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<h3>
Steffen Möller pushed to branch master
at <a href="https://salsa.debian.org/med-team/tm-align">Debian Med / tm-align</a>
</h3>
<h4>
Commits:
</h4>
<ul>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/d848d0302fd3a9ac39027930cf71cfd6f7f3f096">d848d030</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:00:44Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">New upstream version 20190708+dfsg</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/4b941a2365c62bd816a5d4fe0c3651a0eac61f15">4b941a23</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:00:44Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Update upstream source from tag 'upstream/20190708+dfsg'
Update to upstream version '20190708+dfsg'
with Debian dir 8aa336566445c0987325a88e6966a8052e2cd611</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/1fc394be42b0731bde82a3ab7e660cf3ab51947a">1fc394be</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:00:44Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">New upstream version
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/31cd74bbf83af9bbf8dd61d690f0c68b573f2fc1">31cd74bb</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:00:45Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">debhelper-compat 12
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/f2bbc56b818680775eb82830e100a71eecb0d198">f2bbc56b</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:00:47Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Standards-Version: 4.4.0
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/02d3e5b9a9cd6f1888b770aa07b1d0f442b5a1aa">02d3e5b9</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:01:06Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Upload to unstable
</pre>
</li>
<li>
<strong><a href="https://salsa.debian.org/med-team/tm-align/commit/ee122aa039791b74992629dbc3c56415bd766564">ee122aa0</a></strong>
<div>
<span>by Steffen Moeller</span>
<i>at 2019-07-29T21:09:18Z</i>
</div>
<pre class="commit-message" style="white-space: pre-wrap; margin: 0;">Have a bit of verbosity while building
</pre>
</li>
</ul>
<h4>6 changed files:</h4>
<ul>
<li class="file-stats">
<a href="#24528cab7c3f2c7dd37aef0e3f373774e9d9f3ae">
TMalign.f
</a>
</li>
<li class="file-stats">
<a href="#886c688b634570864167587ea43f1c26b6014086">
TMscore.f
</a>
</li>
<li class="file-stats">
<a href="#9c96da0e9f91d7d8937b69b524702c106258f0d1">
debian/changelog
</a>
</li>
<li class="file-stats">
<a href="#78fd675df1cf8c2d4c62ae1a9a912d15c8c50ba4">
<span class="deleted-file">
−
debian/compat
</span>
</a>
</li>
<li class="file-stats">
<a href="#58ef006ab62b83b4bec5d81fe5b32c3b4c2d1cc2">
debian/control
</a>
</li>
<li class="file-stats">
<a href="#8756c63497c8dc39f7773438edf53b220c773f67">
debian/rules
</a>
</li>
</ul>
<h4>Changes:</h4>
<li id="24528cab7c3f2c7dd37aef0e3f373774e9d9f3ae">
<a href="https://salsa.debian.org/med-team/tm-align/compare/8e8034d1eabe3ad26b4b061880bae25b48e36d1e...ee122aa039791b74992629dbc3c56415bd766564#24528cab7c3f2c7dd37aef0e3f373774e9d9f3ae"><strong>TMalign.f</strong></a>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="72" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -72,11 +72,16 @@</td>
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72
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72
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<pre style="margin: 0;"> <span id="LC72" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">indicators</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residue</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">insertions</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
</pre>
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<td class="diff-line-num old_line" data-linenumber="73" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
73
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<td class="diff-line-num new_line" data-linenumber="73" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
73
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<td class="line_content" style="padding-left: 0.5em; padding-right: 0.5em;">
<pre style="margin: 0;"> <span id="LC73" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2013</span><span class="p">/</span><span class="mi" style="color: #099;">05</span><span class="p">/</span><span class="mi" style="color: #099;">11</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Fixed</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">a</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">bug</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">array</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">overflow</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
</pre>
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<td class="diff-line-num old_line" data-linenumber="74" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
74
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<td class="diff-line-num new_line" data-linenumber="74" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
74
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<td class="line_content" style="padding-left: 0.5em; padding-right: 0.5em;">
<pre style="margin: 0;"> <span id="LC74" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2014</span><span class="p">/</span><span class="mi" style="color: #099;">06</span><span class="p">/</span><span class="mi" style="color: #099;">01</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Added</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'TM.sup_all_atm_lig'</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">display</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ligand</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structures</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="75" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
75
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<td class="diff-line-num new_line old" data-linenumber="75" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC75" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2015</span><span class="p">/</span><span class="mi" style="color: #099;">09</span><span class="p">/</span><span class="mi" style="color: #099;">14</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;"><span class="idiff left right">o</span>ptimized</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">I</span><span class="p">/</span><span class="n" style="color: #333;">O</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">which</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">increased</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">speed</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">by</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">~</span><span class="mi" style="color: #099;">100</span><span class="o" style="font-weight: 600;">%</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
76
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<td class="diff-line-num new_line old" data-linenumber="75" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC76" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2016</span><span class="p">/</span><span class="mi" style="color: #099;">05</span><span class="p">/</span><span class="mi" style="color: #099;">21</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;"><span class="idiff left right">f</span>ixed</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">a</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">bug</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">on</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">conformation</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="75" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
75
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<pre style="margin: 0;">+<span id="LC75" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2015</span><span class="p">/</span><span class="mi" style="color: #099;">09</span><span class="p">/</span><span class="mi" style="color: #099;">14</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;"><span class="idiff left right">O</span>ptimized</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">I</span><span class="p">/</span><span class="n" style="color: #333;">O</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">which</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">increased</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">speed</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">by</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">~</span><span class="mi" style="color: #099;">100</span><span class="o" style="font-weight: 600;">%</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
76
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<pre style="margin: 0;">+<span id="LC76" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2016</span><span class="p">/</span><span class="mi" style="color: #099;">05</span><span class="p">/</span><span class="mi" style="color: #099;">21</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;"><span class="idiff left right">F</span>ixed</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">a</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">bug</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">on</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">conformation</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span></span>
</pre>
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<td class="diff-line-num old_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
77
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<td class="diff-line-num new_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
77
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<pre style="margin: 0;"> <span id="LC77" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2017</span><span class="p">/</span><span class="mi" style="color: #099;">07</span><span class="p">/</span><span class="mi" style="color: #099;">08</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Added</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">one</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iteration</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">initial4</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">avoid</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">asymmetric</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">alignment</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="78" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="78" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
78
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<pre style="margin: 0;">+<span id="LC78" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2019</span><span class="p">/</span><span class="mi" style="color: #099;">07</span><span class="p">/</span><span class="mi" style="color: #099;">08</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Enable</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TM</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">align</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">support</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">both</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">PDB</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mmCIF</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">formats</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span></span>
</pre>
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79
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<pre style="margin: 0;">+<span id="LC79" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">fixed</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">a</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">bug</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">on</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span></span>
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<pre style="margin: 0;"> <span id="LC80" class="line" lang="fortran"><span class="o" style="font-weight: 600;">**************************************************************************</span></span>
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81
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<pre style="margin: 0;"> <span id="LC81" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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82
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<pre style="margin: 0;">+<span id="LC82" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">3</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">4</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">5</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">6</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">7</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!</span></span>
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<pre style="margin: 0;">+<span id="LC83" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">3456789012345678901234567890123456789012345678901234567890123456789012345678</span></span>
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<pre style="margin: 0;">+<span id="LC84" class="line" lang="fortran"></span>
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<pre style="margin: 0;"> <span id="LC85" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">program</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TMalign</span></span>
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81
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86
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<pre style="margin: 0;"> <span id="LC86" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">PARAMETER</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">5000</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!maximum length of the sequence</span></span>
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82
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<td class="diff-line-num new_line" data-linenumber="87" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
87
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<pre style="margin: 0;"> <span id="LC87" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">PARAMETER</span><span class="p">(</span><span class="n" style="color: #333;">nmax2</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10000</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for alignment output</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="92" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="97" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -92,27 +97,37 @@</td>
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<td class="diff-line-num old_line" data-linenumber="92" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
92
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<td class="diff-line-num new_line" data-linenumber="97" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
97
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<pre style="margin: 0;"> <span id="LC97" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">alignment</span><span class="p">/</span><span class="n" style="color: #333;">m_alignment</span><span class="p">,</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">),</span><span class="n" style="color: #333;">TM_ali</span><span class="p">,</span><span class="n" style="color: #333;">L_ali</span><span class="p">,</span><span class="n" style="color: #333;">rmsd_ali</span></span>
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93
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<td class="diff-line-num new_line" data-linenumber="98" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
98
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<pre style="margin: 0;"> <span id="LC98" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">alignment1</span><span class="p">/</span><span class="n" style="color: #333;">m_alignment_stick</span></span>
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94
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<td class="diff-line-num new_line" data-linenumber="99" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
99
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<pre style="margin: 0;"> <span id="LC99" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">10000</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">sequence</span></span>
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<td class="diff-line-num old old_line" data-linenumber="95" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
95
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<td class="diff-line-num new_line old" data-linenumber="100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC95" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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96
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<td class="diff-line-num new_line old" data-linenumber="100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC96" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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97
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<td class="diff-line-num new_line old" data-linenumber="100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC97" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">/</span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="mi" style="color: #099;">0</span><span class="p">:</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="mi" style="color: #099;">0</span><span class="p">:</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="98" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
98
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<td class="diff-line-num new_line old" data-linenumber="100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC98" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">,</span><span class="n" style="color: #333;">seq2</span><span class="p">,</span><span class="n" style="color: #333;">du1</span></span>
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99
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100
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<pre style="margin: 0;"> <span id="LC100" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="101" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
101
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<pre style="margin: 0;">+<span id="LC101" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="mi" style="color: #099;">0</span><span class="p">:</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="mi" style="color: #099;">0</span><span class="p">:</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">du1</span><span class="p">,</span><span class="n" style="color: #333;">du3</span><span class="p">,</span><span class="n" style="color: #333;">du4</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">2</span></span>
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100
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102
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<pre style="margin: 0;"> <span id="LC102" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">fnam</span><span class="p">,</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">100</span><span class="p">),</span><span class="n" style="color: #333;">outname</span><span class="p">,</span><span class="n" style="color: #333;">falign</span><span class="p">,</span><span class="n" style="color: #333;">fmatrix</span></span>
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<td class="diff-line-num old old_line" data-linenumber="101" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
101
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<td class="diff-line-num new_line old" data-linenumber="103" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC101" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">3</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">:</span><span class="mi" style="color: #099;">20</span><span class="p">),</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">ss<span class="idiff left">1</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">nmax</span></span><span class="p"><span class="idiff">),</span></span><span class="n" style="color: #333;"><span class="idiff">ss2</span></span><span class="p"><span class="idiff right">(</span></span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="102" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="103" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
103
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<pre style="margin: 0;">+<span id="LC103" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">3</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">:</span><span class="mi" style="color: #099;">20</span><span class="p">),</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">ss</span><span class="p"><span class="idiff left">(</span></span><span class="mi" style="color: #099;"><span class="idiff">2</span></span><span class="p"><span class="idiff right">,</span></span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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102
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<td class="diff-line-num new_line" data-linenumber="104" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
104
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<pre style="margin: 0;"> <span id="LC104" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">dum1</span><span class="p">,</span><span class="n" style="color: #333;">dum2</span></span>
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103
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<td class="diff-line-num new_line" data-linenumber="105" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
105
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<pre style="margin: 0;"> <span id="LC105" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">504</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall_tmp</span><span class="p">,</span><span class="n" style="color: #333;">outnameall</span></span>
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<td class="diff-line-num old_line" data-linenumber="104" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
104
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<td class="diff-line-num new_line" data-linenumber="106" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
106
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<pre style="margin: 0;"> <span id="LC106" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aseq1</span><span class="p">(</span><span class="n" style="color: #333;">nmax2</span><span class="p">),</span><span class="n" style="color: #333;">aseq2</span><span class="p">(</span><span class="n" style="color: #333;">nmax2</span><span class="p">),</span><span class="n" style="color: #333;">aseq3</span><span class="p">(</span><span class="n" style="color: #333;">nmax2</span><span class="p">)</span></span>
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105
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<td class="diff-line-num new_line" data-linenumber="107" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
107
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<pre style="margin: 0;"> <span id="LC107" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">8</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">version</span></span>
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<td class="diff-line-num old_line" data-linenumber="106" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
106
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<td class="diff-line-num new_line" data-linenumber="108" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
108
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<pre style="margin: 0;"> <span id="LC108" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">5000</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!maximum length of protein is 5000</span></span>
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<td class="diff-line-num new new_line" data-linenumber="109" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
109
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<pre style="margin: 0;">+<span id="LC109" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="110" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
110
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<pre style="margin: 0;">+<span id="LC110" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mmCIF</span></span>
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<td class="diff-line-num new new_line" data-linenumber="111" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
111
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<pre style="margin: 0;">+<span id="LC111" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="mi" style="color: #099;">1000</span><span class="p">),</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ent</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="112" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
112
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<pre style="margin: 0;">+<span id="LC112" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ch_t</span><span class="p">,</span><span class="n" style="color: #333;">ent_t</span><span class="p">,</span><span class="n" style="color: #333;">mn_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="113" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
113
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<pre style="margin: 0;">+<span id="LC113" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">20</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="114" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
114
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<pre style="margin: 0;">+<span id="LC114" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">6</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="115" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
115
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<pre style="margin: 0;">+<span id="LC115" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
116
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<pre style="margin: 0;">+<span id="LC116" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">9000</span><span class="p">),</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">Aent</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
117
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<pre style="margin: 0;">+<span id="LC117" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">Cch</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="118" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
118
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<pre style="margin: 0;">+<span id="LC118" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="119" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
119
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<pre style="margin: 0;">+<span id="LC119" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">integer</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="107" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="120" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
120
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<pre style="margin: 0;">+<span id="LC120" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">),</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
121
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<pre style="margin: 0;">+<span id="LC121" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span></span>
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<td class="diff-line-num old_line" data-linenumber="107" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
107
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<td class="diff-line-num new_line" data-linenumber="122" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
122
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<pre style="margin: 0;"> <span id="LC122" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="108" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
108
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<td class="diff-line-num new_line old" data-linenumber="123" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC108" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="109" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="123" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
123
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<pre style="margin: 0;">+<span id="LC123" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)<span class="idiff left">,</span></span><span class="n" style="color: #333;"><span class="idiff">m12</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff">2</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">nmax</span></span><span class="p"><span class="idiff right">)</span></span></span>
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<td class="diff-line-num old_line" data-linenumber="109" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
109
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<td class="diff-line-num new_line" data-linenumber="124" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
124
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<pre style="margin: 0;"> <span id="LC124" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xtm1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ytm1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ztm1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num old_line" data-linenumber="110" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
110
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<td class="diff-line-num new_line" data-linenumber="125" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
125
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<pre style="margin: 0;"> <span id="LC125" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xtm2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ytm2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ztm2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num old_line" data-linenumber="111" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
111
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<td class="diff-line-num new_line" data-linenumber="126" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
126
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<pre style="margin: 0;"> <span id="LC126" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">init</span><span class="p">/</span><span class="n" style="color: #333;">invmap_i</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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112
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<td class="diff-line-num new_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
127
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<pre style="margin: 0;"> <span id="LC127" class="line" lang="fortran"></span>
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<td class="diff-line-num old_line" data-linenumber="113" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
113
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<td class="diff-line-num new_line" data-linenumber="128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
128
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<pre style="margin: 0;"> <span id="LC128" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">TM</span><span class="p">/</span><span class="n" style="color: #333;">TM</span><span class="p">,</span><span class="n" style="color: #333;">TMmax</span></span>
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<td class="diff-line-num old_line" data-linenumber="114" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
114
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<td class="diff-line-num new_line" data-linenumber="129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
129
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<pre style="margin: 0;"> <span id="LC129" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">d8</span><span class="p">/</span><span class="n" style="color: #333;">d8</span></span>
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<td class="diff-line-num old old_line" data-linenumber="115" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
115
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<td class="diff-line-num new_line old" data-linenumber="130" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC115" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">initial4</span><span class="p">/</span><span class="n" style="color: #333;">mm<span class="idiff left">1</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">nmax</span></span><span class="p"><span class="idiff">),</span></span><span class="n" style="color: #333;"><span class="idiff">mm2</span></span><span class="p"><span class="idiff right">(</span></span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="130" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
130
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<pre style="margin: 0;">+<span id="LC130" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">initial4</span><span class="p">/</span><span class="n" style="color: #333;">mm</span><span class="p"><span class="idiff left">(</span></span><span class="mi" style="color: #099;"><span class="idiff">2</span></span><span class="p"><span class="idiff right">,</span></span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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116
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<td class="diff-line-num new_line" data-linenumber="131" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
131
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<pre style="margin: 0;"> <span id="LC131" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old_line" data-linenumber="117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
117
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<td class="diff-line-num new_line" data-linenumber="132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
132
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<pre style="margin: 0;"> <span id="LC132" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">10</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa1</span><span class="p">,</span><span class="n" style="color: #333;">ra1</span><span class="p">,</span><span class="n" style="color: #333;">aa2</span><span class="p">,</span><span class="n" style="color: #333;">ra2</span><span class="p">,</span><span class="n" style="color: #333;">du2</span></span>
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<td class="diff-line-num old_line" data-linenumber="118" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
118
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<td class="diff-line-num new_line" data-linenumber="133" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
133
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<pre style="margin: 0;"> <span id="LC133" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ia1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -123,10 +138,9 @@</td>
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138
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<pre style="margin: 0;"> <span id="LC138" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ma1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ma2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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124
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139
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<pre style="margin: 0;"> <span id="LC139" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nc1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">nc2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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125
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140
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<pre style="margin: 0;"> <span id="LC140" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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126
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC126" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">),</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of atoms</span></span>
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127
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<td class="diff-line-num new_line old" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC127" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">30</span><span class="p">),</span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">30</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom name</span></span>
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128
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<pre style="margin: 0;">-<span id="LC128" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">here</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">should</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">,</span><span class="n" style="color: #333;">k</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">but</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">beyond</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span></span>
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129
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<pre style="margin: 0;">-<span id="LC129" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
141
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<pre style="margin: 0;">+<span id="LC141" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">),</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of atoms</span></span>
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<td class="diff-line-num new new_line" data-linenumber="142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
142
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<pre style="margin: 0;">+<span id="LC142" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">5</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="mi" style="color: #099;">50</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom name</span></span>
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143
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<pre style="margin: 0;">+<span id="LC143" class="line" lang="fortran"></span>
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130
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<td class="diff-line-num new_line" data-linenumber="144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
144
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<pre style="margin: 0;"> <span id="LC144" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">RMSD</span><span class="p">:</span></span>
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131
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<td class="diff-line-num new_line" data-linenumber="145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
145
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<pre style="margin: 0;"> <span id="LC145" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">r_1</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">r_2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">w</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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132
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<td class="diff-line-num new_line" data-linenumber="146" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
146
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<pre style="margin: 0;"> <span id="LC146" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">),</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">),</span><span class="n" style="color: #333;">rms</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!armsd is real</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="214" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -200,7 +214,7 @@ ccc</td>
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200
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214
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<pre style="margin: 0;"> <span id="LC214" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9999</span></span>
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201
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215
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<pre style="margin: 0;"> <span id="LC215" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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202
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216
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<pre style="margin: 0;"> <span id="LC216" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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203
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<pre style="margin: 0;">-<span id="LC203" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">version</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'201<span class="idiff left right">7</span>0708'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="217" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
217
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<pre style="margin: 0;">+<span id="LC217" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">version</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'201<span class="idiff left right">9</span>0708'</span></span>
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<td class="diff-line-num old_line" data-linenumber="204" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
204
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<td class="diff-line-num new_line" data-linenumber="218" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
218
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<pre style="margin: 0;"> <span id="LC218" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">fnam</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'-v'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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205
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<td class="diff-line-num new_line" data-linenumber="219" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
219
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<pre style="margin: 0;"> <span id="LC219" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'TM-align Version '</span><span class="p">,</span><span class="n" style="color: #333;">version</span></span>
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<td class="diff-line-num old_line" data-linenumber="206" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
206
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<td class="diff-line-num new_line" data-linenumber="220" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
220
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<pre style="margin: 0;"> <span id="LC220" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9999</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="264" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="278" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -264,218 +278,186 @@ ccc</td>
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<td class="diff-line-num old_line" data-linenumber="264" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
264
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<td class="diff-line-num new_line" data-linenumber="278" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
278
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<pre style="margin: 0;"> <span id="LC278" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">irmx</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num old_line" data-linenumber="265" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
265
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<td class="diff-line-num new_line" data-linenumber="279" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
279
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<pre style="margin: 0;"> <span id="LC279" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old_line" data-linenumber="266" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
266
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<td class="diff-line-num new_line" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
280
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<pre style="margin: 0;"> <span id="LC280" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="267" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
267
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC267" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccc</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">first</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="268" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
268
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC268" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_out</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!no output so no need to read all atoms (time-saving)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="269" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
269
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC269" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="270" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
270
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC270" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="271" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
271
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC271" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="272" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
272
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC272" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9001</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1013</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="273" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
273
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC273" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mf" style="color: #099;">0.</span><span class="n" style="color: #333;">and</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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<td class="diff-line-num old old_line" data-linenumber="274" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
274
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC274" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATO'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="275" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
275
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC275" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA '</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">or</span></span>
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<td class="diff-line-num old old_line" data-linenumber="276" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
276
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC276" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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277
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC277" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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278
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<pre style="margin: 0;">-<span id="LC278" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="279" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
279
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC279" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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280
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC280" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num old old_line" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
281
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC281" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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282
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC282" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!this residue was already read</span></span>
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<td class="diff-line-num old old_line" data-linenumber="283" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
283
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC283" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="284" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
284
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC284" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="285" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
285
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC285" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="286" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
286
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC286" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="287" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
287
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC287" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">9000</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ma1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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288
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC288" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">$</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="289" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
289
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC289" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="290" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
290
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC290" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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<td class="diff-line-num old old_line" data-linenumber="291" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
291
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC291" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">aanam</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="292" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
292
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC292" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="293" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
293
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC293" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">121</span></span>
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<td class="diff-line-num old old_line" data-linenumber="294" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
294
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<pre style="margin: 0;">-<span id="LC294" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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295
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC295" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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296
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC296" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="297" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
297
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC297" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">121</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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298
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<pre style="margin: 0;">-<span id="LC298" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aanam</span></span>
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299
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC299" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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300
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC300" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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301
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<td class="diff-line-num new_line old" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC301" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
281
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<pre style="margin: 0;">+<span id="LC281" class="line" lang="fortran"><span class="o" style="font-weight: 600;">**********</span><span class="n" style="color: #333;">decide</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="l">PDB</span><span class="w" style="color: #bbb;"> </span><span class="l">or</span><span class="w" style="color: #bbb;"> </span><span class="l">mmCIF</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-------------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="282" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
282
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<pre style="margin: 0;">+<span id="LC282" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="283" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
283
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<pre style="margin: 0;">+<span id="LC283" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!format of pdb(j)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="284" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
284
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<pre style="margin: 0;">+<span id="LC284" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="285" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
285
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<pre style="margin: 0;">+<span id="LC285" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="286" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
286
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<pre style="margin: 0;">+<span id="LC286" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new old_line" data-linenumber="302" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="287" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
287
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<pre style="margin: 0;">+<span id="LC287" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HEADER'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="288" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
288
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<pre style="margin: 0;">+<span id="LC288" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'REMARK'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="289" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
289
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<pre style="margin: 0;">+<span id="LC289" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!PDB format</span></span>
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<td class="diff-line-num new new_line" data-linenumber="290" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
290
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<pre style="margin: 0;">+<span id="LC290" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'data'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'#'</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="291" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
291
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<pre style="margin: 0;">+<span id="LC291" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'loop_'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="292" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
292
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<pre style="margin: 0;">+<span id="LC292" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mmCIF format</span></span>
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302
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<td class="diff-line-num new_line" data-linenumber="293" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
293
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<pre style="margin: 0;"> <span id="LC293" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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303
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<td class="diff-line-num new_line" data-linenumber="294" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
294
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<pre style="margin: 0;"> <span id="LC294" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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304
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<td class="diff-line-num new_line old" data-linenumber="295" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC304" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="295" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
295
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<pre style="margin: 0;">+<span id="LC295" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="296" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
296
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<pre style="margin: 0;">+<span id="LC296" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'error: file must in PDB or mmCIF format!'</span></span>
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297
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<pre style="margin: 0;">+<span id="LC297" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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305
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<td class="diff-line-num new_line" data-linenumber="298" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
298
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<pre style="margin: 0;"> <span id="LC298" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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306
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<td class="diff-line-num new_line old" data-linenumber="299" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC306" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseq1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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307
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<pre style="margin: 0;">-<span id="LC307" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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308
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<pre style="margin: 0;">-<span id="LC308" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="299" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
299
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<pre style="margin: 0;">+<span id="LC299" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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300
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<pre style="margin: 0;">+<span id="LC300" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">decided</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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301
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<pre style="margin: 0;">+<span id="LC301" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="302" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
302
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<pre style="margin: 0;">+<span id="LC302" class="line" lang="fortran"><span class="n" style="color: #333;">cccccccccRead</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">----------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="303" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
303
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<pre style="margin: 0;">+<span id="LC303" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">we</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">only</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">need</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">following</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">keep</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">first</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">keep</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">only</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">one</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="p">):</span></span>
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<td class="diff-line-num new new_line" data-linenumber="304" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
304
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<pre style="margin: 0;">+<span id="LC304" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">,</span><span class="n" style="color: #333;">k</span><span class="p">)</span><span class="o" style="font-weight: 600;">----</span><span class="p">(</span><span class="n" style="color: #333;">x</span><span class="p">,</span><span class="n" style="color: #333;">y</span><span class="p">,</span><span class="n" style="color: #333;">z</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="305" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
305
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<pre style="margin: 0;">+<span id="LC305" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="o" style="font-weight: 600;">---</span><span class="n" style="color: #333;">residue</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">order</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">number</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">gapless</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">threading</span></span>
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306
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<pre style="margin: 0;">+<span id="LC306" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="o" style="font-weight: 600;">---</span><span class="n" style="color: #333;">residue</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">name</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="s1" style="color: #d14;">'GLY'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq_ID</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">calculation</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span></span>
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<td class="diff-line-num new new_line" data-linenumber="307" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
307
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<pre style="margin: 0;">+<span id="LC307" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="mi" style="color: #099;">0</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="mi" style="color: #099;">0</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="o" style="font-weight: 600;">----</span><span class="n" style="color: #333;">single</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">characters</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="s1" style="color: #d14;">'G'</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'N'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="308" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
308
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<pre style="margin: 0;">+<span id="LC308" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc</span></span>
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<td class="diff-line-num new new_line" data-linenumber="309" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
309
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<pre style="margin: 0;">+<span id="LC309" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1001</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ic</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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309
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<td class="diff-line-num new_line" data-linenumber="310" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
310
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<pre style="margin: 0;"> <span id="LC310" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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310
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC310" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
311
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC311" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9001</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1014</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="312" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
312
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC312" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mf" style="color: #099;">0.</span><span class="n" style="color: #333;">and</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span></span>
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<td class="diff-line-num old old_line" data-linenumber="313" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
313
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC313" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATO'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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314
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC314" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA '</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">or</span></span>
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315
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC315" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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316
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<pre style="margin: 0;">-<span id="LC316" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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<td class="diff-line-num old old_line" data-linenumber="317" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
317
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC317" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="318" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
318
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC318" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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319
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC319" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num old old_line" data-linenumber="320" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
320
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC320" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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321
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<pre style="margin: 0;">-<span id="LC321" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!this residue was already read</span></span>
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322
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<pre style="margin: 0;">-<span id="LC322" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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323
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<pre style="margin: 0;">-<span id="LC323" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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324
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC324" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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325
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<pre style="margin: 0;">-<span id="LC325" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="326" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
326
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC326" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">9000</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ma2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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327
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC327" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">$</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span></span>
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328
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<pre style="margin: 0;">-<span id="LC328" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span></span>
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329
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC329" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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330
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC330" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">aanam</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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331
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<pre style="margin: 0;">-<span id="LC331" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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332
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC332" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">122</span></span>
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333
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<pre style="margin: 0;">-<span id="LC333" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="334" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
334
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC334" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="335" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
335
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC335" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="336" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
336
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC336" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">122</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="337" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
337
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<pre style="margin: 0;">-<span id="LC337" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aanam</span></span>
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<td class="diff-line-num old old_line" data-linenumber="338" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
338
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<td class="diff-line-num new_line old" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC338" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span></span>
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<td class="diff-line-num new old_line" data-linenumber="339" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
311
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<pre style="margin: 0;">+<span id="LC311" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="312" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
312
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<pre style="margin: 0;">+<span id="LC312" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!file in PDB format-------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="313" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
313
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<pre style="margin: 0;">+<span id="LC313" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!start do-while ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="314" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
314
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<pre style="margin: 0;">+<span id="LC314" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1013</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="315" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
315
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<pre style="margin: 0;">+<span id="LC315" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="316" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
316
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<pre style="margin: 0;">+<span id="LC316" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MOD'</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="317" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
317
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<pre style="margin: 0;">+<span id="LC317" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">or</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'END'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="318" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
318
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<pre style="margin: 0;">+<span id="LC318" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read the first chain</span></span>
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339
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<td class="diff-line-num new_line" data-linenumber="319" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
319
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<pre style="margin: 0;"> <span id="LC319" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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340
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320
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<pre style="margin: 0;"> <span id="LC320" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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341
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<pre style="margin: 0;">-<span id="LC341" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="342" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
342
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC342" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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343
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC343" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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344
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<pre style="margin: 0;">-<span id="LC344" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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345
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC345" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseq2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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346
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC346" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1017</span></span>
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347
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<pre style="margin: 0;">-<span id="LC347" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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348
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC348" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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349
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<pre style="margin: 0;">-<span id="LC349" class="line" lang="fortran"></span>
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350
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC350" class="line" lang="fortran"><span class="n" style="color: #333;">cccccccc</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">full</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atom</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">that</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">needed</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">only</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">----></span><span class="w" style="color: #bbb;"> </span></span>
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351
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<pre style="margin: 0;">-<span id="LC351" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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352
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC352" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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353
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC353" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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354
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC354" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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355
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC355" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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356
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC356" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9001</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1010</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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357
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC357" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mf" style="color: #099;">0.</span><span class="n" style="color: #333;">and</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1010</span></span>
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358
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<td class="diff-line-num new_line old" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC358" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATO'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
321
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<pre style="margin: 0;">+<span id="LC321" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'ATOM' =======></span></span>
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<td class="diff-line-num new new_line" data-linenumber="322" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
322
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<pre style="margin: 0;">+<span id="LC322" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du4</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!will remove space before 'CA'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="323" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
323
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<pre style="margin: 0;">+<span id="LC323" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du4</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'CA' ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="324" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
324
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<pre style="margin: 0;">+<span id="LC324" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue insertion tag</span></span>
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<td class="diff-line-num new new_line" data-linenumber="325" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
325
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<pre style="margin: 0;">+<span id="LC325" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="326" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
326
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<pre style="margin: 0;">+<span id="LC326" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="327" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
327
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<pre style="margin: 0;">+<span id="LC327" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="328" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
328
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<pre style="margin: 0;">+<span id="LC328" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="329" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
329
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<pre style="margin: 0;">+<span id="LC329" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!since CA, cannot be >1</span></span>
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330
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<pre style="margin: 0;">+<span id="LC330" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!this residue was already read, skip it</span></span>
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331
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<pre style="margin: 0;">+<span id="LC331" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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332
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<pre style="margin: 0;">+<span id="LC332" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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333
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<pre style="margin: 0;">+<span id="LC333" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="334" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
334
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<pre style="margin: 0;">+<span id="LC334" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1 ------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="335" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
335
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<pre style="margin: 0;">+<span id="LC335" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="336" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
336
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<pre style="margin: 0;">+<span id="LC336" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="s1" style="color: #d14;">'(a6,I5,a6,A3,A2,i4,A1,a3,3F8.3)'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="337" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
337
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<pre style="margin: 0;">+<span id="LC337" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">itmp</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="338" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
338
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<pre style="margin: 0;">+<span id="LC338" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="339" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
339
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<pre style="margin: 0;">+<span id="LC339" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="mi" style="color: #099;">-1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="mi" style="color: #099;">-1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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359
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340
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<pre style="margin: 0;"> <span id="LC340" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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360
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<pre style="margin: 0;">-<span id="LC360" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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361
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<pre style="margin: 0;">-<span id="LC361" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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362
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<td class="diff-line-num new_line old" data-linenumber="341" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC362" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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363
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<td class="diff-line-num new_line old" data-linenumber="341" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC363" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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364
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<pre style="margin: 0;">-<span id="LC364" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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365
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<pre style="margin: 0;">-<span id="LC365" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_insert</span></span>
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<td class="diff-line-num old old_line" data-linenumber="366" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
366
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<td class="diff-line-num new_line old" data-linenumber="341" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC366" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du2</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!such atom was already read </span></span>
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367
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<pre style="margin: 0;">-<span id="LC367" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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368
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<pre style="margin: 0;">-<span id="LC368" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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369
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<pre style="margin: 0;">-<span id="LC369" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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370
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<td class="diff-line-num new_line old" data-linenumber="341" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC370" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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371
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<td class="diff-line-num new_line old" data-linenumber="341" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC371" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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341
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<pre style="margin: 0;">+<span id="LC341" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="342" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
342
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<pre style="margin: 0;">+<span id="LC342" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="343" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
343
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<pre style="margin: 0;">+<span id="LC343" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!nres1 only for check altLoc</span></span>
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372
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344
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<pre style="margin: 0;"> <span id="LC344" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
373
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<pre style="margin: 0;">-<span id="LC373" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ntt</span><span class="mi" style="color: #099;">+1</span></span>
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374
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC374" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ntt</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1010</span></span>
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375
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC375" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">na1</span><span class="mi" style="color: #099;">+1</span></span>
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376
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC376" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8999</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ia1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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377
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC377" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">)</span></span>
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378
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC378" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="379" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
379
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC379" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">30</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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380
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC380" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_ins</span></span>
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<td class="diff-line-num old old_line" data-linenumber="381" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
381
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<td class="diff-line-num new_line old" data-linenumber="345" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC381" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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345
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<pre style="margin: 0;">+<span id="LC345" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aanam</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue name, 'GLY', for seq_ID</span></span>
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346
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<pre style="margin: 0;">+<span id="LC346" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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<td class="diff-line-num new new_line" data-linenumber="347" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
347
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<pre style="margin: 0;">+<span id="LC347" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<-----mk=1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="348" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
348
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<pre style="margin: 0;">+<span id="LC348" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<---- read 'CA'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="349" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
349
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<pre style="margin: 0;">+<span id="LC349" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<==== read 'ATOM'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="350" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
350
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<pre style="margin: 0;">+<span id="LC350" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----end do-while</span></span>
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<td class="diff-line-num new new_line" data-linenumber="351" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
351
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<pre style="margin: 0;">+<span id="LC351" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mmCIF format,if(iform(1).eq.2)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="352" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
352
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<pre style="margin: 0;">+<span id="LC352" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of entries</span></span>
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<td class="diff-line-num new new_line" data-linenumber="353" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
353
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<pre style="margin: 0;">+<span id="LC353" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!start do-while ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="354" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
354
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<pre style="margin: 0;">+<span id="LC354" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1013</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="355" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
355
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<pre style="margin: 0;">+<span id="LC355" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip unuseful read to save time</span></span>
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<td class="diff-line-num new new_line" data-linenumber="356" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
356
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<pre style="margin: 0;">+<span id="LC356" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'#'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'loop_'</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="357" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
357
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<pre style="margin: 0;">+<span id="LC357" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HETATM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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382
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358
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<pre style="margin: 0;"> <span id="LC358" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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383
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<pre style="margin: 0;">-<span id="LC383" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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384
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC384" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA '</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">or</span></span>
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385
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC385" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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386
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<pre style="margin: 0;">-<span id="LC386" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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387
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<pre style="margin: 0;">-<span id="LC387" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">9000</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ma1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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<td class="diff-line-num old old_line" data-linenumber="388" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
388
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC388" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">$</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="389" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
389
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC389" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="390" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
390
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC390" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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<td class="diff-line-num old old_line" data-linenumber="391" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
391
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC391" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">aanam</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="392" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
392
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC392" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="393" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
393
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC393" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">21</span></span>
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<td class="diff-line-num old old_line" data-linenumber="394" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
394
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC394" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
395
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC395" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="396" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
396
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC396" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="397" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
397
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC397" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">21</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="398" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
398
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<pre style="margin: 0;">-<span id="LC398" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aanam</span></span>
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<td class="diff-line-num old old_line" data-linenumber="399" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
399
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<td class="diff-line-num new_line old" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC399" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1010</span></span>
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<td class="diff-line-num new new_line" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
359
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<pre style="margin: 0;">+<span id="LC359" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">11</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="360" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
360
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<pre style="margin: 0;">+<span id="LC360" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="361" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
361
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<pre style="margin: 0;">+<span id="LC361" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num new new_line" data-linenumber="362" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
362
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<pre style="margin: 0;">+<span id="LC362" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_atom_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_atom</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CA,O, no need</span></span>
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<td class="diff-line-num new new_line" data-linenumber="363" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
363
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<pre style="margin: 0;">+<span id="LC363" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_alt_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_alt</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'.',A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="364" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
364
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<pre style="margin: 0;">+<span id="LC364" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_comp_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_res</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!GLY,LEU</span></span>
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<td class="diff-line-num new new_line" data-linenumber="365" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
365
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<pre style="margin: 0;">+<span id="LC365" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_asym_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ch</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="366" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
366
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<pre style="margin: 0;">+<span id="LC366" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_entity_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ent</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,a,b</span></span>
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<td class="diff-line-num new new_line" data-linenumber="367" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
367
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<pre style="margin: 0;">+<span id="LC367" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_seq_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_resi</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="368" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
368
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<pre style="margin: 0;">+<span id="LC368" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_ins_code'</span><span class="p">)</span><span class="n" style="color: #333;">i_ins</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,?</span></span>
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<td class="diff-line-num new new_line" data-linenumber="369" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
369
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<pre style="margin: 0;">+<span id="LC369" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_x'</span><span class="p">)</span><span class="n" style="color: #333;">i_x</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!x, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="370" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
370
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<pre style="margin: 0;">+<span id="LC370" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_y'</span><span class="p">)</span><span class="n" style="color: #333;">i_y</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!y, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="371" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
371
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<pre style="margin: 0;">+<span id="LC371" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_z'</span><span class="p">)</span><span class="n" style="color: #333;">i_z</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!z, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="372" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
372
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<pre style="margin: 0;">+<span id="LC372" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_model_num'</span><span class="p">)</span><span class="n" style="color: #333;">i_mn</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!model number, 1,2,3</span></span>
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400
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<td class="diff-line-num new_line" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
373
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<pre style="margin: 0;"> <span id="LC373" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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401
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC401" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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402
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC402" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="403" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
403
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC403" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="404" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
404
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC404" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1010</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="405" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
405
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC405" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a6</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">a2</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">a4</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="406" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
406
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC406" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9000</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a6</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">a6</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">A2</span><span class="p">,</span><span class="l">i4</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="407" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
407
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC407" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9001</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A100</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="408" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
408
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC408" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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409
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<pre style="margin: 0;">-<span id="LC409" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseq1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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410
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC410" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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411
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<pre style="margin: 0;">-<span id="LC411" class="line" lang="fortran"></span>
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<td class="diff-line-num old old_line" data-linenumber="412" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
412
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<pre style="margin: 0;">-<span id="LC412" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccc</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">the</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">second</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="413" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
413
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<pre style="margin: 0;">-<span id="LC413" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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414
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC414" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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415
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<pre style="margin: 0;">-<span id="LC415" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na2</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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416
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<pre style="margin: 0;">-<span id="LC416" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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417
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC417" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="418" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
418
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC418" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9001</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1011</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="419" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
419
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC419" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mf" style="color: #099;">0.</span><span class="n" style="color: #333;">and</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1011</span></span>
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420
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<td class="diff-line-num new_line old" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC420" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATO'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
374
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<pre style="margin: 0;">+<span id="LC374" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'ATOM' =======></span></span>
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<td class="diff-line-num new new_line" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
375
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<pre style="margin: 0;">+<span id="LC375" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">),</span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="k" style="font-weight: 600;">in</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!no space before characters</span></span>
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<td class="diff-line-num new new_line" data-linenumber="376" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
376
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<pre style="margin: 0;">+<span id="LC376" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atom</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'CA' ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="377" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
377
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<pre style="margin: 0;">+<span id="LC377" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="378" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
378
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<pre style="margin: 0;">+<span id="LC378" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!sometimes it may have no i_mn</span></span>
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<td class="diff-line-num new new_line" data-linenumber="379" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
379
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<pre style="margin: 0;">+<span id="LC379" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="380" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
380
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<pre style="margin: 0;">+<span id="LC380" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mn_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first model</span></span>
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<td class="diff-line-num new new_line" data-linenumber="381" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
381
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<pre style="margin: 0;">+<span id="LC381" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="382" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
382
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<pre style="margin: 0;">+<span id="LC382" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ch_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="383" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
383
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<pre style="margin: 0;">+<span id="LC383" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ch_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first chain</span></span>
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<td class="diff-line-num new new_line" data-linenumber="384" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
384
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<pre style="margin: 0;">+<span id="LC384" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ent_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="385" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
385
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<pre style="margin: 0;">+<span id="LC385" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ent_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">ent</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first entity</span></span>
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<td class="diff-line-num new new_line" data-linenumber="386" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
386
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<pre style="margin: 0;">+<span id="LC386" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="387" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
387
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<pre style="margin: 0;">+<span id="LC387" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="388" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
388
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<pre style="margin: 0;">+<span id="LC388" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">this</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">does</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">not</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">care</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">inserted</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="389" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
389
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<pre style="margin: 0;">+<span id="LC389" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="390" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
390
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<pre style="margin: 0;">+<span id="LC390" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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<td class="diff-line-num new new_line" data-linenumber="391" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
391
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<pre style="margin: 0;">+<span id="LC391" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_alt</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="392" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
392
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<pre style="margin: 0;">+<span id="LC392" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="393" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
393
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<pre style="margin: 0;">+<span id="LC393" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!since CA, cannot be >1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="394" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
394
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<pre style="margin: 0;">+<span id="LC394" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!this residue was already read, skip it</span></span>
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<td class="diff-line-num new new_line" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
395
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<pre style="margin: 0;">+<span id="LC395" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="396" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
396
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<pre style="margin: 0;">+<span id="LC396" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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397
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<pre style="margin: 0;">+<span id="LC397" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="398" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
398
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<pre style="margin: 0;">+<span id="LC398" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1 ------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="399" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
399
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<pre style="margin: 0;">+<span id="LC399" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="400" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
400
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<pre style="margin: 0;">+<span id="LC400" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other chain</span></span>
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<td class="diff-line-num new new_line" data-linenumber="401" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
401
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<pre style="margin: 0;">+<span id="LC401" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ent</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other entity</span></span>
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<td class="diff-line-num new new_line" data-linenumber="402" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
402
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<pre style="margin: 0;">+<span id="LC402" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check model number</span></span>
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<td class="diff-line-num new new_line" data-linenumber="403" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
403
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<pre style="margin: 0;">+<span id="LC403" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="404" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
404
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<pre style="margin: 0;">+<span id="LC404" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_x</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="405" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
405
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<pre style="margin: 0;">+<span id="LC405" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_y</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="406" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
406
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<pre style="margin: 0;">+<span id="LC406" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_z</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="407" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
407
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<pre style="margin: 0;">+<span id="LC407" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue order, 4,5,6</span></span>
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<td class="diff-line-num new new_line" data-linenumber="408" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
408
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<pre style="margin: 0;">+<span id="LC408" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue insertion, A, ?</span></span>
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<td class="diff-line-num new new_line" data-linenumber="409" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
409
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<pre style="margin: 0;">+<span id="LC409" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'?'</span><span class="p">)</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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<td class="diff-line-num new new_line" data-linenumber="410" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
410
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<pre style="margin: 0;">+<span id="LC410" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_res</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue name, 'GLY', for seq_ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="411" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
411
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<pre style="margin: 0;">+<span id="LC411" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="412" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
412
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<pre style="margin: 0;">+<span id="LC412" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="413" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
413
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<pre style="margin: 0;">+<span id="LC413" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<pre style="margin: 0;">+<span id="LC414" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!nres1 only for check altLoc</span></span>
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421
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415
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<pre style="margin: 0;"> <span id="LC415" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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422
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<pre style="margin: 0;">-<span id="LC422" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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423
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<pre style="margin: 0;">-<span id="LC423" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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424
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<pre style="margin: 0;">-<span id="LC424" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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425
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<pre style="margin: 0;">-<span id="LC425" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span></span>
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426
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<pre style="margin: 0;">-<span id="LC426" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span></span>
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427
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<pre style="margin: 0;">-<span id="LC427" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span></span>
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428
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<pre style="margin: 0;">-<span id="LC428" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du2</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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429
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<pre style="margin: 0;">-<span id="LC429" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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416
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<pre style="margin: 0;">+<span id="LC416" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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417
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<pre style="margin: 0;">+<span id="LC417" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<-----mk=1</span></span>
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418
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<pre style="margin: 0;">+<span id="LC418" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<-----read 'CA'</span></span>
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419
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<pre style="margin: 0;">+<span id="LC419" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<==== read 'ATOM'</span></span>
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<pre style="margin: 0;">+<span id="LC420" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----end do-while</span></span>
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421
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<pre style="margin: 0;">+<span id="LC421" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!if(iform(ic).eq.2)</span></span>
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422
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<pre style="margin: 0;">+<span id="LC422" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<pre style="margin: 0;">+<span id="LC423" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<pre style="margin: 0;">+<span id="LC424" class="line" lang="fortran"></span>
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<pre style="margin: 0;">+<span id="LC425" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">-------</span><span class="n" style="color: #333;">convert</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'GLY'</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'G'</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="426" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
426
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<pre style="margin: 0;">+<span id="LC426" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="427" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
427
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<pre style="margin: 0;">+<span id="LC427" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseq1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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<td class="diff-line-num new new_line" data-linenumber="428" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
428
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<pre style="margin: 0;">+<span id="LC428" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseq1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="429" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
429
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<pre style="margin: 0;">+<span id="LC429" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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<td class="diff-line-num new new_line" data-linenumber="430" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
430
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<pre style="margin: 0;">+<span id="LC430" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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431
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<pre style="margin: 0;">+<span id="LC431" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="432" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
432
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<pre style="margin: 0;">+<span id="LC432" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">121</span></span>
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430
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433
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<pre style="margin: 0;"> <span id="LC433" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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431
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434
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<pre style="margin: 0;"> <span id="LC434" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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432
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<pre style="margin: 0;">-<span id="LC432" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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433
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<pre style="margin: 0;">-<span id="LC433" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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434
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<pre style="margin: 0;">-<span id="LC434" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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435
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<pre style="margin: 0;">-<span id="LC435" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ntt</span><span class="mi" style="color: #099;">+1</span></span>
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436
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<pre style="margin: 0;">-<span id="LC436" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ntt</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1011</span></span>
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437
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<pre style="margin: 0;">-<span id="LC437" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">na2</span><span class="mi" style="color: #099;">+1</span></span>
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438
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC438" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8999</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ia2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ra2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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439
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<pre style="margin: 0;">-<span id="LC439" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">xa2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">ya2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">za2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">)</span></span>
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440
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<pre style="margin: 0;">-<span id="LC440" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">)</span></span>
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441
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<pre style="margin: 0;">-<span id="LC441" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">30</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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442
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<pre style="margin: 0;">-<span id="LC442" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span></span>
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443
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<pre style="margin: 0;">-<span id="LC443" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">)</span></span>
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444
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<pre style="margin: 0;">-<span id="LC444" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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445
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<pre style="margin: 0;">-<span id="LC445" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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446
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<pre style="margin: 0;">-<span id="LC446" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA '</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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447
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC447" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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448
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<pre style="margin: 0;">-<span id="LC448" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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449
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<pre style="margin: 0;">-<span id="LC449" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">9000</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ma2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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450
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<pre style="margin: 0;">-<span id="LC450" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">$</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span></span>
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451
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<pre style="margin: 0;">-<span id="LC451" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="452" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
452
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC452" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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453
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC453" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">aanam</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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454
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC454" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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455
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC455" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">22</span></span>
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456
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<pre style="margin: 0;">-<span id="LC456" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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457
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<td class="diff-line-num new_line old" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC457" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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458
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<pre style="margin: 0;">-<span id="LC458" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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459
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<pre style="margin: 0;">-<span id="LC459" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">22</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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460
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<pre style="margin: 0;">-<span id="LC460" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aanam</span></span>
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461
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<pre style="margin: 0;">-<span id="LC461" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1011</span></span>
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462
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<pre style="margin: 0;">-<span id="LC462" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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463
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<pre style="margin: 0;">-<span id="LC463" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="435" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
435
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<pre style="margin: 0;">+<span id="LC435" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="436" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
436
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<pre style="margin: 0;">+<span id="LC436" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">121</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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437
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<pre style="margin: 0;">+<span id="LC437" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="438" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
438
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<pre style="margin: 0;">+<span id="LC438" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new new_line" data-linenumber="439" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
439
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<pre style="margin: 0;">+<span id="LC439" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseq2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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440
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<pre style="margin: 0;">+<span id="LC440" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseq2</span></span>
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441
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<pre style="margin: 0;">+<span id="LC441" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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442
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<pre style="margin: 0;">+<span id="LC442" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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443
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<pre style="margin: 0;">+<span id="LC443" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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444
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<pre style="margin: 0;">+<span id="LC444" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">122</span></span>
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445
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<pre style="margin: 0;">+<span id="LC445" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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446
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<pre style="margin: 0;">+<span id="LC446" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="447" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
447
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<pre style="margin: 0;">+<span id="LC447" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="448" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
448
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<pre style="margin: 0;">+<span id="LC448" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">122</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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449
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<pre style="margin: 0;">+<span id="LC449" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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464
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450
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<pre style="margin: 0;"> <span id="LC450" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<pre style="margin: 0;">-<span id="LC465" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<pre style="margin: 0;">-<span id="LC466" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1011</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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467
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<pre style="margin: 0;">-<span id="LC467" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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468
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<pre style="margin: 0;">-<span id="LC468" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseq2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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<td class="diff-line-num old old_line" data-linenumber="469" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
469
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<td class="diff-line-num new_line old" data-linenumber="451" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC469" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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470
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<pre style="margin: 0;">-<span id="LC470" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1017</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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451
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<pre style="margin: 0;">+<span id="LC451" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1001</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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452
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<pre style="margin: 0;">+<span id="LC452" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="453" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<pre style="margin: 0;">+<span id="LC453" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^</span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">input</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">files</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">completed</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^</span></span>
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471
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454
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<pre style="margin: 0;"> <span id="LC454" class="line" lang="fortran"></span>
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472
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<td class="diff-line-num new_line" data-linenumber="455" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
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<pre style="margin: 0;"> <span id="LC455" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccc</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">initial</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">alignment</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'alignment.txt'</span><span class="p">:</span></span>
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473
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456
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<pre style="margin: 0;"> <span id="LC456" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_alignment</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">1.</span><span class="n" style="color: #333;">or</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">m_alignment_stick</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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474
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457
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<pre style="margin: 0;"> <span id="LC457" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">falign</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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475
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458
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<pre style="margin: 0;"> <span id="LC458" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_p</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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476
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459
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<pre style="margin: 0;"> <span id="LC459" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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477
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<td class="diff-line-num new_line old" data-linenumber="460" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC477" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9002</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1012</span><span class="p">)</span><span class="n" style="color: #333;">s1</span></span>
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478
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<pre style="margin: 0;">-<span id="LC478" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'s1='</span><span class="p">,</span><span class="nb" style="color: #0086b3;">trim</span><span class="p">(</span><span class="n" style="color: #333;">s1</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="460" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
460
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<pre style="margin: 0;">+<span id="LC460" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A5000)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1012</span><span class="p">)</span><span class="n" style="color: #333;">s1</span></span>
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479
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<td class="diff-line-num new_line" data-linenumber="461" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
461
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<pre style="margin: 0;"> <span id="LC461" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s1</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s2" style="color: #d14;">">"</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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480
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<td class="diff-line-num new_line" data-linenumber="462" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
462
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<pre style="margin: 0;"> <span id="LC462" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_p</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">n_p</span><span class="mi" style="color: #099;">+1</span></span>
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481
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463
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<pre style="margin: 0;"> <span id="LC463" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">''</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="484" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="466" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -484,14 +466,11 @@ c write(*,*)'s1=',trim(s1)</td>
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484
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466
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<pre style="margin: 0;"> <span id="LC466" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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485
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<td class="diff-line-num new_line" data-linenumber="467" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
467
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<pre style="margin: 0;"> <span id="LC467" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="p">)(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="p">)))</span></span>
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486
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468
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<pre style="margin: 0;"> <span id="LC468" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="p">//</span><span class="n" style="color: #333;">s1</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">s1</span><span class="p">))</span></span>
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487
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<td class="diff-line-num new_line old" data-linenumber="469" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC487" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">n_p</span><span class="p">,</span><span class="nb" style="color: #0086b3;">trim</span><span class="p">(</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="p">))</span></span>
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488
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469
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<pre style="margin: 0;"> <span id="LC469" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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489
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<td class="diff-line-num new_line" data-linenumber="470" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
470
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<pre style="margin: 0;"> <span id="LC470" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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490
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<td class="diff-line-num new_line" data-linenumber="471" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
471
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<pre style="margin: 0;"> <span id="LC471" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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491
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<td class="diff-line-num new_line" data-linenumber="472" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
472
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<pre style="margin: 0;"> <span id="LC472" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1012</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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492
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<td class="diff-line-num new_line" data-linenumber="473" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
473
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<pre style="margin: 0;"> <span id="LC473" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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493
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<pre style="margin: 0;">-<span id="LC493" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="nb" style="color: #0086b3;">trim</span><span class="p">(</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">))</span></span>
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494
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<td class="diff-line-num new_line old" data-linenumber="474" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC494" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="nb" style="color: #0086b3;">trim</span><span class="p">(</span><span class="k" style="font-weight: 600;">sequence</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">))</span></span>
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495
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<td class="diff-line-num new_line" data-linenumber="474" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
474
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<pre style="margin: 0;"> <span id="LC474" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">n_p</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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496
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<td class="diff-line-num new_line" data-linenumber="475" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
475
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<pre style="margin: 0;"> <span id="LC475" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'ERROR: FASTA format is wrong, two proteins'</span><span class="p">,</span></span>
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<td class="diff-line-num old_line" data-linenumber="497" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
497
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<td class="diff-line-num new_line" data-linenumber="476" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
476
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<pre style="margin: 0;"> <span id="LC476" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' should be included'</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="503" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="482" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -503,7 +482,6 @@ c write(*,*)trim(sequence(2))</td>
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503
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<td class="diff-line-num new_line" data-linenumber="482" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
482
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<pre style="margin: 0;"> <span id="LC482" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' run it anyway'</span></span>
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504
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<td class="diff-line-num new_line" data-linenumber="483" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
483
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<pre style="margin: 0;"> <span id="LC483" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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505
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484
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<pre style="margin: 0;"> <span id="LC484" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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506
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<td class="diff-line-num new_line old" data-linenumber="485" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC506" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9002</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A5000</span><span class="p">)</span></span>
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507
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485
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<pre style="margin: 0;"> <span id="LC485" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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486
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<pre style="margin: 0;"> <span id="LC486" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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509
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487
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<pre style="margin: 0;"> <span id="LC487" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">Scale</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TM</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">score</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">search</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">based</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">on</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">length</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">smaller</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">protein</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">---------></span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="495" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -517,7 +495,6 @@ c^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</td>
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517
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495
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<pre style="margin: 0;"> <span id="LC495" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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518
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<td class="diff-line-num new_line" data-linenumber="496" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
496
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<pre style="margin: 0;"> <span id="LC496" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">d0_min</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">d0</span><span class="mf" style="color: #099;">+0.8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!best for search, this should be changed when calculate real TM-score</span></span>
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<td class="diff-line-num old_line" data-linenumber="519" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
519
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497
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<pre style="margin: 0;"> <span id="LC497" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">d0</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="n" style="color: #333;">d0_min</span><span class="p">)</span><span class="n" style="color: #333;">d0</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">d0_min</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!min d0 in search=0.968, min d0 in output=0.5</span></span>
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520
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<pre style="margin: 0;">-<span id="LC520" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'d0 in search='</span><span class="p">,</span><span class="n" style="color: #333;">d0</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old_line" data-linenumber="521" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
521
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498
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<pre style="margin: 0;"> <span id="LC498" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">d00</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">d0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for quickly calculate TM-score in searching</span></span>
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522
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499
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<pre style="margin: 0;"> <span id="LC499" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">d00</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">8</span><span class="p">)</span><span class="n" style="color: #333;">d00</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">8</span></span>
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523
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500
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<pre style="margin: 0;"> <span id="LC500" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">d00</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mf" style="color: #099;">4.5</span><span class="p">)</span><span class="n" style="color: #333;">d00</span><span class="o" style="font-weight: 600;">=</span><span class="mf" style="color: #099;">4.5</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="547" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -570,7 +547,7 @@ c write(*,*)'d0 in search=',d0</td>
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570
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547
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<pre style="margin: 0;"> <span id="LC547" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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571
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548
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<pre style="margin: 0;"> <span id="LC548" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!record alignment</span></span>
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572
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549
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<pre style="margin: 0;"> <span id="LC549" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="573" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
573
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<pre style="margin: 0;">-<span id="LC573" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ss<span class="idiff left">1</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">m1</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">i</span></span><span class="p"><span class="idiff">))</span></span><span class="ow" style="font-weight: 600;"><span class="idiff">.eq.</span></span><span class="n" style="color: #333;"><span class="idiff">ss2</span></span><span class="p"><span class="idiff right">(</span></span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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550
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<pre style="margin: 0;">+<span id="LC550" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ss</span><span class="p"><span class="idiff left">(</span></span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">m1</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">i</span></span><span class="p"><span class="idiff">))</span></span><span class="ow" style="font-weight: 600;"><span class="idiff">.eq.</span></span><span class="n" style="color: #333;"><span class="idiff">ss</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff">2</span></span><span class="p"><span class="idiff right">,</span></span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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574
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551
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<pre style="margin: 0;"> <span id="LC551" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_eq</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">n_eq</span><span class="mi" style="color: #099;">+1</span></span>
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575
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<pre style="margin: 0;"> <span id="LC552" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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576
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553
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<pre style="margin: 0;"> <span id="LC553" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="556" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -579,7 +556,6 @@ c write(*,*)'d0 in search=',d0</td>
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579
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<td class="diff-line-num new_line" data-linenumber="556" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
556
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<pre style="margin: 0;"> <span id="LC556" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq_id</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">float</span><span class="p">(</span><span class="n" style="color: #333;">n_eq</span><span class="p">)/(</span><span class="n" style="color: #333;">n8_al</span><span class="mf" style="color: #099;">+0.00000001</span><span class="p">)</span></span>
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<td class="diff-line-num old_line" data-linenumber="580" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
580
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<td class="diff-line-num new_line" data-linenumber="557" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
557
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<pre style="margin: 0;"> <span id="LC557" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">call</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u3b</span><span class="p">(</span><span class="n" style="color: #333;">w</span><span class="p">,</span><span class="n" style="color: #333;">r_1</span><span class="p">,</span><span class="n" style="color: #333;">r_2</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">,</span><span class="n" style="color: #333;">rms</span><span class="p">,</span><span class="n" style="color: #333;">u</span><span class="p">,</span><span class="n" style="color: #333;">t</span><span class="p">,</span><span class="n" style="color: #333;">ier</span><span class="p">)</span></span>
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581
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<td class="diff-line-num new_line" data-linenumber="558" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
558
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<pre style="margin: 0;"> <span id="LC558" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">rmsd</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">dsqrt</span><span class="p">(</span><span class="n" style="color: #333;">rms</span><span class="p">/</span><span class="n" style="color: #333;">n8_al</span><span class="p">)</span></span>
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582
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<td class="diff-line-num new_line old" data-linenumber="559" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC582" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'---------'</span><span class="p">,</span><span class="n" style="color: #333;">rms</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">RMSD</span><span class="p">,</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span></span>
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583
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559
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<pre style="margin: 0;"> <span id="LC559" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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584
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<td class="diff-line-num new_line" data-linenumber="560" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
560
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<pre style="margin: 0;"> <span id="LC560" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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585
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561
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<pre style="margin: 0;"> <span id="LC561" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">alignment</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">done</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">all</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">cutoffs</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">were</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">based</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">on</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">shorter</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="651" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="627" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -651,7 +627,9 @@ c write(*,*)'---------',rms,n8_al,RMSD,u(1,1),t(1)</td>
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651
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627
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<pre style="margin: 0;"> <span id="LC627" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TMfix</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">TM8</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">n8_al</span><span class="p">/</span><span class="n" style="color: #333;">nseq2</span></span>
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652
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628
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<pre style="margin: 0;"> <span id="LC628" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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653
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629
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<pre style="margin: 0;"> <span id="LC629" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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654
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<pre style="margin: 0;">-<span id="LC654" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*********</span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">summary</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">******************************</span></span>
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630
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<pre style="margin: 0;">+<span id="LC630" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*****************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="631" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
631
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<pre style="margin: 0;">+<span id="LC631" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">screen</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TM</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">align</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">results</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">*</span></span>
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<pre style="margin: 0;">+<span id="LC632" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*****************************************</span></span>
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655
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633
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<pre style="margin: 0;"> <span id="LC633" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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656
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634
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<pre style="margin: 0;"> <span id="LC634" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'*****************************************************'</span><span class="p">,</span></span>
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657
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635
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<pre style="margin: 0;"> <span id="LC635" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'*********************'</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="755" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="733" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -755,244 +733,9 @@ c write(*,*)'---------',rms,n8_al,RMSD,u(1,1),t(1)</td>
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755
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<td class="diff-line-num new_line" data-linenumber="733" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
733
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<pre style="margin: 0;"> <span id="LC733" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' enddo'</span></span>
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756
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<td class="diff-line-num new_line" data-linenumber="734" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
734
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<pre style="margin: 0;"> <span id="LC734" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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<td class="diff-line-num old_line" data-linenumber="757" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
757
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<td class="diff-line-num new_line" data-linenumber="735" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
735
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<pre style="margin: 0;"> <span id="LC735" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span></span>
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758
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<td class="diff-line-num new_line old" data-linenumber="736" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC758" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">209</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">I2</span><span class="p">,</span><span class="l">f18.10</span><span class="p">,</span><span class="l">f15.10</span><span class="p">,</span><span class="l">f15.10</span><span class="p">,</span><span class="l">f15.10</span><span class="p">)</span></span>
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<td class="diff-line-num old_line" data-linenumber="759" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
759
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<td class="diff-line-num new_line" data-linenumber="736" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
736
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<pre style="margin: 0;"> <span id="LC736" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="760" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="737" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
737
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<pre style="margin: 0;">+<span id="LC737" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">209</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">I2</span><span class="p">,</span><span class="l">f18.10</span><span class="p">,</span><span class="l">f15.10</span><span class="p">,</span><span class="l">f15.10</span><span class="p">,</span><span class="l">f15.10</span><span class="p">)</span></span>
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760
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738
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<pre style="margin: 0;"> <span id="LC738" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="761" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
761
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC761" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*********</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">superposition</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">******************************</span></span>
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<td class="diff-line-num old old_line" data-linenumber="762" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
762
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC762" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_out</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="763" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
763
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC763" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">11</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">superimpostion</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">the</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aligned</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">regions</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-------------></span></span>
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764
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC764" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1236</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">i5</span><span class="p">,</span><span class="s1" style="color: #d14;">' CA '</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' A'</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3X</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="765" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
765
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC765" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1237</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">i5</span><span class="p">,</span><span class="s1" style="color: #d14;">' CA '</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' B'</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3X</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="766" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
766
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC766" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1238</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span></span>
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767
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC767" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1239</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'CONECT'</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="768" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
768
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC768" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">900</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="769" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
769
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC769" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">902</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'select '</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">':A,'</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">':B'</span><span class="p">)</span></span>
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770
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<pre style="margin: 0;">-<span id="LC770" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">903</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK TM-align Version '</span><span class="p">,</span><span class="l">A8</span><span class="p">,</span><span class="s1" style="color: #d14;">''</span><span class="p">)</span></span>
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771
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC771" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">104</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK Chain 1:'</span><span class="p">,</span><span class="l">A10</span><span class="p">,</span><span class="s1" style="color: #d14;">' Size='</span><span class="p">,</span><span class="l">I4</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="772" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
772
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC772" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">105</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK Chain 2:'</span><span class="p">,</span><span class="l">A10</span><span class="p">,</span><span class="s1" style="color: #d14;">' Size='</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span></span>
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<td class="diff-line-num old old_line" data-linenumber="773" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
773
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC773" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="l">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' (TM-score is normalized by '</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">', d0='</span><span class="p">,</span><span class="l">f6.2</span><span class="p">,</span><span class="s1" style="color: #d14;">')'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="774" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
774
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC774" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">106</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK Aligned length='</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">', RMSD='</span><span class="p">,</span><span class="l">f6.2</span><span class="p">,</span></span>
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<td class="diff-line-num old old_line" data-linenumber="775" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
775
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC775" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="l">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">', TM-score='</span><span class="p">,</span><span class="l">f7.5</span><span class="p">,</span><span class="s1" style="color: #d14;">', ID='</span><span class="p">,</span><span class="l">f5.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="776" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
776
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC776" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TM.sup=pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num old old_line" data-linenumber="777" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
777
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC777" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">script</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="778" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
778
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC778" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="779" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
779
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC779" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="780" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
780
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC780" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .45'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="781" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
781
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC781" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="782" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
782
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC782" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .20'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="783" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
783
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC783" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="784" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
784
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC784" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color white'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="785" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
785
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC785" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="786" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
786
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC786" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">dis2</span><span class="o" style="font-weight: 600;">=</span><span class="nb" style="color: #0086b3;">sqrt</span><span class="p">((</span><span class="n" style="color: #333;">xtm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">xtm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="o" style="font-weight: 600;">+</span></span>
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<td class="diff-line-num old old_line" data-linenumber="787" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
787
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC787" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">ytm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">ytm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="o" style="font-weight: 600;">+</span><span class="p">(</span><span class="n" style="color: #333;">ztm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">ztm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="788" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
788
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC788" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">dis2</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">d0_out</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="789" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
789
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC789" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">902</span><span class="p">)</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span></span>
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<td class="diff-line-num old old_line" data-linenumber="790" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
790
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC790" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="791" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
791
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC791" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="792" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
792
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC792" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="793" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
793
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC793" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="794" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
794
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC794" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="795" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
795
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC795" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">903</span><span class="p">)</span><span class="n" style="color: #333;">version</span></span>
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<td class="diff-line-num old old_line" data-linenumber="796" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
796
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC796" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">nseq1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="797" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
797
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC797" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">105</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">nseq2</span><span class="p">,</span><span class="nb" style="color: #0086b3;">int</span><span class="p">(</span><span class="n" style="color: #333;">anseq</span><span class="p">),</span><span class="n" style="color: #333;">d0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="798" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
798
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC798" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">106</span><span class="p">)</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">rmsd</span><span class="p">,</span><span class="n" style="color: #333;">TM2</span><span class="p">,</span><span class="n" style="color: #333;">seq_id</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="799" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
799
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC799" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="800" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
800
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC800" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="801" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
801
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC801" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ss1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span></span>
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<td class="diff-line-num old old_line" data-linenumber="802" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
802
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC802" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xtm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ytm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ztm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="803" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
803
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC803" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="804" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
804
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC804" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="805" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
805
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC805" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="806" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
806
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC806" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">),</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!connect atoms</span></span>
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<td class="diff-line-num old old_line" data-linenumber="807" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
807
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC807" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="808" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
808
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC808" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="809" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
809
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC809" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="810" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
810
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC810" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1237</span><span class="p">)</span><span class="mi" style="color: #099;">5000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ss2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span></span>
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<td class="diff-line-num old old_line" data-linenumber="811" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
811
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC811" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">$</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xtm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ytm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ztm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="812" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
812
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC812" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="813" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
813
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC813" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="814" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
814
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC814" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="815" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
815
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC815" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="mi" style="color: #099;">5000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">),</span><span class="mi" style="color: #099;">5000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="816" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
816
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC816" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="817" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
817
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC817" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="818" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
818
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC818" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">22</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">trace</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">whole</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'TM.sup_all'</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num old old_line" data-linenumber="819" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
819
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC819" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_all'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="820" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
820
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC820" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outnameall</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num old old_line" data-linenumber="821" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
821
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC821" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">script</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="822" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
822
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC822" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="823" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
823
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC823" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="824" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
824
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC824" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .45'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="825" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
825
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC825" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select none'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="826" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
826
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC826" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="827" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
827
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC827" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .20'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="828" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
828
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC828" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color white'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="829" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
829
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC829" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="830" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
830
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC830" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">dis2</span><span class="o" style="font-weight: 600;">=</span><span class="nb" style="color: #0086b3;">sqrt</span><span class="p">((</span><span class="n" style="color: #333;">xtm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">xtm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="o" style="font-weight: 600;">+</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="831" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
831
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC831" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">ytm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">ytm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="o" style="font-weight: 600;">+</span><span class="p">(</span><span class="n" style="color: #333;">ztm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">ztm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="832" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
832
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC832" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">dis2</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">d0_out</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="833" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
833
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC833" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">902</span><span class="p">)</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!select residue</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="834" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
834
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC834" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="835" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
835
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC835" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="836" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
836
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC836" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="837" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
837
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC837" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="838" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
838
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC838" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="839" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
839
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC839" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">903</span><span class="p">)</span><span class="n" style="color: #333;">version</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="840" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
840
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC840" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">nseq1</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="841" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
841
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC841" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">105</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">nseq2</span><span class="p">,</span><span class="nb" style="color: #0086b3;">int</span><span class="p">(</span><span class="n" style="color: #333;">anseq</span><span class="p">),</span><span class="n" style="color: #333;">d0</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="842" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
842
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<pre style="margin: 0;">-<span id="LC842" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">106</span><span class="p">)</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">rmsd</span><span class="p">,</span><span class="n" style="color: #333;">TM2</span><span class="p">,</span><span class="n" style="color: #333;">seq_id</span></span>
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843
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<pre style="margin: 0;">-<span id="LC843" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
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844
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<pre style="margin: 0;">-<span id="LC844" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseq1</span></span>
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845
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC845" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="846" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
846
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<pre style="margin: 0;">-<span id="LC846" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="847" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
847
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<pre style="margin: 0;">-<span id="LC847" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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848
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC848" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ss1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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<td class="diff-line-num old old_line" data-linenumber="849" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
849
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC849" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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850
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<pre style="margin: 0;">-<span id="LC850" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="851" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
851
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC851" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nseq1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="852" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
852
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<pre style="margin: 0;">-<span id="LC852" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CONECT atom numbers</span></span>
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853
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<pre style="margin: 0;">-<span id="LC853" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="854" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
854
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC854" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="855" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
855
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<pre style="margin: 0;">-<span id="LC855" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseq2</span></span>
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<td class="diff-line-num old old_line" data-linenumber="856" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
856
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<pre style="margin: 0;">-<span id="LC856" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1237</span><span class="p">)</span><span class="mi" style="color: #099;">5000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">ss2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num old old_line" data-linenumber="857" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
857
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC857" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">$</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="858" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
858
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC858" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="859" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
859
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC859" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="860" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
860
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC860" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nseq2</span></span>
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<td class="diff-line-num old old_line" data-linenumber="861" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
861
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC861" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="mi" style="color: #099;">5000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">5000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span></span>
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<td class="diff-line-num old old_line" data-linenumber="862" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
862
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC862" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="863" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
863
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC863" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="864" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
864
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC864" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">33</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">full</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atomic</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">whole</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'TM.sup_atm'</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num old old_line" data-linenumber="865" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
865
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC865" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_atm'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="866" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
866
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC866" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outnameall</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num old old_line" data-linenumber="867" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
867
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC867" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">script</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="868" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
868
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC868" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="869" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
869
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC869" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="870" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
870
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC870" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="871" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
871
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC871" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="872" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
872
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC872" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="873" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
873
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC873" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="874" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
874
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<pre style="margin: 0;">-<span id="LC874" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="875" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
875
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC875" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="876" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
876
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC876" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">903</span><span class="p">)</span><span class="n" style="color: #333;">version</span></span>
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<td class="diff-line-num old old_line" data-linenumber="877" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
877
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC877" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">nseq1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="878" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
878
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC878" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">105</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">nseq2</span><span class="p">,</span><span class="nb" style="color: #0086b3;">int</span><span class="p">(</span><span class="n" style="color: #333;">anseq</span><span class="p">),</span><span class="n" style="color: #333;">d0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="879" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
879
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC879" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">106</span><span class="p">)</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">rmsd</span><span class="p">,</span><span class="n" style="color: #333;">TM2</span><span class="p">,</span><span class="n" style="color: #333;">seq_id</span></span>
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<td class="diff-line-num old old_line" data-linenumber="880" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
880
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC880" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="881" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
881
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC881" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">na1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="882" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
882
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC882" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="883" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
883
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC883" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">mm1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!aligned residues</span></span>
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<td class="diff-line-num old old_line" data-linenumber="884" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
884
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC884" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="885" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
885
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC885" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="886" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
886
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC886" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="887" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
887
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC887" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="888" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
888
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC888" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">8888</span><span class="p">)</span><span class="n" style="color: #333;">ia1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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889
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<pre style="margin: 0;">-<span id="LC889" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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890
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC890" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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891
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC891" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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892
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC892" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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893
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC893" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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894
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC894" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="895" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
895
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC895" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="896" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
896
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC896" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">na2</span></span>
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<td class="diff-line-num old old_line" data-linenumber="897" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
897
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC897" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num old old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
898
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC898" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">mm2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!aligned residues</span></span>
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<td class="diff-line-num old old_line" data-linenumber="899" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
899
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC899" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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900
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC900" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">8889</span><span class="p">)</span><span class="n" style="color: #333;">ia2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ra2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num old old_line" data-linenumber="901" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
901
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC901" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ya2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">za2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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902
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC902" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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903
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC903" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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904
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC904" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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905
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC905" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="906" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
906
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC906" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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907
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC907" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">)</span></span>
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908
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<pre style="margin: 0;">-<span id="LC908" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">44</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">full</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atomic</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">whole</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'TM.sup_all_atm'</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num old old_line" data-linenumber="909" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
909
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC909" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_all_atm'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="910" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
910
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC910" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outnameall</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num old old_line" data-linenumber="911" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
911
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC911" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">script</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="912" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
912
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC912" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="913" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
913
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC913" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="914" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
914
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC914" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="915" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
915
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC915" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="916" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
916
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC916" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="917" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
917
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC917" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="918" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
918
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC918" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="919" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
919
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC919" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="920" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
920
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC920" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">903</span><span class="p">)</span><span class="n" style="color: #333;">version</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="921" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
921
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC921" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">nseq1</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="922" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
922
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
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<pre style="margin: 0;">-<span id="LC922" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">105</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">nseq2</span><span class="p">,</span><span class="nb" style="color: #0086b3;">int</span><span class="p">(</span><span class="n" style="color: #333;">anseq</span><span class="p">),</span><span class="n" style="color: #333;">d0</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="923" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
923
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
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<pre style="margin: 0;">-<span id="LC923" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">106</span><span class="p">)</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">rmsd</span><span class="p">,</span><span class="n" style="color: #333;">TM2</span><span class="p">,</span><span class="n" style="color: #333;">seq_id</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="924" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
924
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC924" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="925" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
925
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC925" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">na1</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="926" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
926
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC926" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="927" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
927
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC927" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="928" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
928
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC928" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="929" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
929
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC929" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">8888</span><span class="p">)</span><span class="n" style="color: #333;">ia1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num old old_line" data-linenumber="930" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
930
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC930" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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<td class="diff-line-num old old_line" data-linenumber="931" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
931
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC931" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="932" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
932
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC932" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="933" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
933
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC933" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="934" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
934
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC934" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">na2</span></span>
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<td class="diff-line-num old old_line" data-linenumber="935" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
935
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC935" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">8889</span><span class="p">)</span><span class="n" style="color: #333;">ia2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ra2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num old old_line" data-linenumber="936" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
936
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC936" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ya2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">za2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="937" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
937
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC937" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="938" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
938
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC938" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="939" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
939
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC939" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="940" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
940
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC940" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">55</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">full</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atomic</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">of</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">whole</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'TM.sup_all_atm_lig'</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">----></span></span>
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<td class="diff-line-num old old_line" data-linenumber="941" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
941
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC941" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_all_atm_lig'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="942" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
942
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
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<pre style="margin: 0;">-<span id="LC942" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outnameall</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="943" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
943
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC943" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">script</span><span class="p">:</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="944" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
944
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC944" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="945" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
945
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC945" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="946" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
946
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC946" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="947" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
947
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC947" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="948" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
948
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC948" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="949" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
949
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC949" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="950" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
950
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC950" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="951" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
951
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC951" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select ligand'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="952" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
952
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC952" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe 0.25'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="953" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
953
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC953" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select solvent'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="954" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
954
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC954" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'spacefill 0.25'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="955" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
955
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC955" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="956" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
956
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC956" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="957" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
957
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC957" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">903</span><span class="p">)</span><span class="n" style="color: #333;">version</span></span>
</pre>
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<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="958" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
958
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC958" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">nseq1</span></span>
</pre>
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</tr>
<tr class="line_holder old" id="" style="line-height: 1.6;">
<td class="diff-line-num old old_line" data-linenumber="959" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
959
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC959" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">105</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">nseq2</span><span class="p">,</span><span class="nb" style="color: #0086b3;">int</span><span class="p">(</span><span class="n" style="color: #333;">anseq</span><span class="p">),</span><span class="n" style="color: #333;">d0</span></span>
</pre>
</td>
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960
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC960" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">106</span><span class="p">)</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">rmsd</span><span class="p">,</span><span class="n" style="color: #333;">TM2</span><span class="p">,</span><span class="n" style="color: #333;">seq_id</span></span>
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<td class="diff-line-num old old_line" data-linenumber="961" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
961
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC961" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="962" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
962
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC962" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="963" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
963
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC963" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="964" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
964
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC964" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9001</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="965" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
965
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC965" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HETATM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="966" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
966
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC966" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8900</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">xxx</span><span class="p">,</span><span class="n" style="color: #333;">yyy</span><span class="p">,</span><span class="n" style="color: #333;">zzz</span></span>
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<td class="diff-line-num old old_line" data-linenumber="967" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
967
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC967" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xxn</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xxx</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yyy</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zzz</span></span>
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<td class="diff-line-num old old_line" data-linenumber="968" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
968
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC968" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">yyn</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xxx</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yyy</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zzz</span></span>
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<td class="diff-line-num old old_line" data-linenumber="969" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
969
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC969" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">zzn</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xxx</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yyy</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zzz</span></span>
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<td class="diff-line-num old old_line" data-linenumber="970" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
970
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC970" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">8901</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">21</span><span class="p">),</span><span class="s1" style="color: #d14;">'A'</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">30</span><span class="p">),</span><span class="n" style="color: #333;">xxn</span><span class="p">,</span><span class="n" style="color: #333;">yyn</span><span class="p">,</span><span class="n" style="color: #333;">zzn</span></span>
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<td class="diff-line-num old old_line" data-linenumber="971" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
971
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC971" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="972" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
972
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC972" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="973" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
973
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC973" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="974" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
974
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC974" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="975" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
975
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC975" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="976" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
976
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC976" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="977" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
977
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC977" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="978" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
978
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC978" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="979" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
979
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC979" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">9001</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1016</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="980" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
980
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC980" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HETATM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="981" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
981
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC981" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8900</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">xxx</span><span class="p">,</span><span class="n" style="color: #333;">yyy</span><span class="p">,</span><span class="n" style="color: #333;">zzz</span></span>
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<td class="diff-line-num old old_line" data-linenumber="982" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
982
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC982" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">8901</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">21</span><span class="p">),</span><span class="s1" style="color: #d14;">'B'</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">30</span><span class="p">),</span><span class="n" style="color: #333;">xxx</span><span class="p">,</span><span class="n" style="color: #333;">yyy</span><span class="p">,</span><span class="n" style="color: #333;">zzz</span></span>
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<td class="diff-line-num old old_line" data-linenumber="983" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
983
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC983" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="984" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
984
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC984" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="985" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
985
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC985" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1016</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="986" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
986
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC986" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="987" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
987
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC987" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="988" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
988
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC988" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">8</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="989" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
989
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC989" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8888</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' A'</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3x</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="990" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
990
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<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC990" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8889</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' B'</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3x</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="991" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
991
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
</td>
<td class="line_content old" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#fbe9eb">
<pre style="margin: 0;">-<span id="LC991" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8900</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a30</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="992" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
992
</td>
<td class="diff-line-num new_line old" data-linenumber="739" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC992" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8901</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a21</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">a8</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
</pre>
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<pre style="margin: 0;">-<span id="LC993" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<pre style="margin: 0;">-<span id="LC994" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">finished</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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<pre style="margin: 0;">-<span id="LC995" class="line" lang="fortran"></span>
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739
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<pre style="margin: 0;"> <span id="LC739" class="line" lang="fortran"><span class="o" style="font-weight: 600;">************</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aligned</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">sequences</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">**************************</span></span>
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997
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740
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<pre style="margin: 0;"> <span id="LC740" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ii</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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998
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741
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<pre style="margin: 0;"> <span id="LC741" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1_old</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="1044" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -1044,6 +787,369 @@ c 55, output full-atomic structure of whole chain in 'TM.sup_all_atm_lig' --</td>
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1044
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787
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<pre style="margin: 0;"> <span id="LC787" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">10</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">10000A1</span><span class="p">)</span></span>
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1045
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788
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<pre style="margin: 0;"> <span id="LC788" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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1046
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789
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<pre style="margin: 0;"> <span id="LC789" class="line" lang="fortran"></span>
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790
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<pre style="margin: 0;">+<span id="LC790" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^</span><span class="n" style="color: #333;">screen</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">done</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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791
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<pre style="margin: 0;">+<span id="LC791" class="line" lang="fortran"></span>
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792
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<pre style="margin: 0;">+<span id="LC792" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_out</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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793
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<pre style="margin: 0;">+<span id="LC793" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">stop</span></span>
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794
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<pre style="margin: 0;">+<span id="LC794" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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795
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<pre style="margin: 0;">+<span id="LC795" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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796
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<pre style="margin: 0;">+<span id="LC796" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******************************************************</span></span>
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797
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<pre style="margin: 0;">+<span id="LC797" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">alignment</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Rasmal</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">review</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">*</span></span>
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798
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<pre style="margin: 0;">+<span id="LC798" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******************************************************</span></span>
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799
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<pre style="margin: 0;">+<span id="LC799" class="line" lang="fortran"></span>
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800
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<pre style="margin: 0;">+<span id="LC800" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*****************************************************************</span></span>
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<pre style="margin: 0;">+<span id="LC801" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*************</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Step</span><span class="mi" style="color: #099;">-1</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">all</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atom</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structures</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">******************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="802" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
802
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<pre style="margin: 0;">+<span id="LC802" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*****************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="803" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
803
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<pre style="margin: 0;">+<span id="LC803" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1002</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ic</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="804" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
804
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<pre style="margin: 0;">+<span id="LC804" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of lines in PDB file</span></span>
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<td class="diff-line-num new new_line" data-linenumber="805" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
805
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<pre style="margin: 0;">+<span id="LC805" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!end of first chain, decide to show aaa_all_atm_lig</span></span>
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<td class="diff-line-num new new_line" data-linenumber="806" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
806
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<pre style="margin: 0;">+<span id="LC806" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="807" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
807
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<pre style="margin: 0;">+<span id="LC807" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!file in PDB format %%%%%%%%%%-------></span></span>
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808
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<pre style="margin: 0;">+<span id="LC808" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="809" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
809
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<pre style="margin: 0;">+<span id="LC809" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="810" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
810
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<pre style="margin: 0;">+<span id="LC810" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">0.</span><span class="n" style="color: #333;">and</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!decide n_cut</span></span>
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<td class="diff-line-num new new_line" data-linenumber="811" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
811
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<pre style="margin: 0;">+<span id="LC811" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MOD'</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="812" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
812
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<pre style="margin: 0;">+<span id="LC812" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">or</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'END'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="813" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
813
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<pre style="margin: 0;">+<span id="LC813" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="814" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
814
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<pre style="margin: 0;">+<span id="LC814" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="815" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
815
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<pre style="margin: 0;">+<span id="LC815" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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816
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<pre style="margin: 0;">+<span id="LC816" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="817" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
817
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<pre style="margin: 0;">+<span id="LC817" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skip</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">model_number</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">>=</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-----------></span></span>
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818
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<pre style="margin: 0;">+<span id="LC818" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MODEL'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="819" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
819
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<pre style="margin: 0;">+<span id="LC819" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">model_num</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="820" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
820
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<pre style="margin: 0;">+<span id="LC820" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">model_num</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="821" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
821
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<pre style="margin: 0;">+<span id="LC821" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="822" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
822
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<pre style="margin: 0;">+<span id="LC822" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="823" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
823
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<pre style="margin: 0;">+<span id="LC823" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ENDMDL'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span></span>
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<td class="diff-line-num new new_line" data-linenumber="824" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
824
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<pre style="margin: 0;">+<span id="LC824" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="825" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
825
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<pre style="margin: 0;">+<span id="LC825" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="826" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
826
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<pre style="margin: 0;">+<span id="LC826" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="827" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
827
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<pre style="margin: 0;">+<span id="LC827" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="828" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
828
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<pre style="margin: 0;">+<span id="LC828" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="829" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
829
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<pre style="margin: 0;">+<span id="LC829" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HETATM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read ATOM/HETATM ====></span></span>
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<td class="diff-line-num new new_line" data-linenumber="830" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
830
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<pre style="margin: 0;">+<span id="LC830" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="831" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
831
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<pre style="margin: 0;">+<span id="LC831" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="832" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
832
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<pre style="margin: 0;">+<span id="LC832" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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<td class="diff-line-num new new_line" data-linenumber="833" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
833
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<pre style="margin: 0;">+<span id="LC833" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du3</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">22</span><span class="p">:</span><span class="mi" style="color: #099;">22</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!chain ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="834" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
834
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<pre style="margin: 0;">+<span id="LC834" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="835" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
835
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<pre style="margin: 0;">+<span id="LC835" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="836" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
836
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<pre style="margin: 0;">+<span id="LC836" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="837" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
837
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<pre style="margin: 0;">+<span id="LC837" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="838" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
838
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<pre style="margin: 0;">+<span id="LC838" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_insert</span></span>
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<td class="diff-line-num new new_line" data-linenumber="839" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
839
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<pre style="margin: 0;">+<span id="LC839" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du2</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!such atom was already read </span></span>
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<td class="diff-line-num new new_line" data-linenumber="840" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
840
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<pre style="margin: 0;">+<span id="LC840" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="841" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
841
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<pre style="margin: 0;">+<span id="LC841" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="842" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
842
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<pre style="margin: 0;">+<span id="LC842" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="843" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
843
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<pre style="margin: 0;">+<span id="LC843" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="844" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
844
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<pre style="margin: 0;">+<span id="LC844" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="845" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
845
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<pre style="margin: 0;">+<span id="LC845" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="846" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
846
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<pre style="margin: 0;">+<span id="LC846" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1---------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="847" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
847
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<pre style="margin: 0;">+<span id="LC847" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="848" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
848
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<pre style="margin: 0;">+<span id="LC848" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8999</span><span class="p">)</span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="849" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
849
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<pre style="margin: 0;">+<span id="LC849" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="850" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
850
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<pre style="margin: 0;">+<span id="LC850" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="851" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
851
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<pre style="margin: 0;">+<span id="LC851" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="852" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
852
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<pre style="margin: 0;">+<span id="LC852" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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853
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<pre style="margin: 0;">+<span id="LC853" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!remove space before ' CA'</span></span>
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854
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<pre style="margin: 0;">+<span id="LC854" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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855
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<pre style="margin: 0;">+<span id="LC855" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="856" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
856
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<pre style="margin: 0;">+<span id="LC856" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">50</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="857" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
857
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<pre style="margin: 0;">+<span id="LC857" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="858" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
858
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<pre style="margin: 0;">+<span id="LC858" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_ins</span></span>
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<td class="diff-line-num new new_line" data-linenumber="859" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
859
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<pre style="margin: 0;">+<span id="LC859" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="860" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
860
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<pre style="margin: 0;">+<span id="LC860" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="861" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
861
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<pre style="margin: 0;">+<span id="LC861" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="862" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
862
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<pre style="margin: 0;">+<span id="LC862" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="863" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
863
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<pre style="margin: 0;">+<span id="LC863" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="864" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
864
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<pre style="margin: 0;">+<span id="LC864" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<------mk=1</span></span>
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865
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<pre style="margin: 0;">+<span id="LC865" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<======read ATOM/HETATM</span></span>
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866
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<pre style="margin: 0;">+<span id="LC866" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip model_num >1</span></span>
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867
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<pre style="margin: 0;">+<span id="LC867" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!do while</span></span>
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<td class="diff-line-num new new_line" data-linenumber="868" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
868
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<pre style="margin: 0;">+<span id="LC868" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mmCIF format,if(iform(1).eq.2) %%%%%%%%%%%%%%%%</span></span>
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<td class="diff-line-num new new_line" data-linenumber="869" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
869
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<pre style="margin: 0;">+<span id="LC869" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of entries</span></span>
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870
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<pre style="margin: 0;">+<span id="LC870" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!start do-while ----------></span></span>
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871
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<pre style="margin: 0;">+<span id="LC871" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="872" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
872
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<pre style="margin: 0;">+<span id="LC872" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip unuseful read to save time</span></span>
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<td class="diff-line-num new new_line" data-linenumber="873" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
873
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<pre style="margin: 0;">+<span id="LC873" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'#'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'loop_'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="874" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
874
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<pre style="margin: 0;">+<span id="LC874" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="875" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
875
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<pre style="margin: 0;">+<span id="LC875" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">11</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="876" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
876
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<pre style="margin: 0;">+<span id="LC876" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="877" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
877
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<pre style="margin: 0;">+<span id="LC877" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num new new_line" data-linenumber="878" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
878
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<pre style="margin: 0;">+<span id="LC878" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.group_PDB'</span><span class="p">)</span><span class="n" style="color: #333;">i_group</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'ATOM','HETATM'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="879" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
879
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<pre style="margin: 0;">+<span id="LC879" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.id'</span><span class="p">)</span><span class="n" style="color: #333;">i_atomi</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,3,4</span></span>
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<td class="diff-line-num new new_line" data-linenumber="880" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
880
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<pre style="margin: 0;">+<span id="LC880" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.type_symbol'</span><span class="p">)</span><span class="n" style="color: #333;">i_type</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!N,C,O</span></span>
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<td class="diff-line-num new new_line" data-linenumber="881" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
881
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<pre style="margin: 0;">+<span id="LC881" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_atom_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_atom</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CA,O</span></span>
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882
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<pre style="margin: 0;">+<span id="LC882" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_alt_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_alt</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'.',A,B</span></span>
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883
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<pre style="margin: 0;">+<span id="LC883" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="884" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
884
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<pre style="margin: 0;">+<span id="LC884" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_comp_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_res</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!GLY,LEU</span></span>
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<td class="diff-line-num new new_line" data-linenumber="885" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
885
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<pre style="margin: 0;">+<span id="LC885" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_asym_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ch</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="886" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
886
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<pre style="margin: 0;">+<span id="LC886" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_entity_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ent</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,a,b</span></span>
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887
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<pre style="margin: 0;">+<span id="LC887" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_seq_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_resi</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="888" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
888
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<pre style="margin: 0;">+<span id="LC888" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_ins_code'</span><span class="p">)</span><span class="n" style="color: #333;">i_ins</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,?</span></span>
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<td class="diff-line-num new new_line" data-linenumber="889" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
889
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<pre style="margin: 0;">+<span id="LC889" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="890" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
890
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<pre style="margin: 0;">+<span id="LC890" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_x'</span><span class="p">)</span><span class="n" style="color: #333;">i_x</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!x, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="891" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
891
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<pre style="margin: 0;">+<span id="LC891" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_y'</span><span class="p">)</span><span class="n" style="color: #333;">i_y</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!y, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="892" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
892
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<pre style="margin: 0;">+<span id="LC892" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_z'</span><span class="p">)</span><span class="n" style="color: #333;">i_z</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!z, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="893" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
893
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<pre style="margin: 0;">+<span id="LC893" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_model_num'</span><span class="p">)</span><span class="n" style="color: #333;">i_mn</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!model number, 1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="894" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
894
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<pre style="margin: 0;">+<span id="LC894" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="895" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
895
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<pre style="margin: 0;">+<span id="LC895" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="896" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
896
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<pre style="margin: 0;">+<span id="LC896" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HETATM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'ATOM' =======></span></span>
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<td class="diff-line-num new new_line" data-linenumber="897" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
897
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<pre style="margin: 0;">+<span id="LC897" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">),</span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="k" style="font-weight: 600;">in</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
898
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<pre style="margin: 0;">+<span id="LC898" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skip</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">model_num</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">></span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">---------------------------------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="899" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
899
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<pre style="margin: 0;">+<span id="LC899" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="o" style="font-weight: 600;">></span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="900" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
900
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<pre style="margin: 0;">+<span id="LC900" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">model_num</span></span>
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<td class="diff-line-num new new_line" data-linenumber="901" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
901
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<pre style="margin: 0;">+<span id="LC901" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">model_num</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1016</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip model_num >1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="902" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
902
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<pre style="margin: 0;">+<span id="LC902" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="903" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
903
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<pre style="margin: 0;">+<span id="LC903" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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904
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<pre style="margin: 0;">+<span id="LC904" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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905
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<pre style="margin: 0;">+<span id="LC905" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">0.</span><span class="n" style="color: #333;">and</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!decide n_cut</span></span>
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<td class="diff-line-num new new_line" data-linenumber="906" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
906
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<pre style="margin: 0;">+<span id="LC906" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ch_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="907" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
907
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<pre style="margin: 0;">+<span id="LC907" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ent_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="908" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
908
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<pre style="margin: 0;">+<span id="LC908" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ch_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">ent_t</span><span class="ow" style="font-weight: 600;">.ne.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="909" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
909
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<pre style="margin: 0;">+<span id="LC909" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aent</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="910" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
910
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<pre style="margin: 0;">+<span id="LC910" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="911" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
911
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<pre style="margin: 0;">+<span id="LC911" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="912" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
912
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<pre style="margin: 0;">+<span id="LC912" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="913" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
913
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<pre style="margin: 0;">+<span id="LC913" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="914" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
914
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<pre style="margin: 0;">+<span id="LC914" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">this</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">does</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">not</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">care</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">inserted</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="915" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
915
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<pre style="margin: 0;">+<span id="LC915" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="916" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
916
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<pre style="margin: 0;">+<span id="LC916" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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<td class="diff-line-num new new_line" data-linenumber="917" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
917
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<pre style="margin: 0;">+<span id="LC917" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du3</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!chain ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="918" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
918
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<pre style="margin: 0;">+<span id="LC918" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_alt</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="919" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
919
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<pre style="margin: 0;">+<span id="LC919" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atom</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="920" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
920
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<pre style="margin: 0;">+<span id="LC920" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="921" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
921
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<pre style="margin: 0;">+<span id="LC921" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_insert</span></span>
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922
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<pre style="margin: 0;">+<span id="LC922" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du2</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!such atom was already read </span></span>
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<td class="diff-line-num new new_line" data-linenumber="923" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
923
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<pre style="margin: 0;">+<span id="LC923" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="924" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
924
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<pre style="margin: 0;">+<span id="LC924" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="925" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
925
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<pre style="margin: 0;">+<span id="LC925" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="926" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
926
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<pre style="margin: 0;">+<span id="LC926" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="927" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
927
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<pre style="margin: 0;">+<span id="LC927" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="928" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
928
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<pre style="margin: 0;">+<span id="LC928" class="line" lang="fortran"></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="929" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
929
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<pre style="margin: 0;">+<span id="LC929" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1 --------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="930" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
930
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<pre style="margin: 0;">+<span id="LC930" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="931" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
931
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<pre style="margin: 0;">+<span id="LC931" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_group</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="932" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
932
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<pre style="margin: 0;">+<span id="LC932" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atomi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="933" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
933
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<pre style="margin: 0;">+<span id="LC933" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atom</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="934" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
934
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<pre style="margin: 0;">+<span id="LC934" class="line" lang="fortran"><span class="o" style="font-weight: 600;">********</span><span class="n" style="color: #333;">add</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">space</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">before</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">------></span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="935" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
935
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<pre style="margin: 0;">+<span id="LC935" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))(</span><span class="mi" style="color: #099;">4</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="936" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
936
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<pre style="margin: 0;">+<span id="LC936" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span><span class="p">//</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="937" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
937
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<pre style="margin: 0;">+<span id="LC937" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="938" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
938
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<pre style="margin: 0;">+<span id="LC938" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_alt</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">! not used, because we alway use 1 atom for altLoc</span></span>
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<td class="diff-line-num new new_line" data-linenumber="939" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
939
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<pre style="margin: 0;">+<span id="LC939" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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<td class="diff-line-num new new_line" data-linenumber="940" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
940
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<pre style="margin: 0;">+<span id="LC940" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="941" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
941
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<pre style="margin: 0;">+<span id="LC941" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_res</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="942" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
942
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<pre style="margin: 0;">+<span id="LC942" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other chain</span></span>
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<td class="diff-line-num new new_line" data-linenumber="943" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
943
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<pre style="margin: 0;">+<span id="LC943" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aent</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other entity</span></span>
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<td class="diff-line-num new new_line" data-linenumber="944" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
944
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<pre style="margin: 0;">+<span id="LC944" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">)(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'0'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for HETATM</span></span>
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<td class="diff-line-num new new_line" data-linenumber="945" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
945
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<pre style="margin: 0;">+<span id="LC945" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="946" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
946
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<pre style="margin: 0;">+<span id="LC946" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="947" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
947
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<pre style="margin: 0;">+<span id="LC947" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'?'</span><span class="p">)</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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<td class="diff-line-num new new_line" data-linenumber="948" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
948
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<pre style="margin: 0;">+<span id="LC948" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="949" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
949
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<pre style="margin: 0;">+<span id="LC949" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_x</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="950" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
950
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<pre style="margin: 0;">+<span id="LC950" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_y</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="951" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
951
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<pre style="margin: 0;">+<span id="LC951" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_z</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="952" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
952
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<pre style="margin: 0;">+<span id="LC952" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="953" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
953
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<pre style="margin: 0;">+<span id="LC953" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="954" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
954
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<pre style="margin: 0;">+<span id="LC954" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">50</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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955
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<pre style="margin: 0;">+<span id="LC955" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="956" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
956
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<pre style="margin: 0;">+<span id="LC956" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_ins</span></span>
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<td class="diff-line-num new new_line" data-linenumber="957" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
957
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<pre style="margin: 0;">+<span id="LC957" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="958" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
958
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<pre style="margin: 0;">+<span id="LC958" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="959" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
959
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<pre style="margin: 0;">+<span id="LC959" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="960" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
960
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<pre style="margin: 0;">+<span id="LC960" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="961" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
961
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<pre style="margin: 0;">+<span id="LC961" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="962" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
962
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<pre style="margin: 0;">+<span id="LC962" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<---- mk=1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="963" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
963
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<pre style="margin: 0;">+<span id="LC963" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1016</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip model_num >1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="964" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
964
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<pre style="margin: 0;">+<span id="LC964" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<==== read 'ATOM'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="965" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
965
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<pre style="margin: 0;">+<span id="LC965" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----end do-while</span></span>
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<td class="diff-line-num new new_line" data-linenumber="966" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
966
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<pre style="margin: 0;">+<span id="LC966" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mmCIF format,if(iform(1).eq.2) %%%%%%%%%</span></span>
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967
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<pre style="margin: 0;">+<span id="LC967" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="968" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
968
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<pre style="margin: 0;">+<span id="LC968" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="969" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
969
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<pre style="margin: 0;">+<span id="LC969" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1002</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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970
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<pre style="margin: 0;">+<span id="LC970" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="971" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
971
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<pre style="margin: 0;">+<span id="LC971" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a6</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">a3</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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972
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<pre style="margin: 0;">+<span id="LC972" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="973" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
973
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<pre style="margin: 0;">+<span id="LC973" class="line" lang="fortran"><span class="o" style="font-weight: 600;">**********</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mark</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aligned</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">---------------></span></span>
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974
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<pre style="margin: 0;">+<span id="LC974" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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975
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<pre style="margin: 0;">+<span id="LC975" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="976" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
976
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<pre style="margin: 0;">+<span id="LC976" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="977" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
977
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<pre style="margin: 0;">+<span id="LC977" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="978" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
978
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<pre style="margin: 0;">+<span id="LC978" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cch</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'A'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="979" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
979
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<pre style="margin: 0;">+<span id="LC979" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cch</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'B'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="980" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
980
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<pre style="margin: 0;">+<span id="LC980" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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981
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<pre style="margin: 0;">+<span id="LC981" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="982" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
982
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<pre style="margin: 0;">+<span id="LC982" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*********************************************************************</span></span>
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983
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<pre style="margin: 0;">+<span id="LC983" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*************</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Step</span><span class="mi" style="color: #099;">-2</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structures</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Rasmol</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">******************</span></span>
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984
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<pre style="margin: 0;">+<span id="LC984" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*********************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="985" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
985
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<pre style="margin: 0;">+<span id="LC985" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1019</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ip</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">5</span></span>
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<td class="diff-line-num new new_line" data-linenumber="986" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
986
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<pre style="margin: 0;">+<span id="LC986" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa', aligned CA</span></span>
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<td class="diff-line-num new new_line" data-linenumber="987" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
987
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<pre style="margin: 0;">+<span id="LC987" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_all'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all', all CA</span></span>
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<td class="diff-line-num new new_line" data-linenumber="988" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
988
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<pre style="margin: 0;">+<span id="LC988" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_atm'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_atm', all aligned atoms</span></span>
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<td class="diff-line-num new new_line" data-linenumber="989" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
989
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<pre style="margin: 0;">+<span id="LC989" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="990" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
990
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<pre style="margin: 0;">+<span id="LC990" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="p">//</span><span class="s1" style="color: #d14;">'_all_atm'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all_atm', all atoms</span></span>
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991
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<pre style="margin: 0;">+<span id="LC991" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outnameall</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="992" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
992
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<pre style="margin: 0;">+<span id="LC992" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="p">//</span><span class="s1" style="color: #d14;">'_all_atm_lig'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all_atm_lig', all atom + ligand</span></span>
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<td class="diff-line-num new new_line" data-linenumber="993" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
993
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<pre style="margin: 0;">+<span id="LC993" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="994" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
994
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<pre style="margin: 0;">+<span id="LC994" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outnameall</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="995" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
995
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<pre style="margin: 0;">+<span id="LC995" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">script</span><span class="p">:</span></span>
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<td class="diff-line-num new new_line" data-linenumber="996" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
996
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<pre style="margin: 0;">+<span id="LC996" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">1.</span><span class="n" style="color: #333;">or</span><span class="ow" style="font-weight: 600;">.ip.</span><span class="n" style="color: #333;">eq</span><span class="mf" style="color: #099;">.2</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa','aaa_all'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="997" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
997
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<pre style="margin: 0;">+<span id="LC997" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="998" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
998
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<pre style="margin: 0;">+<span id="LC998" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="999" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
999
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<pre style="margin: 0;">+<span id="LC999" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .45'</span></span>
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1000
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<pre style="margin: 0;">+<span id="LC1000" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1001" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1001
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<pre style="margin: 0;">+<span id="LC1001" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .20'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1002" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1002
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<pre style="margin: 0;">+<span id="LC1002" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1003" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1003
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<pre style="margin: 0;">+<span id="LC1003" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'color white'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1004" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1004
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<pre style="margin: 0;">+<span id="LC1004" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1005" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1005
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<pre style="margin: 0;">+<span id="LC1005" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">dis2</span><span class="o" style="font-weight: 600;">=</span><span class="nb" style="color: #0086b3;">sqrt</span><span class="p">((</span><span class="n" style="color: #333;">xtm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">xtm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="o" style="font-weight: 600;">+</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1006" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1006
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<pre style="margin: 0;">+<span id="LC1006" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">ytm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">ytm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="o" style="font-weight: 600;">+</span><span class="p">(</span><span class="n" style="color: #333;">ztm1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">ztm2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="o" style="font-weight: 600;">**</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1007" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1007
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<pre style="margin: 0;">+<span id="LC1007" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">dis2</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">d0_out</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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1008
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<pre style="margin: 0;">+<span id="LC1008" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">902</span><span class="p">)</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">m1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)),</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">m2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!select residue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1009" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1009
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1009" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1010" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1010
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<pre style="margin: 0;">+<span id="LC1010" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1011" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1011
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<pre style="margin: 0;">+<span id="LC1011" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1012" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1012
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1012" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1013" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1013
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<pre style="margin: 0;">+<span id="LC1013" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">3.</span><span class="n" style="color: #333;">or</span><span class="ow" style="font-weight: 600;">.ip.</span><span class="n" style="color: #333;">eq</span><span class="mf" style="color: #099;">.4</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_atm', 'aaa_all_atm'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1014" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1014
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1014" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1015" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1015
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1015" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1016" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1016
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1016" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1017" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1017
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1017" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1018" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1018
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1018" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1019" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1019
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1019" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1020" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1020
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1020" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1021" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1021
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1021" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all_atm_lig</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1022" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1022
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1022" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1023" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1023
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1023" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1024" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1024
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1024" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
</pre>
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<tr class="line_holder new" id="" style="line-height: 1.6;">
<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1025" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1025
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1025" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *A'</span></span>
</pre>
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<tr class="line_holder new" id="" style="line-height: 1.6;">
<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1026" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1026
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1026" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
</pre>
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</tr>
<tr class="line_holder new" id="" style="line-height: 1.6;">
<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1027" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1027
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1027" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select *B'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1028" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1028
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1028" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1029" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1029
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1029" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select ligand'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1030" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1030
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1030" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe 0.25'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1031" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1031
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1031" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select solvent'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1032" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1032
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1032" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'spacefill 0.25'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1033" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1033
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1033" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1034" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1034
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1034" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1035" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1035
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1035" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1036" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1036
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1036" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">903</span><span class="p">)</span><span class="n" style="color: #333;">version</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1037" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1037
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1037" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">nseq1</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1038" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1038
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1038" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">105</span><span class="p">)</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">nseq2</span><span class="p">,</span><span class="nb" style="color: #0086b3;">int</span><span class="p">(</span><span class="n" style="color: #333;">anseq</span><span class="p">),</span><span class="n" style="color: #333;">d0</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1039" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1039
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1039" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">106</span><span class="p">)</span><span class="n" style="color: #333;">n8_al</span><span class="p">,</span><span class="n" style="color: #333;">rmsd</span><span class="p">,</span><span class="n" style="color: #333;">TM2</span><span class="p">,</span><span class="n" style="color: #333;">seq_id</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1040" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1040
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1040" class="line" lang="fortran"></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1041" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1041
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1041" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">------------</span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">coordinates</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-----------></span><span class="w" style="color: #bbb;"> </span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1042" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1042
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1042" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ic</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1043" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1043
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1043" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!na=1-5000</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1044" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1044
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1044" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for CONECT</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1045" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1045
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1045" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!na=5001-10000</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1046" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1046
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<pre style="margin: 0;">+<span id="LC1046" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">5000</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for CONECT</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1047
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<pre style="margin: 0;">+<span id="LC1047" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1048" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1048
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<pre style="margin: 0;">+<span id="LC1048" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'ip='</span><span class="p">,</span><span class="n" style="color: #333;">ip</span><span class="p">,</span><span class="s1" style="color: #d14;">'ic='</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1049" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1049
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<pre style="margin: 0;">+<span id="LC1049" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1050" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1050
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<pre style="margin: 0;">+<span id="LC1050" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1051" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1051
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<pre style="margin: 0;">+<span id="LC1051" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!there is no cut</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1052" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1052
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<pre style="margin: 0;">+<span id="LC1052" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1053" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1053
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<pre style="margin: 0;">+<span id="LC1053" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1054" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1054
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<pre style="margin: 0;">+<span id="LC1054" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">----------</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">decide</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">we</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">should</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">this</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">line</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1055" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1055
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<pre style="margin: 0;">+<span id="LC1055" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1056" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1056
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<pre style="margin: 0;">+<span id="LC1056" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa', aligned CA</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1057" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1057
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<pre style="margin: 0;">+<span id="LC1057" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1058" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1058
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<pre style="margin: 0;">+<span id="LC1058" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1059" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1059
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<pre style="margin: 0;">+<span id="LC1059" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1060" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1060
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<pre style="margin: 0;">+<span id="LC1060" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1061" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1061
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<pre style="margin: 0;">+<span id="LC1061" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1062" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1062
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<pre style="margin: 0;">+<span id="LC1062" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1063" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1063
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<pre style="margin: 0;">+<span id="LC1063" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">120</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!each line output once</span></span>
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</td>
<td class="diff-line-num new new_line" data-linenumber="1064" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1064
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1064" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1065" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1065
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1065" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1066" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1066
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1066" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1067" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1067
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1067" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1068" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1068
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1068" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1069" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1069
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1069" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all', all CA</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1070" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1070
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1070" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1071" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1071
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1071" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1072" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1072
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1072" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1073" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1073
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1073" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1074" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1074
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1074" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1075" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1075
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1075" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_atm', all aligned atoms</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1076" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1076
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1076" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1077" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1077
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1077" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n8_al</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1078" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1078
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1078" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1079" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1079
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1079" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)))</span><span class="k" style="font-weight: 600;">then</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1080" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1080
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1080" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1081" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1081
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1081" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">120</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!each line output once</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1082" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1082
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1082" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
</td>
</tr>
<tr class="line_holder new" id="" style="line-height: 1.6;">
<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1083" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1083
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1083" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1084" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1084
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<pre style="margin: 0;">+<span id="LC1084" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1085" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1085
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<pre style="margin: 0;">+<span id="LC1085" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1086" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1086
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<pre style="margin: 0;">+<span id="LC1086" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all_atm', all atoms</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1087" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1087
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<pre style="margin: 0;">+<span id="LC1087" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.le.</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1088" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1088
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<pre style="margin: 0;">+<span id="LC1088" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1089" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1089
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<pre style="margin: 0;">+<span id="LC1089" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1090" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1090
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<pre style="margin: 0;">+<span id="LC1090" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'aaa_all_atm_lig', all atoms and ligands</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1091" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1091
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<pre style="margin: 0;">+<span id="LC1091" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1092" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1092
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<pre style="margin: 0;">+<span id="LC1092" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1093" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1093
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<pre style="margin: 0;">+<span id="LC1093" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">120</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1094" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1094
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<pre style="margin: 0;">+<span id="LC1094" class="line" lang="fortran"></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1095" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1095
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<pre style="margin: 0;">+<span id="LC1095" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1096" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1096
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<pre style="margin: 0;">+<span id="LC1096" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ip</span><span class="p">,</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="s1" style="color: #d14;">'mk='</span><span class="p">,</span><span class="n" style="color: #333;">mk</span><span class="p">,</span><span class="n" style="color: #333;">n_cut</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1097" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1097
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<pre style="margin: 0;">+<span id="LC1097" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1-----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1098" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1098
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1098" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1099" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1099
</td>
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<pre style="margin: 0;">+<span id="LC1099" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1100
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<pre style="margin: 0;">+<span id="LC1100" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1101" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1101
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<pre style="margin: 0;">+<span id="LC1101" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span></span>
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1102
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<pre style="margin: 0;">+<span id="LC1102" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1103" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1103
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<pre style="margin: 0;">+<span id="LC1103" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1104" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1104
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<pre style="margin: 0;">+<span id="LC1104" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1105" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1105
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<pre style="margin: 0;">+<span id="LC1105" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1106" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1106
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<pre style="margin: 0;">+<span id="LC1106" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1107" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1107
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<pre style="margin: 0;">+<span id="LC1107" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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1108
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<pre style="margin: 0;">+<span id="LC1108" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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1109
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<pre style="margin: 0;">+<span id="LC1109" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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1110
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<pre style="margin: 0;">+<span id="LC1110" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1111" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1111
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<pre style="margin: 0;">+<span id="LC1111" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">--------------</span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">x</span><span class="p">,</span><span class="n" style="color: #333;">y</span><span class="p">,</span><span class="n" style="color: #333;">z</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">---------------------------------></span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="1112" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1112
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<pre style="margin: 0;">+<span id="LC1112" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">na</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of atoms for CONECT</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1113" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1113
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<pre style="margin: 0;">+<span id="LC1113" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">1.</span><span class="n" style="color: #333;">or</span><span class="ow" style="font-weight: 600;">.ip.</span><span class="n" style="color: #333;">eq</span><span class="mf" style="color: #099;">.2</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!need CONECT</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1114" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1114
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<pre style="margin: 0;">+<span id="LC1114" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">na</span><span class="p">,</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1115" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1115
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<pre style="margin: 0;">+<span id="LC1115" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span><span class="n" style="color: #333;">Cch</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1116
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<pre style="margin: 0;">+<span id="LC1116" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1117
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<pre style="margin: 0;">+<span id="LC1117" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!all atoms</span></span>
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1118
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<pre style="margin: 0;">+<span id="LC1118" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1119" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1119
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<pre style="margin: 0;">+<span id="LC1119" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span><span class="n" style="color: #333;">Cch</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1120" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1120
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<pre style="margin: 0;">+<span id="LC1120" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="s1" style="color: #d14;">''</span><span class="p">,</span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1121
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<pre style="margin: 0;">+<span id="LC1121" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1122" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1122
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<pre style="margin: 0;">+<span id="LC1122" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mk=1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1123" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1123
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<pre style="margin: 0;">+<span id="LC1123" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!do i=1,nL(ic)</span></span>
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1124
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<pre style="margin: 0;">+<span id="LC1124" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1125" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1125
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<pre style="margin: 0;">+<span id="LC1125" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'TER'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1126" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1126
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<pre style="margin: 0;">+<span id="LC1126" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ip</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mf" style="color: #099;">1.</span><span class="n" style="color: #333;">or</span><span class="ow" style="font-weight: 600;">.ip.</span><span class="n" style="color: #333;">eq</span><span class="mf" style="color: #099;">.2</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1127
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<pre style="margin: 0;">+<span id="LC1127" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1128
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<pre style="margin: 0;">+<span id="LC1128" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">na</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1129
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<pre style="margin: 0;">+<span id="LC1129" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A6,I5,I5)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'CONECT'</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CONECT atom numbers</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1130" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1130
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<pre style="margin: 0;">+<span id="LC1130" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1131" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1131
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<pre style="margin: 0;">+<span id="LC1131" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1132
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<pre style="margin: 0;">+<span id="LC1132" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">5002</span><span class="p">,</span><span class="n" style="color: #333;">na</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1133" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1133
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<pre style="margin: 0;">+<span id="LC1133" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A6,I5,I5)'</span><span class="p">)</span><span class="s1" style="color: #d14;">'CONECT'</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CONECT atom numbers</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1134" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1134
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<pre style="margin: 0;">+<span id="LC1134" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1135" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1135
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<pre style="margin: 0;">+<span id="LC1135" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1136" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1136
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<pre style="margin: 0;">+<span id="LC1136" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1137" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1137
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<pre style="margin: 0;">+<span id="LC1137" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!do ic=1,2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1138" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1138
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<pre style="margin: 0;">+<span id="LC1138" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1139" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1139
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<pre style="margin: 0;">+<span id="LC1139" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1019</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ip=1,5</span></span>
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1140
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<pre style="margin: 0;">+<span id="LC1140" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1141
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<pre style="margin: 0;">+<span id="LC1141" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">902</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'select '</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">':A,'</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">':B'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1142
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<pre style="margin: 0;">+<span id="LC1142" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">903</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK TM-align Version '</span><span class="p">,</span><span class="l">A8</span><span class="p">,</span><span class="s1" style="color: #d14;">''</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1143" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1143
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<pre style="margin: 0;">+<span id="LC1143" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">104</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK Chain 1:'</span><span class="p">,</span><span class="l">A10</span><span class="p">,</span><span class="s1" style="color: #d14;">' Size='</span><span class="p">,</span><span class="l">I4</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1144
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<pre style="margin: 0;">+<span id="LC1144" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">105</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK Chain 2:'</span><span class="p">,</span><span class="l">A10</span><span class="p">,</span><span class="s1" style="color: #d14;">' Size='</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1145
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<pre style="margin: 0;">+<span id="LC1145" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="l">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' (TM-score is normalized by '</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">', d0='</span><span class="p">,</span><span class="l">f6.2</span><span class="p">,</span><span class="s1" style="color: #d14;">')'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1146" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1146
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<pre style="margin: 0;">+<span id="LC1146" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">106</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK Aligned length='</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="s1" style="color: #d14;">', RMSD='</span><span class="p">,</span><span class="l">f6.2</span><span class="p">,</span></span>
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1147
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<pre style="margin: 0;">+<span id="LC1147" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="l">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">', TM-score='</span><span class="p">,</span><span class="l">f7.5</span><span class="p">,</span><span class="s1" style="color: #d14;">', ID='</span><span class="p">,</span><span class="l">f5.3</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1148" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1148
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<pre style="margin: 0;">+<span id="LC1148" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1236</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A6</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">a3</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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1149
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<pre style="margin: 0;">+<span id="LC1149" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1150" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1150
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<pre style="margin: 0;">+<span id="LC1150" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">finished</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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1151
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<pre style="margin: 0;">+<span id="LC1151" class="line" lang="fortran"></span>
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1152
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<pre style="margin: 0;">+<span id="LC1152" class="line" lang="fortran"></span>
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1047
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<td class="diff-line-num new_line" data-linenumber="1153" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
1153
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<pre style="margin: 0;"> <span id="LC1153" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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1048
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1154
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<pre style="margin: 0;"> <span id="LC1154" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">END</span></span>
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1049
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1155
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<pre style="margin: 0;"> <span id="LC1155" class="line" lang="fortran"></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="1573" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="1679" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -1573,23 +1679,16 @@ c 1->coil, 2->helix, 3->turn, 4->strand</td>
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<pre style="margin: 0;"> <span id="LC1679" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/zscore/zrms,n_al,rmsd_al</span></span>
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<pre style="margin: 0;"> <span id="LC1680" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/TM/TM,TMmax</span></span>
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<pre style="margin: 0;"> <span id="LC1681" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/init/invmap_i(nmax)</span></span>
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<pre style="margin: 0;">-<span id="LC1576" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/initial4/mm<span class="idiff left right">1(nmax),mm2(</span>nmax)</span></span>
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<pre style="margin: 0;">+<span id="LC1682" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/initial4/mm<span class="idiff left right">(2,</span>nmax)</span></span>
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1577
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1683
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<pre style="margin: 0;"> <span id="LC1683" class="line" lang="fortran"><span class="s1" style="color: #d14;"> logical contin</span></span>
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1578
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1684
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<pre style="margin: 0;"> <span id="LC1684" class="line" lang="fortran"></span>
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1685
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<pre style="margin: 0;"> <span id="LC1685" class="line" lang="fortran"><span class="s1" style="color: #d14;"> dimension ifr2(2,nmax,nmax),Lfr2(2,nmax),i_fr2(2)</span></span>
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1580
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1686
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<pre style="margin: 0;"> <span id="LC1686" class="line" lang="fortran"><span class="s1" style="color: #d14;"> dimension ifr(nmax)</span></span>
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<pre style="margin: 0;">-<span id="LC1581" class="line" lang="fortran"><span class="s1" style="color: #d14;"> dimension mm(2,nmax)</span></span>
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1582
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1687
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<pre style="margin: 0;"> <span id="LC1687" class="line" lang="fortran"><span class="s1" style="color: #d14;"> </span></span>
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1688
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<pre style="margin: 0;"> <span id="LC1688" class="line" lang="fortran"><span class="s1" style="color: #d14;"> fra_min=4 !>=4,minimum fragment for search</span></span>
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1584
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1689
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<pre style="margin: 0;"> <span id="LC1689" class="line" lang="fortran"><span class="s1" style="color: #d14;"> fra_min1=fra_min-1 !cutoff for shift, save time</span></span>
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1690
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<pre style="margin: 0;"> <span id="LC1690" class="line" lang="fortran"><span class="s1" style="color: #d14;"> dcu0=4.25</span></span>
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1691
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<pre style="margin: 0;"> <span id="LC1691" class="line" lang="fortran"><span class="s1" style="color: #d14;"> </span></span>
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<pre style="margin: 0;">-<span id="LC1587" class="line" lang="fortran"><span class="s1" style="color: #d14;"> do i=1,nseq1</span></span>
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<pre style="margin: 0;">-<span id="LC1588" class="line" lang="fortran"><span class="s1" style="color: #d14;"> mm(1,i)=mm1(i)</span></span>
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<pre style="margin: 0;">-<span id="LC1589" class="line" lang="fortran"><span class="s1" style="color: #d14;"> enddo</span></span>
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<pre style="margin: 0;">-<span id="LC1590" class="line" lang="fortran"><span class="s1" style="color: #d14;"> do i=1,nseq2</span></span>
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<pre style="margin: 0;">-<span id="LC1591" class="line" lang="fortran"><span class="s1" style="color: #d14;"> mm(2,i)=mm2(i)</span></span>
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<pre style="margin: 0;">-<span id="LC1592" class="line" lang="fortran"><span class="s1" style="color: #d14;"> enddo</span></span>
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<pre style="margin: 0;"> <span id="LC1692" class="line" lang="fortran"><span class="s1" style="color: #d14;"> GL_max=0</span></span>
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<pre style="margin: 0;"> <span id="LC1693" class="line" lang="fortran"><span class="s1" style="color: #d14;"> </span></span>
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<pre style="margin: 0;"> <span id="LC1694" class="line" lang="fortran"><span class="s1" style="color: #d14;">c do k=1,2 !k=1, fragment from protein1; k=2, fragment from protein2</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -1766,7 +1865,6 @@ c^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</td>
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<pre style="margin: 0;"> <span id="LC1865" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/d0/d0,anseq</span></span>
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<pre style="margin: 0;"> <span id="LC1866" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/d0min/d0_min</span></span>
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<pre style="margin: 0;"> <span id="LC1867" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/init/invmap_i(nmax)</span></span>
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<pre style="margin: 0;">-<span id="LC1769" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/initial4/mm1(nmax),mm2(nmax)</span></span>
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<pre style="margin: 0;"> <span id="LC1868" class="line" lang="fortran"><span class="s1" style="color: #d14;"> common/sec/isec(nmax),jsec(nmax)</span></span>
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1869
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<pre style="margin: 0;"> <span id="LC1869" class="line" lang="fortran"><span class="s1" style="color: #d14;"> double precision r_1(3,nmax),r_2(3,nmax),w(nmax)</span></span>
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<pre style="margin: 0;"> <span id="LC1870" class="line" lang="fortran"><span class="s1" style="color: #d14;"> double precision u(3,3),t(3),rms</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="3002" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -2904,7 +3002,7 @@ ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc</td>
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3002
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<pre style="margin: 0;"> <span id="LC3002" class="line" lang="fortran"><span class="s1" style="color: #d14;">* because it is about 1.5 times faster than a complete N-W code</span></span>
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3003
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<pre style="margin: 0;"> <span id="LC3003" class="line" lang="fortran"><span class="s1" style="color: #d14;">* and does not influence much the final structure alignment result.</span></span>
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2906
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3004
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<pre style="margin: 0;"> <span id="LC3004" class="line" lang="fortran"><span class="s1" style="color: #d14;">* In 1/1000 case, it may result in asymmetry, i.e. A_to_B!=B_to_A</span></span>
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<pre style="margin: 0;">-<span id="LC2907" class="line" lang="fortran"><span class="s1" style="color: #d14;">* For example, '</span><span class="mi" style="color: #099;">1</span><span class="n" style="color: #333;">se9A</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">pdb</span><span class="s1" style="color: #d14;">' and '</span><span class="mi" style="color: #099;">2</span><span class="n" style="color: #333;">edpA</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">pdb</span><span class="s1" style="color: #d14;">'</span></span>
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<pre style="margin: 0;">+<span id="LC3005" class="line" lang="fortran"><span class="s1" style="color: #d14;">* For example, '</span><span class="mi" style="color: #099;">1</span><span class="n" style="color: #333;">se9A</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">pdb</span><span class="s1" style="color: #d14;">' and '</span><span class="mi" style="color: #099;">2</span><span class="n" style="color: #333;">edpA</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">pdb</span><span class="s1" style="color: #d14;">'<span class="idiff left right"> (with score(i,j)=0 or 1 in SS)</span></span></span>
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3006
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<pre style="margin: 0;"> <span id="LC3006" class="line" lang="fortran"><span class="s1" style="color: #d14;">********************************************************************</span></span>
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<pre style="margin: 0;"> <span id="LC3007" class="line" lang="fortran"><span class="s1" style="color: #d14;"> SUBROUTINE DP(NSEQ1,NSEQ2)</span></span>
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3008
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<pre style="margin: 0;"> <span id="LC3008" class="line" lang="fortran"><span class="s1" style="color: #d14;"> PARAMETER(nmax=5000)</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -38,13 +38,16 @@</td>
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<pre style="margin: 0;"> <span id="LC38" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">complex</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">comparisons</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">where</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">multiple</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">chains</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">are</span></span>
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<pre style="margin: 0;"> <span id="LC39" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">merged</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">into</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">a</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">single</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Chain</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ID</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">now</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">included</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span></span>
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<pre style="margin: 0;"> <span id="LC40" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">the</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">files</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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<pre style="margin: 0;">+<span id="LC41" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2019</span><span class="p">/</span><span class="mi" style="color: #099;">07</span><span class="p">/</span><span class="mi" style="color: #099;">08</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Enabled</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TM</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">score</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">support</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">both</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">PDB</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mmCIF</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">formats</span><span class="p">,</span></span>
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<pre style="margin: 0;">+<span id="LC42" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">updated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">reading</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">which</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">makes</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">program</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">faster</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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<pre style="margin: 0;"> <span id="LC43" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*************************************************************************</span></span>
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<pre style="margin: 0;"> <span id="LC44" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<pre style="margin: 0;"> <span id="LC45" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">3</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">4</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">5</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">6</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">7</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!</span></span>
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<pre style="margin: 0;"> <span id="LC46" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">3456789012345678901234567890123456789012345678901234567890123456789012345678</span></span>
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<pre style="margin: 0;">-<span id="LC45" class="line" lang="fortran"></span>
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<pre style="margin: 0;">+<span id="LC47" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<pre style="margin: 0;"> <span id="LC48" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">program</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">TMscore</span></span>
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<pre style="margin: 0;">-<span id="LC47" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">PARAMETER</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">5000</span><span class="p">)</span></span>
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<pre style="margin: 0;">+<span id="LC49" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">PARAMETER</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">5000</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!maximum number of residues</span></span>
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<pre style="margin: 0;">+<span id="LC50" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">PARAMETER</span><span class="p">(</span><span class="n" style="color: #333;">namax</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">50000</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!maximum of atoms</span></span>
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<pre style="margin: 0;"> <span id="LC51" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<pre style="margin: 0;"> <span id="LC52" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">stru</span><span class="p">/</span><span class="n" style="color: #333;">xt</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">yt</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">zt</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">xb</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">yb</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">zb</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<pre style="margin: 0;"> <span id="LC53" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">nres</span><span class="p">/</span><span class="n" style="color: #333;">nresA</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">nresB</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">nseqA</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -54,13 +57,13 @@ c 3456789012345678901234567890123456789012345678901234567890123456789012345678</td>
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<pre style="margin: 0;"> <span id="LC57" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">k_ali</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">k_ali0</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<pre style="margin: 0;"> <span id="LC58" class="line" lang="fortran"></span>
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<pre style="margin: 0;"> <span id="LC59" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">fnam</span><span class="p">,</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">100</span><span class="p">),</span><span class="n" style="color: #333;">outname</span></span>
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57
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<pre style="margin: 0;">-<span id="LC57" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">3</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">:</span><span class="mi" style="color: #099;">20</span><span class="p">),</span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="60" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
60
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<pre style="margin: 0;">+<span id="LC60" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">3</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">:</span><span class="mi" style="color: #099;">20</span><span class="p">),</span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)<span class="idiff left">,</span></span><span class="n" style="color: #333;"><span class="idiff">aanam</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">ss</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff">2</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">nmax</span></span><span class="p"><span class="idiff right">)</span></span></span>
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58
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<td class="diff-line-num new_line" data-linenumber="61" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
61
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<pre style="margin: 0;"> <span id="LC61" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="n" style="color: #333;">du</span></span>
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59
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<td class="diff-line-num new_line old" data-linenumber="62" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC59" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chA</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">chB</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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60
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<td class="diff-line-num new_line old" data-linenumber="62" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC60" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">(</span><span class="mi" style="color: #099;"><span class="idiff left">90000</span></span><span class="p"><span class="idiff">),</span></span><span class="n" style="color: #333;"><span class="idiff">chain2</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff right">90000</span></span><span class="p">)</span></span>
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61
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<td class="diff-line-num new_line old" data-linenumber="62" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC61" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1A</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seq1B</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ali</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="62" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
62
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<pre style="margin: 0;">+<span id="LC62" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chA</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">chB</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)<span class="idiff left">,</span></span><span class="n" style="color: #333;"><span class="idiff">ch</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff">nmax</span></span><span class="p"><span class="idiff right">)</span></span></span>
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<td class="diff-line-num new new_line" data-linenumber="63" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
63
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<pre style="margin: 0;">+<span id="LC63" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">(</span><span class="n" style="color: #333;"><span class="idiff left">namax</span></span><span class="p"><span class="idiff">),</span></span><span class="n" style="color: #333;"><span class="idiff">chain2</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff right">namax</span></span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="64" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
64
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<pre style="margin: 0;">+<span id="LC64" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1A</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">seq1B</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ali</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">du1</span><span class="p"><span class="idiff left">,</span></span><span class="n" style="color: #333;"><span class="idiff">du3</span></span><span class="p"><span class="idiff">,</span></span><span class="n" style="color: #333;"><span class="idiff">du4</span></span><span class="o" style="font-weight: 600;"><span class="idiff">*</span></span><span class="mi" style="color: #099;"><span class="idiff right">2</span></span></span>
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62
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<td class="diff-line-num new_line" data-linenumber="65" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
65
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<pre style="margin: 0;"> <span id="LC65" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">sequenceA</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">sequenceB</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">sequenceM</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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63
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<td class="diff-line-num new_line old" data-linenumber="66" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC63" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="mi" style="color: #099;"><span class="idiff left">90000</span></span><span class="p"><span class="idiff">),</span></span><span class="n" style="color: #333;"><span class="idiff">ains2</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff right">90000</span></span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="66" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
66
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<pre style="margin: 0;">+<span id="LC66" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;"><span class="idiff left">namax</span></span><span class="p"><span class="idiff">),</span></span><span class="n" style="color: #333;"><span class="idiff">ains2</span></span><span class="p"><span class="idiff">(</span></span><span class="n" style="color: #333;"><span class="idiff right">namax</span></span><span class="p">)</span></span>
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64
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<td class="diff-line-num new_line" data-linenumber="67" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
67
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<pre style="margin: 0;"> <span id="LC67" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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65
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<td class="diff-line-num new_line" data-linenumber="68" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
68
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<pre style="margin: 0;"> <span id="LC68" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">L_ini</span><span class="p">(</span><span class="mi" style="color: #099;">100</span><span class="p">),</span><span class="n" style="color: #333;">iq</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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66
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<td class="diff-line-num new_line" data-linenumber="69" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
69
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<pre style="margin: 0;"> <span id="LC69" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">common</span><span class="p">/</span><span class="n" style="color: #333;">scores</span><span class="p">/</span><span class="n" style="color: #333;">score</span><span class="p">,</span><span class="n" style="color: #333;">score_maxsub</span><span class="p">,</span><span class="n" style="color: #333;">score_fix</span><span class="p">,</span><span class="n" style="color: #333;">score10</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="71" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -68,22 +71,35 @@ c 3456789012345678901234567890123456789012345678901234567890123456789012345678</td>
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68
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71
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<pre style="margin: 0;"> <span id="LC71" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">score</span><span class="p">,</span><span class="n" style="color: #333;">score_max</span><span class="p">,</span><span class="n" style="color: #333;">score_fix</span><span class="p">,</span><span class="n" style="color: #333;">score_fix_max</span></span>
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69
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<td class="diff-line-num new_line" data-linenumber="72" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
72
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<pre style="margin: 0;"> <span id="LC72" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">score_maxsub</span><span class="p">,</span><span class="n" style="color: #333;">score10</span></span>
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70
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<td class="diff-line-num new_line" data-linenumber="73" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
73
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<pre style="margin: 0;"> <span id="LC73" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">ya</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">za</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="74" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
74
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<pre style="margin: 0;">+<span id="LC74" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">x2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">y2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">z2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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71
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<td class="diff-line-num new_line" data-linenumber="75" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
75
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<pre style="margin: 0;"> <span id="LC75" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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72
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<td class="diff-line-num new_line old" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC72" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">10</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa1</span><span class="p">,</span><span class="n" style="color: #333;">ra1</span><span class="p">,</span><span class="n" style="color: #333;">aa2</span><span class="p">,</span><span class="n" style="color: #333;">ra2</span></span>
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73
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<td class="diff-line-num new_line old" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC73" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ia1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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74
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<td class="diff-line-num new_line old" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC74" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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75
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<td class="diff-line-num new_line old" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC75" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ia2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ra2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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76
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<td class="diff-line-num new_line old" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC76" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">ya2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">),</span><span class="n" style="color: #333;">za2</span><span class="p">(</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="76" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
76
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<pre style="margin: 0;">+<span id="LC76" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">10</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa1</span><span class="p">,</span><span class="n" style="color: #333;">ra1</span><span class="p">,</span><span class="n" style="color: #333;">aa2</span><span class="p">,</span><span class="n" style="color: #333;">ra2</span><span class="p">,</span><span class="n" style="color: #333;">du2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="77" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
77
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<pre style="margin: 0;">+<span id="LC77" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">integer</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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77
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<td class="diff-line-num new_line" data-linenumber="78" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
78
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<pre style="margin: 0;"> <span id="LC78" class="line" lang="fortran"></span>
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78
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<td class="diff-line-num new_line old" data-linenumber="79" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC78" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">),</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of atoms</span></span>
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79
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<td class="diff-line-num new_line old" data-linenumber="79" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC79" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">30</span><span class="p">),</span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">30</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom name</span></span>
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80
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<pre style="margin: 0;">-<span id="LC80" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">here</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">should</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">,</span><span class="n" style="color: #333;">k</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">but</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">beyond</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span></span>
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<td class="diff-line-num new old_line" data-linenumber="81" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="79" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
79
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<pre style="margin: 0;">+<span id="LC79" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">),</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">,</span><span class="mi" style="color: #099;">32</span><span class="p">:</span><span class="mi" style="color: #099;">122</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of atoms</span></span>
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<td class="diff-line-num new new_line" data-linenumber="80" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
80
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<pre style="margin: 0;">+<span id="LC80" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">5</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="mi" style="color: #099;">50</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom name</span></span>
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<td class="diff-line-num new new_line" data-linenumber="81" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
81
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<pre style="margin: 0;">+<span id="LC81" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">m12</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="82" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
82
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<pre style="margin: 0;">+<span id="LC82" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="83" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
83
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<pre style="margin: 0;">+<span id="LC83" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mmCIF</span></span>
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<td class="diff-line-num new old_line" data-linenumber="81" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="84" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
84
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<pre style="margin: 0;">+<span id="LC84" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="mi" style="color: #099;">1000</span><span class="p">),</span><span class="n" style="color: #333;">ent</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="85" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
85
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<pre style="margin: 0;">+<span id="LC85" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">500</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ch_t</span><span class="p">,</span><span class="n" style="color: #333;">ent_t</span><span class="p">,</span><span class="n" style="color: #333;">mn_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="86" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
86
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<pre style="margin: 0;">+<span id="LC86" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">20</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="87" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
87
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<pre style="margin: 0;">+<span id="LC87" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">6</span></span>
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<td class="diff-line-num new new_line" data-linenumber="88" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
88
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<pre style="margin: 0;">+<span id="LC88" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="89" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
89
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<pre style="margin: 0;">+<span id="LC89" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">9000</span><span class="p">),</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">),</span><span class="n" style="color: #333;">Aent</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="90" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
90
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<pre style="margin: 0;">+<span id="LC90" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">character</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="91" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
91
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<pre style="margin: 0;">+<span id="LC91" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="92" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
92
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<pre style="margin: 0;">+<span id="LC92" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">integer</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">),</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="93" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
93
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<pre style="margin: 0;">+<span id="LC93" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">dimension</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">),</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">),</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">),</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">namax</span><span class="p">),</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="94" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
94
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<pre style="margin: 0;">+<span id="LC94" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span></span>
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81
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95
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<pre style="margin: 0;"> <span id="LC95" class="line" lang="fortran"></span>
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82
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96
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<pre style="margin: 0;"> <span id="LC96" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">RMSD</span><span class="p">:</span></span>
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83
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<td class="diff-line-num new_line" data-linenumber="97" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
97
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<pre style="margin: 0;"> <span id="LC97" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">r_1</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">r_2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">r_3</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">),</span><span class="n" style="color: #333;">w</span><span class="p">(</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span></span>
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84
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<td class="diff-line-num new_line" data-linenumber="98" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
98
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<pre style="margin: 0;"> <span id="LC98" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">),</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">),</span><span class="n" style="color: #333;">rms</span><span class="p">,</span><span class="n" style="color: #333;">drms</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!armsd is real</span></span>
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85
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99
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<pre style="margin: 0;"> <span id="LC99" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">w</span><span class="w" style="color: #bbb;"> </span><span class="p">/</span><span class="n" style="color: #333;">nmax</span><span class="o" style="font-weight: 600;">*</span><span class="mf" style="color: #099;">1.0</span><span class="p">/</span></span>
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86
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100
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<pre style="margin: 0;"> <span id="LC100" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span></span>
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101
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<pre style="margin: 0;">+<span id="LC101" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="102" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
102
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<pre style="margin: 0;">+<span id="LC102" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="kt" style="color: #458; font-weight: 600;">double precision</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">),</span><span class="n" style="color: #333;">t2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for output</span></span>
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87
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103
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<pre style="margin: 0;"> <span id="LC103" class="line" lang="fortran"></span>
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88
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104
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<pre style="margin: 0;"> <span id="LC104" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aa</span><span class="p">/</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'BCK'</span><span class="p">,</span><span class="s1" style="color: #d14;">'GLY'</span><span class="p">,</span><span class="s1" style="color: #d14;">'ALA'</span><span class="p">,</span><span class="s1" style="color: #d14;">'SER'</span><span class="p">,</span><span class="s1" style="color: #d14;">'CYS'</span><span class="p">,</span></span>
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89
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<td class="diff-line-num new_line" data-linenumber="105" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
105
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<pre style="margin: 0;"> <span id="LC105" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'VAL'</span><span class="p">,</span><span class="s1" style="color: #d14;">'THR'</span><span class="p">,</span><span class="s1" style="color: #d14;">'ILE'</span><span class="p">,</span><span class="s1" style="color: #d14;">'PRO'</span><span class="p">,</span><span class="s1" style="color: #d14;">'MET'</span><span class="p">,</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="111" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -111,17 +127,19 @@ ccc</td>
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111
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<td class="diff-line-num new_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
127
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<pre style="margin: 0;"> <span id="LC127" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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112
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<td class="diff-line-num new_line" data-linenumber="128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
128
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<pre style="margin: 0;"> <span id="LC128" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'2. Run TM-score to compare two complex structures'</span><span class="p">,</span></span>
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113
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<td class="diff-line-num new_line" data-linenumber="129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
129
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<pre style="margin: 0;"> <span id="LC129" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' with multiple chains'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="114" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="130" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
130
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<pre style="margin: 0;">+<span id="LC130" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' (Compare all chains with the same chain'</span><span class="p">,</span></span>
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<td class="diff-line-num new old_line" data-linenumber="114" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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131
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<pre style="margin: 0;">+<span id="LC131" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' identifier)'</span></span>
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114
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<td class="diff-line-num new_line" data-linenumber="132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
132
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<pre style="margin: 0;"> <span id="LC132" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' >TMscore -c model native'</span></span>
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115
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133
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<pre style="margin: 0;"> <span id="LC133" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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<pre style="margin: 0;">-<span id="LC116" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'<span class="idiff left right">2</span>. TM-score normalized with an assigned scale d0'</span><span class="p">,</span></span>
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<td class="diff-line-num new new_line" data-linenumber="134" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
134
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<pre style="margin: 0;">+<span id="LC134" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'<span class="idiff left right">3</span>. TM-score normalized with an assigned scale d0'</span><span class="p">,</span></span>
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<td class="diff-line-num old_line" data-linenumber="117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
117
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<td class="diff-line-num new_line" data-linenumber="135" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
135
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<pre style="margin: 0;"> <span id="LC135" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">' e.g. 5 A:'</span></span>
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<td class="diff-line-num old_line" data-linenumber="118" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
118
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<td class="diff-line-num new_line" data-linenumber="136" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
136
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<pre style="margin: 0;"> <span id="LC136" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' >TMscore model native -d 5'</span></span>
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119
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<td class="diff-line-num new_line" data-linenumber="137" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
137
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<pre style="margin: 0;"> <span id="LC137" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="120" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
120
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<td class="diff-line-num new_line old" data-linenumber="138" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC120" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'<span class="idiff left right">3</span>. TM-score normalized by a specific length, '</span><span class="p">,</span></span>
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<td class="diff-line-num new old_line" data-linenumber="121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="138" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
138
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<pre style="margin: 0;">+<span id="LC138" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'<span class="idiff left right">4</span>. TM-score normalized by a specific length, '</span><span class="p">,</span></span>
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<td class="diff-line-num old_line" data-linenumber="121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
121
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<td class="diff-line-num new_line" data-linenumber="139" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
139
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<pre style="margin: 0;"> <span id="LC139" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'e.g. 120 AA:'</span></span>
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<td class="diff-line-num old_line" data-linenumber="122" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
122
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<td class="diff-line-num new_line" data-linenumber="140" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
140
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<pre style="margin: 0;"> <span id="LC140" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' >TMscore model native -l 120'</span></span>
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123
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<td class="diff-line-num new_line" data-linenumber="141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
141
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<pre style="margin: 0;"> <span id="LC141" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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124
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<td class="diff-line-num new_line old" data-linenumber="142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC124" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'<span class="idiff left right">4</span>. TM-score with superposition output, e.g. '</span><span class="p">,</span></span>
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<td class="diff-line-num new old_line" data-linenumber="125" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
142
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<pre style="margin: 0;">+<span id="LC142" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'<span class="idiff left right">5</span>. TM-score with superposition output, e.g. '</span><span class="p">,</span></span>
</pre>
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<td class="diff-line-num old_line" data-linenumber="125" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
125
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<td class="diff-line-num new_line" data-linenumber="143" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
143
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<pre style="margin: 0;"> <span id="LC143" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'</span><span class="se" style="color: #d14;">''</span><span class="s1" style="color: #d14;">TM.sup</span><span class="se" style="color: #d14;">''</span><span class="s1" style="color: #d14;">:'</span></span>
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<td class="diff-line-num old_line" data-linenumber="126" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
126
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<td class="diff-line-num new_line" data-linenumber="144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
144
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<pre style="margin: 0;"> <span id="LC144" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' >TMscore model native -o TM.sup'</span></span>
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<td class="diff-line-num old_line" data-linenumber="127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
127
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<td class="diff-line-num new_line" data-linenumber="145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
145
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<pre style="margin: 0;"> <span id="LC145" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">' To view the superimposed CA-traces by rasmol:'</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="164" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="182" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -164,141 +182,226 @@ ccc</td>
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164
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182
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<pre style="margin: 0;"> <span id="LC182" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">fnam</span></span>
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<td class="diff-line-num old_line" data-linenumber="165" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
165
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<td class="diff-line-num new_line" data-linenumber="183" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
183
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<pre style="margin: 0;"> <span id="LC183" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old_line" data-linenumber="166" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
166
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<td class="diff-line-num new_line" data-linenumber="184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
184
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<pre style="margin: 0;"> <span id="LC184" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="n" style="color: #333;">narg</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">115</span></span>
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<td class="diff-line-num new new_line" data-linenumber="185" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
185
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<pre style="margin: 0;">+<span id="LC185" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="186" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
186
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<pre style="margin: 0;">+<span id="LC186" class="line" lang="fortran"><span class="o" style="font-weight: 600;">**********</span><span class="n" style="color: #333;">decide</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="l">PDB</span><span class="w" style="color: #bbb;"> </span><span class="l">or</span><span class="w" style="color: #bbb;"> </span><span class="l">mmCIF</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-------------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="187" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
187
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<pre style="margin: 0;">+<span id="LC187" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="188" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
188
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<pre style="margin: 0;">+<span id="LC188" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!format of pdb(j)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="189" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
189
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<pre style="margin: 0;">+<span id="LC189" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="190" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
190
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<pre style="margin: 0;">+<span id="LC190" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="191" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
191
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<pre style="margin: 0;">+<span id="LC191" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="192" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
192
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<pre style="margin: 0;">+<span id="LC192" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HEADER'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="193" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
193
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<pre style="margin: 0;">+<span id="LC193" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'REMARK'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="194" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
194
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<pre style="margin: 0;">+<span id="LC194" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!PDB format</span></span>
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<td class="diff-line-num new new_line" data-linenumber="195" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
195
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<pre style="margin: 0;">+<span id="LC195" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">elseif</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'data'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'#'</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="196" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
196
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<pre style="margin: 0;">+<span id="LC196" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'loop_'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="197" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
197
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<pre style="margin: 0;">+<span id="LC197" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mmCIF format</span></span>
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<td class="diff-line-num new new_line" data-linenumber="198" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
198
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<pre style="margin: 0;">+<span id="LC198" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="199" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
199
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<pre style="margin: 0;">+<span id="LC199" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
200
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<pre style="margin: 0;">+<span id="LC200" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
201
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<pre style="margin: 0;">+<span id="LC201" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'error: file must in PDB or mmCIF format!'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
202
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<pre style="margin: 0;">+<span id="LC202" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
203
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<pre style="margin: 0;">+<span id="LC203" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="204" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
204
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<pre style="margin: 0;">+<span id="LC204" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new old_line" data-linenumber="167" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="205" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
205
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<pre style="margin: 0;">+<span id="LC205" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">decided</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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167
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206
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<pre style="margin: 0;"> <span id="LC206" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="168" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
168
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<td class="diff-line-num new_line old" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC168" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccc</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">first</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="p">:</span></span>
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169
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<td class="diff-line-num new_line old" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC169" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="170" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
170
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<td class="diff-line-num new_line old" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC170" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
171
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<td class="diff-line-num new_line old" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC171" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="172" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
172
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<pre style="margin: 0;">-<span id="LC172" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
173
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<pre style="margin: 0;">-<span id="LC173" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="174" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
174
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<pre style="margin: 0;">-<span id="LC174" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">101</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">104</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">102</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="175" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
175
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<td class="diff-line-num new_line old" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC175" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="176" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
176
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<pre style="margin: 0;">-<span id="LC176" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">102</span></span>
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177
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<pre style="margin: 0;">-<span id="LC177" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="178" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
178
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<td class="diff-line-num new_line old" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC178" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
207
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<pre style="margin: 0;">+<span id="LC207" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="s1" style="color: #d14;">'m_complex='</span><span class="p">,</span><span class="n" style="color: #333;">m_complex</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="208" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
208
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<pre style="margin: 0;">+<span id="LC208" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="209" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
209
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<pre style="margin: 0;">+<span id="LC209" class="line" lang="fortran"><span class="n" style="color: #333;">cccccccccRead</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">----------------></span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="210" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
210
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<pre style="margin: 0;">+<span id="LC210" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">we</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">only</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">need</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">following</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">keep</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">first</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">keep</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">only</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">one</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="p">):</span></span>
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<td class="diff-line-num new new_line" data-linenumber="211" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
211
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<pre style="margin: 0;">+<span id="LC211" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">x</span><span class="p">,</span><span class="n" style="color: #333;">y</span><span class="p">,</span><span class="n" style="color: #333;">z2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">----</span><span class="p">(</span><span class="n" style="color: #333;">x</span><span class="p">,</span><span class="n" style="color: #333;">y</span><span class="p">,</span><span class="n" style="color: #333;">z</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="212" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
212
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<pre style="margin: 0;">+<span id="LC212" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="o" style="font-weight: 600;">---</span><span class="n" style="color: #333;">residue</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">order</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">number</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">gapless</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">threading</span></span>
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<td class="diff-line-num new new_line" data-linenumber="213" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
213
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<pre style="margin: 0;">+<span id="LC213" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="o" style="font-weight: 600;">---</span><span class="n" style="color: #333;">residue</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">name</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="s1" style="color: #d14;">'GLY'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq_ID</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">calculation</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">and</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span></span>
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<td class="diff-line-num new new_line" data-linenumber="214" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
214
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<pre style="margin: 0;">+<span id="LC214" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">---</span><span class="n" style="color: #333;">insertion</span></span>
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<td class="diff-line-num new new_line" data-linenumber="215" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
215
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<pre style="margin: 0;">+<span id="LC215" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc</span></span>
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<td class="diff-line-num new new_line" data-linenumber="216" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
216
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<pre style="margin: 0;">+<span id="LC216" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1001</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ic</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="217" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
217
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<pre style="margin: 0;">+<span id="LC217" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num new new_line" data-linenumber="218" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
218
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<pre style="margin: 0;">+<span id="LC218" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="219" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
219
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<pre style="margin: 0;">+<span id="LC219" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!file in PDB format-------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="220" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
220
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<pre style="margin: 0;">+<span id="LC220" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!start do-while ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="221" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
221
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<pre style="margin: 0;">+<span id="LC221" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1013</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="222" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
222
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<pre style="margin: 0;">+<span id="LC222" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="223" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
223
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<pre style="margin: 0;">+<span id="LC223" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="224" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
224
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<pre style="margin: 0;">+<span id="LC224" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MOD'</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="225" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
225
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<pre style="margin: 0;">+<span id="LC225" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">or</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'END'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="226" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
226
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<pre style="margin: 0;">+<span id="LC226" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read the first chain</span></span>
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<td class="diff-line-num new new_line" data-linenumber="227" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
227
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<pre style="margin: 0;">+<span id="LC227" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="228" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
228
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<pre style="margin: 0;">+<span id="LC228" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="229" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
229
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<pre style="margin: 0;">+<span id="LC229" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skip</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">model_number</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">>=</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-----------></span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="230" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
230
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<pre style="margin: 0;">+<span id="LC230" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MODEL'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="231" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
231
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<pre style="margin: 0;">+<span id="LC231" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">model_num</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="232" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
232
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<pre style="margin: 0;">+<span id="LC232" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">model_num</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="233" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
233
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<pre style="margin: 0;">+<span id="LC233" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="234" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
234
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<pre style="margin: 0;">+<span id="LC234" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1013</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="235" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
235
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<pre style="margin: 0;">+<span id="LC235" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ENDMDL'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span></span>
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<td class="diff-line-num new new_line" data-linenumber="236" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
236
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<pre style="margin: 0;">+<span id="LC236" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="237" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
237
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<pre style="margin: 0;">+<span id="LC237" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="238" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
238
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<pre style="margin: 0;">+<span id="LC238" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="239" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
239
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<pre style="margin: 0;">+<span id="LC239" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="240" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
240
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<pre style="margin: 0;">+<span id="LC240" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
241
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<pre style="margin: 0;">+<span id="LC241" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="242" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
242
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<pre style="margin: 0;">+<span id="LC242" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'ATOM' =======></span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="243" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
243
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<pre style="margin: 0;">+<span id="LC243" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du4</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!will remove space before 'CA'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="244" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
244
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<pre style="margin: 0;">+<span id="LC244" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du4</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'CA' ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="245" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
245
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<pre style="margin: 0;">+<span id="LC245" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue insertion tag</span></span>
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<td class="diff-line-num new new_line" data-linenumber="246" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
246
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<pre style="margin: 0;">+<span id="LC246" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">this</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">does</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">not</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">care</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">inserted</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="247" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
247
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<pre style="margin: 0;">+<span id="LC247" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="248" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
248
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<pre style="margin: 0;">+<span id="LC248" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="249" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
249
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<pre style="margin: 0;">+<span id="LC249" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="250" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
250
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<pre style="margin: 0;">+<span id="LC250" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!since CA, cannot be >1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="251" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
251
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<pre style="margin: 0;">+<span id="LC251" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!this residue was already read, skip it</span></span>
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<td class="diff-line-num new new_line" data-linenumber="252" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
252
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<pre style="margin: 0;">+<span id="LC252" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="253" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
253
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<pre style="margin: 0;">+<span id="LC253" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="254" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
254
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<pre style="margin: 0;">+<span id="LC254" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="255" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
255
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<pre style="margin: 0;">+<span id="LC255" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1 ------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="256" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
256
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<pre style="margin: 0;">+<span id="LC256" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="257" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
257
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<pre style="margin: 0;">+<span id="LC257" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="s1" style="color: #d14;">'(a6,I5,a6,A3,a1,A1,I4,A1,a3,3F8.3)'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!variable include space, different from read(*,*)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="258" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
258
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<pre style="margin: 0;">+<span id="LC258" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">itmp</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aanam</span><span class="p">,</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="259" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
259
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<pre style="margin: 0;">+<span id="LC259" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">x2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">y2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">z2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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179
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<td class="diff-line-num new_line" data-linenumber="260" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
260
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<pre style="margin: 0;"> <span id="LC260" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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180
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC180" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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181
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<pre style="margin: 0;">-<span id="LC181" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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182
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<pre style="margin: 0;">-<span id="LC182" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num old old_line" data-linenumber="183" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
183
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC183" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!Residue_Insertion_tag</span></span>
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184
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC184" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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185
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC185" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="186" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
186
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC186" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ignor alternative residues/atoms</span></span>
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187
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC187" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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188
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC188" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span></span>
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<td class="diff-line-num old old_line" data-linenumber="189" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
189
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC189" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span></span>
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<td class="diff-line-num old old_line" data-linenumber="190" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
190
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC190" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom is a ALTloc</span></span>
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191
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<td class="diff-line-num new_line old" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC191" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
261
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<pre style="margin: 0;">+<span id="LC261" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="262" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
262
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<pre style="margin: 0;">+<span id="LC262" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new old_line" data-linenumber="192" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="263" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
263
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<pre style="margin: 0;">+<span id="LC263" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!nres1 only for check altLoc</span></span>
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<td class="diff-line-num new new_line" data-linenumber="264" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
264
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<pre style="margin: 0;">+<span id="LC264" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new old_line" data-linenumber="192" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="265" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
265
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<pre style="margin: 0;">+<span id="LC265" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">aanam</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue name, 'GLY', for seq_ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="266" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
266
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<pre style="margin: 0;">+<span id="LC266" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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<td class="diff-line-num new new_line" data-linenumber="267" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
267
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<pre style="margin: 0;">+<span id="LC267" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<-----mk=1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="268" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
268
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<pre style="margin: 0;">+<span id="LC268" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<---- read 'CA'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="269" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
269
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<pre style="margin: 0;">+<span id="LC269" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<==== read 'ATOM'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="270" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
270
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<pre style="margin: 0;">+<span id="LC270" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1014</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="271" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
271
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<pre style="margin: 0;">+<span id="LC271" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----end do-while</span></span>
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<td class="diff-line-num new new_line" data-linenumber="272" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
272
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<pre style="margin: 0;">+<span id="LC272" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mmCIF format,if(iform(1).eq.2)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="273" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
273
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<pre style="margin: 0;">+<span id="LC273" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of entries</span></span>
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<td class="diff-line-num new new_line" data-linenumber="274" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
274
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<pre style="margin: 0;">+<span id="LC274" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!start do-while ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="275" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
275
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<pre style="margin: 0;">+<span id="LC275" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1013</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="276" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
276
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<pre style="margin: 0;">+<span id="LC276" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip unuseful read to save time, suppose '#' appear before complex completed</span></span>
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<td class="diff-line-num new new_line" data-linenumber="277" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
277
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<pre style="margin: 0;">+<span id="LC277" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'#'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'loop_'</span><span class="ow" style="font-weight: 600;">.or.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="278" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
278
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<pre style="margin: 0;">+<span id="LC278" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'HETATM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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192
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<td class="diff-line-num new_line" data-linenumber="279" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
279
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<pre style="margin: 0;"> <span id="LC279" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="193" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
193
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC193" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="194" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
194
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC194" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="195" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
195
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC195" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="196" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
196
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC196" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num old old_line" data-linenumber="197" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
197
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC197" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span></span>
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<td class="diff-line-num old old_line" data-linenumber="198" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
198
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC198" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">30</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="199" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
199
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC199" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
200
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<td class="diff-line-num new_line old" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC200" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num old old_line" data-linenumber="201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
201
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<pre style="margin: 0;">-<span id="LC201" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="280" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
280
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<pre style="margin: 0;">+<span id="LC280" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">11</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="281" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
281
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<pre style="margin: 0;">+<span id="LC281" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="282" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
282
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<pre style="margin: 0;">+<span id="LC282" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num new new_line" data-linenumber="283" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
283
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<pre style="margin: 0;">+<span id="LC283" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_atom_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_atom</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CA,O, no need</span></span>
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<td class="diff-line-num new new_line" data-linenumber="284" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
284
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<pre style="margin: 0;">+<span id="LC284" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_alt_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_alt</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'.',A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="285" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
285
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<pre style="margin: 0;">+<span id="LC285" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_comp_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_res</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!GLY,LEU</span></span>
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<td class="diff-line-num new new_line" data-linenumber="286" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
286
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<pre style="margin: 0;">+<span id="LC286" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_asym_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ch</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="287" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
287
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<pre style="margin: 0;">+<span id="LC287" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_entity_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ent</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,a,b</span></span>
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<td class="diff-line-num new new_line" data-linenumber="288" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
288
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<pre style="margin: 0;">+<span id="LC288" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_seq_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_resi</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="289" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
289
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<pre style="margin: 0;">+<span id="LC289" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_ins_code'</span><span class="p">)</span><span class="n" style="color: #333;">i_ins</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,?</span></span>
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<td class="diff-line-num new new_line" data-linenumber="290" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
290
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<pre style="margin: 0;">+<span id="LC290" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_x'</span><span class="p">)</span><span class="n" style="color: #333;">i_x</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!x, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="291" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
291
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<pre style="margin: 0;">+<span id="LC291" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_y'</span><span class="p">)</span><span class="n" style="color: #333;">i_y</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!y, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="292" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
292
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<pre style="margin: 0;">+<span id="LC292" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_z'</span><span class="p">)</span><span class="n" style="color: #333;">i_z</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!z, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="293" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
293
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<pre style="margin: 0;">+<span id="LC293" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_model_num'</span><span class="p">)</span><span class="n" style="color: #333;">i_mn</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!model number, 1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="294" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
294
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<pre style="margin: 0;">+<span id="LC294" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="295" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
295
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<pre style="margin: 0;">+<span id="LC295" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'ATOM' =======></span></span>
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<td class="diff-line-num new new_line" data-linenumber="296" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
296
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<pre style="margin: 0;">+<span id="LC296" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">),</span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="k" style="font-weight: 600;">in</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!no space before characters</span></span>
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<td class="diff-line-num new new_line" data-linenumber="297" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
297
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<pre style="margin: 0;">+<span id="LC297" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atom</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'CA' ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="298" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
298
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<pre style="margin: 0;">+<span id="LC298" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="299" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
299
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<pre style="margin: 0;">+<span id="LC299" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="300" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
300
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<pre style="margin: 0;">+<span id="LC300" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!sometimes it may have no i_mn</span></span>
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<td class="diff-line-num new new_line" data-linenumber="301" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
301
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<pre style="margin: 0;">+<span id="LC301" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn_t</span></span>
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</td>
<td class="diff-line-num new new_line" data-linenumber="302" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
302
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<pre style="margin: 0;">+<span id="LC302" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mn_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first model</span></span>
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<td class="diff-line-num new new_line" data-linenumber="303" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
303
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<pre style="margin: 0;">+<span id="LC303" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="304" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
304
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<pre style="margin: 0;">+<span id="LC304" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ch_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="305" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
305
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<pre style="margin: 0;">+<span id="LC305" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ch_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first chain</span></span>
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<td class="diff-line-num new new_line" data-linenumber="306" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
306
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<pre style="margin: 0;">+<span id="LC306" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ent_t</span></span>
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<td class="diff-line-num new old_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="307" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
307
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<pre style="margin: 0;">+<span id="LC307" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ent_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">ent</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first entity</span></span>
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<td class="diff-line-num new new_line" data-linenumber="308" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
308
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<pre style="margin: 0;">+<span id="LC308" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new old_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="309" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
309
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC309" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!sometimes it may have no i_mn</span></span>
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<td class="diff-line-num new new_line" data-linenumber="310" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
310
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<pre style="margin: 0;">+<span id="LC310" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn_t</span></span>
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<td class="diff-line-num new old_line" data-linenumber="202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="311" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
311
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<pre style="margin: 0;">+<span id="LC311" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mn_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1016</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first model</span></span>
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<td class="diff-line-num new new_line" data-linenumber="312" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
312
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<pre style="margin: 0;">+<span id="LC312" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="313" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
313
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<pre style="margin: 0;">+<span id="LC313" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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314
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<pre style="margin: 0;">+<span id="LC314" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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315
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<pre style="margin: 0;">+<span id="LC315" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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316
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<pre style="margin: 0;">+<span id="LC316" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">this</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">does</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">not</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">care</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">inserted</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="317" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
317
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<pre style="margin: 0;">+<span id="LC317" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="318" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
318
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<pre style="margin: 0;">+<span id="LC318" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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319
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<pre style="margin: 0;">+<span id="LC319" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="320" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
320
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<pre style="margin: 0;">+<span id="LC320" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_alt</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="321" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
321
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<pre style="margin: 0;">+<span id="LC321" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="322" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
322
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<pre style="margin: 0;">+<span id="LC322" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!since CA, cannot be >1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="323" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
323
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<pre style="margin: 0;">+<span id="LC323" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!this residue was already read, skip it</span></span>
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<td class="diff-line-num new new_line" data-linenumber="324" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
324
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<pre style="margin: 0;">+<span id="LC324" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="325" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
325
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<pre style="margin: 0;">+<span id="LC325" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="326" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
326
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<pre style="margin: 0;">+<span id="LC326" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="327" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
327
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<pre style="margin: 0;">+<span id="LC327" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1 ------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="328" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
328
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<pre style="margin: 0;">+<span id="LC328" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="329" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
329
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<pre style="margin: 0;">+<span id="LC329" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other chain</span></span>
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<td class="diff-line-num new new_line" data-linenumber="330" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
330
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<pre style="margin: 0;">+<span id="LC330" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ent</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other entity</span></span>
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<td class="diff-line-num new new_line" data-linenumber="331" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
331
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<pre style="margin: 0;">+<span id="LC331" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check model number</span></span>
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202
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332
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<pre style="margin: 0;"> <span id="LC332" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
203
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<pre style="margin: 0;">-<span id="LC203" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ntt</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="204" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
204
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<td class="diff-line-num new_line old" data-linenumber="333" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC204" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ntt</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">102</span></span>
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<td class="diff-line-num old old_line" data-linenumber="205" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
205
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<pre style="margin: 0;">-<span id="LC205" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">na1</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="206" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
206
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<td class="diff-line-num new_line old" data-linenumber="333" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC206" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8999</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ia1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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<td class="diff-line-num old old_line" data-linenumber="207" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
207
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<td class="diff-line-num new_line old" data-linenumber="333" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC207" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">),</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">)</span></span>
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208
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<pre style="margin: 0;">-<span id="LC208" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;">na1</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="209" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
209
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<td class="diff-line-num new_line old" data-linenumber="333" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC209" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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210
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<pre style="margin: 0;">-<span id="LC210" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">eq</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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211
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<pre style="margin: 0;">-<span id="LC211" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="212" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
212
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<pre style="margin: 0;">-<span id="LC212" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">103</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">chA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">nresA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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213
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<pre style="margin: 0;">-<span id="LC213" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ya</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">za</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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214
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<pre style="margin: 0;">-<span id="LC214" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num new old_line" data-linenumber="215" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="333" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
333
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<pre style="margin: 0;">+<span id="LC333" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_x</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">x2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="334" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
334
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<pre style="margin: 0;">+<span id="LC334" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_y</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">y2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="335" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
335
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<pre style="margin: 0;">+<span id="LC335" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_z</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">z2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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336
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<pre style="margin: 0;">+<span id="LC336" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue order, 4,5,6</span></span>
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337
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<pre style="margin: 0;">+<span id="LC337" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue insertion, A, ?</span></span>
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<td class="diff-line-num new new_line" data-linenumber="338" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
338
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<pre style="margin: 0;">+<span id="LC338" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'?'</span><span class="p">)</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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<td class="diff-line-num new new_line" data-linenumber="339" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
339
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<pre style="margin: 0;">+<span id="LC339" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_res</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!residue name, 'GLY', for seq_ID</span></span>
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340
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<pre style="margin: 0;">+<span id="LC340" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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341
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<pre style="margin: 0;">+<span id="LC341" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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342
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<pre style="margin: 0;">+<span id="LC342" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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343
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<pre style="margin: 0;">+<span id="LC343" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres1</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!nres1 only for check altLoc</span></span>
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344
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<pre style="margin: 0;">+<span id="LC344" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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345
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<pre style="margin: 0;">+<span id="LC345" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span></span>
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346
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<pre style="margin: 0;">+<span id="LC346" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<-----mk=1</span></span>
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347
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<pre style="margin: 0;">+<span id="LC347" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<-----read 'CA'</span></span>
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348
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<pre style="margin: 0;">+<span id="LC348" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<==== read 'ATOM'</span></span>
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349
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<pre style="margin: 0;">+<span id="LC349" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1016</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip model_num >1</span></span>
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350
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<pre style="margin: 0;">+<span id="LC350" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----end do-while</span></span>
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351
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<pre style="margin: 0;">+<span id="LC351" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!if(iform(ic).eq.2)</span></span>
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352
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<pre style="margin: 0;">+<span id="LC352" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1013</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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353
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<pre style="margin: 0;">+<span id="LC353" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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354
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<pre style="margin: 0;">+<span id="LC354" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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355
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<pre style="margin: 0;">+<span id="LC355" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">-------</span><span class="n" style="color: #333;">convert</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'GLY'</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">to</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'G'</span><span class="p">,</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">etc</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="356" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
356
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<pre style="margin: 0;">+<span id="LC356" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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357
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<pre style="margin: 0;">+<span id="LC357" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseqA</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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358
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<pre style="margin: 0;">+<span id="LC358" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
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<td class="diff-line-num new new_line" data-linenumber="359" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
359
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<pre style="margin: 0;">+<span id="LC359" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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360
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<pre style="margin: 0;">+<span id="LC360" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nresA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="361" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
361
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<pre style="margin: 0;">+<span id="LC361" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!GLY</span></span>
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362
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<pre style="margin: 0;">+<span id="LC362" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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363
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<pre style="margin: 0;">+<span id="LC363" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">x2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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364
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<pre style="margin: 0;">+<span id="LC364" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ya</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">y2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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365
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<pre style="margin: 0;">+<span id="LC365" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">za</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">z2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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215
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366
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<pre style="margin: 0;"> <span id="LC366" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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216
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<td class="diff-line-num new_line old" data-linenumber="367" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC216" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s<span class="idiff left">eqA</span></span><span class="p"><span class="idiff right">(</span></span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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217
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<pre style="margin: 0;">-<span id="LC217" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1A</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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218
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<pre style="margin: 0;">-<span id="LC218" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">21</span></span>
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367
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<pre style="margin: 0;">+<span id="LC367" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s<span class="idiff left">s</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff">1</span></span><span class="p"><span class="idiff right">,</span></span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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368
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<pre style="margin: 0;">+<span id="LC368" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1A</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="w" style="color: #bbb;"><span class="idiff left"> </span></span><span class="c1" style="color: #998; font-style: italic;"><span class="idiff right">!G</span></span></span>
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369
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<pre style="margin: 0;">+<span id="LC369" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;"><span class="idiff left right">1</span>21</span></span>
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370
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<pre style="margin: 0;"> <span id="LC370" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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220
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371
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<pre style="margin: 0;"> <span id="LC371" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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221
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372
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<pre style="margin: 0;"> <span id="LC372" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1A</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="222" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
222
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<pre style="margin: 0;">-<span id="LC222" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">21</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="223" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
223
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<pre style="margin: 0;">-<span id="LC223" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">102</span></span>
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224
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<pre style="margin: 0;">-<span id="LC224" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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225
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<pre style="margin: 0;">-<span id="LC225" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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226
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<pre style="margin: 0;">-<span id="LC226" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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227
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC227" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">101</span></span>
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<td class="diff-line-num old old_line" data-linenumber="228" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
228
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC228" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">102</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="229" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
229
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC229" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">103</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A17</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">i4</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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230
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<pre style="margin: 0;">-<span id="LC230" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">104</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A100</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="231" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
231
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<pre style="margin: 0;">-<span id="LC231" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a6</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">a4</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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232
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<pre style="margin: 0;">-<span id="LC232" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="233" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
233
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<pre style="margin: 0;">-<span id="LC233" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseqA</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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<td class="diff-line-num old old_line" data-linenumber="234" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
234
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<pre style="margin: 0;">-<span id="LC234" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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<td class="diff-line-num old old_line" data-linenumber="235" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
235
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<pre style="margin: 0;">-<span id="LC235" class="line" lang="fortran"></span>
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<td class="diff-line-num old old_line" data-linenumber="236" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
236
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<pre style="margin: 0;">-<span id="LC236" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccc</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">data</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">from</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">first</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">file</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="237" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
237
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<pre style="margin: 0;">-<span id="LC237" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="238" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
238
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<pre style="margin: 0;">-<span id="LC238" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="239" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
239
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<pre style="margin: 0;">-<span id="LC239" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na2</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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240
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<pre style="margin: 0;">-<span id="LC240" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="241" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
241
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC241" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">201</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="mi" style="color: #099;">204</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">202</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num old old_line" data-linenumber="242" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
242
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC242" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="243" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
243
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC243" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">202</span></span>
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244
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC244" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="245" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
245
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC245" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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246
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<pre style="margin: 0;">-<span id="LC246" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="247" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
247
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC247" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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248
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC248" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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249
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC249" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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250
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC250" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du1</span></span>
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251
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<pre style="margin: 0;">-<span id="LC251" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="252" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
252
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC252" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="253" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
253
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC253" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="254" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
254
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC254" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num old old_line" data-linenumber="255" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
255
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC255" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span></span>
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<td class="diff-line-num old old_line" data-linenumber="256" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
256
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC256" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span></span>
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<td class="diff-line-num old old_line" data-linenumber="257" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
257
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC257" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="258" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
258
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<td class="diff-line-num new_line old" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC258" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="259" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
259
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<pre style="margin: 0;">-<span id="LC259" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="260" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="373" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
373
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<pre style="margin: 0;">+<span id="LC373" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">121</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old_line" data-linenumber="260" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
260
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<td class="diff-line-num new_line" data-linenumber="374" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
374
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<pre style="margin: 0;"> <span id="LC374" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="261" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
261
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC261" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="262" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
262
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC262" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="263" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
263
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC263" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num old old_line" data-linenumber="264" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
264
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC264" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span></span>
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<td class="diff-line-num old old_line" data-linenumber="265" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
265
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC265" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">30</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num old old_line" data-linenumber="266" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
266
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC266" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="267" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
267
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC267" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num old old_line" data-linenumber="268" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
268
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC268" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="269" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
269
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC269" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num old old_line" data-linenumber="270" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
270
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC270" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ntt</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ntt</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="271" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
271
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC271" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ntt</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="mi" style="color: #099;">90000</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">202</span></span>
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<td class="diff-line-num old old_line" data-linenumber="272" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
272
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC272" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">na2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">na2</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="273" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
273
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC273" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8999</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ia2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">ra2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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<td class="diff-line-num old old_line" data-linenumber="274" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
274
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC274" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">xa2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">ya2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">),</span><span class="n" style="color: #333;">za2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="275" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
275
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC275" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="n" style="color: #333;">na2</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="276" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
276
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC276" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' CA '</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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277
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<pre style="margin: 0;">-<span id="LC277" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">eq</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="s1" style="color: #d14;">' CA'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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278
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<pre style="margin: 0;">-<span id="LC278" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="279" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
279
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<pre style="margin: 0;">-<span id="LC279" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">203</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">chB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">nresB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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280
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<pre style="margin: 0;">-<span id="LC280" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">yb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">zb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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281
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<td class="diff-line-num new_line old" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC281" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">du1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="375" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
375
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<pre style="margin: 0;">+<span id="LC375" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new new_line" data-linenumber="376" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
376
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<pre style="margin: 0;">+<span id="LC376" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseqB</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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<td class="diff-line-num new new_line" data-linenumber="377" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
377
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<pre style="margin: 0;">+<span id="LC377" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
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<td class="diff-line-num new new_line" data-linenumber="378" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
378
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<pre style="margin: 0;">+<span id="LC378" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ch</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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379
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<pre style="margin: 0;">+<span id="LC379" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nresB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">mm</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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380
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<pre style="margin: 0;">+<span id="LC380" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ss</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'GLY'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="381" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
381
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<pre style="margin: 0;">+<span id="LC381" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">Cins</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="382" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
382
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<pre style="margin: 0;">+<span id="LC382" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">x2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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383
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<pre style="margin: 0;">+<span id="LC383" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">yb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">y2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="384" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
384
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<pre style="margin: 0;">+<span id="LC384" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">zb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">z2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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282
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<td class="diff-line-num new_line" data-linenumber="385" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
385
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<pre style="margin: 0;"> <span id="LC385" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">20</span></span>
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283
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<td class="diff-line-num new_line old" data-linenumber="386" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC283" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s<span class="idiff left">eqB</span></span><span class="p"><span class="idiff right">(</span></span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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284
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<pre style="margin: 0;">-<span id="LC284" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1B</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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285
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<td class="diff-line-num new_line old" data-linenumber="386" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC285" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">22</span></span>
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<td class="diff-line-num new old_line" data-linenumber="286" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="386" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
386
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<pre style="margin: 0;">+<span id="LC386" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s<span class="idiff left">s</span></span><span class="p"><span class="idiff">(</span></span><span class="mi" style="color: #099;"><span class="idiff">2</span></span><span class="p"><span class="idiff right">,</span></span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">aa</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="387" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
387
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<pre style="margin: 0;">+<span id="LC387" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1B</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="w" style="color: #bbb;"><span class="idiff left"> </span></span><span class="c1" style="color: #998; font-style: italic;"><span class="idiff right">!'G'</span></span></span>
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<td class="diff-line-num new old_line" data-linenumber="286" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="388" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
388
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<pre style="margin: 0;">+<span id="LC388" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;"><span class="idiff left right">1</span>22</span></span>
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<td class="diff-line-num old_line" data-linenumber="286" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
286
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<td class="diff-line-num new_line" data-linenumber="389" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
389
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<pre style="margin: 0;"> <span id="LC389" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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287
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<td class="diff-line-num new_line" data-linenumber="390" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
390
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<pre style="margin: 0;"> <span id="LC390" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old_line" data-linenumber="288" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
288
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<td class="diff-line-num new_line" data-linenumber="391" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
391
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<pre style="margin: 0;"> <span id="LC391" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">seq1B</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">slc</span><span class="p">(</span><span class="mi" style="color: #099;">-1</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="289" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
289
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<td class="diff-line-num new_line old" data-linenumber="392" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC289" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">22</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="290" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
290
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<td class="diff-line-num new_line old" data-linenumber="392" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC290" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">nmax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">202</span></span>
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<td class="diff-line-num old old_line" data-linenumber="291" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
291
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<td class="diff-line-num new_line old" data-linenumber="392" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC291" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="292" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="392" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
392
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<pre style="margin: 0;">+<span id="LC392" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">122</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new old_line" data-linenumber="292" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="393" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
393
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<pre style="margin: 0;">+<span id="LC393" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old_line" data-linenumber="292" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
292
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<td class="diff-line-num new_line" data-linenumber="394" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
394
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<pre style="margin: 0;"> <span id="LC394" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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293
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC293" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num old old_line" data-linenumber="294" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
294
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC294" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">201</span></span>
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<td class="diff-line-num old old_line" data-linenumber="295" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
295
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC295" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">202</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num old old_line" data-linenumber="296" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
296
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC296" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">203</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A17</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">i4</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="297" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
297
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC297" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">204</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A100</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="298" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
298
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC298" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="299" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
299
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC299" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nseqB</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">i</span></span>
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300
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<td class="diff-line-num new_line old" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC300" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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301
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<pre style="margin: 0;">-<span id="LC301" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="395" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
395
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<pre style="margin: 0;">+<span id="LC395" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1001</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="396" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
396
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<pre style="margin: 0;">+<span id="LC396" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^</span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">input</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">files</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">completed</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^</span></span>
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397
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<pre style="margin: 0;">+<span id="LC397" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="398" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
398
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<pre style="margin: 0;">+<span id="LC398" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
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<td class="diff-line-num new new_line" data-linenumber="399" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
399
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<pre style="margin: 0;">+<span id="LC399" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">xa</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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400
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<pre style="margin: 0;">+<span id="LC400" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="401" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
401
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<pre style="margin: 0;">+<span id="LC401" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
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<td class="diff-line-num new new_line" data-linenumber="402" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
402
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<pre style="margin: 0;">+<span id="LC402" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">xb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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403
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<pre style="margin: 0;">+<span id="LC403" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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404
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<pre style="margin: 0;">+<span id="LC404" class="line" lang="fortran"></span>
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302
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405
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<pre style="margin: 0;"> <span id="LC405" class="line" lang="fortran"><span class="o" style="font-weight: 600;">******************************************************************</span></span>
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303
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406
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<pre style="margin: 0;"> <span id="LC406" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">pickup</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">the</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aligned</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="p">:</span></span>
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304
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407
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<pre style="margin: 0;"> <span id="LC407" class="line" lang="fortran"><span class="o" style="font-weight: 600;">******************************************************************</span></span>
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<td class="diff-line-num unfold js-unfold new_line" data-linenumber="442" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -339,6 +442,10 @@ c^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</td>
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339
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442
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<pre style="margin: 0;"> <span id="LC442" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9999</span></span>
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340
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443
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<pre style="margin: 0;"> <span id="LC443" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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341
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444
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<pre style="margin: 0;"> <span id="LC444" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="445" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
445
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<pre style="margin: 0;">+<span id="LC445" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n_ali</span></span>
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446
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<pre style="margin: 0;">+<span id="LC446" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">iA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">iB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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447
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<pre style="margin: 0;">+<span id="LC447" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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448
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<pre style="margin: 0;">+<span id="LC448" class="line" lang="fortran"></span>
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342
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449
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<pre style="margin: 0;"> <span id="LC449" class="line" lang="fortran"><span class="o" style="font-weight: 600;">******************************************************************</span></span>
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343
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450
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<pre style="margin: 0;"> <span id="LC450" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">check</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">the</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residue</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">serial</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">numbers</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-------------></span></span>
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344
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451
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<pre style="margin: 0;"> <span id="LC451" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="635" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="742" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -635,82 +742,16 @@ c enddo</td>
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635
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742
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<pre style="margin: 0;"> <span id="LC742" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">d</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">d_output</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for output</span></span>
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636
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<td class="diff-line-num new_line" data-linenumber="743" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">
743
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<pre style="margin: 0;"> <span id="LC743" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">call</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">score_fun</span><span class="p">()</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!give i_ali(i), score_max=score now</span></span>
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637
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744
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<pre style="margin: 0;"> <span id="LC744" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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638
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<pre style="margin: 0;">-<span id="LC638" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">rotated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">+</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="o" style="font-weight: 600;">-----></span></span>
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639
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<pre style="margin: 0;">-<span id="LC639" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_out</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">999</span></span>
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640
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<pre style="margin: 0;">-<span id="LC640" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">CA</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">trace</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">superposition</span><span class="o" style="font-weight: 600;">------></span></span>
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<td class="diff-line-num old old_line" data-linenumber="641" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
641
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<pre style="margin: 0;">-<span id="LC641" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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642
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<pre style="margin: 0;">-<span id="LC642" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">900</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A</span><span class="p">)</span></span>
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643
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC643" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">901</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'select atomno= '</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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644
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC644" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">902</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'select atomno= '</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="645" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
645
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<pre style="margin: 0;">-<span id="LC645" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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646
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<pre style="margin: 0;">-<span id="LC646" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno<50001'</span></span>
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647
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<pre style="margin: 0;">-<span id="LC647" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .45'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="648" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
648
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC648" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select none'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="649" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
649
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC649" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno>50000'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="650" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
650
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC650" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .15'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="651" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
651
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC651" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color white'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!all above atoms are white</span></span>
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<td class="diff-line-num old old_line" data-linenumber="652" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
652
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC652" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n_cut</span></span>
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<td class="diff-line-num old old_line" data-linenumber="653" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
653
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC653" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">901</span><span class="p">)</span><span class="n" style="color: #333;">iA</span><span class="p">(</span><span class="n" style="color: #333;">i_ali</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="654" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
654
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC654" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="655" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
655
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC655" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">902</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">iB</span><span class="p">(</span><span class="n" style="color: #333;">i_ali</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span></span>
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<td class="diff-line-num old old_line" data-linenumber="656" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
656
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC656" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="657" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
657
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC657" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="658" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
658
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC658" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="659" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
659
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC659" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="660" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
660
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC660" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">514</span><span class="p">)</span><span class="n" style="color: #333;">rmsd_ali</span></span>
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<td class="diff-line-num old old_line" data-linenumber="661" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
661
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC661" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">514</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK RMSD of the common residues='</span><span class="p">,</span><span class="l">F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="662" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
662
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC662" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">515</span><span class="p">)</span><span class="n" style="color: #333;">score_max</span><span class="p">,</span><span class="n" style="color: #333;">d0</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="663" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
663
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC663" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">515</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK TM-score='</span><span class="p">,</span><span class="l">f6.4</span><span class="p">,</span><span class="s1" style="color: #d14;">' (d0='</span><span class="p">,</span><span class="l">f5.2</span><span class="p">,</span><span class="s1" style="color: #d14;">')'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="664" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
664
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC664" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="665" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
665
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC665" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">chA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">nresA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
</pre>
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<td class="diff-line-num old old_line" data-linenumber="666" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
666
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC666" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xt</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">yt</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">zt</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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667
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<pre style="margin: 0;">-<span id="LC667" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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668
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<pre style="margin: 0;">-<span id="LC668" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span></span>
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669
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC669" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
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670
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<pre style="margin: 0;">-<span id="LC670" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="n" style="color: #333;">i</span></span>
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671
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<pre style="margin: 0;">-<span id="LC671" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="672" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
672
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC672" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
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<td class="diff-line-num old old_line" data-linenumber="673" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
673
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC673" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">chB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">nresB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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674
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<pre style="margin: 0;">-<span id="LC674" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">yb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">zb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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675
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<pre style="margin: 0;">-<span id="LC675" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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676
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<pre style="margin: 0;">-<span id="LC676" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span></span>
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677
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<pre style="margin: 0;">-<span id="LC677" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
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678
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<pre style="margin: 0;">-<span id="LC678" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span></span>
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679
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<pre style="margin: 0;">-<span id="LC679" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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680
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<pre style="margin: 0;">-<span id="LC680" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="681" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
681
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC681" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1236</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">i5</span><span class="p">,</span><span class="s1" style="color: #d14;">' CA '</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' '</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3X</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="682" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
682
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC682" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1238</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="683" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
683
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC683" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1239</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'CONECT'</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="684" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
684
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<pre style="margin: 0;">-<span id="LC684" class="line" lang="fortran"><span class="n" style="color: #333;">ccc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">all</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atom</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">superposition</span><span class="o" style="font-weight: 600;">------></span></span>
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685
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<pre style="margin: 0;">-<span id="LC685" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outname</span><span class="o" style="font-weight: 600;">=</span><span class="nb" style="color: #0086b3;">trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">)//</span><span class="s1" style="color: #d14;">'_atm'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="686" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
686
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC686" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num old old_line" data-linenumber="687" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
687
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC687" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="688" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
688
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC688" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno<50001'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="689" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
689
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC689" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="690" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
690
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC690" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno>50000'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="691" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
691
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC691" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="692" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
692
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC692" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="693" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
693
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC693" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="694" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
694
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC694" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
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<td class="diff-line-num old old_line" data-linenumber="695" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
695
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC695" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">514</span><span class="p">)</span><span class="n" style="color: #333;">rmsd_ali</span></span>
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<td class="diff-line-num old old_line" data-linenumber="696" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
696
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC696" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">515</span><span class="p">)</span><span class="n" style="color: #333;">score_max</span><span class="p">,</span><span class="n" style="color: #333;">d0</span></span>
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<td class="diff-line-num old old_line" data-linenumber="697" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
697
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC697" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="698" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
698
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC698" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">na1</span></span>
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<td class="diff-line-num old old_line" data-linenumber="699" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
699
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC699" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="700" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
700
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC700" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num old old_line" data-linenumber="701" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
701
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC701" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">ya1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">za1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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702
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<pre style="margin: 0;">-<span id="LC702" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">8888</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">aa1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ra1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">chain1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ir1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ains1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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703
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<pre style="margin: 0;">-<span id="LC703" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num old old_line" data-linenumber="704" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
704
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC704" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="705" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
705
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC705" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num old old_line" data-linenumber="706" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
706
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC706" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">na2</span></span>
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<td class="diff-line-num old old_line" data-linenumber="707" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
707
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<pre style="margin: 0;">-<span id="LC707" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">8888</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">aa2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ra2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">chain2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ir2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ains2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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708
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<pre style="margin: 0;">-<span id="LC708" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xa2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ya2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">za2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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709
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<pre style="margin: 0;">-<span id="LC709" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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710
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<pre style="margin: 0;">-<span id="LC710" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num old old_line" data-linenumber="711" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
711
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<pre style="margin: 0;">-<span id="LC711" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">)</span></span>
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712
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC712" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8888</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' '</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3x</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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713
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<td class="diff-line-num new_line old" data-linenumber="745" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC713" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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745
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<pre style="margin: 0;">+<span id="LC745" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="746" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
746
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<pre style="margin: 0;">+<span id="LC746" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_out</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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747
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<pre style="margin: 0;">+<span id="LC747" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span></span>
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748
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<pre style="margin: 0;">+<span id="LC748" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">t2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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749
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<pre style="margin: 0;">+<span id="LC749" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span></span>
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750
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<pre style="margin: 0;">+<span id="LC750" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">u</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">j</span><span class="p">)</span></span>
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751
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<pre style="margin: 0;">+<span id="LC751" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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752
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<pre style="margin: 0;">+<span id="LC752" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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753
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<pre style="margin: 0;">+<span id="LC753" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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754
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<pre style="margin: 0;">+<span id="LC754" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******************************</span></span>
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714
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755
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<pre style="margin: 0;"> <span id="LC755" class="line" lang="fortran"></span>
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756
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<pre style="margin: 0;"> <span id="LC756" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">record</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">aligned</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">residues</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">by</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="p">[</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span><span class="p">],</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">sequenceM</span><span class="p">()</span><span class="o" style="font-weight: 600;">------------></span></span>
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716
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757
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<pre style="margin: 0;"> <span id="LC757" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="894" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="935" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -894,7 +935,274 @@ ccc RMSD (d<5.0)--------></td>
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894
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935
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<pre style="margin: 0;"> <span id="LC935" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">602</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">2000I1</span><span class="p">)</span></span>
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895
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936
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<pre style="margin: 0;"> <span id="LC936" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="o" style="font-weight: 600;">*</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span></span>
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896
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937
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<pre style="margin: 0;"> <span id="LC937" class="line" lang="fortran"></span>
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897
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<td class="diff-line-num new_line old" data-linenumber="938" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #fac5cd; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#f9d7dc">
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<pre style="margin: 0;">-<span id="LC897" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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938
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<pre style="margin: 0;">+<span id="LC938" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^</span><span class="n" style="color: #333;">screen</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">is</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">done</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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939
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<pre style="margin: 0;">+<span id="LC939" class="line" lang="fortran"></span>
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940
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<pre style="margin: 0;">+<span id="LC940" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_out</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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941
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<pre style="margin: 0;">+<span id="LC941" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">stop</span></span>
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942
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<pre style="margin: 0;">+<span id="LC942" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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943
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<pre style="margin: 0;">+<span id="LC943" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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944
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<pre style="margin: 0;">+<span id="LC944" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******************************************************</span></span>
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<pre style="margin: 0;">+<span id="LC945" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">alignment</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structure</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Rasmal</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">review</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">*</span></span>
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<td class="diff-line-num new new_line" data-linenumber="946" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
946
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<pre style="margin: 0;">+<span id="LC946" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******************************************************</span></span>
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947
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<pre style="margin: 0;">+<span id="LC947" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="948" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
948
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<pre style="margin: 0;">+<span id="LC948" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*****************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="949" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
949
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<pre style="margin: 0;">+<span id="LC949" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*************</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Step</span><span class="mi" style="color: #099;">-1</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="w" style="color: #bbb;"> </span><span class="nb" style="color: #0086b3;">all</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atom</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">structures</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">******************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="950" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
950
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<pre style="margin: 0;">+<span id="LC950" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*****************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="951" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
951
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<pre style="margin: 0;">+<span id="LC951" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1002</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ic</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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<td class="diff-line-num new new_line" data-linenumber="952" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
952
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<pre style="margin: 0;">+<span id="LC952" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of lines in PDB file</span></span>
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<td class="diff-line-num new new_line" data-linenumber="953" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
953
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<pre style="margin: 0;">+<span id="LC953" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">open</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">pdb</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">),</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'old'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="954" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
954
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<pre style="margin: 0;">+<span id="LC954" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">iform</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!file in PDB format %%%%%%%%%%-------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="955" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
955
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<pre style="margin: 0;">+<span id="LC955" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="956" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
956
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<pre style="margin: 0;">+<span id="LC956" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="957" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
957
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<pre style="margin: 0;">+<span id="LC957" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!decide n_cut</span></span>
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<td class="diff-line-num new new_line" data-linenumber="958" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
958
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<pre style="margin: 0;">+<span id="LC958" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="959" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
959
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<pre style="margin: 0;">+<span id="LC959" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'TER'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MOD'</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span></span>
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<td class="diff-line-num new new_line" data-linenumber="960" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
960
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<pre style="margin: 0;">+<span id="LC960" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">or</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'END'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="961" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
961
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<pre style="margin: 0;">+<span id="LC961" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!no ligand allowed</span></span>
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<td class="diff-line-num new new_line" data-linenumber="962" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
962
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<pre style="margin: 0;">+<span id="LC962" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="963" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
963
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<pre style="margin: 0;">+<span id="LC963" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="964" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
964
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<pre style="margin: 0;">+<span id="LC964" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skip</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">model_number</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">>=</span><span class="mi" style="color: #099;">2</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">-----------></span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="965" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
965
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<pre style="margin: 0;">+<span id="LC965" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'MODEL'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="966" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
966
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<pre style="margin: 0;">+<span id="LC966" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">model_num</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="967" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
967
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<pre style="margin: 0;">+<span id="LC967" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">model_num</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="968" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
968
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<pre style="margin: 0;">+<span id="LC968" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="969" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
969
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<pre style="margin: 0;">+<span id="LC969" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="970" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
970
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC970" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ENDMDL'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1017</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="971" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
971
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<pre style="margin: 0;">+<span id="LC971" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="972" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
972
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC972" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="973" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
973
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC973" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="974" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
974
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<pre style="margin: 0;">+<span id="LC974" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="975" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
975
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<pre style="margin: 0;">+<span id="LC975" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="976" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
976
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC976" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="977" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
977
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC977" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">6</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read ATOM ====></span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="978" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
978
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<pre style="margin: 0;">+<span id="LC978" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="979" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
979
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<pre style="margin: 0;">+<span id="LC979" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="980" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
980
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<pre style="margin: 0;">+<span id="LC980" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">27</span><span class="p">:</span><span class="mi" style="color: #099;">27</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="981" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
981
</td>
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<pre style="margin: 0;">+<span id="LC981" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du3</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">22</span><span class="p">:</span><span class="mi" style="color: #099;">22</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!chain ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="982" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
982
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<pre style="margin: 0;">+<span id="LC982" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">17</span><span class="p">:</span><span class="mi" style="color: #099;">17</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="983" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
983
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<pre style="margin: 0;">+<span id="LC983" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">13</span><span class="p">:</span><span class="mi" style="color: #099;">16</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="984" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
984
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<pre style="margin: 0;">+<span id="LC984" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">23</span><span class="p">:</span><span class="mi" style="color: #099;">26</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="985" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
985
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<pre style="margin: 0;">+<span id="LC985" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_insert</span></span>
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<td class="diff-line-num new new_line" data-linenumber="986" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
986
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<pre style="margin: 0;">+<span id="LC986" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du2</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!such atom was already read </span></span>
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<td class="diff-line-num new new_line" data-linenumber="987" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
987
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<pre style="margin: 0;">+<span id="LC987" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="988" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
988
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<pre style="margin: 0;">+<span id="LC988" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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989
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<pre style="margin: 0;">+<span id="LC989" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="990" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
990
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<pre style="margin: 0;">+<span id="LC990" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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991
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<pre style="margin: 0;">+<span id="LC991" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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992
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<pre style="margin: 0;">+<span id="LC992" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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993
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<pre style="margin: 0;">+<span id="LC993" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1---------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="994" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
994
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<pre style="margin: 0;">+<span id="LC994" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="995" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
995
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<pre style="margin: 0;">+<span id="LC995" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="mi" style="color: #099;">8999</span><span class="p">)</span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="996" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
996
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<pre style="margin: 0;">+<span id="LC996" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="997" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
997
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<pre style="margin: 0;">+<span id="LC997" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">du</span><span class="p">,</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span></span>
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998
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<pre style="margin: 0;">+<span id="LC998" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">du</span><span class="p">,</span></span>
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999
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<pre style="margin: 0;">+<span id="LC999" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)),</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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1000
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<pre style="margin: 0;">+<span id="LC1000" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="1001" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1001
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<pre style="margin: 0;">+<span id="LC1001" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1002" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1002
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<pre style="margin: 0;">+<span id="LC1002" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">50</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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1003
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<pre style="margin: 0;">+<span id="LC1003" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1004" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1004
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<pre style="margin: 0;">+<span id="LC1004" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_ins</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1005" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1005
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<pre style="margin: 0;">+<span id="LC1005" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1006" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1006
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<pre style="margin: 0;">+<span id="LC1006" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1007" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1007
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<pre style="margin: 0;">+<span id="LC1007" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1008" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1008
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<pre style="margin: 0;">+<span id="LC1008" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="1009" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1009
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<pre style="margin: 0;">+<span id="LC1009" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">namax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1010" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1010
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<pre style="margin: 0;">+<span id="LC1010" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<------mk=1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1011" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1011
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<pre style="margin: 0;">+<span id="LC1011" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<======read ATOM</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1012" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1012
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<pre style="margin: 0;">+<span id="LC1012" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1017</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1013" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1013
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<pre style="margin: 0;">+<span id="LC1013" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<--- do while</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1014" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1014
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<pre style="margin: 0;">+<span id="LC1014" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mmCIF format,if(iform(1).eq.2) %%%%%%%%%%%%%%%%</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1015" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1015
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<pre style="margin: 0;">+<span id="LC1015" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">0</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!number of entries</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1016" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1016
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<pre style="margin: 0;">+<span id="LC1016" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">while</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="kc" style="font-weight: 600;">.true.</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!start do-while ----------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1017" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1017
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<pre style="margin: 0;">+<span id="LC1017" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">,</span><span class="s1" style="color: #d14;">'(A500)'</span><span class="p">,</span><span class="k" style="font-weight: 600;">end</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1015</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">s</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1018" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1018
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<pre style="margin: 0;">+<span id="LC1018" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!skip unuseful read to save time</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1019" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1019
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<pre style="margin: 0;">+<span id="LC1019" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'#'</span><span class="ow" style="font-weight: 600;">.or.</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">5</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'loop_'</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1020" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1020
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<pre style="margin: 0;">+<span id="LC1020" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1021" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1021
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<pre style="margin: 0;">+<span id="LC1021" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">11</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1022" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1022
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<pre style="margin: 0;">+<span id="LC1022" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">in</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1023" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1023
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<pre style="margin: 0;">+<span id="LC1023" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">du</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1024" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1024
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<pre style="margin: 0;">+<span id="LC1024" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.group_PDB'</span><span class="p">)</span><span class="n" style="color: #333;">i_group</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'ATOM','HETATM'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1025" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1025
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<pre style="margin: 0;">+<span id="LC1025" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.id'</span><span class="p">)</span><span class="n" style="color: #333;">i_atomi</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,3,4</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1026" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1026
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<pre style="margin: 0;">+<span id="LC1026" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.type_symbol'</span><span class="p">)</span><span class="n" style="color: #333;">i_type</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!N,C,O</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1027" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1027
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<pre style="margin: 0;">+<span id="LC1027" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_atom_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_atom</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!CA,O</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1028" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1028
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<pre style="margin: 0;">+<span id="LC1028" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_alt_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_alt</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!'.',A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1029" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1029
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<pre style="margin: 0;">+<span id="LC1029" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1030" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1030
</td>
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<pre style="margin: 0;">+<span id="LC1030" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_comp_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_res</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!GLY,LEU</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1031" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1031
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<pre style="margin: 0;">+<span id="LC1031" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_asym_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ch</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,B</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1032" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1032
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<pre style="margin: 0;">+<span id="LC1032" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_entity_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_ent</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,a,b</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1033" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1033
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<pre style="margin: 0;">+<span id="LC1033" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.label_seq_id'</span><span class="p">)</span><span class="n" style="color: #333;">i_resi</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1034" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1034
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<pre style="margin: 0;">+<span id="LC1034" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_ins_code'</span><span class="p">)</span><span class="n" style="color: #333;">i_ins</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!A,?</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1035" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1035
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<pre style="margin: 0;">+<span id="LC1035" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1036" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1036
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<pre style="margin: 0;">+<span id="LC1036" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_x'</span><span class="p">)</span><span class="n" style="color: #333;">i_x</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!x, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1037" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1037
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<pre style="margin: 0;">+<span id="LC1037" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_y'</span><span class="p">)</span><span class="n" style="color: #333;">i_y</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!y, 1.234</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1038" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1038
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<pre style="margin: 0;">+<span id="LC1038" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.Cartn_z'</span><span class="p">)</span><span class="n" style="color: #333;">i_z</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!z, 1.234</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1039" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1039
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<pre style="margin: 0;">+<span id="LC1039" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'_atom_site.pdbx_PDB_model_num'</span><span class="p">)</span><span class="n" style="color: #333;">i_mn</span><span class="o" style="font-weight: 600;">=</span><span class="k" style="font-weight: 600;">in</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!model number, 1,2,3</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1040" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1040
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<pre style="margin: 0;">+<span id="LC1040" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1041" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1041
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<pre style="margin: 0;">+<span id="LC1041" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'ATOM'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read 'ATOM' =======></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1042" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1042
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<pre style="margin: 0;">+<span id="LC1042" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">s</span><span class="p">,</span><span class="o" style="font-weight: 600;">*</span><span class="p">)(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">j</span><span class="p">),</span><span class="n" style="color: #333;">j</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="k" style="font-weight: 600;">in</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1043" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1043
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<pre style="margin: 0;">+<span id="LC1043" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1044" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1044
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<pre style="margin: 0;">+<span id="LC1044" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">m_complex</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">0</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!monomer</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1045" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1045
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<pre style="margin: 0;">+<span id="LC1045" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!sometimes it may have no i_mn</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1046" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1046
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<pre style="margin: 0;">+<span id="LC1046" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1047" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1047
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<pre style="margin: 0;">+<span id="LC1047" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mn_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first model</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1048" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1048
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<pre style="margin: 0;">+<span id="LC1048" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1049" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1049
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<pre style="margin: 0;">+<span id="LC1049" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ch_t</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1050" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1050
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<pre style="margin: 0;">+<span id="LC1050" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ch_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1051" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1051
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<pre style="margin: 0;">+<span id="LC1051" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">ent_t</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1052" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1052
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<pre style="margin: 0;">+<span id="LC1052" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ent_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">Aent</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1053" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1053
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<pre style="margin: 0;">+<span id="LC1053" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">else</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1054" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1054
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<pre style="margin: 0;">+<span id="LC1054" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="ow" style="font-weight: 600;">.gt.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!sometimes it may have no i_mn</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1055" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1055
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<pre style="margin: 0;">+<span id="LC1055" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn_t</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1056" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1056
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<pre style="margin: 0;">+<span id="LC1056" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mn_t</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1018</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!only read first model</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1057" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1057
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<pre style="margin: 0;">+<span id="LC1057" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1058" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1058
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<pre style="margin: 0;">+<span id="LC1058" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1059" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1059
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<pre style="margin: 0;">+<span id="LC1059" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1060" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1060
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<pre style="margin: 0;">+<span id="LC1060" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="1061" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1061
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<pre style="margin: 0;">+<span id="LC1061" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*******</span><span class="n" style="color: #333;">remove</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">repeated</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atoms</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">--------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1062" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1062
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<pre style="margin: 0;">+<span id="LC1062" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1063" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1063
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<pre style="margin: 0;">+<span id="LC1063" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du1</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!read insertion tag</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1064" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1064
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<pre style="margin: 0;">+<span id="LC1064" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du3</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!chain ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1065" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1065
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<pre style="margin: 0;">+<span id="LC1065" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_alt</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!with Alternate atom</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1066" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1066
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<pre style="margin: 0;">+<span id="LC1066" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">du2</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atom</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1067" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1067
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<pre style="margin: 0;">+<span id="LC1067" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">i8</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!res ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1068" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1068
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<pre style="margin: 0;">+<span id="LC1068" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i1</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_insert</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1069" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1069
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<pre style="margin: 0;">+<span id="LC1069" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">du2</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">i1</span><span class="p">))</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!such atom was already read </span></span>
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<td class="diff-line-num new new_line" data-linenumber="1070" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1070
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<pre style="margin: 0;">+<span id="LC1070" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">mk</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">-1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1071" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1071
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<pre style="margin: 0;">+<span id="LC1071" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1072" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1072
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<pre style="margin: 0;">+<span id="LC1072" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1073" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1073
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<pre style="margin: 0;">+<span id="LC1073" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1074" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1074
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<pre style="margin: 0;">+<span id="LC1074" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span><span class="n" style="color: #333;">altLoc</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">checked</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.ne.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">will</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">be</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">skipped</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1075" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1075
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<pre style="margin: 0;">+<span id="LC1075" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1076" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1076
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<pre style="margin: 0;">+<span id="LC1076" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">mk</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!mk=1 --------------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1077" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1077
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<pre style="margin: 0;">+<span id="LC1077" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="mi" style="color: #099;">+1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1078" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1078
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<pre style="margin: 0;">+<span id="LC1078" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_group</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Agroup</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1079" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1079
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<pre style="margin: 0;">+<span id="LC1079" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atomi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aatomi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1080" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1080
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<pre style="margin: 0;">+<span id="LC1080" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_atom</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1081" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1081
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<pre style="margin: 0;">+<span id="LC1081" class="line" lang="fortran"><span class="o" style="font-weight: 600;">********</span><span class="n" style="color: #333;">add</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">space</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">before</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">for</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">------></span></span>
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<td class="diff-line-num new new_line" data-linenumber="1082" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1082
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<pre style="margin: 0;">+<span id="LC1082" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))(</span><span class="mi" style="color: #099;">4</span><span class="p">:</span><span class="mi" style="color: #099;">4</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">' '</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1083" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1083
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<pre style="margin: 0;">+<span id="LC1083" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span><span class="p">//</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1084" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1084
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<pre style="margin: 0;">+<span id="LC1084" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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1085
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<pre style="margin: 0;">+<span id="LC1085" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_alt</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">! not used, because we alway use 1 atom for altLoc</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1086" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1086
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<pre style="margin: 0;">+<span id="LC1086" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'.'</span><span class="p">)</span><span class="n" style="color: #333;">Aalt</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1087" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1087
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<pre style="margin: 0;">+<span id="LC1087" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1088" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1088
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<pre style="margin: 0;">+<span id="LC1088" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_res</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1089" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1089
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<pre style="margin: 0;">+<span id="LC1089" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ch</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other chain</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1090" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1090
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<pre style="margin: 0;">+<span id="LC1090" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ent</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aent</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check other entity</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1091" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1091
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<pre style="margin: 0;">+<span id="LC1091" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_mn</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">mn</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!for check model number</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1092" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1092
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<pre style="margin: 0;">+<span id="LC1092" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_resi</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1093" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1093
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<pre style="margin: 0;">+<span id="LC1093" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_ins</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1094" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1094
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<pre style="margin: 0;">+<span id="LC1094" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.eq.</span><span class="s1" style="color: #d14;">'?'</span><span class="p">)</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">' '</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1095" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1095
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<pre style="margin: 0;">+<span id="LC1095" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1096" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1096
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<pre style="margin: 0;">+<span id="LC1096" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_x</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1097" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1097
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<pre style="margin: 0;">+<span id="LC1097" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_y</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1098" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1098
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<pre style="margin: 0;">+<span id="LC1098" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">read</span><span class="p">(</span><span class="n" style="color: #333;">ctmp</span><span class="p">(</span><span class="n" style="color: #333;">i_z</span><span class="p">),</span><span class="o" style="font-weight: 600;">*</span><span class="p">)</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1099" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1099
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<pre style="margin: 0;">+<span id="LC1099" class="line" lang="fortran"></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1100" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1100
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<pre style="margin: 0;">+<span id="LC1100" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1101" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1101
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<pre style="margin: 0;">+<span id="LC1101" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i8</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1102" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1102
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<pre style="margin: 0;">+<span id="LC1102" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="ow" style="font-weight: 600;">.lt.</span><span class="mi" style="color: #099;">50</span><span class="p">)</span><span class="k" style="font-weight: 600;">then</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1103" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1103
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<pre style="margin: 0;">+<span id="LC1103" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1104" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1104
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<pre style="margin: 0;">+<span id="LC1104" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">))</span><span class="mi" style="color: #099;">+1</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!#of atoms for res_ins</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1105" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1105
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<pre style="margin: 0;">+<span id="LC1105" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">atom1</span><span class="p">(</span><span class="n" style="color: #333;">nres2</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">i8</span><span class="p">,</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du1</span><span class="p">),</span><span class="nb" style="color: #0086b3;">ichar</span><span class="p">(</span><span class="n" style="color: #333;">du3</span><span class="p">)))</span><span class="o" style="font-weight: 600;">=</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1106" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1106
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<pre style="margin: 0;">+<span id="LC1106" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">))</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!atom ID</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1107" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1107
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<pre style="margin: 0;">+<span id="LC1107" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1108" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1108
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<pre style="margin: 0;">+<span id="LC1108" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span></span>
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<td class="diff-line-num new new_line" data-linenumber="1109" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1109
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<pre style="margin: 0;">+<span id="LC1109" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">if</span><span class="p">(</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="n" style="color: #333;">ic</span><span class="p">)</span><span class="ow" style="font-weight: 600;">.ge.</span><span class="n" style="color: #333;">namax</span><span class="p">)</span><span class="k" style="font-weight: 600;">goto</span><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1110" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1110
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<pre style="margin: 0;">+<span id="LC1110" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<---- mk=1</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1111" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1111
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<pre style="margin: 0;">+<span id="LC1111" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<==== read 'ATOM'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1112" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1112
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<pre style="margin: 0;">+<span id="LC1112" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1018</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1113" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1113
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<pre style="margin: 0;">+<span id="LC1113" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----end do-while</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1114" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1114
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<pre style="margin: 0;">+<span id="LC1114" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">endif</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!<----mmCIF format,if(iform(1).eq.2) %%%%%%%%%</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1115" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1115
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<pre style="margin: 0;">+<span id="LC1115" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1015</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1116" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1116
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<pre style="margin: 0;">+<span id="LC1116" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">10</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1117" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1117
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<pre style="margin: 0;">+<span id="LC1117" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1002</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">continue</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!ic=1,2 for file1 and file2</span></span>
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1118
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<pre style="margin: 0;">+<span id="LC1118" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span></span>
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1119
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<pre style="margin: 0;">+<span id="LC1119" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">a6</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="l">a1</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">a3</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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1120
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<pre style="margin: 0;">+<span id="LC1120" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1121" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1121
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<pre style="margin: 0;">+<span id="LC1121" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">**************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1122" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1122
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<pre style="margin: 0;">+<span id="LC1122" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*************</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Step</span><span class="mi" style="color: #099;">-2</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'aaa'</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="n" style="color: #333;">CA</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">only</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">***************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1123" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1123
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<pre style="margin: 0;">+<span id="LC1123" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">**************************************************************</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1124" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1124
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<pre style="margin: 0;">+<span id="LC1124" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1125" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1125
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<pre style="margin: 0;">+<span id="LC1125" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">900</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="l">A</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1126" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1126
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<pre style="margin: 0;">+<span id="LC1126" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">901</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'select atomno= '</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1127" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1127
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<pre style="margin: 0;">+<span id="LC1127" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">902</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'select atomno= '</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1128" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1128
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<pre style="margin: 0;">+<span id="LC1128" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1129" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1129
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<pre style="margin: 0;">+<span id="LC1129" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno<50001'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1130" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1130
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<pre style="margin: 0;">+<span id="LC1130" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .45'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1131" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1131
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<pre style="margin: 0;">+<span id="LC1131" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno>50000'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1132" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1132
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<pre style="margin: 0;">+<span id="LC1132" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'wireframe .15'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1133" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1133
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<pre style="margin: 0;">+<span id="LC1133" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1134" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1134
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<pre style="margin: 0;">+<span id="LC1134" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color white'</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!all above atoms are white</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1135" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1135
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<pre style="margin: 0;">+<span id="LC1135" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">n_cut</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1136" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1136
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<pre style="margin: 0;">+<span id="LC1136" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">901</span><span class="p">)</span><span class="n" style="color: #333;">iA</span><span class="p">(</span><span class="n" style="color: #333;">i_ali</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1137" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1137
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<pre style="margin: 0;">+<span id="LC1137" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1138" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1138
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<pre style="margin: 0;">+<span id="LC1138" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">902</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">iB</span><span class="p">(</span><span class="n" style="color: #333;">i_ali</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">))</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1139" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1139
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1139" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1140" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1140
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<pre style="margin: 0;">+<span id="LC1140" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1141" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1141
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1141" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1142" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1142
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1142" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1143" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1143
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<pre style="margin: 0;">+<span id="LC1143" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">514</span><span class="p">)</span><span class="n" style="color: #333;">rmsd_ali</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1144" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1144
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<pre style="margin: 0;">+<span id="LC1144" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">514</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK RMSD of the common residues='</span><span class="p">,</span><span class="l">F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1145" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1145
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1145" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">515</span><span class="p">)</span><span class="n" style="color: #333;">score_max</span><span class="p">,</span><span class="n" style="color: #333;">d0</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1146" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1146
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<pre style="margin: 0;">+<span id="LC1146" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">515</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'REMARK TM-score='</span><span class="p">,</span><span class="l">f6.4</span><span class="p">,</span><span class="s1" style="color: #d14;">' (d0='</span><span class="p">,</span><span class="l">f5.2</span><span class="p">,</span><span class="s1" style="color: #d14;">')'</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1147" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1147
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<pre style="margin: 0;">+<span id="LC1147" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1148" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1148
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<pre style="margin: 0;">+<span id="LC1148" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">seqA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">chA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">nresA</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ins1</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1149" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1149
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<pre style="margin: 0;">+<span id="LC1149" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xt</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">yt</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">zt</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1150" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1150
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<pre style="margin: 0;">+<span id="LC1150" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1151" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1151
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<pre style="margin: 0;">+<span id="LC1151" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1152" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1152
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<pre style="margin: 0;">+<span id="LC1152" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nseqA</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1153" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1153
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<pre style="margin: 0;">+<span id="LC1153" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="n" style="color: #333;">i</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1154" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1154
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<pre style="margin: 0;">+<span id="LC1154" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1155" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1155
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<pre style="margin: 0;">+<span id="LC1155" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
</pre>
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<td class="diff-line-num new new_line" data-linenumber="1156" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1156
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<pre style="margin: 0;">+<span id="LC1156" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1236</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">seqB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">chB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">nresB</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ins2</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1157" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1157
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<pre style="margin: 0;">+<span id="LC1157" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">xb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">yb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">zb</span><span class="p">(</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1158" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1158
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<pre style="margin: 0;">+<span id="LC1158" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1159" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1159
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<pre style="margin: 0;">+<span id="LC1159" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1160" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1160
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<pre style="margin: 0;">+<span id="LC1160" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">nseqB</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1161" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1161
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<pre style="margin: 0;">+<span id="LC1161" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1239</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="mi" style="color: #099;">-1</span><span class="p">,</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1162" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1162
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<pre style="margin: 0;">+<span id="LC1162" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1163" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1163
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<pre style="margin: 0;">+<span id="LC1163" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1164" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1164
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<pre style="margin: 0;">+<span id="LC1164" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1236</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">i5</span><span class="p">,</span><span class="s1" style="color: #d14;">' CA '</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' '</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3X</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1165" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1165
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<pre style="margin: 0;">+<span id="LC1165" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1238</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'TER'</span><span class="p">)</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1166" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1166
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<pre style="margin: 0;">+<span id="LC1166" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">1239</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'CONECT'</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">I5</span><span class="p">)</span></span>
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1167
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<pre style="margin: 0;">+<span id="LC1167" class="line" lang="fortran"></span>
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1168
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<pre style="margin: 0;">+<span id="LC1168" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1169" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1169
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<pre style="margin: 0;">+<span id="LC1169" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">**************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1170" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1170
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<pre style="margin: 0;">+<span id="LC1170" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">*************</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Step</span><span class="mi" style="color: #099;">-3</span><span class="p">:</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="s1" style="color: #d14;">'aaa_atm'</span><span class="w" style="color: #bbb;"> </span><span class="p">(</span><span class="nb" style="color: #0086b3;">all</span><span class="o" style="font-weight: 600;">-</span><span class="n" style="color: #333;">atom</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="o" style="font-weight: 600;">***********</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1171" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1171
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<pre style="margin: 0;">+<span id="LC1171" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="o" style="font-weight: 600;">**************************************************************</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1172" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1172
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<pre style="margin: 0;">+<span id="LC1172" class="line" lang="fortran"><span class="n" style="color: #333;">c</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outname</span><span class="o" style="font-weight: 600;">=</span><span class="nb" style="color: #0086b3;">trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">)//</span><span class="s1" style="color: #d14;">'_atm'</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1173" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1173
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<pre style="margin: 0;">+<span id="LC1173" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">outname</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">:</span><span class="nb" style="color: #0086b3;">len_trim</span><span class="p">(</span><span class="n" style="color: #333;">outname</span><span class="p">))//</span><span class="s1" style="color: #d14;">'_atm'</span></span>
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1174
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<pre style="margin: 0;">+<span id="LC1174" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">OPEN</span><span class="p">(</span><span class="n" style="color: #333;">unit</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="n" style="color: #333;">file</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">outname</span><span class="p">,</span><span class="n" style="color: #333;">status</span><span class="o" style="font-weight: 600;">=</span><span class="s1" style="color: #d14;">'unknown'</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!pdb1.aln + pdb2.aln</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1175" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1175
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<pre style="margin: 0;">+<span id="LC1175" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'load inline'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1176" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1176
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<pre style="margin: 0;">+<span id="LC1176" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno<50001'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1177" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1177
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1177" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color blue'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1178" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1178
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1178" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select atomno>50000'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1179" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1179
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1179" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'color red'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1180" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1180
</td>
<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1180" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'select all'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1181" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1181
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1181" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'cartoon'</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1182" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1182
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<td class="line_content new" style="padding-left: 0.5em; padding-right: 0.5em;" bgcolor="#ecfdf0">
<pre style="margin: 0;">+<span id="LC1182" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">900</span><span class="p">)</span><span class="s1" style="color: #d14;">'exit'</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
</td>
<td class="diff-line-num new new_line" data-linenumber="1183" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1183
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<pre style="margin: 0;">+<span id="LC1183" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">514</span><span class="p">)</span><span class="n" style="color: #333;">rmsd_ali</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1184" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1184
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<pre style="margin: 0;">+<span id="LC1184" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">515</span><span class="p">)</span><span class="n" style="color: #333;">score_max</span><span class="p">,</span><span class="n" style="color: #333;">d0</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1185" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1185
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<pre style="margin: 0;">+<span id="LC1185" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain1</span><span class="p">:</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1186" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1186
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<pre style="margin: 0;">+<span id="LC1186" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1187" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1187
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<pre style="margin: 0;">+<span id="LC1187" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ax</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1188" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1188
</td>
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<pre style="margin: 0;">+<span id="LC1188" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">ay</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
</pre>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1189" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1189
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<pre style="margin: 0;">+<span id="LC1189" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">az</span><span class="o" style="font-weight: 600;">=</span><span class="n" style="color: #333;">t2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">1</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">2</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">u2</span><span class="p">(</span><span class="mi" style="color: #099;">3</span><span class="p">,</span><span class="mi" style="color: #099;">3</span><span class="p">)</span><span class="o" style="font-weight: 600;">*</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1190" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1190
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<pre style="margin: 0;">+<span id="LC1190" class="line" lang="fortran"></span>
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<td class="diff-line-num new new_line" data-linenumber="1191" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1191
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<pre style="margin: 0;">+<span id="LC1191" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">8888</span><span class="p">)</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1192" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1192
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<pre style="margin: 0;">+<span id="LC1192" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">ax</span><span class="p">,</span><span class="n" style="color: #333;">ay</span><span class="p">,</span><span class="n" style="color: #333;">az</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1193" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1193
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<pre style="margin: 0;">+<span id="LC1193" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1194" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1194
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<pre style="margin: 0;">+<span id="LC1194" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1195" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1195
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<pre style="margin: 0;">+<span id="LC1195" class="line" lang="fortran"><span class="o" style="font-weight: 600;">***</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">chain2</span><span class="p">:</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1196" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1196
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<pre style="margin: 0;">+<span id="LC1196" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">do</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">i</span><span class="o" style="font-weight: 600;">=</span><span class="mi" style="color: #099;">1</span><span class="p">,</span><span class="n" style="color: #333;">nL</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1197" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1197
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<pre style="margin: 0;">+<span id="LC1197" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">8888</span><span class="p">)</span><span class="mi" style="color: #099;">50000</span><span class="o" style="font-weight: 600;">+</span><span class="n" style="color: #333;">i</span><span class="p">,</span><span class="n" style="color: #333;">Aatom</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ares</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ach</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1198" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1198
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<pre style="margin: 0;">+<span id="LC1198" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="p">&</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">Aresi</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">Ains</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">xx</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">yy</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">),</span><span class="n" style="color: #333;">zz</span><span class="p">(</span><span class="mi" style="color: #099;">2</span><span class="p">,</span><span class="n" style="color: #333;">i</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1199" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1199
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<pre style="margin: 0;">+<span id="LC1199" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">enddo</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1200" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1200
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<pre style="margin: 0;">+<span id="LC1200" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">write</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">,</span><span class="mi" style="color: #099;">1238</span><span class="p">)</span><span class="w" style="color: #bbb;"> </span><span class="c1" style="color: #998; font-style: italic;">!TER</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1201" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1201
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<pre style="margin: 0;">+<span id="LC1201" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">close</span><span class="p">(</span><span class="mi" style="color: #099;">7</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1202" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1202
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<pre style="margin: 0;">+<span id="LC1202" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">8888</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">format</span><span class="p">(</span><span class="s1" style="color: #d14;">'ATOM '</span><span class="p">,</span><span class="l">I5</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A4</span><span class="p">,</span><span class="l">1x</span><span class="p">,</span><span class="l">A3</span><span class="p">,</span><span class="s1" style="color: #d14;">' '</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">I4</span><span class="p">,</span><span class="l">A1</span><span class="p">,</span><span class="l">3x</span><span class="p">,</span><span class="l">3F8.3</span><span class="p">)</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1203" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1203
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<pre style="margin: 0;">+<span id="LC1203" class="line" lang="fortran"></span>
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<td class="diff-line-num new old_line" data-linenumber="898" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
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<td class="diff-line-num new new_line" data-linenumber="1204" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1204
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<pre style="margin: 0;">+<span id="LC1204" class="line" lang="fortran"><span class="o" style="font-weight: 600;">*</span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">output</span><span class="w" style="color: #bbb;"> </span><span class="n" style="color: #333;">finished</span><span class="w" style="color: #bbb;"> </span><span class="err" style="color: #a61717; background-color: #e3d2d2;">^^^^^^^^^^^^^^^^^^^^^^^^^^^^^</span></span>
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<td class="diff-line-num new new_line" data-linenumber="1205" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #c7f0d2; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#ddfbe6">
1205
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<pre style="margin: 0;">+<span id="LC1205" class="line" lang="fortran"></span>
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<pre style="margin: 0;"> <span id="LC1206" class="line" lang="fortran"><span class="w" style="color: #bbb;"> </span><span class="mi" style="color: #099;">9999</span><span class="w" style="color: #bbb;"> </span><span class="k" style="font-weight: 600;">END</span></span>
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<pre style="margin: 0;"> <span id="LC1207" class="line" lang="fortran"></span>
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1208
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<pre style="margin: 0;"> <span id="LC1208" class="line" lang="fortran"><span class="n" style="color: #333;">ccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc</span></span>
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<a href="https://salsa.debian.org/med-team/tm-align/compare/8e8034d1eabe3ad26b4b061880bae25b48e36d1e...ee122aa039791b74992629dbc3c56415bd766564#9c96da0e9f91d7d8937b69b524702c106258f0d1"><strong>debian/changelog</strong></a>
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<pre style="margin: 0;">+<span id="LC1" class="line" lang="plaintext">tm-align (20190708+dfsg-1) unstable; urgency=medium</span>
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2
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<pre style="margin: 0;">+<span id="LC2" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">+<span id="LC3" class="line" lang="plaintext"> * New upstream version</span>
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4
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<pre style="margin: 0;">+<span id="LC4" class="line" lang="plaintext"> * Packaged with routine-update script</span>
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5
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<pre style="margin: 0;">+<span id="LC5" class="line" lang="plaintext"> * debhelper-compat 12</span>
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<pre style="margin: 0;">+<span id="LC6" class="line" lang="plaintext"> * Standards-Version: 4.4.0</span>
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7
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<pre style="margin: 0;">+<span id="LC7" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">+<span id="LC8" class="line" lang="plaintext"> -- Steffen Moeller <moeller@debian.org> Mon, 29 Jul 2019 23:00:47 +0200</span>
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9
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<pre style="margin: 0;">+<span id="LC9" class="line" lang="plaintext"></span>
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<pre style="margin: 0;"> <span id="LC10" class="line" lang="plaintext">tm-align (20170708+dfsg-2) unstable; urgency=medium</span>
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2
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11
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<pre style="margin: 0;"> <span id="LC11" class="line" lang="plaintext"></span>
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3
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12
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<pre style="margin: 0;"> <span id="LC12" class="line" lang="plaintext"> * Point Vcs fields to salsa.debian.org</span>
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<a href="https://salsa.debian.org/med-team/tm-align/compare/8e8034d1eabe3ad26b4b061880bae25b48e36d1e...ee122aa039791b74992629dbc3c56415bd766564#78fd675df1cf8c2d4c62ae1a9a912d15c8c50ba4"><strong>debian/compat</strong>
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<pre style="margin: 0;">-<span id="LC1" class="line" lang="plaintext">11</span></pre>
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<a href="https://salsa.debian.org/med-team/tm-align/compare/8e8034d1eabe3ad26b4b061880bae25b48e36d1e...ee122aa039791b74992629dbc3c56415bd766564#58ef006ab62b83b4bec5d81fe5b32c3b4c2d1cc2"><strong>debian/control</strong></a>
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<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -5,9 +5,9 @@ Uploaders: Steffen Moeller <moeller@debian.org>,</td>
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<pre style="margin: 0;"> <span id="LC5" class="line" lang="plaintext"> Andreas Tille <tille@debian.org></span>
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<pre style="margin: 0;"> <span id="LC6" class="line" lang="plaintext">Section: science</span>
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<pre style="margin: 0;"> <span id="LC7" class="line" lang="plaintext">Priority: optional</span>
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<pre style="margin: 0;">-<span id="LC8" class="line" lang="plaintext">Build-Depends: debhelper<span class="idiff left right"> (>= 11~</span>),</span>
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<pre style="margin: 0;">+<span id="LC8" class="line" lang="plaintext">Build-Depends: debhelper<span class="idiff left right">-compat (= 12</span>),</span>
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<pre style="margin: 0;"> <span id="LC9" class="line" lang="plaintext"> gfortran</span>
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<pre style="margin: 0;">-<span id="LC10" class="line" lang="plaintext">Standards-Version: 4.<span class="idiff left right">2.1</span></span>
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<pre style="margin: 0;">+<span id="LC10" class="line" lang="plaintext">Standards-Version: 4.<span class="idiff left right">4.0</span></span>
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11
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<pre style="margin: 0;"> <span id="LC11" class="line" lang="plaintext">Vcs-Browser: https://salsa.debian.org/med-team/tm-align</span>
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12
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<pre style="margin: 0;"> <span id="LC12" class="line" lang="plaintext">Vcs-Git: https://salsa.debian.org/med-team/tm-align.git</span>
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13
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<pre style="margin: 0;"> <span id="LC13" class="line" lang="plaintext">Homepage: http://zhanglab.ccmb.med.umich.edu/TM-align/</span>
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<li id="8756c63497c8dc39f7773438edf53b220c773f67">
<a href="https://salsa.debian.org/med-team/tm-align/compare/8e8034d1eabe3ad26b4b061880bae25b48e36d1e...ee122aa039791b74992629dbc3c56415bd766564#8756c63497c8dc39f7773438edf53b220c773f67"><strong>debian/rules</strong></a>
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1
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<pre style="margin: 0;"> <span id="LC1" class="line" lang="plaintext">#!/usr/bin/make -f</span>
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<pre style="margin: 0;">-<span id="LC2" class="line" lang="plaintext"># debian/rules for tm-align</span>
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<pre style="margin: 0;">-<span id="LC3" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">-<span id="LC4" class="line" lang="plaintext"># Uncomment this to turn on verbose mode.</span>
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<pre style="margin: 0;">-<span id="LC5" class="line" lang="plaintext">#export DH_VERBOSE=1</span>
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<pre style="margin: 0;">-<span id="LC6" class="line" lang="plaintext"></span>
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<pre style="margin: 0;">+<span id="LC2" class="line" lang="plaintext">export DH_VERBOSE=1</span>
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<pre style="margin: 0;"> <span id="LC3" class="line" lang="plaintext">export DEB_BUILD_MAINT_OPTIONS = hardening=+all</span>
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<pre style="margin: 0;"> <span id="LC4" class="line" lang="plaintext"></span>
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<pre style="margin: 0;"> <span id="LC5" class="line" lang="plaintext">%:</span>
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<td class="diff-line-num unfold js-unfold old_line" data-linenumber="11" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="diff-line-num unfold js-unfold new_line" data-linenumber="7" style="width: 35px; color: rgba(0,0,0,0.3); border-right-width: 1px; border-right-color: #f0f0f0; border-right-style: solid; padding: 0 5px;" align="right" bgcolor="#fafafa">...</td>
<td class="line_content match " style="padding-left: 0.5em; padding-right: 0.5em; color: rgba(0,0,0,0.3);" bgcolor="#fafafa">@@ -11,7 +7,7 @@ export DEB_BUILD_MAINT_OPTIONS = hardening=+all</td>
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<pre style="margin: 0;"> <span id="LC7" class="line" lang="plaintext"></span>
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<pre style="margin: 0;"> <span id="LC8" class="line" lang="plaintext">override_dh_auto_build:</span>
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<pre style="margin: 0;"> <span id="LC9" class="line" lang="plaintext"> for src in `ls *.f` ; do \</span>
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14
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<pre style="margin: 0;">-<span id="LC14" class="line" lang="plaintext"> gfortran -O3 -ffast-math $(CPPFLAGS) $(LDFLAGS) -lm -o `basename $${src} .f` $${src} ; \</span>
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<pre style="margin: 0;">+<span id="LC10" class="line" lang="plaintext"> gfortran -O3 -<span class="idiff left right">g -</span>ffast-math $(CPPFLAGS) $(LDFLAGS) -lm -o `basename $${src} .f` $${src} ; \</span>
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<pre style="margin: 0;"> <span id="LC11" class="line" lang="plaintext"> done</span>
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<pre style="margin: 0;"> <span id="LC12" class="line" lang="plaintext"></span>
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<pre style="margin: 0;"> <span id="LC13" class="line" lang="plaintext">override_dh_auto_clean:</span>
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