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<module xmlns="http://www.xml-cml.org/schema"
        xmlns:am="http://www.iochem-bd.org/dictionary/amber/"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="amber.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Amber</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">18</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2021-01-23T05:03:44.000</scalar>
               </parameter>
               <parameter dictRef="am:hardware">
                  <list cmlx:templateRef="gpu">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Task ID</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA_VISIBLE_DEVICES</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0,1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Capable Devices Detected</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device ID in use</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Tesla V100-SXM2-16GB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Global Mem Size</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16128 MB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Num Multiprocessors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Core Freq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.53 GHz</scalar>
                     </list>
                  </list>
               </parameter>
               <parameter dictRef="am:hardware">
                  <list cmlx:templateRef="gpu">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Task ID</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA_VISIBLE_DEVICES</scalar>
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                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Capable Devices Detected</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device ID in use</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Tesla V100-SXM2-16GB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Global Mem Size</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16128 MB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Num Multiprocessors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Core Freq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.53 GHz</scalar>
                     </list>
                  </list>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
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                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:nmropt">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Nature and format of input</scalar>
               </parameter>
               <parameter dictRef="am:ntx">
                  <scalar dataType="xsd:string">5</scalar>
               </parameter>
               <parameter dictRef="am:irest">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:ntrx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Nature and format of output</scalar>
               </parameter>
               <parameter dictRef="am:ntxo">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:ntpr">
                  <scalar dataType="xsd:string">100000</scalar>
               </parameter>
               <parameter dictRef="am:ntrx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:ntwr">
                  <scalar dataType="xsd:string">50000000</scalar>
               </parameter>
               <parameter dictRef="am:iwrap">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:ntwx">
                  <scalar dataType="xsd:string">100000</scalar>
               </parameter>
               <parameter dictRef="am:ntwv">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:ntwe">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:ioutfm">
                  <scalar dataType="xsd:string">1</scalar>
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               <parameter dictRef="am:ntwprt">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="am:idecomp">
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               <parameter dictRef="am:rbornstat">
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                  <scalar dataType="xsd:string">Potential function</scalar>
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               <parameter dictRef="am:ntf">
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               <parameter dictRef="am:ntb">
                  <scalar dataType="xsd:string">2</scalar>
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               <parameter dictRef="am:igb">
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               </parameter>
               <parameter dictRef="am:nsnb">
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               </parameter>
               <parameter dictRef="am:ipol">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:gbsa">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:iesp">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:dielc">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:cut">
                  <scalar dataType="xsd:string">10.00000</scalar>
               </parameter>
               <parameter dictRef="am:intdiel">
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               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Frozen or restrained atoms</scalar>
               </parameter>
               <parameter dictRef="am:ibelly">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="am:ntr">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Molecular dynamics</scalar>
               </parameter>
               <parameter dictRef="am:nstlim">
                  <scalar dataType="xsd:string">50000000</scalar>
               </parameter>
               <parameter dictRef="am:nscm">
                  <scalar dataType="xsd:string">1000</scalar>
               </parameter>
               <parameter dictRef="am:nrespa">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="am:t">
                  <scalar dataType="xsd:string">0.00000</scalar>
               </parameter>
               <parameter dictRef="am:dt">
                  <scalar dataType="xsd:string">0.00200</scalar>
               </parameter>
               <parameter dictRef="am:vlimit">
                  <scalar dataType="xsd:string">-1.00000</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Langevin dynamics temperature regulation</scalar>
               </parameter>
               <parameter dictRef="am:temp0">
                  <scalar dataType="xsd:string">300.00000</scalar>
               </parameter>
               <parameter dictRef="am:tempi">
                  <scalar dataType="xsd:string">0.00000</scalar>
               </parameter>
               <parameter dictRef="am:gamma.ln">
                  <scalar dataType="xsd:string">2.00000</scalar>
               </parameter>
               <parameter dictRef="am:ig">
                  <scalar dataType="xsd:string">275128</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Pressure regulation</scalar>
               </parameter>
               <parameter dictRef="am:pres0">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:comp">
                  <scalar dataType="xsd:string">44.60000</scalar>
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               <parameter dictRef="am:taup">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:ntp">
                  <scalar dataType="xsd:string">1</scalar>
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               <parameter dictRef="am:mcbarint">
                  <scalar dataType="xsd:string">100</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">SHAKE</scalar>
               </parameter>
               <parameter dictRef="am:ntc">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:jfastw">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:tol">
                  <scalar dataType="xsd:string">0.00001</scalar>
               </parameter>
            </parameterList>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">81.91172930576444</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">109.47</scalar>
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                         dictRef="am:residue"
                         size="13451">GLY|GLU|ILE|TRP|LYS|GLN|HD3|GLU|ASP|ALA|LEU|GLN|LYS|PHE|GLU|GLU|ALA|LEU|ASN|GLN|PHE|GLU|ASP|LEU|LYS|GLN|LEU|GLY|GLY|SER|GLY|SER|GLY|SER|GLY|GLY|GLU|ILE|TRP|LYS|GLN|HD1|GLU|ASP|ALA|LEU|GLN|LYS|PHE|GLU|GLU|ALA|LEU|ASN|GLN|PHE|GLU|ASP|LEU|LYS|GLN|LEU|GLY|GLY|SER|GLY|SER|GLY|SER|GLY|GLY|GLU|ILE|TRP|LYS|GLN|HD4|GLU|ASP|ALA|LEU|GLN|LYS|PHE|GLU|GLU|ALA|LEU|ASN|GLN|PHE|GLU|ASP|LEU|LYS|GLN|LEU|GLY|GLY|SER|GLY|SER|GLY|SER|GLY|GLY|GLU|ILE|TRP|LYS|GLN|HD2|GLU|ASP|ALA|LEU|GLN|LYS|PHE|GLU|GLU|ALA|LEU|ASN|GLN|PHE|GLU|ASP|LEU|LYS|GLN|LEU|ZN1|MZ1|ZN2|MZ2|ZN3|MZ3|ZN4|MZ4|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|Cl-|Na+|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT|WAT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               </module>
               <module cmlx:templateRef="residue.pointer">
                  <array dataType="xsd:integer" dictRef="am:residue.pointer" size="13451">1 10 25 44 68 90 107 124 139 151 161 180 197 219 239 254 269 279 298 312 329 349 364 376 395 417 434 453 460 467 478 485 496 503 514 521 528 543 562 586 608 625 642 657 669 679 698 715 737 757 772 787 797 816 830 847 867 882 894 913 935 952 971 978 985 996 1003 1014 1021 1032 1039 1046 1061 1080 1104 1126 1143 1160 1175 1187 1197 1216 1233 1255 1275 1290 1305 1315 1334 1348 1365 1385 1400 1412 1431 1453 1470 1489 1496 1503 1514 1521 1532 1539 1550 1557 1564 1579 1598 1622 1644 1661 1678 1693 1705 1715 1734 1751 1773 1793 1808 1823 1833 1852 1866 1883 1903 1918 1930 1949 1971 1988 2008 2009 2091 2092 2174 2175 2257 2258 2340 2341 2342 2343 2344 2345 2346 2347 2348 2349 2350 2351 2352 2353 2354 2355 2356 2357 2358 2359 2360 2361 2362 2363 2364 2365 2366 2367 2368 2369 2370 2371 2372 2373 2374 2375 2376 2377 2378 2379 2380 2381 2382 2383 2384 2385 2386 2387 2388 2389 2390 2391 2392 2393 2394 2395 2396 2397 2398 2399 2400 2401 2402 2403 2404 2407 2410 2413 2416 2419 2422 2425 2428 2431 2434 2437 2440 2443 2446 2449 2452 2455 2458 2461 2464 2467 2470 2473 2476 2479 2482 2485 2488 2491 2494 2497 2500 2503 2506 2509 2512 2515 2518 2521 2524 2527 2530 2533 2536 2539 2542 2545 2548 2551 2554 2557 2560 2563 2566 2569 2572 2575 2578 2581 2584 2587 2590 2593 2596 2599 2602 2605 2608 2611 2614 2617 2620 2623 2626 2629 2632 2635 2638 2641 2644 2647 2650 2653 2656 2659 2662 2665 2668 2671 2674 2677 2680 2683 2686 2689 2692 2695 2698 2701 2704 2707 2710 2713 2716 2719 2722 2725 2728 2731 2734 2737 2740 2743 2746 2749 2752 2755 2758 2761 2764 2767 2770 2773 2776 2779 2782 2785 2788 2791 2794 2797 2800 2803 2806 2809 2812 2815 2818 2821 2824 2827 2830 2833 2836 2839 2842 2845 2848 2851 2854 2857 2860 2863 2866 2869 2872 2875 2878 2881 2884 2887 2890 2893 2896 2899 2902 2905 2908 2911 2914 2917 2920 2923 2926 2929 2932 2935 2938 2941 2944 2947 2950 2953 2956 2959 2962 2965 2968 2971 2974 2977 2980 2983 2986 2989 2992 2995 2998 3001 3004 3007 3010 3013 3016 3019 3022 3025 3028 3031 3034 3037 3040 3043 3046 3049 3052 3055 3058 3061 3064 3067 3070 3073 3076 3079 3082 3085 3088 3091 3094 3097 3100 3103 3106 3109 3112 3115 3118 3121 3124 3127 3130 3133 3136 3139 3142 3145 3148 3151 3154 3157 3160 3163 3166 3169 3172 3175 3178 3181 3184 3187 3190 3193 3196 3199 3202 3205 3208 3211 3214 3217 3220 3223 3226 3229 3232 3235 3238 3241 3244 3247 3250 3253 3256 3259 3262 3265 3268 3271 3274 3277 3280 3283 3286 3289 3292 3295 3298 3301 3304 3307 3310 3313 3316 3319 3322 3325 3328 3331 3334 3337 3340 3343 3346 3349 3352 3355 3358 3361 3364 3367 3370 3373 3376 3379 3382 3385 3388 3391 3394 3397 3400 3403 3406 3409 3412 3415 3418 3421 3424 3427 3430 3433 3436 3439 3442 3445 3448 3451 3454 3457 3460 3463 3466 3469 3472 3475 3478 3481 3484 3487 3490 3493 3496 3499 3502 3505 3508 3511 3514 3517 3520 3523 3526 3529 3532 3535 3538 3541 3544 3547 3550 3553 3556 3559 3562 3565 3568 3571 3574 3577 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40030 40033 40036 40039 40042 40045 40048 40051 40054 40057 40060 40063 40066 40069 40072 40075 40078 40081 40084 40087 40090 40093 40096 40099 40102 40105 40108 40111 40114 40117 40120 40123 40126 40129 40132 40135 40138 40141 40144 40147 40150 40153 40156 40159 40162 40165 40168 40171 40174 40177 40180 40183 40186 40189 40192 40195 40198 40201 40204 40207 40210 40213 40216 40219 40222 40225 40228 40231 40234 40237 40240 40243 40246 40249 40252 40255 40258 40261 40264 40267 40270 40273 40276 40279 40282 40285 40288 40291 40294 40297 40300 40303 40306 40309 40312 40315 40318 40321 40324 40327 40330 40333 40336 40339 40342 40345 40348 40351 40354 40357 40360 40363 40366 40369 40372 40375 40378 40381 40384 40387 40390 40393 40396 40399 40402 40405 40408 40411 40414 40417 40420 40423 40426 40429 40432 40435 40438 40441 40444 40447 40450 40453 40456 40459 40462 40465 40468 40471 40474 40477 40480 40483 40486 40489 40492 40495 40498 40501 40504 40507 40510 40513 40516 40519 40522 40525 40528 40531 40534 40537 40540 40543 40546 40549 40552 40555 40558 40561 40564 40567 40570 40573 40576 40579 40582 40585 40588 40591 40594 40597 40600 40603 40606 40609 40612 40615 40618 40621 40624 40627 40630 40633 40636 40639 40642 40645 40648 40651 40654 40657 40660 40663 40666 40669 40672 40675 40678 40681 40684 40687 40690 40693 40696 40699 40702 40705 40708 40711 40714 40717 40720 40723 40726 40729 40732 40735 40738 40741 40744 40747 40750 40753 40756 40759 40762 40765 40768 40771 40774 40777 40780 40783 40786 40789 40792 40795 40798 40801 40804 40807 40810 40813 40816 40819 40822 40825 40828 40831 40834 40837 40840 40843 40846 40849 40852 40855 40858 40861 40864 40867 40870 40873 40876 40879 40882 40885 40888 40891 40894 40897 40900 40903 40906 40909 40912 40915 40918 40921 40924 40927 40930 40933 40936 40939 40942 40945 40948 40951 40954 40957 40960 40963 40966 40969 40972 40975 40978 40981 40984 40987 40990 40993 40996 40999 41002 41005 41008 41011 41014 41017 41020 41023 41026 41029 41032 41035 41038 41041 41044 41047 41050 41053 41056 41059 41062 41065 41068 41071 41074 41077 41080 41083 41086 41089 41092 41095 41098 41101 41104 41107 41110 41113 41116 41119 41122 41125 41128 41131 41134 41137 41140 41143 41146 41149 41152 41155 41158 41161 41164 41167 41170 41173 41176 41179 41182 41185 41188 41191 41194 41197 41200 41203 41206 41209 41212 41215 41218 41221 41224 41227 41230 41233 41236 41239 41242 41245 41248 41251 41254 41257 41260 41263 41266 41269 41272 41275 41278 41281 41284 41287 41290 41293 41296 41299 41302 41305 41308 41311 41314 41317 41320 41323 41326 41329 41332 41335 41338 41341 41344 41347 41350 41353 41356 41359 41362 41365 41368 41371 41374 41377 41380 41383 41386 41389 41392 41395 41398 41401 41404 41407 41410 41413 41416 41419 41422 41425 41428 41431 41434 41437 41440 41443 41446 41449 41452 41455 41458 41461 41464 41467 41470 41473 41476 41479 41482 41485 41488 41491 41494 41497 41500 41503 41506 41509 41512 41515 41518 41521 41524 41527 41530 41533 41536 41539 41542 41545 41548 41551 41554 41557 41560 41563 41566 41569 41572 41575 41578 41581 41584 41587 41590 41593 41596 41599 41602 41605 41608 41611 41614 41617 41620 41623 41626 41629 41632 41635 41638 41641 41644 41647 41650 41653 41656 41659 41662 41665 41668 41671 41674 41677 41680 41683 41686 41689 41692 41695 41698 41701 41704 41707 41710 41713 41716 41719 41722 41725 41728 41731 41734 41737 41740 41743 41746 41749 41752 41755 41758 41761 41764 41767 41770 41773 41776 41779 41782 41785 41788 41791 41794 41797 41800 41803 41806 41809 41812 41815 41818 41821 41824 41827 41830 41833 41836 41839 41842 41845 41848 41851 41854 41857 41860 41863 41866 41869 41872 41875 41878 41881 41884 41887 41890 41893 41896 41899 41902 41905 41908 41911 41914 41917 41920 41923 41926 41929 41932 41935 41938 41941 41944 41947 41950 41953 41956 41959 41962 41965 41968 41971 41974 41977 41980 41983 41986 41989 41992 41995 41998 42001 42004 42007 42010 42013 42016 42019 42022 42025 42028 42031 42034 42037 42040 42043 42046 42049 42052 42055 42058 42061 42064 42067 42070 42073 42076 42079 42082 42085 42088 42091 42094 42097 42100 42103 42106 42109 42112 42115 42118 42121 42124 42127 42130 42133 42136 42139 42142</array>
                  <scalar dictRef="residue.count">141</scalar>
                  <scalar dictRef="residue.atom.index">2340</scalar>
               </module>
               <module cmlx:templateRef="input.file" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="lines">
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">Production</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">&amp;cntrl</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">imin=0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntx=5,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">irest=1,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">nstlim=50000000,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">dt=0.002,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntf=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntc=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">temp0=300.0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntpr=100000,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntwx=100000,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">cut=10.0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntb=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntp=1,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">barostat=2,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ntt=3,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">gamma_ln=2.0,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">ig=-1,</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:inputLine">/</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="lattice">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">81.91172930575226 0.0 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-27.30390756551007 77.22711977999913 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-27.303907565511246 -38.61355521656952 66.88065028879267</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="am:nstep">
                  <scalar dataType="xsd:integer">50000000</scalar>
               </property>
               <property dictRef="am:time">
                  <scalar dataType="xsd:double" units="nonsi:picoseconds">301030.000</scalar>
               </property>
               <property dictRef="am:temp">
                  <scalar dataType="xsd:double" units="nonsi:k">299.92</scalar>
               </property>
               <property dictRef="am:press">
                  <scalar dataType="xsd:double" units="nonsi2:bar">0.0</scalar>
               </property>
               <property dictRef="am:etot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-110789.8672</scalar>
               </property>
               <property dictRef="am:ektot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">25504.0172</scalar>
               </property>
               <property dictRef="am:eptot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-136293.8843</scalar>
               </property>
               <property dictRef="am:bond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">468.8086</scalar>
               </property>
               <property dictRef="am:angle">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1439.3270</scalar>
               </property>
               <property dictRef="am:dihed">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1767.8933</scalar>
               </property>
               <property dictRef="am:nb14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">508.8021</scalar>
               </property>
               <property dictRef="am:eel14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">7657.9249</scalar>
               </property>
               <property dictRef="am:vdwaals">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">17699.5198</scalar>
               </property>
               <property dictRef="am:eelec">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-165836.1600</scalar>
               </property>
               <property dictRef="am:ehbond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:restraint">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:ekcmt">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:virial">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">0.0000</scalar>
               </property>
               <property dictRef="am:volume">
                  <scalar dataType="xsd:double">423754.9748</scalar>
               </property>
               <property dictRef="am:density">
                  <scalar dataType="xsd:double">1.0106</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double" units="si:s">21658.43</scalar>
               </property>
               <property dictRef="am:elapsedstep">
                  <scalar dataType="xsd:double" units="nonsi:milliseconds">0.43</scalar>
               </property>
               <property dictRef="am:nsperday">
                  <scalar dataType="xsd:double">398.92</scalar>
               </property>
               <property dictRef="am:secondsperns">
                  <scalar dataType="xsd:double">216.58</scalar>
               </property>
               <property dictRef="cc:wallTime">
                  <scalar dataType="xsd:integer" units="si:s">21660</scalar>
               </property>
               <property dictRef="cc:cpuTime">
                  <scalar dataType="xsd:double" units="si:s">21671.90</scalar>
               </property>
            </propertyList>
            <molecule id="finalization">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">81.91172930575226</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">81.91172930576091</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">81.91172930576444</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">109.47</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="47.85200763"
                        xFract="0.93423497"
                        y3="-13.47129697"
                        yFract="0.23375344"
                        z3="54.60014269"
                        zFract="0.81638176"/>
                  <atom elementType="H"
                        id="a2"
                        x3="47.07136619"
                        xFract="0.92992579"
                        y3="-12.98538096"
                        yFract="0.24316923"
                        z3="55.01798006"
                        zFract="0.82262926"/>
                  <atom elementType="H"
                        id="a3"
                        x3="47.39314815"
                        xFract="0.92241292"
                        y3="-14.2982281"
                        yFract="0.22039475"
                        z3="54.24555359"
                        zFract="0.81107994"/>
                  <atom elementType="H"
                        id="a4"
                        x3="48.43735071"
                        xFract="0.94575564"
                        y3="-13.77960884"
                        yFract="0.23546657"
                        z3="55.36330537"
                        zFract="0.82779257"/>
                  <atom elementType="C"
                        id="a5"
                        x3="48.44443574"
                        xFract="0.93605645"
                        y3="-12.81746245"
                        yFract="0.23398666"
                        z3="53.49886343"
                        zFract="0.79991542"/>
                  <atom elementType="H"
                        id="a6"
                        x3="47.76593532"
                        xFract="0.92302602"
                        y3="-12.52761359"
                        yFract="0.23174168"
                        z3="52.6965388"
                        zFract="0.78791906"/>
                  <atom elementType="H"
                        id="a7"
                        x3="48.79541757"
                        xFract="0.94787183"
                        y3="-11.90384852"
                        yFract="0.24940398"
                        z3="53.97867828"
                        zFract="0.80708961"/>
                  <atom elementType="C"
                        id="a8"
                        x3="49.66832902"
                        xFract="0.94333269"
                        y3="-13.60976715"
                        yFract="0.21948168"
                        z3="52.9309706"
                        zFract="0.79142428"/>
                  <atom elementType="O"
                        id="a9"
                        x3="50.7335576"
                        xFract="0.96100264"
                        y3="-13.59799872"
                        yFract="0.22424863"
                        z3="53.54822081"
                        zFract="0.80065341"/>
                  <atom elementType="N"
                        id="a10"
                        x3="49.51229235"
                        xFract="0.93015429"
                        y3="-14.23992006"
                        yFract="0.20276839"
                        z3="51.7868363"
                        zFract="0.77431718"/>
                  <atom elementType="H"
                        id="a11"
                        x3="48.6110603"
                        xFract="0.91636986"
                        y3="-14.12173062"
                        yFract="0.20100672"
                        z3="51.34648183"
                        zFract="0.76773299"/>
                  <atom elementType="C"
                        id="a12"
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                  <atom elementType="H"
                        id="a2334"
                        x3="56.8326865"
                        xFract="1.05064084"
                        y3="0.98448874"
                        yFract="0.36531105"
                        z3="47.15930294"
                        zFract="0.70512626"/>
                  <atom elementType="H"
                        id="a2335"
                        x3="57.97932998"
                        xFract="1.05627306"
                        y3="1.38609708"
                        yFract="0.36041165"
                        z3="45.80834591"
                        zFract="0.68492674"/>
                  <atom elementType="H"
                        id="a2336"
                        x3="66.86360619"
                        xFract="1.07380508"
                        y3="-2.8368198"
                        yFract="0.23302756"
                        z3="36.08358991"
                        zFract="0.53952212"/>
                  <atom elementType="H"
                        id="a2337"
                        x3="67.51012433"
                        xFract="1.0770615"
                        y3="-4.45345387"
                        yFract="0.21443544"
                        z3="36.39677658"
                        zFract="0.54420488"/>
                  <atom elementType="H"
                        id="a2338"
                        x3="67.69521814"
                        xFract="1.09426202"
                        y3="-3.12190941"
                        yFract="0.24087091"
                        z3="37.62651624"
                        zFract="0.56259196"/>
                  <atom elementType="H"
                        id="a2339"
                        x3="67.49792976"
                        xFract="1.10981777"
                        y3="-5.5298187"
                        yFract="0.23804882"
                        z3="41.41965239"
                        zFract="0.61930696"/>
               </atomArray>
               <bondArray/>
               <formula concise="C793H1108N192O242Zn4">
                  <atomArray count="793 1108 192 242 4" elementType="C H N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">16347.26230000028</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
