<?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">24</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2025-11-01T17:59:22.000</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">NVIDIA H100 PCIe</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Global Mem Size</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">81109 MB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Num Multiprocessors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">114</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Core Freq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.75 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">20000000</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">20000000</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">176014</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">85.57363366096908</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">85.57363366097147</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">85.5736336609894</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="15356">GLY|GLU|ILE|TRP|LYS|GLN|HD3|LYS|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|LYS|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|LYS|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|LYS|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+|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|WAT|WAT|WAT|WAT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               </module>
               <module cmlx:templateRef="residue.pointer">
                  <array dataType="xsd:integer" dictRef="am:residue.pointer" size="15356">1 10 25 44 68 90 107 124 146 158 168 187 204 226 246 261 276 286 305 319 336 356 371 383 402 424 441 460 467 474 485 492 503 510 521 528 535 550 569 593 615 632 649 671 683 693 712 729 751 771 786 801 811 830 844 861 881 896 908 927 949 966 985 992 999 1010 1017 1028 1035 1046 1053 1060 1075 1094 1118 1140 1157 1174 1196 1208 1218 1237 1254 1276 1296 1311 1326 1336 1355 1369 1386 1406 1421 1433 1452 1474 1491 1510 1517 1524 1535 1542 1553 1560 1571 1578 1585 1600 1619 1643 1665 1682 1699 1721 1733 1743 1762 1779 1801 1821 1836 1851 1861 1880 1894 1911 1931 1946 1958 1977 1999 2016 2036 2037 2119 2120 2202 2203 2285 2286 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 2405 2406 2407 2408 2409 2410 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420 2421 2422 2423 2424 2427 2430 2433 2436 2439 2442 2445 2448 2451 2454 2457 2460 2463 2466 2469 2472 2475 2478 2481 2484 2487 2490 2493 2496 2499 2502 2505 2508 2511 2514 2517 2520 2523 2526 2529 2532 2535 2538 2541 2544 2547 2550 2553 2556 2559 2562 2565 2568 2571 2574 2577 2580 2583 2586 2589 2592 2595 2598 2601 2604 2607 2610 2613 2616 2619 2622 2625 2628 2631 2634 2637 2640 2643 2646 2649 2652 2655 2658 2661 2664 2667 2670 2673 2676 2679 2682 2685 2688 2691 2694 2697 2700 2703 2706 2709 2712 2715 2718 2721 2724 2727 2730 2733 2736 2739 2742 2745 2748 2751 2754 2757 2760 2763 2766 2769 2772 2775 2778 2781 2784 2787 2790 2793 2796 2799 2802 2805 2808 2811 2814 2817 2820 2823 2826 2829 2832 2835 2838 2841 2844 2847 2850 2853 2856 2859 2862 2865 2868 2871 2874 2877 2880 2883 2886 2889 2892 2895 2898 2901 2904 2907 2910 2913 2916 2919 2922 2925 2928 2931 2934 2937 2940 2943 2946 2949 2952 2955 2958 2961 2964 2967 2970 2973 2976 2979 2982 2985 2988 2991 2994 2997 3000 3003 3006 3009 3012 3015 3018 3021 3024 3027 3030 3033 3036 3039 3042 3045 3048 3051 3054 3057 3060 3063 3066 3069 3072 3075 3078 3081 3084 3087 3090 3093 3096 3099 3102 3105 3108 3111 3114 3117 3120 3123 3126 3129 3132 3135 3138 3141 3144 3147 3150 3153 3156 3159 3162 3165 3168 3171 3174 3177 3180 3183 3186 3189 3192 3195 3198 3201 3204 3207 3210 3213 3216 3219 3222 3225 3228 3231 3234 3237 3240 3243 3246 3249 3252 3255 3258 3261 3264 3267 3270 3273 3276 3279 3282 3285 3288 3291 3294 3297 3300 3303 3306 3309 3312 3315 3318 3321 3324 3327 3330 3333 3336 3339 3342 3345 3348 3351 3354 3357 3360 3363 3366 3369 3372 3375 3378 3381 3384 3387 3390 3393 3396 3399 3402 3405 3408 3411 3414 3417 3420 3423 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 5226 5229 5232 5235 5238 5241 5244 5247 5250 5253 5256 5259 5262 5265 5268 5271 5274 5277 5280 5283 5286 5289 5292 5295 5298 5301 5304 5307 5310 5313 5316 5319 5322 5325 5328 5331 5334 5337 5340 5343 5346 5349 5352 5355 5358 5361 5364 5367 5370 5373 5376 5379 5382 5385 5388 5391 5394 5397 5400 5403 5406 5409 5412 5415 5418 5421 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46041 46044 46047 46050 46053 46056 46059 46062 46065 46068 46071 46074 46077 46080 46083 46086 46089 46092 46095 46098 46101 46104 46107 46110 46113 46116 46119 46122 46125 46128 46131 46134 46137 46140 46143 46146 46149 46152 46155 46158 46161 46164 46167 46170 46173 46176 46179 46182 46185 46188 46191 46194 46197 46200 46203 46206 46209 46212 46215 46218 46221 46224 46227 46230 46233 46236 46239 46242 46245 46248 46251 46254 46257 46260 46263 46266 46269 46272 46275 46278 46281 46284 46287 46290 46293 46296 46299 46302 46305 46308 46311 46314 46317 46320 46323 46326 46329 46332 46335 46338 46341 46344 46347 46350 46353 46356 46359 46362 46365 46368 46371 46374 46377 46380 46383 46386 46389 46392 46395 46398 46401 46404 46407 46410 46413 46416 46419 46422 46425 46428 46431 46434 46437 46440 46443 46446 46449 46452 46455 46458 46461 46464 46467 46470 46473 46476 46479 46482 46485 46488 46491 46494 46497 46500 46503 46506 46509 46512 46515 46518 46521 46524 46527 46530 46533 46536 46539 46542 46545 46548 46551 46554 46557 46560 46563 46566 46569 46572 46575 46578 46581 46584 46587 46590 46593 46596 46599 46602 46605 46608 46611 46614 46617 46620 46623 46626 46629 46632 46635 46638 46641 46644 46647 46650 46653 46656 46659 46662 46665 46668 46671 46674 46677 46680 46683 46686 46689 46692 46695 46698 46701 46704 46707 46710 46713 46716 46719 46722 46725 46728 46731 46734 46737 46740 46743 46746 46749 46752 46755 46758 46761 46764 46767 46770 46773 46776 46779 46782 46785 46788 46791 46794 46797 46800 46803 46806 46809 46812 46815 46818 46821 46824 46827 46830 46833 46836 46839 46842 46845 46848 46851 46854 46857 46860 46863 46866 46869 46872 46875 46878 46881 46884 46887 46890 46893 46896 46899 46902 46905 46908 46911 46914 46917 46920 46923 46926 46929 46932 46935 46938 46941 46944 46947 46950 46953 46956 46959 46962 46965 46968 46971 46974 46977 46980 46983 46986 46989 46992 46995 46998 47001 47004 47007 47010 47013 47016 47019 47022 47025 47028 47031 47034 47037 47040 47043 47046 47049 47052 47055 47058 47061 47064 47067 47070 47073 47076 47079 47082 47085 47088 47091 47094 47097 47100 47103 47106 47109 47112 47115 47118 47121 47124 47127 47130 47133 47136 47139 47142 47145 47148 47151 47154 47157 47160 47163 47166 47169 47172 47175 47178 47181 47184 47187 47190 47193 47196 47199 47202 47205 47208 47211 47214 47217 47220 47223 47226 47229 47232 47235 47238 47241 47244 47247 47250 47253 47256 47259 47262 47265 47268 47271 47274 47277 47280 47283 47286 47289 47292 47295 47298 47301 47304 47307 47310 47313 47316 47319 47322 47325 47328 47331 47334 47337 47340 47343 47346 47349 47352 47355 47358 47361 47364 47367 47370 47373 47376 47379 47382 47385 47388 47391 47394 47397 47400 47403 47406 47409 47412 47415 47418 47421 47424 47427 47430 47433 47436 47439 47442 47445 47448 47451 47454 47457 47460 47463 47466 47469 47472 47475 47478 47481 47484 47487 47490 47493 47496 47499 47502 47505 47508 47511 47514 47517 47520 47523 47526 47529 47532 47535 47538 47541 47544 47547 47550 47553 47556 47559 47562 47565 47568 47571 47574 47577 47580 47583 47586 47589 47592 47595 47598 47601 47604 47607 47610 47613 47616 47619 47622 47625 47628 47631 47634 47637 47640 47643 47646 47649 47652 47655 47658 47661 47664 47667 47670 47673 47676 47679 47682 47685 47688 47691 47694 47697 47700 47703 47706 47709 47712 47715 47718 47721 47724 47727 47730 47733 47736 47739 47742 47745 47748 47751 47754 47757 47760 47763 47766 47769 47772 47775 47778 47781 47784 47787 47790 47793 47796 47799 47802 47805 47808 47811 47814 47817 47820 47823 47826 47829 47832 47835 47838 47841 47844 47847 47850 47853 47856 47859 47862 47865 47868 47871 47874 47877 47880 47883 47886 47889 47892 47895 47898 47901</array>
                  <scalar dictRef="residue.count">141</scalar>
                  <scalar dictRef="residue.atom.index">2368</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=20000000,</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">85.57363366096908 0.0 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-28.524542252090633 80.67959635032172 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-28.52454225209661 -40.339793292809574 69.87058282529902</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">20000000</scalar>
               </property>
               <property dictRef="am:time">
                  <scalar dataType="xsd:double" units="nonsi:picoseconds">601029.997</scalar>
               </property>
               <property dictRef="am:temp">
                  <scalar dataType="xsd:double" units="nonsi:k">300.05</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">-124555.7095</scalar>
               </property>
               <property dictRef="am:ektot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">28946.2987</scalar>
               </property>
               <property dictRef="am:eptot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-153502.0082</scalar>
               </property>
               <property dictRef="am:bond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">466.7816</scalar>
               </property>
               <property dictRef="am:angle">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1459.0249</scalar>
               </property>
               <property dictRef="am:dihed">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1758.7615</scalar>
               </property>
               <property dictRef="am:nb14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">510.9136</scalar>
               </property>
               <property dictRef="am:eel14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">7740.6905</scalar>
               </property>
               <property dictRef="am:vdwaals">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">20343.4865</scalar>
               </property>
               <property dictRef="am:eelec">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-185781.6668</scalar>
               </property>
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</module>
