<?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">22</scalar>
               </parameter>
               <parameter dictRef="cc:runDate">
                  <scalar dataType="xsd:date">2024-05-30T15:08:17.000</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">1</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 P100-PCIE-12GB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Global Mem Size</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12198 MB</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Num Multiprocessors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">56</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CUDA Device Core Freq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.33 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">112620</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">82.57140740308913</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">82.57140740311576</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">82.5714074031261</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>
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               </module>
               <module cmlx:templateRef="residue.pointer">
                  <array dataType="xsd:integer" dictRef="am:residue.pointer" size="13778">1 10 25 44 68 90 107 117 132 144 154 173 190 212 232 247 262 272 291 305 322 342 357 369 388 410 427 446 453 460 471 478 489 496 507 514 521 536 555 579 601 618 635 650 662 672 691 708 730 750 765 780 790 809 823 840 860 875 887 906 928 945 964 971 978 989 996 1092 1099 1110 1117 1124 1139 1158 1182 1204 1221 1238 1253 1265 1275 1294 1311 1333 1353 1368 1383 1393 1412 1426 1443 1463 1478 1490 1509 1531 1548 1567 1574 1581 1592 1599 1610 1617 1628 1635 1642 1657 1676 1700 1722 1739 1749 1764 1776 1786 1805 1822 1844 1864 1879 1894 1904 1923 1937 1954 1974 1989 2001 2020 2042 2059 2079 2080 2162 2163 2245 2246 2247 2248 2249 2250 2251 2252 2253 2254 2255 2256 2257 2258 2259 2260 2261 2262 2263 2264 2265 2266 2267 2268 2269 2270 2271 2272 2273 2274 2275 2276 2277 2278 2279 2280 2281 2282 2283 2284 2285 2286 2287 2288 2289 2290 2291 2292 2293 2294 2295 2296 2297 2298 2299 2300 2301 2302 2303 2304 2305 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35480 35483 35486 35489 35492 35495 35498 35501 35504 35507 35510 35513 35516 35519 35522 35525 35528 35531 35534 35537 35540 35543 35546 35549 35552 35555 35558 35561 35564 35567 35570 35573 35576 35579 35582 35585 35588 35591 35594 35597 35600 35603 35606 35609 35612 35615 35618 35621 35624 35627 35630 35633 35636 35639 35642 35645 35648 35651 35654 35657 35660 35663 35666 35669 35672 35675 35678 35681 35684 35687 35690 35693 35696 35699 35702 35705 35708 35711 35714 35717 35720 35723 35726 35729 35732 35735 35738 35741 35744 35747 35750 35753 35756 35759 35762 35765 35768 35771 35774 35777 35780 35783 35786 35789 35792 35795 35798 35801 35804 35807 35810 35813 35816 35819 35822 35825 35828 35831 35834 35837 35840 35843 35846 35849 35852 35855 35858 35861 35864 35867 35870 35873 35876 35879 35882 35885 35888 35891 35894 35897 35900 35903 35906 35909 35912 35915 35918 35921 35924 35927 35930 35933 35936 35939 35942 35945 35948 35951 35954 35957 35960 35963 35966 35969 35972 35975 35978 35981 35984 35987 35990 35993 35996 35999 36002 36005 36008 36011 36014 36017 36020 36023 36026 36029 36032 36035 36038 36041 36044 36047 36050 36053 36056 36059 36062 36065 36068 36071 36074 36077 36080 36083 36086 36089 36092 36095 36098 36101 36104 36107 36110 36113 36116 36119 36122 36125 36128 36131 36134 36137 36140 36143 36146 36149 36152 36155 36158 36161 36164 36167 36170 36173 36176 36179 36182 36185 36188 36191 36194 36197 36200 36203 36206 36209 36212 36215 36218 36221 36224 36227 36230 36233 36236 36239 36242 36245 36248 36251 36254 36257 36260 36263 36266 36269 36272 36275 36278 36281 36284 36287 36290 36293 36296 36299 36302 36305 36308 36311 36314 36317 36320 36323 36326 36329 36332 36335 36338 36341 36344 36347 36350 36353 36356 36359 36362 36365 36368 36371 36374 36377 36380 36383 36386 36389 36392 36395 36398 36401 36404 36407 36410 36413 36416 36419 36422 36425 36428 36431 36434 36437 36440 36443 36446 36449 36452 36455 36458 36461 36464 36467 36470 36473 36476 36479 36482 36485 36488 36491 36494 36497 36500 36503 36506 36509 36512 36515 36518 36521 36524 36527 36530 36533 36536 36539 36542 36545 36548 36551 36554 36557 36560 36563 36566 36569 36572 36575 36578 36581 36584 36587 36590 36593 36596 36599 36602 36605 36608 36611 36614 36617 36620 36623 36626 36629 36632 36635 36638 36641 36644 36647 36650 36653 36656 36659 36662 36665 36668 36671 36674 36677 36680 36683 36686 36689 36692 36695 36698 36701 36704 36707 36710 36713 36716 36719 36722 36725 36728 36731 36734 36737 36740 36743 36746 36749 36752 36755 36758 36761 36764 36767 36770 36773 36776 36779 36782 36785 36788 36791 36794 36797 36800 36803 36806 36809 36812 36815 36818 36821 36824 36827 36830 36833 36836 36839 36842 36845 36848 36851 36854 36857 36860 36863 36866 36869 36872 36875 36878 36881 36884 36887 36890 36893 36896 36899 36902 36905 36908 36911 36914 36917 36920 36923 36926 36929 36932 36935 36938 36941 36944 36947 36950 36953 36956 36959 36962 36965 36968 36971 36974 36977 36980 36983 36986 36989 36992 36995 36998 37001 37004 37007 37010 37013 37016 37019 37022 37025 37028 37031 37034 37037 37040 37043 37046 37049 37052 37055 37058 37061 37064 37067 37070 37073 37076 37079 37082 37085 37088 37091 37094 37097 37100 37103 37106 37109 37112 37115 37118 37121 37124 37127 37130 37133 37136 37139 37142 37145 37148 37151 37154 37157 37160 37163 37166 37169 37172 37175 37178 37181 37184 37187 37190 37193 37196 37199 37202 37205 37208 37211 37214 37217 37220 37223 37226 37229 37232 37235 37238 37241 37244 37247 37250 37253 37256 37259 37262 37265 37268 37271 37274 37277 37280 37283 37286 37289 37292 37295 37298 37301 37304 37307 37310 37313 37316 37319 37322 37325 37328 37331 37334 37337 37340 37343 37346 37349 37352 37355 37358 37361 37364 37367 37370 37373 37376 37379 37382 37385 37388 37391 37394 37397 37400 37403 37406 37409 37412 37415 37418 37421 37424 37427 37430 37433 37436 37439 37442 37445 37448 37451 37454 37457 37460 37463 37466 37469 37472 37475 37478 37481 37484 37487 37490 37493 37496 37499 37502 37505 37508 37511 37514 37517 37520 37523 37526 37529 37532 37535 37538 37541 37544 37547 37550 37553 37556 37559 37562 37565 37568 37571 37574 37577 37580 37583 37586 37589 37592 37595 37598 37601 37604 37607 37610 37613 37616 37619 37622 37625 37628 37631 37634 37637 37640 37643 37646 37649 37652 37655 37658 37661 37664 37667 37670 37673 37676 37679 37682 37685 37688 37691 37694 37697 37700 37703 37706 37709 37712 37715 37718 37721 37724 37727 37730 37733 37736 37739 37742 37745 37748 37751 37754 37757 37760 37763 37766 37769 37772 37775 37778 37781 37784 37787 37790 37793 37796 37799 37802 37805 37808 37811 37814 37817 37820 37823 37826 37829 37832 37835 37838 37841 37844 37847 37850 37853 37856 37859 37862 37865 37868 37871 37874 37877 37880 37883 37886 37889 37892 37895 37898 37901 37904 37907 37910 37913 37916 37919 37922 37925 37928 37931 37934 37937 37940 37943 37946 37949 37952 37955 37958 37961 37964 37967 37970 37973 37976 37979 37982 37985 37988 37991 37994 37997 38000 38003 38006 38009 38012 38015 38018 38021 38024 38027 38030 38033 38036 38039 38042 38045 38048 38051 38054 38057 38060 38063 38066 38069 38072 38075 38078 38081 38084 38087 38090 38093 38096 38099 38102 38105 38108 38111 38114 38117 38120 38123 38126 38129 38132 38135 38138 38141 38144 38147 38150 38153 38156 38159 38162 38165 38168 38171 38174 38177 38180 38183 38186 38189 38192 38195 38198 38201 38204 38207 38210 38213 38216 38219 38222 38225 38228 38231 38234 38237 38240 38243 38246 38249 38252 38255 38258 38261 38264 38267 38270 38273 38276 38279 38282 38285 38288 38291 38294 38297 38300 38303 38306 38309 38312 38315 38318 38321 38324 38327 38330 38333 38336 38339 38342 38345 38348 38351 38354 38357 38360 38363 38366 38369 38372 38375 38378 38381 38384 38387 38390 38393 38396 38399 38402 38405 38408 38411 38414 38417 38420 38423 38426 38429 38432 38435 38438 38441 38444 38447 38450 38453 38456 38459 38462 38465 38468 38471 38474 38477 38480 38483 38486 38489 38492 38495 38498 38501 38504 38507 38510 38513 38516 38519 38522 38525 38528 38531 38534 38537 38540 38543 38546 38549 38552 38555 38558 38561 38564 38567 38570 38573 38576 38579 38582 38585 38588 38591 38594 38597 38600 38603 38606 38609 38612 38615 38618 38621 38624 38627 38630 38633 38636 38639 38642 38645 38648 38651 38654 38657 38660 38663 38666 38669 38672 38675 38678 38681 38684 38687 38690 38693 38696 38699 38702 38705 38708 38711 38714 38717 38720 38723 38726 38729 38732 38735 38738 38741 38744 38747 38750 38753 38756 38759 38762 38765 38768 38771 38774 38777 38780 38783 38786 38789 38792 38795 38798 38801 38804 38807 38810 38813 38816 38819 38822 38825 38828 38831 38834 38837 38840 38843 38846 38849 38852 38855 38858 38861 38864 38867 38870 38873 38876 38879 38882 38885 38888 38891 38894 38897 38900 38903 38906 38909 38912 38915 38918 38921 38924 38927 38930 38933 38936 38939 38942 38945 38948 38951 38954 38957 38960 38963 38966 38969 38972 38975 38978 38981 38984 38987 38990 38993 38996 38999 39002 39005 39008 39011 39014 39017 39020 39023 39026 39029 39032 39035 39038 39041 39044 39047 39050 39053 39056 39059 39062 39065 39068 39071 39074 39077 39080 39083 39086 39089 39092 39095 39098 39101 39104 39107 39110 39113 39116 39119 39122 39125 39128 39131 39134 39137 39140 39143 39146 39149 39152 39155 39158 39161 39164 39167 39170 39173 39176 39179 39182 39185 39188 39191 39194 39197 39200 39203 39206 39209 39212 39215 39218 39221 39224 39227 39230 39233 39236 39239 39242 39245 39248 39251 39254 39257 39260 39263 39266 39269 39272 39275 39278 39281 39284 39287 39290 39293 39296 39299 39302 39305 39308 39311 39314 39317 39320 39323 39326 39329 39332 39335 39338 39341 39344 39347 39350 39353 39356 39359 39362 39365 39368 39371 39374 39377 39380 39383 39386 39389 39392 39395 39398 39401 39404 39407 39410 39413 39416 39419 39422 39425 39428 39431 39434 39437 39440 39443 39446 39449 39452 39455 39458 39461 39464 39467 39470 39473 39476 39479 39482 39485 39488 39491 39494 39497 39500 39503 39506 39509 39512 39515 39518 39521 39524 39527 39530 39533 39536 39539 39542 39545 39548 39551 39554 39557 39560 39563 39566 39569 39572 39575 39578 39581 39584 39587 39590 39593 39596 39599 39602 39605 39608 39611 39614 39617 39620 39623 39626 39629 39632 39635 39638 39641 39644 39647 39650 39653 39656 39659 39662 39665 39668 39671 39674 39677 39680 39683 39686 39689 39692 39695 39698 39701 39704 39707 39710 39713 39716 39719 39722 39725 39728 39731 39734 39737 39740 39743 39746 39749 39752 39755 39758 39761 39764 39767 39770 39773 39776 39779 39782 39785 39788 39791 39794 39797 39800 39803 39806 39809 39812 39815 39818 39821 39824 39827 39830 39833 39836 39839 39842 39845 39848 39851 39854 39857 39860 39863 39866 39869 39872 39875 39878 39881 39884 39887 39890 39893 39896 39899 39902 39905 39908 39911 39914 39917 39920 39923 39926 39929 39932 39935 39938 39941 39944 39947 39950 39953 39956 39959 39962 39965 39968 39971 39974 39977 39980 39983 39986 39989 39992 39995 39998 40001 40004 40007 40010 40013 40016 40019 40022 40025 40028 40031 40034 40037 40040 40043 40046 40049 40052 40055 40058 40061 40064 40067 40070 40073 40076 40079 40082 40085 40088 40091 40094 40097 40100 40103 40106 40109 40112 40115 40118 40121 40124 40127 40130 40133 40136 40139 40142 40145 40148 40151 40154 40157 40160 40163 40166 40169 40172 40175 40178 40181 40184 40187 40190 40193 40196 40199 40202 40205 40208 40211 40214 40217 40220 40223 40226 40229 40232 40235 40238 40241 40244 40247 40250 40253 40256 40259 40262 40265 40268 40271 40274 40277 40280 40283 40286 40289 40292 40295 40298 40301 40304 40307 40310 40313 40316 40319 40322 40325 40328 40331 40334 40337 40340 40343 40346 40349 40352 40355 40358 40361 40364 40367 40370 40373 40376 40379 40382 40385 40388 40391 40394 40397 40400 40403 40406 40409 40412 40415 40418 40421 40424 40427 40430 40433 40436 40439 40442 40445 40448 40451 40454 40457 40460 40463 40466 40469 40472 40475 40478 40481 40484 40487 40490 40493 40496 40499 40502 40505 40508 40511 40514 40517 40520 40523 40526 40529 40532 40535 40538 40541 40544 40547 40550 40553 40556 40559 40562 40565 40568 40571 40574 40577 40580 40583 40586 40589 40592 40595 40598 40601 40604 40607 40610 40613 40616 40619 40622 40625 40628 40631 40634 40637 40640 40643 40646 40649 40652 40655 40658 40661 40664 40667 40670 40673 40676 40679 40682 40685 40688 40691 40694 40697 40700 40703 40706 40709 40712 40715 40718 40721 40724 40727 40730 40733 40736 40739 40742 40745 40748 40751 40754 40757 40760 40763 40766 40769 40772 40775 40778 40781 40784 40787 40790 40793 40796 40799 40802 40805 40808 40811 40814 40817 40820 40823 40826 40829 40832 40835 40838 40841 40844 40847 40850 40853 40856 40859 40862 40865 40868 40871 40874 40877 40880 40883 40886 40889 40892 40895 40898 40901 40904 40907 40910 40913 40916 40919 40922 40925 40928 40931 40934 40937 40940 40943 40946 40949 40952 40955 40958 40961 40964 40967 40970 40973 40976 40979 40982 40985 40988 40991 40994 40997 41000 41003 41006 41009 41012 41015 41018 41021 41024 41027 41030 41033 41036 41039 41042 41045 41048 41051 41054 41057 41060 41063 41066 41069 41072 41075 41078 41081 41084 41087 41090 41093 41096 41099 41102 41105 41108 41111 41114 41117 41120 41123 41126 41129 41132 41135 41138 41141 41144 41147 41150 41153 41156 41159 41162 41165 41168 41171 41174 41177 41180 41183 41186 41189 41192 41195 41198 41201 41204 41207 41210 41213 41216 41219 41222 41225 41228 41231 41234 41237 41240 41243 41246 41249 41252 41255 41258 41261 41264 41267 41270 41273 41276 41279 41282 41285 41288 41291 41294 41297 41300 41303 41306 41309 41312 41315 41318 41321 41324 41327 41330 41333 41336 41339 41342 41345 41348 41351 41354 41357 41360 41363 41366 41369 41372 41375 41378 41381 41384 41387 41390 41393 41396 41399 41402 41405 41408 41411 41414 41417 41420 41423 41426 41429 41432 41435 41438 41441 41444 41447 41450 41453 41456 41459 41462 41465 41468 41471 41474 41477 41480 41483 41486 41489 41492 41495 41498 41501 41504 41507 41510 41513 41516 41519 41522 41525 41528 41531 41534 41537 41540 41543 41546 41549 41552 41555 41558 41561 41564 41567 41570 41573 41576 41579 41582 41585 41588 41591 41594 41597 41600 41603 41606 41609 41612 41615 41618 41621 41624 41627 41630 41633 41636 41639 41642 41645 41648 41651 41654 41657 41660 41663 41666 41669 41672 41675 41678 41681 41684 41687 41690 41693 41696 41699 41702 41705 41708 41711 41714 41717 41720 41723 41726 41729 41732 41735 41738 41741 41744 41747 41750 41753 41756 41759 41762 41765 41768 41771 41774 41777 41780 41783 41786 41789 41792 41795 41798 41801 41804 41807 41810 41813 41816 41819 41822 41825 41828 41831 41834 41837 41840 41843 41846 41849 41852 41855 41858 41861 41864 41867 41870 41873 41876 41879 41882 41885 41888 41891 41894 41897 41900 41903 41906 41909 41912 41915 41918 41921 41924 41927 41930 41933 41936 41939 41942 41945 41948 41951 41954 41957 41960 41963 41966 41969 41972 41975 41978 41981 41984 41987 41990 41993 41996 41999 42002 42005 42008 42011 42014 42017 42020 42023 42026 42029 42032 42035 42038 42041 42044 42047 42050 42053 42056 42059 42062 42065 42068 42071 42074 42077 42080 42083 42086 42089 42092 42095 42098 42101 42104 42107 42110 42113 42116 42119 42122 42125 42128 42131 42134 42137 42140 42143 42146 42149 42152 42155 42158 42161 42164 42167 42170 42173 42176 42179 42182 42185 42188 42191 42194 42197 42200 42203 42206 42209 42212 42215 42218 42221 42224 42227 42230 42233 42236 42239 42242 42245 42248 42251 42254 42257 42260 42263 42266 42269 42272 42275 42278 42281 42284 42287 42290 42293 42296 42299 42302 42305 42308 42311 42314 42317 42320 42323 42326 42329 42332 42335 42338 42341 42344 42347 42350 42353 42356 42359 42362 42365 42368 42371 42374 42377 42380 42383 42386 42389 42392 42395 42398 42401 42404 42407 42410 42413 42416 42419 42422 42425 42428 42431 42434 42437 42440 42443 42446 42449 42452 42455 42458 42461 42464 42467 42470 42473 42476 42479 42482 42485 42488 42491 42494 42497 42500 42503 42506 42509 42512 42515 42518 42521 42524 42527 42530 42533 42536 42539 42542 42545 42548 42551 42554 42557 42560 42563 42566 42569 42572 42575 42578 42581 42584 42587 42590 42593 42596 42599 42602 42605 42608 42611 42614 42617 42620 42623 42626 42629 42632 42635 42638 42641 42644 42647 42650 42653 42656 42659 42662 42665 42668 42671 42674 42677 42680 42683 42686 42689 42692 42695 42698 42701 42704 42707 42710 42713 42716 42719 42722 42725 42728 42731 42734 42737 42740 42743 42746 42749 42752 42755 42758 42761 42764 42767 42770 42773 42776 42779 42782 42785 42788 42791 42794 42797 42800 42803 42806 42809 42812 42815 42818 42821 42824 42827 42830 42833 42836 42839 42842 42845 42848 42851 42854 42857 42860 42863 42866 42869 42872 42875 42878 42881 42884 42887 42890 42893 42896 42899 42902 42905 42908 42911 42914 42917 42920 42923 42926 42929 42932 42935 42938 42941 42944 42947 42950 42953 42956 42959 42962 42965 42968 42971 42974 42977 42980 42983 42986 42989 42992 42995 42998 43001 43004 43007 43010 43013 43016 43019 43022 43025 43028 43031 43034 43037 43040</array>
                  <scalar dictRef="residue.count">137</scalar>
                  <scalar dictRef="residue.atom.index">2245</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">82.57140740308913 0.0 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-27.523800246885838 77.84907026099185 0.0</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-27.52380024688928 -38.924530419431534 67.41927522696395</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">841029.994</scalar>
               </property>
               <property dictRef="am:temp">
                  <scalar dataType="xsd:double" units="nonsi:k">300.09</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">-113537.5675</scalar>
               </property>
               <property dictRef="am:ektot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">26037.3830</scalar>
               </property>
               <property dictRef="am:eptot">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-139574.9505</scalar>
               </property>
               <property dictRef="am:bond">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">445.0536</scalar>
               </property>
               <property dictRef="am:angle">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1247.4161</scalar>
               </property>
               <property dictRef="am:dihed">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">1762.9603</scalar>
               </property>
               <property dictRef="am:nb14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">526.0566</scalar>
               </property>
               <property dictRef="am:eel14">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">7758.2375</scalar>
               </property>
               <property dictRef="am:vdwaals">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">18353.2390</scalar>
               </property>
               <property dictRef="am:eelec">
                  <scalar dataType="xsd:double" units="nonsi2:kcal.mol-1">-169667.9137</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">432816.3372</scalar>
               </property>
               <property dictRef="am:density">
                  <scalar dataType="xsd:double">1.0091</scalar>
               </property>
               <property dictRef="cc:elapsedtime">
                  <scalar dataType="xsd:double" units="si:s">24437.63</scalar>
               </property>
               <property dictRef="am:elapsedstep">
                  <scalar dataType="xsd:double" units="nonsi:milliseconds">1.22</scalar>
               </property>
               <property dictRef="am:nsperday">
                  <scalar dataType="xsd:double">141.42</scalar>
               </property>
               <property dictRef="am:secondsperns">
                  <scalar dataType="xsd:double">610.94</scalar>
               </property>
               <property dictRef="cc:wallTime">
                  <scalar dataType="xsd:integer" units="si:s">24440</scalar>
               </property>
               <property dictRef="cc:cpuTime">
                  <scalar dataType="xsd:double" units="si:s">24438.90</scalar>
               </property>
            </propertyList>
            <molecule id="finalization">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">82.57140740308913</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">82.57140740311576</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">82.5714074031261</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">109.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">109.47</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="11.99951644"
                        xFract="0.29879951"
                        y3="3.20444393"
                        yFract="0.18091812"
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                        id="a2241"
                        x3="18.87405966"
                        xFract="0.4586441"
                        y3="27.98475053"
                        yFract="0.46971509"
                        z3="14.86469247"
                        zFract="0.22048134"/>
                  <atom elementType="H"
                        id="a2242"
                        x3="20.6390792"
                        xFract="0.4845539"
                        y3="28.17728394"
                        yFract="0.475898"
                        z3="15.36490842"
                        zFract="0.22790082"/>
                  <atom elementType="H"
                        id="a2243"
                        x3="19.88682722"
                        xFract="0.47053411"
                        y3="29.1939149"
                        yFract="0.47969452"
                        z3="14.11596996"
                        zFract="0.20937588"/>
                  <atom elementType="H"
                        id="a2244"
                        x3="15.83236316"
                        xFract="0.45092308"
                        y3="33.41959294"
                        yFract="0.54537294"
                        z3="15.65286347"
                        zFract="0.23217193"/>
               </atomArray>
               <bondArray/>
               <formula concise="C754H1068N184O235SZn2">
                  <atomArray count="754 1068 184 235 1 2" elementType="C H N O S Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">15556.042600000243</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
