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0.04784729 0.12229236 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_multipoles=-2 energy=-104083.9288817441 free_energy=-104083.9288817441 pbc="F F F" N -6.04559632 -1.64297170 4.37501454 1.53845943 -0.39316901 0.98364905 -0.17231182 0.86590789 0.05142151 -0.63937772 C -6.19258290 -0.53054465 3.31241496 0.86465515 -0.22822443 0.45835082 0.86354980 -1.10670648 0.16850897 -0.27842569 C -5.39808503 -1.15022243 2.10770361 0.00955491 -0.33594938 -0.36497027 -0.81321881 1.02326501 -0.54857238 0.77639159 O -4.70478343 -2.11886187 2.30317993 -0.75649957 -1.69886249 -0.39974396 0.01796060 -0.26620106 0.04175956 -0.65714882 H -5.26983018 -1.40771661 5.00956587 0.19347308 -0.04773226 0.11569151 -0.12031497 -0.14638369 -0.09173374 0.41006848 H -5.75338357 -2.49705165 3.88109314 0.23728462 -0.06417111 -0.04923346 0.06841761 -0.10348611 0.14684308 0.44445389 H -6.88367715 -1.82320872 4.92381266 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0.15571535 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_multipoles=-2 energy=-104084.74583794318 free_energy=-104084.74583794318 pbc="F F F" N -4.16121859 -1.73722457 4.38155647 -0.07257747 -1.85458408 1.07550732 -1.72896078 0.34832736 0.06022533 -0.68593688 C -5.55478831 -1.82100253 3.75688331 0.01606135 -0.40926309 0.99621792 -0.14099941 1.67243765 0.31726403 -0.31343007 C -5.32580479 -1.94342214 2.23325549 -1.02112879 0.43283534 0.11042486 0.82381644 0.11780824 -0.27913192 0.74882766 O -5.25552801 -3.03766955 1.72310321 -0.02357977 0.58153640 -0.68007024 -0.18422226 0.11326213 -0.44707973 -0.63365269 H -3.78007217 -0.82417206 4.37632001 -0.25042189 -0.01122171 -0.10838233 0.38599723 1.18793090 0.04466508 0.38188082 H -3.68148738 -2.42550150 3.80975300 -0.07951533 -0.31662225 -0.01522654 1.12121346 -0.21626436 -0.09280565 0.47744697 H -4.17869987 -2.19609741 5.30141302 0.06171441 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104085.34753614498 free_energy=-104085.34753614498 pbc="F F F" N -4.22260428 -1.74146772 4.64867365 -0.48514978 -0.19572875 0.48665606 0.14781049 -0.15101521 0.70950080 -0.65529140 C -5.45353899 -1.86799974 3.80009073 0.20473968 0.19840500 -0.48079583 0.23600832 0.94272565 -0.44918784 -0.30165264 C -5.20264335 -1.63616509 2.27943383 0.52685502 0.72887894 -0.25608158 0.44200608 -0.23901006 0.48723253 0.72266919 O -5.38452975 -2.60214240 1.58104390 -0.25397330 1.95490831 -0.86296971 0.04673586 -0.24073474 -0.81668295 -0.62972013 H -4.18506606 -0.87985024 5.22656018 0.34828861 -0.01533349 0.46924384 0.18738644 -0.70565748 -0.60058751 0.40251700 H -3.37083084 -1.83829799 4.09834312 0.27501452 0.20815013 0.11792170 0.06680280 0.23183652 -0.22673157 0.40530750 H -4.16590647 -2.60111170 5.25340617 -0.04492095 -0.10278878 -0.04901326 0.03683713 0.04828339 0.03034169 0.45340240 H 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-0.13489278 -0.16951756 0.13772482 0.08143064 0.62263840 -0.38745013 0.18142410 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_multipoles=-2 energy=-104085.92612164913 free_energy=-104085.92612164913 pbc="F F F" N -5.13145613 -1.51548875 4.72013665 -2.46534896 0.73001497 0.01012692 1.84950418 0.80616191 0.53576230 -0.83392447 C -5.55805177 -1.92457882 3.41180021 -0.32528902 -0.90465444 -0.34858988 -1.65952614 -1.33559816 -2.13878450 -0.15754947 C -4.80582770 -1.58109045 2.10832882 -0.41652535 0.43893435 1.03513851 -0.26118670 0.96135688 -0.29571275 0.67705845 O -4.87775431 -2.22038131 1.05341334 1.23152193 -1.16974835 1.55816470 0.06032331 -0.24281171 1.81254021 -0.62044007 H -5.04822485 -0.49636677 4.81022442 0.01662607 -0.00430024 0.05528431 -0.65321192 -0.38242303 -0.04809256 0.33279791 H -4.12385383 -1.75433499 4.75606236 0.06411691 0.12819659 0.03846276 -0.60035708 -0.14504950 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104086.1667000775 free_energy=-104086.1667000775 pbc="F F F" N -5.91546077 -1.32659219 4.85313221 -1.77696970 0.43406235 -0.18235455 1.22795626 -0.46522569 -0.49895185 -0.90388925 C -5.60208465 -2.06269384 3.56512459 0.76488155 1.18944124 1.59485230 1.26474158 0.15449811 0.02190964 -0.15513631 C -4.56190205 -1.57879110 2.43179289 0.05007578 0.30073508 -0.21182511 -1.26562993 1.65844947 0.07094593 0.67420747 O -4.37865695 -2.30240041 1.47824124 2.36805409 0.21892030 0.99230827 0.34137989 -0.45809588 0.58597568 -0.61103432 H -6.48711406 -0.53148234 4.60610605 -0.37595009 -0.20851670 0.01286840 0.27815104 0.17208559 0.39400927 0.36148379 H -5.10800467 -1.05382750 5.46745535 -0.39210109 -0.13481107 0.16821202 -1.10443319 -0.32155732 -1.35121840 0.36275965 H -4.06158313 -4.36559223 5.78935706 -0.58360008 0.21848400 0.66291414 -0.13277584 -0.78428191 -0.93840902 0.47699035 H 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104085.25894829236 free_energy=-104085.25894829236 pbc="F F F" N -6.95705130 -0.39379461 3.93665356 0.60871004 0.31912370 -1.02341577 0.58265912 -0.84486387 0.91605579 -0.95258215 C -5.66823053 -0.89822614 4.38988659 -0.06087156 -0.07810225 0.68766785 -0.49698798 0.82451347 0.76915097 -0.14592057 C -4.52024187 -0.95114040 3.39763889 -1.21906081 -0.51767589 -0.75558425 -0.44963372 0.58532130 -2.00662945 0.72746315 O -3.69392711 -1.78682736 3.61998853 -0.51729182 2.12846600 1.62070411 1.59927401 -1.01686764 0.16711717 -0.63854921 H -7.46776322 -0.95977531 3.33885348 0.00062906 0.19899850 -0.09965956 -0.79565561 -0.96954291 -1.13473645 0.38609074 H -7.25425915 0.54263848 3.93604950 0.13787326 0.23289441 -0.03855965 0.38325714 0.94249305 0.22346164 0.39940128 H -3.73569137 -4.14524923 4.27664669 -0.27298321 0.46502765 0.27328649 1.05317513 -2.73482221 -0.96615518 0.47528282 H 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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_multipoles=-2 energy=-104084.4271056588 free_energy=-104084.4271056588 pbc="F F F" N -6.95417034 0.04429431 3.47541518 -0.89398869 -0.69073517 1.05559437 1.17269778 0.20786446 2.78299027 -0.79433253 C -5.97959081 -1.11813231 3.73603138 0.63367884 -0.56022434 -0.29782386 -2.11910402 -1.34867132 0.62698244 -0.22431057 C -4.55245171 -0.85477259 3.37606801 -0.46653607 0.77424359 -0.33770914 -0.05727240 0.41727865 -0.97870869 0.71411316 O -3.56344724 -1.36984381 3.88644655 -0.45493126 -1.11331289 -1.20423806 -0.97858479 0.21887335 -0.38782415 -0.63049404 H -7.65293898 -0.21048229 4.18981204 0.10394115 0.16523516 0.03394939 -0.42675737 0.36942241 -0.94368113 0.32981524 H -6.50559632 0.81985949 4.05283061 0.27421870 -0.12407505 0.01562356 -0.46478971 -0.63460096 -1.33009334 0.32663552 H -3.98800891 -3.16594113 2.89273391 0.25115900 -0.32345059 -0.02671280 1.49548346 -3.07707591 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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_multipoles=-2 energy=-104085.58487384977 free_energy=-104085.58487384977 pbc="F F F" N -6.81371984 -0.32445141 4.44424930 1.59774261 0.66757069 -0.99608788 -0.17824115 0.09945417 0.35231720 -0.87296942 C -6.47904023 -1.51486582 3.66618438 -1.01991377 0.57172992 0.16086690 -0.72536165 -0.60246954 0.17687001 -0.18959957 C -5.41310495 -1.19923946 2.64918217 0.16832800 -0.07899308 -0.60476976 -0.23564988 0.22579489 -0.19498585 0.73861260 O -5.14300453 -2.02320927 1.80534715 -0.40464976 -0.58498397 -1.32641119 0.95142581 -1.20907703 -0.44270182 -0.66379939 H -7.79534048 -0.27443790 4.55997227 0.34514506 0.04777227 0.03447048 -1.00418329 0.27332875 0.02239948 0.35245375 H -6.45943726 -0.39620192 5.37709788 -0.02279568 -0.11740505 0.15070877 0.40559286 0.03525871 0.41825373 0.34908055 H -3.54838741 -2.90107595 2.94320229 0.32281176 -0.65377108 0.25930212 0.13456484 -1.16404849 0.25911383 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0.0 35.0" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104085.56302511459 free_energy=-104085.56302511459 pbc="F F F" N -6.95669221 0.17007667 4.91227877 -0.33245657 1.35887271 0.03500972 -1.08043527 -1.00231020 0.83465304 -0.83439328 C -6.90781268 -0.98463057 3.97132764 -0.30011288 0.01187264 0.74353481 1.59896089 -0.96858215 1.00348086 -0.17554924 C -5.92022733 -0.84944791 2.86819168 0.21736486 -0.42675271 -0.30558423 1.14786289 -0.46345380 -1.19890098 0.73081165 O -5.76786986 -1.80139328 2.09961364 -1.83847443 -0.30567500 0.16325180 -0.15558880 0.19976919 0.13374315 -0.69115881 H -7.60568783 -0.09258349 5.69903500 0.12277480 0.13584508 -0.06296151 0.81937998 0.48100603 -1.17027914 0.34442455 H -6.04682053 0.23248310 5.37314916 0.22878723 -0.02154328 0.15219287 -0.20977380 -0.05592370 -0.14840032 0.34353816 H -4.86615151 -3.33532792 2.44003446 -0.57018435 0.22221620 -0.10174757 -1.35892318 1.05778529 -0.06592490 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-3.23523648 -6.08762640 4.32350850 -0.12349549 -0.00105241 -0.02160989 -0.31030348 0.04414638 0.24489815 0.14602111 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_multipoles=-2 energy=-104085.67221376998 free_energy=-104085.67221376998 pbc="F F F" N -6.99863633 0.60925222 4.93462469 -1.16665025 -1.18201625 1.26706791 -0.39612051 -0.33701436 0.14209239 -0.91146124 C -6.94331777 -0.71338515 4.23713639 -0.22507736 0.62775650 -0.35380958 -0.27443529 0.83061507 -0.13569820 -0.15671576 C -6.00468817 -0.71753784 3.05737220 -0.62326254 -0.03390907 0.96139111 0.32572170 1.20515653 -0.68087033 0.73849873 O -5.88463036 -1.75160679 2.42814007 -0.01173311 0.15903633 0.83241893 0.29375009 -0.57515115 -0.33724078 -0.68347911 H -7.69078479 1.20866801 4.51136142 -0.09999670 -0.04897207 -0.23717337 -0.02238299 0.01890974 0.10524477 0.36173828 H -7.10663944 0.65093707 5.96114966 -0.01854650 0.19017426 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0.45901845 -0.09208735 0.39721079 0.15675070 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_multipoles=-2 energy=-104085.88202964271 free_energy=-104085.88202964271 pbc="F F F" N -6.54374022 0.02918997 5.97865272 0.36667439 -0.42549009 -0.22610904 -1.33362636 -0.41822557 -0.93782072 -0.88270494 C -7.05036529 -0.94363202 4.92919795 0.52357007 0.40672117 0.26631984 0.13429342 1.48393960 0.09525197 -0.17026394 C -6.63187204 -0.62005306 3.45367288 0.34464347 -0.87477640 0.71265640 1.59252938 -2.07203575 0.45473463 0.66596500 O -7.25600847 -1.26509045 2.61093890 0.73082744 -0.90722530 0.63393750 0.63471194 0.64667785 -0.21287616 -0.63219235 H -7.19601426 -0.01962832 6.75230805 0.24734792 -0.31867747 -0.19085888 0.18602905 0.16316009 0.00087382 0.35274463 H -5.64452838 -0.21038936 6.34329027 0.03240960 0.10852443 0.16239447 0.50844925 -0.48162599 -0.02823678 0.36292214 H -5.46846910 -2.54336570 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104085.77857175963 free_energy=-104085.77857175963 pbc="F F F" N -6.24682992 -0.10920509 5.92723082 1.32717587 0.39135822 0.49774974 0.47843405 1.94174622 -0.49820080 -0.86277773 C -6.99079074 -0.89427004 4.99687022 -0.07789530 -0.38795654 -0.02343411 0.43120512 -2.75049189 -0.87495269 -0.14979664 C -6.43815464 -0.76207389 3.60349145 1.28920581 -0.74640800 -0.27387678 -1.96808555 -2.39940289 -0.03739510 0.76111983 O -6.63967876 -1.65179938 2.76138043 1.69470342 -0.84911693 0.56265201 -1.44910089 0.31979938 0.03691570 -0.72122032 H -6.44733819 -0.32907633 6.85547253 0.14582604 -0.02861142 0.22297535 -0.45203444 -0.33276153 1.53862836 0.36448054 H -5.24784696 -0.28402255 5.79389580 0.05962720 -0.17574198 -0.19167400 -0.40029452 -0.08447070 -0.03339211 0.37573353 H -5.77523844 -2.70726033 2.78063214 -0.16928531 0.06869919 0.18351859 -1.46363451 1.75942986 0.10711848 0.56462608 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0.22673355 -0.19511576 0.78141576 -0.14662570 0.45818632 0.16944258 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_multipoles=-2 energy=-104086.41174514861 free_energy=-104086.41174514861 pbc="F F F" N -6.07665928 -0.93263685 6.23473335 -0.95189634 -0.64043883 -1.47981508 1.39682321 -0.54070988 1.04644287 -0.89555897 C -7.00372229 -0.93594532 5.12963038 0.67575561 -0.09418881 -0.17278137 0.37899509 -1.33390149 -1.52007037 -0.15975993 C -6.32389279 -0.99908446 3.67899801 1.03588026 -1.18519524 -0.29144164 -2.35384078 -2.91496967 0.94909547 0.72295458 O -6.56785275 -1.95721868 2.92082074 0.71722915 -1.13114573 1.45716650 0.15003036 0.90225014 0.76332765 -0.68833611 H -6.56785002 -0.77511597 7.11684946 -0.03834652 0.15412071 -0.05328916 0.41068832 -0.18165111 -0.44850916 0.36302149 H -5.45381271 -1.77587547 6.31327713 -0.12065566 -0.00344481 -0.05520312 -1.08313595 1.15889521 -0.43419028 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104086.04742575914 free_energy=-104086.04742575914 pbc="F F F" N -6.02476744 -0.97057275 6.05227278 0.21778197 0.11968053 0.30786237 -1.37460321 0.02146168 0.16635630 -0.90461414 C -7.15516517 -1.11959507 5.03011404 -0.64500189 -1.08571347 0.05312595 1.26191926 0.82150133 0.27539001 -0.17880554 C -6.40304087 -1.25139244 3.69083040 0.87452470 0.53911706 0.07306519 0.74441531 2.67532273 1.15156409 0.73475134 O -6.60775791 -2.15132375 2.91676653 -2.40110689 0.75631617 -1.80010776 -0.92238953 -1.44148126 -1.58958197 -0.64057539 H -6.30893222 -1.17049484 7.02231851 0.05667136 -0.31925931 -0.21126704 0.16573410 -0.03468553 -0.98498990 0.35854945 H -5.24194776 -1.55683330 5.77221138 0.00574123 0.28687213 -0.00612911 -0.19615365 -0.18197745 0.22876085 0.41121512 H -5.64543789 -3.17920868 2.95150551 0.08058787 -0.21319237 0.27878130 0.86884916 -1.42864714 -0.16391852 0.55386429 H 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104086.16725958716 free_energy=-104086.16725958716 pbc="F F F" N -5.75572226 -1.94466109 5.69027563 0.45022598 -0.51954637 -1.22656847 -0.11226098 0.72331559 -1.27657440 -0.90420212 C -6.68745084 -2.00206419 4.53546837 -0.50001178 -0.28579648 0.34844504 -1.62565173 -1.05371302 1.77855842 -0.19759801 C -6.10654681 -1.64020499 3.22496001 1.24617959 -1.66117631 -0.59133245 0.40348401 2.65581453 1.55496764 0.73809191 O -6.29102304 -2.20388447 2.15603897 2.91672273 0.12185105 0.23104859 0.33646017 0.02097266 0.65404836 -0.62960930 H -6.29984755 -1.96742037 6.52132652 -0.02827126 0.19688480 -0.05613616 0.11263195 -0.34157095 0.69169144 0.36979307 H -5.06844060 -2.66002054 5.62675638 0.10376481 -0.21442751 0.02980666 0.39610254 -0.68422866 0.32450867 0.39019704 H -4.56403777 -3.31495296 2.47027265 0.12346182 0.14873492 -0.07675038 -2.80439745 0.08441957 -0.36239398 0.49675323 H 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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_multipoles=-2 energy=-104086.74710297427 free_energy=-104086.74710297427 pbc="F F F" N -5.75877648 -2.42587860 5.55966174 -0.37744679 0.93669118 -0.47442330 -0.37735373 0.67912277 0.21828997 -0.89961692 C -6.73506930 -2.33259346 4.47705205 -0.61055938 0.40095150 0.50194717 0.28514119 0.01837275 -0.56801259 -0.14252198 C -6.18854408 -1.66765489 3.19256751 -0.49071372 0.33263892 0.77708169 1.95699788 -1.75471191 -1.01283239 0.66301364 O -6.46027305 -2.21407716 2.10430256 -0.97290984 -0.16483521 -2.21702762 -0.20845766 0.96302399 1.03962440 -0.64456396 H -6.13291478 -2.41694701 6.49407746 0.14214033 0.01720469 0.12704564 -0.37101658 0.24178975 -0.14767676 0.35434373 H -5.24125155 -3.27759594 5.47308494 -0.06655572 0.02195967 0.25899388 0.56179407 -0.32161869 -0.21607229 0.41668939 H -4.67250883 -3.59834970 2.92161544 -0.06851246 0.28625118 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104086.64854381539 free_energy=-104086.64854381539 pbc="F F F" N -5.98899979 -1.96211085 5.52660852 -0.67188825 0.86729685 0.02120556 -1.24746607 0.06592028 -0.64139807 -0.87552799 C -6.81523188 -2.10866290 4.29880559 -0.46488409 0.01635863 0.33371949 -0.94160362 -0.43092908 -0.75552899 -0.20440937 C -6.10266199 -1.77580367 2.97401365 -1.33785985 -0.01585626 -0.89953175 0.61314475 0.89359759 3.08628747 0.69639135 O -6.61012767 -2.11513364 1.95052546 1.03529828 0.50344402 -0.00055980 -0.63002089 -0.51765278 -2.18863678 -0.61342403 H -6.68491734 -2.11684812 6.25239885 -0.06292829 0.19123294 -0.02968181 0.96616921 -0.16466092 0.40355256 0.35163321 H -5.21514302 -2.63710920 5.54618438 0.15575942 0.12613152 -0.27761969 -0.58722022 0.03653292 0.13301238 0.40799807 H -4.63677270 -3.95032182 2.95055383 0.43584404 0.10248844 0.13222847 -0.31384857 0.39494199 -0.14759916 0.47435689 H 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0.00448428 -0.47560845 0.18191641 -0.01899379 0.13906889 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_multipoles=-2 energy=-104086.06652090859 free_energy=-104086.06652090859 pbc="F F F" N -5.51670684 -1.60384472 6.48850512 0.83694859 -0.02758083 -0.61223023 0.15655049 0.09992193 -1.92552963 -0.86003842 C -5.80861013 -2.55486931 5.41978703 1.07766083 0.19471165 -0.10007772 -1.99342709 -1.32124165 -0.62669725 -0.21116124 C -5.74161780 -2.12323748 3.95027710 0.27193966 0.06325145 -0.24379491 1.02884051 -0.19784996 2.26883181 0.72515028 O -6.18839278 -2.94823289 3.17344294 0.15553001 -0.06641068 1.83721395 -0.17273274 0.41357841 -1.43665331 -0.65731727 H -5.82433870 -2.04583751 7.31761048 0.23756699 0.21100821 0.19096117 0.28328717 -0.09776497 1.10712983 0.36659004 H -4.51972082 -1.46180172 6.43516246 0.02590455 0.06864466 0.11432484 0.18719443 0.11763464 0.86640911 0.35217567 H -4.80194253 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104085.59481015867 free_energy=-104085.59481015867 pbc="F F F" N -5.08154214 -1.43106998 6.43041684 1.05471386 -0.35587195 -0.34141786 -0.98786966 -0.05240001 1.08009633 -0.87378253 C -5.70951433 -2.50793875 5.61946827 0.23083768 0.85460779 0.15241456 1.13333565 -0.14953314 -0.19005044 -0.15296473 C -5.59093321 -2.19760679 4.14104048 -0.08067626 0.19539187 0.99104923 -0.80247985 -0.31687351 -2.99779885 0.69733740 O -6.12621840 -2.83858634 3.16337713 -0.43601216 -0.26918579 0.90287306 0.58390681 0.94086437 3.12682383 -0.67349095 H -5.39605378 -1.47183861 7.39122235 -0.14669997 0.04087417 0.04755579 -0.68080676 0.01577783 -0.19558661 0.33888104 H -4.10665452 -1.47386594 6.61409162 0.19164956 -0.23465179 -0.10385125 1.18360253 -0.52053748 -0.83756113 0.35015136 H -4.85323836 -3.70275843 2.40824040 -0.26377522 0.29041830 -0.45758544 -0.26349008 0.24769653 0.21304937 0.51097127 H 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0.13999395 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_multipoles=-2 energy=-104086.17184117905 free_energy=-104086.17184117905 pbc="F F F" N -4.63825244 -2.00208620 6.27031977 -0.39053221 -0.67690249 0.62007776 -0.45635440 -0.34491871 -0.24785782 -0.92889691 C -6.06731760 -1.78922502 5.88124759 0.73506039 -0.19578266 -0.69064542 1.46998698 0.40918570 -1.62573928 -0.17978087 C -5.89016446 -1.70513260 4.33667592 -0.29935643 0.82683149 0.00243756 -0.98413246 0.14386916 -2.31427376 0.68687343 O -6.29239828 -2.56165863 3.50635170 -0.09773610 1.05259595 0.46168639 0.64801405 0.79947160 2.02498295 -0.65555380 H -4.46229477 -1.95073559 7.24978683 0.20877909 -0.12302837 0.15160552 0.10244870 -0.20502707 0.40361673 0.36991219 H -4.18889620 -2.83261410 5.81665625 0.25384840 -0.25594917 0.21694048 -0.41599581 0.88708173 0.73902529 0.42414273 H -4.77537111 -3.57298889 3.44889662 0.19697765 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104085.81030006468 free_energy=-104085.81030006468 pbc="F F F" N -4.68109505 -2.09112521 6.50030288 0.05114202 0.31395589 0.36144906 0.68594240 -1.54855988 1.10404164 -0.87563497 C -5.97202002 -1.86792885 5.88870368 -0.52903611 -0.13813748 -0.12960300 -1.66570910 -0.81283553 -2.00918504 -0.14010283 C -5.94590667 -1.54520533 4.35301609 -0.62792027 0.89031958 -0.04467764 1.38322275 1.06150402 1.28373622 0.71510791 O -6.23303194 -2.35210610 3.48656402 0.92002686 -0.31630137 -0.27972193 -0.05614754 -0.68487954 0.02892225 -0.64784512 H -4.87884601 -2.67612072 7.34644553 -0.16026497 -0.13314937 0.00409408 0.70362967 0.78866223 -1.00804928 0.34320974 H -3.94718042 -2.60771247 5.95144434 0.12860766 0.23473878 -0.26124475 -1.33337312 0.59366166 0.31974547 0.41765797 H -4.65702665 -3.53655204 3.21708903 0.61860978 0.10981358 0.17504699 -0.16528769 -0.14271648 -0.09554958 0.50378491 H 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104086.250292616 free_energy=-104086.250292616 pbc="F F F" N -5.41318065 -1.96858589 6.84040112 -0.34010523 0.07699294 -0.08026443 0.05678336 -0.19581074 -0.95249001 -0.84205314 C -6.40294477 -1.40811233 5.91536632 -0.35835650 0.62293974 -1.40973464 -1.59996829 -0.45335850 0.59462105 -0.20725360 C -5.81974485 -1.49739301 4.50210416 0.78706999 -1.64042597 0.48285285 -0.28143028 0.91596935 -0.00680197 0.74673386 O -5.86840952 -2.52722584 3.85643195 0.12355432 1.08710163 0.08672332 -0.22042494 -0.16468147 -0.17358097 -0.66712135 H -4.54130041 -1.57116798 6.54084445 0.10487651 0.07955094 -0.00377386 0.73466726 0.02771788 0.50361439 0.36101690 H -5.64105926 -1.64217544 7.74848188 -0.10234643 -0.07978022 -0.16961810 0.23980711 0.28276462 0.93559189 0.35989590 H -4.93641804 -3.63687285 2.48590873 -0.30425098 0.12253364 -0.14297655 1.36635205 0.65084605 1.00953605 0.51643417 H 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1.16589832 0.15643636 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_multipoles=-2 energy=-104087.19970188773 free_energy=-104087.19970188773 pbc="F F F" N -6.13326568 -1.55787129 6.66913471 0.47535062 -0.06922091 -0.05141503 0.80716489 0.93976520 0.76343528 -0.85915730 C -7.03248406 -1.62747706 5.57638063 -0.27529271 -0.19252638 0.36831880 -0.02271647 0.10765620 -2.08821411 -0.17995267 C -6.30936178 -1.80031970 4.15218358 -0.41986438 -0.29090522 0.47749516 -2.72290822 -1.09215122 -0.04955789 0.67635414 O -6.58797519 -2.71993120 3.35746644 0.53198573 0.84772006 -0.01641372 0.80152853 0.96016756 1.40907349 -0.65848250 H -5.92387981 -2.49166195 6.94200801 0.14915146 -0.26443712 -0.01175339 0.87618350 -0.43121282 0.31324012 0.36141112 H -5.31244395 -1.05587003 6.33550940 -0.35386102 0.34088087 0.02768744 0.31564453 -0.51732531 0.75049117 0.36652566 H -5.35099616 -4.62011457 3.47978957 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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_multipoles=-2 energy=-104087.03079933043 free_energy=-104087.03079933043 pbc="F F F" N -6.18906056 -1.33501470 6.86184664 -0.67997257 -0.46160662 0.44910702 0.15194724 -1.81560651 0.27487817 -0.91762443 C -6.33387813 -2.44668645 5.87113354 -0.03879244 -0.70365295 -0.30047227 0.24135293 -0.33147682 0.94708611 -0.15670405 C -6.02017078 -2.04984764 4.45099078 -0.07713818 1.08483304 1.14141258 0.28332115 -0.55306058 -0.88766408 0.72853331 O -6.41149911 -2.83466156 3.58422471 1.16852506 1.75232872 -0.40800118 -0.19039482 0.51732466 -0.22108079 -0.67514609 H -5.27375517 -1.24865980 7.35012991 0.06903306 0.37557155 -0.04457763 -1.22628935 0.15437243 -1.09478234 0.38519292 H -6.60364371 -0.51585250 6.46024859 0.27446113 0.02350579 0.23007516 0.40882337 0.54801703 0.38544352 0.37886194 H -5.76115229 -4.16652488 2.88259554 -0.00506390 -0.27711577 -0.16713163 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2.80909153 -0.05336950 -0.11115223 0.17541243 1.21665684 0.18624778 1.08645814 0.14503231 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_multipoles=-2 energy=-104087.30976784944 free_energy=-104087.30976784944 pbc="F F F" N -6.13975657 -0.95507052 6.87928133 0.08394111 1.26910889 -0.23683889 -1.79644814 0.06690418 -0.79400903 -0.92861989 C -6.67151080 -1.99046825 5.97584919 -0.39598395 -0.51347921 0.08052968 1.14651813 0.43122211 0.13265594 -0.19591657 C -6.08453548 -1.88705471 4.56522853 -1.06555331 0.91115967 1.05450386 -0.08104147 -0.26228232 -0.22563198 0.73835703 O -6.32515382 -2.81086129 3.78596370 -0.07185434 -0.21206263 1.13770538 0.39488924 0.67522764 0.16937573 -0.65953216 H -5.17172028 -0.82122583 6.98586317 0.31813382 -0.11263545 0.05503940 1.03090172 -0.33407209 0.21950276 0.39010022 H -6.68051116 -0.96010284 7.70918533 0.27132737 -0.04269505 0.00484070 0.17493171 0.32075165 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104087.107507404 free_energy=-104087.107507404 pbc="F F F" N -6.13019127 -0.81169021 7.06361341 -0.12828258 0.07705202 0.59021463 0.99458254 0.17835857 0.85147622 -0.84832725 C -6.73281013 -1.76444308 6.14847994 -0.00893865 1.76452215 0.83407465 0.21665052 -0.46853060 -1.39537230 -0.15677594 C -6.12958551 -1.68865235 4.72113642 0.76456767 0.55998476 -0.04945747 -0.29266922 2.57246750 0.07680993 0.71822883 O -6.29699726 -2.57261239 3.91603550 -0.04963363 1.31183834 0.12671155 0.15078724 -1.23128832 -0.19410706 -0.64793666 H -5.18278982 -1.08199940 7.41280865 0.00799803 -0.18633214 0.25676791 -0.83241172 0.08847149 -1.10802552 0.34213937 H -6.63391181 -0.87508194 7.91616188 -0.30508304 -0.10412050 0.18617836 -0.76824988 0.37906407 0.77114379 0.34931780 H -5.17560776 -3.88112806 3.64191168 0.05312000 -0.14544160 -0.15834333 -1.37122900 1.51603883 0.00115932 0.54059433 H 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0.14159357 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_multipoles=-2 energy=-104087.19844221478 free_energy=-104087.19844221478 pbc="F F F" N -6.44383225 0.32871527 7.04646708 -0.20420786 0.99403252 0.44646628 -0.63191090 0.43187951 -0.31679851 -0.84585081 C -6.70501394 -0.96835324 6.37019400 0.18006972 -0.91539787 -0.11333993 0.93701625 -1.45777541 2.82772892 -0.18341966 C -5.88987495 -1.27759889 5.14741686 0.32611207 1.16188556 0.13107081 0.92828318 -2.19288415 -2.43428921 0.73979382 O -5.83409017 -2.45567195 4.64561694 1.27654385 1.45629917 0.53320168 -0.79202107 3.07980301 1.93035336 -0.69778147 H -5.88552432 0.18917375 7.85778848 -0.02232943 0.28001241 -0.17910677 1.14988506 -0.28805328 0.33139391 0.34539201 H -7.29512228 0.61463224 7.51717198 -0.29709752 -0.08011610 -0.05626039 -0.29665430 0.19364083 -0.53356501 0.34221365 H -5.39826672 -4.16240750 4.05942029 -0.20277889 0.31012807 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0.24267468 0.38917017 -0.23197346 -0.07115290 0.15034921 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_multipoles=-2 energy=-104087.60581252223 free_energy=-104087.60581252223 pbc="F F F" N -6.51701535 0.61517032 6.68311892 0.46546068 -0.74354327 0.39383416 0.20998428 1.05939233 0.84797931 -0.86520099 C -6.39111728 -0.80574718 6.50967129 -0.85609606 1.90652950 -0.30666727 1.54249312 -1.67516363 0.18569075 -0.15553430 C -5.74941921 -1.16967644 5.15477758 0.26601422 -0.61720350 0.31134200 -0.76967677 -2.55945275 -0.26693713 0.75664483 O -5.45663391 -2.37964834 4.94736689 0.71552182 0.51647862 -0.64403047 -0.31654269 2.28885079 0.86655379 -0.70098067 H -5.70746702 1.01417512 7.20228125 -0.14774388 -0.01501932 0.23892354 -0.97222322 -0.48168263 -0.58720536 0.36112308 H -7.35547505 0.77840730 7.20929201 -0.00437828 -0.17730016 0.34534469 -0.08432931 0.53889429 0.18440989 0.36309415 H 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Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3:multipoles:R:1 chignolin.pdb=T total_multipoles=-2 energy=-104087.01253185715 free_energy=-104087.01253185715 pbc="F F F" N -6.53845440 0.57331723 6.83862327 0.54865563 0.00979800 0.17648329 -1.13434312 -1.43689086 1.23069281 -0.86354483 C -6.48197097 -0.90985202 6.43985050 -0.84171677 -0.88276144 0.48202701 -0.18258936 1.73005615 1.13877709 -0.15697176 C -5.71078770 -1.13731689 5.21708487 0.04689136 0.92687072 -0.16912322 0.86552974 0.48408011 -1.47907363 0.76848678 O -5.35339193 -2.28927536 5.07245707 0.69847788 -1.01867382 0.30963121 0.66814717 -1.60228101 -0.82847241 -0.70091418 H -5.62782082 0.89351382 7.14174947 -0.08191594 0.10080113 -0.16733985 0.32735469 -0.26348373 -0.20796937 0.34696085 H -7.10419400 0.68615173 7.71724090 -0.09435307 -0.19844662 -0.09367127 0.54317524 -0.32746063 -1.34507582 0.34332791 H -4.65405725 -3.46095494 4.06025975 -0.10235947 -0.10530179 0.00061845 -0.01607974 -1.66898684 0.19891239 0.52624727 H 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0.68730291 -0.13916390 0.42057331 0.14934129 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_multipoles=-2 energy=-104086.75965208972 free_energy=-104086.75965208972 pbc="F F F" N -6.64678999 0.68754089 6.69076027 -0.02587991 0.93715854 0.57233011 -0.34580277 0.49669183 -0.65808923 -0.86658291 C -6.29984927 -0.71177262 6.61214116 -0.01417720 -1.36394308 0.24485301 1.52153682 -0.38745419 0.91271527 -0.19514408 C -5.69020851 -1.12792166 5.32372533 -0.17725112 1.01155892 0.34297167 1.55240016 -0.00689466 -2.45780199 0.74798451 O -5.16796958 -2.25128613 5.16358719 0.85762331 0.34959154 -0.54987525 -1.18265233 2.01230551 0.36055608 -0.66389502 H -5.85708713 1.30699700 6.60405985 -0.25847480 0.19767683 0.15663208 0.34868095 -0.02207252 0.08714198 0.35921069 H -7.06087697 0.84296578 7.57221642 -0.20042866 0.13587174 0.10197780 -0.51049311 0.51752958 0.91388306 0.36098637 H -4.38984498 -3.67017480 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