<?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">2020-12-11T23:57:31.000</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">652715</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">80.57798310278062</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">80.57798310275255</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">80.57798310277884</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="12884">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|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|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|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="12884">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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3426 3429 3432 3435 3438 3441 3444 3447 3450 3453 3456 3459 3462 3465 3468 3471 3474 3477 3480 3483 3486 3489 3492 3495 3498 3501 3504 3507 3510 3513 3516 3519 3522 3525 3528 3531 3534 3537 3540 3543 3546 3549 3552 3555 3558 3561 3564 3567 3570 3573 3576 3579 3582 3585 3588 3591 3594 3597 3600 3603 3606 3609 3612 3615 3618 3621 3624 3627 3630 3633 3636 3639 3642 3645 3648 3651 3654 3657 3660 3663 3666 3669 3672 3675 3678 3681 3684 3687 3690 3693 3696 3699 3702 3705 3708 3711 3714 3717 3720 3723 3726 3729 3732 3735 3738 3741 3744 3747 3750 3753 3756 3759 3762 3765 3768 3771 3774 3777 3780 3783 3786 3789 3792 3795 3798 3801 3804 3807 3810 3813 3816 3819 3822 3825 3828 3831 3834 3837 3840 3843 3846 3849 3852 3855 3858 3861 3864 3867 3870 3873 3876 3879 3882 3885 3888 3891 3894 3897 3900 3903 3906 3909 3912 3915 3918 3921 3924 3927 3930 3933 3936 3939 3942 3945 3948 3951 3954 3957 3960 3963 3966 3969 3972 3975 3978 3981 3984 3987 3990 3993 3996 3999 4002 4005 4008 4011 4014 4017 4020 4023 4026 4029 4032 4035 4038 4041 4044 4047 4050 4053 4056 4059 4062 4065 4068 4071 4074 4077 4080 4083 4086 4089 4092 4095 4098 4101 4104 4107 4110 4113 4116 4119 4122 4125 4128 4131 4134 4137 4140 4143 4146 4149 4152 4155 4158 4161 4164 4167 4170 4173 4176 4179 4182 4185 4188 4191 4194 4197 4200 4203 4206 4209 4212 4215 4218 4221 4224 4227 4230 4233 4236 4239 4242 4245 4248 4251 4254 4257 4260 4263 4266 4269 4272 4275 4278 4281 4284 4287 4290 4293 4296 4299 4302 4305 4308 4311 4314 4317 4320 4323 4326 4329 4332 4335 4338 4341 4344 4347 4350 4353 4356 4359 4362 4365 4368 4371 4374 4377 4380 4383 4386 4389 4392 4395 4398 4401 4404 4407 4410 4413 4416 4419 4422 4425 4428 4431 4434 4437 4440 4443 4446 4449 4452 4455 4458 4461 4464 4467 4470 4473 4476 4479 4482 4485 4488 4491 4494 4497 4500 4503 4506 4509 4512 4515 4518 4521 4524 4527 4530 4533 4536 4539 4542 4545 4548 4551 4554 4557 4560 4563 4566 4569 4572 4575 4578 4581 4584 4587 4590 4593 4596 4599 4602 4605 4608 4611 4614 4617 4620 4623 4626 4629 4632 4635 4638 4641 4644 4647 4650 4653 4656 4659 4662 4665 4668 4671 4674 4677 4680 4683 4686 4689 4692 4695 4698 4701 4704 4707 4710 4713 4716 4719 4722 4725 4728 4731 4734 4737 4740 4743 4746 4749 4752 4755 4758 4761 4764 4767 4770 4773 4776 4779 4782 4785 4788 4791 4794 4797 4800 4803 4806 4809 4812 4815 4818 4821 4824 4827 4830 4833 4836 4839 4842 4845 4848 4851 4854 4857 4860 4863 4866 4869 4872 4875 4878 4881 4884 4887 4890 4893 4896 4899 4902 4905 4908 4911 4914 4917 4920 4923 4926 4929 4932 4935 4938 4941 4944 4947 4950 4953 4956 4959 4962 4965 4968 4971 4974 4977 4980 4983 4986 4989 4992 4995 4998 5001 5004 5007 5010 5013 5016 5019 5022 5025 5028 5031 5034 5037 5040 5043 5046 5049 5052 5055 5058 5061 5064 5067 5070 5073 5076 5079 5082 5085 5088 5091 5094 5097 5100 5103 5106 5109 5112 5115 5118 5121 5124 5127 5130 5133 5136 5139 5142 5145 5148 5151 5154 5157 5160 5163 5166 5169 5172 5175 5178 5181 5184 5187 5190 5193 5196 5199 5202 5205 5208 5211 5214 5217 5220 5223 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38904 38907 38910 38913 38916 38919 38922 38925 38928 38931 38934 38937 38940 38943 38946 38949 38952 38955 38958 38961 38964 38967 38970 38973 38976 38979 38982 38985 38988 38991 38994 38997 39000 39003 39006 39009 39012 39015 39018 39021 39024 39027 39030 39033 39036 39039 39042 39045 39048 39051 39054 39057 39060 39063 39066 39069 39072 39075 39078 39081 39084 39087 39090 39093 39096 39099 39102 39105 39108 39111 39114 39117 39120 39123 39126 39129 39132 39135 39138 39141 39144 39147 39150 39153 39156 39159 39162 39165 39168 39171 39174 39177 39180 39183 39186 39189 39192 39195 39198 39201 39204 39207 39210 39213 39216 39219 39222 39225 39228 39231 39234 39237 39240 39243 39246 39249 39252 39255 39258 39261 39264 39267 39270 39273 39276 39279 39282 39285 39288 39291 39294 39297 39300 39303 39306 39309 39312 39315 39318 39321 39324 39327 39330 39333 39336 39339 39342 39345 39348 39351 39354 39357 39360 39363 39366 39369 39372 39375 39378 39381 39384 39387 39390 39393 39396 39399 39402 39405 39408 39411 39414 39417 39420 39423 39426 39429 39432 39435 39438 39441 39444 39447 39450 39453 39456 39459 39462 39465 39468 39471 39474 39477 39480 39483 39486 39489 39492 39495 39498 39501 39504 39507 39510 39513 39516 39519 39522 39525 39528 39531 39534 39537 39540 39543 39546 39549 39552 39555 39558 39561 39564 39567 39570 39573 39576 39579 39582 39585 39588 39591 39594 39597 39600 39603 39606 39609 39612 39615 39618 39621 39624 39627 39630 39633 39636 39639 39642 39645 39648 39651 39654 39657 39660 39663 39666 39669 39672 39675 39678 39681 39684 39687 39690 39693 39696 39699 39702 39705 39708 39711 39714 39717 39720 39723 39726 39729 39732 39735 39738 39741 39744 39747 39750 39753 39756 39759 39762 39765 39768 39771 39774 39777 39780 39783 39786 39789 39792 39795 39798 39801 39804 39807 39810 39813 39816 39819 39822 39825 39828 39831 39834 39837 39840 39843 39846 39849 39852 39855 39858 39861 39864 39867 39870 39873 39876 39879 39882 39885 39888 39891 39894 39897 39900 39903 39906 39909 39912 39915 39918 39921 39924 39927 39930 39933 39936 39939 39942 39945 39948 39951 39954 39957 39960 39963 39966 39969 39972 39975 39978 39981 39984 39987 39990 39993 39996 39999 40002 40005 40008 40011 40014 40017 40020 40023 40026 40029 40032 40035 40038 40041 40044 40047 40050 40053 40056 40059 40062 40065 40068 40071 40074 40077 40080 40083 40086 40089 40092 40095 40098 40101 40104 40107 40110 40113 40116 40119 40122 40125 40128 40131 40134 40137 40140 40143 40146 40149 40152 40155 40158 40161 40164 40167 40170 40173 40176 40179 40182 40185 40188 40191 40194 40197 40200 40203 40206 40209 40212 40215 40218 40221 40224 40227 40230 40233 40236 40239 40242 40245 40248 40251 40254 40257 40260 40263 40266 40269 40272 40275 40278 40281 40284 40287</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">80.57798310278062 0.0 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-26.859325533712713 75.9696517879444 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-26.85932553372148 -37.984821296649095 65.7916510193119</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">299.92</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">-106678.0085</scalar>
               </property>
               <property dictRef="am:ektot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">24369.8264</scalar>
               </property>
               <property dictRef="am:eptot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-131047.8349</scalar>
               </property>
               <property dictRef="am:bond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">426.3013</scalar>
               </property>
               <property dictRef="am:angle">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1235.1752</scalar>
               </property>
               <property dictRef="am:dihed">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1726.2417</scalar>
               </property>
               <property dictRef="am:nb14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">494.5528</scalar>
               </property>
               <property dictRef="am:eel14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">7625.9024</scalar>
               </property>
               <property dictRef="am:vdwaals">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">16983.3053</scalar>
               </property>
               <property dictRef="am:eelec">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-159539.3136</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">405139.3547</scalar>
               </property>
               <property dictRef="am:density">
                  <scalar dataType="xsd:double">1.0098</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double" units="si:s">27607.27</scalar>
               </property>
               <property dictRef="am:elapsedstep">
                  <scalar dataType="xsd:double" units="nonsi:milliseconds">0.55</scalar>
               </property>
               <property dictRef="am:nsperday">
                  <scalar dataType="xsd:double">312.96</scalar>
               </property>
               <property dictRef="am:secondsperns">
                  <scalar dataType="xsd:double">276.07</scalar>
               </property>
               <property dictRef="cc:wallTime">
                  <scalar dataType="xsd:integer" units="si:s">27607</scalar>
               </property>
               <property dictRef="cc:cpuTime">
                  <scalar dataType="xsd:double" units="si:s">27614.97</scalar>
               </property>
            </propertyList>
            <molecule id="finalization">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">80.57798310278062</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">80.57798310275255</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">80.57798310277884</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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                        id="a1"
                        x3="114.55536018"
                        xFract="1.64421422"
                        y3="9.21218031"
                        yFract="0.30338437"
                        z3="23.96435531"
                        zFract="0.36424615"/>
                  <atom elementType="H"
                        id="a2"
                        x3="114.09558047"
                        xFract="1.6341529"
                        y3="9.61348434"
                        yFract="0.30255069"
                        z3="23.159578"
                        zFract="0.35201394"/>
                  <atom elementType="H"
                        id="a3"
                        x3="115.46982615"
                        xFract="1.6585096"
                        y3="9.61100484"
                        yFract="0.30983078"
                        z3="24.12181035"
                        zFract="0.36663938"/>
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                        id="a4"
                        x3="114.69729396"
                        xFract="1.64021965"
                        y3="8.23054476"
                        yFract="0.28901408"
                        z3="23.77370787"
                        zFract="0.3613484"/>
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                        id="a5"
                        x3="113.69615884"
                        xFract="1.64316913"
                        y3="9.42618083"
                        yFract="0.3148802"
                        z3="25.10635535"
                        zFract="0.38160397"/>
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                        id="a6"
                        x3="112.76776137"
                        xFract="1.62873865"
                        y3="8.85766829"
                        yFract="0.30698251"
                        z3="25.05184269"
                        zFract="0.38077541"/>
                  <atom elementType="H"
                        id="a7"
                        x3="114.24142435"
                        xFract="1.6558183"
                        y3="9.18591802"
                        yFract="0.31865403"
                        z3="26.01907589"
                        zFract="0.39547687"/>
                  <atom elementType="C"
                        id="a8"
                        x3="113.44687673"
                        xFract="1.64790582"
                        y3="10.93695501"
                        yFract="0.33596828"
                        z3="25.26445573"
                        zFract="0.38400702"/>
                  <atom elementType="O"
                        id="a9"
                        x3="114.05457072"
                        xFract="1.6546297"
                        y3="11.81143457"
                        yFract="0.34282441"
                        z3="24.65196484"
                        zFract="0.37469746"/>
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                        id="a10"
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                        yFract="0.34791402"
                        z3="26.3301267"
                        zFract="0.40020468"/>
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                        id="a11"
                        x3="112.27088009"
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                        y3="10.48243667"
                        yFract="0.3420118"
                        z3="26.84693131"
                        zFract="0.40805985"/>
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                        id="a12"
                        x3="112.09173565"
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                        y3="12.59126359"
                        yFract="0.36758919"
                        z3="26.55989303"
                        zFract="0.40369701"/>
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                        id="a13"
                        x3="112.77748053"
                        xFract="1.65715366"
                        y3="13.34939362"
                        yFract="0.37469374"
                        z3="26.18161419"
                        zFract="0.39794737"/>
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                        id="a14"
                        x3="110.69390935"
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                        y3="12.66794354"
                        yFract="0.36344902"
                        z3="25.88230262"
                        zFract="0.39339798"/>
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                        id="a15"
                        x3="110.15123946"
                        xFract="1.61605349"
                        y3="11.72965599"
                        yFract="0.35197221"
                        z3="25.99730846"
                        zFract="0.39514601"/>
                  <atom elementType="H"
                        id="a16"
                        x3="110.11762197"
                        xFract="1.62596066"
                        y3="13.46334762"
                        yFract="0.37751048"
                        z3="26.35487559"
                        zFract="0.40058085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="110.79018738"
                        xFract="1.61760774"
                        y3="13.03125132"
                        yFract="0.35701896"
                        z3="24.40694659"
                        zFract="0.37097331"/>
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                        id="a18"
                        x3="111.59869276"
                        xFract="1.62150335"
                        y3="12.4974917"
                        yFract="0.34619678"
                        z3="23.9074271"
                        zFract="0.36338087"/>
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                        id="a19"
                        x3="109.8264485"
                        xFract="1.60135068"
                        y3="12.90757685"
                        yFract="0.35163693"
                        z3="23.91297188"
                        zFract="0.36346514"/>
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                        id="a20"
                        x3="110.98479529"
                        xFract="1.62467472"
                        y3="14.50282658"
                        yFract="0.37458451"
                        z3="24.16943585"
                        zFract="0.36736327"/>
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                        id="a21"
                        x3="111.97341806"
                        xFract="1.63360637"
                        y3="14.8968551"
                        yFract="0.37470479"
                        z3="23.5027848"
                        zFract="0.35723051"/>
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                        id="a22"
                        x3="110.10281335"
                        xFract="1.62066667"
                        y3="15.31240342"
                        yFract="0.38862654"
                        z3="24.61490416"
                        zFract="0.37413416"/>
                  <atom elementType="C"
                        id="a23"
                        x3="111.96344261"
                        xFract="1.65918429"
                        y3="12.91738121"
                        yFract="0.38303576"
                        z3="28.02755255"
                        zFract="0.4260047"/>
                  <atom elementType="O"
                        id="a24"
                        x3="111.68581984"
                        xFract="1.66350169"
                        y3="14.09867805"
                        yFract="0.40116495"
                        z3="28.3669839"
                        zFract="0.43116389"/>
                  <atom elementType="N"
                        id="a25"
                        x3="112.13571645"
                        xFract="1.66399526"
                        y3="11.94752936"
                        yFract="0.37719789"
                        z3="28.9392186"
                        zFract="0.43986157"/>
                  <atom elementType="H"
                        id="a26"
                        x3="112.34167546"
                        xFract="1.65958926"
                        y3="11.03977254"
                        yFract="0.3622699"
                        z3="28.5472257"
                        zFract="0.43390347"/>
                  <atom elementType="C"
                        id="a27"
                        x3="111.98350266"
                        xFract="1.67426495"
                        y3="12.14728596"
                        yFract="0.39110955"
                        z3="30.42377205"
                        zFract="0.46242603"/>
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                        id="a28"
                        x3="110.98431543"
                        xFract="1.66431338"
                        y3="12.57645472"
                        yFract="0.39732437"
                        z3="30.49819691"
                        zFract="0.46355725"/>
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                        id="a29"
                        x3="111.89702847"
                        xFract="1.67302616"
                        y3="10.82969176"
                        yFract="0.37938147"
                        z3="31.16269321"
                        zFract="0.47365726"/>
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                        id="a30"
                        x3="111.24808844"
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                        z3="30.58030434"
                        zFract="0.46480524"/>
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                        id="a31"
                        x3="113.19926707"
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                        z3="31.14589071"
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                        id="a32"
                        x3="113.65890101"
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                        x3="112.90985962"
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                        id="a44"
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                        id="a45"
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      </module>
   </module>
</module>
