235 -6.750 14.575 31.513 1.00 60.28 C
+ATOM 1638 C MET A 235 -5.852 14.091 32.646 1.00 59.16 C
+ATOM 1639 O MET A 235 -5.800 12.895 32.926 1.00 59.20 O
+ATOM 1640 CB MET A 235 -5.879 15.157 30.398 1.00 62.20 C
+ATOM 1641 CG MET A 235 -5.215 14.118 29.503 1.00 65.51 C
+ATOM 1642 SD MET A 235 -6.386 13.338 28.357 1.00 69.53 S
+ATOM 1643 CE MET A 235 -6.734 11.841 29.219 1.00 68.50 C
+ATOM 1644 N ALA A 236 -5.141 15.013 33.287 1.00 56.79 N
+ATOM 1645 CA ALA A 236 -4.228 14.657 34.367 1.00 56.34 C
+ATOM 1646 C ALA A 236 -4.864 13.767 35.441 1.00 55.94 C
+ATOM 1647 O ALA A 236 -4.388 12.663 35.690 1.00 55.55 O
+ATOM 1648 CB ALA A 236 -3.649 15.918 34.997 1.00 55.55 C
+ATOM 1649 N PRO A 237 -5.947 14.234 36.087 1.00 54.95 N
+ATOM 1650 CA PRO A 237 -6.612 13.438 37.127 1.00 54.28 C
+ATOM 1651 C PRO A 237 -7.073 12.081 36.602 1.00 53.77 C
+ATOM 1652 O PRO A 237 -6.907 11.058 37.265 1.00 54.34 O
+ATOM 1653 CB PRO A 237 -7.796 14.311 37.534 1.00 54.52 C
+ATOM 1654 CG PRO A 237 -7.308 15.698 37.254 1.00 56.32 C
+ATOM 1655 CD PRO A 237 -6.612 15.538 35.928 1.00 55.32 C
+ATOM 1656 N LEU A 238 -7.658 12.081 35.408 1.00 51.96 N
+ATOM 1657 CA LEU A 238 -8.148 10.849 34.802 1.00 50.12 C
+ATOM 1658 C LEU A 238 -7.024 9.841 34.521 1.00 50.02 C
+ATOM 1659 O LEU A 238 -7.167 8.655 34.820 1.00 48.48 O
+ATOM 1660 CB LEU A 238 -8.903 11.166 33.509 1.00 49.10 C
+ATOM 1661 CG LEU A 238 -9.470 9.974 32.732 1.00 49.49 C
+ATOM 1662 CD1 LEU A 238 -10.463 9.222 33.596 1.00 47.99 C
+ATOM 1663 CD2 LEU A 238 -10.138 10.467 31.460 1.00 48.44 C
+ATOM 1664 N ARG A 239 -5.914 10.306 33.950 1.00 48.54 N
+ATOM 1665 CA ARG A 239 -4.792 9.419 33.651 1.00 48.28 C
+ATOM 1666 C ARG A 239 -4.264 8.768 34.920 1.00 48.01 C
+ATOM 1667 O ARG A 239 -4.043 7.559 34.962 1.00 47.72 O
+ATOM 1668 CB ARG A 239 -3.640 10.181 32.989 1.00 48.91 C
+ATOM 1669 CG ARG A 239 -3.818 10.498 31.513 1.00 50.74 C
+ATOM 1670 CD ARG A 239 -2.635 11.319 31.000 1.00 51.14 C
+ATOM 1671 NE ARG A 239 -2.786 11.687 29.595 1.00 52.42 N
+ATOM 1672 CZ ARG A 239 -1.971 12.510 28.939 1.00 51.59 C
+ATOM 1673 NH1 ARG A 239 -2.192 12.780 27.661 1.00 52.55 N
+ATOM 1674 NH2 ARG A 239 -0.937 13.063 29.555 1.00 50.36 N
+ATOM 1675 N TRP A 240 -4.058 9.577 35.953 1.00 48.22 N
+ATOM 1676 CA TRP A 240 -3.541 9.071 37.211 1.00 49.16 C
+ATOM 1677 C TRP A 240 -4.501 8.105 37.898 1.00 47.37 C
+ATOM 1678 O TRP A 240 -4.069 7.113 38.466 1.00 47.30 O
+ATOM 1679 CB TRP A 240 -3.172 10.235 38.135 1.00 50.08 C
+ATOM 1680 CG TRP A 240 -1.952 10.976 37.660 1.00 55.15 C
+ATOM 1681 CD1 TRP A 240 -1.891 12.273 37.224 1.00 57.87 C
+ATOM 1682 CD2 TRP A 240 -0.624 10.447 37.525 1.00 56.55 C
+ATOM 1683 NE1 TRP A 240 -0.609 12.581 36.822 1.00 57.41 N
+ATOM 1684 CE2 TRP A 240 0.187 11.479 36.996 1.00 57.47 C
+ATOM 1685 CE3 TRP A 240 -0.041 9.200 37.797 1.00 56.70 C
+ATOM 1686 CZ2 TRP A 240 1.552 11.302 36.734 1.00 58.12 C
+ATOM 1687 CZ3 TRP A 240 1.316 9.024 37.536 1.00 57.70 C
+ATOM 1688 CH2 TRP A 240 2.097 10.072 37.008 1.00 58.35 C
+ATOM 1689 N LEU A 241 -5.799 8.383 37.836 1.00 46.34 N
+ATOM 1690 CA LEU A 241 -6.782 7.501 38.450 1.00 44.69 C
+ATOM 1691 C LEU A 241 -6.659 6.133 37.783 1.00 44.50 C
+ATOM 1692 O LEU A 241 -6.722 5.098 38.447 1.00 43.60 O
+ATOM 1693 CB LEU A 241 -8.197 8.040 38.238 1.00 44.28 C
+ATOM 1694 CG LEU A 241 -9.300 7.704 39.255 1.00 47.85 C
+ATOM 1695 CD1 LEU A 241 -10.560 7.371 38.477 1.00 46.86 C
+ATOM 1696 CD2 LEU A 241 -8.920 6.538 40.169 1.00 44.83 C
+ATOM 1697 N VAL A 242 -6.478 6.135 36.466 1.00 43.25 N
+ATOM 1698 CA VAL A 242 -6.345 4.892 35.720 1.00 44.08 C
+ATOM 1699 C VAL A 242 -4.991 4.233 35.973 1.00 44.83 C
+ATOM 1700 O VAL A 242 -4.924 3.022 36.133 1.00 45.25 O
+ATOM 1701 CB VAL A 242 -6.532 5.115 34.199 1.00 43.04 C
+ATOM 1702 CG1 VAL A 242 -6.298 3.819 33.449 1.00 43.17 C
+ATOM 1703 CG2 VAL A 242 -7.940 5.610 33.916 1.00 42.96 C
+ATOM 1704 N ILE A 243 -3.919 5.024 36.008 1.00 44.55 N
+ATOM 1705 CA ILE A 243 -2.586 4.481 36.258 1.00 45.48 C
+ATOM 1706 C ILE A 243 -2.548 3.789 37.627 1.00 47.90 C
+ATOM 1707 O ILE A 243 -1.991 2.698 37.763 1.00 48.80 O
+ATOM 1708 CB ILE A 243 -1.485 5.598 36.211 1.00 44.95 C
+ATOM 1709 CG1 ILE A 243 -1.217 6.026 34.763 1.00 42.03 C
+ATOM 1710 CG2 ILE A 243 -0.195 5.104 36.854 1.00 40.45 C
+ATOM 1711 CD1 ILE A 243 -0.206 7.147 34.627 0.00 43.27 C
+ATOM 1712 N PHE A 244 -3.150 4.423 38.630 1.00 48.64 N
+ATOM 1713 CA PHE A 244 -3.190 3.885 39.986 1.00 48.89 C
+ATOM 1714 C PHE A 244 -3.968 2.574 40.066 1.00 48.87 C
+ATOM 1715 O PHE A 244 -3.487 1.590 40.629 1.00 48.40 O
+ATOM 1716 CB PHE A 244 -3.822 4.906 40.934 1.00 53.09 C
+ATOM 1717 CG PHE A 244 -4.047 4.384 42.329 1.00 58.68 C
+ATOM 1718 CD1 PHE A 244 -2.978 4.218 43.209 1.00 61.13 C
+ATOM 1719 CD2 PHE A 244 -5.328 4.040 42.760 1.00 60.55 C
+ATOM 1720 CE1 PHE A 244 -3.181 3.715 44.501 1.00 61.90 C
+ATOM 1721 CE2 PHE A 244 -5.543 3.535 44.050 1.00 61.27 C
+ATOM 1722 CZ PHE A 244 -4.468 3.373 44.920 1.00 61.16 C
+ATOM 1723 N LEU A 245 -5.176 2.567 39.511 1.00 46.72 N
+ATOM 1724 CA LEU A 245 -6.013 1.376 39.528 1.00 47.02 C
+ATOM 1725 C LEU A 245 -5.355 0.258 38.726 1.00 47.18 C
+ATOM 1726 O LEU A 245 -5.418 -0.913 39.094 1.00 45.67 O
+ATOM 1727 CB LEU A 245 -7.392 1.691 38.940 1.00 46.79 C
+ATOM 1728 CG LEU A 245 -8.238 2.737 39.676 1.00 47.87 C
+ATOM 1729 CD1 LEU A 245 -9.457 3.097 38.839 1.00 45.75 C
+ATOM 1730 CD2 LEU A 245 -8.655 2.197 41.032 1.00 45.93 C
+ATOM 1731 N SER A 246 -4.725 0.642 37.623 1.00 47.35 N
+ATOM 1732 CA SER A 246 -4.037 -0.293 36.745 1.00 47.41 C
+ATOM 1733 C SER A 246 -2.838 -0.896 37.477 1.00 46.76 C
+ATOM 1734 O SER A 246 -2.600 -2.103 37.414 1.00 44.66 O
+ATOM 1735 CB SER A 246 -3.570 0.442 35.485 1.00 46.45 C
+ATOM 1736 OG SER A 246 -2.981 -0.444 34.555 1.00 52.27 O
+ATOM 1737 N GLY A 247 -2.096 -0.037 38.173 1.00 46.73 N
+ATOM 1738 CA GLY A 247 -0.928 -0.472 38.916 1.00 46.22 C
+ATOM 1739 C GLY A 247 -1.288 -1.237 40.174 1.00 47.28 C
+ATOM 1740 O GLY A 247 -0.542 -2.117 40.602 1.00 47.20 O
+ATOM 1741 N SER A 248 -2.424 -0.898 40.778 1.00 47.89 N
+ATOM 1742 CA SER A 248 -2.875 -1.585 41.984 1.00 47.88 C
+ATOM 1743 C SER A 248 -3.198 -3.040 41.656 1.00 48.11 C
+ATOM 1744 O SER A 248 -2.858 -3.945 42.417 1.00 47.57 O
+ATOM 1745 CB SER A 248 -4.112 -0.899 42.565 1.00 48.06 C
+ATOM 1746 OG SER A 248 -3.762 0.323 43.186 1.00 49.01 O
+ATOM 1747 N LEU A 249 -3.858 -3.262 40.522 1.00 46.68 N
+ATOM 1748 CA LEU A 249 -4.193 -4.617 40.108 1.00 47.09 C
+ATOM 1749 C LEU A 249 -2.926 -5.455 39.996 1.00 46.77 C
+ATOM 1750 O LEU A 249 -2.834 -6.543 40.560 1.00 49.16 O
+ATOM 1751 CB LEU A 249 -4.905 -4.617 38.752 1.00 44.88 C
+ATOM 1752 CG LEU A 249 -6.419 -4.431 38.696 1.00 45.46 C
+ATOM 1753 CD1 LEU A 249 -6.856 -4.290 37.240 1.00 44.57 C
+ATOM 1754 CD2 LEU A 249 -7.109 -5.620 39.345 1.00 44.64 C
+ATOM 1755 N VAL A 250 -1.949 -4.937 39.262 1.00 45.87 N
+ATOM 1756 CA VAL A 250 -0.691 -5.641 39.054 1.00 44.96 C
+ATOM 1757 C VAL A 250 0.108 -5.885 40.337 1.00 44.29 C
+ATOM 1758 O VAL A 250 0.643 -6.974 40.530 1.00 44.55 O
+ATOM 1759 CB VAL A 250 0.171 -4.890 38.013 1.00 44.14 C
+ATOM 1760 CG1 VAL A 250 1.594 -5.430 37.998 1.00 42.66 C
+ATOM 1761 CG2 VAL A 250 -0.465 -5.048 36.635 1.00 44.19 C
+ATOM 1762 N ALA A 251 0.184 -4.885 41.208 1.00 41.77 N
+ATOM 1763 CA ALA A 251 0.912 -5.031 42.464 1.00 42.63 C
+ATOM 1764 C ALA A 251 0.312 -6.170 43.287 1.00 43.77 C
+ATOM 1765 O ALA A 251 1.031 -7.029 43.801 1.00 42.58 O
+ATOM 1766 CB ALA A 251 0.858 -3.737 43.260 1.00 40.41 C
+ATOM 1767 N CYS A 252 -1.011 -6.167 43.406 1.00 44.14 N
+ATOM 1768 CA CYS A 252 -1.715 -7.189 44.161 1.00 44.46 C
+ATOM 1769 C CYS A 252 -1.617 -8.541 43.459 1.00 44.77 C
+ATOM 1770 O CYS A 252 -1.612 -9.590 44.101 1.00 45.77 O
+ATOM 1771 CB CYS A 252 -3.180 -6.784 44.339 1.00 44.46 C
+ATOM 1772 SG CYS A 252 -3.405 -5.303 45.360 1.00 46.59 S
+ATOM 1773 N GLN A 253 -1.538 -8.516 42.135 1.00 43.07 N
+ATOM 1774 CA GLN A 253 -1.423 -9.751 41.380 1.00 42.47 C
+ATOM 1775 C GLN A 253 -0.052 -10.392 41.622 1.00 43.61 C
+ATOM 1776 O GLN A 253 0.055 -11.602 41.840 1.00 43.42 O
+ATOM 1777 CB GLN A 253 -1.629 -9.479 39.890 1.00 39.34 C
+ATOM 1778 CG GLN A 253 -1.278 -10.648 38.999 1.00 38.82 C
+ATOM 1779 CD GLN A 253 0.169 -10.619 38.540 1.00 43.00 C
+ATOM 1780 OE1 GLN A 253 0.778 -11.662 38.303 1.00 45.41 O
+ATOM 1781 NE2 GLN A 253 0.722 -9.418 38.395 1.00 44.11 N
+ATOM 1782 N VAL A 254 0.993 -9.572 41.586 1.00 42.99 N
+ATOM 1783 CA VAL A 254 2.349 -10.057 41.797 1.00 42.97 C
+ATOM 1784 C VAL A 254 2.487 -10.594 43.227 1.00 44.18 C
+ATOM 1785 O VAL A 254 3.159 -11.603 43.466 1.00 42.49 O
+ATOM 1786 CB VAL A 254 3.375 -8.919 41.539 1.00 41.96 C
+ATOM 1787 CG1 VAL A 254 4.776 -9.338 41.988 1.00 40.90 C
+ATOM 1788 CG2 VAL A 254 3.383 -8.571 40.049 1.00 39.80 C
+ATOM 1789 N ALA A 255 1.826 -9.924 44.165 1.00 43.86 N
+ATOM 1790 CA ALA A 255 1.866 -10.314 45.563 1.00 45.45 C
+ATOM 1791 C ALA A 255 1.408 -11.760 45.801 1.00 46.69 C
+ATOM 1792 O ALA A 255 1.965 -12.446 46.656 1.00 47.27 O
+ATOM 1793 CB ALA A 255 1.026 -9.352 46.393 1.00 45.36 C
+ATOM 1794 N ILE A 256 0.414 -12.226 45.043 1.00 46.36 N
+ATOM 1795 CA ILE A 256 -0.086 -13.586 45.218 1.00 45.99 C
+ATOM 1796 C ILE A 256 0.291 -14.594 44.132 1.00 47.48 C
+ATOM 1797 O ILE A 256 -0.038 -15.777 44.258 1.00 48.59 O
+ATOM 1798 CB ILE A 256 -1.636 -13.629 45.354 1.00 46.93 C
+ATOM 1799 CG1 ILE A 256 -2.301 -13.327 44.003 1.00 45.51 C
+ATOM 1800 CG2 ILE A 256 -2.091 -12.653 46.436 1.00 46.06 C
+ATOM 1801 CD1 ILE A 256 -3.770 -13.667 43.958 0.00 46.06 C
+ATOM 1802 N SER A 257 0.965 -14.157 43.071 1.00 46.41 N
+ATOM 1803 CA SER A 257 1.329 -15.100 42.017 1.00 44.26 C
+ATOM 1804 C SER A 257 2.642 -14.820 41.299 1.00 43.35 C
+ATOM 1805 O SER A 257 2.959 -15.482 40.309 1.00 42.22 O
+ATOM 1806 CB SER A 257 0.200 -15.201 40.988 1.00 46.63 C
+ATOM 1807 OG SER A 257 -0.029 -13.963 40.334 1.00 47.17 O
+ATOM 1808 N GLY A 258 3.410 -13.854 41.793 1.00 42.75 N
+ATOM 1809 CA GLY A 258 4.680 -13.535 41.159 1.00 43.81 C
+ATOM 1810 C GLY A 258 4.578 -12.768 39.844 1.00 43.83 C
+ATOM 1811 O GLY A 258 3.531 -12.204 39.519 1.00 44.59 O
+ATOM 1812 N SER A 259 5.671 -12.762 39.084 1.00 43.90 N
+ATOM 1813 CA SER A 259 5.745 -12.054 37.804 1.00 42.56 C
+ATOM 1814 C SER A 259 5.227 -12.836 36.605 1.00 41.54 C
+ATOM 1815 O SER A 259 5.820 -13.834 36.198 1.00 42.21 O
+ATOM 1816 CB SER A 259 7.189 -11.645 37.518 1.00 42.97 C
+ATOM 1817 OG SER A 259 7.710 -10.852 38.568 1.00 45.81 O
+ATOM 1818 N ILE A 260 4.122 -12.369 36.035 1.00 40.35 N
+ATOM 1819 CA ILE A 260 3.533 -13.001 34.862 1.00 40.93 C
+ATOM 1820 C ILE A 260 3.516 -11.969 33.728 1.00 42.96 C
+ATOM 1821 O ILE A 260 3.055 -10.839 33.915 1.00 43.35 O
+ATOM 1822 CB ILE A 260 2.085 -13.465 35.140 1.00 40.00 C
+ATOM 1823 CG1 ILE A 260 2.057 -14.424 36.343 1.00 39.95 C
+ATOM 1824 CG2 ILE A 260 1.507 -14.131 33.895 1.00 36.89 C
+ATOM 1825 CD1 ILE A 260 0.669 -14.893 36.725 0.00 39.92 C
+ATOM 1826 N GLY A 261 4.022 -12.355 32.561 1.00 43.03 N
+ATOM 1827 CA GLY A 261 4.046 -11.438 31.434 1.00 43.49 C
+ATOM 1828 C GLY A 261 3.403 -11.981 30.172 1.00 44.22 C
+ATOM 1829 O GLY A 261 2.767 -13.041 30.189 1.00 44.49 O
+ATOM 1830 N TRP A 262 3.568 -11.243 29.076 1.00 42.87 N
+ATOM 1831 CA TRP A 262 3.019 -11.616 27.778 1.00 42.58 C
+ATOM 1832 C TRP A 262 1.516 -11.849 27.782 1.00 44.31 C
+ATOM 1833 O TRP A 262 1.006 -12.700 27.048 1.00 45.41 O
+ATOM 1834 CB TRP A 262 3.731 -12.858 27.230 1.00 43.21 C
+ATOM 1835 CG TRP A 262 5.118 -12.557 26.773 1.00 44.41 C
+ATOM 1836 CD1 TRP A 262 6.259 -12.604 27.522 1.00 43.06 C
+ATOM 1837 CD2 TRP A 262 5.501 -12.060 25.485 1.00 43.42 C
+ATOM 1838 NE1 TRP A 262 7.330 -12.161 26.782 1.00 44.22 N
+ATOM 1839 CE2 TRP A 262 6.894 -11.820 25.528 1.00 43.50 C
+ATOM 1840 CE3 TRP A 262 4.802 -11.789 24.301 1.00 43.91 C
+ATOM 1841 CZ2 TRP A 262 7.604 -11.321 24.430 1.00 42.46 C
+ATOM 1842 CZ3 TRP A 262 5.510 -11.290 23.206 1.00 45.88 C
+ATOM 1843 CH2 TRP A 262 6.900 -11.062 23.283 1.00 43.41 C
+ATOM 1844 N VAL A 263 0.803 -11.089 28.602 1.00 44.61 N
+ATOM 1845 CA VAL A 263 -0.645 -11.228 28.674 1.00 46.47 C
+ATOM 1846 C VAL A 263 -1.330 -9.932 28.257 1.00 47.60 C
+ATOM 1847 O VAL A 263 -2.074 -9.897 27.273 1.00 44.76 O
+ATOM 1848 CB VAL A 263 -1.106 -11.603 30.110 1.00 46.59 C
+ATOM 1849 CG1 VAL A 263 -2.624 -11.513 30.208 1.00 45.88 C
+ATOM 1850 CG2 VAL A 263 -0.636 -13.015 30.464 1.00 45.18 C
+ATOM 1851 N GLY A 264 -1.064 -8.873 29.018 1.00 50.35 N
+ATOM 1852 CA GLY A 264 -1.656 -7.576 28.751 1.00 52.62 C
+ATOM 1853 C GLY A 264 -1.352 -7.063 27.363 1.00 53.68 C
+ATOM 1854 O GLY A 264 -2.039 -6.182 26.856 1.00 55.31 O
+ATOM 1855 N LEU A 265 -0.324 -7.618 26.738 1.00 54.01 N
+ATOM 1856 CA LEU A 265 0.048 -7.193 25.401 1.00 53.91 C
+ATOM 1857 C LEU A 265 -0.898 -7.728 24.328 1.00 55.09 C
+ATOM 1858 O LEU A 265 -1.504 -6.949 23.586 1.00 58.19 O
+ATOM 1859 CB LEU A 265 1.476 -7.644 25.088 1.00 55.43 C
+ATOM 1860 CG LEU A 265 2.131 -7.016 23.857 1.00 56.41 C
+ATOM 1861 CD1 LEU A 265 2.224 -5.501 24.053 1.00 56.35 C
+ATOM 1862 CD2 LEU A 265 3.520 -7.611 23.647 1.00 55.79 C
+ATOM 1863 N ILE A 266 -1.045 -9.052 24.267 1.00 53.94 N
+ATOM 1864 CA ILE A 266 -1.875 -9.693 23.248 1.00 51.43 C
+ATOM 1865 C ILE A 266 -3.381 -9.806 23.474 1.00 50.24 C
+ATOM 1866 O ILE A 266 -4.146 -9.870 22.505 1.00 49.51 O
+ATOM 1867 CB ILE A 266 -1.355 -11.120 22.933 1.00 52.81 C
+ATOM 1868 CG1 ILE A 266 -1.685 -12.076 24.084 1.00 52.15 C
+ATOM 1869 CG2 ILE A 266 0.148 -11.080 22.703 1.00 54.47 C
+ATOM 1870 CD1 ILE A 266 -1.259 -13.509 23.838 0.00 52.49 C
+ATOM 1871 N ILE A 267 -3.821 -9.841 24.726 1.00 47.64 N
+ATOM 1872 CA ILE A 267 -5.249 -9.989 24.976 1.00 47.10 C
+ATOM 1873 C ILE A 267 -6.082 -8.813 24.476 1.00 47.12 C
+ATOM 1874 O ILE A 267 -7.068 -9.013 23.761 1.00 47.35 O
+ATOM 1875 CB ILE A 267 -5.538 -10.265 26.476 1.00 46.98 C
+ATOM 1876 CG1 ILE A 267 -4.947 -11.626 26.855 1.00 47.46 C
+ATOM 1877 CG2 ILE A 267 -7.051 -10.279 26.737 1.00 46.14 C
+ATOM 1878 CD1 ILE A 267 -5.152 -12.008 28.298 0.00 47.31 C
+ATOM 1879 N PRO A 268 -5.714 -7.575 24.844 1.00 47.14 N
+ATOM 1880 CA PRO A 268 -6.535 -6.471 24.337 1.00 47.58 C
+ATOM 1881 C PRO A 268 -6.613 -6.447 22.811 1.00 47.09 C
+ATOM 1882 O PRO A 268 -7.638 -6.066 22.248 1.00 47.03 O
+ATOM 1883 CB PRO A 268 -5.876 -5.225 24.941 1.00 46.46 C
+ATOM 1884 CG PRO A 268 -4.528 -5.694 25.407 1.00 47.36 C
+ATOM 1885 CD PRO A 268 -4.752 -7.100 25.848 1.00 46.63 C
+ATOM 1886 N HIS A 269 -5.549 -6.877 22.140 1.00 48.08 N
+ATOM 1887 CA HIS A 269 -5.568 -6.915 20.679 1.00 50.70 C
+ATOM 1888 C HIS A 269 -6.647 -7.890 20.199 1.00 51.19 C
+ATOM 1889 O HIS A 269 -7.490 -7.536 19.372 1.00 51.65 O
+ATOM 1890 CB HIS A 269 -4.210 -7.344 20.117 1.00 53.97 C
+ATOM 1891 CG HIS A 269 -4.230 -7.605 18.643 1.00 59.64 C
+ATOM 1892 ND1 HIS A 269 -4.647 -6.663 17.725 1.00 62.42 N
+ATOM 1893 CD2 HIS A 269 -3.923 -8.714 17.928 1.00 62.41 C
+ATOM 1894 CE1 HIS A 269 -4.599 -7.181 16.510 1.00 63.13 C
+ATOM 1895 NE2 HIS A 269 -4.164 -8.425 16.606 1.00 64.54 N
+ATOM 1896 N LEU A 270 -6.617 -9.118 20.713 1.00 50.29 N
+ATOM 1897 CA LEU A 270 -7.615 -10.114 20.334 1.00 49.96 C
+ATOM 1898 C LEU A 270 -9.011 -9.575 20.613 1.00 48.94 C
+ATOM 1899 O LEU A 270 -9.943 -9.804 19.847 1.00 48.99 O
+ATOM 1900 CB LEU A 270 -7.417 -11.413 21.120 1.00 50.79 C
+ATOM 1901 CG LEU A 270 -6.191 -12.267 20.799 1.00 51.19 C
+ATOM 1902 CD1 LEU A 270 -6.184 -13.486 21.698 1.00 51.71 C
+ATOM 1903 CD2 LEU A 270 -6.224 -12.687 19.336 1.00 51.76 C
+ATOM 1904 N SER A 271 -9.151 -8.852 21.716 1.00 48.28 N
+ATOM 1905 CA SER A 271 -10.441 -8.295 22.082 1.00 48.21 C
+ATOM 1906 C SER A 271 -10.900 -7.245 21.083 1.00 49.33 C
+ATOM 1907 O SER A 271 -12.078 -7.205 20.729 1.00 50.19 O
+ATOM 1908 CB SER A 271 -10.376 -7.694 23.483 1.00 47.88 C
+ATOM 1909 OG SER A 271 -10.015 -8.678 24.435 1.00 46.23 O
+ATOM 1910 N ARG A 272 -9.985 -6.390 20.631 1.00 49.38 N
+ATOM 1911 CA ARG A 272 -10.358 -5.368 19.658 1.00 51.11 C
+ATOM 1912 C ARG A 272 -10.733 -6.041 18.341 1.00 52.55 C
+ATOM 1913 O ARG A 272 -11.470 -5.477 17.532 1.00 52.20 O
+ATOM 1914 CB ARG A 272 -9.226 -4.345 19.458 1.00 49.48 C
+ATOM 1915 CG ARG A 272 -9.212 -3.250 20.529 1.00 48.72 C
+ATOM 1916 CD ARG A 272 -8.098 -2.223 20.329 1.00 48.51 C
+ATOM 1917 NE ARG A 272 -6.776 -2.813 20.501 1.00 48.19 N
+ATOM 1918 CZ ARG A 272 -5.993 -2.624 21.560 1.00 46.74 C
+ATOM 1919 NH1 ARG A 272 -4.809 -3.219 21.609 1.00 45.41 N
+ATOM 1920 NH2 ARG A 272 -6.379 -1.837 22.557 1.00 44.67 N
+ATOM 1921 N MET A 273 -10.239 -7.257 18.130 1.00 54.02 N
+ATOM 1922 CA MET A 273 -10.585 -7.992 16.918 1.00 56.32 C
+ATOM 1923 C MET A 273 -12.032 -8.470 17.037 1.00 56.43 C
+ATOM 1924 O MET A 273 -12.724 -8.655 16.037 1.00 56.69 O
+ATOM 1925 CB MET A 273 -9.665 -9.201 16.731 1.00 57.47 C
+ATOM 1926 CG MET A 273 -8.256 -8.850 16.286 1.00 61.31 C
+ATOM 1927 SD MET A 273 -7.197 -10.306 16.096 1.00 65.08 S
+ATOM 1928 CE MET A 273 -7.665 -10.875 14.450 1.00 64.60 C
+ATOM 1929 N LEU A 274 -12.489 -8.648 18.272 1.00 55.39 N
+ATOM 1930 CA LEU A 274 -13.839 -9.123 18.525 1.00 55.49 C
+ATOM 1931 C LEU A 274 -14.914 -8.058 18.657 1.00 55.61 C
+ATOM 1932 O LEU A 274 -15.945 -8.134 17.991 1.00 56.62 O
+ATOM 1933 CB LEU A 274 -13.860 -9.994 19.788 1.00 56.04 C
+ATOM 1934 CG LEU A 274 -13.426 -11.462 19.691 1.00 56.72 C
+ATOM 1935 CD1 LEU A 274 -12.130 -11.588 18.904 1.00 58.60 C
+ATOM 1936 CD2 LEU A 274 -13.262 -12.028 21.091 1.00 56.55 C
+ATOM 1937 N VAL A 275 -14.679 -7.062 19.505 1.00 55.32 N
+ATOM 1938 CA VAL A 275 -15.685 -6.036 19.749 1.00 54.47 C
+ATOM 1939 C VAL A 275 -15.344 -4.602 19.320 1.00 54.04 C
+ATOM 1940 O VAL A 275 -16.139 -3.688 19.531 1.00 55.16 O
+ATOM 1941 CB VAL A 275 -16.071 -6.046 21.255 1.00 55.32 C
+ATOM 1942 CG1 VAL A 275 -14.947 -5.453 22.088 1.00 54.87 C
+ATOM 1943 CG2 VAL A 275 -17.369 -5.293 21.479 1.00 58.42 C
+ATOM 1944 N GLY A 276 -14.178 -4.390 18.721 1.00 52.73 N
+ATOM 1945 CA GLY A 276 -13.826 -3.045 18.296 1.00 50.59 C
+ATOM 1946 C GLY A 276 -13.049 -2.212 19.304 1.00 50.43 C
+ATOM 1947 O GLY A 276 -12.658 -2.697 20.369 1.00 49.87 O
+ATOM 1948 N ALA A 277 -12.855 -0.936 18.972 1.00 48.95 N
+ATOM 1949 CA ALA A 277 -12.091 -0.003 19.797 1.00 47.88 C
+ATOM 1950 C ALA A 277 -12.820 0.713 20.935 1.00 47.46 C
+ATOM 1951 O ALA A 277 -12.185 1.117 21.910 1.00 48.73 O
+ATOM 1952 CB ALA A 277 -11.422 1.031 18.894 1.00 48.50 C
+ATOM 1953 N ASN A 278 -14.131 0.893 20.827 1.00 47.04 N
+ATOM 1954 CA ASN A 278 -14.862 1.575 21.891 1.00 46.98 C
+ATOM 1955 C ASN A 278 -14.605 0.858 23.219 1.00 48.71 C
+ATOM 1956 O ASN A 278 -14.974 -0.304 23.389 1.00 47.72 O
+ATOM 1957 CB ASN A 278 -16.360 1.610 21.568 1.00 45.39 C
+ATOM 1958 CG ASN A 278 -17.171 2.321 22.638 1.00 48.43 C
+ATOM 1959 OD1 ASN A 278 -16.667 3.205 23.328 1.00 47.38 O
+ATOM 1960 ND2 ASN A 278 -18.441 1.946 22.771 1.00 50.82 N
+ATOM 1961 N HIS A 279 -13.962 1.554 24.153 1.00 51.38 N
+ATOM 1962 CA HIS A 279 -13.631 0.969 25.451 1.00 54.33 C
+ATOM 1963 C HIS A 279 -14.829 0.492 26.255 1.00 55.91 C
+ATOM 1964 O HIS A 279 -14.719 -0.456 27.039 1.00 55.75 O
+ATOM 1965 CB HIS A 279 -12.814 1.953 26.299 1.00 53.88 C
+ATOM 1966 CG HIS A 279 -11.437 2.206 25.768 1.00 55.72 C
+ATOM 1967 ND1 HIS A 279 -11.168 3.172 24.822 1.00 56.40 N
+ATOM 1968 CD2 HIS A 279 -10.258 1.592 26.025 1.00 55.05 C
+ATOM 1969 CE1 HIS A 279 -9.882 3.143 24.520 1.00 56.41 C
+ATOM 1970 NE2 HIS A 279 -9.308 2.192 25.236 1.00 56.12 N
+ATOM 1971 N GLN A 280 -15.970 1.144 26.064 1.00 57.60 N
+ATOM 1972 CA GLN A 280 -17.179 0.773 26.786 1.00 58.45 C
+ATOM 1973 C GLN A 280 -17.498 -0.708 26.582 1.00 57.91 C
+ATOM 1974 O GLN A 280 -18.103 -1.351 27.443 1.00 57.69 O
+ATOM 1975 CB GLN A 280 -18.352 1.636 26.319 1.00 61.09 C
+ATOM 1976 CG GLN A 280 -19.633 1.425 27.110 1.00 65.06 C
+ATOM 1977 CD GLN A 280 -20.753 2.361 26.679 1.00 68.02 C
+ATOM 1978 OE1 GLN A 280 -21.878 2.263 27.174 1.00 70.39 O
+ATOM 1979 NE2 GLN A 280 -20.451 3.273 25.754 1.00 67.24 N
+ATOM 1980 N SER A 281 -17.079 -1.247 25.442 1.00 56.67 N
+ATOM 1981 CA SER A 281 -17.315 -2.650 25.122 1.00 55.81 C
+ATOM 1982 C SER A 281 -16.024 -3.458 25.200 1.00 53.82 C
+ATOM 1983 O SER A 281 -16.053 -4.674 25.393 1.00 53.21 O
+ATOM 1984 CB SER A 281 -17.902 -2.780 23.713 1.00 57.37 C
+ATOM 1985 OG SER A 281 -19.173 -2.160 23.629 1.00 62.17 O
+ATOM 1986 N LEU A 282 -14.897 -2.769 25.055 1.00 51.15 N
+ATOM 1987 CA LEU A 282 -13.585 -3.403 25.072 1.00 49.20 C
+ATOM 1988 C LEU A 282 -13.164 -3.949 26.435 1.00 47.11 C
+ATOM 1989 O LEU A 282 -12.688 -5.074 26.522 1.00 45.79 O
+ATOM 1990 CB LEU A 282 -12.515 -2.417 24.594 1.00 47.05 C
+ATOM 1991 CG LEU A 282 -11.522 -2.827 23.501 1.00 49.04 C
+ATOM 1992 CD1 LEU A 282 -10.278 -1.948 23.650 1.00 48.56 C
+ATOM 1993 CD2 LEU A 282 -11.131 -4.297 23.601 1.00 43.30 C
+ATOM 1994 N LEU A 283 -13.318 -3.151 27.488 1.00 46.10 N
+ATOM 1995 CA LEU A 283 -12.914 -3.590 28.817 1.00 46.39 C
+ATOM 1996 C LEU A 283 -13.562 -4.908 29.231 1.00 48.75 C
+ATOM 1997 O LEU A 283 -12.864 -5.856 29.590 1.00 48.35 O
+ATOM 1998 CB LEU A 283 -13.214 -2.518 29.872 1.00 44.04 C
+ATOM 1999 CG LEU A 283 -12.457 -1.186 29.828 1.00 44.77 C
+ATOM 2000 CD1 LEU A 283 -12.309 -0.657 31.249 1.00 41.41 C
+ATOM 2001 CD2 LEU A 283 -11.092 -1.355 29.208 1.00 44.20 C
+ATOM 2002 N PRO A 284 -14.903 -4.990 29.192 1.00 50.04 N
+ATOM 2003 CA PRO A 284 -15.555 -6.246 29.581 1.00 50.19 C
+ATOM 2004 C PRO A 284 -15.110 -7.428 28.724 1.00 49.54 C
+ATOM 2005 O PRO A 284 -14.927 -8.538 29.230 1.00 49.75 O
+ATOM 2006 CB PRO A 284 -17.043 -5.929 29.435 1.00 50.59 C
+ATOM 2007 CG PRO A 284 -17.063 -4.840 28.390 1.00 52.67 C
+ATOM 2008 CD PRO A 284 -15.901 -3.980 28.798 1.00 50.00 C
+ATOM 2009 N CYS A 285 -14.917 -7.185 27.431 1.00 47.11 N
+ATOM 2010 CA CYS A 285 -14.485 -8.235 26.519 1.00 44.84 C
+ATOM 2011 C CYS A 285 -13.049 -8.683 26.789 1.00 45.24 C
+ATOM 2012 O CYS A 285 -12.749 -9.874 26.722 1.00 46.12 O
+ATOM 2013 CB CYS A 285 -14.616 -7.768 25.068 1.00 43.73 C
+ATOM 2014 SG CYS A 285 -14.045 -8.965 23.824 1.00 47.61 S
+ATOM 2015 N THR A 286 -12.157 -7.745 27.100 1.00 45.16 N
+ATOM 2016 CA THR A 286 -10.770 -8.115 27.360 1.00 43.79 C
+ATOM 2017 C THR A 286 -10.661 -8.863 28.687 1.00 42.53 C
+ATOM 2018 O THR A 286 -9.820 -9.749 28.838 1.00 40.85 O
+ATOM 2019 CB THR A 286 -9.822 -6.885 27.393 1.00 43.75 C
+ATOM 2020 OG1 THR A 286 -10.062 -6.123 28.579 1.00 50.55 O
+ATOM 2021 CG2 THR A 286 -10.053 -5.998 26.188 1.00 42.31 C
+ATOM 2022 N MET A 287 -11.507 -8.498 29.647 1.00 41.95 N
+ATOM 2023 CA MET A 287 -11.516 -9.163 30.947 1.00 42.96 C
+ATOM 2024 C MET A 287 -11.900 -10.628 30.768 1.00 43.09 C
+ATOM 2025 O MET A 287 -11.259 -11.513 31.316 1.00 43.79 O
+ATOM 2026 CB MET A 287 -12.513 -8.496 31.891 1.00 41.74 C
+ATOM 2027 CG MET A 287 -12.043 -7.180 32.470 1.00 41.92 C
+ATOM 2028 SD MET A 287 -13.194 -6.585 33.710 1.00 44.80 S
+ATOM 2029 CE MET A 287 -12.541 -7.421 35.210 1.00 46.71 C
+ATOM 2030 N LEU A 288 -12.943 -10.872 29.984 1.00 43.67 N
+ATOM 2031 CA LEU A 288 -13.416 -12.221 29.723 1.00 45.68 C
+ATOM 2032 C LEU A 288 -12.441 -13.065 28.900 1.00 46.76 C
+ATOM 2033 O LEU A 288 -12.252 -14.254 29.176 1.00 46.61 O
+ATOM 2034 CB LEU A 288 -14.775 -12.167 29.023 1.00 46.39 C
+ATOM 2035 CG LEU A 288 -15.932 -11.764 29.939 1.00 48.02 C
+ATOM 2036 CD1 LEU A 288 -17.208 -11.568 29.133 1.00 48.13 C
+ATOM 2037 CD2 LEU A 288 -16.120 -12.849 30.997 1.00 49.24 C
+ATOM 2038 N VAL A 289 -11.830 -12.463 27.884 1.00 45.60 N
+ATOM 2039 CA VAL A 289 -10.879 -13.194 27.055 1.00 43.88 C
+ATOM 2040 C VAL A 289 -9.602 -13.450 27.853 1.00 44.28 C
+ATOM 2041 O VAL A 289 -8.951 -14.482 27.689 1.00 44.14 O
+ATOM 2042 CB VAL A 289 -10.519 -12.408 25.773 1.00 42.31 C
+ATOM 2043 CG1 VAL A 289 -9.420 -13.130 25.008 1.00 41.10 C
+ATOM 2044 CG2 VAL A 289 -11.745 -12.257 24.900 1.00 41.30 C
+ATOM 2045 N GLY A 290 -9.255 -12.503 28.718 1.00 42.65 N
+ATOM 2046 CA GLY A 290 -8.059 -12.645 29.520 1.00 42.72 C
+ATOM 2047 C GLY A 290 -8.199 -13.748 30.549 1.00 44.13 C
+ATOM 2048 O GLY A 290 -7.271 -14.535 30.762 1.00 42.41 O
+ATOM 2049 N ALA A 291 -9.365 -13.799 31.187 1.00 42.96 N
+ATOM 2050 CA ALA A 291 -9.652 -14.803 32.202 1.00 43.13 C
+ATOM 2051 C ALA A 291 -9.533 -16.204 31.613 1.00 42.49 C
+ATOM 2052 O ALA A 291 -8.781 -17.037 32.120 1.00 40.32 O
+ATOM 2053 CB ALA A 291 -11.053 -14.587 32.774 1.00 42.03 C
+ATOM 2054 N THR A 292 -10.270 -16.454 30.537 1.00 43.30 N
+ATOM 2055 CA THR A 292 -10.250 -17.754 29.885 1.00 44.73 C
+ATOM 2056 C THR A 292 -8.851 -18.121 29.406 1.00 44.83 C
+ATOM 2057 O THR A 292 -8.391 -19.251 29.596 1.00 46.09 O
+ATOM 2058 CB THR A 292 -11.209 -17.794 28.675 1.00 45.23 C
+ATOM 2059 OG1 THR A 292 -12.548 -17.529 29.114 1.00 47.71 O
+ATOM 2060 CG2 THR A 292 -11.163 -19.169 28.004 1.00 44.06 C
+ATOM 2061 N TYR A 293 -8.180 -17.164 28.779 1.00 43.77 N
+ATOM 2062 CA TYR A 293 -6.839 -17.389 28.263 1.00 42.35 C
+ATOM 2063 C TYR A 293 -5.854 -17.803 29.360 1.00 41.40 C
+ATOM 2064 O TYR A 293 -5.062 -18.718 29.177 1.00 41.08 O
+ATOM 2065 CB TYR A 293 -6.351 -16.123 27.541 1.00 42.46 C
+ATOM 2066 CG TYR A 293 -4.940 -16.200 27.008 1.00 40.84 C
+ATOM 2067 CD1 TYR A 293 -3.861 -15.771 27.775 1.00 42.03 C
+ATOM 2068 CD2 TYR A 293 -4.683 -16.720 25.743 1.00 41.63 C
+ATOM 2069 CE1 TYR A 293 -2.556 -15.857 27.294 1.00 43.74 C
+ATOM 2070 CE2 TYR A 293 -3.386 -16.813 25.252 1.00 43.55 C
+ATOM 2071 CZ TYR A 293 -2.325 -16.380 26.032 1.00 45.58 C
+ATOM 2072 OH TYR A 293 -1.034 -16.474 25.553 1.00 47.27 O
+ATOM 2073 N MET A 294 -5.903 -17.140 30.506 1.00 42.73 N
+ATOM 2074 CA MET A 294 -4.979 -17.487 31.577 1.00 45.44 C
+ATOM 2075 C MET A 294 -5.276 -18.898 32.095 1.00 46.02 C
+ATOM 2076 O MET A 294 -4.364 -19.699 32.288 1.00 46.64 O
+ATOM 2077 CB MET A 294 -5.068 -16.468 32.718 1.00 45.41 C
+ATOM 2078 CG MET A 294 -3.932 -16.585 33.733 1.00 48.64 C
+ATOM 2079 SD MET A 294 -2.299 -16.108 33.076 1.00 50.48 S
+ATOM 2080 CE MET A 294 -2.084 -14.554 33.911 1.00 51.28 C
+ATOM 2081 N LEU A 295 -6.555 -19.191 32.315 1.00 46.11 N
+ATOM 2082 CA LEU A 295 -6.977 -20.502 32.791 1.00 46.96 C
+ATOM 2083 C LEU A 295 -6.485 -21.584 31.827 1.00 47.78 C
+ATOM 2084 O LEU A 295 -5.942 -22.598 32.254 1.00 47.13 O
+ATOM 2085 CB LEU A 295 -8.505 -20.557 32.904 1.00 46.02 C
+ATOM 2086 CG LEU A 295 -9.126 -21.886 33.360 1.00 48.48 C
+ATOM 2087 CD1 LEU A 295 -8.581 -22.282 34.739 1.00 46.15 C
+ATOM 2088 CD2 LEU A 295 -10.647 -21.754 33.400 1.00 43.56 C
+ATOM 2089 N LEU A 296 -6.669 -21.365 30.529 1.00 49.16 N
+ATOM 2090 CA LEU A 296 -6.215 -22.337 29.541 1.00 52.82 C
+ATOM 2091 C LEU A 296 -4.716 -22.579 29.689 1.00 54.56 C
+ATOM 2092 O LEU A 296 -4.255 -23.719 29.695 1.00 55.44 O
+ATOM 2093 CB LEU A 296 -6.506 -21.848 28.116 1.00 51.97 C
+ATOM 2094 CG LEU A 296 -7.966 -21.810 27.655 1.00 53.81 C
+ATOM 2095 CD1 LEU A 296 -8.038 -21.209 26.255 1.00 51.62 C
+ATOM 2096 CD2 LEU A 296 -8.559 -23.218 27.665 1.00 51.52 C
+ATOM 2097 N VAL A 297 -3.954 -21.500 29.813 1.00 55.62 N
+ATOM 2098 CA VAL A 297 -2.511 -21.617 29.950 1.00 56.52 C
+ATOM 2099 C VAL A 297 -2.111 -22.278 31.266 1.00 58.06 C
+ATOM 2100 O VAL A 297 -1.180 -23.082 31.300 1.00 56.90 O
+ATOM 2101 CB VAL A 297 -1.831 -20.225 29.850 1.00 56.12 C
+ATOM 2102 CG1 VAL A 297 -0.329 -20.346 30.098 1.00 51.75 C
+ATOM 2103 CG2 VAL A 297 -2.093 -19.624 28.474 1.00 55.76 C
+ATOM 2104 N ASP A 298 -2.814 -21.944 32.345 1.00 59.16 N
+ATOM 2105 CA ASP A 298 -2.494 -22.509 33.649 1.00 62.05 C
+ATOM 2106 C ASP A 298 -2.734 -24.008 33.758 1.00 63.79 C
+ATOM 2107 O ASP A 298 -1.933 -24.720 34.357 1.00 63.53 O
+ATOM 2108 CB ASP A 298 -3.278 -21.809 34.756 1.00 61.87 C
+ATOM 2109 CG ASP A 298 -2.973 -22.383 36.133 1.00 63.69 C
+ATOM 2110 OD1 ASP A 298 -3.917 -22.856 36.804 1.00 64.41 O
+ATOM 2111 OD2 ASP A 298 -1.788 -22.362 36.541 1.00 62.85 O
+ATOM 2112 N ASN A 299 -3.838 -24.496 33.203 1.00 66.08 N
+ATOM 2113 CA ASN A 299 -4.097 -25.923 33.287 1.00 68.98 C
+ATOM 2114 C ASN A 299 -3.334 -26.666 32.191 1.00 69.93 C
+ATOM 2115 O ASN A 299 -3.560 -27.851 31.940 1.00 71.25 O
+ATOM 2116 CB ASN A 299 -5.611 -26.220 33.266 1.00 68.34 C
+ATOM 2117 CG ASN A 299 -6.276 -25.851 31.962 1.00 69.42 C
+ATOM 2118 OD1 ASN A 299 -7.491 -25.636 31.916 1.00 69.06 O
+ATOM 2119 ND2 ASN A 299 -5.497 -25.794 30.889 1.00 70.57 N
+ATOM 2120 N VAL A 300 -2.425 -25.946 31.541 1.00 70.13 N
+ATOM 2121 CA VAL A 300 -1.564 -26.531 30.520 1.00 70.95 C
+ATOM 2122 C VAL A 300 -0.238 -26.722 31.246 1.00 71.65 C
+ATOM 2123 O VAL A 300 0.507 -27.659 30.974 1.00 71.88 O
+ATOM 2124 CB VAL A 300 -1.361 -25.592 29.303 1.00 70.66 C
+ATOM 2125 CG1 VAL A 300 -0.129 -26.014 28.512 1.00 69.00 C
+ATOM 2126 CG2 VAL A 300 -2.580 -25.652 28.398 1.00 70.65 C
+ATOM 2127 N ALA A 301 0.033 -25.823 32.188 1.00 72.85 N
+ATOM 2128 CA ALA A 301 1.247 -25.886 32.990 1.00 75.20 C
+ATOM 2129 C ALA A 301 1.183 -27.144 33.850 1.00 77.14 C
+ATOM 2130 O ALA A 301 2.209 -27.673 34.283 1.00 77.61 O
+ATOM 2131 CB ALA A 301 1.354 -24.652 33.874 1.00 74.20 C
+ATOM 2132 N ARG A 302 -0.038 -27.612 34.095 1.00 79.18 N
+ATOM 2133 CA ARG A 302 -0.260 -28.813 34.889 1.00 81.20 C
+ATOM 2134 C ARG A 302 -0.224 -30.029 33.970 1.00 82.96 C
+ATOM 2135 O ARG A 302 0.537 -30.969 34.197 1.00 84.12 O
+ATOM 2136 CB ARG A 302 -1.617 -28.751 35.594 1.00 79.86 C
+ATOM 2137 CG ARG A 302 -1.815 -27.556 36.505 1.00 77.35 C
+ATOM 2138 CD ARG A 302 -3.119 -27.693 37.274 1.00 77.42 C
+ATOM 2139 NE ARG A 302 -4.280 -27.785 36.389 1.00 77.88 N
+ATOM 2140 CZ ARG A 302 -5.479 -28.225 36.766 1.00 77.01 C
+ATOM 2141 NH1 ARG A 302 -6.476 -28.271 35.894 1.00 74.75 N
+ATOM 2142 NH2 ARG A 302 -5.679 -28.631 38.012 1.00 77.06 N
+ATOM 2143 N SER A 303 -1.051 -30.002 32.929 1.00 84.53 N
+ATOM 2144 CA SER A 303 -1.116 -31.097 31.967 1.00 86.61 C
+ATOM 2145 C SER A 303 0.256 -31.396 31.369 1.00 88.13 C
+ATOM 2146 O SER A 303 0.770 -32.507 31.495 1.00 88.27 O
+ATOM 2147 CB SER A 303 -2.085 -30.752 30.833 1.00 86.59 C
+ATOM 2148 OG SER A 303 -3.392 -30.512 31.320 1.00 88.65 O
+ATOM 2149 N LEU A 304 0.831 -30.384 30.721 1.00 89.66 N
+ATOM 2150 CA LEU A 304 2.132 -30.474 30.061 1.00 90.14 C
+ATOM 2151 C LEU A 304 3.102 -31.481 30.673 1.00 90.37 C
+ATOM 2152 O LEU A 304 3.631 -32.340 29.967 1.00 91.13 O
+ATOM 2153 CB LEU A 304 2.791 -29.089 30.020 0.00 90.24 C
+ATOM 2154 CG LEU A 304 4.020 -28.862 29.128 0.00 90.34 C
+ATOM 2155 CD1 LEU A 304 5.229 -29.604 29.675 0.00 90.39 C
+ATOM 2156 CD2 LEU A 304 3.701 -29.310 27.710 0.00 90.39 C
+ATOM 2157 N SER A 305 3.341 -31.382 31.976 1.00 89.79 N
+ATOM 2158 CA SER A 305 4.275 -32.296 32.627 1.00 89.25 C
+ATOM 2159 C SER A 305 3.803 -32.776 33.993 1.00 88.33 C
+ATOM 2160 O SER A 305 2.748 -32.367 34.475 1.00 88.25 O
+ATOM 2161 CB SER A 305 5.640 -31.615 32.768 1.00 89.57 C
+ATOM 2162 OG SER A 305 6.567 -32.450 33.438 1.00 90.99 O
+ATOM 2163 N ASP A 306 4.593 -33.658 34.603 1.00 87.81 N
+ATOM 2164 CA ASP A 306 4.284 -34.189 35.930 1.00 86.29 C
+ATOM 2165 C ASP A 306 4.638 -33.101 36.935 1.00 84.47 C
+ATOM 2166 O ASP A 306 3.969 -32.935 37.959 1.00 83.81 O
+ATOM 2167 CB ASP A 306 5.114 -35.448 36.219 1.00 86.75 C
+ATOM 2168 CG ASP A 306 4.791 -36.591 35.275 1.00 86.96 C
+ATOM 2169 OD1 ASP A 306 4.970 -36.422 34.051 0.00 87.00 O
+ATOM 2170 OD2 ASP A 306 4.359 -37.659 35.758 0.00 87.00 O
+ATOM 2171 N ALA A 307 5.698 -32.362 36.622 1.00 81.89 N
+ATOM 2172 CA ALA A 307 6.161 -31.272 37.469 1.00 79.83 C
+ATOM 2173 C ALA A 307 5.474 -29.970 37.063 1.00 78.18 C
+ATOM 2174 O ALA A 307 5.051 -29.805 35.915 1.00 78.87 O
+ATOM 2175 CB ALA A 307 7.676 -31.124 37.352 1.00 79.47 C
+ATOM 2176 N GLU A 308 5.363 -29.049 38.012 1.00 75.02 N
+ATOM 2177 CA GLU A 308 4.731 -27.764 37.759 1.00 71.72 C
+ATOM 2178 C GLU A 308 5.701 -26.788 37.109 1.00 68.30 C
+ATOM 2179 O GLU A 308 6.632 -26.314 37.757 1.00 68.29 O
+ATOM 2180 CB GLU A 308 4.219 -27.157 39.070 1.00 72.78 C
+ATOM 2181 CG GLU A 308 2.910 -27.738 39.584 1.00 75.54 C
+ATOM 2182 CD GLU A 308 1.722 -27.367 38.711 1.00 76.95 C
+ATOM 2183 OE1 GLU A 308 1.496 -26.157 38.500 1.00 77.33 O
+ATOM 2184 OE2 GLU A 308 1.014 -28.284 38.240 1.00 78.64 O
+ATOM 2185 N ILE A 309 5.496 -26.499 35.828 1.00 63.54 N
+ATOM 2186 CA ILE A 309 6.350 -25.537 35.141 1.00 59.93 C
+ATOM 2187 C ILE A 309 5.730 -24.164 35.394 1.00 56.20 C
+ATOM 2188 O ILE A 309 4.545 -23.962 35.145 1.00 53.54 O
+ATOM 2189 CB ILE A 309 6.411 -25.813 33.618 1.00 60.55 C
+ATOM 2190 CG1 ILE A 309 7.173 -24.690 32.909 1.00 59.96 C
+ATOM 2191 CG2 ILE A 309 5.015 -25.938 33.056 1.00 61.20 C
+ATOM 2192 CD1 ILE A 309 7.455 -24.967 31.446 0.00 60.20 C
+ATOM 2193 N PRO A 310 6.516 -23.210 35.921 1.00 54.92 N
+ATOM 2194 CA PRO A 310 5.964 -21.875 36.185 1.00 54.60 C
+ATOM 2195 C PRO A 310 5.220 -21.320 34.970 1.00 53.25 C
+ATOM 2196 O PRO A 310 5.717 -21.374 33.842 1.00 51.37 O
+ATOM 2197 CB PRO A 310 7.198 -21.054 36.577 1.00 55.67 C
+ATOM 2198 CG PRO A 310 8.340 -21.792 35.925 1.00 55.96 C
+ATOM 2199 CD PRO A 310 7.970 -23.233 36.149 1.00 54.75 C
+ATOM 2200 N ILE A 311 4.022 -20.799 35.214 1.00 51.85 N
+ATOM 2201 CA ILE A 311 3.175 -20.276 34.149 1.00 50.55 C
+ATOM 2202 C ILE A 311 3.811 -19.137 33.349 1.00 49.22 C
+ATOM 2203 O ILE A 311 3.408 -18.871 32.220 1.00 48.73 O
+ATOM 2204 CB ILE A 311 1.792 -19.828 34.718 1.00 50.31 C
+ATOM 2205 CG1 ILE A 311 0.765 -19.750 33.587 1.00 49.66 C
+ATOM 2206 CG2 ILE A 311 1.923 -18.489 35.437 1.00 50.10 C
+ATOM 2207 CD1 ILE A 311 -0.634 -19.409 34.044 0.00 49.78 C
+ATOM 2208 N SER A 312 4.810 -18.476 33.920 1.00 48.48 N
+ATOM 2209 CA SER A 312 5.470 -17.383 33.218 1.00 49.38 C
+ATOM 2210 C SER A 312 6.224 -17.909 32.002 1.00 49.44 C
+ATOM 2211 O SER A 312 6.311 -17.238 30.970 1.00 48.61 O
+ATOM 2212 CB SER A 312 6.433 -16.651 34.151 1.00 50.88 C
+ATOM 2213 OG SER A 312 7.388 -17.544 34.703 1.00 52.99 O
+ATOM 2214 N ILE A 313 6.775 -19.111 32.122 1.00 48.51 N
+ATOM 2215 CA ILE A 313 7.492 -19.710 31.007 1.00 47.70 C
+ATOM 2216 C ILE A 313 6.500 -19.983 29.877 1.00 47.66 C
+ATOM 2217 O ILE A 313 6.800 -19.744 28.708 1.00 48.78 O
+ATOM 2218 CB ILE A 313 8.164 -21.043 31.409 1.00 48.13 C
+ATOM 2219 CG1 ILE A 313 9.206 -20.802 32.506 1.00 48.53 C
+ATOM 2220 CG2 ILE A 313 8.814 -21.680 30.189 1.00 50.20 C
+ATOM 2221 CD1 ILE A 313 9.929 -22.055 32.956 0.00 48.38 C
+ATOM 2222 N LEU A 314 5.315 -20.475 30.233 1.00 46.62 N
+ATOM 2223 CA LEU A 314 4.286 -20.790 29.244 1.00 46.67 C
+ATOM 2224 C LEU A 314 3.625 -19.588 28.568 1.00 45.60 C
+ATOM 2225 O LEU A 314 3.303 -19.650 27.381 1.00 44.95 O
+ATOM 2226 CB LEU A 314 3.199 -21.677 29.863 1.00 48.65 C
+ATOM 2227 CG LEU A 314 3.479 -23.182 29.980 1.00 51.09 C
+ATOM 2228 CD1 LEU A 314 3.904 -23.739 28.617 1.00 49.87 C
+ATOM 2229 CD2 LEU A 314 4.560 -23.425 31.007 1.00 51.32 C
+ATOM 2230 N THR A 315 3.395 -18.507 29.307 1.00 43.82 N
+ATOM 2231 CA THR A 315 2.789 -17.334 28.686 1.00 45.29 C
+ATOM 2232 C THR A 315 3.743 -16.763 27.632 1.00 45.09 C
+ATOM 2233 O THR A 315 3.305 -16.242 26.610 1.00 45.59 O
+ATOM 2234 CB THR A 315 2.460 -16.228 29.713 1.00 44.63 C
+ATOM 2235 OG1 THR A 315 3.632 -15.901 30.466 1.00 43.89 O
+ATOM 2236 CG2 THR A 315 1.348 -16.685 30.649 1.00 44.91 C
+ATOM 2237 N ALA A 316 5.045 -16.888 27.877 1.00 44.25 N
+ATOM 2238 CA ALA A 316 6.054 -16.393 26.947 1.00 45.29 C
+ATOM 2239 C ALA A 316 6.196 -17.290 25.720 1.00 46.59 C
+ATOM 2240 O ALA A 316 6.313 -16.802 24.598 1.00 47.67 O
+ATOM 2241 CB ALA A 316 7.398 -16.263 27.656 1.00 42.81 C
+ATOM 2242 N LEU A 317 6.184 -18.601 25.931 1.00 48.19 N
+ATOM 2243 CA LEU A 317 6.322 -19.545 24.825 1.00 48.33 C
+ATOM 2244 C LEU A 317 5.079 -19.567 23.952 1.00 48.43 C
+ATOM 2245 O LEU A 317 5.154 -19.872 22.765 1.00 48.14 O
+ATOM 2246 CB LEU A 317 6.595 -20.956 25.350 1.00 48.74 C
+ATOM 2247 CG LEU A 317 7.941 -21.203 26.029 1.00 51.25 C
+ATOM 2248 CD1 LEU A 317 7.993 -22.638 26.537 1.00 53.24 C
+ATOM 2249 CD2 LEU A 317 9.073 -20.954 25.043 1.00 51.87 C
+ATOM 2250 N ILE A 318 3.931 -19.258 24.545 1.00 48.83 N
+ATOM 2251 CA ILE A 318 2.678 -19.241 23.799 1.00 48.47 C
+ATOM 2252 C ILE A 318 2.452 -17.830 23.272 1.00 49.22 C
+ATOM 2253 O ILE A 318 2.165 -17.626 22.088 1.00 48.46 O
+ATOM 2254 CB ILE A 318 1.466 -19.623 24.692 1.00 48.25 C
+ATOM 2255 CG1 ILE A 318 1.630 -21.045 25.244 1.00 47.46 C
+ATOM 2256 CG2 ILE A 318 0.182 -19.525 23.882 1.00 47.04 C
+ATOM 2257 CD1 ILE A 318 0.516 -21.477 26.176 0.00 47.89 C
+ATOM 2258 N GLY A 319 2.599 -16.863 24.171 1.00 49.13 N
+ATOM 2259 CA GLY A 319 2.399 -15.471 23.819 1.00 51.20 C
+ATOM 2260 C GLY A 319 3.228 -14.953 22.665 1.00 52.33 C
+ATOM 2261 O GLY A 319 2.680 -14.538 21.649 1.00 52.55 O
+ATOM 2262 N ALA A 320 4.548 -14.971 22.817 1.00 55.13 N
+ATOM 2263 CA ALA A 320 5.445 -14.475 21.779 1.00 56.80 C
+ATOM 2264 C ALA A 320 5.036 -14.913 20.372 1.00 57.76 C
+ATOM 2265 O ALA A 320 4.719 -14.078 19.523 1.00 58.09 O
+ATOM 2266 CB ALA A 320 6.875 -14.908 22.072 1.00 56.75 C
+ATOM 2267 N PRO A 321 5.025 -16.228 20.104 1.00 59.23 N
+ATOM 2268 CA PRO A 321 4.637 -16.669 18.761 1.00 59.39 C
+ATOM 2269 C PRO A 321 3.233 -16.216 18.369 1.00 59.27 C
+ATOM 2270 O PRO A 321 2.984 -15.866 17.213 1.00 60.08 O
+ATOM 2271 CB PRO A 321 4.772 -18.188 18.845 1.00 59.23 C
+ATOM 2272 CG PRO A 321 4.479 -18.469 20.269 1.00 60.48 C
+ATOM 2273 CD PRO A 321 5.235 -17.382 20.993 1.00 59.07 C
+ATOM 2274 N LEU A 322 2.320 -16.212 19.333 1.00 58.23 N
+ATOM 2275 CA LEU A 322 0.955 -15.788 19.061 1.00 58.21 C
+ATOM 2276 C LEU A 322 0.964 -14.311 18.678 1.00 59.45 C
+ATOM 2277 O LEU A 322 0.197 -13.870 17.815 1.00 58.93 O
+ATOM 2278 CB LEU A 322 0.077 -16.002 20.293 1.00 57.36 C
+ATOM 2279 CG LEU A 322 -1.409 -15.689 20.109 1.00 58.11 C
+ATOM 2280 CD1 LEU A 322 -1.993 -16.581 19.026 1.00 58.02 C
+ATOM 2281 CD2 LEU A 322 -2.142 -15.895 21.423 1.00 58.17 C
+ATOM 2282 N PHE A 323 1.842 -13.554 19.330 1.00 60.03 N
+ATOM 2283 CA PHE A 323 1.987 -12.128 19.073 1.00 60.34 C
+ATOM 2284 C PHE A 323 2.410 -11.957 17.619 1.00 61.51 C
+ATOM 2285 O PHE A 323 1.871 -11.120 16.895 1.00 60.06 O
+ATOM 2286 CB PHE A 323 3.053 -11.540 20.000 1.00 59.72 C
+ATOM 2287 CG PHE A 323 3.244 -10.056 19.853 1.00 58.44 C
+ATOM 2288 CD1 PHE A 323 2.252 -9.169 20.252 1.00 59.30 C
+ATOM 2289 CD2 PHE A 323 4.429 -9.544 19.331 1.00 58.62 C
+ATOM 2290 CE1 PHE A 323 2.438 -7.790 20.136 1.00 58.46 C
+ATOM 2291 CE2 PHE A 323 4.625 -8.169 19.210 1.00 57.55 C
+ATOM 2292 CZ PHE A 323 3.629 -7.292 19.614 1.00 58.74 C
+ATOM 2293 N GLY A 324 3.378 -12.765 17.198 1.00 63.27 N
+ATOM 2294 CA GLY A 324 3.853 -12.697 15.831 1.00 65.22 C
+ATOM 2295 C GLY A 324 2.718 -12.954 14.863 1.00 66.85 C
+ATOM 2296 O GLY A 324 2.516 -12.200 13.911 1.00 66.60 O
+ATOM 2297 N VAL A 325 1.970 -14.024 15.114 1.00 67.88 N
+ATOM 2298 CA VAL A 325 0.845 -14.393 14.267 1.00 68.53 C
+ATOM 2299 C VAL A 325 -0.174 -13.269 14.173 1.00 69.27 C
+ATOM 2300 O VAL A 325 -0.712 -13.000 13.100 1.00 69.19 O
+ATOM 2301 CB VAL A 325 0.147 -15.660 14.797 1.00 68.48 C
+ATOM 2302 CG1 VAL A 325 -1.146 -15.905 14.037 1.00 69.10 C
+ATOM 2303 CG2 VAL A 325 1.076 -16.855 14.651 1.00 68.06 C
+ATOM 2304 N LEU A 326 -0.440 -12.613 15.296 1.00 70.96 N
+ATOM 2305 CA LEU A 326 -1.400 -11.516 15.314 1.00 73.29 C
+ATOM 2306 C LEU A 326 -0.882 -10.322 14.517 1.00 75.05 C
+ATOM 2307 O LEU A 326 -1.654 -9.631 13.850 1.00 75.21 O
+ATOM 2308 CB LEU A 326 -1.706 -11.104 16.757 1.00 73.01 C
+ATOM 2309 CG LEU A 326 -2.445 -12.166 17.583 1.00 74.29 C
+ATOM 2310 CD1 LEU A 326 -2.648 -11.679 19.010 1.00 73.18 C
+ATOM 2311 CD2 LEU A 326 -3.786 -12.474 16.927 1.00 73.09 C
+ATOM 2312 N VAL A 327 0.426 -10.089 14.585 1.00 77.14 N
+ATOM 2313 CA VAL A 327 1.052 -8.988 13.860 1.00 79.41 C
+ATOM 2314 C VAL A 327 1.144 -9.339 12.378 1.00 81.79 C
+ATOM 2315 O VAL A 327 0.903 -8.497 11.512 1.00 81.80 O
+ATOM 2316 CB VAL A 327 2.472 -8.700 14.396 1.00 78.98 C
+ATOM 2317 CG1 VAL A 327 3.202 -7.751 13.460 1.00 78.94 C
+ATOM 2318 CG2 VAL A 327 2.388 -8.093 15.791 1.00 78.40 C
+ATOM 2319 N TYR A 328 1.496 -10.590 12.100 1.00 84.49 N
+ATOM 2320 CA TYR A 328 1.613 -11.078 10.732 1.00 87.31 C
+ATOM 2321 C TYR A 328 0.368 -10.714 9.926 1.00 88.84 C
+ATOM 2322 O TYR A 328 0.470 -10.269 8.782 1.00 89.40 O
+ATOM 2323 CB TYR A 328 1.810 -12.599 10.738 1.00 88.57 C
+ATOM 2324 CG TYR A 328 1.738 -13.246 9.371 1.00 90.19 C
+ATOM 2325 CD1 TYR A 328 2.619 -12.879 8.354 1.00 90.39 C
+ATOM 2326 CD2 TYR A 328 0.780 -14.223 9.092 1.00 90.60 C
+ATOM 2327 CE1 TYR A 328 2.548 -13.466 7.092 1.00 90.75 C
+ATOM 2328 CE2 TYR A 328 0.699 -14.817 7.835 1.00 90.96 C
+ATOM 2329 CZ TYR A 328 1.585 -14.434 6.840 1.00 91.59 C
+ATOM 2330 OH TYR A 328 1.502 -15.010 5.592 1.00 92.09 O
+ATOM 2331 N LYS A 329 -0.803 -10.900 10.531 1.00 90.44 N
+ATOM 2332 CA LYS A 329 -2.066 -10.586 9.870 1.00 91.69 C
+ATOM 2333 C LYS A 329 -2.440 -9.115 10.043 1.00 93.20 C
+ATOM 2334 O LYS A 329 -3.361 -8.778 10.788 1.00 92.94 O
+ATOM 2335 CB LYS A 329 -3.195 -11.473 10.415 1.00 91.90 C
+ATOM 2336 CG LYS A 329 -3.425 -11.364 11.921 1.00 92.94 C
+ATOM 2337 CD LYS A 329 -4.768 -11.966 12.345 1.00 92.93 C
+ATOM 2338 CE LYS A 329 -4.841 -13.467 12.088 1.00 92.96 C
+ATOM 2339 NZ LYS A 329 -6.151 -14.040 12.516 1.00 91.93 N
+ATOM 2340 N LEU A 330 -1.718 -8.239 9.351 1.00 94.33 N
+ATOM 2341 CA LEU A 330 -1.985 -6.807 9.423 1.00 94.40 C
+ATOM 2342 C LEU A 330 -3.237 -6.469 8.622 1.00 93.71 C
+ATOM 2343 O LEU A 330 -3.827 -7.399 8.033 0.00 93.76 O
+ATOM 2344 CB LEU A 330 -0.795 -6.012 8.874 1.00 95.29 C
+ATOM 2345 CG LEU A 330 0.515 -6.071 9.666 1.00 96.50 C
+ATOM 2346 CD1 LEU A 330 1.614 -5.347 8.901 1.00 96.16 C
+ATOM 2347 CD2 LEU A 330 0.312 -5.444 11.039 1.00 96.29 C
+TER 2348 LEU A 330
+ATOM 2349 N ASN C 2 -25.162 40.320 21.248 1.00 60.07 N
+ATOM 2350 CA ASN C 2 -24.385 40.442 22.519 1.00 59.62 C
+ATOM 2351 C ASN C 2 -22.991 39.835 22.327 1.00 57.17 C
+ATOM 2352 O ASN C 2 -22.751 39.108 21.365 1.00 55.10 O
+ATOM 2353 CB ASN C 2 -25.123 39.717 23.656 1.00 61.61 C
+ATOM 2354 CG ASN C 2 -24.748 40.245 25.042 1.00 66.11 C
+ATOM 2355 OD1 ASN C 2 -23.574 40.241 25.435 1.00 67.16 O
+ATOM 2356 ND2 ASN C 2 -25.751 40.699 25.791 1.00 65.28 N
+ATOM 2357 N LYS C 3 -22.082 40.145 23.248 1.00 55.09 N
+ATOM 2358 CA LYS C 3 -20.713 39.642 23.198 1.00 52.93 C
+ATOM 2359 C LYS C 3 -20.614 38.118 23.196 1.00 49.17 C
+ATOM 2360 O LYS C 3 -21.454 37.421 23.761 1.00 48.05 O
+ATOM 2361 CB LYS C 3 -19.899 40.197 24.372 1.00 56.54 C
+ATOM 2362 CG LYS C 3 -19.315 41.586 24.139 1.00 59.85 C
+ATOM 2363 CD LYS C 3 -18.503 42.059 25.343 1.00 62.71 C
+ATOM 2364 CE LYS C 3 -17.667 43.297 25.015 1.00 65.02 C
+ATOM 2365 NZ LYS C 3 -18.488 44.450 24.530 1.00 66.98 N
+ATOM 2366 N ALA C 4 -19.578 37.614 22.538 1.00 46.35 N
+ATOM 2367 CA ALA C 4 -19.335 36.182 22.456 1.00 44.79 C
+ATOM 2368 C ALA C 4 -17.964 35.921 23.055 1.00 42.55 C
+ATOM 2369 O ALA C 4 -17.752 34.942 23.767 1.00 40.84 O
+ATOM 2370 CB ALA C 4 -19.367 35.725 21.003 1.00 44.78 C
+ATOM 2371 N LEU C 5 -17.041 36.830 22.774 1.00 41.09 N
+ATOM 2372 CA LEU C 5 -15.678 36.711 23.256 1.00 39.89 C
+ATOM 2373 C LEU C 5 -15.018 38.078 23.374 1.00 39.36 C
+ATOM 2374 O LEU C 5 -15.297 38.993 22.592 1.00 37.08 O
+ATOM 2375 CB LEU C 5 -14.867 35.842 22.290 1.00 42.57 C
+ATOM 2376 CG LEU C 5 -13.349 35.777 22.475 1.00 43.21 C
+ATOM 2377 CD1 LEU C 5 -13.010 35.003 23.751 1.00 43.98 C
+ATOM 2378 CD2 LEU C 5 -12.732 35.096 21.263 1.00 46.34 C
+ATOM 2379 N SER C 6 -14.126 38.200 24.349 1.00 38.09 N
+ATOM 2380 CA SER C 6 -13.402 39.438 24.560 1.00 40.38 C
+ATOM 2381 C SER C 6 -11.951 39.158 24.928 1.00 39.08 C
+ATOM 2382 O SER C 6 -11.660 38.321 25.781 1.00 39.42 O
+ATOM 2383 CB SER C 6 -14.066 40.270 25.659 1.00 42.06 C
+ATOM 2384 OG SER C 6 -13.293 41.427 25.925 1.00 44.68 O
+ATOM 2385 N VAL C 7 -11.046 39.872 24.273 1.00 39.74 N
+ATOM 2386 CA VAL C 7 -9.618 39.726 24.500 1.00 40.96 C
+ATOM 2387 C VAL C 7 -9.085 41.124 24.765 1.00 42.97 C
+ATOM 2388 O VAL C 7 -9.112 41.982 23.885 1.00 43.61 O
+ATOM 2389 CB VAL C 7 -8.934 39.106 23.259 1.00 40.82 C
+ATOM 2390 CG1 VAL C 7 -7.432 39.017 23.468 1.00 39.67 C
+ATOM 2391 CG2 VAL C 7 -9.517 37.714 22.998 1.00 40.41 C
+ATOM 2392 N GLU C 8 -8.599 41.351 25.982 1.00 45.71 N
+ATOM 2393 CA GLU C 8 -8.114 42.671 26.360 1.00 47.29 C
+ATOM 2394 C GLU C 8 -6.674 42.722 26.843 1.00 46.01 C
+ATOM 2395 O GLU C 8 -6.294 41.999 27.766 1.00 48.07 O
+ATOM 2396 CB GLU C 8 -9.025 43.240 27.452 1.00 52.22 C
+ATOM 2397 CG GLU C 8 -10.513 43.139 27.127 1.00 58.26 C
+ATOM 2398 CD GLU C 8 -11.403 43.577 28.277 1.00 62.81 C
+ATOM 2399 OE1 GLU C 8 -12.644 43.509 28.129 1.00 64.46 O
+ATOM 2400 OE2 GLU C 8 -10.865 43.988 29.328 1.00 66.39 O
+ATOM 2401 N ASN C 9 -5.876 43.573 26.206 1.00 43.91 N
+ATOM 2402 CA ASN C 9 -4.486 43.771 26.600 1.00 44.83 C
+ATOM 2403 C ASN C 9 -3.705 42.453 26.704 1.00 45.67 C
+ATOM 2404 O ASN C 9 -2.783 42.319 27.520 1.00 44.93 O
+ATOM 2405 CB ASN C 9 -4.470 44.502 27.952 1.00 45.56 C
+ATOM 2406 CG ASN C 9 -3.124 45.104 28.283 1.00 48.04 C
+ATOM 2407 OD1 ASN C 9 -2.690 45.085 29.440 1.00 51.48 O
+ATOM 2408 ND2 ASN C 9 -2.460 45.659 27.276 1.00 46.80 N
+ATOM 2409 N LEU C 10 -4.064 41.487 25.865 1.00 45.03 N
+ATOM 2410 CA LEU C 10 -3.409 40.191 25.882 1.00 42.75 C
+ATOM 2411 C LEU C 10 -1.960 40.233 25.424 1.00 41.96 C
+ATOM 2412 O LEU C 10 -1.632 40.843 24.412 1.00 40.01 O
+ATOM 2413 CB LEU C 10 -4.180 39.203 25.012 1.00 44.27 C
+ATOM 2414 CG LEU C 10 -3.825 37.735 25.243 1.00 45.90 C
+ATOM 2415 CD1 LEU C 10 -4.282 37.348 26.643 1.00 45.76 C
+ATOM 2416 CD2 LEU C 10 -4.508 36.849 24.194 1.00 45.37 C
+ATOM 2417 N GLY C 11 -1.101 39.573 26.195 1.00 42.39 N
+ATOM 2418 CA GLY C 11 0.314 39.485 25.885 1.00 42.67 C
+ATOM 2419 C GLY C 11 0.735 38.038 26.114 1.00 45.87 C
+ATOM 2420 O GLY C 11 0.362 37.427 27.118 1.00 43.75 O
+ATOM 2421 N PHE C 12 1.507 37.474 25.195 1.00 49.23 N
+ATOM 2422 CA PHE C 12 1.925 36.079 25.341 1.00 51.80 C
+ATOM 2423 C PHE C 12 3.176 35.746 24.541 1.00 52.84 C
+ATOM 2424 O PHE C 12 3.486 36.400 23.547 1.00 51.24 O
+ATOM 2425 CB PHE C 12 0.779 35.154 24.921 1.00 51.73 C
+ATOM 2426 CG PHE C 12 0.316 35.366 23.508 1.00 50.39 C
+ATOM 2427 CD1 PHE C 12 0.795 34.567 22.478 1.00 50.63 C
+ATOM 2428 CD2 PHE C 12 -0.606 36.364 23.208 1.00 51.45 C
+ATOM 2429 CE1 PHE C 12 0.359 34.756 21.166 1.00 50.89 C
+ATOM 2430 CE2 PHE C 12 -1.046 36.563 21.897 1.00 50.23 C
+ATOM 2431 CZ PHE C 12 -0.564 35.757 20.877 1.00 49.44 C
+ATOM 2432 N TYR C 13 3.885 34.714 24.982 1.00 55.84 N
+ATOM 2433 CA TYR C 13 5.112 34.301 24.320 1.00 58.88 C
+ATOM 2434 C TYR C 13 4.895 33.068 23.462 1.00 60.50 C
+ATOM 2435 O TYR C 13 4.092 32.196 23.793 1.00 60.33 O
+ATOM 2436 CB TYR C 13 6.194 34.009 25.364 1.00 60.49 C
+ATOM 2437 CG TYR C 13 7.595 33.881 24.805 1.00 63.43 C
+ATOM 2438 CD1 TYR C 13 8.239 32.643 24.744 1.00 63.99 C
+ATOM 2439 CD2 TYR C 13 8.291 35.006 24.364 1.00 65.36 C
+ATOM 2440 CE1 TYR C 13 9.549 32.532 24.261 1.00 65.36 C
+ATOM 2441 CE2 TYR C 13 9.595 34.908 23.879 1.00 66.75 C
+ATOM 2442 CZ TYR C 13 10.220 33.671 23.831 1.00 67.42 C
+ATOM 2443 OH TYR C 13 11.516 33.588 23.358 1.00 69.17 O
+ATOM 2444 N TYR C 14 5.612 33.015 22.348 1.00 62.94 N
+ATOM 2445 CA TYR C 14 5.548 31.881 21.442 1.00 66.20 C
+ATOM 2446 C TYR C 14 6.981 31.386 21.333 1.00 66.99 C
+ATOM 2447 O TYR C 14 7.804 31.997 20.648 1.00 65.82 O
+ATOM 2448 CB TYR C 14 5.022 32.312 20.069 1.00 67.81 C
+ATOM 2449 CG TYR C 14 4.979 31.193 19.050 1.00 69.99 C
+ATOM 2450 CD1 TYR C 14 4.282 30.013 19.310 1.00 70.89 C
+ATOM 2451 CD2 TYR C 14 5.642 31.310 17.828 1.00 70.66 C
+ATOM 2452 CE1 TYR C 14 4.248 28.974 18.379 1.00 72.62 C
+ATOM 2453 CE2 TYR C 14 5.615 30.281 16.889 1.00 72.16 C
+ATOM 2454 CZ TYR C 14 4.918 29.115 17.172 1.00 73.56 C
+ATOM 2455 OH TYR C 14 4.902 28.087 16.254 1.00 74.58 O
+ATOM 2456 N GLN C 15 7.272 30.293 22.035 1.00 69.18 N
+ATOM 2457 CA GLN C 15 8.611 29.704 22.055 1.00 72.49 C
+ATOM 2458 C GLN C 15 9.212 29.510 20.673 1.00 73.06 C
+ATOM 2459 O GLN C 15 10.245 30.096 20.348 1.00 73.51 O
+ATOM 2460 CB GLN C 15 8.585 28.350 22.763 1.00 74.02 C
+ATOM 2461 CG GLN C 15 8.125 28.399 24.201 1.00 77.54 C
+ATOM 2462 CD GLN C 15 7.987 27.015 24.801 1.00 80.08 C
+ATOM 2463 OE1 GLN C 15 8.954 26.251 24.861 1.00 81.14 O
+ATOM 2464 NE2 GLN C 15 6.778 26.680 25.246 1.00 81.13 N
+ATOM 2465 N ALA C 16 8.558 28.676 19.870 1.00 73.82 N
+ATOM 2466 CA ALA C 16 9.017 28.364 18.523 1.00 74.67 C
+ATOM 2467 C ALA C 16 9.769 29.498 17.833 1.00 75.49 C
+ATOM 2468 O ALA C 16 10.936 29.341 17.475 1.00 76.05 O
+ATOM 2469 CB ALA C 16 7.844 27.924 17.669 1.00 74.32 C
+ATOM 2470 N GLU C 17 9.115 30.641 17.651 1.00 76.30 N
+ATOM 2471 CA GLU C 17 9.758 31.767 16.977 1.00 77.04 C
+ATOM 2472 C GLU C 17 10.319 32.807 17.935 1.00 76.94 C
+ATOM 2473 O GLU C 17 10.739 33.886 17.521 1.00 75.49 O
+ATOM 2474 CB GLU C 17 8.776 32.422 16.005 1.00 78.24 C
+ATOM 2475 CG GLU C 17 8.173 31.441 15.010 1.00 79.98 C
+ATOM 2476 CD GLU C 17 9.227 30.673 14.228 1.00 80.83 C
+ATOM 2477 OE1 GLU C 17 8.859 29.706 13.524 1.00 82.38 O
+ATOM 2478 OE2 GLU C 17 10.420 31.037 14.313 1.00 79.92 O
+ATOM 2479 N ASN C 18 10.321 32.467 19.219 1.00 78.19 N
+ATOM 2480 CA ASN C 18 10.838 33.341 20.264 1.00 78.75 C
+ATOM 2481 C ASN C 18 10.415 34.800 20.149 1.00 78.55 C
+ATOM 2482 O ASN C 18 11.262 35.695 20.159 1.00 79.17 O
+ATOM 2483 CB ASN C 18 12.368 33.268 20.301 1.00 80.40 C
+ATOM 2484 CG ASN C 18 12.881 31.891 20.689 1.00 82.44 C
+ATOM 2485 OD1 ASN C 18 12.704 30.915 19.954 1.00 82.84 O
+ATOM 2486 ND2 ASN C 18 13.519 31.806 21.853 1.00 82.76 N
+ATOM 2487 N PHE C 19 9.115 35.048 20.024 1.00 76.95 N
+ATOM 2488 CA PHE C 19 8.644 36.423 19.954 1.00 75.52 C
+ATOM 2489 C PHE C 19 7.469 36.682 20.901 1.00 74.38 C
+ATOM 2490 O PHE C 19 6.613 35.820 21.112 1.00 73.92 O
+ATOM 2491 CB PHE C 19 8.339 36.835 18.498 0.00 75.89 C
+ATOM 2492 CG PHE C 19 7.310 35.988 17.790 0.00 76.12 C
+ATOM 2493 CD1 PHE C 19 7.217 36.041 16.401 0.00 76.24 C
+ATOM 2494 CD2 PHE C 19 6.413 35.187 18.483 0.00 76.24 C
+ATOM 2495 CE1 PHE C 19 6.251 35.312 15.717 0.00 76.33 C
+ATOM 2496 CE2 PHE C 19 5.442 34.457 17.806 0.00 76.33 C
+ATOM 2497 CZ PHE C 19 5.360 34.519 16.421 0.00 76.35 C
+ATOM 2498 N LEU C 20 7.459 37.875 21.490 1.00 72.12 N
+ATOM 2499 CA LEU C 20 6.443 38.263 22.462 1.00 68.76 C
+ATOM 2500 C LEU C 20 5.391 39.207 21.884 1.00 67.43 C
+ATOM 2501 O LEU C 20 5.715 40.305 21.436 1.00 67.20 O
+ATOM 2502 CB LEU C 20 7.142 38.931 23.654 1.00 69.19 C
+ATOM 2503 CG LEU C 20 6.528 39.023 25.056 1.00 69.77 C
+ATOM 2504 CD1 LEU C 20 5.220 39.786 25.025 1.00 70.03 C
+ATOM 2505 CD2 LEU C 20 6.322 37.625 25.600 1.00 71.48 C
+ATOM 2506 N PHE C 21 4.134 38.772 21.894 1.00 66.16 N
+ATOM 2507 CA PHE C 21 3.024 39.590 21.404 1.00 65.40 C
+ATOM 2508 C PHE C 21 2.528 40.451 22.563 1.00 64.68 C
+ATOM 2509 O PHE C 21 2.402 39.963 23.687 1.00 63.10 O
+ATOM 2510 CB PHE C 21 1.873 38.705 20.921 1.00 65.96 C
+ATOM 2511 CG PHE C 21 2.121 38.048 19.599 1.00 67.44 C
+ATOM 2512 CD1 PHE C 21 2.141 38.800 18.429 1.00 67.18 C
+ATOM 2513 CD2 PHE C 21 2.327 36.674 19.520 1.00 67.50 C
+ATOM 2514 CE1 PHE C 21 2.363 38.192 17.196 1.00 68.45 C
+ATOM 2515 CE2 PHE C 21 2.550 36.055 18.293 1.00 69.40 C
+ATOM 2516 CZ PHE C 21 2.568 36.816 17.126 1.00 69.04 C
+ATOM 2517 N GLN C 22 2.234 41.720 22.296 1.00 63.88 N
+ATOM 2518 CA GLN C 22 1.764 42.604 23.354 1.00 64.19 C
+ATOM 2519 C GLN C 22 0.505 43.401 23.042 1.00 62.78 C
+ATOM 2520 O GLN C 22 0.215 43.711 21.890 1.00 63.07 O
+ATOM 2521 CB GLN C 22 2.874 43.577 23.754 1.00 65.22 C
+ATOM 2522 CG GLN C 22 4.054 42.919 24.434 1.00 68.70 C
+ATOM 2523 CD GLN C 22 5.050 43.928 24.970 1.00 69.64 C
+ATOM 2524 OE1 GLN C 22 4.683 44.854 25.694 1.00 71.32 O
+ATOM 2525 NE2 GLN C 22 6.319 43.751 24.622 1.00 70.66 N
+ATOM 2526 N GLN C 23 -0.231 43.724 24.099 1.00 61.99 N
+ATOM 2527 CA GLN C 23 -1.460 44.515 24.025 1.00 61.67 C
+ATOM 2528 C GLN C 23 -2.425 44.150 22.899 1.00 59.09 C
+ATOM 2529 O GLN C 23 -2.904 45.016 22.160 1.00 57.26 O
+ATOM 2530 CB GLN C 23 -1.099 46.003 23.945 1.00 62.93 C
+ATOM 2531 CG GLN C 23 -0.323 46.492 25.156 1.00 66.28 C
+ATOM 2532 CD GLN C 23 0.132 47.927 25.016 1.00 68.60 C
+ATOM 2533 OE1 GLN C 23 -0.678 48.832 24.810 1.00 69.69 O
+ATOM 2534 NE2 GLN C 23 1.436 48.144 25.130 1.00 70.10 N
+ATOM 2535 N LEU C 24 -2.722 42.862 22.790 1.00 56.26 N
+ATOM 2536 CA LEU C 24 -3.632 42.375 21.772 1.00 52.72 C
+ATOM 2537 C LEU C 24 -5.053 42.618 22.273 1.00 50.75 C
+ATOM 2538 O LEU C 24 -5.400 42.243 23.396 1.00 49.55 O
+ATOM 2539 CB LEU C 24 -3.402 40.879 21.549 1.00 54.48 C
+ATOM 2540 CG LEU C 24 -3.864 40.206 20.252 1.00 56.46 C
+ATOM 2541 CD1 LEU C 24 -3.875 38.692 20.461 1.00 55.42 C
+ATOM 2542 CD2 LEU C 24 -5.245 40.688 19.858 1.00 56.17 C
+ATOM 2543 N ASN C 25 -5.872 43.253 21.443 1.00 48.32 N
+ATOM 2544 CA ASN C 25 -7.255 43.525 21.802 1.00 47.50 C
+ATOM 2545 C ASN C 25 -8.198 43.184 20.655 1.00 48.21 C
+ATOM 2546 O ASN C 25 -7.850 43.324 19.479 1.00 49.91 O
+ATOM 2547 CB ASN C 25 -7.472 45.012 22.142 1.00 47.00 C
+ATOM 2548 CG ASN C 25 -6.725 45.456 23.381 1.00 45.90 C
+ATOM 2549 OD1 ASN C 25 -5.547 45.798 23.315 1.00 45.06 O
+ATOM 2550 ND2 ASN C 25 -7.409 45.448 24.522 1.00 42.45 N
+ATOM 2551 N PHE C 26 -9.393 42.734 21.019 1.00 45.87 N
+ATOM 2552 CA PHE C 26 -10.453 42.432 20.072 1.00 45.00 C
+ATOM 2553 C PHE C 26 -11.593 41.730 20.771 1.00 45.12 C
+ATOM 2554 O PHE C 26 -11.395 41.047 21.773 1.00 46.28 O
+ATOM 2555 CB PHE C 26 -9.965 41.608 18.861 1.00 42.29 C
+ATOM 2556 CG PHE C 26 -9.586 40.186 19.170 1.00 42.82 C
+ATOM 2557 CD1 PHE C 26 -8.267 39.846 19.435 1.00 40.44 C
+ATOM 2558 CD2 PHE C 26 -10.541 39.177 19.148 1.00 43.13 C
+ATOM 2559 CE1 PHE C 26 -7.901 38.525 19.670 1.00 43.02 C
+ATOM 2560 CE2 PHE C 26 -10.184 37.850 19.382 1.00 43.63 C
+ATOM 2561 CZ PHE C 26 -8.861 37.525 19.643 1.00 42.10 C
+ATOM 2562 N ASP C 27 -12.796 41.946 20.255 1.00 45.21 N
+ATOM 2563 CA ASP C 27 -13.995 41.337 20.797 1.00 46.05 C
+ATOM 2564 C ASP C 27 -14.826 40.794 19.647 1.00 43.85 C
+ATOM 2565 O ASP C 27 -14.743 41.283 18.523 1.00 40.95 O
+ATOM 2566 CB ASP C 27 -14.824 42.357 21.591 1.00 52.00 C
+ATOM 2567 CG ASP C 27 -14.419 43.794 21.311 1.00 58.70 C
+ATOM 2568 OD1 ASP C 27 -14.305 44.175 20.119 1.00 59.98 O
+ATOM 2569 OD2 ASP C 27 -14.218 44.546 22.296 1.00 61.72 O
+ATOM 2570 N LEU C 28 -15.622 39.775 19.939 1.00 41.79 N
+ATOM 2571 CA LEU C 28 -16.476 39.173 18.937 1.00 41.56 C
+ATOM 2572 C LEU C 28 -17.888 39.052 19.475 1.00 41.18 C
+ATOM 2573 O LEU C 28 -18.088 38.799 20.665 1.00 41.99 O
+ATOM 2574 CB LEU C 28 -15.971 37.778 18.562 1.00 40.80 C
+ATOM 2575 CG LEU C 28 -14.615 37.640 17.879 1.00 41.68 C
+ATOM 2576 CD1 LEU C 28 -14.373 36.166 17.569 1.00 40.42 C
+ATOM 2577 CD2 LEU C 28 -14.577 38.481 16.607 1.00 41.15 C
+ATOM 2578 N ASN C 29 -18.866 39.230 18.595 1.00 40.40 N
+ATOM 2579 CA ASN C 29 -20.263 39.110 18.981 1.00 41.31 C
+ATOM 2580 C ASN C 29 -20.797 37.828 18.379 1.00 41.59 C
+ATOM 2581 O ASN C 29 -20.142 37.207 17.535 1.00 42.56 O
+ATOM 2582 CB ASN C 29 -21.075 40.291 18.451 1.00 42.46 C
+ATOM 2583 CG ASN C 29 -20.624 41.609 19.029 1.00 42.56 C
+ATOM 2584 OD1 ASN C 29 -20.156 42.488 18.307 1.00 45.81 O
+ATOM 2585 ND2 ASN C 29 -20.751 41.753 20.340 1.00 43.63 N
+ATOM 2586 N LYS C 30 -21.987 37.433 18.811 1.00 40.08 N
+ATOM 2587 CA LYS C 30 -22.607 36.228 18.292 1.00 40.27 C
+ATOM 2588 C LYS C 30 -22.840 36.398 16.798 1.00 37.97 C
+ATOM 2589 O LYS C 30 -23.217 37.480 16.341 1.00 39.16 O
+ATOM 2590 CB LYS C 30 -23.938 35.974 19.000 1.00 41.79 C
+ATOM 2591 CG LYS C 30 -23.814 35.782 20.499 1.00 47.42 C
+ATOM 2592 CD LYS C 30 -25.190 35.589 21.137 1.00 52.41 C
+ATOM 2593 CE LYS C 30 -25.083 35.341 22.635 1.00 55.09 C
+ATOM 2594 NZ LYS C 30 -26.400 34.933 23.208 1.00 58.64 N
+ATOM 2595 N GLY C 31 -22.601 35.338 16.035 1.00 35.78 N
+ATOM 2596 CA GLY C 31 -22.802 35.416 14.599 1.00 33.98 C
+ATOM 2597 C GLY C 31 -21.591 35.881 13.802 1.00 31.71 C
+ATOM 2598 O GLY C 31 -21.597 35.800 12.583 1.00 36.69 O
+ATOM 2599 N ASP C 32 -20.558 36.374 14.473 1.00 30.14 N
+ATOM 2600 CA ASP C 32 -19.342 36.827 13.786 1.00 30.10 C
+ATOM 2601 C ASP C 32 -18.505 35.650 13.290 1.00 30.54 C
+ATOM 2602 O ASP C 32 -18.584 34.541 13.826 1.00 30.56 O
+ATOM 2603 CB ASP C 32 -18.451 37.643 14.730 1.00 30.05 C
+ATOM 2604 CG ASP C 32 -18.855 39.103 14.824 1.00 33.06 C
+ATOM 2605 OD1 ASP C 32 -18.273 39.803 15.685 1.00 30.55 O
+ATOM 2606 OD2 ASP C 32 -19.734 39.552 14.041 1.00 35.16 O
+ATOM 2607 N ILE C 33 -17.716 35.893 12.251 1.00 30.57 N
+ATOM 2608 CA ILE C 33 -16.814 34.881 11.729 1.00 29.03 C
+ATOM 2609 C ILE C 33 -15.486 35.609 11.670 1.00 28.50 C
+ATOM 2610 O ILE C 33 -15.313 36.545 10.884 1.00 28.57 O
+ATOM 2611 CB ILE C 33 -17.190 34.381 10.310 1.00 30.96 C
+ATOM 2612 CG1 ILE C 33 -18.508 33.601 10.347 1.00 31.28 C
+ATOM 2613 CG2 ILE C 33 -16.085 33.463 9.775 1.00 26.91 C
+ATOM 2614 CD1 ILE C 33 -18.981 33.122 8.989 0.00 31.11 C
+ATOM 2615 N LEU C 34 -14.567 35.203 12.538 1.00 27.87 N
+ATOM 2616 CA LEU C 34 -13.246 35.812 12.596 1.00 27.29 C
+ATOM 2617 C LEU C 34 -12.196 34.895 11.980 1.00 27.16 C
+ATOM 2618 O LEU C 34 -12.117 33.715 12.312 1.00 27.37 O
+ATOM 2619 CB LEU C 34 -12.855 36.107 14.046 1.00 24.12 C
+ATOM 2620 CG LEU C 34 -11.364 36.423 14.238 1.00 26.26 C
+ATOM 2621 CD1 LEU C 34 -11.052 37.788 13.629 1.00 21.10 C
+ATOM 2622 CD2 LEU C 34 -10.999 36.409 15.721 1.00 21.72 C
+ATOM 2623 N ALA C 35 -11.395 35.443 11.080 1.00 26.34 N
+ATOM 2624 CA ALA C 35 -10.337 34.676 10.462 1.00 26.24 C
+ATOM 2625 C ALA C 35 -9.026 35.148 11.059 1.00 27.16 C
+ATOM 2626 O ALA C 35 -8.776 36.353 11.148 1.00 29.03 O
+ATOM 2627 CB ALA C 35 -10.327 34.886 8.953 1.00 27.68 C
+ATOM 2628 N VAL C 36 -8.213 34.204 11.518 1.00 25.83 N
+ATOM 2629 CA VAL C 36 -6.904 34.544 12.058 1.00 26.83 C
+ATOM 2630 C VAL C 36 -5.957 34.181 10.926 1.00 27.13 C
+ATOM 2631 O VAL C 36 -5.649 33.018 10.732 1.00 28.22 O
+ATOM 2632 CB VAL C 36 -6.571 33.720 13.321 1.00 28.74 C
+ATOM 2633 CG1 VAL C 36 -5.180 34.093 13.850 1.00 21.74 C
+ATOM 2634 CG2 VAL C 36 -7.632 33.983 14.389 1.00 25.47 C
+ATOM 2635 N LEU C 37 -5.540 35.187 10.160 1.00 29.48 N
+ATOM 2636 CA LEU C 37 -4.655 35.003 9.016 1.00 31.13 C
+ATOM 2637 C LEU C 37 -3.179 35.178 9.356 1.00 33.49 C
+ATOM 2638 O LEU C 37 -2.750 36.243 9.808 1.00 33.28 O
+ATOM 2639 CB LEU C 37 -5.043 35.990 7.907 1.00 30.32 C
+ATOM 2640 CG LEU C 37 -4.366 35.908 6.534 1.00 32.23 C
+ATOM 2641 CD1 LEU C 37 -4.639 34.551 5.866 1.00 27.67 C
+ATOM 2642 CD2 LEU C 37 -4.917 37.041 5.666 1.00 34.28 C
+ATOM 2643 N GLY C 38 -2.410 34.119 9.128 1.00 35.43 N
+ATOM 2644 CA GLY C 38 -0.983 34.144 9.388 1.00 38.40 C
+ATOM 2645 C GLY C 38 -0.339 32.991 8.647 1.00 41.60 C
+ATOM 2646 O GLY C 38 -1.041 32.179 8.049 1.00 45.08 O
+ATOM 2647 N GLN C 39 0.985 32.906 8.668 1.00 45.53 N
+ATOM 2648 CA GLN C 39 1.676 31.815 7.985 1.00 50.09 C
+ATOM 2649 C GLN C 39 2.293 30.845 8.989 1.00 55.60 C
+ATOM 2650 O GLN C 39 2.560 31.207 10.138 1.00 56.17 O
+ATOM 2651 CB GLN C 39 2.774 32.358 7.076 1.00 46.79 C
+ATOM 2652 CG GLN C 39 2.294 33.411 6.108 1.00 47.28 C
+ATOM 2653 CD GLN C 39 3.224 33.586 4.927 1.00 46.06 C
+ATOM 2654 OE1 GLN C 39 3.131 32.861 3.928 1.00 42.11 O
+ATOM 2655 NE2 GLN C 39 4.137 34.543 5.035 1.00 42.05 N
+ATOM 2656 N ASN C 40 2.510 29.614 8.533 1.00 60.46 N
+ATOM 2657 CA ASN C 40 3.099 28.536 9.330 1.00 64.98 C
+ATOM 2658 C ASN C 40 3.787 29.005 10.614 1.00 66.44 C
+ATOM 2659 O ASN C 40 4.693 29.842 10.575 1.00 67.11 O
+ATOM 2660 CB ASN C 40 4.109 27.769 8.472 1.00 67.36 C
+ATOM 2661 CG ASN C 40 3.538 27.359 7.124 1.00 70.08 C
+ATOM 2662 OD1 ASN C 40 2.743 26.422 7.030 1.00 71.18 O
+ATOM 2663 ND2 ASN C 40 3.933 28.073 6.073 1.00 69.57 N
+ATOM 2664 N GLY C 41 3.354 28.455 11.746 1.00 67.30 N
+ATOM 2665 CA GLY C 41 3.948 28.815 13.023 1.00 68.16 C
+ATOM 2666 C GLY C 41 4.117 30.309 13.217 1.00 68.48 C
+ATOM 2667 O GLY C 41 5.237 30.825 13.193 1.00 69.74 O
+ATOM 2668 N CYS C 42 3.000 31.001 13.423 1.00 67.09 N
+ATOM 2669 CA CYS C 42 2.996 32.449 13.617 1.00 64.97 C
+ATOM 2670 C CYS C 42 2.449 32.810 14.995 1.00 64.12 C
+ATOM 2671 O CYS C 42 2.452 33.977 15.390 1.00 63.65 O
+ATOM 2672 CB CYS C 42 2.115 33.095 12.554 1.00 64.97 C
+ATOM 2673 SG CYS C 42 0.470 32.354 12.509 1.00 62.72 S
+ATOM 2674 N GLY C 43 1.967 31.801 15.713 1.00 62.98 N
+ATOM 2675 CA GLY C 43 1.408 32.035 17.028 1.00 60.97 C
+ATOM 2676 C GLY C 43 -0.053 31.630 17.107 1.00 59.83 C
+ATOM 2677 O GLY C 43 -0.676 31.769 18.158 1.00 60.91 O
+ATOM 2678 N LYS C 44 -0.608 31.141 16.000 1.00 58.50 N
+ATOM 2679 CA LYS C 44 -2.005 30.702 15.978 1.00 58.93 C
+ATOM 2680 C LYS C 44 -2.191 29.636 17.053 1.00 58.76 C
+ATOM 2681 O LYS C 44 -3.191 29.618 17.774 1.00 59.44 O
+ATOM 2682 CB LYS C 44 -2.357 30.097 14.619 1.00 58.22 C
+ATOM 2683 CG LYS C 44 -2.355 31.073 13.458 1.00 57.09 C
+ATOM 2684 CD LYS C 44 -2.481 30.306 12.162 1.00 57.01 C
+ATOM 2685 CE LYS C 44 -2.369 31.192 10.941 1.00 55.09 C
+ATOM 2686 NZ LYS C 44 -2.108 30.343 9.736 1.00 51.39 N
+ATOM 2687 N SER C 45 -1.208 28.750 17.139 1.00 57.99 N
+ATOM 2688 CA SER C 45 -1.202 27.665 18.105 1.00 57.43 C
+ATOM 2689 C SER C 45 -1.349 28.204 19.519 1.00 56.50 C
+ATOM 2690 O SER C 45 -2.192 27.742 20.291 1.00 55.04 O
+ATOM 2691 CB SER C 45 0.114 26.887 17.990 1.00 59.44 C
+ATOM 2692 OG SER C 45 0.245 25.935 19.031 1.00 61.80 O
+ATOM 2693 N THR C 46 -0.517 29.181 19.859 1.00 54.55 N
+ATOM 2694 CA THR C 46 -0.561 29.761 21.187 1.00 52.76 C
+ATOM 2695 C THR C 46 -1.880 30.497 21.386 1.00 50.44 C
+ATOM 2696 O THR C 46 -2.532 30.347 22.421 1.00 51.12 O
+ATOM 2697 CB THR C 46 0.612 30.738 21.402 1.00 54.00 C
+ATOM 2698 OG1 THR C 46 1.838 30.089 21.051 1.00 55.39 O
+ATOM 2699 CG2 THR C 46 0.689 31.169 22.864 1.00 53.40 C
+ATOM 2700 N LEU C 47 -2.276 31.276 20.386 1.00 47.83 N
+ATOM 2701 CA LEU C 47 -3.514 32.044 20.460 1.00 47.21 C
+ATOM 2702 C LEU C 47 -4.691 31.146 20.834 1.00 46.46 C
+ATOM 2703 O LEU C 47 -5.431 31.446 21.775 1.00 45.20 O
+ATOM 2704 CB LEU C 47 -3.795 32.733 19.122 1.00 46.94 C
+ATOM 2705 CG LEU C 47 -4.516 34.086 19.160 1.00 49.23 C
+ATOM 2706 CD1 LEU C 47 -4.890 34.497 17.738 1.00 45.84 C
+ATOM 2707 CD2 LEU C 47 -5.758 34.008 20.029 1.00 50.16 C
+ATOM 2708 N LEU C 48 -4.860 30.048 20.098 1.00 45.70 N
+ATOM 2709 CA LEU C 48 -5.950 29.112 20.366 1.00 46.75 C
+ATOM 2710 C LEU C 48 -5.806 28.507 21.755 1.00 46.39 C
+ATOM 2711 O LEU C 48 -6.790 28.367 22.481 1.00 46.01 O
+ATOM 2712 CB LEU C 48 -5.980 28.001 19.310 1.00 46.53 C
+ATOM 2713 CG LEU C 48 -6.261 28.473 17.880 1.00 46.31 C
+ATOM 2714 CD1 LEU C 48 -6.012 27.330 16.906 1.00 50.68 C
+ATOM 2715 CD2 LEU C 48 -7.687 28.975 17.767 1.00 45.07 C
+ATOM 2716 N ASP C 49 -4.581 28.150 22.125 1.00 48.72 N
+ATOM 2717 CA ASP C 49 -4.326 27.585 23.452 1.00 51.59 C
+ATOM 2718 C ASP C 49 -4.867 28.540 24.507 1.00 50.77 C
+ATOM 2719 O ASP C 49 -5.570 28.128 25.434 1.00 49.33 O
+ATOM 2720 CB ASP C 49 -2.823 27.395 23.696 1.00 55.63 C
+ATOM 2721 CG ASP C 49 -2.263 26.151 23.020 1.00 60.28 C
+ATOM 2722 OD1 ASP C 49 -1.032 25.938 23.116 1.00 62.15 O
+ATOM 2723 OD2 ASP C 49 -3.043 25.389 22.402 1.00 62.84 O
+ATOM 2724 N LEU C 50 -4.534 29.820 24.355 1.00 49.02 N
+ATOM 2725 CA LEU C 50 -4.979 30.837 25.298 1.00 48.36 C
+ATOM 2726 C LEU C 50 -6.495 30.957 25.323 1.00 47.22 C
+ATOM 2727 O LEU C 50 -7.095 31.011 26.394 1.00 47.76 O
+ATOM 2728 CB LEU C 50 -4.352 32.192 24.960 1.00 48.06 C
+ATOM 2729 CG LEU C 50 -2.839 32.296 25.169 1.00 48.95 C
+ATOM 2730 CD1 LEU C 50 -2.338 33.624 24.638 1.00 48.59 C
+ATOM 2731 CD2 LEU C 50 -2.514 32.152 26.652 1.00 49.16 C
+ATOM 2732 N LEU C 51 -7.121 30.981 24.152 1.00 46.20 N
+ATOM 2733 CA LEU C 51 -8.574 31.100 24.107 1.00 47.05 C
+ATOM 2734 C LEU C 51 -9.264 29.941 24.821 1.00 47.07 C
+ATOM 2735 O LEU C 51 -10.321 30.124 25.417 1.00 46.95 O
+ATOM 2736 CB LEU C 51 -9.064 31.207 22.658 1.00 45.78 C
+ATOM 2737 CG LEU C 51 -8.602 32.460 21.901 1.00 48.24 C
+ATOM 2738 CD1 LEU C 51 -9.172 32.451 20.488 1.00 47.68 C
+ATOM 2739 CD2 LEU C 51 -9.054 33.714 22.647 1.00 47.98 C
+ATOM 2740 N LEU C 52 -8.663 28.755 24.762 1.00 49.11 N
+ATOM 2741 CA LEU C 52 -9.217 27.573 25.419 1.00 51.76 C
+ATOM 2742 C LEU C 52 -8.729 27.488 26.863 1.00 54.08 C
+ATOM 2743 O LEU C 52 -9.140 26.608 27.625 1.00 55.24 O
+ATOM 2744 CB LEU C 52 -8.809 26.310 24.663 1.00 51.74 C
+ATOM 2745 CG LEU C 52 -9.471 26.106 23.299 1.00 52.32 C
+ATOM 2746 CD1 LEU C 52 -8.795 24.968 22.559 1.00 50.25 C
+ATOM 2747 CD2 LEU C 52 -10.960 25.826 23.498 1.00 52.21 C
+ATOM 2748 N GLY C 53 -7.846 28.409 27.228 1.00 54.96 N
+ATOM 2749 CA GLY C 53 -7.318 28.443 28.576 1.00 56.48 C
+ATOM 2750 C GLY C 53 -6.460 27.266 29.006 1.00 57.68 C
+ATOM 2751 O GLY C 53 -6.575 26.817 30.144 1.00 57.89 O
+ATOM 2752 N ILE C 54 -5.605 26.748 28.127 1.00 58.20 N
+ATOM 2753 CA ILE C 54 -4.763 25.634 28.539 1.00 59.50 C
+ATOM 2754 C ILE C 54 -3.775 26.224 29.540 1.00 60.62 C
+ATOM 2755 O ILE C 54 -3.392 25.575 30.515 1.00 62.28 O
+ATOM 2756 CB ILE C 54 -3.999 24.980 27.357 1.00 59.28 C
+ATOM 2757 CG1 ILE C 54 -2.878 25.897 26.872 1.00 59.65 C
+ATOM 2758 CG2 ILE C 54 -4.975 24.645 26.236 1.00 56.41 C
+ATOM 2759 CD1 ILE C 54 -1.868 25.200 25.989 0.00 59.55 C
+ATOM 2760 N HIS C 55 -3.368 27.464 29.292 1.00 60.58 N
+ATOM 2761 CA HIS C 55 -2.470 28.160 30.200 1.00 60.01 C
+ATOM 2762 C HIS C 55 -2.782 29.650 30.201 1.00 58.51 C
+ATOM 2763 O HIS C 55 -3.438 30.162 29.294 1.00 56.36 O
+ATOM 2764 CB HIS C 55 -0.993 27.924 29.843 1.00 61.87 C
+ATOM 2765 CG HIS C 55 -0.534 28.625 28.600 1.00 63.84 C
+ATOM 2766 ND1 HIS C 55 -0.523 28.018 27.362 1.00 63.92 N
+ATOM 2767 CD2 HIS C 55 -0.031 29.868 28.414 1.00 63.99 C
+ATOM 2768 CE1 HIS C 55 -0.030 28.856 26.467 1.00 63.27 C
+ATOM 2769 NE2 HIS C 55 0.276 29.986 27.080 1.00 64.77 N
+ATOM 2770 N ARG C 56 -2.320 30.333 31.240 1.00 57.39 N
+ATOM 2771 CA ARG C 56 -2.541 31.761 31.395 1.00 54.99 C
+ATOM 2772 C ARG C 56 -1.530 32.550 30.573 1.00 52.18 C
+ATOM 2773 O ARG C 56 -0.433 32.075 30.302 1.00 51.54 O
+ATOM 2774 CB ARG C 56 -2.428 32.132 32.879 1.00 57.50 C
+ATOM 2775 CG ARG C 56 -3.523 31.516 33.746 1.00 60.36 C
+ATOM 2776 CD ARG C 56 -3.137 31.422 35.223 1.00 64.84 C
+ATOM 2777 NE ARG C 56 -2.676 32.691 35.780 1.00 68.34 N
+ATOM 2778 CZ ARG C 56 -1.395 33.018 35.942 1.00 71.38 C
+ATOM 2779 NH1 ARG C 56 -1.072 34.200 36.455 1.00 71.66 N
+ATOM 2780 NH2 ARG C 56 -0.436 32.161 35.605 1.00 71.99 N
+ATOM 2781 N PRO C 57 -1.902 33.763 30.145 1.00 49.69 N
+ATOM 2782 CA PRO C 57 -1.016 34.618 29.351 1.00 48.33 C
+ATOM 2783 C PRO C 57 -0.115 35.461 30.254 1.00 47.90 C
+ATOM 2784 O PRO C 57 -0.309 35.495 31.463 1.00 47.91 O
+ATOM 2785 CB PRO C 57 -1.997 35.478 28.568 1.00 47.61 C
+ATOM 2786 CG PRO C 57 -3.086 35.697 29.570 1.00 46.81 C
+ATOM 2787 CD PRO C 57 -3.270 34.315 30.181 1.00 48.74 C
+ATOM 2788 N ILE C 58 0.871 36.131 29.670 1.00 48.40 N
+ATOM 2789 CA ILE C 58 1.757 36.986 30.449 1.00 51.88 C
+ATOM 2790 C ILE C 58 0.951 38.182 30.977 1.00 53.02 C
+ATOM 2791 O ILE C 58 0.969 38.472 32.174 1.00 52.96 O
+ATOM 2792 CB ILE C 58 2.939 37.502 29.594 1.00 53.52 C
+ATOM 2793 CG1 ILE C 58 3.838 36.330 29.196 1.00 54.13 C
+ATOM 2794 CG2 ILE C 58 3.734 38.547 30.372 1.00 54.86 C
+ATOM 2795 CD1 ILE C 58 5.071 36.731 28.425 0.00 54.02 C
+ATOM 2796 N GLN C 59 0.242 38.862 30.077 1.00 52.85 N
+ATOM 2797 CA GLN C 59 -0.584 40.012 30.443 1.00 53.48 C
+ATOM 2798 C GLN C 59 -1.963 39.892 29.795 1.00 52.46 C
+ATOM 2799 O GLN C 59 -2.179 39.059 28.913 1.00 49.97 O
+ATOM 2800 CB GLN C 59 0.047 41.318 29.950 1.00 55.88 C
+ATOM 2801 CG GLN C 59 1.568 41.350 29.933 1.00 59.93 C
+ATOM 2802 CD GLN C 59 2.105 42.552 29.166 1.00 62.48 C
+ATOM 2803 OE1 GLN C 59 1.984 43.698 29.612 1.00 65.92 O
+ATOM 2804 NE2 GLN C 59 2.689 42.297 27.999 1.00 61.89 N
+ATOM 2805 N GLY C 60 -2.891 40.736 30.235 1.00 51.31 N
+ATOM 2806 CA GLY C 60 -4.221 40.741 29.660 1.00 50.39 C
+ATOM 2807 C GLY C 60 -5.223 39.745 30.199 1.00 50.00 C
+ATOM 2808 O GLY C 60 -4.931 38.946 31.080 1.00 49.68 O
+ATOM 2809 N LYS C 61 -6.424 39.795 29.639 1.00 50.45 N
+ATOM 2810 CA LYS C 61 -7.508 38.921 30.055 1.00 50.10 C
+ATOM 2811 C LYS C 61 -8.302 38.411 28.849 1.00 48.35 C
+ATOM 2812 O LYS C 61 -8.396 39.078 27.814 1.00 46.31 O
+ATOM 2813 CB LYS C 61 -8.439 39.694 31.000 1.00 52.53 C
+ATOM 2814 CG LYS C 61 -9.676 38.940 31.447 1.00 57.70 C
+ATOM 2815 CD LYS C 61 -10.609 39.825 32.276 1.00 61.85 C
+ATOM 2816 CE LYS C 61 -11.157 40.997 31.462 1.00 65.05 C
+ATOM 2817 NZ LYS C 61 -12.126 41.826 32.242 1.00 66.53 N
+ATOM 2818 N ILE C 62 -8.864 37.219 28.996 1.00 46.25 N
+ATOM 2819 CA ILE C 62 -9.678 36.617 27.957 1.00 46.19 C
+ATOM 2820 C ILE C 62 -10.992 36.211 28.599 1.00 46.31 C
+ATOM 2821 O ILE C 62 -10.997 35.456 29.565 1.00 47.53 O
+ATOM 2822 CB ILE C 62 -9.031 35.332 27.361 1.00 44.08 C
+ATOM 2823 CG1 ILE C 62 -7.744 35.675 26.609 1.00 42.71 C
+ATOM 2824 CG2 ILE C 62 -10.024 34.646 26.427 1.00 42.24 C
+ATOM 2825 CD1 ILE C 62 -7.021 34.470 26.043 0.00 43.32 C
+ATOM 2826 N GLU C 63 -12.104 36.706 28.069 1.00 47.45 N
+ATOM 2827 CA GLU C 63 -13.409 36.346 28.608 1.00 48.44 C
+ATOM 2828 C GLU C 63 -14.276 35.749 27.500 1.00 47.37 C
+ATOM 2829 O GLU C 63 -14.484 36.382 26.463 1.00 46.03 O
+ATOM 2830 CB GLU C 63 -14.100 37.578 29.202 1.00 52.66 C
+ATOM 2831 CG GLU C 63 -15.406 37.257 29.925 1.00 60.11 C
+ATOM 2832 CD GLU C 63 -15.188 36.679 31.321 1.00 64.95 C
+ATOM 2833 OE1 GLU C 63 -14.189 35.951 31.521 1.00 67.41 O
+ATOM 2834 OE2 GLU C 63 -16.027 36.943 32.214 1.00 67.29 O
+ATOM 2835 N VAL C 64 -14.765 34.529 27.704 1.00 46.38 N
+ATOM 2836 CA VAL C 64 -15.613 33.892 26.702 1.00 46.97 C
+ATOM 2837 C VAL C 64 -17.018 33.772 27.285 1.00 47.40 C
+ATOM 2838 O VAL C 64 -17.214 33.231 28.370 1.00 48.26 O
+ATOM 2839 CB VAL C 64 -15.041 32.502 26.260 1.00 46.30 C
+ATOM 2840 CG1 VAL C 64 -13.595 32.376 26.704 1.00 44.82 C
+ATOM 2841 CG2 VAL C 64 -15.885 31.365 26.790 1.00 46.86 C
+ATOM 2842 N TYR C 65 -17.992 34.293 26.548 1.00 47.82 N
+ATOM 2843 CA TYR C 65 -19.381 34.328 26.987 1.00 47.11 C
+ATOM 2844 C TYR C 65 -20.284 33.226 26.462 1.00 46.70 C
+ATOM 2845 O TYR C 65 -21.461 33.173 26.808 1.00 45.78 O
+ATOM 2846 CB TYR C 65 -19.972 35.680 26.599 1.00 48.29 C
+ATOM 2847 CG TYR C 65 -19.148 36.848 27.084 1.00 51.75 C
+ATOM 2848 CD1 TYR C 65 -19.232 37.285 28.409 1.00 52.41 C
+ATOM 2849 CD2 TYR C 65 -18.275 37.515 26.224 1.00 50.77 C
+ATOM 2850 CE1 TYR C 65 -18.468 38.359 28.861 1.00 54.16 C
+ATOM 2851 CE2 TYR C 65 -17.507 38.589 26.669 1.00 52.47 C
+ATOM 2852 CZ TYR C 65 -17.610 39.007 27.987 1.00 53.72 C
+ATOM 2853 OH TYR C 65 -16.867 40.078 28.432 1.00 56.28 O
+ATOM 2854 N GLN C 66 -19.744 32.357 25.618 1.00 47.32 N
+ATOM 2855 CA GLN C 66 -20.530 31.264 25.050 1.00 47.30 C
+ATOM 2856 C GLN C 66 -19.807 29.943 25.290 1.00 45.54 C
+ATOM 2857 O GLN C 66 -18.593 29.928 25.492 1.00 45.22 O
+ATOM 2858 CB GLN C 66 -20.703 31.459 23.536 1.00 49.54 C
+ATOM 2859 CG GLN C 66 -21.502 32.687 23.101 1.00 53.85 C
+ATOM 2860 CD GLN C 66 -21.742 32.713 21.584 1.00 57.32 C
+ATOM 2861 OE1 GLN C 66 -20.822 32.953 20.795 1.00 57.26 O
+ATOM 2862 NE2 GLN C 66 -22.980 32.449 21.177 1.00 58.66 N
+ATOM 2863 N SER C 67 -20.544 28.837 25.279 1.00 43.65 N
+ATOM 2864 CA SER C 67 -19.910 27.539 25.459 1.00 43.64 C
+ATOM 2865 C SER C 67 -18.970 27.397 24.256 1.00 42.61 C
+ATOM 2866 O SER C 67 -19.348 27.686 23.119 1.00 41.01 O
+ATOM 2867 CB SER C 67 -20.955 26.427 25.470 1.00 42.44 C
+ATOM 2868 OG SER C 67 -21.751 26.476 24.303 1.00 49.20 O
+ATOM 2869 N ILE C 68 -17.746 26.958 24.514 1.00 41.29 N
+ATOM 2870 CA ILE C 68 -16.745 26.843 23.470 1.00 40.99 C
+ATOM 2871 C ILE C 68 -16.451 25.420 23.000 1.00 40.48 C
+ATOM 2872 O ILE C 68 -16.343 24.492 23.801 1.00 42.24 O
+ATOM 2873 CB ILE C 68 -15.433 27.499 23.945 1.00 41.66 C
+ATOM 2874 CG1 ILE C 68 -14.435 27.589 22.791 1.00 42.70 C
+ATOM 2875 CG2 ILE C 68 -14.849 26.692 25.100 1.00 43.21 C
+ATOM 2876 CD1 ILE C 68 -13.170 28.349 23.131 0.00 42.27 C
+ATOM 2877 N GLY C 69 -16.334 25.271 21.684 1.00 39.13 N
+ATOM 2878 CA GLY C 69 -16.025 23.995 21.066 1.00 33.88 C
+ATOM 2879 C GLY C 69 -14.732 24.182 20.283 1.00 33.35 C
+ATOM 2880 O GLY C 69 -14.375 25.308 19.936 1.00 31.68 O
+ATOM 2881 N PHE C 70 -14.022 23.095 20.002 1.00 30.39 N
+ATOM 2882 CA PHE C 70 -12.767 23.187 19.279 1.00 28.52 C
+ATOM 2883 C PHE C 70 -12.679 22.108 18.221 1.00 28.72 C
+ATOM 2884 O PHE C 70 -13.228 21.021 18.388 1.00 28.96 O
+ATOM 2885 CB PHE C 70 -11.589 23.063 20.258 1.00 30.27 C
+ATOM 2886 CG PHE C 70 -10.233 22.991 19.593 1.00 30.38 C
+ATOM 2887 CD1 PHE C 70 -9.542 21.784 19.519 1.00 30.10 C
+ATOM 2888 CD2 PHE C 70 -9.656 24.124 19.031 1.00 28.84 C
+ATOM 2889 CE1 PHE C 70 -8.291 21.705 18.888 1.00 30.07 C
+ATOM 2890 CE2 PHE C 70 -8.409 24.062 18.398 1.00 31.23 C
+ATOM 2891 CZ PHE C 70 -7.724 22.846 18.325 1.00 28.77 C
+ATOM 2892 N VAL C 71 -12.013 22.429 17.114 1.00 27.16 N
+ATOM 2893 CA VAL C 71 -11.822 21.477 16.033 1.00 25.28 C
+ATOM 2894 C VAL C 71 -10.361 21.508 15.604 1.00 27.36 C
+ATOM 2895 O VAL C 71 -9.885 22.498 15.053 1.00 27.93 O
+ATOM 2896 CB VAL C 71 -12.688 21.806 14.797 1.00 25.67 C
+ATOM 2897 CG1 VAL C 71 -12.659 20.620 13.827 1.00 20.69 C
+ATOM 2898 CG2 VAL C 71 -14.128 22.127 15.218 1.00 21.53 C
+ATOM 2899 N PRO C 72 -9.618 20.430 15.876 1.00 26.43 N
+ATOM 2900 CA PRO C 72 -8.210 20.414 15.475 1.00 25.89 C
+ATOM 2901 C PRO C 72 -8.163 20.075 13.994 1.00 26.07 C
+ATOM 2902 O PRO C 72 -9.168 19.674 13.408 1.00 25.45 O
+ATOM 2903 CB PRO C 72 -7.619 19.299 16.337 1.00 26.88 C
+ATOM 2904 CG PRO C 72 -8.749 18.300 16.355 1.00 26.97 C
+ATOM 2905 CD PRO C 72 -9.980 19.196 16.595 1.00 27.28 C
+ATOM 2906 N GLN C 73 -6.997 20.228 13.393 1.00 28.01 N
+ATOM 2907 CA GLN C 73 -6.854 19.934 11.984 1.00 32.59 C
+ATOM 2908 C GLN C 73 -6.899 18.428 11.730 1.00 35.15 C
+ATOM 2909 O GLN C 73 -7.385 17.980 10.688 1.00 36.40 O
+ATOM 2910 CB GLN C 73 -5.535 20.509 11.465 1.00 31.62 C
+ATOM 2911 CG GLN C 73 -5.464 20.547 9.964 1.00 35.79 C
+ATOM 2912 CD GLN C 73 -4.128 21.039 9.446 1.00 36.64 C
+ATOM 2913 OE1 GLN C 73 -3.914 21.105 8.236 1.00 38.55 O
+ATOM 2914 NE2 GLN C 73 -3.225 21.385 10.355 1.00 33.41 N
+ATOM 2915 N PHE C 74 -6.414 17.648 12.694 1.00 36.48 N
+ATOM 2916 CA PHE C 74 -6.375 16.196 12.547 1.00 36.38 C
+ATOM 2917 C PHE C 74 -6.698 15.445 13.826 1.00 36.78 C
+ATOM 2918 O PHE C 74 -6.592 15.982 14.922 1.00 36.58 O
+ATOM 2919 CB PHE C 74 -4.975 15.756 12.106 1.00 33.87 C
+ATOM 2920 CG PHE C 74 -4.479 16.444 10.877 1.00 34.86 C
+ATOM 2921 CD1 PHE C 74 -5.118 16.253 9.649 1.00 34.19 C
+ATOM 2922 CD2 PHE C 74 -3.356 17.269 10.935 1.00 32.57 C
+ATOM 2923 CE1 PHE C 74 -4.642 16.874 8.493 1.00 33.25 C
+ATOM 2924 CE2 PHE C 74 -2.869 17.895 9.789 1.00 32.59 C
+ATOM 2925 CZ PHE C 74 -3.511 17.698 8.562 1.00 34.15 C
+ATOM 2926 N PHE C 75 -7.097 14.191 13.669 1.00 38.96 N
+ATOM 2927 CA PHE C 75 -7.351 13.325 14.809 1.00 41.06 C
+ATOM 2928 C PHE C 75 -6.553 12.074 14.492 1.00 42.82 C
+ATOM 2929 O PHE C 75 -6.831 11.383 13.513 1.00 41.74 O
+ATOM 2930 CB PHE C 75 -8.824 12.948 14.955 1.00 41.37 C
+ATOM 2931 CG PHE C 75 -9.069 11.911 16.020 1.00 40.38 C
+ATOM 2932 CD1 PHE C 75 -8.993 12.249 17.370 1.00 41.24 C
+ATOM 2933 CD2 PHE C 75 -9.313 10.584 15.675 1.00 40.52 C
+ATOM 2934 CE1 PHE C 75 -9.154 11.281 18.367 1.00 41.93 C
+ATOM 2935 CE2 PHE C 75 -9.477 9.602 16.660 1.00 41.64 C
+ATOM 2936 CZ PHE C 75 -9.398 9.950 18.011 1.00 40.50 C
+ATOM 2937 N SER C 76 -5.552 11.790 15.311 1.00 45.45 N
+ATOM 2938 CA SER C 76 -4.713 10.620 15.090 1.00 48.29 C
+ATOM 2939 C SER C 76 -4.864 9.627 16.226 1.00 47.07 C
+ATOM 2940 O SER C 76 -4.733 9.985 17.394 1.00 47.74 O
+ATOM 2941 CB SER C 76 -3.245 11.043 14.969 1.00 50.67 C
+ATOM 2942 OG SER C 76 -2.412 9.931 14.707 1.00 56.45 O
+ATOM 2943 N SER C 77 -5.149 8.379 15.878 1.00 46.48 N
+ATOM 2944 CA SER C 77 -5.301 7.335 16.878 1.00 45.79 C
+ATOM 2945 C SER C 77 -5.032 5.969 16.271 1.00 45.98 C
+ATOM 2946 O SER C 77 -5.516 5.661 15.184 1.00 44.42 O
+ATOM 2947 CB SER C 77 -6.707 7.358 17.467 1.00 45.80 C
+ATOM 2948 OG SER C 77 -6.878 6.301 18.391 1.00 48.42 O
+ATOM 2949 N PRO C 78 -4.233 5.139 16.959 1.00 46.53 N
+ATOM 2950 CA PRO C 78 -3.925 3.799 16.452 1.00 46.91 C
+ATOM 2951 C PRO C 78 -5.133 2.866 16.553 1.00 46.89 C
+ATOM 2952 O PRO C 78 -5.118 1.760 16.013 1.00 49.47 O
+ATOM 2953 CB PRO C 78 -2.765 3.352 17.341 1.00 46.04 C
+ATOM 2954 CG PRO C 78 -3.040 4.071 18.639 1.00 46.76 C
+ATOM 2955 CD PRO C 78 -3.432 5.446 18.158 1.00 46.02 C
+ATOM 2956 N PHE C 79 -6.185 3.328 17.223 1.00 44.87 N
+ATOM 2957 CA PHE C 79 -7.393 2.526 17.405 1.00 44.22 C
+ATOM 2958 C PHE C 79 -8.463 2.795 16.350 1.00 44.50 C
+ATOM 2959 O PHE C 79 -8.729 3.943 15.993 1.00 45.70 O
+ATOM 2960 CB PHE C 79 -7.959 2.779 18.800 1.00 42.68 C
+ATOM 2961 CG PHE C 79 -6.956 2.576 19.892 1.00 39.24 C
+ATOM 2962 CD1 PHE C 79 -6.837 3.500 20.924 1.00 39.55 C
+ATOM 2963 CD2 PHE C 79 -6.120 1.465 19.883 1.00 37.58 C
+ATOM 2964 CE1 PHE C 79 -5.889 3.318 21.934 1.00 38.83 C
+ATOM 2965 CE2 PHE C 79 -5.176 1.275 20.881 1.00 38.42 C
+ATOM 2966 CZ PHE C 79 -5.059 2.203 21.909 1.00 39.20 C
+ATOM 2967 N ALA C 80 -9.083 1.722 15.873 1.00 43.46 N
+ATOM 2968 CA ALA C 80 -10.107 1.804 14.840 1.00 42.11 C
+ATOM 2969 C ALA C 80 -11.437 2.404 15.272 1.00 40.83 C
+ATOM 2970 O ALA C 80 -12.488 1.802 15.051 1.00 42.12 O
+ATOM 2971 CB ALA C 80 -10.342 0.415 14.242 1.00 43.33 C
+ATOM 2972 N TYR C 81 -11.406 3.591 15.867 1.00 39.64 N
+ATOM 2973 CA TYR C 81 -12.643 4.237 16.284 1.00 39.77 C
+ATOM 2974 C TYR C 81 -13.563 4.487 15.095 1.00 40.10 C
+ATOM 2975 O TYR C 81 -13.107 4.755 13.987 1.00 39.66 O
+ATOM 2976 CB TYR C 81 -12.360 5.570 16.969 1.00 40.17 C
+ATOM 2977 CG TYR C 81 -11.810 5.453 18.366 1.00 40.17 C
+ATOM 2978 CD1 TYR C 81 -10.523 5.899 18.665 1.00 39.56 C
+ATOM 2979 CD2 TYR C 81 -12.588 4.932 19.399 1.00 39.45 C
+ATOM 2980 CE1 TYR C 81 -10.023 5.834 19.962 1.00 41.05 C
+ATOM 2981 CE2 TYR C 81 -12.099 4.860 20.701 1.00 40.44 C
+ATOM 2982 CZ TYR C 81 -10.815 5.313 20.975 1.00 41.51 C
+ATOM 2983 OH TYR C 81 -10.319 5.247 22.258 1.00 42.15 O
+ATOM 2984 N SER C 82 -14.867 4.397 15.332 1.00 41.07 N
+ATOM 2985 CA SER C 82 -15.840 4.634 14.274 1.00 40.57 C
+ATOM 2986 C SER C 82 -16.251 6.105 14.292 1.00 39.69 C
+ATOM 2987 O SER C 82 -15.988 6.826 15.259 1.00 38.63 O
+ATOM 2988 CB SER C 82 -17.082 3.772 14.491 1.00 38.98 C
+ATOM 2989 OG SER C 82 -17.797 4.223 15.630 1.00 41.69 O
+ATOM 2990 N VAL C 83 -16.905 6.534 13.218 1.00 38.09 N
+ATOM 2991 CA VAL C 83 -17.377 7.902 13.099 1.00 38.17 C
+ATOM 2992 C VAL C 83 -18.211 8.266 14.311 1.00 38.56 C
+ATOM 2993 O VAL C 83 -17.951 9.276 14.963 1.00 41.28 O
+ATOM 2994 CB VAL C 83 -18.216 8.082 11.803 1.00 37.97 C
+ATOM 2995 CG1 VAL C 83 -18.968 9.403 11.826 1.00 34.38 C
+ATOM 2996 CG2 VAL C 83 -17.295 8.026 10.601 1.00 34.62 C
+ATOM 2997 N LEU C 84 -19.203 7.438 14.622 1.00 39.92 N
+ATOM 2998 CA LEU C 84 -20.068 7.684 15.776 1.00 40.92 C
+ATOM 2999 C LEU C 84 -19.269 7.785 17.074 1.00 40.66 C
+ATOM 3000 O LEU C 84 -19.567 8.623 17.923 1.00 43.34 O
+ATOM 3001 CB LEU C 84 -21.108 6.570 15.918 1.00 42.01 C
+ATOM 3002 CG LEU C 84 -22.551 7.021 16.148 1.00 43.38 C
+ATOM 3003 CD1 LEU C 84 -23.376 5.827 16.606 1.00 44.59 C
+ATOM 3004 CD2 LEU C 84 -22.610 8.134 17.184 1.00 44.09 C
+ATOM 3005 N ASP C 85 -18.264 6.925 17.231 1.00 40.27 N
+ATOM 3006 CA ASP C 85 -17.421 6.935 18.430 1.00 39.70 C
+ATOM 3007 C ASP C 85 -16.745 8.296 18.580 1.00 38.03 C
+ATOM 3008 O ASP C 85 -16.657 8.852 19.679 1.00 35.15 O
+ATOM 3009 CB ASP C 85 -16.330 5.853 18.338 1.00 43.73 C
+ATOM 3010 CG ASP C 85 -16.869 4.441 18.519 1.00 47.11 C
+ATOM 3011 OD1 ASP C 85 -16.174 3.482 18.106 1.00 49.07 O
+ATOM 3012 OD2 ASP C 85 -17.973 4.285 19.083 1.00 49.99 O
+ATOM 3013 N ILE C 86 -16.251 8.826 17.467 1.00 36.13 N
+ATOM 3014 CA ILE C 86 -15.584 10.115 17.498 1.00 33.55 C
+ATOM 3015 C ILE C 86 -16.556 11.248 17.819 1.00 33.70 C
+ATOM 3016 O ILE C 86 -16.299 12.065 18.698 1.00 31.56 O
+ATOM 3017 CB ILE C 86 -14.860 10.390 16.157 1.00 34.91 C
+ATOM 3018 CG1 ILE C 86 -13.655 9.440 16.037 1.00 30.36 C
+ATOM 3019 CG2 ILE C 86 -14.469 11.874 16.057 1.00 28.94 C
+ATOM 3020 CD1 ILE C 86 -12.575 9.915 15.108 0.00 32.01 C
+ATOM 3021 N VAL C 87 -17.688 11.281 17.129 1.00 35.16 N
+ATOM 3022 CA VAL C 87 -18.663 12.340 17.363 1.00 34.94 C
+ATOM 3023 C VAL C 87 -19.225 12.279 18.779 1.00 36.42 C
+ATOM 3024 O VAL C 87 -19.338 13.301 19.455 1.00 37.81 O
+ATOM 3025 CB VAL C 87 -19.818 12.263 16.336 1.00 34.17 C
+ATOM 3026 CG1 VAL C 87 -20.866 13.314 16.652 1.00 30.00 C
+ATOM 3027 CG2 VAL C 87 -19.267 12.463 14.916 1.00 28.79 C
+ATOM 3028 N LEU C 88 -19.557 11.076 19.232 1.00 37.10 N
+ATOM 3029 CA LEU C 88 -20.117 10.884 20.565 1.00 36.93 C
+ATOM 3030 C LEU C 88 -19.229 11.473 21.659 1.00 37.38 C
+ATOM 3031 O LEU C 88 -19.722 11.951 22.684 1.00 41.14 O
+ATOM 3032 CB LEU C 88 -20.346 9.395 20.819 1.00 38.13 C
+ATOM 3033 CG LEU C 88 -21.259 9.018 21.987 1.00 41.13 C
+ATOM 3034 CD1 LEU C 88 -22.679 9.556 21.762 1.00 35.29 C
+ATOM 3035 CD2 LEU C 88 -21.275 7.494 22.110 1.00 42.48 C
+ATOM 3036 N MET C 89 -17.920 11.453 21.450 1.00 35.62 N
+ATOM 3037 CA MET C 89 -17.015 12.019 22.437 1.00 36.90 C
+ATOM 3038 C MET C 89 -17.380 13.475 22.704 1.00 37.18 C
+ATOM 3039 O MET C 89 -17.044 14.032 23.753 1.00 37.10 O
+ATOM 3040 CB MET C 89 -15.563 11.918 21.955 1.00 38.62 C
+ATOM 3041 CG MET C 89 -15.057 10.482 21.828 1.00 39.96 C
+ATOM 3042 SD MET C 89 -13.252 10.356 21.692 1.00 45.27 S
+ATOM 3043 CE MET C 89 -13.083 8.772 20.757 1.00 40.24 C
+ATOM 3044 N GLY C 90 -18.067 14.091 21.745 1.00 37.70 N
+ATOM 3045 CA GLY C 90 -18.482 15.474 21.904 1.00 38.04 C
+ATOM 3046 C GLY C 90 -19.518 15.634 23.004 1.00 40.86 C
+ATOM 3047 O GLY C 90 -19.778 16.746 23.463 1.00 39.98 O
+ATOM 3048 N ARG C 91 -20.109 14.521 23.436 1.00 42.25 N
+ATOM 3049 CA ARG C 91 -21.115 14.544 24.494 1.00 43.86 C
+ATOM 3050 C ARG C 91 -20.445 14.512 25.863 1.00 45.40 C
+ATOM 3051 O ARG C 91 -21.106 14.451 26.902 1.00 46.01 O
+ATOM 3052 CB ARG C 91 -22.060 13.350 24.340 1.00 43.88 C
+ATOM 3053 CG ARG C 91 -22.847 13.372 23.037 1.00 44.66 C
+ATOM 3054 CD ARG C 91 -23.647 14.665 22.920 1.00 45.58 C
+ATOM 3055 NE ARG C 91 -24.693 14.763 23.936 1.00 47.34 N
+ATOM 3056 CZ ARG C 91 -25.369 15.876 24.211 1.00 48.43 C
+ATOM 3057 NH1 ARG C 91 -26.308 15.875 25.146 1.00 44.94 N
+ATOM 3058 NH2 ARG C 91 -25.094 16.998 23.560 1.00 48.47 N
+ATOM 3059 N SER C 92 -19.121 14.566 25.845 1.00 46.14 N
+ATOM 3060 CA SER C 92 -18.313 14.544 27.048 1.00 47.35 C
+ATOM 3061 C SER C 92 -18.914 15.302 28.231 1.00 48.97 C
+ATOM 3062 O SER C 92 -19.107 14.727 29.304 1.00 47.93 O
+ATOM 3063 CB SER C 92 -16.923 15.099 26.728 1.00 48.34 C
+ATOM 3064 OG SER C 92 -16.139 15.224 27.898 1.00 53.39 O
+ATOM 3065 N THR C 93 -19.213 16.586 28.040 1.00 50.39 N
+ATOM 3066 CA THR C 93 -19.760 17.412 29.122 1.00 51.64 C
+ATOM 3067 C THR C 93 -21.212 17.141 29.488 1.00 52.24 C
+ATOM 3068 O THR C 93 -21.729 17.727 30.432 1.00 54.00 O
+ATOM 3069 CB THR C 93 -19.613 18.918 28.808 1.00 52.36 C
+ATOM 3070 OG1 THR C 93 -20.155 19.196 27.507 1.00 52.72 O
+ATOM 3071 CG2 THR C 93 -18.142 19.326 28.851 1.00 51.74 C
+ATOM 3072 N HIS C 94 -21.870 16.256 28.753 1.00 53.58 N
+ATOM 3073 CA HIS C 94 -23.261 15.932 29.046 1.00 55.53 C
+ATOM 3074 C HIS C 94 -23.388 14.557 29.695 1.00 55.78 C
+ATOM 3075 O HIS C 94 -24.493 14.035 29.886 1.00 56.54 O
+ATOM 3076 CB HIS C 94 -24.099 16.002 27.769 1.00 56.98 C
+ATOM 3077 CG HIS C 94 -24.279 17.395 27.251 1.00 60.45 C
+ATOM 3078 ND1 HIS C 94 -23.244 18.131 26.716 1.00 61.89 N
+ATOM 3079 CD2 HIS C 94 -25.366 18.201 27.225 1.00 60.78 C
+ATOM 3080 CE1 HIS C 94 -23.685 19.330 26.382 1.00 60.71 C
+ATOM 3081 NE2 HIS C 94 -24.970 19.399 26.681 1.00 61.60 N
+ATOM 3082 N ILE C 95 -22.241 13.983 30.042 1.00 54.13 N
+ATOM 3083 CA ILE C 95 -22.185 12.675 30.674 1.00 52.07 C
+ATOM 3084 C ILE C 95 -21.304 12.791 31.911 1.00 52.93 C
+ATOM 3085 O ILE C 95 -20.232 13.396 31.866 1.00 51.78 O
+ATOM 3086 CB ILE C 95 -21.584 11.629 29.717 1.00 51.91 C
+ATOM 3087 CG1 ILE C 95 -22.388 11.595 28.415 1.00 49.95 C
+ATOM 3088 CG2 ILE C 95 -21.579 10.259 30.375 1.00 50.10 C
+ATOM 3089 CD1 ILE C 95 -21.788 10.707 27.348 0.00 50.80 C
+ATOM 3090 N ASN C 96 -21.764 12.231 33.025 1.00 54.82 N
+ATOM 3091 CA ASN C 96 -20.986 12.287 34.255 1.00 56.07 C
+ATOM 3092 C ASN C 96 -19.784 11.347 34.187 1.00 54.88 C
+ATOM 3093 O ASN C 96 -19.819 10.316 33.515 1.00 53.22 O
+ATOM 3094 CB ASN C 96 -21.865 11.945 35.459 1.00 59.26 C
+ATOM 3095 CG ASN C 96 -22.775 13.094 35.858 1.00 63.10 C
+ATOM 3096 OD1 ASN C 96 -23.559 12.983 36.802 1.00 65.14 O
+ATOM 3097 ND2 ASN C 96 -22.670 14.209 35.141 1.00 63.69 N
+ATOM 3098 N THR C 97 -18.724 11.720 34.891 1.00 54.57 N
+ATOM 3099 CA THR C 97 -17.486 10.959 34.916 1.00 55.45 C
+ATOM 3100 C THR C 97 -17.631 9.441 34.920 1.00 55.38 C
+ATOM 3101 O THR C 97 -17.002 8.757 34.115 1.00 56.25 O
+ATOM 3102 CB THR C 97 -16.632 11.361 36.125 1.00 56.97 C
+ATOM 3103 OG1 THR C 97 -16.425 12.780 36.105 1.00 58.65 O
+ATOM 3104 CG2 THR C 97 -15.281 10.651 36.083 1.00 56.70 C
+ATOM 3105 N PHE C 98 -18.454 8.904 35.813 1.00 53.16 N
+ATOM 3106 CA PHE C 98 -18.598 7.459 35.877 1.00 51.05 C
+ATOM 3107 C PHE C 98 -19.876 6.953 35.248 1.00 51.12 C
+ATOM 3108 O PHE C 98 -20.347 5.859 35.567 1.00 52.40 O
+ATOM 3109 CB PHE C 98 -18.503 6.992 37.328 1.00 49.23 C
+ATOM 3110 CG PHE C 98 -17.250 7.439 38.015 1.00 48.59 C
+ATOM 3111 CD1 PHE C 98 -17.232 8.611 38.760 1.00 47.90 C
+ATOM 3112 CD2 PHE C 98 -16.070 6.715 37.875 1.00 49.03 C
+ATOM 3113 CE1 PHE C 98 -16.056 9.061 39.354 1.00 48.47 C
+ATOM 3114 CE2 PHE C 98 -14.886 7.154 38.464 1.00 48.75 C
+ATOM 3115 CZ PHE C 98 -14.879 8.331 39.206 1.00 48.28 C
+ATOM 3116 N ALA C 99 -20.432 7.740 34.338 1.00 49.07 N
+ATOM 3117 CA ALA C 99 -21.663 7.347 33.679 1.00 48.01 C
+ATOM 3118 C ALA C 99 -21.429 6.966 32.226 1.00 48.24 C
+ATOM 3119 O ALA C 99 -20.340 7.142 31.684 1.00 47.75 O
+ATOM 3120 CB ALA C 99 -22.676 8.470 33.769 1.00 48.26 C
+ATOM 3121 N LYS C 100 -22.467 6.434 31.602 1.00 49.10 N
+ATOM 3122 CA LYS C 100 -22.394 6.028 30.211 1.00 51.27 C
+ATOM 3123 C LYS C 100 -23.301 6.936 29.390 1.00 51.51 C
+ATOM 3124 O LYS C 100 -24.261 7.503 29.913 1.00 50.83 O
+ATOM 3125 CB LYS C 100 -22.857 4.575 30.063 1.00 51.22 C
+ATOM 3126 CG LYS C 100 -22.019 3.563 30.831 1.00 54.71 C
+ATOM 3127 CD LYS C 100 -20.584 3.524 30.316 1.00 56.89 C
+ATOM 3128 CE LYS C 100 -19.834 2.294 30.812 1.00 57.38 C
+ATOM 3129 NZ LYS C 100 -19.573 2.324 32.271 1.00 58.53 N
+ATOM 3130 N PRO C 101 -22.996 7.104 28.096 1.00 52.00 N
+ATOM 3131 CA PRO C 101 -23.854 7.962 27.282 1.00 52.36 C
+ATOM 3132 C PRO C 101 -25.259 7.367 27.227 1.00 53.75 C
+ATOM 3133 O PRO C 101 -25.425 6.146 27.285 1.00 52.83 O
+ATOM 3134 CB PRO C 101 -23.153 7.958 25.920 1.00 52.94 C
+ATOM 3135 CG PRO C 101 -22.436 6.640 25.899 1.00 51.66 C
+ATOM 3136 CD PRO C 101 -21.886 6.557 27.297 1.00 51.83 C
+ATOM 3137 N LYS C 102 -26.263 8.233 27.130 1.00 54.99 N
+ATOM 3138 CA LYS C 102 -27.653 7.794 27.067 1.00 56.44 C
+ATOM 3139 C LYS C 102 -28.188 7.930 25.651 1.00 56.39 C
+ATOM 3140 O LYS C 102 -27.532 8.510 24.787 1.00 56.35 O
+ATOM 3141 CB LYS C 102 -28.515 8.617 28.032 1.00 57.94 C
+ATOM 3142 CG LYS C 102 -28.262 8.302 29.496 1.00 60.06 C
+ATOM 3143 CD LYS C 102 -29.135 9.148 30.407 1.00 63.57 C
+ATOM 3144 CE LYS C 102 -29.079 8.634 31.840 1.00 65.76 C
+ATOM 3145 NZ LYS C 102 -27.681 8.545 32.362 1.00 66.31 N
+ATOM 3146 N SER C 103 -29.384 7.397 25.419 1.00 56.35 N
+ATOM 3147 CA SER C 103 -29.997 7.456 24.099 1.00 56.18 C
+ATOM 3148 C SER C 103 -30.020 8.885 23.564 1.00 55.62 C
+ATOM 3149 O SER C 103 -29.881 9.096 22.363 1.00 56.23 O
+ATOM 3150 CB SER C 103 -31.420 6.894 24.145 1.00 56.29 C
+ATOM 3151 OG SER C 103 -32.248 7.680 24.983 1.00 58.12 O
+ATOM 3152 N HIS C 104 -30.194 9.860 24.454 1.00 54.81 N
+ATOM 3153 CA HIS C 104 -30.219 11.262 24.050 1.00 55.25 C
+ATOM 3154 C HIS C 104 -28.873 11.648 23.438 1.00 55.43 C
+ATOM 3155 O HIS C 104 -28.820 12.300 22.394 1.00 55.16 O
+ATOM 3156 CB HIS C 104 -30.511 12.168 25.252 1.00 55.08 C
+ATOM 3157 CG HIS C 104 -30.563 13.629 24.913 1.00 55.31 C
+ATOM 3158 ND1 HIS C 104 -31.387 14.139 23.932 1.00 55.17 N
+ATOM 3159 CD2 HIS C 104 -29.909 14.691 25.442 1.00 55.51 C
+ATOM 3160 CE1 HIS C 104 -31.239 15.451 23.871 1.00 54.61 C
+ATOM 3161 NE2 HIS C 104 -30.348 15.812 24.777 1.00 54.72 N
+ATOM 3162 N ASP C 105 -27.791 11.242 24.097 1.00 54.01 N
+ATOM 3163 CA ASP C 105 -26.451 11.535 23.610 1.00 52.15 C
+ATOM 3164 C ASP C 105 -26.264 10.982 22.201 1.00 51.50 C
+ATOM 3165 O ASP C 105 -25.679 11.644 21.346 1.00 50.62 O
+ATOM 3166 CB ASP C 105 -25.408 10.954 24.565 1.00 50.06 C
+ATOM 3167 CG ASP C 105 -25.408 11.655 25.911 1.00 51.10 C
+ATOM 3168 OD1 ASP C 105 -25.598 10.972 26.945 1.00 52.47 O
+ATOM 3169 OD2 ASP C 105 -25.222 12.893 25.935 1.00 47.12 O
+ATOM 3170 N TYR C 106 -26.763 9.774 21.952 1.00 51.23 N
+ATOM 3171 CA TYR C 106 -26.652 9.194 20.619 1.00 51.63 C
+ATOM 3172 C TYR C 106 -27.557 9.964 19.659 1.00 51.96 C
+ATOM 3173 O TYR C 106 -27.292 10.045 18.457 1.00 52.36 O
+ATOM 3174 CB TYR C 106 -27.064 7.720 20.620 1.00 52.81 C
+ATOM 3175 CG TYR C 106 -26.119 6.804 21.362 1.00 54.64 C
+ATOM 3176 CD1 TYR C 106 -26.197 6.662 22.749 1.00 55.53 C
+ATOM 3177 CD2 TYR C 106 -25.131 6.090 20.681 1.00 54.37 C
+ATOM 3178 CE1 TYR C 106 -25.314 5.829 23.440 1.00 56.71 C
+ATOM 3179 CE2 TYR C 106 -24.242 5.256 21.364 1.00 56.26 C
+ATOM 3180 CZ TYR C 106 -24.340 5.131 22.742 1.00 56.28 C
+ATOM 3181 OH TYR C 106 -23.469 4.311 23.424 1.00 57.70 O
+ATOM 3182 N GLN C 107 -28.633 10.525 20.194 1.00 50.84 N
+ATOM 3183 CA GLN C 107 -29.562 11.287 19.377 1.00 51.78 C
+ATOM 3184 C GLN C 107 -28.883 12.552 18.845 1.00 49.61 C
+ATOM 3185 O GLN C 107 -28.894 12.815 17.644 1.00 48.43 O
+ATOM 3186 CB GLN C 107 -30.803 11.662 20.197 1.00 54.07 C
+ATOM 3187 CG GLN C 107 -31.806 12.531 19.441 1.00 58.99 C
+ATOM 3188 CD GLN C 107 -33.085 12.776 20.224 1.00 62.35 C
+ATOM 3189 OE1 GLN C 107 -33.061 13.338 21.324 1.00 64.28 O
+ATOM 3190 NE2 GLN C 107 -34.212 12.353 19.659 1.00 63.76 N
+ATOM 3191 N VAL C 108 -28.288 13.325 19.748 1.00 47.68 N
+ATOM 3192 CA VAL C 108 -27.609 14.554 19.368 1.00 47.48 C
+ATOM 3193 C VAL C 108 -26.486 14.307 18.363 1.00 48.40 C
+ATOM 3194 O VAL C 108 -26.353 15.039 17.378 1.00 47.80 O
+ATOM 3195 CB VAL C 108 -27.020 15.267 20.599 1.00 47.29 C
+ATOM 3196 CG1 VAL C 108 -26.182 16.461 20.155 1.00 45.09 C
+ATOM 3197 CG2 VAL C 108 -28.147 15.717 21.523 1.00 44.16 C
+ATOM 3198 N ALA C 109 -25.678 13.280 18.617 1.00 46.91 N
+ATOM 3199 CA ALA C 109 -24.575 12.951 17.724 1.00 46.77 C
+ATOM 3200 C ALA C 109 -25.124 12.645 16.346 1.00 46.90 C
+ATOM 3201 O ALA C 109 -24.592 13.108 15.337 1.00 46.94 O
+ATOM 3202 CB ALA C 109 -23.800 11.751 18.255 1.00 45.78 C
+ATOM 3203 N MET C 110 -26.200 11.865 16.313 1.00 47.45 N
+ATOM 3204 CA MET C 110 -26.832 11.489 15.058 1.00 47.91 C
+ATOM 3205 C MET C 110 -27.406 12.690 14.321 1.00 46.71 C
+ATOM 3206 O MET C 110 -27.320 12.766 13.094 1.00 45.21 O
+ATOM 3207 CB MET C 110 -27.938 10.457 15.303 1.00 50.05 C
+ATOM 3208 CG MET C 110 -27.423 9.058 15.595 1.00 51.94 C
+ATOM 3209 SD MET C 110 -26.508 8.343 14.206 1.00 55.54 S
+ATOM 3210 CE MET C 110 -24.904 8.542 14.791 1.00 56.22 C
+ATOM 3211 N GLN C 111 -28.004 13.627 15.046 1.00 46.14 N
+ATOM 3212 CA GLN C 111 -28.542 14.784 14.355 1.00 48.66 C
+ATOM 3213 C GLN C 111 -27.413 15.706 13.903 1.00 49.19 C
+ATOM 3214 O GLN C 111 -27.577 16.474 12.954 1.00 50.09 O
+ATOM 3215 CB GLN C 111 -29.574 15.528 15.215 1.00 50.02 C
+ATOM 3216 CG GLN C 111 -29.275 15.637 16.689 1.00 54.09 C
+ATOM 3217 CD GLN C 111 -30.505 16.065 17.487 1.00 55.35 C
+ATOM 3218 OE1 GLN C 111 -31.572 15.461 17.372 1.00 53.35 O
+ATOM 3219 NE2 GLN C 111 -30.356 17.103 18.300 1.00 56.34 N
+ATOM 3220 N ALA C 112 -26.259 15.607 14.561 1.00 47.79 N
+ATOM 3221 CA ALA C 112 -25.104 16.415 14.181 1.00 47.89 C
+ATOM 3222 C ALA C 112 -24.631 15.919 12.822 1.00 47.60 C
+ATOM 3223 O ALA C 112 -24.324 16.710 11.931 1.00 47.35 O
+ATOM 3224 CB ALA C 112 -23.989 16.273 15.202 1.00 45.95 C
+ATOM 3225 N LEU C 113 -24.581 14.597 12.676 1.00 47.28 N
+ATOM 3226 CA LEU C 113 -24.166 13.962 11.431 1.00 46.32 C
+ATOM 3227 C LEU C 113 -25.189 14.245 10.342 1.00 46.52 C
+ATOM 3228 O LEU C 113 -24.845 14.479 9.183 1.00 48.22 O
+ATOM 3229 CB LEU C 113 -24.053 12.450 11.624 1.00 45.02 C
+ATOM 3230 CG LEU C 113 -22.875 11.946 12.457 1.00 46.66 C
+ATOM 3231 CD1 LEU C 113 -22.993 10.435 12.661 1.00 44.05 C
+ATOM 3232 CD2 LEU C 113 -21.574 12.304 11.745 1.00 40.94 C
+ATOM 3233 N ASP C 114 -26.455 14.214 10.731 1.00 46.68 N
+ATOM 3234 CA ASP C 114 -27.553 14.454 9.810 1.00 46.66 C
+ATOM 3235 C ASP C 114 -27.472 15.869 9.263 1.00 45.22 C
+ATOM 3236 O ASP C 114 -27.621 16.093 8.063 1.00 42.13 O
+ATOM 3237 CB ASP C 114 -28.884 14.239 10.531 1.00 49.20 C
+ATOM 3238 CG ASP C 114 -30.071 14.449 9.629 1.00 53.47 C
+ATOM 3239 OD1 ASP C 114 -30.041 13.943 8.485 1.00 54.66 O
+ATOM 3240 OD2 ASP C 114 -31.034 15.114 10.069 1.00 56.37 O
+ATOM 3241 N TYR C 115 -27.232 16.820 10.158 1.00 44.76 N
+ATOM 3242 CA TYR C 115 -27.117 18.208 9.770 1.00 44.62 C
+ATOM 3243 C TYR C 115 -26.087 18.372 8.656 1.00 44.28 C
+ATOM 3244 O TYR C 115 -26.269 19.190 7.765 1.00 44.35 O
+ATOM 3245 CB TYR C 115 -26.720 19.051 10.974 1.00 45.94 C
+ATOM 3246 CG TYR C 115 -26.336 20.459 10.617 1.00 46.64 C
+ATOM 3247 CD1 TYR C 115 -27.289 21.375 10.166 1.00 47.71 C
+ATOM 3248 CD2 TYR C 115 -25.013 20.880 10.724 1.00 49.34 C
+ATOM 3249 CE1 TYR C 115 -26.930 22.681 9.833 1.00 47.81 C
+ATOM 3250 CE2 TYR C 115 -24.642 22.180 10.395 1.00 49.87 C
+ATOM 3251 CZ TYR C 115 -25.605 23.073 9.953 1.00 49.29 C
+ATOM 3252 OH TYR C 115 -25.229 24.356 9.651 1.00 51.75 O
+ATOM 3253 N LEU C 116 -25.017 17.585 8.701 1.00 43.83 N
+ATOM 3254 CA LEU C 116 -23.970 17.661 7.681 1.00 43.74 C
+ATOM 3255 C LEU C 116 -24.174 16.632 6.557 1.00 44.76 C
+ATOM 3256 O LEU C 116 -23.321 16.485 5.665 1.00 41.73 O
+ATOM 3257 CB LEU C 116 -22.598 17.442 8.325 1.00 43.65 C
+ATOM 3258 CG LEU C 116 -22.228 18.383 9.470 1.00 44.31 C
+ATOM 3259 CD1 LEU C 116 -20.905 17.968 10.082 1.00 42.44 C
+ATOM 3260 CD2 LEU C 116 -22.159 19.800 8.945 1.00 46.07 C
+ATOM 3261 N ASN C 117 -25.299 15.922 6.613 1.00 43.68 N
+ATOM 3262 CA ASN C 117 -25.633 14.904 5.620 1.00 45.16 C
+ATOM 3263 C ASN C 117 -24.574 13.814 5.565 1.00 45.01 C
+ATOM 3264 O ASN C 117 -24.137 13.419 4.483 1.00 43.41 O
+ATOM 3265 CB ASN C 117 -25.783 15.535 4.231 1.00 46.27 C
+ATOM 3266 CG ASN C 117 -26.824 16.632 4.201 1.00 48.81 C
+ATOM 3267 OD1 ASN C 117 -26.517 17.782 3.883 1.00 51.83 O
+ATOM 3268 ND2 ASN C 117 -28.063 16.287 4.540 1.00 48.13 N
+ATOM 3269 N LEU C 118 -24.163 13.332 6.733 1.00 46.08 N
+ATOM 3270 CA LEU C 118 -23.146 12.286 6.811 1.00 48.21 C
+ATOM 3271 C LEU C 118 -23.631 11.099 7.638 1.00 47.75 C
+ATOM 3272 O LEU C 118 -22.832 10.298 8.122 1.00 46.07 O
+ATOM 3273 CB LEU C 118 -21.855 12.847 7.423 1.00 48.25 C
+ATOM 3274 CG LEU C 118 -21.206 14.010 6.668 1.00 49.90 C
+ATOM 3275 CD1 LEU C 118 -20.025 14.534 7.465 1.00 48.36 C
+ATOM 3276 CD2 LEU C 118 -20.770 13.544 5.272 1.00 48.63 C
+ATOM 3277 N THR C 119 -24.945 10.999 7.801 1.00 49.03 N
+ATOM 3278 CA THR C 119 -25.539 9.911 8.563 1.00 50.64 C
+ATOM 3279 C THR C 119 -25.029 8.565 8.065 1.00 50.13 C
+ATOM 3280 O THR C 119 -24.750 7.667 8.860 1.00 51.13 O
+ATOM 3281 CB THR C 119 -27.074 9.940 8.456 1.00 52.23 C
+ATOM 3282 OG1 THR C 119 -27.576 11.088 9.149 1.00 54.18 O
+ATOM 3283 CG2 THR C 119 -27.680 8.688 9.067 1.00 54.70 C
+ATOM 3284 N HIS C 120 -24.891 8.443 6.750 1.00 48.94 N
+ATOM 3285 CA HIS C 120 -24.424 7.209 6.127 1.00 49.21 C
+ATOM 3286 C HIS C 120 -22.945 6.935 6.382 1.00 50.68 C
+ATOM 3287 O HIS C 120 -22.316 6.176 5.645 1.00 52.71 O
+ATOM 3288 CB HIS C 120 -24.648 7.268 4.619 1.00 48.04 C
+ATOM 3289 CG HIS C 120 -23.696 8.177 3.905 1.00 49.92 C
+ATOM 3290 ND1 HIS C 120 -23.728 9.550 4.041 1.00 50.55 N
+ATOM 3291 CD2 HIS C 120 -22.669 7.907 3.065 1.00 48.40 C
+ATOM 3292 CE1 HIS C 120 -22.763 10.086 3.314 1.00 48.53 C
+ATOM 3293 NE2 HIS C 120 -22.105 9.110 2.713 1.00 50.33 N
+ATOM 3294 N LEU C 121 -22.385 7.550 7.415 1.00 50.61 N
+ATOM 3295 CA LEU C 121 -20.974 7.357 7.733 1.00 49.16 C
+ATOM 3296 C LEU C 121 -20.812 6.891 9.171 1.00 48.16 C
+ATOM 3297 O LEU C 121 -19.742 6.442 9.569 1.00 49.49 O
+ATOM 3298 CB LEU C 121 -20.214 8.672 7.534 1.00 48.30 C
+ATOM 3299 CG LEU C 121 -19.279 8.845 6.335 1.00 49.44 C
+ATOM 3300 CD1 LEU C 121 -19.893 8.277 5.075 1.00 50.39 C
+ATOM 3301 CD2 LEU C 121 -18.972 10.327 6.164 1.00 49.23 C
+ATOM 3302 N ALA C 122 -21.889 6.997 9.940 1.00 48.25 N
+ATOM 3303 CA ALA C 122 -21.890 6.629 11.351 1.00 50.52 C
+ATOM 3304 C ALA C 122 -21.094 5.381 11.735 1.00 51.43 C
+ATOM 3305 O ALA C 122 -20.310 5.414 12.685 1.00 52.67 O
+ATOM 3306 CB ALA C 122 -23.332 6.496 11.846 1.00 48.59 C
+ATOM 3307 N LYS C 123 -21.288 4.290 11.001 1.00 52.71 N
+ATOM 3308 CA LYS C 123 -20.608 3.031 11.309 1.00 53.38 C
+ATOM 3309 C LYS C 123 -19.243 2.853 10.658 1.00 51.54 C
+ATOM 3310 O LYS C 123 -18.529 1.901 10.962 1.00 52.43 O
+ATOM 3311 CB LYS C 123 -21.502 1.848 10.918 1.00 55.12 C
+ATOM 3312 CG LYS C 123 -22.873 1.846 11.577 1.00 59.59 C
+ATOM 3313 CD LYS C 123 -22.754 1.801 13.091 1.00 63.76 C
+ATOM 3314 CE LYS C 123 -24.119 1.686 13.754 1.00 66.68 C
+ATOM 3315 NZ LYS C 123 -24.011 1.626 15.245 1.00 69.77 N
+ATOM 3316 N ARG C 124 -18.880 3.757 9.760 1.00 49.97 N
+ATOM 3317 CA ARG C 124 -17.597 3.661 9.073 1.00 49.19 C
+ATOM 3318 C ARG C 124 -16.406 3.858 10.009 1.00 48.63 C
+ATOM 3319 O ARG C 124 -16.518 4.491 11.061 1.00 48.70 O
+ATOM 3320 CB ARG C 124 -17.534 4.693 7.941 1.00 49.42 C
+ATOM 3321 CG ARG C 124 -18.444 4.388 6.762 1.00 50.51 C
+ATOM 3322 CD ARG C 124 -17.875 3.257 5.921 1.00 50.96 C
+ATOM 3323 NE ARG C 124 -16.633 3.647 5.260 1.00 51.67 N
+ATOM 3324 CZ ARG C 124 -16.555 4.564 4.299 1.00 53.22 C
+ATOM 3325 NH1 ARG C 124 -15.383 4.857 3.756 1.00 53.12 N
+ATOM 3326 NH2 ARG C 124 -17.650 5.182 3.874 1.00 52.85 N
+ATOM 3327 N GLU C 125 -15.264 3.303 9.627 1.00 47.33 N
+ATOM 3328 CA GLU C 125 -14.060 3.458 10.422 1.00 47.66 C
+ATOM 3329 C GLU C 125 -13.470 4.820 10.069 1.00 46.03 C
+ATOM 3330 O GLU C 125 -13.118 5.075 8.913 1.00 45.89 O
+ATOM 3331 CB GLU C 125 -13.057 2.359 10.092 1.00 51.50 C
+ATOM 3332 CG GLU C 125 -11.772 2.447 10.891 1.00 57.85 C
+ATOM 3333 CD GLU C 125 -10.879 1.235 10.685 1.00 62.44 C
+ATOM 3334 OE1 GLU C 125 -11.404 0.098 10.763 1.00 63.54 O
+ATOM 3335 OE2 GLU C 125 -9.660 1.419 10.459 1.00 64.33 O
+ATOM 3336 N PHE C 126 -13.362 5.688 11.068 1.00 42.19 N
+ATOM 3337 CA PHE C 126 -12.838 7.031 10.866 1.00 39.85 C
+ATOM 3338 C PHE C 126 -11.671 7.156 9.889 1.00 39.70 C
+ATOM 3339 O PHE C 126 -11.698 8.023 9.018 1.00 38.77 O
+ATOM 3340 CB PHE C 126 -12.425 7.643 12.200 1.00 36.74 C
+ATOM 3341 CG PHE C 126 -12.016 9.082 12.097 1.00 35.60 C
+ATOM 3342 CD1 PHE C 126 -12.974 10.080 11.958 1.00 33.35 C
+ATOM 3343 CD2 PHE C 126 -10.672 9.443 12.144 1.00 35.51 C
+ATOM 3344 CE1 PHE C 126 -12.604 11.420 11.873 1.00 35.30 C
+ATOM 3345 CE2 PHE C 126 -10.290 10.786 12.056 1.00 35.68 C
+ATOM 3346 CZ PHE C 126 -11.261 11.774 11.921 1.00 34.64 C
+ATOM 3347 N THR C 127 -10.653 6.307 10.032 1.00 40.09 N
+ATOM 3348 CA THR C 127 -9.473 6.376 9.159 1.00 42.28 C
+ATOM 3349 C THR C 127 -9.694 5.913 7.732 1.00 42.40 C
+ATOM 3350 O THR C 127 -8.791 6.014 6.909 1.00 44.99 O
+ATOM 3351 CB THR C 127 -8.276 5.555 9.712 1.00 42.49 C
+ATOM 3352 OG1 THR C 127 -8.683 4.197 9.924 1.00 45.09 O
+ATOM 3353 CG2 THR C 127 -7.759 6.156 11.016 1.00 38.78 C
+ATOM 3354 N SER C 128 -10.880 5.401 7.430 1.00 42.82 N
+ATOM 3355 CA SER C 128 -11.162 4.937 6.074 1.00 43.55 C
+ATOM 3356 C SER C 128 -11.800 6.055 5.260 1.00 43.64 C
+ATOM 3357 O SER C 128 -12.061 5.894 4.071 1.00 42.97 O
+ATOM 3358 CB SER C 128 -12.112 3.740 6.100 1.00 41.49 C
+ATOM 3359 OG SER C 128 -13.420 4.141 6.478 1.00 41.98 O
+ATOM 3360 N LEU C 129 -12.060 7.182 5.914 1.00 43.21 N
+ATOM 3361 CA LEU C 129 -12.676 8.321 5.251 1.00 42.91 C
+ATOM 3362 C LEU C 129 -11.627 9.209 4.614 1.00 42.24 C
+ATOM 3363 O LEU C 129 -10.435 9.084 4.901 1.00 41.46 O
+ATOM 3364 CB LEU C 129 -13.485 9.137 6.254 1.00 43.25 C
+ATOM 3365 CG LEU C 129 -14.537 8.332 7.018 1.00 45.92 C
+ATOM 3366 CD1 LEU C 129 -15.144 9.208 8.071 1.00 47.96 C
+ATOM 3367 CD2 LEU C 129 -15.601 7.810 6.078 1.00 44.46 C
+ATOM 3368 N SER C 130 -12.075 10.101 3.736 1.00 42.27 N
+ATOM 3369 CA SER C 130 -11.170 11.034 3.067 1.00 40.11 C
+ATOM 3370 C SER C 130 -10.835 12.159 4.050 1.00 37.98 C
+ATOM 3371 O SER C 130 -11.444 12.261 5.114 1.00 34.78 O
+ATOM 3372 CB SER C 130 -11.850 11.625 1.827 1.00 40.35 C
+ATOM 3373 OG SER C 130 -13.011 12.370 2.190 1.00 42.33 O
+ATOM 3374 N GLY C 131 -9.869 12.999 3.689 1.00 38.51 N
+ATOM 3375 CA GLY C 131 -9.496 14.106 4.550 1.00 35.62 C
+ATOM 3376 C GLY C 131 -10.669 15.038 4.790 1.00 35.56 C
+ATOM 3377 O GLY C 131 -10.886 15.485 5.911 1.00 36.07 O
+ATOM 3378 N GLY C 132 -11.434 15.315 3.737 1.00 35.78 N
+ATOM 3379 CA GLY C 132 -12.582 16.200 3.846 1.00 35.74 C
+ATOM 3380 C GLY C 132 -13.667 15.671 4.759 1.00 35.39 C
+ATOM 3381 O GLY C 132 -14.236 16.425 5.548 1.00 37.91 O
+ATOM 3382 N GLN C 133 -13.965 14.379 4.658 1.00 35.34 N
+ATOM 3383 CA GLN C 133 -14.986 13.768 5.506 1.00 35.72 C
+ATOM 3384 C GLN C 133 -14.499 13.731 6.954 1.00 33.93 C
+ATOM 3385 O GLN C 133 -15.284 13.908 7.888 1.00 33.13 O
+ATOM 3386 CB GLN C 133 -15.292 12.343 5.039 1.00 37.80 C
+ATOM 3387 CG GLN C 133 -15.888 12.243 3.641 1.00 39.11 C
+ATOM 3388 CD GLN C 133 -16.046 10.796 3.178 1.00 41.34 C
+ATOM 3389 OE1 GLN C 133 -15.079 10.023 3.157 1.00 40.70 O
+ATOM 3390 NE2 GLN C 133 -17.267 10.427 2.804 1.00 40.40 N
+ATOM 3391 N ARG C 134 -13.202 13.490 7.136 1.00 31.56 N
+ATOM 3392 CA ARG C 134 -12.621 13.448 8.474 1.00 33.99 C
+ATOM 3393 C ARG C 134 -12.774 14.800 9.154 1.00 31.69 C
+ATOM 3394 O ARG C 134 -13.236 14.888 10.296 1.00 32.62 O
+ATOM 3395 CB ARG C 134 -11.138 13.105 8.418 1.00 35.24 C
+ATOM 3396 CG ARG C 134 -10.793 11.667 8.086 1.00 40.55 C
+ATOM 3397 CD ARG C 134 -9.406 11.423 8.642 1.00 44.59 C
+ATOM 3398 NE ARG C 134 -8.740 10.251 8.110 1.00 51.55 N
+ATOM 3399 CZ ARG C 134 -7.637 9.730 8.644 1.00 55.27 C
+ATOM 3400 NH1 ARG C 134 -7.075 8.656 8.100 1.00 55.92 N
+ATOM 3401 NH2 ARG C 134 -7.105 10.275 9.734 1.00 55.02 N
+ATOM 3402 N GLN C 135 -12.371 15.852 8.445 1.00 30.37 N
+ATOM 3403 CA GLN C 135 -12.470 17.205 8.973 1.00 31.46 C
+ATOM 3404 C GLN C 135 -13.937 17.507 9.293 1.00 29.72 C
+ATOM 3405 O GLN C 135 -14.239 18.064 10.338 1.00 31.55 O
+ATOM 3406 CB GLN C 135 -11.891 18.208 7.954 1.00 31.25 C
+ATOM 3407 CG GLN C 135 -12.101 19.697 8.269 1.00 31.62 C
+ATOM 3408 CD GLN C 135 -11.478 20.133 9.583 1.00 35.09 C
+ATOM 3409 OE1 GLN C 135 -10.336 19.795 9.888 1.00 38.66 O
+ATOM 3410 NE2 GLN C 135 -12.227 20.898 10.365 1.00 32.88 N
+ATOM 3411 N LEU C 136 -14.853 17.124 8.409 1.00 30.55 N
+ATOM 3412 CA LEU C 136 -16.267 17.376 8.668 1.00 31.57 C
+ATOM 3413 C LEU C 136 -16.734 16.601 9.904 1.00 30.99 C
+ATOM 3414 O LEU C 136 -17.489 17.121 10.732 1.00 31.06 O
+ATOM 3415 CB LEU C 136 -17.120 16.997 7.449 1.00 31.99 C
+ATOM 3416 CG LEU C 136 -17.005 17.917 6.225 1.00 34.78 C
+ATOM 3417 CD1 LEU C 136 -17.869 17.385 5.094 1.00 36.34 C
+ATOM 3418 CD2 LEU C 136 -17.435 19.325 6.590 1.00 31.99 C
+ATOM 3419 N ILE C 137 -16.284 15.360 10.043 1.00 29.59 N
+ATOM 3420 CA ILE C 137 -16.685 14.590 11.208 1.00 29.52 C
+ATOM 3421 C ILE C 137 -16.177 15.254 12.486 1.00 30.30 C
+ATOM 3422 O ILE C 137 -16.850 15.205 13.514 1.00 28.62 O
+ATOM 3423 CB ILE C 137 -16.194 13.130 11.108 1.00 30.97 C
+ATOM 3424 CG1 ILE C 137 -17.072 12.391 10.095 1.00 29.38 C
+ATOM 3425 CG2 ILE C 137 -16.237 12.437 12.487 1.00 30.13 C
+ATOM 3426 CD1 ILE C 137 -16.721 10.966 9.931 0.00 29.88 C
+ATOM 3427 N LEU C 138 -15.006 15.893 12.423 1.00 29.16 N
+ATOM 3428 CA LEU C 138 -14.470 16.561 13.601 1.00 28.90 C
+ATOM 3429 C LEU C 138 -15.291 17.805 13.927 1.00 30.30 C
+ATOM 3430 O LEU C 138 -15.388 18.209 15.093 1.00 29.24 O
+ATOM 3431 CB LEU C 138 -12.995 16.927 13.406 1.00 27.85 C
+ATOM 3432 CG LEU C 138 -12.028 15.738 13.319 1.00 30.12 C
+ATOM 3433 CD1 LEU C 138 -10.582 16.239 13.192 1.00 23.31 C
+ATOM 3434 CD2 LEU C 138 -12.201 14.845 14.575 1.00 27.50 C
+ATOM 3435 N ILE C 139 -15.884 18.425 12.908 1.00 30.59 N
+ATOM 3436 CA ILE C 139 -16.715 19.597 13.172 1.00 30.21 C
+ATOM 3437 C ILE C 139 -18.003 19.084 13.835 1.00 30.99 C
+ATOM 3438 O ILE C 139 -18.550 19.716 14.743 1.00 31.15 O
+ATOM 3439 CB ILE C 139 -17.077 20.379 11.879 1.00 29.19 C
+ATOM 3440 CG1 ILE C 139 -15.813 20.967 11.230 1.00 27.83 C
+ATOM 3441 CG2 ILE C 139 -18.060 21.519 12.225 1.00 28.59 C
+ATOM 3442 CD1 ILE C 139 -16.073 21.700 9.930 0.00 28.40 C
+ATOM 3443 N ALA C 140 -18.477 17.928 13.380 1.00 29.71 N
+ATOM 3444 CA ALA C 140 -19.679 17.320 13.946 1.00 32.39 C
+ATOM 3445 C ALA C 140 -19.506 17.028 15.442 1.00 32.91 C
+ATOM 3446 O ALA C 140 -20.400 17.312 16.243 1.00 34.47 O
+ATOM 3447 CB ALA C 140 -20.023 16.027 13.198 1.00 30.18 C
+ATOM 3448 N ARG C 141 -18.361 16.481 15.839 1.00 34.07 N
+ATOM 3449 CA ARG C 141 -18.182 16.184 17.254 1.00 34.51 C
+ATOM 3450 C ARG C 141 -18.241 17.467 18.084 1.00 35.07 C
+ATOM 3451 O ARG C 141 -18.767 17.455 19.197 1.00 33.42 O
+ATOM 3452 CB ARG C 141 -16.880 15.420 17.496 1.00 34.56 C
+ATOM 3453 CG ARG C 141 -15.669 16.267 17.692 1.00 40.33 C
+ATOM 3454 CD ARG C 141 -15.049 15.961 19.032 1.00 39.30 C
+ATOM 3455 NE ARG C 141 -14.011 14.942 18.966 1.00 38.72 N
+ATOM 3456 CZ ARG C 141 -12.756 15.155 18.573 1.00 36.18 C
+ATOM 3457 NH1 ARG C 141 -11.893 14.152 18.560 1.00 36.82 N
+ATOM 3458 NH2 ARG C 141 -12.359 16.354 18.194 1.00 32.17 N
+ATOM 3459 N ALA C 142 -17.724 18.576 17.549 1.00 34.08 N
+ATOM 3460 CA ALA C 142 -17.786 19.850 18.274 1.00 34.99 C
+ATOM 3461 C ALA C 142 -19.248 20.303 18.321 1.00 35.82 C
+ATOM 3462 O ALA C 142 -19.714 20.833 19.326 1.00 35.43 O
+ATOM 3463 CB ALA C 142 -16.935 20.916 17.579 1.00 34.59 C
+ATOM 3464 N ILE C 143 -19.964 20.091 17.221 1.00 37.18 N
+ATOM 3465 CA ILE C 143 -21.374 20.457 17.136 1.00 39.72 C
+ATOM 3466 C ILE C 143 -22.195 19.655 18.146 1.00 40.45 C
+ATOM 3467 O ILE C 143 -23.045 20.206 18.837 1.00 40.85 O
+ATOM 3468 CB ILE C 143 -21.933 20.203 15.709 1.00 40.89 C
+ATOM 3469 CG1 ILE C 143 -21.533 21.359 14.784 1.00 40.66 C
+ATOM 3470 CG2 ILE C 143 -23.448 20.020 15.754 1.00 39.63 C
+ATOM 3471 CD1 ILE C 143 -21.994 21.189 13.350 0.00 40.70 C
+ATOM 3472 N ALA C 144 -21.942 18.351 18.222 1.00 40.89 N
+ATOM 3473 CA ALA C 144 -22.660 17.495 19.159 1.00 39.93 C
+ATOM 3474 C ALA C 144 -22.457 17.966 20.598 1.00 39.47 C
+ATOM 3475 O ALA C 144 -23.253 17.645 21.475 1.00 41.13 O
+ATOM 3476 CB ALA C 144 -22.194 16.047 19.013 1.00 39.86 C
+ATOM 3477 N SER C 145 -21.395 18.725 20.846 1.00 38.21 N
+ATOM 3478 CA SER C 145 -21.128 19.213 22.195 1.00 39.73 C
+ATOM 3479 C SER C 145 -22.077 20.362 22.517 1.00 40.58 C
+ATOM 3480 O SER C 145 -22.196 20.781 23.668 1.00 38.63 O
+ATOM 3481 CB SER C 145 -19.678 19.695 22.324 1.00 38.62 C
+ATOM 3482 OG SER C 145 -19.524 21.017 21.833 1.00 41.39 O
+ATOM 3483 N GLU C 146 -22.736 20.868 21.477 1.00 41.56 N
+ATOM 3484 CA GLU C 146 -23.688 21.967 21.602 1.00 44.47 C
+ATOM 3485 C GLU C 146 -23.056 23.316 21.948 1.00 42.42 C
+ATOM 3486 O GLU C 146 -23.677 24.151 22.597 1.00 43.43 O
+ATOM 3487 CB GLU C 146 -24.763 21.610 22.633 1.00 47.38 C
+ATOM 3488 CG GLU C 146 -25.636 20.441 22.208 1.00 53.27 C
+ATOM 3489 CD GLU C 146 -26.650 20.049 23.267 1.00 57.89 C
+ATOM 3490 OE1 GLU C 146 -27.557 19.242 22.959 1.00 59.22 O
+ATOM 3491 OE2 GLU C 146 -26.537 20.541 24.412 1.00 61.78 O
+ATOM 3492 N CYS C 147 -21.824 23.527 21.500 1.00 40.73 N
+ATOM 3493 CA CYS C 147 -21.123 24.783 21.743 1.00 39.28 C
+ATOM 3494 C CYS C 147 -21.754 25.882 20.888 1.00 38.88 C
+ATOM 3495 O CYS C 147 -22.481 25.594 19.939 1.00 37.50 O
+ATOM 3496 CB CYS C 147 -19.652 24.638 21.363 1.00 41.28 C
+ATOM 3497 SG CYS C 147 -19.378 24.252 19.598 1.00 44.15 S
+ATOM 3498 N LYS C 148 -21.475 27.136 21.227 1.00 38.08 N
+ATOM 3499 CA LYS C 148 -22.007 28.270 20.479 1.00 39.34 C
+ATOM 3500 C LYS C 148 -20.852 29.027 19.825 1.00 38.33 C
+ATOM 3501 O LYS C 148 -21.032 29.735 18.836 1.00 38.19 O
+ATOM 3502 CB LYS C 148 -22.804 29.194 21.408 1.00 42.69 C
+ATOM 3503 CG LYS C 148 -24.068 28.551 21.974 1.00 47.27 C
+ATOM 3504 CD LYS C 148 -24.987 28.079 20.859 1.00 51.90 C
+ATOM 3505 CE LYS C 148 -26.292 27.486 21.391 1.00 56.83 C
+ATOM 3506 NZ LYS C 148 -26.102 26.204 22.140 1.00 60.77 N
+ATOM 3507 N LEU C 149 -19.664 28.861 20.396 1.00 36.52 N
+ATOM 3508 CA LEU C 149 -18.440 29.474 19.889 1.00 34.46 C
+ATOM 3509 C LEU C 149 -17.562 28.316 19.424 1.00 34.57 C
+ATOM 3510 O LEU C 149 -17.107 27.508 20.242 1.00 33.94 O
+ATOM 3511 CB LEU C 149 -17.734 30.241 21.003 1.00 31.63 C
+ATOM 3512 CG LEU C 149 -16.337 30.770 20.687 1.00 34.57 C
+ATOM 3513 CD1 LEU C 149 -16.363 31.645 19.431 1.00 33.12 C
+ATOM 3514 CD2 LEU C 149 -15.832 31.557 21.890 1.00 34.75 C
+ATOM 3515 N ILE C 150 -17.339 28.220 18.116 1.00 32.48 N
+ATOM 3516 CA ILE C 150 -16.536 27.134 17.580 1.00 30.78 C
+ATOM 3517 C ILE C 150 -15.191 27.627 17.021 1.00 31.37 C
+ATOM 3518 O ILE C 150 -15.139 28.488 16.140 1.00 29.55 O
+ATOM 3519 CB ILE C 150 -17.331 26.353 16.488 1.00 31.53 C
+ATOM 3520 CG1 ILE C 150 -16.586 25.069 16.090 1.00 30.89 C
+ATOM 3521 CG2 ILE C 150 -17.553 27.240 15.270 1.00 33.18 C
+ATOM 3522 CD1 ILE C 150 -17.317 24.224 15.069 0.00 31.06 C
+ATOM 3523 N LEU C 151 -14.110 27.080 17.573 1.00 29.01 N
+ATOM 3524 CA LEU C 151 -12.753 27.405 17.158 1.00 30.08 C
+ATOM 3525 C LEU C 151 -12.187 26.292 16.267 1.00 29.75 C
+ATOM 3526 O LEU C 151 -12.144 25.122 16.668 1.00 28.30 O
+ATOM 3527 CB LEU C 151 -11.854 27.570 18.382 1.00 32.44 C
+ATOM 3528 CG LEU C 151 -11.855 28.902 19.133 1.00 35.48 C
+ATOM 3529 CD1 LEU C 151 -13.251 29.280 19.577 1.00 35.67 C
+ATOM 3530 CD2 LEU C 151 -10.920 28.771 20.331 1.00 37.86 C
+ATOM 3531 N LEU C 152 -11.763 26.652 15.061 1.00 28.56 N
+ATOM 3532 CA LEU C 152 -11.202 25.664 14.140 1.00 28.87 C
+ATOM 3533 C LEU C 152 -9.769 25.983 13.757 1.00 28.72 C
+ATOM 3534 O LEU C 152 -9.450 27.109 13.346 1.00 26.98 O
+ATOM 3535 CB LEU C 152 -12.038 25.557 12.863 1.00 26.53 C
+ATOM 3536 CG LEU C 152 -13.508 25.168 13.041 1.00 26.38 C
+ATOM 3537 CD1 LEU C 152 -14.337 26.430 13.257 1.00 26.53 C
+ATOM 3538 CD2 LEU C 152 -13.995 24.414 11.803 1.00 23.34 C
+ATOM 3539 N ASP C 153 -8.909 24.982 13.906 1.00 27.37 N
+ATOM 3540 CA ASP C 153 -7.511 25.127 13.559 1.00 29.26 C
+ATOM 3541 C ASP C 153 -7.284 24.662 12.117 1.00 29.60 C
+ATOM 3542 O ASP C 153 -7.457 23.473 11.808 1.00 24.97 O
+ATOM 3543 CB ASP C 153 -6.646 24.291 14.493 1.00 33.24 C
+ATOM 3544 CG ASP C 153 -5.171 24.498 14.243 1.00 38.98 C
+ATOM 3545 OD1 ASP C 153 -4.370 23.633 14.645 1.00 43.58 O
+ATOM 3546 OD2 ASP C 153 -4.807 25.540 13.654 1.00 43.86 O
+ATOM 3547 N GLU C 154 -6.910 25.603 11.246 1.00 27.13 N
+ATOM 3548 CA GLU C 154 -6.642 25.311 9.834 1.00 28.66 C
+ATOM 3549 C GLU C 154 -7.652 24.342 9.217 1.00 28.10 C
+ATOM 3550 O GLU C 154 -7.268 23.347 8.612 1.00 27.20 O
+ATOM 3551 CB GLU C 154 -5.232 24.726 9.688 1.00 31.10 C
+ATOM 3552 CG GLU C 154 -4.130 25.613 10.258 1.00 36.92 C
+ATOM 3553 CD GLU C 154 -3.916 26.880 9.457 1.00 42.73 C
+ATOM 3554 OE1 GLU C 154 -3.497 27.896 10.054 1.00 48.73 O
+ATOM 3555 OE2 GLU C 154 -4.150 26.868 8.229 1.00 46.67 O
+ATOM 3556 N PRO C 155 -8.956 24.644 9.327 1.00 29.83 N
+ATOM 3557 CA PRO C 155 -9.978 23.749 8.769 1.00 30.25 C
+ATOM 3558 C PRO C 155 -9.921 23.400 7.282 1.00 31.23 C
+ATOM 3559 O PRO C 155 -10.434 22.355 6.872 1.00 33.16 O
+ATOM 3560 CB PRO C 155 -11.294 24.434 9.159 1.00 29.15 C
+ATOM 3561 CG PRO C 155 -10.918 25.895 9.213 1.00 27.57 C
+ATOM 3562 CD PRO C 155 -9.567 25.870 9.881 1.00 27.79 C
+ATOM 3563 N THR C 156 -9.287 24.236 6.473 1.00 29.39 N
+ATOM 3564 CA THR C 156 -9.248 23.961 5.040 1.00 29.13 C
+ATOM 3565 C THR C 156 -7.898 23.596 4.441 1.00 29.73 C
+ATOM 3566 O THR C 156 -7.847 23.019 3.364 1.00 28.59 O
+ATOM 3567 CB THR C 156 -9.711 25.172 4.236 1.00 29.83 C
+ATOM 3568 OG1 THR C 156 -8.796 26.248 4.470 1.00 26.78 O
+ATOM 3569 CG2 THR C 156 -11.119 25.586 4.623 1.00 30.59 C
+ATOM 3570 N SER C 157 -6.821 23.944 5.134 1.00 31.70 N
+ATOM 3571 CA SER C 157 -5.459 23.742 4.640 1.00 34.95 C
+ATOM 3572 C SER C 157 -5.092 22.446 3.948 1.00 35.25 C
+ATOM 3573 O SER C 157 -4.383 22.477 2.942 1.00 38.51 O
+ATOM 3574 CB SER C 157 -4.454 24.004 5.768 1.00 35.41 C
+ATOM 3575 OG SER C 157 -4.708 25.272 6.350 1.00 40.28 O
+ATOM 3576 N ALA C 158 -5.566 21.316 4.460 1.00 32.73 N
+ATOM 3577 CA ALA C 158 -5.209 20.028 3.875 1.00 33.60 C
+ATOM 3578 C ALA C 158 -6.274 19.370 3.009 1.00 34.47 C
+ATOM 3579 O ALA C 158 -6.110 18.216 2.605 1.00 37.31 O
+ATOM 3580 CB ALA C 158 -4.787 19.055 4.994 1.00 31.37 C
+ATOM 3581 N LEU C 159 -7.350 20.082 2.701 1.00 32.25 N
+ATOM 3582 CA LEU C 159 -8.411 19.478 1.906 1.00 33.06 C
+ATOM 3583 C LEU C 159 -8.329 19.808 0.422 1.00 35.00 C
+ATOM 3584 O LEU C 159 -7.684 20.780 0.027 1.00 37.44 O
+ATOM 3585 CB LEU C 159 -9.778 19.910 2.453 1.00 30.71 C
+ATOM 3586 CG LEU C 159 -9.950 19.956 3.981 1.00 31.65 C
+ATOM 3587 CD1 LEU C 159 -11.405 20.215 4.308 1.00 28.17 C
+ATOM 3588 CD2 LEU C 159 -9.491 18.650 4.621 1.00 27.99 C
+ATOM 3589 N ASP C 160 -8.962 18.987 -0.413 1.00 36.73 N
+ATOM 3590 CA ASP C 160 -8.973 19.281 -1.837 1.00 36.93 C
+ATOM 3591 C ASP C 160 -9.914 20.475 -1.983 1.00 34.91 C
+ATOM 3592 O ASP C 160 -10.688 20.767 -1.066 1.00 33.64 O
+ATOM 3593 CB ASP C 160 -9.471 18.083 -2.653 1.00 41.98 C
+ATOM 3594 CG ASP C 160 -10.829 17.583 -2.207 1.00 47.95 C
+ATOM 3595 OD1 ASP C 160 -11.695 18.401 -1.829 1.00 52.46 O
+ATOM 3596 OD2 ASP C 160 -11.041 16.354 -2.257 1.00 54.74 O
+ATOM 3597 N LEU C 161 -9.846 21.167 -3.117 1.00 32.50 N
+ATOM 3598 CA LEU C 161 -10.673 22.350 -3.343 1.00 31.17 C
+ATOM 3599 C LEU C 161 -12.175 22.161 -3.136 1.00 30.02 C
+ATOM 3600 O LEU C 161 -12.821 22.994 -2.491 1.00 27.15 O
+ATOM 3601 CB LEU C 161 -10.409 22.930 -4.743 1.00 30.05 C
+ATOM 3602 CG LEU C 161 -8.998 23.495 -4.955 1.00 33.51 C
+ATOM 3603 CD1 LEU C 161 -8.910 24.202 -6.310 1.00 32.61 C
+ATOM 3604 CD2 LEU C 161 -8.664 24.477 -3.829 1.00 33.68 C
+ATOM 3605 N ALA C 162 -12.732 21.080 -3.677 1.00 27.99 N
+ATOM 3606 CA ALA C 162 -14.164 20.830 -3.528 1.00 30.13 C
+ATOM 3607 C ALA C 162 -14.581 20.753 -2.052 1.00 29.27 C
+ATOM 3608 O ALA C 162 -15.638 21.258 -1.676 1.00 28.48 O
+ATOM 3609 CB ALA C 162 -14.555 19.540 -4.262 1.00 26.88 C
+ATOM 3610 N ASN C 163 -13.739 20.137 -1.222 1.00 29.33 N
+ATOM 3611 CA ASN C 163 -14.029 20.003 0.212 1.00 31.95 C
+ATOM 3612 C ASN C 163 -13.813 21.289 0.987 1.00 29.81 C
+ATOM 3613 O ASN C 163 -14.493 21.550 1.972 1.00 31.00 O
+ATOM 3614 CB ASN C 163 -13.197 18.878 0.837 1.00 32.17 C
+ATOM 3615 CG ASN C 163 -13.658 17.514 0.391 1.00 36.15 C
+ATOM 3616 OD1 ASN C 163 -14.857 17.241 0.357 1.00 39.06 O
+ATOM 3617 ND2 ASN C 163 -12.716 16.645 0.050 1.00 38.44 N
+ATOM 3618 N GLN C 164 -12.853 22.088 0.549 1.00 29.94 N
+ATOM 3619 CA GLN C 164 -12.605 23.365 1.192 1.00 30.46 C
+ATOM 3620 C GLN C 164 -13.870 24.188 0.966 1.00 29.27 C
+ATOM 3621 O GLN C 164 -14.334 24.902 1.857 1.00 29.16 O
+ATOM 3622 CB GLN C 164 -11.403 24.058 0.553 1.00 30.82 C
+ATOM 3623 CG GLN C 164 -10.083 23.385 0.848 1.00 35.43 C
+ATOM 3624 CD GLN C 164 -8.921 24.061 0.151 1.00 38.13 C
+ATOM 3625 OE1 GLN C 164 -8.703 25.259 0.308 1.00 36.61 O
+ATOM 3626 NE2 GLN C 164 -8.169 23.291 -0.628 1.00 39.38 N
+ATOM 3627 N ASP C 165 -14.428 24.065 -0.235 1.00 29.81 N
+ATOM 3628 CA ASP C 165 -15.645 24.780 -0.587 1.00 30.00 C
+ATOM 3629 C ASP C 165 -16.790 24.377 0.344 1.00 28.64 C
+ATOM 3630 O ASP C 165 -17.521 25.227 0.836 1.00 28.06 O
+ATOM 3631 CB ASP C 165 -16.030 24.484 -2.034 1.00 32.21 C
+ATOM 3632 CG ASP C 165 -17.240 25.275 -2.486 1.00 34.99 C
+ATOM 3633 OD1 ASP C 165 -18.141 24.668 -3.090 1.00 39.77 O
+ATOM 3634 OD2 ASP C 165 -17.295 26.502 -2.244 1.00 35.93 O
+ATOM 3635 N ILE C 166 -16.938 23.078 0.589 1.00 28.59 N
+ATOM 3636 CA ILE C 166 -17.996 22.596 1.465 1.00 28.15 C
+ATOM 3637 C ILE C 166 -17.812 23.156 2.878 1.00 28.19 C
+ATOM 3638 O ILE C 166 -18.778 23.572 3.523 1.00 28.97 O
+ATOM 3639 CB ILE C 166 -18.022 21.037 1.509 1.00 31.35 C
+ATOM 3640 CG1 ILE C 166 -18.525 20.483 0.162 1.00 32.35 C
+ATOM 3641 CG2 ILE C 166 -18.924 20.538 2.650 1.00 27.38 C
+ATOM 3642 CD1 ILE C 166 -18.536 18.970 0.081 0.00 31.85 C
+ATOM 3643 N VAL C 167 -16.570 23.194 3.345 1.00 27.46 N
+ATOM 3644 CA VAL C 167 -16.288 23.687 4.681 1.00 27.12 C
+ATOM 3645 C VAL C 167 -16.591 25.174 4.826 1.00 25.58 C
+ATOM 3646 O VAL C 167 -17.160 25.596 5.838 1.00 23.90 O
+ATOM 3647 CB VAL C 167 -14.808 23.399 5.087 1.00 27.92 C
+ATOM 3648 CG1 VAL C 167 -14.464 24.115 6.395 1.00 26.11 C
+ATOM 3649 CG2 VAL C 167 -14.613 21.918 5.267 1.00 24.31 C
+ATOM 3650 N LEU C 168 -16.216 25.968 3.825 1.00 24.46 N
+ATOM 3651 CA LEU C 168 -16.481 27.408 3.880 1.00 24.85 C
+ATOM 3652 C LEU C 168 -17.987 27.666 3.947 1.00 24.07 C
+ATOM 3653 O LEU C 168 -18.447 28.481 4.744 1.00 22.94 O
+ATOM 3654 CB LEU C 168 -15.888 28.129 2.659 1.00 22.03 C
+ATOM 3655 CG LEU C 168 -14.359 28.133 2.569 1.00 23.08 C
+ATOM 3656 CD1 LEU C 168 -13.929 28.690 1.202 1.00 22.45 C
+ATOM 3657 CD2 LEU C 168 -13.766 28.941 3.725 1.00 16.85 C
+ATOM 3658 N SER C 169 -18.749 26.966 3.116 1.00 25.48 N
+ATOM 3659 CA SER C 169 -20.206 27.123 3.109 1.00 28.15 C
+ATOM 3660 C SER C 169 -20.795 26.723 4.457 1.00 28.37 C
+ATOM 3661 O SER C 169 -21.690 27.397 4.972 1.00 26.18 O
+ATOM 3662 CB SER C 169 -20.839 26.267 2.010 1.00 24.17 C
+ATOM 3663 OG SER C 169 -20.430 26.733 0.742 1.00 30.75 O
+ATOM 3664 N LEU C 170 -20.275 25.634 5.025 1.00 28.26 N
+ATOM 3665 CA LEU C 170 -20.748 25.147 6.315 1.00 28.42 C
+ATOM 3666 C LEU C 170 -20.546 26.181 7.426 1.00 29.55 C
+ATOM 3667 O LEU C 170 -21.461 26.441 8.203 1.00 31.26 O
+ATOM 3668 CB LEU C 170 -20.029 23.842 6.680 1.00 28.15 C
+ATOM 3669 CG LEU C 170 -20.226 23.298 8.102 1.00 29.94 C
+ATOM 3670 CD1 LEU C 170 -21.711 23.032 8.357 1.00 27.17 C
+ATOM 3671 CD2 LEU C 170 -19.402 22.014 8.279 1.00 28.47 C
+ATOM 3672 N LEU C 171 -19.356 26.776 7.492 1.00 29.33 N
+ATOM 3673 CA LEU C 171 -19.059 27.761 8.530 1.00 31.78 C
+ATOM 3674 C LEU C 171 -19.968 28.987 8.451 1.00 32.75 C
+ATOM 3675 O LEU C 171 -20.336 29.557 9.481 1.00 30.15 O
+ATOM 3676 CB LEU C 171 -17.577 28.193 8.469 1.00 29.67 C
+ATOM 3677 CG LEU C 171 -16.528 27.086 8.685 1.00 30.03 C
+ATOM 3678 CD1 LEU C 171 -15.135 27.690 8.729 1.00 29.74 C
+ATOM 3679 CD2 LEU C 171 -16.810 26.342 9.985 1.00 28.85 C
+ATOM 3680 N ILE C 172 -20.321 29.392 7.233 1.00 33.81 N
+ATOM 3681 CA ILE C 172 -21.201 30.534 7.045 1.00 34.93 C
+ATOM 3682 C ILE C 172 -22.594 30.164 7.546 1.00 35.83 C
+ATOM 3683 O ILE C 172 -23.268 30.965 8.188 1.00 36.20 O
+ATOM 3684 CB ILE C 172 -21.267 30.969 5.544 1.00 36.32 C
+ATOM 3685 CG1 ILE C 172 -20.408 32.231 5.335 1.00 35.17 C
+ATOM 3686 CG2 ILE C 172 -22.720 31.235 5.133 1.00 34.97 C
+ATOM 3687 CD1 ILE C 172 -20.391 32.738 3.908 0.00 35.57 C
+ATOM 3688 N ASP C 173 -23.010 28.936 7.262 1.00 36.43 N
+ATOM 3689 CA ASP C 173 -24.310 28.456 7.692 1.00 37.07 C
+ATOM 3690 C ASP C 173 -24.398 28.324 9.219 1.00 37.32 C
+ATOM 3691 O ASP C 173 -25.457 28.553 9.808 1.00 39.16 O
+ATOM 3692 CB ASP C 173 -24.616 27.111 7.023 1.00 38.96 C
+ATOM 3693 CG ASP C 173 -26.055 26.669 7.238 1.00 44.32 C
+ATOM 3694 OD1 ASP C 173 -26.307 25.850 8.142 1.00 43.97 O
+ATOM 3695 OD2 ASP C 173 -26.946 27.157 6.507 1.00 49.96 O
+ATOM 3696 N LEU C 174 -23.293 27.964 9.864 1.00 34.54 N
+ATOM 3697 CA LEU C 174 -23.289 27.819 11.315 1.00 33.51 C
+ATOM 3698 C LEU C 174 -23.450 29.171 11.992 1.00 35.15 C
+ATOM 3699 O LEU C 174 -24.118 29.287 13.016 1.00 33.62 O
+ATOM 3700 CB LEU C 174 -21.985 27.172 11.797 1.00 31.30 C
+ATOM 3701 CG LEU C 174 -21.710 25.718 11.414 1.00 31.46 C
+ATOM 3702 CD1 LEU C 174 -20.360 25.270 11.992 1.00 32.16 C
+ATOM 3703 CD2 LEU C 174 -22.837 24.837 11.941 1.00 32.38 C
+ATOM 3704 N ALA C 175 -22.832 30.195 11.416 1.00 36.86 N
+ATOM 3705 CA ALA C 175 -22.899 31.536 11.982 1.00 39.32 C
+ATOM 3706 C ALA C 175 -24.187 32.276 11.636 1.00 41.31 C
+ATOM 3707 O ALA C 175 -24.754 32.967 12.478 1.00 42.66 O
+ATOM 3708 CB ALA C 175 -21.684 32.360 11.525 1.00 36.70 C
+ATOM 3709 N GLN C 176 -24.655 32.128 10.403 1.00 45.22 N
+ATOM 3710 CA GLN C 176 -25.864 32.824 9.976 1.00 49.68 C
+ATOM 3711 C GLN C 176 -27.167 32.117 10.316 1.00 50.73 C
+ATOM 3712 O GLN C 176 -28.150 32.765 10.646 1.00 53.06 O
+ATOM 3713 CB GLN C 176 -25.812 33.104 8.468 1.00 50.66 C
+ATOM 3714 CG GLN C 176 -24.701 34.069 8.052 1.00 54.61 C
+ATOM 3715 CD GLN C 176 -24.708 34.385 6.557 1.00 57.21 C
+ATOM 3716 OE1 GLN C 176 -23.908 35.196 6.076 1.00 56.58 O
+ATOM 3717 NE2 GLN C 176 -25.613 33.745 5.817 1.00 58.71 N
+ATOM 3718 N SER C 177 -27.180 30.793 10.256 1.00 53.27 N
+ATOM 3719 CA SER C 177 -28.404 30.051 10.540 1.00 54.35 C
+ATOM 3720 C SER C 177 -28.536 29.511 11.955 1.00 54.14 C
+ATOM 3721 O SER C 177 -29.636 29.482 12.501 1.00 56.73 O
+ATOM 3722 CB SER C 177 -28.551 28.890 9.555 1.00 55.42 C
+ATOM 3723 OG SER C 177 -28.502 29.359 8.219 1.00 60.11 O
+ATOM 3724 N GLN C 178 -27.429 29.082 12.552 1.00 53.23 N
+ATOM 3725 CA GLN C 178 -27.478 28.516 13.896 1.00 51.94 C
+ATOM 3726 C GLN C 178 -26.944 29.465 14.953 1.00 52.01 C
+ATOM 3727 O GLN C 178 -26.690 29.061 16.081 1.00 53.91 O
+ATOM 3728 CB GLN C 178 -26.687 27.210 13.927 1.00 51.65 C
+ATOM 3729 CG GLN C 178 -26.925 26.335 12.697 1.00 55.06 C
+ATOM 3730 CD GLN C 178 -28.381 25.912 12.530 1.00 57.63 C
+ATOM 3731 OE1 GLN C 178 -28.789 25.462 11.456 1.00 58.44 O
+ATOM 3732 NE2 GLN C 178 -29.166 26.042 13.597 1.00 57.31 N
+ATOM 3733 N ASN C 179 -26.791 30.729 14.580 1.00 52.74 N
+ATOM 3734 CA ASN C 179 -26.270 31.768 15.467 1.00 54.48 C
+ATOM 3735 C ASN C 179 -25.064 31.330 16.292 1.00 53.06 C
+ATOM 3736 O ASN C 179 -25.030 31.519 17.508 1.00 54.53 O
+ATOM 3737 CB ASN C 179 -27.353 32.299 16.418 1.00 58.46 C
+ATOM 3738 CG ASN C 179 -27.004 33.687 16.983 1.00 62.84 C
+ATOM 3739 OD1 ASN C 179 -27.482 34.085 18.051 1.00 64.37 O
+ATOM 3740 ND2 ASN C 179 -26.178 34.431 16.251 1.00 63.43 N
+ATOM 3741 N MET C 180 -24.085 30.725 15.628 1.00 49.47 N
+ATOM 3742 CA MET C 180 -22.857 30.314 16.289 1.00 44.15 C
+ATOM 3743 C MET C 180 -21.812 31.373 15.970 1.00 41.60 C
+ATOM 3744 O MET C 180 -21.984 32.155 15.035 1.00 40.64 O
+ATOM 3745 CB MET C 180 -22.375 28.971 15.754 1.00 47.24 C
+ATOM 3746 CG MET C 180 -23.112 27.766 16.305 1.00 49.64 C
+ATOM 3747 SD MET C 180 -22.173 26.270 15.990 1.00 52.55 S
+ATOM 3748 CE MET C 180 -23.240 25.460 14.887 1.00 53.80 C
+ATOM 3749 N THR C 181 -20.745 31.422 16.760 1.00 37.54 N
+ATOM 3750 CA THR C 181 -19.667 32.361 16.512 1.00 34.14 C
+ATOM 3751 C THR C 181 -18.496 31.494 16.058 1.00 34.61 C
+ATOM 3752 O THR C 181 -18.189 30.478 16.684 1.00 34.63 O
+ATOM 3753 CB THR C 181 -19.308 33.151 17.774 1.00 35.19 C
+ATOM 3754 OG1 THR C 181 -20.452 33.907 18.190 1.00 37.90 O
+ATOM 3755 CG2 THR C 181 -18.156 34.118 17.501 1.00 31.38 C
+ATOM 3756 N VAL C 182 -17.856 31.887 14.961 1.00 32.57 N
+ATOM 3757 CA VAL C 182 -16.765 31.107 14.399 1.00 29.88 C
+ATOM 3758 C VAL C 182 -15.408 31.785 14.369 1.00 29.28 C
+ATOM 3759 O VAL C 182 -15.298 32.958 14.011 1.00 31.56 O
+ATOM 3760 CB VAL C 182 -17.111 30.674 12.952 1.00 30.39 C
+ATOM 3761 CG1 VAL C 182 -15.939 29.929 12.321 1.00 26.29 C
+ATOM 3762 CG2 VAL C 182 -18.362 29.806 12.960 1.00 27.83 C
+ATOM 3763 N VAL C 183 -14.380 31.029 14.753 1.00 27.86 N
+ATOM 3764 CA VAL C 183 -12.993 31.494 14.727 1.00 26.64 C
+ATOM 3765 C VAL C 183 -12.172 30.367 14.070 1.00 28.72 C
+ATOM 3766 O VAL C 183 -12.136 29.238 14.575 1.00 27.53 O
+ATOM 3767 CB VAL C 183 -12.412 31.733 16.138 1.00 27.75 C
+ATOM 3768 CG1 VAL C 183 -10.990 32.269 16.020 1.00 24.40 C
+ATOM 3769 CG2 VAL C 183 -13.295 32.702 16.933 1.00 25.76 C
+ATOM 3770 N PHE C 184 -11.538 30.669 12.937 1.00 26.43 N
+ATOM 3771 CA PHE C 184 -10.719 29.686 12.243 1.00 26.70 C
+ATOM 3772 C PHE C 184 -9.406 30.320 11.806 1.00 25.53 C
+ATOM 3773 O PHE C 184 -9.344 31.521 11.563 1.00 25.90 O
+ATOM 3774 CB PHE C 184 -11.468 29.084 11.034 1.00 25.54 C
+ATOM 3775 CG PHE C 184 -11.616 30.019 9.859 1.00 29.09 C
+ATOM 3776 CD1 PHE C 184 -12.475 31.121 9.920 1.00 28.67 C
+ATOM 3777 CD2 PHE C 184 -10.908 29.786 8.675 1.00 27.23 C
+ATOM 3778 CE1 PHE C 184 -12.627 31.977 8.812 1.00 28.48 C
+ATOM 3779 CE2 PHE C 184 -11.053 30.634 7.562 1.00 25.81 C
+ATOM 3780 CZ PHE C 184 -11.910 31.727 7.631 1.00 27.24 C
+ATOM 3781 N THR C 185 -8.355 29.506 11.738 1.00 26.66 N
+ATOM 3782 CA THR C 185 -7.031 29.972 11.332 1.00 26.48 C
+ATOM 3783 C THR C 185 -6.859 29.604 9.865 1.00 27.68 C
+ATOM 3784 O THR C 185 -7.415 28.608 9.404 1.00 26.46 O
+ATOM 3785 CB THR C 185 -5.891 29.323 12.198 1.00 27.44 C
+ATOM 3786 OG1 THR C 185 -5.895 27.898 12.050 1.00 30.38 O
+ATOM 3787 CG2 THR C 185 -6.097 29.646 13.668 1.00 25.94 C
+ATOM 3788 N THR C 186 -6.103 30.419 9.133 1.00 29.10 N
+ATOM 3789 CA THR C 186 -5.885 30.204 7.709 1.00 27.61 C
+ATOM 3790 C THR C 186 -4.701 31.038 7.210 1.00 28.40 C
+ATOM 3791 O THR C 186 -4.247 31.961 7.891 1.00 27.41 O
+ATOM 3792 CB THR C 186 -7.156 30.623 6.907 1.00 31.65 C
+ATOM 3793 OG1 THR C 186 -6.966 30.379 5.507 1.00 36.64 O
+ATOM 3794 CG2 THR C 186 -7.435 32.103 7.101 1.00 30.64 C
+ATOM 3795 N HIS C 187 -4.201 30.702 6.022 1.00 28.08 N
+ATOM 3796 CA HIS C 187 -3.108 31.451 5.414 1.00 30.75 C
+ATOM 3797 C HIS C 187 -3.586 31.907 4.037 1.00 30.23 C
+ATOM 3798 O HIS C 187 -2.812 32.454 3.256 1.00 30.13 O
+ATOM 3799 CB HIS C 187 -1.844 30.590 5.254 1.00 30.97 C
+ATOM 3800 CG HIS C 187 -2.064 29.324 4.485 1.00 36.15 C
+ATOM 3801 ND1 HIS C 187 -2.334 28.119 5.097 1.00 39.25 N
+ATOM 3802 CD2 HIS C 187 -2.096 29.083 3.152 1.00 36.15 C
+ATOM 3803 CE1 HIS C 187 -2.526 27.191 4.175 1.00 37.70 C
+ATOM 3804 NE2 HIS C 187 -2.388 27.750 2.987 1.00 38.95 N
+ATOM 3805 N GLN C 188 -4.874 31.702 3.771 1.00 27.97 N
+ATOM 3806 CA GLN C 188 -5.471 32.035 2.483 1.00 32.14 C
+ATOM 3807 C GLN C 188 -6.434 33.233 2.478 1.00 30.83 C
+ATOM 3808 O GLN C 188 -7.609 33.106 2.825 1.00 31.92 O
+ATOM 3809 CB GLN C 188 -6.181 30.788 1.935 1.00 33.48 C
+ATOM 3810 CG GLN C 188 -5.224 29.670 1.504 1.00 40.25 C
+ATOM 3811 CD GLN C 188 -5.917 28.323 1.323 1.00 45.61 C
+ATOM 3812 OE1 GLN C 188 -6.042 27.540 2.270 1.00 49.20 O
+ATOM 3813 NE2 GLN C 188 -6.381 28.052 0.102 1.00 49.36 N
+ATOM 3814 N PRO C 189 -5.951 34.407 2.049 1.00 28.92 N
+ATOM 3815 CA PRO C 189 -6.795 35.605 2.011 1.00 29.35 C
+ATOM 3816 C PRO C 189 -8.119 35.509 1.244 1.00 28.40 C
+ATOM 3817 O PRO C 189 -9.101 36.139 1.636 1.00 29.97 O
+ATOM 3818 CB PRO C 189 -5.853 36.685 1.455 1.00 30.34 C
+ATOM 3819 CG PRO C 189 -4.818 35.913 0.696 1.00 31.93 C
+ATOM 3820 CD PRO C 189 -4.589 34.704 1.573 1.00 30.88 C
+ATOM 3821 N ASN C 190 -8.166 34.739 0.162 1.00 25.71 N
+ATOM 3822 CA ASN C 190 -9.420 34.616 -0.588 1.00 27.15 C
+ATOM 3823 C ASN C 190 -10.508 33.954 0.268 1.00 27.93 C
+ATOM 3824 O ASN C 190 -11.689 34.274 0.139 1.00 28.63 O
+ATOM 3825 CB ASN C 190 -9.225 33.796 -1.876 1.00 26.69 C
+ATOM 3826 CG ASN C 190 -8.400 34.528 -2.935 1.00 25.55 C
+ATOM 3827 OD1 ASN C 190 -8.140 33.985 -4.012 1.00 27.43 O
+ATOM 3828 ND2 ASN C 190 -7.983 35.749 -2.635 1.00 21.51 N
+ATOM 3829 N GLN C 191 -10.108 33.026 1.138 1.00 26.09 N
+ATOM 3830 CA GLN C 191 -11.067 32.346 2.000 1.00 28.77 C
+ATOM 3831 C GLN C 191 -11.544 33.291 3.094 1.00 28.07 C
+ATOM 3832 O GLN C 191 -12.661 33.164 3.592 1.00 28.38 O
+ATOM 3833 CB GLN C 191 -10.447 31.073 2.603 1.00 27.56 C
+ATOM 3834 CG GLN C 191 -10.113 30.049 1.525 1.00 29.17 C
+ATOM 3835 CD GLN C 191 -9.634 28.718 2.067 1.00 33.19 C
+ATOM 3836 OE1 GLN C 191 -9.403 28.561 3.268 1.00 33.01 O
+ATOM 3837 NE2 GLN C 191 -9.473 27.750 1.173 1.00 31.15 N
+ATOM 3838 N VAL C 192 -10.698 34.254 3.440 1.00 27.05 N
+ATOM 3839 CA VAL C 192 -11.031 35.239 4.460 1.00 26.67 C
+ATOM 3840 C VAL C 192 -12.109 36.191 3.932 1.00 29.64 C
+ATOM 3841 O VAL C 192 -13.117 36.420 4.592 1.00 28.77 O
+ATOM 3842 CB VAL C 192 -9.780 36.044 4.868 1.00 26.68 C
+ATOM 3843 CG1 VAL C 192 -10.155 37.145 5.822 1.00 22.44 C
+ATOM 3844 CG2 VAL C 192 -8.741 35.098 5.510 1.00 23.24 C
+ATOM 3845 N VAL C 193 -11.911 36.725 2.730 1.00 30.44 N
+ATOM 3846 CA VAL C 193 -12.894 37.636 2.165 1.00 30.39 C
+ATOM 3847 C VAL C 193 -14.181 36.873 1.849 1.00 30.35 C
+ATOM 3848 O VAL C 193 -15.269 37.439 1.853 1.00 31.84 O
+ATOM 3849 CB VAL C 193 -12.355 38.329 0.875 1.00 32.92 C
+ATOM 3850 CG1 VAL C 193 -12.518 37.409 -0.345 1.00 29.27 C
+ATOM 3851 CG2 VAL C 193 -13.079 39.656 0.660 1.00 32.14 C
+ATOM 3852 N ALA C 194 -14.059 35.577 1.591 1.00 31.17 N
+ATOM 3853 CA ALA C 194 -15.232 34.761 1.278 1.00 28.70 C
+ATOM 3854 C ALA C 194 -16.217 34.584 2.435 1.00 29.97 C
+ATOM 3855 O ALA C 194 -17.428 34.602 2.218 1.00 31.73 O
+ATOM 3856 CB ALA C 194 -14.795 33.394 0.786 1.00 27.81 C
+ATOM 3857 N ILE C 195 -15.723 34.426 3.664 1.00 28.30 N
+ATOM 3858 CA ILE C 195 -16.645 34.183 4.770 1.00 27.63 C
+ATOM 3859 C ILE C 195 -16.437 34.913 6.096 1.00 27.47 C
+ATOM 3860 O ILE C 195 -17.278 34.822 6.982 1.00 28.24 O
+ATOM 3861 CB ILE C 195 -16.690 32.665 5.099 1.00 28.00 C
+ATOM 3862 CG1 ILE C 195 -15.394 32.236 5.812 1.00 25.76 C
+ATOM 3863 CG2 ILE C 195 -16.867 31.855 3.813 1.00 23.91 C
+ATOM 3864 CD1 ILE C 195 -15.376 30.782 6.237 0.00 26.57 C
+ATOM 3865 N ALA C 196 -15.333 35.627 6.249 1.00 25.27 N
+ATOM 3866 CA ALA C 196 -15.066 36.294 7.515 1.00 26.77 C
+ATOM 3867 C ALA C 196 -15.357 37.792 7.535 1.00 27.67 C
+ATOM 3868 O ALA C 196 -14.739 38.554 6.796 1.00 27.22 O
+ATOM 3869 CB ALA C 196 -13.608 36.048 7.927 1.00 21.13 C
+ATOM 3870 N ASN C 197 -16.275 38.213 8.400 1.00 26.34 N
+ATOM 3871 CA ASN C 197 -16.595 39.632 8.515 1.00 28.52 C
+ATOM 3872 C ASN C 197 -15.541 40.336 9.373 1.00 28.61 C
+ATOM 3873 O ASN C 197 -15.409 41.551 9.315 1.00 32.04 O
+ATOM 3874 CB ASN C 197 -18.014 39.840 9.093 1.00 27.96 C
+ATOM 3875 CG ASN C 197 -18.186 39.257 10.490 1.00 31.54 C
+ATOM 3876 OD1 ASN C 197 -17.883 38.084 10.737 1.00 33.67 O
+ATOM 3877 ND2 ASN C 197 -18.691 40.075 11.412 1.00 32.12 N
+ATOM 3878 N LYS C 198 -14.783 39.566 10.153 1.00 30.84 N
+ATOM 3879 CA LYS C 198 -13.708 40.107 11.000 1.00 29.65 C
+ATOM 3880 C LYS C 198 -12.430 39.311 10.733 1.00 29.79 C
+ATOM 3881 O LYS C 198 -12.495 38.105 10.486 1.00 29.71 O
+ATOM 3882 CB LYS C 198 -14.044 39.966 12.493 1.00 29.30 C
+ATOM 3883 CG LYS C 198 -15.327 40.645 12.965 1.00 34.09 C
+ATOM 3884 CD LYS C 198 -15.233 42.154 12.914 1.00 36.25 C
+ATOM 3885 CE LYS C 198 -16.555 42.804 13.332 1.00 38.42 C
+ATOM 3886 NZ LYS C 198 -16.972 42.450 14.719 1.00 38.38 N
+ATOM 3887 N THR C 199 -11.273 39.971 10.763 1.00 29.50 N
+ATOM 3888 CA THR C 199 -10.015 39.253 10.571 1.00 30.47 C
+ATOM 3889 C THR C 199 -8.887 39.799 11.444 1.00 31.44 C
+ATOM 3890 O THR C 199 -8.827 40.991 11.751 1.00 31.59 O
+ATOM 3891 CB THR C 199 -9.537 39.200 9.058 1.00 32.68 C
+ATOM 3892 OG1 THR C 199 -8.303 39.908 8.896 1.00 36.32 O
+ATOM 3893 CG2 THR C 199 -10.551 39.779 8.136 1.00 30.19 C
+ATOM 3894 N LEU C 200 -8.000 38.896 11.850 1.00 31.15 N
+ATOM 3895 CA LEU C 200 -6.861 39.230 12.689 1.00 31.52 C
+ATOM 3896 C LEU C 200 -5.625 38.798 11.917 1.00 32.65 C
+ATOM 3897 O LEU C 200 -5.493 37.620 11.575 1.00 32.84 O
+ATOM 3898 CB LEU C 200 -6.937 38.441 14.005 1.00 33.43 C
+ATOM 3899 CG LEU C 200 -6.013 38.762 15.187 1.00 34.52 C
+ATOM 3900 CD1 LEU C 200 -6.115 37.644 16.201 1.00 35.27 C
+ATOM 3901 CD2 LEU C 200 -4.587 38.909 14.737 1.00 37.71 C
+ATOM 3902 N LEU C 201 -4.730 39.740 11.638 1.00 33.16 N
+ATOM 3903 CA LEU C 201 -3.500 39.438 10.915 1.00 36.52 C
+ATOM 3904 C LEU C 201 -2.350 39.290 11.899 1.00 40.15 C
+ATOM 3905 O LEU C 201 -2.098 40.196 12.699 1.00 39.49 O
+ATOM 3906 CB LEU C 201 -3.153 40.558 9.927 1.00 38.42 C
+ATOM 3907 CG LEU C 201 -4.085 40.882 8.761 1.00 38.26 C
+ATOM 3908 CD1 LEU C 201 -3.404 41.910 7.864 1.00 37.61 C
+ATOM 3909 CD2 LEU C 201 -4.395 39.626 7.970 1.00 38.33 C
+ATOM 3910 N LEU C 202 -1.656 38.155 11.842 1.00 42.64 N
+ATOM 3911 CA LEU C 202 -0.523 37.903 12.729 1.00 47.03 C
+ATOM 3912 C LEU C 202 0.797 37.957 11.965 1.00 50.17 C
+ATOM 3913 O LEU C 202 1.087 37.079 11.156 1.00 50.18 O
+ATOM 3914 CB LEU C 202 -0.651 36.534 13.393 1.00 48.30 C
+ATOM 3915 CG LEU C 202 -1.771 36.274 14.400 1.00 49.67 C
+ATOM 3916 CD1 LEU C 202 -1.563 34.879 14.992 1.00 48.98 C
+ATOM 3917 CD2 LEU C 202 -1.758 37.326 15.506 1.00 49.14 C
+ATOM 3918 N ASN C 203 1.598 38.981 12.239 1.00 54.30 N
+ATOM 3919 CA ASN C 203 2.885 39.157 11.575 1.00 59.01 C
+ATOM 3920 C ASN C 203 3.987 39.577 12.545 1.00 62.17 C
+ATOM 3921 O ASN C 203 3.975 40.702 13.041 1.00 62.35 O
+ATOM 3922 CB ASN C 203 2.760 40.227 10.493 1.00 60.54 C
+ATOM 3923 CG ASN C 203 4.076 40.499 9.786 1.00 60.82 C
+ATOM 3924 OD1 ASN C 203 4.382 41.641 9.444 1.00 59.93 O
+ATOM 3925 ND2 ASN C 203 4.855 39.445 9.549 1.00 60.48 N
+ATOM 3926 N LYS C 204 4.934 38.675 12.804 1.00 66.50 N
+ATOM 3927 CA LYS C 204 6.069 38.944 13.699 1.00 70.06 C
+ATOM 3928 C LYS C 204 5.744 39.899 14.855 1.00 71.56 C
+ATOM 3929 O LYS C 204 5.911 41.117 14.730 1.00 71.70 O
+ATOM 3930 CB LYS C 204 7.239 39.530 12.896 1.00 72.18 C
+ATOM 3931 CG LYS C 204 7.859 38.589 11.867 1.00 75.06 C
+ATOM 3932 CD LYS C 204 8.938 37.703 12.484 1.00 78.17 C
+ATOM 3933 CE LYS C 204 10.158 38.517 12.923 1.00 78.52 C
+ATOM 3934 NZ LYS C 204 11.217 37.673 13.559 1.00 78.69 N
+ATOM 3935 N GLN C 205 5.293 39.346 15.978 1.00 72.01 N
+ATOM 3936 CA GLN C 205 4.953 40.149 17.154 1.00 72.62 C
+ATOM 3937 C GLN C 205 3.964 41.287 16.887 1.00 71.81 C
+ATOM 3938 O GLN C 205 3.503 41.941 17.825 1.00 73.46 O
+ATOM 3939 CB GLN C 205 6.222 40.723 17.795 1.00 72.97 C
+ATOM 3940 CG GLN C 205 7.121 39.674 18.421 1.00 74.43 C
+ATOM 3941 CD GLN C 205 8.294 40.270 19.180 1.00 75.25 C
+ATOM 3942 OE1 GLN C 205 9.108 39.545 19.755 1.00 75.62 O
+ATOM 3943 NE2 GLN C 205 8.383 41.595 19.189 1.00 76.03 N
+ATOM 3944 N ASN C 206 3.644 41.529 15.618 1.00 70.27 N
+ATOM 3945 CA ASN C 206 2.701 42.584 15.257 1.00 68.84 C
+ATOM 3946 C ASN C 206 1.394 41.980 14.769 1.00 65.79 C
+ATOM 3947 O ASN C 206 1.342 40.808 14.398 1.00 64.49 O
+ATOM 3948 CB ASN C 206 3.281 43.493 14.169 1.00 71.54 C
+ATOM 3949 CG ASN C 206 4.477 44.286 14.652 1.00 74.34 C
+ATOM 3950 OD1 ASN C 206 5.559 43.736 14.860 1.00 75.86 O
+ATOM 3951 ND2 ASN C 206 4.285 45.587 14.843 1.00 75.29 N
+ATOM 3952 N PHE C 207 0.342 42.792 14.763 1.00 62.89 N
+ATOM 3953 CA PHE C 207 -0.967 42.324 14.340 1.00 59.12 C
+ATOM 3954 C PHE C 207 -1.903 43.462 13.961 1.00 56.45 C
+ATOM 3955 O PHE C 207 -1.579 44.635 14.125 1.00 56.83 O
+ATOM 3956 CB PHE C 207 -1.599 41.498 15.460 1.00 59.02 C
+ATOM 3957 CG PHE C 207 -1.727 42.239 16.756 1.00 59.88 C
+ATOM 3958 CD1 PHE C 207 -2.629 43.292 16.887 1.00 60.96 C
+ATOM 3959 CD2 PHE C 207 -0.933 41.898 17.847 1.00 61.34 C
+ATOM 3960 CE1 PHE C 207 -2.740 43.996 18.084 1.00 59.84 C
+ATOM 3961 CE2 PHE C 207 -1.035 42.595 19.050 1.00 60.70 C
+ATOM 3962 CZ PHE C 207 -1.941 43.646 19.166 1.00 60.57 C
+ATOM 3963 N LYS C 208 -3.068 43.088 13.447 1.00 52.23 N
+ATOM 3964 CA LYS C 208 -4.098 44.034 13.046 1.00 48.88 C
+ATOM 3965 C LYS C 208 -5.445 43.331 13.130 1.00 45.29 C
+ATOM 3966 O LYS C 208 -5.605 42.207 12.653 1.00 44.00 O
+ATOM 3967 CB LYS C 208 -3.871 44.528 11.614 1.00 49.83 C
+ATOM 3968 CG LYS C 208 -2.734 45.509 11.457 1.00 51.23 C
+ATOM 3969 CD LYS C 208 -2.710 46.080 10.049 1.00 54.18 C
+ATOM 3970 CE LYS C 208 -1.613 47.125 9.889 1.00 55.93 C
+ATOM 3971 NZ LYS C 208 -1.829 48.297 10.784 1.00 57.29 N
+ATOM 3972 N PHE C 209 -6.408 43.998 13.747 1.00 40.89 N
+ATOM 3973 CA PHE C 209 -7.738 43.445 13.905 1.00 38.58 C
+ATOM 3974 C PHE C 209 -8.781 44.476 13.505 1.00 38.90 C
+ATOM 3975 O PHE C 209 -8.587 45.671 13.710 1.00 40.23 O
+ATOM 3976 CB PHE C 209 -7.976 43.052 15.359 1.00 35.07 C
+ATOM 3977 CG PHE C 209 -9.391 42.651 15.642 1.00 33.35 C
+ATOM 3978 CD1 PHE C 209 -9.846 41.379 15.318 1.00 32.15 C
+ATOM 3979 CD2 PHE C 209 -10.282 43.561 16.190 1.00 31.92 C
+ATOM 3980 CE1 PHE C 209 -11.177 41.015 15.538 1.00 33.15 C
+ATOM 3981 CE2 PHE C 209 -11.607 43.213 16.412 1.00 33.04 C
+ATOM 3982 CZ PHE C 209 -12.060 41.934 16.085 1.00 34.08 C
+ATOM 3983 N GLY C 210 -9.891 44.002 12.950 1.00 38.56 N
+ATOM 3984 CA GLY C 210 -10.957 44.892 12.544 1.00 37.51 C
+ATOM 3985 C GLY C 210 -11.844 44.269 11.487 1.00 37.85 C
+ATOM 3986 O GLY C 210 -11.824 43.052 11.282 1.00 38.34 O
+ATOM 3987 N GLU C 211 -12.635 45.109 10.828 1.00 36.22 N
+ATOM 3988 CA GLU C 211 -13.522 44.659 9.765 1.00 36.25 C
+ATOM 3989 C GLU C 211 -12.636 44.134 8.653 1.00 33.40 C
+ATOM 3990 O GLU C 211 -11.617 44.739 8.322 1.00 33.32 O
+ATOM 3991 CB GLU C 211 -14.366 45.823 9.238 1.00 40.35 C
+ATOM 3992 CG GLU C 211 -15.171 46.524 10.309 1.00 45.99 C
+ATOM 3993 CD GLU C 211 -16.000 45.547 11.100 1.00 50.10 C
+ATOM 3994 OE1 GLU C 211 -16.751 44.770 10.472 1.00 55.17 O
+ATOM 3995 OE2 GLU C 211 -15.898 45.545 12.345 1.00 55.16 O
+ATOM 3996 N THR C 212 -13.027 43.003 8.085 1.00 30.38 N
+ATOM 3997 CA THR C 212 -12.267 42.385 7.014 1.00 27.78 C
+ATOM 3998 C THR C 212 -11.906 43.336 5.871 1.00 28.29 C
+ATOM 3999 O THR C 212 -10.746 43.393 5.472 1.00 31.21 O
+ATOM 4000 CB THR C 212 -13.027 41.168 6.466 1.00 26.33 C
+ATOM 4001 OG1 THR C 212 -13.135 40.184 7.508 1.00 24.89 O
+ATOM 4002 CG2 THR C 212 -12.301 40.564 5.264 1.00 24.62 C
+ATOM 4003 N ARG C 213 -12.878 44.079 5.347 1.00 27.97 N
+ATOM 4004 CA ARG C 213 -12.609 45.013 4.247 1.00 29.23 C
+ATOM 4005 C ARG C 213 -11.617 46.115 4.627 1.00 30.34 C
+ATOM 4006 O ARG C 213 -10.990 46.712 3.756 1.00 29.84 O
+ATOM 4007 CB ARG C 213 -13.907 45.659 3.748 1.00 29.91 C
+ATOM 4008 CG ARG C 213 -14.907 44.697 3.103 1.00 27.37 C
+ATOM 4009 CD ARG C 213 -14.463 44.252 1.718 1.00 28.93 C
+ATOM 4010 NE ARG C 213 -15.410 43.298 1.140 1.00 29.04 N
+ATOM 4011 CZ ARG C 213 -15.251 42.681 -0.028 1.00 27.79 C
+ATOM 4012 NH1 ARG C 213 -16.174 41.827 -0.460 1.00 30.00 N
+ATOM 4013 NH2 ARG C 213 -14.179 42.912 -0.764 1.00 26.86 N
+ATOM 4014 N ASN C 214 -11.486 46.395 5.921 1.00 32.14 N
+ATOM 4015 CA ASN C 214 -10.553 47.420 6.386 1.00 33.71 C
+ATOM 4016 C ASN C 214 -9.138 46.834 6.531 1.00 34.33 C
+ATOM 4017 O ASN C 214 -8.139 47.529 6.336 1.00 35.12 O
+ATOM 4018 CB ASN C 214 -10.991 47.969 7.754 1.00 35.29 C
+ATOM 4019 CG ASN C 214 -12.322 48.704 7.707 1.00 40.05 C
+ATOM 4020 OD1 ASN C 214 -12.988 48.847 8.737 1.00 40.90 O
+ATOM 4021 ND2 ASN C 214 -12.709 49.188 6.523 1.00 38.67 N
+ATOM 4022 N ILE C 215 -9.065 45.552 6.872 1.00 32.58 N
+ATOM 4023 CA ILE C 215 -7.788 44.885 7.095 1.00 32.94 C
+ATOM 4024 C ILE C 215 -7.165 44.195 5.896 1.00 31.25 C
+ATOM 4025 O ILE C 215 -5.945 44.246 5.715 1.00 32.66 O
+ATOM 4026 CB ILE C 215 -7.916 43.840 8.229 1.00 33.85 C
+ATOM 4027 CG1 ILE C 215 -8.383 44.522 9.507 1.00 31.95 C
+ATOM 4028 CG2 ILE C 215 -6.577 43.158 8.473 1.00 31.91 C
+ATOM 4029 CD1 ILE C 215 -8.526 43.565 10.638 0.00 32.61 C
+ATOM 4030 N LEU C 216 -7.990 43.525 5.101 1.00 30.27 N
+ATOM 4031 CA LEU C 216 -7.502 42.824 3.919 1.00 30.50 C
+ATOM 4032 C LEU C 216 -7.222 43.775 2.791 1.00 29.80 C
+ATOM 4033 O LEU C 216 -8.033 43.905 1.887 1.00 32.76 O
+ATOM 4034 CB LEU C 216 -8.519 41.817 3.403 1.00 31.21 C
+ATOM 4035 CG LEU C 216 -8.634 40.464 4.076 1.00 32.03 C
+ATOM 4036 CD1 LEU C 216 -9.459 39.551 3.166 1.00 27.35 C
+ATOM 4037 CD2 LEU C 216 -7.249 39.893 4.318 1.00 29.23 C
+ATOM 4038 N THR C 217 -6.075 44.426 2.827 1.00 30.11 N
+ATOM 4039 CA THR C 217 -5.723 45.368 1.778 1.00 30.68 C
+ATOM 4040 C THR C 217 -4.371 44.974 1.205 1.00 31.01 C
+ATOM 4041 O THR C 217 -3.615 44.245 1.841 1.00 30.23 O
+ATOM 4042 CB THR C 217 -5.637 46.794 2.349 1.00 31.72 C
+ATOM 4043 OG1 THR C 217 -4.568 46.854 3.306 1.00 33.25 O
+ATOM 4044 CG2 THR C 217 -6.950 47.161 3.053 1.00 30.78 C
+ATOM 4045 N SER C 218 -4.076 45.455 0.003 1.00 32.85 N
+ATOM 4046 CA SER C 218 -2.811 45.167 -0.653 1.00 35.39 C
+ATOM 4047 C SER C 218 -1.660 45.523 0.269 1.00 34.82 C
+ATOM 4048 O SER C 218 -0.722 44.745 0.429 1.00 36.14 O
+ATOM 4049 CB SER C 218 -2.696 45.967 -1.958 1.00 36.41 C
+ATOM 4050 OG SER C 218 -3.698 45.563 -2.877 1.00 40.17 O
+ATOM 4051 N GLU C 219 -1.743 46.698 0.883 1.00 35.31 N
+ATOM 4052 CA GLU C 219 -0.695 47.163 1.786 1.00 37.14 C
+ATOM 4053 C GLU C 219 -0.495 46.259 3.006 1.00 33.78 C
+ATOM 4054 O GLU C 219 0.628 45.929 3.361 1.00 31.68 O
+ATOM 4055 CB GLU C 219 -0.995 48.599 2.242 1.00 40.73 C
+ATOM 4056 CG GLU C 219 -0.054 49.122 3.314 1.00 49.60 C
+ATOM 4057 CD GLU C 219 -0.232 50.609 3.586 1.00 56.19 C
+ATOM 4058 OE1 GLU C 219 0.384 51.120 4.552 1.00 58.02 O
+ATOM 4059 OE2 GLU C 219 -0.982 51.266 2.830 1.00 59.20 O
+ATOM 4060 N ASN C 220 -1.582 45.860 3.652 1.00 33.07 N
+ATOM 4061 CA ASN C 220 -1.459 45.005 4.821 1.00 32.09 C
+ATOM 4062 C ASN C 220 -0.976 43.603 4.447 1.00 30.87 C
+ATOM 4063 O ASN C 220 -0.131 43.033 5.123 1.00 28.81 O
+ATOM 4064 CB ASN C 220 -2.799 44.937 5.562 1.00 33.31 C
+ATOM 4065 CG ASN C 220 -3.058 46.177 6.427 1.00 35.08 C
+ATOM 4066 OD1 ASN C 220 -4.172 46.387 6.913 1.00 37.27 O
+ATOM 4067 ND2 ASN C 220 -2.028 46.987 6.630 1.00 31.69 N
+ATOM 4068 N LEU C 221 -1.486 43.059 3.350 1.00 29.47 N
+ATOM 4069 CA LEU C 221 -1.079 41.720 2.946 1.00 30.90 C
+ATOM 4070 C LEU C 221 0.367 41.685 2.464 1.00 30.76 C
+ATOM 4071 O LEU C 221 1.102 40.739 2.758 1.00 28.42 O
+ATOM 4072 CB LEU C 221 -2.029 41.176 1.878 1.00 27.86 C
+ATOM 4073 CG LEU C 221 -3.431 40.902 2.441 1.00 29.86 C
+ATOM 4074 CD1 LEU C 221 -4.375 40.453 1.331 1.00 26.22 C
+ATOM 4075 CD2 LEU C 221 -3.337 39.839 3.534 1.00 27.00 C
+ATOM 4076 N THR C 222 0.783 42.725 1.749 1.00 30.24 N
+ATOM 4077 CA THR C 222 2.150 42.796 1.256 1.00 28.80 C
+ATOM 4078 C THR C 222 3.129 42.831 2.435 1.00 30.63 C
+ATOM 4079 O THR C 222 4.186 42.208 2.381 1.00 31.03 O
+ATOM 4080 CB THR C 222 2.353 44.044 0.364 1.00 30.77 C
+ATOM 4081 OG1 THR C 222 1.527 43.932 -0.804 1.00 27.94 O
+ATOM 4082 CG2 THR C 222 3.817 44.176 -0.061 1.00 26.14 C
+ATOM 4083 N ALA C 223 2.773 43.548 3.499 1.00 28.64 N
+ATOM 4084 CA ALA C 223 3.631 43.621 4.682 1.00 31.39 C
+ATOM 4085 C ALA C 223 3.628 42.281 5.427 1.00 31.91 C
+ATOM 4086 O ALA C 223 4.649 41.851 5.955 1.00 34.22 O
+ATOM 4087 CB ALA C 223 3.159 44.745 5.624 1.00 28.82 C
+ATOM 4088 N LEU C 224 2.476 41.630 5.470 1.00 32.12 N
+ATOM 4089 CA LEU C 224 2.356 40.341 6.137 1.00 35.33 C
+ATOM 4090 C LEU C 224 3.114 39.218 5.411 1.00 35.27 C
+ATOM 4091 O LEU C 224 3.815 38.425 6.043 1.00 35.91 O
+ATOM 4092 CB LEU C 224 0.880 39.950 6.253 1.00 37.68 C
+ATOM 4093 CG LEU C 224 0.604 38.528 6.760 1.00 40.09 C
+ATOM 4094 CD1 LEU C 224 1.236 38.357 8.128 1.00 41.73 C
+ATOM 4095 CD2 LEU C 224 -0.897 38.286 6.849 1.00 39.60 C
+ATOM 4096 N PHE C 225 2.980 39.163 4.088 1.00 32.81 N
+ATOM 4097 CA PHE C 225 3.620 38.112 3.296 1.00 32.84 C
+ATOM 4098 C PHE C 225 5.024 38.404 2.771 1.00 33.17 C
+ATOM 4099 O PHE C 225 5.661 37.528 2.186 1.00 32.46 O
+ATOM 4100 CB PHE C 225 2.703 37.719 2.128 1.00 30.15 C
+ATOM 4101 CG PHE C 225 1.440 37.017 2.566 1.00 32.23 C
+ATOM 4102 CD1 PHE C 225 0.188 37.573 2.314 1.00 29.11 C
+ATOM 4103 CD2 PHE C 225 1.507 35.815 3.263 1.00 31.69 C
+ATOM 4104 CE1 PHE C 225 -0.969 36.947 2.751 1.00 30.72 C
+ATOM 4105 CE2 PHE C 225 0.351 35.180 3.703 1.00 32.63 C
+ATOM 4106 CZ PHE C 225 -0.891 35.747 3.447 1.00 31.61 C
+ATOM 4107 N HIS C 226 5.508 39.624 2.983 1.00 33.74 N
+ATOM 4108 CA HIS C 226 6.846 40.004 2.525 1.00 36.86 C
+ATOM 4109 C HIS C 226 7.022 39.693 1.039 1.00 35.38 C
+ATOM 4110 O HIS C 226 8.102 39.347 0.574 1.00 36.84 O
+ATOM 4111 CB HIS C 226 7.899 39.280 3.367 1.00 37.65 C
+ATOM 4112 CG HIS C 226 7.687 39.446 4.836 1.00 42.44 C
+ATOM 4113 ND1 HIS C 226 7.784 40.669 5.466 1.00 44.09 N
+ATOM 4114 CD2 HIS C 226 7.300 38.562 5.787 1.00 44.95 C
+ATOM 4115 CE1 HIS C 226 7.462 40.532 6.740 1.00 44.54 C
+ATOM 4116 NE2 HIS C 226 7.163 39.263 6.961 1.00 44.82 N
+ATOM 4117 N LEU C 227 5.928 39.847 0.310 1.00 34.76 N
+ATOM 4118 CA LEU C 227 5.869 39.619 -1.122 1.00 33.14 C
+ATOM 4119 C LEU C 227 4.746 40.545 -1.574 1.00 34.22 C
+ATOM 4120 O LEU C 227 3.753 40.696 -0.863 1.00 33.32 O
+ATOM 4121 CB LEU C 227 5.470 38.166 -1.401 1.00 33.37 C
+ATOM 4122 CG LEU C 227 5.525 37.725 -2.862 1.00 32.95 C
+ATOM 4123 CD1 LEU C 227 6.965 37.707 -3.311 1.00 33.02 C
+ATOM 4124 CD2 LEU C 227 4.914 36.355 -3.020 1.00 33.95 C
+ATOM 4125 N PRO C 228 4.885 41.193 -2.741 1.00 34.25 N
+ATOM 4126 CA PRO C 228 3.770 42.064 -3.128 1.00 33.12 C
+ATOM 4127 C PRO C 228 2.469 41.291 -3.343 1.00 33.90 C
+ATOM 4128 O PRO C 228 2.440 40.245 -3.996 1.00 32.16 O
+ATOM 4129 CB PRO C 228 4.275 42.757 -4.403 1.00 33.40 C
+ATOM 4130 CG PRO C 228 5.387 41.881 -4.894 1.00 33.83 C
+ATOM 4131 CD PRO C 228 6.037 41.354 -3.646 1.00 34.37 C
+ATOM 4132 N MET C 229 1.398 41.803 -2.753 1.00 34.82 N
+ATOM 4133 CA MET C 229 0.083 41.188 -2.863 1.00 36.56 C
+ATOM 4134 C MET C 229 -0.864 42.288 -3.302 1.00 35.75 C
+ATOM 4135 O MET C 229 -0.819 43.400 -2.768 1.00 33.94 O
+ATOM 4136 CB MET C 229 -0.387 40.661 -1.504 1.00 38.34 C
+ATOM 4137 CG MET C 229 0.496 39.600 -0.876 1.00 42.19 C
+ATOM 4138 SD MET C 229 0.159 37.945 -1.502 1.00 48.12 S
+ATOM 4139 CE MET C 229 -1.616 37.760 -1.035 1.00 36.62 C
+ATOM 4140 N PHE C 230 -1.718 41.996 -4.272 1.00 35.14 N
+ATOM 4141 CA PHE C 230 -2.656 43.013 -4.702 1.00 38.64 C
+ATOM 4142 C PHE C 230 -4.067 42.503 -4.859 1.00 36.18 C
+ATOM 4143 O PHE C 230 -4.295 41.373 -5.278 1.00 35.90 O
+ATOM 4144 CB PHE C 230 -2.189 43.694 -5.994 1.00 39.81 C
+ATOM 4145 CG PHE C 230 -1.929 42.755 -7.130 1.00 44.46 C
+ATOM 4146 CD1 PHE C 230 -0.783 41.971 -7.155 1.00 47.51 C
+ATOM 4147 CD2 PHE C 230 -2.808 42.694 -8.211 1.00 46.23 C
+ATOM 4148 CE1 PHE C 230 -0.507 41.136 -8.250 1.00 48.52 C
+ATOM 4149 CE2 PHE C 230 -2.543 41.865 -9.311 1.00 47.43 C
+ATOM 4150 CZ PHE C 230 -1.391 41.088 -9.328 1.00 48.13 C
+ATOM 4151 N GLU C 231 -5.015 43.351 -4.492 1.00 35.76 N
+ATOM 4152 CA GLU C 231 -6.420 43.019 -4.595 1.00 36.00 C
+ATOM 4153 C GLU C 231 -6.826 43.127 -6.061 1.00 35.64 C
+ATOM 4154 O GLU C 231 -6.392 44.028 -6.768 1.00 35.56 O
+ATOM 4155 CB GLU C 231 -7.237 43.985 -3.745 1.00 36.14 C
+ATOM 4156 CG GLU C 231 -8.725 43.692 -3.723 1.00 43.14 C
+ATOM 4157 CD GLU C 231 -9.499 44.703 -2.896 1.00 46.97 C
+ATOM 4158 OE1 GLU C 231 -10.745 44.635 -2.882 1.00 51.51 O
+ATOM 4159 OE2 GLU C 231 -8.862 45.567 -2.255 1.00 52.10 O
+ATOM 4160 N GLN C 232 -7.649 42.194 -6.514 1.00 36.29 N
+ATOM 4161 CA GLN C 232 -8.114 42.186 -7.891 1.00 39.20 C
+ATOM 4162 C GLN C 232 -9.622 42.019 -7.949 1.00 38.79 C
+ATOM 4163 O GLN C 232 -10.195 41.221 -7.213 1.00 38.82 O
+ATOM 4164 CB GLN C 232 -7.456 41.045 -8.670 1.00 42.33 C
+ATOM 4165 CG GLN C 232 -6.101 41.393 -9.266 1.00 51.15 C
+ATOM 4166 CD GLN C 232 -6.185 41.717 -10.747 1.00 52.96 C
+ATOM 4167 OE1 GLN C 232 -5.210 42.150 -11.353 1.00 58.04 O
+ATOM 4168 NE2 GLN C 232 -7.355 41.501 -11.336 1.00 57.01 N
+ATOM 4169 N GLN C 233 -10.261 42.785 -8.822 1.00 39.40 N
+ATOM 4170 CA GLN C 233 -11.702 42.697 -8.998 1.00 38.36 C
+ATOM 4171 C GLN C 233 -11.971 41.729 -10.137 1.00 37.56 C
+ATOM 4172 O GLN C 233 -11.124 41.506 -11.005 1.00 36.60 O
+ATOM 4173 CB GLN C 233 -12.284 44.055 -9.360 1.00 41.26 C
+ATOM 4174 CG GLN C 233 -12.114 45.120 -8.304 1.00 47.51 C
+ATOM 4175 CD GLN C 233 -12.449 46.495 -8.845 1.00 51.94 C
+ATOM 4176 OE1 GLN C 233 -13.528 46.708 -9.398 1.00 55.29 O
+ATOM 4177 NE2 GLN C 233 -11.521 47.436 -8.697 1.00 55.17 N
+ATOM 4178 N ALA C 234 -13.154 41.144 -10.136 1.00 35.72 N
+ATOM 4179 CA ALA C 234 -13.499 40.220 -11.188 1.00 34.43 C
+ATOM 4180 C ALA C 234 -15.003 40.059 -11.243 1.00 34.65 C
+ATOM 4181 O ALA C 234 -15.719 40.417 -10.304 1.00 34.94 O
+ATOM 4182 CB ALA C 234 -12.823 38.868 -10.947 1.00 32.88 C
+ATOM 4183 N GLN C 235 -15.469 39.539 -12.366 1.00 36.34 N
+ATOM 4184 CA GLN C 235 -16.881 39.279 -12.578 1.00 39.49 C
+ATOM 4185 C GLN C 235 -17.004 37.960 -13.302 1.00 38.66 C
+ATOM 4186 O GLN C 235 -16.374 37.742 -14.332 1.00 40.32 O
+ATOM 4187 CB GLN C 235 -17.535 40.390 -13.400 1.00 41.51 C
+ATOM 4188 CG GLN C 235 -18.141 41.492 -12.546 1.00 44.71 C
+ATOM 4189 CD GLN C 235 -18.898 42.513 -13.367 1.00 48.50 C
+ATOM 4190 OE1 GLN C 235 -18.306 43.435 -13.944 1.00 48.45 O
+ATOM 4191 NE2 GLN C 235 -20.220 42.348 -13.438 1.00 48.88 N
+ATOM 4192 N TYR C 236 -17.807 37.076 -12.734 1.00 39.01 N
+ATOM 4193 CA TYR C 236 -18.046 35.763 -13.288 1.00 36.38 C
+ATOM 4194 C TYR C 236 -19.554 35.626 -13.452 1.00 38.50 C
+ATOM 4195 O TYR C 236 -20.293 35.599 -12.463 1.00 37.86 O
+ATOM 4196 CB TYR C 236 -17.509 34.706 -12.322 1.00 35.47 C
+ATOM 4197 CG TYR C 236 -17.919 33.301 -12.660 1.00 34.21 C
+ATOM 4198 CD1 TYR C 236 -18.836 32.615 -11.869 1.00 32.76 C
+ATOM 4199 CD2 TYR C 236 -17.384 32.651 -13.771 1.00 34.19 C
+ATOM 4200 CE1 TYR C 236 -19.209 31.306 -12.174 1.00 35.78 C
+ATOM 4201 CE2 TYR C 236 -17.747 31.348 -14.087 1.00 36.00 C
+ATOM 4202 CZ TYR C 236 -18.655 30.679 -13.284 1.00 38.31 C
+ATOM 4203 OH TYR C 236 -18.978 29.369 -13.574 1.00 41.75 O
+ATOM 4204 N LYS C 237 -20.003 35.550 -14.703 1.00 41.68 N
+ATOM 4205 CA LYS C 237 -21.425 35.434 -15.017 1.00 43.06 C
+ATOM 4206 C LYS C 237 -22.233 36.490 -14.267 1.00 43.63 C
+ATOM 4207 O LYS C 237 -23.196 36.163 -13.568 1.00 43.50 O
+ATOM 4208 CB LYS C 237 -21.948 34.045 -14.645 1.00 44.41 C
+ATOM 4209 CG LYS C 237 -21.296 32.891 -15.395 1.00 49.95 C
+ATOM 4210 CD LYS C 237 -22.018 31.580 -15.091 1.00 53.23 C
+ATOM 4211 CE LYS C 237 -21.261 30.370 -15.621 1.00 55.63 C
+ATOM 4212 NZ LYS C 237 -21.030 30.435 -17.096 1.00 58.49 N
+ATOM 4213 N GLU C 238 -21.834 37.753 -14.403 1.00 43.79 N
+ATOM 4214 CA GLU C 238 -22.528 38.856 -13.730 1.00 45.92 C
+ATOM 4215 C GLU C 238 -22.264 38.976 -12.221 1.00 42.65 C
+ATOM 4216 O GLU C 238 -22.690 39.940 -11.596 1.00 41.74 O
+ATOM 4217 CB GLU C 238 -24.040 38.757 -13.956 1.00 50.38 C
+ATOM 4218 CG GLU C 238 -24.568 39.605 -15.097 1.00 60.42 C
+ATOM 4219 CD GLU C 238 -26.086 39.755 -15.054 1.00 65.07 C
+ATOM 4220 OE1 GLU C 238 -26.625 40.594 -15.811 1.00 67.48 O
+ATOM 4221 OE2 GLU C 238 -26.740 39.033 -14.263 1.00 67.95 O
+ATOM 4222 N SER C 239 -21.587 37.996 -11.632 1.00 39.61 N
+ATOM 4223 CA SER C 239 -21.279 38.053 -10.210 1.00 37.14 C
+ATOM 4224 C SER C 239 -19.931 38.714 -9.954 1.00 34.13 C
+ATOM 4225 O SER C 239 -18.887 38.206 -10.362 1.00 32.57 O
+ATOM 4226 CB SER C 239 -21.277 36.650 -9.588 1.00 38.73 C
+ATOM 4227 OG SER C 239 -22.584 36.269 -9.195 1.00 43.17 O
+ATOM 4228 N PHE C 240 -19.967 39.852 -9.272 1.00 32.13 N
+ATOM 4229 CA PHE C 240 -18.758 40.590 -8.927 1.00 30.12 C
+ATOM 4230 C PHE C 240 -18.119 39.976 -7.687 1.00 28.66 C
+ATOM 4231 O PHE C 240 -18.820 39.449 -6.831 1.00 26.11 O
+ATOM 4232 CB PHE C 240 -19.112 42.042 -8.625 1.00 28.20 C
+ATOM 4233 CG PHE C 240 -17.976 42.838 -8.053 1.00 32.57 C
+ATOM 4234 CD1 PHE C 240 -17.028 43.429 -8.887 1.00 32.54 C
+ATOM 4235 CD2 PHE C 240 -17.851 43.004 -6.676 1.00 31.65 C
+ATOM 4236 CE1 PHE C 240 -15.977 44.177 -8.355 1.00 28.95 C
+ATOM 4237 CE2 PHE C 240 -16.800 43.751 -6.140 1.00 33.70 C
+ATOM 4238 CZ PHE C 240 -15.865 44.338 -6.983 1.00 31.44 C
+ATOM 4239 N PHE C 241 -16.792 40.030 -7.603 1.00 29.69 N
+ATOM 4240 CA PHE C 241 -16.080 39.528 -6.434 1.00 29.62 C
+ATOM 4241 C PHE C 241 -14.645 40.024 -6.438 1.00 31.03 C
+ATOM 4242 O PHE C 241 -14.140 40.464 -7.471 1.00 31.44 O
+ATOM 4243 CB PHE C 241 -16.144 37.987 -6.357 1.00 30.42 C
+ATOM 4244 CG PHE C 241 -15.340 37.264 -7.415 1.00 33.56 C
+ATOM 4245 CD1 PHE C 241 -14.018 36.877 -7.166 1.00 31.54 C
+ATOM 4246 CD2 PHE C 241 -15.914 36.932 -8.642 1.00 33.06 C
+ATOM 4247 CE1 PHE C 241 -13.283 36.167 -8.121 1.00 32.84 C
+ATOM 4248 CE2 PHE C 241 -15.188 36.222 -9.610 1.00 33.45 C
+ATOM 4249 CZ PHE C 241 -13.871 35.838 -9.349 1.00 33.61 C
+ATOM 4250 N THR C 242 -14.012 40.008 -5.270 1.00 31.70 N
+ATOM 4251 CA THR C 242 -12.624 40.423 -5.146 1.00 34.00 C
+ATOM 4252 C THR C 242 -11.793 39.233 -4.649 1.00 33.86 C
+ATOM 4253 O THR C 242 -12.310 38.326 -3.988 1.00 31.41 O
+ATOM 4254 CB THR C 242 -12.455 41.615 -4.159 1.00 38.26 C
+ATOM 4255 OG1 THR C 242 -12.749 41.199 -2.822 1.00 38.95 O
+ATOM 4256 CG2 THR C 242 -13.392 42.744 -4.529 1.00 44.01 C
+ATOM 4257 N HIS C 243 -10.513 39.228 -5.005 1.00 33.30 N
+ATOM 4258 CA HIS C 243 -9.591 38.174 -4.591 1.00 31.98 C
+ATOM 4259 C HIS C 243 -8.208 38.797 -4.568 1.00 30.83 C
+ATOM 4260 O HIS C 243 -8.018 39.906 -5.080 1.00 29.89 O
+ATOM 4261 CB HIS C 243 -9.654 36.959 -5.546 1.00 30.59 C
+ATOM 4262 CG HIS C 243 -9.302 37.275 -6.964 1.00 33.51 C
+ATOM 4263 ND1 HIS C 243 -8.029 37.122 -7.468 1.00 32.14 N
+ATOM 4264 CD2 HIS C 243 -10.047 37.786 -7.975 1.00 34.80 C
+ATOM 4265 CE1 HIS C 243 -8.003 37.528 -8.725 1.00 32.85 C
+ATOM 4266 NE2 HIS C 243 -9.215 37.936 -9.058 1.00 32.81 N
+ATOM 4267 N PHE C 244 -7.249 38.097 -3.969 1.00 30.24 N
+ATOM 4268 CA PHE C 244 -5.900 38.624 -3.850 1.00 30.07 C
+ATOM 4269 C PHE C 244 -4.850 37.784 -4.545 1.00 30.60 C
+ATOM 4270 O PHE C 244 -4.837 36.559 -4.417 1.00 29.89 O
+ATOM 4271 CB PHE C 244 -5.556 38.784 -2.375 1.00 31.23 C
+ATOM 4272 CG PHE C 244 -6.533 39.641 -1.634 1.00 33.58 C
+ATOM 4273 CD1 PHE C 244 -7.709 39.100 -1.131 1.00 34.20 C
+ATOM 4274 CD2 PHE C 244 -6.317 41.012 -1.509 1.00 35.55 C
+ATOM 4275 CE1 PHE C 244 -8.660 39.911 -0.520 1.00 34.76 C
+ATOM 4276 CE2 PHE C 244 -7.265 41.830 -0.899 1.00 35.33 C
+ATOM 4277 CZ PHE C 244 -8.440 41.274 -0.405 1.00 34.20 C
+ATOM 4278 N VAL C 245 -3.961 38.438 -5.286 1.00 28.24 N
+ATOM 4279 CA VAL C 245 -2.940 37.684 -5.979 1.00 30.87 C
+ATOM 4280 C VAL C 245 -1.507 38.008 -5.546 1.00 31.56 C
+ATOM 4281 O VAL C 245 -1.095 39.167 -5.473 1.00 31.50 O
+ATOM 4282 CB VAL C 245 -3.111 37.787 -7.545 1.00 31.66 C
+ATOM 4283 CG1 VAL C 245 -4.150 38.821 -7.907 1.00 34.41 C
+ATOM 4284 CG2 VAL C 245 -1.791 38.088 -8.210 1.00 31.79 C
+ATOM 4285 N PRO C 246 -0.741 36.962 -5.212 1.00 30.33 N
+ATOM 4286 CA PRO C 246 0.655 37.105 -4.785 1.00 31.64 C
+ATOM 4287 C PRO C 246 1.495 37.304 -6.051 1.00 33.13 C
+ATOM 4288 O PRO C 246 1.328 36.586 -7.033 1.00 32.87 O
+ATOM 4289 CB PRO C 246 0.939 35.780 -4.075 1.00 31.48 C
+ATOM 4290 CG PRO C 246 0.109 34.795 -4.865 1.00 31.16 C
+ATOM 4291 CD PRO C 246 -1.185 35.555 -5.176 1.00 27.97 C
+ATOM 4292 N LEU C 247 2.384 38.287 -6.030 1.00 34.35 N
+ATOM 4293 CA LEU C 247 3.204 38.588 -7.194 1.00 37.50 C
+ATOM 4294 C LEU C 247 4.573 37.910 -7.166 1.00 37.38 C
+ATOM 4295 O LEU C 247 5.546 38.489 -6.680 1.00 37.94 O
+ATOM 4296 CB LEU C 247 3.368 40.110 -7.303 1.00 39.63 C
+ATOM 4297 CG LEU C 247 3.730 40.745 -8.647 1.00 44.23 C
+ATOM 4298 CD1 LEU C 247 5.169 40.441 -8.982 1.00 48.37 C
+ATOM 4299 CD2 LEU C 247 2.795 40.239 -9.728 1.00 43.97 C
+ATOM 4300 N TYR C 248 4.646 36.685 -7.683 1.00 36.01 N
+ATOM 4301 CA TYR C 248 5.917 35.961 -7.724 1.00 36.63 C
+ATOM 4302 C TYR C 248 6.819 36.623 -8.744 1.00 37.68 C
+ATOM 4303 O TYR C 248 6.379 36.965 -9.837 1.00 39.91 O
+ATOM 4304 CB TYR C 248 5.717 34.505 -8.130 1.00 33.75 C
+ATOM 4305 CG TYR C 248 4.869 33.717 -7.176 1.00 32.99 C
+ATOM 4306 CD1 TYR C 248 3.676 33.137 -7.604 1.00 31.06 C
+ATOM 4307 CD2 TYR C 248 5.262 33.534 -5.847 1.00 31.92 C
+ATOM 4308 CE1 TYR C 248 2.899 32.392 -6.743 1.00 32.38 C
+ATOM 4309 CE2 TYR C 248 4.486 32.785 -4.968 1.00 32.66 C
+ATOM 4310 CZ TYR C 248 3.306 32.217 -5.429 1.00 32.85 C
+ATOM 4311 OH TYR C 248 2.535 31.454 -4.598 1.00 35.24 O
+ATOM 4312 N LYS C 249 8.083 36.791 -8.387 1.00 38.77 N
+ATOM 4313 CA LYS C 249 9.042 37.423 -9.269 1.00 41.30 C
+ATOM 4314 C LYS C 249 9.038 36.783 -10.662 1.00 42.43 C
+ATOM 4315 O LYS C 249 9.195 37.473 -11.666 1.00 43.62 O
+ATOM 4316 CB LYS C 249 10.433 37.343 -8.640 1.00 44.09 C
+ATOM 4317 CG LYS C 249 11.429 38.330 -9.203 1.00 49.41 C
+ATOM 4318 CD LYS C 249 12.772 38.217 -8.494 1.00 54.67 C
+ATOM 4319 CE LYS C 249 12.643 38.495 -6.998 1.00 57.69 C
+ATOM 4320 NZ LYS C 249 13.969 38.448 -6.308 1.00 60.80 N
+ATOM 4321 N THR C 250 8.833 35.470 -10.719 1.00 41.04 N
+ATOM 4322 CA THR C 250 8.816 34.745 -11.988 1.00 41.83 C
+ATOM 4323 C THR C 250 7.584 35.000 -12.871 1.00 43.75 C
+ATOM 4324 O THR C 250 7.578 34.646 -14.054 1.00 41.53 O
+ATOM 4325 CB THR C 250 8.932 33.222 -11.753 1.00 40.73 C
+ATOM 4326 OG1 THR C 250 8.022 32.832 -10.717 1.00 38.49 O
+ATOM 4327 CG2 THR C 250 10.354 32.841 -11.363 1.00 36.43 C
+ATOM 4328 N LEU C 251 6.536 35.589 -12.301 1.00 45.22 N
+ATOM 4329 CA LEU C 251 5.337 35.879 -13.083 1.00 46.90 C
+ATOM 4330 C LEU C 251 5.662 37.018 -14.044 1.00 49.10 C
+ATOM 4331 O LEU C 251 5.136 37.079 -15.154 1.00 51.41 O
+ATOM 4332 CB LEU C 251 4.173 36.280 -12.169 1.00 44.77 C
+ATOM 4333 CG LEU C 251 3.496 35.154 -11.375 1.00 45.07 C
+ATOM 4334 CD1 LEU C 251 2.566 35.730 -10.311 1.00 38.42 C
+ATOM 4335 CD2 LEU C 251 2.735 34.253 -12.332 1.00 43.24 C
+ATOM 4336 N LEU C 252 6.545 37.908 -13.607 1.00 51.44 N
+ATOM 4337 CA LEU C 252 6.972 39.054 -14.400 1.00 53.87 C
+ATOM 4338 C LEU C 252 7.736 38.627 -15.651 1.00 55.23 C
+ATOM 4339 O LEU C 252 7.325 39.037 -16.757 0.00 55.44 O
+ATOM 4340 CB LEU C 252 7.845 39.973 -13.541 1.00 53.81 C
+ATOM 4341 CG LEU C 252 7.135 41.059 -12.718 1.00 55.90 C
+ATOM 4342 CD1 LEU C 252 5.804 40.557 -12.189 1.00 55.94 C
+ATOM 4343 CD2 LEU C 252 8.047 41.499 -11.580 1.00 55.82 C
+TER 4344 LEU C 252
+ATOM 4345 N SER B 5 37.342 21.962 18.520 1.00 73.14 N
+ATOM 4346 CA SER B 5 38.282 21.216 17.637 1.00 73.31 C
+ATOM 4347 C SER B 5 38.216 19.716 17.919 1.00 73.52 C
+ATOM 4348 O SER B 5 38.547 19.261 19.015 1.00 73.42 O
+ATOM 4349 CB SER B 5 39.709 21.723 17.847 1.00 73.31 C
+ATOM 4350 OG SER B 5 40.624 21.025 17.023 1.00 73.48 O
+ATOM 4351 N TYR B 6 37.791 18.956 16.915 1.00 74.08 N
+ATOM 4352 CA TYR B 6 37.657 17.508 17.038 1.00 74.03 C
+ATOM 4353 C TYR B 6 38.907 16.817 17.587 1.00 74.45 C
+ATOM 4354 O TYR B 6 38.825 16.069 18.563 1.00 74.32 O
+ATOM 4355 CB TYR B 6 37.277 16.902 15.681 1.00 72.87 C
+ATOM 4356 CG TYR B 6 37.054 15.408 15.724 1.00 72.29 C
+ATOM 4357 CD1 TYR B 6 36.045 14.856 16.515 1.00 71.71 C
+ATOM 4358 CD2 TYR B 6 37.865 14.543 14.990 1.00 72.33 C
+ATOM 4359 CE1 TYR B 6 35.852 13.480 16.575 1.00 71.28 C
+ATOM 4360 CE2 TYR B 6 37.679 13.163 15.042 1.00 71.42 C
+ATOM 4361 CZ TYR B 6 36.674 12.640 15.836 1.00 71.00 C
+ATOM 4362 OH TYR B 6 36.493 11.280 15.893 1.00 70.50 O
+ATOM 4363 N PRO B 7 40.078 17.052 16.966 1.00 75.44 N
+ATOM 4364 CA PRO B 7 41.331 16.434 17.421 1.00 75.49 C
+ATOM 4365 C PRO B 7 41.619 16.662 18.907 1.00 74.90 C
+ATOM 4366 O PRO B 7 42.052 15.751 19.610 1.00 74.15 O
+ATOM 4367 CB PRO B 7 42.379 17.088 16.525 1.00 76.10 C
+ATOM 4368 CG PRO B 7 41.625 17.304 15.248 1.00 75.95 C
+ATOM 4369 CD PRO B 7 40.311 17.855 15.750 1.00 75.80 C
+ATOM 4370 N LYS B 8 41.378 17.881 19.380 1.00 74.94 N
+ATOM 4371 CA LYS B 8 41.622 18.206 20.780 1.00 74.69 C
+ATOM 4372 C LYS B 8 40.779 17.326 21.689 1.00 73.47 C
+ATOM 4373 O LYS B 8 41.266 16.819 22.700 1.00 73.68 O
+ATOM 4374 CB LYS B 8 41.305 19.679 21.051 1.00 75.96 C
+ATOM 4375 CG LYS B 8 42.080 20.643 20.167 1.00 76.85 C
+ATOM 4376 CD LYS B 8 41.840 22.091 20.562 1.00 77.26 C
+ATOM 4377 CE LYS B 8 42.571 23.034 19.619 1.00 77.88 C
+ATOM 4378 NZ LYS B 8 44.026 22.708 19.533 1.00 78.39 N
+ATOM 4379 N ILE B 9 39.513 17.149 21.322 1.00 72.32 N
+ATOM 4380 CA ILE B 9 38.594 16.328 22.101 1.00 69.38 C
+ATOM 4381 C ILE B 9 39.122 14.903 22.213 1.00 67.89 C
+ATOM 4382 O ILE B 9 39.177 14.345 23.307 1.00 66.50 O
+ATOM 4383 CB ILE B 9 37.192 16.287 21.458 1.00 69.64 C
+ATOM 4384 CG1 ILE B 9 36.673 17.711 21.240 1.00 69.31 C
+ATOM 4385 CG2 ILE B 9 36.232 15.514 22.356 1.00 67.88 C
+ATOM 4386 CD1 ILE B 9 35.323 17.778 20.556 0.00 69.42 C
+ATOM 4387 N LEU B 10 39.512 14.319 21.082 1.00 67.47 N
+ATOM 4388 CA LEU B 10 40.038 12.956 21.075 1.00 68.47 C
+ATOM 4389 C LEU B 10 41.267 12.798 21.972 1.00 69.08 C
+ATOM 4390 O LEU B 10 41.410 11.785 22.655 1.00 69.00 O
+ATOM 4391 CB LEU B 10 40.380 12.519 19.649 1.00 67.72 C
+ATOM 4392 CG LEU B 10 39.202 12.323 18.693 1.00 67.34 C
+ATOM 4393 CD1 LEU B 10 39.729 11.816 17.366 1.00 67.72 C
+ATOM 4394 CD2 LEU B 10 38.207 11.330 19.270 1.00 66.83 C
+ATOM 4395 N PHE B 11 42.154 13.791 21.963 1.00 70.03 N
+ATOM 4396 CA PHE B 11 43.350 13.753 22.805 1.00 70.86 C
+ATOM 4397 C PHE B 11 42.923 13.753 24.263 1.00 69.13 C
+ATOM 4398 O PHE B 11 43.327 12.892 25.044 1.00 69.15 O
+ATOM 4399 CB PHE B 11 44.236 14.977 22.552 1.00 74.81 C
+ATOM 4400 CG PHE B 11 45.261 14.782 21.468 1.00 78.57 C
+ATOM 4401 CD1 PHE B 11 44.875 14.458 20.168 1.00 80.53 C
+ATOM 4402 CD2 PHE B 11 46.617 14.944 21.745 1.00 80.55 C
+ATOM 4403 CE1 PHE B 11 45.829 14.301 19.154 1.00 82.19 C
+ATOM 4404 CE2 PHE B 11 47.580 14.790 20.741 1.00 82.20 C
+ATOM 4405 CZ PHE B 11 47.185 14.469 19.443 1.00 82.29 C
+ATOM 4406 N GLY B 12 42.101 14.733 24.621 1.00 67.23 N
+ATOM 4407 CA GLY B 12 41.625 14.838 25.986 1.00 65.83 C
+ATOM 4408 C GLY B 12 40.990 13.552 26.473 1.00 65.14 C
+ATOM 4409 O GLY B 12 41.204 13.137 27.613 1.00 64.79 O
+ATOM 4410 N LEU B 13 40.204 12.918 25.607 1.00 64.20 N
+ATOM 4411 CA LEU B 13 39.534 11.674 25.956 1.00 62.68 C
+ATOM 4412 C LEU B 13 40.526 10.535 26.124 1.00 62.28 C
+ATOM 4413 O LEU B 13 40.450 9.776 27.090 1.00 61.74 O
+ATOM 4414 CB LEU B 13 38.495 11.312 24.889 1.00 60.98 C
+ATOM 4415 CG LEU B 13 37.197 12.126 24.915 1.00 58.60 C
+ATOM 4416 CD1 LEU B 13 36.357 11.776 23.709 1.00 58.16 C
+ATOM 4417 CD2 LEU B 13 36.431 11.844 26.198 1.00 57.39 C
+ATOM 4418 N THR B 14 41.458 10.421 25.184 1.00 63.06 N
+ATOM 4419 CA THR B 14 42.470 9.370 25.232 1.00 63.74 C
+ATOM 4420 C THR B 14 43.326 9.519 26.483 1.00 64.58 C
+ATOM 4421 O THR B 14 43.708 8.532 27.115 1.00 64.87 O
+ATOM 4422 CB THR B 14 43.388 9.426 24.009 1.00 62.70 C
+ATOM 4423 OG1 THR B 14 42.600 9.339 22.817 1.00 62.27 O
+ATOM 4424 CG2 THR B 14 44.377 8.271 24.040 1.00 63.82 C
+ATOM 4425 N LEU B 15 43.620 10.764 26.833 1.00 65.14 N
+ATOM 4426 CA LEU B 15 44.422 11.060 28.008 1.00 65.77 C
+ATOM 4427 C LEU B 15 43.647 10.605 29.237 1.00 64.91 C
+ATOM 4428 O LEU B 15 44.175 9.909 30.105 1.00 65.50 O
+ATOM 4429 CB LEU B 15 44.690 12.565 28.080 1.00 67.81 C
+ATOM 4430 CG LEU B 15 45.918 13.043 28.861 1.00 69.20 C
+ATOM 4431 CD1 LEU B 15 46.011 14.557 28.744 1.00 69.99 C
+ATOM 4432 CD2 LEU B 15 45.827 12.617 30.318 1.00 69.48 C
+ATOM 4433 N LEU B 16 42.382 11.007 29.295 1.00 64.17 N
+ATOM 4434 CA LEU B 16 41.497 10.656 30.397 1.00 62.74 C
+ATOM 4435 C LEU B 16 41.389 9.139 30.531 1.00 62.12 C
+ATOM 4436 O LEU B 16 41.303 8.597 31.635 1.00 60.66 O
+ATOM 4437 CB LEU B 16 40.112 11.244 30.144 1.00 62.89 C
+ATOM 4438 CG LEU B 16 39.050 10.984 31.209 1.00 62.62 C
+ATOM 4439 CD1 LEU B 16 39.420 11.719 32.490 1.00 61.01 C
+ATOM 4440 CD2 LEU B 16 37.697 11.447 30.689 1.00 62.20 C
+ATOM 4441 N LEU B 17 41.383 8.457 29.394 1.00 61.39 N
+ATOM 4442 CA LEU B 17 41.287 7.010 29.394 1.00 61.22 C
+ATOM 4443 C LEU B 17 42.489 6.457 30.149 1.00 62.61 C
+ATOM 4444 O LEU B 17 42.344 5.602 31.019 1.00 62.40 O
+ATOM 4445 CB LEU B 17 41.249 6.485 27.951 1.00 58.28 C
+ATOM 4446 CG LEU B 17 41.112 4.975 27.727 1.00 56.38 C
+ATOM 4447 CD1 LEU B 17 40.610 4.706 26.325 1.00 54.45 C
+ATOM 4448 CD2 LEU B 17 42.450 4.288 27.964 1.00 56.15 C
+ATOM 4449 N VAL B 18 43.674 6.968 29.829 1.00 65.16 N
+ATOM 4450 CA VAL B 18 44.902 6.516 30.478 1.00 66.54 C
+ATOM 4451 C VAL B 18 44.966 6.897 31.957 1.00 66.98 C
+ATOM 4452 O VAL B 18 45.362 6.085 32.794 1.00 67.09 O
+ATOM 4453 CB VAL B 18 46.146 7.071 29.758 1.00 67.38 C
+ATOM 4454 CG1 VAL B 18 47.407 6.555 30.435 1.00 68.29 C
+ATOM 4455 CG2 VAL B 18 46.123 6.657 28.286 1.00 66.68 C
+ATOM 4456 N ILE B 19 44.583 8.127 32.284 1.00 67.43 N
+ATOM 4457 CA ILE B 19 44.597 8.551 33.677 1.00 68.17 C
+ATOM 4458 C ILE B 19 43.723 7.587 34.471 1.00 69.32 C
+ATOM 4459 O ILE B 19 44.053 7.209 35.596 1.00 70.60 O
+ATOM 4460 CB ILE B 19 44.036 9.981 33.857 1.00 69.01 C
+ATOM 4461 CG1 ILE B 19 44.946 10.998 33.165 1.00 68.71 C
+ATOM 4462 CG2 ILE B 19 43.912 10.307 35.346 1.00 68.23 C
+ATOM 4463 CD1 ILE B 19 44.481 12.435 33.314 0.00 68.99 C
+ATOM 4464 N THR B 20 42.608 7.187 33.871 1.00 68.92 N
+ATOM 4465 CA THR B 20 41.680 6.264 34.515 1.00 68.10 C
+ATOM 4466 C THR B 20 42.307 4.877 34.671 1.00 67.83 C
+ATOM 4467 O THR B 20 42.042 4.172 35.645 1.00 65.75 O
+ATOM 4468 CB THR B 20 40.371 6.145 33.696 1.00 67.91 C
+ATOM 4469 OG1 THR B 20 39.776 7.442 33.557 1.00 67.16 O
+ATOM 4470 CG2 THR B 20 39.381 5.219 34.393 1.00 67.78 C
+ATOM 4471 N ALA B 21 43.139 4.493 33.707 1.00 68.67 N
+ATOM 4472 CA ALA B 21 43.800 3.193 33.735 1.00 70.57 C
+ATOM 4473 C ALA B 21 44.788 3.108 34.894 1.00 71.94 C
+ATOM 4474 O ALA B 21 44.866 2.090 35.583 1.00 71.70 O
+ATOM 4475 CB ALA B 21 44.518 2.944 32.417 1.00 70.26 C
+ATOM 4476 N VAL B 22 45.542 4.184 35.102 1.00 72.91 N
+ATOM 4477 CA VAL B 22 46.520 4.233 36.182 1.00 73.57 C
+ATOM 4478 C VAL B 22 45.830 4.248 37.540 1.00 74.46 C
+ATOM 4479 O VAL B 22 46.156 3.450 38.418 1.00 75.58 O
+ATOM 4480 CB VAL B 22 47.413 5.474 36.061 1.00 73.79 C
+ATOM 4481 CG1 VAL B 22 48.337 5.568 37.266 1.00 73.48 C
+ATOM 4482 CG2 VAL B 22 48.217 5.402 34.767 1.00 72.51 C
+ATOM 4483 N ILE B 23 44.879 5.158 37.718 1.00 74.87 N
+ATOM 4484 CA ILE B 23 44.148 5.229 38.978 1.00 75.40 C
+ATOM 4485 C ILE B 23 43.575 3.843 39.254 1.00 75.74 C
+ATOM 4486 O ILE B 23 43.277 3.490 40.395 1.00 76.69 O
+ATOM 4487 CB ILE B 23 42.987 6.251 38.901 1.00 75.27 C
+ATOM 4488 CG1 ILE B 23 43.546 7.659 38.685 1.00 75.90 C
+ATOM 4489 CG2 ILE B 23 42.162 6.207 40.178 1.00 75.31 C
+ATOM 4490 CD1 ILE B 23 42.483 8.729 38.540 0.00 75.79 C
+ATOM 4491 N SER B 24 43.435 3.059 38.190 1.00 75.60 N
+ATOM 4492 CA SER B 24 42.899 1.712 38.286 1.00 75.68 C
+ATOM 4493 C SER B 24 43.881 0.796 39.010 1.00 75.69 C
+ATOM 4494 O SER B 24 43.478 -0.162 39.673 1.00 75.37 O
+ATOM 4495 CB SER B 24 42.608 1.172 36.881 1.00 75.09 C
+ATOM 4496 OG SER B 24 42.007 -0.109 36.932 1.00 77.23 O
+ATOM 4497 N LEU B 25 45.169 1.100 38.881 1.00 75.55 N
+ATOM 4498 CA LEU B 25 46.217 0.309 39.518 1.00 75.30 C
+ATOM 4499 C LEU B 25 46.346 0.626 41.004 1.00 75.62 C
+ATOM 4500 O LEU B 25 46.998 -0.105 41.743 1.00 76.19 O
+ATOM 4501 CB LEU B 25 47.560 0.551 38.821 1.00 73.74 C
+ATOM 4502 CG LEU B 25 47.643 0.115 37.354 1.00 73.40 C
+ATOM 4503 CD1 LEU B 25 48.997 0.495 36.784 1.00 72.71 C
+ATOM 4504 CD2 LEU B 25 47.419 -1.388 37.244 1.00 71.59 C
+ATOM 4505 N GLY B 26 45.717 1.714 41.437 1.00 75.89 N
+ATOM 4506 CA GLY B 26 45.779 2.097 42.834 1.00 75.22 C
+ATOM 4507 C GLY B 26 44.605 1.580 43.647 1.00 75.65 C
+ATOM 4508 O GLY B 26 44.324 2.089 44.732 1.00 74.34 O
+ATOM 4509 N ILE B 27 43.918 0.568 43.127 1.00 76.33 N
+ATOM 4510 CA ILE B 27 42.769 -0.011 43.817 1.00 78.37 C
+ATOM 4511 C ILE B 27 42.931 -1.523 43.938 1.00 80.72 C
+ATOM 4512 O ILE B 27 43.420 -2.178 43.018 1.00 80.90 O
+ATOM 4513 CB ILE B 27 41.447 0.278 43.060 1.00 77.54 C
+ATOM 4514 CG1 ILE B 27 41.259 1.787 42.888 1.00 77.51 C
+ATOM 4515 CG2 ILE B 27 40.270 -0.312 43.822 1.00 75.86 C
+ATOM 4516 CD1 ILE B 27 40.019 2.168 42.105 0.00 77.37 C
+ATOM 4517 N GLY B 28 42.524 -2.075 45.076 1.00 83.46 N
+ATOM 4518 CA GLY B 28 42.633 -3.510 45.266 1.00 87.65 C
+ATOM 4519 C GLY B 28 43.751 -3.967 46.185 1.00 90.11 C
+ATOM 4520 O GLY B 28 44.530 -3.161 46.694 1.00 89.67 O
+ATOM 4521 N ARG B 29 43.827 -5.282 46.375 1.00 93.10 N
+ATOM 4522 CA ARG B 29 44.816 -5.921 47.238 1.00 95.84 C
+ATOM 4523 C ARG B 29 46.212 -5.303 47.225 1.00 97.51 C
+ATOM 4524 O ARG B 29 46.618 -4.661 48.196 1.00 98.73 O
+ATOM 4525 CB ARG B 29 44.912 -7.408 46.889 1.00 95.86 C
+ATOM 4526 CG ARG B 29 43.583 -8.140 46.976 0.00 96.21 C
+ATOM 4527 CD ARG B 29 43.721 -9.605 46.601 0.00 96.48 C
+ATOM 4528 NE ARG B 29 42.427 -10.283 46.592 0.00 96.83 N
+ATOM 4529 CZ ARG B 29 42.258 -11.568 46.297 0.00 97.01 C
+ATOM 4530 NH1 ARG B 29 41.042 -12.098 46.313 0.00 97.16 N
+ATOM 4531 NH2 ARG B 29 43.302 -12.324 45.987 0.00 97.16 N
+ATOM 4532 N TYR B 30 46.950 -5.499 46.138 1.00 98.59 N
+ATOM 4533 CA TYR B 30 48.302 -4.963 46.046 1.00 99.99 C
+ATOM 4534 C TYR B 30 48.366 -3.742 45.142 1.00101.25 C
+ATOM 4535 O TYR B 30 48.896 -3.801 44.032 1.00101.71 O
+ATOM 4536 CB TYR B 30 49.260 -6.047 45.544 1.00100.42 C
+ATOM 4537 CG TYR B 30 49.262 -7.290 46.410 1.00101.23 C
+ATOM 4538 CD1 TYR B 30 48.152 -8.137 46.453 1.00101.34 C
+ATOM 4539 CD2 TYR B 30 50.361 -7.605 47.210 1.00101.25 C
+ATOM 4540 CE1 TYR B 30 48.134 -9.264 47.273 1.00101.93 C
+ATOM 4541 CE2 TYR B 30 50.353 -8.731 48.035 1.00101.75 C
+ATOM 4542 CZ TYR B 30 49.237 -9.555 48.061 1.00102.18 C
+ATOM 4543 OH TYR B 30 49.222 -10.664 48.877 1.00102.44 O
+ATOM 4544 N SER B 31 47.830 -2.633 45.640 1.00102.25 N
+ATOM 4545 CA SER B 31 47.795 -1.374 44.905 1.00103.58 C
+ATOM 4546 C SER B 31 49.186 -0.815 44.626 1.00104.51 C
+ATOM 4547 O SER B 31 50.183 -1.527 44.721 1.00105.18 O
+ATOM 4548 CB SER B 31 46.986 -0.343 45.691 1.00103.88 C
+ATOM 4549 OG SER B 31 45.716 -0.861 46.043 1.00104.42 O
+ATOM 4550 N LEU B 32 49.236 0.467 44.275 1.00105.58 N
+ATOM 4551 CA LEU B 32 50.491 1.151 43.982 1.00106.75 C
+ATOM 4552 C LEU B 32 50.656 2.378 44.875 1.00108.26 C
+ATOM 4553 O LEU B 32 49.880 2.590 45.809 1.00108.69 O
+ATOM 4554 CB LEU B 32 50.538 1.580 42.512 1.00105.65 C
+ATOM 4555 CG LEU B 32 50.983 0.565 41.454 1.00105.29 C
+ATOM 4556 CD1 LEU B 32 52.469 0.308 41.603 1.00105.36 C
+ATOM 4557 CD2 LEU B 32 50.191 -0.725 41.584 1.00105.37 C
+ATOM 4558 N SER B 33 51.670 3.185 44.578 1.00109.63 N
+ATOM 4559 CA SER B 33 51.948 4.391 45.350 1.00110.29 C
+ATOM 4560 C SER B 33 51.023 5.535 44.949 1.00110.67 C
+ATOM 4561 O SER B 33 50.942 5.901 43.775 1.00110.41 O
+ATOM 4562 CB SER B 33 53.403 4.815 45.148 1.00110.02 C
+ATOM 4563 OG SER B 33 54.283 3.758 45.482 1.00110.93 O
+ATOM 4564 N VAL B 34 50.329 6.094 45.936 1.00111.03 N
+ATOM 4565 CA VAL B 34 49.407 7.198 45.702 1.00111.18 C
+ATOM 4566 C VAL B 34 50.160 8.472 45.333 1.00111.29 C
+ATOM 4567 O VAL B 34 50.810 8.539 44.291 1.00111.64 O
+ATOM 4568 CB VAL B 34 48.548 7.475 46.954 1.00111.20 C
+ATOM 4569 CG1 VAL B 34 49.445 7.772 48.146 1.00111.04 C
+ATOM 4570 CG2 VAL B 34 47.608 8.640 46.690 1.00111.11 C
+ATOM 4571 N GLN B 54 57.638 -4.847 44.318 1.00 93.35 N
+ATOM 4572 CA GLN B 54 58.037 -5.913 43.405 1.00 94.00 C
+ATOM 4573 C GLN B 54 57.214 -7.176 43.651 1.00 94.46 C
+ATOM 4574 O GLN B 54 56.878 -7.904 42.712 1.00 94.03 O
+ATOM 4575 CB GLN B 54 59.520 -6.214 43.571 1.00 93.82 C
+ATOM 4576 N GLN B 55 56.898 -7.433 44.918 1.00 94.97 N
+ATOM 4577 CA GLN B 55 56.105 -8.602 45.287 1.00 95.05 C
+ATOM 4578 C GLN B 55 54.682 -8.420 44.768 1.00 94.75 C
+ATOM 4579 O GLN B 55 53.895 -9.370 44.717 1.00 94.01 O
+ATOM 4580 CB GLN B 55 56.095 -8.772 46.806 1.00 95.14 C
+ATOM 4581 N GLN B 56 54.366 -7.186 44.384 1.00 94.50 N
+ATOM 4582 CA GLN B 56 53.049 -6.842 43.859 1.00 93.73 C
+ATOM 4583 C GLN B 56 53.085 -6.773 42.333 1.00 93.08 C
+ATOM 4584 O GLN B 56 53.071 -5.689 41.746 1.00 92.65 O
+ATOM 4585 CB GLN B 56 52.589 -5.503 44.436 1.00 93.47 C
+ATOM 4586 N VAL B 57 53.149 -7.940 41.699 1.00 92.13 N
+ATOM 4587 CA VAL B 57 53.173 -8.023 40.244 1.00 91.46 C
+ATOM 4588 C VAL B 57 51.813 -8.532 39.782 1.00 90.81 C
+ATOM 4589 O VAL B 57 51.683 -9.111 38.701 1.00 90.06 O
+ATOM 4590 CB VAL B 57 54.278 -8.970 39.787 1.00 91.37 C
+ATOM 4591 N ILE B 58 50.803 -8.307 40.622 1.00 89.90 N
+ATOM 4592 CA ILE B 58 49.434 -8.725 40.340 1.00 89.31 C
+ATOM 4593 C ILE B 58 48.925 -8.097 39.045 1.00 88.81 C
+ATOM 4594 O ILE B 58 47.816 -8.392 38.597 1.00 88.53 O
+ATOM 4595 CB ILE B 58 48.520 -8.340 41.502 1.00 88.62 C
+ATOM 4596 N PHE B 59 49.743 -7.234 38.449 1.00 87.59 N
+ATOM 4597 CA PHE B 59 49.389 -6.565 37.207 1.00 87.06 C
+ATOM 4598 C PHE B 59 49.201 -7.562 36.063 1.00 87.11 C
+ATOM 4599 O PHE B 59 49.077 -7.167 34.903 1.00 87.93 O
+ATOM 4600 CB PHE B 59 50.458 -5.543 36.844 1.00 86.34 C
+ATOM 4601 N GLN B 60 49.190 -8.852 36.390 1.00 86.01 N
+ATOM 4602 CA GLN B 60 48.994 -9.899 35.390 1.00 84.54 C
+ATOM 4603 C GLN B 60 47.627 -10.537 35.609 1.00 83.14 C
+ATOM 4604 O GLN B 60 47.339 -11.623 35.112 1.00 82.89 O
+ATOM 4605 CB GLN B 60 50.088 -10.961 35.497 1.00 86.49 C
+ATOM 4606 CG GLN B 60 51.510 -10.417 35.374 1.00 87.87 C
+ATOM 4607 CD GLN B 60 51.673 -9.418 34.236 1.00 88.73 C
+ATOM 4608 OE1 GLN B 60 51.308 -8.247 34.363 1.00 87.39 O
+ATOM 4609 NE2 GLN B 60 52.218 -9.882 33.114 1.00 88.33 N
+ATOM 4610 N VAL B 61 46.797 -9.836 36.374 1.00 81.30 N
+ATOM 4611 CA VAL B 61 45.436 -10.257 36.688 1.00 79.00 C
+ATOM 4612 C VAL B 61 44.573 -8.998 36.623 1.00 77.51 C
+ATOM 4613 O VAL B 61 43.360 -9.058 36.406 1.00 76.68 O
+ATOM 4614 CB VAL B 61 45.345 -10.832 38.115 1.00 79.03 C
+ATOM 4615 CG1 VAL B 61 43.915 -11.238 38.425 1.00 78.41 C
+ATOM 4616 CG2 VAL B 61 46.282 -12.016 38.256 1.00 79.61 C
+ATOM 4617 N ARG B 62 45.233 -7.857 36.801 1.00 75.11 N
+ATOM 4618 CA ARG B 62 44.589 -6.551 36.797 1.00 73.57 C
+ATOM 4619 C ARG B 62 44.631 -5.896 35.414 1.00 72.05 C
+ATOM 4620 O ARG B 62 43.611 -5.415 34.914 1.00 71.32 O
+ATOM 4621 CB ARG B 62 45.280 -5.650 37.827 1.00 74.06 C
+ATOM 4622 CG ARG B 62 44.552 -4.360 38.123 1.00 75.32 C
+ATOM 4623 CD ARG B 62 45.264 -3.539 39.190 1.00 76.01 C
+ATOM 4624 NE ARG B 62 45.468 -4.257 40.452 1.00 77.41 N
+ATOM 4625 CZ ARG B 62 44.519 -4.913 41.120 1.00 77.77 C
+ATOM 4626 NH1 ARG B 62 44.812 -5.523 42.262 1.00 76.34 N
+ATOM 4627 NH2 ARG B 62 43.282 -4.980 40.644 1.00 78.41 N
+ATOM 4628 N LEU B 63 45.814 -5.880 34.803 1.00 69.95 N
+ATOM 4629 CA LEU B 63 45.994 -5.287 33.482 1.00 67.58 C
+ATOM 4630 C LEU B 63 45.035 -5.930 32.484 1.00 65.65 C
+ATOM 4631 O LEU B 63 44.383 -5.238 31.707 1.00 65.66 O
+ATOM 4632 CB LEU B 63 47.442 -5.469 33.009 1.00 67.61 C
+ATOM 4633 CG LEU B 63 48.027 -4.396 32.082 1.00 67.79 C
+ATOM 4634 CD1 LEU B 63 49.465 -4.740 31.753 1.00 67.19 C
+ATOM 4635 CD2 LEU B 63 47.209 -4.288 30.813 1.00 68.67 C
+ATOM 4636 N PRO B 64 44.938 -7.268 32.488 1.00 64.11 N
+ATOM 4637 CA PRO B 64 44.022 -7.916 31.546 1.00 62.48 C
+ATOM 4638 C PRO B 64 42.569 -7.545 31.845 1.00 61.11 C
+ATOM 4639 O PRO B 64 41.688 -7.692 30.992 1.00 58.69 O
+ATOM 4640 CB PRO B 64 44.304 -9.402 31.761 1.00 62.64 C
+ATOM 4641 CG PRO B 64 44.697 -9.459 33.203 1.00 62.51 C
+ATOM 4642 CD PRO B 64 45.622 -8.273 33.320 1.00 63.48 C
+ATOM 4643 N ARG B 65 42.322 -7.070 33.063 1.00 58.74 N
+ATOM 4644 CA ARG B 65 40.977 -6.679 33.451 1.00 56.79 C
+ATOM 4645 C ARG B 65 40.707 -5.243 33.014 1.00 55.64 C
+ATOM 4646 O ARG B 65 39.606 -4.914 32.576 1.00 55.34 O
+ATOM 4647 CB ARG B 65 40.786 -6.813 34.962 1.00 56.42 C
+ATOM 4648 CG ARG B 65 39.459 -6.253 35.441 1.00 55.67 C
+ATOM 4649 CD ARG B 65 39.056 -6.808 36.775 1.00 54.04 C
+ATOM 4650 NE ARG B 65 37.848 -6.163 37.274 1.00 54.16 N
+ATOM 4651 CZ ARG B 65 37.126 -6.621 38.290 1.00 53.41 C
+ATOM 4652 NH1 ARG B 65 37.490 -7.734 38.912 1.00 56.05 N
+ATOM 4653 NH2 ARG B 65 36.047 -5.966 38.688 1.00 52.02 N
+ATOM 4654 N ILE B 66 41.718 -4.393 33.140 1.00 53.49 N
+ATOM 4655 CA ILE B 66 41.592 -3.004 32.733 1.00 52.37 C
+ATOM 4656 C ILE B 66 41.325 -2.986 31.230 1.00 52.51 C
+ATOM 4657 O ILE B 66 40.453 -2.257 30.747 1.00 52.68 O
+ATOM 4658 CB ILE B 66 42.889 -2.215 33.039 1.00 51.55 C
+ATOM 4659 CG1 ILE B 66 43.027 -2.014 34.550 1.00 51.08 C
+ATOM 4660 CG2 ILE B 66 42.880 -0.875 32.313 1.00 50.05 C
+ATOM 4661 CD1 ILE B 66 44.299 -1.302 34.963 0.00 51.39 C
+ATOM 4662 N LEU B 67 42.076 -3.812 30.505 1.00 50.27 N
+ATOM 4663 CA LEU B 67 41.958 -3.917 29.057 1.00 49.01 C
+ATOM 4664 C LEU B 67 40.624 -4.504 28.608 1.00 48.07 C
+ATOM 4665 O LEU B 67 40.102 -4.131 27.554 1.00 48.11 O
+ATOM 4666 CB LEU B 67 43.110 -4.761 28.505 1.00 48.90 C
+ATOM 4667 CG LEU B 67 44.376 -4.054 28.002 1.00 51.19 C
+ATOM 4668 CD1 LEU B 67 44.732 -2.856 28.864 1.00 52.78 C
+ATOM 4669 CD2 LEU B 67 45.512 -5.059 27.979 1.00 51.13 C
+ATOM 4670 N THR B 68 40.077 -5.417 29.405 1.00 44.17 N
+ATOM 4671 CA THR B 68 38.804 -6.042 29.073 1.00 42.63 C
+ATOM 4672 C THR B 68 37.660 -5.041 29.220 1.00 41.74 C
+ATOM 4673 O THR B 68 36.771 -4.971 28.371 1.00 42.69 O
+ATOM 4674 CB THR B 68 38.514 -7.264 29.981 1.00 40.67 C
+ATOM 4675 OG1 THR B 68 39.564 -8.230 29.838 1.00 43.75 O
+ATOM 4676 CG2 THR B 68 37.191 -7.920 29.590 1.00 36.93 C
+ATOM 4677 N ALA B 69 37.693 -4.273 30.303 1.00 40.70 N
+ATOM 4678 CA ALA B 69 36.671 -3.276 30.576 1.00 41.42 C
+ATOM 4679 C ALA B 69 36.675 -2.207 29.481 1.00 41.86 C
+ATOM 4680 O ALA B 69 35.615 -1.773 29.023 1.00 40.31 O
+ATOM 4681 CB ALA B 69 36.917 -2.634 31.936 1.00 39.55 C
+ATOM 4682 N LEU B 70 37.871 -1.793 29.073 1.00 42.45 N
+ATOM 4683 CA LEU B 70 38.034 -0.784 28.032 1.00 42.54 C
+ATOM 4684 C LEU B 70 37.433 -1.260 26.713 1.00 41.93 C
+ATOM 4685 O LEU B 70 36.592 -0.582 26.122 1.00 40.42 O
+ATOM 4686 CB LEU B 70 39.521 -0.462 27.834 1.00 43.08 C
+ATOM 4687 CG LEU B 70 40.242 0.217 29.003 1.00 43.52 C
+ATOM 4688 CD1 LEU B 70 41.726 0.294 28.707 1.00 44.36 C
+ATOM 4689 CD2 LEU B 70 39.671 1.618 29.230 1.00 44.55 C
+ATOM 4690 N CYS B 71 37.854 -2.437 26.267 1.00 41.10 N
+ATOM 4691 CA CYS B 71 37.363 -2.989 25.015 1.00 41.95 C
+ATOM 4692 C CYS B 71 35.869 -3.268 25.035 1.00 42.24 C
+ATOM 4693 O CYS B 71 35.174 -3.030 24.041 1.00 41.60 O
+ATOM 4694 CB CYS B 71 38.114 -4.278 24.675 1.00 43.19 C
+ATOM 4695 SG CYS B 71 39.870 -4.033 24.304 1.00 50.88 S
+ATOM 4696 N VAL B 72 35.374 -3.784 26.158 1.00 40.51 N
+ATOM 4697 CA VAL B 72 33.954 -4.100 26.277 1.00 37.85 C
+ATOM 4698 C VAL B 72 33.112 -2.826 26.295 1.00 36.24 C
+ATOM 4699 O VAL B 72 32.029 -2.783 25.719 1.00 34.71 O
+ATOM 4700 CB VAL B 72 33.674 -4.948 27.556 1.00 38.66 C
+ATOM 4701 CG1 VAL B 72 32.173 -4.958 27.885 1.00 33.72 C
+ATOM 4702 CG2 VAL B 72 34.166 -6.384 27.333 1.00 35.38 C
+ATOM 4703 N GLY B 73 33.616 -1.791 26.957 1.00 34.66 N
+ATOM 4704 CA GLY B 73 32.890 -0.539 27.013 1.00 34.46 C
+ATOM 4705 C GLY B 73 32.798 0.056 25.620 1.00 34.21 C
+ATOM 4706 O GLY B 73 31.725 0.448 25.171 1.00 33.65 O
+ATOM 4707 N ALA B 74 33.936 0.097 24.936 1.00 33.38 N
+ATOM 4708 CA ALA B 74 34.022 0.626 23.586 1.00 34.47 C
+ATOM 4709 C ALA B 74 33.108 -0.140 22.635 1.00 35.49 C
+ATOM 4710 O ALA B 74 32.434 0.456 21.798 1.00 37.05 O
+ATOM 4711 CB ALA B 74 35.467 0.548 23.096 1.00 31.93 C
+ATOM 4712 N GLY B 75 33.086 -1.463 22.780 1.00 35.56 N
+ATOM 4713 CA GLY B 75 32.278 -2.304 21.919 1.00 34.21 C
+ATOM 4714 C GLY B 75 30.787 -2.185 22.143 1.00 34.03 C
+ATOM 4715 O GLY B 75 30.008 -2.274 21.194 1.00 34.67 O
+ATOM 4716 N LEU B 76 30.381 -1.999 23.394 1.00 33.57 N
+ATOM 4717 CA LEU B 76 28.964 -1.864 23.703 1.00 33.91 C
+ATOM 4718 C LEU B 76 28.477 -0.495 23.260 1.00 33.84 C
+ATOM 4719 O LEU B 76 27.371 -0.355 22.743 1.00 32.79 O
+ATOM 4720 CB LEU B 76 28.702 -2.042 25.205 1.00 33.57 C
+ATOM 4721 CG LEU B 76 28.631 -3.471 25.760 1.00 35.85 C
+ATOM 4722 CD1 LEU B 76 28.396 -3.438 27.275 1.00 33.05 C
+ATOM 4723 CD2 LEU B 76 27.503 -4.217 25.066 1.00 35.28 C
+ATOM 4724 N ALA B 77 29.306 0.518 23.472 1.00 33.40 N
+ATOM 4725 CA ALA B 77 28.940 1.866 23.078 1.00 35.63 C
+ATOM 4726 C ALA B 77 28.820 1.922 21.551 1.00 34.37 C
+ATOM 4727 O ALA B 77 27.902 2.536 21.017 1.00 33.22 O
+ATOM 4728 CB ALA B 77 29.991 2.863 23.568 1.00 34.12 C
+ATOM 4729 N LEU B 78 29.747 1.262 20.865 1.00 33.97 N
+ATOM 4730 CA LEU B 78 29.777 1.234 19.401 1.00 34.82 C
+ATOM 4731 C LEU B 78 28.499 0.623 18.827 1.00 33.44 C
+ATOM 4732 O LEU B 78 27.900 1.164 17.883 1.00 31.78 O
+ATOM 4733 CB LEU B 78 30.978 0.417 18.916 1.00 34.60 C
+ATOM 4734 CG LEU B 78 31.778 0.849 17.683 1.00 35.90 C
+ATOM 4735 CD1 LEU B 78 32.364 -0.395 17.033 1.00 36.66 C
+ATOM 4736 CD2 LEU B 78 30.913 1.591 16.685 1.00 36.85 C
+ATOM 4737 N SER B 79 28.101 -0.514 19.390 1.00 32.49 N
+ATOM 4738 CA SER B 79 26.895 -1.214 18.953 1.00 33.66 C
+ATOM 4739 C SER B 79 25.684 -0.333 19.169 1.00 29.03 C
+ATOM 4740 O SER B 79 24.784 -0.277 18.336 1.00 29.97 O
+ATOM 4741 CB SER B 79 26.708 -2.515 19.741 1.00 35.30 C
+ATOM 4742 OG SER B 79 27.785 -3.400 19.506 1.00 44.04 O
+ATOM 4743 N GLY B 80 25.671 0.346 20.304 1.00 26.59 N
+ATOM 4744 CA GLY B 80 24.569 1.224 20.628 1.00 29.45 C
+ATOM 4745 C GLY B 80 24.407 2.353 19.622 1.00 30.28 C
+ATOM 4746 O GLY B 80 23.317 2.556 19.092 1.00 30.47 O
+ATOM 4747 N VAL B 81 25.487 3.080 19.346 1.00 29.29 N
+ATOM 4748 CA VAL B 81 25.413 4.192 18.415 1.00 30.34 C
+ATOM 4749 C VAL B 81 25.068 3.770 16.974 1.00 31.44 C
+ATOM 4750 O VAL B 81 24.285 4.452 16.304 1.00 31.77 O
+ATOM 4751 CB VAL B 81 26.733 5.026 18.441 1.00 30.81 C
+ATOM 4752 CG1 VAL B 81 27.889 4.218 17.878 1.00 33.14 C
+ATOM 4753 CG2 VAL B 81 26.551 6.321 17.656 1.00 31.11 C
+ATOM 4754 N VAL B 82 25.615 2.651 16.497 1.00 30.20 N
+ATOM 4755 CA VAL B 82 25.315 2.230 15.129 1.00 32.19 C
+ATOM 4756 C VAL B 82 23.878 1.748 15.007 1.00 32.58 C
+ATOM 4757 O VAL B 82 23.246 1.932 13.962 1.00 34.48 O
+ATOM 4758 CB VAL B 82 26.283 1.119 14.596 1.00 32.90 C
+ATOM 4759 CG1 VAL B 82 27.731 1.600 14.676 1.00 31.09 C
+ATOM 4760 CG2 VAL B 82 26.089 -0.174 15.370 1.00 36.47 C
+ATOM 4761 N LEU B 83 23.354 1.147 16.071 1.00 30.90 N
+ATOM 4762 CA LEU B 83 21.973 0.681 16.051 1.00 31.10 C
+ATOM 4763 C LEU B 83 21.016 1.866 16.115 1.00 29.20 C
+ATOM 4764 O LEU B 83 19.947 1.846 15.508 1.00 30.02 O
+ATOM 4765 CB LEU B 83 21.703 -0.291 17.209 1.00 31.17 C
+ATOM 4766 CG LEU B 83 22.400 -1.649 17.046 1.00 33.34 C
+ATOM 4767 CD1 LEU B 83 22.018 -2.582 18.198 1.00 32.86 C
+ATOM 4768 CD2 LEU B 83 22.004 -2.258 15.702 1.00 30.02 C
+ATOM 4769 N GLN B 84 21.394 2.896 16.859 1.00 26.68 N
+ATOM 4770 CA GLN B 84 20.565 4.084 16.944 1.00 30.55 C
+ATOM 4771 C GLN B 84 20.514 4.744 15.558 1.00 32.03 C
+ATOM 4772 O GLN B 84 19.502 5.327 15.181 1.00 31.44 O
+ATOM 4773 CB GLN B 84 21.128 5.049 17.983 1.00 27.92 C
+ATOM 4774 CG GLN B 84 21.086 4.478 19.369 1.00 31.44 C
+ATOM 4775 CD GLN B 84 21.582 5.436 20.422 1.00 32.52 C
+ATOM 4776 OE1 GLN B 84 21.597 5.105 21.603 1.00 37.55 O
+ATOM 4777 NE2 GLN B 84 21.990 6.624 20.008 1.00 30.26 N
+ATOM 4778 N GLY B 85 21.613 4.631 14.808 1.00 33.43 N
+ATOM 4779 CA GLY B 85 21.665 5.177 13.463 1.00 33.59 C
+ATOM 4780 C GLY B 85 20.792 4.375 12.506 1.00 34.41 C
+ATOM 4781 O GLY B 85 20.079 4.956 11.689 1.00 33.33 O
+ATOM 4782 N ILE B 86 20.842 3.045 12.602 1.00 34.91 N
+ATOM 4783 CA ILE B 86 20.028 2.183 11.740 1.00 36.49 C
+ATOM 4784 C ILE B 86 18.546 2.427 11.992 1.00 35.40 C
+ATOM 4785 O ILE B 86 17.765 2.607 11.056 1.00 34.93 O
+ATOM 4786 CB ILE B 86 20.291 0.666 11.989 1.00 40.23 C
+ATOM 4787 CG1 ILE B 86 21.653 0.256 11.422 1.00 40.19 C
+ATOM 4788 CG2 ILE B 86 19.188 -0.166 11.343 1.00 40.03 C
+ATOM 4789 CD1 ILE B 86 21.976 -1.212 11.615 0.00 40.14 C
+ATOM 4790 N PHE B 87 18.162 2.447 13.262 1.00 33.92 N
+ATOM 4791 CA PHE B 87 16.766 2.647 13.612 1.00 35.30 C
+ATOM 4792 C PHE B 87 16.330 4.096 13.721 1.00 35.19 C
+ATOM 4793 O PHE B 87 15.194 4.376 14.083 1.00 35.55 O
+ATOM 4794 CB PHE B 87 16.436 1.885 14.902 1.00 34.31 C
+ATOM 4795 CG PHE B 87 16.454 0.394 14.726 1.00 35.25 C
+ATOM 4796 CD1 PHE B 87 17.628 -0.331 14.917 1.00 34.87 C
+ATOM 4797 CD2 PHE B 87 15.315 -0.278 14.277 1.00 36.48 C
+ATOM 4798 CE1 PHE B 87 17.674 -1.705 14.656 1.00 36.80 C
+ATOM 4799 CE2 PHE B 87 15.346 -1.653 14.012 1.00 37.37 C
+ATOM 4800 CZ PHE B 87 16.529 -2.367 14.200 1.00 37.56 C
+ATOM 4801 N ARG B 88 17.231 5.017 13.397 1.00 37.61 N
+ATOM 4802 CA ARG B 88 16.911 6.438 13.440 1.00 39.27 C
+ATOM 4803 C ARG B 88 16.216 6.782 14.756 1.00 41.00 C
+ATOM 4804 O ARG B 88 15.299 7.604 14.797 1.00 41.67 O
+ATOM 4805 CB ARG B 88 16.004 6.803 12.255 1.00 37.62 C
+ATOM 4806 CG ARG B 88 16.485 6.251 10.920 1.00 41.35 C
+ATOM 4807 CD ARG B 88 15.927 7.052 9.754 1.00 47.53 C
+ATOM 4808 NE ARG B 88 14.805 6.391 9.100 1.00 50.94 N
+ATOM 4809 CZ ARG B 88 14.884 5.795 7.915 1.00 54.16 C
+ATOM 4810 NH1 ARG B 88 13.812 5.210 7.394 1.00 57.24 N
+ATOM 4811 NH2 ARG B 88 16.029 5.790 7.243 1.00 54.11 N
+ATOM 4812 N ASN B 89 16.665 6.156 15.837 1.00 42.98 N
+ATOM 4813 CA ASN B 89 16.071 6.395 17.146 1.00 44.23 C
+ATOM 4814 C ASN B 89 17.149 6.386 18.224 1.00 43.90 C
+ATOM 4815 O ASN B 89 17.934 5.447 18.324 1.00 41.90 O
+ATOM 4816 CB ASN B 89 15.019 5.321 17.431 1.00 46.49 C
+ATOM 4817 CG ASN B 89 14.224 5.594 18.697 1.00 50.92 C
+ATOM 4818 OD1 ASN B 89 13.333 4.820 19.059 1.00 54.52 O
+ATOM 4819 ND2 ASN B 89 14.537 6.692 19.378 1.00 50.75 N
+ATOM 4820 N PRO B 90 17.211 7.450 19.037 1.00 45.84 N
+ATOM 4821 CA PRO B 90 18.210 7.545 20.107 1.00 46.74 C
+ATOM 4822 C PRO B 90 17.908 6.702 21.349 1.00 47.92 C
+ATOM 4823 O PRO B 90 18.739 6.608 22.248 1.00 48.01 O
+ATOM 4824 CB PRO B 90 18.243 9.040 20.413 1.00 46.94 C
+ATOM 4825 CG PRO B 90 16.823 9.460 20.151 1.00 47.97 C
+ATOM 4826 CD PRO B 90 16.504 8.734 18.858 1.00 47.04 C
+ATOM 4827 N LEU B 91 16.730 6.086 21.394 1.00 49.62 N
+ATOM 4828 CA LEU B 91 16.353 5.265 22.541 1.00 51.13 C
+ATOM 4829 C LEU B 91 16.558 3.785 22.281 1.00 51.28 C
+ATOM 4830 O LEU B 91 16.079 2.939 23.027 1.00 53.39 O
+ATOM 4831 CB LEU B 91 14.900 5.531 22.934 1.00 50.95 C
+ATOM 4832 CG LEU B 91 14.685 6.977 23.389 1.00 52.67 C
+ATOM 4833 CD1 LEU B 91 13.224 7.205 23.737 1.00 53.46 C
+ATOM 4834 CD2 LEU B 91 15.580 7.272 24.585 1.00 52.69 C
+ATOM 4835 N VAL B 92 17.285 3.483 21.217 1.00 51.09 N
+ATOM 4836 CA VAL B 92 17.585 2.109 20.847 1.00 50.44 C
+ATOM 4837 C VAL B 92 18.912 1.721 21.493 1.00 51.13 C
+ATOM 4838 O VAL B 92 19.757 2.575 21.748 1.00 52.24 O
+ATOM 4839 CB VAL B 92 17.676 1.974 19.298 1.00 48.55 C
+ATOM 4840 CG1 VAL B 92 18.599 0.839 18.901 1.00 47.18 C
+ATOM 4841 CG2 VAL B 92 16.294 1.742 18.730 1.00 47.84 C
+ATOM 4842 N ASN B 93 19.085 0.436 21.774 1.00 51.16 N
+ATOM 4843 CA ASN B 93 20.319 -0.047 22.375 1.00 52.01 C
+ATOM 4844 C ASN B 93 20.672 -1.385 21.754 1.00 52.03 C
+ATOM 4845 O ASN B 93 19.888 -1.942 20.989 1.00 51.74 O
+ATOM 4846 CB ASN B 93 20.170 -0.170 23.895 1.00 52.33 C
+ATOM 4847 CG ASN B 93 18.962 -0.984 24.304 1.00 53.79 C
+ATOM 4848 OD1 ASN B 93 18.912 -2.198 24.106 1.00 51.72 O
+ATOM 4849 ND2 ASN B 93 17.973 -0.312 24.879 1.00 56.21 N
+ATOM 4850 N PRO B 94 21.860 -1.920 22.068 1.00 53.23 N
+ATOM 4851 CA PRO B 94 22.265 -3.207 21.495 1.00 54.00 C
+ATOM 4852 C PRO B 94 21.383 -4.413 21.805 1.00 54.85 C
+ATOM 4853 O PRO B 94 21.658 -5.508 21.330 1.00 56.36 O
+ATOM 4854 CB PRO B 94 23.694 -3.379 22.010 1.00 52.89 C
+ATOM 4855 CG PRO B 94 23.701 -2.606 23.289 1.00 53.22 C
+ATOM 4856 CD PRO B 94 22.915 -1.375 22.942 1.00 52.57 C
+ATOM 4857 N HIS B 95 20.307 -4.217 22.560 1.00 56.48 N
+ATOM 4858 CA HIS B 95 19.441 -5.336 22.923 1.00 57.12 C
+ATOM 4859 C HIS B 95 18.027 -5.312 22.339 1.00 57.74 C
+ATOM 4860 O HIS B 95 17.132 -5.965 22.874 1.00 58.25 O
+ATOM 4861 CB HIS B 95 19.335 -5.437 24.450 1.00 59.47 C
+ATOM 4862 CG HIS B 95 20.595 -5.067 25.173 1.00 61.88 C
+ATOM 4863 ND1 HIS B 95 21.828 -5.584 24.838 1.00 63.09 N
+ATOM 4864 CD2 HIS B 95 20.812 -4.221 26.208 1.00 62.11 C
+ATOM 4865 CE1 HIS B 95 22.750 -5.072 25.633 1.00 63.08 C
+ATOM 4866 NE2 HIS B 95 22.160 -4.241 26.474 1.00 62.41 N
+ATOM 4867 N ILE B 96 17.808 -4.575 21.255 1.00 57.16 N
+ATOM 4868 CA ILE B 96 16.467 -4.527 20.671 1.00 57.52 C
+ATOM 4869 C ILE B 96 16.341 -5.495 19.503 1.00 55.96 C
+ATOM 4870 O ILE B 96 15.244 -5.756 19.011 1.00 55.98 O
+ATOM 4871 CB ILE B 96 16.099 -3.112 20.156 1.00 59.11 C
+ATOM 4872 CG1 ILE B 96 16.965 -2.752 18.946 1.00 59.30 C
+ATOM 4873 CG2 ILE B 96 16.263 -2.092 21.278 1.00 60.18 C
+ATOM 4874 CD1 ILE B 96 16.475 -1.545 18.184 0.00 59.17 C
+ATOM 4875 N ILE B 97 17.475 -6.023 19.065 1.00 54.19 N
+ATOM 4876 CA ILE B 97 17.498 -6.951 17.950 1.00 54.35 C
+ATOM 4877 C ILE B 97 17.426 -8.404 18.450 1.00 53.21 C
+ATOM 4878 O ILE B 97 17.352 -9.344 17.660 1.00 51.88 O
+ATOM 4879 CB ILE B 97 18.771 -6.705 17.093 1.00 55.53 C
+ATOM 4880 CG1 ILE B 97 18.766 -7.610 15.860 1.00 56.77 C
+ATOM 4881 CG2 ILE B 97 20.019 -6.902 17.946 1.00 55.98 C
+ATOM 4882 CD1 ILE B 97 17.614 -7.351 14.914 0.00 56.19 C
+ATOM 4883 N GLY B 98 17.443 -8.569 19.771 1.00 52.39 N
+ATOM 4884 CA GLY B 98 17.353 -9.889 20.376 1.00 51.31 C
+ATOM 4885 C GLY B 98 18.626 -10.712 20.504 1.00 50.90 C
+ATOM 4886 O GLY B 98 18.577 -11.829 21.011 1.00 51.46 O
+ATOM 4887 N VAL B 99 19.761 -10.171 20.067 1.00 49.69 N
+ATOM 4888 CA VAL B 99 21.034 -10.893 20.118 1.00 48.94 C
+ATOM 4889 C VAL B 99 21.554 -11.194 21.518 1.00 49.70 C
+ATOM 4890 O VAL B 99 22.204 -12.215 21.740 1.00 50.58 O
+ATOM 4891 CB VAL B 99 22.133 -10.132 19.356 1.00 47.72 C
+ATOM 4892 CG1 VAL B 99 23.429 -10.917 19.378 1.00 46.29 C
+ATOM 4893 CG2 VAL B 99 21.694 -9.905 17.927 1.00 50.23 C
+ATOM 4894 N THR B 100 21.285 -10.303 22.461 1.00 49.52 N
+ATOM 4895 CA THR B 100 21.742 -10.506 23.825 1.00 49.32 C
+ATOM 4896 C THR B 100 20.976 -11.648 24.489 1.00 49.11 C
+ATOM 4897 O THR B 100 21.538 -12.399 25.287 1.00 49.24 O
+ATOM 4898 CB THR B 100 21.597 -9.215 24.650 1.00 49.63 C
+ATOM 4899 OG1 THR B 100 20.265 -8.700 24.522 1.00 53.04 O
+ATOM 4900 CG2 THR B 100 22.571 -8.177 24.152 1.00 51.79 C
+ATOM 4901 N SER B 101 19.696 -11.781 24.160 1.00 47.84 N
+ATOM 4902 CA SER B 101 18.891 -12.857 24.717 1.00 48.53 C
+ATOM 4903 C SER B 101 19.350 -14.197 24.149 1.00 48.15 C
+ATOM 4904 O SER B 101 19.592 -15.139 24.895 1.00 49.27 O
+ATOM 4905 CB SER B 101 17.412 -12.639 24.404 1.00 46.57 C
+ATOM 4906 OG SER B 101 16.885 -11.627 25.239 1.00 49.74 O
+ATOM 4907 N GLY B 102 19.473 -14.272 22.828 1.00 47.27 N
+ATOM 4908 CA GLY B 102 19.917 -15.500 22.199 1.00 48.54 C
+ATOM 4909 C GLY B 102 21.270 -15.918 22.746 1.00 49.89 C
+ATOM 4910 O GLY B 102 21.477 -17.082 23.092 1.00 49.15 O
+ATOM 4911 N SER B 103 22.195 -14.965 22.828 1.00 49.19 N
+ATOM 4912 CA SER B 103 23.528 -15.248 23.346 1.00 49.30 C
+ATOM 4913 C SER B 103 23.426 -15.750 24.773 1.00 49.35 C
+ATOM 4914 O SER B 103 24.096 -16.711 25.146 1.00 48.37 O
+ATOM 4915 CB SER B 103 24.405 -13.992 23.313 1.00 49.29 C
+ATOM 4916 OG SER B 103 24.677 -13.582 21.983 1.00 51.42 O
+ATOM 4917 N ALA B 104 22.588 -15.088 25.568 1.00 49.30 N
+ATOM 4918 CA ALA B 104 22.398 -15.464 26.961 1.00 49.69 C
+ATOM 4919 C ALA B 104 21.949 -16.916 27.026 1.00 50.82 C
+ATOM 4920 O ALA B 104 22.425 -17.682 27.857 1.00 49.00 O
+ATOM 4921 CB ALA B 104 21.361 -14.562 27.616 1.00 49.95 C
+ATOM 4922 N PHE B 105 21.031 -17.288 26.141 1.00 51.22 N
+ATOM 4923 CA PHE B 105 20.543 -18.656 26.100 1.00 54.26 C
+ATOM 4924 C PHE B 105 21.665 -19.629 25.726 1.00 55.31 C
+ATOM 4925 O PHE B 105 21.834 -20.666 26.366 1.00 56.59 O
+ATOM 4926 CB PHE B 105 19.402 -18.793 25.094 1.00 53.51 C
+ATOM 4927 CG PHE B 105 18.963 -20.213 24.882 1.00 55.55 C
+ATOM 4928 CD1 PHE B 105 18.434 -20.956 25.936 1.00 55.59 C
+ATOM 4929 CD2 PHE B 105 19.104 -20.820 23.639 1.00 55.73 C
+ATOM 4930 CE1 PHE B 105 18.051 -22.285 25.753 1.00 54.56 C
+ATOM 4931 CE2 PHE B 105 18.724 -22.151 23.445 1.00 56.16 C
+ATOM 4932 CZ PHE B 105 18.197 -22.883 24.503 1.00 55.13 C
+ATOM 4933 N GLY B 106 22.421 -19.290 24.685 1.00 55.92 N
+ATOM 4934 CA GLY B 106 23.513 -20.139 24.246 1.00 55.68 C
+ATOM 4935 C GLY B 106 24.502 -20.410 25.363 1.00 56.75 C
+ATOM 4936 O GLY B 106 24.956 -21.542 25.545 1.00 56.30 O
+ATOM 4937 N GLY B 107 24.838 -19.369 26.115 1.00 55.90 N
+ATOM 4938 CA GLY B 107 25.771 -19.529 27.211 1.00 57.28 C
+ATOM 4939 C GLY B 107 25.141 -20.264 28.377 1.00 58.70 C
+ATOM 4940 O GLY B 107 25.840 -20.915 29.154 1.00 60.35 O
+ATOM 4941 N THR B 108 23.822 -20.149 28.513 1.00 58.27 N
+ATOM 4942 CA THR B 108 23.102 -20.825 29.586 1.00 58.06 C
+ATOM 4943 C THR B 108 22.974 -22.302 29.225 1.00 58.51 C
+ATOM 4944 O THR B 108 23.151 -23.175 30.071 1.00 58.23 O
+ATOM 4945 CB THR B 108 21.686 -20.236 29.790 1.00 57.07 C
+ATOM 4946 OG1 THR B 108 21.790 -18.910 30.321 1.00 58.37 O
+ATOM 4947 CG2 THR B 108 20.884 -21.093 30.765 1.00 56.84 C
+ATOM 4948 N LEU B 109 22.672 -22.570 27.959 1.00 58.20 N
+ATOM 4949 CA LEU B 109 22.528 -23.933 27.478 1.00 59.06 C
+ATOM 4950 C LEU B 109 23.849 -24.666 27.686 1.00 60.45 C
+ATOM 4951 O LEU B 109 23.865 -25.863 27.964 1.00 60.94 O
+ATOM 4952 CB LEU B 109 22.168 -23.929 25.991 1.00 59.44 C
+ATOM 4953 CG LEU B 109 21.720 -25.245 25.347 1.00 60.03 C
+ATOM 4954 CD1 LEU B 109 20.388 -25.682 25.940 1.00 60.16 C
+ATOM 4955 CD2 LEU B 109 21.585 -25.058 23.838 1.00 59.77 C
+ATOM 4956 N ALA B 110 24.953 -23.934 27.563 1.00 60.23 N
+ATOM 4957 CA ALA B 110 26.284 -24.507 27.731 1.00 61.52 C
+ATOM 4958 C ALA B 110 26.603 -24.842 29.188 1.00 62.37 C
+ATOM 4959 O ALA B 110 27.199 -25.879 29.471 1.00 63.38 O
+ATOM 4960 CB ALA B 110 27.340 -23.556 27.170 1.00 59.45 C
+ATOM 4961 N ILE B 111 26.221 -23.965 30.110 1.00 62.92 N
+ATOM 4962 CA ILE B 111 26.478 -24.211 31.526 1.00 63.90 C
+ATOM 4963 C ILE B 111 25.658 -25.411 31.986 1.00 65.44 C
+ATOM 4964 O ILE B 111 26.143 -26.271 32.724 1.00 65.89 O
+ATOM 4965 CB ILE B 111 26.092 -22.993 32.390 1.00 64.10 C
+ATOM 4966 CG1 ILE B 111 27.038 -21.823 32.094 1.00 64.02 C
+ATOM 4967 CG2 ILE B 111 26.129 -23.369 33.868 1.00 62.18 C
+ATOM 4968 CD1 ILE B 111 26.708 -20.558 32.859 0.00 64.14 C
+ATOM 4969 N PHE B 112 24.410 -25.454 31.538 1.00 66.23 N
+ATOM 4970 CA PHE B 112 23.495 -26.530 31.883 1.00 66.75 C
+ATOM 4971 C PHE B 112 24.099 -27.881 31.507 1.00 67.65 C
+ATOM 4972 O PHE B 112 23.926 -28.864 32.222 1.00 67.53 O
+ATOM 4973 CB PHE B 112 22.161 -26.304 31.163 1.00 66.33 C
+ATOM 4974 CG PHE B 112 21.134 -27.362 31.424 1.00 65.27 C
+ATOM 4975 CD1 PHE B 112 20.982 -28.431 30.549 1.00 65.92 C
+ATOM 4976 CD2 PHE B 112 20.306 -27.284 32.537 1.00 66.21 C
+ATOM 4977 CE1 PHE B 112 20.016 -29.408 30.777 1.00 65.86 C
+ATOM 4978 CE2 PHE B 112 19.336 -28.257 32.777 1.00 66.65 C
+ATOM 4979 CZ PHE B 112 19.191 -29.320 31.893 1.00 66.42 C
+ATOM 4980 N PHE B 113 24.819 -27.922 30.391 1.00 68.29 N
+ATOM 4981 CA PHE B 113 25.445 -29.160 29.941 1.00 69.34 C
+ATOM 4982 C PHE B 113 26.931 -29.220 30.306 1.00 69.69 C
+ATOM 4983 O PHE B 113 27.681 -30.035 29.769 1.00 69.84 O
+ATOM 4984 CB PHE B 113 25.268 -29.325 28.430 1.00 69.49 C
+ATOM 4985 CG PHE B 113 23.846 -29.577 28.009 1.00 70.81 C
+ATOM 4986 CD1 PHE B 113 23.125 -30.637 28.548 1.00 71.83 C
+ATOM 4987 CD2 PHE B 113 23.231 -28.763 27.064 1.00 71.71 C
+ATOM 4988 CE1 PHE B 113 21.812 -30.883 28.152 1.00 72.39 C
+ATOM 4989 CE2 PHE B 113 21.919 -28.999 26.661 1.00 72.13 C
+ATOM 4990 CZ PHE B 113 21.208 -30.061 27.206 1.00 72.89 C
+ATOM 4991 N GLY B 114 27.343 -28.349 31.221 1.00 69.71 N
+ATOM 4992 CA GLY B 114 28.725 -28.317 31.666 1.00 69.59 C
+ATOM 4993 C GLY B 114 29.811 -28.258 30.606 1.00 70.23 C
+ATOM 4994 O GLY B 114 30.870 -28.857 30.783 1.00 71.23 O
+ATOM 4995 N PHE B 115 29.570 -27.545 29.509 1.00 69.99 N
+ATOM 4996 CA PHE B 115 30.577 -27.422 28.454 1.00 69.99 C
+ATOM 4997 C PHE B 115 31.842 -26.764 29.002 1.00 69.67 C
+ATOM 4998 O PHE B 115 31.854 -26.239 30.117 1.00 68.02 O
+ATOM 4999 CB PHE B 115 30.060 -26.558 27.297 1.00 71.25 C
+ATOM 5000 CG PHE B 115 28.949 -27.181 26.504 1.00 72.78 C
+ATOM 5001 CD1 PHE B 115 28.317 -26.452 25.497 1.00 73.15 C
+ATOM 5002 CD2 PHE B 115 28.537 -28.489 26.746 1.00 72.76 C
+ATOM 5003 CE1 PHE B 115 27.292 -27.013 24.740 1.00 74.06 C
+ATOM 5004 CE2 PHE B 115 27.509 -29.064 25.993 1.00 73.88 C
+ATOM 5005 CZ PHE B 115 26.886 -28.324 24.988 1.00 74.50 C
+ATOM 5006 N SER B 116 32.905 -26.791 28.204 1.00 70.33 N
+ATOM 5007 CA SER B 116 34.168 -26.172 28.587 1.00 71.53 C
+ATOM 5008 C SER B 116 34.076 -24.670 28.303 1.00 72.64 C
+ATOM 5009 O SER B 116 33.136 -24.216 27.650 1.00 72.39 O
+ATOM 5010 CB SER B 116 35.314 -26.783 27.783 1.00 70.97 C
+ATOM 5011 OG SER B 116 35.023 -26.751 26.396 1.00 71.60 O
+ATOM 5012 N LEU B 117 35.051 -23.907 28.788 1.00 73.26 N
+ATOM 5013 CA LEU B 117 35.060 -22.462 28.586 1.00 73.32 C
+ATOM 5014 C LEU B 117 34.866 -22.114 27.112 1.00 73.36 C
+ATOM 5015 O LEU B 117 34.132 -21.182 26.774 1.00 73.56 O
+ATOM 5016 CB LEU B 117 36.380 -21.862 29.077 1.00 74.52 C
+ATOM 5017 CG LEU B 117 36.300 -20.519 29.816 1.00 75.67 C
+ATOM 5018 CD1 LEU B 117 37.703 -19.947 30.000 1.00 75.29 C
+ATOM 5019 CD2 LEU B 117 35.437 -19.548 29.040 1.00 74.92 C
+ATOM 5020 N TYR B 118 35.522 -22.868 26.236 1.00 72.78 N
+ATOM 5021 CA TYR B 118 35.414 -22.626 24.803 1.00 72.57 C
+ATOM 5022 C TYR B 118 34.089 -23.136 24.259 1.00 70.35 C
+ATOM 5023 O TYR B 118 33.613 -22.671 23.224 1.00 70.29 O
+ATOM 5024 CB TYR B 118 36.581 -23.283 24.061 1.00 75.96 C
+ATOM 5025 CG TYR B 118 37.933 -22.752 24.488 1.00 80.26 C
+ATOM 5026 CD1 TYR B 118 38.517 -23.155 25.692 1.00 82.25 C
+ATOM 5027 CD2 TYR B 118 38.616 -21.821 23.705 1.00 82.29 C
+ATOM 5028 CE1 TYR B 118 39.750 -22.643 26.106 1.00 83.62 C
+ATOM 5029 CE2 TYR B 118 39.848 -21.301 24.109 1.00 84.45 C
+ATOM 5030 CZ TYR B 118 40.410 -21.716 25.309 1.00 84.29 C
+ATOM 5031 OH TYR B 118 41.627 -21.206 25.708 1.00 84.69 O
+ATOM 5032 N GLY B 119 33.498 -24.098 24.958 1.00 68.09 N
+ATOM 5033 CA GLY B 119 32.217 -24.626 24.534 1.00 64.87 C
+ATOM 5034 C GLY B 119 31.175 -23.555 24.794 1.00 62.71 C
+ATOM 5035 O GLY B 119 30.184 -23.436 24.073 1.00 61.91 O
+ATOM 5036 N LEU B 120 31.413 -22.771 25.841 1.00 60.81 N
+ATOM 5037 CA LEU B 120 30.521 -21.685 26.216 1.00 59.27 C
+ATOM 5038 C LEU B 120 30.637 -20.580 25.168 1.00 58.69 C
+ATOM 5039 O LEU B 120 29.628 -20.061 24.691 1.00 58.04 O
+ATOM 5040 CB LEU B 120 30.895 -21.159 27.605 1.00 58.45 C
+ATOM 5041 CG LEU B 120 30.103 -19.962 28.136 1.00 58.70 C
+ATOM 5042 CD1 LEU B 120 30.115 -19.963 29.655 1.00 56.61 C
+ATOM 5043 CD2 LEU B 120 30.697 -18.675 27.584 1.00 57.48 C
+ATOM 5044 N PHE B 121 31.871 -20.238 24.810 1.00 57.40 N
+ATOM 5045 CA PHE B 121 32.134 -19.216 23.802 1.00 56.79 C
+ATOM 5046 C PHE B 121 31.398 -19.533 22.508 1.00 58.12 C
+ATOM 5047 O PHE B 121 30.622 -18.724 21.997 1.00 58.37 O
+ATOM 5048 CB PHE B 121 33.626 -19.151 23.475 1.00 55.65 C
+ATOM 5049 CG PHE B 121 34.475 -18.582 24.568 1.00 55.00 C
+ATOM 5050 CD1 PHE B 121 35.860 -18.618 24.463 1.00 55.59 C
+ATOM 5051 CD2 PHE B 121 33.903 -17.990 25.685 1.00 55.36 C
+ATOM 5052 CE1 PHE B 121 36.666 -18.072 25.455 1.00 55.18 C
+ATOM 5053 CE2 PHE B 121 34.700 -17.439 26.683 1.00 55.58 C
+ATOM 5054 CZ PHE B 121 36.085 -17.481 26.566 1.00 55.45 C
+ATOM 5055 N THR B 122 31.664 -20.721 21.978 1.00 58.58 N
+ATOM 5056 CA THR B 122 31.066 -21.153 20.725 1.00 58.07 C
+ATOM 5057 C THR B 122 29.540 -21.234 20.764 1.00 56.27 C
+ATOM 5058 O THR B 122 28.874 -20.897 19.782 1.00 55.00 O
+ATOM 5059 CB THR B 122 31.666 -22.517 20.279 1.00 59.14 C
+ATOM 5060 OG1 THR B 122 30.968 -22.999 19.124 1.00 60.77 O
+ATOM 5061 CG2 THR B 122 31.562 -23.539 21.394 1.00 61.47 C
+ATOM 5062 N SER B 123 28.985 -21.665 21.893 1.00 55.12 N
+ATOM 5063 CA SER B 123 27.534 -21.776 22.019 1.00 54.09 C
+ATOM 5064 C SER B 123 26.886 -20.393 22.085 1.00 53.07 C
+ATOM 5065 O SER B 123 25.883 -20.135 21.422 1.00 53.11 O
+ATOM 5066 CB SER B 123 27.162 -22.582 23.268 1.00 54.31 C
+ATOM 5067 OG SER B 123 25.765 -22.843 23.302 1.00 52.72 O
+ATOM 5068 N THR B 124 27.463 -19.512 22.894 1.00 52.03 N
+ATOM 5069 CA THR B 124 26.960 -18.152 23.038 1.00 51.87 C
+ATOM 5070 C THR B 124 26.923 -17.483 21.667 1.00 53.06 C
+ATOM 5071 O THR B 124 25.880 -16.999 21.215 1.00 50.92 O
+ATOM 5072 CB THR B 124 27.880 -17.315 23.948 1.00 52.10 C
+ATOM 5073 OG1 THR B 124 27.974 -17.933 25.237 1.00 48.90 O
+ATOM 5074 CG2 THR B 124 27.335 -15.892 24.096 1.00 50.58 C
+ATOM 5075 N ILE B 125 28.081 -17.470 21.016 1.00 53.52 N
+ATOM 5076 CA ILE B 125 28.238 -16.873 19.700 1.00 54.74 C
+ATOM 5077 C ILE B 125 27.331 -17.520 18.659 1.00 55.94 C
+ATOM 5078 O ILE B 125 26.726 -16.830 17.839 1.00 55.80 O
+ATOM 5079 CB ILE B 125 29.709 -16.980 19.228 1.00 55.79 C
+ATOM 5080 CG1 ILE B 125 30.604 -16.107 20.115 1.00 55.68 C
+ATOM 5081 CG2 ILE B 125 29.825 -16.569 17.768 1.00 56.18 C
+ATOM 5082 CD1 ILE B 125 32.078 -16.185 19.769 0.00 55.88 C
+ATOM 5083 N LEU B 126 27.234 -18.844 18.696 1.00 57.13 N
+ATOM 5084 CA LEU B 126 26.407 -19.567 17.740 1.00 58.19 C
+ATOM 5085 C LEU B 126 24.949 -19.134 17.829 1.00 58.55 C
+ATOM 5086 O LEU B 126 24.314 -18.865 16.811 1.00 59.20 O
+ATOM 5087 CB LEU B 126 26.521 -21.075 17.979 1.00 60.91 C
+ATOM 5088 CG LEU B 126 26.038 -22.042 16.887 1.00 63.80 C
+ATOM 5089 CD1 LEU B 126 24.524 -21.966 16.729 1.00 64.05 C
+ATOM 5090 CD2 LEU B 126 26.744 -21.715 15.573 1.00 64.09 C
+ATOM 5091 N PHE B 127 24.410 -19.072 19.040 1.00 58.80 N
+ATOM 5092 CA PHE B 127 23.023 -18.657 19.196 1.00 58.39 C
+ATOM 5093 C PHE B 127 22.873 -17.155 18.999 1.00 57.80 C
+ATOM 5094 O PHE B 127 21.795 -16.668 18.660 1.00 55.72 O
+ATOM 5095 CB PHE B 127 22.481 -19.082 20.559 1.00 58.46 C
+ATOM 5096 CG PHE B 127 22.039 -20.511 20.602 1.00 61.53 C
+ATOM 5097 CD1 PHE B 127 22.934 -21.523 20.928 1.00 62.16 C
+ATOM 5098 CD2 PHE B 127 20.731 -20.854 20.266 1.00 62.20 C
+ATOM 5099 CE1 PHE B 127 22.534 -22.857 20.918 1.00 61.93 C
+ATOM 5100 CE2 PHE B 127 20.322 -22.182 20.252 1.00 62.62 C
+ATOM 5101 CZ PHE B 127 21.226 -23.186 20.578 1.00 62.86 C
+ATOM 5102 N GLY B 128 23.960 -16.424 19.218 1.00 58.29 N
+ATOM 5103 CA GLY B 128 23.922 -14.991 19.011 1.00 59.48 C
+ATOM 5104 C GLY B 128 23.736 -14.789 17.519 1.00 61.09 C
+ATOM 5105 O GLY B 128 22.773 -14.156 17.083 1.00 60.33 O
+ATOM 5106 N PHE B 129 24.655 -15.351 16.737 1.00 62.26 N
+ATOM 5107 CA PHE B 129 24.600 -15.264 15.281 1.00 64.49 C
+ATOM 5108 C PHE B 129 23.262 -15.792 14.786 1.00 64.06 C
+ATOM 5109 O PHE B 129 22.598 -15.163 13.961 1.00 64.94 O
+ATOM 5110 CB PHE B 129 25.728 -16.091 14.650 1.00 67.97 C
+ATOM 5111 CG PHE B 129 27.058 -15.385 14.600 1.00 71.92 C
+ATOM 5112 CD1 PHE B 129 27.649 -14.887 15.756 1.00 73.19 C
+ATOM 5113 CD2 PHE B 129 27.729 -15.232 13.389 1.00 74.72 C
+ATOM 5114 CE1 PHE B 129 28.894 -14.245 15.708 1.00 74.76 C
+ATOM 5115 CE2 PHE B 129 28.973 -14.593 13.331 1.00 75.52 C
+ATOM 5116 CZ PHE B 129 29.555 -14.099 14.495 1.00 73.94 C
+ATOM 5117 N GLY B 130 22.875 -16.955 15.299 1.00 63.54 N
+ATOM 5118 CA GLY B 130 21.622 -17.570 14.902 1.00 62.14 C
+ATOM 5119 C GLY B 130 20.429 -16.650 15.052 1.00 61.75 C
+ATOM 5120 O GLY B 130 19.545 -16.622 14.193 1.00 61.73 O
+ATOM 5121 N THR B 131 20.390 -15.896 16.146 1.00 60.77 N
+ATOM 5122 CA THR B 131 19.283 -14.980 16.367 1.00 59.24 C
+ATOM 5123 C THR B 131 19.269 -13.961 15.234 1.00 58.92 C
+ATOM 5124 O THR B 131 18.201 -13.605 14.730 1.00 58.49 O
+ATOM 5125 CB THR B 131 19.414 -14.257 17.712 1.00 59.28 C
+ATOM 5126 OG1 THR B 131 19.577 -15.226 18.754 1.00 58.07 O
+ATOM 5127 CG2 THR B 131 18.162 -13.429 17.992 1.00 58.02 C
+ATOM 5128 N LEU B 132 20.455 -13.500 14.835 1.00 58.18 N
+ATOM 5129 CA LEU B 132 20.569 -12.545 13.738 1.00 57.41 C
+ATOM 5130 C LEU B 132 19.972 -13.177 12.483 1.00 56.76 C
+ATOM 5131 O LEU B 132 19.166 -12.561 11.783 1.00 55.47 O
+ATOM 5132 CB LEU B 132 22.034 -12.184 13.460 1.00 59.31 C
+ATOM 5133 CG LEU B 132 22.821 -11.216 14.355 1.00 60.56 C
+ATOM 5134 CD1 LEU B 132 21.942 -10.031 14.721 1.00 60.27 C
+ATOM 5135 CD2 LEU B 132 23.300 -11.920 15.599 1.00 61.66 C
+ATOM 5136 N ALA B 133 20.374 -14.413 12.206 1.00 55.71 N
+ATOM 5137 CA ALA B 133 19.874 -15.129 11.039 1.00 56.35 C
+ATOM 5138 C ALA B 133 18.347 -15.192 11.056 1.00 56.53 C
+ATOM 5139 O ALA B 133 17.695 -14.927 10.047 1.00 55.97 O
+ATOM 5140 CB ALA B 133 20.459 -16.537 11.000 1.00 56.54 C
+ATOM 5141 N LEU B 134 17.780 -15.538 12.208 1.00 56.18 N
+ATOM 5142 CA LEU B 134 16.333 -15.631 12.335 1.00 57.74 C
+ATOM 5143 C LEU B 134 15.662 -14.303 12.044 1.00 58.73 C
+ATOM 5144 O LEU B 134 14.679 -14.246 11.299 1.00 58.55 O
+ATOM 5145 CB LEU B 134 15.940 -16.105 13.737 1.00 58.20 C
+ATOM 5146 CG LEU B 134 16.223 -17.577 14.042 1.00 58.30 C
+ATOM 5147 CD1 LEU B 134 15.719 -17.923 15.435 1.00 56.51 C
+ATOM 5148 CD2 LEU B 134 15.540 -18.449 12.995 1.00 57.81 C
+ATOM 5149 N VAL B 135 16.185 -13.236 12.641 1.00 59.27 N
+ATOM 5150 CA VAL B 135 15.622 -11.910 12.424 1.00 60.57 C
+ATOM 5151 C VAL B 135 15.686 -11.602 10.938 1.00 60.59 C
+ATOM 5152 O VAL B 135 14.780 -10.983 10.379 1.00 60.27 O
+ATOM 5153 CB VAL B 135 16.401 -10.824 13.193 1.00 61.18 C
+ATOM 5154 CG1 VAL B 135 15.852 -9.450 12.835 1.00 59.87 C
+ATOM 5155 CG2 VAL B 135 16.285 -11.067 14.695 1.00 58.52 C
+ATOM 5156 N PHE B 136 16.764 -12.049 10.305 1.00 61.49 N
+ATOM 5157 CA PHE B 136 16.949 -11.839 8.880 1.00 63.52 C
+ATOM 5158 C PHE B 136 15.885 -12.625 8.116 1.00 64.77 C
+ATOM 5159 O PHE B 136 15.137 -12.057 7.322 1.00 63.93 O
+ATOM 5160 CB PHE B 136 18.341 -12.304 8.447 1.00 63.44 C
+ATOM 5161 CG PHE B 136 18.646 -12.030 7.003 1.00 64.03 C
+ATOM 5162 CD1 PHE B 136 18.815 -10.724 6.551 1.00 64.20 C
+ATOM 5163 CD2 PHE B 136 18.747 -13.073 6.089 1.00 65.02 C
+ATOM 5164 CE1 PHE B 136 19.081 -10.457 5.212 1.00 64.56 C
+ATOM 5165 CE2 PHE B 136 19.013 -12.818 4.741 1.00 65.33 C
+ATOM 5166 CZ PHE B 136 19.180 -11.505 4.304 1.00 65.51 C
+ATOM 5167 N LEU B 137 15.818 -13.930 8.367 1.00 66.25 N
+ATOM 5168 CA LEU B 137 14.846 -14.784 7.691 1.00 68.66 C
+ATOM 5169 C LEU B 137 13.418 -14.274 7.838 1.00 69.34 C
+ATOM 5170 O LEU B 137 12.724 -14.059 6.847 1.00 69.42 O
+ATOM 5171 CB LEU B 137 14.930 -16.222 8.220 1.00 69.43 C
+ATOM 5172 CG LEU B 137 15.984 -17.168 7.624 1.00 70.86 C
+ATOM 5173 CD1 LEU B 137 15.706 -17.362 6.140 1.00 71.83 C
+ATOM 5174 CD2 LEU B 137 17.382 -16.615 7.829 1.00 71.48 C
+ATOM 5175 N PHE B 138 12.986 -14.076 9.078 1.00 71.15 N
+ATOM 5176 CA PHE B 138 11.633 -13.604 9.355 1.00 72.87 C
+ATOM 5177 C PHE B 138 11.264 -12.266 8.708 1.00 73.36 C
+ATOM 5178 O PHE B 138 10.136 -11.798 8.856 1.00 73.53 O
+ATOM 5179 CB PHE B 138 11.412 -13.529 10.871 1.00 73.70 C
+ATOM 5180 CG PHE B 138 11.238 -14.874 11.528 1.00 75.69 C
+ATOM 5181 CD1 PHE B 138 11.350 -15.007 12.909 1.00 76.70 C
+ATOM 5182 CD2 PHE B 138 10.938 -16.007 10.771 1.00 76.43 C
+ATOM 5183 CE1 PHE B 138 11.167 -16.248 13.527 1.00 77.32 C
+ATOM 5184 CE2 PHE B 138 10.753 -17.250 11.379 1.00 76.41 C
+ATOM 5185 CZ PHE B 138 10.867 -17.371 12.758 1.00 76.32 C
+ATOM 5186 N SER B 139 12.201 -11.651 7.993 1.00 73.81 N
+ATOM 5187 CA SER B 139 11.917 -10.377 7.336 1.00 74.44 C
+ATOM 5188 C SER B 139 11.726 -10.565 5.831 1.00 74.95 C
+ATOM 5189 O SER B 139 12.538 -11.209 5.161 1.00 75.57 O
+ATOM 5190 CB SER B 139 13.047 -9.374 7.588 1.00 74.29 C
+ATOM 5191 OG SER B 139 14.226 -9.736 6.892 1.00 74.73 O
+ATOM 5192 N LEU B 147 11.381 -1.730 9.472 1.00 44.58 N
+ATOM 5193 CA LEU B 147 12.237 -1.317 10.582 1.00 47.10 C
+ATOM 5194 C LEU B 147 11.560 -1.648 11.905 1.00 47.51 C
+ATOM 5195 O LEU B 147 12.164 -2.259 12.793 1.00 46.19 O
+ATOM 5196 CB LEU B 147 12.522 0.183 10.505 1.00 47.50 C
+ATOM 5197 CG LEU B 147 13.960 0.673 10.705 1.00 46.20 C
+ATOM 5198 CD1 LEU B 147 14.954 -0.187 9.929 1.00 44.35 C
+ATOM 5199 CD2 LEU B 147 14.036 2.114 10.241 1.00 44.73 C
+ATOM 5200 N LEU B 148 10.303 -1.242 12.034 1.00 48.22 N
+ATOM 5201 CA LEU B 148 9.540 -1.523 13.243 1.00 50.13 C
+ATOM 5202 C LEU B 148 9.379 -3.043 13.351 1.00 49.71 C
+ATOM 5203 O LEU B 148 9.387 -3.605 14.449 1.00 48.79 O
+ATOM 5204 CB LEU B 148 8.172 -0.828 13.175 1.00 50.98 C
+ATOM 5205 CG LEU B 148 7.214 -0.920 14.372 1.00 53.73 C
+ATOM 5206 CD1 LEU B 148 6.483 -2.247 14.358 1.00 54.76 C
+ATOM 5207 CD2 LEU B 148 7.983 -0.733 15.672 1.00 53.40 C
+ATOM 5208 N MET B 149 9.250 -3.699 12.200 1.00 49.24 N
+ATOM 5209 CA MET B 149 9.107 -5.149 12.144 1.00 50.75 C
+ATOM 5210 C MET B 149 10.314 -5.871 12.732 1.00 50.68 C
+ATOM 5211 O MET B 149 10.170 -6.917 13.367 1.00 51.35 O
+ATOM 5212 CB MET B 149 8.900 -5.608 10.702 1.00 54.39 C
+ATOM 5213 CG MET B 149 7.463 -5.509 10.223 1.00 60.15 C
+ATOM 5214 SD MET B 149 6.344 -6.538 11.221 1.00 66.17 S
+ATOM 5215 CE MET B 149 5.463 -5.250 12.137 1.00 64.03 C
+ATOM 5216 N LEU B 150 11.505 -5.325 12.511 1.00 48.82 N
+ATOM 5217 CA LEU B 150 12.704 -5.939 13.054 1.00 48.76 C
+ATOM 5218 C LEU B 150 12.632 -5.875 14.572 1.00 48.53 C
+ATOM 5219 O LEU B 150 13.024 -6.813 15.260 1.00 48.32 O
+ATOM 5220 CB LEU B 150 13.955 -5.213 12.562 1.00 48.71 C
+ATOM 5221 CG LEU B 150 14.175 -5.214 11.051 1.00 50.12 C
+ATOM 5222 CD1 LEU B 150 15.552 -4.640 10.740 1.00 48.62 C
+ATOM 5223 CD2 LEU B 150 14.047 -6.638 10.516 1.00 50.68 C
+ATOM 5224 N ILE B 151 12.122 -4.760 15.084 1.00 47.71 N
+ATOM 5225 CA ILE B 151 11.985 -4.570 16.521 1.00 47.49 C
+ATOM 5226 C ILE B 151 10.967 -5.559 17.098 1.00 47.20 C
+ATOM 5227 O ILE B 151 11.203 -6.169 18.143 1.00 46.29 O
+ATOM 5228 CB ILE B 151 11.535 -3.131 16.852 1.00 45.81 C
+ATOM 5229 CG1 ILE B 151 12.606 -2.134 16.403 1.00 46.19 C
+ATOM 5230 CG2 ILE B 151 11.281 -2.998 18.341 1.00 45.70 C
+ATOM 5231 CD1 ILE B 151 12.234 -0.683 16.637 0.00 46.09 C
+ATOM 5232 N LEU B 152 9.834 -5.709 16.422 1.00 46.44 N
+ATOM 5233 CA LEU B 152 8.812 -6.636 16.884 1.00 47.57 C
+ATOM 5234 C LEU B 152 9.338 -8.076 16.823 1.00 48.30 C
+ATOM 5235 O LEU B 152 9.097 -8.868 17.737 1.00 44.78 O
+ATOM 5236 CB LEU B 152 7.540 -6.476 16.046 1.00 48.19 C
+ATOM 5237 CG LEU B 152 6.464 -5.544 16.626 1.00 50.33 C
+ATOM 5238 CD1 LEU B 152 7.089 -4.306 17.246 1.00 49.61 C
+ATOM 5239 CD2 LEU B 152 5.484 -5.164 15.525 1.00 50.84 C
+ATOM 5240 N ILE B 153 10.066 -8.401 15.753 1.00 46.87 N
+ATOM 5241 CA ILE B 153 10.639 -9.732 15.608 1.00 48.06 C
+ATOM 5242 C ILE B 153 11.638 -9.973 16.742 1.00 48.53 C
+ATOM 5243 O ILE B 153 11.612 -11.018 17.390 1.00 47.26 O
+ATOM 5244 CB ILE B 153 11.386 -9.898 14.263 1.00 48.74 C
+ATOM 5245 CG1 ILE B 153 10.388 -9.943 13.100 1.00 48.41 C
+ATOM 5246 CG2 ILE B 153 12.233 -11.163 14.299 1.00 46.50 C
+ATOM 5247 CD1 ILE B 153 11.036 -10.052 11.734 0.00 48.61 C
+ATOM 5248 N GLY B 154 12.517 -9.001 16.969 1.00 48.57 N
+ATOM 5249 CA GLY B 154 13.508 -9.124 18.021 1.00 49.61 C
+ATOM 5250 C GLY B 154 12.866 -9.256 19.391 1.00 51.23 C
+ATOM 5251 O GLY B 154 13.446 -9.829 20.314 1.00 50.57 O
+ATOM 5252 N MET B 155 11.661 -8.714 19.517 1.00 52.33 N
+ATOM 5253 CA MET B 155 10.906 -8.751 20.760 1.00 52.13 C
+ATOM 5254 C MET B 155 10.406 -10.175 21.008 1.00 51.68 C
+ATOM 5255 O MET B 155 10.457 -10.678 22.130 1.00 50.13 O
+ATOM 5256 CB MET B 155 9.727 -7.789 20.644 1.00 56.20 C
+ATOM 5257 CG MET B 155 8.904 -7.610 21.896 1.00 60.81 C
+ATOM 5258 SD MET B 155 7.600 -6.401 21.585 1.00 67.63 S
+ATOM 5259 CE MET B 155 8.588 -4.906 21.393 1.00 66.25 C
+ATOM 5260 N ILE B 156 9.918 -10.808 19.948 1.00 50.33 N
+ATOM 5261 CA ILE B 156 9.415 -12.171 20.010 1.00 51.04 C
+ATOM 5262 C ILE B 156 10.558 -13.118 20.388 1.00 51.39 C
+ATOM 5263 O ILE B 156 10.458 -13.877 21.356 1.00 49.57 O
+ATOM 5264 CB ILE B 156 8.822 -12.591 18.645 1.00 51.34 C
+ATOM 5265 CG1 ILE B 156 7.571 -11.760 18.347 1.00 50.85 C
+ATOM 5266 CG2 ILE B 156 8.498 -14.081 18.642 1.00 52.88 C
+ATOM 5267 CD1 ILE B 156 6.966 -12.029 16.985 0.00 51.13 C
+ATOM 5268 N LEU B 157 11.643 -13.057 19.619 1.00 50.68 N
+ATOM 5269 CA LEU B 157 12.814 -13.892 19.856 1.00 50.70 C
+ATOM 5270 C LEU B 157 13.366 -13.669 21.257 1.00 51.36 C
+ATOM 5271 O LEU B 157 13.733 -14.615 21.951 1.00 51.53 O
+ATOM 5272 CB LEU B 157 13.898 -13.585 18.821 1.00 50.86 C
+ATOM 5273 CG LEU B 157 13.978 -14.459 17.565 1.00 51.57 C
+ATOM 5274 CD1 LEU B 157 12.612 -14.630 16.955 1.00 52.86 C
+ATOM 5275 CD2 LEU B 157 14.932 -13.818 16.570 1.00 51.05 C
+ATOM 5276 N SER B 158 13.427 -12.411 21.669 1.00 50.79 N
+ATOM 5277 CA SER B 158 13.928 -12.073 22.992 1.00 51.44 C
+ATOM 5278 C SER B 158 13.047 -12.750 24.045 1.00 51.56 C
+ATOM 5279 O SER B 158 13.529 -13.172 25.096 1.00 52.21 O
+ATOM 5280 CB SER B 158 13.908 -10.552 23.181 1.00 52.25 C
+ATOM 5281 OG SER B 158 14.597 -10.161 24.356 1.00 55.86 O
+ATOM 5282 N GLY B 159 11.756 -12.859 23.746 1.00 50.50 N
+ATOM 5283 CA GLY B 159 10.823 -13.484 24.665 1.00 49.83 C
+ATOM 5284 C GLY B 159 10.981 -14.993 24.762 1.00 49.45 C
+ATOM 5285 O GLY B 159 11.001 -15.545 25.858 1.00 47.85 O
+ATOM 5286 N LEU B 160 11.079 -15.666 23.620 1.00 49.39 N
+ATOM 5287 CA LEU B 160 11.251 -17.115 23.616 1.00 50.08 C
+ATOM 5288 C LEU B 160 12.533 -17.485 24.364 1.00 50.16 C
+ATOM 5289 O LEU B 160 12.514 -18.316 25.269 1.00 50.90 O
+ATOM 5290 CB LEU B 160 11.318 -17.646 22.179 1.00 48.03 C
+ATOM 5291 CG LEU B 160 10.034 -17.527 21.356 1.00 50.03 C
+ATOM 5292 CD1 LEU B 160 10.275 -18.031 19.936 1.00 49.26 C
+ATOM 5293 CD2 LEU B 160 8.929 -18.327 22.025 1.00 49.72 C
+ATOM 5294 N PHE B 161 13.643 -16.850 23.996 1.00 49.75 N
+ATOM 5295 CA PHE B 161 14.920 -17.133 24.636 1.00 50.46 C
+ATOM 5296 C PHE B 161 14.908 -16.904 26.143 1.00 50.69 C
+ATOM 5297 O PHE B 161 15.534 -17.659 26.886 1.00 50.41 O
+ATOM 5298 CB PHE B 161 16.045 -16.317 23.985 1.00 49.45 C
+ATOM 5299 CG PHE B 161 16.455 -16.830 22.635 1.00 51.27 C
+ATOM 5300 CD1 PHE B 161 16.118 -16.138 21.475 1.00 52.70 C
+ATOM 5301 CD2 PHE B 161 17.148 -18.031 22.518 1.00 52.60 C
+ATOM 5302 CE1 PHE B 161 16.461 -16.637 20.219 1.00 54.25 C
+ATOM 5303 CE2 PHE B 161 17.496 -18.539 21.265 1.00 52.99 C
+ATOM 5304 CZ PHE B 161 17.150 -17.839 20.114 1.00 52.26 C
+ATOM 5305 N SER B 162 14.207 -15.868 26.596 1.00 50.67 N
+ATOM 5306 CA SER B 162 14.131 -15.591 28.023 1.00 51.28 C
+ATOM 5307 C SER B 162 13.342 -16.709 28.688 1.00 51.50 C
+ATOM 5308 O SER B 162 13.652 -17.136 29.801 1.00 51.09 O
+ATOM 5309 CB SER B 162 13.448 -14.245 28.284 1.00 52.16 C
+ATOM 5310 OG SER B 162 14.333 -13.171 28.025 1.00 57.28 O
+ATOM 5311 N ALA B 163 12.315 -17.181 27.993 1.00 50.79 N
+ATOM 5312 CA ALA B 163 11.499 -18.261 28.512 1.00 51.64 C
+ATOM 5313 C ALA B 163 12.377 -19.509 28.625 1.00 52.07 C
+ATOM 5314 O ALA B 163 12.349 -20.199 29.647 1.00 52.41 O
+ATOM 5315 CB ALA B 163 10.318 -18.520 27.588 1.00 50.33 C
+ATOM 5316 N LEU B 164 13.168 -19.781 27.586 1.00 50.85 N
+ATOM 5317 CA LEU B 164 14.049 -20.948 27.585 1.00 51.21 C
+ATOM 5318 C LEU B 164 15.097 -20.874 28.689 1.00 51.59 C
+ATOM 5319 O LEU B 164 15.379 -21.876 29.345 1.00 52.56 O
+ATOM 5320 CB LEU B 164 14.739 -21.113 26.229 1.00 50.18 C
+ATOM 5321 CG LEU B 164 13.810 -21.341 25.034 1.00 50.39 C
+ATOM 5322 CD1 LEU B 164 14.632 -21.702 23.809 1.00 51.82 C
+ATOM 5323 CD2 LEU B 164 12.824 -22.455 25.352 1.00 52.60 C
+ATOM 5324 N VAL B 165 15.674 -19.694 28.896 1.00 50.45 N
+ATOM 5325 CA VAL B 165 16.669 -19.529 29.949 1.00 49.81 C
+ATOM 5326 C VAL B 165 16.027 -19.818 31.309 1.00 50.70 C
+ATOM 5327 O VAL B 165 16.652 -20.414 32.189 1.00 49.59 O
+ATOM 5328 CB VAL B 165 17.249 -18.095 29.960 1.00 48.66 C
+ATOM 5329 CG1 VAL B 165 18.059 -17.862 31.228 1.00 47.87 C
+ATOM 5330 CG2 VAL B 165 18.134 -17.889 28.747 1.00 48.43 C
+ATOM 5331 N SER B 166 14.776 -19.394 31.472 1.00 51.99 N
+ATOM 5332 CA SER B 166 14.051 -19.609 32.720 1.00 53.57 C
+ATOM 5333 C SER B 166 13.758 -21.081 32.926 1.00 53.79 C
+ATOM 5334 O SER B 166 13.838 -21.578 34.043 1.00 53.63 O
+ATOM 5335 CB SER B 166 12.731 -18.833 32.723 1.00 53.80 C
+ATOM 5336 OG SER B 166 12.964 -17.442 32.796 1.00 54.62 O
+ATOM 5337 N LEU B 167 13.413 -21.772 31.845 1.00 55.28 N
+ATOM 5338 CA LEU B 167 13.111 -23.193 31.915 1.00 57.35 C
+ATOM 5339 C LEU B 167 14.327 -23.982 32.400 1.00 58.72 C
+ATOM 5340 O LEU B 167 14.265 -24.649 33.433 1.00 59.17 O
+ATOM 5341 CB LEU B 167 12.671 -23.712 30.542 1.00 57.54 C
+ATOM 5342 CG LEU B 167 12.237 -25.181 30.482 1.00 58.03 C
+ATOM 5343 CD1 LEU B 167 11.016 -25.389 31.376 1.00 57.82 C
+ATOM 5344 CD2 LEU B 167 11.921 -25.569 29.043 1.00 57.66 C
+ATOM 5345 N LEU B 168 15.427 -23.896 31.652 1.00 59.60 N
+ATOM 5346 CA LEU B 168 16.663 -24.601 31.994 1.00 60.30 C
+ATOM 5347 C LEU B 168 17.117 -24.250 33.399 1.00 60.75 C
+ATOM 5348 O LEU B 168 17.762 -25.043 34.081 1.00 61.70 O
+ATOM 5349 CB LEU B 168 17.773 -24.237 31.008 1.00 59.03 C
+ATOM 5350 CG LEU B 168 17.571 -24.638 29.545 1.00 60.65 C
+ATOM 5351 CD1 LEU B 168 18.757 -24.158 28.719 1.00 61.01 C
+ATOM 5352 CD2 LEU B 168 17.422 -26.145 29.437 1.00 59.82 C
+ATOM 5353 N GLN B 169 16.772 -23.045 33.821 1.00 61.30 N
+ATOM 5354 CA GLN B 169 17.133 -22.545 35.133 1.00 62.09 C
+ATOM 5355 C GLN B 169 16.244 -23.203 36.189 1.00 63.65 C
+ATOM 5356 O GLN B 169 16.673 -23.460 37.316 1.00 63.52 O
+ATOM 5357 CB GLN B 169 16.950 -21.029 35.131 1.00 61.52 C
+ATOM 5358 CG GLN B 169 17.503 -20.282 36.313 1.00 60.78 C
+ATOM 5359 CD GLN B 169 17.530 -18.785 36.056 1.00 59.77 C
+ATOM 5360 OE1 GLN B 169 16.509 -18.183 35.735 1.00 60.16 O
+ATOM 5361 NE2 GLN B 169 18.700 -18.181 36.189 1.00 60.32 N
+ATOM 5362 N TYR B 170 15.008 -23.495 35.805 1.00 64.46 N
+ATOM 5363 CA TYR B 170 14.051 -24.108 36.711 1.00 65.84 C
+ATOM 5364 C TYR B 170 14.196 -25.628 36.808 1.00 66.64 C
+ATOM 5365 O TYR B 170 13.850 -26.224 37.828 1.00 65.52 O
+ATOM 5366 CB TYR B 170 12.629 -23.734 36.277 1.00 65.17 C
+ATOM 5367 CG TYR B 170 11.534 -24.367 37.107 1.00 64.55 C
+ATOM 5368 CD1 TYR B 170 10.959 -25.580 36.730 1.00 64.60 C
+ATOM 5369 CD2 TYR B 170 11.080 -23.758 38.276 1.00 64.24 C
+ATOM 5370 CE1 TYR B 170 9.957 -26.172 37.498 1.00 65.21 C
+ATOM 5371 CE2 TYR B 170 10.080 -24.340 39.052 1.00 65.02 C
+ATOM 5372 CZ TYR B 170 9.524 -25.546 38.657 1.00 65.81 C
+ATOM 5373 OH TYR B 170 8.534 -26.126 39.417 1.00 68.71 O
+ATOM 5374 N ILE B 171 14.716 -26.249 35.754 1.00 67.96 N
+ATOM 5375 CA ILE B 171 14.883 -27.696 35.734 1.00 69.07 C
+ATOM 5376 C ILE B 171 16.336 -28.133 35.891 1.00 70.75 C
+ATOM 5377 O ILE B 171 16.797 -29.038 35.194 1.00 71.40 O
+ATOM 5378 CB ILE B 171 14.327 -28.301 34.424 1.00 68.62 C
+ATOM 5379 CG1 ILE B 171 15.126 -27.791 33.222 1.00 68.73 C
+ATOM 5380 CG2 ILE B 171 12.862 -27.939 34.275 1.00 69.02 C
+ATOM 5381 CD1 ILE B 171 14.684 -28.375 31.895 0.00 68.62 C
+ATOM 5382 N SER B 172 17.055 -27.497 36.810 1.00 71.50 N
+ATOM 5383 CA SER B 172 18.453 -27.844 37.041 1.00 73.21 C
+ATOM 5384 C SER B 172 18.754 -27.873 38.535 1.00 74.45 C
+ATOM 5385 O SER B 172 17.978 -27.349 39.331 1.00 75.58 O
+ATOM 5386 CB SER B 172 19.370 -26.837 36.334 1.00 72.48 C
+ATOM 5387 OG SER B 172 19.195 -25.526 36.843 1.00 70.83 O
+ATOM 5388 N ASP B 173 19.871 -28.494 38.913 1.00 75.92 N
+ATOM 5389 CA ASP B 173 20.268 -28.580 40.321 1.00 78.14 C
+ATOM 5390 C ASP B 173 20.382 -27.187 40.929 1.00 78.21 C
+ATOM 5391 O ASP B 173 21.111 -26.341 40.413 1.00 78.55 O
+ATOM 5392 CB ASP B 173 21.613 -29.309 40.456 1.00 80.10 C
+ATOM 5393 CG ASP B 173 22.184 -29.235 41.869 1.00 82.44 C
+ATOM 5394 OD1 ASP B 173 21.510 -29.688 42.820 1.00 83.60 O
+ATOM 5395 OD2 ASP B 173 23.311 -28.721 42.029 1.00 83.05 O
+ATOM 5396 N THR B 174 19.671 -26.959 42.031 1.00 78.34 N
+ATOM 5397 CA THR B 174 19.677 -25.658 42.698 1.00 79.10 C
+ATOM 5398 C THR B 174 20.834 -25.487 43.674 1.00 79.67 C
+ATOM 5399 O THR B 174 20.814 -24.593 44.520 0.00 79.94 O
+ATOM 5400 CB THR B 174 18.369 -25.426 43.476 1.00 78.15 C
+ATOM 5401 OG1 THR B 174 18.310 -26.325 44.589 1.00 77.37 O
+ATOM 5402 CG2 THR B 174 17.167 -25.665 42.576 1.00 77.73 C
+ATOM 5403 N GLU B 175 21.842 -26.342 43.555 1.00 81.41 N
+ATOM 5404 CA GLU B 175 22.990 -26.270 44.445 1.00 83.74 C
+ATOM 5405 C GLU B 175 24.305 -26.098 43.694 1.00 83.66 C
+ATOM 5406 O GLU B 175 25.295 -25.629 44.259 1.00 83.50 O
+ATOM 5407 CB GLU B 175 23.049 -27.527 45.316 1.00 86.24 C
+ATOM 5408 CG GLU B 175 21.808 -27.733 46.173 1.00 89.94 C
+ATOM 5409 CD GLU B 175 21.452 -26.496 46.986 1.00 91.91 C
+ATOM 5410 OE1 GLU B 175 22.296 -26.050 47.791 1.00 92.93 O
+ATOM 5411 OE2 GLU B 175 20.330 -25.969 46.817 1.00 92.69 O
+ATOM 5412 N GLU B 176 24.309 -26.465 42.417 1.00 83.53 N
+ATOM 5413 CA GLU B 176 25.513 -26.356 41.606 1.00 82.81 C
+ATOM 5414 C GLU B 176 25.283 -25.550 40.329 1.00 80.87 C
+ATOM 5415 O GLU B 176 25.904 -24.508 40.119 1.00 81.12 O
+ATOM 5416 CB GLU B 176 26.016 -27.756 41.243 1.00 85.03 C
+ATOM 5417 CG GLU B 176 27.521 -27.850 41.056 1.00 88.73 C
+ATOM 5418 CD GLU B 176 28.282 -27.548 42.337 1.00 91.08 C
+ATOM 5419 OE1 GLU B 176 28.197 -26.399 42.828 1.00 92.64 O
+ATOM 5420 OE2 GLU B 176 28.962 -28.461 42.857 1.00 91.63 O
+ATOM 5421 N LYS B 177 24.380 -26.034 39.482 1.00 78.22 N
+ATOM 5422 CA LYS B 177 24.086 -25.375 38.217 1.00 75.08 C
+ATOM 5423 C LYS B 177 23.278 -24.078 38.314 1.00 72.49 C
+ATOM 5424 O LYS B 177 23.585 -23.113 37.617 1.00 73.19 O
+ATOM 5425 CB LYS B 177 23.369 -26.348 37.271 1.00 75.34 C
+ATOM 5426 CG LYS B 177 24.185 -27.570 36.880 1.00 76.29 C
+ATOM 5427 CD LYS B 177 25.456 -27.188 36.135 1.00 77.32 C
+ATOM 5428 CE LYS B 177 26.263 -28.422 35.745 1.00 77.48 C
+ATOM 5429 NZ LYS B 177 26.670 -29.218 36.936 0.00 77.53 N
+ATOM 5430 N LEU B 178 22.257 -24.042 39.167 1.00 68.58 N
+ATOM 5431 CA LEU B 178 21.435 -22.838 39.279 1.00 65.29 C
+ATOM 5432 C LEU B 178 22.226 -21.554 39.529 1.00 63.03 C
+ATOM 5433 O LEU B 178 22.166 -20.628 38.724 1.00 62.32 O
+ATOM 5434 CB LEU B 178 20.359 -22.993 40.362 1.00 63.99 C
+ATOM 5435 CG LEU B 178 19.456 -21.758 40.511 1.00 63.31 C
+ATOM 5436 CD1 LEU B 178 18.745 -21.496 39.193 1.00 61.19 C
+ATOM 5437 CD2 LEU B 178 18.444 -21.960 41.632 1.00 62.52 C
+ATOM 5438 N PRO B 179 22.978 -21.476 40.643 1.00 61.41 N
+ATOM 5439 CA PRO B 179 23.750 -20.255 40.913 1.00 60.14 C
+ATOM 5440 C PRO B 179 24.835 -19.991 39.873 1.00 59.21 C
+ATOM 5441 O PRO B 179 25.304 -18.864 39.718 1.00 58.43 O
+ATOM 5442 CB PRO B 179 24.325 -20.509 42.303 1.00 58.84 C
+ATOM 5443 CG PRO B 179 24.507 -21.982 42.315 1.00 60.84 C
+ATOM 5444 CD PRO B 179 23.223 -22.484 41.688 1.00 60.88 C
+ATOM 5445 N SER B 180 25.228 -21.037 39.158 1.00 58.01 N
+ATOM 5446 CA SER B 180 26.250 -20.903 38.137 1.00 57.36 C
+ATOM 5447 C SER B 180 25.644 -20.224 36.909 1.00 56.49 C
+ATOM 5448 O SER B 180 26.299 -19.421 36.243 1.00 56.01 O
+ATOM 5449 CB SER B 180 26.803 -22.279 37.767 1.00 58.43 C
+ATOM 5450 OG SER B 180 28.043 -22.159 37.094 1.00 60.29 O
+ATOM 5451 N ILE B 181 24.393 -20.555 36.610 1.00 55.19 N
+ATOM 5452 CA ILE B 181 23.699 -19.956 35.475 1.00 54.37 C
+ATOM 5453 C ILE B 181 23.410 -18.501 35.834 1.00 54.00 C
+ATOM 5454 O ILE B 181 23.834 -17.576 35.143 1.00 53.56 O
+ATOM 5455 CB ILE B 181 22.356 -20.674 35.188 1.00 53.37 C
+ATOM 5456 CG1 ILE B 181 22.615 -22.123 34.767 1.00 52.07 C
+ATOM 5457 CG2 ILE B 181 21.588 -19.931 34.103 1.00 52.73 C
+ATOM 5458 CD1 ILE B 181 21.355 -22.925 34.511 0.00 52.68 C
+ATOM 5459 N VAL B 182 22.701 -18.324 36.942 1.00 53.41 N
+ATOM 5460 CA VAL B 182 22.317 -17.017 37.448 1.00 53.68 C
+ATOM 5461 C VAL B 182 23.424 -15.973 37.460 1.00 54.95 C
+ATOM 5462 O VAL B 182 23.219 -14.843 37.022 1.00 56.25 O
+ATOM 5463 CB VAL B 182 21.760 -17.135 38.882 1.00 52.81 C
+ATOM 5464 CG1 VAL B 182 21.520 -15.752 39.474 1.00 51.11 C
+ATOM 5465 CG2 VAL B 182 20.472 -17.943 38.865 1.00 53.91 C
+ATOM 5466 N PHE B 183 24.597 -16.334 37.961 1.00 55.83 N
+ATOM 5467 CA PHE B 183 25.674 -15.364 38.030 1.00 55.90 C
+ATOM 5468 C PHE B 183 26.500 -15.197 36.766 1.00 54.40 C
+ATOM 5469 O PHE B 183 27.320 -14.285 36.677 1.00 54.53 O
+ATOM 5470 CB PHE B 183 26.549 -15.655 39.247 1.00 57.93 C
+ATOM 5471 CG PHE B 183 25.805 -15.518 40.543 1.00 62.35 C
+ATOM 5472 CD1 PHE B 183 25.100 -14.348 40.828 1.00 62.95 C
+ATOM 5473 CD2 PHE B 183 25.759 -16.567 41.458 1.00 63.58 C
+ATOM 5474 CE1 PHE B 183 24.357 -14.226 42.002 1.00 63.92 C
+ATOM 5475 CE2 PHE B 183 25.018 -16.454 42.635 1.00 64.88 C
+ATOM 5476 CZ PHE B 183 24.315 -15.281 42.906 1.00 64.98 C
+ATOM 5477 N TRP B 184 26.296 -16.071 35.789 1.00 53.13 N
+ATOM 5478 CA TRP B 184 26.998 -15.909 34.527 1.00 52.65 C
+ATOM 5479 C TRP B 184 26.158 -14.882 33.772 1.00 53.04 C
+ATOM 5480 O TRP B 184 26.685 -14.006 33.094 1.00 52.59 O
+ATOM 5481 CB TRP B 184 27.035 -17.198 33.713 1.00 50.85 C
+ATOM 5482 CG TRP B 184 27.565 -16.943 32.332 1.00 49.83 C
+ATOM 5483 CD1 TRP B 184 28.859 -16.673 31.990 1.00 49.83 C
+ATOM 5484 CD2 TRP B 184 26.801 -16.833 31.126 1.00 47.43 C
+ATOM 5485 NE1 TRP B 184 28.947 -16.397 30.647 1.00 50.53 N
+ATOM 5486 CE2 TRP B 184 27.699 -16.488 30.092 1.00 47.99 C
+ATOM 5487 CE3 TRP B 184 25.443 -16.988 30.819 1.00 47.03 C
+ATOM 5488 CZ2 TRP B 184 27.287 -16.295 28.773 1.00 46.33 C
+ATOM 5489 CZ3 TRP B 184 25.031 -16.796 29.506 1.00 48.27 C
+ATOM 5490 CH2 TRP B 184 25.953 -16.452 28.499 1.00 48.85 C
+ATOM 5491 N LEU B 185 24.841 -15.009 33.913 1.00 53.19 N
+ATOM 5492 CA LEU B 185 23.891 -14.111 33.274 1.00 53.75 C
+ATOM 5493 C LEU B 185 24.117 -12.660 33.661 1.00 54.77 C
+ATOM 5494 O LEU B 185 23.999 -11.773 32.817 1.00 55.74 O
+ATOM 5495 CB LEU B 185 22.459 -14.503 33.625 1.00 52.74 C
+ATOM 5496 CG LEU B 185 21.873 -15.730 32.925 1.00 52.62 C
+ATOM 5497 CD1 LEU B 185 20.479 -15.999 33.480 1.00 54.04 C
+ATOM 5498 CD2 LEU B 185 21.812 -15.499 31.423 1.00 52.86 C
+ATOM 5499 N MET B 186 24.428 -12.393 34.925 1.00 54.16 N
+ATOM 5500 CA MET B 186 24.660 -11.006 35.291 1.00 54.93 C
+ATOM 5501 C MET B 186 26.123 -10.629 35.095 1.00 54.00 C
+ATOM 5502 O MET B 186 26.982 -10.952 35.911 1.00 55.39 O
+ATOM 5503 CB MET B 186 24.166 -10.701 36.720 1.00 54.79 C
+ATOM 5504 CG MET B 186 24.698 -11.543 37.858 1.00 56.96 C
+ATOM 5505 SD MET B 186 24.089 -10.867 39.448 1.00 56.48 S
+ATOM 5506 CE MET B 186 22.651 -11.879 39.765 1.00 56.99 C
+ATOM 5507 N GLY B 187 26.372 -9.949 33.976 1.00 53.33 N
+ATOM 5508 CA GLY B 187 27.700 -9.506 33.575 1.00 51.01 C
+ATOM 5509 C GLY B 187 28.674 -9.106 34.659 1.00 51.07 C
+ATOM 5510 O GLY B 187 28.305 -8.429 35.620 1.00 51.13 O
+ATOM 5511 N SER B 188 29.934 -9.498 34.477 1.00 50.77 N
+ATOM 5512 CA SER B 188 30.984 -9.220 35.451 1.00 51.35 C
+ATOM 5513 C SER B 188 32.391 -9.346 34.857 1.00 50.92 C
+ATOM 5514 O SER B 188 32.619 -10.118 33.932 1.00 51.81 O
+ATOM 5515 CB SER B 188 30.835 -10.193 36.634 1.00 53.22 C
+ATOM 5516 OG SER B 188 31.843 -9.997 37.613 1.00 55.43 O
+ATOM 5517 N PHE B 189 33.333 -8.582 35.396 1.00 51.27 N
+ATOM 5518 CA PHE B 189 34.719 -8.625 34.938 1.00 52.88 C
+ATOM 5519 C PHE B 189 35.580 -9.353 35.976 1.00 54.71 C
+ATOM 5520 O PHE B 189 36.800 -9.437 35.840 1.00 54.51 O
+ATOM 5521 CB PHE B 189 35.251 -7.201 34.739 1.00 53.21 C
+ATOM 5522 CG PHE B 189 34.611 -6.465 33.590 1.00 53.55 C
+ATOM 5523 CD1 PHE B 189 34.462 -5.083 33.633 1.00 52.41 C
+ATOM 5524 CD2 PHE B 189 34.157 -7.153 32.464 1.00 53.80 C
+ATOM 5525 CE1 PHE B 189 33.868 -4.398 32.574 1.00 52.76 C
+ATOM 5526 CE2 PHE B 189 33.564 -6.476 31.402 1.00 53.23 C
+ATOM 5527 CZ PHE B 189 33.419 -5.096 31.459 1.00 52.32 C
+ATOM 5528 N ALA B 190 34.926 -9.882 37.008 1.00 56.49 N
+ATOM 5529 CA ALA B 190 35.601 -10.592 38.095 1.00 59.97 C
+ATOM 5530 C ALA B 190 36.618 -11.621 37.616 1.00 60.68 C
+ATOM 5531 O ALA B 190 37.770 -11.615 38.050 1.00 60.95 O
+ATOM 5532 CB ALA B 190 34.565 -11.275 38.991 1.00 59.88 C
+ATOM 5533 N THR B 191 36.186 -12.499 36.719 1.00 62.21 N
+ATOM 5534 CA THR B 191 37.049 -13.547 36.192 1.00 62.88 C
+ATOM 5535 C THR B 191 37.667 -13.207 34.840 1.00 63.71 C
+ATOM 5536 O THR B 191 37.531 -13.970 33.883 1.00 64.94 O
+ATOM 5537 CB THR B 191 36.269 -14.856 36.052 1.00 62.68 C
+ATOM 5538 OG1 THR B 191 35.221 -14.687 35.091 1.00 63.37 O
+ATOM 5539 CG2 THR B 191 35.659 -15.251 37.386 1.00 61.37 C
+ATOM 5540 N SER B 192 38.358 -12.073 34.766 1.00 63.99 N
+ATOM 5541 CA SER B 192 38.993 -11.640 33.522 1.00 64.30 C
+ATOM 5542 C SER B 192 40.448 -12.101 33.412 1.00 64.66 C
+ATOM 5543 O SER B 192 41.245 -11.906 34.334 1.00 64.77 O
+ATOM 5544 CB SER B 192 38.941 -10.113 33.410 1.00 64.53 C
+ATOM 5545 OG SER B 192 37.606 -9.643 33.441 1.00 66.28 O
+ATOM 5546 N ASN B 193 40.790 -12.703 32.277 1.00 64.47 N
+ATOM 5547 CA ASN B 193 42.147 -13.185 32.033 1.00 64.32 C
+ATOM 5548 C ASN B 193 42.535 -12.932 30.581 1.00 64.44 C
+ATOM 5549 O ASN B 193 41.679 -12.651 29.744 1.00 64.07 O
+ATOM 5550 CB ASN B 193 42.245 -14.678 32.355 1.00 63.74 C
+ATOM 5551 CG ASN B 193 41.267 -15.512 31.557 1.00 64.48 C
+ATOM 5552 OD1 ASN B 193 40.499 -16.293 32.119 1.00 63.98 O
+ATOM 5553 ND2 ASN B 193 41.292 -15.356 30.239 1.00 64.89 N
+ATOM 5554 N TRP B 194 43.825 -13.036 30.282 1.00 65.21 N
+ATOM 5555 CA TRP B 194 44.302 -12.793 28.925 1.00 65.74 C
+ATOM 5556 C TRP B 194 43.656 -13.701 27.888 1.00 65.78 C
+ATOM 5557 O TRP B 194 43.490 -13.311 26.731 1.00 65.97 O
+ATOM 5558 CB TRP B 194 45.825 -12.934 28.857 1.00 66.04 C
+ATOM 5559 CG TRP B 194 46.558 -11.916 29.679 1.00 65.72 C
+ATOM 5560 CD1 TRP B 194 46.988 -12.055 30.968 1.00 65.50 C
+ATOM 5561 CD2 TRP B 194 46.929 -10.592 29.273 1.00 65.63 C
+ATOM 5562 NE1 TRP B 194 47.607 -10.901 31.390 1.00 65.14 N
+ATOM 5563 CE2 TRP B 194 47.585 -9.987 30.370 1.00 65.55 C
+ATOM 5564 CE3 TRP B 194 46.771 -9.858 28.089 1.00 64.83 C
+ATOM 5565 CZ2 TRP B 194 48.085 -8.680 30.318 1.00 64.67 C
+ATOM 5566 CZ3 TRP B 194 47.268 -8.558 28.036 1.00 64.74 C
+ATOM 5567 CH2 TRP B 194 47.917 -7.984 29.146 1.00 64.89 C
+ATOM 5568 N GLU B 195 43.289 -14.910 28.295 1.00 65.31 N
+ATOM 5569 CA GLU B 195 42.658 -15.840 27.369 1.00 65.39 C
+ATOM 5570 C GLU B 195 41.405 -15.190 26.797 1.00 64.02 C
+ATOM 5571 O GLU B 195 41.254 -15.063 25.582 1.00 63.87 O
+ATOM 5572 CB GLU B 195 42.274 -17.133 28.086 1.00 67.15 C
+ATOM 5573 CG GLU B 195 41.733 -18.213 27.167 1.00 69.55 C
+ATOM 5574 CD GLU B 195 41.131 -19.369 27.937 1.00 72.47 C
+ATOM 5575 OE1 GLU B 195 41.790 -19.857 28.881 1.00 73.48 O
+ATOM 5576 OE2 GLU B 195 40.003 -19.790 27.598 1.00 73.08 O
+ATOM 5577 N LYS B 196 40.511 -14.780 27.691 1.00 62.36 N
+ATOM 5578 CA LYS B 196 39.264 -14.138 27.302 1.00 60.33 C
+ATOM 5579 C LYS B 196 39.524 -12.846 26.527 1.00 58.27 C
+ATOM 5580 O LYS B 196 39.005 -12.659 25.429 1.00 56.62 O
+ATOM 5581 CB LYS B 196 38.423 -13.854 28.550 1.00 61.03 C
+ATOM 5582 CG LYS B 196 38.009 -15.115 29.300 1.00 62.03 C
+ATOM 5583 CD LYS B 196 37.123 -14.798 30.498 1.00 64.33 C
+ATOM 5584 CE LYS B 196 36.631 -16.073 31.179 1.00 66.30 C
+ATOM 5585 NZ LYS B 196 35.775 -15.793 32.368 1.00 68.10 N
+ATOM 5586 N LEU B 197 40.341 -11.967 27.100 1.00 56.05 N
+ATOM 5587 CA LEU B 197 40.680 -10.702 26.468 1.00 54.65 C
+ATOM 5588 C LEU B 197 41.122 -10.856 25.012 1.00 56.48 C
+ATOM 5589 O LEU B 197 40.586 -10.195 24.120 1.00 56.45 O
+ATOM 5590 CB LEU B 197 41.782 -10.001 27.263 1.00 52.81 C
+ATOM 5591 CG LEU B 197 42.379 -8.733 26.645 1.00 51.83 C
+ATOM 5592 CD1 LEU B 197 41.274 -7.729 26.330 1.00 52.30 C
+ATOM 5593 CD2 LEU B 197 43.387 -8.138 27.598 1.00 48.99 C
+ATOM 5594 N LEU B 198 42.098 -11.726 24.768 1.00 57.67 N
+ATOM 5595 CA LEU B 198 42.589 -11.933 23.412 1.00 57.71 C
+ATOM 5596 C LEU B 198 41.537 -12.590 22.528 1.00 56.25 C
+ATOM 5597 O LEU B 198 41.523 -12.388 21.312 1.00 56.94 O
+ATOM 5598 CB LEU B 198 43.875 -12.768 23.427 1.00 59.02 C
+ATOM 5599 CG LEU B 198 45.057 -12.118 24.160 1.00 61.31 C
+ATOM 5600 CD1 LEU B 198 46.283 -13.013 24.047 1.00 62.36 C
+ATOM 5601 CD2 LEU B 198 45.356 -10.743 23.570 1.00 61.03 C
+ATOM 5602 N PHE B 199 40.650 -13.372 23.130 1.00 53.72 N
+ATOM 5603 CA PHE B 199 39.599 -14.014 22.351 1.00 53.36 C
+ATOM 5604 C PHE B 199 38.620 -12.944 21.860 1.00 53.09 C
+ATOM 5605 O PHE B 199 38.160 -12.980 20.715 1.00 52.96 O
+ATOM 5606 CB PHE B 199 38.839 -15.037 23.194 1.00 52.71 C
+ATOM 5607 CG PHE B 199 37.617 -15.584 22.512 1.00 54.10 C
+ATOM 5608 CD1 PHE B 199 37.733 -16.530 21.501 1.00 54.62 C
+ATOM 5609 CD2 PHE B 199 36.351 -15.114 22.847 1.00 54.57 C
+ATOM 5610 CE1 PHE B 199 36.601 -17.001 20.828 1.00 55.85 C
+ATOM 5611 CE2 PHE B 199 35.215 -15.575 22.182 1.00 54.99 C
+ATOM 5612 CZ PHE B 199 35.341 -16.521 21.170 1.00 56.01 C
+ATOM 5613 N PHE B 200 38.308 -11.995 22.739 1.00 51.12 N
+ATOM 5614 CA PHE B 200 37.384 -10.916 22.418 1.00 49.54 C
+ATOM 5615 C PHE B 200 38.005 -9.871 21.503 1.00 48.10 C
+ATOM 5616 O PHE B 200 37.368 -9.406 20.564 1.00 45.62 O
+ATOM 5617 CB PHE B 200 36.902 -10.240 23.703 1.00 48.71 C
+ATOM 5618 CG PHE B 200 36.027 -9.040 23.469 1.00 46.81 C
+ATOM 5619 CD1 PHE B 200 36.521 -7.754 23.664 1.00 46.30 C
+ATOM 5620 CD2 PHE B 200 34.713 -9.195 23.044 1.00 45.24 C
+ATOM 5621 CE1 PHE B 200 35.715 -6.637 23.439 1.00 45.47 C
+ATOM 5622 CE2 PHE B 200 33.901 -8.086 22.816 1.00 44.43 C
+ATOM 5623 CZ PHE B 200 34.402 -6.806 23.014 1.00 42.62 C
+ATOM 5624 N PHE B 201 39.254 -9.520 21.786 1.00 48.35 N
+ATOM 5625 CA PHE B 201 39.972 -8.510 21.023 1.00 49.46 C
+ATOM 5626 C PHE B 201 39.998 -8.749 19.520 1.00 49.57 C
+ATOM 5627 O PHE B 201 39.910 -7.802 18.746 1.00 49.45 O
+ATOM 5628 CB PHE B 201 41.407 -8.380 21.539 1.00 50.68 C
+ATOM 5629 CG PHE B 201 42.109 -7.137 21.069 1.00 52.05 C
+ATOM 5630 CD1 PHE B 201 41.666 -5.879 21.474 1.00 52.73 C
+ATOM 5631 CD2 PHE B 201 43.207 -7.221 20.219 1.00 53.11 C
+ATOM 5632 CE1 PHE B 201 42.307 -4.720 21.040 1.00 52.99 C
+ATOM 5633 CE2 PHE B 201 43.859 -6.068 19.777 1.00 53.80 C
+ATOM 5634 CZ PHE B 201 43.407 -4.813 20.189 1.00 54.15 C
+ATOM 5635 N VAL B 202 40.123 -10.001 19.096 1.00 50.21 N
+ATOM 5636 CA VAL B 202 40.163 -10.278 17.666 1.00 50.75 C
+ATOM 5637 C VAL B 202 38.877 -9.820 16.976 1.00 52.05 C
+ATOM 5638 O VAL B 202 38.925 -9.016 16.044 1.00 52.25 O
+ATOM 5639 CB VAL B 202 40.416 -11.779 17.389 1.00 51.80 C
+ATOM 5640 CG1 VAL B 202 40.284 -12.074 15.900 1.00 48.33 C
+ATOM 5641 CG2 VAL B 202 41.810 -12.157 17.873 1.00 51.13 C
+ATOM 5642 N PRO B 203 37.709 -10.321 17.418 1.00 52.78 N
+ATOM 5643 CA PRO B 203 36.465 -9.887 16.770 1.00 51.25 C
+ATOM 5644 C PRO B 203 36.259 -8.391 16.998 1.00 50.38 C
+ATOM 5645 O PRO B 203 35.796 -7.669 16.116 1.00 50.21 O
+ATOM 5646 CB PRO B 203 35.392 -10.717 17.478 1.00 51.82 C
+ATOM 5647 CG PRO B 203 36.129 -11.937 17.926 1.00 53.27 C
+ATOM 5648 CD PRO B 203 37.434 -11.357 18.427 1.00 53.26 C
+ATOM 5649 N PHE B 204 36.613 -7.932 18.193 1.00 47.83 N
+ATOM 5650 CA PHE B 204 36.459 -6.532 18.542 1.00 47.25 C
+ATOM 5651 C PHE B 204 37.165 -5.624 17.542 1.00 48.32 C
+ATOM 5652 O PHE B 204 36.554 -4.711 16.989 1.00 48.32 O
+ATOM 5653 CB PHE B 204 36.990 -6.284 19.955 1.00 44.81 C
+ATOM 5654 CG PHE B 204 37.112 -4.831 20.310 1.00 43.77 C
+ATOM 5655 CD1 PHE B 204 38.358 -4.210 20.336 1.00 42.23 C
+ATOM 5656 CD2 PHE B 204 35.981 -4.075 20.605 1.00 41.34 C
+ATOM 5657 CE1 PHE B 204 38.474 -2.853 20.653 1.00 40.66 C
+ATOM 5658 CE2 PHE B 204 36.090 -2.720 20.921 1.00 39.13 C
+ATOM 5659 CZ PHE B 204 37.336 -2.110 20.946 1.00 36.54 C
+ATOM 5660 N LEU B 205 38.447 -5.886 17.310 1.00 48.87 N
+ATOM 5661 CA LEU B 205 39.253 -5.101 16.381 1.00 50.01 C
+ATOM 5662 C LEU B 205 38.716 -5.203 14.959 1.00 50.14 C
+ATOM 5663 O LEU B 205 38.611 -4.205 14.252 1.00 50.33 O
+ATOM 5664 CB LEU B 205 40.703 -5.583 16.429 1.00 51.94 C
+ATOM 5665 CG LEU B 205 41.772 -4.866 15.605 1.00 53.68 C
+ATOM 5666 CD1 LEU B 205 43.143 -5.238 16.150 1.00 53.59 C
+ATOM 5667 CD2 LEU B 205 41.656 -5.246 14.136 1.00 54.85 C
+ATOM 5668 N LEU B 206 38.367 -6.416 14.552 1.00 49.81 N
+ATOM 5669 CA LEU B 206 37.846 -6.661 13.217 1.00 48.74 C
+ATOM 5670 C LEU B 206 36.522 -5.924 12.991 1.00 48.97 C
+ATOM 5671 O LEU B 206 36.355 -5.228 11.989 1.00 48.14 O
+ATOM 5672 CB LEU B 206 37.674 -8.173 13.012 1.00 50.67 C
+ATOM 5673 CG LEU B 206 37.320 -8.767 11.644 1.00 51.93 C
+ATOM 5674 CD1 LEU B 206 35.836 -8.613 11.369 1.00 53.54 C
+ATOM 5675 CD2 LEU B 206 38.158 -8.096 10.564 1.00 54.86 C
+ATOM 5676 N CYS B 207 35.586 -6.066 13.924 1.00 48.35 N
+ATOM 5677 CA CYS B 207 34.284 -5.413 13.797 1.00 47.61 C
+ATOM 5678 C CYS B 207 34.362 -3.889 13.873 1.00 45.90 C
+ATOM 5679 O CYS B 207 33.713 -3.190 13.092 1.00 45.17 O
+ATOM 5680 CB CYS B 207 33.322 -5.943 14.864 1.00 47.31 C
+ATOM 5681 SG CYS B 207 32.711 -7.610 14.506 1.00 53.04 S
+ATOM 5682 N SER B 208 35.159 -3.380 14.808 1.00 42.74 N
+ATOM 5683 CA SER B 208 35.322 -1.946 14.969 1.00 42.41 C
+ATOM 5684 C SER B 208 35.923 -1.303 13.723 1.00 43.75 C
+ATOM 5685 O SER B 208 35.506 -0.218 13.316 1.00 43.88 O
+ATOM 5686 CB SER B 208 36.213 -1.644 16.170 1.00 41.09 C
+ATOM 5687 OG SER B 208 35.591 -2.050 17.374 1.00 45.22 O
+ATOM 5688 N SER B 209 36.905 -1.973 13.124 1.00 43.01 N
+ATOM 5689 CA SER B 209 37.564 -1.455 11.929 1.00 42.28 C
+ATOM 5690 C SER B 209 36.600 -1.286 10.768 1.00 39.69 C
+ATOM 5691 O SER B 209 36.600 -0.251 10.106 1.00 40.69 O
+ATOM 5692 CB SER B 209 38.710 -2.375 11.504 1.00 43.85 C
+ATOM 5693 OG SER B 209 39.748 -2.354 12.464 1.00 49.38 O
+ATOM 5694 N ILE B 210 35.788 -2.304 10.518 1.00 37.32 N
+ATOM 5695 CA ILE B 210 34.825 -2.245 9.433 1.00 37.67 C
+ATOM 5696 C ILE B 210 33.793 -1.147 9.696 1.00 38.49 C
+ATOM 5697 O ILE B 210 33.474 -0.368 8.802 1.00 37.22 O
+ATOM 5698 CB ILE B 210 34.093 -3.593 9.249 1.00 37.23 C
+ATOM 5699 CG1 ILE B 210 35.095 -4.690 8.864 1.00 37.75 C
+ATOM 5700 CG2 ILE B 210 33.031 -3.466 8.154 1.00 37.26 C
+ATOM 5701 CD1 ILE B 210 34.477 -6.066 8.718 0.00 37.50 C
+ATOM 5702 N LEU B 211 33.271 -1.082 10.921 1.00 38.64 N
+ATOM 5703 CA LEU B 211 32.284 -0.060 11.252 1.00 36.66 C
+ATOM 5704 C LEU B 211 32.887 1.330 11.117 1.00 35.72 C
+ATOM 5705 O LEU B 211 32.245 2.243 10.595 1.00 34.00 O
+ATOM 5706 CB LEU B 211 31.732 -0.269 12.667 1.00 35.30 C
+ATOM 5707 CG LEU B 211 30.839 -1.511 12.798 1.00 37.55 C
+ATOM 5708 CD1 LEU B 211 30.470 -1.744 14.256 1.00 35.81 C
+ATOM 5709 CD2 LEU B 211 29.587 -1.333 11.941 1.00 36.03 C
+ATOM 5710 N LEU B 212 34.122 1.490 11.576 1.00 35.76 N
+ATOM 5711 CA LEU B 212 34.790 2.782 11.483 1.00 36.98 C
+ATOM 5712 C LEU B 212 35.012 3.195 10.034 1.00 36.83 C
+ATOM 5713 O LEU B 212 34.982 4.379 9.716 1.00 38.59 O
+ATOM 5714 CB LEU B 212 36.126 2.757 12.222 1.00 36.33 C
+ATOM 5715 CG LEU B 212 36.008 2.838 13.745 1.00 38.53 C
+ATOM 5716 CD1 LEU B 212 37.374 2.630 14.385 1.00 38.94 C
+ATOM 5717 CD2 LEU B 212 35.425 4.180 14.140 1.00 35.48 C
+ATOM 5718 N SER B 213 35.216 2.222 9.152 1.00 34.97 N
+ATOM 5719 CA SER B 213 35.435 2.537 7.750 1.00 34.21 C
+ATOM 5720 C SER B 213 34.114 2.866 7.062 1.00 34.99 C
+ATOM 5721 O SER B 213 34.117 3.411 5.959 1.00 35.26 O
+ATOM 5722 CB SER B 213 36.128 1.378 7.032 1.00 33.09 C
+ATOM 5723 OG SER B 213 35.231 0.301 6.826 1.00 39.83 O
+ATOM 5724 N LEU B 214 32.997 2.524 7.714 1.00 34.06 N
+ATOM 5725 CA LEU B 214 31.643 2.809 7.213 1.00 32.93 C
+ATOM 5726 C LEU B 214 31.109 4.016 7.982 1.00 33.31 C
+ATOM 5727 O LEU B 214 29.930 4.361 7.902 1.00 33.99 O
+ATOM 5728 CB LEU B 214 30.697 1.630 7.463 1.00 33.85 C
+ATOM 5729 CG LEU B 214 30.775 0.395 6.573 1.00 36.46 C
+ATOM 5730 CD1 LEU B 214 29.898 -0.694 7.159 1.00 38.28 C
+ATOM 5731 CD2 LEU B 214 30.332 0.747 5.152 1.00 37.62 C
+ATOM 5732 N SER B 215 31.999 4.631 8.747 1.00 31.61 N
+ATOM 5733 CA SER B 215 31.686 5.790 9.565 1.00 33.82 C
+ATOM 5734 C SER B 215 30.758 6.809 8.918 1.00 33.68 C
+ATOM 5735 O SER B 215 29.675 7.096 9.430 1.00 32.64 O
+ATOM 5736 CB SER B 215 32.979 6.501 9.945 1.00 32.80 C
+ATOM 5737 OG SER B 215 33.099 6.539 11.340 1.00 41.51 O
+ATOM 5738 N TRP B 216 31.206 7.369 7.800 1.00 32.16 N
+ATOM 5739 CA TRP B 216 30.440 8.387 7.105 1.00 31.18 C
+ATOM 5740 C TRP B 216 29.210 7.813 6.428 1.00 31.11 C
+ATOM 5741 O TRP B 216 28.165 8.456 6.377 1.00 29.11 O
+ATOM 5742 CB TRP B 216 31.318 9.092 6.067 1.00 28.73 C
+ATOM 5743 CG TRP B 216 30.601 10.189 5.353 1.00 28.20 C
+ATOM 5744 CD1 TRP B 216 30.374 11.461 5.811 1.00 25.25 C
+ATOM 5745 CD2 TRP B 216 29.966 10.100 4.073 1.00 24.05 C
+ATOM 5746 NE1 TRP B 216 29.634 12.164 4.890 1.00 29.80 N
+ATOM 5747 CE2 TRP B 216 29.369 11.354 3.815 1.00 27.26 C
+ATOM 5748 CE3 TRP B 216 29.841 9.079 3.122 1.00 25.28 C
+ATOM 5749 CZ2 TRP B 216 28.652 11.619 2.636 1.00 23.92 C
+ATOM 5750 CZ3 TRP B 216 29.127 9.337 1.950 1.00 25.36 C
+ATOM 5751 CH2 TRP B 216 28.541 10.603 1.720 1.00 24.03 C
+ATOM 5752 N ARG B 217 29.330 6.601 5.909 1.00 31.78 N
+ATOM 5753 CA ARG B 217 28.205 5.986 5.229 1.00 33.55 C
+ATOM 5754 C ARG B 217 27.022 5.772 6.177 1.00 33.66 C
+ATOM 5755 O ARG B 217 25.876 5.713 5.735 1.00 31.47 O
+ATOM 5756 CB ARG B 217 28.621 4.658 4.603 1.00 33.67 C
+ATOM 5757 CG ARG B 217 27.728 4.252 3.444 1.00 37.49 C
+ATOM 5758 CD ARG B 217 28.555 4.080 2.194 1.00 39.11 C
+ATOM 5759 NE ARG B 217 27.871 4.603 1.020 1.00 43.10 N
+ATOM 5760 CZ ARG B 217 28.415 5.462 0.164 1.00 41.60 C
+ATOM 5761 NH1 ARG B 217 27.716 5.883 -0.880 1.00 44.40 N
+ATOM 5762 NH2 ARG B 217 29.654 5.904 0.353 1.00 41.42 N
+ATOM 5763 N LEU B 218 27.295 5.666 7.476 1.00 33.67 N
+ATOM 5764 CA LEU B 218 26.223 5.478 8.450 1.00 34.45 C
+ATOM 5765 C LEU B 218 25.259 6.653 8.408 1.00 31.62 C
+ATOM 5766 O LEU B 218 24.073 6.494 8.673 1.00 30.77 O
+ATOM 5767 CB LEU B 218 26.781 5.334 9.873 1.00 39.37 C
+ATOM 5768 CG LEU B 218 27.503 4.026 10.210 1.00 45.28 C
+ATOM 5769 CD1 LEU B 218 27.900 4.041 11.682 1.00 48.56 C
+ATOM 5770 CD2 LEU B 218 26.594 2.826 9.917 1.00 46.98 C
+ATOM 5771 N ASN B 219 25.768 7.835 8.080 1.00 29.69 N
+ATOM 5772 CA ASN B 219 24.914 9.013 8.003 1.00 28.98 C
+ATOM 5773 C ASN B 219 23.779 8.783 7.019 1.00 27.87 C
+ATOM 5774 O ASN B 219 22.669 9.259 7.223 1.00 27.50 O
+ATOM 5775 CB ASN B 219 25.710 10.246 7.566 1.00 27.96 C
+ATOM 5776 CG ASN B 219 26.677 10.726 8.628 1.00 31.82 C
+ATOM 5777 OD1 ASN B 219 26.408 10.622 9.820 1.00 33.19 O
+ATOM 5778 ND2 ASN B 219 27.805 11.275 8.196 1.00 33.49 N
+ATOM 5779 N LEU B 220 24.069 8.040 5.957 1.00 29.74 N
+ATOM 5780 CA LEU B 220 23.102 7.741 4.907 1.00 31.58 C
+ATOM 5781 C LEU B 220 21.958 6.820 5.322 1.00 33.32 C
+ATOM 5782 O LEU B 220 20.922 6.786 4.655 1.00 29.49 O
+ATOM 5783 CB LEU B 220 23.829 7.149 3.706 1.00 33.00 C
+ATOM 5784 CG LEU B 220 24.943 8.066 3.206 1.00 33.14 C
+ATOM 5785 CD1 LEU B 220 25.728 7.352 2.128 1.00 35.02 C
+ATOM 5786 CD2 LEU B 220 24.345 9.377 2.687 1.00 34.42 C
+ATOM 5787 N LEU B 221 22.141 6.067 6.405 1.00 36.42 N
+ATOM 5788 CA LEU B 221 21.075 5.192 6.893 1.00 41.29 C
+ATOM 5789 C LEU B 221 19.918 6.031 7.442 1.00 42.22 C
+ATOM 5790 O LEU B 221 18.855 5.500 7.757 1.00 44.73 O
+ATOM 5791 CB LEU B 221 21.582 4.272 8.006 1.00 43.90 C
+ATOM 5792 CG LEU B 221 22.369 3.019 7.616 1.00 47.17 C
+ATOM 5793 CD1 LEU B 221 22.762 2.259 8.874 1.00 49.66 C
+ATOM 5794 CD2 LEU B 221 21.519 2.137 6.722 1.00 48.66 C
+ATOM 5795 N SER B 222 20.136 7.337 7.553 1.00 41.41 N
+ATOM 5796 CA SER B 222 19.130 8.264 8.067 1.00 44.28 C
+ATOM 5797 C SER B 222 18.234 8.815 6.946 1.00 45.20 C
+ATOM 5798 O SER B 222 17.308 9.581 7.196 1.00 44.73 O
+ATOM 5799 CB SER B 222 19.828 9.427 8.788 1.00 47.28 C
+ATOM 5800 OG SER B 222 20.829 8.953 9.694 1.00 51.49 O
+ATOM 5801 N LEU B 223 18.516 8.420 5.711 1.00 46.50 N
+ATOM 5802 CA LEU B 223 17.743 8.873 4.558 1.00 47.93 C
+ATOM 5803 C LEU B 223 16.450 8.083 4.332 1.00 49.38 C
+ATOM 5804 O LEU B 223 16.254 7.011 4.899 1.00 48.66 O
+ATOM 5805 CB LEU B 223 18.610 8.788 3.299 1.00 47.16 C
+ATOM 5806 CG LEU B 223 19.490 9.979 2.895 1.00 48.05 C
+ATOM 5807 CD1 LEU B 223 19.676 10.941 4.044 1.00 50.09 C
+ATOM 5808 CD2 LEU B 223 20.822 9.455 2.401 1.00 48.70 C
+ATOM 5809 N ASP B 224 15.557 8.635 3.515 1.00 50.85 N
+ATOM 5810 CA ASP B 224 14.316 7.947 3.194 1.00 52.01 C
+ATOM 5811 C ASP B 224 14.507 7.253 1.846 1.00 52.65 C
+ATOM 5812 O ASP B 224 15.373 7.634 1.045 1.00 49.95 O
+ATOM 5813 CB ASP B 224 13.136 8.922 3.116 1.00 54.76 C
+ATOM 5814 CG ASP B 224 12.064 8.634 4.169 1.00 59.82 C
+ATOM 5815 OD1 ASP B 224 10.952 9.202 4.065 1.00 61.16 O
+ATOM 5816 OD2 ASP B 224 12.332 7.845 5.109 1.00 61.94 O
+ATOM 5817 N GLU B 225 13.690 6.233 1.613 1.00 52.49 N
+ATOM 5818 CA GLU B 225 13.739 5.436 0.400 1.00 51.58 C
+ATOM 5819 C GLU B 225 14.064 6.220 -0.876 1.00 50.74 C
+ATOM 5820 O GLU B 225 15.040 5.919 -1.566 1.00 49.91 O
+ATOM 5821 CB GLU B 225 12.407 4.700 0.236 1.00 53.82 C
+ATOM 5822 CG GLU B 225 12.412 3.602 -0.821 1.00 60.04 C
+ATOM 5823 CD GLU B 225 11.110 2.805 -0.844 1.00 63.50 C
+ATOM 5824 OE1 GLU B 225 11.035 1.795 -1.578 1.00 65.71 O
+ATOM 5825 OE2 GLU B 225 10.161 3.189 -0.130 1.00 65.12 O
+ATOM 5826 N LYS B 226 13.258 7.228 -1.185 1.00 49.87 N
+ATOM 5827 CA LYS B 226 13.463 7.999 -2.406 1.00 49.61 C
+ATOM 5828 C LYS B 226 14.840 8.638 -2.555 1.00 47.86 C
+ATOM 5829 O LYS B 226 15.448 8.550 -3.627 1.00 47.02 O
+ATOM 5830 CB LYS B 226 12.372 9.064 -2.557 1.00 51.78 C
+ATOM 5831 CG LYS B 226 10.956 8.513 -2.441 1.00 56.10 C
+ATOM 5832 CD LYS B 226 9.925 9.495 -2.976 1.00 58.90 C
+ATOM 5833 CE LYS B 226 8.599 9.364 -2.239 1.00 61.08 C
+ATOM 5834 NZ LYS B 226 8.091 7.966 -2.228 1.00 62.76 N
+ATOM 5835 N GLU B 227 15.341 9.279 -1.501 1.00 46.54 N
+ATOM 5836 CA GLU B 227 16.656 9.908 -1.590 1.00 44.57 C
+ATOM 5837 C GLU B 227 17.737 8.835 -1.686 1.00 43.45 C
+ATOM 5838 O GLU B 227 18.682 8.955 -2.477 1.00 39.26 O
+ATOM 5839 CB GLU B 227 16.925 10.814 -0.384 1.00 44.92 C
+ATOM 5840 CG GLU B 227 18.190 11.664 -0.545 1.00 44.12 C
+ATOM 5841 CD GLU B 227 18.112 12.593 -1.743 1.00 45.78 C
+ATOM 5842 OE1 GLU B 227 19.147 13.185 -2.124 1.00 46.88 O
+ATOM 5843 OE2 GLU B 227 17.008 12.739 -2.305 1.00 46.28 O
+ATOM 5844 N ALA B 228 17.587 7.785 -0.881 1.00 43.96 N
+ATOM 5845 CA ALA B 228 18.535 6.674 -0.889 1.00 45.11 C
+ATOM 5846 C ALA B 228 18.653 6.123 -2.309 1.00 46.71 C
+ATOM 5847 O ALA B 228 19.755 5.884 -2.808 1.00 47.88 O
+ATOM 5848 CB ALA B 228 18.065 5.582 0.057 1.00 43.76 C
+ATOM 5849 N LYS B 229 17.513 5.942 -2.963 1.00 46.94 N
+ATOM 5850 CA LYS B 229 17.493 5.425 -4.324 1.00 49.26 C
+ATOM 5851 C LYS B 229 18.204 6.402 -5.251 1.00 50.21 C
+ATOM 5852 O LYS B 229 19.019 6.002 -6.088 1.00 51.02 O
+ATOM 5853 CB LYS B 229 16.044 5.233 -4.793 1.00 51.65 C
+ATOM 5854 CG LYS B 229 15.856 4.181 -5.880 1.00 53.66 C
+ATOM 5855 CD LYS B 229 16.518 4.581 -7.181 1.00 56.69 C
+ATOM 5856 CE LYS B 229 16.370 3.479 -8.220 1.00 59.04 C
+ATOM 5857 NZ LYS B 229 16.910 2.183 -7.713 1.00 60.51 N
+ATOM 5858 N ALA B 230 17.882 7.684 -5.107 1.00 49.06 N
+ATOM 5859 CA ALA B 230 18.497 8.710 -5.934 1.00 48.43 C
+ATOM 5860 C ALA B 230 19.997 8.747 -5.675 1.00 46.12 C
+ATOM 5861 O ALA B 230 20.795 8.799 -6.604 1.00 45.11 O
+ATOM 5862 CB ALA B 230 17.875 10.076 -5.633 1.00 50.06 C
+ATOM 5863 N LEU B 231 20.373 8.702 -4.404 1.00 46.64 N
+ATOM 5864 CA LEU B 231 21.782 8.743 -4.026 1.00 47.39 C
+ATOM 5865 C LEU B 231 22.484 7.402 -4.224 1.00 48.24 C
+ATOM 5866 O LEU B 231 23.634 7.227 -3.809 1.00 50.07 O
+ATOM 5867 CB LEU B 231 21.917 9.207 -2.572 1.00 44.73 C
+ATOM 5868 CG LEU B 231 21.415 10.639 -2.339 1.00 43.80 C
+ATOM 5869 CD1 LEU B 231 21.640 11.048 -0.888 1.00 41.07 C
+ATOM 5870 CD2 LEU B 231 22.141 11.585 -3.282 1.00 39.84 C
+ATOM 5871 N GLY B 232 21.780 6.466 -4.861 1.00 48.44 N
+ATOM 5872 CA GLY B 232 22.331 5.151 -5.138 1.00 45.78 C
+ATOM 5873 C GLY B 232 22.788 4.373 -3.919 1.00 45.09 C
+ATOM 5874 O GLY B 232 23.725 3.582 -4.004 1.00 45.08 O
+ATOM 5875 N VAL B 233 22.127 4.585 -2.789 1.00 43.71 N
+ATOM 5876 CA VAL B 233 22.487 3.893 -1.563 1.00 44.47 C
+ATOM 5877 C VAL B 233 21.774 2.556 -1.458 1.00 46.24 C
+ATOM 5878 O VAL B 233 20.554 2.480 -1.582 1.00 46.93 O
+ATOM 5879 CB VAL B 233 22.127 4.732 -0.318 1.00 43.41 C
+ATOM 5880 CG1 VAL B 233 22.535 3.987 0.940 1.00 44.19 C
+ATOM 5881 CG2 VAL B 233 22.824 6.091 -0.381 1.00 42.83 C
+ATOM 5882 N LYS B 234 22.545 1.500 -1.233 1.00 49.12 N
+ATOM 5883 CA LYS B 234 21.988 0.158 -1.085 1.00 52.16 C
+ATOM 5884 C LYS B 234 21.662 -0.013 0.392 1.00 50.68 C
+ATOM 5885 O LYS B 234 22.428 -0.607 1.148 1.00 50.58 O
+ATOM 5886 CB LYS B 234 23.011 -0.896 -1.527 1.00 55.79 C
+ATOM 5887 CG LYS B 234 23.529 -0.717 -2.950 1.00 58.83 C
+ATOM 5888 CD LYS B 234 22.381 -0.656 -3.957 1.00 63.56 C
+ATOM 5889 CE LYS B 234 22.893 -0.648 -5.395 1.00 65.71 C
+ATOM 5890 NZ LYS B 234 23.578 -1.934 -5.740 1.00 67.62 N
+ATOM 5891 N MET B 235 20.517 0.530 0.788 1.00 50.80 N
+ATOM 5892 CA MET B 235 20.058 0.498 2.169 1.00 50.11 C
+ATOM 5893 C MET B 235 20.041 -0.884 2.814 1.00 49.03 C
+ATOM 5894 O MET B 235 20.655 -1.084 3.859 1.00 48.56 O
+ATOM 5895 CB MET B 235 18.664 1.116 2.256 1.00 51.54 C
+ATOM 5896 CG MET B 235 18.183 1.380 3.675 1.00 55.72 C
+ATOM 5897 SD MET B 235 19.122 2.688 4.512 1.00 60.05 S
+ATOM 5898 CE MET B 235 18.226 4.155 3.988 1.00 56.03 C
+ATOM 5899 N ALA B 236 19.337 -1.827 2.193 1.00 48.01 N
+ATOM 5900 CA ALA B 236 19.214 -3.185 2.716 1.00 47.12 C
+ATOM 5901 C ALA B 236 20.561 -3.822 3.053 1.00 45.90 C
+ATOM 5902 O ALA B 236 20.809 -4.184 4.201 1.00 46.55 O
+ATOM 5903 CB ALA B 236 18.442 -4.062 1.723 1.00 48.79 C
+ATOM 5904 N PRO B 237 21.446 -3.972 2.059 1.00 44.25 N
+ATOM 5905 CA PRO B 237 22.761 -4.571 2.311 1.00 44.02 C
+ATOM 5906 C PRO B 237 23.524 -3.887 3.446 1.00 43.45 C
+ATOM 5907 O PRO B 237 24.058 -4.548 4.336 1.00 43.62 O
+ATOM 5908 CB PRO B 237 23.476 -4.400 0.973 1.00 43.39 C
+ATOM 5909 CG PRO B 237 22.369 -4.515 -0.007 1.00 43.12 C
+ATOM 5910 CD PRO B 237 21.267 -3.693 0.624 1.00 43.29 C
+ATOM 5911 N LEU B 238 23.577 -2.558 3.392 1.00 43.00 N
+ATOM 5912 CA LEU B 238 24.283 -1.756 4.389 1.00 41.63 C
+ATOM 5913 C LEU B 238 23.726 -1.972 5.793 1.00 40.61 C
+ATOM 5914 O LEU B 238 24.473 -2.188 6.749 1.00 38.40 O
+ATOM 5915 CB LEU B 238 24.182 -0.269 4.018 1.00 43.07 C
+ATOM 5916 CG LEU B 238 24.693 0.746 5.050 1.00 44.54 C
+ATOM 5917 CD1 LEU B 238 26.195 0.589 5.215 1.00 43.58 C
+ATOM 5918 CD2 LEU B 238 24.347 2.168 4.604 1.00 44.47 C
+ATOM 5919 N ARG B 239 22.404 -1.906 5.894 1.00 39.25 N
+ATOM 5920 CA ARG B 239 21.693 -2.067 7.149 1.00 41.73 C
+ATOM 5921 C ARG B 239 21.999 -3.422 7.797 1.00 42.59 C
+ATOM 5922 O ARG B 239 22.303 -3.494 8.992 1.00 42.97 O
+ATOM 5923 CB ARG B 239 20.197 -1.911 6.876 1.00 44.41 C
+ATOM 5924 CG ARG B 239 19.332 -1.680 8.089 1.00 47.49 C
+ATOM 5925 CD ARG B 239 17.891 -1.380 7.674 1.00 50.98 C
+ATOM 5926 NE ARG B 239 17.722 -0.046 7.093 1.00 52.09 N
+ATOM 5927 CZ ARG B 239 16.567 0.416 6.621 1.00 54.02 C
+ATOM 5928 NH1 ARG B 239 16.492 1.636 6.115 1.00 56.30 N
+ATOM 5929 NH2 ARG B 239 15.481 -0.344 6.650 1.00 54.66 N
+ATOM 5930 N TRP B 240 21.930 -4.490 7.006 1.00 41.95 N
+ATOM 5931 CA TRP B 240 22.215 -5.828 7.505 1.00 43.23 C
+ATOM 5932 C TRP B 240 23.680 -6.009 7.881 1.00 43.05 C
+ATOM 5933 O TRP B 240 23.989 -6.706 8.846 1.00 42.88 O
+ATOM 5934 CB TRP B 240 21.805 -6.881 6.474 1.00 45.81 C
+ATOM 5935 CG TRP B 240 20.330 -7.070 6.430 1.00 48.08 C
+ATOM 5936 CD1 TRP B 240 19.494 -6.781 5.391 1.00 47.99 C
+ATOM 5937 CD2 TRP B 240 19.500 -7.531 7.502 1.00 49.22 C
+ATOM 5938 NE1 TRP B 240 18.188 -7.028 5.752 1.00 49.98 N
+ATOM 5939 CE2 TRP B 240 18.164 -7.489 7.043 1.00 50.28 C
+ATOM 5940 CE3 TRP B 240 19.756 -7.974 8.808 1.00 50.13 C
+ATOM 5941 CZ2 TRP B 240 17.083 -7.873 7.844 1.00 50.20 C
+ATOM 5942 CZ3 TRP B 240 18.678 -8.357 9.609 1.00 50.31 C
+ATOM 5943 CH2 TRP B 240 17.359 -8.302 9.121 1.00 50.65 C
+ATOM 5944 N LEU B 241 24.581 -5.376 7.133 1.00 41.20 N
+ATOM 5945 CA LEU B 241 26.003 -5.475 7.437 1.00 41.18 C
+ATOM 5946 C LEU B 241 26.243 -4.899 8.831 1.00 41.52 C
+ATOM 5947 O LEU B 241 26.927 -5.504 9.661 1.00 42.25 O
+ATOM 5948 CB LEU B 241 26.834 -4.688 6.420 1.00 40.88 C
+ATOM 5949 CG LEU B 241 28.275 -5.152 6.149 1.00 41.40 C
+ATOM 5950 CD1 LEU B 241 29.152 -3.939 5.962 1.00 41.55 C
+ATOM 5951 CD2 LEU B 241 28.806 -6.012 7.280 1.00 42.14 C
+ATOM 5952 N VAL B 242 25.678 -3.720 9.077 1.00 40.23 N
+ATOM 5953 CA VAL B 242 25.817 -3.049 10.366 1.00 39.98 C
+ATOM 5954 C VAL B 242 25.145 -3.863 11.480 1.00 39.43 C
+ATOM 5955 O VAL B 242 25.683 -3.980 12.576 1.00 37.04 O
+ATOM 5956 CB VAL B 242 25.204 -1.625 10.310 1.00 40.00 C
+ATOM 5957 CG1 VAL B 242 25.241 -0.971 11.680 1.00 42.01 C
+ATOM 5958 CG2 VAL B 242 25.968 -0.783 9.312 1.00 39.94 C
+ATOM 5959 N ILE B 243 23.970 -4.424 11.201 1.00 39.63 N
+ATOM 5960 CA ILE B 243 23.284 -5.229 12.204 1.00 40.66 C
+ATOM 5961 C ILE B 243 24.148 -6.432 12.598 1.00 42.52 C
+ATOM 5962 O ILE B 243 24.287 -6.734 13.787 1.00 42.46 O
+ATOM 5963 CB ILE B 243 21.907 -5.746 11.703 1.00 40.70 C
+ATOM 5964 CG1 ILE B 243 20.886 -4.599 11.670 1.00 38.19 C
+ATOM 5965 CG2 ILE B 243 21.417 -6.882 12.603 1.00 39.18 C
+ATOM 5966 CD1 ILE B 243 19.523 -5.002 11.146 0.00 39.18 C
+ATOM 5967 N PHE B 244 24.733 -7.109 11.609 1.00 42.27 N
+ATOM 5968 CA PHE B 244 25.570 -8.272 11.887 1.00 43.63 C
+ATOM 5969 C PHE B 244 26.860 -7.925 12.621 1.00 42.78 C
+ATOM 5970 O PHE B 244 27.281 -8.653 13.515 1.00 43.51 O
+ATOM 5971 CB PHE B 244 25.891 -9.039 10.595 1.00 47.58 C
+ATOM 5972 CG PHE B 244 24.755 -9.916 10.113 1.00 53.31 C
+ATOM 5973 CD1 PHE B 244 23.990 -9.557 9.002 1.00 53.99 C
+ATOM 5974 CD2 PHE B 244 24.430 -11.093 10.791 1.00 54.26 C
+ATOM 5975 CE1 PHE B 244 22.917 -10.355 8.574 1.00 53.83 C
+ATOM 5976 CE2 PHE B 244 23.359 -11.893 10.369 1.00 54.77 C
+ATOM 5977 CZ PHE B 244 22.603 -11.520 9.259 1.00 54.07 C
+ATOM 5978 N LEU B 245 27.479 -6.809 12.259 1.00 41.36 N
+ATOM 5979 CA LEU B 245 28.715 -6.390 12.910 1.00 40.61 C
+ATOM 5980 C LEU B 245 28.484 -5.964 14.354 1.00 40.84 C
+ATOM 5981 O LEU B 245 29.290 -6.269 15.233 1.00 41.19 O
+ATOM 5982 CB LEU B 245 29.363 -5.238 12.139 1.00 40.67 C
+ATOM 5983 CG LEU B 245 29.892 -5.595 10.747 1.00 43.00 C
+ATOM 5984 CD1 LEU B 245 30.330 -4.334 10.023 1.00 41.89 C
+ATOM 5985 CD2 LEU B 245 31.052 -6.575 10.883 1.00 42.25 C
+ATOM 5986 N SER B 246 27.402 -5.242 14.608 1.00 39.48 N
+ATOM 5987 CA SER B 246 27.132 -4.819 15.973 1.00 41.40 C
+ATOM 5988 C SER B 246 26.647 -6.021 16.790 1.00 40.32 C
+ATOM 5989 O SER B 246 26.929 -6.122 17.981 1.00 39.09 O
+ATOM 5990 CB SER B 246 26.100 -3.684 15.993 1.00 40.76 C
+ATOM 5991 OG SER B 246 24.970 -3.997 15.203 1.00 46.64 O
+ATOM 5992 N GLY B 247 25.938 -6.936 16.134 1.00 39.82 N
+ATOM 5993 CA GLY B 247 25.444 -8.121 16.813 1.00 41.11 C
+ATOM 5994 C GLY B 247 26.596 -9.038 17.169 1.00 42.64 C
+ATOM 5995 O GLY B 247 26.640 -9.605 18.260 1.00 43.04 O
+ATOM 5996 N SER B 248 27.538 -9.181 16.245 1.00 43.61 N
+ATOM 5997 CA SER B 248 28.702 -10.022 16.477 1.00 46.64 C
+ATOM 5998 C SER B 248 29.487 -9.492 17.673 1.00 46.54 C
+ATOM 5999 O SER B 248 30.004 -10.251 18.497 1.00 45.84 O
+ATOM 6000 CB SER B 248 29.603 -10.024 15.242 1.00 47.76 C
+ATOM 6001 OG SER B 248 28.925 -10.574 14.124 1.00 52.71 O
+ATOM 6002 N LEU B 249 29.558 -8.173 17.754 1.00 45.97 N
+ATOM 6003 CA LEU B 249 30.279 -7.498 18.813 1.00 46.64 C
+ATOM 6004 C LEU B 249 29.693 -7.823 20.182 1.00 46.46 C
+ATOM 6005 O LEU B 249 30.427 -8.067 21.139 1.00 46.44 O
+ATOM 6006 CB LEU B 249 30.233 -5.993 18.555 1.00 46.46 C
+ATOM 6007 CG LEU B 249 31.400 -5.109 18.987 1.00 48.25 C
+ATOM 6008 CD1 LEU B 249 32.717 -5.783 18.681 1.00 47.73 C
+ATOM 6009 CD2 LEU B 249 31.296 -3.770 18.246 1.00 48.59 C
+ATOM 6010 N VAL B 250 28.368 -7.840 20.270 1.00 45.74 N
+ATOM 6011 CA VAL B 250 27.698 -8.114 21.533 1.00 45.27 C
+ATOM 6012 C VAL B 250 27.783 -9.582 21.935 1.00 44.83 C
+ATOM 6013 O VAL B 250 28.026 -9.894 23.102 1.00 42.00 O
+ATOM 6014 CB VAL B 250 26.215 -7.691 21.481 1.00 46.15 C
+ATOM 6015 CG1 VAL B 250 25.552 -7.973 22.810 1.00 47.67 C
+ATOM 6016 CG2 VAL B 250 26.110 -6.211 21.160 1.00 47.46 C
+ATOM 6017 N ALA B 251 27.581 -10.475 20.971 1.00 44.41 N
+ATOM 6018 CA ALA B 251 27.646 -11.907 21.239 1.00 44.15 C
+ATOM 6019 C ALA B 251 29.005 -12.254 21.830 1.00 44.25 C
+ATOM 6020 O ALA B 251 29.088 -12.970 22.831 1.00 43.28 O
+ATOM 6021 CB ALA B 251 27.408 -12.701 19.961 1.00 44.87 C
+ATOM 6022 N CYS B 252 30.071 -11.738 21.224 1.00 41.95 N
+ATOM 6023 CA CYS B 252 31.406 -12.011 21.731 1.00 42.38 C
+ATOM 6024 C CYS B 252 31.596 -11.399 23.112 1.00 43.42 C
+ATOM 6025 O CYS B 252 32.310 -11.951 23.950 1.00 44.07 O
+ATOM 6026 CB CYS B 252 32.466 -11.481 20.766 1.00 42.08 C
+ATOM 6027 SG CYS B 252 32.478 -12.359 19.182 1.00 46.55 S
+ATOM 6028 N GLN B 253 30.950 -10.264 23.355 1.00 43.91 N
+ATOM 6029 CA GLN B 253 31.057 -9.605 24.653 1.00 44.15 C
+ATOM 6030 C GLN B 253 30.378 -10.447 25.733 1.00 43.78 C
+ATOM 6031 O GLN B 253 30.932 -10.650 26.811 1.00 42.63 O
+ATOM 6032 CB GLN B 253 30.430 -8.203 24.596 1.00 44.12 C
+ATOM 6033 CG GLN B 253 30.312 -7.499 25.946 1.00 43.72 C
+ATOM 6034 CD GLN B 253 28.981 -7.760 26.634 1.00 45.59 C
+ATOM 6035 OE1 GLN B 253 28.910 -7.835 27.860 1.00 49.14 O
+ATOM 6036 NE2 GLN B 253 27.919 -7.886 25.847 1.00 43.65 N
+ATOM 6037 N VAL B 254 29.177 -10.932 25.443 1.00 43.10 N
+ATOM 6038 CA VAL B 254 28.449 -11.749 26.402 1.00 44.40 C
+ATOM 6039 C VAL B 254 29.280 -12.991 26.723 1.00 46.11 C
+ATOM 6040 O VAL B 254 29.476 -13.339 27.889 1.00 46.24 O
+ATOM 6041 CB VAL B 254 27.079 -12.175 25.833 1.00 43.11 C
+ATOM 6042 CG1 VAL B 254 26.397 -13.178 26.767 1.00 39.09 C
+ATOM 6043 CG2 VAL B 254 26.202 -10.941 25.651 1.00 43.01 C
+ATOM 6044 N ALA B 255 29.781 -13.628 25.670 1.00 46.28 N
+ATOM 6045 CA ALA B 255 30.594 -14.831 25.774 1.00 46.58 C
+ATOM 6046 C ALA B 255 31.702 -14.751 26.826 1.00 46.90 C
+ATOM 6047 O ALA B 255 31.986 -15.742 27.492 1.00 47.10 O
+ATOM 6048 CB ALA B 255 31.197 -15.163 24.410 1.00 43.76 C
+ATOM 6049 N ILE B 256 32.321 -13.584 26.990 1.00 46.03 N
+ATOM 6050 CA ILE B 256 33.401 -13.460 27.963 1.00 44.61 C
+ATOM 6051 C ILE B 256 33.113 -12.598 29.192 1.00 45.07 C
+ATOM 6052 O ILE B 256 34.000 -12.407 30.031 1.00 44.04 O
+ATOM 6053 CB ILE B 256 34.695 -12.919 27.302 1.00 44.60 C
+ATOM 6054 CG1 ILE B 256 34.550 -11.423 26.995 1.00 43.05 C
+ATOM 6055 CG2 ILE B 256 34.994 -13.710 26.027 1.00 43.63 C
+ATOM 6056 CD1 ILE B 256 35.855 -10.740 26.672 0.00 43.69 C
+ATOM 6057 N SER B 257 31.893 -12.082 29.320 1.00 44.06 N
+ATOM 6058 CA SER B 257 31.588 -11.243 30.474 1.00 45.10 C
+ATOM 6059 C SER B 257 30.117 -11.180 30.875 1.00 45.07 C
+ATOM 6060 O SER B 257 29.736 -10.377 31.729 1.00 45.28 O
+ATOM 6061 CB SER B 257 32.113 -9.823 30.237 1.00 47.19 C
+ATOM 6062 OG SER B 257 31.565 -9.258 29.053 1.00 47.92 O
+ATOM 6063 N GLY B 258 29.289 -12.021 30.268 1.00 44.49 N
+ATOM 6064 CA GLY B 258 27.879 -12.019 30.616 1.00 45.03 C
+ATOM 6065 C GLY B 258 27.070 -10.849 30.079 1.00 46.01 C
+ATOM 6066 O GLY B 258 27.524 -10.091 29.220 1.00 46.11 O
+ATOM 6067 N SER B 259 25.860 -10.703 30.605 1.00 45.63 N
+ATOM 6068 CA SER B 259 24.948 -9.652 30.185 1.00 44.53 C
+ATOM 6069 C SER B 259 25.177 -8.320 30.896 1.00 43.48 C
+ATOM 6070 O SER B 259 24.974 -8.207 32.104 1.00 43.18 O
+ATOM 6071 CB SER B 259 23.507 -10.122 30.403 1.00 46.07 C
+ATOM 6072 OG SER B 259 22.572 -9.115 30.056 1.00 51.73 O
+ATOM 6073 N ILE B 260 25.603 -7.314 30.136 1.00 41.89 N
+ATOM 6074 CA ILE B 260 25.845 -5.980 30.681 1.00 41.73 C
+ATOM 6075 C ILE B 260 24.983 -4.948 29.946 1.00 40.88 C
+ATOM 6076 O ILE B 260 25.042 -4.833 28.723 1.00 41.41 O
+ATOM 6077 CB ILE B 260 27.326 -5.573 30.541 1.00 42.27 C
+ATOM 6078 CG1 ILE B 260 28.230 -6.615 31.215 1.00 42.60 C
+ATOM 6079 CG2 ILE B 260 27.536 -4.191 31.153 1.00 39.13 C
+ATOM 6080 CD1 ILE B 260 29.710 -6.323 31.084 0.00 42.53 C
+ATOM 6081 N GLY B 261 24.187 -4.193 30.690 1.00 40.79 N
+ATOM 6082 CA GLY B 261 23.330 -3.207 30.060 1.00 37.61 C
+ATOM 6083 C GLY B 261 23.580 -1.771 30.475 1.00 37.64 C
+ATOM 6084 O GLY B 261 24.576 -1.466 31.135 1.00 35.17 O
+ATOM 6085 N TRP B 262 22.664 -0.892 30.072 1.00 36.14 N
+ATOM 6086 CA TRP B 262 22.733 0.532 30.378 1.00 36.09 C
+ATOM 6087 C TRP B 262 24.021 1.221 29.945 1.00 36.68 C
+ATOM 6088 O TRP B 262 24.443 2.195 30.562 1.00 38.00 O
+ATOM 6089 CB TRP B 262 22.500 0.772 31.876 1.00 37.19 C
+ATOM 6090 CG TRP B 262 21.109 0.439 32.291 1.00 39.82 C
+ATOM 6091 CD1 TRP B 262 20.658 -0.758 32.762 1.00 39.79 C
+ATOM 6092 CD2 TRP B 262 19.959 1.287 32.179 1.00 40.62 C
+ATOM 6093 NE1 TRP B 262 19.297 -0.711 32.947 1.00 42.34 N
+ATOM 6094 CE2 TRP B 262 18.842 0.533 32.598 1.00 41.80 C
+ATOM 6095 CE3 TRP B 262 19.765 2.613 31.760 1.00 42.52 C
+ATOM 6096 CZ2 TRP B 262 17.544 1.058 32.613 1.00 43.51 C
+ATOM 6097 CZ3 TRP B 262 18.474 3.138 31.774 1.00 43.73 C
+ATOM 6098 CH2 TRP B 262 17.380 2.358 32.199 1.00 45.88 C
+ATOM 6099 N VAL B 263 24.654 0.720 28.895 1.00 36.04 N
+ATOM 6100 CA VAL B 263 25.871 1.352 28.411 1.00 38.70 C
+ATOM 6101 C VAL B 263 25.649 1.929 27.010 1.00 39.44 C
+ATOM 6102 O VAL B 263 25.770 3.138 26.794 1.00 37.90 O
+ATOM 6103 CB VAL B 263 27.054 0.358 28.376 1.00 38.37 C
+ATOM 6104 CG1 VAL B 263 28.259 1.010 27.717 1.00 37.02 C
+ATOM 6105 CG2 VAL B 263 27.414 -0.065 29.785 1.00 39.01 C
+ATOM 6106 N GLY B 264 25.305 1.057 26.069 1.00 40.08 N
+ATOM 6107 CA GLY B 264 25.077 1.495 24.706 1.00 44.27 C
+ATOM 6108 C GLY B 264 23.934 2.475 24.551 1.00 44.80 C
+ATOM 6109 O GLY B 264 23.742 3.039 23.479 1.00 48.61 O
+ATOM 6110 N LEU B 265 23.182 2.692 25.619 1.00 44.93 N
+ATOM 6111 CA LEU B 265 22.048 3.599 25.573 1.00 44.38 C
+ATOM 6112 C LEU B 265 22.420 5.025 25.957 1.00 45.31 C
+ATOM 6113 O LEU B 265 21.867 5.977 25.415 1.00 48.98 O
+ATOM 6114 CB LEU B 265 20.948 3.108 26.520 1.00 44.85 C
+ATOM 6115 CG LEU B 265 19.465 3.406 26.251 1.00 46.30 C
+ATOM 6116 CD1 LEU B 265 18.790 3.742 27.578 1.00 46.90 C
+ATOM 6117 CD2 LEU B 265 19.296 4.560 25.269 1.00 48.27 C
+ATOM 6118 N ILE B 266 23.349 5.182 26.895 1.00 43.07 N
+ATOM 6119 CA ILE B 266 23.719 6.515 27.347 1.00 41.46 C
+ATOM 6120 C ILE B 266 24.983 7.108 26.737 1.00 39.62 C
+ATOM 6121 O ILE B 266 25.072 8.328 26.573 1.00 38.04 O
+ATOM 6122 CB ILE B 266 23.871 6.560 28.893 1.00 43.27 C
+ATOM 6123 CG1 ILE B 266 25.040 5.682 29.344 1.00 43.41 C
+ATOM 6124 CG2 ILE B 266 22.585 6.078 29.553 1.00 46.69 C
+ATOM 6125 CD1 ILE B 266 25.298 5.717 30.837 0.00 43.43 C
+ATOM 6126 N ILE B 267 25.946 6.257 26.396 1.00 35.80 N
+ATOM 6127 CA ILE B 267 27.209 6.729 25.848 1.00 35.01 C
+ATOM 6128 C ILE B 267 27.111 7.494 24.529 1.00 33.60 C
+ATOM 6129 O ILE B 267 27.758 8.520 24.374 1.00 33.39 O
+ATOM 6130 CB ILE B 267 28.232 5.566 25.720 1.00 35.27 C
+ATOM 6131 CG1 ILE B 267 28.545 5.013 27.116 1.00 36.61 C
+ATOM 6132 CG2 ILE B 267 29.530 6.070 25.094 1.00 32.92 C
+ATOM 6133 CD1 ILE B 267 29.489 3.845 27.116 0.00 36.07 C
+ATOM 6134 N PRO B 268 26.310 7.011 23.564 1.00 33.18 N
+ATOM 6135 CA PRO B 268 26.206 7.746 22.296 1.00 33.07 C
+ATOM 6136 C PRO B 268 25.689 9.169 22.518 1.00 34.55 C
+ATOM 6137 O PRO B 268 26.140 10.108 21.860 1.00 34.81 O
+ATOM 6138 CB PRO B 268 25.240 6.893 21.478 1.00 32.57 C
+ATOM 6139 CG PRO B 268 25.543 5.503 21.969 1.00 31.30 C
+ATOM 6140 CD PRO B 268 25.635 5.704 23.469 1.00 31.32 C
+ATOM 6141 N HIS B 269 24.754 9.332 23.452 1.00 36.19 N
+ATOM 6142 CA HIS B 269 24.218 10.657 23.757 1.00 38.23 C
+ATOM 6143 C HIS B 269 25.323 11.572 24.296 1.00 38.33 C
+ATOM 6144 O HIS B 269 25.447 12.729 23.872 1.00 33.99 O
+ATOM 6145 CB HIS B 269 23.093 10.572 24.793 1.00 43.74 C
+ATOM 6146 CG HIS B 269 22.544 11.909 25.186 1.00 49.85 C
+ATOM 6147 ND1 HIS B 269 21.858 12.720 24.306 1.00 52.84 N
+ATOM 6148 CD2 HIS B 269 22.623 12.600 26.349 1.00 52.90 C
+ATOM 6149 CE1 HIS B 269 21.539 13.852 24.908 1.00 53.94 C
+ATOM 6150 NE2 HIS B 269 21.992 13.806 26.148 1.00 54.73 N
+ATOM 6151 N LEU B 270 26.116 11.060 25.239 1.00 36.82 N
+ATOM 6152 CA LEU B 270 27.209 11.848 25.799 1.00 37.89 C
+ATOM 6153 C LEU B 270 28.195 12.210 24.691 1.00 36.86 C
+ATOM 6154 O LEU B 270 28.660 13.346 24.602 1.00 36.04 O
+ATOM 6155 CB LEU B 270 27.949 11.068 26.888 1.00 39.54 C
+ATOM 6156 CG LEU B 270 27.196 10.781 28.187 1.00 43.70 C
+ATOM 6157 CD1 LEU B 270 28.083 9.960 29.118 1.00 43.43 C
+ATOM 6158 CD2 LEU B 270 26.796 12.089 28.847 1.00 44.88 C
+ATOM 6159 N SER B 271 28.506 11.232 23.849 1.00 35.33 N
+ATOM 6160 CA SER B 271 29.436 11.433 22.751 1.00 36.64 C
+ATOM 6161 C SER B 271 28.885 12.472 21.796 1.00 36.69 C
+ATOM 6162 O SER B 271 29.620 13.294 21.266 1.00 37.88 O
+ATOM 6163 CB SER B 271 29.665 10.114 22.017 1.00 35.39 C
+ATOM 6164 OG SER B 271 30.277 9.183 22.886 1.00 37.63 O
+ATOM 6165 N ARG B 272 27.577 12.404 21.592 1.00 37.67 N
+ATOM 6166 CA ARG B 272 26.832 13.306 20.728 1.00 38.89 C
+ATOM 6167 C ARG B 272 26.999 14.746 21.235 1.00 38.66 C
+ATOM 6168 O ARG B 272 27.191 15.674 20.450 1.00 39.02 O
+ATOM 6169 CB ARG B 272 25.359 12.895 20.764 1.00 40.53 C
+ATOM 6170 CG ARG B 272 24.508 13.370 19.625 1.00 44.17 C
+ATOM 6171 CD ARG B 272 24.418 12.344 18.514 1.00 44.16 C
+ATOM 6172 NE ARG B 272 23.871 11.074 18.975 1.00 46.16 N
+ATOM 6173 CZ ARG B 272 23.607 10.053 18.169 1.00 48.66 C
+ATOM 6174 NH1 ARG B 272 23.119 8.917 18.663 1.00 42.38 N
+ATOM 6175 NH2 ARG B 272 23.821 10.180 16.855 1.00 50.86 N
+ATOM 6176 N MET B 273 26.931 14.924 22.550 1.00 39.05 N
+ATOM 6177 CA MET B 273 27.084 16.242 23.162 1.00 39.59 C
+ATOM 6178 C MET B 273 28.499 16.764 22.977 1.00 39.19 C
+ATOM 6179 O MET B 273 28.730 17.970 23.011 1.00 39.64 O
+ATOM 6180 CB MET B 273 26.785 16.181 24.664 1.00 42.19 C
+ATOM 6181 CG MET B 273 25.349 15.824 25.024 1.00 48.39 C
+ATOM 6182 SD MET B 273 25.182 15.423 26.791 1.00 53.05 S
+ATOM 6183 CE MET B 273 24.759 17.040 27.462 1.00 52.16 C
+ATOM 6184 N LEU B 274 29.445 15.850 22.791 1.00 37.75 N
+ATOM 6185 CA LEU B 274 30.840 16.224 22.617 1.00 38.00 C
+ATOM 6186 C LEU B 274 31.234 16.579 21.192 1.00 37.45 C
+ATOM 6187 O LEU B 274 31.835 17.626 20.958 1.00 36.87 O
+ATOM 6188 CB LEU B 274 31.760 15.102 23.102 1.00 39.51 C
+ATOM 6189 CG LEU B 274 31.946 14.920 24.612 1.00 43.34 C
+ATOM 6190 CD1 LEU B 274 32.810 13.685 24.867 1.00 42.21 C
+ATOM 6191 CD2 LEU B 274 32.600 16.171 25.205 1.00 42.05 C
+ATOM 6192 N VAL B 275 30.901 15.715 20.239 1.00 34.81 N
+ATOM 6193 CA VAL B 275 31.289 15.969 18.865 1.00 35.12 C
+ATOM 6194 C VAL B 275 30.176 16.087 17.832 1.00 35.14 C
+ATOM 6195 O VAL B 275 30.458 16.246 16.647 1.00 37.25 O
+ATOM 6196 CB VAL B 275 32.280 14.902 18.385 1.00 35.02 C
+ATOM 6197 CG1 VAL B 275 33.483 14.874 19.309 1.00 36.35 C
+ATOM 6198 CG2 VAL B 275 31.604 13.535 18.348 1.00 34.49 C
+ATOM 6199 N GLY B 276 28.919 16.013 18.258 1.00 34.16 N
+ATOM 6200 CA GLY B 276 27.837 16.130 17.292 1.00 30.97 C
+ATOM 6201 C GLY B 276 27.296 14.829 16.710 1.00 32.44 C
+ATOM 6202 O GLY B 276 27.684 13.722 17.125 1.00 28.30 O
+ATOM 6203 N ALA B 277 26.420 14.983 15.713 1.00 30.42 N
+ATOM 6204 CA ALA B 277 25.738 13.874 15.048 1.00 30.00 C
+ATOM 6205 C ALA B 277 26.446 13.174 13.887 1.00 29.63 C
+ATOM 6206 O ALA B 277 26.106 12.035 13.556 1.00 31.10 O
+ATOM 6207 CB ALA B 277 24.347 14.347 14.581 1.00 29.67 C
+ATOM 6208 N ASN B 278 27.399 13.841 13.246 1.00 29.33 N
+ATOM 6209 CA ASN B 278 28.118 13.229 12.123 1.00 29.42 C
+ATOM 6210 C ASN B 278 28.789 11.939 12.618 1.00 29.29 C
+ATOM 6211 O ASN B 278 29.679 11.985 13.456 1.00 28.93 O
+ATOM 6212 CB ASN B 278 29.164 14.214 11.596 1.00 28.87 C
+ATOM 6213 CG ASN B 278 30.002 13.651 10.456 1.00 32.67 C
+ATOM 6214 OD1 ASN B 278 31.068 14.190 10.151 1.00 41.54 O
+ATOM 6215 ND2 ASN B 278 29.535 12.586 9.822 1.00 29.56 N
+ATOM 6216 N HIS B 279 28.363 10.795 12.092 1.00 31.48 N
+ATOM 6217 CA HIS B 279 28.911 9.506 12.527 1.00 33.03 C
+ATOM 6218 C HIS B 279 30.406 9.329 12.310 1.00 34.91 C
+ATOM 6219 O HIS B 279 31.061 8.568 13.040 1.00 36.42 O
+ATOM 6220 CB HIS B 279 28.160 8.341 11.864 1.00 31.66 C
+ATOM 6221 CG HIS B 279 26.729 8.212 12.297 1.00 31.71 C
+ATOM 6222 ND1 HIS B 279 25.695 8.875 11.671 1.00 33.44 N
+ATOM 6223 CD2 HIS B 279 26.167 7.517 13.313 1.00 31.77 C
+ATOM 6224 CE1 HIS B 279 24.557 8.595 12.282 1.00 32.85 C
+ATOM 6225 NE2 HIS B 279 24.816 7.773 13.283 1.00 33.48 N
+ATOM 6226 N GLN B 280 30.950 10.027 11.318 1.00 35.93 N
+ATOM 6227 CA GLN B 280 32.373 9.935 11.013 1.00 36.49 C
+ATOM 6228 C GLN B 280 33.212 10.274 12.237 1.00 36.54 C
+ATOM 6229 O GLN B 280 34.252 9.670 12.484 1.00 39.23 O
+ATOM 6230 CB GLN B 280 32.733 10.882 9.870 1.00 38.04 C
+ATOM 6231 CG GLN B 280 34.088 10.618 9.259 1.00 37.87 C
+ATOM 6232 CD GLN B 280 34.395 11.577 8.118 1.00 40.52 C
+ATOM 6233 OE1 GLN B 280 33.496 11.998 7.397 1.00 41.53 O
+ATOM 6234 NE2 GLN B 280 35.669 11.911 7.942 1.00 38.01 N
+ATOM 6235 N SER B 281 32.763 11.249 13.010 1.00 36.45 N
+ATOM 6236 CA SER B 281 33.502 11.614 14.199 1.00 37.30 C
+ATOM 6237 C SER B 281 32.828 11.080 15.461 1.00 36.50 C
+ATOM 6238 O SER B 281 33.462 10.981 16.511 1.00 37.40 O
+ATOM 6239 CB SER B 281 33.654 13.131 14.267 1.00 39.05 C
+ATOM 6240 OG SER B 281 32.425 13.763 13.999 1.00 45.15 O
+ATOM 6241 N LEU B 282 31.552 10.712 15.347 1.00 34.43 N
+ATOM 6242 CA LEU B 282 30.794 10.194 16.483 1.00 34.27 C
+ATOM 6243 C LEU B 282 31.284 8.818 16.939 1.00 35.09 C
+ATOM 6244 O LEU B 282 31.448 8.590 18.132 1.00 34.85 O
+ATOM 6245 CB LEU B 282 29.310 10.071 16.136 1.00 32.76 C
+ATOM 6246 CG LEU B 282 28.256 10.508 17.167 1.00 34.19 C
+ATOM 6247 CD1 LEU B 282 26.969 9.735 16.886 1.00 30.85 C
+ATOM 6248 CD2 LEU B 282 28.713 10.281 18.599 1.00 26.82 C
+ATOM 6249 N LEU B 283 31.509 7.908 15.990 1.00 34.70 N
+ATOM 6250 CA LEU B 283 31.945 6.555 16.328 1.00 35.61 C
+ATOM 6251 C LEU B 283 33.229 6.475 17.158 1.00 37.71 C
+ATOM 6252 O LEU B 283 33.233 5.861 18.229 1.00 38.67 O
+ATOM 6253 CB LEU B 283 32.085 5.687 15.066 1.00 30.98 C
+ATOM 6254 CG LEU B 283 30.857 5.382 14.196 1.00 29.98 C
+ATOM 6255 CD1 LEU B 283 30.872 3.922 13.829 1.00 24.49 C
+ATOM 6256 CD2 LEU B 283 29.560 5.727 14.899 1.00 30.50 C
+ATOM 6257 N PRO B 284 34.333 7.084 16.685 1.00 38.18 N
+ATOM 6258 CA PRO B 284 35.551 6.993 17.501 1.00 38.55 C
+ATOM 6259 C PRO B 284 35.399 7.650 18.870 1.00 37.53 C
+ATOM 6260 O PRO B 284 35.936 7.165 19.870 1.00 36.82 O
+ATOM 6261 CB PRO B 284 36.624 7.660 16.622 1.00 39.82 C
+ATOM 6262 CG PRO B 284 35.850 8.505 15.661 1.00 40.00 C
+ATOM 6263 CD PRO B 284 34.621 7.685 15.371 1.00 39.57 C
+ATOM 6264 N CYS B 285 34.657 8.748 18.916 1.00 35.98 N
+ATOM 6265 CA CYS B 285 34.437 9.434 20.179 1.00 35.28 C
+ATOM 6266 C CYS B 285 33.629 8.543 21.117 1.00 34.45 C
+ATOM 6267 O CYS B 285 33.878 8.505 22.320 1.00 34.45 O
+ATOM 6268 CB CYS B 285 33.686 10.745 19.951 1.00 33.72 C
+ATOM 6269 SG CYS B 285 33.232 11.616 21.484 1.00 37.93 S
+ATOM 6270 N THR B 286 32.657 7.835 20.550 1.00 33.13 N
+ATOM 6271 CA THR B 286 31.792 6.950 21.311 1.00 33.83 C
+ATOM 6272 C THR B 286 32.602 5.782 21.880 1.00 34.69 C
+ATOM 6273 O THR B 286 32.422 5.395 23.033 1.00 33.39 O
+ATOM 6274 CB THR B 286 30.632 6.445 20.421 1.00 32.89 C
+ATOM 6275 OG1 THR B 286 29.758 7.541 20.141 1.00 32.81 O
+ATOM 6276 CG2 THR B 286 29.840 5.353 21.107 1.00 30.63 C
+ATOM 6277 N MET B 287 33.504 5.238 21.075 1.00 34.87 N
+ATOM 6278 CA MET B 287 34.357 4.150 21.537 1.00 37.45 C
+ATOM 6279 C MET B 287 35.238 4.605 22.705 1.00 36.91 C
+ATOM 6280 O MET B 287 35.372 3.895 23.692 1.00 36.87 O
+ATOM 6281 CB MET B 287 35.240 3.648 20.401 1.00 37.45 C
+ATOM 6282 CG MET B 287 34.463 3.039 19.261 1.00 39.23 C
+ATOM 6283 SD MET B 287 35.535 2.123 18.154 1.00 42.84 S
+ATOM 6284 CE MET B 287 36.360 3.486 17.371 1.00 48.66 C
+ATOM 6285 N LEU B 288 35.821 5.796 22.600 1.00 37.79 N
+ATOM 6286 CA LEU B 288 36.682 6.310 23.668 1.00 38.16 C
+ATOM 6287 C LEU B 288 35.915 6.620 24.947 1.00 37.82 C
+ATOM 6288 O LEU B 288 36.381 6.316 26.049 1.00 37.90 O
+ATOM 6289 CB LEU B 288 37.422 7.562 23.203 1.00 37.50 C
+ATOM 6290 CG LEU B 288 38.544 7.289 22.199 1.00 40.80 C
+ATOM 6291 CD1 LEU B 288 39.022 8.598 21.586 1.00 40.49 C
+ATOM 6292 CD2 LEU B 288 39.688 6.562 22.903 1.00 42.01 C
+ATOM 6293 N VAL B 289 34.743 7.226 24.798 1.00 36.18 N
+ATOM 6294 CA VAL B 289 33.906 7.562 25.943 1.00 34.24 C
+ATOM 6295 C VAL B 289 33.398 6.283 26.612 1.00 34.29 C
+ATOM 6296 O VAL B 289 33.353 6.186 27.831 1.00 34.95 O
+ATOM 6297 CB VAL B 289 32.698 8.426 25.508 1.00 33.98 C
+ATOM 6298 CG1 VAL B 289 31.745 8.639 26.691 1.00 28.54 C
+ATOM 6299 CG2 VAL B 289 33.197 9.768 24.953 1.00 28.93 C
+ATOM 6300 N GLY B 290 33.015 5.307 25.798 1.00 34.71 N
+ATOM 6301 CA GLY B 290 32.527 4.047 26.325 1.00 35.16 C
+ATOM 6302 C GLY B 290 33.597 3.269 27.076 1.00 36.97 C
+ATOM 6303 O GLY B 290 33.337 2.736 28.154 1.00 33.81 O
+ATOM 6304 N ALA B 291 34.801 3.205 26.507 1.00 36.15 N
+ATOM 6305 CA ALA B 291 35.908 2.493 27.138 1.00 36.93 C
+ATOM 6306 C ALA B 291 36.205 3.098 28.509 1.00 36.73 C
+ATOM 6307 O ALA B 291 36.267 2.388 29.512 1.00 34.98 O
+ATOM 6308 CB ALA B 291 37.152 2.557 26.253 1.00 33.05 C
+ATOM 6309 N THR B 292 36.369 4.414 28.546 1.00 36.98 N
+ATOM 6310 CA THR B 292 36.662 5.110 29.792 1.00 38.47 C
+ATOM 6311 C THR B 292 35.532 4.991 30.802 1.00 37.24 C
+ATOM 6312 O THR B 292 35.777 4.901 31.999 1.00 38.24 O
+ATOM 6313 CB THR B 292 36.947 6.608 29.542 1.00 39.48 C
+ATOM 6314 OG1 THR B 292 38.001 6.731 28.579 1.00 41.26 O
+ATOM 6315 CG2 THR B 292 37.368 7.300 30.840 1.00 37.99 C
+ATOM 6316 N TYR B 293 34.294 4.996 30.322 1.00 37.72 N
+ATOM 6317 CA TYR B 293 33.146 4.885 31.213 1.00 37.30 C
+ATOM 6318 C TYR B 293 33.108 3.512 31.908 1.00 37.87 C
+ATOM 6319 O TYR B 293 32.885 3.432 33.116 1.00 36.44 O
+ATOM 6320 CB TYR B 293 31.849 5.129 30.433 1.00 35.91 C
+ATOM 6321 CG TYR B 293 30.590 5.023 31.268 1.00 34.05 C
+ATOM 6322 CD1 TYR B 293 29.788 3.882 31.220 1.00 34.47 C
+ATOM 6323 CD2 TYR B 293 30.204 6.062 32.108 1.00 35.23 C
+ATOM 6324 CE1 TYR B 293 28.627 3.782 31.993 1.00 34.78 C
+ATOM 6325 CE2 TYR B 293 29.051 5.974 32.885 1.00 36.94 C
+ATOM 6326 CZ TYR B 293 28.266 4.834 32.823 1.00 37.51 C
+ATOM 6327 OH TYR B 293 27.120 4.758 33.590 1.00 38.84 O
+ATOM 6328 N MET B 294 33.324 2.443 31.148 1.00 38.77 N
+ATOM 6329 CA MET B 294 33.325 1.097 31.714 1.00 42.03 C
+ATOM 6330 C MET B 294 34.447 0.926 32.729 1.00 42.24 C
+ATOM 6331 O MET B 294 34.234 0.402 33.817 1.00 40.82 O
+ATOM 6332 CB MET B 294 33.479 0.048 30.617 1.00 41.86 C
+ATOM 6333 CG MET B 294 32.161 -0.534 30.175 1.00 48.32 C
+ATOM 6334 SD MET B 294 31.300 -1.469 31.463 1.00 45.33 S
+ATOM 6335 CE MET B 294 30.761 -2.838 30.484 1.00 49.18 C
+ATOM 6336 N LEU B 295 35.645 1.363 32.366 1.00 43.03 N
+ATOM 6337 CA LEU B 295 36.769 1.256 33.274 1.00 44.97 C
+ATOM 6338 C LEU B 295 36.420 2.049 34.529 1.00 45.49 C
+ATOM 6339 O LEU B 295 36.720 1.633 35.646 1.00 45.24 O
+ATOM 6340 CB LEU B 295 38.037 1.811 32.615 1.00 44.95 C
+ATOM 6341 CG LEU B 295 39.339 1.712 33.424 1.00 47.10 C
+ATOM 6342 CD1 LEU B 295 39.541 0.292 33.928 1.00 45.08 C
+ATOM 6343 CD2 LEU B 295 40.505 2.139 32.556 1.00 44.85 C
+ATOM 6344 N LEU B 296 35.753 3.180 34.326 1.00 46.61 N
+ATOM 6345 CA LEU B 296 35.351 4.063 35.413 1.00 47.88 C
+ATOM 6346 C LEU B 296 34.357 3.378 36.354 1.00 47.50 C
+ATOM 6347 O LEU B 296 34.469 3.488 37.573 1.00 48.09 O
+ATOM 6348 CB LEU B 296 34.728 5.331 34.828 1.00 50.40 C
+ATOM 6349 CG LEU B 296 34.793 6.641 35.616 1.00 54.08 C
+ATOM 6350 CD1 LEU B 296 33.983 6.535 36.895 1.00 54.20 C
+ATOM 6351 CD2 LEU B 296 36.251 6.971 35.914 1.00 55.43 C
+ATOM 6352 N VAL B 297 33.386 2.673 35.788 1.00 45.60 N
+ATOM 6353 CA VAL B 297 32.391 1.984 36.598 1.00 45.94 C
+ATOM 6354 C VAL B 297 33.016 0.787 37.324 1.00 46.34 C
+ATOM 6355 O VAL B 297 32.668 0.494 38.467 1.00 44.34 O
+ATOM 6356 CB VAL B 297 31.200 1.508 35.729 1.00 45.73 C
+ATOM 6357 CG1 VAL B 297 30.217 0.706 36.571 1.00 42.53 C
+ATOM 6358 CG2 VAL B 297 30.500 2.712 35.115 1.00 44.45 C
+ATOM 6359 N ASP B 298 33.945 0.107 36.658 1.00 47.71 N
+ATOM 6360 CA ASP B 298 34.623 -1.040 37.253 1.00 50.15 C
+ATOM 6361 C ASP B 298 35.372 -0.597 38.516 1.00 50.94 C
+ATOM 6362 O ASP B 298 35.304 -1.259 39.552 1.00 51.43 O
+ATOM 6363 CB ASP B 298 35.618 -1.647 36.262 1.00 50.69 C
+ATOM 6364 CG ASP B 298 36.011 -3.072 36.627 1.00 53.30 C
+ATOM 6365 OD1 ASP B 298 37.171 -3.464 36.368 1.00 54.59 O
+ATOM 6366 OD2 ASP B 298 35.153 -3.807 37.162 1.00 53.89 O
+ATOM 6367 N ASN B 299 36.084 0.525 38.422 1.00 50.15 N
+ATOM 6368 CA ASN B 299 36.836 1.052 39.554 1.00 49.61 C
+ATOM 6369 C ASN B 299 35.909 1.400 40.714 1.00 50.54 C
+ATOM 6370 O ASN B 299 36.282 1.262 41.880 1.00 51.09 O
+ATOM 6371 CB ASN B 299 37.626 2.293 39.138 1.00 48.97 C
+ATOM 6372 CG ASN B 299 38.771 1.972 38.200 1.00 49.08 C
+ATOM 6373 OD1 ASN B 299 39.462 2.869 37.732 1.00 51.94 O
+ATOM 6374 ND2 ASN B 299 38.979 0.692 37.923 1.00 50.52 N
+ATOM 6375 N VAL B 300 34.704 1.862 40.396 1.00 50.74 N
+ATOM 6376 CA VAL B 300 33.740 2.201 41.432 1.00 51.48 C
+ATOM 6377 C VAL B 300 33.342 0.919 42.146 1.00 53.03 C
+ATOM 6378 O VAL B 300 33.134 0.911 43.353 1.00 54.38 O
+ATOM 6379 CB VAL B 300 32.478 2.852 40.839 1.00 50.93 C
+ATOM 6380 CG1 VAL B 300 31.465 3.135 41.942 1.00 49.27 C
+ATOM 6381 CG2 VAL B 300 32.850 4.138 40.125 1.00 50.24 C
+ATOM 6382 N ALA B 301 33.246 -0.164 41.383 1.00 54.55 N
+ATOM 6383 CA ALA B 301 32.878 -1.468 41.920 1.00 56.58 C
+ATOM 6384 C ALA B 301 33.959 -1.986 42.864 1.00 57.76 C
+ATOM 6385 O ALA B 301 33.698 -2.262 44.036 1.00 57.59 O
+ATOM 6386 CB ALA B 301 32.675 -2.459 40.778 1.00 55.62 C
+ATOM 6387 N ARG B 302 35.169 -2.114 42.328 1.00 58.00 N
+ATOM 6388 CA ARG B 302 36.324 -2.602 43.065 1.00 58.29 C
+ATOM 6389 C ARG B 302 36.640 -1.801 44.322 1.00 59.55 C
+ATOM 6390 O ARG B 302 37.135 -2.353 45.306 1.00 60.93 O
+ATOM 6391 CB ARG B 302 37.548 -2.604 42.152 1.00 57.12 C
+ATOM 6392 CG ARG B 302 37.495 -3.630 41.038 1.00 57.91 C
+ATOM 6393 CD ARG B 302 38.581 -3.353 40.024 1.00 59.18 C
+ATOM 6394 NE ARG B 302 39.888 -3.238 40.656 1.00 62.52 N
+ATOM 6395 CZ ARG B 302 40.932 -2.624 40.106 1.00 64.65 C
+ATOM 6396 NH1 ARG B 302 42.088 -2.568 40.753 1.00 65.61 N
+ATOM 6397 NH2 ARG B 302 40.819 -2.054 38.915 1.00 67.69 N
+ATOM 6398 N SER B 303 36.357 -0.503 44.290 1.00 59.01 N
+ATOM 6399 CA SER B 303 36.631 0.358 45.432 1.00 59.01 C
+ATOM 6400 C SER B 303 35.521 0.329 46.483 1.00 57.80 C
+ATOM 6401 O SER B 303 35.789 0.522 47.666 1.00 56.54 O
+ATOM 6402 CB SER B 303 36.858 1.801 44.966 1.00 60.51 C
+ATOM 6403 OG SER B 303 35.664 2.363 44.444 1.00 63.80 O
+ATOM 6404 N LEU B 304 34.283 0.095 46.054 1.00 57.10 N
+ATOM 6405 CA LEU B 304 33.154 0.050 46.984 1.00 57.44 C
+ATOM 6406 C LEU B 304 33.156 -1.192 47.869 1.00 57.81 C
+ATOM 6407 O LEU B 304 32.640 -1.166 48.985 1.00 58.24 O
+ATOM 6408 CB LEU B 304 31.819 0.102 46.233 1.00 57.78 C
+ATOM 6409 CG LEU B 304 31.196 1.453 45.870 1.00 58.80 C
+ATOM 6410 CD1 LEU B 304 29.885 1.208 45.148 1.00 58.67 C
+ATOM 6411 CD2 LEU B 304 30.952 2.283 47.122 1.00 57.99 C
+ATOM 6412 N SER B 305 33.729 -2.280 47.370 1.00 57.18 N
+ATOM 6413 CA SER B 305 33.757 -3.522 48.124 1.00 57.04 C
+ATOM 6414 C SER B 305 34.607 -4.581 47.438 1.00 56.06 C
+ATOM 6415 O SER B 305 34.766 -4.562 46.216 1.00 55.86 O
+ATOM 6416 CB SER B 305 32.329 -4.049 48.296 1.00 58.23 C
+ATOM 6417 OG SER B 305 32.320 -5.437 48.594 1.00 61.43 O
+ATOM 6418 N ASP B 306 35.151 -5.499 48.232 1.00 53.37 N
+ATOM 6419 CA ASP B 306 35.967 -6.579 47.700 1.00 52.84 C
+ATOM 6420 C ASP B 306 35.071 -7.784 47.449 1.00 50.55 C
+ATOM 6421 O ASP B 306 35.554 -8.867 47.135 1.00 50.72 O
+ATOM 6422 CB ASP B 306 37.073 -6.963 48.689 1.00 57.24 C
+ATOM 6423 CG ASP B 306 38.070 -5.840 48.926 1.00 60.74 C
+ATOM 6424 OD1 ASP B 306 37.636 -4.715 49.249 1.00 65.55 O
+ATOM 6425 OD2 ASP B 306 39.291 -6.084 48.799 1.00 62.35 O
+ATOM 6426 N ALA B 307 33.763 -7.586 47.576 1.00 48.74 N
+ATOM 6427 CA ALA B 307 32.802 -8.668 47.374 1.00 49.30 C
+ATOM 6428 C ALA B 307 32.565 -8.997 45.903 1.00 49.21 C
+ATOM 6429 O ALA B 307 31.771 -9.888 45.579 1.00 48.96 O
+ATOM 6430 CB ALA B 307 31.470 -8.321 48.049 1.00 48.26 C
+ATOM 6431 N GLU B 308 33.245 -8.282 45.012 1.00 48.94 N
+ATOM 6432 CA GLU B 308 33.090 -8.523 43.580 1.00 48.62 C
+ATOM 6433 C GLU B 308 31.642 -8.370 43.102 1.00 44.21 C
+ATOM 6434 O GLU B 308 31.072 -9.278 42.497 1.00 41.64 O
+ATOM 6435 CB GLU B 308 33.604 -9.925 43.223 1.00 52.22 C
+ATOM 6436 CG GLU B 308 35.116 -10.034 43.186 1.00 59.93 C
+ATOM 6437 CD GLU B 308 35.736 -9.068 42.184 1.00 64.66 C
+ATOM 6438 OE1 GLU B 308 35.425 -9.169 40.975 1.00 67.58 O
+ATOM 6439 OE2 GLU B 308 36.534 -8.204 42.605 1.00 67.91 O
+ATOM 6440 N ILE B 309 31.042 -7.226 43.394 1.00 43.56 N
+ATOM 6441 CA ILE B 309 29.676 -6.973 42.951 1.00 44.32 C
+ATOM 6442 C ILE B 309 29.705 -6.972 41.419 1.00 42.05 C
+ATOM 6443 O ILE B 309 30.478 -6.239 40.803 1.00 37.72 O
+ATOM 6444 CB ILE B 309 29.170 -5.606 43.465 1.00 45.93 C
+ATOM 6445 CG1 ILE B 309 29.074 -5.635 44.999 1.00 45.88 C
+ATOM 6446 CG2 ILE B 309 27.818 -5.282 42.841 1.00 43.96 C
+ATOM 6447 CD1 ILE B 309 28.632 -4.323 45.614 0.00 45.90 C
+ATOM 6448 N PRO B 310 28.888 -7.822 40.785 1.00 41.54 N
+ATOM 6449 CA PRO B 310 28.910 -7.834 39.316 1.00 42.43 C
+ATOM 6450 C PRO B 310 28.654 -6.444 38.714 1.00 41.39 C
+ATOM 6451 O PRO B 310 27.725 -5.736 39.115 1.00 39.06 O
+ATOM 6452 CB PRO B 310 27.851 -8.884 38.953 1.00 42.08 C
+ATOM 6453 CG PRO B 310 26.973 -8.950 40.164 1.00 44.93 C
+ATOM 6454 CD PRO B 310 27.917 -8.787 41.321 1.00 41.11 C
+ATOM 6455 N ILE B 311 29.507 -6.068 37.762 1.00 40.09 N
+ATOM 6456 CA ILE B 311 29.448 -4.760 37.111 1.00 38.92 C
+ATOM 6457 C ILE B 311 28.089 -4.430 36.487 1.00 39.00 C
+ATOM 6458 O ILE B 311 27.713 -3.262 36.399 1.00 37.64 O
+ATOM 6459 CB ILE B 311 30.591 -4.623 36.048 1.00 38.92 C
+ATOM 6460 CG1 ILE B 311 30.845 -3.140 35.737 1.00 38.52 C
+ATOM 6461 CG2 ILE B 311 30.258 -5.430 34.809 1.00 34.95 C
+ATOM 6462 CD1 ILE B 311 31.985 -2.893 34.780 0.00 38.55 C
+ATOM 6463 N SER B 312 27.348 -5.454 36.075 1.00 37.86 N
+ATOM 6464 CA SER B 312 26.035 -5.235 35.494 1.00 37.59 C
+ATOM 6465 C SER B 312 25.113 -4.545 36.497 1.00 38.25 C
+ATOM 6466 O SER B 312 24.251 -3.757 36.108 1.00 38.15 O
+ATOM 6467 CB SER B 312 25.421 -6.562 35.040 1.00 39.55 C
+ATOM 6468 OG SER B 312 25.544 -7.556 36.044 1.00 40.92 O
+ATOM 6469 N ILE B 313 25.282 -4.838 37.785 1.00 36.49 N
+ATOM 6470 CA ILE B 313 24.452 -4.200 38.799 1.00 34.61 C
+ATOM 6471 C ILE B 313 24.789 -2.707 38.844 1.00 34.95 C
+ATOM 6472 O ILE B 313 23.899 -1.868 38.941 1.00 35.08 O
+ATOM 6473 CB ILE B 313 24.692 -4.787 40.221 1.00 36.07 C
+ATOM 6474 CG1 ILE B 313 24.303 -6.270 40.263 1.00 37.86 C
+ATOM 6475 CG2 ILE B 313 23.884 -3.990 41.265 1.00 32.74 C
+ATOM 6476 CD1 ILE B 313 24.538 -6.931 41.606 0.00 37.10 C
+ATOM 6477 N LEU B 314 26.078 -2.384 38.774 1.00 34.69 N
+ATOM 6478 CA LEU B 314 26.514 -0.989 38.836 1.00 37.04 C
+ATOM 6479 C LEU B 314 26.229 -0.142 37.597 1.00 34.66 C
+ATOM 6480 O LEU B 314 25.966 1.048 37.720 1.00 34.07 O
+ATOM 6481 CB LEU B 314 28.008 -0.902 39.154 1.00 40.05 C
+ATOM 6482 CG LEU B 314 28.424 -1.249 40.585 1.00 45.77 C
+ATOM 6483 CD1 LEU B 314 29.906 -0.984 40.715 1.00 50.09 C
+ATOM 6484 CD2 LEU B 314 27.662 -0.410 41.599 1.00 46.11 C
+ATOM 6485 N THR B 315 26.285 -0.737 36.411 1.00 32.65 N
+ATOM 6486 CA THR B 315 26.012 0.039 35.209 1.00 35.00 C
+ATOM 6487 C THR B 315 24.554 0.478 35.217 1.00 35.69 C
+ATOM 6488 O THR B 315 24.208 1.499 34.640 1.00 34.97 O
+ATOM 6489 CB THR B 315 26.302 -0.761 33.924 1.00 33.16 C
+ATOM 6490 OG1 THR B 315 25.593 -2.002 33.960 1.00 31.40 O
+ATOM 6491 CG2 THR B 315 27.788 -1.022 33.790 1.00 28.62 C
+ATOM 6492 N ALA B 316 23.707 -0.297 35.892 1.00 37.44 N
+ATOM 6493 CA ALA B 316 22.286 0.022 35.996 1.00 37.31 C
+ATOM 6494 C ALA B 316 22.034 1.044 37.105 1.00 39.08 C
+ATOM 6495 O ALA B 316 21.230 1.960 36.936 1.00 38.51 O
+ATOM 6496 CB ALA B 316 21.483 -1.248 36.261 1.00 36.80 C
+ATOM 6497 N LEU B 317 22.716 0.889 38.238 1.00 39.43 N
+ATOM 6498 CA LEU B 317 22.544 1.812 39.361 1.00 40.88 C
+ATOM 6499 C LEU B 317 23.100 3.188 39.033 1.00 41.10 C
+ATOM 6500 O LEU B 317 22.572 4.208 39.481 1.00 40.90 O
+ATOM 6501 CB LEU B 317 23.232 1.272 40.618 1.00 39.85 C
+ATOM 6502 CG LEU B 317 22.508 0.137 41.344 1.00 43.59 C
+ATOM 6503 CD1 LEU B 317 23.355 -0.343 42.515 1.00 42.20 C
+ATOM 6504 CD2 LEU B 317 21.140 0.630 41.835 1.00 41.90 C
+ATOM 6505 N ILE B 318 24.186 3.212 38.269 1.00 40.96 N
+ATOM 6506 CA ILE B 318 24.794 4.469 37.863 1.00 41.62 C
+ATOM 6507 C ILE B 318 24.101 4.929 36.577 1.00 42.32 C
+ATOM 6508 O ILE B 318 23.737 6.093 36.430 1.00 43.35 O
+ATOM 6509 CB ILE B 318 26.311 4.302 37.561 1.00 41.69 C
+ATOM 6510 CG1 ILE B 318 27.074 3.908 38.834 1.00 39.34 C
+ATOM 6511 CG2 ILE B 318 26.864 5.602 36.965 1.00 40.60 C
+ATOM 6512 CD1 ILE B 318 28.556 3.682 38.618 0.00 40.23 C
+ATOM 6513 N GLY B 319 23.908 3.986 35.662 1.00 41.65 N
+ATOM 6514 CA GLY B 319 23.305 4.283 34.375 1.00 43.11 C
+ATOM 6515 C GLY B 319 21.883 4.803 34.307 1.00 44.01 C
+ATOM 6516 O GLY B 319 21.627 5.777 33.603 1.00 44.60 O
+ATOM 6517 N ALA B 320 20.953 4.158 35.004 1.00 44.17 N
+ATOM 6518 CA ALA B 320 19.559 4.590 34.974 1.00 45.77 C
+ATOM 6519 C ALA B 320 19.393 6.051 35.422 1.00 47.91 C
+ATOM 6520 O ALA B 320 18.773 6.853 34.724 1.00 46.03 O
+ATOM 6521 CB ALA B 320 18.701 3.662 35.834 1.00 44.99 C
+ATOM 6522 N PRO B 321 19.933 6.412 36.597 1.00 49.66 N
+ATOM 6523 CA PRO B 321 19.792 7.802 37.042 1.00 51.07 C
+ATOM 6524 C PRO B 321 20.549 8.788 36.147 1.00 52.63 C
+ATOM 6525 O PRO B 321 20.120 9.932 35.978 1.00 52.19 O
+ATOM 6526 CB PRO B 321 20.332 7.768 38.473 1.00 49.87 C
+ATOM 6527 CG PRO B 321 21.304 6.645 38.446 1.00 50.79 C
+ATOM 6528 CD PRO B 321 20.574 5.597 37.641 1.00 49.71 C
+ATOM 6529 N LEU B 322 21.669 8.348 35.577 1.00 52.38 N
+ATOM 6530 CA LEU B 322 22.441 9.214 34.692 1.00 52.08 C
+ATOM 6531 C LEU B 322 21.629 9.484 33.428 1.00 51.86 C
+ATOM 6532 O LEU B 322 21.680 10.578 32.864 1.00 52.81 O
+ATOM 6533 CB LEU B 322 23.777 8.568 34.327 1.00 50.80 C
+ATOM 6534 CG LEU B 322 24.669 9.374 33.377 1.00 52.22 C
+ATOM 6535 CD1 LEU B 322 24.749 10.827 33.823 1.00 51.19 C
+ATOM 6536 CD2 LEU B 322 26.058 8.754 33.346 1.00 52.31 C
+ATOM 6537 N PHE B 323 20.883 8.477 32.989 1.00 51.32 N
+ATOM 6538 CA PHE B 323 20.029 8.593 31.813 1.00 51.47 C
+ATOM 6539 C PHE B 323 18.965 9.644 32.137 1.00 52.96 C
+ATOM 6540 O PHE B 323 18.575 10.439 31.282 1.00 52.85 O
+ATOM 6541 CB PHE B 323 19.371 7.242 31.526 1.00 50.41 C
+ATOM 6542 CG PHE B 323 18.380 7.263 30.397 1.00 49.84 C
+ATOM 6543 CD1 PHE B 323 18.804 7.400 29.078 1.00 50.59 C
+ATOM 6544 CD2 PHE B 323 17.018 7.113 30.649 1.00 50.26 C
+ATOM 6545 CE1 PHE B 323 17.888 7.382 28.026 1.00 49.07 C
+ATOM 6546 CE2 PHE B 323 16.092 7.095 29.603 1.00 50.44 C
+ATOM 6547 CZ PHE B 323 16.529 7.228 28.290 1.00 49.87 C
+ATOM 6548 N GLY B 324 18.512 9.642 33.388 1.00 53.23 N
+ATOM 6549 CA GLY B 324 17.511 10.597 33.823 1.00 54.17 C
+ATOM 6550 C GLY B 324 18.011 12.028 33.740 1.00 55.13 C
+ATOM 6551 O GLY B 324 17.339 12.892 33.180 1.00 53.40 O
+ATOM 6552 N VAL B 325 19.189 12.288 34.301 1.00 56.12 N
+ATOM 6553 CA VAL B 325 19.754 13.630 34.262 1.00 57.81 C
+ATOM 6554 C VAL B 325 19.978 14.050 32.811 1.00 59.05 C
+ATOM 6555 O VAL B 325 19.836 15.219 32.472 1.00 59.12 O
+ATOM 6556 CB VAL B 325 21.097 13.709 35.017 1.00 57.45 C
+ATOM 6557 CG1 VAL B 325 20.945 13.122 36.399 1.00 56.59 C
+ATOM 6558 CG2 VAL B 325 22.180 12.988 34.238 1.00 59.22 C
+ATOM 6559 N LEU B 326 20.320 13.090 31.960 1.00 60.39 N
+ATOM 6560 CA LEU B 326 20.550 13.372 30.552 1.00 62.37 C
+ATOM 6561 C LEU B 326 19.256 13.779 29.866 1.00 64.22 C
+ATOM 6562 O LEU B 326 19.231 14.745 29.101 1.00 65.01 O
+ATOM 6563 CB LEU B 326 21.143 12.147 29.852 1.00 63.15 C
+ATOM 6564 CG LEU B 326 22.665 12.106 29.670 1.00 65.71 C
+ATOM 6565 CD1 LEU B 326 23.371 12.580 30.928 1.00 67.05 C
+ATOM 6566 CD2 LEU B 326 23.090 10.690 29.311 1.00 65.33 C
+ATOM 6567 N VAL B 327 18.183 13.041 30.133 1.00 65.63 N
+ATOM 6568 CA VAL B 327 16.893 13.349 29.529 1.00 67.52 C
+ATOM 6569 C VAL B 327 16.359 14.647 30.122 1.00 69.92 C
+ATOM 6570 O VAL B 327 15.608 15.377 29.476 1.00 69.66 O
+ATOM 6571 CB VAL B 327 15.876 12.216 29.759 1.00 66.32 C
+ATOM 6572 CG1 VAL B 327 14.525 12.605 29.183 1.00 66.52 C
+ATOM 6573 CG2 VAL B 327 16.369 10.942 29.098 1.00 65.52 C
+ATOM 6574 N TYR B 328 16.756 14.932 31.358 1.00 72.74 N
+ATOM 6575 CA TYR B 328 16.348 16.163 32.022 1.00 76.02 C
+ATOM 6576 C TYR B 328 17.037 17.291 31.257 1.00 77.78 C
+ATOM 6577 O TYR B 328 16.844 18.472 31.546 1.00 78.09 O
+ATOM 6578 CB TYR B 328 16.812 16.151 33.478 1.00 77.74 C
+ATOM 6579 CG TYR B 328 16.485 17.408 34.254 1.00 79.63 C
+ATOM 6580 CD1 TYR B 328 15.163 17.760 34.531 1.00 80.32 C
+ATOM 6581 CD2 TYR B 328 17.501 18.241 34.724 1.00 80.04 C
+ATOM 6582 CE1 TYR B 328 14.863 18.913 35.260 1.00 80.80 C
+ATOM 6583 CE2 TYR B 328 17.214 19.391 35.450 1.00 80.87 C
+ATOM 6584 CZ TYR B 328 15.895 19.722 35.716 1.00 81.38 C
+ATOM 6585 OH TYR B 328 15.615 20.857 36.441 1.00 82.03 O
+ATOM 6586 N LYS B 329 17.850 16.890 30.281 1.00 79.88 N
+ATOM 6587 CA LYS B 329 18.600 17.787 29.405 1.00 81.39 C
+ATOM 6588 C LYS B 329 19.723 18.587 30.050 1.00 83.59 C
+ATOM 6589 O LYS B 329 19.907 18.562 31.268 1.00 83.24 O
+ATOM 6590 CB LYS B 329 17.642 18.733 28.672 1.00 80.39 C
+ATOM 6591 CG LYS B 329 16.803 18.031 27.617 1.00 79.33 C
+ATOM 6592 CD LYS B 329 17.701 17.265 26.658 1.00 78.67 C
+ATOM 6593 CE LYS B 329 16.904 16.425 25.680 1.00 79.11 C
+ATOM 6594 NZ LYS B 329 17.802 15.656 24.775 1.00 78.42 N
+ATOM 6595 N LEU B 330 20.480 19.283 29.204 1.00 85.60 N
+ATOM 6596 CA LEU B 330 21.605 20.106 29.642 1.00 86.96 C
+ATOM 6597 C LEU B 330 21.379 21.542 29.157 1.00 86.93 C
+ATOM 6598 O LEU B 330 20.366 21.767 28.462 0.00 86.83 O
+ATOM 6599 CB LEU B 330 22.913 19.551 29.058 1.00 86.99 C
+ATOM 6600 CG LEU B 330 24.204 19.585 29.890 1.00 87.63 C
+ATOM 6601 CD1 LEU B 330 24.624 21.019 30.165 1.00 87.55 C
+ATOM 6602 CD2 LEU B 330 23.993 18.820 31.190 1.00 86.69 C
+TER 6603 LEU B 330
+ATOM 6604 N MET D 1 21.489 14.233 -28.081 1.00 65.94 N
+ATOM 6605 CA MET D 1 20.004 14.146 -28.062 1.00 65.25 C
+ATOM 6606 C MET D 1 19.459 15.278 -27.194 1.00 64.01 C
+ATOM 6607 O MET D 1 20.121 15.729 -26.258 1.00 64.00 O
+ATOM 6608 CB MET D 1 19.566 12.797 -27.489 1.00 66.50 C
+ATOM 6609 CG MET D 1 20.002 12.587 -26.053 1.00 70.14 C
+ATOM 6610 SD MET D 1 19.434 11.037 -25.347 1.00 73.49 S
+ATOM 6611 CE MET D 1 20.975 10.113 -25.255 1.00 72.32 C
+ATOM 6612 N ASN D 2 18.250 15.731 -27.503 1.00 61.98 N
+ATOM 6613 CA ASN D 2 17.641 16.815 -26.746 1.00 60.38 C
+ATOM 6614 C ASN D 2 16.700 16.301 -25.653 1.00 56.40 C
+ATOM 6615 O ASN D 2 16.200 17.085 -24.848 1.00 53.87 O
+ATOM 6616 CB ASN D 2 16.890 17.754 -27.703 1.00 63.07 C
+ATOM 6617 CG ASN D 2 16.369 19.011 -27.012 1.00 65.94 C
+ATOM 6618 OD1 ASN D 2 17.078 19.650 -26.229 1.00 66.66 O
+ATOM 6619 ND2 ASN D 2 15.129 19.380 -27.318 1.00 67.68 N
+ATOM 6620 N LYS D 3 16.474 14.988 -25.624 1.00 51.85 N
+ATOM 6621 CA LYS D 3 15.595 14.384 -24.630 1.00 50.18 C
+ATOM 6622 C LYS D 3 16.244 14.160 -23.265 1.00 47.66 C
+ATOM 6623 O LYS D 3 17.427 13.826 -23.167 1.00 46.91 O
+ATOM 6624 CB LYS D 3 15.046 13.050 -25.132 1.00 53.27 C
+ATOM 6625 CG LYS D 3 13.891 13.165 -26.112 1.00 58.47 C
+ATOM 6626 CD LYS D 3 13.192 11.819 -26.261 1.00 61.14 C
+ATOM 6627 CE LYS D 3 12.068 11.869 -27.279 1.00 62.78 C
+ATOM 6628 NZ LYS D 3 11.275 10.604 -27.263 1.00 64.77 N
+ATOM 6629 N ALA D 4 15.449 14.352 -22.213 1.00 43.77 N
+ATOM 6630 CA ALA D 4 15.915 14.168 -20.843 1.00 38.58 C
+ATOM 6631 C ALA D 4 15.269 12.909 -20.306 1.00 36.04 C
+ATOM 6632 O ALA D 4 15.864 12.189 -19.516 1.00 33.78 O
+ATOM 6633 CB ALA D 4 15.528 15.375 -19.976 1.00 38.29 C
+ATOM 6634 N LEU D 5 14.044 12.649 -20.749 1.00 35.06 N
+ATOM 6635 CA LEU D 5 13.313 11.470 -20.315 1.00 35.55 C
+ATOM 6636 C LEU D 5 12.076 11.306 -21.174 1.00 36.90 C
+ATOM 6637 O LEU D 5 11.635 12.254 -21.840 1.00 35.10 O
+ATOM 6638 CB LEU D 5 12.890 11.607 -18.843 1.00 40.00 C
+ATOM 6639 CG LEU D 5 11.736 12.569 -18.518 1.00 40.72 C
+ATOM 6640 CD1 LEU D 5 10.405 11.868 -18.742 1.00 36.81 C
+ATOM 6641 CD2 LEU D 5 11.832 13.022 -17.062 1.00 41.60 C
+ATOM 6642 N SER D 6 11.522 10.098 -21.156 1.00 36.04 N
+ATOM 6643 CA SER D 6 10.316 9.801 -21.906 1.00 39.64 C
+ATOM 6644 C SER D 6 9.601 8.651 -21.228 1.00 39.65 C
+ATOM 6645 O SER D 6 10.243 7.741 -20.701 1.00 40.08 O
+ATOM 6646 CB SER D 6 10.649 9.433 -23.363 1.00 42.73 C
+ATOM 6647 OG SER D 6 11.551 8.344 -23.441 1.00 47.40 O
+ATOM 6648 N VAL D 7 8.273 8.707 -21.205 1.00 39.40 N
+ATOM 6649 CA VAL D 7 7.502 7.638 -20.595 1.00 42.62 C
+ATOM 6650 C VAL D 7 6.499 7.184 -21.648 1.00 45.22 C
+ATOM 6651 O VAL D 7 5.873 8.006 -22.325 1.00 45.72 O
+ATOM 6652 CB VAL D 7 6.784 8.100 -19.288 1.00 40.74 C
+ATOM 6653 CG1 VAL D 7 7.623 9.160 -18.577 1.00 38.95 C
+ATOM 6654 CG2 VAL D 7 5.392 8.598 -19.586 1.00 42.83 C
+ATOM 6655 N GLU D 8 6.357 5.870 -21.780 1.00 48.01 N
+ATOM 6656 CA GLU D 8 5.488 5.288 -22.789 1.00 51.28 C
+ATOM 6657 C GLU D 8 4.424 4.366 -22.213 1.00 51.33 C
+ATOM 6658 O GLU D 8 4.733 3.473 -21.423 1.00 52.68 O
+ATOM 6659 CB GLU D 8 6.368 4.524 -23.781 1.00 53.67 C
+ATOM 6660 CG GLU D 8 5.649 3.881 -24.952 1.00 59.99 C
+ATOM 6661 CD GLU D 8 6.557 2.919 -25.707 1.00 62.23 C
+ATOM 6662 OE1 GLU D 8 7.620 3.358 -26.204 1.00 63.10 O
+ATOM 6663 OE2 GLU D 8 6.210 1.721 -25.793 1.00 64.78 O
+ATOM 6664 N ASN D 9 3.175 4.591 -22.617 1.00 52.03 N
+ATOM 6665 CA ASN D 9 2.035 3.780 -22.182 1.00 54.22 C
+ATOM 6666 C ASN D 9 2.149 3.346 -20.726 1.00 53.74 C
+ATOM 6667 O ASN D 9 1.789 2.222 -20.374 1.00 54.06 O
+ATOM 6668 CB ASN D 9 1.909 2.530 -23.067 1.00 56.54 C
+ATOM 6669 CG ASN D 9 0.592 1.787 -22.854 1.00 61.57 C
+ATOM 6670 OD1 ASN D 9 0.497 0.581 -23.093 1.00 63.53 O
+ATOM 6671 ND2 ASN D 9 -0.434 2.510 -22.415 1.00 63.73 N
+ATOM 6672 N LEU D 10 2.638 4.242 -19.877 1.00 53.66 N
+ATOM 6673 CA LEU D 10 2.819 3.922 -18.470 1.00 53.02 C
+ATOM 6674 C LEU D 10 1.518 3.641 -17.732 1.00 52.97 C
+ATOM 6675 O LEU D 10 0.564 4.409 -17.813 1.00 51.66 O
+ATOM 6676 CB LEU D 10 3.570 5.055 -17.772 1.00 52.56 C
+ATOM 6677 CG LEU D 10 3.876 4.862 -16.286 1.00 51.87 C
+ATOM 6678 CD1 LEU D 10 4.653 3.572 -16.078 1.00 49.45 C
+ATOM 6679 CD2 LEU D 10 4.676 6.062 -15.779 1.00 50.76 C
+ATOM 6680 N GLY D 11 1.494 2.524 -17.013 1.00 55.02 N
+ATOM 6681 CA GLY D 11 0.324 2.145 -16.240 1.00 57.12 C
+ATOM 6682 C GLY D 11 0.793 1.566 -14.919 1.00 58.81 C
+ATOM 6683 O GLY D 11 1.768 0.817 -14.890 1.00 59.24 O
+ATOM 6684 N PHE D 12 0.113 1.897 -13.825 1.00 61.11 N
+ATOM 6685 CA PHE D 12 0.526 1.391 -12.520 1.00 63.15 C
+ATOM 6686 C PHE D 12 -0.562 1.411 -11.454 1.00 65.74 C
+ATOM 6687 O PHE D 12 -1.485 2.228 -11.493 1.00 64.24 O
+ATOM 6688 CB PHE D 12 1.750 2.183 -12.028 1.00 61.85 C
+ATOM 6689 CG PHE D 12 2.202 1.822 -10.632 1.00 60.38 C
+ATOM 6690 CD1 PHE D 12 1.588 2.384 -9.514 1.00 58.90 C
+ATOM 6691 CD2 PHE D 12 3.237 0.911 -10.435 1.00 59.24 C
+ATOM 6692 CE1 PHE D 12 2.000 2.043 -8.224 1.00 57.43 C
+ATOM 6693 CE2 PHE D 12 3.655 0.564 -9.146 1.00 56.69 C
+ATOM 6694 CZ PHE D 12 3.036 1.131 -8.043 1.00 55.63 C
+ATOM 6695 N TYR D 13 -0.431 0.488 -10.504 1.00 69.55 N
+ATOM 6696 CA TYR D 13 -1.345 0.361 -9.376 1.00 74.19 C
+ATOM 6697 C TYR D 13 -0.567 -0.272 -8.227 1.00 76.85 C
+ATOM 6698 O TYR D 13 0.367 -1.041 -8.459 1.00 77.51 O
+ATOM 6699 CB TYR D 13 -2.559 -0.506 -9.746 1.00 75.62 C
+ATOM 6700 CG TYR D 13 -2.233 -1.905 -10.237 1.00 77.96 C
+ATOM 6701 CD1 TYR D 13 -1.675 -2.861 -9.383 1.00 78.11 C
+ATOM 6702 CD2 TYR D 13 -2.487 -2.275 -11.560 1.00 78.73 C
+ATOM 6703 CE1 TYR D 13 -1.377 -4.148 -9.834 1.00 78.90 C
+ATOM 6704 CE2 TYR D 13 -2.193 -3.560 -12.022 1.00 79.29 C
+ATOM 6705 CZ TYR D 13 -1.638 -4.490 -11.154 1.00 79.79 C
+ATOM 6706 OH TYR D 13 -1.341 -5.757 -11.608 1.00 80.87 O
+ATOM 6707 N TYR D 14 -0.935 0.063 -6.994 1.00 79.76 N
+ATOM 6708 CA TYR D 14 -0.255 -0.496 -5.831 1.00 82.84 C
+ATOM 6709 C TYR D 14 -0.798 -1.873 -5.467 1.00 85.68 C
+ATOM 6710 O TYR D 14 -0.035 -2.789 -5.153 1.00 85.40 O
+ATOM 6711 CB TYR D 14 -0.393 0.430 -4.619 1.00 82.29 C
+ATOM 6712 CG TYR D 14 0.583 1.583 -4.597 1.00 82.07 C
+ATOM 6713 CD1 TYR D 14 0.332 2.752 -5.310 1.00 82.42 C
+ATOM 6714 CD2 TYR D 14 1.766 1.500 -3.863 1.00 82.08 C
+ATOM 6715 CE1 TYR D 14 1.235 3.814 -5.292 1.00 82.92 C
+ATOM 6716 CE2 TYR D 14 2.676 2.553 -3.839 1.00 82.62 C
+ATOM 6717 CZ TYR D 14 2.405 3.707 -4.554 1.00 82.99 C
+ATOM 6718 OH TYR D 14 3.306 4.750 -4.531 1.00 83.52 O
+ATOM 6719 N GLN D 15 -2.120 -2.014 -5.511 1.00 88.67 N
+ATOM 6720 CA GLN D 15 -2.758 -3.277 -5.169 1.00 91.88 C
+ATOM 6721 C GLN D 15 -3.827 -3.677 -6.186 1.00 92.97 C
+ATOM 6722 O GLN D 15 -3.873 -4.829 -6.625 1.00 93.32 O
+ATOM 6723 CB GLN D 15 -3.370 -3.176 -3.770 1.00 93.26 C
+ATOM 6724 CG GLN D 15 -3.914 -4.484 -3.221 1.00 96.50 C
+ATOM 6725 CD GLN D 15 -4.368 -4.364 -1.774 1.00 98.30 C
+ATOM 6726 OE1 GLN D 15 -4.891 -5.317 -1.191 1.00 99.18 O
+ATOM 6727 NE2 GLN D 15 -4.166 -3.188 -1.186 1.00 98.89 N
+ATOM 6728 N ALA D 16 -4.678 -2.725 -6.560 1.00 93.73 N
+ATOM 6729 CA ALA D 16 -5.746 -2.980 -7.525 1.00 94.33 C
+ATOM 6730 C ALA D 16 -5.210 -3.653 -8.788 1.00 94.75 C
+ATOM 6731 O ALA D 16 -5.683 -4.720 -9.188 1.00 94.68 O
+ATOM 6732 CB ALA D 16 -6.446 -1.670 -7.888 1.00 94.07 C
+ATOM 6733 N PHE D 21 -3.357 5.722 -12.767 1.00 68.59 N
+ATOM 6734 CA PHE D 21 -3.331 6.064 -14.187 1.00 68.67 C
+ATOM 6735 C PHE D 21 -3.058 4.868 -15.102 1.00 68.26 C
+ATOM 6736 O PHE D 21 -2.707 3.780 -14.642 1.00 67.84 O
+ATOM 6737 CB PHE D 21 -2.297 7.172 -14.455 1.00 68.36 C
+ATOM 6738 CG PHE D 21 -1.071 7.091 -13.584 1.00 68.37 C
+ATOM 6739 CD1 PHE D 21 -0.941 7.916 -12.469 1.00 67.71 C
+ATOM 6740 CD2 PHE D 21 -0.055 6.181 -13.866 1.00 67.93 C
+ATOM 6741 CE1 PHE D 21 0.181 7.836 -11.648 1.00 66.69 C
+ATOM 6742 CE2 PHE D 21 1.070 6.094 -13.051 1.00 66.50 C
+ATOM 6743 CZ PHE D 21 1.188 6.924 -11.939 1.00 66.62 C
+ATOM 6744 N GLN D 22 -3.226 5.090 -16.403 1.00 68.46 N
+ATOM 6745 CA GLN D 22 -3.027 4.056 -17.413 1.00 68.03 C
+ATOM 6746 C GLN D 22 -2.820 4.747 -18.768 1.00 66.35 C
+ATOM 6747 O GLN D 22 -3.381 5.813 -19.011 1.00 65.57 O
+ATOM 6748 CB GLN D 22 -4.265 3.148 -17.453 1.00 69.77 C
+ATOM 6749 CG GLN D 22 -4.038 1.759 -18.043 1.00 72.35 C
+ATOM 6750 CD GLN D 22 -5.278 0.872 -17.956 1.00 73.53 C
+ATOM 6751 OE1 GLN D 22 -5.818 0.644 -16.871 1.00 73.67 O
+ATOM 6752 NE2 GLN D 22 -5.728 0.365 -19.101 1.00 74.21 N
+ATOM 6753 N GLN D 23 -2.013 4.145 -19.639 1.00 65.92 N
+ATOM 6754 CA GLN D 23 -1.729 4.713 -20.963 1.00 65.04 C
+ATOM 6755 C GLN D 23 -1.149 6.129 -20.903 1.00 63.26 C
+ATOM 6756 O GLN D 23 -1.473 6.975 -21.745 1.00 61.89 O
+ATOM 6757 CB GLN D 23 -2.995 4.738 -21.831 1.00 68.17 C
+ATOM 6758 CG GLN D 23 -3.301 3.444 -22.576 1.00 72.20 C
+ATOM 6759 CD GLN D 23 -3.707 2.310 -21.654 1.00 75.29 C
+ATOM 6760 OE1 GLN D 23 -4.716 2.399 -20.949 1.00 76.08 O
+ATOM 6761 NE2 GLN D 23 -2.924 1.234 -21.655 1.00 75.78 N
+ATOM 6762 N LEU D 24 -0.284 6.380 -19.923 1.00 60.40 N
+ATOM 6763 CA LEU D 24 0.322 7.701 -19.758 1.00 56.85 C
+ATOM 6764 C LEU D 24 1.535 7.872 -20.661 1.00 54.79 C
+ATOM 6765 O LEU D 24 2.449 7.046 -20.642 1.00 53.88 O
+ATOM 6766 CB LEU D 24 0.750 7.904 -18.307 1.00 56.88 C
+ATOM 6767 CG LEU D 24 0.660 9.315 -17.719 1.00 56.91 C
+ATOM 6768 CD1 LEU D 24 1.494 9.353 -16.444 1.00 55.68 C
+ATOM 6769 CD2 LEU D 24 1.153 10.357 -18.712 1.00 55.95 C
+ATOM 6770 N ASN D 25 1.546 8.951 -21.441 1.00 52.26 N
+ATOM 6771 CA ASN D 25 2.654 9.224 -22.350 1.00 50.94 C
+ATOM 6772 C ASN D 25 3.110 10.676 -22.313 1.00 50.86 C
+ATOM 6773 O ASN D 25 2.292 11.601 -22.315 1.00 51.42 O
+ATOM 6774 CB ASN D 25 2.274 8.903 -23.806 1.00 52.17 C
+ATOM 6775 CG ASN D 25 1.703 7.511 -23.977 1.00 51.55 C
+ATOM 6776 OD1 ASN D 25 0.514 7.283 -23.756 1.00 53.77 O
+ATOM 6777 ND2 ASN D 25 2.551 6.570 -24.363 1.00 51.79 N
+ATOM 6778 N PHE D 26 4.422 10.865 -22.281 1.00 47.65 N
+ATOM 6779 CA PHE D 26 5.012 12.192 -22.315 1.00 45.76 C
+ATOM 6780 C PHE D 26 6.523 12.096 -22.308 1.00 44.87 C
+ATOM 6781 O PHE D 26 7.093 11.086 -21.901 1.00 43.94 O
+ATOM 6782 CB PHE D 26 4.522 13.088 -21.152 1.00 43.32 C
+ATOM 6783 CG PHE D 26 5.007 12.675 -19.786 1.00 40.80 C
+ATOM 6784 CD1 PHE D 26 4.311 11.732 -19.038 1.00 39.09 C
+ATOM 6785 CD2 PHE D 26 6.148 13.257 -19.233 1.00 40.31 C
+ATOM 6786 CE1 PHE D 26 4.744 11.372 -17.754 1.00 39.24 C
+ATOM 6787 CE2 PHE D 26 6.589 12.905 -17.951 1.00 38.55 C
+ATOM 6788 CZ PHE D 26 5.884 11.960 -17.213 1.00 38.18 C
+ATOM 6789 N ASP D 27 7.168 13.143 -22.802 1.00 45.63 N
+ATOM 6790 CA ASP D 27 8.616 13.186 -22.823 1.00 46.44 C
+ATOM 6791 C ASP D 27 9.096 14.607 -22.583 1.00 42.57 C
+ATOM 6792 O ASP D 27 8.387 15.576 -22.858 1.00 42.01 O
+ATOM 6793 CB ASP D 27 9.163 12.640 -24.149 1.00 51.74 C
+ATOM 6794 CG ASP D 27 8.543 13.300 -25.358 1.00 57.28 C
+ATOM 6795 OD1 ASP D 27 8.619 14.547 -25.465 1.00 58.71 O
+ATOM 6796 OD2 ASP D 27 7.990 12.561 -26.209 1.00 62.75 O
+ATOM 6797 N LEU D 28 10.305 14.724 -22.056 1.00 40.27 N
+ATOM 6798 CA LEU D 28 10.871 16.028 -21.762 1.00 38.76 C
+ATOM 6799 C LEU D 28 12.203 16.222 -22.434 1.00 38.82 C
+ATOM 6800 O LEU D 28 12.961 15.270 -22.643 1.00 39.05 O
+ATOM 6801 CB LEU D 28 11.076 16.204 -20.255 1.00 37.04 C
+ATOM 6802 CG LEU D 28 9.853 16.184 -19.349 1.00 37.87 C
+ATOM 6803 CD1 LEU D 28 10.316 16.319 -17.899 1.00 38.45 C
+ATOM 6804 CD2 LEU D 28 8.905 17.309 -19.741 1.00 36.62 C
+ATOM 6805 N ASN D 29 12.490 17.476 -22.746 1.00 37.78 N
+ATOM 6806 CA ASN D 29 13.742 17.832 -23.366 1.00 39.60 C
+ATOM 6807 C ASN D 29 14.599 18.484 -22.299 1.00 39.62 C
+ATOM 6808 O ASN D 29 14.079 18.996 -21.306 1.00 41.70 O
+ATOM 6809 CB ASN D 29 13.482 18.788 -24.528 1.00 41.09 C
+ATOM 6810 CG ASN D 29 12.650 18.145 -25.625 1.00 43.22 C
+ATOM 6811 OD1 ASN D 29 11.843 18.806 -26.269 1.00 46.42 O
+ATOM 6812 ND2 ASN D 29 12.847 16.848 -25.842 1.00 42.58 N
+ATOM 6813 N LYS D 30 15.910 18.453 -22.488 1.00 38.10 N
+ATOM 6814 CA LYS D 30 16.804 19.058 -21.521 1.00 38.26 C
+ATOM 6815 C LYS D 30 16.421 20.523 -21.361 1.00 37.43 C
+ATOM 6816 O LYS D 30 16.064 21.184 -22.340 1.00 38.33 O
+ATOM 6817 CB LYS D 30 18.260 18.939 -21.993 1.00 38.79 C
+ATOM 6818 CG LYS D 30 18.682 17.511 -22.356 1.00 44.20 C
+ATOM 6819 CD LYS D 30 20.202 17.383 -22.479 1.00 47.73 C
+ATOM 6820 CE LYS D 30 20.627 16.101 -23.210 1.00 50.06 C
+ATOM 6821 NZ LYS D 30 20.157 14.841 -22.567 1.00 53.04 N
+ATOM 6822 N GLY D 31 16.470 21.024 -20.128 1.00 34.19 N
+ATOM 6823 CA GLY D 31 16.143 22.418 -19.896 1.00 30.16 C
+ATOM 6824 C GLY D 31 14.669 22.713 -19.701 1.00 29.94 C
+ATOM 6825 O GLY D 31 14.288 23.856 -19.460 1.00 31.89 O
+ATOM 6826 N ASP D 32 13.830 21.695 -19.827 1.00 28.88 N
+ATOM 6827 CA ASP D 32 12.394 21.867 -19.637 1.00 30.83 C
+ATOM 6828 C ASP D 32 12.047 21.927 -18.137 1.00 32.00 C
+ATOM 6829 O ASP D 32 12.792 21.420 -17.286 1.00 29.28 O
+ATOM 6830 CB ASP D 32 11.633 20.677 -20.245 1.00 32.89 C
+ATOM 6831 CG ASP D 32 11.303 20.857 -21.727 1.00 34.70 C
+ATOM 6832 OD1 ASP D 32 10.769 19.888 -22.314 1.00 35.30 O
+ATOM 6833 OD2 ASP D 32 11.552 21.946 -22.298 1.00 33.59 O
+ATOM 6834 N ILE D 33 10.933 22.578 -17.817 1.00 30.99 N
+ATOM 6835 CA ILE D 33 10.448 22.596 -16.445 1.00 29.50 C
+ATOM 6836 C ILE D 33 9.065 21.960 -16.515 1.00 27.71 C
+ATOM 6837 O ILE D 33 8.145 22.504 -17.124 1.00 28.70 O
+ATOM 6838 CB ILE D 33 10.306 24.002 -15.840 1.00 30.90 C
+ATOM 6839 CG1 ILE D 33 11.679 24.683 -15.721 1.00 29.35 C
+ATOM 6840 CG2 ILE D 33 9.653 23.876 -14.444 1.00 26.38 C
+ATOM 6841 CD1 ILE D 33 11.630 26.082 -15.147 0.00 29.84 C
+ATOM 6842 N LEU D 34 8.931 20.789 -15.914 1.00 27.68 N
+ATOM 6843 CA LEU D 34 7.664 20.069 -15.906 1.00 27.17 C
+ATOM 6844 C LEU D 34 6.999 20.189 -14.541 1.00 27.61 C
+ATOM 6845 O LEU D 34 7.619 19.915 -13.509 1.00 25.18 O
+ATOM 6846 CB LEU D 34 7.893 18.573 -16.179 1.00 28.14 C
+ATOM 6847 CG LEU D 34 6.751 17.670 -16.670 1.00 30.16 C
+ATOM 6848 CD1 LEU D 34 6.839 16.344 -15.982 1.00 30.30 C
+ATOM 6849 CD2 LEU D 34 5.393 18.288 -16.427 1.00 32.48 C
+ATOM 6850 N ALA D 35 5.736 20.591 -14.542 1.00 27.50 N
+ATOM 6851 CA ALA D 35 4.978 20.668 -13.312 1.00 27.48 C
+ATOM 6852 C ALA D 35 3.904 19.595 -13.415 1.00 28.34 C
+ATOM 6853 O ALA D 35 3.168 19.536 -14.405 1.00 26.53 O
+ATOM 6854 CB ALA D 35 4.329 22.045 -13.145 1.00 26.92 C
+ATOM 6855 N VAL D 36 3.858 18.719 -12.414 1.00 27.66 N
+ATOM 6856 CA VAL D 36 2.839 17.686 -12.352 1.00 29.49 C
+ATOM 6857 C VAL D 36 1.798 18.282 -11.404 1.00 29.32 C
+ATOM 6858 O VAL D 36 1.988 18.285 -10.193 1.00 29.63 O
+ATOM 6859 CB VAL D 36 3.396 16.372 -11.759 1.00 30.78 C
+ATOM 6860 CG1 VAL D 36 2.332 15.293 -11.820 1.00 29.40 C
+ATOM 6861 CG2 VAL D 36 4.635 15.933 -12.530 1.00 30.16 C
+ATOM 6862 N LEU D 37 0.716 18.805 -11.971 1.00 31.59 N
+ATOM 6863 CA LEU D 37 -0.348 19.456 -11.212 1.00 32.31 C
+ATOM 6864 C LEU D 37 -1.433 18.494 -10.772 1.00 32.88 C
+ATOM 6865 O LEU D 37 -1.994 17.769 -11.586 1.00 33.53 O
+ATOM 6866 CB LEU D 37 -0.996 20.546 -12.062 1.00 32.50 C
+ATOM 6867 CG LEU D 37 -1.265 21.942 -11.504 1.00 34.70 C
+ATOM 6868 CD1 LEU D 37 -2.463 22.507 -12.258 1.00 27.91 C
+ATOM 6869 CD2 LEU D 37 -1.520 21.918 -9.994 1.00 31.07 C
+ATOM 6870 N GLY D 38 -1.742 18.512 -9.480 1.00 34.59 N
+ATOM 6871 CA GLY D 38 -2.770 17.637 -8.951 1.00 34.51 C
+ATOM 6872 C GLY D 38 -2.990 17.831 -7.466 1.00 34.94 C
+ATOM 6873 O GLY D 38 -2.272 18.586 -6.812 1.00 36.29 O
+ATOM 6874 N GLN D 39 -3.991 17.153 -6.925 1.00 37.06 N
+ATOM 6875 CA GLN D 39 -4.281 17.263 -5.505 1.00 40.36 C
+ATOM 6876 C GLN D 39 -3.774 16.006 -4.789 1.00 44.72 C
+ATOM 6877 O GLN D 39 -3.606 14.957 -5.412 1.00 45.51 O
+ATOM 6878 CB GLN D 39 -5.781 17.454 -5.299 1.00 36.64 C
+ATOM 6879 CG GLN D 39 -6.350 18.613 -6.110 1.00 36.43 C
+ATOM 6880 CD GLN D 39 -7.696 19.098 -5.595 1.00 36.24 C
+ATOM 6881 OE1 GLN D 39 -7.762 19.910 -4.669 1.00 33.70 O
+ATOM 6882 NE2 GLN D 39 -8.774 18.594 -6.186 1.00 32.10 N
+ATOM 6883 N ASN D 40 -3.518 16.127 -3.488 1.00 49.54 N
+ATOM 6884 CA ASN D 40 -3.001 15.024 -2.677 1.00 53.73 C
+ATOM 6885 C ASN D 40 -3.646 13.669 -2.926 1.00 54.94 C
+ATOM 6886 O ASN D 40 -4.870 13.553 -3.032 1.00 56.32 O
+ATOM 6887 CB ASN D 40 -3.128 15.352 -1.183 1.00 56.97 C
+ATOM 6888 CG ASN D 40 -2.667 14.196 -0.287 1.00 62.15 C
+ATOM 6889 OD1 ASN D 40 -1.465 13.946 -0.132 1.00 62.62 O
+ATOM 6890 ND2 ASN D 40 -3.628 13.480 0.294 1.00 61.01 N
+ATOM 6891 N GLY D 41 -2.801 12.644 -2.999 1.00 55.80 N
+ATOM 6892 CA GLY D 41 -3.269 11.284 -3.207 1.00 56.20 C
+ATOM 6893 C GLY D 41 -3.897 11.014 -4.557 1.00 56.14 C
+ATOM 6894 O GLY D 41 -4.595 10.017 -4.731 1.00 56.11 O
+ATOM 6895 N CYS D 42 -3.646 11.889 -5.523 1.00 56.53 N
+ATOM 6896 CA CYS D 42 -4.222 11.705 -6.845 1.00 57.04 C
+ATOM 6897 C CYS D 42 -3.231 11.256 -7.913 1.00 55.24 C
+ATOM 6898 O CYS D 42 -3.469 11.453 -9.098 1.00 56.05 O
+ATOM 6899 CB CYS D 42 -4.942 12.986 -7.284 1.00 58.99 C
+ATOM 6900 SG CYS D 42 -6.408 13.376 -6.266 1.00 63.18 S
+ATOM 6901 N GLY D 43 -2.121 10.657 -7.491 1.00 54.04 N
+ATOM 6902 CA GLY D 43 -1.147 10.161 -8.447 1.00 53.13 C
+ATOM 6903 C GLY D 43 0.257 10.748 -8.508 1.00 52.44 C
+ATOM 6904 O GLY D 43 1.234 9.992 -8.552 1.00 49.47 O
+ATOM 6905 N LYS D 44 0.359 12.079 -8.506 1.00 51.88 N
+ATOM 6906 CA LYS D 44 1.645 12.773 -8.617 1.00 51.93 C
+ATOM 6907 C LYS D 44 2.787 12.253 -7.752 1.00 51.54 C
+ATOM 6908 O LYS D 44 3.930 12.190 -8.203 1.00 51.89 O
+ATOM 6909 CB LYS D 44 1.463 14.273 -8.375 1.00 52.23 C
+ATOM 6910 CG LYS D 44 1.015 14.639 -6.985 1.00 48.55 C
+ATOM 6911 CD LYS D 44 0.683 16.114 -6.913 1.00 46.25 C
+ATOM 6912 CE LYS D 44 0.196 16.476 -5.526 1.00 45.38 C
+ATOM 6913 NZ LYS D 44 -0.100 17.912 -5.438 1.00 46.16 N
+ATOM 6914 N SER D 45 2.496 11.877 -6.517 1.00 50.18 N
+ATOM 6915 CA SER D 45 3.554 11.364 -5.661 1.00 50.05 C
+ATOM 6916 C SER D 45 4.088 10.024 -6.181 1.00 48.14 C
+ATOM 6917 O SER D 45 5.294 9.827 -6.278 1.00 49.63 O
+ATOM 6918 CB SER D 45 3.048 11.203 -4.230 1.00 49.82 C
+ATOM 6919 OG SER D 45 4.110 10.809 -3.383 1.00 53.11 O
+ATOM 6920 N THR D 46 3.188 9.106 -6.513 1.00 47.86 N
+ATOM 6921 CA THR D 46 3.580 7.791 -7.029 1.00 47.17 C
+ATOM 6922 C THR D 46 4.335 7.901 -8.362 1.00 45.26 C
+ATOM 6923 O THR D 46 5.217 7.091 -8.658 1.00 42.71 O
+ATOM 6924 CB THR D 46 2.339 6.887 -7.203 1.00 47.76 C
+ATOM 6925 OG1 THR D 46 1.777 6.619 -5.911 1.00 48.08 O
+ATOM 6926 CG2 THR D 46 2.708 5.569 -7.877 1.00 46.35 C
+ATOM 6927 N LEU D 47 3.989 8.912 -9.153 1.00 43.93 N
+ATOM 6928 CA LEU D 47 4.653 9.142 -10.429 1.00 44.65 C
+ATOM 6929 C LEU D 47 6.145 9.378 -10.185 1.00 45.17 C
+ATOM 6930 O LEU D 47 6.987 8.817 -10.887 1.00 44.01 O
+ATOM 6931 CB LEU D 47 4.063 10.368 -11.123 1.00 46.10 C
+ATOM 6932 CG LEU D 47 3.884 10.375 -12.646 1.00 48.03 C
+ATOM 6933 CD1 LEU D 47 4.005 11.817 -13.121 1.00 47.33 C
+ATOM 6934 CD2 LEU D 47 4.922 9.497 -13.344 1.00 46.55 C
+ATOM 6935 N LEU D 48 6.473 10.210 -9.191 1.00 44.93 N
+ATOM 6936 CA LEU D 48 7.875 10.496 -8.884 1.00 45.37 C
+ATOM 6937 C LEU D 48 8.606 9.229 -8.491 1.00 45.66 C
+ATOM 6938 O LEU D 48 9.763 9.035 -8.855 1.00 45.24 O
+ATOM 6939 CB LEU D 48 8.009 11.522 -7.748 1.00 46.33 C
+ATOM 6940 CG LEU D 48 7.737 12.995 -8.054 1.00 44.82 C
+ATOM 6941 CD1 LEU D 48 8.189 13.837 -6.873 1.00 46.59 C
+ATOM 6942 CD2 LEU D 48 8.481 13.423 -9.297 1.00 45.01 C
+ATOM 6943 N ASP D 49 7.933 8.378 -7.727 1.00 47.29 N
+ATOM 6944 CA ASP D 49 8.519 7.113 -7.309 1.00 50.77 C
+ATOM 6945 C ASP D 49 8.884 6.287 -8.544 1.00 49.13 C
+ATOM 6946 O ASP D 49 9.917 5.614 -8.568 1.00 48.86 O
+ATOM 6947 CB ASP D 49 7.528 6.333 -6.439 1.00 56.16 C
+ATOM 6948 CG ASP D 49 7.367 6.935 -5.050 1.00 62.39 C
+ATOM 6949 OD1 ASP D 49 7.250 8.176 -4.945 1.00 65.76 O
+ATOM 6950 OD2 ASP D 49 7.348 6.164 -4.062 1.00 65.32 O
+ATOM 6951 N LEU D 50 8.032 6.346 -9.565 1.00 46.65 N
+ATOM 6952 CA LEU D 50 8.261 5.604 -10.806 1.00 45.94 C
+ATOM 6953 C LEU D 50 9.408 6.196 -11.610 1.00 44.76 C
+ATOM 6954 O LEU D 50 10.212 5.457 -12.183 1.00 43.58 O
+ATOM 6955 CB LEU D 50 6.999 5.591 -11.672 1.00 45.47 C
+ATOM 6956 CG LEU D 50 5.811 4.805 -11.116 1.00 48.24 C
+ATOM 6957 CD1 LEU D 50 4.587 5.004 -12.006 1.00 48.06 C
+ATOM 6958 CD2 LEU D 50 6.182 3.333 -11.030 1.00 47.79 C
+ATOM 6959 N LEU D 51 9.482 7.524 -11.655 1.00 42.63 N
+ATOM 6960 CA LEU D 51 10.542 8.186 -12.395 1.00 43.77 C
+ATOM 6961 C LEU D 51 11.901 7.921 -11.751 1.00 45.96 C
+ATOM 6962 O LEU D 51 12.926 7.923 -12.436 1.00 45.78 O
+ATOM 6963 CB LEU D 51 10.277 9.693 -12.491 1.00 42.88 C
+ATOM 6964 CG LEU D 51 9.075 10.128 -13.339 1.00 44.20 C
+ATOM 6965 CD1 LEU D 51 8.917 11.644 -13.285 1.00 43.19 C
+ATOM 6966 CD2 LEU D 51 9.269 9.668 -14.782 1.00 44.12 C
+ATOM 6967 N LEU D 52 11.908 7.677 -10.441 1.00 47.64 N
+ATOM 6968 CA LEU D 52 13.152 7.390 -9.726 1.00 49.59 C
+ATOM 6969 C LEU D 52 13.519 5.923 -9.869 1.00 51.14 C
+ATOM 6970 O LEU D 52 14.685 5.551 -9.751 1.00 53.38 O
+ATOM 6971 CB LEU D 52 13.024 7.735 -8.237 1.00 49.35 C
+ATOM 6972 CG LEU D 52 13.194 9.211 -7.866 1.00 49.41 C
+ATOM 6973 CD1 LEU D 52 12.728 9.456 -6.440 1.00 49.83 C
+ATOM 6974 CD2 LEU D 52 14.651 9.602 -8.044 1.00 48.23 C
+ATOM 6975 N GLY D 53 12.515 5.093 -10.124 1.00 52.78 N
+ATOM 6976 CA GLY D 53 12.755 3.673 -10.278 1.00 54.61 C
+ATOM 6977 C GLY D 53 12.536 2.892 -8.996 1.00 56.57 C
+ATOM 6978 O GLY D 53 12.935 1.734 -8.901 1.00 56.43 O
+ATOM 6979 N ILE D 54 11.909 3.520 -8.006 1.00 58.97 N
+ATOM 6980 CA ILE D 54 11.644 2.848 -6.738 1.00 61.48 C
+ATOM 6981 C ILE D 54 10.667 1.695 -6.950 1.00 63.59 C
+ATOM 6982 O ILE D 54 10.685 0.708 -6.212 1.00 65.60 O
+ATOM 6983 CB ILE D 54 11.063 3.826 -5.693 1.00 61.38 C
+ATOM 6984 CG1 ILE D 54 12.157 4.786 -5.215 1.00 60.05 C
+ATOM 6985 CG2 ILE D 54 10.484 3.055 -4.515 1.00 61.47 C
+ATOM 6986 CD1 ILE D 54 11.672 5.820 -4.229 0.00 60.57 C
+ATOM 6987 N HIS D 55 9.821 1.821 -7.968 1.00 64.69 N
+ATOM 6988 CA HIS D 55 8.840 0.791 -8.287 1.00 65.70 C
+ATOM 6989 C HIS D 55 8.837 0.445 -9.770 1.00 65.76 C
+ATOM 6990 O HIS D 55 9.061 1.304 -10.627 1.00 65.26 O
+ATOM 6991 CB HIS D 55 7.443 1.246 -7.861 1.00 66.60 C
+ATOM 6992 CG HIS D 55 7.243 1.261 -6.379 1.00 68.48 C
+ATOM 6993 ND1 HIS D 55 6.257 2.006 -5.769 1.00 68.65 N
+ATOM 6994 CD2 HIS D 55 7.890 0.607 -5.385 1.00 69.35 C
+ATOM 6995 CE1 HIS D 55 6.307 1.811 -4.463 1.00 70.62 C
+ATOM 6996 NE2 HIS D 55 7.289 0.966 -4.204 1.00 69.24 N
+ATOM 6997 N ARG D 56 8.586 -0.825 -10.061 1.00 66.24 N
+ATOM 6998 CA ARG D 56 8.545 -1.315 -11.431 1.00 67.16 C
+ATOM 6999 C ARG D 56 7.165 -1.030 -12.026 1.00 65.46 C
+ATOM 7000 O ARG D 56 6.141 -1.333 -11.412 1.00 66.20 O
+ATOM 7001 CB ARG D 56 8.810 -2.824 -11.445 1.00 70.49 C
+ATOM 7002 CG ARG D 56 9.002 -3.426 -12.828 1.00 75.72 C
+ATOM 7003 CD ARG D 56 8.685 -4.923 -12.839 1.00 79.47 C
+ATOM 7004 NE ARG D 56 9.448 -5.678 -11.844 1.00 83.33 N
+ATOM 7005 CZ ARG D 56 9.291 -6.980 -11.609 1.00 84.97 C
+ATOM 7006 NH1 ARG D 56 8.396 -7.680 -12.298 1.00 85.06 N
+ATOM 7007 NH2 ARG D 56 10.024 -7.582 -10.681 1.00 84.94 N
+ATOM 7008 N PRO D 57 7.121 -0.434 -13.226 1.00 63.71 N
+ATOM 7009 CA PRO D 57 5.860 -0.112 -13.902 1.00 63.18 C
+ATOM 7010 C PRO D 57 5.081 -1.385 -14.229 1.00 63.19 C
+ATOM 7011 O PRO D 57 5.673 -2.383 -14.628 1.00 64.07 O
+ATOM 7012 CB PRO D 57 6.322 0.593 -15.177 1.00 62.45 C
+ATOM 7013 CG PRO D 57 7.645 1.164 -14.803 1.00 61.27 C
+ATOM 7014 CD PRO D 57 8.268 0.061 -14.003 1.00 62.84 C
+ATOM 7015 N ILE D 58 3.763 -1.359 -14.063 1.00 63.56 N
+ATOM 7016 CA ILE D 58 2.957 -2.534 -14.381 1.00 64.32 C
+ATOM 7017 C ILE D 58 2.786 -2.613 -15.898 1.00 63.95 C
+ATOM 7018 O ILE D 58 2.762 -3.701 -16.475 1.00 63.89 O
+ATOM 7019 CB ILE D 58 1.570 -2.485 -13.681 1.00 64.93 C
+ATOM 7020 CG1 ILE D 58 1.699 -2.983 -12.236 1.00 63.72 C
+ATOM 7021 CG2 ILE D 58 0.562 -3.345 -14.435 1.00 65.26 C
+ATOM 7022 CD1 ILE D 58 2.650 -2.178 -11.381 0.00 64.32 C
+ATOM 7023 N GLN D 59 2.678 -1.450 -16.533 1.00 62.73 N
+ATOM 7024 CA GLN D 59 2.543 -1.360 -17.983 1.00 61.86 C
+ATOM 7025 C GLN D 59 3.388 -0.193 -18.485 1.00 60.83 C
+ATOM 7026 O GLN D 59 3.600 0.788 -17.764 1.00 60.01 O
+ATOM 7027 CB GLN D 59 1.079 -1.149 -18.382 1.00 63.54 C
+ATOM 7028 CG GLN D 59 0.174 -2.316 -18.025 1.00 67.62 C
+ATOM 7029 CD GLN D 59 -1.268 -2.119 -18.470 1.00 69.80 C
+ATOM 7030 OE1 GLN D 59 -2.119 -2.990 -18.253 1.00 69.88 O
+ATOM 7031 NE2 GLN D 59 -1.552 -0.976 -19.096 1.00 69.92 N
+ATOM 7032 N GLY D 60 3.875 -0.307 -19.716 1.00 57.92 N
+ATOM 7033 CA GLY D 60 4.690 0.746 -20.294 1.00 54.95 C
+ATOM 7034 C GLY D 60 6.139 0.703 -19.849 1.00 53.34 C
+ATOM 7035 O GLY D 60 6.618 -0.318 -19.352 1.00 52.67 O
+ATOM 7036 N LYS D 61 6.840 1.817 -20.030 1.00 51.27 N
+ATOM 7037 CA LYS D 61 8.241 1.914 -19.644 1.00 49.68 C
+ATOM 7038 C LYS D 61 8.681 3.367 -19.492 1.00 48.08 C
+ATOM 7039 O LYS D 61 8.097 4.278 -20.086 1.00 47.00 O
+ATOM 7040 CB LYS D 61 9.137 1.221 -20.676 1.00 50.70 C
+ATOM 7041 CG LYS D 61 9.105 1.855 -22.059 1.00 52.67 C
+ATOM 7042 CD LYS D 61 10.247 1.345 -22.932 1.00 54.98 C
+ATOM 7043 CE LYS D 61 10.312 2.119 -24.249 1.00 56.82 C
+ATOM 7044 NZ LYS D 61 11.486 1.726 -25.086 1.00 60.26 N
+ATOM 7045 N ILE D 62 9.727 3.566 -18.697 1.00 46.56 N
+ATOM 7046 CA ILE D 62 10.268 4.892 -18.438 1.00 44.50 C
+ATOM 7047 C ILE D 62 11.751 4.921 -18.765 1.00 42.89 C
+ATOM 7048 O ILE D 62 12.510 4.059 -18.333 1.00 42.09 O
+ATOM 7049 CB ILE D 62 10.087 5.293 -16.947 1.00 45.07 C
+ATOM 7050 CG1 ILE D 62 8.601 5.299 -16.584 1.00 44.19 C
+ATOM 7051 CG2 ILE D 62 10.700 6.670 -16.696 1.00 45.36 C
+ATOM 7052 CD1 ILE D 62 8.323 5.624 -15.131 0.00 44.54 C
+ATOM 7053 N GLU D 63 12.160 5.920 -19.532 1.00 42.54 N
+ATOM 7054 CA GLU D 63 13.555 6.064 -19.907 1.00 43.85 C
+ATOM 7055 C GLU D 63 14.089 7.408 -19.439 1.00 42.21 C
+ATOM 7056 O GLU D 63 13.502 8.453 -19.713 1.00 41.93 O
+ATOM 7057 CB GLU D 63 13.711 5.934 -21.426 1.00 48.30 C
+ATOM 7058 CG GLU D 63 13.817 4.496 -21.921 1.00 52.76 C
+ATOM 7059 CD GLU D 63 13.830 4.399 -23.438 1.00 55.00 C
+ATOM 7060 OE1 GLU D 63 14.560 5.177 -24.086 1.00 56.67 O
+ATOM 7061 OE2 GLU D 63 13.113 3.536 -23.985 1.00 58.00 O
+ATOM 7062 N VAL D 64 15.209 7.367 -18.728 1.00 41.11 N
+ATOM 7063 CA VAL D 64 15.844 8.565 -18.206 1.00 40.46 C
+ATOM 7064 C VAL D 64 17.205 8.727 -18.869 1.00 39.46 C
+ATOM 7065 O VAL D 64 18.045 7.832 -18.796 1.00 40.44 O
+ATOM 7066 CB VAL D 64 16.014 8.462 -16.678 1.00 40.43 C
+ATOM 7067 CG1 VAL D 64 16.613 9.751 -16.130 1.00 40.21 C
+ATOM 7068 CG2 VAL D 64 14.658 8.179 -16.031 1.00 39.72 C
+ATOM 7069 N TYR D 65 17.428 9.871 -19.505 1.00 37.35 N
+ATOM 7070 CA TYR D 65 18.684 10.102 -20.209 1.00 37.87 C
+ATOM 7071 C TYR D 65 19.656 11.041 -19.515 1.00 38.33 C
+ATOM 7072 O TYR D 65 20.595 11.528 -20.133 1.00 37.54 O
+ATOM 7073 CB TYR D 65 18.392 10.620 -21.613 1.00 36.41 C
+ATOM 7074 CG TYR D 65 17.298 9.851 -22.317 1.00 35.22 C
+ATOM 7075 CD1 TYR D 65 16.106 10.480 -22.685 1.00 35.21 C
+ATOM 7076 CD2 TYR D 65 17.454 8.496 -22.621 1.00 34.08 C
+ATOM 7077 CE1 TYR D 65 15.096 9.783 -23.342 1.00 36.86 C
+ATOM 7078 CE2 TYR D 65 16.444 7.782 -23.281 1.00 36.09 C
+ATOM 7079 CZ TYR D 65 15.272 8.434 -23.638 1.00 37.96 C
+ATOM 7080 OH TYR D 65 14.277 7.749 -24.300 1.00 40.03 O
+ATOM 7081 N GLN D 66 19.429 11.293 -18.231 1.00 39.15 N
+ATOM 7082 CA GLN D 66 20.306 12.160 -17.460 1.00 38.53 C
+ATOM 7083 C GLN D 66 20.388 11.687 -16.013 1.00 37.98 C
+ATOM 7084 O GLN D 66 19.493 10.999 -15.529 1.00 37.85 O
+ATOM 7085 CB GLN D 66 19.790 13.591 -17.484 1.00 41.73 C
+ATOM 7086 CG GLN D 66 19.778 14.242 -18.850 1.00 46.11 C
+ATOM 7087 CD GLN D 66 19.446 15.716 -18.759 1.00 47.71 C
+ATOM 7088 OE1 GLN D 66 18.369 16.091 -18.291 1.00 49.47 O
+ATOM 7089 NE2 GLN D 66 20.374 16.564 -19.193 1.00 48.75 N
+ATOM 7090 N SER D 67 21.468 12.048 -15.328 1.00 35.36 N
+ATOM 7091 CA SER D 67 21.627 11.678 -13.928 1.00 35.95 C
+ATOM 7092 C SER D 67 20.508 12.373 -13.149 1.00 34.11 C
+ATOM 7093 O SER D 67 20.232 13.554 -13.366 1.00 33.83 O
+ATOM 7094 CB SER D 67 23.002 12.120 -13.414 1.00 33.97 C
+ATOM 7095 OG SER D 67 23.213 13.502 -13.667 1.00 41.70 O
+ATOM 7096 N ILE D 68 19.859 11.628 -12.262 1.00 34.89 N
+ATOM 7097 CA ILE D 68 18.750 12.142 -11.477 1.00 35.12 C
+ATOM 7098 C ILE D 68 19.112 12.498 -10.041 1.00 33.70 C
+ATOM 7099 O ILE D 68 19.908 11.825 -9.395 1.00 33.33 O
+ATOM 7100 CB ILE D 68 17.575 11.128 -11.445 1.00 39.56 C
+ATOM 7101 CG1 ILE D 68 16.919 11.032 -12.824 1.00 41.54 C
+ATOM 7102 CG2 ILE D 68 16.517 11.577 -10.439 1.00 42.97 C
+ATOM 7103 CD1 ILE D 68 15.770 10.044 -12.891 0.00 40.74 C
+ATOM 7104 N GLY D 69 18.522 13.587 -9.568 1.00 33.25 N
+ATOM 7105 CA GLY D 69 18.725 14.052 -8.209 1.00 31.11 C
+ATOM 7106 C GLY D 69 17.321 14.165 -7.639 1.00 31.52 C
+ATOM 7107 O GLY D 69 16.378 14.472 -8.377 1.00 30.99 O
+ATOM 7108 N PHE D 70 17.151 13.911 -6.346 1.00 28.83 N
+ATOM 7109 CA PHE D 70 15.817 14.001 -5.773 1.00 26.03 C
+ATOM 7110 C PHE D 70 15.735 14.914 -4.561 1.00 24.61 C
+ATOM 7111 O PHE D 70 16.643 14.950 -3.725 1.00 22.80 O
+ATOM 7112 CB PHE D 70 15.302 12.598 -5.413 1.00 26.00 C
+ATOM 7113 CG PHE D 70 13.951 12.597 -4.729 1.00 28.31 C
+ATOM 7114 CD1 PHE D 70 13.847 12.352 -3.360 1.00 23.49 C
+ATOM 7115 CD2 PHE D 70 12.787 12.862 -5.451 1.00 26.44 C
+ATOM 7116 CE1 PHE D 70 12.604 12.373 -2.724 1.00 26.48 C
+ATOM 7117 CE2 PHE D 70 11.529 12.888 -4.817 1.00 24.48 C
+ATOM 7118 CZ PHE D 70 11.439 12.644 -3.456 1.00 22.82 C
+ATOM 7119 N VAL D 71 14.641 15.668 -4.482 1.00 23.54 N
+ATOM 7120 CA VAL D 71 14.414 16.557 -3.350 1.00 20.87 C
+ATOM 7121 C VAL D 71 13.083 16.234 -2.681 1.00 22.15 C
+ATOM 7122 O VAL D 71 12.026 16.513 -3.233 1.00 23.56 O
+ATOM 7123 CB VAL D 71 14.386 18.052 -3.769 1.00 21.16 C
+ATOM 7124 CG1 VAL D 71 14.395 18.939 -2.506 1.00 15.36 C
+ATOM 7125 CG2 VAL D 71 15.598 18.385 -4.658 1.00 16.07 C
+ATOM 7126 N PRO D 72 13.118 15.615 -1.491 1.00 23.14 N
+ATOM 7127 CA PRO D 72 11.885 15.270 -0.765 1.00 22.60 C
+ATOM 7128 C PRO D 72 11.273 16.537 -0.159 1.00 23.58 C
+ATOM 7129 O PRO D 72 11.944 17.559 -0.057 1.00 26.22 O
+ATOM 7130 CB PRO D 72 12.378 14.310 0.315 1.00 22.16 C
+ATOM 7131 CG PRO D 72 13.738 14.884 0.646 1.00 22.67 C
+ATOM 7132 CD PRO D 72 14.312 15.176 -0.741 1.00 22.05 C
+ATOM 7133 N GLN D 73 10.015 16.479 0.257 1.00 23.81 N
+ATOM 7134 CA GLN D 73 9.399 17.659 0.834 1.00 25.46 C
+ATOM 7135 C GLN D 73 10.014 18.000 2.184 1.00 26.94 C
+ATOM 7136 O GLN D 73 10.168 19.171 2.529 1.00 27.78 O
+ATOM 7137 CB GLN D 73 7.889 17.469 0.987 1.00 25.91 C
+ATOM 7138 CG GLN D 73 7.180 18.778 1.301 1.00 33.53 C
+ATOM 7139 CD GLN D 73 5.668 18.649 1.455 1.00 34.80 C
+ATOM 7140 OE1 GLN D 73 4.981 19.638 1.720 1.00 37.86 O
+ATOM 7141 NE2 GLN D 73 5.147 17.441 1.290 1.00 33.94 N
+ATOM 7142 N PHE D 74 10.380 16.970 2.938 1.00 27.63 N
+ATOM 7143 CA PHE D 74 10.962 17.152 4.258 1.00 29.08 C
+ATOM 7144 C PHE D 74 12.089 16.188 4.516 1.00 30.39 C
+ATOM 7145 O PHE D 74 12.224 15.171 3.839 1.00 31.08 O
+ATOM 7146 CB PHE D 74 9.917 16.898 5.354 1.00 27.11 C
+ATOM 7147 CG PHE D 74 8.701 17.751 5.241 1.00 29.19 C
+ATOM 7148 CD1 PHE D 74 8.789 19.135 5.392 1.00 28.46 C
+ATOM 7149 CD2 PHE D 74 7.461 17.175 4.967 1.00 27.29 C
+ATOM 7150 CE1 PHE D 74 7.654 19.937 5.269 1.00 30.21 C
+ATOM 7151 CE2 PHE D 74 6.321 17.965 4.843 1.00 28.90 C
+ATOM 7152 CZ PHE D 74 6.414 19.348 4.994 1.00 29.96 C
+ATOM 7153 N PHE D 75 12.881 16.527 5.523 1.00 31.17 N
+ATOM 7154 CA PHE D 75 13.965 15.686 5.987 1.00 35.16 C
+ATOM 7155 C PHE D 75 13.837 15.648 7.514 1.00 39.06 C
+ATOM 7156 O PHE D 75 14.089 16.656 8.192 1.00 41.83 O
+ATOM 7157 CB PHE D 75 15.334 16.254 5.644 1.00 32.29 C
+ATOM 7158 CG PHE D 75 16.444 15.516 6.318 1.00 30.93 C
+ATOM 7159 CD1 PHE D 75 16.909 14.312 5.799 1.00 35.87 C
+ATOM 7160 CD2 PHE D 75 16.952 15.960 7.530 1.00 30.68 C
+ATOM 7161 CE1 PHE D 75 17.871 13.551 6.487 1.00 35.64 C
+ATOM 7162 CE2 PHE D 75 17.911 15.214 8.230 1.00 29.82 C
+ATOM 7163 CZ PHE D 75 18.370 14.009 7.708 1.00 31.71 C
+ATOM 7164 N SER D 76 13.435 14.506 8.054 1.00 39.52 N
+ATOM 7165 CA SER D 76 13.292 14.367 9.504 1.00 43.49 C
+ATOM 7166 C SER D 76 14.311 13.408 10.091 1.00 43.11 C
+ATOM 7167 O SER D 76 14.464 12.279 9.627 1.00 44.61 O
+ATOM 7168 CB SER D 76 11.893 13.863 9.875 1.00 45.34 C
+ATOM 7169 OG SER D 76 10.898 14.817 9.553 1.00 53.56 O
+ATOM 7170 N SER D 77 15.007 13.866 11.119 1.00 43.48 N
+ATOM 7171 CA SER D 77 15.983 13.037 11.797 1.00 42.07 C
+ATOM 7172 C SER D 77 16.111 13.478 13.245 1.00 42.15 C
+ATOM 7173 O SER D 77 16.190 14.670 13.536 1.00 41.19 O
+ATOM 7174 CB SER D 77 17.346 13.144 11.123 1.00 43.34 C
+ATOM 7175 OG SER D 77 18.361 12.670 11.996 1.00 43.67 O
+ATOM 7176 N PRO D 78 16.097 12.520 14.179 1.00 42.04 N
+ATOM 7177 CA PRO D 78 16.232 12.902 15.587 1.00 41.45 C
+ATOM 7178 C PRO D 78 17.663 13.397 15.848 1.00 42.35 C
+ATOM 7179 O PRO D 78 17.956 13.981 16.902 1.00 40.18 O
+ATOM 7180 CB PRO D 78 15.907 11.605 16.328 1.00 41.96 C
+ATOM 7181 CG PRO D 78 16.278 10.524 15.320 1.00 41.59 C
+ATOM 7182 CD PRO D 78 15.742 11.096 14.044 1.00 40.01 C
+ATOM 7183 N PHE D 79 18.541 13.179 14.865 1.00 39.61 N
+ATOM 7184 CA PHE D 79 19.945 13.588 14.968 1.00 38.22 C
+ATOM 7185 C PHE D 79 20.175 14.998 14.440 1.00 35.61 C
+ATOM 7186 O PHE D 79 19.764 15.336 13.330 1.00 36.63 O
+ATOM 7187 CB PHE D 79 20.823 12.592 14.213 1.00 35.03 C
+ATOM 7188 CG PHE D 79 20.607 11.181 14.643 1.00 32.70 C
+ATOM 7189 CD1 PHE D 79 20.427 10.170 13.703 1.00 31.46 C
+ATOM 7190 CD2 PHE D 79 20.534 10.866 16.004 1.00 29.13 C
+ATOM 7191 CE1 PHE D 79 20.169 8.856 14.117 1.00 32.51 C
+ATOM 7192 CE2 PHE D 79 20.279 9.564 16.423 1.00 30.76 C
+ATOM 7193 CZ PHE D 79 20.094 8.558 15.482 1.00 32.69 C
+ATOM 7194 N ALA D 80 20.851 15.806 15.246 1.00 32.99 N
+ATOM 7195 CA ALA D 80 21.132 17.195 14.902 1.00 31.03 C
+ATOM 7196 C ALA D 80 22.253 17.379 13.878 1.00 27.68 C
+ATOM 7197 O ALA D 80 23.268 18.007 14.166 1.00 27.00 O
+ATOM 7198 CB ALA D 80 21.449 17.991 16.184 1.00 28.95 C
+ATOM 7199 N TYR D 81 22.070 16.828 12.685 1.00 26.35 N
+ATOM 7200 CA TYR D 81 23.059 16.981 11.634 1.00 26.59 C
+ATOM 7201 C TYR D 81 23.146 18.469 11.260 1.00 26.26 C
+ATOM 7202 O TYR D 81 22.158 19.210 11.346 1.00 25.80 O
+ATOM 7203 CB TYR D 81 22.651 16.195 10.379 1.00 28.99 C
+ATOM 7204 CG TYR D 81 22.753 14.687 10.469 1.00 29.57 C
+ATOM 7205 CD1 TYR D 81 21.615 13.881 10.358 1.00 31.60 C
+ATOM 7206 CD2 TYR D 81 23.990 14.058 10.627 1.00 29.89 C
+ATOM 7207 CE1 TYR D 81 21.710 12.482 10.400 1.00 29.32 C
+ATOM 7208 CE2 TYR D 81 24.093 12.658 10.672 1.00 31.18 C
+ATOM 7209 CZ TYR D 81 22.950 11.884 10.556 1.00 31.00 C
+ATOM 7210 OH TYR D 81 23.058 10.512 10.571 1.00 37.08 O
+ATOM 7211 N SER D 82 24.331 18.898 10.848 1.00 24.14 N
+ATOM 7212 CA SER D 82 24.546 20.280 10.411 1.00 23.41 C
+ATOM 7213 C SER D 82 24.145 20.406 8.934 1.00 22.34 C
+ATOM 7214 O SER D 82 23.986 19.402 8.220 1.00 21.73 O
+ATOM 7215 CB SER D 82 26.024 20.642 10.503 1.00 23.49 C
+ATOM 7216 OG SER D 82 26.732 19.970 9.462 1.00 25.93 O
+ATOM 7217 N VAL D 83 24.019 21.645 8.475 1.00 23.07 N
+ATOM 7218 CA VAL D 83 23.691 21.926 7.078 1.00 20.44 C
+ATOM 7219 C VAL D 83 24.708 21.232 6.170 1.00 20.89 C
+ATOM 7220 O VAL D 83 24.349 20.557 5.204 1.00 20.85 O
+ATOM 7221 CB VAL D 83 23.696 23.470 6.817 1.00 19.54 C
+ATOM 7222 CG1 VAL D 83 23.734 23.772 5.325 1.00 12.82 C
+ATOM 7223 CG2 VAL D 83 22.460 24.086 7.438 1.00 18.33 C
+ATOM 7224 N LEU D 84 25.988 21.389 6.484 1.00 24.20 N
+ATOM 7225 CA LEU D 84 27.025 20.755 5.683 1.00 24.95 C
+ATOM 7226 C LEU D 84 26.918 19.226 5.693 1.00 26.45 C
+ATOM 7227 O LEU D 84 27.131 18.598 4.660 1.00 28.17 O
+ATOM 7228 CB LEU D 84 28.404 21.179 6.178 1.00 28.24 C
+ATOM 7229 CG LEU D 84 29.538 20.637 5.308 1.00 32.79 C
+ATOM 7230 CD1 LEU D 84 29.388 21.149 3.872 1.00 31.81 C
+ATOM 7231 CD2 LEU D 84 30.870 21.069 5.900 1.00 34.64 C
+ATOM 7232 N ASP D 85 26.604 18.627 6.849 1.00 26.84 N
+ATOM 7233 CA ASP D 85 26.462 17.165 6.936 1.00 24.67 C
+ATOM 7234 C ASP D 85 25.404 16.721 5.927 1.00 24.35 C
+ATOM 7235 O ASP D 85 25.595 15.742 5.196 1.00 24.52 O
+ATOM 7236 CB ASP D 85 25.971 16.709 8.322 1.00 26.89 C
+ATOM 7237 CG ASP D 85 27.012 16.846 9.420 1.00 31.00 C
+ATOM 7238 OD1 ASP D 85 26.593 17.045 10.593 1.00 31.29 O
+ATOM 7239 OD2 ASP D 85 28.225 16.739 9.135 1.00 31.87 O
+ATOM 7240 N ILE D 86 24.272 17.428 5.918 1.00 20.80 N
+ATOM 7241 CA ILE D 86 23.171 17.107 5.015 1.00 21.96 C
+ATOM 7242 C ILE D 86 23.520 17.272 3.530 1.00 22.56 C
+ATOM 7243 O ILE D 86 23.240 16.385 2.723 1.00 20.36 O
+ATOM 7244 CB ILE D 86 21.909 17.954 5.353 1.00 25.24 C
+ATOM 7245 CG1 ILE D 86 21.374 17.574 6.748 1.00 23.45 C
+ATOM 7246 CG2 ILE D 86 20.829 17.729 4.297 1.00 21.36 C
+ATOM 7247 CD1 ILE D 86 20.997 16.113 6.890 0.00 24.20 C
+ATOM 7248 N VAL D 87 24.136 18.397 3.169 1.00 23.36 N
+ATOM 7249 CA VAL D 87 24.515 18.637 1.771 1.00 23.75 C
+ATOM 7250 C VAL D 87 25.558 17.626 1.310 1.00 23.65 C
+ATOM 7251 O VAL D 87 25.515 17.146 0.167 1.00 23.29 O
+ATOM 7252 CB VAL D 87 25.101 20.063 1.568 1.00 25.23 C
+ATOM 7253 CG1 VAL D 87 25.563 20.240 0.126 1.00 19.57 C
+ATOM 7254 CG2 VAL D 87 24.054 21.108 1.927 1.00 23.46 C
+ATOM 7255 N LEU D 88 26.492 17.297 2.198 1.00 23.01 N
+ATOM 7256 CA LEU D 88 27.561 16.342 1.861 1.00 25.39 C
+ATOM 7257 C LEU D 88 27.043 14.938 1.516 1.00 26.12 C
+ATOM 7258 O LEU D 88 27.701 14.181 0.793 1.00 26.43 O
+ATOM 7259 CB LEU D 88 28.563 16.253 3.017 1.00 25.58 C
+ATOM 7260 CG LEU D 88 29.949 15.651 2.757 1.00 30.54 C
+ATOM 7261 CD1 LEU D 88 30.730 16.489 1.723 1.00 24.91 C
+ATOM 7262 CD2 LEU D 88 30.709 15.584 4.090 1.00 28.25 C
+ATOM 7263 N MET D 89 25.870 14.583 2.026 1.00 27.00 N
+ATOM 7264 CA MET D 89 25.315 13.265 1.734 1.00 28.75 C
+ATOM 7265 C MET D 89 25.075 13.152 0.241 1.00 27.44 C
+ATOM 7266 O MET D 89 25.021 12.047 -0.308 1.00 26.46 O
+ATOM 7267 CB MET D 89 24.008 13.033 2.510 1.00 30.46 C
+ATOM 7268 CG MET D 89 24.224 12.842 4.010 1.00 35.56 C
+ATOM 7269 SD MET D 89 22.711 12.557 4.969 1.00 43.77 S
+ATOM 7270 CE MET D 89 23.271 13.074 6.634 1.00 40.45 C
+ATOM 7271 N GLY D 90 24.940 14.301 -0.419 1.00 27.19 N
+ATOM 7272 CA GLY D 90 24.730 14.294 -1.859 1.00 26.56 C
+ATOM 7273 C GLY D 90 25.938 13.771 -2.628 1.00 27.70 C
+ATOM 7274 O GLY D 90 25.826 13.464 -3.815 1.00 29.22 O
+ATOM 7275 N ARG D 91 27.088 13.668 -1.954 1.00 27.61 N
+ATOM 7276 CA ARG D 91 28.332 13.176 -2.565 1.00 29.68 C
+ATOM 7277 C ARG D 91 28.390 11.660 -2.494 1.00 31.80 C
+ATOM 7278 O ARG D 91 29.384 11.045 -2.880 1.00 32.32 O
+ATOM 7279 CB ARG D 91 29.568 13.759 -1.851 1.00 25.65 C
+ATOM 7280 CG ARG D 91 29.689 15.276 -1.968 1.00 26.40 C
+ATOM 7281 CD ARG D 91 29.651 15.691 -3.440 1.00 28.51 C
+ATOM 7282 NE ARG D 91 30.853 15.278 -4.168 1.00 28.87 N
+ATOM 7283 CZ ARG D 91 30.993 15.348 -5.492 1.00 30.35 C
+ATOM 7284 NH1 ARG D 91 32.127 14.962 -6.061 1.00 23.75 N
+ATOM 7285 NH2 ARG D 91 29.996 15.787 -6.252 1.00 29.82 N
+ATOM 7286 N SER D 92 27.310 11.072 -1.999 1.00 31.61 N
+ATOM 7287 CA SER D 92 27.201 9.631 -1.846 1.00 34.02 C
+ATOM 7288 C SER D 92 27.770 8.768 -2.984 1.00 34.17 C
+ATOM 7289 O SER D 92 28.578 7.877 -2.736 1.00 33.73 O
+ATOM 7290 CB SER D 92 25.734 9.263 -1.611 1.00 34.54 C
+ATOM 7291 OG SER D 92 25.616 7.888 -1.312 1.00 40.60 O
+ATOM 7292 N THR D 93 27.348 9.015 -4.222 1.00 35.51 N
+ATOM 7293 CA THR D 93 27.823 8.214 -5.354 1.00 38.43 C
+ATOM 7294 C THR D 93 29.247 8.539 -5.812 1.00 38.06 C
+ATOM 7295 O THR D 93 29.763 7.901 -6.722 1.00 39.62 O
+ATOM 7296 CB THR D 93 26.899 8.358 -6.590 1.00 39.73 C
+ATOM 7297 OG1 THR D 93 27.018 9.681 -7.119 1.00 42.24 O
+ATOM 7298 CG2 THR D 93 25.442 8.110 -6.210 1.00 40.84 C
+ATOM 7299 N HIS D 94 29.881 9.525 -5.190 1.00 36.86 N
+ATOM 7300 CA HIS D 94 31.244 9.903 -5.560 1.00 35.84 C
+ATOM 7301 C HIS D 94 32.221 9.434 -4.498 1.00 35.16 C
+ATOM 7302 O HIS D 94 33.421 9.683 -4.587 1.00 35.12 O
+ATOM 7303 CB HIS D 94 31.342 11.423 -5.718 1.00 35.46 C
+ATOM 7304 CG HIS D 94 30.446 11.973 -6.784 1.00 38.82 C
+ATOM 7305 ND1 HIS D 94 30.768 11.926 -8.124 1.00 41.18 N
+ATOM 7306 CD2 HIS D 94 29.218 12.540 -6.712 1.00 38.71 C
+ATOM 7307 CE1 HIS D 94 29.776 12.439 -8.831 1.00 41.59 C
+ATOM 7308 NE2 HIS D 94 28.822 12.819 -7.999 1.00 41.31 N
+ATOM 7309 N ILE D 95 31.690 8.769 -3.479 1.00 35.25 N
+ATOM 7310 CA ILE D 95 32.498 8.261 -2.381 1.00 34.20 C
+ATOM 7311 C ILE D 95 32.258 6.758 -2.284 1.00 35.03 C
+ATOM 7312 O ILE D 95 31.121 6.315 -2.162 1.00 36.83 O
+ATOM 7313 CB ILE D 95 32.095 8.912 -1.034 1.00 33.45 C
+ATOM 7314 CG1 ILE D 95 32.268 10.439 -1.095 1.00 33.13 C
+ATOM 7315 CG2 ILE D 95 32.922 8.314 0.089 1.00 29.43 C
+ATOM 7316 CD1 ILE D 95 31.792 11.160 0.148 0.00 33.22 C
+ATOM 7317 N ASN D 96 33.326 5.976 -2.342 1.00 35.19 N
+ATOM 7318 CA ASN D 96 33.206 4.527 -2.256 1.00 36.84 C
+ATOM 7319 C ASN D 96 32.627 4.076 -0.911 1.00 36.87 C
+ATOM 7320 O ASN D 96 32.828 4.725 0.114 1.00 35.79 O
+ATOM 7321 CB ASN D 96 34.580 3.895 -2.487 1.00 36.85 C
+ATOM 7322 CG ASN D 96 35.059 4.056 -3.932 1.00 43.28 C
+ATOM 7323 OD1 ASN D 96 36.263 4.061 -4.204 1.00 42.79 O
+ATOM 7324 ND2 ASN D 96 34.112 4.178 -4.864 1.00 40.46 N
+ATOM 7325 N THR D 97 31.917 2.954 -0.934 1.00 36.83 N
+ATOM 7326 CA THR D 97 31.291 2.384 0.248 1.00 38.36 C
+ATOM 7327 C THR D 97 32.097 2.475 1.542 1.00 39.27 C
+ATOM 7328 O THR D 97 31.568 2.895 2.570 1.00 40.33 O
+ATOM 7329 CB THR D 97 30.954 0.904 0.030 1.00 40.51 C
+ATOM 7330 OG1 THR D 97 30.151 0.762 -1.146 1.00 43.72 O
+ATOM 7331 CG2 THR D 97 30.180 0.359 1.226 1.00 40.40 C
+ATOM 7332 N PHE D 98 33.365 2.079 1.510 1.00 39.92 N
+ATOM 7333 CA PHE D 98 34.172 2.122 2.726 1.00 39.58 C
+ATOM 7334 C PHE D 98 35.140 3.281 2.802 1.00 39.15 C
+ATOM 7335 O PHE D 98 36.018 3.308 3.664 1.00 40.92 O
+ATOM 7336 CB PHE D 98 34.925 0.798 2.909 1.00 41.14 C
+ATOM 7337 CG PHE D 98 34.020 -0.399 2.942 1.00 42.05 C
+ATOM 7338 CD1 PHE D 98 33.591 -0.993 1.758 1.00 42.25 C
+ATOM 7339 CD2 PHE D 98 33.537 -0.887 4.154 1.00 42.30 C
+ATOM 7340 CE1 PHE D 98 32.687 -2.058 1.777 1.00 44.51 C
+ATOM 7341 CE2 PHE D 98 32.631 -1.950 4.188 1.00 43.60 C
+ATOM 7342 CZ PHE D 98 32.203 -2.537 2.998 1.00 43.88 C
+ATOM 7343 N ALA D 99 34.972 4.253 1.916 1.00 38.76 N
+ATOM 7344 CA ALA D 99 35.851 5.415 1.918 1.00 37.86 C
+ATOM 7345 C ALA D 99 35.196 6.605 2.610 1.00 36.60 C
+ATOM 7346 O ALA D 99 33.993 6.614 2.866 1.00 36.10 O
+ATOM 7347 CB ALA D 99 36.230 5.785 0.492 1.00 36.44 C
+ATOM 7348 N LYS D 100 36.003 7.613 2.897 1.00 35.73 N
+ATOM 7349 CA LYS D 100 35.542 8.830 3.548 1.00 36.07 C
+ATOM 7350 C LYS D 100 35.517 9.975 2.532 1.00 34.86 C
+ATOM 7351 O LYS D 100 36.189 9.913 1.507 1.00 33.51 O
+ATOM 7352 CB LYS D 100 36.499 9.195 4.678 1.00 35.98 C
+ATOM 7353 CG LYS D 100 36.584 8.166 5.780 1.00 39.36 C
+ATOM 7354 CD LYS D 100 35.256 8.025 6.509 1.00 40.91 C
+ATOM 7355 CE LYS D 100 35.452 7.478 7.924 1.00 43.63 C
+ATOM 7356 NZ LYS D 100 36.102 6.147 7.936 1.00 42.43 N
+ATOM 7357 N PRO D 101 34.723 11.025 2.788 1.00 34.03 N
+ATOM 7358 CA PRO D 101 34.727 12.116 1.804 1.00 34.38 C
+ATOM 7359 C PRO D 101 36.091 12.800 1.742 1.00 34.31 C
+ATOM 7360 O PRO D 101 36.760 12.956 2.766 1.00 34.83 O
+ATOM 7361 CB PRO D 101 33.622 13.056 2.305 1.00 32.69 C
+ATOM 7362 CG PRO D 101 33.464 12.702 3.759 1.00 36.50 C
+ATOM 7363 CD PRO D 101 33.650 11.207 3.780 1.00 32.65 C
+ATOM 7364 N LYS D 102 36.499 13.205 0.542 1.00 34.20 N
+ATOM 7365 CA LYS D 102 37.787 13.879 0.350 1.00 33.72 C
+ATOM 7366 C LYS D 102 37.577 15.381 0.188 1.00 33.78 C
+ATOM 7367 O LYS D 102 36.442 15.854 0.188 1.00 35.33 O
+ATOM 7368 CB LYS D 102 38.501 13.314 -0.885 1.00 36.30 C
+ATOM 7369 CG LYS D 102 38.709 11.799 -0.842 1.00 38.31 C
+ATOM 7370 CD LYS D 102 39.553 11.310 -2.019 1.00 45.44 C
+ATOM 7371 CE LYS D 102 39.553 9.778 -2.134 1.00 46.82 C
+ATOM 7372 NZ LYS D 102 40.016 9.100 -0.885 1.00 48.79 N
+ATOM 7373 N SER D 103 38.668 16.128 0.047 1.00 33.35 N
+ATOM 7374 CA SER D 103 38.598 17.586 -0.099 1.00 34.57 C
+ATOM 7375 C SER D 103 37.638 18.035 -1.188 1.00 32.57 C
+ATOM 7376 O SER D 103 36.839 18.954 -0.993 1.00 29.64 O
+ATOM 7377 CB SER D 103 39.985 18.167 -0.401 1.00 34.16 C
+ATOM 7378 OG SER D 103 40.786 18.131 0.764 1.00 42.32 O
+ATOM 7379 N HIS D 104 37.735 17.388 -2.340 1.00 29.97 N
+ATOM 7380 CA HIS D 104 36.874 17.734 -3.445 1.00 31.23 C
+ATOM 7381 C HIS D 104 35.399 17.663 -3.050 1.00 30.69 C
+ATOM 7382 O HIS D 104 34.615 18.516 -3.450 1.00 32.12 O
+ATOM 7383 CB HIS D 104 37.131 16.814 -4.637 1.00 29.88 C
+ATOM 7384 CG HIS D 104 36.455 17.277 -5.886 1.00 31.65 C
+ATOM 7385 ND1 HIS D 104 35.635 16.463 -6.638 1.00 30.54 N
+ATOM 7386 CD2 HIS D 104 36.434 18.491 -6.483 1.00 28.91 C
+ATOM 7387 CE1 HIS D 104 35.135 17.158 -7.644 1.00 29.12 C
+ATOM 7388 NE2 HIS D 104 35.603 18.390 -7.573 1.00 31.24 N
+ATOM 7389 N ASP D 105 35.027 16.653 -2.265 1.00 30.73 N
+ATOM 7390 CA ASP D 105 33.634 16.491 -1.835 1.00 29.12 C
+ATOM 7391 C ASP D 105 33.166 17.679 -1.002 1.00 28.24 C
+ATOM 7392 O ASP D 105 32.035 18.138 -1.155 1.00 28.77 O
+ATOM 7393 CB ASP D 105 33.463 15.187 -1.043 1.00 26.82 C
+ATOM 7394 CG ASP D 105 33.765 13.970 -1.874 1.00 26.65 C
+ATOM 7395 OD1 ASP D 105 34.706 13.227 -1.528 1.00 30.46 O
+ATOM 7396 OD2 ASP D 105 33.067 13.758 -2.883 1.00 26.24 O
+ATOM 7397 N TYR D 106 34.023 18.179 -0.119 1.00 26.64 N
+ATOM 7398 CA TYR D 106 33.644 19.334 0.684 1.00 28.03 C
+ATOM 7399 C TYR D 106 33.556 20.592 -0.190 1.00 29.58 C
+ATOM 7400 O TYR D 106 32.720 21.471 0.050 1.00 28.58 O
+ATOM 7401 CB TYR D 106 34.650 19.567 1.819 1.00 30.52 C
+ATOM 7402 CG TYR D 106 34.620 18.496 2.880 1.00 35.38 C
+ATOM 7403 CD1 TYR D 106 35.379 17.335 2.741 1.00 37.60 C
+ATOM 7404 CD2 TYR D 106 33.789 18.613 4.001 1.00 35.86 C
+ATOM 7405 CE1 TYR D 106 35.318 16.318 3.684 1.00 39.03 C
+ATOM 7406 CE2 TYR D 106 33.718 17.592 4.955 1.00 37.46 C
+ATOM 7407 CZ TYR D 106 34.490 16.451 4.786 1.00 39.75 C
+ATOM 7408 OH TYR D 106 34.468 15.441 5.725 1.00 44.22 O
+ATOM 7409 N GLN D 107 34.411 20.661 -1.211 1.00 27.94 N
+ATOM 7410 CA GLN D 107 34.447 21.804 -2.121 1.00 27.76 C
+ATOM 7411 C GLN D 107 33.173 21.915 -2.933 1.00 26.69 C
+ATOM 7412 O GLN D 107 32.626 23.007 -3.109 1.00 24.83 O
+ATOM 7413 CB GLN D 107 35.648 21.689 -3.069 1.00 27.64 C
+ATOM 7414 CG GLN D 107 36.993 21.798 -2.355 1.00 30.82 C
+ATOM 7415 CD GLN D 107 38.161 21.324 -3.206 1.00 31.49 C
+ATOM 7416 OE1 GLN D 107 39.294 21.302 -2.747 1.00 35.90 O
+ATOM 7417 NE2 GLN D 107 37.886 20.944 -4.446 1.00 31.10 N
+ATOM 7418 N VAL D 108 32.706 20.780 -3.439 1.00 25.59 N
+ATOM 7419 CA VAL D 108 31.492 20.777 -4.224 1.00 25.00 C
+ATOM 7420 C VAL D 108 30.284 21.104 -3.349 1.00 24.94 C
+ATOM 7421 O VAL D 108 29.422 21.878 -3.760 1.00 23.89 O
+ATOM 7422 CB VAL D 108 31.294 19.428 -4.921 1.00 26.22 C
+ATOM 7423 CG1 VAL D 108 29.942 19.409 -5.648 1.00 24.81 C
+ATOM 7424 CG2 VAL D 108 32.439 19.204 -5.918 1.00 26.07 C
+ATOM 7425 N ALA D 109 30.225 20.522 -2.150 1.00 22.76 N
+ATOM 7426 CA ALA D 109 29.118 20.792 -1.240 1.00 23.16 C
+ATOM 7427 C ALA D 109 29.121 22.288 -0.941 1.00 24.46 C
+ATOM 7428 O ALA D 109 28.076 22.936 -0.982 1.00 25.38 O
+ATOM 7429 CB ALA D 109 29.267 19.976 0.056 1.00 19.44 C
+ATOM 7430 N MET D 110 30.302 22.837 -0.657 1.00 25.63 N
+ATOM 7431 CA MET D 110 30.429 24.271 -0.381 1.00 26.52 C
+ATOM 7432 C MET D 110 30.020 25.085 -1.606 1.00 26.98 C
+ATOM 7433 O MET D 110 29.422 26.158 -1.480 1.00 26.01 O
+ATOM 7434 CB MET D 110 31.874 24.623 -0.006 1.00 30.06 C
+ATOM 7435 CG MET D 110 32.285 24.232 1.411 1.00 34.70 C
+ATOM 7436 SD MET D 110 31.506 25.269 2.665 1.00 44.37 S
+ATOM 7437 CE MET D 110 30.226 24.221 3.200 1.00 42.45 C
+ATOM 7438 N GLN D 111 30.339 24.569 -2.791 1.00 25.95 N
+ATOM 7439 CA GLN D 111 30.013 25.250 -4.040 1.00 28.39 C
+ATOM 7440 C GLN D 111 28.494 25.341 -4.214 1.00 27.32 C
+ATOM 7441 O GLN D 111 27.970 26.332 -4.724 1.00 28.59 O
+ATOM 7442 CB GLN D 111 30.631 24.495 -5.224 1.00 31.32 C
+ATOM 7443 CG GLN D 111 30.593 25.232 -6.556 1.00 40.94 C
+ATOM 7444 CD GLN D 111 31.059 24.356 -7.721 1.00 49.50 C
+ATOM 7445 OE1 GLN D 111 31.912 23.476 -7.548 1.00 53.22 O
+ATOM 7446 NE2 GLN D 111 30.510 24.603 -8.914 1.00 50.10 N
+ATOM 7447 N ALA D 112 27.790 24.297 -3.794 1.00 26.10 N
+ATOM 7448 CA ALA D 112 26.339 24.277 -3.891 1.00 25.14 C
+ATOM 7449 C ALA D 112 25.740 25.298 -2.907 1.00 26.25 C
+ATOM 7450 O ALA D 112 24.779 25.991 -3.236 1.00 27.94 O
+ATOM 7451 CB ALA D 112 25.811 22.867 -3.602 1.00 22.40 C
+ATOM 7452 N LEU D 113 26.307 25.397 -1.704 1.00 25.40 N
+ATOM 7453 CA LEU D 113 25.815 26.370 -0.729 1.00 25.67 C
+ATOM 7454 C LEU D 113 26.101 27.791 -1.235 1.00 27.08 C
+ATOM 7455 O LEU D 113 25.274 28.687 -1.067 1.00 25.05 O
+ATOM 7456 CB LEU D 113 26.476 26.160 0.641 1.00 21.80 C
+ATOM 7457 CG LEU D 113 26.090 24.867 1.383 1.00 25.31 C
+ATOM 7458 CD1 LEU D 113 26.911 24.731 2.648 1.00 22.31 C
+ATOM 7459 CD2 LEU D 113 24.605 24.877 1.712 1.00 21.47 C
+ATOM 7460 N ASP D 114 27.270 27.983 -1.855 1.00 27.82 N
+ATOM 7461 CA ASP D 114 27.663 29.287 -2.401 1.00 27.50 C
+ATOM 7462 C ASP D 114 26.637 29.735 -3.435 1.00 28.06 C
+ATOM 7463 O ASP D 114 26.172 30.871 -3.419 1.00 30.96 O
+ATOM 7464 CB ASP D 114 29.021 29.210 -3.105 1.00 26.88 C
+ATOM 7465 CG ASP D 114 30.190 29.043 -2.149 1.00 31.66 C
+ATOM 7466 OD1 ASP D 114 31.240 28.540 -2.605 1.00 33.22 O
+ATOM 7467 OD2 ASP D 114 30.084 29.419 -0.958 1.00 34.15 O
+ATOM 7468 N TYR D 115 26.293 28.826 -4.336 1.00 27.02 N
+ATOM 7469 CA TYR D 115 25.340 29.122 -5.393 1.00 28.54 C
+ATOM 7470 C TYR D 115 23.984 29.592 -4.862 1.00 27.64 C
+ATOM 7471 O TYR D 115 23.352 30.456 -5.463 1.00 28.15 O
+ATOM 7472 CB TYR D 115 25.181 27.895 -6.291 1.00 29.11 C
+ATOM 7473 CG TYR D 115 24.077 28.011 -7.294 1.00 31.86 C
+ATOM 7474 CD1 TYR D 115 24.154 28.907 -8.359 1.00 34.64 C
+ATOM 7475 CD2 TYR D 115 22.923 27.244 -7.157 1.00 33.89 C
+ATOM 7476 CE1 TYR D 115 23.092 29.033 -9.265 1.00 33.92 C
+ATOM 7477 CE2 TYR D 115 21.873 27.358 -8.038 1.00 32.06 C
+ATOM 7478 CZ TYR D 115 21.954 28.250 -9.086 1.00 33.54 C
+ATOM 7479 OH TYR D 115 20.874 28.354 -9.927 1.00 37.01 O
+ATOM 7480 N LEU D 116 23.539 29.030 -3.740 1.00 27.42 N
+ATOM 7481 CA LEU D 116 22.271 29.441 -3.147 1.00 26.04 C
+ATOM 7482 C LEU D 116 22.494 30.585 -2.152 1.00 27.48 C
+ATOM 7483 O LEU D 116 21.546 31.098 -1.570 1.00 24.65 O
+ATOM 7484 CB LEU D 116 21.618 28.264 -2.427 1.00 28.15 C
+ATOM 7485 CG LEU D 116 21.334 27.016 -3.267 1.00 30.49 C
+ATOM 7486 CD1 LEU D 116 20.642 25.974 -2.411 1.00 30.77 C
+ATOM 7487 CD2 LEU D 116 20.452 27.382 -4.456 1.00 29.16 C
+ATOM 7488 N ASN D 117 23.749 30.991 -1.969 1.00 27.29 N
+ATOM 7489 CA ASN D 117 24.080 32.060 -1.020 1.00 31.33 C
+ATOM 7490 C ASN D 117 23.685 31.649 0.406 1.00 29.16 C
+ATOM 7491 O ASN D 117 23.242 32.481 1.194 1.00 31.59 O
+ATOM 7492 CB ASN D 117 23.356 33.378 -1.389 1.00 32.94 C
+ATOM 7493 CG ASN D 117 23.612 33.820 -2.839 1.00 37.70 C
+ATOM 7494 OD1 ASN D 117 22.692 34.254 -3.539 1.00 38.90 O
+ATOM 7495 ND2 ASN D 117 24.860 33.724 -3.283 1.00 37.44 N
+ATOM 7496 N LEU D 118 23.850 30.369 0.739 1.00 29.76 N
+ATOM 7497 CA LEU D 118 23.501 29.868 2.072 1.00 29.93 C
+ATOM 7498 C LEU D 118 24.712 29.333 2.838 1.00 29.49 C
+ATOM 7499 O LEU D 118 24.575 28.695 3.887 1.00 29.37 O
+ATOM 7500 CB LEU D 118 22.427 28.775 1.959 1.00 30.78 C
+ATOM 7501 CG LEU D 118 21.096 29.204 1.313 1.00 30.96 C
+ATOM 7502 CD1 LEU D 118 20.117 28.039 1.315 1.00 31.87 C
+ATOM 7503 CD2 LEU D 118 20.508 30.368 2.075 1.00 29.35 C
+ATOM 7504 N THR D 119 25.898 29.596 2.301 1.00 28.67 N
+ATOM 7505 CA THR D 119 27.148 29.167 2.912 1.00 28.31 C
+ATOM 7506 C THR D 119 27.313 29.557 4.394 1.00 27.15 C
+ATOM 7507 O THR D 119 27.948 28.833 5.159 1.00 24.41 O
+ATOM 7508 CB THR D 119 28.336 29.726 2.114 1.00 30.88 C
+ATOM 7509 OG1 THR D 119 28.211 29.325 0.742 1.00 35.50 O
+ATOM 7510 CG2 THR D 119 29.653 29.204 2.668 1.00 31.37 C
+ATOM 7511 N HIS D 120 26.749 30.691 4.802 1.00 25.22 N
+ATOM 7512 CA HIS D 120 26.876 31.126 6.191 1.00 26.00 C
+ATOM 7513 C HIS D 120 26.150 30.202 7.179 1.00 25.82 C
+ATOM 7514 O HIS D 120 26.355 30.282 8.393 1.00 25.66 O
+ATOM 7515 CB HIS D 120 26.364 32.562 6.357 1.00 23.74 C
+ATOM 7516 CG HIS D 120 24.896 32.721 6.106 1.00 26.19 C
+ATOM 7517 ND1 HIS D 120 24.352 32.751 4.839 1.00 29.05 N
+ATOM 7518 CD2 HIS D 120 23.857 32.868 6.963 1.00 27.68 C
+ATOM 7519 CE1 HIS D 120 23.042 32.914 4.925 1.00 26.56 C
+ATOM 7520 NE2 HIS D 120 22.717 32.986 6.203 1.00 29.65 N
+ATOM 7521 N LEU D 121 25.311 29.325 6.645 1.00 25.44 N
+ATOM 7522 CA LEU D 121 24.541 28.379 7.445 1.00 27.13 C
+ATOM 7523 C LEU D 121 25.239 27.023 7.573 1.00 26.95 C
+ATOM 7524 O LEU D 121 24.737 26.132 8.267 1.00 30.09 O
+ATOM 7525 CB LEU D 121 23.177 28.146 6.785 1.00 25.88 C
+ATOM 7526 CG LEU D 121 21.900 28.962 7.046 1.00 30.51 C
+ATOM 7527 CD1 LEU D 121 22.160 30.269 7.776 1.00 28.36 C
+ATOM 7528 CD2 LEU D 121 21.223 29.189 5.709 1.00 26.46 C
+ATOM 7529 N ALA D 122 26.387 26.869 6.918 1.00 24.38 N
+ATOM 7530 CA ALA D 122 27.108 25.593 6.894 1.00 26.88 C
+ATOM 7531 C ALA D 122 27.270 24.830 8.213 1.00 28.52 C
+ATOM 7532 O ALA D 122 27.127 23.604 8.244 1.00 29.13 O
+ATOM 7533 CB ALA D 122 28.481 25.780 6.231 1.00 25.32 C
+ATOM 7534 N LYS D 123 27.566 25.537 9.297 1.00 30.00 N
+ATOM 7535 CA LYS D 123 27.751 24.869 10.578 1.00 32.59 C
+ATOM 7536 C LYS D 123 26.498 24.843 11.443 1.00 32.34 C
+ATOM 7537 O LYS D 123 26.524 24.330 12.558 1.00 33.11 O
+ATOM 7538 CB LYS D 123 28.910 25.520 11.347 1.00 34.79 C
+ATOM 7539 CG LYS D 123 30.284 25.290 10.719 1.00 37.47 C
+ATOM 7540 CD LYS D 123 30.664 23.820 10.770 1.00 43.83 C
+ATOM 7541 CE LYS D 123 32.078 23.552 10.235 1.00 47.27 C
+ATOM 7542 NZ LYS D 123 32.147 23.544 8.746 1.00 47.74 N
+ATOM 7543 N ARG D 124 25.402 25.388 10.932 1.00 30.93 N
+ATOM 7544 CA ARG D 124 24.150 25.401 11.686 1.00 31.04 C
+ATOM 7545 C ARG D 124 23.477 24.032 11.728 1.00 31.14 C
+ATOM 7546 O ARG D 124 23.669 23.190 10.842 1.00 28.61 O
+ATOM 7547 CB ARG D 124 23.171 26.401 11.067 1.00 32.30 C
+ATOM 7548 CG ARG D 124 23.574 27.848 11.247 1.00 38.33 C
+ATOM 7549 CD ARG D 124 22.769 28.491 12.343 1.00 42.89 C
+ATOM 7550 NE ARG D 124 21.938 29.553 11.783 1.00 51.59 N
+ATOM 7551 CZ ARG D 124 20.619 29.632 11.913 1.00 51.21 C
+ATOM 7552 NH1 ARG D 124 19.972 30.643 11.352 1.00 56.27 N
+ATOM 7553 NH2 ARG D 124 19.948 28.713 12.600 1.00 50.06 N
+ATOM 7554 N GLU D 125 22.689 23.809 12.771 1.00 31.13 N
+ATOM 7555 CA GLU D 125 21.948 22.564 12.880 1.00 31.90 C
+ATOM 7556 C GLU D 125 20.759 22.723 11.942 1.00 28.06 C
+ATOM 7557 O GLU D 125 20.000 23.681 12.038 1.00 25.48 O
+ATOM 7558 CB GLU D 125 21.470 22.329 14.320 1.00 34.23 C
+ATOM 7559 CG GLU D 125 22.368 21.387 15.116 1.00 45.01 C
+ATOM 7560 CD GLU D 125 22.171 21.508 16.625 1.00 49.09 C
+ATOM 7561 OE1 GLU D 125 21.003 21.559 17.075 1.00 52.87 O
+ATOM 7562 OE2 GLU D 125 23.186 21.541 17.356 1.00 48.89 O
+ATOM 7563 N PHE D 126 20.625 21.780 11.025 1.00 25.70 N
+ATOM 7564 CA PHE D 126 19.551 21.792 10.059 1.00 25.84 C
+ATOM 7565 C PHE D 126 18.167 22.058 10.670 1.00 28.04 C
+ATOM 7566 O PHE D 126 17.390 22.843 10.115 1.00 25.97 O
+ATOM 7567 CB PHE D 126 19.544 20.465 9.319 1.00 23.27 C
+ATOM 7568 CG PHE D 126 18.474 20.354 8.283 1.00 26.88 C
+ATOM 7569 CD1 PHE D 126 18.656 20.904 7.012 1.00 21.91 C
+ATOM 7570 CD2 PHE D 126 17.300 19.652 8.554 1.00 24.77 C
+ATOM 7571 CE1 PHE D 126 17.695 20.746 6.022 1.00 23.83 C
+ATOM 7572 CE2 PHE D 126 16.321 19.490 7.562 1.00 27.00 C
+ATOM 7573 CZ PHE D 126 16.521 20.034 6.294 1.00 25.17 C
+ATOM 7574 N THR D 127 17.853 21.419 11.798 1.00 28.64 N
+ATOM 7575 CA THR D 127 16.542 21.617 12.424 1.00 33.88 C
+ATOM 7576 C THR D 127 16.300 23.020 12.998 1.00 35.35 C
+ATOM 7577 O THR D 127 15.166 23.374 13.310 1.00 37.28 O
+ATOM 7578 CB THR D 127 16.254 20.556 13.541 1.00 34.76 C
+ATOM 7579 OG1 THR D 127 17.361 20.478 14.447 1.00 38.33 O
+ATOM 7580 CG2 THR D 127 16.025 19.190 12.923 1.00 33.46 C
+ATOM 7581 N SER D 128 17.347 23.829 13.125 1.00 34.59 N
+ATOM 7582 CA SER D 128 17.171 25.182 13.652 1.00 34.62 C
+ATOM 7583 C SER D 128 16.820 26.169 12.536 1.00 35.06 C
+ATOM 7584 O SER D 128 16.615 27.356 12.792 1.00 36.28 O
+ATOM 7585 CB SER D 128 18.449 25.668 14.345 1.00 34.63 C
+ATOM 7586 OG SER D 128 19.412 26.090 13.390 1.00 36.29 O
+ATOM 7587 N LEU D 129 16.769 25.684 11.300 1.00 31.75 N
+ATOM 7588 CA LEU D 129 16.451 26.540 10.160 1.00 31.04 C
+ATOM 7589 C LEU D 129 14.945 26.656 9.921 1.00 30.03 C
+ATOM 7590 O LEU D 129 14.162 25.848 10.399 1.00 28.29 O
+ATOM 7591 CB LEU D 129 17.097 25.980 8.884 1.00 32.09 C
+ATOM 7592 CG LEU D 129 18.545 26.294 8.479 1.00 36.11 C
+ATOM 7593 CD1 LEU D 129 19.468 26.343 9.675 1.00 33.58 C
+ATOM 7594 CD2 LEU D 129 19.002 25.238 7.478 1.00 35.39 C
+ATOM 7595 N SER D 130 14.556 27.666 9.157 1.00 29.17 N
+ATOM 7596 CA SER D 130 13.159 27.865 8.809 1.00 26.64 C
+ATOM 7597 C SER D 130 12.832 26.803 7.758 1.00 27.39 C
+ATOM 7598 O SER D 130 13.734 26.165 7.203 1.00 26.96 O
+ATOM 7599 CB SER D 130 12.967 29.246 8.186 1.00 27.00 C
+ATOM 7600 OG SER D 130 13.578 29.294 6.898 1.00 29.60 O
+ATOM 7601 N GLY D 131 11.544 26.622 7.482 1.00 26.90 N
+ATOM 7602 CA GLY D 131 11.124 25.658 6.482 1.00 25.28 C
+ATOM 7603 C GLY D 131 11.702 25.996 5.114 1.00 25.32 C
+ATOM 7604 O GLY D 131 12.077 25.096 4.360 1.00 24.94 O
+ATOM 7605 N GLY D 132 11.785 27.292 4.806 1.00 24.23 N
+ATOM 7606 CA GLY D 132 12.322 27.733 3.529 1.00 22.88 C
+ATOM 7607 C GLY D 132 13.789 27.374 3.363 1.00 23.47 C
+ATOM 7608 O GLY D 132 14.200 26.876 2.324 1.00 24.71 O
+ATOM 7609 N GLN D 133 14.580 27.625 4.399 1.00 24.94 N
+ATOM 7610 CA GLN D 133 16.001 27.315 4.365 1.00 25.50 C
+ATOM 7611 C GLN D 133 16.228 25.813 4.278 1.00 26.07 C
+ATOM 7612 O GLN D 133 17.107 25.356 3.536 1.00 25.16 O
+ATOM 7613 CB GLN D 133 16.697 27.888 5.603 1.00 23.92 C
+ATOM 7614 CG GLN D 133 16.660 29.417 5.665 1.00 24.32 C
+ATOM 7615 CD GLN D 133 17.187 29.965 6.987 1.00 28.19 C
+ATOM 7616 OE1 GLN D 133 16.829 29.478 8.067 1.00 27.46 O
+ATOM 7617 NE2 GLN D 133 18.033 30.991 6.908 1.00 28.13 N
+ATOM 7618 N ARG D 134 15.430 25.049 5.026 1.00 25.87 N
+ATOM 7619 CA ARG D 134 15.554 23.601 5.019 1.00 27.27 C
+ATOM 7620 C ARG D 134 15.289 23.052 3.620 1.00 27.48 C
+ATOM 7621 O ARG D 134 16.013 22.176 3.145 1.00 28.97 O
+ATOM 7622 CB ARG D 134 14.594 22.978 6.036 1.00 25.98 C
+ATOM 7623 CG ARG D 134 15.030 23.225 7.468 1.00 30.96 C
+ATOM 7624 CD ARG D 134 13.972 22.858 8.497 1.00 31.73 C
+ATOM 7625 NE ARG D 134 13.844 21.418 8.670 1.00 42.45 N
+ATOM 7626 CZ ARG D 134 13.340 20.842 9.761 1.00 45.96 C
+ATOM 7627 NH1 ARG D 134 13.255 19.518 9.842 1.00 46.07 N
+ATOM 7628 NH2 ARG D 134 12.932 21.593 10.779 1.00 45.53 N
+ATOM 7629 N GLN D 135 14.259 23.574 2.959 1.00 25.02 N
+ATOM 7630 CA GLN D 135 13.928 23.132 1.609 1.00 24.25 C
+ATOM 7631 C GLN D 135 15.074 23.471 0.645 1.00 23.72 C
+ATOM 7632 O GLN D 135 15.439 22.651 -0.195 1.00 23.65 O
+ATOM 7633 CB GLN D 135 12.617 23.787 1.147 1.00 24.90 C
+ATOM 7634 CG GLN D 135 12.193 23.468 -0.291 1.00 28.30 C
+ATOM 7635 CD GLN D 135 12.187 21.980 -0.602 1.00 29.93 C
+ATOM 7636 OE1 GLN D 135 11.744 21.157 0.199 1.00 33.66 O
+ATOM 7637 NE2 GLN D 135 12.669 21.632 -1.777 1.00 29.19 N
+ATOM 7638 N LEU D 136 15.636 24.675 0.773 1.00 22.77 N
+ATOM 7639 CA LEU D 136 16.747 25.099 -0.079 1.00 23.44 C
+ATOM 7640 C LEU D 136 17.984 24.221 0.165 1.00 22.60 C
+ATOM 7641 O LEU D 136 18.694 23.857 -0.770 1.00 22.56 O
+ATOM 7642 CB LEU D 136 17.089 26.577 0.179 1.00 22.35 C
+ATOM 7643 CG LEU D 136 15.990 27.575 -0.222 1.00 24.18 C
+ATOM 7644 CD1 LEU D 136 16.277 28.943 0.383 1.00 22.28 C
+ATOM 7645 CD2 LEU D 136 15.894 27.663 -1.738 1.00 22.11 C
+ATOM 7646 N ILE D 137 18.237 23.870 1.421 1.00 22.77 N
+ATOM 7647 CA ILE D 137 19.378 23.023 1.725 1.00 21.58 C
+ATOM 7648 C ILE D 137 19.198 21.640 1.088 1.00 21.95 C
+ATOM 7649 O ILE D 137 20.170 21.048 0.616 1.00 21.65 O
+ATOM 7650 CB ILE D 137 19.602 22.916 3.266 1.00 24.70 C
+ATOM 7651 CG1 ILE D 137 20.092 24.281 3.803 1.00 21.28 C
+ATOM 7652 CG2 ILE D 137 20.596 21.783 3.599 1.00 16.03 C
+ATOM 7653 CD1 ILE D 137 21.366 24.782 3.151 0.00 22.62 C
+ATOM 7654 N LEU D 138 17.964 21.137 1.034 1.00 20.80 N
+ATOM 7655 CA LEU D 138 17.738 19.822 0.421 1.00 23.69 C
+ATOM 7656 C LEU D 138 17.930 19.905 -1.097 1.00 22.69 C
+ATOM 7657 O LEU D 138 18.267 18.913 -1.734 1.00 22.87 O
+ATOM 7658 CB LEU D 138 16.340 19.266 0.768 1.00 22.41 C
+ATOM 7659 CG LEU D 138 16.112 19.008 2.269 1.00 26.72 C
+ATOM 7660 CD1 LEU D 138 14.717 18.434 2.513 1.00 23.46 C
+ATOM 7661 CD2 LEU D 138 17.186 18.047 2.796 1.00 24.88 C
+ATOM 7662 N ILE D 139 17.721 21.089 -1.674 1.00 22.62 N
+ATOM 7663 CA ILE D 139 17.941 21.267 -3.105 1.00 21.91 C
+ATOM 7664 C ILE D 139 19.465 21.286 -3.312 1.00 22.05 C
+ATOM 7665 O ILE D 139 19.983 20.700 -4.263 1.00 22.11 O
+ATOM 7666 CB ILE D 139 17.332 22.591 -3.630 1.00 22.92 C
+ATOM 7667 CG1 ILE D 139 15.797 22.514 -3.611 1.00 24.47 C
+ATOM 7668 CG2 ILE D 139 17.832 22.872 -5.047 1.00 21.06 C
+ATOM 7669 CD1 ILE D 139 15.109 23.788 -4.061 0.00 23.99 C
+ATOM 7670 N ALA D 140 20.176 21.953 -2.407 1.00 19.89 N
+ATOM 7671 CA ALA D 140 21.633 22.021 -2.479 1.00 22.83 C
+ATOM 7672 C ALA D 140 22.226 20.613 -2.416 1.00 22.85 C
+ATOM 7673 O ALA D 140 23.212 20.325 -3.081 1.00 24.95 O
+ATOM 7674 CB ALA D 140 22.188 22.876 -1.335 1.00 22.27 C
+ATOM 7675 N ARG D 141 21.623 19.744 -1.612 1.00 22.52 N
+ATOM 7676 CA ARG D 141 22.088 18.367 -1.498 1.00 23.36 C
+ATOM 7677 C ARG D 141 21.980 17.677 -2.866 1.00 24.28 C
+ATOM 7678 O ARG D 141 22.882 16.944 -3.258 1.00 23.05 O
+ATOM 7679 CB ARG D 141 21.256 17.598 -0.460 1.00 22.22 C
+ATOM 7680 CG ARG D 141 21.714 16.163 -0.263 1.00 25.24 C
+ATOM 7681 CD ARG D 141 20.908 15.438 0.809 1.00 22.61 C
+ATOM 7682 NE ARG D 141 19.520 15.243 0.409 1.00 24.41 N
+ATOM 7683 CZ ARG D 141 18.592 14.676 1.172 1.00 24.18 C
+ATOM 7684 NH1 ARG D 141 17.355 14.540 0.719 1.00 24.39 N
+ATOM 7685 NH2 ARG D 141 18.898 14.253 2.389 1.00 25.97 N
+ATOM 7686 N ALA D 142 20.871 17.894 -3.577 1.00 21.69 N
+ATOM 7687 CA ALA D 142 20.705 17.305 -4.916 1.00 24.08 C
+ATOM 7688 C ALA D 142 21.732 17.908 -5.870 1.00 23.45 C
+ATOM 7689 O ALA D 142 22.297 17.211 -6.706 1.00 26.45 O
+ATOM 7690 CB ALA D 142 19.289 17.563 -5.466 1.00 16.24 C
+ATOM 7691 N ILE D 143 21.959 19.211 -5.749 1.00 25.14 N
+ATOM 7692 CA ILE D 143 22.925 19.893 -6.601 1.00 26.20 C
+ATOM 7693 C ILE D 143 24.342 19.348 -6.360 1.00 26.74 C
+ATOM 7694 O ILE D 143 25.105 19.132 -7.302 1.00 25.69 O
+ATOM 7695 CB ILE D 143 22.914 21.417 -6.347 1.00 26.64 C
+ATOM 7696 CG1 ILE D 143 21.616 22.033 -6.890 1.00 28.44 C
+ATOM 7697 CG2 ILE D 143 24.130 22.062 -6.993 1.00 28.48 C
+ATOM 7698 CD1 ILE D 143 21.490 23.523 -6.642 0.00 27.81 C
+ATOM 7699 N ALA D 144 24.690 19.121 -5.098 1.00 25.96 N
+ATOM 7700 CA ALA D 144 26.014 18.605 -4.776 1.00 26.35 C
+ATOM 7701 C ALA D 144 26.242 17.226 -5.396 1.00 27.41 C
+ATOM 7702 O ALA D 144 27.388 16.820 -5.597 1.00 28.84 O
+ATOM 7703 CB ALA D 144 26.205 18.548 -3.253 1.00 24.81 C
+ATOM 7704 N SER D 145 25.164 16.504 -5.706 1.00 27.41 N
+ATOM 7705 CA SER D 145 25.306 15.182 -6.315 1.00 30.49 C
+ATOM 7706 C SER D 145 25.644 15.291 -7.806 1.00 31.59 C
+ATOM 7707 O SER D 145 26.001 14.300 -8.442 1.00 32.83 O
+ATOM 7708 CB SER D 145 24.028 14.364 -6.155 1.00 29.79 C
+ATOM 7709 OG SER D 145 23.052 14.772 -7.095 1.00 32.38 O
+ATOM 7710 N GLU D 146 25.510 16.495 -8.352 1.00 31.57 N
+ATOM 7711 CA GLU D 146 25.815 16.771 -9.749 1.00 35.29 C
+ATOM 7712 C GLU D 146 24.807 16.233 -10.759 1.00 36.40 C
+ATOM 7713 O GLU D 146 25.154 15.992 -11.912 1.00 38.07 O
+ATOM 7714 CB GLU D 146 27.220 16.256 -10.103 1.00 38.22 C
+ATOM 7715 CG GLU D 146 28.359 17.004 -9.406 1.00 42.68 C
+ATOM 7716 CD GLU D 146 29.728 16.369 -9.646 1.00 46.72 C
+ATOM 7717 OE1 GLU D 146 30.730 16.875 -9.100 1.00 50.14 O
+ATOM 7718 OE2 GLU D 146 29.812 15.361 -10.379 1.00 52.61 O
+ATOM 7719 N CYS D 147 23.559 16.065 -10.340 1.00 36.36 N
+ATOM 7720 CA CYS D 147 22.516 15.578 -11.239 1.00 36.72 C
+ATOM 7721 C CYS D 147 22.167 16.664 -12.269 1.00 35.82 C
+ATOM 7722 O CYS D 147 22.411 17.849 -12.038 1.00 35.31 O
+ATOM 7723 CB CYS D 147 21.263 15.230 -10.440 1.00 37.89 C
+ATOM 7724 SG CYS D 147 20.467 16.690 -9.707 1.00 42.60 S
+ATOM 7725 N LYS D 148 21.595 16.257 -13.400 1.00 35.65 N
+ATOM 7726 CA LYS D 148 21.204 17.201 -14.448 1.00 36.67 C
+ATOM 7727 C LYS D 148 19.680 17.259 -14.540 1.00 35.12 C
+ATOM 7728 O LYS D 148 19.109 18.199 -15.079 1.00 35.02 O
+ATOM 7729 CB LYS D 148 21.790 16.774 -15.793 1.00 42.32 C
+ATOM 7730 CG LYS D 148 23.274 17.049 -15.961 1.00 45.36 C
+ATOM 7731 CD LYS D 148 23.530 18.502 -16.323 1.00 51.93 C
+ATOM 7732 CE LYS D 148 24.948 18.689 -16.860 1.00 57.90 C
+ATOM 7733 NZ LYS D 148 25.165 20.052 -17.442 1.00 60.75 N
+ATOM 7734 N LEU D 149 19.035 16.225 -14.017 1.00 35.27 N
+ATOM 7735 CA LEU D 149 17.580 16.138 -13.988 1.00 34.26 C
+ATOM 7736 C LEU D 149 17.215 16.101 -12.509 1.00 33.55 C
+ATOM 7737 O LEU D 149 17.554 15.142 -11.798 1.00 33.50 O
+ATOM 7738 CB LEU D 149 17.099 14.861 -14.674 1.00 32.11 C
+ATOM 7739 CG LEU D 149 15.652 14.438 -14.405 1.00 35.23 C
+ATOM 7740 CD1 LEU D 149 14.687 15.453 -14.993 1.00 36.65 C
+ATOM 7741 CD2 LEU D 149 15.403 13.066 -15.012 1.00 32.09 C
+ATOM 7742 N ILE D 150 16.538 17.147 -12.043 1.00 30.37 N
+ATOM 7743 CA ILE D 150 16.159 17.224 -10.638 1.00 28.52 C
+ATOM 7744 C ILE D 150 14.646 17.053 -10.443 1.00 27.61 C
+ATOM 7745 O ILE D 150 13.840 17.720 -11.094 1.00 28.97 O
+ATOM 7746 CB ILE D 150 16.679 18.574 -10.014 1.00 26.88 C
+ATOM 7747 CG1 ILE D 150 16.379 18.627 -8.507 1.00 28.24 C
+ATOM 7748 CG2 ILE D 150 16.090 19.756 -10.751 1.00 23.32 C
+ATOM 7749 CD1 ILE D 150 16.892 19.877 -7.820 0.00 27.69 C
+ATOM 7750 N LEU D 151 14.276 16.118 -9.569 1.00 27.49 N
+ATOM 7751 CA LEU D 151 12.876 15.831 -9.256 1.00 28.31 C
+ATOM 7752 C LEU D 151 12.575 16.351 -7.855 1.00 27.70 C
+ATOM 7753 O LEU D 151 13.264 16.000 -6.895 1.00 26.10 O
+ATOM 7754 CB LEU D 151 12.608 14.322 -9.300 1.00 31.91 C
+ATOM 7755 CG LEU D 151 12.371 13.635 -10.651 1.00 35.68 C
+ATOM 7756 CD1 LEU D 151 13.326 14.165 -11.693 1.00 34.69 C
+ATOM 7757 CD2 LEU D 151 12.532 12.124 -10.485 1.00 31.73 C
+ATOM 7758 N LEU D 152 11.544 17.186 -7.748 1.00 27.35 N
+ATOM 7759 CA LEU D 152 11.170 17.772 -6.469 1.00 26.38 C
+ATOM 7760 C LEU D 152 9.727 17.473 -6.082 1.00 26.43 C
+ATOM 7761 O LEU D 152 8.795 17.738 -6.847 1.00 28.92 O
+ATOM 7762 CB LEU D 152 11.380 19.287 -6.498 1.00 22.48 C
+ATOM 7763 CG LEU D 152 12.780 19.800 -6.852 1.00 23.37 C
+ATOM 7764 CD1 LEU D 152 12.845 20.099 -8.347 1.00 19.30 C
+ATOM 7765 CD2 LEU D 152 13.090 21.073 -6.039 1.00 19.16 C
+ATOM 7766 N ASP D 153 9.563 16.925 -4.885 1.00 25.79 N
+ATOM 7767 CA ASP D 153 8.254 16.579 -4.345 1.00 28.07 C
+ATOM 7768 C ASP D 153 7.671 17.741 -3.527 1.00 28.72 C
+ATOM 7769 O ASP D 153 8.172 18.041 -2.442 1.00 24.98 O
+ATOM 7770 CB ASP D 153 8.394 15.360 -3.441 1.00 30.27 C
+ATOM 7771 CG ASP D 153 7.085 14.963 -2.790 1.00 37.97 C
+ATOM 7772 OD1 ASP D 153 7.133 14.466 -1.646 1.00 42.61 O
+ATOM 7773 OD2 ASP D 153 6.013 15.132 -3.418 1.00 42.59 O
+ATOM 7774 N GLU D 154 6.628 18.386 -4.053 1.00 27.89 N
+ATOM 7775 CA GLU D 154 5.956 19.510 -3.377 1.00 29.17 C
+ATOM 7776 C GLU D 154 6.939 20.486 -2.726 1.00 29.79 C
+ATOM 7777 O GLU D 154 6.855 20.745 -1.526 1.00 30.85 O
+ATOM 7778 CB GLU D 154 5.009 18.983 -2.300 1.00 27.91 C
+ATOM 7779 CG GLU D 154 3.970 18.006 -2.807 1.00 34.07 C
+ATOM 7780 CD GLU D 154 2.918 18.668 -3.683 1.00 40.96 C
+ATOM 7781 OE1 GLU D 154 2.608 18.104 -4.754 1.00 45.95 O
+ATOM 7782 OE2 GLU D 154 2.393 19.743 -3.303 1.00 40.78 O
+ATOM 7783 N PRO D 155 7.865 21.058 -3.515 1.00 28.45 N
+ATOM 7784 CA PRO D 155 8.858 21.998 -2.985 1.00 27.31 C
+ATOM 7785 C PRO D 155 8.364 23.308 -2.370 1.00 28.77 C
+ATOM 7786 O PRO D 155 9.081 23.929 -1.585 1.00 31.33 O
+ATOM 7787 CB PRO D 155 9.784 22.231 -4.181 1.00 27.58 C
+ATOM 7788 CG PRO D 155 8.855 22.055 -5.375 1.00 26.60 C
+ATOM 7789 CD PRO D 155 8.054 20.841 -4.964 1.00 25.58 C
+ATOM 7790 N THR D 156 7.152 23.731 -2.703 1.00 29.40 N
+ATOM 7791 CA THR D 156 6.635 24.993 -2.172 1.00 27.72 C
+ATOM 7792 C THR D 156 5.443 24.877 -1.221 1.00 28.01 C
+ATOM 7793 O THR D 156 5.109 25.836 -0.527 1.00 29.50 O
+ATOM 7794 CB THR D 156 6.181 25.922 -3.316 1.00 28.64 C
+ATOM 7795 OG1 THR D 156 5.066 25.321 -3.988 1.00 23.75 O
+ATOM 7796 CG2 THR D 156 7.312 26.154 -4.318 1.00 26.81 C
+ATOM 7797 N SER D 157 4.814 23.712 -1.186 1.00 28.52 N
+ATOM 7798 CA SER D 157 3.607 23.496 -0.383 1.00 33.34 C
+ATOM 7799 C SER D 157 3.585 23.943 1.070 1.00 33.32 C
+ATOM 7800 O SER D 157 2.618 24.571 1.504 1.00 35.24 O
+ATOM 7801 CB SER D 157 3.188 22.023 -0.447 1.00 34.20 C
+ATOM 7802 OG SER D 157 3.024 21.616 -1.795 1.00 41.06 O
+ATOM 7803 N ALA D 158 4.636 23.637 1.819 1.00 30.13 N
+ATOM 7804 CA ALA D 158 4.670 23.992 3.229 1.00 29.90 C
+ATOM 7805 C ALA D 158 5.432 25.281 3.566 1.00 30.29 C
+ATOM 7806 O ALA D 158 5.576 25.628 4.737 1.00 33.12 O
+ATOM 7807 CB ALA D 158 5.251 22.821 4.019 1.00 26.28 C
+ATOM 7808 N LEU D 159 5.905 25.997 2.554 1.00 29.01 N
+ATOM 7809 CA LEU D 159 6.679 27.216 2.793 1.00 27.97 C
+ATOM 7810 C LEU D 159 5.810 28.463 2.824 1.00 26.31 C
+ATOM 7811 O LEU D 159 4.711 28.462 2.292 1.00 26.13 O
+ATOM 7812 CB LEU D 159 7.743 27.393 1.695 1.00 25.03 C
+ATOM 7813 CG LEU D 159 8.574 26.187 1.224 1.00 27.71 C
+ATOM 7814 CD1 LEU D 159 9.692 26.682 0.289 1.00 24.18 C
+ATOM 7815 CD2 LEU D 159 9.166 25.452 2.410 1.00 22.35 C
+ATOM 7816 N ASP D 160 6.276 29.527 3.466 1.00 27.27 N
+ATOM 7817 CA ASP D 160 5.482 30.740 3.411 1.00 30.88 C
+ATOM 7818 C ASP D 160 5.744 31.319 2.020 1.00 29.62 C
+ATOM 7819 O ASP D 160 6.714 30.940 1.355 1.00 28.24 O
+ATOM 7820 CB ASP D 160 5.852 31.738 4.508 1.00 37.88 C
+ATOM 7821 CG ASP D 160 7.305 32.050 4.547 1.00 43.78 C
+ATOM 7822 OD1 ASP D 160 7.929 32.164 3.471 1.00 49.93 O
+ATOM 7823 OD2 ASP D 160 7.821 32.195 5.673 1.00 50.36 O
+ATOM 7824 N LEU D 161 4.864 32.209 1.576 1.00 29.21 N
+ATOM 7825 CA LEU D 161 4.948 32.801 0.250 1.00 26.31 C
+ATOM 7826 C LEU D 161 6.297 33.352 -0.189 1.00 26.69 C
+ATOM 7827 O LEU D 161 6.738 33.084 -1.309 1.00 25.76 O
+ATOM 7828 CB LEU D 161 3.875 33.879 0.098 1.00 28.96 C
+ATOM 7829 CG LEU D 161 2.452 33.373 -0.150 1.00 31.93 C
+ATOM 7830 CD1 LEU D 161 1.501 34.559 -0.268 1.00 34.38 C
+ATOM 7831 CD2 LEU D 161 2.418 32.559 -1.437 1.00 35.91 C
+ATOM 7832 N ALA D 162 6.956 34.116 0.672 1.00 24.22 N
+ATOM 7833 CA ALA D 162 8.247 34.686 0.308 1.00 26.79 C
+ATOM 7834 C ALA D 162 9.276 33.601 0.006 1.00 26.53 C
+ATOM 7835 O ALA D 162 10.140 33.777 -0.855 1.00 25.16 O
+ATOM 7836 CB ALA D 162 8.760 35.607 1.424 1.00 26.87 C
+ATOM 7837 N ASN D 163 9.197 32.483 0.719 1.00 26.71 N
+ATOM 7838 CA ASN D 163 10.145 31.401 0.480 1.00 27.18 C
+ATOM 7839 C ASN D 163 9.737 30.612 -0.753 1.00 25.68 C
+ATOM 7840 O ASN D 163 10.595 30.104 -1.475 1.00 23.95 O
+ATOM 7841 CB ASN D 163 10.260 30.506 1.717 1.00 28.22 C
+ATOM 7842 CG ASN D 163 11.137 31.135 2.793 1.00 31.49 C
+ATOM 7843 OD1 ASN D 163 10.977 30.875 3.985 1.00 36.55 O
+ATOM 7844 ND2 ASN D 163 12.076 31.963 2.367 1.00 27.55 N
+ATOM 7845 N GLN D 164 8.431 30.524 -0.998 1.00 23.61 N
+ATOM 7846 CA GLN D 164 7.932 29.839 -2.186 1.00 26.04 C
+ATOM 7847 C GLN D 164 8.494 30.613 -3.387 1.00 25.24 C
+ATOM 7848 O GLN D 164 8.975 30.031 -4.359 1.00 25.43 O
+ATOM 7849 CB GLN D 164 6.398 29.856 -2.218 1.00 26.04 C
+ATOM 7850 CG GLN D 164 5.723 28.874 -1.256 1.00 29.47 C
+ATOM 7851 CD GLN D 164 4.203 29.002 -1.231 1.00 29.83 C
+ATOM 7852 OE1 GLN D 164 3.564 29.077 -2.267 1.00 33.65 O
+ATOM 7853 NE2 GLN D 164 3.626 29.021 -0.037 1.00 31.61 N
+ATOM 7854 N ASP D 165 8.448 31.937 -3.292 1.00 26.01 N
+ATOM 7855 CA ASP D 165 8.955 32.812 -4.341 1.00 25.64 C
+ATOM 7856 C ASP D 165 10.437 32.504 -4.614 1.00 24.83 C
+ATOM 7857 O ASP D 165 10.847 32.367 -5.766 1.00 23.57 O
+ATOM 7858 CB ASP D 165 8.772 34.274 -3.912 1.00 24.38 C
+ATOM 7859 CG ASP D 165 9.218 35.261 -4.972 1.00 28.47 C
+ATOM 7860 OD1 ASP D 165 10.047 36.135 -4.634 1.00 28.85 O
+ATOM 7861 OD2 ASP D 165 8.742 35.175 -6.130 1.00 24.51 O
+ATOM 7862 N ILE D 166 11.232 32.375 -3.555 1.00 24.98 N
+ATOM 7863 CA ILE D 166 12.660 32.080 -3.706 1.00 24.72 C
+ATOM 7864 C ILE D 166 12.896 30.733 -4.400 1.00 23.14 C
+ATOM 7865 O ILE D 166 13.792 30.603 -5.240 1.00 23.50 O
+ATOM 7866 CB ILE D 166 13.383 32.104 -2.327 1.00 27.52 C
+ATOM 7867 CG1 ILE D 166 13.450 33.554 -1.809 1.00 26.93 C
+ATOM 7868 CG2 ILE D 166 14.808 31.506 -2.443 1.00 25.48 C
+ATOM 7869 CD1 ILE D 166 14.097 33.693 -0.446 0.00 27.00 C
+ATOM 7870 N VAL D 167 12.081 29.741 -4.063 1.00 23.41 N
+ATOM 7871 CA VAL D 167 12.205 28.425 -4.664 1.00 23.77 C
+ATOM 7872 C VAL D 167 11.852 28.466 -6.152 1.00 24.28 C
+ATOM 7873 O VAL D 167 12.564 27.886 -6.977 1.00 23.80 O
+ATOM 7874 CB VAL D 167 11.292 27.389 -3.937 1.00 25.72 C
+ATOM 7875 CG1 VAL D 167 11.277 26.060 -4.708 1.00 22.62 C
+ATOM 7876 CG2 VAL D 167 11.813 27.150 -2.524 1.00 24.70 C
+ATOM 7877 N LEU D 168 10.762 29.156 -6.491 1.00 22.92 N
+ATOM 7878 CA LEU D 168 10.331 29.267 -7.884 1.00 23.40 C
+ATOM 7879 C LEU D 168 11.404 29.930 -8.746 1.00 23.99 C
+ATOM 7880 O LEU D 168 11.721 29.446 -9.840 1.00 21.10 O
+ATOM 7881 CB LEU D 168 9.006 30.048 -7.982 1.00 22.81 C
+ATOM 7882 CG LEU D 168 7.761 29.385 -7.345 1.00 22.55 C
+ATOM 7883 CD1 LEU D 168 6.566 30.326 -7.438 1.00 21.52 C
+ATOM 7884 CD2 LEU D 168 7.443 28.064 -8.046 1.00 20.09 C
+ATOM 7885 N SER D 169 11.973 31.025 -8.251 1.00 24.63 N
+ATOM 7886 CA SER D 169 13.020 31.726 -8.991 1.00 28.78 C
+ATOM 7887 C SER D 169 14.266 30.844 -9.142 1.00 30.28 C
+ATOM 7888 O SER D 169 14.964 30.920 -10.150 1.00 31.40 O
+ATOM 7889 CB SER D 169 13.393 33.038 -8.283 1.00 27.21 C
+ATOM 7890 OG SER D 169 12.278 33.914 -8.226 1.00 28.27 O
+ATOM 7891 N LEU D 170 14.534 30.004 -8.143 1.00 29.38 N
+ATOM 7892 CA LEU D 170 15.697 29.124 -8.187 1.00 28.45 C
+ATOM 7893 C LEU D 170 15.529 28.026 -9.234 1.00 27.83 C
+ATOM 7894 O LEU D 170 16.453 27.736 -9.990 1.00 25.84 O
+ATOM 7895 CB LEU D 170 15.943 28.491 -6.806 1.00 25.79 C
+ATOM 7896 CG LEU D 170 16.984 27.365 -6.713 1.00 26.66 C
+ATOM 7897 CD1 LEU D 170 18.361 27.869 -7.144 1.00 25.68 C
+ATOM 7898 CD2 LEU D 170 17.042 26.841 -5.284 1.00 25.36 C
+ATOM 7899 N LEU D 171 14.345 27.422 -9.278 1.00 27.86 N
+ATOM 7900 CA LEU D 171 14.078 26.345 -10.225 1.00 29.19 C
+ATOM 7901 C LEU D 171 14.217 26.813 -11.671 1.00 30.64 C
+ATOM 7902 O LEU D 171 14.815 26.127 -12.503 1.00 29.39 O
+ATOM 7903 CB LEU D 171 12.684 25.746 -9.979 1.00 25.27 C
+ATOM 7904 CG LEU D 171 12.532 25.051 -8.620 1.00 25.13 C
+ATOM 7905 CD1 LEU D 171 11.148 24.420 -8.488 1.00 20.85 C
+ATOM 7906 CD2 LEU D 171 13.612 23.994 -8.477 1.00 20.85 C
+ATOM 7907 N ILE D 172 13.678 27.989 -11.967 1.00 31.98 N
+ATOM 7908 CA ILE D 172 13.769 28.516 -13.315 1.00 33.03 C
+ATOM 7909 C ILE D 172 15.251 28.812 -13.616 1.00 34.19 C
+ATOM 7910 O ILE D 172 15.729 28.582 -14.732 1.00 34.93 O
+ATOM 7911 CB ILE D 172 12.862 29.778 -13.467 1.00 34.68 C
+ATOM 7912 CG1 ILE D 172 12.201 29.781 -14.855 1.00 36.25 C
+ATOM 7913 CG2 ILE D 172 13.665 31.037 -13.239 1.00 37.64 C
+ATOM 7914 CD1 ILE D 172 11.248 30.938 -15.081 0.00 35.49 C
+ATOM 7915 N ASP D 173 15.989 29.279 -12.613 1.00 33.08 N
+ATOM 7916 CA ASP D 173 17.412 29.559 -12.799 1.00 34.39 C
+ATOM 7917 C ASP D 173 18.214 28.277 -13.047 1.00 33.17 C
+ATOM 7918 O ASP D 173 19.164 28.281 -13.820 1.00 31.59 O
+ATOM 7919 CB ASP D 173 17.980 30.288 -11.582 1.00 37.67 C
+ATOM 7920 CG ASP D 173 19.413 30.753 -11.793 1.00 47.01 C
+ATOM 7921 OD1 ASP D 173 20.327 29.906 -11.789 1.00 49.70 O
+ATOM 7922 OD2 ASP D 173 19.633 31.974 -11.971 1.00 53.37 O
+ATOM 7923 N LEU D 174 17.837 27.183 -12.393 1.00 32.75 N
+ATOM 7924 CA LEU D 174 18.545 25.916 -12.587 1.00 33.93 C
+ATOM 7925 C LEU D 174 18.377 25.453 -14.035 1.00 33.47 C
+ATOM 7926 O LEU D 174 19.329 24.985 -14.666 1.00 31.62 O
+ATOM 7927 CB LEU D 174 18.007 24.831 -11.630 1.00 31.59 C
+ATOM 7928 CG LEU D 174 18.300 24.995 -10.129 1.00 33.86 C
+ATOM 7929 CD1 LEU D 174 17.670 23.858 -9.322 1.00 32.29 C
+ATOM 7930 CD2 LEU D 174 19.813 25.017 -9.916 1.00 30.76 C
+ATOM 7931 N ALA D 175 17.160 25.588 -14.552 1.00 33.15 N
+ATOM 7932 CA ALA D 175 16.862 25.176 -15.917 1.00 36.84 C
+ATOM 7933 C ALA D 175 17.441 26.130 -16.956 1.00 37.85 C
+ATOM 7934 O ALA D 175 18.069 25.695 -17.911 1.00 39.68 O
+ATOM 7935 CB ALA D 175 15.347 25.051 -16.114 1.00 33.02 C
+ATOM 7936 N GLN D 176 17.247 27.427 -16.755 1.00 40.87 N
+ATOM 7937 CA GLN D 176 17.721 28.426 -17.708 1.00 44.84 C
+ATOM 7938 C GLN D 176 19.213 28.715 -17.766 1.00 45.79 C
+ATOM 7939 O GLN D 176 19.707 29.123 -18.816 1.00 47.68 O
+ATOM 7940 CB GLN D 176 16.953 29.745 -17.515 1.00 46.17 C
+ATOM 7941 CG GLN D 176 15.482 29.627 -17.923 1.00 50.00 C
+ATOM 7942 CD GLN D 176 14.717 30.946 -17.893 1.00 52.55 C
+ATOM 7943 OE1 GLN D 176 13.558 31.008 -18.326 1.00 53.46 O
+ATOM 7944 NE2 GLN D 176 15.350 32.003 -17.381 1.00 52.25 N
+ATOM 7945 N SER D 177 19.946 28.510 -16.675 1.00 46.15 N
+ATOM 7946 CA SER D 177 21.376 28.798 -16.720 1.00 46.20 C
+ATOM 7947 C SER D 177 22.296 27.715 -16.181 1.00 46.40 C
+ATOM 7948 O SER D 177 23.516 27.854 -16.246 1.00 47.02 O
+ATOM 7949 CB SER D 177 21.678 30.117 -16.001 1.00 46.32 C
+ATOM 7950 OG SER D 177 21.556 29.984 -14.600 1.00 49.06 O
+ATOM 7951 N GLN D 178 21.733 26.634 -15.654 1.00 47.79 N
+ATOM 7952 CA GLN D 178 22.573 25.564 -15.131 1.00 48.60 C
+ATOM 7953 C GLN D 178 22.378 24.272 -15.914 1.00 48.87 C
+ATOM 7954 O GLN D 178 22.827 23.204 -15.497 1.00 50.67 O
+ATOM 7955 CB GLN D 178 22.290 25.347 -13.643 1.00 49.78 C
+ATOM 7956 CG GLN D 178 22.476 26.609 -12.817 1.00 53.26 C
+ATOM 7957 CD GLN D 178 23.901 27.150 -12.871 1.00 56.71 C
+ATOM 7958 OE1 GLN D 178 24.119 28.362 -12.797 1.00 57.26 O
+ATOM 7959 NE2 GLN D 178 24.877 26.251 -12.986 1.00 57.39 N
+ATOM 7960 N ASN D 179 21.702 24.383 -17.052 1.00 49.48 N
+ATOM 7961 CA ASN D 179 21.459 23.245 -17.932 1.00 50.80 C
+ATOM 7962 C ASN D 179 20.770 22.059 -17.279 1.00 48.44 C
+ATOM 7963 O ASN D 179 21.106 20.908 -17.560 1.00 49.92 O
+ATOM 7964 CB ASN D 179 22.782 22.781 -18.549 1.00 55.61 C
+ATOM 7965 CG ASN D 179 23.431 23.857 -19.393 1.00 60.39 C
+ATOM 7966 OD1 ASN D 179 22.866 24.296 -20.400 1.00 63.58 O
+ATOM 7967 ND2 ASN D 179 24.617 24.301 -18.981 1.00 61.03 N
+ATOM 7968 N MET D 180 19.802 22.332 -16.415 1.00 44.55 N
+ATOM 7969 CA MET D 180 19.091 21.254 -15.754 1.00 38.61 C
+ATOM 7970 C MET D 180 17.670 21.113 -16.256 1.00 34.80 C
+ATOM 7971 O MET D 180 17.105 22.036 -16.842 1.00 34.09 O
+ATOM 7972 CB MET D 180 19.062 21.476 -14.242 1.00 40.42 C
+ATOM 7973 CG MET D 180 20.352 21.120 -13.549 1.00 45.01 C
+ATOM 7974 SD MET D 180 20.210 21.203 -11.766 1.00 46.90 S
+ATOM 7975 CE MET D 180 21.254 22.537 -11.442 1.00 48.10 C
+ATOM 7976 N THR D 181 17.109 19.934 -16.034 1.00 29.56 N
+ATOM 7977 CA THR D 181 15.736 19.658 -16.402 1.00 29.56 C
+ATOM 7978 C THR D 181 15.041 19.528 -15.051 1.00 28.62 C
+ATOM 7979 O THR D 181 15.570 18.897 -14.131 1.00 29.82 O
+ATOM 7980 CB THR D 181 15.635 18.363 -17.203 1.00 28.89 C
+ATOM 7981 OG1 THR D 181 16.370 18.525 -18.423 1.00 31.26 O
+ATOM 7982 CG2 THR D 181 14.175 18.030 -17.517 1.00 24.98 C
+ATOM 7983 N VAL D 182 13.869 20.135 -14.928 1.00 28.18 N
+ATOM 7984 CA VAL D 182 13.152 20.136 -13.662 1.00 27.98 C
+ATOM 7985 C VAL D 182 11.775 19.518 -13.687 1.00 29.13 C
+ATOM 7986 O VAL D 182 10.961 19.837 -14.551 1.00 32.05 O
+ATOM 7987 CB VAL D 182 12.966 21.587 -13.136 1.00 27.41 C
+ATOM 7988 CG1 VAL D 182 12.246 21.564 -11.792 1.00 25.17 C
+ATOM 7989 CG2 VAL D 182 14.318 22.301 -13.027 1.00 25.52 C
+ATOM 7990 N VAL D 183 11.520 18.629 -12.732 1.00 28.28 N
+ATOM 7991 CA VAL D 183 10.199 18.040 -12.588 1.00 26.18 C
+ATOM 7992 C VAL D 183 9.789 18.249 -11.133 1.00 26.09 C
+ATOM 7993 O VAL D 183 10.519 17.860 -10.207 1.00 25.26 O
+ATOM 7994 CB VAL D 183 10.162 16.537 -12.891 1.00 26.89 C
+ATOM 7995 CG1 VAL D 183 8.712 16.055 -12.810 1.00 26.61 C
+ATOM 7996 CG2 VAL D 183 10.740 16.250 -14.283 1.00 22.47 C
+ATOM 7997 N PHE D 184 8.644 18.897 -10.926 1.00 25.33 N
+ATOM 7998 CA PHE D 184 8.155 19.127 -9.569 1.00 25.81 C
+ATOM 7999 C PHE D 184 6.642 18.950 -9.459 1.00 26.39 C
+ATOM 8000 O PHE D 184 5.892 19.264 -10.393 1.00 24.51 O
+ATOM 8001 CB PHE D 184 8.571 20.514 -9.061 1.00 24.87 C
+ATOM 8002 CG PHE D 184 7.778 21.651 -9.637 1.00 28.23 C
+ATOM 8003 CD1 PHE D 184 7.968 22.062 -10.954 1.00 26.88 C
+ATOM 8004 CD2 PHE D 184 6.859 22.338 -8.845 1.00 29.77 C
+ATOM 8005 CE1 PHE D 184 7.258 23.145 -11.477 1.00 33.99 C
+ATOM 8006 CE2 PHE D 184 6.139 23.427 -9.356 1.00 33.84 C
+ATOM 8007 CZ PHE D 184 6.337 23.834 -10.674 1.00 32.57 C
+ATOM 8008 N THR D 185 6.201 18.407 -8.326 1.00 26.55 N
+ATOM 8009 CA THR D 185 4.777 18.203 -8.096 1.00 25.30 C
+ATOM 8010 C THR D 185 4.238 19.431 -7.364 1.00 27.97 C
+ATOM 8011 O THR D 185 4.972 20.110 -6.631 1.00 26.57 O
+ATOM 8012 CB THR D 185 4.502 16.920 -7.273 1.00 26.16 C
+ATOM 8013 OG1 THR D 185 5.240 16.952 -6.047 1.00 26.79 O
+ATOM 8014 CG2 THR D 185 4.904 15.688 -8.067 1.00 25.55 C
+ATOM 8015 N THR D 186 2.959 19.723 -7.579 1.00 28.17 N
+ATOM 8016 CA THR D 186 2.335 20.891 -6.980 1.00 27.82 C
+ATOM 8017 C THR D 186 0.827 20.840 -7.130 1.00 28.89 C
+ATOM 8018 O THR D 186 0.288 20.078 -7.940 1.00 28.95 O
+ATOM 8019 CB THR D 186 2.830 22.175 -7.673 1.00 29.86 C
+ATOM 8020 OG1 THR D 186 2.083 23.304 -7.206 1.00 33.43 O
+ATOM 8021 CG2 THR D 186 2.664 22.061 -9.182 1.00 27.82 C
+ATOM 8022 N HIS D 187 0.139 21.645 -6.337 1.00 27.18 N
+ATOM 8023 CA HIS D 187 -1.306 21.711 -6.452 1.00 30.92 C
+ATOM 8024 C HIS D 187 -1.674 23.167 -6.733 1.00 27.44 C
+ATOM 8025 O HIS D 187 -2.838 23.534 -6.698 1.00 30.00 O
+ATOM 8026 CB HIS D 187 -2.000 21.219 -5.165 1.00 31.87 C
+ATOM 8027 CG HIS D 187 -1.646 22.004 -3.940 1.00 37.04 C
+ATOM 8028 ND1 HIS D 187 -0.604 21.656 -3.106 1.00 39.27 N
+ATOM 8029 CD2 HIS D 187 -2.176 23.140 -3.426 1.00 37.28 C
+ATOM 8030 CE1 HIS D 187 -0.505 22.545 -2.134 1.00 39.10 C
+ATOM 8031 NE2 HIS D 187 -1.448 23.455 -2.305 1.00 41.44 N
+ATOM 8032 N GLN D 188 -0.675 23.989 -7.036 1.00 26.52 N
+ATOM 8033 CA GLN D 188 -0.927 25.403 -7.274 1.00 27.26 C
+ATOM 8034 C GLN D 188 -0.760 25.827 -8.734 1.00 27.66 C
+ATOM 8035 O GLN D 188 0.350 26.084 -9.203 1.00 23.92 O
+ATOM 8036 CB GLN D 188 -0.022 26.231 -6.356 1.00 30.10 C
+ATOM 8037 CG GLN D 188 -0.073 25.755 -4.896 1.00 34.42 C
+ATOM 8038 CD GLN D 188 0.845 26.539 -3.978 1.00 40.19 C
+ATOM 8039 OE1 GLN D 188 1.756 25.976 -3.353 1.00 39.98 O
+ATOM 8040 NE2 GLN D 188 0.614 27.850 -3.890 1.00 43.58 N
+ATOM 8041 N PRO D 189 -1.884 25.920 -9.466 1.00 27.89 N
+ATOM 8042 CA PRO D 189 -1.855 26.311 -10.879 1.00 27.89 C
+ATOM 8043 C PRO D 189 -1.109 27.595 -11.198 1.00 28.01 C
+ATOM 8044 O PRO D 189 -0.473 27.696 -12.248 1.00 28.48 O
+ATOM 8045 CB PRO D 189 -3.341 26.375 -11.268 1.00 27.90 C
+ATOM 8046 CG PRO D 189 -4.078 26.461 -9.947 1.00 30.97 C
+ATOM 8047 CD PRO D 189 -3.257 25.602 -9.030 1.00 26.07 C
+ATOM 8048 N ASN D 190 -1.170 28.574 -10.304 1.00 26.27 N
+ATOM 8049 CA ASN D 190 -0.487 29.832 -10.568 1.00 26.83 C
+ATOM 8050 C ASN D 190 1.039 29.690 -10.503 1.00 27.38 C
+ATOM 8051 O ASN D 190 1.772 30.518 -11.048 1.00 25.03 O
+ATOM 8052 CB ASN D 190 -0.986 30.919 -9.609 1.00 25.78 C
+ATOM 8053 CG ASN D 190 -2.465 31.223 -9.806 1.00 29.29 C
+ATOM 8054 OD1 ASN D 190 -2.950 31.297 -10.942 1.00 32.32 O
+ATOM 8055 ND2 ASN D 190 -3.187 31.403 -8.709 1.00 27.61 N
+ATOM 8056 N GLN D 191 1.512 28.642 -9.839 1.00 25.42 N
+ATOM 8057 CA GLN D 191 2.946 28.407 -9.760 1.00 27.76 C
+ATOM 8058 C GLN D 191 3.398 27.670 -11.014 1.00 28.16 C
+ATOM 8059 O GLN D 191 4.569 27.721 -11.383 1.00 26.78 O
+ATOM 8060 CB GLN D 191 3.300 27.614 -8.499 1.00 27.81 C
+ATOM 8061 CG GLN D 191 3.317 28.497 -7.243 1.00 30.85 C
+ATOM 8062 CD GLN D 191 3.589 27.720 -5.965 1.00 32.13 C
+ATOM 8063 OE1 GLN D 191 4.241 26.679 -5.981 1.00 32.00 O
+ATOM 8064 NE2 GLN D 191 3.107 28.243 -4.844 1.00 32.77 N
+ATOM 8065 N VAL D 192 2.463 26.985 -11.670 1.00 28.44 N
+ATOM 8066 CA VAL D 192 2.787 26.291 -12.904 1.00 29.80 C
+ATOM 8067 C VAL D 192 2.905 27.383 -13.978 1.00 29.52 C
+ATOM 8068 O VAL D 192 3.793 27.342 -14.824 1.00 29.86 O
+ATOM 8069 CB VAL D 192 1.688 25.279 -13.292 1.00 31.56 C
+ATOM 8070 CG1 VAL D 192 2.096 24.525 -14.558 1.00 31.01 C
+ATOM 8071 CG2 VAL D 192 1.454 24.299 -12.142 1.00 27.75 C
+ATOM 8072 N VAL D 193 2.014 28.368 -13.917 1.00 29.39 N
+ATOM 8073 CA VAL D 193 2.033 29.492 -14.856 1.00 30.55 C
+ATOM 8074 C VAL D 193 3.375 30.206 -14.748 1.00 30.27 C
+ATOM 8075 O VAL D 193 4.005 30.546 -15.747 1.00 30.21 O
+ATOM 8076 CB VAL D 193 0.939 30.556 -14.516 1.00 30.89 C
+ATOM 8077 CG1 VAL D 193 1.183 31.840 -15.318 1.00 28.70 C
+ATOM 8078 CG2 VAL D 193 -0.440 30.009 -14.810 1.00 31.37 C
+ATOM 8079 N ALA D 194 3.799 30.426 -13.510 1.00 31.05 N
+ATOM 8080 CA ALA D 194 5.037 31.137 -13.223 1.00 30.03 C
+ATOM 8081 C ALA D 194 6.341 30.524 -13.748 1.00 30.23 C
+ATOM 8082 O ALA D 194 7.205 31.253 -14.237 1.00 30.20 O
+ATOM 8083 CB ALA D 194 5.146 31.363 -11.715 1.00 27.69 C
+ATOM 8084 N ILE D 195 6.500 29.203 -13.669 1.00 29.34 N
+ATOM 8085 CA ILE D 195 7.768 28.625 -14.104 1.00 29.32 C
+ATOM 8086 C ILE D 195 7.788 27.398 -15.004 1.00 29.39 C
+ATOM 8087 O ILE D 195 8.839 27.058 -15.528 1.00 28.96 O
+ATOM 8088 CB ILE D 195 8.676 28.291 -12.878 1.00 28.53 C
+ATOM 8089 CG1 ILE D 195 8.075 27.130 -12.076 1.00 29.67 C
+ATOM 8090 CG2 ILE D 195 8.861 29.537 -11.993 1.00 24.65 C
+ATOM 8091 CD1 ILE D 195 8.923 26.689 -10.903 0.00 29.20 C
+ATOM 8092 N ALA D 196 6.658 26.730 -15.193 1.00 27.92 N
+ATOM 8093 CA ALA D 196 6.660 25.521 -16.011 1.00 29.89 C
+ATOM 8094 C ALA D 196 6.223 25.692 -17.474 1.00 31.02 C
+ATOM 8095 O ALA D 196 5.120 26.171 -17.744 1.00 29.85 O
+ATOM 8096 CB ALA D 196 5.796 24.448 -15.333 1.00 25.40 C
+ATOM 8097 N ASN D 197 7.081 25.290 -18.413 1.00 29.98 N
+ATOM 8098 CA ASN D 197 6.722 25.378 -19.830 1.00 31.00 C
+ATOM 8099 C ASN D 197 5.907 24.144 -20.226 1.00 30.77 C
+ATOM 8100 O ASN D 197 5.237 24.131 -21.256 1.00 32.00 O
+ATOM 8101 CB ASN D 197 7.974 25.548 -20.724 1.00 32.07 C
+ATOM 8102 CG ASN D 197 8.908 24.350 -20.690 1.00 34.12 C
+ATOM 8103 OD1 ASN D 197 9.326 23.894 -19.626 1.00 34.36 O
+ATOM 8104 ND2 ASN D 197 9.254 23.845 -21.867 1.00 36.60 N
+ATOM 8105 N LYS D 198 5.941 23.111 -19.389 1.00 31.21 N
+ATOM 8106 CA LYS D 198 5.156 21.903 -19.644 1.00 30.74 C
+ATOM 8107 C LYS D 198 4.435 21.450 -18.380 1.00 31.57 C
+ATOM 8108 O LYS D 198 4.950 21.594 -17.268 1.00 30.29 O
+ATOM 8109 CB LYS D 198 6.047 20.781 -20.184 1.00 33.39 C
+ATOM 8110 CG LYS D 198 6.434 21.008 -21.632 1.00 36.74 C
+ATOM 8111 CD LYS D 198 7.359 19.953 -22.157 1.00 39.16 C
+ATOM 8112 CE LYS D 198 7.730 20.249 -23.612 1.00 40.69 C
+ATOM 8113 NZ LYS D 198 8.620 19.172 -24.148 1.00 45.71 N
+ATOM 8114 N THR D 199 3.229 20.916 -18.539 1.00 32.19 N
+ATOM 8115 CA THR D 199 2.484 20.473 -17.375 1.00 34.32 C
+ATOM 8116 C THR D 199 1.736 19.178 -17.605 1.00 34.37 C
+ATOM 8117 O THR D 199 1.289 18.880 -18.713 1.00 33.74 O
+ATOM 8118 CB THR D 199 1.479 21.569 -16.864 1.00 35.19 C
+ATOM 8119 OG1 THR D 199 0.141 21.214 -17.209 1.00 37.52 O
+ATOM 8120 CG2 THR D 199 1.781 22.906 -17.474 1.00 33.58 C
+ATOM 8121 N LEU D 200 1.620 18.408 -16.530 1.00 34.70 N
+ATOM 8122 CA LEU D 200 0.930 17.134 -16.546 1.00 35.49 C
+ATOM 8123 C LEU D 200 -0.146 17.230 -15.468 1.00 37.16 C
+ATOM 8124 O LEU D 200 0.170 17.303 -14.284 1.00 37.40 O
+ATOM 8125 CB LEU D 200 1.927 16.011 -16.233 1.00 35.96 C
+ATOM 8126 CG LEU D 200 1.555 14.519 -16.216 1.00 39.37 C
+ATOM 8127 CD1 LEU D 200 0.799 14.205 -14.963 1.00 42.11 C
+ATOM 8128 CD2 LEU D 200 0.735 14.143 -17.449 1.00 40.75 C
+ATOM 8129 N LEU D 201 -1.412 17.272 -15.887 1.00 37.92 N
+ATOM 8130 CA LEU D 201 -2.536 17.345 -14.958 1.00 39.77 C
+ATOM 8131 C LEU D 201 -2.901 15.925 -14.532 1.00 41.69 C
+ATOM 8132 O LEU D 201 -3.301 15.105 -15.356 1.00 41.05 O
+ATOM 8133 CB LEU D 201 -3.746 18.007 -15.625 1.00 37.18 C
+ATOM 8134 CG LEU D 201 -3.613 19.441 -16.141 1.00 40.03 C
+ATOM 8135 CD1 LEU D 201 -4.882 19.825 -16.900 1.00 37.27 C
+ATOM 8136 CD2 LEU D 201 -3.369 20.396 -14.968 1.00 38.18 C
+ATOM 8137 N LEU D 202 -2.757 15.634 -13.247 1.00 44.86 N
+ATOM 8138 CA LEU D 202 -3.063 14.305 -12.740 1.00 50.63 C
+ATOM 8139 C LEU D 202 -4.306 14.262 -11.877 1.00 54.29 C
+ATOM 8140 O LEU D 202 -4.452 15.022 -10.920 1.00 55.36 O
+ATOM 8141 CB LEU D 202 -1.890 13.742 -11.931 1.00 51.82 C
+ATOM 8142 CG LEU D 202 -0.937 12.785 -12.638 1.00 54.13 C
+ATOM 8143 CD1 LEU D 202 0.042 12.216 -11.627 1.00 54.97 C
+ATOM 8144 CD2 LEU D 202 -1.731 11.656 -13.288 1.00 57.25 C
+ATOM 8145 N ASN D 203 -5.195 13.349 -12.228 1.00 58.86 N
+ATOM 8146 CA ASN D 203 -6.436 13.142 -11.507 1.00 63.77 C
+ATOM 8147 C ASN D 203 -6.407 11.646 -11.237 1.00 65.60 C
+ATOM 8148 O ASN D 203 -5.656 10.920 -11.885 1.00 65.53 O
+ATOM 8149 CB ASN D 203 -7.622 13.480 -12.411 1.00 66.98 C
+ATOM 8150 CG ASN D 203 -8.872 13.791 -11.634 1.00 68.76 C
+ATOM 8151 OD1 ASN D 203 -9.142 13.175 -10.602 1.00 74.05 O
+ATOM 8152 ND2 ASN D 203 -9.653 14.746 -12.128 1.00 68.19 N
+ATOM 8153 N LYS D 204 -7.196 11.168 -10.286 1.00 68.90 N
+ATOM 8154 CA LYS D 204 -7.198 9.734 -10.036 1.00 71.65 C
+ATOM 8155 C LYS D 204 -8.025 9.088 -11.143 1.00 72.56 C
+ATOM 8156 O LYS D 204 -8.123 7.867 -11.235 1.00 73.49 O
+ATOM 8157 CB LYS D 204 -7.776 9.424 -8.651 1.00 72.10 C
+ATOM 8158 CG LYS D 204 -9.119 10.068 -8.359 1.00 74.74 C
+ATOM 8159 CD LYS D 204 -9.461 9.960 -6.877 1.00 76.20 C
+ATOM 8160 CE LYS D 204 -8.423 10.685 -6.026 1.00 77.81 C
+ATOM 8161 NZ LYS D 204 -8.732 10.647 -4.572 1.00 79.41 N
+ATOM 8162 N GLN D 205 -8.595 9.933 -11.998 1.00 73.82 N
+ATOM 8163 CA GLN D 205 -9.415 9.485 -13.118 1.00 75.24 C
+ATOM 8164 C GLN D 205 -8.635 9.591 -14.429 1.00 74.49 C
+ATOM 8165 O GLN D 205 -8.244 8.581 -15.023 1.00 75.43 O
+ATOM 8166 CB GLN D 205 -10.680 10.343 -13.219 1.00 77.90 C
+ATOM 8167 CG GLN D 205 -11.523 10.389 -11.952 1.00 81.56 C
+ATOM 8168 CD GLN D 205 -12.498 11.559 -11.939 1.00 82.97 C
+ATOM 8169 OE1 GLN D 205 -13.339 11.696 -12.830 1.00 84.20 O
+ATOM 8170 NE2 GLN D 205 -12.383 12.411 -10.925 1.00 83.38 N
+ATOM 8171 N ASN D 206 -8.409 10.825 -14.873 1.00 72.16 N
+ATOM 8172 CA ASN D 206 -7.692 11.072 -16.118 1.00 69.23 C
+ATOM 8173 C ASN D 206 -6.457 11.962 -15.961 1.00 65.88 C
+ATOM 8174 O ASN D 206 -6.019 12.261 -14.849 1.00 64.63 O
+ATOM 8175 CB ASN D 206 -8.644 11.687 -17.153 1.00 71.24 C
+ATOM 8176 CG ASN D 206 -9.973 12.116 -16.546 1.00 73.67 C
+ATOM 8177 OD1 ASN D 206 -10.014 12.906 -15.599 1.00 74.90 O
+ATOM 8178 ND2 ASN D 206 -11.068 11.599 -17.095 1.00 73.68 N
+ATOM 8179 N PHE D 207 -5.900 12.375 -17.093 1.00 61.99 N
+ATOM 8180 CA PHE D 207 -4.722 13.224 -17.107 1.00 58.90 C
+ATOM 8181 C PHE D 207 -4.570 13.886 -18.474 1.00 56.38 C
+ATOM 8182 O PHE D 207 -5.254 13.527 -19.427 1.00 55.25 O
+ATOM 8183 CB PHE D 207 -3.478 12.389 -16.795 1.00 59.01 C
+ATOM 8184 CG PHE D 207 -3.178 11.350 -17.831 1.00 59.71 C
+ATOM 8185 CD1 PHE D 207 -2.594 11.705 -19.043 1.00 59.76 C
+ATOM 8186 CD2 PHE D 207 -3.514 10.018 -17.614 1.00 60.33 C
+ATOM 8187 CE1 PHE D 207 -2.352 10.751 -20.026 1.00 59.53 C
+ATOM 8188 CE2 PHE D 207 -3.275 9.054 -18.594 1.00 59.79 C
+ATOM 8189 CZ PHE D 207 -2.694 9.424 -19.800 1.00 58.90 C
+ATOM 8190 N LYS D 208 -3.673 14.861 -18.554 1.00 54.31 N
+ATOM 8191 CA LYS D 208 -3.401 15.575 -19.795 1.00 53.01 C
+ATOM 8192 C LYS D 208 -1.984 16.114 -19.726 1.00 49.59 C
+ATOM 8193 O LYS D 208 -1.589 16.692 -18.716 1.00 46.46 O
+ATOM 8194 CB LYS D 208 -4.360 16.757 -19.992 1.00 55.77 C
+ATOM 8195 CG LYS D 208 -5.792 16.389 -20.295 1.00 60.72 C
+ATOM 8196 CD LYS D 208 -6.612 17.638 -20.602 1.00 65.33 C
+ATOM 8197 CE LYS D 208 -8.078 17.296 -20.850 1.00 68.00 C
+ATOM 8198 NZ LYS D 208 -8.244 16.325 -21.972 1.00 69.65 N
+ATOM 8199 N PHE D 209 -1.226 15.918 -20.801 1.00 46.79 N
+ATOM 8200 CA PHE D 209 0.145 16.404 -20.872 1.00 44.86 C
+ATOM 8201 C PHE D 209 0.266 17.380 -22.029 1.00 43.83 C
+ATOM 8202 O PHE D 209 -0.465 17.279 -23.010 1.00 44.11 O
+ATOM 8203 CB PHE D 209 1.127 15.253 -21.095 1.00 44.02 C
+ATOM 8204 CG PHE D 209 2.536 15.711 -21.329 1.00 44.36 C
+ATOM 8205 CD1 PHE D 209 3.301 16.218 -20.280 1.00 44.38 C
+ATOM 8206 CD2 PHE D 209 3.082 15.692 -22.607 1.00 43.78 C
+ATOM 8207 CE1 PHE D 209 4.585 16.703 -20.501 1.00 44.74 C
+ATOM 8208 CE2 PHE D 209 4.365 16.174 -22.842 1.00 45.02 C
+ATOM 8209 CZ PHE D 209 5.121 16.683 -21.786 1.00 44.98 C
+ATOM 8210 N GLY D 210 1.177 18.336 -21.907 1.00 42.11 N
+ATOM 8211 CA GLY D 210 1.365 19.287 -22.983 1.00 40.82 C
+ATOM 8212 C GLY D 210 1.993 20.577 -22.522 1.00 40.43 C
+ATOM 8213 O GLY D 210 2.373 20.709 -21.360 1.00 39.97 O
+ATOM 8214 N GLU D 211 2.109 21.535 -23.433 1.00 39.14 N
+ATOM 8215 CA GLU D 211 2.680 22.813 -23.073 1.00 42.31 C
+ATOM 8216 C GLU D 211 1.684 23.540 -22.180 1.00 42.48 C
+ATOM 8217 O GLU D 211 0.465 23.440 -22.366 1.00 40.98 O
+ATOM 8218 CB GLU D 211 3.005 23.629 -24.324 1.00 45.41 C
+ATOM 8219 CG GLU D 211 4.081 22.978 -25.188 1.00 53.26 C
+ATOM 8220 CD GLU D 211 4.651 23.922 -26.227 1.00 58.74 C
+ATOM 8221 OE1 GLU D 211 3.865 24.456 -27.040 1.00 60.66 O
+ATOM 8222 OE2 GLU D 211 5.887 24.130 -26.230 1.00 60.82 O
+ATOM 8223 N THR D 212 2.218 24.256 -21.198 1.00 42.22 N
+ATOM 8224 CA THR D 212 1.407 24.989 -20.237 1.00 41.18 C
+ATOM 8225 C THR D 212 0.420 25.956 -20.888 1.00 41.47 C
+ATOM 8226 O THR D 212 -0.724 26.073 -20.445 1.00 42.00 O
+ATOM 8227 CB THR D 212 2.319 25.739 -19.239 1.00 38.54 C
+ATOM 8228 OG1 THR D 212 3.208 24.795 -18.629 1.00 35.98 O
+ATOM 8229 CG2 THR D 212 1.501 26.419 -18.157 1.00 33.26 C
+ATOM 8230 N ARG D 213 0.851 26.639 -21.940 1.00 43.19 N
+ATOM 8231 CA ARG D 213 -0.027 27.575 -22.640 1.00 46.61 C
+ATOM 8232 C ARG D 213 -1.283 26.892 -23.184 1.00 44.92 C
+ATOM 8233 O ARG D 213 -2.326 27.521 -23.292 1.00 46.79 O
+ATOM 8234 CB ARG D 213 0.719 28.244 -23.801 1.00 52.41 C
+ATOM 8235 CG ARG D 213 1.743 29.286 -23.383 1.00 61.81 C
+ATOM 8236 CD ARG D 213 1.070 30.554 -22.840 1.00 69.55 C
+ATOM 8237 NE ARG D 213 0.296 31.264 -23.863 1.00 74.31 N
+ATOM 8238 CZ ARG D 213 -0.387 32.387 -23.645 1.00 75.91 C
+ATOM 8239 NH1 ARG D 213 -1.061 32.962 -24.638 1.00 75.59 N
+ATOM 8240 NH2 ARG D 213 -0.399 32.937 -22.436 1.00 76.20 N
+ATOM 8241 N ASN D 214 -1.186 25.609 -23.518 1.00 43.51 N
+ATOM 8242 CA ASN D 214 -2.330 24.876 -24.068 1.00 44.77 C
+ATOM 8243 C ASN D 214 -3.170 24.124 -23.040 1.00 45.67 C
+ATOM 8244 O ASN D 214 -4.388 24.056 -23.165 1.00 48.48 O
+ATOM 8245 CB ASN D 214 -1.858 23.857 -25.114 1.00 42.43 C
+ATOM 8246 CG ASN D 214 -1.082 24.492 -26.248 1.00 45.80 C
+ATOM 8247 OD1 ASN D 214 -0.196 23.860 -26.830 1.00 46.83 O
+ATOM 8248 ND2 ASN D 214 -1.414 25.739 -26.581 1.00 42.60 N
+ATOM 8249 N ILE D 215 -2.516 23.543 -22.040 1.00 44.76 N
+ATOM 8250 CA ILE D 215 -3.203 22.762 -21.023 1.00 43.82 C
+ATOM 8251 C ILE D 215 -3.849 23.523 -19.859 1.00 42.21 C
+ATOM 8252 O ILE D 215 -4.906 23.117 -19.379 1.00 41.46 O
+ATOM 8253 CB ILE D 215 -2.246 21.691 -20.443 1.00 46.33 C
+ATOM 8254 CG1 ILE D 215 -1.951 20.642 -21.508 1.00 47.60 C
+ATOM 8255 CG2 ILE D 215 -2.867 21.021 -19.221 1.00 50.26 C
+ATOM 8256 CD1 ILE D 215 -1.342 19.406 -20.940 0.00 47.18 C
+ATOM 8257 N LEU D 216 -3.224 24.606 -19.402 1.00 40.51 N
+ATOM 8258 CA LEU D 216 -3.761 25.380 -18.280 1.00 39.11 C
+ATOM 8259 C LEU D 216 -4.908 26.299 -18.657 1.00 39.34 C
+ATOM 8260 O LEU D 216 -4.695 27.475 -18.956 1.00 40.27 O
+ATOM 8261 CB LEU D 216 -2.674 26.230 -17.621 1.00 38.13 C
+ATOM 8262 CG LEU D 216 -1.793 25.642 -16.523 1.00 38.07 C
+ATOM 8263 CD1 LEU D 216 -1.155 26.796 -15.756 1.00 38.79 C
+ATOM 8264 CD2 LEU D 216 -2.615 24.805 -15.574 1.00 36.15 C
+ATOM 8265 N THR D 217 -6.125 25.766 -18.610 1.00 38.93 N
+ATOM 8266 CA THR D 217 -7.317 26.527 -18.941 1.00 38.09 C
+ATOM 8267 C THR D 217 -8.368 26.308 -17.862 1.00 39.70 C
+ATOM 8268 O THR D 217 -8.315 25.317 -17.122 1.00 38.18 O
+ATOM 8269 CB THR D 217 -7.918 26.064 -20.281 1.00 38.06 C
+ATOM 8270 OG1 THR D 217 -8.398 24.718 -20.143 1.00 38.12 O
+ATOM 8271 CG2 THR D 217 -6.867 26.119 -21.387 1.00 36.91 C
+ATOM 8272 N SER D 218 -9.322 27.232 -17.787 1.00 40.21 N
+ATOM 8273 CA SER D 218 -10.412 27.150 -16.821 1.00 42.36 C
+ATOM 8274 C SER D 218 -11.140 25.830 -16.967 1.00 41.67 C
+ATOM 8275 O SER D 218 -11.504 25.191 -15.975 1.00 42.12 O
+ATOM 8276 CB SER D 218 -11.417 28.283 -17.045 1.00 43.99 C
+ATOM 8277 OG SER D 218 -10.832 29.537 -16.776 1.00 49.44 O
+ATOM 8278 N GLU D 219 -11.362 25.433 -18.214 1.00 41.37 N
+ATOM 8279 CA GLU D 219 -12.062 24.191 -18.498 1.00 41.83 C
+ATOM 8280 C GLU D 219 -11.323 22.994 -17.895 1.00 38.85 C
+ATOM 8281 O GLU D 219 -11.901 22.229 -17.132 1.00 39.04 O
+ATOM 8282 CB GLU D 219 -12.236 24.024 -20.020 1.00 45.59 C
+ATOM 8283 CG GLU D 219 -12.968 22.746 -20.435 1.00 53.16 C
+ATOM 8284 CD GLU D 219 -13.351 22.711 -21.921 1.00 60.33 C
+ATOM 8285 OE1 GLU D 219 -13.817 21.644 -22.386 1.00 61.13 O
+ATOM 8286 OE2 GLU D 219 -13.198 23.742 -22.622 1.00 62.33 O
+ATOM 8287 N ASN D 220 -10.045 22.839 -18.227 1.00 37.55 N
+ATOM 8288 CA ASN D 220 -9.257 21.723 -17.706 1.00 35.95 C
+ATOM 8289 C ASN D 220 -9.109 21.743 -16.180 1.00 33.52 C
+ATOM 8290 O ASN D 220 -9.211 20.705 -15.530 1.00 32.37 O
+ATOM 8291 CB ASN D 220 -7.879 21.697 -18.378 1.00 37.37 C
+ATOM 8292 CG ASN D 220 -7.934 21.173 -19.819 1.00 38.87 C
+ATOM 8293 OD1 ASN D 220 -6.981 21.428 -20.592 1.00 36.59 O
+ATOM 8294 ND2 ASN D 220 -8.924 20.498 -20.176 1.00 39.70 N
+ATOM 8295 N LEU D 221 -8.898 22.920 -15.604 1.00 32.53 N
+ATOM 8296 CA LEU D 221 -8.749 23.013 -14.153 1.00 31.33 C
+ATOM 8297 C LEU D 221 -10.071 22.762 -13.442 1.00 30.86 C
+ATOM 8298 O LEU D 221 -10.106 22.099 -12.403 1.00 29.54 O
+ATOM 8299 CB LEU D 221 -8.173 24.373 -13.766 1.00 29.72 C
+ATOM 8300 CG LEU D 221 -6.755 24.555 -14.321 1.00 30.94 C
+ATOM 8301 CD1 LEU D 221 -6.153 25.870 -13.824 1.00 30.59 C
+ATOM 8302 CD2 LEU D 221 -5.894 23.364 -13.888 1.00 29.79 C
+ATOM 8303 N THR D 222 -11.159 23.284 -14.003 1.00 31.66 N
+ATOM 8304 CA THR D 222 -12.483 23.070 -13.418 1.00 31.38 C
+ATOM 8305 C THR D 222 -12.750 21.572 -13.394 1.00 32.95 C
+ATOM 8306 O THR D 222 -13.241 21.035 -12.403 1.00 33.59 O
+ATOM 8307 CB THR D 222 -13.601 23.736 -14.248 1.00 33.18 C
+ATOM 8308 OG1 THR D 222 -13.480 25.159 -14.165 1.00 35.84 O
+ATOM 8309 CG2 THR D 222 -14.979 23.312 -13.730 1.00 32.18 C
+ATOM 8310 N ALA D 223 -12.419 20.904 -14.496 1.00 32.71 N
+ATOM 8311 CA ALA D 223 -12.617 19.463 -14.603 1.00 35.07 C
+ATOM 8312 C ALA D 223 -11.664 18.712 -13.672 1.00 35.09 C
+ATOM 8313 O ALA D 223 -12.032 17.705 -13.077 1.00 38.44 O
+ATOM 8314 CB ALA D 223 -12.398 19.010 -16.055 1.00 31.91 C
+ATOM 8315 N LEU D 224 -10.436 19.204 -13.550 1.00 34.54 N
+ATOM 8316 CA LEU D 224 -9.444 18.563 -12.692 1.00 35.50 C
+ATOM 8317 C LEU D 224 -9.732 18.748 -11.199 1.00 35.72 C
+ATOM 8318 O LEU D 224 -9.579 17.818 -10.416 1.00 34.56 O
+ATOM 8319 CB LEU D 224 -8.040 19.106 -13.003 1.00 33.57 C
+ATOM 8320 CG LEU D 224 -6.929 18.603 -12.065 1.00 36.78 C
+ATOM 8321 CD1 LEU D 224 -6.713 17.104 -12.293 1.00 33.76 C
+ATOM 8322 CD2 LEU D 224 -5.632 19.378 -12.305 1.00 29.62 C
+ATOM 8323 N PHE D 225 -10.153 19.951 -10.814 1.00 36.70 N
+ATOM 8324 CA PHE D 225 -10.428 20.261 -9.412 1.00 36.58 C
+ATOM 8325 C PHE D 225 -11.861 20.006 -8.926 1.00 36.66 C
+ATOM 8326 O PHE D 225 -12.116 20.003 -7.718 1.00 32.28 O
+ATOM 8327 CB PHE D 225 -10.023 21.717 -9.126 1.00 36.96 C
+ATOM 8328 CG PHE D 225 -8.529 21.949 -9.164 1.00 37.87 C
+ATOM 8329 CD1 PHE D 225 -7.983 22.949 -9.955 1.00 38.13 C
+ATOM 8330 CD2 PHE D 225 -7.671 21.157 -8.410 1.00 42.59 C
+ATOM 8331 CE1 PHE D 225 -6.608 23.155 -9.999 1.00 40.54 C
+ATOM 8332 CE2 PHE D 225 -6.284 21.356 -8.445 1.00 43.50 C
+ATOM 8333 CZ PHE D 225 -5.754 22.354 -9.240 1.00 40.65 C
+ATOM 8334 N HIS D 226 -12.788 19.783 -9.857 1.00 37.06 N
+ATOM 8335 CA HIS D 226 -14.182 19.521 -9.500 1.00 40.13 C
+ATOM 8336 C HIS D 226 -14.800 20.737 -8.823 1.00 39.78 C
+ATOM 8337 O HIS D 226 -15.622 20.614 -7.923 1.00 41.88 O
+ATOM 8338 CB HIS D 226 -14.269 18.320 -8.558 1.00 41.11 C
+ATOM 8339 CG HIS D 226 -13.576 17.103 -9.076 1.00 45.61 C
+ATOM 8340 ND1 HIS D 226 -13.887 16.531 -10.291 1.00 49.46 N
+ATOM 8341 CD2 HIS D 226 -12.588 16.345 -8.544 1.00 47.34 C
+ATOM 8342 CE1 HIS D 226 -13.122 15.471 -10.486 1.00 49.90 C
+ATOM 8343 NE2 HIS D 226 -12.325 15.336 -9.440 1.00 50.65 N
+ATOM 8344 N LEU D 227 -14.391 21.913 -9.268 1.00 39.21 N
+ATOM 8345 CA LEU D 227 -14.878 23.162 -8.721 1.00 39.24 C
+ATOM 8346 C LEU D 227 -14.593 24.178 -9.816 1.00 38.31 C
+ATOM 8347 O LEU D 227 -13.544 24.121 -10.450 1.00 39.49 O
+ATOM 8348 CB LEU D 227 -14.089 23.507 -7.449 1.00 42.32 C
+ATOM 8349 CG LEU D 227 -14.414 24.800 -6.690 1.00 44.14 C
+ATOM 8350 CD1 LEU D 227 -15.840 24.737 -6.159 1.00 43.77 C
+ATOM 8351 CD2 LEU D 227 -13.434 24.989 -5.537 1.00 44.21 C
+ATOM 8352 N PRO D 228 -15.523 25.107 -10.073 1.00 38.52 N
+ATOM 8353 CA PRO D 228 -15.221 26.074 -11.130 1.00 37.57 C
+ATOM 8354 C PRO D 228 -13.948 26.859 -10.846 1.00 37.71 C
+ATOM 8355 O PRO D 228 -13.739 27.347 -9.739 1.00 39.34 O
+ATOM 8356 CB PRO D 228 -16.479 26.952 -11.180 1.00 36.51 C
+ATOM 8357 CG PRO D 228 -17.090 26.793 -9.817 1.00 38.87 C
+ATOM 8358 CD PRO D 228 -16.873 25.326 -9.524 1.00 40.24 C
+ATOM 8359 N MET D 229 -13.093 26.955 -11.858 1.00 39.16 N
+ATOM 8360 CA MET D 229 -11.831 27.666 -11.758 1.00 39.06 C
+ATOM 8361 C MET D 229 -11.851 28.868 -12.688 1.00 40.52 C
+ATOM 8362 O MET D 229 -11.966 28.720 -13.902 1.00 44.52 O
+ATOM 8363 CB MET D 229 -10.680 26.740 -12.141 1.00 37.11 C
+ATOM 8364 CG MET D 229 -10.485 25.571 -11.187 1.00 40.67 C
+ATOM 8365 SD MET D 229 -10.022 26.101 -9.515 1.00 40.59 S
+ATOM 8366 CE MET D 229 -8.282 26.428 -9.737 1.00 36.83 C
+ATOM 8367 N PHE D 230 -11.731 30.055 -12.110 1.00 39.17 N
+ATOM 8368 CA PHE D 230 -11.752 31.292 -12.864 1.00 37.40 C
+ATOM 8369 C PHE D 230 -10.367 31.663 -13.387 1.00 38.76 C
+ATOM 8370 O PHE D 230 -9.383 31.647 -12.643 1.00 37.91 O
+ATOM 8371 CB PHE D 230 -12.282 32.422 -11.973 1.00 37.06 C
+ATOM 8372 CG PHE D 230 -12.526 33.717 -12.702 1.00 36.18 C
+ATOM 8373 CD1 PHE D 230 -13.594 33.845 -13.585 1.00 35.72 C
+ATOM 8374 CD2 PHE D 230 -11.701 34.814 -12.492 1.00 35.96 C
+ATOM 8375 CE1 PHE D 230 -13.836 35.053 -14.244 1.00 36.53 C
+ATOM 8376 CE2 PHE D 230 -11.933 36.028 -13.149 1.00 35.60 C
+ATOM 8377 CZ PHE D 230 -13.002 36.146 -14.023 1.00 33.74 C
+ATOM 8378 N GLU D 231 -10.305 32.005 -14.670 1.00 38.37 N
+ATOM 8379 CA GLU D 231 -9.057 32.402 -15.308 1.00 40.86 C
+ATOM 8380 C GLU D 231 -9.134 33.880 -15.641 1.00 41.74 C
+ATOM 8381 O GLU D 231 -10.106 34.356 -16.223 1.00 41.72 O
+ATOM 8382 CB GLU D 231 -8.809 31.590 -16.580 1.00 40.44 C
+ATOM 8383 CG GLU D 231 -7.683 32.134 -17.453 1.00 44.52 C
+ATOM 8384 CD GLU D 231 -7.258 31.160 -18.552 1.00 47.09 C
+ATOM 8385 OE1 GLU D 231 -8.102 30.358 -19.019 1.00 49.30 O
+ATOM 8386 OE2 GLU D 231 -6.078 31.208 -18.955 1.00 48.15 O
+ATOM 8387 N GLN D 232 -8.093 34.606 -15.282 1.00 44.08 N
+ATOM 8388 CA GLN D 232 -8.088 36.026 -15.516 1.00 48.33 C
+ATOM 8389 C GLN D 232 -6.697 36.532 -15.829 1.00 50.57 C
+ATOM 8390 O GLN D 232 -5.712 36.050 -15.275 1.00 51.16 O
+ATOM 8391 CB GLN D 232 -8.640 36.716 -14.271 1.00 48.98 C
+ATOM 8392 CG GLN D 232 -8.515 38.222 -14.233 1.00 52.23 C
+ATOM 8393 CD GLN D 232 -9.145 38.797 -12.978 1.00 53.59 C
+ATOM 8394 OE1 GLN D 232 -8.801 38.402 -11.864 1.00 55.77 O
+ATOM 8395 NE2 GLN D 232 -10.076 39.724 -13.153 1.00 52.10 N
+ATOM 8396 N GLN D 233 -6.619 37.499 -16.733 1.00 52.80 N
+ATOM 8397 CA GLN D 233 -5.341 38.088 -17.084 1.00 56.64 C
+ATOM 8398 C GLN D 233 -5.161 39.280 -16.161 1.00 59.17 C
+ATOM 8399 O GLN D 233 -5.903 40.254 -16.241 1.00 60.63 O
+ATOM 8400 CB GLN D 233 -5.334 38.528 -18.548 1.00 55.74 C
+ATOM 8401 CG GLN D 233 -5.407 37.362 -19.515 1.00 57.31 C
+ATOM 8402 CD GLN D 233 -4.165 36.489 -19.456 1.00 59.60 C
+ATOM 8403 OE1 GLN D 233 -4.225 35.283 -19.703 1.00 59.97 O
+ATOM 8404 NE2 GLN D 233 -3.027 37.100 -19.140 1.00 59.42 N
+ATOM 8405 N ALA D 234 -4.192 39.178 -15.259 1.00 62.87 N
+ATOM 8406 CA ALA D 234 -3.911 40.245 -14.313 1.00 65.91 C
+ATOM 8407 C ALA D 234 -2.727 41.060 -14.809 1.00 68.57 C
+ATOM 8408 O ALA D 234 -1.881 40.558 -15.553 1.00 67.06 O
+ATOM 8409 CB ALA D 234 -3.606 39.656 -12.938 1.00 64.75 C
+ATOM 8410 N GLN D 235 -2.679 42.321 -14.402 1.00 73.56 N
+ATOM 8411 CA GLN D 235 -1.589 43.202 -14.791 1.00 78.37 C
+ATOM 8412 C GLN D 235 -0.994 43.883 -13.566 1.00 80.52 C
+ATOM 8413 O GLN D 235 -1.707 44.234 -12.624 1.00 81.61 O
+ATOM 8414 CB GLN D 235 -2.078 44.262 -15.782 1.00 80.56 C
+ATOM 8415 CG GLN D 235 -0.996 45.254 -16.197 1.00 83.98 C
+ATOM 8416 CD GLN D 235 -1.454 46.209 -17.285 1.00 86.51 C
+ATOM 8417 OE1 GLN D 235 -1.758 45.794 -18.406 1.00 87.26 O
+ATOM 8418 NE2 GLN D 235 -1.504 47.498 -16.958 1.00 87.67 N
+ATOM 8419 N TYR D 236 0.323 44.050 -13.581 1.00 83.02 N
+ATOM 8420 CA TYR D 236 1.031 44.696 -12.489 1.00 85.03 C
+ATOM 8421 C TYR D 236 2.057 45.645 -13.078 1.00 86.23 C
+ATOM 8422 O TYR D 236 3.155 45.232 -13.453 1.00 86.84 O
+ATOM 8423 CB TYR D 236 1.725 43.654 -11.605 1.00 85.95 C
+ATOM 8424 CG TYR D 236 2.491 44.239 -10.434 1.00 86.91 C
+ATOM 8425 CD1 TYR D 236 3.768 44.775 -10.604 1.00 86.39 C
+ATOM 8426 CD2 TYR D 236 1.933 44.262 -9.153 1.00 87.31 C
+ATOM 8427 CE1 TYR D 236 4.473 45.317 -9.528 1.00 87.38 C
+ATOM 8428 CE2 TYR D 236 2.627 44.803 -8.070 1.00 87.55 C
+ATOM 8429 CZ TYR D 236 3.897 45.329 -8.264 1.00 87.85 C
+ATOM 8430 OH TYR D 236 4.590 45.863 -7.195 1.00 87.31 O
+ATOM 8431 N LYS D 237 1.681 46.915 -13.173 1.00 87.45 N
+ATOM 8432 CA LYS D 237 2.561 47.943 -13.709 1.00 88.02 C
+ATOM 8433 C LYS D 237 3.262 47.482 -14.985 1.00 88.40 C
+ATOM 8434 O LYS D 237 4.454 47.169 -14.967 1.00 88.79 O
+ATOM 8435 CB LYS D 237 3.599 48.330 -12.651 1.00 88.54 C
+ATOM 8436 CG LYS D 237 2.981 48.742 -11.322 1.00 88.78 C
+ATOM 8437 CD LYS D 237 4.038 48.986 -10.260 1.00 89.04 C
+ATOM 8438 CE LYS D 237 3.398 49.291 -8.917 1.00 89.42 C
+ATOM 8439 NZ LYS D 237 4.417 49.487 -7.851 1.00 89.63 N
+ATOM 8440 N GLU D 238 2.501 47.438 -16.078 1.00 88.13 N
+ATOM 8441 CA GLU D 238 2.990 47.039 -17.398 1.00 88.21 C
+ATOM 8442 C GLU D 238 3.226 45.537 -17.545 1.00 87.05 C
+ATOM 8443 O GLU D 238 3.458 45.046 -18.651 1.00 87.73 O
+ATOM 8444 CB GLU D 238 4.274 47.809 -17.750 1.00 90.14 C
+ATOM 8445 CG GLU D 238 5.585 47.103 -17.400 1.00 92.18 C
+ATOM 8446 CD GLU D 238 6.106 46.233 -18.528 1.00 93.06 C
+ATOM 8447 OE1 GLU D 238 7.103 45.512 -18.306 1.00 93.82 O
+ATOM 8448 OE2 GLU D 238 5.527 46.277 -19.636 1.00 93.09 O
+ATOM 8449 N SER D 239 3.169 44.807 -16.437 1.00 84.78 N
+ATOM 8450 CA SER D 239 3.370 43.362 -16.482 1.00 82.03 C
+ATOM 8451 C SER D 239 2.026 42.637 -16.428 1.00 79.17 C
+ATOM 8452 O SER D 239 1.222 42.869 -15.527 1.00 78.77 O
+ATOM 8453 CB SER D 239 4.257 42.912 -15.318 1.00 82.49 C
+ATOM 8454 OG SER D 239 5.560 43.459 -15.434 1.00 84.05 O
+ATOM 8455 N PHE D 240 1.787 41.763 -17.401 1.00 75.27 N
+ATOM 8456 CA PHE D 240 0.537 41.015 -17.468 1.00 71.72 C
+ATOM 8457 C PHE D 240 0.780 39.508 -17.465 1.00 66.16 C
+ATOM 8458 O PHE D 240 1.671 39.009 -18.152 1.00 65.54 O
+ATOM 8459 CB PHE D 240 -0.259 41.430 -18.716 1.00 76.15 C
+ATOM 8460 CG PHE D 240 0.503 41.288 -20.012 1.00 81.13 C
+ATOM 8461 CD1 PHE D 240 1.736 41.917 -20.192 1.00 83.46 C
+ATOM 8462 CD2 PHE D 240 -0.029 40.545 -21.067 1.00 83.84 C
+ATOM 8463 CE1 PHE D 240 2.430 41.810 -21.404 1.00 84.83 C
+ATOM 8464 CE2 PHE D 240 0.656 40.430 -22.287 1.00 85.16 C
+ATOM 8465 CZ PHE D 240 1.886 41.064 -22.454 1.00 85.48 C
+ATOM 8466 N PHE D 241 -0.026 38.788 -16.689 1.00 59.54 N
+ATOM 8467 CA PHE D 241 0.113 37.341 -16.572 1.00 53.11 C
+ATOM 8468 C PHE D 241 -1.214 36.672 -16.239 1.00 49.53 C
+ATOM 8469 O PHE D 241 -2.089 37.285 -15.635 1.00 49.05 O
+ATOM 8470 CB PHE D 241 1.136 37.025 -15.485 1.00 50.64 C
+ATOM 8471 CG PHE D 241 0.811 37.636 -14.151 1.00 50.04 C
+ATOM 8472 CD1 PHE D 241 0.025 36.949 -13.226 1.00 49.64 C
+ATOM 8473 CD2 PHE D 241 1.295 38.898 -13.814 1.00 49.73 C
+ATOM 8474 CE1 PHE D 241 -0.271 37.508 -11.980 1.00 47.25 C
+ATOM 8475 CE2 PHE D 241 1.005 39.470 -12.573 1.00 50.15 C
+ATOM 8476 CZ PHE D 241 0.219 38.770 -11.651 1.00 50.43 C
+ATOM 8477 N THR D 242 -1.366 35.415 -16.638 1.00 46.11 N
+ATOM 8478 CA THR D 242 -2.597 34.697 -16.355 1.00 45.62 C
+ATOM 8479 C THR D 242 -2.630 34.214 -14.900 1.00 44.29 C
+ATOM 8480 O THR D 242 -1.612 33.812 -14.329 1.00 42.05 O
+ATOM 8481 CB THR D 242 -2.802 33.522 -17.339 1.00 45.25 C
+ATOM 8482 OG1 THR D 242 -3.562 32.489 -16.706 1.00 49.35 O
+ATOM 8483 CG2 THR D 242 -1.492 32.983 -17.806 1.00 49.82 C
+ATOM 8484 N HIS D 243 -3.815 34.287 -14.303 1.00 40.84 N
+ATOM 8485 CA HIS D 243 -4.009 33.914 -12.912 1.00 38.27 C
+ATOM 8486 C HIS D 243 -5.319 33.164 -12.714 1.00 36.21 C
+ATOM 8487 O HIS D 243 -6.348 33.546 -13.265 1.00 33.10 O
+ATOM 8488 CB HIS D 243 -4.011 35.172 -12.051 1.00 39.41 C
+ATOM 8489 CG HIS D 243 -4.194 34.902 -10.594 1.00 41.37 C
+ATOM 8490 ND1 HIS D 243 -3.187 34.396 -9.801 1.00 43.79 N
+ATOM 8491 CD2 HIS D 243 -5.272 35.049 -9.788 1.00 42.07 C
+ATOM 8492 CE1 HIS D 243 -3.637 34.244 -8.568 1.00 43.24 C
+ATOM 8493 NE2 HIS D 243 -4.899 34.633 -8.534 1.00 43.26 N
+ATOM 8494 N PHE D 244 -5.274 32.098 -11.922 1.00 34.59 N
+ATOM 8495 CA PHE D 244 -6.461 31.300 -11.659 1.00 32.74 C
+ATOM 8496 C PHE D 244 -6.912 31.460 -10.225 1.00 33.26 C
+ATOM 8497 O PHE D 244 -6.099 31.567 -9.311 1.00 32.63 O
+ATOM 8498 CB PHE D 244 -6.202 29.815 -11.925 1.00 31.80 C
+ATOM 8499 CG PHE D 244 -5.910 29.490 -13.366 1.00 34.72 C
+ATOM 8500 CD1 PHE D 244 -4.602 29.528 -13.855 1.00 35.03 C
+ATOM 8501 CD2 PHE D 244 -6.941 29.111 -14.232 1.00 34.01 C
+ATOM 8502 CE1 PHE D 244 -4.319 29.183 -15.191 1.00 34.20 C
+ATOM 8503 CE2 PHE D 244 -6.671 28.766 -15.566 1.00 34.94 C
+ATOM 8504 CZ PHE D 244 -5.355 28.801 -16.044 1.00 33.83 C
+ATOM 8505 N VAL D 245 -8.224 31.481 -10.033 1.00 33.57 N
+ATOM 8506 CA VAL D 245 -8.784 31.603 -8.703 1.00 33.85 C
+ATOM 8507 C VAL D 245 -9.933 30.610 -8.583 1.00 33.58 C
+ATOM 8508 O VAL D 245 -10.810 30.550 -9.447 1.00 30.69 O
+ATOM 8509 CB VAL D 245 -9.280 33.052 -8.429 1.00 34.83 C
+ATOM 8510 CG1 VAL D 245 -10.144 33.529 -9.559 1.00 39.48 C
+ATOM 8511 CG2 VAL D 245 -10.059 33.108 -7.118 1.00 34.46 C
+ATOM 8512 N PRO D 246 -9.917 29.785 -7.526 1.00 32.92 N
+ATOM 8513 CA PRO D 246 -10.989 28.808 -7.342 1.00 33.80 C
+ATOM 8514 C PRO D 246 -12.252 29.532 -6.918 1.00 34.02 C
+ATOM 8515 O PRO D 246 -12.230 30.318 -5.976 1.00 36.22 O
+ATOM 8516 CB PRO D 246 -10.435 27.870 -6.266 1.00 33.61 C
+ATOM 8517 CG PRO D 246 -9.515 28.734 -5.494 1.00 35.82 C
+ATOM 8518 CD PRO D 246 -8.843 29.596 -6.537 1.00 33.55 C
+ATOM 8519 N LEU D 247 -13.350 29.272 -7.618 1.00 33.39 N
+ATOM 8520 CA LEU D 247 -14.609 29.936 -7.315 1.00 35.00 C
+ATOM 8521 C LEU D 247 -15.476 29.273 -6.257 1.00 34.72 C
+ATOM 8522 O LEU D 247 -16.394 28.530 -6.573 1.00 37.92 O
+ATOM 8523 CB LEU D 247 -15.413 30.115 -8.604 1.00 35.47 C
+ATOM 8524 CG LEU D 247 -15.368 31.500 -9.265 1.00 38.54 C
+ATOM 8525 CD1 LEU D 247 -14.101 32.265 -8.882 1.00 38.14 C
+ATOM 8526 CD2 LEU D 247 -15.472 31.320 -10.760 1.00 38.54 C
+ATOM 8527 N TYR D 248 -15.187 29.545 -4.994 1.00 34.84 N
+ATOM 8528 CA TYR D 248 -15.991 28.989 -3.919 1.00 33.62 C
+ATOM 8529 C TYR D 248 -17.348 29.673 -3.970 1.00 33.90 C
+ATOM 8530 O TYR D 248 -17.443 30.860 -4.284 1.00 34.17 O
+ATOM 8531 CB TYR D 248 -15.371 29.282 -2.557 1.00 31.60 C
+ATOM 8532 CG TYR D 248 -13.934 28.885 -2.425 1.00 32.70 C
+ATOM 8533 CD1 TYR D 248 -12.942 29.850 -2.346 1.00 34.03 C
+ATOM 8534 CD2 TYR D 248 -13.560 27.546 -2.368 1.00 30.80 C
+ATOM 8535 CE1 TYR D 248 -11.615 29.500 -2.211 1.00 34.95 C
+ATOM 8536 CE2 TYR D 248 -12.228 27.183 -2.235 1.00 32.69 C
+ATOM 8537 CZ TYR D 248 -11.262 28.170 -2.156 1.00 34.16 C
+ATOM 8538 OH TYR D 248 -9.935 27.845 -2.017 1.00 39.10 O
+ATOM 8539 N LYS D 249 -18.394 28.930 -3.641 1.00 33.75 N
+ATOM 8540 CA LYS D 249 -19.727 29.489 -3.637 1.00 36.21 C
+ATOM 8541 C LYS D 249 -19.777 30.748 -2.770 1.00 37.03 C
+ATOM 8542 O LYS D 249 -20.387 31.748 -3.160 1.00 36.65 O
+ATOM 8543 CB LYS D 249 -20.719 28.451 -3.116 1.00 39.73 C
+ATOM 8544 CG LYS D 249 -20.736 27.184 -3.949 1.00 44.68 C
+ATOM 8545 CD LYS D 249 -21.815 26.218 -3.490 1.00 51.06 C
+ATOM 8546 CE LYS D 249 -21.876 25.001 -4.408 1.00 52.31 C
+ATOM 8547 NZ LYS D 249 -20.529 24.369 -4.532 1.00 54.43 N
+ATOM 8548 N THR D 250 -19.129 30.697 -1.606 1.00 33.84 N
+ATOM 8549 CA THR D 250 -19.110 31.826 -0.676 1.00 34.29 C
+ATOM 8550 C THR D 250 -18.292 33.003 -1.175 1.00 37.05 C
+ATOM 8551 O THR D 250 -18.432 34.117 -0.674 1.00 37.25 O
+ATOM 8552 CB THR D 250 -18.540 31.423 0.713 1.00 35.80 C
+ATOM 8553 OG1 THR D 250 -17.271 30.764 0.544 1.00 33.94 O
+ATOM 8554 CG2 THR D 250 -19.516 30.513 1.451 1.00 29.77 C
+ATOM 8555 N LEU D 251 -17.418 32.759 -2.145 1.00 40.24 N
+ATOM 8556 CA LEU D 251 -16.600 33.835 -2.690 1.00 42.82 C
+ATOM 8557 C LEU D 251 -17.497 34.675 -3.595 1.00 44.38 C
+ATOM 8558 O LEU D 251 -17.336 35.889 -3.697 1.00 45.10 O
+ATOM 8559 CB LEU D 251 -15.439 33.274 -3.509 1.00 42.83 C
+ATOM 8560 CG LEU D 251 -14.065 33.937 -3.366 1.00 44.69 C
+ATOM 8561 CD1 LEU D 251 -13.219 33.572 -4.584 1.00 42.15 C
+ATOM 8562 CD2 LEU D 251 -14.200 35.440 -3.257 1.00 43.11 C
+ATOM 8563 N LEU D 252 -18.444 34.013 -4.250 1.00 45.51 N
+ATOM 8564 CA LEU D 252 -19.373 34.690 -5.143 1.00 48.06 C
+ATOM 8565 C LEU D 252 -20.510 35.287 -4.330 1.00 50.50 C
+ATOM 8566 O LEU D 252 -20.364 35.350 -3.091 0.00 50.33 O
+ATOM 8567 CB LEU D 252 -19.927 33.705 -6.177 1.00 46.91 C
+ATOM 8568 CG LEU D 252 -18.861 33.013 -7.034 1.00 47.34 C
+ATOM 8569 CD1 LEU D 252 -19.518 32.057 -8.005 1.00 45.58 C
+ATOM 8570 CD2 LEU D 252 -18.039 34.059 -7.779 1.00 47.92 C
+TER 8571 LEU D 252
+HETATM 8572 O HOH A 338 19.551 -16.452 58.274 1.00 71.35 O
+HETATM 8573 O HOH A 339 4.779 -15.972 12.301 1.00 57.80 O
+HETATM 8574 O HOH A 340 -11.723 -11.785 14.136 1.00 64.36 O
+HETATM 8575 O HOH A 341 -12.888 -5.204 15.106 1.00 63.41 O
+HETATM 8576 O HOH A 342 1.982 -2.892 14.187 1.00 79.88 O
+HETATM 8577 O HOH A 343 -16.447 -4.917 15.083 1.00 61.20 O
+HETATM 8578 O HOH A 344 -18.197 -3.463 16.377 1.00 67.02 O
+HETATM 8579 O HOH A 345 0.923 -3.946 16.469 1.00 62.26 O
+HETATM 8580 O HOH A 346 -3.431 -20.756 18.611 1.00 75.54 O
+HETATM 8581 O HOH A 347 -8.702 15.637 19.437 1.00 21.99 O
+HETATM 8582 O HOH A 348 5.960 -22.949 20.450 1.00 71.70 O
+HETATM 8583 O HOH A 349 -6.203 -17.844 21.585 1.00 52.55 O
+HETATM 8584 O HOH A 350 -18.020 -16.383 21.007 1.00 74.58 O
+HETATM 8585 O HOH A 351 -4.050 20.338 21.257 1.00 48.05 O
+HETATM 8586 O HOH A 352 0.887 15.559 21.937 1.00 71.32 O
+HETATM 8587 O HOH A 353 -9.960 -16.785 23.994 1.00 62.52 O
+HETATM 8588 O HOH A 354 6.797 1.235 23.375 1.00 61.24 O
+HETATM 8589 O HOH A 355 8.072 -3.508 25.257 1.00 69.78 O
+HETATM 8590 O HOH A 356 4.842 12.545 24.920 1.00 60.76 O
+HETATM 8591 O HOH A 357 2.181 13.476 25.582 1.00 53.14 O
+HETATM 8592 O HOH A 358 -28.069 -13.647 27.016 1.00 66.81 O
+HETATM 8593 O HOH A 359 -21.456 -1.771 28.424 1.00 63.80 O
+HETATM 8594 O HOH A 360 10.713 1.610 27.640 1.00 63.57 O
+HETATM 8595 O HOH A 361 -3.826 9.899 27.515 1.00 43.66 O
+HETATM 8596 O HOH A 362 2.381 -7.977 28.920 1.00 51.30 O
+HETATM 8597 O HOH A 363 -13.577 -32.855 28.606 1.00 67.24 O
+HETATM 8598 O HOH A 364 -21.191 -4.602 30.048 1.00 75.04 O
+HETATM 8599 O HOH A 365 -15.354 23.100 30.000 1.00 71.07 O
+HETATM 8600 O HOH A 366 1.272 -8.898 31.009 1.00 43.05 O
+HETATM 8601 O HOH A 367 10.184 -30.307 31.743 1.00 62.95 O
+HETATM 8602 O HOH A 368 14.062 -0.422 32.383 1.00 71.94 O
+HETATM 8603 O HOH A 369 -10.754 20.983 31.568 1.00 66.88 O
+HETATM 8604 O HOH A 370 -14.317 -44.647 35.378 1.00 77.96 O
+HETATM 8605 O HOH A 371 -11.766 -43.218 31.700 1.00 84.45 O
+HETATM 8606 O HOH A 372 -17.808 -8.245 32.769 1.00 55.88 O
+HETATM 8607 O HOH A 373 0.974 16.754 33.643 1.00 78.84 O
+HETATM 8608 O HOH A 374 -5.324 18.094 32.719 1.00 55.97 O
+HETATM 8609 O HOH A 375 7.177 -9.606 33.324 1.00 77.27 O
+HETATM 8610 O HOH A 376 8.099 18.977 36.471 1.00 79.76 O
+HETATM 8611 O HOH A 377 -18.376 -14.830 35.607 1.00 58.88 O
+HETATM 8612 O HOH A 378 -14.773 -10.980 34.364 1.00 54.42 O
+HETATM 8613 O HOH A 379 -19.880 -1.341 34.222 1.00 81.03 O
+HETATM 8614 O HOH A 380 0.967 -21.634 37.397 1.00 47.85 O
+HETATM 8615 O HOH A 381 -5.430 18.322 37.676 1.00 75.45 O
+HETATM 8616 O HOH A 382 -16.363 -7.800 37.892 1.00 64.98 O
+HETATM 8617 O HOH A 383 -2.995 -30.750 38.766 1.00 49.96 O
+HETATM 8618 O HOH A 384 -14.846 -14.784 39.449 1.00 64.21 O
+HETATM 8619 O HOH A 385 -4.956 -28.422 40.560 1.00 63.75 O
+HETATM 8620 O HOH A 386 -17.502 4.482 41.113 1.00 63.59 O
+HETATM 8621 O HOH A 387 -4.902 12.606 40.748 1.00 53.23 O
+HETATM 8622 O HOH A 388 -4.815 -43.172 40.766 1.00 81.74 O
+HETATM 8623 O HOH A 389 33.884 -14.101 41.701 1.00 57.05 O
+HETATM 8624 O HOH A 390 -19.832 5.507 41.158 1.00 66.71 O
+HETATM 8625 O HOH A 391 -5.820 10.102 41.646 1.00 75.40 O
+HETATM 8626 O HOH A 392 -21.248 -46.144 35.565 1.00 78.04 O
+HETATM 8627 O HOH A 393 -14.964 6.092 42.743 1.00 60.54 O
+HETATM 8628 O HOH A 394 -1.938 -17.686 43.500 1.00 45.48 O
+HETATM 8629 O HOH A 395 14.355 4.103 43.989 1.00 55.28 O
+HETATM 8630 O HOH A 396 -14.133 -14.928 44.441 1.00 64.30 O
+HETATM 8631 O HOH A 397 -16.773 -20.045 48.005 1.00 65.14 O
+HETATM 8632 O HOH A 398 14.449 1.504 47.550 1.00 60.90 O
+HETATM 8633 O HOH A 399 7.925 11.778 49.691 1.00 90.48 O
+HETATM 8634 O HOH A 400 -8.607 -1.806 49.680 1.00 79.95 O
+HETATM 8635 O HOH A 401 24.373 -3.227 50.817 1.00 71.91 O
+HETATM 8636 O HOH A 402 -12.542 -20.095 53.281 1.00 65.62 O
+HETATM 8637 O HOH A 403 -6.890 -21.710 51.752 1.00 62.58 O
+HETATM 8638 O HOH A 404 -1.377 -19.202 52.142 1.00 61.89 O
+HETATM 8639 O HOH A 405 21.192 -5.804 52.802 1.00 62.29 O
+HETATM 8640 O HOH A 406 -10.542 -19.305 54.798 1.00 62.93 O
+HETATM 8641 O HOH A 407 -9.806 -26.338 54.615 1.00 70.63 O
+HETATM 8642 O HOH A 408 -18.883 -30.759 53.615 1.00 62.35 O
+HETATM 8643 O HOH A 409 -7.398 -14.352 56.509 1.00 77.47 O
+HETATM 8644 O HOH A 410 4.832 -6.973 58.028 1.00 80.49 O
+HETATM 8645 O HOH A 411 -7.281 -17.207 59.509 1.00 68.30 O
+HETATM 8646 O HOH A 412 20.700 -12.402 56.727 1.00 84.54 O
+HETATM 8647 O HOH A 413 14.955 -7.610 58.713 1.00 68.50 O
+HETATM 8648 O HOH A 414 5.716 -16.551 14.749 1.00 65.63 O
+HETATM 8649 O HOH A 415 -6.301 -17.029 18.997 1.00 66.84 O
+HETATM 8650 O HOH A 416 -1.207 -28.335 24.426 1.00 67.73 O
+HETATM 8651 O HOH A 417 -28.506 -15.653 25.357 1.00 86.68 O
+HETATM 8652 O HOH A 418 14.387 -3.230 33.209 1.00 57.39 O
+HETATM 8653 O HOH A 419 -2.481 -42.212 39.795 1.00 73.95 O
+HETATM 8654 O HOH A 420 -3.668 17.860 39.706 1.00 78.06 O
+HETATM 8655 O HOH A 421 -20.981 -26.231 43.304 1.00 62.14 O
+HETATM 8656 O HOH A 422 -18.097 -19.797 45.574 1.00 74.78 O
+HETATM 8657 O HOH A 423 -10.377 2.224 50.107 1.00 64.55 O
+HETATM 8658 O HOH A 424 15.703 -1.082 50.530 1.00 66.10 O
+HETATM 8659 O HOH A 425 2.604 -9.361 59.501 1.00 58.87 O
+HETATM 8660 O HOH A 426 10.709 -6.790 27.618 1.00 79.75 O
+HETATM 8661 O HOH A 427 10.598 17.259 32.855 1.00 62.23 O
+HETATM 8662 O HOH A 428 8.228 -12.952 33.829 1.00 75.13 O
+HETATM 8663 O HOH A 429 -21.830 -34.753 38.531 1.00 62.44 O
+HETATM 8664 O HOH A 430 -8.230 18.542 41.058 1.00 81.42 O
+HETATM 8665 O HOH A 431 -12.252 -49.341 41.844 1.00 97.72 O
+HETATM 8666 O HOH A 432 -0.233 -13.784 3.082 1.00 67.02 O
+HETATM 8667 O HOH A 433 -9.662 -8.162 9.657 1.00 82.36 O
+HETATM 8668 O HOH A 434 -11.182 -13.194 16.521 1.00 64.89 O
+HETATM 8669 O HOH A 435 5.386 2.336 17.732 1.00 77.81 O
+HETATM 8670 O HOH A 436 -6.896 18.689 20.042 1.00 39.41 O
+HETATM 8671 O HOH A 437 1.805 17.076 31.173 1.00 79.18 O
+HETATM 8672 O HOH A 438 9.318 -7.465 36.095 1.00 71.50 O
+HETATM 8673 O HOH A 439 -2.689 -44.610 38.739 1.00 71.04 O
+HETATM 8674 O HOH A 440 -9.397 -41.190 39.452 1.00 80.96 O
+HETATM 8675 O HOH A 441 -23.740 -33.504 39.996 1.00 61.41 O
+HETATM 8676 O HOH A 442 -19.210 -18.606 39.485 1.00 71.90 O
+HETATM 8677 O HOH A 443 -2.972 -46.475 41.069 1.00 71.19 O
+HETATM 8678 O HOH A 444 -22.985 -24.146 41.649 1.00 68.90 O
+HETATM 8679 O HOH A 445 -8.584 -43.182 43.659 1.00 54.22 O
+HETATM 8680 O HOH A 446 -22.715 -33.387 45.479 1.00 67.99 O
+HETATM 8681 O HOH A 447 2.346 -16.292 45.443 1.00 66.87 O
+HETATM 8682 O HOH A 448 -19.633 -9.771 45.669 1.00 66.59 O
+HETATM 8683 O HOH A 449 22.315 0.108 46.677 1.00 62.13 O
+HETATM 8684 O HOH A 450 -15.385 6.815 46.520 1.00 68.89 O
+HETATM 8685 O HOH A 451 10.275 -22.415 48.702 1.00 75.91 O
+HETATM 8686 O HOH A 452 8.270 -18.235 49.112 1.00 81.16 O
+HETATM 8687 O HOH A 453 -17.295 -11.942 48.010 1.00 77.19 O
+HETATM 8688 O HOH A 454 7.336 8.502 48.162 1.00 76.47 O
+HETATM 8689 O HOH A 455 4.141 15.134 49.554 1.00 81.28 O
+HETATM 8690 O HOH A 456 4.603 13.179 51.308 1.00 90.00 O
+HETATM 8691 O HOH A 457 -16.026 -29.604 51.300 1.00 63.10 O
+HETATM 8692 O HOH A 458 -8.936 -25.300 51.684 1.00 57.98 O
+HETATM 8693 O HOH A 459 17.237 -2.511 52.894 1.00 70.43 O
+HETATM 8694 O HOH A 460 -4.971 -10.281 54.176 1.00 78.48 O
+HETATM 8695 O HOH A 461 14.926 -18.770 56.538 1.00 69.53 O
+HETATM 8696 O HOH A 462 4.309 -9.088 61.523 1.00 71.02 O
+HETATM 8697 O HOH A 463 -4.586 -19.792 15.151 1.00 83.73 O
+HETATM 8698 O HOH A 464 2.606 17.015 16.788 1.00 70.88 O
+HETATM 8699 O HOH A 465 -19.243 -4.047 19.350 1.00 70.63 O
+HETATM 8700 O HOH A 466 -29.833 -18.010 24.438 1.00 78.44 O
+HETATM 8701 O HOH A 467 5.899 -8.834 28.621 1.00 62.83 O
+HETATM 8702 O HOH A 468 -5.876 19.426 28.215 1.00 51.47 O
+HETATM 8703 O HOH A 469 5.842 18.277 30.559 1.00 63.03 O
+HETATM 8704 O HOH A 470 10.191 -9.212 32.653 1.00 68.34 O
+HETATM 8705 O HOH A 471 -21.146 -17.183 36.302 1.00 86.53 O
+HETATM 8706 O HOH A 472 -19.388 -13.059 34.261 1.00 72.71 O
+HETATM 8707 O HOH A 473 13.210 -12.276 36.139 1.00 77.62 O
+HETATM 8708 O HOH A 474 -16.768 -19.404 37.235 1.00 69.24 O
+HETATM 8709 O HOH A 475 13.654 -15.924 37.868 1.00 45.52 O
+HETATM 8710 O HOH A 476 0.235 4.715 46.844 1.00 74.93 O
+HETATM 8711 O HOH A 477 -23.054 -32.958 49.435 1.00 72.74 O
+HETATM 8712 O HOH A 478 -2.080 9.066 49.119 1.00 86.95 O
+HETATM 8713 O HOH A 479 -7.438 -11.225 53.420 1.00 68.27 O
+HETATM 8714 O HOH C 254 -21.362 37.065 -18.538 1.00 69.03 O
+HETATM 8715 O HOH C 255 5.135 37.613 -18.199 1.00 85.58 O
+HETATM 8716 O HOH C 256 -18.356 44.622 -18.526 1.00 77.04 O
+HETATM 8717 O HOH C 257 -17.970 35.311 -16.797 1.00 60.30 O
+HETATM 8718 O HOH C 258 -14.627 34.469 -17.649 1.00 80.60 O
+HETATM 8719 O HOH C 259 3.625 34.820 -17.082 1.00 62.34 O
+HETATM 8720 O HOH C 260 -26.468 35.642 -14.942 1.00 66.12 O
+HETATM 8721 O HOH C 261 -10.948 44.475 -13.053 1.00 87.17 O
+HETATM 8722 O HOH C 262 -5.806 45.834 -10.739 1.00 74.44 O
+HETATM 8723 O HOH C 263 -8.687 44.790 -10.080 1.00 44.14 O
+HETATM 8724 O HOH C 264 15.950 36.471 -8.282 1.00 56.26 O
+HETATM 8725 O HOH C 265 0.113 34.174 -7.920 1.00 29.52 O
+HETATM 8726 O HOH C 266 -6.618 35.230 -6.188 1.00 27.36 O
+HETATM 8727 O HOH C 267 -0.063 30.248 -5.833 1.00 38.52 O
+HETATM 8728 O HOH C 268 -17.771 21.661 -3.394 1.00 38.63 O
+HETATM 8729 O HOH C 269 -3.720 50.149 -3.184 1.00 70.65 O
+HETATM 8730 O HOH C 270 -7.564 30.517 -2.177 1.00 31.61 O
+HETATM 8731 O HOH C 271 -0.955 31.462 -3.017 1.00 55.56 O
+HETATM 8732 O HOH C 272 -1.908 33.499 -1.515 1.00 38.40 O
+HETATM 8733 O HOH C 273 0.942 47.478 -1.845 1.00 50.88 O
+HETATM 8734 O HOH C 274 -6.106 32.935 -1.003 1.00 32.19 O
+HETATM 8735 O HOH C 275 6.938 43.315 -1.325 1.00 51.13 O
+HETATM 8736 O HOH C 276 -6.644 46.665 -1.084 1.00 37.63 O
+HETATM 8737 O HOH C 277 -14.687 13.602 0.231 1.00 44.00 O
+HETATM 8738 O HOH C 278 -19.359 15.419 -0.829 1.00 58.78 O
+HETATM 8739 O HOH C 279 -17.922 28.096 -0.244 1.00 24.08 O
+HETATM 8740 O HOH C 280 -3.527 48.730 0.047 1.00 48.60 O
+HETATM 8741 O HOH C 281 -19.003 8.094 1.219 1.00 48.01 O
+HETATM 8742 O HOH C 282 -10.098 16.269 0.906 1.00 26.56 O
+HETATM 8743 O HOH C 283 -19.185 12.510 1.723 1.00 56.65 O
+HETATM 8744 O HOH C 284 -16.623 15.652 1.691 1.00 60.27 O
+HETATM 8745 O HOH C 285 -0.751 31.974 1.515 1.00 44.02 O
+HETATM 8746 O HOH C 286 -2.056 24.039 2.639 1.00 57.62 O
+HETATM 8747 O HOH C 287 3.078 47.144 2.599 1.00 34.71 O
+HETATM 8748 O HOH C 288 6.080 34.927 3.295 1.00 32.03 O
+HETATM 8749 O HOH C 289 10.041 41.658 3.245 1.00 78.15 O
+HETATM 8750 O HOH C 290 2.669 51.241 3.211 1.00 64.27 O
+HETATM 8751 O HOH C 291 -28.728 19.853 3.996 1.00 86.59 O
+HETATM 8752 O HOH C 292 -18.725 39.138 -4.151 1.00 39.79 O
+HETATM 8753 O HOH C 293 -27.448 23.375 5.393 1.00 55.01 O
+HETATM 8754 O HOH C 294 -0.949 17.724 5.905 1.00 66.02 O
+HETATM 8755 O HOH C 295 -2.056 21.516 6.133 1.00 53.69 O
+HETATM 8756 O HOH C 296 -14.013 -0.559 -0.311 1.00 73.33 O
+HETATM 8757 O HOH C 297 -28.693 20.927 6.575 1.00 66.08 O
+HETATM 8758 O HOH C 298 -8.135 27.041 7.220 1.00 45.67 O
+HETATM 8759 O HOH C 299 11.180 37.702 7.128 1.00 62.20 O
+HETATM 8760 O HOH C 300 -5.619 48.471 8.083 1.00 35.20 O
+HETATM 8761 O HOH C 301 -3.425 49.231 8.884 1.00 58.22 O
+HETATM 8762 O HOH C 302 6.534 21.017 16.712 1.00 68.25 O
+HETATM 8763 O HOH C 303 -22.101 39.678 9.153 1.00 45.64 O
+HETATM 8764 O HOH C 304 -3.833 12.735 10.416 1.00 71.25 O
+HETATM 8765 O HOH C 305 -20.720 36.901 10.010 1.00 56.00 O
+HETATM 8766 O HOH C 306 -7.996 13.348 10.643 1.00 23.59 O
+HETATM 8767 O HOH C 307 -11.950 47.997 11.526 1.00 30.50 O
+HETATM 8768 O HOH C 308 -9.642 48.682 11.779 1.00 61.60 O
+HETATM 8769 O HOH C 309 -2.340 8.974 11.914 1.00 75.21 O
+HETATM 8770 O HOH C 310 -9.997 22.600 11.999 1.00 26.15 O
+HETATM 8771 O HOH C 311 -32.189 14.310 12.961 1.00 72.26 O
+HETATM 8772 O HOH C 312 -30.870 32.814 11.443 1.00 65.92 O
+HETATM 8773 O HOH C 313 1.149 46.579 13.145 1.00 81.29 O
+HETATM 8774 O HOH C 314 -6.897 8.152 13.699 1.00 46.90 O
+HETATM 8775 O HOH C 315 -13.039 47.389 14.616 1.00 75.75 O
+HETATM 8776 O HOH C 316 -19.844 44.965 -15.848 1.00 50.44 O
+HETATM 8777 O HOH C 317 -9.830 46.872 15.868 1.00 76.94 O
+HETATM 8778 O HOH C 318 -3.575 -0.855 16.801 1.00 67.78 O
+HETATM 8779 O HOH C 319 -30.384 27.102 15.890 1.00 73.53 O
+HETATM 8780 O HOH C 320 8.018 44.916 16.349 1.00 80.68 O
+HETATM 8781 O HOH C 321 -8.014 -0.833 16.864 1.00 40.59 O
+HETATM 8782 O HOH C 322 -15.687 0.765 16.863 1.00 57.94 O
+HETATM 8783 O HOH C 323 0.728 10.367 15.917 1.00 71.44 O
+HETATM 8784 O HOH C 324 -4.979 13.311 17.315 1.00 41.29 O
+HETATM 8785 O HOH C 325 -13.778 18.623 17.253 1.00 30.81 O
+HETATM 8786 O HOH C 326 -27.581 19.673 17.486 1.00 66.23 O
+HETATM 8787 O HOH C 327 -2.531 24.239 16.566 1.00 62.47 O
+HETATM 8788 O HOH C 328 -32.871 20.245 18.578 1.00 74.34 O
+HETATM 8789 O HOH C 329 -26.903 38.038 17.890 1.00 54.39 O
+HETATM 8790 O HOH C 330 4.658 28.977 23.524 1.00 66.88 O
+HETATM 8791 O HOH C 331 4.041 47.245 19.149 1.00 77.20 O
+HETATM 8792 O HOH C 332 -28.420 17.994 25.277 1.00 87.20 O
+HETATM 8793 O HOH C 333 -23.980 3.717 25.999 1.00 46.52 O
+HETATM 8794 O HOH C 334 -16.315 24.527 26.908 1.00 61.99 O
+HETATM 8795 O HOH C 335 4.520 24.159 26.729 1.00 61.57 O
+HETATM 8796 O HOH C 336 -22.517 28.973 28.394 1.00 77.78 O
+HETATM 8797 O HOH C 337 -27.191 15.913 30.076 1.00 71.02 O
+HETATM 8798 O HOH C 338 -22.739 20.985 30.885 1.00 73.17 O
+HETATM 8799 O HOH C 339 -14.493 33.368 30.734 1.00 46.94 O
+HETATM 8800 O HOH C 340 -25.023 10.389 31.826 1.00 56.69 O
+HETATM 8801 O HOH C 341 -27.275 13.697 31.976 1.00 66.75 O
+HETATM 8802 O HOH C 342 -7.762 34.805 31.039 1.00 60.94 O
+HETATM 8803 O HOH C 343 -14.360 34.244 34.152 1.00 83.02 O
+HETATM 8804 O HOH C 344 -20.364 10.376 37.990 1.00 53.54 O
+HETATM 8805 O HOH C 345 -4.566 43.791 31.818 1.00 48.36 O
+HETATM 8806 O HOH C 346 -15.429 37.783 -17.098 1.00 73.83 O
+HETATM 8807 O HOH C 347 -2.103 51.663 -6.256 1.00 73.04 O
+HETATM 8808 O HOH C 348 -4.429 34.475 -2.643 1.00 26.56 O
+HETATM 8809 O HOH C 349 -20.106 24.745 -1.258 1.00 49.88 O
+HETATM 8810 O HOH C 350 -1.940 51.809 -1.338 1.00 67.74 O
+HETATM 8811 O HOH C 351 -19.728 5.053 -0.152 1.00 70.25 O
+HETATM 8812 O HOH C 352 -5.676 17.776 -1.053 1.00 44.54 O
+HETATM 8813 O HOH C 353 2.985 48.143 0.340 1.00 45.14 O
+HETATM 8814 O HOH C 354 7.145 47.240 0.844 1.00 70.10 O
+HETATM 8815 O HOH C 355 -8.471 12.308 1.394 1.00 44.61 O
+HETATM 8816 O HOH C 356 6.390 51.067 2.685 1.00 71.52 O
+HETATM 8817 O HOH C 357 -2.171 50.672 12.020 1.00 96.78 O
+HETATM 8818 O HOH C 358 8.603 42.302 11.009 1.00 76.79 O
+HETATM 8819 O HOH C 359 -12.458 51.468 15.881 1.00 83.23 O
+HETATM 8820 O HOH C 360 -22.480 -0.948 17.619 1.00 63.66 O
+HETATM 8821 O HOH C 361 -31.008 26.548 18.441 1.00 77.24 O
+HETATM 8822 O HOH C 362 10.830 23.171 25.453 1.00 75.12 O
+HETATM 8823 O HOH C 363 -23.912 15.881 32.931 1.00 77.54 O
+HETATM 8824 O HOH C 364 -23.899 18.491 33.335 1.00 77.60 O
+HETATM 8825 O HOH C 365 -13.154 31.748 35.772 1.00101.60 O
+HETATM 8826 O HOH C 366 -23.323 17.694 36.205 1.00 95.92 O
+HETATM 8827 O HOH C 367 -21.700 2.164 37.643 1.00 59.47 O
+HETATM 8828 O HOH C 368 -14.866 13.631 39.339 1.00 61.53 O
+HETATM 8829 O HOH C 369 -31.345 22.430 4.293 1.00 74.24 O
+HETATM 8830 O HOH C 370 -7.112 11.800 6.394 1.00 68.36 O
+HETATM 8831 O HOH C 371 -6.891 21.240 6.846 1.00 39.39 O
+HETATM 8832 O HOH C 372 -23.480 34.800 -7.115 1.00 47.72 O
+HETATM 8833 O HOH C 373 -30.356 32.576 8.238 1.00 66.33 O
+HETATM 8834 O HOH C 374 -5.422 52.128 11.397 1.00 68.53 O
+HETATM 8835 O HOH C 375 -34.152 10.808 11.596 1.00 62.04 O
+HETATM 8836 O HOH C 376 -27.292 21.622 14.319 1.00 58.84 O
+HETATM 8837 O HOH C 377 -4.929 21.370 15.658 1.00 47.95 O
+HETATM 8838 O HOH C 378 -31.809 20.394 15.644 1.00100.97 O
+HETATM 8839 O HOH C 379 -28.645 22.157 17.749 1.00 77.49 O
+HETATM 8840 O HOH C 380 -5.182 47.110 19.476 1.00 69.47 O
+HETATM 8841 O HOH C 381 -14.349 29.063 28.060 1.00 61.49 O
+HETATM 8842 O HOH C 382 -20.124 29.862 29.551 1.00 69.25 O
+HETATM 8843 O HOH C 383 13.228 46.530 -9.688 1.00 78.62 O
+HETATM 8844 O HOH C 384 -21.054 9.543 0.057 1.00124.16 O
+HETATM 8845 O HOH C 385 -27.622 13.670 -0.949 1.00 82.18 O
+HETATM 8846 O HOH C 386 4.269 35.767 7.480 1.00 47.93 O
+HETATM 8847 O HOH C 387 -31.698 23.431 10.683 1.00 65.00 O
+HETATM 8848 O HOH C 388 2.659 21.358 17.026 1.00 71.71 O
+HETATM 8849 O HOH C 389 -31.805 23.847 14.705 1.00 91.52 O
+HETATM 8850 O HOH C 390 13.284 23.497 24.353 1.00 85.22 O
+HETATM 8851 O HOH C 391 -35.158 16.403 25.343 1.00 72.99 O
+HETATM 8852 O HOH C 392 -23.554 30.703 29.951 1.00 90.80 O
+HETATM 8853 O HOH C 393 -25.242 13.396 33.615 1.00 78.60 O
+HETATM 8854 O HOH C 394 -29.518 14.901 32.717 1.00 82.68 O
+HETATM 8855 O HOH C 395 -25.906 15.999 35.382 1.00 81.24 O
+HETATM 8856 O HOH C 396 2.367 33.332 27.520 1.00 36.76 O
+HETATM 8857 O HOH C 397 -20.954 34.469 -19.029 1.00 70.41 O
+HETATM 8858 O HOH C 398 0.021 52.404 -4.799 1.00 88.57 O
+HETATM 8859 O HOH C 399 1.527 48.964 -4.235 1.00 55.80 O
+HETATM 8860 O HOH C 400 -16.775 6.855 1.121 1.00 86.24 O
+HETATM 8861 O HOH C 401 12.643 48.173 1.109 1.00 78.59 O
+HETATM 8862 O HOH C 402 1.371 31.356 3.243 1.00 46.32 O
+HETATM 8863 O HOH C 403 -16.106 40.437 -2.965 1.00 49.45 O
+HETATM 8864 O HOH C 404 -21.026 17.530 4.129 1.00 55.27 O
+HETATM 8865 O HOH C 405 -8.605 -1.394 7.080 1.00 78.89 O
+HETATM 8866 O HOH C 406 5.487 47.165 7.173 1.00 62.49 O
+HETATM 8867 O HOH C 407 -36.371 10.664 7.160 1.00 84.93 O
+HETATM 8868 O HOH C 408 -6.112 55.117 -8.713 1.00 61.22 O
+HETATM 8869 O HOH C 409 -21.954 -2.984 9.526 1.00 77.29 O
+HETATM 8870 O HOH C 410 8.137 45.705 9.997 1.00 80.12 O
+HETATM 8871 O HOH C 411 -30.032 21.474 13.226 1.00 71.58 O
+HETATM 8872 O HOH C 412 -22.522 39.003 14.025 1.00 54.53 O
+HETATM 8873 O HOH C 413 12.374 44.044 12.625 1.00 80.50 O
+HETATM 8874 O HOH C 414 -17.242 0.037 14.692 1.00 55.16 O
+HETATM 8875 O HOH C 415 -35.267 29.195 14.451 1.00 82.42 O
+HETATM 8876 O HOH C 416 1.309 28.743 15.291 1.00 46.62 O
+HETATM 8877 O HOH C 417 3.668 7.790 16.090 1.00 80.64 O
+HETATM 8878 O HOH C 418 -32.967 24.801 12.528 1.00 84.33 O
+HETATM 8879 O HOH C 419 -33.268 10.146 21.762 1.00 67.92 O
+HETATM 8880 O HOH C 420 -29.981 16.259 28.726 1.00 85.38 O
+HETATM 8881 O HOH C 421 4.126 31.041 38.008 1.00 61.78 O
+HETATM 8882 O HOH C 422 -12.694 11.519 42.964 1.00 78.83 O
+HETATM 8883 O HOH C 423 6.925 47.186 14.739 1.00 72.44 O
+HETATM 8884 O HOH B 338 49.345 23.009 22.413 1.00 67.14 O
+HETATM 8885 O HOH B 339 9.353 -2.345 -4.758 1.00 72.56 O
+HETATM 8886 O HOH B 340 26.001 5.349 -3.302 1.00 42.05 O
+HETATM 8887 O HOH B 341 18.644 -6.942 -1.377 1.00 55.88 O
+HETATM 8888 O HOH B 342 10.706 11.305 0.538 1.00 51.60 O
+HETATM 8889 O HOH B 343 22.501 -8.546 2.403 1.00 62.60 O
+HETATM 8890 O HOH B 344 28.320 -4.253 1.570 1.00 53.34 O
+HETATM 8891 O HOH B 345 16.096 -1.260 1.334 1.00 70.89 O
+HETATM 8892 O HOH B 346 26.509 -7.279 2.600 1.00 78.11 O
+HETATM 8893 O HOH B 347 27.102 -2.002 2.236 1.00 56.60 O
+HETATM 8894 O HOH B 348 14.332 2.777 2.360 1.00 65.17 O
+HETATM 8895 O HOH B 349 25.330 -8.759 4.832 1.00 60.88 O
+HETATM 8896 O HOH B 350 12.312 3.995 5.223 1.00 77.28 O
+HETATM 8897 O HOH B 351 3.294 -1.447 8.087 1.00 80.37 O
+HETATM 8898 O HOH B 352 10.735 1.854 8.171 1.00 46.52 O
+HETATM 8899 O HOH B 353 18.026 2.913 8.316 1.00 38.52 O
+HETATM 8900 O HOH B 354 10.923 4.559 9.366 1.00 60.50 O
+HETATM 8901 O HOH B 355 9.222 1.309 10.558 1.00 55.00 O
+HETATM 8902 O HOH B 356 37.614 10.371 9.821 1.00 54.72 O
+HETATM 8903 O HOH B 357 35.373 7.501 11.821 1.00 40.30 O
+HETATM 8904 O HOH B 358 14.098 -21.067 17.507 1.00 76.07 O
+HETATM 8905 O HOH B 359 33.113 -19.754 17.414 1.00 64.81 O
+HETATM 8906 O HOH B 360 30.187 20.013 17.011 1.00 62.82 O
+HETATM 8907 O HOH B 361 38.312 -15.172 18.337 1.00 61.94 O
+HETATM 8908 O HOH B 362 44.745 -14.848 18.348 1.00 66.24 O
+HETATM 8909 O HOH B 363 39.383 4.957 17.827 1.00 58.70 O
+HETATM 8910 O HOH B 364 37.252 -21.604 19.730 1.00 70.01 O
+HETATM 8911 O HOH B 365 13.228 10.341 17.685 1.00 72.60 O
+HETATM 8912 O HOH B 366 20.233 12.596 19.431 1.00 48.01 O
+HETATM 8913 O HOH B 367 35.246 -24.587 20.143 1.00 77.97 O
+HETATM 8914 O HOH B 368 12.123 9.368 20.028 1.00 54.16 O
+HETATM 8915 O HOH B 369 21.555 12.034 21.625 1.00 49.91 O
+HETATM 8916 O HOH B 370 41.656 -21.476 21.343 1.00 72.78 O
+HETATM 8917 O HOH B 371 17.722 13.499 20.430 1.00 84.84 O
+HETATM 8918 O HOH B 372 39.459 2.226 22.544 1.00 47.67 O
+HETATM 8919 O HOH B 373 21.013 8.653 23.367 1.00 51.51 O
+HETATM 8920 O HOH B 374 30.322 21.088 22.971 1.00 60.34 O
+HETATM 8921 O HOH B 375 44.084 3.319 21.482 1.00 71.94 O
+HETATM 8922 O HOH B 376 43.386 23.902 24.438 1.00 75.26 O
+HETATM 8923 O HOH B 377 49.979 -15.444 25.387 1.00 72.43 O
+HETATM 8924 O HOH B 378 50.310 -11.301 26.980 1.00 63.94 O
+HETATM 8925 O HOH B 379 15.787 -6.801 26.083 1.00 80.66 O
+HETATM 8926 O HOH B 380 24.604 -1.817 26.870 1.00 27.07 O
+HETATM 8927 O HOH B 381 14.858 0.468 26.371 1.00 70.21 O
+HETATM 8928 O HOH B 382 38.410 -28.875 28.645 1.00 77.72 O
+HETATM 8929 O HOH B 383 19.113 -9.723 28.390 1.00 77.35 O
+HETATM 8930 O HOH B 384 17.736 -13.939 29.578 1.00 59.77 O
+HETATM 8931 O HOH B 385 37.975 -24.915 29.733 1.00 75.50 O
+HETATM 8932 O HOH B 386 32.375 -15.816 30.105 1.00 54.78 O
+HETATM 8933 O HOH B 387 33.458 8.923 30.613 1.00 42.99 O
+HETATM 8934 O HOH B 388 16.955 -14.313 34.108 1.00 74.72 O
+HETATM 8935 O HOH B 389 17.464 -3.069 33.243 1.00 48.01 O
+HETATM 8936 O HOH B 390 25.866 2.631 32.767 1.00 37.84 O
+HETATM 8937 O HOH B 391 15.740 -30.956 38.978 1.00 71.18 O
+HETATM 8938 O HOH B 392 30.430 -23.449 38.043 1.00 84.31 O
+HETATM 8939 O HOH B 393 40.031 -9.648 38.201 1.00 67.76 O
+HETATM 8940 O HOH B 394 17.161 9.818 39.646 1.00 59.59 O
+HETATM 8941 O HOH B 395 17.854 -29.497 43.156 1.00 60.39 O
+HETATM 8942 O HOH B 396 23.496 6.842 41.793 1.00 64.32 O
+HETATM 8943 O HOH B 397 30.519 7.126 43.494 1.00 66.62 O
+HETATM 8944 O HOH B 398 32.622 -5.109 43.893 1.00 58.34 O
+HETATM 8945 O HOH B 399 26.468 3.135 43.597 1.00 64.92 O
+HETATM 8946 O HOH B 400 39.149 5.591 44.122 1.00 65.96 O
+HETATM 8947 O HOH B 401 45.893 -11.289 48.807 1.00 93.66 O
+HETATM 8948 O HOH B 402 35.203 4.752 48.082 1.00 66.72 O
+HETATM 8949 O HOH B 403 31.194 2.487 50.978 1.00 64.77 O
+HETATM 8950 O HOH B 404 30.438 -5.398 0.471 1.00 71.84 O
+HETATM 8951 O HOH B 405 29.181 -6.751 2.276 1.00 80.25 O
+HETATM 8952 O HOH B 406 14.197 -2.993 2.729 1.00 76.00 O
+HETATM 8953 O HOH B 407 10.753 11.940 3.206 1.00 42.85 O
+HETATM 8954 O HOH B 408 14.431 4.770 4.084 1.00 52.58 O
+HETATM 8955 O HOH B 409 20.987 -26.339 11.945 1.00 74.98 O
+HETATM 8956 O HOH B 410 40.121 6.182 14.009 1.00 74.53 O
+HETATM 8957 O HOH B 411 47.167 -15.383 16.726 1.00 68.85 O
+HETATM 8958 O HOH B 412 40.060 0.002 16.120 1.00 48.38 O
+HETATM 8959 O HOH B 413 37.751 -27.029 17.377 1.00 78.28 O
+HETATM 8960 O HOH B 414 36.207 -15.596 16.836 1.00 66.01 O
+HETATM 8961 O HOH B 415 14.369 -19.433 19.728 1.00 74.52 O
+HETATM 8962 O HOH B 416 50.307 -15.764 17.766 1.00 72.43 O
+HETATM 8963 O HOH B 417 40.417 -0.323 18.653 1.00 61.21 O
+HETATM 8964 O HOH B 418 39.287 3.580 20.212 1.00 51.27 O
+HETATM 8965 O HOH B 419 9.955 7.592 20.708 1.00 73.06 O
+HETATM 8966 O HOH B 420 30.987 -27.247 22.146 1.00 71.31 O
+HETATM 8967 O HOH B 421 17.061 18.490 21.445 1.00 70.25 O
+HETATM 8968 O HOH B 422 12.309 -4.083 21.005 1.00 69.39 O
+HETATM 8969 O HOH B 423 47.386 0.359 23.470 1.00 83.22 O
+HETATM 8970 O HOH B 424 50.000 -14.454 27.754 1.00 59.11 O
+HETATM 8971 O HOH B 425 16.358 -4.896 28.071 1.00 83.31 O
+HETATM 8972 O HOH B 426 37.551 16.361 26.876 1.00 63.06 O
+HETATM 8973 O HOH B 427 15.666 -8.957 29.176 1.00 91.56 O
+HETATM 8974 O HOH B 428 18.767 -33.278 33.436 1.00 88.61 O
+HETATM 8975 O HOH B 429 32.836 -14.384 32.154 1.00 53.71 O
+HETATM 8976 O HOH B 430 28.953 13.186 32.692 1.00 59.52 O
+HETATM 8977 O HOH B 431 28.406 -26.381 34.096 1.00 79.43 O
+HETATM 8978 O HOH B 432 15.466 24.246 35.001 1.00 66.45 O
+HETATM 8979 O HOH B 433 15.933 -32.846 36.039 1.00 90.75 O
+HETATM 8980 O HOH B 434 11.982 -30.715 36.441 1.00 69.27 O
+HETATM 8981 O HOH B 435 33.463 -24.639 37.480 1.00 72.55 O
+HETATM 8982 O HOH B 436 20.934 6.151 43.057 1.00 72.97 O
+HETATM 8983 O HOH B 437 30.955 -22.438 46.354 1.00 68.77 O
+HETATM 8984 O HOH B 438 9.282 3.685 6.074 1.00 76.71 O
+HETATM 8985 O HOH B 439 10.516 6.040 6.092 1.00 77.20 O
+HETATM 8986 O HOH B 440 35.850 23.429 14.874 1.00 56.37 O
+HETATM 8987 O HOH B 441 11.898 -19.840 15.699 1.00 68.13 O
+HETATM 8988 O HOH B 442 39.546 25.089 18.043 1.00 86.01 O
+HETATM 8989 O HOH B 443 50.295 -14.792 30.483 1.00 84.67 O
+HETATM 8990 O HOH B 444 25.848 -7.110 27.278 1.00 42.99 O
+HETATM 8991 O HOH B 445 51.532 -7.697 27.760 1.00 89.28 O
+HETATM 8992 O HOH B 446 48.733 -2.076 28.424 1.00 81.65 O
+HETATM 8993 O HOH B 447 30.828 14.141 28.409 1.00 62.23 O
+HETATM 8994 O HOH B 448 43.901 -17.657 30.821 1.00 68.07 O
+HETATM 8995 O HOH B 449 26.703 15.510 32.260 1.00 67.83 O
+HETATM 8996 O HOH B 450 40.175 -13.757 40.510 1.00 64.68 O
+HETATM 8997 O HOH B 451 31.277 -7.686 -0.975 1.00 81.37 O
+HETATM 8998 O HOH B 452 18.277 -1.408 -0.650 1.00 57.24 O
+HETATM 8999 O HOH B 453 46.982 -3.836 16.742 1.00 73.24 O
+HETATM 9000 O HOH B 454 44.372 2.216 18.276 1.00 68.21 O
+HETATM 9001 O HOH B 455 49.035 0.903 18.051 1.00 80.72 O
+HETATM 9002 O HOH B 456 12.005 1.800 20.533 1.00 70.76 O
+HETATM 9003 O HOH B 457 13.429 18.745 21.438 1.00 81.09 O
+HETATM 9004 O HOH B 458 19.090 -12.565 31.857 1.00 64.90 O
+HETATM 9005 O HOH B 459 31.285 -25.103 35.487 1.00 79.58 O
+HETATM 9006 O HOH B 460 27.446 -34.504 37.027 1.00 79.98 O
+HETATM 9007 O HOH B 461 34.940 -22.432 37.019 1.00 72.39 O
+HETATM 9008 O HOH B 462 24.024 10.364 38.045 1.00 68.50 O
+HETATM 9009 O HOH B 463 29.735 -18.394 40.321 1.00 75.49 O
+HETATM 9010 O HOH B 464 32.857 9.199 42.766 1.00 86.90 O
+HETATM 9011 O HOH B 465 21.065 9.117 43.419 1.00 75.58 O
+HETATM 9012 O HOH B 466 44.830 9.116 42.689 1.00 66.80 O
+HETATM 9013 O HOH B 467 24.215 8.356 44.039 1.00 74.04 O
+HETATM 9014 O HOH B 468 42.041 4.215 48.727 1.00 82.65 O
+HETATM 9015 O HOH B 469 42.395 8.747 47.954 1.00 69.19 O
+HETATM 9016 O HOH B 470 37.889 8.210 53.162 1.00 75.62 O
+HETATM 9017 O HOH B 471 29.561 -24.777 44.703 1.00 76.67 O
+HETATM 9018 O HOH B 472 33.000 -24.318 47.815 1.00 71.81 O
+HETATM 9019 O HOH B 473 10.668 -1.445 -2.745 1.00 84.29 O
+HETATM 9020 O HOH B 474 18.760 -7.855 1.095 1.00 67.01 O
+HETATM 9021 O HOH B 475 27.221 -10.195 1.257 1.00 80.80 O
+HETATM 9022 O HOH B 476 32.478 -11.324 2.202 1.00 69.68 O
+HETATM 9023 O HOH B 477 43.210 -3.189 11.330 1.00 61.53 O
+HETATM 9024 O HOH B 478 20.065 -25.766 15.015 1.00 90.94 O
+HETATM 9025 O HOH B 479 36.955 -14.146 12.660 1.00 72.12 O
+HETATM 9026 O HOH B 480 24.374 -21.020 13.786 1.00 73.07 O
+HETATM 9027 O HOH B 481 39.705 24.310 15.185 1.00 84.00 O
+HETATM 9028 O HOH B 482 11.033 -21.948 14.410 1.00 76.30 O
+HETATM 9029 O HOH B 483 22.278 -26.661 16.587 1.00 73.24 O
+HETATM 9030 O HOH B 484 38.613 -24.343 15.714 1.00 86.89 O
+HETATM 9031 O HOH B 485 21.818 -23.536 16.316 1.00 85.44 O
+HETATM 9032 O HOH B 486 23.674 7.182 15.664 1.00 32.21 O
+HETATM 9033 O HOH B 487 42.793 -23.481 20.097 1.00 75.14 O
+HETATM 9034 O HOH B 488 44.771 0.061 21.296 1.00 88.45 O
+HETATM 9035 O HOH B 489 42.593 -0.179 19.778 1.00 60.78 O
+HETATM 9036 O HOH B 490 31.929 23.182 19.224 1.00 76.50 O
+HETATM 9037 O HOH B 491 47.090 -0.340 19.456 1.00 81.70 O
+HETATM 9038 O HOH B 492 47.253 -7.995 20.711 1.00 71.17 O
+HETATM 9039 O HOH B 493 46.067 1.362 27.215 1.00 62.13 O
+HETATM 9040 O HOH B 494 44.901 -23.946 25.297 1.00 80.41 O
+HETATM 9041 O HOH B 495 28.702 24.849 25.535 1.00 74.63 O
+HETATM 9042 O HOH B 496 41.525 -26.840 28.366 1.00 88.66 O
+HETATM 9043 O HOH B 497 19.666 -1.763 28.706 1.00 57.30 O
+HETATM 9044 O HOH B 498 18.299 -14.555 36.418 1.00 60.63 O
+HETATM 9045 O HOH B 499 31.090 7.537 36.636 1.00 71.93 O
+HETATM 9046 O HOH D 254 6.581 16.085 -27.660 1.00 68.98 O
+HETATM 9047 O HOH D 255 8.940 20.557 -27.161 1.00 45.52 O
+HETATM 9048 O HOH D 256 0.377 20.863 -26.139 1.00 35.99 O
+HETATM 9049 O HOH D 257 5.279 13.789 -25.232 1.00 73.75 O
+HETATM 9050 O HOH D 258 8.071 24.900 -24.396 1.00 46.52 O
+HETATM 9051 O HOH D 259 -6.603 20.551 -23.707 1.00 53.17 O
+HETATM 9052 O HOH D 260 17.641 22.175 -24.816 1.00 91.25 O
+HETATM 9053 O HOH D 261 12.860 25.679 -22.821 1.00 71.39 O
+HETATM 9054 O HOH D 262 -2.450 13.808 -22.733 1.00 45.52 O
+HETATM 9055 O HOH D 263 4.063 26.434 -22.517 1.00 50.72 O
+HETATM 9056 O HOH D 264 -2.732 34.406 -22.412 1.00 67.29 O
+HETATM 9057 O HOH D 265 20.325 22.002 -24.454 1.00 59.90 O
+HETATM 9058 O HOH D 266 11.776 27.384 -20.969 1.00 59.94 O
+HETATM 9059 O HOH D 267 -8.668 18.004 -17.090 1.00 54.96 O
+HETATM 9060 O HOH D 268 1.140 33.972 -18.458 1.00 47.66 O
+HETATM 9061 O HOH D 269 -9.045 38.703 -18.285 1.00 49.50 O
+HETATM 9062 O HOH D 270 7.349 34.732 -17.866 1.00 77.15 O
+HETATM 9063 O HOH D 271 26.073 25.780 -17.187 1.00 70.07 O
+HETATM 9064 O HOH D 272 -14.723 30.661 -16.169 1.00 71.66 O
+HETATM 9065 O HOH D 273 5.484 33.011 -16.660 1.00 56.05 O
+HETATM 9066 O HOH D 274 25.097 22.399 -13.477 1.00 69.94 O
+HETATM 9067 O HOH D 275 18.431 35.280 -16.301 1.00 64.66 O
+HETATM 9068 O HOH D 276 15.067 33.296 -11.720 1.00 34.41 O
+HETATM 9069 O HOH D 277 24.449 24.901 -9.969 1.00 57.01 O
+HETATM 9070 O HOH D 278 13.218 35.316 -10.701 1.00 49.89 O
+HETATM 9071 O HOH D 279 27.755 20.763 -8.998 1.00 56.04 O
+HETATM 9072 O HOH D 280 33.260 14.893 -8.547 1.00 40.58 O
+HETATM 9073 O HOH D 281 19.421 30.997 -8.448 1.00 42.84 O
+HETATM 9074 O HOH D 282 29.763 5.010 -7.687 1.00 59.83 O
+HETATM 9075 O HOH D 283 44.267 14.547 -4.427 1.00 79.97 O
+HETATM 9076 O HOH D 284 -2.218 14.117 -8.208 1.00 32.95 O
+HETATM 9077 O HOH D 285 -5.391 28.847 -8.036 1.00 52.88 O
+HETATM 9078 O HOH D 286 38.152 3.500 -7.379 1.00 78.39 O
+HETATM 9079 O HOH D 287 -19.067 23.415 -6.917 1.00 67.48 O
+HETATM 9080 O HOH D 288 20.605 31.270 -6.004 1.00 36.99 O
+HETATM 9081 O HOH D 289 -5.903 32.453 -6.767 1.00 49.81 O
+HETATM 9082 O HOH D 290 -1.291 32.239 -6.165 1.00 28.65 O
+HETATM 9083 O HOH D 291 12.488 35.395 -5.913 1.00 34.63 O
+HETATM 9084 O HOH D 292 -0.144 10.063 -5.253 1.00 51.34 O
+HETATM 9085 O HOH D 293 38.042 12.632 -5.702 1.00 65.09 O
+HETATM 9086 O HOH D 294 -11.415 19.228 -5.392 1.00 36.29 O
+HETATM 9087 O HOH D 295 -22.348 30.632 -5.165 1.00 52.50 O
+HETATM 9088 O HOH D 296 25.827 11.203 -4.999 1.00 49.59 O
+HETATM 9089 O HOH D 297 1.826 22.999 -4.470 1.00 37.53 O
+HETATM 9090 O HOH D 298 5.152 22.670 -4.745 1.00 38.47 O
+HETATM 9091 O HOH D 299 7.534 12.126 -4.301 1.00 73.89 O
+HETATM 9092 O HOH D 300 -5.674 21.367 -3.888 1.00 38.68 O
+HETATM 9093 O HOH D 301 35.353 11.062 -3.065 1.00 30.35 O
+HETATM 9094 O HOH D 302 10.785 19.216 -2.890 1.00 23.72 O
+HETATM 9095 O HOH D 303 19.739 34.021 -3.030 1.00 53.04 O
+HETATM 9096 O HOH D 304 13.454 37.253 -1.971 1.00 40.94 O
+HETATM 9097 O HOH D 305 -0.435 44.238 -19.936 1.00 71.00 O
+HETATM 9098 O HOH D 306 -1.697 3.682 -1.798 1.00 77.81 O
+HETATM 9099 O HOH D 307 17.749 16.251 -1.603 1.00 22.19 O
+HETATM 9100 O HOH D 308 7.582 -1.296 -0.673 1.00 88.26 O
+HETATM 9101 O HOH D 309 20.369 36.007 -1.151 1.00 70.72 O
+HETATM 9102 O HOH D 310 -4.154 9.051 -0.349 1.00 64.01 O
+HETATM 9103 O HOH D 311 -1.863 10.438 0.085 1.00 78.93 O
+HETATM 9104 O HOH D 312 41.137 14.687 0.540 1.00 45.94 O
+HETATM 9105 O HOH D 313 17.756 32.590 0.151 1.00 36.24 O
+HETATM 9106 O HOH D 314 17.180 34.796 -1.219 1.00 58.79 O
+HETATM 9107 O HOH D 315 26.128 35.126 0.000 1.00 47.32 O
+HETATM 9108 O HOH D 316 6.965 22.206 0.959 1.00 42.12 O
+HETATM 9109 O HOH D 317 -0.337 24.418 0.438 1.00 57.91 O
+HETATM 9110 O HOH D 318 39.046 0.595 1.925 1.00 61.80 O
+HETATM 9111 O HOH D 319 15.963 12.296 2.733 1.00 17.15 O
+HETATM 9112 O HOH D 320 9.388 21.882 2.188 1.00 33.85 O
+HETATM 9113 O HOH D 321 16.356 32.157 2.300 1.00 51.06 O
+HETATM 9114 O HOH D 322 20.303 33.446 0.956 1.00 55.19 O
+HETATM 9115 O HOH D 323 39.902 2.296 4.217 1.00 70.41 O
+HETATM 9116 O HOH D 324 9.038 14.172 2.626 1.00 39.38 O
+HETATM 9117 O HOH D 325 13.064 12.705 3.730 1.00 31.82 O
+HETATM 9118 O HOH D 326 39.331 16.277 3.767 1.00 47.33 O
+HETATM 9119 O HOH D 327 12.376 20.776 3.830 1.00 28.89 O
+HETATM 9120 O HOH D 328 18.398 32.427 4.335 1.00 41.37 O
+HETATM 9121 O HOH D 329 34.392 -5.495 4.371 1.00 56.66 O
+HETATM 9122 O HOH D 330 37.414 21.840 4.302 1.00 61.68 O
+HETATM 9123 O HOH D 331 10.597 22.809 4.365 1.00 35.23 O
+HETATM 9124 O HOH D 332 36.372 -3.614 5.099 1.00 66.52 O
+HETATM 9125 O HOH D 333 36.629 13.096 5.491 1.00 35.55 O
+HETATM 9126 O HOH D 334 9.076 28.993 5.294 1.00 13.62 O
+HETATM 9127 O HOH D 335 8.499 35.472 5.192 1.00 57.62 O
+HETATM 9128 O HOH D 336 13.572 12.203 6.555 1.00 37.08 O
+HETATM 9129 O HOH D 337 12.803 19.437 6.323 1.00 18.72 O
+HETATM 9130 O HOH D 338 38.088 19.197 5.852 1.00 69.02 O
+HETATM 9131 O HOH D 339 36.213 21.209 6.314 1.00 61.33 O
+HETATM 9132 O HOH D 340 13.698 31.898 5.926 1.00 41.52 O
+HETATM 9133 O HOH D 341 27.493 13.847 5.753 1.00 38.27 O
+HETATM 9134 O HOH D 342 28.969 28.574 -6.748 1.00 40.12 O
+HETATM 9135 O HOH D 343 -5.802 -2.178 7.711 1.00 81.63 O
+HETATM 9136 O HOH D 344 8.510 27.203 8.562 1.00 62.35 O
+HETATM 9137 O HOH D 345 9.447 18.751 9.022 1.00 64.60 O
+HETATM 9138 O HOH D 346 19.356 32.524 9.165 1.00 44.10 O
+HETATM 9139 O HOH D 347 26.904 28.201 10.084 1.00 28.42 O
+HETATM 9140 O HOH D 348 15.490 16.684 10.918 1.00 45.00 O
+HETATM 9141 O HOH D 349 12.267 19.830 12.951 1.00 55.66 O
+HETATM 9142 O HOH D 350 19.515 19.040 12.406 1.00 35.14 O
+HETATM 9143 O HOH D 351 13.259 16.890 13.195 1.00 58.30 O
+HETATM 9144 O HOH D 352 27.601 17.424 13.209 1.00 52.39 O
+HETATM 9145 O HOH D 353 29.168 20.944 12.941 1.00 50.15 O
+HETATM 9146 O HOH D 354 13.203 26.312 13.294 1.00 48.76 O
+HETATM 9147 O HOH D 355 22.073 14.531 17.855 1.00 30.59 O
+HETATM 9148 O HOH D 356 22.485 15.258 -19.935 1.00 59.56 O
+HETATM 9149 O HOH D 357 -1.814 14.187 -26.384 1.00 70.70 O
+HETATM 9150 O HOH D 358 -10.574 18.622 -24.974 1.00 80.31 O
+HETATM 9151 O HOH D 359 -3.996 32.124 -22.721 1.00 77.57 O
+HETATM 9152 O HOH D 360 5.682 48.008 -22.546 1.00 79.58 O
+HETATM 9153 O HOH D 361 -4.820 12.605 -21.832 1.00 54.78 O
+HETATM 9154 O HOH D 362 -11.420 27.532 -20.807 1.00 51.99 O
+HETATM 9155 O HOH D 363 -9.976 33.708 -19.987 1.00 73.19 O
+HETATM 9156 O HOH D 364 -11.559 31.307 -19.501 1.00 58.20 O
+HETATM 9157 O HOH D 365 -2.806 -7.112 -18.646 1.00 75.47 O
+HETATM 9158 O HOH D 366 8.143 -2.829 -15.920 1.00 72.04 O
+HETATM 9159 O HOH D 367 -7.021 3.020 -16.070 1.00 71.85 O
+HETATM 9160 O HOH D 368 -16.129 19.880 -15.560 1.00 60.63 O
+HETATM 9161 O HOH D 369 -15.246 28.128 -14.990 1.00 59.40 O
+HETATM 9162 O HOH D 370 20.510 3.903 -10.415 1.00 71.87 O
+HETATM 9163 O HOH D 371 -11.560 7.415 -11.704 1.00 84.27 O
+HETATM 9164 O HOH D 372 36.911 10.463 -10.871 1.00 83.30 O
+HETATM 9165 O HOH D 373 35.767 8.778 -9.203 1.00 80.16 O
+HETATM 9166 O HOH D 374 -2.562 5.445 -8.755 1.00 64.60 O
+HETATM 9167 O HOH D 375 9.442 33.774 -8.237 1.00 23.03 O
+HETATM 9168 O HOH D 376 10.709 48.259 -8.637 1.00 68.48 O
+HETATM 9169 O HOH D 377 19.670 13.751 -5.095 1.00 43.54 O
+HETATM 9170 O HOH D 378 -15.738 15.633 -6.398 1.00 69.45 O
+HETATM 9171 O HOH D 379 -5.761 27.089 -6.210 1.00 54.15 O
+HETATM 9172 O HOH D 380 9.581 42.710 -3.774 1.00 63.69 O
+HETATM 9173 O HOH D 381 31.865 1.745 -3.697 1.00 58.64 O
+HETATM 9174 O HOH D 382 -11.682 10.160 -1.586 1.00 63.51 O
+HETATM 9175 O HOH D 383 35.187 1.022 -0.647 1.00 40.02 O
+HETATM 9176 O HOH D 384 8.994 13.120 -0.614 1.00 46.41 O
+HETATM 9177 O HOH D 385 37.883 2.473 -0.725 1.00 61.66 O
+HETATM 9178 O HOH D 386 -4.259 5.156 -0.310 1.00 75.69 O
+HETATM 9179 O HOH D 387 37.876 -1.741 3.995 1.00 65.51 O
+HETATM 9180 O HOH D 388 17.026 35.186 1.591 1.00 73.64 O
+HETATM 9181 O HOH D 389 42.356 14.679 -1.687 1.00 51.43 O
+HETATM 9182 O HOH D 390 21.230 34.588 3.037 1.00 85.09 O
+HETATM 9183 O HOH D 391 26.429 22.033 19.659 1.00 58.34 O
+HETATM 9184 O HOH D 392 -5.355 25.199 -27.664 1.00 55.68 O
+HETATM 9185 O HOH D 393 4.522 14.544 3.663 1.00 63.60 O
+HETATM 9186 O HOH D 394 38.843 15.242 6.181 1.00 70.58 O
+HETATM 9187 O HOH D 395 16.367 34.787 6.223 1.00 71.97 O
+HETATM 9188 O HOH D 396 6.502 18.328 8.531 1.00 60.52 O
+HETATM 9189 O HOH D 397 17.206 30.269 10.537 1.00 47.49 O
+HETATM 9190 O HOH D 398 0.075 49.853 -20.203 1.00 72.97 O
+HETATM 9191 O HOH D 399 15.327 -0.171 -9.959 1.00 71.33 O
+HETATM 9192 O HOH D 400 17.799 5.798 -9.627 1.00 79.77 O
+HETATM 9193 O HOH D 401 39.137 12.939 -11.169 1.00 76.27 O
+HETATM 9194 O HOH D 402 -18.706 18.383 -11.042 1.00 86.62 O
+HETATM 9195 O HOH D 403 7.316 44.655 -8.392 1.00 73.54 O
+HETATM 9196 O HOH D 404 26.801 24.757 -8.010 1.00 62.41 O
+HETATM 9197 O HOH D 405 34.179 6.742 -6.787 1.00 80.79 O
+HETATM 9198 O HOH D 406 17.289 32.377 -7.912 1.00 33.52 O
+HETATM 9199 O HOH D 407 -3.311 50.053 -8.930 1.00 74.19 O
+HETATM 9200 O HOH D 408 45.889 16.910 8.408 1.00 77.75 O
+HETATM 9201 O HOH D 409 -2.229 28.599 -7.486 1.00 29.47 O
+HETATM 9202 O HOH D 410 7.176 48.021 -10.446 1.00111.81 O
+HETATM 9203 O HOH D 411 -18.692 26.329 -6.428 1.00 56.20 O
+HETATM 9204 O HOH D 412 -20.903 17.606 -5.622 1.00 89.64 O
+HETATM 9205 O HOH D 413 15.993 32.026 -5.761 1.00 19.14 O
+HETATM 9206 O HOH D 414 10.025 38.841 -5.246 1.00 42.90 O
+HETATM 9207 O HOH D 415 -12.060 9.487 -5.153 1.00 86.41 O
+HETATM 9208 O HOH D 416 -11.169 13.162 -4.925 1.00 82.28 O
+HETATM 9209 O HOH D 417 0.782 4.444 -0.991 1.00 79.76 O
+HETATM 9210 O HOH D 418 43.973 -0.344 -0.480 1.00 78.64 O
+HETATM 9211 O HOH D 419 26.517 33.201 2.537 1.00 43.45 O
+HETATM 9212 O HOH D 420 26.273 22.867 17.145 1.00 82.74 O
+HETATM 9213 O HOH D 421 26.367 14.199 -19.254 1.00 54.91 O
+HETATM 9214 O HOH D 422 1.959 14.474 -29.752 1.00 72.33 O
+HETATM 9215 O HOH D 423 1.897 44.905 -27.573 1.00 65.35 O
+HETATM 9216 O HOH D 424 -9.421 14.730 -25.905 1.00 71.79 O
+HETATM 9217 O HOH D 425 -13.301 18.634 -23.608 1.00 67.11 O
+HETATM 9218 O HOH D 426 9.615 50.787 -23.635 1.00 72.09 O
+HETATM 9219 O HOH D 427 -8.777 37.875 -21.065 1.00 96.40 O
+HETATM 9220 O HOH D 428 8.645 48.700 -22.153 1.00 75.05 O
+HETATM 9221 O HOH D 429 4.454 28.740 -17.629 1.00 29.29 O
+HETATM 9222 O HOH D 430 -3.974 -8.253 -20.894 1.00 87.09 O
+HETATM 9223 O HOH D 431 -22.450 34.586 -2.248 1.00 69.16 O
+HETATM 9224 O HOH D 432 -9.971 -3.525 -19.295 1.00 68.66 O
+HETATM 9225 O HOH D 433 1.477 -10.775 -17.840 1.00 80.07 O
+HETATM 9226 O HOH D 434 -0.934 -8.992 -18.420 1.00101.24 O
+HETATM 9227 O HOH D 435 -3.507 -10.791 -16.076 1.00 79.16 O
+HETATM 9228 O HOH D 436 -0.442 -7.143 -15.937 1.00 76.43 O
+HETATM 9229 O HOH D 437 16.744 33.321 -14.098 1.00 59.07 O
+HETATM 9230 O HOH D 438 37.027 14.034 -14.305 1.00 81.90 O
+HETATM 9231 O HOH D 439 26.508 19.099 -12.689 1.00 73.04 O
+HETATM 9232 O HOH D 440 -15.926 17.863 -11.973 1.00 75.42 O
+HETATM 9233 O HOH D 441 -14.100 8.822 -7.020 1.00 62.48 O
+HETATM 9234 O HOH D 442 -13.632 13.260 -5.713 1.00 92.01 O
+HETATM 9235 O HOH D 443 15.959 34.543 -4.947 1.00 49.31 O
+HETATM 9236 O HOH D 444 0.148 12.625 -3.673 1.00 60.73 O
+HETATM 9237 O HOH D 445 -16.627 13.110 -3.722 1.00 80.26 O
+HETATM 9238 O HOH D 446 9.790 40.199 -2.845 1.00 69.79 O
+HETATM 9239 O HOH D 447 35.833 7.070 -2.641 1.00 41.53 O
+HETATM 9240 O HOH D 448 40.132 15.710 -2.860 1.00 43.91 O
+HETATM 9241 O HOH D 449 12.424 42.753 -3.447 1.00 71.42 O
+HETATM 9242 O HOH D 450 11.036 36.197 -2.012 1.00 37.42 O
+HETATM 9243 O HOH D 451 13.892 40.286 -2.423 1.00 79.82 O
+HETATM 9244 O HOH D 452 -2.702 0.878 -1.924 1.00 83.17 O
+HETATM 9245 O HOH D 453 41.189 0.542 0.444 1.00 82.44 O
+HETATM 9246 O HOH D 454 -0.827 11.520 2.787 1.00 88.03 O
+HETATM 9247 O HOH D 455 -5.433 -3.517 3.399 1.00 85.89 O
+HETATM 9248 O HOH D 456 12.470 12.318 13.109 1.00 63.58 O
+HETATM 9249 O HOH D 457 12.121 23.941 13.420 1.00 72.44 O
+HETATM 9250 O HOH D 458 16.664 16.780 14.970 1.00 49.26 O
+HETATM 9251 O HOH D 459 27.306 25.699 19.618 1.00 75.57 O
+HETATM 9252 O HOH D 460 20.976 25.074 -23.835 1.00 71.36 O
+HETATM 9253 O HOH D 461 30.679 13.476 -17.336 1.00 85.11 O
+MASTER 615 0 0 51 22 0 0 6 9249 4 0 92
+END
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
+import jalview.structure.StructureImportSettings;
import java.io.File;
al = af.getViewport().getAlignment();
pdbId = al.getSequenceAt(0).getDatasetSequence().getAllPDBEntries()
.get(0).getId();
+ StructureImportSettings.setCurrentDefaultFormat("PDB");
}
@Test(groups = { "Functional" })
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
jalview.gui.Desktop.instance.closeAll_actionPerformed(null);
import static org.testng.AssertJUnit.assertNull;
import static org.testng.AssertJUnit.assertTrue;
+import jalview.api.FeatureColourI;
import jalview.api.FeatureRenderer;
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceFeature;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
-import jalview.schemes.AnnotationColourGradient;
-import jalview.schemes.GraduatedColor;
import java.awt.Color;
import java.io.File;
File f = new File("examples/uniref50.fa");
AlignmentI al = readAlignmentFile(f);
AlignFrame af = new AlignFrame(al, 500, 500);
- Map<String, Object> colours = af.getFeatureRenderer()
+ Map<String, FeatureColourI> colours = af.getFeatureRenderer()
.getFeatureColours();
FeaturesFile featuresFile = new FeaturesFile(
"examples/exampleFeatures.txt", FormatAdapter.FILE);
*/
colours = af.getFeatureRenderer().getFeatureColours();
assertEquals("26 feature group colours not found", 26, colours.size());
- assertEquals(colours.get("Cath"), new Color(0x93b1d1));
- assertEquals(colours.get("ASX-MOTIF"), new Color(0x6addbb));
+ assertEquals(colours.get("Cath").getColour(), new Color(0x93b1d1));
+ assertEquals(colours.get("ASX-MOTIF").getColour(), new Color(0x6addbb));
/*
* verify (some) features on sequences
File f = new File("examples/uniref50.fa");
AlignmentI al = readAlignmentFile(f);
AlignFrame af = new AlignFrame(al, 500, 500);
- Map<String, Object> colours = af.getFeatureRenderer()
+ Map<String, FeatureColourI> colours = af.getFeatureRenderer()
.getFeatureColours();
// GFF2 uses space as name/value separator in column 9
String gffData = "METAL\tcc9900\n" + "GFF\n"
// verify colours read or synthesized
colours = af.getFeatureRenderer().getFeatureColours();
assertEquals("1 feature group colours not found", 1, colours.size());
- assertEquals(colours.get("METAL"), new Color(0xcc9900));
+ assertEquals(colours.get("METAL").getColour(), new Color(0xcc9900));
// verify feature on FER_CAPAA
SequenceFeature[] sfs = al.getSequenceAt(0).getDatasetSequence()
}
/**
- * Test various ways of describing a feature colour scheme
- *
- * @throws Exception
- */
- @Test(groups = { "Functional" })
- public void testParseGraduatedColourScheme() throws Exception
- {
- FeaturesFile ff = new FeaturesFile();
-
- // colour by label:
- GraduatedColor gc = ff.parseGraduatedColourScheme(
- "BETA-TURN-IR\t9a6a94", "label");
- assertTrue(gc.isColourByLabel());
- assertEquals(Color.white, gc.getMinColor());
- assertEquals(Color.black, gc.getMaxColor());
- assertTrue(gc.isAutoScale());
-
- // using colour name, rgb, etc:
- String spec = "blue|255,0,255|absolute|20.0|95.0|below|66.0";
- gc = ff.parseGraduatedColourScheme("BETA-TURN-IR\t" + spec, spec);
- assertFalse(gc.isColourByLabel());
- assertEquals(Color.blue, gc.getMinColor());
- assertEquals(new Color(255, 0, 255), gc.getMaxColor());
- assertFalse(gc.isAutoScale());
- assertFalse(gc.getTolow());
- assertEquals(20.0f, gc.getMin(), 0.001f);
- assertEquals(95.0f, gc.getMax(), 0.001f);
- assertEquals(AnnotationColourGradient.BELOW_THRESHOLD,
- gc.getThreshType());
- assertEquals(66.0f, gc.getThresh(), 0.001f);
-
- // inverse gradient high to low:
- spec = "blue|255,0,255|95.0|20.0|below|66.0";
- gc = ff.parseGraduatedColourScheme("BETA-TURN-IR\t" + spec, spec);
- assertTrue(gc.isAutoScale());
- assertTrue(gc.getTolow());
- }
-
- /**
* Test parsing a features file with GFF formatted content only
*
* @throws Exception
File f = new File("examples/uniref50.fa");
AlignmentI al = readAlignmentFile(f);
AlignFrame af = new AlignFrame(al, 500, 500);
- Map<String, Object> colours = af.getFeatureRenderer()
+ Map<String, FeatureColourI> colours = af.getFeatureRenderer()
.getFeatureColours();
// GFF3 uses '=' separator for name/value pairs in colum 9
String gffData = "##gff-version 3\n"
File f = new File("examples/uniref50.fa");
AlignmentI al = readAlignmentFile(f);
AlignFrame af = new AlignFrame(al, 500, 500);
- Map<String, Object> colours = af.getFeatureRenderer()
+ Map<String, FeatureColourI> colours = af.getFeatureRenderer()
.getFeatureColours();
/*
File f = new File("examples/uniref50.fa");
AlignmentI al = readAlignmentFile(f);
AlignFrame af = new AlignFrame(al, 500, 500);
- Map<String, Object> colours = af.getFeatureRenderer()
+ Map<String, FeatureColourI> colours = af.getFeatureRenderer()
.getFeatureColours();
String features = "METAL\tcc9900\n"
+ "GAMMA-TURN\tred|0,255,255|20.0|95.0|below|66.0\n"
* first with no features displayed
*/
FeatureRenderer fr = af.alignPanel.getFeatureRenderer();
- Map<String, Object> visible = fr
+ Map<String, FeatureColourI> visible = fr
.getDisplayedFeatureCols();
String exported = featuresFile.printJalviewFormat(
al.getSequencesArray(), visible);
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
}
passedCount = 0;
}
- @AfterTest
+ @AfterTest(alwaysRun = true)
public void tearDown() throws Exception
{
testJsonFile = null;
*/
package jalview.io;
+import static org.testng.AssertJUnit.assertEquals;
import static org.testng.AssertJUnit.assertFalse;
+import static org.testng.AssertJUnit.assertNotNull;
+import static org.testng.AssertJUnit.assertSame;
import static org.testng.AssertJUnit.assertTrue;
+import jalview.api.AlignViewportI;
import jalview.api.AlignmentViewPanel;
import jalview.api.ViewStyleI;
import jalview.bin.Cache;
import jalview.datamodel.AlignmentAnnotation;
+import jalview.datamodel.AlignmentI;
+import jalview.datamodel.HiddenSequences;
+import jalview.datamodel.SequenceCollectionI;
import jalview.datamodel.SequenceGroup;
import jalview.datamodel.SequenceI;
import jalview.gui.AlignFrame;
import jalview.gui.Jalview2XML;
import jalview.schemes.AnnotationColourGradient;
import jalview.schemes.ColourSchemeI;
+import jalview.viewmodel.AlignmentViewport;
import java.io.File;
+import java.util.ArrayList;
+import java.util.HashMap;
+import java.util.List;
+import java.util.Map;
import org.testng.Assert;
import org.testng.AssertJUnit;
import org.testng.annotations.BeforeClass;
import org.testng.annotations.Test;
+@Test(singleThreaded = true)
public class Jalview2xmlTests
{
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
jalview.gui.Desktop.instance.closeAll_actionPerformed(null);
-
}
- public int countDsAnn(jalview.viewmodel.AlignmentViewport avp)
+ int countDsAnn(jalview.viewmodel.AlignmentViewport avp)
{
int numdsann = 0;
for (SequenceI sq : avp.getAlignment().getDataset().getSequences())
*
* @throws Exception
*/
- @Test(groups = { "Functional" }, enabled = false)
+ @Test(groups = { "Functional" }, enabled = true)
public void testStoreAndRecoverExpandedviews() throws Exception
{
AlignFrame af = new jalview.io.FileLoader().LoadFileWaitTillLoaded(
Desktop.getAlignmentPanels(af.getViewport().getSequenceSetId()).length);
}
+ /**
+ * Test save and reload of a project with a different representative sequence
+ * in each view.
+ *
+ * @throws Exception
+ */
+ @Test(groups = { "Functional" })
+ public void testStoreAndRecoverReferenceSeqSettings() throws Exception
+ {
+ Desktop.instance.closeAll_actionPerformed(null);
+ AlignFrame af = new FileLoader().LoadFileWaitTillLoaded(
+ "examples/exampleFile_2_7.jar", FormatAdapter.FILE);
+ assertTrue("Didn't read in the example file correctly.", af != null);
+ String afid = af.getViewport().getSequenceSetId();
+
+ // remember reference sequence for each panel
+ Map<String, SequenceI> refseqs = new HashMap<String, SequenceI>();
+
+ /*
+ * mark sequence 2, 3, 4.. in panels 1, 2, 3...
+ * as reference sequence for itself and the preceding sequence
+ */
+ int n = 1;
+ for (AlignmentViewPanel ap : Desktop.getAlignmentPanels(afid))
+ {
+ AlignViewportI av = ap.getAlignViewport();
+ AlignmentI alignment = ap.getAlignment();
+ int repIndex = n % alignment.getHeight();
+ SequenceI rep = alignment.getSequenceAt(repIndex);
+ refseqs.put(ap.getViewName(), rep);
+
+ // code from mark/unmark sequence as reference in jalview.gui.PopupMenu
+ // todo refactor this to an alignment view controller
+ av.setDisplayReferenceSeq(true);
+ av.setColourByReferenceSeq(true);
+ av.getAlignment().setSeqrep(rep);
+
+ n++;
+ }
+ File tfile = File.createTempFile("testStoreAndRecoverReferenceSeq",
+ ".jvp");
+ try
+ {
+ new Jalview2XML(false).saveState(tfile);
+ } catch (Throwable e)
+ {
+ Assert.fail("Didn't save the expanded view state", e);
+ }
+ Desktop.instance.closeAll_actionPerformed(null);
+ if (Desktop.getAlignFrames() != null)
+ {
+ Assert.assertEquals(Desktop.getAlignFrames().length, 0);
+ }
+
+ af = new FileLoader().LoadFileWaitTillLoaded(
+ tfile.getAbsolutePath(), FormatAdapter.FILE);
+ afid = af.getViewport().getSequenceSetId();
+
+ for (AlignmentViewPanel ap : Desktop.getAlignmentPanels(afid))
+ {
+ // check representative
+ AlignmentI alignment = ap.getAlignment();
+ SequenceI rep = alignment.getSeqrep();
+ Assert.assertNotNull(rep,
+ "Couldn't restore sequence representative from project");
+ // can't use a strong equals here, because by definition, the sequence IDs
+ // will be different.
+ // could set vamsas session save/restore flag to preserve IDs across
+ // load/saves.
+ Assert.assertEquals(refseqs.get(ap.getViewName()).toString(),
+ rep.toString(),
+ "Representative wasn't the same when recovered.");
+ Assert.assertTrue(ap.getAlignViewport().isDisplayReferenceSeq(),
+ "Display reference sequence view setting not set.");
+ Assert.assertTrue(ap.getAlignViewport().isColourByReferenceSeq(),
+ "Colour By Reference Seq view setting not set.");
+ }
+ }
+
@Test(groups = { "Functional" })
public void testIsVersionStringLaterThan()
{
assertFalse(Jalview2XML.isVersionStringLaterThan("2.8.3", "2.8.2b1"));
assertFalse(Jalview2XML.isVersionStringLaterThan("2.8.0b2", "2.8.0b1"));
}
+
+ /**
+ * Test save and reload of a project with a different sequence group (and
+ * representative sequence) in each view.
+ *
+ * @throws Exception
+ */
+ @Test(groups = { "Functional" })
+ public void testStoreAndRecoverGroupRepSeqs() throws Exception
+ {
+ Desktop.instance.closeAll_actionPerformed(null);
+ AlignFrame af = new FileLoader().LoadFileWaitTillLoaded(
+ "examples/uniref50.fa", FormatAdapter.FILE);
+ assertTrue("Didn't read in the example file correctly.", af != null);
+ String afid = af.getViewport().getSequenceSetId();
+ // make a second view of the alignment
+ af.newView_actionPerformed(null);
+
+ /*
+ * remember representative and hidden sequences marked
+ * on each panel
+ */
+ Map<String, SequenceI> repSeqs = new HashMap<String, SequenceI>();
+ Map<String, List<String>> hiddenSeqNames = new HashMap<String, List<String>>();
+
+ /*
+ * mark sequence 2, 3, 4.. in panels 1, 2, 3...
+ * as reference sequence for itself and the preceding sequence
+ */
+ int n = 1;
+ for (AlignmentViewPanel ap : Desktop.getAlignmentPanels(afid))
+ {
+ AlignViewportI av = ap.getAlignViewport();
+ AlignmentI alignment = ap.getAlignment();
+ int repIndex = n % alignment.getHeight();
+ // ensure at least one preceding sequence i.e. index >= 1
+ repIndex = Math.max(repIndex, 1);
+ SequenceI repSeq = alignment.getSequenceAt(repIndex);
+ repSeqs.put(ap.getViewName(), repSeq);
+ List<String> hiddenNames = new ArrayList<String>();
+ hiddenSeqNames.put(ap.getViewName(), hiddenNames);
+
+ /*
+ * have rep sequence represent itself and the one before it
+ * this hides the group (except for the rep seq)
+ */
+ SequenceGroup sg = new SequenceGroup();
+ sg.addSequence(repSeq, false);
+ SequenceI precedingSeq = alignment.getSequenceAt(repIndex - 1);
+ sg.addSequence(precedingSeq, false);
+ sg.setSeqrep(repSeq);
+ assertTrue(sg.getSequences().contains(repSeq));
+ assertTrue(sg.getSequences().contains(precedingSeq));
+ av.setSelectionGroup(sg);
+ assertSame(repSeq, sg.getSeqrep());
+
+ /*
+ * represent group with sequence adds to a map of hidden rep sequences
+ * (it does not create a group on the alignment)
+ */
+ ((AlignmentViewport) av).hideSequences(repSeq, true);
+ assertSame(repSeq, sg.getSeqrep());
+ assertTrue(sg.getSequences().contains(repSeq));
+ assertTrue(sg.getSequences().contains(precedingSeq));
+ assertTrue("alignment has groups", alignment.getGroups().isEmpty());
+ Map<SequenceI, SequenceCollectionI> hiddenRepSeqsMap = av.getHiddenRepSequences();
+ assertNotNull(hiddenRepSeqsMap);
+ assertEquals(1, hiddenRepSeqsMap.size());
+ assertSame(sg, hiddenRepSeqsMap.get(repSeq));
+ assertTrue(alignment.getHiddenSequences().isHidden(precedingSeq));
+ assertFalse(alignment.getHiddenSequences().isHidden(repSeq));
+ hiddenNames.add(precedingSeq.getName());
+
+ n++;
+ }
+ File tfile = File
+ .createTempFile("testStoreAndRecoverGroupReps",
+ ".jvp");
+ try
+ {
+ new Jalview2XML(false).saveState(tfile);
+ } catch (Throwable e)
+ {
+ Assert.fail("Didn't save the expanded view state", e);
+ }
+ Desktop.instance.closeAll_actionPerformed(null);
+ if (Desktop.getAlignFrames() != null)
+ {
+ Assert.assertEquals(Desktop.getAlignFrames().length, 0);
+ }
+
+ af = new FileLoader().LoadFileWaitTillLoaded(
+ tfile.getAbsolutePath(), FormatAdapter.FILE);
+ afid = af.getViewport().getSequenceSetId();
+
+ for (AlignmentViewPanel ap : Desktop.getAlignmentPanels(afid))
+ {
+ String viewName = ap.getViewName();
+ AlignViewportI av = ap.getAlignViewport();
+ AlignmentI alignment = ap.getAlignment();
+ List<SequenceGroup> groups = alignment.getGroups();
+ assertNotNull(groups);
+ assertTrue("Alignment has groups", groups.isEmpty());
+ Map<SequenceI, SequenceCollectionI> hiddenRepSeqsMap = av
+ .getHiddenRepSequences();
+ assertNotNull("No hidden represented sequences", hiddenRepSeqsMap);
+ assertEquals(1, hiddenRepSeqsMap.size());
+ assertEquals(repSeqs.get(viewName).getDisplayId(true),
+ hiddenRepSeqsMap.keySet().iterator().next()
+ .getDisplayId(true));
+
+ /*
+ * verify hidden sequences in restored panel
+ */
+ List<String> hidden = hiddenSeqNames.get(ap.getViewName());
+ HiddenSequences hs = alignment.getHiddenSequences();
+ assertEquals(
+ "wrong number of restored hidden sequences in "
+ + ap.getViewName(),
+ hidden.size(), hs.getSize());
+ }
+ }
}
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
jalview.gui.Desktop.instance.closeAll_actionPerformed(null);
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
}
{
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
}
--- /dev/null
+package jalview.schemes;
+
+import static org.testng.AssertJUnit.assertEquals;
+import static org.testng.AssertJUnit.assertFalse;
+import static org.testng.AssertJUnit.assertTrue;
+import static org.testng.AssertJUnit.fail;
+
+import jalview.datamodel.SequenceFeature;
+import jalview.util.Format;
+
+import java.awt.Color;
+
+import org.testng.annotations.Test;
+
+public class FeatureColourTest
+{
+ @Test(groups = { "Functional" })
+ public void testCopyConstructor()
+ {
+ /*
+ * plain colour
+ */
+ FeatureColour fc = new FeatureColour(Color.RED);
+ FeatureColour fc1 = new FeatureColour(fc);
+ assertTrue(fc1.getColour().equals(Color.RED));
+ assertFalse(fc1.isGraduatedColour());
+ assertFalse(fc1.isColourByLabel());
+
+ /*
+ * min-max colour
+ */
+ fc = new FeatureColour(Color.gray, Color.black, 10f, 20f);
+ fc.setAboveThreshold(true);
+ fc.setThreshold(12f);
+ fc1 = new FeatureColour(fc);
+ assertTrue(fc1.isGraduatedColour());
+ assertFalse(fc1.isColourByLabel());
+ assertTrue(fc1.isAboveThreshold());
+ assertEquals(12f, fc1.getThreshold());
+ assertEquals(Color.gray, fc1.getMinColour());
+ assertEquals(Color.black, fc1.getMaxColour());
+ assertEquals(10f, fc1.getMin());
+ assertEquals(20f, fc1.getMax());
+
+ /*
+ * colour by label
+ */
+ fc = new FeatureColour();
+ fc.setColourByLabel(true);
+ fc1 = new FeatureColour(fc);
+ assertTrue(fc1.isColourByLabel());
+ assertFalse(fc1.isGraduatedColour());
+ }
+
+ @Test(groups = { "Functional" })
+ public void testIsColored_simpleColour()
+ {
+ FeatureColour fc = new FeatureColour(Color.RED);
+ assertTrue(fc.isColored(new SequenceFeature()));
+ }
+
+ @Test(groups = { "Functional" })
+ public void testIsColored_colourByLabel()
+ {
+ FeatureColour fc = new FeatureColour();
+ fc.setColourByLabel(true);
+ assertTrue(fc.isColored(new SequenceFeature()));
+ }
+
+ @Test(groups = { "Functional" })
+ public void testIsColored_aboveThreshold()
+ {
+ // graduated colour range from score 20 to 100
+ FeatureColour fc = new FeatureColour(Color.WHITE, Color.BLACK, 20f,
+ 100f);
+
+ // score 0 is adjusted to bottom of range
+ SequenceFeature sf = new SequenceFeature("type", "desc", 0, 20, 0f,
+ null);
+ assertTrue(fc.isColored(sf));
+ assertEquals(Color.WHITE, fc.getColor(sf));
+
+ // score 120 is adjusted to top of range
+ sf.setScore(120f);
+ assertEquals(Color.BLACK, fc.getColor(sf));
+
+ // value below threshold is still rendered
+ // setting threshold has no effect yet...
+ fc.setThreshold(60f);
+ sf.setScore(36f);
+ assertTrue(fc.isColored(sf));
+ assertEquals(new Color(204, 204, 204), fc.getColor(sf));
+
+ // now apply threshold:
+ fc.setAboveThreshold(true);
+ assertFalse(fc.isColored(sf));
+ // colour is still returned though ?!?
+ assertEquals(new Color(204, 204, 204), fc.getColor(sf));
+
+ sf.setScore(84); // above threshold now
+ assertTrue(fc.isColored(sf));
+ assertEquals(new Color(51, 51, 51), fc.getColor(sf));
+ }
+
+ @Test(groups = { "Functional" })
+ public void testGetColor_simpleColour()
+ {
+ FeatureColour fc = new FeatureColour(Color.RED);
+ assertEquals(Color.RED, fc.getColor(new SequenceFeature()));
+ }
+
+ @Test(groups = { "Functional" })
+ public void testGetColor_colourByLabel()
+ {
+ FeatureColour fc = new FeatureColour();
+ fc.setColourByLabel(true);
+ SequenceFeature sf = new SequenceFeature("type", "desc", 0, 20, 1f,
+ null);
+ Color expected = UserColourScheme.createColourFromName("desc");
+ assertEquals(expected, fc.getColor(sf));
+ }
+
+ @Test(groups = { "Functional" })
+ public void testGetColor_Graduated()
+ {
+ // graduated colour from score 0 to 100, gray(128, 128, 128) to red(255, 0, 0)
+ FeatureColour fc = new FeatureColour(Color.GRAY, Color.RED, 0f, 100f);
+ // feature score is 75 which is 3/4 of the way from GRAY to RED
+ SequenceFeature sf = new SequenceFeature("type", "desc", 0, 20, 75f,
+ null);
+ // the colour gradient is computed in float values from 0-1 (where 1 == 255)
+ float red = 128 / 255f + 3 / 4f * (255 - 128) / 255f;
+ float green = 128 / 255f + 3 / 4f * (0 - 128) / 255f;
+ float blue = 128 / 255f + 3 / 4f * (0 - 128) / 255f;
+ Color expected = new Color(red, green, blue);
+ assertEquals(expected, fc.getColor(sf));
+ }
+
+ @Test(groups = { "Functional" })
+ public void testGetColor_belowThreshold()
+ {
+ // gradient from [50, 150] from WHITE(255, 255, 255) to BLACK(0, 0, 0)
+ FeatureColour fc = new FeatureColour(Color.WHITE, Color.BLACK, 50f,
+ 150f);
+ SequenceFeature sf = new SequenceFeature("type", "desc", 0, 20, 70f,
+ null);
+ fc.setThreshold(100f); // ignore for now
+ assertTrue(fc.isColored(sf));
+ assertEquals(new Color(204, 204, 204), fc.getColor(sf));
+
+ fc.setAboveThreshold(true); // feature lies below threshold
+ assertFalse(fc.isColored(sf));
+ assertEquals(new Color(204, 204, 204), fc.getColor(sf));
+ }
+
+ /**
+ * Test output of feature colours to Jalview features file format
+ */
+ @Test(groups = { "Functional" })
+ public void testToJalviewFormat()
+ {
+ /*
+ * plain colour - to RGB hex code
+ */
+ FeatureColour fc = new FeatureColour(Color.RED);
+ String redHex = Format.getHexString(Color.RED);
+ String hexColour = redHex;
+ assertEquals("domain\t" + hexColour, fc.toJalviewFormat("domain"));
+
+ /*
+ * colour by label (no threshold)
+ */
+ fc = new FeatureColour();
+ fc.setColourByLabel(true);
+ assertEquals("domain\tlabel", fc.toJalviewFormat("domain"));
+
+ /*
+ * colour by label (autoscaled) (an odd state you can reach by selecting
+ * 'above threshold', then deselecting 'threshold is min/max' then 'colour
+ * by label')
+ */
+ fc.setAutoScaled(true);
+ assertEquals("domain\tlabel", fc.toJalviewFormat("domain"));
+
+ /*
+ * colour by label (above threshold) (min/max values are output though not
+ * used by this scheme)
+ */
+ fc.setAutoScaled(false);
+ fc.setThreshold(12.5f);
+ fc.setAboveThreshold(true);
+ assertEquals("domain\tlabel|||0.0|0.0|above|12.5",
+ fc.toJalviewFormat("domain"));
+
+ /*
+ * colour by label (below threshold)
+ */
+ fc.setBelowThreshold(true);
+ assertEquals("domain\tlabel|||0.0|0.0|below|12.5",
+ fc.toJalviewFormat("domain"));
+
+ /*
+ * graduated colour, no threshold
+ */
+ fc = new FeatureColour(Color.GREEN, Color.RED, 12f, 25f);
+ String greenHex = Format.getHexString(Color.GREEN);
+ String expected = String.format("domain\t%s|%s|abso|12.0|25.0|none",
+ greenHex, redHex);
+ assertEquals(expected, fc.toJalviewFormat("domain"));
+
+ /*
+ * colour ranges over the actual score ranges (not min/max)
+ */
+ fc.setAutoScaled(true);
+ expected = String.format("domain\t%s|%s|12.0|25.0|none", greenHex,
+ redHex);
+ assertEquals(expected, fc.toJalviewFormat("domain"));
+
+ /*
+ * graduated colour below threshold
+ */
+ fc.setThreshold(12.5f);
+ fc.setBelowThreshold(true);
+ expected = String.format("domain\t%s|%s|12.0|25.0|below|12.5",
+ greenHex, redHex);
+ assertEquals(expected, fc.toJalviewFormat("domain"));
+
+ /*
+ * graduated colour above threshold
+ */
+ fc.setThreshold(12.5f);
+ fc.setAboveThreshold(true);
+ fc.setAutoScaled(false);
+ expected = String.format("domain\t%s|%s|abso|12.0|25.0|above|12.5",
+ greenHex, redHex);
+ assertEquals(expected, fc.toJalviewFormat("domain"));
+ }
+
+ /**
+ * Test parsing of feature colours from Jalview features file format
+ */
+ @Test(groups = { "Functional" })
+ public void testParseJalviewFeatureColour()
+ {
+ /*
+ * simple colour by name
+ */
+ FeatureColour fc = FeatureColour.parseJalviewFeatureColour("red");
+ assertTrue(fc.isSimpleColour());
+ assertEquals(Color.RED, fc.getColour());
+
+ /*
+ * simple colour by hex code
+ */
+ fc = FeatureColour.parseJalviewFeatureColour(Format
+ .getHexString(Color.RED));
+ assertTrue(fc.isSimpleColour());
+ assertEquals(Color.RED, fc.getColour());
+
+ /*
+ * simple colour by rgb triplet
+ */
+ fc = FeatureColour.parseJalviewFeatureColour("255,0,0");
+ assertTrue(fc.isSimpleColour());
+ assertEquals(Color.RED, fc.getColour());
+
+ /*
+ * malformed colour
+ */
+ try
+ {
+ fc = FeatureColour.parseJalviewFeatureColour("oops");
+ fail("expected exception");
+ } catch (IllegalArgumentException e)
+ {
+ assertEquals("Invalid colour descriptor: oops", e.getMessage());
+ }
+
+ /*
+ * colour by label (no threshold)
+ */
+ fc = FeatureColour.parseJalviewFeatureColour("label");
+ assertTrue(fc.isColourByLabel());
+ assertFalse(fc.hasThreshold());
+
+ /*
+ * colour by label (with threshold)
+ */
+ fc = FeatureColour
+ .parseJalviewFeatureColour("label|||0.0|0.0|above|12.0");
+ assertTrue(fc.isColourByLabel());
+ assertTrue(fc.isAboveThreshold());
+ assertEquals(12.0f, fc.getThreshold());
+
+ /*
+ * graduated colour (by name) (no threshold)
+ */
+ fc = FeatureColour.parseJalviewFeatureColour("red|green|10.0|20.0");
+ assertTrue(fc.isGraduatedColour());
+ assertFalse(fc.hasThreshold());
+ assertEquals(Color.RED, fc.getMinColour());
+ assertEquals(Color.GREEN, fc.getMaxColour());
+ assertEquals(10f, fc.getMin());
+ assertEquals(20f, fc.getMax());
+ assertTrue(fc.isAutoScaled());
+
+ /*
+ * graduated colour (by hex code) (above threshold)
+ */
+ String descriptor = String.format("%s|%s|10.0|20.0|above|15",
+ Format.getHexString(Color.RED),
+ Format.getHexString(Color.GREEN));
+ fc = FeatureColour.parseJalviewFeatureColour(descriptor);
+ assertTrue(fc.isGraduatedColour());
+ assertTrue(fc.hasThreshold());
+ assertTrue(fc.isAboveThreshold());
+ assertEquals(15f, fc.getThreshold());
+ assertEquals(Color.RED, fc.getMinColour());
+ assertEquals(Color.GREEN, fc.getMaxColour());
+ assertEquals(10f, fc.getMin());
+ assertEquals(20f, fc.getMax());
+ assertTrue(fc.isAutoScaled());
+
+ /*
+ * graduated colour (by RGB triplet) (below threshold), absolute scale
+ */
+ descriptor = String.format("255,0,0|0,255,0|abso|10.0|20.0|below|15");
+ fc = FeatureColour.parseJalviewFeatureColour(descriptor);
+ assertTrue(fc.isGraduatedColour());
+ assertFalse(fc.isAutoScaled());
+ assertTrue(fc.hasThreshold());
+ assertTrue(fc.isBelowThreshold());
+ assertEquals(15f, fc.getThreshold());
+ assertEquals(Color.RED, fc.getMinColour());
+ assertEquals(Color.GREEN, fc.getMaxColour());
+ assertEquals(10f, fc.getMin());
+ assertEquals(20f, fc.getMax());
+
+ descriptor = String
+ .format("blue|255,0,255|absolute|20.0|95.0|below|66.0");
+ fc = FeatureColour.parseJalviewFeatureColour(descriptor);
+ assertTrue(fc.isGraduatedColour());
+ }
+}
--- /dev/null
+package jalview.schemes;
+
+import static org.testng.AssertJUnit.assertEquals;
+import static org.testng.AssertJUnit.assertNull;
+import static org.testng.AssertJUnit.assertSame;
+
+import java.awt.Color;
+
+import org.testng.annotations.Test;
+public class UserColourSchemeTest
+{
+
+ @Test(groups = "Functional")
+ public void testGetColourFromString()
+ {
+ /*
+ * by colour name - if known to AWT, and included in
+ *
+ * @see ColourSchemeProperty.getAWTColorFromName()
+ */
+ assertSame(Color.RED, UserColourScheme.getColourFromString("red"));
+ assertSame(Color.RED, UserColourScheme.getColourFromString("Red"));
+ assertSame(Color.RED, UserColourScheme.getColourFromString(" RED "));
+
+ /*
+ * by RGB hex code
+ */
+ String hexColour = Integer.toHexString(Color.RED.getRGB() & 0xffffff);
+ assertEquals(Color.RED, UserColourScheme.getColourFromString(hexColour));
+ // 'hex' prefixes _not_ wanted here
+ assertNull(UserColourScheme.getColourFromString("0x" + hexColour));
+ assertNull(UserColourScheme.getColourFromString("#" + hexColour));
+
+ /*
+ * by RGB triplet
+ */
+ String rgb = String.format("%d,%d,%d", Color.red.getRed(),
+ Color.red.getGreen(), Color.red.getBlue());
+ assertEquals(Color.RED, UserColourScheme.getColourFromString(rgb));
+
+ /*
+ * odds and ends
+ */
+ assertNull(UserColourScheme.getColourFromString(null));
+ assertNull(UserColourScheme.getColourFromString("rubbish"));
+ assertEquals(Color.WHITE, UserColourScheme.getColourFromString("-1"));
+ assertNull(UserColourScheme.getColourFromString(String
+ .valueOf(Integer.MAX_VALUE)));
+ }
+}
@Test(groups = { "Functional" })
public void compareTransferredToRefPDBAnnot() throws Exception
{
- StructureViewSettings.setShowSeqFeatures(true);
+ StructureImportSettings.setShowSeqFeatures(true);
AlignFrame ref = new FileLoader(false)
.LoadFileWaitTillLoaded("test/jalview/ext/jmol/1QCF.pdb",
jalview.io.FormatAdapter.FILE);
import jalview.datamodel.SequenceI;
import jalview.io.FormatAdapter;
import jalview.io.StructureFile;
+import jalview.util.MapList;
import java.util.ArrayList;
import java.util.List;
@BeforeMethod(alwaysRun = true)
public void setUp()
{
- StructureViewSettings.setShowSeqFeatures(true);
+ StructureImportSettings.setShowSeqFeatures(true);
ssm = new StructureSelectionManager();
}
public void testRegisterMapping()
{
AlignedCodonFrame acf1 = new AlignedCodonFrame();
+ acf1.addMap(new Sequence("s1", "ttt"), new Sequence("p1", "p"),
+ new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1));
AlignedCodonFrame acf2 = new AlignedCodonFrame();
+ acf2.addMap(new Sequence("s2", "ttt"), new Sequence("p2", "p"),
+ new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1));
ssm.registerMapping(acf1);
assertEquals(1, ssm.getSequenceMappings().size());
public void testRegisterMappings()
{
AlignedCodonFrame acf1 = new AlignedCodonFrame();
+ acf1.addMap(new Sequence("s1", "ttt"), new Sequence("p1", "p"),
+ new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1));
AlignedCodonFrame acf2 = new AlignedCodonFrame();
+ acf2.addMap(new Sequence("s2", "ttt"), new Sequence("p2", "p"),
+ new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1));
AlignedCodonFrame acf3 = new AlignedCodonFrame();
+ acf3.addMap(new Sequence("s3", "ttt"), new Sequence("p3", "p"),
+ new MapList(new int[] { 1, 3 }, new int[] { 1, 1 }, 1, 1));
List<AlignedCodonFrame> set1 = new ArrayList<AlignedCodonFrame>();
set1.add(acf1);
import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceI;
+import java.util.List;
+
import org.testng.annotations.Test;
public class DBRefUtilsTest
ref5.setMap(new Mapping(new MapList(new int[] { 1, 1 }, new int[] { 1,
1 }, 1, 1)));
- DBRefEntry[] matches = DBRefUtils.searchRefs(new DBRefEntry[] { ref1,
+ List<DBRefEntry> matches = DBRefUtils.searchRefs(new DBRefEntry[] {
+ ref1,
ref2, ref3, ref4, ref5 }, target);
- assertEquals(3, matches.length);
- assertSame(ref1, matches[0]);
- assertSame(ref2, matches[1]);
- assertSame(ref5, matches[2]);
+ assertEquals(3, matches.size());
+ assertSame(ref1, matches.get(0));
+ assertSame(ref2, matches.get(1));
+ assertSame(ref5, matches.get(2));
}
/**
new int[] { 1, 1 }, 2, 2));
ref3.setMap(map3);
- DBRefEntry[] matches = DBRefUtils.searchRefs(new DBRefEntry[] { ref1,
+ List<DBRefEntry> matches = DBRefUtils.searchRefs(new DBRefEntry[] {
+ ref1,
ref2, ref3 }, target);
- assertEquals(2, matches.length);
- assertSame(ref1, matches[0]);
- assertSame(ref2, matches[1]);
+ assertEquals(2, matches.size());
+ assertSame(ref1, matches.get(0));
+ assertSame(ref2, matches.get(1));
}
/**
ref5.setMap(new Mapping(new MapList(new int[] { 1, 1 }, new int[] { 1,
1 }, 1, 1)));
- DBRefEntry[] matches = DBRefUtils.searchRefs(new DBRefEntry[] { ref1,
- ref2, ref3, ref4, ref5 }, "A1234");
- assertEquals(3, matches.length);
- assertSame(ref1, matches[0]);
- assertSame(ref2, matches[1]);
- assertSame(ref5, matches[2]);
+ DBRefEntry[] dbrefs = new DBRefEntry[] { ref1,
+ ref2, ref3, ref4, ref5 };
+ List<DBRefEntry> matches = DBRefUtils.searchRefs(dbrefs, "A1234");
+ assertEquals(3, matches.size());
+ assertSame(ref1, matches.get(0));
+ assertSame(ref2, matches.get(1));
+ assertSame(ref5, matches.get(2));
+ }
+
+ /**
+ * Test the method that searches for matches references - case when we are
+ * matching a reference with null (any) accession id
+ */
+ @Test(groups = { "Functional" })
+ public void testSearchRefs_wildcardAccessionid()
+ {
+ DBRefEntry target = new DBRefEntry("EMBL", "2", null);
+
+ DBRefEntry ref1 = new DBRefEntry("EMBL", "1", "A1234"); // matches
+ // constructor changes embl to EMBL
+ DBRefEntry ref2 = new DBRefEntry("embl", "1", "A1235"); // matches
+ // constructor does not upper-case accession id
+ DBRefEntry ref3 = new DBRefEntry("EMBL", "1", "A1236"); // matches
+ DBRefEntry ref4 = new DBRefEntry("EMBLCDS", "1", "A1234"); // no match
+ // ref5 matches although it has a mapping - ignored
+ DBRefEntry ref5 = new DBRefEntry("EMBL", "1", "A1237");
+ ref5.setMap(new Mapping(new MapList(new int[] { 1, 1 }, new int[] { 1,
+ 1 }, 1, 1)));
+
+ List<DBRefEntry> matches = DBRefUtils.searchRefs(new DBRefEntry[] {
+ ref1,
+ ref2, ref3, ref4, ref5 }, target);
+ assertEquals(4, matches.size());
+ assertSame(ref1, matches.get(0));
+ assertSame(ref2, matches.get(1));
+ assertSame(ref3, matches.get(2));
+ assertSame(ref5, matches.get(3));
}
}
s);
}
+ /**
+ * Test that confirms adding a map twice does nothing
+ */
+ @Test(groups = { "Functional" })
+ public void testAddMapList_sameMap()
+ {
+ MapList ml = new MapList(new int[] { 11, 15, 20, 25, 35, 30 },
+ new int[] { 72, 22 }, 1, 3);
+ String before = ml.toString();
+ ml.addMapList(ml);
+ assertEquals(before, ml.toString());
+ ml.addMapList(new MapList(ml));
+ assertEquals(before, ml.toString());
+ }
+
@Test(groups = { "Functional" })
public void testAddMapList_contiguous()
{
assertEquals(0, result.size());
}
+ /**
+ * just like the one above, but this time, we provide a set of sequences to
+ * subselect the mapping search
+ */
+ @Test(groups = { "Functional" })
+ public void testFindMappingsBetweenSequenceAndOthers()
+ {
+ SequenceI seq1 = new Sequence("Seq1", "ABC");
+ SequenceI seq2 = new Sequence("Seq2", "ABC");
+ SequenceI seq3 = new Sequence("Seq3", "ABC");
+ SequenceI seq4 = new Sequence("Seq4", "ABC");
+ seq1.createDatasetSequence();
+ seq2.createDatasetSequence();
+ seq3.createDatasetSequence();
+ seq4.createDatasetSequence();
+
+ /*
+ * Create mappings from seq1 to seq2, seq2 to seq1, seq3 to seq1
+ */
+ AlignedCodonFrame acf1 = new AlignedCodonFrame();
+ MapList map = new MapList(new int[] { 1, 3 }, new int[] { 1, 3 }, 1, 1);
+ acf1.addMap(seq1.getDatasetSequence(), seq2.getDatasetSequence(), map);
+ AlignedCodonFrame acf2 = new AlignedCodonFrame();
+ acf2.addMap(seq2.getDatasetSequence(), seq1.getDatasetSequence(), map);
+ AlignedCodonFrame acf3 = new AlignedCodonFrame();
+ acf3.addMap(seq3.getDatasetSequence(), seq1.getDatasetSequence(), map);
+
+ List<AlignedCodonFrame> mappings = new ArrayList<AlignedCodonFrame>();
+ mappings.add(acf1);
+ mappings.add(acf2);
+ mappings.add(acf3);
+
+ /*
+ * Seq1 has three mappings
+ */
+ List<AlignedCodonFrame> result = MappingUtils
+ .findMappingsForSequenceAndOthers(seq1, mappings,
+ new Alignment(new SequenceI[] { seq1, seq2 }));
+ assertTrue(result.contains(acf1));
+ assertTrue(result.contains(acf2));
+ assertFalse("Did not expect to find mapping acf3 - subselect failed",
+ result.contains(acf3));
+ assertEquals(2, result.size());
+ }
+
@Test(groups = { "Functional" })
public void testMapEditCommand()
{
import jalview.bin.Cache;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.SequenceI;
+import jalview.structure.StructureImportSettings;
import jalview.ws.seqfetcher.DbSourceProxy;
import java.util.List;
@Test(groups = { "Network" }, enabled = true)
public void testRnaSeqRetrieve() throws Exception
{
+ Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
+ Boolean.TRUE.toString());
+ Cache.applicationProperties.setProperty("DEFAULT_STRUCTURE_FORMAT",
+ "PDB");
List<DbSourceProxy> sps = sf.getSourceProxy("PDB");
AlignmentI response = sps.get(0).getSequenceRecords("2GIS");
assertTrue(response != null);
{
Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
Boolean.TRUE.toString());
+ StructureImportSettings.setCurrentDefaultFormat("PDB");
+
testRetrieveProteinSeqFromPDB();
}
public void testmmCifSeqRetrieve() throws Exception
{
Cache.applicationProperties.setProperty("STRUCT_FROM_PDB",
- Boolean.FALSE.toString());
+ Boolean.TRUE.toString());
+ StructureImportSettings.setCurrentDefaultFormat("mmCIF");
testRetrieveProteinSeqFromPDB();
}
package jalview.ws;
+import jalview.analysis.CrossRef;
import jalview.datamodel.Alignment;
import jalview.datamodel.AlignmentI;
import jalview.datamodel.DBRefSource;
// TODO: extracted from SequenceFetcher - convert to proper unit test with
// assertions
- AlignmentI ds = null;
- Vector<Object[]> noProds = new Vector<Object[]>();
String usage = "SequenceFetcher.main [-nodas] [<DBNAME> [<ACCNO>]]\n"
+ "With no arguments, all DbSources will be queried with their test Accession number.\n"
+ "With one argument, the argument will be resolved to one or more db sources and each will be queried with their test accession only.\n"
{
List<DbSourceProxy> sps = new SequenceFetcher(withDas)
.getSourceProxy(argv[0]);
-
+
if (sps != null)
{
for (DbSourceProxy sp : sps)
AlignmentI al = null;
try
{
- al = sp.getSequenceRecords(argv.length > 1 ? argv[1] : sp
+ testRetrieval(argv[0], sp,
+ argv.length > 1 ? argv[1] : sp
.getTestQuery());
} catch (Exception e)
{
+ (argv.length > 1 ? argv[1] : sp.getTestQuery())
+ " from " + argv[0] + "\nUsage: " + usage);
}
- SequenceI[] prod = al.getSequencesArray();
- if (al != null)
- {
- for (int p = 0; p < prod.length; p++)
- {
- System.out.println("Prod " + p + ": "
- + prod[p].getDisplayId(true) + " : "
- + prod[p].getDescription());
- }
- }
}
return;
}
}
for (DbSourceProxy sp : sfetcher.getSourceProxy(db))
{
- System.out.println("Source: " + sp.getDbName() + " (" + db
- + "): retrieving test:" + sp.getTestQuery());
- AlignmentI al = null;
- try
+ testRetrieval(db, sp, sp.getTestQuery());
+ }
+ }
+
+ }
+
+ private static void testRetrieval(String db, DbSourceProxy sp,
+ String testQuery)
+ {
+ AlignmentI ds = null;
+ Vector<Object[]> noProds = new Vector<Object[]>();
+ System.out.println("Source: " + sp.getDbName() + " (" + db
+ + "): retrieving test:" + sp.getTestQuery());
+ {
+ AlignmentI al = null;
+ try
+ {
+ al = sp.getSequenceRecords(testQuery);
+ if (al != null && al.getHeight() > 0)
{
- al = sp.getSequenceRecords(sp.getTestQuery());
- if (al != null && al.getHeight() > 0)
+ boolean dna = sp.isDnaCoding();
+ al.setDataset(null);
+ AlignmentI alds = al.getDataset();
+ // try and find products
+ CrossRef crossRef = new CrossRef(al.getSequencesArray(), alds);
+ List<String> types = crossRef.findXrefSourcesForSequences(dna);
+ if (types != null)
{
- boolean dna = sp.isDnaCoding();
- // try and find products
- String types[] = jalview.analysis.CrossRef
- .findSequenceXrefTypes(dna, al.getSequencesArray());
- if (types != null)
+ System.out.println("Xref Types for: " + (dna ? "dna" : "prot"));
+ for (String source : types)
{
- System.out.println("Xref Types for: "
- + (dna ? "dna" : "prot"));
- for (int t = 0; t < types.length; t++)
+ System.out.println("Type: " + source);
+ SequenceI[] prod = crossRef.findXrefSequences(source, dna)
+ .getSequencesArray();
+ System.out.println("Found "
+ + ((prod == null) ? "no" : "" + prod.length)
+ + " products");
+ if (prod != null)
{
- System.out.println("Type: " + types[t]);
- SequenceI[] prod = jalview.analysis.CrossRef
- .findXrefSequences(al.getSequencesArray(), dna,
- types[t], null)
- .getSequencesArray();
- System.out.println("Found "
- + ((prod == null) ? "no" : "" + prod.length)
- + " products");
- if (prod != null)
+ for (int p = 0; p < prod.length; p++)
{
- for (int p = 0; p < prod.length; p++)
- {
- System.out.println("Prod " + p + ": "
- + prod[p].getDisplayId(true));
- }
+ System.out.println("Prod " + p + ": "
+ + prod[p].getDisplayId(true));
}
}
}
- else
- {
- noProds.addElement((dna ? new Object[] { al, al }
- : new Object[] { al }));
- }
-
- }
- } catch (Exception ex)
- {
- System.out.println("ERROR:Failed to retrieve test query.");
- ex.printStackTrace(System.out);
- }
-
- if (al == null)
- {
- System.out.println("ERROR:No alignment retrieved.");
- StringBuffer raw = sp.getRawRecords();
- if (raw != null)
- {
- System.out.println(raw.toString());
}
else
{
- System.out.println("ERROR:No Raw results.");
+ noProds.addElement((dna ? new Object[] { al, al }
+ : new Object[] { al }));
}
+
+ }
+ } catch (Exception ex)
+ {
+ System.out.println("ERROR:Failed to retrieve test query.");
+ ex.printStackTrace(System.out);
+ }
+
+ if (al == null)
+ {
+ System.out.println("ERROR:No alignment retrieved.");
+ StringBuffer raw = sp.getRawRecords();
+ if (raw != null)
+ {
+ System.out.println(raw.toString());
}
else
{
- System.out.println("Retrieved " + al.getHeight() + " sequences.");
- for (int s = 0; s < al.getHeight(); s++)
- {
- SequenceI sq = al.getSequenceAt(s);
- while (sq.getDatasetSequence() != null)
- {
- sq = sq.getDatasetSequence();
-
- }
- if (ds == null)
- {
- ds = new Alignment(new SequenceI[] { sq });
-
- }
- else
- {
- ds.addSequence(sq);
- }
- }
+ System.out.println("ERROR:No Raw results.");
+ }
+ }
+ else
+ {
+ System.out.println("Retrieved " + al.getHeight() + " sequences.");
+ if (ds == null)
+ {
+ ds = al.getDataset();
+ }
+ else
+ {
+ ds.append(al.getDataset());
+ al.setDataset(ds);
}
- System.out.flush();
- System.err.flush();
-
}
- if (noProds.size() > 0)
+ System.out.flush();
+ System.err.flush();
+ }
+ if (noProds.size() > 0)
+ {
+ Enumeration<Object[]> ts = noProds.elements();
+ while (ts.hasMoreElements())
+
{
- Enumeration<Object[]> ts = noProds.elements();
- while (ts.hasMoreElements())
-
+ Object[] typeSq = ts.nextElement();
+ boolean dna = (typeSq.length > 1);
+ AlignmentI al = (AlignmentI) typeSq[0];
+ System.out.println("Trying getProducts for "
+ + al.getSequenceAt(0).getDisplayId(true));
+ System.out.println("Search DS Xref for: " + (dna ? "dna" : "prot"));
+ // have a bash at finding the products amongst all the retrieved
+ // sequences.
+ SequenceI[] seqs = al.getSequencesArray();
+ Alignment prodal = new CrossRef(seqs, ds).findXrefSequences(null,
+ dna);
+ System.out.println("Found "
+ + ((prodal == null) ? "no" : "" + prodal.getHeight())
+ + " products");
+ if (prodal != null)
{
- Object[] typeSq = ts.nextElement();
- boolean dna = (typeSq.length > 1);
- AlignmentI al = (AlignmentI) typeSq[0];
- System.out.println("Trying getProducts for "
- + al.getSequenceAt(0).getDisplayId(true));
- System.out.println("Search DS Xref for: "
- + (dna ? "dna" : "prot"));
- // have a bash at finding the products amongst all the retrieved
- // sequences.
- SequenceI[] seqs = al.getSequencesArray();
- Alignment prodal = jalview.analysis.CrossRef.findXrefSequences(
- seqs, dna, null, ds);
- System.out.println("Found "
- + ((prodal == null) ? "no" : "" + prodal.getHeight())
- + " products");
- if (prodal != null)
+ SequenceI[] prod = prodal.getSequencesArray(); // note
+ // should
+ // test
+ // rather
+ // than
+ // throw
+ // away
+ // codon
+ // mapping
+ // (if
+ // present)
+ for (int p = 0; p < prod.length; p++)
{
- SequenceI[] prod = prodal.getSequencesArray(); // note
- // should
- // test
- // rather
- // than
- // throw
- // away
- // codon
- // mapping
- // (if
- // present)
- for (int p = 0; p < prod.length; p++)
- {
- System.out.println("Prod " + p + ": "
- + prod[p].getDisplayId(true));
- }
+ System.out.println("Prod " + p + ": "
+ + prod[p].getDisplayId(true));
}
}
-
}
-
}
}
-
}
@BeforeClass(alwaysRun = true)
public static void setUpBeforeClass() throws Exception
{
+ Cache.loadProperties("test/jalview/io/testProps.jvprops");
Cache.initLogger();
disc = JalviewJabawsTestUtils.getJabawsDiscoverer();
}
*/
jf.addWindowListener(new WindowAdapter()
{
+ @Override
public void windowClosing(WindowEvent e)
{
thr.interrupt();
import static org.testng.AssertJUnit.assertNotNull;
import static org.testng.AssertJUnit.assertTrue;
+import jalview.bin.Cache;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.io.AnnotationFile;
@BeforeClass(inheritGroups = true)
public static void setUpBeforeClass() throws Exception
{
-
- jalview.bin.Cache.initLogger();
+ Cache.loadProperties("test/jalview/io/testProps.jvprops");
+ Cache.initLogger();
disc = JalviewJabawsTestUtils.getJabawsDiscoverer();
iupreds = new ArrayList<Jws2Instance>();
for (Jws2Instance svc : disc.getServices())
{
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
}
return getJabawsDiscoverer(true);
}
+ /**
+ * Returns a service discoverer that queries localhost and compbio urls.
+ * <p>
+ * If using this method, be sure to have read-only Jalview properties, to
+ * avoid writing the test urls to .jalview_properties. This can be done by
+ * either
+ * <ul>
+ * <li>running Jalview main with arguments -props propFileName</li>
+ * <li>calling Cache.loadProperties(filename)</li>
+ * <ul>
+ *
+ * @param localhost
+ * @return
+ */
public static Jws2Discoverer getJabawsDiscoverer(boolean localhost)
{
jalview.ws.jws2.Jws2Discoverer disc = jalview.ws.jws2.Jws2Discoverer
import static org.testng.AssertJUnit.assertNotNull;
import static org.testng.AssertJUnit.assertTrue;
+import jalview.bin.Cache;
import jalview.datamodel.AlignmentI;
import jalview.gui.Jalview2XML;
import jalview.io.AnnotationFile;
@BeforeClass(alwaysRun = true)
public static void setUpBeforeClass() throws Exception
{
-
- jalview.bin.Cache.initLogger();
+ Cache.loadProperties("test/jalview/io/testProps.jvprops");
+ Cache.initLogger();
disc = JalviewJabawsTestUtils.getJabawsDiscoverer(false);
for (Jws2Instance svc : disc.getServices())
assertNotNull("Couldn't load test data ('" + testseqs + "')", af);
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
if (af != null)
import static org.testng.AssertJUnit.assertNotNull;
import static org.testng.AssertJUnit.assertTrue;
+import jalview.bin.Cache;
import jalview.datamodel.AlignmentAnnotation;
import jalview.datamodel.AlignmentI;
import jalview.gui.Jalview2XML;
import jalview.ws.params.AutoCalcSetting;
import java.awt.Component;
+import java.io.File;
import java.util.ArrayList;
import java.util.List;
public class RNAStructExportImport
{
+ private static final String JAR_FILE_NAME = "testRnalifold_param.jar";
+
public static String testseqs = "examples/RF00031_folded.stk";
public static Jws2Discoverer disc;
@BeforeClass(alwaysRun = true)
public static void setUpBeforeClass() throws Exception
{
-
- jalview.bin.Cache.initLogger();
+ Cache.loadProperties("test/jalview/io/testProps.jvprops");
+ Cache.initLogger();
disc = JalviewJabawsTestUtils.getJabawsDiscoverer(false);
for (Jws2Instance svc : disc.getServices())
// public?
}
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
if (af != null)
{
af.setVisible(false);
af.dispose();
+ File f = new File(JAR_FILE_NAME);
+ if (f.exists())
+ {
+ f.delete();
+ }
}
}
// write out parameters
jalview.gui.AlignFrame nalf = null;
assertTrue("Couldn't write out the Jar file",
- new Jalview2XML(false).saveAlignment(af,
- "testRnalifold_param.jar", "trial parameter writeout"));
+ new Jalview2XML(false).saveAlignment(af, JAR_FILE_NAME,
+ "trial parameter writeout"));
assertTrue("Couldn't read back the Jar file", (nalf = new Jalview2XML(
- false).loadJalviewAlign("testRnalifold_param.jar")) != null);
+ false).loadJalviewAlign(JAR_FILE_NAME)) != null);
if (nalf != null)
{
AutoCalcSetting acs = af.getViewport().getCalcIdSettingsFor(
public static void setUpBeforeClass() throws Exception
{
serviceTests.add("AAConWS".toLowerCase());
+ Cache.loadProperties("test/jalview/io/testProps.jvprops");
Cache.initLogger();
disc = JalviewJabawsTestUtils.getJabawsDiscoverer();
}
/**
* @throws java.lang.Exception
*/
- @AfterClass
+ @AfterClass(alwaysRun = true)
public static void tearDownAfterClass() throws Exception
{
}
.getMap().getMappedWidth(), 1);
assertEquals("Expected local reference map to be 3 nucleotides", dr[0]
.getMap().getWidth(), 3);
- AlignmentI sprods = CrossRef.findXrefSequences(
- alsq.getSequencesArray(), true, dr[0].getSource(), alsq);
+ AlignmentI sprods = new CrossRef(alsq.getSequencesArray(), alsq)
+ .findXrefSequences(dr[0].getSource(), true);
assertNotNull(
"Couldn't recover cross reference sequence from dataset. Was it ever added ?",
sprods);
*/
package jalview.ws.sifts;
+import jalview.api.DBRefEntryI;
import jalview.datamodel.DBRefEntry;
+import jalview.datamodel.DBRefSource;
import jalview.datamodel.Sequence;
import jalview.datamodel.SequenceI;
+import jalview.io.AppletFormatAdapter;
+import jalview.structure.StructureMapping;
+import jalview.xml.binding.sifts.Entry.Entity;
-import java.io.ByteArrayOutputStream;
import java.io.File;
import java.io.IOException;
-import java.io.PrintStream;
+import java.util.ArrayList;
import java.util.HashMap;
import org.testng.Assert;
import org.testng.annotations.BeforeTest;
import org.testng.annotations.Test;
+import MCview.Atom;
import MCview.PDBfile;
public class SiftsClientTest
{
- private final ByteArrayOutputStream outContent = new ByteArrayOutputStream();
public static final String DEFAULT_SIFTS_DOWNLOAD_DIR = System
.getProperty("user.home")
@BeforeTest(alwaysRun = true)
public void populateExpectedMapping() throws SiftsException
{
- for (int x = 1; x <= 97; x++)
- {
- expectedMapping.put(50 + x, new int[] { x, u });
- }
+ expectedMapping.put(51, new int[] { 1, 2 });
+ expectedMapping.put(52, new int[] { 2, 7 });
+ expectedMapping.put(53, new int[] { 3, 12 });
+ expectedMapping.put(54, new int[] { 4, 24 });
+ expectedMapping.put(55, new int[] { 5, 33 });
+ expectedMapping.put(56, new int[] { 6, 40 });
+ expectedMapping.put(57, new int[] { 7, 47 });
+ expectedMapping.put(58, new int[] { 8, 55 });
+ expectedMapping.put(59, new int[] { 9, 62 });
+ expectedMapping.put(60, new int[] { 10, 69 });
+ expectedMapping.put(61, new int[] { 11, 76 });
+ expectedMapping.put(62, new int[] { 12, 83 });
+ expectedMapping.put(63, new int[] { 13, 87 });
+ expectedMapping.put(64, new int[] { 14, 95 });
+ expectedMapping.put(65, new int[] { 15, 102 });
+ expectedMapping.put(66, new int[] { 16, 111 });
+ expectedMapping.put(67, new int[] { 17, 122 });
+ expectedMapping.put(68, new int[] { 18, 131 });
+ expectedMapping.put(69, new int[] { 19, 137 });
+ expectedMapping.put(70, new int[] { 20, 144 });
+ expectedMapping.put(71, new int[] { 21, 152 });
+ expectedMapping.put(72, new int[] { 22, 160 });
+ expectedMapping.put(73, new int[] { 23, 167 });
+ expectedMapping.put(74, new int[] { 24, 179 });
+ expectedMapping.put(75, new int[] { 25, 187 });
+ expectedMapping.put(76, new int[] { 26, 195 });
+ expectedMapping.put(77, new int[] { 27, 203 });
+ expectedMapping.put(78, new int[] { 28, 208 });
+ expectedMapping.put(79, new int[] { 29, 213 });
+ expectedMapping.put(80, new int[] { 30, 222 });
+ expectedMapping.put(81, new int[] { 31, 231 });
+ expectedMapping.put(82, new int[] { 32, 240 });
+ expectedMapping.put(83, new int[] { 33, 244 });
+ expectedMapping.put(84, new int[] { 34, 252 });
+ expectedMapping.put(85, new int[] { 35, 260 });
+ expectedMapping.put(86, new int[] { 36, 268 });
+ expectedMapping.put(87, new int[] { 37, 275 });
+ expectedMapping.put(88, new int[] { 38, 287 });
+ expectedMapping.put(89, new int[] { 39, 293 });
+ expectedMapping.put(90, new int[] { 40, 299 });
+ expectedMapping.put(91, new int[] { 41, 310 });
+ expectedMapping.put(92, new int[] { 42, 315 });
+ expectedMapping.put(93, new int[] { 43, 319 });
+ expectedMapping.put(94, new int[] { 44, 325 });
+ expectedMapping.put(95, new int[] { 45, 331 });
+ expectedMapping.put(96, new int[] { 46, 337 });
+ expectedMapping.put(97, new int[] { 47, 343 });
+ expectedMapping.put(98, new int[] { 48, 349 });
+ expectedMapping.put(99, new int[] { 49, 354 });
+ expectedMapping.put(100, new int[] { 50, 358 });
+ expectedMapping.put(101, new int[] { 51, 367 });
+ expectedMapping.put(102, new int[] { 52, 375 });
+ expectedMapping.put(103, new int[] { 53, 384 });
+ expectedMapping.put(104, new int[] { 54, 391 });
+ expectedMapping.put(105, new int[] { 55, 395 });
+ expectedMapping.put(106, new int[] { 56, 401 });
+ expectedMapping.put(107, new int[] { 57, 409 });
+ expectedMapping.put(108, new int[] { 58, 417 });
+ expectedMapping.put(109, new int[] { 59, 426 });
+ expectedMapping.put(110, new int[] { 60, 434 });
+ expectedMapping.put(111, new int[] { 61, 442 });
+ expectedMapping.put(112, new int[] { 62, 451 });
+ expectedMapping.put(113, new int[] { 63, 457 });
+ expectedMapping.put(114, new int[] { 64, 468 });
+ expectedMapping.put(115, new int[] { 65, 476 });
+ expectedMapping.put(116, new int[] { 66, 484 });
+ expectedMapping.put(117, new int[] { 67, 492 });
+ expectedMapping.put(118, new int[] { 68, 500 });
+ expectedMapping.put(119, new int[] { 69, 509 });
+ expectedMapping.put(120, new int[] { 70, 517 });
+ expectedMapping.put(121, new int[] { 71, 525 });
+ expectedMapping.put(122, new int[] { 72, 534 });
+ expectedMapping.put(123, new int[] { 73, 538 });
+ expectedMapping.put(124, new int[] { 74, 552 });
+ expectedMapping.put(125, new int[] { 75, 559 });
+ expectedMapping.put(126, new int[] { 76, 567 });
+ expectedMapping.put(127, new int[] { 77, 574 });
+ expectedMapping.put(128, new int[] { 78, 580 });
+ expectedMapping.put(129, new int[] { 79, 585 });
+ expectedMapping.put(130, new int[] { 80, 590 });
+ expectedMapping.put(131, new int[] { 81, 602 });
+ expectedMapping.put(132, new int[] { 82, 609 });
+ expectedMapping.put(133, new int[] { 83, 616 });
+ expectedMapping.put(134, new int[] { 84, 622 });
+ expectedMapping.put(135, new int[] { 85, 630 });
+ expectedMapping.put(136, new int[] { 86, 637 });
+ expectedMapping.put(137, new int[] { 87, 644 });
+ expectedMapping.put(138, new int[] { 88, 652 });
+ expectedMapping.put(139, new int[] { 89, 661 });
+ expectedMapping.put(140, new int[] { 90, 668 });
+ expectedMapping.put(141, new int[] { 91, 678 });
+ expectedMapping.put(142, new int[] { 92, 687 });
+ expectedMapping.put(143, new int[] { 93, 696 });
+ expectedMapping.put(144, new int[] { 94, 705 });
+ expectedMapping.put(145, new int[] { 95, 714 });
+ expectedMapping.put(146, new int[] { 96, 722 });
+ expectedMapping.put(147, new int[] { 97, 729 });
}
@BeforeTest(alwaysRun = true)
{
// SIFTs entries are updated weekly - so use saved SIFTs file to enforce
// test reproducibility
+ new SiftsSettings();
SiftsSettings.setSiftDownloadDirectory(jalview.bin.Cache.getDefault(
"sifts_download_dir", DEFAULT_SIFTS_DOWNLOAD_DIR));
-
- File testSiftsFile = new File("test/jalview/io/" + testPDBId
- + ".xml.gz");
- PDBfile pdbFile = new PDBfile(false, false, false);
- pdbFile.setId(testPDBId);
- siftsClient = new SiftsClient(pdbFile, testSiftsFile);
+ SiftsSettings.setMapWithSifts(true);
+ SiftsSettings.setCacheThresholdInDays("2");
+ SiftsSettings.setFailSafePIDThreshold("70");
+ PDBfile pdbFile;
+ try
+ {
+ pdbFile = new PDBfile(false, false, false, "test/jalview/io/"
+ + testPDBId + ".pdb", AppletFormatAdapter.FILE);
+ siftsClient = new SiftsClient(pdbFile);
+ } catch (Exception e)
+ {
+ e.printStackTrace();
+ }
}
@AfterTest(alwaysRun = true)
siftsClient = null;
}
- @BeforeTest(alwaysRun = true)
- public void setUpStreams()
- {
- System.setOut(new PrintStream(outContent));
- }
-
- @AfterTest(alwaysRun = true)
- public void cleanUpStreams()
- {
- System.setOut(null);
- }
-
@Test(groups = { "Functional" })
public void getSIFTsFileTest() throws SiftsException
{
- Assert.assertTrue(SiftsClient.deleteSiftsFileByPDBId(testPDBId));
- SiftsClient.getSiftsFile(testPDBId);
- Assert.assertFalse(outContent.toString().contains(
- ">>> SIFTS File already downloaded for " + testPDBId));
-
- // test for SIFTs file caching
- SiftsClient.getSiftsFile(testPDBId);
- Assert.assertTrue(outContent.toString().contains(
- ">>> SIFTS File already downloaded for " + testPDBId));
+ File siftsFile;
+ try
+ {
+ siftsFile = SiftsClient.downloadSiftsFile(testPDBId);
+ FileAssert.assertFile(siftsFile);
+ // test for SIFTs file caching
+ SiftsSettings.setCacheThresholdInDays("0");
+ siftsFile = SiftsClient.getSiftsFile(testPDBId);
+ FileAssert.assertFile(siftsFile);
+ SiftsSettings.setCacheThresholdInDays("2");
+ } catch (IOException e)
+ {
+ e.printStackTrace();
+ }
}
@Test(groups = { "Functional" })
}
}
+
@Test(groups = { "Functional" })
public void getAllMappingAccessionTest()
{
HashMap<Integer, int[]> actualMapping = siftsClient.getGreedyMapping(
"A", testSeq,
null);
- Assert.assertEquals(actualMapping, expectedMapping);
Assert.assertEquals(testSeq.getStart(), 1);
Assert.assertEquals(testSeq.getEnd(), 147);
+ Assert.assertEquals(actualMapping, expectedMapping);
} catch (Exception e)
{
e.printStackTrace();
@Test(groups = { "Functional" })
private void getAtomIndexTest()
{
- // siftsClient.getAtomIndex(1, null);
- // Assert.assertTrue(true);
+ ArrayList<Atom> atoms = new ArrayList<Atom>();
+ Atom atom = new Atom(u, u, u);
+ atom.resNumber = 43;
+ atom.atomIndex = 7;
+ atoms.add(atom);
+ int actualAtomIndex = siftsClient.getAtomIndex(1, atoms);
+ Assert.assertEquals(actualAtomIndex, -1);
+ actualAtomIndex = siftsClient.getAtomIndex(43, atoms);
+ Assert.assertEquals(actualAtomIndex, 7);
}
@Test(
}
- @Test(groups = { "Functional" })
- private void populateAtomPositionsTest()
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ private void populateAtomPositionsNullTest1()
+ throws IllegalArgumentException, SiftsException
{
+ siftsClient.populateAtomPositions(null, null);
+ }
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ private void populateAtomPositionsNullTest2()
+ throws IllegalArgumentException, SiftsException
+ {
+ siftsClient.populateAtomPositions("A", null);
}
@Test(groups = { "Functional" })
public void getValidSourceDBRefTest()
{
+ try
+ {
+ DBRefEntryI actualValidSrcDBRef = siftsClient
+ .getValidSourceDBRef(testSeq);
+ DBRefEntryI expectedDBRef = new DBRefEntry();
+ expectedDBRef.setSource(DBRefSource.UNIPROT);
+ expectedDBRef.setAccessionId("P00221");
+ expectedDBRef.setStartRes(1);
+ expectedDBRef.setEndRes(147);
+ expectedDBRef.setVersion("");
+ Assert.assertEquals(actualValidSrcDBRef, expectedDBRef);
+ } catch (Exception e)
+ {
+ }
+ }
+
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ public void getValidSourceDBRefExceptionTest() throws SiftsException
+ {
+ SequenceI invalidTestSeq = new Sequence("testSeq", "ABCDEFGH");
+ try
+ {
+ siftsClient.getValidSourceDBRef(invalidTestSeq);
+ } catch (SiftsException e)
+ {
+ throw new SiftsException(e.getMessage());
+ }
+ }
+
+ @Test(
+ groups = { "Functional" },
+ expectedExceptions = SiftsException.class)
+ public void getValidSourceDBRefExceptionXTest() throws SiftsException
+ {
+ SequenceI invalidTestSeq = new Sequence("testSeq", "ABCDEFGH");
+ DBRefEntry invalidDBRef = new DBRefEntry();
+ invalidDBRef.setAccessionId("BLAR");
+ invalidTestSeq.addDBRef(invalidDBRef);
+ try
+ {
+ siftsClient.getValidSourceDBRef(invalidTestSeq);
+ } catch (SiftsException e)
+ {
+ throw new SiftsException(e.getMessage());
+ }
}
@Test(groups = { "Functional" })
public void isValidDBRefEntryTest()
{
+ DBRefEntryI validDBRef = new DBRefEntry();
+ validDBRef.setSource(DBRefSource.UNIPROT);
+ validDBRef.setAccessionId("P00221");
+ validDBRef.setStartRes(1);
+ validDBRef.setEndRes(147);
+ validDBRef.setVersion("");
+ Assert.assertTrue(siftsClient.isValidDBRefEntry(validDBRef));
+ }
+
+ @Test(groups = { "Functional" })
+ public void getSiftsStructureMappingTest()
+ {
+ try
+ {
+ Assert.assertTrue(SiftsSettings.isMapWithSifts());
+ StructureMapping strucMapping = siftsClient.getSiftsStructureMapping(
+ testSeq, testPDBId, "A");
+ String expectedMappingOutput = "\nSequence ⟷ Structure mapping details\n"
+ + "Method: SIFTS\n\n"
+ + "P00221 : 1 - 97 Maps to \n"
+ + "1A70|A : 51 - 147\n\n"
+ + "P00221 AAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLD\n"
+ + " |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||\n"
+ + "1A70|A AAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLD\n\n"
+
+ + "P00221 DDQIDEGWVLTCAAYPVSDVTIETHKEEELTA\n"
+ + " |||||||||||||||||||||||||| |||||\n"
+ + "1A70|A DDQIDEGWVLTCAAYPVSDVTIETHKKEELTA\n\n" +
+
+ "Length of alignment = 97\n" + "Percentage ID = 98.97\n";
+
+ Assert.assertEquals(strucMapping.getMappingDetailsOutput(),
+ expectedMappingOutput);
+ Assert.assertEquals(strucMapping.getMapping(), expectedMapping);
+ } catch (SiftsException e)
+ {
+ e.printStackTrace();
+ }
+ }
+
+ @Test(groups = { "Functional" })
+ public void getEntityCountTest()
+ {
+ int actualEntityCount = siftsClient.getEntityCount();
+ System.out.println("actual entity count : " + actualEntityCount);
+ Assert.assertEquals(actualEntityCount, 1);
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbAccessionIdTest()
+ {
+ String actualDbAccId = siftsClient.getDbAccessionId();
+ System.out.println("Actual Db Accession Id: " + actualDbAccId);
+ Assert.assertEquals(actualDbAccId, "1a70");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbCoordSysTest()
+ {
+ String actualDbCoordSys = siftsClient.getDbCoordSys();
+ System.out.println("Actual DbCoordSys: " + actualDbCoordSys);
+ Assert.assertEquals(actualDbCoordSys, "PDBe");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbSourceTest()
+ {
+ String actualDbSource = siftsClient.getDbSource();
+ System.out.println("Actual DbSource: " + actualDbSource);
+ Assert.assertEquals(actualDbSource, "PDBe");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getDbVersionTest()
+ {
+ String actualDbVersion = siftsClient.getDbVersion();
+ System.out.println("Actual DbVersion: " + actualDbVersion);
+ Assert.assertEquals(actualDbVersion, "2.0");
+ }
+
+ @Test(groups = { "Functional" })
+ public void getEntityByMostOptimalMatchedIdTest()
+ {
+ SiftsClient siftsClientX = null;
+ PDBfile pdbFile;
+ try
+ {
+ pdbFile = new PDBfile(false, false, false, "test/jalview/io/2nq2"
+ + ".pdb", AppletFormatAdapter.FILE);
+ siftsClientX = new SiftsClient(pdbFile);
+ } catch (Exception e)
+ {
+ e.printStackTrace();
+ }
+ Entity entityA = siftsClientX.getEntityByMostOptimalMatchedId("A");
+ Assert.assertEquals(entityA.getEntityId(), "A");
+ Entity entityB = siftsClientX.getEntityByMostOptimalMatchedId("B");
+ Assert.assertEquals(entityB.getEntityId(), "C");
+ Entity entityC = siftsClientX.getEntityByMostOptimalMatchedId("C");
+ Assert.assertEquals(entityC.getEntityId(), "B");
+ Entity entityD = siftsClientX.getEntityByMostOptimalMatchedId("D");
+ Assert.assertEquals(entityD.getEntityId(), "D");
}
}