<?xml version="1.0" encoding="UTF-8"?>
<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">2020-12-12T01:25:38.000</scalar>
               </parameter>
               <parameter dictRef="am:hardware">
                  <list cmlx:templateRef="gpu">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA_VISIBLE_DEVICES</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Capable Devices Detected</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</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>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">General flags</scalar>
               </parameter>
               <parameter dictRef="am:imin">
                  <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>
               </parameter>
               <parameter dictRef="am:ntwprt">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:idecomp">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:rbornstat">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:section.name">
                  <scalar dataType="xsd:string">Potential function</scalar>
               </parameter>
               <parameter dictRef="am:ntf">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:ntb">
                  <scalar dataType="xsd:string">2</scalar>
               </parameter>
               <parameter dictRef="am:igb">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="am:nsnb">
                  <scalar dataType="xsd:string">25</scalar>
               </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">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </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>
               </parameter>
               <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">37115</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>
               </parameter>
               <parameter dictRef="am:taup">
                  <scalar dataType="xsd:string">1.00000</scalar>
               </parameter>
               <parameter dictRef="am:ntp">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <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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               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">79.60874107718641</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">79.60874107718558</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">79.60874107718728</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="12326">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|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|HID|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|HID|GLU|ASP|ALA|LEU|GLN|LYS|PHE|GLU|GLU|ALA|LEU|ASN|GLN|PHE|GLU|ASP|LEU|LYS|GLN|LEU|ZN1|MZ1|ZN2|MZ2|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|WAT|WAT|WAT|WAT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               </module>
               <module cmlx:templateRef="residue.pointer">
                  <array dataType="xsd:integer" dictRef="am:residue.pointer" size="12326">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 2176 2177 2178 2179 2180 2181 2182 2183 2184 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214 2215 2216 2217 2218 2219 2220 2221 2222 2223 2224 2225 2226 2227 2228 2229 2230 2231 2232 2233 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38406 38409 38412 38415 38418 38421 38424 38427 38430 38433 38436 38439 38442 38445 38448 38451 38454 38457 38460 38463 38466 38469 38472 38475 38478 38481 38484 38487 38490 38493 38496 38499 38502 38505 38508 38511 38514 38517 38520 38523 38526 38529 38532 38535 38538 38541 38544 38547 38550 38553 38556 38559 38562 38565 38568 38571 38574 38577 38580 38583 38586 38589 38592 38595 38598 38601 38604 38607 38610 38613</array>
                  <scalar dictRef="residue.count">137</scalar>
                  <scalar dictRef="residue.atom.index">2174</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">79.60874107718641 0.0 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-26.536244884592204 75.05584163354195 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-26.536244884592772 -37.52791627473588 65.00026817941585</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">901029.993</scalar>
               </property>
               <property dictRef="am:temp">
                  <scalar dataType="xsd:double" units="nonsi:k">299.96</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">-102354.9424</scalar>
               </property>
               <property dictRef="am:ektot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">23375.8865</scalar>
               </property>
               <property dictRef="am:eptot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-125730.8289</scalar>
               </property>
               <property dictRef="am:bond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">426.9195</scalar>
               </property>
               <property dictRef="am:angle">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1247.6797</scalar>
               </property>
               <property dictRef="am:dihed">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1701.6077</scalar>
               </property>
               <property dictRef="am:nb14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">494.9295</scalar>
               </property>
               <property dictRef="am:eel14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">7614.1059</scalar>
               </property>
               <property dictRef="am:vdwaals">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">16205.5577</scalar>
               </property>
               <property dictRef="am:eelec">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-153421.6290</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">387958.2868</scalar>
               </property>
               <property dictRef="am:density">
                  <scalar dataType="xsd:double">1.0115</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double" units="si:s">26229.75</scalar>
               </property>
               <property dictRef="am:elapsedstep">
                  <scalar dataType="xsd:double" units="nonsi:milliseconds">0.52</scalar>
               </property>
               <property dictRef="am:nsperday">
                  <scalar dataType="xsd:double">329.40</scalar>
               </property>
               <property dictRef="am:secondsperns">
                  <scalar dataType="xsd:double">262.30</scalar>
               </property>
               <property dictRef="cc:wallTime">
                  <scalar dataType="xsd:integer" units="si:s">26230</scalar>
               </property>
               <property dictRef="cc:cpuTime">
                  <scalar dataType="xsd:double" units="si:s">26235.12</scalar>
               </property>
            </propertyList>
            <molecule id="finalization">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">79.60874107718641</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">79.60874107718558</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">79.60874107718728</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>
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                        z3="20.2177242"
                        zFract="0.31104063"/>
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                        zFract="0.31059353"/>
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                        zFract="0.32497303"/>
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                        id="a5"
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                        z3="19.23058936"
                        zFract="0.295854"/>
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                        id="a6"
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                        zFract="0.29501929"/>
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                        id="a7"
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                        zFract="0.30099039"/>
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                        id="a8"
                        x3="20.33837391"
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                        zFract="0.27572001"/>
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                        id="a12"
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                        zFract="0.23646858"/>
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                        id="a23"
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                        zFract="0.22752256"/>
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                        id="a24"
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                        z3="13.98864031"
                        zFract="0.21520896"/>
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      </module>
   </module>
</module>
