Model name: model_name=Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 a1: a1=[1, 1, -1] a2: a2=[-1, 1, 0] a3: a3=[1, 1, 2] Species: species=Fe Lattice type: short_name=fcc Lattice constant (meters) and cohesive energy (J): a=3.522514119744301 cohesive_energy=4.283954346198121 mass=55.845 Min. tilt angle (degrees): theta_min=0.0 Max. tilt angle (degrees): theta_max=120.0 Max. denominator: max_denominator=8 Atom deletion cutoff distance (as fraction of lattice parameter): cutoff_distance=0.5 Min. number unit cell repetitions along x direction: x_repeat=1 Min. number unit cell repetitions along z direction: z_repeat=1 Min. cell height (Angstroms): min_cell_height=10.0 Offset grid fraction (as fraction of lattice parameter): offset_grid_frac=0.25 Isolated atom energy: 0.0 eV ======================================== theta = 0.0 ======================================== Energy: 0.019730623850621087 Energy: 0.23011358956271366 Energy: 0.23011358956423605 Energy: 0.019730623850621087 Energy: 0.23011358956423605 Energy: 0.23011358956271366 Energy: 0.019730623850621087 Energy: 0.23011358956119124 Energy: 0.23011358956271366 Energy: 0.019730623850621087 Energy: 0.23019825473094552 Energy: 0.0242027502073675 Energy: 0.22994571047775406 Energy: 0.23019825472942312 Energy: 0.0242027502073675 Energy: 0.22994571047775406 Energy: 0.23019825473399036 Energy: 0.0242027502073675 Energy: 0.22994571047775406 Energy: 0.23019825473094552 Energy: -0.658203082827279 Energy: -0.9159540680873155 Energy: -0.6961819052007475 Energy: -0.905300939703588 Energy: 0.03114237439215829 Energy: -0.6738157901329496 Energy: -0.7815995581527373 Energy: -0.7865506401565916 Energy: 0.1510803627410164 Energy: -0.75801399519109 Energy: 0.23019825473094552 Energy: 0.22994571047775406 Energy: 0.0242027502073675 Energy: 0.23019825473094552 Energy: 0.22994571047775406 Energy: 0.0242027502073675 Energy: 0.23019825473094552 Energy: 0.22994571047775406 Energy: 0.0242027502073675 Energy: 0.23019825473094552 Energy: 0.019730623850621087 Energy: 0.23011358956271366 Energy: 0.23011358956119124 Energy: 0.019730623850621087 Energy: 0.2301135895596688 Energy: 0.23011358956423605 Energy: 0.019730623850621087 Energy: 0.23011358956119124 Energy: 0.23011358956271366 Energy: 0.019730623850621087 Energy: 0.23019825473246794 Energy: 0.0242027502073675 Energy: 0.22994571047775406 Energy: 0.23019825473399036 Energy: 0.0242027502073675 Energy: 0.22994571047775406 Energy: 0.23019825473551275 Energy: 0.0242027502073675 Energy: 0.22994571047775406 Energy: 0.23019825473246794 Energy: -1.1454430131839715 Energy: 0.031142374395203114 Energy: 0.1510803627410164 Energy: -1.5451156869005056 Energy: 0.03114237439215829 Energy: 0.15108036273949402 Energy: -1.548650238864548 Energy: 0.031142374390635875 Energy: 0.15108036274253883 Energy: -1.0581874617859879 minimum gb energy = -1.548650238864548 eV minimum distance = 2.3420103625708 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -2.046118193318361 Energy: -1.8893647280496053 Energy: -1.895690874650748 Energy: -1.9950765356619646 Energy: -1.8893647280458763 Energy: -1.895690874650748 Energy: -2.046118193400335 Energy: -1.8893647280458763 Energy: -1.89569087464329 Energy: -1.995051578632418 Energy: -1.9528910405461695 Energy: -2.1131725721909462 Energy: -1.9088415938354582 Energy: -1.9528910404343631 Energy: -2.1131725721984047 Energy: -1.9088415938429164 Energy: -1.952891040479113 Energy: -2.113172572310211 Energy: -1.9088415938466454 Energy: -1.952891040453009 Energy: -1.9838344720131975 Energy: -1.8293619779793786 Energy: -1.99544910034368 Energy: -2.022893195526524 Energy: -1.8293619779719203 Energy: -1.9954491010444182 Energy: -1.9838344718491834 Energy: -1.8293619779756494 Energy: -1.9954491015327316 Energy: -2.022893195530254 Energy: -2.1964839024366345 Energy: -1.8124225417571436 Energy: -2.541920048004741 Energy: -2.196483902432905 Energy: -1.8124225417534146 Energy: -2.5419200479674497 Energy: -2.1964839024366345 Energy: -1.8124225417571436 Energy: -2.541920048041964 Energy: -2.1964839024366345 Energy: -1.6141913510026709 Energy: -1.733146207287805 Energy: -1.3414009909244369 Energy: -1.6141913509989416 Energy: -1.7931463586011684 Energy: -1.3506934388347123 Energy: -1.6141913509952126 Energy: -1.733146207284076 Energy: -1.3414009909207758 Energy: -1.6141913509952126 Energy: -1.6072413373058874 Energy: -1.9521874317178614 Energy: -1.6993742900578943 Energy: -1.6072413373021583 Energy: -1.9521874317253196 Energy: -1.699374290061623 Energy: -1.6072413373021583 Energy: -1.9521874317141323 Energy: -1.6993742900578943 Energy: -1.6072413373058874 Energy: -1.6556483422822217 Energy: -2.0319314926864926 Energy: -1.9442749630972533 Energy: -1.6556483422822217 Energy: -2.0319314928020957 Energy: -1.9442749630972533 Energy: -1.6556483422934092 Energy: -2.031931492753617 Energy: -1.9442749631009828 Energy: -1.65564834228968 Energy: -1.7905035840500125 Energy: -2.059525243073975 Energy: -1.3534323051759074 Energy: -1.7905035840462833 Energy: -2.0595252430627875 Energy: -1.3539494657868751 Energy: -1.790503584042554 Energy: -2.0595252430665165 Energy: -1.3534323051721784 Energy: -1.7905035840500125 Energy: -2.410078638393985 Energy: -1.8162190530284723 Energy: -1.8924570011269901 Energy: -2.408291764465861 Energy: -1.816219053024743 Energy: -1.8924570011307191 Energy: -2.4100786383827977 Energy: -1.816219053024743 Energy: -1.8924570011381774 Energy: -2.408291764521798 Energy: -1.5243634636650059 Energy: -1.4017515036447183 Energy: -1.8004363752277497 Energy: -2.1062019296091314 Energy: -1.4017515036521766 Energy: -1.8142044282230472 Energy: -1.5243634636315115 Energy: -1.4017515036521766 Energy: -1.8004363752501247 Energy: -2.106195646030116 Energy: -1.8600429860389418 Energy: -2.0890200737642792 Energy: -1.9077881831906414 Energy: -1.8600429860426708 Energy: -2.0890200737680087 Energy: -1.9077881831906414 Energy: -1.860042986053858 Energy: -2.089020073779196 Energy: -1.9077881831943704 Energy: -1.860042986050129 Energy: -1.79195507620723 Energy: -2.199747022997611 Energy: -2.2131199688915393 Energy: -1.791955076210959 Energy: -2.1997470229826943 Energy: -2.2131199688915393 Energy: -1.79195507620723 Energy: -2.199747022990153 Energy: -2.2131199688915393 Energy: -1.791955076203501 Energy: -2.275135798640486 Energy: -1.9324893843493016 Energy: -2.499366223865411 Energy: -2.275135798774667 Energy: -1.8079553891750662 Energy: -2.499365971343605 Energy: -2.2751357985249503 Energy: -1.9324893843493016 Energy: -2.499362441559002 Energy: -2.2751357986740484 Energy: -2.242861914464985 Energy: -1.6493849594642214 Energy: -1.830585816326634 Energy: -2.2428619144724435 Energy: -1.769197768014153 Energy: -1.8305858163191755 Energy: -2.2428619144500686 Energy: -1.6493857570664412 Energy: -1.8305858163191755 Energy: -2.242861914498547 Energy: -2.068398042753001 Energy: -2.544417247781975 Energy: -1.8687339457163026 Energy: -2.068398042753001 Energy: -2.5444172478937817 Energy: -1.8687339457125736 Energy: -2.0683980427455424 Energy: -2.544417247781975 Energy: -1.8687339457125736 Energy: -2.0683980427455424 Energy: -1.8532696108978264 Energy: -1.773438264404486 Energy: -1.4343862258563258 Energy: -1.8532696108978264 Energy: -1.7734382643858404 Energy: -1.876405433301658 Energy: -1.8532696109015554 Energy: -1.7734382643747206 Energy: -1.434386225860055 Energy: -1.8532696109015554 Energy: -2.2845440836648216 Energy: -1.9760254658615988 Energy: -1.408207245626929 Energy: -2.2845440837206916 Energy: -1.9760664925560407 Energy: -1.408207245619471 Energy: -2.284544083698384 Energy: -1.9759869733235436 Energy: -1.4082072456343875 Energy: -2.2845440837058426 Energy: -2.282263093063404 Energy: -2.1975710494490603 Energy: -1.8154806158787589 Energy: -2.414949845052977 Energy: -2.1975710495347625 Energy: -1.8154806158675716 Energy: -2.282263093044758 Energy: -2.1975710494565184 Energy: -1.8154806158675716 Energy: -2.414949844989581 Energy: -2.0660955095913565 Energy: -1.8986320593651407 Energy: -1.8108670873274173 Energy: -2.066095509587628 Energy: -1.8986320593651407 Energy: -1.8108670873348076 Energy: -2.0660955095801694 Energy: -1.8986320593688695 Energy: -1.8108670873385369 Energy: -2.066095509583899 Energy: -1.8144832465943257 Energy: -1.8010171921419456 Energy: -2.5357273168914816 Energy: -1.8144832465868674 Energy: -1.8010171921270968 Energy: -2.5357273168728356 Energy: -1.8144832465831382 Energy: -1.801017192134555 Energy: -2.535727316757232 Energy: -1.8144832465905967 Energy: -1.4513100622015636 Energy: -2.023731922702321 Energy: -2.15536412311042 Energy: -1.4513100621978345 Energy: -1.740893466183903 Energy: -2.155364123114149 Energy: -1.4513100622015636 Energy: -2.023731921151679 Energy: -2.1553641231066907 Energy: -1.4513100621978345 Energy: -2.159280139269715 Energy: -1.9151580809319901 Energy: -1.9240137833782063 Energy: -2.1592801392771737 Energy: -1.8877194607454704 Energy: -1.717699538888289 Energy: -2.159280139273444 Energy: -1.9151580809319901 Energy: -1.9240137833856645 Energy: -2.159280139269715 Energy: -1.9658172977130348 Energy: -2.541583560411251 Energy: -1.7276284359076162 Energy: -1.9658172977167638 Energy: -2.541583560411251 Energy: -1.7276284359076162 Energy: -1.9658172977130348 Energy: -2.541583560418709 Energy: -1.7276284359150744 Energy: -1.9658172977093056 Energy: -1.6467965531871187 Energy: -1.6784866919002552 Energy: -2.2600424203362706 Energy: -1.6467965531945772 Energy: -1.678486689354409 Energy: -2.2600424203362706 Energy: -1.6467965531833897 Energy: -1.6784866922059087 Energy: -2.26004242034 Energy: -1.6467965531871187 Energy: -1.739843015649768 Energy: -1.8550289006915415 Energy: -1.4033176358275234 Energy: -1.7397440574654532 Energy: -1.8550289006915415 Energy: -1.898234973471938 Energy: -1.7397324557171048 Energy: -1.8550289006952705 Energy: -1.4033176358237947 Energy: -1.8010854126258045 Energy: -2.4116820434195443 Energy: -1.8893647280496053 Energy: -1.895690874654477 Energy: -2.4158501693674186 Energy: -1.8893647280458763 Energy: -1.8956908746470187 Energy: -2.411682043434461 Energy: -1.8893647280458763 Energy: -1.89569087464329 Energy: -2.415850169345044 Energy: -1.9528910404194466 Energy: -2.11317257203812 Energy: -1.9088415938391872 Energy: -1.9528910404567383 Energy: -2.1131725720977177 Energy: -1.9088415938429164 Energy: -1.9528910404903002 Energy: -2.1131725721797587 Energy: -1.9088415938466454 Energy: -1.9528910404455506 Energy: -2.0461829021645355 Energy: -1.8293619779868369 Energy: -1.995449100503965 Energy: -1.7695060134325873 Energy: -1.8293619779719203 Energy: -1.9954491012643691 Energy: -2.045326447559781 Energy: -1.8293619779756494 Energy: -1.9954491007536814 Energy: -1.769687649086424 Energy: -2.196483902429176 Energy: -1.8124225417608726 Energy: -2.541920047974908 Energy: -2.196483902432905 Energy: -1.8124225417571436 Energy: -2.5419200479898247 Energy: -2.1964839024366345 Energy: -1.8124225417534146 Energy: -2.5419200480196573 Energy: -2.196483902432905 minimum gb energy = -2.5444172478937817 eV minimum distance = 2.3374578324109 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: -1.130077522115817 Energy: -1.5972201732360598 Energy: -1.6210268141673299 Energy: -1.1527785492822047 Energy: -1.5972201732360598 Energy: -1.6210268141691497 Energy: -1.1300775221176365 Energy: -1.5972201732360598 Energy: -1.6210268141691497 Energy: -1.1527785492767457 Energy: -1.3098325846649288 Energy: -1.649805251507665 Energy: -1.2932305390946592 Energy: -1.3098325846558307 Energy: -1.6498052731916826 Energy: -1.293230538967351 Energy: -1.3098325846467325 Energy: -1.6498052724059324 Energy: -1.2932305390783154 Energy: -1.3098325846958623 Energy: -1.5566359566737602 Energy: -1.2053572298054713 Energy: -1.8669630611540862 Energy: -1.6824833832927115 Energy: -1.2055775636790704 Energy: -1.8669630602228655 Energy: -1.5566359563027208 Energy: -1.2036839033402373 Energy: -1.8669630639314396 Energy: -1.6824833829471137 Energy: -1.3951314799404162 Energy: -1.3842831200198118 Energy: -1.5368499422946413 Energy: -1.5198465841518263 Energy: -1.487398400464909 Energy: -1.5368499422946413 Energy: -1.3951314799095158 Energy: -1.3842831200143526 Energy: -1.5368499422946413 Energy: -1.519846584226398 Energy: -1.7113467012043513 Energy: -1.293160212640502 Energy: -1.2676731424325447 Energy: -1.665715004748958 Energy: -1.293160212640502 Energy: -1.268416929486584 Energy: -1.7110454371083805 Energy: -1.2931602126368624 Energy: -1.268448346115535 Energy: -1.6657137181241204 Energy: -1.5263089490156145 Energy: -1.657297510255677 Energy: -1.497059337258524 Energy: -1.526308947669683 Energy: -1.657297741577272 Energy: -1.4970594093075553 Energy: -1.5263089307910143 Energy: -1.6572968897986051 Energy: -1.4970594093021294 Energy: -1.5263089487064097 Energy: -1.555974510024068 Energy: -1.3756782148568434 Energy: -1.6199201205595573 Energy: -1.5559745100222484 Energy: -1.2072439093154785 Energy: -1.6199201205577376 Energy: -1.555974510024068 Energy: -1.3756782148568434 Energy: -1.6199201205577376 Energy: -1.555974510024068 Energy: -1.2662412335574464 Energy: -1.2639286857153067 Energy: -1.6694685777498308 Energy: -1.2662412334865139 Energy: -1.263928685708028 Energy: -1.6694554521974345 Energy: -1.2662412334774487 Energy: -1.2639286857134866 Energy: -1.6694506703340766 Energy: -1.2662412334883335 Energy: -1.2759784763642918 Energy: -1.4387148355158093 Energy: -1.286012883399034 Energy: -1.2759784763679312 Energy: -1.4764870742425997 Energy: -1.2860135858741029 Energy: -1.2759784763642918 Energy: -1.4387145799911318 Energy: -1.286013305638898 Energy: -1.2759784763661115 Energy: -1.5344802637554922 Energy: -1.5755158551500863 Energy: -1.4934375164589544 Energy: -1.534480263751853 Energy: -1.5606520931103673 Energy: -1.4910876296911995 Energy: -1.5344802637500332 Energy: -1.5755158713103317 Energy: -1.4934375164607743 Energy: -1.5344802637536725 Energy: -1.299557975822108 Energy: -1.6624172584232209 Energy: -1.3124112164845545 Energy: -1.299557975822108 Energy: -1.7063035440554555 Energy: -1.3124112164809154 Energy: -1.2995579758239277 Energy: -1.6624172584432366 Energy: -1.3124112164845545 Energy: -1.2995579758202884 Energy: -1.5604222335015394 Energy: -1.4132071877712047 Energy: -1.6812389848368112 Energy: -1.5603944277610216 Energy: -1.4132071877912205 Energy: -1.6811985957733957 Energy: -1.5603994753817703 Energy: -1.4132071877712047 Energy: -1.681343063556674 Energy: -1.5603939914034317 Energy: -1.837708408822356 Energy: -1.6133834920329975 Energy: -1.500200894317031 Energy: -1.8377084088278148 Energy: -1.6133834920348171 Energy: -1.3993129744498929 Energy: -1.8377084088187168 Energy: -1.6133834920329975 Energy: -1.5002008943243095 Energy: -1.8377084088241757 Energy: -1.7344265317817382 Energy: -1.2896978906430474 Energy: -1.2621561692894987 Energy: -1.7344263034430152 Energy: -1.2896978906430474 Energy: -1.2621561692894987 Energy: -1.7344271046347723 Energy: -1.2896978906430474 Energy: -1.262156169287679 Energy: -1.7344247384308908 Energy: -1.627353070113927 Energy: -1.4464747702979832 Energy: -1.4615666299590804 Energy: -1.6263419099367464 Energy: -1.4464747688738406 Energy: -1.5688176950657697 Energy: -1.6268804856995414 Energy: -1.4464747672205236 Energy: -1.461566629426193 Energy: -1.6270239826875912 Energy: -1.5711022166258217 Energy: -1.79200657413008 Energy: -1.6000832405505687 Energy: -1.5711022166276414 Energy: -1.7920065741282603 Energy: -1.5000959583328752 Energy: -1.571102216629461 Energy: -1.79200657413008 Energy: -1.6000832405505687 Energy: -1.5711022166331003 Energy: -1.2685088951295895 Energy: -1.3033177931932032 Energy: -1.640022002737609 Energy: -1.2685088949840853 Energy: -1.3033177931913833 Energy: -1.6425371933702904 Energy: -1.2685088951023284 Energy: -1.3033177931932032 Energy: -1.6400220027430676 Energy: -1.2685088948713341 Energy: -1.3997611793306612 Energy: -1.45824585289078 Energy: -1.5494180713250092 Energy: -1.3663640550880674 Energy: -1.4582458527034243 Energy: -1.549418071326829 Energy: -1.3997611793343008 Energy: -1.4582458519522474 Energy: -1.549418071326829 Energy: -1.3663640550880674 Energy: -1.1611506140121077 Energy: -1.5469070426861238 Energy: -1.5022095744061281 Energy: -1.3244064540018097 Energy: -1.5469064729069102 Energy: -1.3877316419991879 Energy: -1.1618324907629163 Energy: -1.5469070249598706 Energy: -1.5018659097752949 Energy: -1.324406454074562 Energy: -1.2864818040552333 Energy: -1.6424997074838035 Energy: -1.27189903852674 Energy: -1.2864818040552333 Energy: -1.642499707425608 Energy: -1.27189903852674 Energy: -1.286481804051594 Energy: -1.6424997074983603 Energy: -1.27189903852674 Energy: -1.2864818040534138 Energy: -1.4085841985440881 Energy: -1.657400506302759 Energy: -1.5210927225892166 Energy: -1.4170249069254306 Energy: -1.5265438895163896 Energy: -1.521092722587397 Energy: -1.4085841985440881 Energy: -1.6569994468617446 Energy: -1.5210927225855773 Energy: -1.4170249068326624 Energy: -1.3524286884650203 Energy: -1.5501371627387417 Energy: -1.8333199494611965 Energy: -1.543951083466575 Energy: -1.5501371626878253 Energy: -1.8333199494666552 Energy: -1.3524286880521295 Energy: -1.5501371627878384 Energy: -1.8333199494575574 Energy: -1.5439510833883636 Energy: -1.7058228502237789 Energy: -1.288500185459957 Energy: -1.2956149531014705 Energy: -1.694722188005919 Energy: -1.2885001854581373 Energy: -1.2956149531014705 Energy: -1.7057904603132552 Energy: -1.2885001854526785 Energy: -1.2956149530996508 Energy: -1.6949857936635992 Energy: -1.5110040483205756 Energy: -1.2530209685080373 Energy: -1.6172586274544976 Energy: -1.511004048318756 Energy: -1.4500945698791015 Energy: -1.6172586274453995 Energy: -1.5110040483223952 Energy: -1.253020968524381 Energy: -1.6172586274526777 Energy: -1.5110040483242149 Energy: -1.5253957200575061 Energy: -1.111470196102854 Energy: -1.533700272674454 Energy: -1.5110993129773245 Energy: -1.0819694600013547 Energy: -1.533700272106994 Energy: -1.5253795313226375 Energy: -1.1114701958027469 Energy: -1.5337002725798994 Energy: -1.5111004387290174 Energy: -0.9092664602531279 Energy: -1.4136200207367342 Energy: -1.6394001253467643 Energy: -0.9092664602531279 Energy: -1.4136200206185243 Energy: -1.6394001768922226 Energy: -0.9092664602531279 Energy: -1.413620020782192 Energy: -1.6394001277912569 Energy: -0.9092664602531279 Energy: -1.56016344177554 Energy: -1.5143752499476157 Energy: -1.498925611448776 Energy: -1.5601634417773595 Energy: -1.513319205028267 Energy: -1.5082577845616567 Energy: -1.56016344177554 Energy: -1.514375249945796 Energy: -1.498925611448776 Energy: -1.5601634417773595 Energy: -1.939553761423836 Energy: -1.6898914400529266 Energy: -1.3138977596326824 Energy: -1.9395537614001805 Energy: -1.6610994374715555 Energy: -1.3138977596345023 Energy: -1.9395537613510836 Energy: -1.6898913464817258 Energy: -1.3138977596326824 Energy: -1.9395537614347538 Energy: -1.1747145462805606 Energy: -1.68118085642766 Energy: -1.9615854237097232 Energy: -1.174714546293298 Energy: -1.6884282393982504 Energy: -1.9615854238788826 Energy: -1.1747145462896589 Energy: -1.6811808704944362 Energy: -1.961585423569678 Energy: -1.1747145462914783 Energy: -1.6235055141209602 Energy: -1.5330636621167884 Energy: -1.1848845188955677 Energy: -1.6235055141209602 Energy: -1.5330636621149687 Energy: -1.2711095817331308 Energy: -1.6235055141209602 Energy: -1.5330636621149687 Energy: -1.1848845188955677 Energy: -1.6235055141209602 Energy: -1.5426371922745485 Energy: -1.2525646052766166 Energy: -1.4085436208048843 Energy: -1.5426371538773829 Energy: -1.2525646041889738 Energy: -1.4085436208085234 Energy: -1.5426371946572073 Energy: -1.2525645781561363 Energy: -1.4085436208030646 Energy: -1.542637160190511 Energy: -1.2739287327917865 Energy: -1.4605642287643428 Energy: -1.304521060449438 Energy: -1.2739284776527058 Energy: -1.4605642285897573 Energy: -1.304521060463995 Energy: -1.2739287129757364 Energy: -1.4605642287279832 Energy: -1.3045210604548967 Energy: -1.273928278396952 Energy: -1.4412740220048121 Energy: -1.555826428269471 Energy: -1.4195278990855584 Energy: -1.4633853494104025 Energy: -1.5558264282676513 Energy: -1.3277141019734358 Energy: -1.4412740220066316 Energy: -1.555826428269471 Energy: -1.4195278991237377 Energy: -1.4633853494104025 Energy: -1.324365075151574 Energy: -1.9081104949534624 Energy: -1.6550720215379164 Energy: -1.3243650751533937 Energy: -1.9081104949552818 Energy: -1.5980294752805246 Energy: -1.324365075151574 Energy: -1.908110494960741 Energy: -1.6550905009754637 Energy: -1.3243650751479346 Energy: -1.9480573846863838 Energy: -1.2178679671647872 Energy: -1.671741724397054 Energy: -1.9480573846336475 Energy: -1.2178679671684263 Energy: -1.5422253687316134 Energy: -1.948057384655483 Energy: -1.2178679671684263 Energy: -1.6717417276581974 Energy: -1.9480573846190905 Energy: -1.130077522112178 Energy: -1.5972201732360598 Energy: -1.6210268141691497 Energy: -1.152778549274926 Energy: -1.5972201732342401 Energy: -1.6210268141673299 Energy: -1.130077522112178 Energy: -1.5972201732360598 Energy: -1.6210268141691497 Energy: -1.1527785492803853 Energy: -1.3098325846358478 Energy: -1.64980527290428 Energy: -1.29323053905648 Energy: -1.3098325846631091 Energy: -1.6498052516568087 Energy: -1.2932305390037437 Energy: -1.3098325846322083 Energy: -1.6498052758162194 Energy: -1.293230539169231 Energy: -1.3098325846540109 Energy: -1.5566359555060532 Energy: -1.2211937737137324 Energy: -1.8669630986964227 Energy: -1.6824834156568402 Energy: -1.229093512838759 Energy: -1.8669630681638356 Energy: -1.5566359558370937 Energy: -1.2054122373989327 Energy: -1.866963105029567 Energy: -1.682483382921672 Energy: -1.3951314799058765 Energy: -1.3842831200125332 Energy: -1.5368499422928217 Energy: -1.5198465841718092 Energy: -1.4873984006231504 Energy: -1.5368499422946413 Energy: -1.3951314798913192 Energy: -1.3842831200125332 Energy: -1.5368499422946413 Energy: -1.519846584128171 Energy: -1.7112704674952313 Energy: -1.2931602126368624 Energy: -1.2675158248468827 Energy: -1.6657120275495254 Energy: -1.293160212640502 Energy: -1.268190087051346 Energy: -1.7111022422414472 Energy: -1.293160212638682 Energy: -1.2681150197319118 Energy: -1.6657134686761186 Energy: -1.5263089306527884 Energy: -1.6572974377391658 Energy: -1.4970594092984904 Energy: -1.5263089305800361 Energy: -1.6572976924071938 Energy: -1.4970594093021294 Energy: -1.5263089306309527 Energy: -1.6572973303885583 Energy: -1.4970593372548848 Energy: -1.5263089306855084 Energy: -1.5559745100258877 Energy: -1.3756782148441058 Energy: -1.6199201205577376 Energy: -1.555974510024068 Energy: -1.2072439093172986 Energy: -1.6199201205577376 Energy: -1.555974510024068 Energy: -1.3756782148550237 Energy: -1.6199201205577376 Energy: -1.5559745100258877 Energy: -1.266241233348288 Energy: -1.2639286857116672 Energy: -1.6694561568969535 Energy: -1.2662412334647115 Energy: -1.2639286857171261 Energy: -1.6694477796597031 Energy: -1.2662412335320046 Energy: -1.2639286857134866 Energy: -1.6694487124742627 Energy: -1.2662412336102156 Energy: -1.2759784763679312 Energy: -1.438714808688157 Energy: -1.2860136463136216 Energy: -1.2759784763679312 Energy: -1.4764870734350475 Energy: -1.2860205595434404 Energy: -1.2759784763661115 Energy: -1.43871458421443 Energy: -1.286013401068935 Energy: -1.2759784763642918 Energy: -1.5344802637554922 Energy: -1.575515855721219 Energy: -1.4934375164498566 Energy: -1.5344802637554922 Energy: -1.5606520931049084 Energy: -1.4910876296893798 Energy: -1.5344802637572788 Energy: -1.5755158622835375 Energy: -1.493437516431693 Energy: -1.5344802637536725 Energy: -1.2995579758111904 Energy: -1.6624172584504822 Energy: -1.312411216482735 Energy: -1.299557975822108 Energy: -1.7063036152005269 Energy: -1.312411216482735 Energy: -1.2995579758130098 Energy: -1.6624172584250403 Energy: -1.3124112164809154 Energy: -1.2995579758275668 Energy: -1.5604255521086758 Energy: -1.4132071877966794 Energy: -1.6811256822319611 Energy: -1.5604049590509037 Energy: -1.4132071877784833 Energy: -1.6813825683918044 Energy: -1.5604283812758704 Energy: -1.4132071878094168 Energy: -1.6812646023435507 Energy: -1.5604438964531193 Energy: -1.8377084088259954 Energy: -1.6133834920311778 Energy: -1.500200894317031 Energy: -1.8377084088150777 Energy: -1.6133834920329975 Energy: -1.3993129744498929 Energy: -1.837708408822356 Energy: -1.6133834920329975 Energy: -1.5002008943206702 Energy: -1.837708408822356 Energy: -1.734426543331269 Energy: -1.2896978906448668 Energy: -1.262156169287679 Energy: -1.7344270583238643 Energy: -1.2896978906430474 Energy: -1.262156169287679 Energy: -1.7344264181998528 Energy: -1.2896978906448668 Energy: -1.262156169287679 Energy: -1.7344259768114125 Energy: -1.6269967753891197 Energy: -1.4464747728716036 Energy: -1.4615666320834833 Energy: -1.6264297059194524 Energy: -1.446474772133164 Energy: -1.5688176951003094 Energy: -1.5749604742548493 Energy: -1.4464747709855061 Energy: -1.46156662173256 Energy: -1.626622919399777 Energy: -1.571102216629461 Energy: -1.7920065741318998 Energy: -1.6000832405505687 Energy: -1.571102216624002 Energy: -1.7920065741282603 Energy: -1.5000959583892837 Energy: -1.571102216629461 Energy: -1.7920065741282603 Energy: -1.600083240548749 Energy: -1.571102216629461 Energy: -1.2685088950386743 Energy: -1.3033177931932032 Energy: -1.6400220027285106 Energy: -1.268508894916792 Energy: -1.3033177931932032 Energy: -1.6425371933630117 Energy: -1.2685088950332153 Energy: -1.3033177931932032 Energy: -1.640022002737609 Energy: -1.2685088947913037 Energy: -1.3997611793397595 Energy: -1.4582458512701837 Energy: -1.5494180713286485 Energy: -1.3663640550862477 Energy: -1.458245852214175 Energy: -1.5494180713231898 Energy: -1.3997611793415792 Energy: -1.4582458519759027 Energy: -1.549418071326829 Energy: -1.3663640550807887 Energy: -1.1615590028370646 Energy: -1.546906473088807 Energy: -1.5019490511086109 Energy: -1.3244064540254317 Energy: -1.546907048331745 Energy: -1.3877316449457007 Energy: -1.1616251498094783 Energy: -1.546907048297172 Energy: -1.5021414777477173 Energy: -1.324406454063644 Energy: -1.2864818040552333 Energy: -1.6424997075329004 Energy: -1.2718990385231006 Energy: -1.2864818040552333 Energy: -1.6424997074874426 Energy: -1.27189903852492 Energy: -1.2864818040552333 Energy: -1.6424997075001797 Energy: -1.27189903852492 Energy: -1.2864818040534138 Energy: -1.4085841985440881 Energy: -1.6565139733711438 Energy: -1.521092722587397 Energy: -1.4170249069854455 Energy: -0.9502891868655704 Energy: -1.5210927225855773 Energy: -1.4085841985440881 Energy: -1.656478171329593 Energy: -1.5210927225892166 Energy: -1.4170249069963634 Energy: -1.3524286887760448 Energy: -1.5501371629315563 Energy: -1.8333199494848518 Energy: -1.5439510834483785 Energy: -1.550137162753299 Energy: -1.8333199494903105 Energy: -1.3524286883922683 Energy: -1.550137162887885 Energy: -1.8333199494848518 Energy: -1.5439510834647554 Energy: -1.7058730369091923 Energy: -1.2885001854581373 Energy: -1.2956149530996508 Energy: -1.6949241756071256 Energy: -1.288500185465416 Energy: -1.2956149530996508 Energy: -1.7059286251292853 Energy: -1.288500185459957 Energy: -1.2956149530996508 Energy: -1.6948858033388365 minimum gb energy = -1.9615854238788826 eV minimum distance = 2.21855866194479 Angstroms sigma value = 105 ======================================== theta = 38.572650822227786 ======================================== Energy: -1.14552688243525 Energy: -1.0617230175012544 Energy: -1.061429198254966 Energy: -0.9451705543724441 Energy: -1.0617230175012544 Energy: -1.0614291982590713 Energy: -1.1455268824414087 Energy: -1.0617230174950958 Energy: -1.0614291982631772 Energy: -0.9451263966823111 Energy: -0.7833909311589976 Energy: -1.3930920459694909 Energy: -1.1282819696785609 Energy: -0.7833909311548919 Energy: -1.3930920459735965 Energy: -1.1282819696785609 Energy: -0.7833909311528392 Energy: -1.3930920459735965 Energy: -1.1282819696744553 Energy: -0.7833909311548919 Energy: -1.0206340419644477 Energy: -0.8076912634793287 Energy: -0.8682079972354986 Energy: -1.0973171624313098 Energy: -0.807691263270053 Energy: -0.8983761485345367 Energy: -1.0206340419706061 Energy: -0.807691263335706 Energy: -0.8682079969666909 Energy: -1.019216973748211 Energy: -1.2402442343425666 Energy: -1.241962170186488 Energy: -1.1816433608156587 Energy: -1.2402442343364082 Energy: -1.2419621701946992 Energy: -1.1816433608197643 Energy: -1.240244234338461 Energy: -1.2419621701946992 Energy: -1.1816433608177113 Energy: -1.2402442343425666 Energy: -0.7962709674718631 Energy: -1.2140699608463614 Energy: -1.1229418726165308 Energy: -0.7962709695196828 Energy: -1.214069960840203 Energy: -1.1229418722574365 Energy: -0.7962709669137571 Energy: -1.214069960840203 Energy: -1.1229419110918835 Energy: -0.7962709690354036 Energy: -0.9075348283432939 Energy: -1.0087991710901374 Energy: -1.2455708341093608 Energy: -0.9788288411852891 Energy: -1.0087991710860318 Energy: -1.2455710745275104 Energy: -0.9075348283473995 Energy: -1.0087991710819635 Energy: -1.2455709871654193 Energy: -0.978828841187342 Energy: -1.302236729736726 Energy: -1.195648760874454 Energy: -1.2850154353659795 Energy: -1.3024172256690492 Energy: -1.195648760874454 Energy: -1.2850154353659795 Energy: -1.302236729740832 Energy: -1.195648760874454 Energy: -1.2850154353659795 Energy: -1.2947191649102179 Energy: -1.0660773312309475 Energy: -0.8958619343797681 Energy: -0.9163554260594619 Energy: -1.0690344809769845 Energy: -0.8958619342504777 Energy: -0.9163554260594619 Energy: -1.066077331485385 Energy: -0.8958619345480249 Energy: -0.9163554260594619 Energy: -1.069034480958509 Energy: -0.9296458482834236 Energy: -0.9439018080557195 Energy: -0.6207458518142401 Energy: -0.9293861270166562 Energy: -0.943901808051614 Energy: -0.620745851816293 Energy: -0.9296458482813706 Energy: -0.943901808051614 Energy: -0.6207458518183459 Energy: -0.929386127018709 Energy: -0.9387092724703305 Energy: -1.267975837515937 Energy: -1.3045110784572 Energy: -0.9386831924261435 Energy: -1.267975837515937 Energy: -1.3045110784572 Energy: -0.9387092724723833 Energy: -1.267975837515937 Energy: -1.3045110784551472 Energy: -0.9386831924281963 Energy: -1.0973526906017197 Energy: -1.0753918889706735 Energy: -1.2932119536718565 Energy: -1.0973526906017197 Energy: -0.9862535880950176 Energy: -1.2932119536698035 Energy: -1.0973526906017197 Energy: -1.0753918998724592 Energy: -1.2932119536698035 Energy: -1.097352690599667 Energy: -1.0527559363527803 Energy: -0.7762961916093333 Energy: -1.3094643224461942 Energy: -0.9037454680088133 Energy: -0.7847328432977759 Energy: -1.309464322448247 Energy: -1.0527556916194514 Energy: -0.7762961916072805 Energy: -1.3094643224400357 Energy: -0.9037571827363544 Energy: -1.405067683174114 Energy: -1.3114110110821835 Energy: -0.8057221186710137 Energy: -1.405067683172061 Energy: -1.3114110110842363 Energy: -0.8057221186730665 Energy: -1.4050676831700082 Energy: -1.3114110110842363 Energy: -0.8057221186751193 Energy: -1.4050676831679554 Energy: -0.6752336823046794 Energy: -1.0507871875702177 Energy: -0.942373173276599 Energy: -0.6752336823087851 Energy: -1.0507871875681651 Energy: -0.9423731732663349 Energy: -0.6752336823087851 Energy: -1.0507871875702177 Energy: -0.9423731732683875 Energy: -0.6752336823067322 Energy: -0.8048225585688183 Energy: -0.8814274320618134 Energy: -1.1901881141617023 Energy: -0.804901445781358 Energy: -0.8814274320536022 Energy: -1.190188114317642 Energy: -0.8690777213712461 Energy: -0.8814274320577078 Energy: -1.1901881141329627 Energy: -0.8693081522231965 Energy: -1.180233905828146 Energy: -1.2311373764941573 Energy: -1.1795404787445538 Energy: -1.180233905828146 Energy: -1.1844376221827382 Energy: -1.1795404787363426 Energy: -1.180233905826093 Energy: -1.2311373764941573 Energy: -1.1795404787486594 Energy: -1.1802339058240403 Energy: -1.2942917545390045 Energy: -0.9611396685042272 Energy: -0.9735831186903388 Energy: -1.2942917545348989 Energy: -0.9611396685062802 Energy: -0.9735831186964972 Energy: -1.2942917545369519 Energy: -0.9611396685083328 Energy: -0.9735831186944442 Energy: -1.2942917545369519 Energy: -1.1192048171304734 Energy: -0.923037285455992 Energy: -0.8636098362798907 Energy: -1.1192048171325264 Energy: -0.9230372854662188 Energy: -0.8636098328614213 Energy: -1.119204817134579 Energy: -0.9230372854600976 Energy: -0.8636098386149933 Energy: -1.1192048171325264 Energy: -1.279046902429058 Energy: -1.2409560842320133 Energy: -1.2414995188541957 Energy: -1.2790469024249898 Energy: -1.2407770551975568 Energy: -1.2416317887895942 Energy: -1.279046902422937 Energy: -1.2409560842402243 Energy: -1.2414995188500901 Energy: -1.2790469024249898 Energy: -1.1751350560263134 Energy: -0.7773929020996257 Energy: -1.0859993673382369 Energy: -1.1751350565064498 Energy: -0.7775211120527579 Energy: -1.085999367334131 Energy: -1.1751350554004645 Energy: -0.7773538722650373 Energy: -1.0859993673320785 Energy: -1.1751350560509102 Energy: -1.1350736462439057 Energy: -1.3070189701759034 Energy: -1.1693363744841168 Energy: -1.1350736462439057 Energy: -1.3070189701861674 Energy: -1.1693363744779581 Energy: -1.1350736462500643 Energy: -1.3070189701861674 Energy: -1.169336374465641 Energy: -1.1350736462480113 Energy: -1.1773614124375962 Energy: -1.0198221989689569 Energy: -1.1526155307271768 Energy: -1.177361412439649 Energy: -1.0198221989689569 Energy: -1.095154976071953 Energy: -1.1773614124375962 Energy: -1.0198221989710095 Energy: -1.152615530725124 Energy: -1.1773614124355432 Energy: -0.9751827468117398 Energy: -1.4654843845243992 Energy: -0.716585746546901 Energy: -0.9751827468014758 Energy: -1.4654843845264522 Energy: -0.716585746546901 Energy: -0.9751827468137926 Energy: -1.4654843845223464 Energy: -0.716585746544848 Energy: -0.9751827468096871 Energy: -0.8125607674133866 Energy: -0.9730909085268408 Energy: -0.9403461068938357 Energy: -0.8125608025359226 Energy: -0.9730909085268408 Energy: -0.9403461068979413 Energy: -0.8125608206727456 Energy: -0.9730909085247879 Energy: -0.9403461068917828 Energy: -0.8125608744574029 Energy: -1.2404902732010374 Energy: -0.8809905353821678 Energy: -1.1994997147282813 Energy: -1.2404902732010374 Energy: -0.8809905353801148 Energy: -1.1994997147282813 Energy: -1.2404902731989844 Energy: -0.8809905353801148 Energy: -1.199499714730334 Energy: -1.2404902731969314 Energy: -1.2797426944987378 Energy: -1.3073417233479918 Energy: -1.0081469799893736 Energy: -1.2794242562725713 Energy: -1.3073417233459392 Energy: -1.00814697995246 Energy: -1.2801896179437933 Energy: -1.3073417233459392 Energy: -1.0081469799708982 Energy: -1.2792792715950771 Energy: -1.1573568619896466 Energy: -0.8195758591127659 Energy: -0.9750413610134215 Energy: -1.1573568619937522 Energy: -0.8195762315220444 Energy: -0.8800941476041398 Energy: -1.1573568619916992 Energy: -0.8195755317080051 Energy: -0.9750413610093158 Energy: -1.1573568619896466 Energy: -1.2008113981898663 Energy: -1.4758388621050853 Energy: -1.295237640399407 Energy: -1.2008113981898663 Energy: -1.4758388621071383 Energy: -1.29523764040146 Energy: -1.2008113981837079 Energy: -1.4758388621071383 Energy: -1.29523764040146 Energy: -1.2008113981857607 Energy: -0.9376569111070777 Energy: -0.8445241032354747 Energy: -1.120685520764541 Energy: -0.9376569111070777 Energy: -0.8445241031369765 Energy: -1.0677927028382779 Energy: -0.9376569111070777 Energy: -0.8445241030303045 Energy: -1.1206854682828653 Energy: -0.9376569111070777 Energy: -1.0301984828296626 Energy: -0.9930358636213376 Energy: -0.9311210680389946 Energy: -1.0301984891290614 Energy: -0.9930358636316018 Energy: -0.932299866618122 Energy: -1.030198512736279 Energy: -0.9930358636295489 Energy: -0.9311210680410476 Energy: -1.03019850430497 Energy: -1.1802406274922153 Energy: -1.2434442616231536 Energy: -0.9438270383019343 Energy: -1.179658791313747 Energy: -1.143205637419083 Energy: -0.9472145725207891 Energy: -1.1802406274983739 Energy: -1.2434442616252062 Energy: -0.9438270383183568 Energy: -1.3135713585727287 Energy: -0.8836892952855826 Energy: -1.3112398062502046 Energy: -1.1411108213475414 Energy: -1.0169352654903678 Energy: -1.311239806248152 Energy: -1.141110821343436 Energy: -0.8837008698984594 Energy: -1.311239806248152 Energy: -1.141110821308538 Energy: -1.0169352655067903 Energy: -0.963847378138556 Energy: -1.1291836826705706 Energy: -0.713069425296692 Energy: -0.7826842532760504 Energy: -1.1291836826418309 Energy: -0.6741126518703655 Energy: -0.9638473781098164 Energy: -1.1291836826049173 Energy: -0.7130694252987447 Energy: -0.7826842532760504 Energy: -1.3114820265846296 Energy: -1.230437723463359 Energy: -1.3064066807752508 Energy: -1.3114820265846296 Energy: -1.2304377234674644 Energy: -1.3064066807752508 Energy: -1.311482026588735 Energy: -1.2304377234654114 Energy: -1.3064066807752508 Energy: -1.311482026588735 Energy: -0.9992286061756456 Energy: -0.8990846517591009 Energy: -0.8089553007995658 Energy: -0.9992286061776985 Energy: -0.8990846618360635 Energy: -0.8089553008652188 Energy: -0.9992286061776985 Energy: -0.8990846472408046 Energy: -0.8089553008241623 Energy: -0.9992286061735929 Energy: -0.9884360276490237 Energy: -1.0860315518197203 Energy: -1.3177287168882044 Energy: -0.9884360276490237 Energy: -1.0860316711711078 Energy: -1.3177287168882044 Energy: -0.9884360276490237 Energy: -1.0860317826841899 Energy: -1.3177287168861518 Energy: -0.9884360276510764 Energy: -1.1128227739998615 Energy: -1.0599068957751554 Energy: -1.0627320422560906 Energy: -1.1132539783459936 Energy: -1.0599068957751554 Energy: -1.0627320422560906 Energy: -1.1128227739998615 Energy: -1.0599068957731026 Energy: -1.0627320422581434 Energy: -1.1132539783480464 Energy: -1.0245083778244153 Energy: -1.2870320425326973 Energy: -1.2941144003449732 Energy: -1.0245083777751849 Energy: -1.287032042526539 Energy: -1.2941144003490788 Energy: -1.0245083777567092 Energy: -1.2870320425326973 Energy: -1.2941144003531841 Energy: -1.0245083778203095 Energy: -0.8235989633207316 Energy: -0.9940375963199954 Energy: -1.0157819277941507 Energy: -0.8032484552308388 Energy: -0.9940375998718609 Energy: -1.0157819219318538 Energy: -0.8235990077938299 Energy: -0.9940375975532182 Energy: -1.0157819206822456 Energy: -0.8032484552287861 Energy: -1.2402936536173288 Energy: -1.2423132239613963 Energy: -1.2798896244007307 Energy: -1.2404068510322293 Energy: -1.2422229924402535 Energy: -1.2798896244048363 Energy: -1.2402936536173288 Energy: -1.2423132239696077 Energy: -1.2798896244007307 Energy: -1.2404068510342818 Energy: -0.8641131771504407 Energy: -1.2899857703952426 Energy: -1.167476512065406 Energy: -0.8641130849786648 Energy: -1.2899857703952426 Energy: -1.1674765120818287 Energy: -0.8641131685878255 Energy: -1.2899857703952426 Energy: -1.1674765120551418 Energy: -0.8641130578893772 Energy: -0.8019290516479 Energy: -0.9865226123647961 Energy: -1.1394471067684087 Energy: -0.8019290516499528 Energy: -0.9865226123442677 Energy: -1.1394471067684087 Energy: -0.8019290516437942 Energy: -0.9865226122601396 Energy: -1.139447106764303 Energy: -0.801929051645847 Energy: -1.221491446211282 Energy: -1.0612962685156815 Energy: -1.302855220746526 Energy: -1.221169462861857 Energy: -1.0930532468911491 Energy: -1.2895883287756005 Energy: -1.221491446211282 Energy: -1.0612962685300513 Energy: -1.2895883287714947 Energy: -1.2753048354739727 Energy: -1.4653716212053027 Energy: -0.7451631509474769 Energy: -1.0292890076976284 Energy: -1.4653716212073555 Energy: -0.7451631509515825 Energy: -1.029289007416541 Energy: -1.4653716212053027 Energy: -0.7451631509474769 Energy: -1.0292890074103824 Energy: -1.4653716212053027 Energy: -0.9717944995994733 Energy: -0.8803891889160578 Energy: -0.7781190185326299 Energy: -0.9717944995994733 Energy: -0.8803891889140049 Energy: -0.7781198591138321 Energy: -0.9717944996015261 Energy: -0.8803891889140049 Energy: -0.7781198743574838 Energy: -0.971794499603579 Energy: -0.8878103601648745 Energy: -1.23792673934889 Energy: -1.2835484407411113 Energy: -0.8878103601689801 Energy: -1.2379267393468374 Energy: -1.2835484407431643 Energy: -0.8878103601669273 Energy: -1.23792673934889 Energy: -1.2835484407431643 Energy: -0.8878103601628217 Energy: -1.3087360433842332 Energy: -1.0482223087082065 Energy: -1.2106953846563264 Energy: -1.3087360433883388 Energy: -1.0621875045466127 Energy: -1.2106954577453395 Energy: -1.3087360433903916 Energy: -1.0482223088087574 Energy: -1.2106952911159161 Energy: -1.3087360433842332 Energy: -0.8211990757594019 Energy: -0.9827047321142495 Energy: -1.154250188975943 Energy: -0.8211990757840356 Energy: -0.9788713520168514 Energy: -1.154250188965679 Energy: -0.8211990757286469 Energy: -0.9827047321142495 Energy: -1.154250188977996 Energy: -0.8211990757040131 Energy: -1.4758415834666134 Energy: -1.2948545973596879 Energy: -1.1898322835696906 Energy: -1.4758415834748244 Energy: -1.2948545973555823 Energy: -1.1898322835696906 Energy: -1.4758415834748244 Energy: -1.2948545973576353 Energy: -1.189832283575849 Energy: -1.4758415834707188 Energy: -0.9577986807088131 Energy: -1.0695485586614535 Energy: -0.9201998713952693 Energy: -0.9577986808339978 Energy: -1.052668724784754 Energy: -0.9201998713911634 Energy: -0.9577986805528734 Energy: -1.069548558663506 Energy: -0.9201998713891107 Energy: -0.9577986806985864 Energy: -0.8103936198288787 Energy: -0.9312726036185075 Energy: -0.7617520532323254 Energy: -0.8103936198391428 Energy: -0.931234832304216 Energy: -0.761752052774733 Energy: -0.8103936198432484 Energy: -0.9312726036205604 Energy: -0.7617520524546422 Energy: -0.8103936198411956 Energy: -1.1796353111908242 Energy: -0.9784902651795205 Energy: -1.1241777876263805 Energy: -1.179635311192877 Energy: -0.9737768912494535 Energy: -1.1241777876325392 Energy: -1.1796353111908242 Energy: -0.9784902651815733 Energy: -1.1241777876304861 Energy: -1.1796353111887716 minimum gb energy = -1.4758415834748244 eV minimum distance = 2.29294854258545 Angstroms sigma value = 165 ======================================== theta = 44.41530859719298 ======================================== Energy: -0.8945780289728229 Energy: -0.7300565447987164 Energy: -0.7301706157498397 Energy: -0.8945728683475331 Energy: -0.7310896812976956 Energy: -0.7298681311616588 Energy: -0.8945756035795948 Energy: -0.7306704412500051 Energy: -0.7297785304147049 Energy: -0.8945755263792788 Energy: -0.8288113106793384 Energy: -0.8275736059280822 Energy: -0.7730770018393289 Energy: -0.8288280892840176 Energy: -0.8275704581306047 Energy: -0.7731035751759502 Energy: -0.8288272650575599 Energy: -0.8275786632674182 Energy: -0.7730819311898375 Energy: -0.8288361618018607 Energy: -0.8749554276519296 Energy: -0.3923691978386728 Energy: -0.9597926667021935 Energy: -0.8749727598089518 Energy: -0.3923756547391118 Energy: -0.9597924000708532 Energy: -0.8749661721210341 Energy: -0.39237183281734184 Energy: -0.9598078656194942 Energy: -0.8749700624194524 Energy: -0.5624313250974259 Energy: -0.732085018376755 Energy: -0.901740097471742 Energy: -0.5624313250974259 Energy: -0.732051896538013 Energy: -0.9017180070829462 Energy: -0.5624313250981307 Energy: -0.7321242026542706 Energy: -0.901694787671211 Energy: -0.5624313250988353 Energy: -0.960703754472737 Energy: -0.6791955145597285 Energy: -0.9596468708086163 Energy: -0.9607050236598513 Energy: -0.6791955145576143 Energy: -0.9596617542777358 Energy: -0.9603706119331691 Energy: -0.6791955145597285 Energy: -0.9595905465229014 Energy: -0.9603583827123654 Energy: -0.7984787595086948 Energy: -0.5690374395793456 Energy: -0.7209941128175708 Energy: -0.7984973847540311 Energy: -0.5690477108402688 Energy: -0.7209737952553286 Energy: -0.7984941958609106 Energy: -0.5690513353617481 Energy: -0.7209756474969403 Energy: -0.7984845160688905 Energy: -0.6769520050506067 Energy: -0.6531476656237816 Energy: -0.7265261662359622 Energy: -0.6769520050534256 Energy: -0.6531434666896493 Energy: -0.7265372736731741 Energy: -0.6769520050534256 Energy: -0.6531459877265006 Energy: -0.7265530956049584 Energy: -0.6769520050513114 Energy: -0.4185884159683623 Energy: -0.828338236342887 Energy: -0.8283563664582655 Energy: -0.4185884159697718 Energy: -0.8283452147294778 Energy: -0.828352849308375 Energy: -0.4185884159711813 Energy: -0.8283511564272925 Energy: -0.8283486875222517 Energy: -0.41858841596906704 Energy: -0.6776953318627895 Energy: -0.7265599520375401 Energy: -0.652919814278805 Energy: -0.6776953318620847 Energy: -0.7265652675093702 Energy: -0.6529201659592169 Energy: -0.6776953318613801 Energy: -0.7265692093697204 Energy: -0.6529170534006712 Energy: -0.6776953318634942 Energy: -0.7961639350431843 Energy: -0.7209905074423448 Energy: -0.5976539021831135 Energy: -0.796161695846287 Energy: -0.7209766792173621 Energy: -0.5978301329711441 Energy: -0.7961648846724572 Energy: -0.7209771563055225 Energy: -0.5976418863643033 Energy: -0.7957338650624821 Energy: -0.9603551042697025 Energy: -0.9596763246232279 Energy: -0.6795145772803353 Energy: -0.960293244563192 Energy: -0.9596735222986827 Energy: -0.6795145772796306 Energy: -0.9603513525377494 Energy: -0.9596749274219796 Energy: -0.6795145772803353 Energy: -0.9603347485929966 Energy: -0.5624188898478131 Energy: -0.9038378078641893 Energy: -0.7322725796744357 Energy: -0.5624188898485177 Energy: -0.9038389931194377 Energy: -0.7322636399981313 Energy: -0.5624188898478131 Energy: -0.9039475568346319 Energy: -0.7322103028483501 Energy: -0.5624188898499274 Energy: -0.8749740371561248 Energy: -0.9597810091918126 Energy: -0.3922839760330257 Energy: -0.8749780733027043 Energy: -0.9597734161431267 Energy: -0.39227790324482203 Energy: -0.8749758595715941 Energy: -0.9597715335505332 Energy: -0.39226389005763657 Energy: -0.8749801594352851 Energy: -0.8288102578923103 Energy: -0.7731905855049575 Energy: -0.8275285269029278 Energy: -0.8288056361292464 Energy: -0.7731969031372663 Energy: -0.8275196293196659 Energy: -0.8288192267347362 Energy: -0.7732224953433688 Energy: -0.827518806813415 Energy: -0.8288197253692388 Energy: -0.8945892394121066 Energy: -0.7310431163626978 Energy: -0.7303478946418998 Energy: -0.8945760095579322 Energy: -0.7310305879039548 Energy: -0.7297527679978292 Energy: -0.8945784986835068 Energy: -0.7310755975155959 Energy: -0.729793336839128 Energy: -0.8945828541448564 minimum gb energy = -0.9607050236598513 eV minimum distance = 2.28625194184515 Angstroms sigma value = 41 ======================================== theta = 52.20027756457278 ======================================== Energy: -1.5581253897674117 Energy: -1.7924378085202088 Energy: -1.78839473905777 Energy: -1.61557114317589 Energy: -1.792337095701601 Energy: -1.788383222952126 Energy: -1.558125389761943 Energy: -1.7924599123753426 Energy: -1.7883791173875023 Energy: -1.6153341415166387 Energy: -1.6279097668101254 Energy: -1.84688039399674 Energy: -1.6040000351129229 Energy: -1.6279097667909852 Energy: -1.8468803939940055 Energy: -1.6040000351757628 Energy: -1.6279097667909852 Energy: -1.84688039399674 Energy: -1.6040000350200054 Energy: -1.6279097667909852 Energy: -1.822558747796056 Energy: -1.8408038639890614 Energy: -1.823166972874759 Energy: -1.921300605953879 Energy: -1.8408038639945299 Energy: -1.9958069158974152 Energy: -1.822558770256871 Energy: -1.8408038639890614 Energy: -1.6470882055778162 Energy: -2.026847745158893 Energy: -1.461440846207528 Energy: -1.4578719480958817 Energy: -1.7523738261641815 Energy: -1.4614408462731021 Energy: -1.4578719479100464 Energy: -1.7520235855533433 Energy: -1.461440829029844 Energy: -1.4578719480056983 Energy: -1.7523738261641815 Energy: -1.4614408288522118 Energy: -1.7481413731587159 Energy: -1.6215887059750773 Energy: -1.7483559075430801 Energy: -1.7481413553224059 Energy: -1.621588705988749 Energy: -1.7544659881750373 Energy: -1.748141345171563 Energy: -1.6215887060024208 Energy: -1.7483559075403459 Energy: -1.7481413509521446 Energy: -1.7386354936401893 Energy: -1.559390044650819 Energy: -1.6418171191362465 Energy: -1.7386354936401893 Energy: -1.5593900446180071 Energy: -1.6418171191444495 Energy: -1.7386354936429238 Energy: -1.5593900447081905 Energy: -1.6418171191417152 Energy: -1.7386354936401893 Energy: -1.7550638079918712 Energy: -1.847620775624241 Energy: -1.5323173872904112 Energy: -1.7550638079918712 Energy: -1.847620775624241 Energy: -1.5323173873177547 Energy: -1.7550638079918712 Energy: -1.8476207756269751 Energy: -1.5323173873068172 Energy: -1.7550638079918712 Energy: -1.6466397225226161 Energy: -1.4179721810425774 Energy: -1.7777768495747417 Energy: -1.6466397536610144 Energy: -1.4182434994196655 Energy: -1.7777768495747417 Energy: -1.6466397979020435 Energy: -1.4179721810534651 Energy: -1.777776849577476 Energy: -1.6466397265184227 Energy: -1.6452325847688174 Energy: -1.4398793932532439 Energy: -2.092999806576025 Energy: -1.6452325847660834 Energy: -1.4398793933215528 Energy: -2.259503269975233 Energy: -1.6452325847715519 Energy: -1.4398793933188183 Energy: -2.0929998031295707 Energy: -1.6452325847660834 Energy: -1.8457553565006806 Energy: -1.0495147210970353 Energy: -1.9235820967269186 Energy: -1.8457553565034148 Energy: -1.664744508626616 Energy: -1.8041799093782054 Energy: -1.8457553565006806 Energy: -1.0495147210396638 Energy: -1.9235820967214494 Energy: -1.8457553565006806 Energy: -1.8468489645470325 Energy: -1.7071911522788072 Energy: -1.499038378504971 Energy: -1.8468489645497668 Energy: -1.7165568428438187 Energy: -1.4823577110062591 Energy: -1.8468489645470325 Energy: -1.707191153382981 Energy: -1.4990383787263526 Energy: -1.8468489645470325 Energy: -1.8424336289963212 Energy: -1.5886828647473565 Energy: -1.3533513839893465 Energy: -1.8424336289990557 Energy: -1.7491130537685553 Energy: -1.353309110336056 Energy: -1.8424336289990557 Energy: -1.5886828647528253 Energy: -1.3533071529245844 Energy: -1.8424336289963212 Energy: -1.7762527577803247 Energy: -1.7386409605501358 Energy: -1.4616156846661361 Energy: -1.7762352585521293 Energy: -1.7386876534346054 Energy: -1.4616156846688704 Energy: -1.77625193988595 Energy: -1.7386409605474014 Energy: -1.461615684674339 Energy: -1.776248245035465 Energy: -1.7891594459193236 Energy: -1.7307347695866118 Energy: -1.7381925241685277 Energy: -1.7891587425918585 Energy: -1.7309732601103385 Energy: -1.7381925241767306 Energy: -1.7891469014362287 Energy: -1.7307388831237585 Energy: -1.7381925241739964 Energy: -1.7891601405718893 Energy: -1.8465752074532724 Energy: -1.5441129620625174 Energy: -1.6356219822013092 Energy: -1.846575207456007 Energy: -1.5433816878446405 Energy: -1.6356219821931062 Energy: -1.8465752074505382 Energy: -1.5441684519724999 Energy: -1.6356219821821687 Energy: -1.8465752074532724 Energy: -1.840937495818809 Energy: -1.6076603329330261 Energy: -1.2274296136088916 Energy: -1.8409374958215434 Energy: -1.6076603329330261 Energy: -1.2274297294303143 Energy: -1.840937495818809 Energy: -1.6076603329357606 Energy: -1.2274302394687926 Energy: -1.8409374958160747 Energy: -1.547629996417951 Energy: -2.259891857035403 Energy: -1.856934531453504 Energy: -1.5476299963824045 Energy: -1.9231510179432505 Energy: -1.8631988939170776 Energy: -1.5476299963878732 Energy: -2.259891857010794 Energy: -1.8565540803290388 Energy: -1.5476299963878732 Energy: -1.5178788522475168 Energy: -2.2598266380129286 Energy: -1.3830541599801558 Energy: -1.7699225589160317 Energy: -2.093987762355975 Energy: -1.383054159671325 Energy: -1.5178789570489764 Energy: -2.2598266379938377 Energy: -1.3830541597396337 Energy: -1.7698960210708772 Energy: -1.6027325089881141 Energy: -1.823860192826941 Energy: -1.8407961990191446 Energy: -1.602731791330899 Energy: -1.8238601928242066 Energy: -1.8407961990164599 Energy: -1.6027327430361291 Energy: -1.8238601928187876 Energy: -1.8407961990164599 Energy: -1.6027326948894765 Energy: -1.7541423430235143 Energy: -1.3494063156715026 Energy: -1.8472124867635076 Energy: -1.7263013464110653 Energy: -1.3494022213427053 Energy: -1.847212486758039 Energy: -1.7541423430180456 Energy: -1.3493935886706099 Energy: -1.8472124867607733 Energy: -1.726301346416534 Energy: -1.7255298424928958 Energy: -1.7898496594371673 Energy: -1.7335360410006673 Energy: -1.7253705683467264 Energy: -1.790141374748428 Energy: -1.7335360544722342 Energy: -1.7255298424928958 Energy: -1.789887311471721 Energy: -1.7335359752745827 Energy: -1.7253705683412577 Energy: -1.5605738500570132 Energy: -1.7556109463836438 Energy: -1.6459599796287612 Energy: -1.5605738500788877 Energy: -1.7556109463781753 Energy: -1.6459599796314954 Energy: -1.5605738500542787 Energy: -1.7556109463836438 Energy: -1.6459599796314954 Energy: -1.5605738500761532 Energy: -1.2902084298753786 Energy: -1.5885596605171979 Energy: -1.7652456717028902 Energy: -1.2902201368239237 Energy: -1.5885596605171979 Energy: -1.7652456717056244 Energy: -1.2901805500217645 Energy: -1.5885596605171979 Energy: -1.7652456716892182 Energy: -1.2901528695520166 Energy: -2.138668237778532 Energy: -1.4904563035817397 Energy: -1.8464190387000758 Energy: -2.138668597039015 Energy: -1.4904563035161655 Energy: -1.8464190387000758 Energy: -2.138668621079529 Energy: -1.4904563035899425 Energy: -1.8464190387055446 Energy: -2.1386687710102787 Energy: -1.6952084836519274 Energy: -1.4173417096746905 Energy: -1.8409601727026306 Energy: -1.6952084836464587 Energy: -1.4173177063529507 Energy: -1.8409601727026306 Energy: -1.6952084836601304 Energy: -1.417323182555507 Energy: -1.8409601726998963 Energy: -1.695208483657396 Energy: -2.09391824257217 Energy: -1.5651695666491257 Energy: -1.642418822610232 Energy: -2.2598132996950637 Energy: -1.5651695666463912 Energy: -1.642418822602029 Energy: -2.0939182425694356 Energy: -1.5651695666463912 Energy: -1.642418822602029 Energy: -2.2598132997005322 Energy: -1.7060490927026697 Energy: -1.8403114510508833 Energy: -1.603028083276576 Energy: -1.7060490927136072 Energy: -1.8403114510508833 Energy: -1.6030280836674367 Energy: -1.7060490927081384 Energy: -1.8403114510508833 Energy: -1.6030280848508565 Energy: -1.7060490927054042 Energy: -1.7469727586909882 Energy: -1.6095788517615583 Energy: -1.7382024650403838 Energy: -1.7469751908754854 Energy: -1.6095791464356775 Energy: -1.726082874855548 Energy: -1.7469735038433751 Energy: -1.6095777448561193 Energy: -1.7382024650376493 Energy: -1.7469751347699816 Energy: -1.9507814537810702 Energy: -1.4952043704569198 Energy: -1.7386785607045774 Energy: -1.9507814537838046 Energy: -1.495204370465073 Energy: -1.7384474720851535 Energy: -1.950781453778336 Energy: -1.4952043704569198 Energy: -1.7386785607073116 Energy: -1.9507814537810702 Energy: -1.7316002683964644 Energy: -1.3097528351353167 Energy: -1.5479276598541258 Energy: -1.7316002684046672 Energy: -1.3097528351243795 Energy: -1.547927660264077 Energy: -1.7316002684019332 Energy: -1.3097528351298482 Energy: -1.547927660250455 Energy: -1.7316002683991987 Energy: -1.7380058445973925 Energy: -1.5368901352821385 Energy: -1.5848023770751993 Energy: -1.7380058445973925 Energy: -1.5368901352794042 Energy: -1.5848023769467354 Energy: -1.7380058445973925 Energy: -1.5368901352876072 Energy: -1.5848023771872575 Energy: -1.738005844594658 Energy: -1.666398530126768 Energy: -1.6982479172524572 Energy: -1.8192763819528104 Energy: -1.666398530126768 Energy: -1.6982479180587378 Energy: -1.8192763805835555 Energy: -1.6663985301295023 Energy: -1.6982479173918585 Energy: -1.8192763792060473 Energy: -1.6663985301295023 Energy: -1.7273414806109202 Energy: -1.8466759567207534 Energy: -1.6517221380084222 Energy: -1.727349370041034 Energy: -1.8466759567207534 Energy: -1.651798593152955 Energy: -1.7276745229182702 Energy: -1.8466759567234876 Energy: -1.651765216387932 Energy: -1.7273427194386353 Energy: -1.696663365710427 Energy: -1.7335444596120342 Energy: -2.09129998452186 Energy: -1.6965717095938133 Energy: -1.733543750607893 Energy: -2.258582655980231 Energy: -1.6965525490139262 Energy: -1.7335444737122494 Energy: -2.091299984546469 Energy: -1.6965858863919598 Energy: -1.8467303762179188 Energy: -1.5550174742291292 Energy: -1.6901960316995945 Energy: -1.8467303762179188 Energy: -1.7244763032970956 Energy: -1.5280711997504315 Energy: -1.8467303762151845 Energy: -1.5550174742892844 Energy: -1.6901960316913913 Energy: -1.8467303762151845 Energy: -1.8406531773419479 Energy: -1.6936241069452602 Energy: -1.935829449160982 Energy: -1.8406531773446821 Energy: -1.693348387594192 Energy: -2.1697640224393226 Energy: -1.8406531773419479 Energy: -1.6936241055349903 Energy: -1.935829449166451 Energy: -1.8406531773419479 Energy: -1.5867716910822136 Energy: -1.905100502399274 Energy: -1.8492162212621057 Energy: -1.586771604472379 Energy: -1.9049549742131089 Energy: -1.8492158255718898 Energy: -1.5867718719901847 Energy: -1.9051005023965395 Energy: -1.8492157445813604 Energy: -1.5867718932237809 Energy: -1.581940655381983 Energy: -1.7546689146669332 Energy: -1.4788114969890724 Energy: -1.5819224569123127 Energy: -1.7544466221137183 Energy: -1.4788114966911792 Energy: -1.5819392650519726 Energy: -1.7546689146696675 Energy: -1.4788114970300874 Energy: -1.5819437616932945 Energy: -1.6186234300957445 Energy: -1.5533638544856359 Energy: -1.7515859862145944 Energy: -1.6186234300984788 Energy: -1.5533638544883703 Energy: -1.7515859862145944 Energy: -1.6186234300957445 Energy: -1.5533638544829016 Energy: -1.7515859862145944 Energy: -1.6186234300930102 minimum gb energy = -2.259891857035403 eV minimum distance = 2.2611423679702 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: -1.1661333400596425 Energy: -2.7884204558479007 Energy: -2.7894557884079907 Energy: 0.42235012353865825 Energy: -2.788420455844301 Energy: -2.7894557884112365 Energy: -1.1661290052195898 Energy: -2.7884204558494945 Energy: -2.789455788408994 Energy: 0.42235012338840744 Energy: -1.4271242807195166 Energy: -2.787660990601769 Energy: -2.7616059879861505 Energy: -1.6319259095979324 Energy: -2.787660990600175 Energy: -2.906067962076561 Energy: -1.5389219147814006 Energy: -2.7876609906014735 Energy: -2.7615272201836856 Energy: -1.631412331541283 Energy: -1.4436451985503647 Energy: -2.7863817825073744 Energy: -1.9525832297609893 Energy: -1.5799238535542908 Energy: -2.7863817825080233 Energy: -3.0868146751182053 Energy: -1.4436520874026608 Energy: -2.786381782502181 Energy: -1.9525832297573895 Energy: -1.5799389379069033 Energy: -1.5122632319381974 Energy: -2.7875130860468498 Energy: -3.0858372511185452 Energy: -1.5122632479085123 Energy: -2.787513086048797 Energy: -3.085837251113352 Energy: -1.512263236133771 Energy: -2.7875130860513937 Energy: -3.0858372511110503 Energy: -1.5122632010778863 Energy: -3.1751682638442498 Energy: -2.788501209508733 Energy: -3.1458226736138872 Energy: -3.1751678757624195 Energy: -2.7885012095132775 Energy: -3.14582267360775 Energy: -3.175168245692053 Energy: -2.788501209512628 Energy: -3.1458226736096973 Energy: -3.1751691707365546 Energy: -1.9265663104462376 Energy: -2.857724698373619 Energy: -3.087147492566034 Energy: -1.926590630621324 Energy: -2.85772473920094 Energy: -3.0871474925650304 Energy: -1.9265334684763713 Energy: -2.857724739365414 Energy: -3.087147492563083 Energy: -1.9265893015567812 Energy: -2.8564319111168457 Energy: -3.0851595257156004 Energy: -2.91560746078996 Energy: -2.856438045244134 Energy: -3.0851595257146567 Energy: -2.915607460780518 Energy: -2.8562377929962666 Energy: -3.0851595257088142 Energy: -2.91560746078996 Energy: -2.8564045938033096 Energy: -1.9485538153566189 Energy: -3.1448790715655055 Energy: -2.7950641730045596 Energy: -1.9488370568614102 Energy: -3.1448790715703447 Energy: -2.795064173124595 Energy: -1.9485417406793093 Energy: -3.1448790715745933 Energy: -2.795064172843981 Energy: -1.948605536551876 Energy: -1.547754296932527 Energy: -3.0870471460237887 Energy: -2.787550887400727 Energy: -1.5703361785953238 Energy: -3.087047146024084 Energy: -2.787550887404327 Energy: -1.573238479614001 Energy: -3.087047146027035 Energy: -2.787550887404327 Energy: -1.568371937531343 Energy: -1.537192026299081 Energy: -3.1457477021938494 Energy: -2.787717076037077 Energy: -1.5373017831147193 Energy: -3.145747702190604 Energy: -2.7877170760351295 Energy: -1.5392991799142013 Energy: -3.145747702192846 Energy: -2.7877170760341854 Energy: -1.5359470162813482 Energy: -1.6915826918172876 Energy: -2.917300497676151 Energy: -2.7905519578753446 Energy: -1.691582752487688 Energy: -2.917300497672905 Energy: -2.7905519578834888 Energy: -1.691590146239335 Energy: -2.917300497668715 Energy: -2.790551957883135 Energy: -1.6915742028528986 Energy: 0.4223500530644812 Energy: -2.7884204558494945 Energy: -2.789455788408345 Energy: 0.4223500536607633 Energy: -2.7884204558501433 Energy: -2.789455788412889 Energy: 0.4223500532656025 Energy: -2.7884204558494945 Energy: -2.789455788407342 Energy: 0.42235005702612155 Energy: -1.6319131747652766 Energy: -2.787660990602123 Energy: -2.7622051465162145 Energy: -1.6322840130225613 Energy: -2.7876609906014735 Energy: -2.7617963281969478 Energy: -1.631508304009544 Energy: -2.787660990600175 Energy: -2.761781417843617 Energy: -1.63147331428613 Energy: -1.5791996505170685 Energy: -2.7863817824933874 Energy: -1.9525832297635861 Energy: -1.5792015982419467 Energy: -2.7863817825076693 Energy: -1.952583229759042 Energy: -1.5792102006218496 Energy: -2.786381782502181 Energy: -1.952583229759042 Energy: -1.5791912646027177 Energy: -1.5122635375011773 Energy: -2.7875130860465545 Energy: -3.085837251121732 Energy: -1.5122634838045146 Energy: -2.7875130860474986 Energy: -3.0858372511146506 Energy: -1.5122635493940064 Energy: -2.787513086052692 Energy: -3.0858372511107555 Energy: -1.512263462486192 Energy: -3.175166798574286 Energy: -2.788501209509028 Energy: -3.145822673614832 Energy: -3.1751669712313424 Energy: -2.788501209512274 Energy: -3.145822673608694 Energy: -3.175167976220897 Energy: -2.788501209511979 Energy: -3.1458226736099926 Energy: -3.1751674928114832 Energy: -1.9268114360368864 Energy: -2.8577247425101757 Energy: -3.0871474925673326 Energy: -1.9268071034571461 Energy: -2.8577247416449056 Energy: -3.0871474925643816 Energy: -1.9268319516680827 Energy: -2.857724743490937 Energy: -3.0871474925627878 Energy: -1.926808322805437 Energy: -2.8564313902974012 Energy: -3.085159525716604 Energy: -2.9156074607922027 Energy: -2.856378041014308 Energy: -3.0851595257140074 Energy: -2.9156074607834683 Energy: -2.884204039136157 Energy: -3.085159525708165 Energy: -2.915607460785416 Energy: -2.8563888973199574 Energy: -1.9485834337979635 Energy: -3.1448790715638526 Energy: -2.7950641729263657 Energy: -1.9488121306799264 Energy: -3.1448790715690462 Energy: -2.7950641729772956 Energy: -1.9488231838166052 Energy: -3.144879071572292 Energy: -2.7950641730129986 Energy: -1.9485843085186558 Energy: -1.5740928236062985 Energy: -3.0870471460237887 Energy: -2.7875508874026744 Energy: -1.543898271064822 Energy: -3.0870471460234348 Energy: -2.787550887404327 Energy: -1.599453765670918 Energy: -3.08704714602733 Energy: -2.7875508874056254 Energy: -1.5423224087183551 Energy: -1.692557056667289 Energy: -1.8932987003806594 Energy: -2.787717076035779 Energy: -1.5398285207269053 Energy: -3.145747702191253 Energy: -2.787717076035779 Energy: -1.6925552836498658 Energy: -1.8932987003725155 Energy: -2.7877170760393786 Energy: -1.5398544935285698 Energy: -1.4544313020927335 Energy: -2.9173004976735544 Energy: -2.7905519578753446 Energy: -1.6915965915388096 Energy: -2.917300497671961 Energy: -2.7905519578815414 Energy: -1.448790593492335 Energy: -2.91730049766901 Energy: -2.790551957881187 Energy: -1.691597802367774 Energy: -1.1659228003770286 Energy: -2.788420455843003 Energy: -2.7894557884070466 Energy: 0.4223498836660255 Energy: -2.788420455844301 Energy: -2.7894557884118862 Energy: -1.1659299576279516 Energy: -2.7884204558494945 Energy: -2.789455788407342 Energy: 0.42234989215324836 Energy: -1.379119456895705 Energy: -2.787660990602123 Energy: -2.761493563204248 Energy: -1.6319377409954685 Energy: -2.787660990599821 Energy: -2.906537098929619 Energy: -1.5399156094553506 Energy: -2.787660990600175 Energy: -2.7613929228769516 Energy: -1.6313921848726498 Energy: -1.4433741553265935 Energy: -2.786381782509322 Energy: -1.952583229762583 Energy: -1.5797003852716083 Energy: -2.7863817825076693 Energy: -3.0868146751207433 Energy: -1.4433756830565718 Energy: -2.7863817825070205 Energy: -1.9525832297580388 Energy: -1.5797062515463898 Energy: -1.512265207270569 Energy: -2.7875130860474986 Energy: -3.0858372511188406 Energy: -1.5122658635358595 Energy: -2.7875130860462 Energy: -3.085837251122086 Energy: -1.5122634377833313 Energy: -2.7875130860549935 Energy: -3.0858372511201386 Energy: -1.5122653212547466 Energy: -3.1751633317370738 Energy: -2.788501209508084 Energy: -3.1458226736141826 Energy: -3.17517180533463 Energy: -2.788501209512923 Energy: -3.14582267360775 Energy: -3.1751639360314616 Energy: -2.788501209510976 Energy: -3.145822673609343 Energy: -3.1751640684040123 Energy: -1.9267391669557874 Energy: -2.8577247416837963 Energy: -3.087147492566978 Energy: -1.9267923123649473 Energy: -2.85772492427216 Energy: -3.087147492565385 Energy: -1.926666560833634 Energy: -2.8577249251186045 Energy: -3.0871474925624343 Energy: -1.9267467763132051 Energy: -2.8563312004169354 Energy: -3.085159525715306 Energy: -2.9156074607912585 Energy: -2.856374506154084 Energy: -3.0851595257123545 Energy: -2.9156074607831144 Energy: -2.8563027306037325 Energy: -3.0851595257071622 Energy: -2.915607460786065 Energy: -2.8563909692759877 Energy: -1.9491188373797426 Energy: -3.1448790715658004 Energy: -2.795064172696032 Energy: -1.948834518539517 Energy: -3.1448790715709936 Energy: -2.79506417255068 Energy: -1.9489520323417768 Energy: -3.1448790715735906 Energy: -2.7950641729782983 Energy: -1.9490389334077958 Energy: -1.5998727902765144 Energy: -3.0870471460237887 Energy: -2.7875508873994286 Energy: -1.6024060123627966 Energy: -3.0870471460234348 Energy: -2.787550887407219 Energy: -1.5406546254487423 Energy: -3.087047146027035 Energy: -2.7875508874033237 Energy: -1.571857345837295 Energy: -1.540026353997458 Energy: -3.1457477021947935 Energy: -2.787717076036782 Energy: -1.5401273462251768 Energy: -3.1457477021902496 Energy: -2.787717076035484 Energy: -1.5398545845729432 Energy: -3.145747702190604 Energy: -2.787717076037077 Energy: -1.5400256415106894 Energy: -1.6915795822863395 Energy: -2.9173004976735544 Energy: -2.7905519578750497 Energy: -1.6915712628916666 Energy: -2.917300497672905 Energy: -2.7905519578828395 Energy: -1.691579757464258 Energy: -2.9173004976693644 Energy: -2.7905519578837836 Energy: -1.6915794624753109 minimum gb energy = -3.17517180533463 eV minimum distance = 2.30991337400545 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: -1.147521273055975 Energy: -1.2623407669489202 Energy: -1.3397135154299513 Energy: -1.147521273054193 Energy: -1.2623407669471383 Energy: -1.3397135154281696 Energy: -1.1475212730524111 Energy: -1.2623407669453564 Energy: -1.3397135154281696 Energy: -1.1475212730577566 Energy: -1.0561347794320801 Energy: -1.0428099142378535 Energy: -1.1208316312819826 Energy: -1.056134779433862 Energy: -1.0428099143536413 Energy: -1.1208316312837645 Energy: -1.0561347794409894 Energy: -1.0428099145192888 Energy: -1.1208316312819826 Energy: -1.0561347794409894 Energy: -1.024103888693215 Energy: -0.979839457945185 Energy: -1.1342177132022235 Energy: -1.2579664916725446 Energy: -0.979839457945185 Energy: -1.1342177132164786 Energy: -1.0241038886914329 Energy: -0.979839457945185 Energy: -1.1933710781189006 Energy: -1.024103888693215 Energy: -1.1036674930503554 Energy: -1.0610352987647549 Energy: -0.9586294631126281 Energy: -1.1036674930467916 Energy: -1.0610352987647549 Energy: -0.9586294631126281 Energy: -1.1036674930557009 Energy: -1.0610352987665366 Energy: -0.9586294631090646 Energy: -1.1036674930521373 Energy: -1.0121964388060434 Energy: -0.9266545718894994 Energy: -1.0732324906343809 Energy: -1.0121964388096072 Energy: -0.9266545718859357 Energy: -1.0732384153676602 Energy: -1.0121964388060434 Energy: -0.926654571893063 Energy: -1.0732319312146545 Energy: -1.0121964388060434 Energy: -1.0209497306702662 Energy: -1.1067339740306403 Energy: -1.355843690330015 Energy: -1.0209497306684843 Energy: -1.1067339740306403 Energy: -1.35584369036387 Energy: -1.0209497306702662 Energy: -1.1067339740306403 Energy: -1.3558436903335784 Energy: -1.0209497306702662 Energy: -0.9656094095584721 Energy: -1.150551790658951 Energy: -1.3501128921085201 Energy: -0.9656094095602539 Energy: -1.150551790658951 Energy: -1.3501096176523633 Energy: -0.9656094095602539 Energy: -1.1505517906571692 Energy: -1.350111312897524 Energy: -0.9656094095566903 Energy: -1.1747389761045925 Energy: -1.1111473413033304 Energy: -1.0214143212200453 Energy: -1.174738976099247 Energy: -1.1111473413033304 Energy: -1.0214143212182634 Energy: -1.1747389761028106 Energy: -1.1111473413033304 Energy: -1.0214143212200453 Energy: -1.1747389761028106 Energy: -1.1606860552308025 Energy: -1.0661317702317752 Energy: -1.4097746317101656 Energy: -1.1606860552290206 Energy: -1.0661317702317752 Energy: -1.4097746317796254 Energy: -1.1606860552308025 Energy: -1.0661317702317752 Energy: -1.4097746318009752 Energy: -1.1606860552308025 Energy: -1.0610657881030392 Energy: -1.1374001706490018 Energy: -1.1970310716600594 Energy: -1.0610657881030392 Energy: -1.137396940708627 Energy: -1.1970310727482834 Energy: -1.0610657881012573 Energy: -1.1373920921495824 Energy: -1.1970310747911574 Energy: -1.061065788104821 Energy: -1.0456724955077037 Energy: -1.1579470735395756 Energy: -1.2416413743316 Energy: -1.0456724955077037 Energy: -1.1579470735413575 Energy: -1.2416413743298182 Energy: -1.0456724955077037 Energy: -1.1579470735395756 Energy: -1.2416413743333818 Energy: -1.0456724955077037 Energy: -1.0984788712314368 Energy: -1.1191915480754393 Energy: -1.1099985476278211 Energy: -1.0984788712332185 Energy: -1.1191915480772212 Energy: -1.1099985476260392 Energy: -1.0984788712332185 Energy: -1.1191915480754393 Energy: -1.1099985476242573 Energy: -1.098478871227873 Energy: -0.9635460476549228 Energy: -1.1438675543447037 Energy: -1.181356549013678 Energy: -0.9635460476549228 Energy: -1.1438785329895045 Energy: -1.1815448573649179 Energy: -0.9635460476549228 Energy: -1.1438723397402968 Energy: -1.1813697106589365 Energy: -0.9635460476549228 Energy: -1.0008712627386764 Energy: -1.040681407067703 Energy: -1.0517063293751072 Energy: -1.0008712627458038 Energy: -1.0406814070659214 Energy: -1.0517063293751072 Energy: -1.0008712627529315 Energy: -1.0406814070659214 Energy: -1.0517063293733253 Energy: -1.0008712627404583 Energy: -1.2566957011279531 Energy: -1.1205263246955146 Energy: -1.3392238398573384 Energy: -1.2566957011279531 Energy: -1.1205263247079877 Energy: -1.3392238398555565 Energy: -1.2566957011262037 Energy: -1.120526324702642 Energy: -1.3392238398555565 Energy: -1.2566957011279531 Energy: -1.1694666488685534 Energy: -1.2457575181606768 Energy: -1.1163575150376717 Energy: -1.1694666492728714 Energy: -1.2457575181642404 Energy: -1.1163398141675795 Energy: -1.1694666492621801 Energy: -1.2457575181606768 Energy: -1.1163380939252423 Energy: -1.1694666494616501 Energy: -1.232990699630615 Energy: -1.1509085493856566 Energy: -0.9987726763475249 Energy: -1.232990699632397 Energy: -1.1509085493838749 Energy: -0.9987726763475249 Energy: -1.2329906996288331 Energy: -1.1509085493838749 Energy: -0.9987726763457431 Energy: -1.232990699632397 Energy: -1.0950739777269123 Energy: -1.0896584397240787 Energy: -1.1231538574485682 Energy: -1.0950739777251306 Energy: -1.089658439718733 Energy: -1.1229346481770317 Energy: -1.095073977728694 Energy: -1.0896584397133875 Energy: -1.1229275576555808 Energy: -1.0950739777269123 Energy: -1.2627868039140682 Energy: -1.1843266783233009 Energy: -0.8059379168772104 Energy: -1.2628256205486212 Energy: -1.1843266783286464 Energy: -0.8059379168772104 Energy: -1.2627964898061825 Energy: -1.1843266783357738 Energy: -0.8059379168789922 Energy: -1.2627839222632153 Energy: -1.0766900905485797 Energy: -0.7652674625572874 Energy: -1.0978609695155879 Energy: -1.0766900905396704 Energy: -0.7652674623666944 Energy: -1.0978609695155879 Energy: -1.0766900905254158 Energy: -0.7652674626676972 Energy: -1.0978609695155879 Energy: -1.0766900904452648 Energy: -1.1890364556231388 Energy: -1.1661490784697777 Energy: -1.261257110915381 Energy: -1.1890364556231388 Energy: -1.1661490784679958 Energy: -1.2612571109171629 Energy: -1.1890364556267026 Energy: -1.1661490784697777 Energy: -1.261257110918945 Energy: -1.1890364556267026 Energy: -1.1017609574920304 Energy: -1.0197304227656667 Energy: -1.2274734224104595 Energy: -1.1017609574920304 Energy: -1.0197312148913644 Energy: -1.2274734224104595 Energy: -1.1017609574920304 Energy: -1.0197331183992473 Energy: -1.2274734224104595 Energy: -1.1017609574920304 Energy: -1.104751476057184 Energy: -0.9176498105872235 Energy: -1.1559277537592654 Energy: -1.104751476057184 Energy: -0.9176498105711868 Energy: -1.1559277537592654 Energy: -1.1088120388810148 Energy: -0.9176498105694049 Energy: -1.1559277537646109 Energy: -1.104751476055402 Energy: -1.2329331942875041 Energy: -1.2057744875869763 Energy: -1.0618131254309413 Energy: -1.2329331942839403 Energy: -1.2057744875869763 Energy: -1.061813125464764 Energy: -1.2329331942875041 Energy: -1.2057744875869763 Energy: -1.0618131255021828 Energy: -1.2329331942910677 Energy: -1.0701023112963661 Energy: -1.0389278515064535 Energy: -1.2526978976434362 Energy: -1.07010231129993 Energy: -1.0389278515064535 Energy: -1.2526978976434362 Energy: -1.07010231129993 Energy: -1.0389278515046718 Energy: -1.252697897645218 Energy: -1.0701023113034935 Energy: -0.8709726615151623 Energy: -1.1479239117539797 Energy: -1.1634770484118206 Energy: -0.8709726615276352 Energy: -1.1479233397742235 Energy: -1.1634770484153842 Energy: -0.8709726615222896 Energy: -1.1479243945116104 Energy: -1.163477048410039 Energy: -0.8709726615258534 Energy: -1.1467153067856064 Energy: -1.0012268522821388 Energy: -1.1608912868760153 Energy: -1.146715306787388 Energy: -1.0012268522821388 Energy: -1.1231692649756542 Energy: -1.146715306787388 Energy: -1.0012268522821388 Energy: -1.1231692649987854 Energy: -1.146715306787388 Energy: -1.0524811953541766 Energy: -1.0328340068569657 Energy: -1.0064500015694346 Energy: -1.0524811953541766 Energy: -1.0328340068569657 Energy: -1.006450001567653 Energy: -1.0524811953523947 Energy: -1.0328340068551842 Energy: -1.0064500015712166 Energy: -1.0524811953541766 Energy: -1.013860066388019 Energy: -1.074972128650969 Energy: -1.0523165903418539 Energy: -1.0138600663648873 Energy: -1.0749721286367144 Energy: -1.0523165903507632 Energy: -1.013860066355978 Energy: -1.0749721286367144 Energy: -1.0523165903258174 Energy: -1.0138600663844552 Energy: -1.1188634859150506 Energy: -0.8739316716735442 Energy: -1.215098981894547 Energy: -1.118863486235654 Energy: -0.8739316716735442 Energy: -1.215098981892765 Energy: -1.118863492159461 Energy: -0.8739316716717623 Energy: -1.215098981889234 Energy: -1.118863484803695 Energy: -1.04752774512569 Energy: -1.204913479770714 Energy: -1.1099506467457225 Energy: -1.04752774512569 Energy: -1.204913479770714 Energy: -1.1099506467475044 Energy: -1.04752774512569 Energy: -1.204913479770714 Energy: -1.1099506467457225 Energy: -1.04752774512569 Energy: -1.0982087718279625 Energy: -0.8894892825645894 Energy: -0.9169206176128799 Energy: -1.0982332918485358 Energy: -0.8894892825645894 Energy: -0.9169206176128799 Energy: -1.0982433783024417 Energy: -0.8894892825628075 Energy: -0.916920617611098 Energy: -1.0982186073253855 Energy: -1.1797357142577394 Energy: -1.1844108289284052 Energy: -1.133089428101945 Energy: -1.1797357151981345 Energy: -1.1844108289016775 Energy: -1.1330894280983812 Energy: -1.1797357152070438 Energy: -1.1844108289088047 Energy: -1.133089428101945 Energy: -1.179735714872218 Energy: -1.288681818646419 Energy: -1.0891695730593014 Energy: -1.0433991090019896 Energy: -1.2886818186428555 Energy: -1.089169573053956 Energy: -1.043399109244224 Energy: -1.2886818186446372 Energy: -1.0891695730557376 Energy: -1.0433991101222868 Energy: -1.2886818186446372 Energy: -1.3122324592309367 Energy: -1.3104663229632911 Energy: -1.0595775174011093 Energy: -1.3122324592291548 Energy: -1.3104663234637965 Energy: -1.0595775174011093 Energy: -1.3122324592309367 Energy: -1.3104663222793849 Energy: -1.0595775174011093 Energy: -1.3122324592291548 Energy: -1.134705594355533 Energy: -1.1196739022108382 Energy: -0.8816971563074355 Energy: -1.1346837855420993 Energy: -1.119673902209056 Energy: -0.8816971563056537 Energy: -1.1346825085036722 Energy: -1.1196739022144018 Energy: -0.8816971563020901 Energy: -1.134696836067113 Energy: -1.098693388717585 Energy: -1.2543443538659582 Energy: -1.0954439001810807 Energy: -1.0986933887158032 Energy: -1.2543443538606127 Energy: -1.0954438121326762 Energy: -1.098693388717585 Energy: -1.2543443538570493 Energy: -1.095443808162683 Energy: -1.098693388717585 Energy: -1.12701950755565 Energy: -1.3686152969023313 Energy: -1.2284000029450692 Energy: -1.1270278437599668 Energy: -1.3686152969023313 Energy: -1.2284000029486328 Energy: -1.1270172353989951 Energy: -1.3686152969112406 Energy: -1.2284000029468511 Energy: -1.1270273049506663 Energy: -1.1441384295606554 Energy: -1.0805326091155938 Energy: -1.2715213677552013 Energy: -1.1441384295606554 Energy: -1.0805325296536623 Energy: -1.2715213677480741 Energy: -1.1441384295570918 Energy: -1.0805326119153975 Energy: -1.2715213677480741 Energy: -1.144138429551746 Energy: -1.1261498155675125 Energy: -1.1086320393094529 Energy: -1.214485937897907 Energy: -1.1261498155675125 Energy: -1.1086320393165803 Energy: -1.2143705506698068 Energy: -1.1261498155675125 Energy: -1.1086320393112348 Energy: -1.2145901025456964 Energy: -1.1261498155657308 Energy: -1.0304765597740253 Energy: -1.0210285381623978 Energy: -0.9181770127151249 Energy: -1.0304765597775565 Energy: -1.021028538148143 Energy: -0.9181770127169068 Energy: -1.0304765597722432 Energy: -1.021028538158834 Energy: -0.9181770127151249 Energy: -1.0304765597793382 Energy: -1.2951749987249255 Energy: -1.0631938557832363 Energy: -1.0008132071031524 Energy: -1.2951732897496107 Energy: -1.0629203597416392 Energy: -1.0008132070978069 Energy: -1.2951804756110856 Energy: -1.0634636286061083 Energy: -1.0008132071013707 Energy: -1.2951804980185873 Energy: -1.0362188716250917 Energy: -1.2230154609231298 Energy: -1.1411379508803248 Energy: -1.0362188716268736 Energy: -1.223015460921348 Energy: -1.1411379508821067 Energy: -1.0362188716304375 Energy: -1.223015460921348 Energy: -1.141137950878543 Energy: -1.0362188716286556 Energy: -1.2562282610000273 Energy: -1.1027690961172563 Energy: -1.0512807860574707 Energy: -1.2562290112049632 Energy: -1.1027690961154746 Energy: -1.0512807860592526 Energy: -1.2562284714267251 Energy: -1.1027690961172563 Energy: -1.0512807860574707 Energy: -1.2562291289881258 Energy: -1.096251088747736 Energy: -1.3022146769717344 Energy: -1.3185399950582648 Energy: -1.0962510887495178 Energy: -1.302303604022558 Energy: -1.318539995056483 Energy: -1.096251088747736 Energy: -1.3022838565241042 Energy: -1.3185399950582648 Energy: -1.0962510887495178 Energy: -0.8137125355725807 Energy: -1.1929207084308504 Energy: -1.0831196599614554 Energy: -0.8137125355743625 Energy: -1.1929207084326325 Energy: -1.083118281131997 Energy: -0.8137125355725807 Energy: -1.1929207084308504 Energy: -1.083116918999958 Energy: -0.8137125355743625 Energy: -1.011199247617465 Energy: -0.8557393600808378 Energy: -1.1534006496894154 Energy: -1.0936676887482581 Energy: -1.1620138800278086 Energy: -1.1534006496894154 Energy: -1.011199247617465 Energy: -0.8557393589338452 Energy: -1.1534006496911973 Energy: -1.0936676887482581 Energy: -1.1149573387003378 Energy: -1.245328775253911 Energy: -1.2225987621252852 Energy: -1.1149573387003378 Energy: -1.2453287752521291 Energy: -1.222279903849603 Energy: -1.1149573387003378 Energy: -1.2453287752521291 Energy: -1.2225682459224785 Energy: -1.1149573387003378 Energy: -1.0293874398275178 Energy: -1.348013252195041 Energy: -1.1726146090437948 Energy: -1.0293874398275178 Energy: -1.348013252193259 Energy: -1.172614609042013 Energy: -1.0293874398257359 Energy: -1.348013252193259 Energy: -1.1726146090437948 Energy: -1.0293874398275178 Energy: -1.0920731580326104 Energy: -1.0512231291483685 Energy: -0.8149401125973932 Energy: -1.0920731580290466 Energy: -1.0512455629850455 Energy: -0.8149401125973932 Energy: -1.0920731580290466 Energy: -1.0512232165163986 Energy: -0.8149401125973932 Energy: -1.0920731580290466 Energy: -1.0362013849313567 Energy: -1.0254744993091514 Energy: -0.9746599264788494 Energy: -1.0361709333293387 Energy: -1.0254744993091514 Energy: -0.9745396113116732 Energy: -1.0361519001884447 Energy: -1.0254744993091514 Energy: -0.9744594865236287 Energy: -1.0361709103910728 Energy: -1.1613398002389066 Energy: -1.1588649132465616 Energy: -1.3098142572075684 Energy: -1.1613398002389066 Energy: -1.158707797084565 Energy: -1.3098142571149447 Energy: -1.161339800237125 Energy: -1.158863475081161 Energy: -1.3098142570045024 Energy: -1.161339800237125 Energy: -1.1016623656146023 Energy: -1.0300286496915694 Energy: -0.9640074934992241 Energy: -1.1016623656163842 Energy: -1.0300286496933513 Energy: -0.9640074935010059 Energy: -1.1016623656146023 Energy: -1.0300286496897877 Energy: -0.9640074935063189 Energy: -1.101662365618166 Energy: -1.2277589375981746 Energy: -0.9568823175445236 Energy: -1.1727418303127235 Energy: -1.2277588074704886 Energy: -0.9568823175445236 Energy: -1.1727418303127235 Energy: -1.2277584675964794 Energy: -0.9568823175445236 Energy: -1.1727418303127235 Energy: -1.2277587788755957 Energy: -1.0599401788228238 Energy: -1.0878829236257588 Energy: -1.122426184012963 Energy: -1.0599401788246055 Energy: -1.0878829236239769 Energy: -1.122426184012963 Energy: -1.0599401788228238 Energy: -1.087882923600813 Energy: -1.122426184014745 Energy: -1.0599401788246055 Energy: -1.1116164442270917 Energy: -1.2247255212888064 Energy: -1.0716657146608692 Energy: -1.1117053901642886 Energy: -1.2247255187846278 Energy: -1.0716657146697783 Energy: -1.1114720886659077 Energy: -1.2247255216984372 Energy: -1.0716657146679966 Energy: -1.1118174353753698 Energy: -1.2016817187351103 Energy: -0.9838235134827645 Energy: -1.1198507666822242 Energy: -1.2016817187386741 Energy: -0.9838235134988011 Energy: -1.1198507666768787 Energy: -1.2016817187368922 Energy: -0.9838235134952373 Energy: -1.1198507666822242 Energy: -1.2016817187564603 Energy: -1.2534780825662135 Energy: -1.2165668262870963 Energy: -0.9424996122943986 Energy: -1.2534780825679952 Energy: -1.2165677984457408 Energy: -0.9424996122943986 Energy: -1.253478082569777 Energy: -1.2165691364800482 Energy: -0.9424996122926168 Energy: -1.2534780825662135 Energy: -1.2004748994455832 Energy: -1.0358024404093247 Energy: -1.1551760824707564 Energy: -1.200474899447365 Energy: -1.035802440405761 Energy: -1.155176082465411 Energy: -1.200474899447365 Energy: -1.0358024404093247 Energy: -1.1551760824796655 Energy: -1.200474899447365 Energy: -1.126066723714302 Energy: -0.8746979130569716 Energy: -1.2184336563050235 Energy: -1.126066743923941 Energy: -0.8746979130569716 Energy: -1.2184336563050235 Energy: -1.1260667444404506 Energy: -0.8746979130569716 Energy: -1.2184336563068054 Energy: -1.1260668452323508 minimum gb energy = -1.4097746318009752 eV minimum distance = 2.23254000537758 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: -0.2480567340110543 Energy: -0.12539333902346467 Energy: -0.12544737877009432 Energy: -0.2480567340110543 Energy: -0.12539333902346467 Energy: -0.12544737876891507 Energy: -0.24805673400987502 Energy: -0.12539333902464392 Energy: -0.12544737877009432 Energy: -0.2480567340110543 Energy: -0.18827255550013144 Energy: -0.022325517217540544 Energy: -0.24411321992105336 Energy: -0.18827255550013144 Energy: -0.0223255172187198 Energy: -0.24411321992105336 Energy: -0.18827255550013144 Energy: -0.022325517216361286 Energy: -0.24411321992105336 Energy: -0.18827255550013144 Energy: -0.32755000968611003 Energy: -0.20954065801032434 Energy: -0.32783127028227077 Energy: -0.32755000968611003 Energy: -0.20954065801032434 Energy: -0.32783127028227077 Energy: -0.32755000968611003 Energy: -0.20954065801032434 Energy: -0.32783127028227077 Energy: -0.18106386596688956 Energy: -0.24530455437153956 Energy: -0.02103291347062047 Energy: -0.27570217621347154 Energy: -0.24530455437389806 Energy: -0.02103291347062047 Energy: -0.27570217621347154 Energy: -0.2453045543750773 Energy: -0.021032913469441215 Energy: -0.27570217621347154 Energy: -0.24530455437389806 Energy: -0.12601832367172638 Energy: -0.16529375349143807 Energy: -0.10403230699180584 Energy: -0.12601832367172638 Energy: -0.16529375349143807 Energy: -0.10403230699180584 Energy: -0.12601832367172638 Energy: -0.16529375349143807 Energy: -0.10403230699062657 Energy: -0.12601832367172638 Energy: -0.3584431115966426 Energy: -0.11887787664726762 Energy: -0.2101259630426199 Energy: -0.3584431115966426 Energy: -0.11887787664726762 Energy: -0.2101259630426199 Energy: -0.358443111597795 Energy: -0.11887787664726762 Energy: -0.2101259630426199 Energy: -0.358443111597795 Energy: -0.25070818514003784 Energy: -0.20463394477067318 Energy: -0.18611789799686443 Energy: -0.25070818514003784 Energy: -0.19143795890867207 Energy: -0.18611789799568515 Energy: -0.25070818514003784 Energy: -0.20463394477067318 Energy: -0.18611789799568515 Energy: -0.25070818514003784 Energy: -0.24790013356890545 Energy: -0.2703790247107318 Energy: -0.1271876991638854 Energy: -0.24790013356890545 Energy: -0.2703790247060147 Energy: -0.12718769916506467 Energy: -0.24790013357008472 Energy: -0.2703790247284206 Energy: -0.1271876991638854 Energy: -0.24790013357008472 Energy: -0.18411883404643106 Energy: -0.32472637085161987 Energy: -0.2539624167508099 Energy: -0.18411883404761034 Energy: -0.32472637085161987 Energy: -0.25396241675198916 Energy: -0.18411883404643106 Energy: -0.32472637085161987 Energy: -0.2539624167508099 Energy: -0.18411883404643106 minimum gb energy = -0.358443111597795 eV minimum distance = 2.22886046765308 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: -1.3634099670375048 Energy: -1.3764535083115221 Energy: -1.3937989263174055 Energy: -1.3634099670309408 Energy: -1.3764535083115221 Energy: -1.3937989263174055 Energy: -1.3634099670418545 Energy: -1.3764535083093077 Energy: -1.393798926319541 Energy: -1.363409967033155 Energy: -1.2714478279271646 Energy: -1.4296773918592327 Energy: -1.3837170581633627 Energy: -1.2714478279163297 Energy: -1.429677391865718 Energy: -1.383717058159013 Energy: -1.2714478279163297 Energy: -1.4296773918592327 Energy: -1.3837170581546632 Energy: -1.271447827922815 Energy: -1.669548231539213 Energy: -1.3512001138758454 Energy: -1.9959052530862897 Energy: -1.6695482315195995 Energy: -1.351200113873631 Energy: -1.3382519678648388 Energy: -1.6695482315478332 Energy: -1.351200113869281 Energy: -1.4640171191039328 Energy: -1.6695482315369983 Energy: -1.1941212920653501 Energy: -1.255437518745784 Energy: -1.432381874847655 Energy: -1.1941212920653501 Energy: -1.2554375186848876 Energy: -1.4323818793106575 Energy: -1.1941212920610003 Energy: -1.2554375190870422 Energy: -1.4323818751236665 Energy: -1.194121292063215 Energy: -1.172918294172356 Energy: -1.306682606986524 Energy: -1.3658749437086033 Energy: -1.1729182941701417 Energy: -1.3066826069843889 Energy: -1.365874943706389 Energy: -1.172918294172356 Energy: -1.3066826069821746 Energy: -1.365874943702039 Energy: -1.1729182941810556 Energy: -1.2897751932716972 Energy: -1.4031261461590834 Energy: -1.3692267154704663 Energy: -1.2897751932760473 Energy: -1.4031261461373348 Energy: -1.369226715394385 Energy: -1.2897751932739119 Energy: -1.4031261461590834 Energy: -1.3692267153791213 Energy: -1.2897751932716972 Energy: -1.466944459595743 Energy: -2.241412787651326 Energy: -1.5529854797237377 Energy: -1.4669445135109054 Energy: -2.0305249377085413 Energy: -1.5529854796845897 Energy: -1.4669445168369621 Energy: -1.9600055245025898 Energy: -1.5529854798172178 Energy: -1.46485841884674 Energy: -1.1654054303294257 Energy: -1.2218500743187848 Energy: -1.454178554549453 Energy: -1.165405430318512 Energy: -1.2218500743100855 Energy: -1.4541785545473178 Energy: -1.1654054303294257 Energy: -1.2218500743405336 Energy: -1.4541785545473178 Energy: -1.1654054303294257 Energy: -1.4086177859352331 Energy: -1.2893690701076235 Energy: -1.314868135690531 Energy: -1.4086177859352331 Energy: -1.2893690701076235 Energy: -1.3148681356883953 Energy: -1.4086177859352331 Energy: -1.289369070109838 Energy: -1.314868135690531 Energy: -1.4086177859439326 Energy: -1.1780635619284145 Energy: -1.2728814343813464 Energy: -1.2524230465921307 Energy: -1.178063561926279 Energy: -1.2728814343639472 Energy: -1.2524230466051802 Energy: -1.178063561926279 Energy: -1.2728814343531125 Energy: -1.2524230465964807 Energy: -1.1780635619306288 Energy: -2.4010354484391123 Energy: -1.278337160415362 Energy: -1.2826937744482574 Energy: -2.1266032530421777 Energy: -1.278337160411012 Energy: -1.2826937744374227 Energy: -2.011201233852511 Energy: -1.2783371618175634 Energy: -1.2826937744482574 Energy: -1.8258400477520655 Energy: -1.2916882326765609 Energy: -1.3602576022211708 Energy: -1.191845558978105 Energy: -1.2916882326809107 Energy: -1.3602576022190356 Energy: -1.191845558991154 Energy: -1.2916882326765609 Energy: -1.3602576022211708 Energy: -1.191845558991154 Energy: -1.2916882326852606 Energy: -1.3677198853337864 Energy: -1.2540940585881688 Energy: -1.2620544267060894 Energy: -1.3677198853403507 Energy: -1.2540940585794693 Energy: -1.262054426710439 Energy: -1.3677198853403507 Energy: -1.2540940585860334 Energy: -1.2620544267060894 Energy: -1.3677198853337864 Energy: -1.1513296128032522 Energy: -1.2586033648811201 Energy: -1.4645286841034637 Energy: -1.1513296127923383 Energy: -1.2586033648833344 Energy: -1.4645286841034637 Energy: -1.1513296128227863 Energy: -1.2586033648767703 Energy: -1.464528684101249 Energy: -1.1513296127314416 Energy: -1.2741170486119986 Energy: -1.7428756530739362 Energy: -1.7041524986880632 Energy: -1.2741170485989493 Energy: -1.4472335147883146 Energy: -1.7041524986945482 Energy: -1.2741170486054343 Energy: -1.4472335147926647 Energy: -1.7041524986097676 Energy: -1.2741170485967348 Energy: -1.269556794994969 Energy: -1.6788701509216992 Energy: -1.3161411946990005 Energy: -1.2695567950145827 Energy: -1.6788701509413124 Energy: -1.3161411946990005 Energy: -1.2695567949993192 Energy: -1.6788701509390984 Energy: -1.3161411946990005 Energy: -1.2695567949971838 Energy: -1.442962712443831 Energy: -1.2944299137609927 Energy: -1.3440758602360727 Energy: -1.4429627124307816 Energy: -1.2944299137588573 Energy: -1.3440758602382081 Energy: -1.4429627124285673 Energy: -1.294429913750158 Energy: -1.3440758602338583 Energy: -1.4429627124351314 Energy: -1.5900415720960321 Energy: -1.3307970370723514 Energy: -1.5865570976173495 Energy: -1.5900415720960321 Energy: -1.330797037081051 Energy: -1.5865570976107854 Energy: -1.5900415720960321 Energy: -1.3307970370723514 Energy: -1.586557097613 Energy: -1.5900415720960321 Energy: -1.3708118499385227 Energy: -1.3111144376689672 Energy: -1.463097775428219 Energy: -1.3708118499363084 Energy: -1.3111144376689672 Energy: -1.463097775456532 Energy: -1.3708118499385227 Energy: -1.3111144376646175 Energy: -1.463097775408685 Energy: -1.370811849940658 Energy: -1.225039604672452 Energy: -1.2732748055007517 Energy: -1.3481578254506354 Energy: -1.2250396046681022 Energy: -1.2732748055094512 Energy: -1.34815813688932 Energy: -1.225039604665888 Energy: -1.2732748055115863 Energy: -1.3481586834537111 Energy: -1.2250396046768017 Energy: -1.3231530753316856 Energy: -1.1952288855594726 Energy: -1.0882158755796472 Energy: -1.323153083305649 Energy: -1.1952288855594726 Energy: -1.0882158755817826 Energy: -1.323153075322986 Energy: -1.1952288855572581 Energy: -1.088215875577433 Energy: -1.3231530912708338 Energy: -1.1997908466690834 Energy: -1.3308656898993858 Energy: -1.3333874565475148 Energy: -1.1997908464734237 Energy: -1.3308656898993858 Energy: -1.3333874565997117 Energy: -1.1997908461082027 Energy: -1.330865689901521 Energy: -1.3333874565823125 Energy: -1.1997908485973674 Energy: -1.1864558037069663 Energy: -1.7461692756032898 Energy: -1.9742423804908862 Energy: -1.1864558037069663 Energy: -1.7461690375558168 Energy: -1.9742282227550918 Energy: -1.1864558037091808 Energy: -1.7461690702731405 Energy: -1.9742282425420299 Energy: -1.186455803704831 Energy: -1.4762946505616226 Energy: -1.3444583619629564 Energy: -1.5355970861332222 Energy: -1.4762946505638368 Energy: -1.3444583619650918 Energy: -1.5355970861375718 Energy: -1.4762946505616226 Energy: -1.3444583619650918 Energy: -1.535597086144057 Energy: -1.4762946505681867 Energy: -1.366869673200264 Energy: -1.3050702718069715 Energy: -1.4078172635874164 Energy: -1.36686967319805 Energy: -1.3050702717917868 Energy: -1.4078172635895516 Energy: -1.36686967319805 Energy: -1.3050702717917868 Energy: -1.407817263585202 Energy: -1.36686967319805 Energy: -1.4485621892440323 Energy: -1.3588047467023325 Energy: -1.3426708023532303 Energy: -1.448562189230983 Energy: -1.3588047467066822 Energy: -1.34267080235758 Energy: -1.4485621892375473 Energy: -1.3588047467066822 Energy: -1.3426708023532303 Energy: -1.4485621892440323 Energy: -1.3116391589549732 Energy: -1.1299423030417113 Energy: -1.258546389397653 Energy: -1.3116391589528378 Energy: -1.1299423030373617 Energy: -1.2585463893954385 Energy: -1.3116391589441383 Energy: -1.1299423030439257 Energy: -1.258546389393303 Energy: -1.3116391589462737 Energy: -1.2623855502655936 Energy: -1.3034931586499412 Energy: -1.4564700864824185 Energy: -1.2623855503134407 Energy: -1.3034931586564262 Energy: -1.4564700864846332 Energy: -1.2623855502612438 Energy: -1.3034931586542906 Energy: -1.4564700864802833 Energy: -1.262385550269943 Energy: -1.4618862728166486 Energy: -1.3752773785525383 Energy: -1.3544277951212165 Energy: -1.4618862745558372 Energy: -1.375277378550324 Energy: -1.3544276986539436 Energy: -1.4618862709145422 Energy: -1.375277378550324 Energy: -1.3544277606951525 Energy: -1.4618862706384517 Energy: -1.3409014027668795 Energy: -1.1530173003685438 Energy: -1.6153991260772864 Energy: -1.340901402775579 Energy: -1.1530173003706792 Energy: -1.6153991244229577 Energy: -1.3409014027734436 Energy: -1.1530173003685438 Energy: -1.6153991236577179 Energy: -1.3409014027734436 Energy: -1.5283649805578194 Energy: -1.139609013521076 Energy: -1.9464955706304583 Energy: -1.5283649805730042 Energy: -1.1396090135232904 Energy: -1.8161372706403023 Energy: -1.6742956306946895 Energy: -1.139609013521076 Energy: -1.9560933233435807 Energy: -1.683400252849137 Energy: -1.345553476697532 Energy: -1.4077772839611005 Energy: -1.2139545437163373 Energy: -1.3455534767105812 Energy: -1.4077772839546152 Energy: -1.2139545437229013 Energy: -1.3455534767062312 Energy: -1.4077772839567504 Energy: -1.2139545437293866 Energy: -1.3455534767062312 Energy: -1.3168229630375639 Energy: -1.1264127991574622 Energy: -1.1645500749579047 Energy: -1.3168229630136796 Energy: -1.1264127991661617 Energy: -1.1645500750144517 Energy: -1.3168229630354285 Energy: -1.1264127991574622 Energy: -1.16455007495142 Energy: -1.3168229630354285 Energy: -1.2539046458354641 Energy: -1.4686785404855665 Energy: -1.2348585132637198 Energy: -1.2539046458354641 Energy: -1.4686785404703027 Energy: -1.2348585132659342 Energy: -1.2539046458376786 Energy: -1.4686785404855665 Energy: -1.2348585132637198 Energy: -1.2539046458354641 Energy: -1.1216335368613808 Energy: -1.3593957503831877 Energy: -1.128870249713344 Energy: -1.1216335368570312 Energy: -1.3593957503875373 Energy: -1.1288702496937306 Energy: -1.1216335368613808 Energy: -1.3593957503875373 Energy: -1.1288702496872456 Energy: -1.1216335368657306 Energy: -1.2620052507606498 Energy: -1.385970448734454 Energy: -1.2567357028391186 Energy: -1.2620052507606498 Energy: -1.3859704487322397 Energy: -1.256735702836983 Energy: -1.2620052507606498 Energy: -1.385970448745289 Energy: -1.2567357028391186 Energy: -1.262005250762864 Energy: -1.551490737629835 Energy: -1.3049476479932678 Energy: -1.2349257773542457 Energy: -1.5514907376276996 Energy: -1.3049476480041817 Energy: -1.2349257773498958 Energy: -1.551490737625485 Energy: -1.3049476479976176 Energy: -1.234925777352031 Energy: -1.551490737629835 Energy: -1.3483334095653492 Energy: -1.2526281805184774 Energy: -1.277702808098155 Energy: -1.3483334095675632 Energy: -1.2526281805206918 Energy: -1.2777028080960195 Energy: -1.3483334095632136 Energy: -1.2526281805141275 Energy: -1.2777028080938049 Energy: -1.3483334095675632 Energy: -1.7000697149684565 Energy: -1.2706659570605154 Energy: -2.219115558126239 Energy: -1.700069714959757 Energy: -1.2706659573148569 Energy: -2.219115558119755 Energy: -1.7000697149750208 Energy: -1.2706659571626948 Energy: -2.2191155581305892 Energy: -1.3265706787382636 Energy: -1.3444199645389179 Energy: -1.322796442225172 Energy: -1.0895617687249557 Energy: -1.3444199645324328 Energy: -1.3227964422208223 Energy: -1.0895617687227412 Energy: -1.3444199645324328 Energy: -1.3227964422229577 Energy: -1.0895617687249557 Energy: -1.3444199645324328 Energy: -1.5831982433769798 Energy: -1.4952346982709919 Energy: -1.3284540111017602 Energy: -1.5831982433856793 Energy: -1.4952346982709919 Energy: -1.3284540111061098 Energy: -1.5831982433791945 Energy: -1.4952346982731273 Energy: -1.3284540111061098 Energy: -1.5831982433813296 Energy: -1.2960634843014738 Energy: -1.3456171811429123 Energy: -1.296842447288546 Energy: -1.2960634842992595 Energy: -1.3456171811429123 Energy: -1.296842447288546 Energy: -1.29606348428621 Energy: -1.3456171811472621 Energy: -1.2968424472842754 Energy: -1.2960634843036092 Energy: -1.2901411946539016 Energy: -1.239471474927525 Energy: -1.4074147701409183 Energy: -1.2901411946821355 Energy: -1.239471474920961 Energy: -1.4074147701365687 Energy: -1.290141194649552 Energy: -1.239471474927525 Energy: -1.4074147701431328 Energy: -1.2901411946342882 Energy: -1.6259439843971901 Energy: -1.3190365201177565 Energy: -0.9176299277980446 Energy: -1.625943996786309 Energy: -1.3190365538481768 Energy: -0.9176299277872099 Energy: -1.6259440055449672 Energy: -1.3190364537721926 Energy: -0.9176299278067441 Energy: -1.6259439902124115 Energy: -1.3300075285815365 Energy: -1.209538162458984 Energy: -1.4840725099995211 Energy: -1.330007528590236 Energy: -1.209538162458984 Energy: -1.4840725100778167 Energy: -1.3300075285619233 Energy: -1.2095381624524197 Energy: -1.4840725099321397 Energy: -1.3300075285293396 Energy: -1.3773660095650755 Energy: -1.1830803051670693 Energy: -1.2852885547102741 Energy: -1.3773660095607256 Energy: -1.1830803051670693 Energy: -1.2852885547081387 Energy: -1.377366009562861 Energy: -1.183080305164934 Energy: -1.2852885547124886 Energy: -1.377366009562861 Energy: -1.7874028225800274 Energy: -1.6545068587387428 Energy: -1.2356612572103514 Energy: -1.5532542055850451 Energy: -1.6545068587322576 Energy: -1.235661257206002 Energy: -1.5532542055697813 Energy: -1.6545068587430927 Energy: -1.2356612572124868 Energy: -1.5532542055784808 Energy: -1.4075819519513475 Energy: -1.320431713103962 Energy: -1.319814485961447 Energy: -1.407581951953562 Energy: -1.3204317131017478 Energy: -1.3198144559571023 Energy: -1.4075819519469976 Energy: -1.3204317131060974 Energy: -1.319814485270153 Energy: -1.4075819519469976 Energy: -1.3918924906207684 Energy: -1.4469180955047776 Energy: -1.1974934929663985 Energy: -1.3918924804381598 Energy: -1.4469180955047776 Energy: -1.1974934929728838 Energy: -1.3918924941163864 Energy: -1.4469180955113417 Energy: -1.1974934929794478 Energy: -1.39189249672078 minimum gb energy = -2.4010354484391123 eV minimum distance = 2.2176613272382 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: -0.22698487739511886 Energy: -0.17319898988907464 Energy: -0.1730391948027641 Energy: -0.22698487739565157 Energy: -0.1731989898888325 Energy: -0.1730391948027641 Energy: -0.22698487739540943 Energy: -0.17319898988907464 Energy: -0.17303919480329688 Energy: -0.22698487739565157 Energy: -0.26124385526350474 Energy: -0.20927444143104484 Energy: -1.2742565493833404 Energy: -0.2603180312682895 Energy: -0.20927444143157758 Energy: -1.2742565493894424 Energy: -0.2618186966857585 Energy: -0.20927444143104484 Energy: -1.2742565493883773 Energy: -0.2612510938941874 Energy: -1.1704599747702413 Energy: -0.2834951636678511 Energy: -1.3064399996070162 Energy: -1.1704599747649136 Energy: -0.2834951636691588 Energy: -1.3064399996070162 Energy: -1.1704599747675772 Energy: -0.2834951636664951 Energy: -1.3064399996070162 Energy: -1.1704599747649136 Energy: -0.28057552655010864 Energy: -0.3014309818957486 Energy: -0.2805066531809431 Energy: -0.2805755265485104 Energy: -0.3014309818957486 Energy: -0.28050665318811074 Energy: -0.2805755265492853 Energy: -0.3014309818957486 Energy: -0.2805066531843816 Energy: -0.2805755265485104 Energy: -0.10346431199859475 Energy: -0.3275267000813879 Energy: -0.07243694884893441 Energy: -0.1034643119972387 Energy: -0.3275267000829861 Energy: -0.07243694884840168 Energy: -0.10346431199302526 Energy: -0.3275267000824534 Energy: -0.07243694884893441 Energy: -0.10346431199777142 Energy: -0.17183018920180004 Energy: -0.09616486458932937 Energy: -1.3558763855275726 Energy: -0.17183018920150944 Energy: -0.09616486458850605 Energy: -1.3558763855195817 Energy: -0.17183018920204218 Energy: -0.09616486459039483 Energy: -1.3558763855177411 Energy: -0.1718301892012673 Energy: -0.20888662192242297 Energy: -1.067784637411204 Energy: -0.09629362210385903 Energy: -0.20888662192242297 Energy: -1.0677846374599251 Energy: -0.0962936221033263 Energy: -0.20888662192213237 Energy: -1.0677846374394389 Energy: -0.09629362210439175 Energy: -0.2088866219229557 Energy: -1.3369828178595409 Energy: -0.8906161746451593 Energy: -0.8622293802152773 Energy: -1.3369828178470458 Energy: -0.8906161745032586 Energy: -0.862229380222445 Energy: -1.3369828178622043 Energy: -0.8906161748501649 Energy: -0.8622293802072863 Energy: -1.336982817858766 Energy: -0.20933753988003306 Energy: -0.09623879721585478 Energy: -1.0681300888497682 Energy: -0.2093375398803236 Energy: -0.0962387972155642 Energy: -1.0681300890478482 Energy: -0.20933753988056578 Energy: -0.0962387972155642 Energy: -1.0681300887893272 Energy: -0.20933753988056578 Energy: -0.1714913124223788 Energy: -1.3559205085994097 Energy: -0.10055877994160572 Energy: -0.17149131242262097 Energy: -1.3559205086137451 Energy: -0.10055877995439132 Energy: -0.17149131242262097 Energy: -1.355920508434311 Energy: -0.10055877994824067 Energy: -0.1714913124223788 Energy: -0.10320647388554881 Energy: -0.0724232725633966 Energy: -0.3273993154542424 Energy: -0.10320647388472551 Energy: -0.0724232725633966 Energy: -0.32739931545395184 Energy: -0.10320647388874522 Energy: -0.07242327256310602 Energy: -0.32739931545341916 Energy: -0.10320647388608155 Energy: -0.2801124122736353 Energy: -0.25509289650112754 Energy: -0.301543550368433 Energy: -0.28011241227232775 Energy: -0.2550928964952675 Energy: -0.30154355036552716 Energy: -0.28011241227286043 Energy: -0.2550928965016603 Energy: -0.30154355036552716 Energy: -0.28011241227310263 Energy: -1.170984792813609 Energy: -1.306397835435625 Energy: -0.28498003793390114 Energy: -1.1709847928189365 Energy: -1.3063978354489432 Energy: -0.2849800379341917 Energy: -1.1709847928109456 Energy: -1.3063978354489432 Energy: -0.28498003793312626 Energy: -1.170984792813609 Energy: -0.26097839413438656 Energy: -1.2732214926786247 Energy: -0.20945542340890133 Energy: -0.2609774577032666 Energy: -1.2732214926791574 Energy: -0.2094554234096762 Energy: -0.26096741329400613 Energy: -1.273221492683952 Energy: -0.20945542340890133 Energy: -0.26097807308607157 Energy: -0.22698487739540943 Energy: -0.17319898988907464 Energy: -0.17303919480300628 Energy: -0.22698487739511886 Energy: -0.17319898988907464 Energy: -0.17303919480329688 Energy: -0.22698487739565157 Energy: -0.17319898988854193 Energy: -0.1730391948027641 Energy: -0.22698487739511886 Energy: -0.26032067158647376 Energy: -0.20927444143133542 Energy: -1.2742565493796112 Energy: -0.2618413379090363 Energy: -0.20927444143157758 Energy: -1.2742565493939466 Energy: -0.25955487856310505 Energy: -0.20927444143104484 Energy: -1.27425654940063 Energy: -1.326091687836006 Energy: -1.1704599747675772 Energy: -0.2834951636585041 Energy: -1.3064399996043528 Energy: -1.1704599747675772 Energy: -0.2834951636595695 Energy: -1.3064399996043528 Energy: -1.1704599747702413 Energy: -0.2834951636622332 Energy: -1.3064399996043528 Energy: -1.1704599747675772 Energy: -0.2805755265492853 Energy: -0.301430981895458 Energy: -0.2805066531809431 Energy: -0.28057552654904316 Energy: -0.3014309818957486 Energy: -0.2805066531843816 Energy: -0.28057552654904316 Energy: -0.3014309818957486 Energy: -0.2805066531820085 Energy: -0.28057552654768714 Energy: -0.10346431199593109 Energy: -0.32752670008114576 Energy: -0.07243694884893441 Energy: -0.10346431199777142 Energy: -0.3275267000816785 Energy: -0.07243694884922501 Energy: -0.1034643119975293 Energy: -0.32752670008192064 Energy: -0.07243694884922501 Energy: -0.10346431199966023 Energy: -0.17183018920150944 Energy: -0.09616486459383339 Energy: -1.3558763855211797 Energy: -0.17183018920150944 Energy: -0.09616486458584238 Energy: -1.3558763855211797 Energy: -0.17183018920150944 Energy: -0.09616486458903878 Energy: -1.355876385524667 Energy: -0.17183018920150944 Energy: -0.2088866219226651 Energy: -1.0677846374468971 Energy: -0.0962936221033263 Energy: -0.2088866219226651 Energy: -1.0677846374349351 Energy: -0.09629362210410118 Energy: -0.20888662192242297 Energy: -1.0677846374202604 Energy: -0.09629362210356847 Energy: -0.20888662192189023 Energy: -1.336982817858766 Energy: -0.8906161746826928 Energy: -0.8622293802158102 Energy: -1.3369828178563443 Energy: -0.890616174268662 Energy: -0.862229380199586 Energy: -1.336982817860364 Energy: -0.8906161747870602 Energy: -0.8622293802147447 Energy: -1.3369828178536807 Energy: -0.2093375398797909 Energy: -0.0962387972155642 Energy: -1.0681300887595426 Energy: -0.20933753987925816 Energy: -0.09623879721585478 Energy: -1.0681300889158272 Energy: -0.2093375398797909 Energy: -0.09623879721585478 Energy: -1.0681300887520844 Energy: -0.20933753987925816 Energy: -0.17149131242315369 Energy: -1.355920508580764 Energy: -0.10055877995516621 Energy: -0.17149131242315369 Energy: -1.3559205085637165 Energy: -0.10055877995545678 Energy: -0.17149131242291155 Energy: -1.3559205086105488 Energy: -0.1005587799586532 Energy: -0.17149131242315369 Energy: -0.10320647388501608 Energy: -0.07242327256363876 Energy: -0.3273993154542424 Energy: -0.10320647388341787 Energy: -0.07242327256363876 Energy: -0.32739931545317696 Energy: -0.10320647388821248 Energy: -0.07242327256310602 Energy: -0.32739931545395184 Energy: -0.1032064738823524 Energy: -0.2801124122736353 Energy: -0.2550928964973984 Energy: -0.3015435503703218 Energy: -0.28011241227310263 Energy: -0.25509289650006206 Energy: -0.3015435503671254 Energy: -0.28011241227339323 Energy: -0.2550928965019024 Energy: -0.3015435503665927 Energy: -0.2801124122749914 Energy: -1.1709847928109456 Energy: -1.3063978354436159 Energy: -0.2849800379341917 Energy: -1.170984792813609 Energy: -1.3063978354489432 Energy: -0.28498003793336846 Energy: -1.1709847928109456 Energy: -1.3063978354542705 Energy: -0.2849800379341917 Energy: -1.1709847928162729 Energy: -0.2609705645158803 Energy: -1.2732214926751861 Energy: -0.2094554234096762 Energy: -0.2609718802954429 Energy: -1.2732214926807557 Energy: -0.20945542340861076 Energy: -0.2609820847583845 Energy: -1.2732214926738301 Energy: -0.20945542340914347 Energy: -0.26097930102737055 Energy: -0.22698487739511886 Energy: -0.17319898988907464 Energy: -0.17303919480300628 Energy: -0.22698487739540943 Energy: -0.17319898988907464 Energy: -0.1730391948027641 Energy: -0.22698487739511886 Energy: -0.17319898988907464 Energy: -0.17303919480247357 Energy: -0.22698487739565157 Energy: -0.261838978108414 Energy: -0.20927444143133542 Energy: -1.27425654939075 Energy: -0.2606545018708445 Energy: -0.20927444143133542 Energy: -1.2742565493870694 Energy: -0.25971268040005685 Energy: -0.20927444143186816 Energy: -1.2742565493785458 Energy: -0.26128673349791515 Energy: -1.170459974772905 Energy: -0.2834951636683839 Energy: -1.3064399996070162 Energy: -1.1704599747702413 Energy: -0.28349516366998206 Energy: -1.3064399996070162 Energy: -1.1704599747755684 Energy: -0.2834951636705148 Energy: -1.306439999601689 Energy: -1.170459974772905 Energy: -0.2805755265482199 Energy: -0.3014309818957486 Energy: -0.28050665318171797 Energy: -0.2805755265492853 Energy: -0.301430981895458 Energy: -0.28050665318171797 Energy: -0.2805755265463795 Energy: -0.3014309818957486 Energy: -0.28050665318041035 Energy: -0.2805755265455561 Energy: -0.10346431199302526 Energy: -0.3275267000816785 Energy: -0.07243694884893441 Energy: -0.10346431199249254 Energy: -0.32752670008221124 Energy: -0.07243694884893441 Energy: -0.10346431199617324 Energy: -0.32752670008192064 Energy: -0.07243694884869228 Energy: -0.1034643119972387 Energy: -0.17183018920150944 Energy: -0.0961648645850675 Energy: -1.3558763855225358 Energy: -0.1718301892012673 Energy: -0.09616486458584238 Energy: -1.3558763855254417 Energy: -0.17183018920180004 Energy: -0.09616486459223518 Energy: -1.3558763855172085 Energy: -0.17183018920097667 Energy: -0.20888662192213237 Energy: -1.0677846374266533 Energy: -0.09629362210410118 Energy: -0.20888662192213237 Energy: -1.0677846374165314 Energy: -0.0962936221033263 Energy: -0.20888662192213237 Energy: -1.0677846374362427 Energy: -0.09629362210410118 Energy: -0.2088866219226651 Energy: -1.3369828178566348 Energy: -0.8906161746558141 Energy: -0.8622293801878658 Energy: -1.3369828178622043 Energy: -0.8906161744864532 Energy: -0.8622293802171177 Energy: -1.3369828178534386 Energy: -0.8906161746999824 Energy: -0.8622293801990532 Energy: -1.3369828178579426 Energy: -0.20933753987925816 Energy: -0.09623879721585478 Energy: -1.068130088926482 Energy: -0.2093375398789676 Energy: -0.0962387972155642 Energy: -1.0681300888221146 Energy: -0.20933753988085638 Energy: -0.09623879721609693 Energy: -1.0681300889736045 Energy: -0.20933753987950032 Energy: -0.1714913124223788 Energy: -1.3559205083845245 Energy: -0.10055877995119492 Energy: -0.17149131242315369 Energy: -1.3559205085921935 Energy: -0.10055877995463347 Energy: -0.17149131242291155 Energy: -1.3559205084926207 Energy: -0.1005587799471752 Energy: -0.17149131242315369 Energy: -0.1032064738879219 Energy: -0.0724232725633966 Energy: -0.3273993154537097 Energy: -0.10320647388608155 Energy: -0.07242327256310602 Energy: -0.3273993154537097 Energy: -0.10320647388661429 Energy: -0.07242327256310602 Energy: -0.3273993154542424 Energy: -0.10320647388927795 Energy: -0.28011241227339323 Energy: -0.2550928965050988 Energy: -0.3015435503694985 Energy: -0.28011241227310263 Energy: -0.25509289650112754 Energy: -0.30154355037376035 Energy: -0.28011241227286043 Energy: -0.2550928965029679 Energy: -0.3015435503732276 Energy: -0.28011241227445866 minimum gb energy = -1.3559205086137451 eV minimum distance = 2.1492236609434 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 1.2265018527863043 Energy: 1.2276664483674367 Energy: 1.2276778336586656 Energy: 1.2265018527863043 Energy: 1.2276664492013596 Energy: 1.2276778338617416 Energy: 1.2265018527853415 Energy: 1.2276664473496515 Energy: 1.2276778336268916 Energy: 1.226501852783416 Energy: 1.2274253923811775 Energy: 1.226403164198922 Energy: 1.2274356311722168 Energy: 1.2274254889731635 Energy: 1.226403164201329 Energy: 1.2274355725043786 Energy: 1.2274263474427516 Energy: 1.2264031641998847 Energy: 1.2274353141864491 Energy: 1.2274257674068245 Energy: 1.2273279012157148 Energy: 1.2273780371586338 Energy: 0.1116333896013233 Energy: 1.2273284425860054 Energy: 1.227378035986879 Energy: 0.1116759583964703 Energy: 1.2273279102024224 Energy: 1.2273780331871493 Energy: 0.11151869357073231 Energy: 1.2273278974583786 Energy: -0.7303115658715738 Energy: 1.227500666811936 Energy: 1.2272636212402284 Energy: -0.7239147519807558 Energy: 1.2275006665260981 Energy: 1.2272636231010836 Energy: -0.3053387214253731 Energy: 1.2275006672074957 Energy: 1.227263620549684 Energy: 0.10965568792830645 Energy: 1.2274505199482768 Energy: 1.2264036062174557 Energy: 1.2273938159835869 Energy: 1.2274504508327686 Energy: 1.226403606209315 Energy: 1.2273945078838346 Energy: 1.227450313710877 Energy: 1.2264036062107593 Energy: 1.2273935414275754 Energy: 1.2274505344564521 Energy: 1.2276664460614344 Energy: 1.2276778335801928 Energy: 1.226501852786786 Energy: 1.2276664492105067 Energy: 1.2276778336932848 Energy: 1.2265018527853415 Energy: 1.2276664487879871 Energy: 1.2276778339276535 Energy: 1.2265018527882303 Energy: 1.2276664470267438 Energy: 1.2264031641979591 Energy: 1.227436151871907 Energy: 1.2274257326780096 Energy: 1.2264031641974777 Energy: 1.2274361542707812 Energy: 1.2274269277977787 Energy: 1.226403164201329 Energy: 1.227436040920945 Energy: 1.2274254974834313 Energy: 1.2264031642008477 Energy: 1.2273780315895482 Energy: 0.11249170331132408 Energy: 1.2273284298318516 Energy: 1.2273780366658693 Energy: 0.11173353343093229 Energy: 1.227328436306593 Energy: 1.2273780349142547 Energy: 0.11225002451437188 Energy: 1.2273289746187583 Energy: 1.227378037601855 Energy: 1.2275006665251353 Energy: 1.227263622102556 Energy: -0.7191282170417165 Energy: 1.227500667072739 Energy: 1.227263621118952 Energy: -0.47461777551278006 Energy: 1.227500665796558 Energy: 1.2272636218484485 Energy: -0.30524364886276245 Energy: 1.2275006654563627 Energy: 1.2264036062073898 Energy: 1.2273971711188532 Energy: 1.2274493607464525 Energy: 1.2264036062117223 Energy: 1.2273974498696447 Energy: 1.2274503719172873 Energy: 1.2264036062160113 Energy: 1.2273974073479792 Energy: 1.2274498362445798 Energy: 1.2264036062122037 Energy: 1.2276778335118737 Energy: 1.2265018527829346 Energy: 1.227666444869941 Energy: 1.227677833882399 Energy: 1.2265018527853415 Energy: 1.2276664449498145 Energy: 1.2276778333622367 Energy: 1.2265018527805274 Energy: 1.2276664477779484 Energy: 1.2276778331240168 Energy: 1.2274360531972144 Energy: 1.227427367992965 Energy: 1.226403164198922 Energy: 1.227436115802881 Energy: 1.2274265464725431 Energy: 1.2264031642003663 Energy: 1.2274360091251282 Energy: 1.2274260065680291 Energy: 1.226403164194589 Energy: 1.2274361622348893 Energy: 0.0033467352440687747 Energy: 1.227328444768324 Energy: 1.22737803638629 Energy: 0.1108415484822409 Energy: 1.2273279032416127 Energy: 1.2273780330389565 Energy: 0.10809483199540444 Energy: 1.2273289750061334 Energy: 1.227378033890211 Energy: 0.03947693188543673 Energy: 1.2272636194197697 Energy: -0.3039095105821834 Energy: 1.2275006677319908 Energy: 1.2272636184424246 Energy: -1.2087486980873912 Energy: 1.2275006678725244 Energy: 1.2272636231015652 Energy: -0.571325034532301 Energy: 1.2275006669178063 Energy: 1.2272636202460334 Energy: 1.2273969999182517 Energy: 1.2274505410688386 Energy: 1.2264036062102779 Energy: 1.2273971207182488 Energy: 1.2274503667206094 Energy: 1.226403606208834 Energy: 1.227396454014955 Energy: 1.2274504525444243 Energy: 1.2264036062054637 Energy: 1.2273973200535728 Energy: 1.226501852786786 Energy: 1.2276664482538633 Energy: 1.2276778338780663 Energy: 1.2265018527819718 Energy: 1.2276664461812665 Energy: 1.227677833862223 Energy: 1.226501852785823 Energy: 1.227666449426581 Energy: 1.2276778339238021 Energy: 1.2265018527877487 Energy: 1.2274261358008278 Energy: 1.226403164201329 Energy: 1.2274356394409822 Energy: 1.227425308898465 Energy: 1.2264031641960333 Energy: 1.2274360543800422 Energy: 1.2274246442350305 Energy: 1.2264031641974777 Energy: 1.2274356983090071 Energy: 1.2274254961846665 Energy: 1.2273289749609229 Energy: 1.2273780413139368 Energy: 0.11139593718841376 Energy: 1.227328441925747 Energy: 1.2273780412970867 Energy: 0.11170496195586616 Energy: 1.227328977716361 Energy: 1.2273780417989983 Energy: 0.11134361592866047 Energy: 1.2273289740360098 Energy: -0.24976673417775674 Energy: 1.2275006660328522 Energy: 1.2272636182682348 Energy: -0.6841749168553385 Energy: 1.2275006679880236 Energy: 1.2272636205270568 Energy: -0.526131137537641 Energy: 1.2275006680149838 Energy: 1.2272636179612142 Energy: -0.2894238156600509 Energy: 1.2274503453311036 Energy: 1.2264036062049823 Energy: 1.2273972485382276 Energy: 1.2274504944140596 Energy: 1.226403606208834 Energy: 1.2273974120201183 Energy: 1.2274504680612375 Energy: 1.2264036062097965 Energy: 1.227397224278222 Energy: 1.2274504431106878 Energy: 1.2276664482317174 Energy: 1.2276778339921213 Energy: 1.2265018527843785 Energy: 1.227666448121514 Energy: 1.2276778339180248 Energy: 1.2265018527819718 Energy: 1.2276664469738303 Energy: 1.2276778339440222 Energy: 1.2265018527896745 Energy: 1.2276664480753405 Energy: 1.226403164198922 Energy: 1.2274357764964363 Energy: 1.2274253454949187 Energy: 1.2264031642018107 Energy: 1.2274350811482357 Energy: 1.2274255256682227 Energy: 1.2264031642003663 Energy: 1.227435919806706 Energy: 1.22742666507963 Energy: 1.2264031641969964 minimum gb energy = -1.2087486980873912 eV minimum distance = 2.25768810416488 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: -0.9022139129648629 Energy: -1.0840346589030996 Energy: -0.981896345919083 Energy: -0.5018444562446476 Energy: -1.0840346588616356 Energy: -0.9818963459212652 Energy: -0.9022139127096516 Energy: -1.0840346588747296 Energy: -0.981896345919083 Energy: -0.5018444562555194 Energy: -0.7082169173048317 Energy: -0.8728926162590052 Energy: -0.8618359889820185 Energy: -0.7082169173026495 Energy: -0.8728926162590052 Energy: -0.8618359889842008 Energy: -0.7082169173026495 Energy: -0.8728926162633699 Energy: -0.8618359889820185 Energy: -0.7082169173048317 Energy: -0.6871565751699463 Energy: -0.9724552574025309 Energy: -0.9326982693901329 Energy: -0.6871565751699463 Energy: -0.9724552574112602 Energy: -0.9326982693923151 Energy: -0.6871565751699463 Energy: -0.9724552574068955 Energy: -0.9326982693901329 Energy: -0.6871565751721286 Energy: -0.7314947619107928 Energy: -0.985203679969941 Energy: -1.0826537884017062 Energy: -0.7314947619151574 Energy: -0.9852036799655763 Energy: -1.0826537884017062 Energy: -0.7314947619173395 Energy: -0.9852036800026757 Energy: -1.0826537884017062 Energy: -0.7314947619151574 Energy: -0.7460581312999265 Energy: -0.9148832710844518 Energy: -0.9461923111146232 Energy: -0.7460581312999265 Energy: -0.914883271025569 Energy: -0.9461923094459093 Energy: -0.7460581312977442 Energy: -0.914883271064811 Energy: -0.9461923102311841 Energy: -0.7460581313042912 Energy: -0.9668197776980819 Energy: -0.9986223803735153 Energy: -0.9198679958187589 Energy: -0.9668197776915747 Energy: -0.9986224421862032 Energy: -0.9198679958187589 Energy: -0.9668197777133581 Energy: -0.9986223735110205 Energy: -0.9198679958187589 Energy: -0.9668197777439106 Energy: -0.8937564204214571 Energy: -0.8730598396812504 Energy: -0.9365421284880519 Energy: -1.1335937789099386 Energy: -0.8730598405319548 Energy: -0.9365421284880519 Energy: -0.8937564204192747 Energy: -0.8730598397379509 Energy: -0.9365421284858696 Energy: -1.133593778899067 Energy: -1.425666983830631 Energy: -0.8838784994872629 Energy: -0.7902115601892074 Energy: -1.425666983830631 Energy: -0.8838784994916276 Energy: -0.7902115601892074 Energy: -1.425666983830631 Energy: -0.8838784994894454 Energy: -0.7902115601892074 Energy: -1.4256669838284886 Energy: -0.9651438588913905 Energy: -1.3823656776370628 Energy: -1.0242051236718683 Energy: -0.9651438584355256 Energy: -0.9883384372623594 Energy: -1.0441587309298324 Energy: -0.965143860167487 Energy: -1.382365677645792 Energy: -1.0242051236696859 Energy: -0.965143858690737 Energy: -1.07140040858057 Energy: -1.0486671295435495 Energy: -1.3168963271253376 Energy: -0.8467287121039756 Energy: -1.0486671258745293 Energy: -1.2139125305704859 Energy: -1.07140040858057 Energy: -1.0486671319866268 Energy: -1.3168963271318845 Energy: -0.8467287120996109 Energy: -1.127847573580227 Energy: -1.2067977025934455 Energy: -1.061170488592246 Energy: -1.1278475735715372 Energy: -1.2067977026152685 Energy: -1.0611704885900637 Energy: -1.1278475735759017 Energy: -1.2067977026218157 Energy: -1.0611704885966107 Energy: -1.1278475735671725 Energy: -1.0931679420619538 Energy: -0.6973865124429267 Energy: -0.8697878251302623 Energy: -1.093167942413147 Energy: -0.771986546256485 Energy: -0.8697878250975276 Energy: -1.0931679416911195 Energy: -0.6973865124429267 Energy: -0.869787825160775 Energy: -1.0931679421710296 Energy: -1.0395821112323878 Energy: -0.9546878032330991 Energy: -1.052372630068888 Energy: -1.0395821112302055 Energy: -0.9546878026332413 Energy: -1.0523726300579763 Energy: -1.03958211123457 Energy: -0.9546878030695052 Energy: -1.0523726300645233 Energy: -1.0395821112302055 Energy: -0.972532361210657 Energy: -1.09551511579442 Energy: -0.8718804226656053 Energy: -0.9725323611844693 Energy: -1.0955151157682321 Energy: -0.8718804226895711 Energy: -0.9725323612041101 Energy: -1.095515115781326 Energy: -0.8718804226939357 Energy: -0.9725323612041101 Energy: -1.1130029657455038 Energy: -0.9205946905357041 Energy: -0.9861400602031316 Energy: -1.1130029657455038 Energy: -0.9205946905313395 Energy: -1.0136042146155178 Energy: -1.1130029657411395 Energy: -0.9205946905313395 Energy: -0.9861400602031316 Energy: -1.1130029657411395 Energy: -1.0023236782835154 Energy: -0.7577852067933541 Energy: -0.7974029746715313 Energy: -1.0023236782769684 Energy: -0.7577852067999011 Energy: -0.7974029746737136 Energy: -1.0023236782835154 Energy: -0.7577852067868072 Energy: -0.7974029746737136 Energy: -1.0023236782856977 Energy: -1.4626760816508182 Energy: -0.9708654777464547 Energy: -0.9497153542404497 Energy: -1.4626760829094563 Energy: -0.9708654777072128 Energy: -0.9497153542404497 Energy: -1.4626760812014605 Energy: -0.9708654777312183 Energy: -0.9497153542404497 Energy: -1.4626760830708678 Energy: -0.9709169475589347 Energy: -1.0510296140663422 Energy: -0.8444587382376226 Energy: -0.9709169475611169 Energy: -1.0510296140663422 Energy: -0.8444587375766999 Energy: -0.9709169475589347 Energy: -1.0510296140684847 Energy: -0.8444587373454543 Energy: -0.9709169475567522 Energy: -1.0735663601577832 Energy: -0.9851466776884948 Energy: -1.1383858396304876 Energy: -1.0735663601534187 Energy: -0.9851466776841301 Energy: -1.1383858396196158 Energy: -1.0735663601534187 Energy: -0.9851466776841301 Energy: -1.1383858396283053 Energy: -1.0735663601534187 Energy: -0.9052468597734947 Energy: -1.0657468649993578 Energy: -0.8919313848400783 Energy: -0.9052468597691302 Energy: -1.0657468649971753 Energy: -0.8919313848357137 Energy: -0.9052468597800418 Energy: -1.0657468649884463 Energy: -0.8919313848357137 Energy: -0.9052468597756772 Energy: -1.2578980392975343 Energy: -1.061895667118705 Energy: -0.7163212855653416 Energy: -1.257898039325904 Energy: -1.061895667149218 Energy: -0.7163212855740708 Energy: -1.2578980392822579 Energy: -1.0618956671601294 Energy: -0.7163212855631593 Energy: -1.2578980393215398 Energy: -0.8602508549848431 Energy: -1.0194168052197898 Energy: -0.9437419999032127 Energy: -0.860250865008118 Energy: -1.0194168052416128 Energy: -0.943741999896666 Energy: -0.8602508549848431 Energy: -1.0194168052372483 Energy: -0.9437419999010304 Energy: -0.8602508549913901 Energy: -0.8843203669035532 Energy: -1.247775108547331 Energy: -1.0352399519732272 Energy: -1.0401680241313387 Energy: -0.6812601093464569 Energy: -1.0352399521280922 Energy: -0.8843203669013708 Energy: -1.2477751084426196 Energy: -1.0352399520975395 Energy: -1.0401680241182447 Energy: -0.9452658440080678 Energy: -0.9772894712744221 Energy: -0.7647688365879364 Energy: -0.9452658440713548 Energy: -0.9776605302727777 Energy: -0.7647688365879364 Energy: -0.9452658440320731 Energy: -0.977658944927913 Energy: -0.7647688365901186 Energy: -0.9452658440931382 Energy: -0.9606130136815131 Energy: -0.6976262752125134 Energy: -1.067923178924455 Energy: -0.9606130136880602 Energy: -0.6976262751972371 Energy: -1.0679231901845443 Energy: -0.9606130136836954 Energy: -0.6976262752081487 Energy: -1.067923349747542 Energy: -0.9606130136880602 Energy: -0.981493374465734 Energy: -0.5473909369991733 Energy: -0.8607430161787438 Energy: -1.0021835789531135 Energy: -0.547390936990444 Energy: -1.0456109417249202 Energy: -0.9814933744679164 Energy: -0.5473909369926262 Energy: -0.8607430161874731 Energy: -1.0021835789662075 Energy: -0.6410473726061042 Energy: -1.313162141211326 Energy: -1.0751720928479804 Energy: -0.6410102415726174 Energy: -1.313162141211326 Energy: -1.075172242876303 Energy: -0.6239391914925274 Energy: -1.313162141211326 Energy: -1.0751722441720402 Energy: -0.6410423985267059 Energy: -0.9488820478158531 Energy: -0.7501796675803573 Energy: -1.125236094860038 Energy: -0.948882047842001 Energy: -0.7501796675825394 Energy: -1.1252360948731317 Energy: -0.9488820478158531 Energy: -0.7501796675803573 Energy: -1.1252360948818612 Energy: -0.9488820478616418 Energy: -0.9574698302425547 Energy: -1.0758594077000854 Energy: -0.7631219876633477 Energy: -0.8650647907857015 Energy: -1.0120164235575158 Energy: -0.7631219876589831 Energy: -0.957469761059092 Energy: -1.0758594077000854 Energy: -0.7631219876633477 Energy: -0.8650647898542912 Energy: -0.7783636750922652 Energy: -0.7607686937328033 Energy: -1.1538480134812181 Energy: -0.7783636750944476 Energy: -0.7607686937328033 Energy: -1.1538480130056725 Energy: -0.7783636750922652 Energy: -0.7607686937328033 Energy: -1.1538480134179707 Energy: -0.7783636750988122 Energy: -1.6420355023736986 Energy: -0.9226778981505644 Energy: -0.7341779784403515 Energy: -1.6420354933713088 Energy: -0.922677898087317 Energy: -1.1965936774717583 Energy: -1.642035508751919 Energy: -0.9226778981527466 Energy: -0.734177978435987 Energy: -1.6420355109398246 Energy: -0.9978434036605285 Energy: -0.705136996839521 Energy: -1.3188510258483628 Energy: -0.9978434036561636 Energy: -0.7051369968417033 Energy: -1.3188510260315975 Energy: -0.9978434036583461 Energy: -0.7051369968329739 Energy: -1.3188510255887866 Energy: -0.9978434036561636 Energy: -0.9444834008965842 Energy: -0.8976064350992615 Energy: -1.1653851131824164 Energy: -1.1623716402760897 Energy: -0.8976064350992615 Energy: -1.1653851131824164 Energy: -0.944483400894402 Energy: -0.897606435103626 Energy: -1.1653851131780517 Energy: -1.162371640147413 Energy: -1.1129812264580645 Energy: -0.986049100203129 Energy: -0.7474217184250506 Energy: -1.1948930238756073 Energy: -0.9860491007898927 Energy: -0.6753660761725144 Energy: -1.112981204701337 Energy: -0.9860491005194052 Energy: -0.747421718420686 Energy: -1.1948930238690603 Energy: -0.9684294921852548 Energy: -1.042864131816067 Energy: -1.3890570610103672 Energy: -0.9684294921830724 Energy: -1.042864131816067 Energy: -1.3890570622908283 Energy: -0.9684294921852548 Energy: -1.042864131816067 Energy: -1.389057061952689 Energy: -0.9684294921830724 Energy: -0.9519157897386058 Energy: -0.9770531116865055 Energy: -0.9273725895753578 Energy: -0.951915789673176 Energy: -0.9770531116995995 Energy: -0.9273725895753578 Energy: -0.9519157897015064 Energy: -0.9770531116908704 Energy: -0.927372589562264 Energy: -0.9519157896709937 Energy: -1.1476884529835447 Energy: -1.1476889630536533 Energy: -0.7667057083847199 Energy: -1.1476884530271512 Energy: -1.1477545679455246 Energy: -0.9989406431642102 Energy: -1.1476884530162792 Energy: -1.1475796931864803 Energy: -0.7667057083869022 Energy: -1.147688453024969 Energy: -1.0887615719975 Energy: -1.153084663112705 Energy: -0.8755635808711553 Energy: -1.0887615719975 Energy: -1.153084662748418 Energy: -0.875563580919166 Energy: -1.0887615719975 Energy: -1.1530846631781346 Energy: -0.875563580986778 Energy: -1.0887615719975 Energy: -0.8459098093091537 Energy: -0.6631218978059038 Energy: -0.8438417244213158 Energy: -0.8459098093135184 Energy: -0.6631218977928496 Energy: -0.8438417245784025 Energy: -0.8459098093157007 Energy: -0.6631218978059038 Energy: -0.843841724894679 Energy: -0.8459098093222477 Energy: -1.1294310669983665 Energy: -1.168354351158538 Energy: -0.7008337245217077 Energy: -1.1294308247319738 Energy: -1.1683761723119206 Energy: -0.7008337245217077 Energy: -1.1294310838994124 Energy: -1.1683646832422132 Energy: -0.7008337245195253 Energy: -1.1294309780454281 Energy: -1.1464767086366292 Energy: -0.7821241537322039 Energy: -0.843144410614151 Energy: -1.1464767086344467 Energy: -0.7821241537387509 Energy: -0.8431444106119688 Energy: -1.1464767086322647 Energy: -0.7821241537343863 Energy: -0.8431444106272449 Energy: -1.1464767086497232 Energy: -0.6873278209785237 Energy: -1.2378199083350294 Energy: -0.963967440211397 Energy: -0.6873278209763414 Energy: -0.7337535131711358 Energy: -1.1115058269939617 Energy: -0.6873278209785237 Energy: -1.2378199084179178 Energy: -0.9639674034645345 Energy: -0.6873278209741591 Energy: -0.9515977270583651 Energy: -0.9719185683494856 Energy: -0.8456603075403156 Energy: -0.9515977270605473 Energy: -0.9719185683451208 Energy: -0.8456603075490052 Energy: -0.9515977270605473 Energy: -0.9719185683473033 Energy: -0.8456603075381334 Energy: -0.9515977270583651 Energy: -0.9176595466853497 Energy: -1.2678890664110858 Energy: -1.172283507441354 Energy: -0.9176595466853497 Energy: -1.2678890664067213 Energy: -1.172283506856733 Energy: -0.9176595466831673 Energy: -1.2678890664241402 Energy: -1.1722835076376827 Energy: -0.9176595466875319 Energy: -0.9898787690321635 Energy: -1.0564588133351043 Energy: -1.0032232410141262 Energy: -0.9898787690234342 Energy: -1.0632898009594323 Energy: -1.0032232410163087 Energy: -0.9898787690299812 Energy: -1.056458813332922 Energy: -1.0032232410141262 Energy: -0.9898787690234342 Energy: -1.0487360767577953 Energy: -1.468076671048309 Energy: -0.9638294476471597 Energy: -1.0487360767621599 Energy: -1.468076671305703 Energy: -0.9638294477845659 Energy: -1.048736076764342 Energy: -1.46807667058804 Energy: -0.9638294474769793 Energy: -1.0487360767599774 Energy: -0.8798922175707314 Energy: -0.7861564868660674 Energy: -1.0273378746754873 Energy: -0.8798922171453792 Energy: -0.7861564881247053 Energy: -0.9964333658831533 Energy: -0.8798922171890254 Energy: -0.7861564868398797 Energy: -1.027337874673305 Energy: -0.8798922168465216 Energy: -0.8545055181929847 Energy: -0.8992888246391548 Energy: -0.9641486878070789 Energy: -0.854505518195167 Energy: -0.8992888246413371 Energy: -0.9641486878550896 Energy: -0.8545055181929847 Energy: -0.8992888246391548 Energy: -0.964148687822355 Energy: -0.854505518195167 Energy: -0.7065246425968408 Energy: -1.024961549041658 Energy: -0.6229984005206143 Energy: -0.7065246426012054 Energy: -1.024961549117999 Energy: -0.6229984005206143 Energy: -0.7065246425946585 Energy: -1.0249615490394757 Energy: -0.6229984005227966 Energy: -0.7065246425968408 minimum gb energy = -1.6420355109398246 eV minimum distance = 2.22299949471755 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: -0.5851368054668711 Energy: -0.8736065063707416 Energy: -0.8195343526234907 Energy: -0.585136805464486 Energy: -0.8736065063437096 Energy: -0.8195343526234907 Energy: -0.5851368054668711 Energy: -0.8736065063476849 Energy: -0.8195343526250808 Energy: -0.585136805466076 Energy: -0.5507206226814173 Energy: -0.5617433819996673 Energy: -0.6206983485363164 Energy: -0.5507206227100394 Energy: -0.5617433801106185 Energy: -0.6206983485347263 Energy: -0.5507206226114526 Energy: -0.5617433809959476 Energy: -0.6206983485347263 Energy: -0.5507206226201982 Energy: -0.2427191266329094 Energy: -0.6077131285590051 Energy: -0.32031250146351026 Energy: -0.5260846003906527 Energy: -0.6077131285423089 Energy: -0.14000481382723695 Energy: -0.5260845876809893 Energy: -0.6077131285423089 Energy: -0.3199617529965693 Energy: -0.5260845890494942 Energy: -0.48530319882250395 Energy: -0.5271612920547272 Energy: -0.5523605417895286 Energy: -0.48530319882250395 Energy: -0.527161292053932 Energy: -0.5523605417895286 Energy: -0.4853031988240941 Energy: -0.5271612920483667 Energy: -0.5523605417903236 Energy: -0.48530319882329903 Energy: -0.5655103265382297 Energy: -0.7237142901958037 Energy: -0.2580197136916757 Energy: -0.565510326543 Energy: -0.7237142901965987 Energy: -0.2580197136900856 Energy: -0.5655103265414099 Energy: -0.7237142901958037 Energy: -0.2580197136916757 Energy: -0.565510326540615 Energy: -0.46217539144636294 Energy: -0.6434405971940189 Energy: -0.6777632939215091 Energy: -0.46217539144636294 Energy: -0.6434405971924289 Energy: -0.6777630639675598 Energy: -0.46217539144636294 Energy: -0.6434405971916337 Energy: -0.6777635026156378 Energy: -0.46217539144636294 Energy: -0.6159909157996792 Energy: -0.8230360199391203 Energy: -0.5269924641219633 Energy: -0.6159909157988841 Energy: -0.8230360199383254 Energy: -0.5269924635553066 Energy: -0.6159909158044495 Energy: -0.8230360199391203 Energy: -0.5269924633836471 Energy: -0.6159909158004743 Energy: -0.5896520743665489 Energy: -0.44187071321015264 Energy: -0.5917090965834081 Energy: -0.5896520600738602 Energy: -0.44187071321174276 Energy: -0.5917090965754574 Energy: -0.5896520694179872 Energy: -0.441870713215718 Energy: -0.5917090965730722 Energy: -0.5896520697223484 Energy: -0.6202826979806108 Energy: -0.6572767812471757 Energy: -0.5085907040449628 Energy: -0.6202826979782257 Energy: -0.6572767812455856 Energy: -0.5085907040433727 Energy: -0.6202826979790206 Energy: -0.6572767812471757 Energy: -0.5085907040449628 Energy: -0.6202826979901513 Energy: -0.5209409300325198 Energy: -0.6004509582886466 Energy: -0.5485532110171947 Energy: -0.5209409300349049 Energy: -0.6004509582886466 Energy: -0.5485532110140144 Energy: -0.5209409300341099 Energy: -0.6004509582886466 Energy: -0.5485532110132194 Energy: -0.5209409300341099 Energy: -0.5058673945200012 Energy: -0.6784435952864406 Energy: -0.667296741004787 Energy: -0.5058673944485186 Energy: -0.6784477851639863 Energy: -0.6672967410111474 Energy: -0.505867394306276 Energy: -0.6784471658724469 Energy: -0.6672967410095573 Energy: -0.5058673942458519 Energy: -0.6534479472012104 Energy: -0.6282084351083641 Energy: -0.6865162219265224 Energy: -0.6534479471980301 Energy: -0.6282083769354798 Energy: -0.6865162219281125 Energy: -0.653447947195645 Energy: -0.628208436504696 Energy: -0.6865162219281125 Energy: -0.6534479472035954 Energy: -0.518708098710186 Energy: -0.5735983194837881 Energy: -0.8716868839592756 Energy: -0.5187080987117759 Energy: -0.573598319482993 Energy: -0.8716868839600707 Energy: -0.518708098710186 Energy: -0.573598319482993 Energy: -0.8716868839608657 Energy: -0.518708098710981 Energy: -0.5860076610800907 Energy: -0.6387628751848574 Energy: -0.4188924291998926 Energy: -0.5860076610808859 Energy: -0.6387628751840624 Energy: -0.41889242919830255 Energy: -0.586007661084066 Energy: -0.6387628751864476 Energy: -0.4188924291990976 Energy: -0.5860076610816809 minimum gb energy = -0.8736065063707416 eV minimum distance = 2.20329814648444 Angstroms sigma value = 33