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0.11446665 H -1.02608609 -5.91132707 4.69224994 -0.20613275 -0.15658493 0.02049830 0.04218544 0.16962100 -0.17270764 0.13701154 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=-104084.89895578515 free_energy=-104084.89895578515 pbc="F F F" N -3.78770546 -1.40146266 3.90954792 0.03842944 1.72135917 0.44610117 -0.27134080 0.20258314 0.84411131 -0.90542694 C -5.20410924 -1.61266611 3.52545465 -0.36814832 1.04019271 0.11571298 -0.01218684 -0.45713752 0.39982416 -0.22973882 C -5.16753494 -1.99849325 2.05082340 0.22428885 1.08709827 -0.01820869 0.11055650 -1.00830498 -0.74614434 0.75515823 O -5.13441451 -3.15112581 1.59189715 0.39677728 0.81962311 1.71549526 -0.11724688 1.59844736 0.78089982 -0.68520341 H -3.47835363 -0.42740634 3.78156331 -0.09986675 0.13413339 0.24757071 -0.45559493 -0.72058309 -0.01178396 0.37177786 H -4.32380824 -3.37155241 3.64179720 -0.29714848 0.05779078 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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=-104084.90755678382 free_energy=-104084.90755678382 pbc="F F F" N -5.59263969 -1.00761528 4.79960634 -1.62888670 -0.37777924 -0.57841268 0.35643938 0.88522479 0.92498946 -0.91646421 C -5.90114683 -0.10192291 3.74167297 0.28163167 0.24998367 -0.08613066 -0.00397553 0.33070825 -1.52593508 -0.13641400 C -5.00079589 -0.26930606 2.45434225 -1.02109916 1.56204271 -0.09091599 -0.87136819 1.83538609 1.21449935 0.70814392 O -4.63145269 -1.34662162 2.09663085 -0.20755419 1.37070858 0.72453860 0.20942421 -1.61346901 -0.46075835 -0.65298800 H -4.71825793 -0.79897671 5.30077599 -0.13125237 -0.03541896 -0.11685304 -0.77390573 -0.75019616 -0.53872779 0.37564918 H -4.78960967 -4.21956375 2.56993103 -0.31890121 -0.05035518 0.13966419 0.75199074 -1.53973247 0.05892630 0.47735217 H -5.85221338 -1.96314047 4.68147885 -0.26312253 0.12905409 -0.10468624 0.46854099 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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_charge=-2 energy=-104085.05479731386 free_energy=-104085.05479731386 pbc="F F F" N -6.77661842 1.14533030 4.61441157 0.95206118 1.01089874 0.20318596 -1.08420585 -2.90677960 0.79775506 -0.89636074 C -7.31058282 0.37587456 3.44362658 0.80399710 0.31445452 -0.37692322 0.60733420 1.14932059 -0.65349996 -0.17364594 C -6.31718491 0.15099766 2.26418548 0.64385259 0.28439778 0.12649123 -1.75591548 0.11388020 -0.14447924 0.72351906 O -6.47321064 -0.86897209 1.59433390 0.53080048 0.05340650 -0.53516273 0.53990126 0.24563928 0.25971647 -0.69158123 H -6.24508953 1.92896314 4.38094787 0.34789648 -0.04483547 0.11744525 0.90393186 1.14338290 -0.39763901 0.36360646 H -6.78342334 -2.68940605 1.55626303 -0.07342559 0.16044949 0.13956580 0.50191511 -0.77291719 -0.10999552 0.51428629 H -6.21181597 0.50513709 5.21556663 0.28348623 0.06206765 0.16045666 -0.52452790 0.99535529 -0.77595953 0.34636256 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0.12945320 -1.15077312 0.12314764 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=-104085.8028997894 free_energy=-104085.8028997894 pbc="F F F" N -6.65739235 1.56901630 3.63298746 -0.69854869 -0.39966180 -0.28622825 -0.37877884 2.16971828 1.63565310 -0.87992759 C -7.17555049 0.79691381 2.56393322 -0.96620994 -0.84121844 0.09112797 -2.67591495 -1.09690070 -0.18789527 -0.18941881 C -6.24875160 0.33851163 1.46803049 0.51376560 -0.19557494 0.45146312 1.35807112 0.42760661 2.49887556 0.75356747 O -6.63115361 -0.53472922 0.73051217 -0.91547490 -0.43993811 -0.91390321 -0.43108668 -1.00588110 -1.34236487 -0.67049271 H -7.38198298 1.73451710 4.39565068 0.12560682 -0.24371809 0.14680415 1.22322535 -0.32928677 -1.58061191 0.34311551 H -6.68467637 -2.21024027 1.63496391 0.04468040 -0.26291312 -0.03133337 0.22493475 -0.51565724 -0.29746857 0.50889193 H -6.00044415 0.95538796 4.03374591 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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_charge=-2 energy=-104085.92231364187 free_energy=-104085.92231364187 pbc="F F F" N -7.05624592 0.71854130 2.51510162 -1.62985765 -0.03191793 -1.23076266 1.25229485 0.46346663 0.64081235 -0.88774219 C -7.34118990 1.08222363 1.14101358 0.75013177 -0.91769085 0.92578927 -0.71551950 1.30651412 -1.12375712 -0.13783052 C -6.21582297 0.77203793 0.17317372 0.35327524 1.81408224 0.21054285 0.30902382 -1.11495414 0.44260700 0.72122702 O -6.10952766 -0.41597178 -0.19158092 0.73523593 0.76911835 -0.55454757 0.41974471 1.47239272 -0.19307656 -0.70067252 H -6.15489532 1.18544965 2.86521485 -0.28497686 0.22597119 0.08314233 -1.76178274 -1.07643282 -0.77224854 0.33602511 H -6.22222597 -1.96407150 0.69667544 0.04277199 -0.04712784 -0.13711961 -0.26354119 0.55790122 -0.03380949 0.52619536 H -6.94025529 -0.30028925 2.59686801 0.05490955 -0.02974416 0.00659713 0.15373713 0.47841090 0.14483736 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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_charge=-2 energy=-104085.9449699254 free_energy=-104085.9449699254 pbc="F F F" N -8.45921469 0.22043655 -0.48841677 0.05336803 -0.66460644 -0.18599572 -1.55352177 -0.19375003 -1.51828423 -0.85222049 C -7.48920218 0.89047970 0.30158646 -0.65711813 -0.45070996 -0.90785936 0.37518766 1.41958833 -1.02582224 -0.18838090 C -6.15626895 0.70290247 -0.34142113 0.42331640 0.06069144 0.89007769 -1.50098982 -2.19493308 -0.48898157 0.73341074 O -6.06649988 -0.12459950 -1.26597474 -0.06360137 0.99433972 -1.05366780 0.77568090 0.03063474 -0.31152837 -0.69647481 H -8.33336069 -0.69604788 -0.13874279 0.01995563 -0.09386833 -0.14658858 -0.17274146 -1.64048609 -0.42747382 0.39683491 H -5.53613892 -1.66728729 -0.89088655 0.18542832 0.01764369 -0.00726381 -0.08587637 -0.33990909 0.60416530 0.51556762 H -8.11902150 0.20787300 -1.50087268 -0.49506248 0.11723392 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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=-104086.3836283904 free_energy=-104086.3836283904 pbc="F F F" N -8.45706166 -0.06210537 -0.60463669 -0.11684675 0.61793253 -0.15343919 0.34580758 1.06745097 1.12669031 -0.92748382 C -7.48048160 0.94914181 -0.18149936 0.43706380 0.21991272 1.49658323 0.06901738 0.64050922 -0.14088900 -0.16772600 C -6.06120559 0.76080274 -0.80324685 -0.03633530 0.25067592 -0.10609339 1.18479913 1.14030396 1.09762195 0.70910145 O -5.70775032 -0.20411603 -1.47866545 -0.86511554 -0.40150745 0.18500665 -0.74026128 0.16753811 0.22756734 -0.67445778 H -8.40525527 -0.87963012 0.01505713 -0.15930326 0.16166742 0.18475450 0.01213231 -0.01550053 -1.31342055 0.42057375 H -5.92372289 -1.74518332 -0.81854351 0.03546203 0.06698143 -0.06453780 -0.20842335 0.59148204 -0.31611783 0.52215844 H -8.51747077 -0.12253755 -1.61481094 0.02762257 -0.11269028 0.13613807 0.14323620 -0.88306727 0.53779694 0.38585842 H 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