| 138 | |
| Lattice="35.0 0.0 0.0 0.0 35.0 0.0 0.0 0.0 35.0" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_charge=-2 energy=-104085.77232994497 free_energy=-104085.77232994497 pbc="F F F" | |
| N -7.82062141 0.53668756 2.17203556 -0.51138657 -0.55347144 -0.89579709 -0.54243941 -0.39623951 -0.72218547 -0.83798888 | |
| C -7.53733038 1.23704313 0.94073757 0.63827001 0.58773942 -1.16512937 1.76639035 -0.43160156 -1.97610570 -0.19719220 | |
| C -6.14561831 0.77664106 0.24928274 0.19230836 -0.02692168 0.21247890 -0.59587491 -1.89942241 -0.18499071 0.69753534 | |
| O -5.99518586 -0.45933230 0.01440811 -0.96905900 -0.09439105 0.65456188 -0.32807862 3.20224958 0.21233634 -0.71289811 | |
| H -7.05755282 0.74053353 2.77152783 -0.05158852 -0.04390654 0.21424186 0.66733237 0.35713950 1.00365623 0.33821889 | |
| H -6.26970231 -1.99017835 0.55389906 0.05747124 -0.16217417 -0.24734768 0.68280311 -0.59113668 0.03734502 0.52493684 | |
| H -7.60734392 -0.42336439 1.98205923 0.09377665 0.24845463 -0.20912016 -0.16321444 -0.97960703 0.16662639 0.37761924 | |
| H -8.22070082 0.91871443 0.08383685 0.15392887 -0.03279991 0.03229417 0.22401855 0.84699563 1.42732871 0.12847961 | |
| H -7.52708220 2.30054257 1.19159039 0.35015982 -0.06364084 0.00144429 -0.24593397 0.00991492 -0.75467235 0.11490188 | |
| N -5.29686303 1.75585756 -0.16697097 -0.35234301 -0.29457157 -1.27483221 -1.32912998 -1.12681356 1.36127674 -0.59128297 | |
| C -3.93200611 1.51314256 -0.60343481 -0.34373262 -1.16906478 -0.91520719 -0.51036790 0.58567502 0.37122546 0.01667815 | |
| C -3.03545808 2.18896695 0.44738279 0.01347395 0.00809668 0.35262973 2.12186592 0.66889246 0.57074986 0.68621147 | |
| O -3.31538453 3.32527466 0.87815105 -0.97006752 -0.21031115 -0.06869850 0.06145137 -1.70899001 -0.50957497 -0.66588784 | |
| C -3.81368029 2.18411571 -1.97613848 1.06445020 0.00288605 0.81641344 0.47578062 1.27266482 -0.54297165 -0.29990142 | |
| C -2.62263988 1.68359615 -2.75246612 0.10669266 -1.26558507 1.83184295 -1.17504928 -0.31686690 -0.24897573 0.07385318 | |
| C -2.84719453 0.71790886 -3.76097306 0.59393045 0.16720340 -0.00465857 -0.08752313 0.20868618 0.92029345 -0.09967161 | |
| C -1.35351890 1.99707647 -2.40071547 0.33632671 0.52111353 0.16111058 2.35737808 0.20221218 -0.29884461 -0.15424290 | |
| C -1.84822008 -0.07146355 -4.21805685 0.51765089 1.60238638 -0.05402220 2.41083074 0.25180772 0.59928875 -0.33545411 | |
| C -0.23158157 1.34241118 -3.04099033 -0.64507381 -0.25246914 0.85316970 -2.14526048 -0.22108000 1.59502021 -0.28177223 | |
| C -0.50538991 0.19319482 -3.73753089 -0.32921472 0.20894559 1.14384476 -1.87232550 0.60384971 -1.26464961 0.45188374 | |
| O 0.53476278 -0.56509514 -4.09729208 0.68114087 0.28470970 0.23606808 1.05939295 -2.06375380 -0.62116418 -0.66493725 | |
| H -5.38672979 2.56609126 0.42134189 -0.15108393 0.09370551 -0.12729983 0.11372550 0.64899683 -0.17101413 0.37361198 | |
| H -3.77829590 0.43850903 -0.62506984 0.20623803 -0.13444830 0.06699700 0.05767354 -0.01767294 -0.29617232 0.12827948 | |
| H -4.74300980 2.02927304 -2.53715014 -0.06940373 0.29485211 -0.11341463 0.26275855 -0.23819764 0.24187088 0.12998077 | |
| H -3.73517412 3.30207696 -1.87414814 0.27963120 -0.10672291 -0.01338980 -0.09746313 -1.02464061 0.31490857 0.12465052 | |
| H -3.84764998 0.51473348 -4.05608258 0.08191830 -0.13816717 0.19065315 -0.68718117 -0.04326325 -0.20378336 0.11331973 | |
| H -1.11674028 2.72148053 -1.59904608 -0.05988344 -0.04388566 0.03849556 -0.33614346 -0.32597156 -0.65563201 0.14337260 | |
| H -2.01345833 -0.88330276 -4.90325474 0.00426853 -0.07756480 -0.07695734 -0.09965748 -0.23866637 -0.21001651 0.14268560 | |
| H 0.75200648 1.52151885 -2.68130266 0.06792665 -0.01630406 0.09752120 0.71201806 0.23086200 0.06226117 0.16777280 | |
| H 0.31603584 -1.49846432 -4.32439376 -0.09056783 0.13584342 -0.41582481 -0.02172679 1.31683866 0.28607171 0.44605088 | |
| N -1.86696361 1.50732566 0.76287389 -0.10914655 -0.57006629 -0.44834977 -1.44213879 0.15966728 -0.59224586 -0.62161396 | |
| C -0.78536891 2.07557327 1.62923400 1.42201423 0.09981580 -0.74875783 -1.65226943 -0.08142143 -1.56649433 0.06500648 | |
| C 0.36523435 2.47765202 0.63711949 -0.41403840 1.25200126 -0.06600262 -1.79469759 -0.30301607 1.77917590 0.66706832 | |
| O 0.93763261 1.60615491 0.02037635 0.04654162 -0.97597861 0.84370672 0.64866249 -0.42562017 -0.50188347 -0.66635119 | |
| C -0.40462018 1.17499525 2.77997714 0.19750827 0.01781887 0.48911808 0.44447033 -0.46215831 -0.26712457 -0.57186380 | |
| C 0.76231901 1.91428355 3.37031481 -0.33846887 -0.71185291 0.71842002 0.69864417 1.23781990 -1.17801988 0.99587195 | |
| O 0.61050963 3.14321794 3.55786119 0.24965631 0.27556050 0.65384152 0.05296818 -0.41209265 0.74806437 -0.78894033 | |
| O 1.89537972 1.38002352 3.24742626 -0.34613752 0.37489747 0.59430647 0.30907905 -0.33426337 0.75559236 -0.80675700 | |
| H -1.71344791 0.65011304 0.22411601 0.27154245 -0.13437229 0.03393663 0.17774601 0.54876255 0.58078118 0.36698260 | |
| H -1.34571075 2.86626814 2.11560222 0.44783840 0.02296921 0.06811817 0.74498774 0.69293150 -0.38207321 0.14249808 | |
| H -1.25906678 1.16522943 3.41505535 0.04297461 -0.00779511 -0.01244706 -0.55477324 -0.22459613 0.71090346 0.16295338 | |
| H -0.11497684 0.15859219 2.50749343 -0.20123423 0.00033403 0.24993787 -0.13632075 -0.12701554 -0.17213109 0.15167183 | |
| N 0.53970571 3.78660487 0.45828367 1.00854829 0.20018320 -0.25092314 1.88877856 0.42213625 -1.01659242 -0.28861860 | |
| C 1.69844663 4.20410548 -0.39965295 0.33072500 -0.54580466 1.04575762 0.18255930 0.92647222 1.02457660 -0.09539136 | |
| C 3.13810436 3.87796596 0.07084145 0.02058161 0.31331026 -0.72292845 -0.72532114 0.32139985 0.00494029 0.72148440 | |
| O 4.04142377 3.78642629 -0.74458147 0.31255090 0.13637771 -1.19318502 -0.38057056 -0.08544046 0.17325163 -0.64122951 | |
| C 1.52893756 5.77660022 -0.37764414 -0.40445173 -0.36141440 1.14918126 0.94648408 -2.26492919 0.79516036 -0.22051934 | |
| C 0.98572059 6.03095881 0.97673199 0.08762432 -1.22311660 0.50137797 -0.96342314 1.19120610 1.60704932 -0.24905564 | |
| C 0.06859464 4.84890344 1.31661567 0.39152357 0.32889195 -1.13490855 -0.03630988 0.74144599 1.05317151 -0.09079029 | |
| H 1.63078571 3.70090126 -1.33987735 0.25460221 0.05624312 -0.09073737 -0.24997618 0.09288426 -0.70612211 0.13367505 | |
| H 2.38758062 6.33823216 -0.68355279 -0.01753435 -0.19240006 -0.09184145 0.42199938 0.11193814 -0.07784413 0.12972419 | |
| H 0.70948604 5.94813752 -0.95657817 -0.08773126 -0.11338261 0.04851427 -1.84645971 0.72846405 -2.43303071 0.11528187 | |
| H 1.71683488 6.10933071 1.76332881 0.09752453 0.04869298 0.35849070 0.66900992 -0.10141457 0.05760042 0.09440148 | |
| H 0.43506740 6.99440967 1.08155271 0.54393187 -0.01449292 0.05226996 0.22906586 -0.55894855 -0.41425941 0.09184687 | |
| H 0.25295523 4.63383247 2.37820840 0.10413386 0.35847918 0.09157131 -0.42052851 -0.33899025 -0.44268873 0.13390337 | |
| H -1.00984619 5.05237854 1.21202951 0.29072226 0.19786042 0.15521503 0.42815875 -0.24505737 -0.23183190 0.08998795 | |
| N 3.34639323 3.85432268 1.40364202 0.64781699 0.88972346 -0.32735475 1.07648072 -0.29263014 0.48295097 -0.60179279 | |
| C 4.63738213 3.39708051 1.91115310 -0.79075874 0.80448837 1.55907630 0.15390618 0.43320415 0.21146840 -0.03237776 | |
| C 5.08098800 2.09474639 1.34079888 -0.49771696 -0.54568694 -0.80992680 -0.13347909 -2.57573320 -0.65864120 0.72501205 | |
| O 6.22643551 1.88280673 0.96828353 -1.07071401 1.15194336 0.72651644 -0.61348154 0.53926654 0.30182042 -0.65828879 | |
| C 4.64393560 3.24213796 3.46146136 0.32504377 0.42852078 -0.12099618 0.59550125 -0.56322892 -1.12807440 -0.22190735 | |
| C 5.87390460 2.35392618 3.83549989 -0.55157122 0.51666348 -1.13177901 0.74323440 2.00165568 -1.23244046 -0.53434662 | |
| C 6.03228741 2.02010811 5.25089426 -0.21832852 1.03268474 0.76584498 0.19971513 -2.67608893 1.31156785 0.90715996 | |
| O 5.83124374 0.68136503 5.49018647 -0.68893085 0.20534823 0.16382211 0.27496882 1.02250158 -0.22887026 -0.62845417 | |
| O 6.40256107 2.67954448 6.16922926 -0.37227108 -0.30895355 -1.31077915 0.28217868 1.58283981 0.28191271 -0.62417076 | |
| H 2.60480516 3.83401398 2.07054932 0.04155451 0.31425105 -0.12213072 -0.77091241 -0.19554220 0.08057788 0.39974195 | |
| H 5.45348955 4.02739205 1.59261373 0.12082338 -0.04315082 0.10623270 0.00081399 0.76015780 -0.05139859 0.12378636 | |
| H 4.69200649 4.20400489 3.92138937 0.08795263 -0.08299241 0.10103922 0.36536934 0.71239025 0.36493753 0.11675990 | |
| H 3.67635668 2.85262704 3.74934306 0.01347354 -0.19968878 0.16347729 -0.01625444 -0.63417670 0.17786754 0.13622569 | |
| H 5.89857467 1.40361572 3.30542591 -0.16461208 0.20129300 -0.07532637 -0.03081976 0.59021179 -0.19351089 0.19101537 | |
| H 6.83019864 2.90270900 3.52942564 -0.03726919 -0.11057753 -0.16727544 -1.30237126 -0.57929583 0.32709454 0.15990302 | |
| N 4.15376590 1.05733395 1.43143628 0.01167193 -0.24007114 -0.84497072 -0.40318795 0.94497150 0.73648686 -0.62526774 | |
| C 4.60864418 -0.25210284 1.88708632 -0.27681700 -0.13713531 0.58927333 -0.20999839 0.52665086 -1.55977221 -0.13298810 | |
| C 4.37918833 -1.35804970 0.85651897 0.33841389 -0.57914657 0.50725404 1.59464278 -0.00929699 1.15654630 0.71591110 | |
| O 5.11695088 -2.31870146 0.81177637 0.31043547 0.09025078 -0.15538259 0.47557115 -0.83665128 0.02324280 -0.67345627 | |
| C 3.98717923 -0.73826770 3.16021841 0.18634108 1.12799554 -0.14785087 0.34818766 0.20710757 0.21538835 0.17438751 | |
| O 2.58866735 -1.04468136 3.01928167 -0.41642165 -0.65995485 -0.65498144 0.57059500 -1.59150758 0.90478827 -0.65064943 | |
| C 4.11872859 0.23936438 4.34811197 -0.63615269 0.07960023 0.06958418 0.62644039 -1.16272263 -0.17064217 -0.84710737 | |
| H 3.20542029 1.32710837 1.75341650 -0.02533753 -0.17110516 0.13407026 0.88433670 -0.12433086 -0.03497818 0.40148619 | |
| H 5.67716105 -0.17978983 1.98609681 -0.01566300 -0.10804584 0.16354066 0.42766148 -0.02617986 0.28959290 0.14815886 | |
| H 4.56629199 -1.66738571 3.28514226 -0.01759129 0.01283927 -0.14251555 -0.50426805 0.40437703 0.49092121 0.11989085 | |
| H 2.23811435 -0.14127079 3.16578294 0.29622503 0.18801203 -0.13965374 -0.13402462 1.12067701 -0.26778818 0.55360173 | |
| H 5.09688091 0.46647997 4.83062884 0.41425552 -0.14312017 0.03792654 -0.86876811 -0.72509228 0.25492229 0.62496008 | |
| H 3.49502749 -0.23880003 5.09537374 0.04285523 0.12740022 -0.06825999 -0.32459756 -0.36589346 0.20245245 0.14526989 | |
| H 3.48211333 1.08615204 4.13833680 -0.39097325 -0.08747218 0.23101617 -0.37341785 0.23048965 -0.42431687 0.19902517 | |
| N 3.24553672 -1.24722219 0.22407419 0.40402399 -0.67908340 0.04240953 -2.90112654 2.05247372 -1.50273225 -0.55959833 | |
| C 2.67442141 -2.18837168 -0.69570712 -0.88210940 0.87001939 0.07452859 0.83637410 -1.86370214 -0.11427063 -0.24124852 | |
| C 1.81197852 -3.29222691 -0.05968103 0.15205590 -0.41576336 0.04366031 0.19254749 1.12955480 1.45428645 0.74111694 | |
| O 1.62420081 -4.34147004 -0.61800954 0.12809970 -1.20541203 -0.74489320 -0.57737292 -1.28690497 -1.14850736 -0.69357830 | |
| H 2.87120246 -0.29630608 0.22272241 0.11434861 0.15268014 0.15199224 -0.10284931 -0.57160338 0.09917176 0.36685682 | |
| H 2.10548942 -1.79089836 -1.53506298 0.07741335 -0.12700731 0.18744559 0.26169201 0.56603585 0.26767474 0.13615532 | |
| H 3.53014218 -2.76570977 -1.07251440 0.00704564 0.11368949 -0.07975526 -0.28209231 0.12315847 -0.36726925 0.14763952 | |
| N 1.30846184 -3.01290872 1.17070949 0.77643204 0.57639618 0.42670454 0.42011221 0.97415110 -0.43391561 -0.62144109 | |
| C 0.71486234 -3.99905428 2.05576994 -0.74474091 0.32830257 -0.40956683 -0.11941823 2.14906096 -0.65448577 -0.15269826 | |
| C -0.82249908 -3.91124321 1.72679898 0.47509932 0.93403750 0.81123901 1.32217250 -2.66330492 -0.63074511 0.76940990 | |
| O -1.55773572 -3.02641718 2.02129796 -0.84501374 -0.43369329 0.32405466 -0.58709376 2.38741330 1.21812452 -0.66776322 | |
| C 1.25276481 -3.61031652 3.46961626 0.11592588 -0.85184380 0.32578501 0.33169317 -0.10498219 -2.39610697 0.32874370 | |
| O 2.60696944 -3.20187025 3.39563731 0.49891748 -0.37111889 -0.42425190 -0.83304167 -1.79596993 0.90859135 -0.72983924 | |
| C 0.92943210 -4.73778133 4.35832209 0.27005317 -0.72801679 1.37339203 -0.78191824 0.34099089 1.55063481 -0.58258051 | |
| H 1.83160407 -2.31532914 1.69906792 0.14887049 0.20514363 -0.04512648 -0.19405957 -0.05110565 -0.34150405 0.38172909 | |
| H 1.12459300 -4.93135653 1.78682828 -0.07731407 -0.17334645 -0.17841750 0.16515103 -1.40495363 -0.30867427 0.13005947 | |
| H 0.65810128 -2.78377856 3.73929389 0.09161074 -0.08038274 0.18800605 -0.37495468 1.25485490 0.55782341 0.04209957 | |
| H 2.69712920 -2.16142140 3.28280800 -0.07429405 -0.05941528 -0.03057773 -0.93184491 1.03137780 -0.60943302 0.62414745 | |
| H -0.16710683 -4.87205450 4.30735601 0.05084475 -0.14062566 -0.09495288 0.39506042 -0.05989479 0.35391838 0.14147360 | |
| H 1.22796523 -4.35094647 5.34637829 -0.01910852 0.16671439 0.08874509 -0.14377303 -0.96594087 0.00930527 0.14195934 | |
| H 1.37793907 -5.67701574 4.07972149 -0.15668120 -0.27594767 0.09476373 0.53789539 -0.19769437 0.10604987 0.15049102 | |
| N -1.29475754 -4.98589497 0.99105803 0.07428449 0.96115884 0.15547057 2.61169955 -1.13468780 -1.37941065 -0.65490726 | |
| C -2.52101416 -4.88150986 0.21617803 0.45052685 -0.22423565 -0.73694609 0.48027010 0.98671171 -0.07571032 0.02850170 | |
| C -3.67723797 -5.19829432 1.09491907 -0.35096476 0.11476425 0.10301197 -1.29938675 0.91890881 1.51999746 0.71577691 | |
| O -4.43509524 -6.12200302 0.88932587 -1.26751161 0.83919483 0.03277626 -0.20618949 -0.69646240 -0.41569817 -0.63665936 | |
| C -2.48253458 -5.69009400 -1.06496407 -0.88459915 0.06826010 -0.37440964 2.24373428 -2.48670625 1.10656832 -0.25249652 | |
| C -3.51759183 -5.52654614 -2.09053770 -0.63145512 -0.00641072 -0.46715527 -1.70169073 0.39446739 -1.70889164 -0.03559487 | |
| C -4.75062740 -5.00252341 -1.82587047 0.54219015 0.82187915 -0.93506657 0.24519887 -1.10422429 -2.14348822 -0.04721317 | |
| C -3.57231110 -5.98862264 -3.54669556 -0.17027326 -0.16610716 -0.09226327 0.04813967 0.55205729 1.14123895 -0.04678848 | |
| N -5.59314937 -5.16561263 -2.94966648 0.31087808 0.51897674 -0.20489659 1.53473638 -0.17303100 0.50769034 -0.49692070 | |
| C -4.90059814 -5.79304012 -3.96486622 -0.11006409 -0.07927211 -0.05367936 -0.77066120 0.41715742 0.35062509 0.31617437 | |
| C -2.61262740 -6.39582810 -4.50455954 0.52629791 -0.27710241 -0.35474037 0.34806807 -0.27005347 1.28243371 -0.12685414 | |
| C -5.37374584 -6.15996567 -5.24074630 0.10368035 0.01095826 0.20410290 0.32836797 0.78075006 0.62705840 -0.30101588 | |
| C -3.01950491 -6.71032910 -5.80103682 0.25520275 -0.70973009 0.97915365 -0.12764142 0.28998396 1.22131648 -0.16933243 | |
| C -4.40053762 -6.57743294 -6.09571445 -0.12550186 -1.40244057 -0.41915738 0.40774724 -1.35855296 -2.21639517 -0.07892164 | |
| H -0.52389993 -5.36251713 0.37385126 0.13133151 0.20000017 -0.17919496 -0.96362019 0.34095952 1.28501106 0.36491312 | |
| H -2.54741003 -3.85146213 -0.06946482 -0.20918755 0.21881113 -0.17588055 -0.60494809 0.93627946 -0.08248792 0.10489785 | |
| H -1.46548321 -5.54566270 -1.48400578 -0.13411883 -0.12437921 -0.01521058 -0.45590690 0.04893203 -0.04812602 0.10511561 | |
| H -2.46847976 -6.77675692 -0.69314612 -0.10674795 0.04049871 0.31239201 -0.09282630 1.17093191 -0.79410102 0.10977079 | |
| H -5.13486855 -4.56708439 -0.94929696 0.04902083 0.16621044 -0.22471323 -0.38389939 0.31658712 0.80737091 0.17023977 | |
| H -6.57043688 -5.06681580 -2.93652908 -0.02880312 -0.02316478 -0.02645038 -0.93834587 0.20669289 0.06235155 0.35171974 | |
| H -1.59850718 -6.50372145 -4.04642768 0.03396655 -0.18624832 -0.14700319 -0.64475702 -0.01645801 -1.22326437 0.11702328 | |
| H -6.39458105 -6.01098239 -5.61210785 -0.38799652 0.09976389 -0.03381158 0.42577915 -0.14496916 0.54701680 0.14730460 | |
| H -2.30269406 -7.07086570 -6.53589203 0.05169265 -0.03878362 -0.21472830 -0.25409986 0.09647850 0.10100404 0.12990922 | |
| H -4.73371895 -6.93873494 -7.09595505 0.03361506 -0.12376574 -0.28836548 0.37183396 0.51614029 0.69955217 0.10249217 | |
| N -3.91504216 -4.34270647 2.15858116 -0.65899522 -0.30857028 -0.19123349 0.06325373 -1.09870275 -0.98734300 -0.61131508 | |
| C -5.23468990 -4.21578534 2.71932060 -0.14936856 -0.42879191 -0.66546498 0.33286114 -0.29969253 -0.85089886 -0.20974470 | |
| C -5.87853877 -2.96238751 2.15974056 -0.15849475 0.65881964 -0.67624734 -0.72584802 0.86205858 -0.18099302 0.85329078 | |
| O -6.23363371 -2.03878569 2.87877726 -0.03673219 -0.44258492 0.18983125 0.08789561 -0.82797720 -0.86188495 -0.69705854 | |
| O -5.96381622 -2.90696348 0.80311111 0.38416004 0.12274340 -0.20255302 -0.46521152 0.08410283 1.50978731 -0.75558921 | |
| H -3.32083945 -3.55911896 2.32466411 0.12774424 -0.03859164 -0.24564725 0.59128875 0.29782922 -0.35056609 0.39693020 | |
| H -5.78507727 -5.13713222 2.57913870 -0.00784139 -0.17810949 0.16352595 -0.29969656 0.07933504 -0.56640406 0.15097276 | |
| H -5.12369374 -4.12982974 3.76005274 0.06889131 0.05471352 -0.05587146 -0.12919588 0.56098300 1.41716699 0.13071864 |