Model name: model_name=EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_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=3.700475549697878 cohesive_energy=4.000384142553119 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: 0.01668637730716169 Energy: 0.07981750089401109 Energy: 0.07981750089263158 Energy: 0.01668637730716169 Energy: 0.07981750089401109 Energy: 0.07981750089263158 Energy: 0.01668637730716169 Energy: 0.07981750089263158 Energy: 0.07981750089263158 Energy: 0.016686377304402686 Energy: 0.07412328118499842 Energy: -0.5593496640429978 Energy: 0.07304187107660595 Energy: 0.07412328118499842 Energy: -0.5593496640429978 Energy: 0.07304187107522644 Energy: 0.07412328118499842 Energy: -0.5593496640429978 Energy: 0.07304187107522644 Energy: 0.07412328118499842 Energy: -0.5581548584144524 Energy: -0.06252455089258208 Energy: -1.952937461327083 Energy: -0.559731357406591 Energy: 0.18995444509717077 Energy: -1.1167578564536915 Energy: -0.5537630089095945 Energy: -1.405254675278528 Energy: 0.18995602954926377 Energy: -0.553392233716292 Energy: 0.07412328118499842 Energy: 0.07304187107798546 Energy: -0.559349664047105 Energy: 0.07412328118499842 Energy: 0.07304187107660595 Energy: -0.5593496640457568 Energy: 0.07412328118499842 Energy: 0.07304187107660595 Energy: -0.5593496640429978 Energy: 0.07412328118637791 Energy: 0.01668637730716169 Energy: 0.07981750089125207 Energy: 0.07981750088987256 Energy: 0.01668637730716169 Energy: 0.07981750089125207 Energy: 0.07981750089125207 Energy: 0.01668637730716169 Energy: 0.07981750089125207 Energy: 0.07981750089125207 Energy: 0.01668637730716169 Energy: 0.07412328118499842 Energy: -0.5593496640457568 Energy: 0.07304187107660595 Energy: 0.07412328118637791 Energy: -0.5593496640443772 Energy: 0.07304187107660595 Energy: 0.07412328118637791 Energy: -0.5593496640457568 Energy: 0.07304187107660595 Energy: 0.07412328118637791 Energy: -0.5558089314130926 Energy: -0.0625245508939616 Energy: -1.6901696984673562 Energy: -0.5548746311832946 Energy: -0.06252455089258208 Energy: -0.557008176569156 Energy: -0.5577270638443721 Energy: -0.0625245508939616 Energy: -1.9529371462380516 Energy: -0.558767357615679 minimum gb energy = -1.952937461327083 eV minimum distance = 2.36800601659039 Angstroms sigma value = 3 ======================================== theta = 23.07391806563098 ======================================== Energy: -3.869504215951203 Energy: -4.5850002199950115 Energy: -4.385998557921147 Energy: -4.8148241792202695 Energy: -4.585000662978075 Energy: -4.385998731933687 Energy: -3.8695934521799304 Energy: -4.585000883454684 Energy: -4.385998545915153 Energy: -4.483415274879989 Energy: -2.9264459001398544 Energy: -2.645566561642057 Energy: -4.68031516190653 Energy: -2.926446542384311 Energy: -2.6455665616369575 Energy: -4.68031502709144 Energy: -2.9264461302543983 Energy: -2.6455665616396606 Energy: -4.680315037499804 Energy: -2.9264464921073494 Energy: -3.4217991849857627 Energy: -3.149546570933483 Energy: -3.1599469343866873 Energy: -3.4283631042522034 Energy: -3.4433171517423804 Energy: -3.1606492962375814 Energy: -3.4060498135392283 Energy: -3.358121087287652 Energy: -3.160625892663636 Energy: -3.3523950004926495 Energy: -4.363135020786395 Energy: -4.205326917718427 Energy: -3.833431486588413 Energy: -4.363135058481874 Energy: -4.205326917188157 Energy: -3.8334314865961545 Energy: -4.363134799505319 Energy: -4.2053269164484455 Energy: -3.833431486772112 Energy: -4.3631350269761935 Energy: -2.5156073336896263 Energy: -4.181008863246762 Energy: -2.1709231217881206 Energy: -2.515607333656204 Energy: -4.551628232648243 Energy: -4.151382966347701 Energy: -2.5156073334440596 Energy: -4.1810087845032635 Energy: -2.1092915123033933 Energy: -2.5156073336797964 Energy: -1.762674847811803 Energy: -4.040825102435784 Energy: -1.9421472471440622 Energy: -1.7602264511612533 Energy: -4.040825102401993 Energy: -2.024641927778578 Energy: -1.4587342266483978 Energy: -4.040825102409796 Energy: -2.2638930304233327 Energy: -1.5887547015711287 Energy: -2.672473994838036 Energy: -4.83382929088917 Energy: -1.0511982469738435 Energy: -2.6835351314651374 Energy: -4.833811015349898 Energy: -1.0506630121621061 Energy: -2.7726355106951415 Energy: -4.8338051843361685 Energy: -1.548867836440695 Energy: -2.709984948944428 Energy: -3.966182811344291 Energy: -4.453624331698766 Energy: -2.826845468557435 Energy: -3.966182940362416 Energy: -4.443070867275715 Energy: -4.629616076439029 Energy: -3.9661830590745306 Energy: -4.4407540158569745 Energy: -2.8268454702063646 Energy: -3.966183501371641 Energy: -3.713810158884009 Energy: -4.172999282294369 Energy: -4.476082929427217 Energy: -4.1666872263603985 Energy: -4.173017203776779 Energy: -4.476082541653713 Energy: -3.713810159942828 Energy: -4.1730283364375165 Energy: -4.4760828342551235 Energy: -4.16667125650295 Energy: -1.359870850117497 Energy: -1.1642180742953965 Energy: -3.4771451398050015 Energy: -1.8280555569682575 Energy: -1.1642180745987152 Energy: -1.2843354543200929 Energy: -1.5012122967895556 Energy: -1.1642180749081157 Energy: -3.4771443895114538 Energy: -2.164031753576536 Energy: -1.8641652051737199 Energy: -3.4046635502591385 Energy: -4.263706129748194 Energy: -1.595229812651886 Energy: -3.404663550393564 Energy: -4.263705800294353 Energy: -1.4748295242096006 Energy: -3.4046635503469327 Energy: -4.2637063249362 Energy: -1.314182026487435 Energy: -3.9171072123881374 Energy: -4.4716092916978765 Energy: -4.885313381347269 Energy: -3.9171071838701774 Energy: -4.4716076296895535 Energy: -4.88531338206941 Energy: -3.91710720748927 Energy: -4.471600961937548 Energy: -4.885313382984403 Energy: -3.9171071980651395 Energy: -3.041202947297236 Energy: -1.4251545483051618 Energy: -2.3219385797864542 Energy: -3.041202947139894 Energy: -1.7597147761833598 Energy: -2.2636559361195805 Energy: -3.041202945211299 Energy: -1.4251569523357204 Energy: -2.3559899277389715 Energy: -3.0412029481463683 Energy: -1.2550301137448814 Energy: -2.561397411039109 Energy: -1.7834374115061957 Energy: -4.657660402338241 Energy: -1.5634282500485923 Energy: -1.5994119418559654 Energy: -1.3068757665171282 Energy: -0.9476228905491801 Energy: -1.9284571327946427 Energy: -1.1147437248470211 Energy: -4.497226897210827 Energy: -4.1765566340069515 Energy: -4.395786045311798 Energy: -4.497233264330577 Energy: -4.176556634049467 Energy: -4.395786092991415 Energy: -4.497238338465853 Energy: -4.1765566340018525 Energy: -4.395785999113938 Energy: -4.497227257619866 Energy: -4.188029603796958 Energy: -2.088595880498633 Energy: -3.5259727640262435 Energy: -4.1880295988515215 Energy: -2.105401327822568 Energy: -3.255900511316956 Energy: -4.188029643348414 Energy: -2.0827223719912524 Energy: -3.5259726990945808 Energy: -4.188029622513128 Energy: -2.561761728225819 Energy: -1.924663390579709 Energy: -3.3132739044825312 Energy: -2.441241555986123 Energy: -1.8674811931319049 Energy: -3.313273903610729 Energy: -2.5237957249134677 Energy: -2.6094127957307287 Energy: -3.3132739044993653 Energy: -2.4563493431305274 Energy: -3.0044959092642722 Energy: -4.472866007549195 Energy: -4.496463312814359 Energy: -4.618534401110288 Energy: -4.472870262738589 Energy: -4.496463766712771 Energy: -3.0044959123963104 Energy: -4.472871612469425 Energy: -4.4964631514873155 Energy: -4.618534401345716 Energy: -3.6419362112025837 Energy: -4.098234990593996 Energy: -4.267420931397287 Energy: -3.6419352908597884 Energy: -4.10429035613756 Energy: -4.267412867478454 Energy: -3.641934983379428 Energy: -4.095890498368533 Energy: -4.267441159587656 Energy: -3.641937036659464 Energy: -3.9014071281983163 Energy: -3.796869332571127 Energy: -2.7814423924187284 Energy: -3.934519118246561 Energy: -3.796869247526014 Energy: -2.7814423922380396 Energy: -3.8910920675676537 Energy: -3.796867835972268 Energy: -2.78144239244914 Energy: -3.8911942928029024 Energy: -4.660090499343901 Energy: -2.7051167621576084 Energy: -3.9332607341437296 Energy: -1.6727058763377938 Energy: -0.729699472850148 Energy: -3.933260735192843 Energy: -1.6973408953165907 Energy: -2.7025350620937036 Energy: -3.9332607336050436 Energy: -1.7775740293131523 Energy: -4.8675122739519665 Energy: -2.030838633358123 Energy: -3.0794212245681565 Energy: -4.8675118998225715 Energy: -4.714878560775924 Energy: -4.752827644598289 Energy: -4.867512548345236 Energy: -2.0397845778672625 Energy: -3.07821728950383 Energy: -4.867512355950133 Energy: -4.331567972162938 Energy: -4.629545547783311 Energy: -3.407094729980247 Energy: -4.331568031393171 Energy: -4.629545552962458 Energy: -3.4577919325723157 Energy: -4.331568003426493 Energy: -4.629545541139917 Energy: -3.2158055887507095 Energy: -4.331568115298305 Energy: -1.99903317576399 Energy: -2.7974249830806497 Energy: -1.6649772975553225 Energy: -1.9990332258642562 Energy: -2.8536765646448545 Energy: -2.482219368008894 Energy: -1.9990332208766117 Energy: -2.710631852638343 Energy: -2.4954684094734976 Energy: -1.999033332272589 Energy: -1.3726170722938114 Energy: -4.658150558008818 Energy: -3.724143667590747 Energy: -1.3744533606528782 Energy: -4.658150606416965 Energy: -3.6717583965689373 Energy: -1.8483480843484215 Energy: -4.658150702374356 Energy: -3.7242011077300345 Energy: -1.3802917071124179 Energy: -4.894988001680265 Energy: -4.585000819876127 Energy: -4.385998683460356 Energy: -4.366812532344178 Energy: -4.585000875918598 Energy: -4.385998472840216 Energy: -4.819717748910273 Energy: -4.585000335568331 Energy: -4.385998468009298 Energy: -4.369170450973543 Energy: -2.9264464993066324 Energy: -2.6455665616474633 Energy: -4.680315107437973 Energy: -2.926446725179571 Energy: -2.6455665616396606 Energy: -4.6803151043721645 Energy: -2.9264466196042123 Energy: -2.6455665616393533 Energy: -4.68031511318462 Energy: -2.9264463505384617 Energy: -3.1564184173378402 Energy: -3.1508188111452147 Energy: -3.1605078753733937 Energy: -2.888100573242708 Energy: -3.1507146380191946 Energy: -3.1602702464687247 Energy: -3.0838009761882192 Energy: -3.1513602188560346 Energy: -3.160696156884294 Energy: -2.978786641279991 Energy: -4.363135095826422 Energy: -4.205326910727479 Energy: -3.833431485682513 Energy: -4.363135276319546 Energy: -4.205326911136531 Energy: -3.8334314865242107 Energy: -4.363134961332589 Energy: -4.205326915619219 Energy: -3.8334314865420893 Energy: -4.363134669500565 minimum gb energy = -4.894988001680265 eV minimum distance = 2.36114492969024 Angstroms sigma value = 75 ======================================== theta = 34.04773236999154 ======================================== Energy: -1.454073364494419 Energy: -1.5958045554206366 Energy: -1.8347146817877098 Energy: -1.4112897216778972 Energy: -1.5958045705089183 Energy: -1.8347149830800127 Energy: -1.3394782506340694 Energy: -1.5958045674352141 Energy: -1.8347148353946512 Energy: -1.2922513124828208 Energy: -1.4469161674939388 Energy: -1.0391238869154105 Energy: -1.4769874387918438 Energy: -1.0458707306672979 Energy: -1.459957077660736 Energy: -1.4422773906538715 Energy: -0.9793792909504903 Energy: -1.1841667897753434 Energy: -1.2306716499745158 Energy: -1.4051723875241542 Energy: -1.4110287900950742 Energy: -1.9754684101352422 Energy: -1.606561025166674 Energy: -1.2866886205257964 Energy: -1.9627517106151557 Energy: -1.6023665128086575 Energy: -1.8504477769853402 Energy: -1.959873883024711 Energy: -1.6066611797459267 Energy: -1.3374240024994344 Energy: -1.3175698808139344 Energy: -1.2528425790418682 Energy: -2.056530750823457 Energy: -1.7510045147831736 Energy: -1.1148821817398742 Energy: -2.056530836718608 Energy: -1.4714624419799853 Energy: -1.2487849315594737 Energy: -2.0565308335031953 Energy: -1.7151013784838656 Energy: -1.9902824476319698 Energy: -1.2484600139795978 Energy: -1.0399977113772538 Energy: -2.248475162394828 Energy: -1.4943260425638822 Energy: -0.9993623322907582 Energy: -2.2382313881982867 Energy: -1.4864977953986227 Energy: -1.0461769141005453 Energy: -2.2059352819057776 Energy: -1.7831800492852221 Energy: -1.2492480537140727 Energy: -1.0785054752622705 Energy: -1.7831849842455632 Energy: -1.289079010912638 Energy: -1.0683751134308264 Energy: -1.7831996585401702 Energy: -1.3976200506529664 Energy: -1.0829633565984964 Energy: -1.7832003363947078 Energy: -1.7254804497577294 Energy: -1.498110957461162 Energy: -1.7694050612840555 Energy: -1.7254813766320802 Energy: -1.185130421108103 Energy: -1.808513492225629 Energy: -1.725481664421579 Energy: -1.4931450032046136 Energy: -1.7961875708976773 Energy: -1.7254806804804734 Energy: -1.0990608604136607 Energy: -1.2355873095121719 Energy: -1.781510635983666 Energy: -1.2102705312994346 Energy: -1.3066842247498691 Energy: -1.803913499935356 Energy: -0.9888961156073044 Energy: -1.2776098821298203 Energy: -1.6412470130692376 Energy: -0.9909752914233813 Energy: -1.5864910475978478 Energy: -1.7173193722484448 Energy: -1.4685334124332006 Energy: -1.586561502521599 Energy: -0.9562348067780244 Energy: -1.4694149241261314 Energy: -1.5871880533916989 Energy: -1.1880037379018171 Energy: -1.6915338995142357 Energy: -1.5870569942333166 Energy: -2.144246037786851 Energy: -1.0295942346430218 Energy: -1.3682645293541056 Energy: -2.1442454649338063 Energy: -1.61170196698189 Energy: -1.2248465348019397 Energy: -2.1442462979263515 Energy: -1.0145749494045648 Energy: -1.3190422573431384 Energy: -2.1442465996191387 Energy: -1.4574847800764978 Energy: -1.164371301333394 Energy: -1.24507794295953 Energy: -1.4326767909583265 Energy: -1.1543148168727502 Energy: -1.3106048104823882 Energy: -1.4290406441695025 Energy: -1.1353041499997394 Energy: -1.332424744015516 Energy: -1.450354286356218 Energy: -0.8616164934445324 Energy: -1.5952004331883307 Energy: -1.3555579127112367 Energy: -0.8905562973775559 Energy: -1.595200600830436 Energy: -1.3398072404520085 Energy: -0.8812749932162124 Energy: -1.5951998260220375 Energy: -1.3581303389583907 Energy: -0.9812500686771265 Energy: -1.8482245889159514 Energy: -1.774033205020677 Energy: -1.7825573044599294 Energy: -1.848224588911005 Energy: -1.7740344968464665 Energy: -1.3179035493537377 Energy: -1.8482245889143025 Energy: -1.7740388796817659 Energy: -1.6969952847406422 Energy: -1.8482245889143025 Energy: -2.137791537352461 Energy: -1.1034807242329157 Energy: -1.5050698120498487 Energy: -2.1375396306829284 Energy: -1.0266101540562138 Energy: -1.4944024492009413 Energy: -2.1372577724077626 Energy: -1.0238399421649713 Energy: -1.494288823910816 Energy: -2.1369820201796474 Energy: -1.0400720253887215 Energy: -1.1997617888562444 Energy: -1.6246405222932927 Energy: -1.1624817930509346 Energy: -1.2022591267126455 Energy: -1.4198564625455088 Energy: -0.8581332222803669 Energy: -1.2131907407163134 Energy: -1.581822898495347 Energy: -1.1289393711875733 Energy: -0.0726490576281519 Energy: -2.0454668072933897 Energy: -1.6218778755049397 Energy: -1.258025769327591 Energy: -2.0454604641356084 Energy: -1.8797080920983036 Energy: -0.015311362112917375 Energy: -2.0454728577750725 Energy: -1.611256137687826 Energy: -0.21036404801494943 Energy: -1.3460747426308728 Energy: -1.5264347358515806 Energy: -1.1223212826900228 Energy: -1.4033691333796512 Energy: -1.606991464844028 Energy: -1.166713277319017 Energy: -1.4523606499538977 Energy: -1.5335821537616345 Energy: -0.7902375125072029 Energy: -1.3211343137311216 Energy: -1.0173227237533846 Energy: -1.340200126396929 Energy: -1.8932665271134665 Energy: -1.156089520994226 Energy: -1.4355882958316304 Energy: -1.8932671875971225 Energy: -1.1344815227006306 Energy: -1.243994157460781 Energy: -1.8932646645425466 Energy: -1.3989749631808628 Energy: 0.030077411081175717 Energy: -1.7653049851681628 Energy: -1.6150922088920654 Energy: -1.1245938819495682 Energy: -1.7358272881559267 Energy: -1.502151654830431 Energy: 0.10292720891053986 Energy: -1.7361693746012234 Energy: -1.62745759936986 Energy: 0.07246946602337563 Energy: -1.550925919828279 Energy: -1.0421426137759235 Energy: -1.7133077214963526 Energy: -1.5069826072913437 Energy: -1.3897098885172834 Energy: -1.6685897202409183 Energy: -1.6072403409592853 Energy: -1.1455637321132095 Energy: -1.6829018182955588 Energy: -1.5561848429563432 Energy: -1.5780348198333498 Energy: -1.5236724213385784 Energy: -1.7024780773694175 Energy: -1.679187863635392 Energy: -1.7716388266082548 Energy: -1.5213626091237562 Energy: -1.578145913713058 Energy: -1.521289651255693 Energy: -1.5278398880971387 Energy: -1.6791641986563839 Energy: -1.717737697715466 Energy: -1.1328915146323988 Energy: -1.8640758599048257 Energy: -1.948101876580631 Energy: -1.130171740646074 Energy: -1.8640758583968426 Energy: -1.717726434440041 Energy: -1.1312058162175278 Energy: -1.864075859275275 Energy: -1.9489043679699452 Energy: -1.421773804751818 Energy: -1.3676169275729986 Energy: -1.0341527096089669 Energy: -1.4667002239307345 Energy: -1.3964200680863712 Energy: -1.101496682987734 Energy: -1.4755705020611447 Energy: -1.4410124220169818 Energy: -1.3652802140117142 Energy: -1.5114903948982878 Energy: -1.2594798965400604 Energy: -1.2411855283150286 Energy: -1.753404234519013 Energy: -1.247638538871576 Energy: -1.3296779988329255 Energy: -1.753420921337692 Energy: -1.255035170918533 Energy: -1.191624533541492 Energy: -1.7533823933890857 Energy: -1.2534743304311882 Energy: -0.8961827158898246 Energy: -0.8526352721198528 Energy: -1.0757961553032738 Energy: -0.6828446076129586 Energy: -1.499655759026136 Energy: -1.219412895456746 Energy: -0.969092292941334 Energy: -0.8631312500805693 Energy: -1.214832609928927 Energy: -1.1798334850470933 Energy: -1.9120414972591075 Energy: -1.5732126803243007 Energy: -1.5778612173948472 Energy: -1.9121942535175245 Energy: -1.5999554143373016 Energy: -1.2159162339443412 Energy: -1.9119059636991658 Energy: -1.59592735366403 Energy: -1.5952591271597103 Energy: -1.9119328407085932 Energy: -1.9460586337294066 Energy: -1.4482018283884783 Energy: -1.6629494630753159 Energy: -1.9460586335069054 Energy: -1.5986122346443523 Energy: -1.4634905651611856 Energy: -1.9460586341529738 Energy: -1.4478450809157173 Energy: -1.6703010011710038 Energy: -1.946058633862901 Energy: -1.683299516391299 Energy: -1.54249395098352 Energy: -1.3412331291144217 Energy: -1.621365812907847 Energy: -1.1034197913841888 Energy: -1.3467716763238287 Energy: -1.5802022965540143 Energy: -1.5576523629875867 Energy: -1.3203068006778313 Energy: -1.5313605096162302 Energy: -0.9259067102839956 Energy: -1.7704656987090073 Energy: -1.421490836075803 Energy: -0.9374977286446683 Energy: -1.293198029417622 Energy: -1.3552206097526756 Energy: -0.9433193903710794 Energy: -1.6939483732943736 Energy: -1.5421291611693928 Energy: -0.9193105537961829 Energy: -1.664735273886723 Energy: -1.7551194354217619 Energy: -1.359900272227186 Energy: -1.6647352737153052 Energy: -1.7551194354267083 Energy: -1.1727929831241382 Energy: -1.6647352739444017 Energy: -1.7551194354168154 Energy: -1.4149089202245893 Energy: -1.664735273718603 Energy: -1.7763452791779495 Energy: -0.8761316838659954 Energy: -0.8374505065474708 Energy: -1.776342251000196 Energy: -0.7682720655907299 Energy: -0.7368485484180057 Energy: -1.776344225764861 Energy: -0.7809122037659123 Energy: -0.7406818306513551 Energy: -1.7763472415473391 Energy: -1.1662384148681308 Energy: -0.7494523278001642 Energy: -1.5840535142501986 Energy: -1.1588338669107723 Energy: -0.7800323609662342 Energy: -1.5011189580707487 Energy: -1.1658529325928293 Energy: -0.7987890353270749 Energy: -1.5956275493007799 Energy: -1.1651059321659913 Energy: -1.0840437916140298 Energy: -2.250539178610434 Energy: -1.6177675742207847 Energy: -1.1182160921793673 Energy: -2.2505391832069606 Energy: -1.2298243239360713 Energy: -1.101020799957265 Energy: -2.2505391780336157 Energy: -1.6177134090874878 Energy: -1.0891409560187413 Energy: -1.5110511480938194 Energy: -1.6699381297596732 Energy: -2.0614879107648982 Energy: -1.2786435871856006 Energy: -1.668806558082207 Energy: -1.51053568295324 Energy: -1.5379393609958167 Energy: -1.6695249182046699 Energy: -2.0580220115749635 Energy: -1.3191612865763989 Energy: -1.10567078981273 Energy: -0.9602695784469736 Energy: -1.1039606100210413 Energy: -1.0924067947685494 Energy: -0.8769522518190694 Energy: -0.9788062522272859 Energy: -1.1445344838570028 Energy: -0.9652206293573267 Energy: -1.0987204511161004 Energy: -1.1442139717982407 Energy: -1.593153919806926 Energy: -1.5958045639050258 Energy: -1.8347148593084186 Energy: -1.3394894032663918 Energy: -1.595804570894563 Energy: -1.834714419345824 Energy: -1.5702173355638795 Energy: -1.5958045574956043 Energy: -1.8347152561388744 Energy: -1.3561634251172279 Energy: -0.9609781529320769 Energy: -1.2048742981681737 Energy: -1.2369680899241007 Energy: -1.3778398101406304 Energy: -1.1492758409420483 Energy: -1.1993911798062746 Energy: -1.3819739027742917 Energy: -2.108320957508675 Energy: -1.2304487590656816 Energy: -0.9754267706599832 Energy: -1.7010018253924037 Energy: -1.9668579730203075 Energy: -1.6249704836983125 Energy: -1.3687924784032357 Energy: -1.9626272025342977 Energy: -1.6051890881443458 Energy: -1.6386250558884048 Energy: -1.9976529255601154 Energy: -1.7282859452200858 Energy: -1.3894573852367067 Energy: -1.3391856357003695 Energy: -1.2483599772287446 Energy: -2.0565310048551204 Energy: -1.708695754720175 Energy: -1.1516451949051543 Energy: -2.0565309772281757 Energy: -1.3848888352647812 Energy: -1.251101229956338 Energy: -2.056530970088656 Energy: -1.7511261996114607 Energy: -1.8257336924700267 Energy: -1.494052408970479 Energy: -1.0463837468975066 Energy: -2.2010713089237894 Energy: -1.4931669207343352 Energy: -1.0345797153244076 Energy: -2.0764511477853325 Energy: -1.4914332550499785 Energy: -1.058953763257603 Energy: -2.2181638023807126 Energy: -1.7831944247168106 Energy: -1.273923589712593 Energy: -1.2026128941015475 Energy: -1.7831674295756001 Energy: -1.2205494285605474 Energy: -1.2469411469954015 Energy: -1.7832140701902066 Energy: -1.2664719089978183 Energy: -1.2543136044788497 Energy: -1.7831869816780854 Energy: -1.725481136745992 Energy: -1.4598603136056258 Energy: -1.8027812684580748 Energy: -1.7254807717896072 Energy: -1.1531280627623608 Energy: -1.795609105657973 Energy: -1.7254804387336744 Energy: -1.4054059569107014 Energy: -1.8030669288475254 Energy: -1.7254806591442948 Energy: -1.1003606360368412 Energy: -1.2915942323507852 Energy: -1.6301699278286972 Energy: -1.0979393657245686 Energy: -1.2691559743449345 Energy: -1.7834249360055976 Energy: -1.1030930231124372 Energy: -1.2740502947774341 Energy: -1.8024818406423095 Energy: -0.9922115954284545 Energy: -1.5869885733164706 Energy: -1.707064245641152 Energy: -1.7042353168812463 Energy: -1.5867829207564021 Energy: -0.9468908667978337 Energy: -1.4749514715478986 Energy: -1.5866581981667174 Energy: -1.3080443662726542 Energy: -1.733678809173725 Energy: -1.5871589744333248 Energy: -2.1442459317124847 Energy: -0.9738561459368674 Energy: -1.380892138846941 Energy: -2.1442461154893646 Energy: -1.612110178490196 Energy: -1.2336591825445333 Energy: -2.1442451254766657 Energy: -0.9765208737406893 Energy: -1.3736393026230818 Energy: -2.144246192254118 Energy: -1.4289574940140484 Energy: -1.1292664243141604 Energy: -1.3371275334114736 Energy: -1.4510516116356558 Energy: -1.156548425504852 Energy: -1.3076224834543229 Energy: -1.4416333421195873 Energy: -1.127011458194093 Energy: -1.3364393207009095 Energy: -1.4235026625995135 Energy: -0.9505586941178686 Energy: -1.5951995625600106 Energy: -1.3436404937761692 Energy: -0.8685102765521377 Energy: -1.5952006819972149 Energy: -1.2591356792532518 Energy: -0.970017406399371 Energy: -1.5952013669138077 Energy: -1.3846536561310805 Energy: -0.1722996245880863 Energy: -1.8482245889159514 Energy: -1.7740381060666046 Energy: -1.6769671253494407 Energy: -1.8482245889143025 Energy: -1.7740403570001093 Energy: -1.279516914301521 Energy: -1.8482245889176 Energy: -1.7740465167056791 Energy: -1.7689928247389977 Energy: -1.8482245889143025 Energy: -2.1399937577783112 Energy: -1.0119532831792692 Energy: -1.499552595789265 Energy: -2.1375966236669415 Energy: -1.022317530447481 Energy: -1.4981754298993974 Energy: -2.1372102894377893 Energy: -1.0176250706393941 Energy: -1.499937934191282 Energy: -2.147245295897156 Energy: -1.123432405409799 Energy: -1.2114067793621441 Energy: -1.497412543798706 Energy: -1.2659471175264851 Energy: -1.009487563465976 Energy: -1.1740049929587635 Energy: -1.133027853370065 Energy: -1.0134279415480405 Energy: -1.4778431582729568 Energy: -1.2482491323880966 Energy: -0.19057478739084366 Energy: -2.045460817250452 Energy: -1.6862986495580874 Energy: -0.09798110137794502 Energy: -2.045454207759655 Energy: -1.8797115611928998 Energy: -1.3024606453369254 Energy: -2.045447798485454 Energy: -1.6836909074059363 Energy: -0.008407752383269722 Energy: -1.4046237062232738 Energy: -1.5602515262197743 Energy: -1.0247996811188262 Energy: -1.3354062472671728 Energy: -1.5252673361284035 Energy: -1.4179101829853908 Energy: -1.3305966820057906 Energy: -1.5807072614894826 Energy: -0.7945025737910806 Energy: -1.273313608556845 Energy: -0.9358803172037645 Energy: -1.467823969467203 Energy: -1.893262936335434 Energy: -1.5234837345546663 Energy: -1.5269721590237595 Energy: -1.8932649153373624 Energy: -1.0299593489617804 Energy: -1.2762715072267488 Energy: -1.893263389644285 Energy: -1.4340055294112373 Energy: 0.028886025635951596 Energy: -1.200095089129967 Energy: -1.5867577853516064 Energy: 0.15788134818906505 Energy: -1.7493276838086425 Energy: -1.506415272899903 Energy: -0.21676718450224589 Energy: -1.2025577444886095 Energy: -1.6225740645995463 Energy: 0.15715617982438226 Energy: -1.583134438424933 Energy: -1.1560293617070887 Energy: -1.723132860602881 Energy: -1.6276669139167532 Energy: -1.1487502784463637 Energy: -1.7271745596950234 Energy: -1.4941269433606397 Energy: -1.1457522238177458 Energy: -1.686402322129167 Energy: -1.5625745849010966 Energy: -1.5779401204934091 Energy: -1.5230340838783014 Energy: -1.4447519059216163 Energy: -1.679157877106717 Energy: -1.7877488024341288 Energy: -1.5293872757801197 Energy: -1.5779886321979497 Energy: -1.5350011631460416 Energy: -1.7417568158113794 Energy: -1.6791391282438113 Energy: -1.717801701201935 Energy: -1.1370128949123284 Energy: -1.8640758574788385 Energy: -1.9467413762705141 Energy: -1.0836314112891905 Energy: -1.8640758597284917 Energy: -1.7177952766251954 Energy: -1.0833017385076735 Energy: -1.8640758609843244 Energy: -1.946730154749472 Energy: -1.4652816380401863 Energy: -1.2804365682950944 Energy: -1.1580448802640504 Energy: -1.5068564096792256 Energy: -1.3543150976070604 Energy: -1.0172504085900278 Energy: -1.4522581868520683 Energy: -1.281197876698827 Energy: -1.315003639030104 Energy: -1.486073433398205 minimum gb energy = -2.2505391832069606 eV minimum distance = 2.20565241123883 Angstroms sigma value = 105 ======================================== theta = 38.572650822227786 ======================================== Energy: -0.9201633385698725 Energy: -1.2688057922628573 Energy: -1.0810263014113424 Energy: -0.9883068909883258 Energy: -1.2671654658271132 Energy: -1.0703859844174133 Energy: -0.9880250662663632 Energy: -1.2687096428106013 Energy: -1.0871818621335365 Energy: -0.8820489177350579 Energy: -1.4437555202354864 Energy: -1.598657189363576 Energy: -1.432169154157805 Energy: -1.4086107881229983 Energy: -1.5986571894342267 Energy: -1.4195962115620897 Energy: -1.4109110351478094 Energy: -1.5986571891479031 Energy: -1.4250061595805443 Energy: -1.4480405722909524 Energy: -1.1864535786867771 Energy: -1.1240996366522051 Energy: -1.3909647527813567 Energy: -1.2496103413734068 Energy: -1.1240993613052714 Energy: -1.210119505675924 Energy: -1.1098033136977463 Energy: -1.1240992491246453 Energy: -1.9722421959055658 Energy: -1.4941851844739205 Energy: -1.1955743583458411 Energy: -1.02998491866987 Energy: -1.2639328116962318 Energy: -1.19557588619664 Energy: -1.0299849200345907 Energy: -1.2703921509196654 Energy: -1.1955777937846028 Energy: -1.029984918257092 Energy: -1.2862349559972663 Energy: -1.1955693509091538 Energy: -1.1687975040934713 Energy: -1.2324201431698585 Energy: -1.8165037929651981 Energy: -1.1687975203530367 Energy: -1.2324224225650484 Energy: -1.816822989613294 Energy: -1.1687975310328105 Energy: -1.2324244776472477 Energy: -1.8055286482608708 Energy: -1.1687975608912566 Energy: -0.7403840046438467 Energy: -0.9938286861361059 Energy: -1.0517427704939835 Energy: -0.6639894589848105 Energy: -0.9938286861584273 Energy: -1.1945229800784987 Energy: -0.9339113545624257 Energy: -0.9938286861472665 Energy: -1.2021387657125377 Energy: -0.7939467960622477 Energy: -1.209523190625046 Energy: -1.2180713105491812 Energy: -1.0988323956037038 Energy: -1.1568801027463624 Energy: -1.2194809901901271 Energy: -1.2153160025515513 Energy: -1.1534326616293242 Energy: -1.219457410062925 Energy: -1.2153404824220624 Energy: -1.153358928715671 Energy: -1.0780325452104538 Energy: -1.485048075103884 Energy: -0.9129480085867744 Energy: -1.1770156763033335 Energy: -1.4302041390361597 Energy: -0.9129508276204146 Energy: -1.005691345459361 Energy: -1.294611727190156 Energy: -0.912887641599221 Energy: -1.177169800940493 Energy: -1.159107374781657 Energy: -1.0439502196768264 Energy: -1.217358609107278 Energy: -1.4872999365585482 Energy: -1.0217045783326262 Energy: -1.2270729256089008 Energy: -1.1698164003180667 Energy: -1.1045039159424594 Energy: -1.2179316973346648 Energy: -1.4865381800171633 Energy: -1.5417609537768049 Energy: -1.0355734646631787 Energy: -0.9799067806162307 Energy: -1.4713487011248 Energy: -1.0355734646650387 Energy: -0.9799067806143705 Energy: -1.5418926131766848 Energy: -1.035573464666899 Energy: -0.9799067806125102 Energy: -1.2337122188140401 Energy: -1.0240809656769194 Energy: -1.052068267876161 Energy: -1.5478509045439113 Energy: -1.0075782588300892 Energy: -1.1361989191199164 Energy: -1.5476344664756818 Energy: -1.0050075779484933 Energy: -0.990708726511866 Energy: -1.547847134909663 Energy: -1.0223695144109854 Energy: -1.0022425510807074 Energy: -0.9339983074981452 Energy: -1.9084068815001636 Energy: -1.0171180612537933 Energy: -0.9194680607587242 Energy: -1.6555539987334045 Energy: -1.000809673645271 Energy: -0.9326107684911018 Energy: -1.140148279759447 Energy: -0.9963159744830822 Energy: -1.0546579004109493 Energy: -1.0176625337627843 Energy: -1.1067704396262037 Energy: -1.05465790177381 Energy: -1.017662533846422 Energy: -1.1067704396355045 Energy: -1.054657904190887 Energy: -1.0176625338482823 Energy: -1.1067704396299238 Energy: -1.054657907275443 Energy: -0.8398611082611861 Energy: -0.7421709977968458 Energy: -0.7088864793833058 Energy: -0.9966347665014509 Energy: -0.7132525838676658 Energy: -0.7911332263505708 Energy: -1.1123644240723025 Energy: -0.7197098390986768 Energy: -1.195931772000236 Energy: -1.281218525681361 Energy: -1.3303578316434481 Energy: -1.142070933732116 Energy: -0.8005375059204154 Energy: -1.331638198889264 Energy: -1.1428555085242789 Energy: -0.7998349670555053 Energy: -1.539244288837547 Energy: -1.1391383064148541 Energy: -1.0538958997521224 Energy: -1.574808500573118 Energy: -1.1668096282454934 Energy: -1.5067248480058892 Energy: -1.1309713047714498 Energy: -1.1571772111560057 Energy: -1.404392157822325 Energy: -1.1319664865565497 Energy: -1.070182491763461 Energy: -1.5067244274757696 Energy: -1.0579224787708392 Energy: -1.158011767692318 Energy: -1.1769349044950224 Energy: -1.2427592290221172 Energy: -1.1444575095259784 Energy: -1.1766574420514984 Energy: -1.2441960838105743 Energy: -1.1433381850060336 Energy: -1.1766446247721838 Energy: -1.2401879864600955 Energy: -1.1471032207847214 Energy: -1.1766662948497368 Energy: -1.9008046542814319 Energy: -1.2824101749151058 Energy: -1.3377175718564231 Energy: -1.9008046547964828 Energy: -1.28241015988826 Energy: -1.3768197243991482 Energy: -1.9008046549675124 Energy: -1.282410208886316 Energy: -1.3472921807815894 Energy: -1.900804654417187 Energy: -1.2874594931210537 Energy: -1.023684407106978 Energy: -1.0069942581762612 Energy: -1.2874594930857113 Energy: -1.0260221726196954 Energy: -1.0079715155238658 Energy: -1.2874594931154733 Energy: -1.0236844071162787 Energy: -1.0070441875552294 Energy: -1.2874594931043124 Energy: -1.1590118798663869 Energy: -0.7187709864555466 Energy: -1.15528948928915 Energy: -1.1590118708302173 Energy: -0.730213366103363 Energy: -1.1551434383678092 Energy: -1.159011864164621 Energy: -0.7581803910241072 Energy: -1.1551346392288901 Energy: -1.1590118826608993 Energy: -1.7430672798283002 Energy: -0.812230018368272 Energy: -1.4929672088804606 Energy: -1.7479511587569148 Energy: -0.8112228503628284 Energy: -1.4929672088637198 Energy: -1.7072996391813455 Energy: -0.8112970521538514 Energy: -1.4929672088005095 Energy: -1.6656631624319698 Energy: -1.1377337269816576 Energy: -1.1647997047652967 Energy: -0.8824630938163669 Energy: -1.1377337145894553 Energy: -1.1647997061876476 Energy: -0.7580369851164888 Energy: -1.1377337024203662 Energy: -1.1647997049791092 Energy: -0.7414478371429987 Energy: -1.13773371242522 Energy: -1.208630210002381 Energy: -1.4372408541811776 Energy: -1.3474833069691037 Energy: -1.2088601667137302 Energy: -1.437316809061891 Energy: -1.362785703036447 Energy: -1.1911852453805636 Energy: -1.4372678693492442 Energy: -1.3438670258522445 Energy: -1.1875120862849462 Energy: -1.4769064602362787 Energy: -1.30552797494709 Energy: -0.9054489979509693 Energy: -1.4769058258238883 Energy: -1.253690431188732 Energy: -1.1690534474101237 Energy: -1.4769044412486025 Energy: -1.3023184525543408 Energy: -0.9569691415468986 Energy: -1.4769062024950306 Energy: -1.027679883977185 Energy: -1.4982204489672626 Energy: -0.9902876410834053 Energy: -1.0276798837169032 Energy: -1.5088605613289034 Energy: -0.9902870879092512 Energy: -1.0276798840701573 Energy: -1.4949471657797304 Energy: -0.9902864862892609 Energy: -1.0276798843118715 Energy: -1.036411690523602 Energy: -0.9680154088558645 Energy: -1.0627407753289642 Energy: -0.9646555693180893 Energy: -0.9680154088484241 Energy: -1.0627407753308244 Energy: -0.9851387031796289 Energy: -0.9680154088465639 Energy: -1.062740775327104 Energy: -1.0024165073209765 Energy: -1.3212580762830834 Energy: -0.9230663273678559 Energy: -0.9106818245262858 Energy: -1.2405975766907438 Energy: -0.931393391155005 Energy: -0.9889032457331305 Energy: -1.3066636964731049 Energy: -1.0860960582209123 Energy: -1.0615058355800129 Energy: -1.3138285602754372 Energy: -1.4298262106205093 Energy: -1.2146958988382743 Energy: -1.2288239752904246 Energy: -1.4177733133474488 Energy: -1.2146956654817074 Energy: -1.2288239752420613 Energy: -1.4290403028689846 Energy: -1.2146956612276414 Energy: -1.2288239752513619 Energy: -1.4161559701694322 Energy: -0.7089902631022279 Energy: -1.3649603956095755 Energy: -1.2827724222492916 Energy: -0.708990190002128 Energy: -1.364960395704408 Energy: -1.2379251099381532 Energy: -0.7089901875757507 Energy: -1.3649603956820866 Energy: -1.1401712455803543 Energy: -0.7089901515091297 Energy: -0.8359071407195512 Energy: -1.5091545841951097 Energy: -0.9721898638318952 Energy: -0.8427428156689794 Energy: -1.5068224355481006 Energy: -1.2874658673195154 Energy: -0.8239117942228523 Energy: -1.2798236784482944 Energy: -0.9181196131443059 Energy: -0.8220354971981677 Energy: -1.1971890789817994 Energy: -1.0926004287901239 Energy: -1.0210011559460932 Energy: -0.8452577305008303 Energy: -1.0926044038245866 Energy: -1.0794492744117616 Energy: -0.9617406542463961 Energy: -1.0925174413791106 Energy: -1.0210622089917236 Energy: -1.0084165027015355 Energy: 0.1669542734761284 Energy: -1.1663194421257728 Energy: -1.1307902169194386 Energy: -1.5416105921043068 Energy: -1.3225522051739629 Energy: -1.1293884819517106 Energy: 0.1790344427288483 Energy: -1.1541690397577151 Energy: -1.0956463803110075 Energy: -1.541603280638627 Energy: -0.8321074658542273 Energy: -2.0020791694528683 Energy: -1.0473639535062618 Energy: -1.2909368158353418 Energy: -1.9766329846320718 Energy: -0.9425469234828001 Energy: -1.1471358368571252 Energy: -1.9772907622090656 Energy: -0.982126980746969 Energy: -1.290933232091669 Energy: -1.006739908178865 Energy: -1.8107538959251708 Energy: -1.042279936986607 Energy: -1.0067399081733184 Energy: -1.8107538961073948 Energy: -1.0422799369884672 Energy: -1.006739908178865 Energy: -1.8107538962189684 Energy: -1.0422799369828868 Energy: -1.0067399081825854 Energy: -0.7512907682768045 Energy: -0.915536328776786 Energy: -1.024208077977051 Energy: -0.7681815802908496 Energy: -0.9209566532906246 Energy: -1.070323565324127 Energy: -0.7400667835397983 Energy: -0.9198305039591524 Energy: -1.0709928516503975 Energy: -0.746442065622751 Energy: -1.370660431899813 Energy: -1.1578226190428682 Energy: -1.3214071990815428 Energy: -1.3706604421835833 Energy: -1.0485792918953336 Energy: -1.321407198908619 Energy: -1.3706604687547876 Energy: -1.0369226969402818 Energy: -1.3214071986390366 Energy: -1.370660441516104 Energy: -1.5896482133883818 Energy: -0.9860032906051514 Energy: -1.0851203697225877 Energy: -1.6608787461117271 Energy: -0.9858228890223913 Energy: -1.0851212894384699 Energy: -1.5896481009325587 Energy: -0.985873958427114 Energy: -1.0851156978573024 Energy: -1.6433082434162998 Energy: -1.0394956865384797 Energy: -1.193873167586758 Energy: -1.177493772458889 Energy: -1.0429700977692244 Energy: -1.1778242490786728 Energy: -1.177480839572231 Energy: -1.040723437110316 Energy: -1.1796236325693972 Energy: -1.177047411551968 Energy: -1.039353937419282 Energy: -0.7127129288631809 Energy: -1.0132859638993295 Energy: -0.7954358262028622 Energy: -0.9682932181370444 Energy: -1.0131251460683288 Energy: -0.9033624797440823 Energy: -0.9996590950270468 Energy: -1.0166302055992915 Energy: -0.7329767377012641 Energy: -0.9793912690529667 Energy: -1.0233985908129832 Energy: -0.9972753448282535 Energy: -1.2408182918952861 Energy: -0.999263546730267 Energy: -0.9990127023500213 Energy: -1.2408182918878454 Energy: -1.0233985908055767 Energy: -0.9972753612160999 Energy: -1.2408182918859854 Energy: -0.9992635466577562 Energy: -1.266181766458114 Energy: -1.0633942068076072 Energy: -1.2754551227968354 Energy: -1.2177314258775234 Energy: -1.0649914003681638 Energy: -1.275455122458462 Energy: -1.2791343834087248 Energy: -1.1046467558885975 Energy: -1.275455122047544 Energy: -1.190611807092606 Energy: -1.118481926837716 Energy: -1.4675883429714183 Energy: -1.5979787453940772 Energy: -1.1184803643389272 Energy: -1.4675883429974597 Energy: -1.6819113698434416 Energy: -1.1184807071057898 Energy: -1.46758834300304 Energy: -1.6732185829303259 Energy: -1.1184789100976653 Energy: -1.1968841850573242 Energy: -0.7933138306969469 Energy: -1.242470830252861 Energy: -1.0785348177818206 Energy: -0.585483733810933 Energy: -1.237348762750869 Energy: -1.2749953995056562 Energy: -1.027829546710666 Energy: -1.2145681721348174 Energy: -1.1236076145494882 Energy: -1.4465067954587334 Energy: -1.3003912719028197 Energy: -1.4101311352974049 Energy: -1.4465085060895095 Energy: -0.8268600825582997 Energy: -1.4111899782766686 Energy: -1.4465143340132813 Energy: -0.8277504093789426 Energy: -1.4080933177950388 Energy: -1.4465074164079308 Energy: -1.274454974066122 Energy: -0.9799405147145194 Energy: -1.349454243530342 Energy: -1.4988643999086853 Energy: -0.9676096573609781 Energy: -1.3481863499361133 Energy: -1.5048932192002362 Energy: -0.9760381887831457 Energy: -1.3487135205419682 Energy: -1.4951193797907516 Energy: -1.5664228647556366 Energy: -1.110189814707212 Energy: -1.0022452331512108 Energy: -1.5599424187526718 Energy: -1.1098373989785304 Energy: -1.0022452323833186 Energy: -1.4820172893501231 Energy: -1.1326716782403228 Energy: -1.0022452649749267 Energy: -1.4829313033413765 Energy: -1.1811746623513388 Energy: -1.0008734930128358 Energy: -1.2066305796061338 Energy: -1.1811746622007364 Energy: -1.0127402752804424 Energy: -1.214012654973743 Energy: -1.1811746623048698 Energy: -1.0069924054405983 Energy: -1.1557130645105211 Energy: -1.1811746622434856 Energy: -1.170883047221116 Energy: -1.4843105247925537 Energy: -0.8086505495870181 Energy: -1.18883209254927 Energy: -0.7683627829433508 Energy: -0.8812599476140744 Energy: -1.1693255218335414 Energy: -1.2340817997792917 Energy: -0.7787582485379106 Energy: -1.1127111784784554 Energy: -0.9526946229204291 Energy: -0.8815062876862791 Energy: -1.4622681616923354 Energy: -0.9526946228423377 Energy: -0.8815062876918597 Energy: -1.4622681604763568 Energy: -0.9526946228813663 Energy: -0.8815062877011264 Energy: -1.4622681620028066 Energy: -0.952694622816296 Energy: -1.286314959505678 Energy: -1.0365610052676733 Energy: -1.037874665067925 Energy: -1.2863149062740173 Energy: -1.2192199875963292 Energy: -1.0393165039923662 Energy: -1.286315262665836 Energy: -1.2045934317264126 Energy: -1.0501687145733554 Energy: -1.2863154116103586 Energy: -1.1409415007503965 Energy: -1.2601404144875463 Energy: -0.5504871944914687 Energy: -1.084446321683575 Energy: -1.2124830530108848 Energy: -0.5925750870709056 Energy: -1.0339238154362267 Energy: -1.2692366434653364 Energy: -0.592643237374491 Energy: -0.9776870437948731 Energy: -1.0859109903811694 Energy: -1.3256050385496279 Energy: -1.2025913251994813 Energy: -1.0859109699400828 Energy: -1.4658762847586784 Energy: -1.2025868051290007 Energy: -1.0859109562166078 Energy: -1.3256049713397915 Energy: -1.2025661917751096 Energy: -1.0859109789818329 minimum gb energy = -2.0020791694528683 eV minimum distance = 2.25121026171368 Angstroms sigma value = 165 ======================================== theta = 44.41530859719298 ======================================== Energy: 0.27463038897088543 Energy: 0.19970254019283995 Energy: 0.19970241241934114 Energy: 0.2746303890302449 Energy: 0.19970254018836983 Energy: 0.19970241241423245 Energy: 0.2746303890851342 Energy: 0.19970254018709263 Energy: 0.19970241241870254 Energy: 0.274630389071724 Energy: 0.1651893910237648 Energy: 0.24447630552036856 Energy: 0.37619896743412873 Energy: 0.1653027865811764 Energy: 0.24447636536569534 Energy: 0.37619896735561165 Energy: 0.1648618004215096 Energy: 0.244475889472858 Energy: 0.37619896758921806 Energy: 0.16497792546473633 Energy: 0.12593692824819505 Energy: 0.1646190986738833 Energy: 0.113975108635856 Energy: 0.1259378140212818 Energy: 0.16461797029091438 Energy: 0.11397517242143304 Energy: 0.1259398639880548 Energy: 0.164619328476225 Energy: 0.11397482034776629 Energy: 0.12587077445931083 Energy: 0.2019258543367383 Energy: 0.1792466710510997 Energy: 0.25871647696774963 Energy: 0.20177913790266636 Energy: 0.1792201508261652 Energy: 0.2587223115619244 Energy: 0.20188448869030606 Energy: 0.17857311603029674 Energy: 0.2587229785510658 Energy: 0.20199822574982404 Energy: 0.1464793384664584 Energy: 0.04603112343549997 Energy: 0.11380808924933526 Energy: 0.1464793372281529 Energy: 0.04603110603986363 Energy: 0.11380969916777524 Energy: 0.1464793331985586 Energy: 0.04603107418344548 Energy: 0.11380879357535674 Energy: 0.14647933329684282 Energy: 0.27757366326058946 Energy: 0.2951986482654823 Energy: 0.23839035975006317 Energy: 0.26678338370674254 Energy: 0.29519864826228936 Energy: 0.23839035975134035 Energy: 0.2769983664818634 Energy: 0.2951986482654823 Energy: 0.23839035975070177 Energy: 0.27747433027395885 Energy: 0.17373576627636203 Energy: 0.16422855937757389 Energy: 0.16080083149858482 Energy: 0.17373428564803375 Energy: 0.1636935634716965 Energy: 0.1608008315017487 Energy: 0.17373606236385183 Energy: 0.16407305646421175 Energy: 0.16080083150430305 Energy: 0.17375002929716574 Energy: 0.17103910459958843 Energy: 0.1305171236779265 Energy: 0.12977252426611552 Energy: 0.17103910460341995 Energy: 0.13051712367984228 Energy: 0.12977252426739266 Energy: 0.17103910459894983 Energy: 0.13051712367984228 Energy: 0.12977252426611552 Energy: 0.1710391046008656 Energy: 0.17566926942256134 Energy: 0.16114732898661643 Energy: 0.1643655927145098 Energy: 0.17566698540046333 Energy: 0.1611473289744833 Energy: 0.16469721512745727 Energy: 0.17566783938546063 Energy: 0.1611473289744833 Energy: 0.16435066814862703 Energy: 0.17566765695729492 Energy: 0.2618558454323831 Energy: 0.23698789787745972 Energy: 0.2956481809645725 Energy: 0.25024133772517637 Energy: 0.23698789787554392 Energy: 0.2956481809601025 Energy: 0.26553747452670623 Energy: 0.23698789787682112 Energy: 0.2956481809811468 Energy: 0.26712835577355093 Energy: 0.14772557570656725 Energy: 0.114176052645806 Energy: 0.04691315708040289 Energy: 0.14772557587254156 Energy: 0.11417641681847296 Energy: 0.046913143959461764 Energy: 0.1477255757908316 Energy: 0.11417662414043667 Energy: 0.04691315118822717 Energy: 0.14772557587637308 Energy: 0.19860793525867787 Energy: 0.258141419534628 Energy: 0.18121162530128768 Energy: 0.19863940208915493 Energy: 0.25812968052426344 Energy: 0.1812103278925945 Energy: 0.19856572435094375 Energy: 0.2580979757690941 Energy: 0.18121163371410776 Energy: 0.1985893228946362 Energy: 0.12483319036095353 Energy: 0.11452905073483426 Energy: 0.1631413376813699 Energy: 0.12533574993261487 Energy: 0.11415648362512922 Energy: 0.16314431219684408 Energy: 0.12491469087624149 Energy: 0.11454898356432908 Energy: 0.16313704553640335 Energy: 0.12489664046864754 Energy: 0.1644344342259988 Energy: 0.37658692489884493 Energy: 0.24452601133407031 Energy: 0.1644287723373716 Energy: 0.37658692490714646 Energy: 0.24452601413046782 Energy: 0.16436653798094628 Energy: 0.3765869249026764 Energy: 0.24452601268215454 Energy: 0.16446871082925169 Energy: 0.2746303889057786 Energy: 0.19970254019283995 Energy: 0.19970241241295528 Energy: 0.2746303890545112 Energy: 0.1997025401947557 Energy: 0.19970241241870254 Energy: 0.27463038892110475 Energy: 0.19970254019347855 Energy: 0.1997024124212569 Energy: 0.2746303891081234 minimum gb energy = 0.04603107418344548 eV minimum distance = 2.29753208625349 Angstroms sigma value = 41 ======================================== theta = 52.20027756457278 ======================================== Energy: -0.6696982419582479 Energy: -2.326200536308268 Energy: -2.725637778826548 Energy: -0.704574960719577 Energy: -2.3262005363132237 Energy: -2.7256019938092866 Energy: -0.6696984959667646 Energy: -2.3262005363008353 Energy: -2.72573255608323 Energy: -0.7045749607170994 Energy: -2.6063705232171928 Energy: -3.112714093378089 Energy: -2.439233242761063 Energy: -2.621258236768274 Energy: -3.1113585957071166 Energy: -2.5484268211699277 Energy: -2.614212648421862 Energy: -3.1131471383772595 Energy: -2.440081803416277 Energy: -2.571909347814551 Energy: -2.3213247841220177 Energy: -2.2987574865333524 Energy: -1.9589873687682087 Energy: -2.500293444393473 Energy: -2.4971876357150475 Energy: -2.208699007820779 Energy: -2.608129370838427 Energy: -2.273636688437547 Energy: -1.7835396630071159 Energy: -2.775802667177847 Energy: -2.1952221661477886 Energy: -1.5880797703675853 Energy: -1.8277964241857183 Energy: -2.1600835343729945 Energy: -1.5909525020764446 Energy: -1.3368607067094658 Energy: -2.1317647314832735 Energy: -1.603942450100214 Energy: -1.8281135069374121 Energy: -2.144211152163049 Energy: -2.4127199952933838 Energy: -2.229767871967945 Energy: -2.396851641561785 Energy: -2.4127210529981595 Energy: -2.357627196732552 Energy: -2.6162322113661567 Energy: -2.4127203669138395 Energy: -2.1764879018534 Energy: -2.3985471530799205 Energy: -2.412720601040518 Energy: -2.350615132615477 Energy: -2.553283685670842 Energy: -2.63606818047575 Energy: -2.347688505428493 Energy: -2.5532836865747823 Energy: -2.6360681804807053 Energy: -2.3443247242675587 Energy: -2.5532836861587156 Energy: -2.6360681804484964 Energy: -2.3376628484969797 Energy: -2.7638856723717935 Energy: -2.7234202079584064 Energy: -2.618438107141283 Energy: -2.6732803665725227 Energy: -2.7279027112907506 Energy: -2.6184381233801024 Energy: -2.8046294960866 Energy: -2.539251899689891 Energy: -2.618438128459489 Energy: -2.678022086415594 Energy: -2.7899762898149847 Energy: -2.443007756548077 Energy: -2.3369368742755845 Energy: -2.788316411612296 Energy: -2.3587318962257164 Energy: -2.3369368758085813 Energy: -2.7922033132100648 Energy: -2.9044840501753484 Energy: -2.3369368658800505 Energy: -2.7920533509667678 Energy: -2.3610105826096324 Energy: -2.07344746139967 Energy: -1.4089487873688835 Energy: -2.3610105029856974 Energy: -2.074991988396914 Energy: -2.4263256215062654 Energy: -2.3610105489506896 Energy: -2.0259985507612193 Energy: -1.4209538615680004 Energy: -2.361010572740566 Energy: -2.7041786468720166 Energy: -1.780587597570457 Energy: -1.9991480014331484 Energy: -2.7041784466915546 Energy: -2.3968244348902816 Energy: -2.123871958031082 Energy: -2.70417912238177 Energy: -1.8043091935903868 Energy: -2.178060938730845 Energy: -2.704178678988052 Energy: -2.458379585504026 Energy: -0.918897515077186 Energy: -2.0134188578045253 Energy: -2.464841643283222 Energy: -0.8898198212595393 Energy: -2.1095853994285783 Energy: -2.467305493026645 Energy: -1.074306459892287 Energy: -2.005366851397636 Energy: -2.471191935814146 Energy: -2.606959962958333 Energy: -2.4751710212659552 Energy: -2.540235693429726 Energy: -2.6088679579604594 Energy: -2.3059772640230727 Energy: -2.4281793004280634 Energy: -2.5941444249841097 Energy: -2.4196098221680864 Energy: -2.177777214412698 Energy: -2.599362845083908 Energy: -2.3553403362704 Energy: -1.6866222522407495 Energy: -2.365121248167243 Energy: -2.1557581482542845 Energy: -2.440115070992756 Energy: -2.3534541294384885 Energy: -2.2543537242947616 Energy: -1.6392036866093302 Energy: -2.3506225741694995 Energy: -2.2259958070420205 Energy: -2.5956656817737014 Energy: -2.5661019669269547 Energy: -2.3683193052943277 Energy: -2.5956656817414916 Energy: -2.5661019539572067 Energy: -2.3493528132463672 Energy: -2.5956656818256874 Energy: -2.5661019927054918 Energy: -2.344387261306184 Energy: -2.595665681758835 Energy: -2.221653108128844 Energy: -2.115855575108233 Energy: -2.193978512419811 Energy: -2.2216531081536206 Energy: -2.1158579628800984 Energy: -2.1939909520153162 Energy: -2.221653108128844 Energy: -2.11584485406567 Energy: -2.1940971161802625 Energy: -2.221653108128844 Energy: -2.881809791591888 Energy: -2.280013443449489 Energy: -1.8107784651014942 Energy: -2.878887397995296 Energy: -2.242420838032934 Energy: -1.8369436865298596 Energy: -2.8812366427683718 Energy: -2.233694067836068 Energy: -1.851820016295611 Energy: -2.8575072880227848 Energy: -1.3531951731939365 Energy: -2.214428222358412 Energy: -2.465217682235623 Energy: -1.2830963168791496 Energy: -1.8493868909613798 Energy: -2.1249358844364696 Energy: -1.353522490621237 Energy: -2.2144281623909827 Energy: -2.3524811902963223 Energy: -1.3859131383041248 Energy: -1.8731072954035666 Energy: -2.2553994909214308 Energy: -2.8415541156687856 Energy: -2.6094763311979983 Energy: -2.4864710666626126 Energy: -2.841553521435165 Energy: -1.8532778406849024 Energy: -2.257376028051929 Energy: -2.841553098222992 Energy: -2.6632455294393083 Energy: -2.7557633449379346 Energy: -2.2247066486880565 Energy: -2.687123276926011 Energy: -2.7385280697212036 Energy: -2.34755827293176 Energy: -2.6869675637005006 Energy: -2.2388247391666076 Energy: -2.347561221013329 Energy: -2.686804971882174 Energy: -2.650000390325589 Energy: -2.2778052954268477 Energy: -2.040459793256548 Energy: -1.688470470700978 Energy: -2.429908546337775 Energy: -1.9197428033156143 Energy: -1.6884689973969829 Energy: -2.580586386947417 Energy: -1.9136487443661692 Energy: -1.6884704390332193 Energy: -2.429741892146105 Energy: -2.0914611076303995 Energy: -2.805194402170922 Energy: -2.573001528345817 Energy: -2.519302104244753 Energy: -2.805192180103263 Energy: -2.5463917968448384 Energy: -2.1678791447305654 Energy: -2.8051968429065437 Energy: -2.5496025378149487 Energy: -2.519302103637996 Energy: -2.2929932566699835 Energy: -1.1104613671525172 Energy: -2.1635148149762085 Energy: -2.2929640357321643 Energy: -1.1116572339177762 Energy: -2.1597041302052316 Energy: -2.2930469152055895 Energy: -1.1117645251634203 Energy: -2.142328843706843 Energy: -2.2929799928722803 Energy: -2.6147246262993584 Energy: -2.657962071183659 Energy: -2.2440816391199294 Energy: -2.783400805227773 Energy: -2.646528564758759 Energy: -2.2475611549471934 Energy: -2.2334717295292488 Energy: -2.654453517240857 Energy: -2.2477879132132546 Energy: -2.2391604804294443 Energy: -1.855003897609737 Energy: -1.4563978885503688 Energy: -1.8881470666342557 Energy: -1.8550632849721715 Energy: -1.422912894622564 Energy: -1.8881470665426277 Energy: -1.8550046396074027 Energy: -1.4444002459008372 Energy: -1.8881470665772697 Energy: -1.8550063904893688 Energy: -1.7078810499993633 Energy: -1.473781930212655 Energy: -2.4790425586465017 Energy: -1.7608594360015435 Energy: -1.4758881512475848 Energy: -2.5464626396361245 Energy: -0.884278131013581 Energy: -1.6144896183092903 Energy: -2.472215124030295 Energy: -2.6661475716804373 Energy: -2.265978397652811 Energy: -3.0168408628369368 Energy: -2.7669121607667515 Energy: -2.4658625704540404 Energy: -3.01684185851377 Energy: -2.7671537320560096 Energy: -2.4059920448176686 Energy: -3.0168404668322815 Energy: -2.7681317123318254 Energy: -2.4660709260497296 Energy: -2.486743354295868 Energy: -2.7230770189215354 Energy: -2.074706037705473 Energy: -2.4851154719464543 Energy: -2.7606581634599148 Energy: -2.0747029154596994 Energy: -2.48237801321901 Energy: -2.7519077472610274 Energy: -2.0747051289460896 Energy: -2.4829694604298793 Energy: -2.501212084103079 Energy: -1.9260732267549785 Energy: -2.1522409303122876 Energy: -2.5012120841154677 Energy: -1.8881679447241342 Energy: -2.30652323684232 Energy: -2.501212084073347 Energy: -1.9200769882437354 Energy: -2.1238535159355267 Energy: -2.5012120840584813 Energy: -1.956525305410697 Energy: -2.2419160845640884 Energy: -1.603658232670015 Energy: -1.8955455678518478 Energy: -2.241916082451544 Energy: -2.246064404086773 Energy: -1.9149645498353227 Energy: -2.2419160835387872 Energy: -1.6125503113841302 Energy: -1.9129337888964886 Energy: -2.0995131254814727 Energy: -3.201494400281876 Energy: -2.1687803237068275 Energy: -2.04577376742238 Energy: -3.201495437981021 Energy: -2.1635668531911723 Energy: -2.140950453462093 Energy: -3.201495898487722 Energy: -2.119106157811951 Energy: -2.1001133886225123 Energy: -1.8676168779301017 Energy: -2.241256939609897 Energy: -2.4502304661659733 Energy: -1.6044424374056647 Energy: -2.2292831088350744 Energy: -2.4503704110148563 Energy: -1.8916417704659623 Energy: -2.2345711888593787 Energy: -2.4503084220913345 Energy: -1.809204107115779 Energy: -2.2114815873466305 Energy: -2.5384970297399354 Energy: -2.0777721369233184 Energy: -2.179392990070491 Energy: -2.200354792098634 Energy: -2.1111109626828064 Energy: -2.20393799341407 Energy: -2.208986068460564 Energy: -2.145718856647326 Energy: -2.2152308093221946 Energy: -2.2246418263741474 Energy: -2.8192949556029356 Energy: -2.881176631873022 Energy: -2.2247734622994573 Energy: -2.814183196877422 Energy: -2.8811766317144962 Energy: -2.224926470485695 Energy: -2.6797965127216568 Energy: -2.881176632137996 Energy: -2.2250360606764237 Energy: -2.7675938815074836 Energy: -2.845898599810581 Energy: -2.3494458400738645 Energy: -2.7675938783746385 Energy: -2.8458986370506456 Energy: -2.815790790472421 Energy: -2.767593892379598 Energy: -2.845898938131174 Energy: -2.3339975401644444 Energy: -2.767593888848029 Energy: -2.603567916153592 Energy: -2.3327506324710394 Energy: -2.4845246007127146 Energy: -2.60356880488009 Energy: -2.3344455691247408 Energy: -2.6971538246733355 Energy: -2.6035675162631975 Energy: -2.2964857928425784 Energy: -2.570811509774505 Energy: -2.603568688910165 Energy: -2.46528177060215 Energy: -1.4664891063006296 Energy: -2.8408906429967113 Energy: -2.450148070381873 Energy: -2.473512006457476 Energy: -2.134650691788346 Energy: -2.400206143945269 Energy: -1.7945903067927715 Energy: -2.749721671596343 Energy: -2.400309879395803 Energy: -1.8913847261060759 Energy: -2.353219215816348 Energy: -2.278782560058578 Energy: -1.8913847264874557 Energy: -2.6129191977291315 Energy: -2.4228583186143737 Energy: -1.891384727047137 Energy: -2.395510671311929 Energy: -2.416015210171719 Energy: -1.891384726806939 Energy: -1.6931417541897251 Energy: -2.320873453798898 Energy: -2.564916473115507 Energy: -1.7308836341455864 Energy: -2.2968498092940304 Energy: -2.5649199587645035 Energy: -1.81224315498961 Energy: -2.3057890814970747 Energy: -2.564922433015454 Energy: -1.7648344535079734 Energy: -3.1115312929031527 Energy: -2.4543873544920842 Energy: -2.315917041869276 Energy: -2.677140679557018 Energy: -2.4543868636895736 Energy: -2.379004358644081 Energy: -2.5997098396212936 Energy: -2.4543869330159866 Energy: -2.3874721859902417 Energy: -1.9702705911202187 minimum gb energy = -3.201495898487722 eV minimum distance = 2.21258941775128 Angstroms sigma value = 185 ======================================== theta = 62.96430821058772 ======================================== Energy: -0.6555684769837542 Energy: -1.2534254505725613 Energy: -5.08379774718247 Energy: -1.1839929189965375 Energy: -1.2534254505949138 Energy: -5.083796581576485 Energy: -0.4817527280722735 Energy: -1.2534254504655584 Energy: -5.083799290980003 Energy: -1.1972645713708492 Energy: -1.3627444898618457 Energy: -1.2444299036313455 Energy: -1.8132441339395275 Energy: -1.1896732584260399 Energy: -1.2444299046376333 Energy: -1.803005416782157 Energy: -1.3310272112708192 Energy: -1.2444299034693171 Energy: -1.7582830518366814 Energy: -1.2320210510880134 Energy: -1.2643948874417317 Energy: -1.2356339257585267 Energy: -1.1631261412481348 Energy: -1.1935780529211288 Energy: -1.2356334678682048 Energy: -1.8193026074615286 Energy: -1.3188151428934973 Energy: -1.2356360954953995 Energy: -1.1621473659517383 Energy: -1.0898056137288934 Energy: -1.1370402111086573 Energy: -1.2493683441510703 Energy: -1.9029135743897179 Energy: -0.9325589991437901 Energy: -1.2532554777103795 Energy: -1.3001670875467488 Energy: -0.9406048079432598 Energy: -1.24939078002676 Energy: -1.9534013470759848 Energy: -0.895453113495557 Energy: -3.4908208372250233 Energy: -1.205850653312653 Energy: -1.1696296578254537 Energy: -3.3075567051772414 Energy: -1.205850651156604 Energy: -1.27124204785078 Energy: -2.209569894832486 Energy: -1.2058506553134642 Energy: -1.2973501814200612 Energy: -3.3162866898003993 Energy: -0.8974579138038778 Energy: -1.785184382484592 Energy: -1.4035081796078108 Energy: -0.8929980811152113 Energy: -1.034324198734696 Energy: -2.119806509518839 Energy: -0.9570388894246757 Energy: -1.7627357718562304 Energy: -1.4198860512136982 Energy: -0.9360224951405436 Energy: -3.54148488061683 Energy: -1.4944705380432146 Energy: -1.4230474217868914 Energy: -3.0819706119431527 Energy: -1.604864313421121 Energy: -1.3690364035988691 Energy: -3.1322153337106786 Energy: -1.4824495877139081 Energy: -1.4603929015700507 Energy: -3.1416078284821096 Energy: -0.9977483962883973 Energy: -1.5082727301507757 Energy: -5.536526442021343 Energy: -0.8573314853430606 Energy: -1.7917102076313192 Energy: -5.536729420786199 Energy: -1.0841102769805995 Energy: -1.4006498909800615 Energy: -5.5368993178295725 Energy: -1.0805341666180996 Energy: -3.1381886886575265 Energy: -1.4343880260304995 Energy: -5.55507403931325 Energy: -0.896202475413191 Energy: -1.1960893423822183 Energy: -5.555076737175633 Energy: -3.266573452280624 Energy: -1.3771189919064446 Energy: -5.555075319578951 Energy: -0.7936246082237501 Energy: -0.9663383166056957 Energy: -1.8341010683068342 Energy: -5.544350255774956 Energy: -1.6946791427093846 Energy: -1.7260187668945985 Energy: -5.544362443053199 Energy: -1.2975232804752255 Energy: -1.7666846013656043 Energy: -5.544193580884366 Energy: -1.689558327040077 Energy: -1.5407039779970857 Energy: -1.3440664590358617 Energy: -5.501258610091788 Energy: -1.649128185708436 Energy: -1.269328580099024 Energy: -5.5012567812527395 Energy: -1.551997703180461 Energy: -1.3091914771597948 Energy: -5.501249334930772 Energy: -1.6383210226277314 Energy: 0.28531649984808 Energy: -1.2534254508888645 Energy: -5.08378999375867 Energy: -2.4830547963287337 Energy: -1.2534254506489766 Energy: -5.083795198885878 Energy: 0.28531912748473975 Energy: -1.2534254508336253 Energy: -5.083796200367785 Energy: -2.479536685192271 Energy: -0.8011257352726234 Energy: -1.2444299029598629 Energy: -1.5316265999131358 Energy: -1.2925253378712416 Energy: -1.2444299036807025 Energy: -1.6302201437769348 Energy: -0.8192330662249119 Energy: -1.244429903657762 Energy: -1.5597700154932388 Energy: -1.0758026241867298 Energy: -0.4600266749899706 Energy: -1.235634621574988 Energy: -1.6794864782967198 Energy: -1.1664224335758677 Energy: -1.235634332142606 Energy: -1.8158250209224416 Energy: -0.47397555467624647 Energy: -1.2356359715902732 Energy: -1.6927801023519928 Energy: -1.1592260787862019 Energy: -1.110070980373331 Energy: -1.2494075175222785 Energy: -1.4335926896291928 Energy: -1.1241715406496753 Energy: -1.2494267851158076 Energy: -1.5114813714794606 Energy: -1.101272362637545 Energy: -1.2494388690133909 Energy: -1.4330224788276447 Energy: -0.9438581330603067 Energy: -3.131889469658951 Energy: -1.2058506512177258 Energy: -1.655352196135334 Energy: -3.290670662244856 Energy: -1.2058506547378618 Energy: -1.0395739459087707 Energy: -3.2290369511014343 Energy: -1.2058506523833685 Energy: -1.6215062773403437 Energy: -3.3013200654084875 Energy: -0.9387462040725145 Energy: -1.6822197732129542 Energy: -1.5307124827521228 Energy: -0.9397313330679344 Energy: -1.6912854699619873 Energy: -1.2655249791983187 Energy: -0.9358562117290737 Energy: -1.7275352946030265 Energy: -1.4366844046923763 Energy: -0.9340541860603808 Energy: -3.5100463528667447 Energy: -1.44687824845065 Energy: -1.3531439444640205 Energy: -2.868396022189432 Energy: -1.5259734518272559 Energy: -1.2887667965676628 Energy: -3.204409731740324 Energy: -1.6422072147726843 Energy: -1.309235428435072 Energy: -3.278173239943074 Energy: -1.171956407755531 Energy: -2.342355276284079 Energy: -5.536704220341791 Energy: -1.1717364901654823 Energy: -1.7327517417134333 Energy: -5.536633592256134 Energy: -1.042194953742945 Energy: -2.3423552764542896 Energy: -5.536752656184404 Energy: -0.8391886869419976 Energy: -0.5564996580716512 Energy: -1.450825300322305 Energy: -5.555074252632927 Energy: -0.7061384778419609 Energy: -1.3531173848304663 Energy: -5.555077070376782 Energy: -0.8008592964981339 Energy: -1.434157735425857 Energy: -5.555076501401478 Energy: -0.7937087232151703 Energy: -1.2716859064320256 Energy: -1.5963927360415286 Energy: -5.544006386261577 Energy: -1.0484285280566263 Energy: -1.6628647251644342 Energy: -5.544314492872115 Energy: -1.274460344578453 Energy: -1.5962829086726147 Energy: -5.544086434232864 Energy: -1.0560329312320498 Energy: -1.2774678497296377 Energy: -1.3739146922804397 Energy: -5.501265334276057 Energy: -1.3913787488229115 Energy: -1.3096874959579787 Energy: -5.501264827213933 Energy: -1.2853499050809447 Energy: -1.3010858204060525 Energy: -5.501265737038238 Energy: -1.417825006777984 Energy: -0.6749073438958136 Energy: -1.253425450483205 Energy: -5.083802727564156 Energy: -1.183811178407602 Energy: -1.2534254506192983 Energy: -5.083802218891639 Energy: -0.6741678136573951 Energy: -1.2534254507383866 Energy: -5.083802204803769 Energy: -1.206006325268588 Energy: -0.9440803431689566 Energy: -1.2444299034429005 Energy: -1.792315154544467 Energy: -1.3409727618334835 Energy: -1.2444299037747648 Energy: -2.1774503862490526 Energy: -1.244827985857059 Energy: -1.2444299036407036 Energy: -1.75114320438737 Energy: -1.1968954694992746 Energy: -1.777850662215016 Energy: -1.2356364486419371 Energy: -1.163242503373734 Energy: -1.2266520735854378 Energy: -1.2356338958806836 Energy: -1.8192862271580195 Energy: -1.2919862137328537 Energy: -1.2356383726028435 Energy: -1.1594892327414237 Energy: -1.2252219912506879 Energy: -1.0870032689696556 Energy: -1.2494116497226841 Energy: -1.9697155777643054 Energy: -1.1354131859433236 Energy: -1.2494026435562655 Energy: -1.3458348678733858 Energy: -0.8848527568421825 Energy: -1.2494260068330916 Energy: -1.7022292724790542 Energy: -1.1327754486551114 Energy: -3.3129981834487423 Energy: -1.2058506468250956 Energy: -1.1919194611456343 Energy: -3.2669502477985475 Energy: -1.205850651033131 Energy: -1.2712420485219413 Energy: -3.318352262034312 Energy: -1.205850647120811 Energy: -1.0956509292955092 Energy: -3.1197592251512085 Energy: -0.9430135423855741 Energy: -1.774674369441801 Energy: -1.3749803067440152 Energy: -0.8895581419899952 Energy: -1.3343829258816313 Energy: -1.4606238887890515 Energy: -0.9944173561200188 Energy: -1.7950796630628785 Energy: -1.406043041718485 Energy: -0.9464681422955116 Energy: -3.0950751146401405 Energy: -1.483551677910903 Energy: -1.4489842499602454 Energy: -3.0832437326962587 Energy: -1.5972179898047436 Energy: -1.3192197636867746 Energy: -3.5543127507478376 Energy: -1.5085781500842987 Energy: -1.307181989743262 Energy: -3.4727617550710796 Energy: -1.4131192870673948 Energy: -1.366752731743983 Energy: -5.536800845683308 Energy: -1.0867269509895665 Energy: -1.7917102078421168 Energy: -5.536864108220829 Energy: -0.8028625725629295 Energy: -1.5201364265753712 Energy: -5.536477931838125 Energy: -1.1755495367553657 Energy: -2.556599468361632 Energy: -1.4270936315137954 Energy: -5.55507508635212 Energy: -0.9154898714042222 Energy: -1.2102513423586678 Energy: -5.555076743209616 Energy: -2.575239897252421 Energy: -1.3901773832661486 Energy: -5.555074948686871 Energy: -1.1782169489758636 Energy: -0.6075573619686852 Energy: -1.8525910932937089 Energy: -5.544024910755678 Energy: -1.6920584899320272 Energy: -1.7550528774443601 Energy: -5.544182187916025 Energy: -1.209889374390662 Energy: -1.837872308748642 Energy: -5.5442002006519555 Energy: -1.6924465864165243 Energy: -1.406666358345727 Energy: -1.2918261497130503 Energy: -5.501266219417163 Energy: -1.5473641050670055 Energy: -1.3025745721954702 Energy: -5.501248975298174 Energy: -1.454210246387757 Energy: -1.2844424714935465 Energy: -5.501266195634426 Energy: -1.6450114883036848 minimum gb energy = -5.555077070376782 eV minimum distance = 2.21432460791225 Angstroms sigma value = 33 ======================================== theta = 69.97282751604145 ======================================== Energy: -0.5765550243451154 Energy: -0.26678398486319593 Energy: -1.3478436609029654 Energy: -0.5497197441926863 Energy: -0.26819013348340587 Energy: -1.3415802180675036 Energy: -0.6407570147297763 Energy: -0.2677109234382697 Energy: -1.3534530304570662 Energy: -0.549720841085242 Energy: -0.746161586357107 Energy: -0.20321721721479305 Energy: -1.6372802036702532 Energy: -0.7423918434358258 Energy: -0.2032166108466948 Energy: -1.6371982249420407 Energy: -0.7320621372842924 Energy: -0.20321560115313053 Energy: -1.637178414837821 Energy: -0.7329745453339886 Energy: -0.6812908402854281 Energy: -1.1640811623811707 Energy: -0.7633743362308731 Energy: -0.6792642845609588 Energy: -1.1660683852402594 Energy: -0.8661985144790381 Energy: -0.6093014299144426 Energy: -1.1681262062681375 Energy: -0.8682440863837023 Energy: -0.6244702291940817 Energy: -1.0495377234543537 Energy: -1.1746909122001585 Energy: -1.0684473880294811 Energy: -1.087106956300941 Energy: -1.205617404806898 Energy: -1.165394163765684 Energy: -1.0600024799956729 Energy: -1.178146512282944 Energy: -0.8328544751637176 Energy: -1.0251462674166727 Energy: -1.8442626421414383 Energy: -0.6082743537632457 Energy: -0.14593506000427495 Energy: -1.8442626725483653 Energy: -0.608459029905216 Energy: -0.14593507751637735 Energy: -1.8442626998437484 Energy: -0.6180360832800281 Energy: -0.145935111267231 Energy: -1.8442626348096292 Energy: -0.6180096998884765 Energy: -0.404783268361023 Energy: -0.8690233296286383 Energy: -0.6180089110513985 Energy: -0.40478326505420237 Energy: -0.9037545435844595 Energy: -0.6180127800400775 Energy: -0.4047832566491917 Energy: -0.8710979604004901 Energy: -0.6180066267652893 Energy: -0.9551135959158209 Energy: -0.6250385552071067 Energy: -2.0409860601213166 Energy: -1.340897916851952 Energy: -0.6195646770505423 Energy: -2.0409860628197025 Energy: -0.9526197717610909 Energy: -0.6121287806206398 Energy: -2.0409860630488854 Energy: -0.9353263247988888 Energy: -0.9367891728916453 Energy: -0.17145572752217342 Energy: -1.1031973063891896 Energy: -0.9542728978160739 Energy: -0.17145572751894428 Energy: -1.1026627608569437 Energy: -0.9213174917483534 Energy: -0.17145572752217342 Energy: -1.1016484139220717 Energy: -0.9285141662706657 Energy: -0.6093837015467619 Energy: -0.1761409815613464 Energy: -2.1294233029466656 Energy: -0.6325736487200847 Energy: -0.17614080653713857 Energy: -2.129423303001532 Energy: -0.6365146348848582 Energy: -0.17614031814619613 Energy: -2.129423303242018 Energy: -0.6427918236482604 Energy: -0.9439800391600258 Energy: -1.1278526016906032 Energy: -0.9836568461056258 Energy: -0.9445759858871697 Energy: -1.0819164489097044 Energy: -0.9278067275488412 Energy: -0.9014043112623136 Energy: -1.152411729748549 Energy: -0.9836657646449855 Energy: -0.9448440261420831 Energy: -0.675036725764068 Energy: -1.6003142443691667 Energy: -0.8238723610037625 Energy: -0.64198016644306 Energy: -1.6003138168856652 Energy: -0.8013652953740331 Energy: -0.634424020885107 Energy: -1.6002924234216838 Energy: -0.8238725753305366 Energy: -0.618755672515056 Energy: -1.1519321664611386 Energy: -1.439318100898645 Energy: -0.8270559917996119 Energy: -1.1579290807182263 Energy: -1.6077306677259082 Energy: -0.9655237805245571 Energy: -1.1188945288605667 Energy: -1.539190279117386 Energy: -0.8410496405095126 Energy: -1.1546633636675538 Energy: -0.19692597179269028 Energy: -0.7442813595258676 Energy: -1.4141170104454435 Energy: -0.19692597722013863 Energy: -0.7112072467557079 Energy: -1.3654448680146973 Energy: -0.19692597850156282 Energy: -0.7481422919494495 Energy: -1.6942805539605457 Energy: -0.19692597298049777 Energy: -1.2452884328980787 Energy: -1.1233896094172513 Energy: -1.2529141103260146 Energy: -1.2446830091437562 Energy: -1.152697389797044 Energy: -1.257738853227072 Energy: -1.2461591467033453 Energy: -1.1190107055803733 Energy: -1.2305782654246573 Energy: -1.2443867834642282 Energy: -0.4232681953582959 Energy: -0.7837098908493111 Energy: -1.5374823142378522 Energy: -0.410283949389251 Energy: -0.7770957681598096 Energy: -1.5298896906118349 Energy: -0.41832772863846385 Energy: -0.7899061423729495 Energy: -1.5420008061634563 Energy: -0.42007317090235385 Energy: -1.88455889496308 Energy: -1.8286891521185933 Energy: -0.18945605025707216 Energy: -1.884558897625974 Energy: -1.808204940942827 Energy: -0.18945604934685617 Energy: -1.8845589047931544 Energy: -1.8122126379428631 Energy: -0.18945605028129095 Energy: -1.8845589143876165 Energy: -0.5636651833546309 Energy: -1.6382949341303255 Energy: -0.8225813697081534 Energy: -0.6134599605555439 Energy: -1.6382949331055032 Energy: -0.8225811139985203 Energy: -0.5797127977328691 Energy: -1.6382949334944426 Energy: -0.8225813929414416 Energy: -0.621219328851163 Energy: -0.054328922961879925 Energy: -1.4925129653684197 Energy: -1.5937149460839781 Energy: -0.05432888243921426 Energy: -0.967291663373672 Energy: -1.5702762525442862 Energy: -0.054328649675590326 Energy: -1.578497867048863 Energy: -1.5732134324981928 Energy: -0.054328734119744385 Energy: -0.13096428428486462 Energy: -1.608519446945179 Energy: -0.6532835289602126 Energy: -0.13096427906560987 Energy: -1.6085194471743332 Energy: -0.6519078994480711 Energy: -0.1309642898414212 Energy: -1.6085194470645998 Energy: -0.6518226568888956 Energy: -0.13096427705313013 Energy: -0.7101778638058948 Energy: -0.8267390314874993 Energy: -0.41147011069095596 Energy: -1.1363904602526156 Energy: -0.8275092556127992 Energy: -0.41170618390914276 Energy: -0.7045774443955753 Energy: -0.8267269114222039 Energy: -0.4121292666525584 Energy: -0.7087907911194197 Energy: -1.5060298174251798 Energy: -0.3099037257320355 Energy: -0.5918107202748667 Energy: -1.507570605213059 Energy: -0.9131020333003219 Energy: -0.6045648786033295 Energy: -1.508349195627577 Energy: -0.30990853885400943 Energy: -0.6150388683225091 Energy: -1.5077294035305122 Energy: -0.8809784871627473 Energy: -0.6272519669510176 Energy: -0.19405541514294922 Energy: -0.8809779071669288 Energy: -0.637334254872096 Energy: -0.19405541515263675 Energy: -0.880978228107573 Energy: -1.111776373736368 Energy: -0.19405541514294922 Energy: -0.880977723122817 Energy: -0.7519731237339323 Energy: -0.7596365647310664 Energy: -0.16698257072492984 Energy: -0.1655593749575336 Energy: -1.1991268313520662 Energy: -0.16698257308601355 Energy: -0.16566423786370416 Energy: -0.9534382119453887 Energy: -0.1669825737347839 Energy: -0.16556007172975434 Energy: -1.0846408626560222 Energy: -1.4824381192725722 Energy: -0.21783164306342906 Energy: -1.0846405735279934 Energy: -1.4824381192790306 Energy: -0.8185538848634137 Energy: -1.0846404386568578 Energy: -1.4824381192774159 Energy: -0.7546231131957868 Energy: -1.0846406321776256 Energy: -0.8233109544935147 Energy: -0.19331152899066764 Energy: -1.5971163832768693 Energy: -0.759421407505135 Energy: -0.19330479128352862 Energy: -1.597359128759761 Energy: -0.8187177734516626 Energy: -0.19330893158309426 Energy: -1.6093629207037086 Energy: -0.7570508936412237 Energy: -1.1790668795498462 Energy: -1.0498499859093182 Energy: -0.6687689258624493 Energy: -0.7826748818601751 Energy: -1.1271174335863607 Energy: -0.6679735264850948 Energy: -0.782591447955424 Energy: -1.0498536796446063 Energy: -0.6787565238698156 Energy: -0.7826751342742895 Energy: -0.7618538683711504 Energy: -1.6549706444100127 Energy: -0.7594753937835944 Energy: -0.9258111318568489 Energy: -1.657929839285693 Energy: -0.7782576576209961 Energy: -0.8802877025201427 Energy: -1.6500899493589363 Energy: -0.7826212346595713 Energy: -0.5799919939743221 Energy: -1.4477994218834673 Energy: -1.2360603989817898 Energy: -0.7734037400273697 Energy: -1.4477996096975805 Energy: -1.2368494027924388 Energy: -0.7527737636424326 Energy: -1.4477996472458838 Energy: -1.2371259033638256 Energy: -0.77340199098446 Energy: -1.4477997313042985 Energy: -1.8454551696513761 Energy: -0.4705493472279265 Energy: -0.674074104159313 Energy: -1.8454551697530361 Energy: -0.47054933363592355 Energy: -0.4051817936526672 Energy: -1.8454551698046735 Energy: -0.4705493339054421 Energy: -0.5744615725963826 Energy: -1.8454551696061674 Energy: -1.1723012265276118 Energy: -0.8455564625026588 Energy: -0.670539471375835 Energy: -1.1641784372285398 Energy: -0.7125072864310826 Energy: -0.6705295538202912 Energy: -1.181157018356229 Energy: -0.656069963974815 Energy: -0.6705349133308696 Energy: -1.1629225542159038 Energy: -1.0619849728706237 Energy: -0.6118454257383551 Energy: -1.9504186617881711 Energy: -1.0619848810575538 Energy: -0.5867964495399687 Energy: -1.9504186711518352 Energy: -1.0619797822031156 Energy: -0.5937289936834326 Energy: -1.9504186461400943 Energy: -1.0619803971683017 Energy: -0.8823782002903666 Energy: -0.1817081538835934 Energy: -1.0413140165732246 Energy: -0.8463395574533545 Energy: -0.18170812171594491 Energy: -1.0935747509773095 Energy: -0.8593875605076322 Energy: -0.18170824963772278 Energy: -1.012985838283134 Energy: -0.8313018491803872 Energy: -0.6390288151609103 Energy: -0.17152766522952956 Energy: -2.0954103310699197 Energy: -0.6815435179519324 Energy: -0.17140767386721506 Energy: -2.0954103310699197 Energy: -0.6380114790402305 Energy: -0.1714592486272455 Energy: -2.0954103310666907 Energy: -0.6399606698648407 Energy: -0.3877272689251734 Energy: -0.9318464311780622 Energy: -1.0482488517457822 Energy: -0.387727854057932 Energy: -1.0793128640789738 Energy: -1.2070122548542321 Energy: -0.38772772525497134 Energy: -0.9368255168129362 Energy: -1.1590431526914218 Energy: -0.3877282050859615 Energy: -0.7885003489615804 Energy: -1.5723908044995927 Energy: -0.6128389774792807 Energy: -0.7817764277052477 Energy: -1.5661556450555045 Energy: -1.0708569344355807 Energy: -0.8029027201511948 Energy: -1.5697827504371231 Energy: -0.8671294731830319 Energy: -0.811541978749224 Energy: -0.18186520721961552 Energy: -1.537114664597852 Energy: -1.0662706826998662 Energy: -0.18186520853653124 Energy: -1.52993858484495 Energy: -1.0808336585406395 Energy: -0.18186520736648418 Energy: -1.5658301922029063 Energy: -1.0918465119497907 Energy: -0.18186520845583123 Energy: -0.20457367917919378 Energy: -0.14578906072592504 Energy: -0.6585034537569906 Energy: -0.2045736771441098 Energy: -0.14578906145700996 Energy: -0.6792653321610883 Energy: -0.20457370146351583 Energy: -0.14578905991901325 Energy: -0.6717985267153379 Energy: -0.2045737000933481 Energy: -0.8364556104949726 Energy: -1.1233238809029336 Energy: -1.8712601509391835 Energy: -0.8328630436534579 Energy: -0.6719122313810403 Energy: -1.8712601508520252 Energy: -0.8021713124596859 Energy: -0.9315532015558772 Energy: -1.8712601509649875 Energy: -0.825088193830479 Energy: -0.5741284427523072 Energy: -0.8633723426548208 Energy: -1.4003989531471708 Energy: -0.5769598939862167 Energy: -0.7328469001759971 Energy: -1.4282986449115604 Energy: -0.5699419835917527 Energy: -0.864978926896366 Energy: -1.3969420351749036 Energy: -0.5670324026176298 Energy: -0.6032973222934072 Energy: -1.233347734550501 Energy: -1.2253345597098582 Energy: -0.6032968157254168 Energy: -1.2315038750142508 Energy: -1.2258972701318451 Energy: -0.6032967558637583 Energy: -1.2328287018498407 Energy: -1.2263091349326503 Energy: -0.6032960688038058 Energy: -0.7099846515320013 Energy: -1.8213591985162598 Energy: -1.0562526605174114 Energy: -0.7932814935666831 Energy: -1.8234832481679812 Energy: -0.9440754470338589 Energy: -0.7064499549153629 Energy: -1.8216683983404447 Energy: -1.069281860428742 Energy: -0.8037623298404616 Energy: -0.6600249179704728 Energy: -1.8816992091764657 Energy: -1.5408806749531492 Energy: -0.6753178417454577 Energy: -1.8846123366428367 Energy: -1.5362584219475497 Energy: -0.5790933247650583 Energy: -1.8754899253765858 Energy: -1.552020938622096 Energy: -0.6088635893348964 Energy: -0.48448351584983385 Energy: -1.9306761534522257 Energy: -0.4109434445827995 Energy: -0.5181160247517481 Energy: -1.9306761534473817 Energy: -0.41094342007296025 Energy: -0.5396535204499299 Energy: -1.9306761534570693 Energy: -0.41094342961414104 Energy: -0.5179177254085501 Energy: -0.7050040188173959 Energy: -0.9657553965810688 Energy: -0.655287777036494 Energy: -0.705001661077596 Energy: -0.9738947566760947 Energy: -0.6552799834274603 Energy: -0.7050017107008657 Energy: -0.9631217308551118 Energy: -0.6552809359125432 Energy: -0.7049870116471155 Energy: -1.6300702836587553 Energy: -1.0318981424501452 Energy: -0.6343260206351348 Energy: -1.5971511493161337 Energy: -1.0320404245252757 Energy: -0.5659833098942875 Energy: -1.6306787221754677 Energy: -1.0319670545879773 Energy: -0.6406674728742143 Energy: -1.6255310972588344 Energy: -0.8964699037513522 Energy: -1.4604337350871786 Energy: -0.631591794366169 Energy: -0.885438741442105 Energy: -1.4838108895752309 Energy: -1.1268060293512332 Energy: -0.9528350784379361 Energy: -1.4732414793111166 Energy: -0.9795642085495687 Energy: -0.9541971647306675 Energy: -0.7262090838301118 Energy: -0.9079602287110604 Energy: -0.15040244240497375 Energy: -0.6727388258460054 Energy: -1.0392478979420325 Energy: -0.1504024432328752 Energy: -0.3735655767702552 Energy: -1.0802926542909403 Energy: -0.1504024458715504 Energy: -0.3735655767831719 Energy: -0.8740941635999755 Energy: -1.4909607252292771 Energy: -0.25663834032233035 Energy: -0.8740943097181471 Energy: -1.4909607408854266 Energy: -0.28028260525344506 Energy: -0.8740941668971086 Energy: -1.4909607012568602 Energy: -0.2580794010031891 Energy: -0.8740944034420361 Energy: -1.219326763017548 Energy: -0.6254270317667159 Energy: -1.5606582739869561 Energy: -1.387274872374219 Energy: -0.6246603666427492 Energy: -1.598383121079097 Energy: -1.2360476016607536 Energy: -0.6259010700201852 Energy: -1.5640819739827683 Energy: -1.3759834854355102 Energy: -1.664453844014264 Energy: -0.1786188316747065 Energy: -0.7070284289520534 Energy: -1.690096074862595 Energy: -0.1786188316747065 Energy: -0.7070284288342473 Energy: -1.6617151090036797 Energy: -0.1786188316634044 Energy: -0.7070284292248011 Energy: -1.6631004463538248 Energy: -1.1619976641785312 Energy: -0.1879731414741047 Energy: -0.948119280522228 Energy: -1.1905467790264501 Energy: -0.18797314042670754 Energy: -0.8628556203001418 Energy: -1.00448475386578 Energy: -0.18797314150316724 Energy: -0.8502596907350525 Energy: -1.0044845942443488 Energy: -1.8194227788782789 Energy: -0.9136334316543883 Energy: -1.1257666033358216 Energy: -1.8882888354712943 Energy: -0.9196316349029943 Energy: -1.0823825731620025 Energy: -1.8869505420928767 Energy: -0.9035413954259217 Energy: -1.0032784517807576 Energy: -1.82657376467783 Energy: -1.6875144464357268 Energy: -0.713585783531865 Energy: -0.16626795731220662 Energy: -1.6666655005937796 Energy: -0.713732263466846 Energy: -0.16308871291080862 Energy: -1.659893718160057 Energy: -0.7135261606764668 Energy: -0.16626797029257478 Energy: -1.6779717749507208 Energy: -1.1843730286707106 Energy: -0.7451854369806337 Energy: -0.7157527701575707 Energy: -1.2841322074640078 Energy: -0.7451177655973641 Energy: -0.7135245549351553 Energy: -1.1819801830613725 Energy: -0.7447714892191359 Energy: -0.777589417721171 Energy: -1.2539917561965057 Energy: -1.074997263734989 Energy: -0.7530945882231703 Energy: -1.4371959108191936 Energy: -1.5826810308062362 Energy: -1.1401727349254882 Energy: -1.6428596824239474 Energy: -1.563789320874413 Energy: -0.7362964376506194 Energy: -1.434495357947498 Energy: -1.5806693508059577 Energy: -0.7140168511527629 Energy: -0.5910794929846681 Energy: -1.0824472955012638 Energy: -0.7140168022186282 Energy: -0.6512394368012254 Energy: -1.322599739204122 Energy: -0.7140166763028717 Energy: -0.5824509234447042 Energy: -1.0791163156198134 Energy: -0.7140168373977747 Energy: -0.47162546562305846 Energy: -0.5655475674769451 Energy: -1.9221468949781224 Energy: -0.47162546874913347 Energy: -0.7076875234250223 Energy: -1.9221468949829665 Energy: -0.4716254545196329 Energy: -0.595356910576867 Energy: -1.9221468949797371 Energy: -0.47162545855269467 Energy: -0.9156881790099437 Energy: -0.6925652961147823 Energy: -1.1102530047321444 Energy: -0.9247826282483406 Energy: -0.6934144196026453 Energy: -1.219515623768895 Energy: -0.9315991738229558 Energy: -0.7111916519863353 Energy: -1.22255846219101 Energy: -0.9230567677357451 Energy: -0.6432043145967331 Energy: -1.4818436101033603 Energy: -0.7993763133902608 Energy: -0.6085134379999477 Energy: -1.481843610100131 Energy: -0.7993763150283325 Energy: -0.632418157979181 Energy: -1.481843610503602 Energy: -0.7993763151832449 Energy: -0.6199466424225594 Energy: -0.1497066861004145 Energy: -1.0734553900107882 Energy: -1.2631860818048692 Energy: -0.14970668562111702 Energy: -1.0473540234459175 Energy: -0.7977354380542612 Energy: -0.14970668531930675 Energy: -1.1886859347827856 Energy: -0.8034509089725652 Energy: -0.14970668537740253 minimum gb energy = -2.129423303242018 eV minimum distance = 2.20046624281095 Angstroms sigma value = 219 ======================================== theta = 78.46304096718453 ======================================== Energy: 0.6888857406266988 Energy: 0.6805115697044454 Energy: 0.6802862814837554 Energy: 0.6888857406256303 Energy: 0.680511569707651 Energy: 0.6802862814826867 Energy: 0.6888857406266988 Energy: 0.6805115697065824 Energy: 0.6802862814837554 Energy: 0.6888857406245618 Energy: 0.7449098468880181 Energy: 0.63526335931449 Energy: 0.6307256603269852 Energy: 0.7449098468762638 Energy: 0.6352633593443853 Energy: 0.6307256603280537 Energy: 0.7449098468773325 Energy: 0.6352633593283569 Energy: 0.6307256603280537 Energy: 0.7449098468858808 Energy: 0.6620982686191109 Energy: 0.814359010345468 Energy: 0.6880352895027225 Energy: 0.7442753024910711 Energy: 0.814359010345468 Energy: 0.6620014750071204 Energy: 0.7442753157865909 Energy: 0.814359010345468 Energy: 0.6620014657916741 Energy: 0.7442753022464682 Energy: 0.5929006608150508 Energy: 0.6333939185232202 Energy: 0.7361843699368209 Energy: 0.5929006608278734 Energy: 0.6333939184644737 Energy: 0.7361843699368209 Energy: 0.5929006608599059 Energy: 0.6333939182903716 Energy: 0.7361843699357523 Energy: 0.592900660854563 Energy: 0.7433125554089988 Energy: 0.5488813766192548 Energy: 0.6341683162099081 Energy: 0.7433125554079303 Energy: 0.5488813766171178 Energy: 0.6341683161800128 Energy: 0.7433125554100674 Energy: 0.5488813766171178 Energy: 0.6341683164363454 Energy: 0.743312555411136 Energy: 0.6341600486902306 Energy: 0.6514161847827069 Energy: 0.6994070626588142 Energy: 0.6341600487009162 Energy: 0.6514161847816383 Energy: 0.6994070626823227 Energy: 0.634160048646444 Energy: 0.6514161847827069 Energy: 0.6994070626289189 Energy: 0.6341600486154801 Energy: 0.8098552792473848 Energy: 0.5268382790682297 Energy: 0.6611758157467762 Energy: 0.8098552790455242 Energy: 0.6477723019666541 Energy: 0.7001957365342403 Energy: 0.8098552792057354 Energy: 0.6477720158172192 Energy: 0.7001957196841594 Energy: 0.809855279278373 Energy: 0.47422486085956717 Energy: 0.7986242009438256 Energy: 0.5937488316618857 Energy: 0.4742198975008866 Energy: 0.7986241937919366 Energy: 0.5937488316618857 Energy: 0.474217317567386 Energy: 0.7986242011040365 Energy: 0.5937488316640228 Energy: 0.47422077989780625 Energy: 0.6099298508647286 Energy: 0.6496332352849196 Energy: 0.6100945029695872 Energy: 0.60992985086366 Energy: 0.6496891905604208 Energy: 0.6100945029706559 Energy: 0.6099298508647286 Energy: 0.6496904724925069 Energy: 0.6100945029695872 Energy: 0.6099298508625915 minimum gb energy = 0.474217317567386 eV minimum distance = 2.27949027202361 Angstroms sigma value = 15 ======================================== theta = 88.83061719438597 ======================================== Energy: -0.264837809738258 Energy: -0.7136417803801733 Energy: -1.0950604588217623 Energy: -0.2490982388020468 Energy: -0.7627026005211617 Energy: -0.8460481023271742 Energy: -0.23035477571598448 Energy: -0.7709041552493057 Energy: -0.8562443582585427 Energy: -0.24578961488835133 Energy: -1.285076032728262 Energy: -0.8791723609070716 Energy: -2.6522500987254736 Energy: -1.3250851979312215 Energy: -0.8587189051270022 Energy: -1.613923233066902 Energy: -1.2749501974290571 Energy: -0.8175959641799548 Energy: -1.6505392175113116 Energy: -0.7033109298858634 Energy: -1.647723731822163 Energy: -2.8184995381681466 Energy: -0.8544986808068162 Energy: -1.6758537869768633 Energy: -2.662228497152407 Energy: -0.8383737104185833 Energy: -1.6897224597511429 Energy: -0.45819689347107734 Energy: -1.8505975924362348 Energy: -1.6700684667146153 Energy: -2.156996503686088 Energy: -1.1582660911956253 Energy: -3.0936701702446014 Energy: -2.1300255633172993 Energy: -0.8768020415112463 Energy: -0.42677280952806296 Energy: -1.9850185321320761 Energy: -1.0873319188470802 Energy: -0.33999893574902923 Energy: -1.9704995521155402 Energy: -2.3119091279490203 Energy: -2.763838027611635 Energy: -1.9775432784845093 Energy: -0.2669511568156988 Energy: -1.868301183469711 Energy: -2.182995431285107 Energy: -0.3166553253569513 Energy: -2.6451154292048584 Energy: -2.3004196068306904 Energy: -0.26724950234756706 Energy: -2.6659079637082583 Energy: -2.929947888509466 Energy: -2.376571669605439 Energy: -2.998534241263522 Energy: -2.8030482903724567 Energy: -2.496356184507694 Energy: -2.6870104286758854 Energy: -0.4983131238464193 Energy: -2.5996468583376764 Energy: -2.629442087088353 Energy: -2.4059896977767132 Energy: -2.3006406665224426 Energy: -2.0479692558436047 Energy: -2.017511677861251 Energy: -2.878857638146404 Energy: -2.240073698880535 Energy: -2.0354099407129356 Energy: -2.916133240842717 Energy: -2.0994858120847013 Energy: -2.073341773977826 Energy: -2.3603557718238624 Energy: -3.397319302668577 Energy: -2.8410685115259455 Energy: -2.4607474725877845 Energy: -3.262584373634907 Energy: -1.7778781598789133 Energy: -2.2411685751720336 Energy: -2.5251722405723145 Energy: -1.8421705220053644 Energy: -2.2611152211735295 Energy: -2.8973896879329835 Energy: -1.7276229116781312 Energy: -2.673796902891388 Energy: -3.505159963592946 Energy: -1.723115317164466 Energy: -1.6818806420345498 Energy: -3.3451333290550602 Energy: -1.730597494257969 Energy: -2.4857652017359713 Energy: -3.1061472845185447 Energy: -2.310678539300441 Energy: -2.506678500603795 Energy: -2.364736882140763 Energy: -2.5983606412587728 Energy: -2.438937948749868 Energy: -2.058638757473463 Energy: -2.4212867405878775 Energy: -2.4072754605591395 Energy: -2.2187098428738605 Energy: -2.3801085390065184 Energy: -2.1787479234445435 Energy: -2.173925487155351 Energy: -3.4586955261761028 Energy: -1.6389497975171439 Energy: -3.0831437850546592 Energy: -3.1842412601514436 Energy: -2.1486584566990397 Energy: -1.6878280467937714 Energy: -3.5885955116626476 Energy: -1.8720257625837098 Energy: -2.5121739305684403 Energy: -2.8358311168162325 Energy: -2.7723492822450977 Energy: -2.461029144065002 Energy: -2.868407399186646 Energy: -2.698531498316059 Energy: -2.2181647689640216 Energy: -3.004845847179825 Energy: -2.8294480877606425 Energy: -2.750161010696431 Energy: -2.1651946580280783 Energy: -1.9638539739575132 Energy: -0.3641034785334823 Energy: -2.161184491873118 Energy: -2.0114944922869324 Energy: -0.4275765603747749 Energy: -2.907207654966897 Energy: -1.9138536205575982 Energy: -0.21816649886007203 Energy: -2.6358430568846707 Energy: -2.1247357661103865 Energy: -2.2661348448621452 Energy: -2.5532585592689285 Energy: -2.090250547743342 Energy: -2.3843349989095772 Energy: -2.0804956183857293 Energy: -0.6855133867833836 Energy: -2.2889216359661537 Energy: -2.093916061991675 Energy: -2.2012250538248623 Energy: -1.4398674105050246 Energy: -2.792169832959054 Energy: -2.3583961955426878 Energy: -2.6325237609973238 Energy: -1.5508025068750002 Energy: -3.2521476351083116 Energy: -2.880130362195816 Energy: -2.5021966772983326 Energy: -2.798017577126782 Energy: -1.7638519282247302 Energy: -1.6382131982168067 Energy: -3.1505778350828177 Energy: -2.92417793875782 Energy: -1.6309437144054866 Energy: -3.172938578133141 Energy: -2.3666451230691656 Energy: -2.0569964351873757 Energy: -3.0992389855111004 Energy: -2.8775836575351104 Energy: -1.958614074472721 Energy: -1.3504296993411942 Energy: -0.3301644729075229 Energy: -0.36078345357712094 Energy: -1.3111231508843142 Energy: -0.3439133232569135 Energy: -0.45452282004564126 Energy: -2.388375094408398 Energy: -0.342003571157633 Energy: -0.38742986012356634 Energy: -1.3527276362072977 Energy: -2.518187122757311 Energy: -2.4703342100867194 Energy: -2.4321050155931547 Energy: -1.8814561981945983 Energy: -2.5836143209830373 Energy: -2.4246021826867983 Energy: -2.4930786646675145 Energy: -2.6749576871433853 Energy: -2.527785178905999 Energy: -2.591989988927969 Energy: -3.3560109879942215 Energy: -2.7441929722389093 Energy: -2.3907960351114554 Energy: -3.0501434956182494 Energy: -2.4429873893378793 Energy: -2.530868245131902 Energy: -3.4243141029051323 Energy: -2.760087565117445 Energy: -2.6192350229222026 Energy: -3.1879942759661257 Energy: -2.8093665558085683 Energy: -2.773669775121669 Energy: -0.7373617581895253 Energy: -2.847063662671135 Energy: -2.5080915265572092 Energy: -2.0730032523318744 Energy: -2.8792213818590877 Energy: -3.082106241823439 Energy: -2.1139398978394004 Energy: -2.7478926798206933 Energy: 0.22949319616022953 Energy: -2.318842850422194 Energy: -2.390473084086181 Energy: -1.86414059247136 Energy: -2.3298892358393086 Energy: -2.4933964267168665 Energy: -0.3189318231776475 Energy: -2.143127543822704 Energy: -2.0831144530599213 Energy: -1.8767924652898624 Energy: -3.192515426814739 Energy: -2.882631650942092 Energy: -0.7847099405589594 Energy: -0.8410920672327725 Energy: -2.93344113054174 Energy: -0.8966964578116619 Energy: -0.7357318410738765 Energy: -2.948538550026094 Energy: -0.7229089715129376 Energy: -0.8183621480306636 Energy: -2.4898317827705263 Energy: -2.1229548612372 Energy: -2.1277990350565346 Energy: -2.6240776834966026 Energy: -1.7252986629555096 Energy: -1.2930724975531194 Energy: -2.754201978184064 Energy: -1.564469756922123 Energy: -2.767709108421522 Energy: -0.9142956925782496 Energy: -0.948881785723257 Energy: -0.27781927548138935 Energy: -2.4228823949510905 Energy: -0.13951916129997302 Energy: -0.24367378343320717 Energy: -2.557597961199479 Energy: -0.14266156229826474 Energy: -0.24026754348622065 Energy: -2.8775851143048157 Energy: -0.14202049180450405 Energy: -2.790145081762949 Energy: -1.0411753440356937 Energy: -0.7367489869650675 Energy: -2.4667504548335883 Energy: -2.4644959759301663 Energy: -0.7637335804028211 Energy: -2.771978744908372 Energy: -0.9622254633213019 Energy: -0.8436896104605596 Energy: -1.4766130873490837 Energy: -1.607219934959036 Energy: -1.8310471709327112 Energy: -2.6958301159491977 Energy: -0.9334879183992701 Energy: -2.1213465389491044 Energy: -2.6191427792512405 Energy: -0.8736063552782083 Energy: -2.6446523335098973 Energy: -2.6446779089352233 Energy: -0.8500887395584201 Energy: -0.4086807238321332 Energy: -1.642190171924936 Energy: -2.9775036288683467 Energy: -0.5778541342594762 Energy: -0.9656690234906611 Energy: -0.6737616298077536 Energy: -0.5011089155784114 Energy: -0.9790406162693066 Energy: -3.161240162465316 Energy: -0.5552324696002037 Energy: -1.9344050131025363 Energy: -2.635116938342088 Energy: -2.9420041893186273 Energy: -2.243053993994101 Energy: -3.0234367135058706 Energy: -2.5955274224856097 Energy: -1.8618738316538894 Energy: -2.9776818283738793 Energy: -2.259360359231627 Energy: -2.3264341622420988 Energy: -2.392313012934756 Energy: -0.3823540884827103 Energy: -2.573503521086638 Energy: -2.3168579292482314 Energy: -0.3055474955127277 Energy: -2.839956414729898 Energy: -2.3155513809125368 Energy: -0.18586782613848624 Energy: -2.7319628300853145 Energy: -2.4690614324397586 Energy: -2.5408540783889064 Energy: -2.0797732621791547 Energy: -2.532483862801675 Energy: -2.5700924925600996 Energy: -2.0749472630398493 Energy: -2.5372053393079645 Energy: -2.517137193081358 Energy: -2.6079228151303377 Energy: -2.6100849977018066 Energy: -2.3768237969436425 Energy: -1.841133405105253 Energy: -0.3524155074551208 Energy: -1.849257237390783 Energy: -2.455766456914955 Energy: -0.30131162825892976 Energy: -2.6017198599914395 Energy: -2.611404807744304 Energy: -0.3228173293544274 Energy: -1.6674399397771151 Energy: -2.6903854978073234 Energy: -2.0691235326563002 Energy: -1.0030239618752765 Energy: -2.5775742438988756 Energy: -2.032204954718329 Energy: -0.7671925914255743 Energy: -2.295374064131993 Energy: -2.0730481246914283 Energy: -0.7958024480909315 Energy: -2.6559042222908187 Energy: -2.159582196017306 Energy: -1.4845589850695193 Energy: -2.7207369106154764 Energy: -1.243113875071972 Energy: -1.3860654295571873 Energy: -2.5189355537983946 Energy: -2.1945878672427073 Energy: -1.5468345758985402 Energy: -2.7512562472283473 Energy: -2.261270630741102 Energy: -2.5127648770898094 Energy: -3.3783822448515513 Energy: -0.7114330275109709 Energy: -0.906812716818306 Energy: -3.3585289706859416 Energy: -0.6671995950093312 Energy: -0.9639656380629447 Energy: -3.1659034294125057 Energy: -0.6074783146666137 Energy: -0.915436349213198 Energy: -3.3507008034498633 Energy: -0.5843547677030484 Energy: -1.9200369186099955 Energy: -2.0659992482536267 Energy: -0.694054140024358 Energy: -2.8733786644848114 Energy: -2.3221210011986613 Energy: -0.7376421284693563 Energy: -3.18880402152521 Energy: -2.3299556109036677 Energy: -0.5360014929338223 Energy: -2.723101448305609 Energy: -2.7797817390629245 Energy: -1.9123201568260941 Energy: -2.6552902352877656 Energy: -2.5054877309040644 Energy: -1.9878603497511327 Energy: -2.9823853104020794 Energy: -2.8177740208114423 Energy: -2.0209019911737265 Energy: -1.6743631537066803 Energy: -0.8200131489878884 Energy: -2.953970661600935 Energy: -0.6434467820577667 Energy: -0.8570750072025024 Energy: -2.8209376640942136 Energy: -0.4579484971556547 Energy: -1.159498274192628 Energy: -2.1355648489010504 Energy: -0.6600870862300675 Energy: -0.8434957312146824 Energy: -1.9245109160429115 Energy: -2.8012509624401756 Energy: -1.9482914308985169 Energy: -2.131192131429953 Energy: -3.0206864658700625 Energy: -1.950232819872224 Energy: -2.2000574691643893 Energy: -2.7277267943616645 Energy: -1.9472938834680769 Energy: -2.1690295876906456 Energy: -1.6271211640915577 Energy: -2.1355379529683693 Energy: -0.9737225027747466 Energy: -1.7070456987411362 Energy: -2.562989882569664 Energy: -0.582476225820591 Energy: -2.2135754200224937 Energy: -2.0994850401889433 Energy: -2.7291859717156868 Energy: -2.519543936820106 Energy: -3.243796640854928 Energy: -1.5936330843620288 Energy: -2.3061495505166865 Energy: -1.3629413213088644 Energy: -1.846778998570165 Energy: -0.25344894825308867 Energy: -2.842626703347519 Energy: -2.5766080199740355 Energy: -0.23159827915931974 Energy: -3.716521972915718 Energy: -2.442702217138947 Energy: -2.814421279458675 Energy: -2.4974645007943312 Energy: -2.4915789102353285 Energy: -2.5148599029522636 Energy: -2.4125948273363758 Energy: -2.5801637698291806 Energy: -2.8235286068505356 Energy: -2.495030089028926 Energy: -2.252381146244841 Energy: -2.374033953272149 Energy: -0.3561407798762414 Energy: -2.670848781969977 Energy: -2.429880505562999 Energy: -2.579283433723937 Energy: -2.537830566302264 Energy: -2.368338849785323 Energy: -0.36636954060342747 Energy: -2.4422001433885776 Energy: -2.5494550716177704 Energy: -1.297005450285668 Energy: -2.790083965316942 Energy: -2.4932193917320906 Energy: -2.6572507376261956 Energy: -2.9772055575072653 Energy: -2.4584101019430653 Energy: -2.6866403688689156 Energy: -2.799984397928949 Energy: -1.9414240134168668 Energy: -1.4790714213727258 Energy: -2.5707495878643822 Energy: -1.131701790513074 Energy: -3.6694718471398686 Energy: -2.5002507593208554 Energy: -0.5190997229527342 Energy: -3.70410038258606 Energy: -2.5653511889205944 Energy: -0.5761877800787999 Energy: -3.4413756455137423 Energy: -2.757479174705505 Energy: -0.7708132275764068 Energy: -2.6540401797251754 Energy: -2.5590878998733317 Energy: -0.7402303832129626 Energy: -2.0383942969896482 Energy: -2.8588367994007498 Energy: -0.7354139017889118 Energy: -2.839209975376914 Energy: -3.0012336831401405 Energy: -0.7416807313894244 Energy: -0.9079763011639236 Energy: -2.777375437997637 Energy: -3.077747537057322 Energy: -2.2324770740981497 Energy: -2.784954888310333 Energy: -3.5197928181121823 Energy: -2.3228160880751125 Energy: -2.4410677769284614 Energy: -3.0570669502959165 Energy: -0.9185414804687009 Energy: -2.1726991028777998 Energy: -0.6324992091551107 Energy: 0.029998770725299054 Energy: -2.016626292979503 Energy: -0.5529421063047538 Energy: 0.02977236126247031 Energy: -1.8441206393345546 Energy: -0.5447832443212623 Energy: 0.029107765835960264 Energy: -1.8425308596287042 Energy: -0.8857388358393488 Energy: -3.0313234931918482 Energy: -1.182308441851555 Energy: -3.3288849403478764 Energy: -3.0487476812262586 Energy: -1.1122989224445017 Energy: -3.204026043092379 Energy: -3.0190201649610855 Energy: -1.0628194292943636 Energy: -3.4292226352725286 Energy: -2.099342257493087 Energy: -0.8462984694022292 Energy: -2.3759018303373898 Energy: -2.5410370433434775 Energy: -0.8503578743590927 Energy: -2.312480573380735 Energy: -2.5380357438929626 Energy: -0.8776814984060293 Energy: -2.440408844543533 Energy: -2.312858083500035 minimum gb energy = -3.716521972915718 eV minimum distance = 2.26104778743291 Angstroms sigma value = 293 ======================================== theta = 91.16938280561406 ======================================== Energy: 0.019358837111667963 Energy: 0.05960736445950167 Energy: -0.3173464051556906 Energy: 0.7418380356856507 Energy: 0.13345945449590024 Energy: -0.34335344719420835 Energy: 0.062034986154587496 Energy: 0.13435504478605942 Energy: -0.3167563332066579 Energy: 0.7418380357257168 Energy: -0.3486796827367869 Energy: -0.581112980572472 Energy: -0.2996190035386616 Energy: -0.300696764389828 Energy: -0.5753899043446766 Energy: -0.30313000144664043 Energy: -0.3019768787860475 Energy: -0.579746428854914 Energy: -0.30145973675764187 Energy: -0.2987490307629006 Energy: -0.5242128385767002 Energy: -0.07926786350446724 Energy: -0.7079582686914467 Energy: -0.5255927384402491 Energy: -0.4930697487572427 Energy: -0.7467839738969927 Energy: -0.4983037699288792 Energy: -0.06908113699699207 Energy: -0.6384705719541817 Energy: -0.4881001644308319 Energy: -0.23929181872407423 Energy: -0.18643827200060617 Energy: -0.10844091690495868 Energy: -0.2544741548684123 Energy: -0.46323354956808405 Energy: -0.10892724324467816 Energy: -0.2389392939076439 Energy: -0.3497442253549904 Energy: -0.1085092229109658 Energy: -0.25605859823953353 Energy: -0.31118118754267315 Energy: 0.013355800176162046 Energy: -0.5684364364880549 Energy: -0.24935342886026488 Energy: 0.03252466950508397 Energy: -0.5684337019638109 Energy: -0.3200680573587347 Energy: 0.03284378799195768 Energy: -0.5684373558625903 Energy: -0.3048679152735674 Energy: 0.16985684195249615 Energy: -0.18921248606161722 Energy: -0.34662659105354826 Energy: 0.1707300217726365 Energy: -0.2562991843603452 Energy: -0.34067913608600114 Energy: 0.17031092100835568 Energy: -0.41288932070678486 Energy: -0.268445145171272 Energy: 0.1707914082083168 Energy: -0.3136065217700455 Energy: -0.34909631460932455 Energy: 0.050453698424470096 Energy: -0.3049384611787074 Energy: -0.3503692006848669 Energy: 0.049785942844727704 Energy: -0.36182844854404067 Energy: -0.3245849723652796 Energy: 0.1645977141310794 Energy: -0.24645567520803277 Energy: -0.3775406198100087 Energy: -0.46867644649031026 Energy: -0.6000655513035613 Energy: -0.12662157749094874 Energy: -0.46049066296434693 Energy: -0.5842079153769272 Energy: -0.4253320502916085 Energy: -0.6499572821840945 Energy: -0.5761663159075705 Energy: -0.33383628774738083 Energy: -0.37981340649102324 Energy: -0.5484270488193227 Energy: 0.07415128115613419 Energy: -0.3337311815411369 Energy: -0.5853599125768499 Energy: 0.03855338958128407 Energy: -0.6465824840036046 Energy: -0.6628138929017974 Energy: 0.13090054979259305 Energy: -0.17772524245354948 Energy: -0.04196045393210144 Energy: -0.7696783573797183 Energy: -0.2580306470670011 Energy: -0.042597815891962404 Energy: -0.8206871029279817 Energy: -0.2580341084128605 Energy: -0.041630725141956315 Energy: -0.7867524045097082 Energy: -0.2580241893534429 Energy: -0.042086831263844465 Energy: -0.38266529462424836 Energy: -0.905597182448965 Energy: -0.2384852424399094 Energy: -0.5261402341371915 Energy: -0.9816514913113056 Energy: -0.7222858940430249 Energy: -0.37389400185938754 Energy: -0.9194278788823924 Energy: -0.2658001328638166 Energy: -0.3826660917832558 Energy: -0.773945032915156 Energy: -0.23639237632482452 Energy: -0.4650899866136409 Energy: -0.7739308223845239 Energy: -0.2815348077797754 Energy: -0.4580912083569917 Energy: -0.7739644339223126 Energy: -0.3950687942647861 Energy: -0.4502782062946567 Energy: -0.77396125778313 Energy: -0.5214843161376327 Energy: -1.186702473550265 Energy: -0.2652105744074922 Energy: -0.521490695351873 Energy: -0.86424401664498 Energy: -0.2522974646038622 Energy: -0.5214895818244016 Energy: -0.8879811054439815 Energy: -0.2623704817989486 Energy: -0.5214906816314043 Energy: -0.6251258254308389 Energy: -0.14189937462981514 Energy: -0.2603932993612292 Energy: -0.5560130277826606 Energy: -0.1206299549887635 Energy: -0.2597550822438331 Energy: -0.6122799042497318 Energy: -0.13371536286823654 Energy: -0.26143140489583744 Energy: -0.5879057185305387 Energy: 0.7418380356192978 Energy: -0.12633653668909864 Energy: -0.3173318550468355 Energy: 0.7418380356419859 Energy: 0.13083809446778927 Energy: -0.31667747109545147 Energy: 0.7418380356653762 Energy: 0.12148934826595498 Energy: -0.31563944254361254 Energy: 0.7418380356243884 Energy: -0.29950362519574775 Energy: -0.5556605726335548 Energy: -0.1878025897224593 Energy: -0.30201463344137425 Energy: -0.5719795386415536 Energy: -0.2993589772490879 Energy: -0.3021898163678622 Energy: -0.5761369029537317 Energy: -0.30175490321747966 Energy: -0.29797042594744844 Energy: -0.5000411215140333 Energy: -0.07069130011424861 Energy: -0.6433850114112787 Energy: -0.4906444585439223 Energy: -0.05898762714576689 Energy: -0.7435809156948172 Energy: -0.495289705636894 Energy: -0.04372125185212327 Energy: -0.6431030696425715 Energy: -0.4913656052494024 Energy: -0.24147680835748145 Energy: -0.14751669808496143 Energy: -0.11051362892607786 Energy: -0.24310980080290903 Energy: -0.15700577135441568 Energy: -0.11175458502306317 Energy: -0.24246216210859123 Energy: -0.5218551539063938 Energy: -0.10895252619470579 Energy: -0.24227989077718917 Energy: -0.35738104387045033 Energy: 0.03370525419951732 Energy: -0.5685636355653857 Energy: -0.31976341090409055 Energy: 0.0026500694270549185 Energy: -0.5685620650485127 Energy: -0.2928561274264627 Energy: 0.011949332527654717 Energy: -0.5685622119133755 Energy: -0.3490003766470015 Energy: 0.16945066138106313 Energy: -0.4473749450516249 Energy: -0.2888109907150928 Energy: 0.1705115332172876 Energy: -0.44175923818363944 Energy: -0.2955045907010434 Energy: 0.16988457683137356 Energy: -0.18406867307313174 Energy: -0.41741055540477656 Energy: 0.17045978760613617 Energy: -0.26018734799037574 Energy: -0.10783954589255616 Energy: 0.021218742587303382 Energy: -0.24847339845634733 Energy: 0.001699892878072647 Energy: 0.16251208845892343 Energy: -0.24809046996161174 Energy: -0.005317961160042596 Energy: 0.07301963941288486 Energy: -0.24572336496306355 Energy: -0.007557667241464099 Energy: -0.5674103497023857 Energy: -0.5856417257349668 Energy: -0.12295407243190203 Energy: -0.45689176853132485 Energy: -0.6002582742400097 Energy: -0.32706624532834494 Energy: -0.4493930068024301 Energy: -0.6005078638678818 Energy: -0.13278459033260726 Energy: -0.6502065113697244 Energy: -0.6269158392569016 Energy: 0.08845327701741616 Energy: -0.3811631681315633 Energy: -0.6108875408755914 Energy: 0.07769256076913074 Energy: -0.17822308825848696 Energy: -0.6094186558588268 Energy: 0.08963132038395495 Energy: -0.38434523239921214 Energy: -0.04147214006114953 Energy: -0.7590081519620087 Energy: -0.2580124832890246 Energy: -0.04205463962197701 Energy: -0.767300723162432 Energy: -0.2580137219760803 Energy: -0.041315872671644174 Energy: -0.7719403315873292 Energy: -0.2580119471541988 Energy: -0.04135120919076347 Energy: -0.38178884819282505 Energy: -0.9169022023065868 Energy: 0.04866810434603443 Energy: -0.5286227694038778 Energy: -0.906863773124395 Energy: -0.2747800125153287 Energy: -0.5318516833421628 Energy: -0.9816465013365693 Energy: 0.05594476784053794 Energy: -0.509502896758645 Energy: -0.7739496659786129 Energy: -0.21622327592444496 Energy: -0.4608611090917769 Energy: -0.7739195473665552 Energy: -0.24568077454455367 Energy: -0.14932512858430078 Energy: -0.7739306339042293 Energy: -0.5304436806154756 Energy: -0.46165609473549574 Energy: -0.773938688619011 Energy: -0.521488924559698 Energy: -0.8664815562630571 Energy: -0.23128082752656967 Energy: -0.5214882702962315 Energy: -1.1692453032054444 Energy: -0.2292960156884136 Energy: -0.521491310458342 Energy: -0.8839783738318027 Energy: -0.23094285535558645 Energy: -0.5214939157599868 Energy: -0.17197199646070185 Energy: -0.12290944830615493 Energy: -0.26108871506823794 Energy: -0.6163172140971961 Energy: -0.137498560338561 Energy: -0.25778490435955453 Energy: -0.16644072496420056 Energy: -0.13525899510921485 Energy: -0.26025261419513185 Energy: -0.61093874683469 Energy: 0.06196953936943063 Energy: -0.07492587761228238 Energy: -0.317352151919347 Energy: 0.741838035604114 Energy: 0.1183949815708472 Energy: -0.3433462621861827 Energy: 0.060458956424205096 Energy: 0.13069674400851372 Energy: -0.3166678291686405 Energy: 0.7418380356373782 Energy: -0.30244856432819944 Energy: -0.5821941559980289 Energy: -0.2977190221708655 Energy: -0.3029305047323311 Energy: -0.15380462577374696 Energy: -0.19537195925189074 Energy: -0.30342721538004314 Energy: -0.5751386090370857 Energy: -0.18791185378069714 Energy: -0.2975509012495935 Energy: -0.5341992714584091 Energy: -0.07662698319070634 Energy: -0.6378056565872628 Energy: -0.4962748588384695 Energy: -0.3984995607161461 Energy: -0.6410107501517663 Energy: -0.49281452380706775 Energy: -0.10092401747479836 Energy: -0.6553884103641827 Energy: -0.5232716459157526 Energy: -0.23747912585011935 Energy: -0.19267088150974573 Energy: -0.15398018365395783 Energy: -0.2414953194531782 Energy: -0.44101117029375103 Energy: -0.10852309112605693 Energy: -0.2407387033925147 Energy: -0.36133858775518335 Energy: -0.19390756047365476 Energy: -0.24446556583760543 Energy: -0.314004843141753 Energy: 0.02789270245665325 Energy: -0.5685506138055579 Energy: -0.32795451089179917 Energy: 0.010298420004547778 Energy: -0.568546399432923 Energy: -0.37185052015841097 Energy: 0.01950103584459069 Energy: -0.5685460241816216 Energy: -0.2839408262900307 Energy: 0.17034952708009338 Energy: -0.18689747887545724 Energy: -0.2717950612466696 Energy: 0.17090119794536615 Energy: -0.264118944326633 Energy: -0.30755580328923826 Energy: 0.17079940622753534 Energy: -0.399005564004218 Energy: -0.27705019617360244 Energy: 0.17135092948169522 Energy: -0.2916562402770989 Energy: -0.33837577234652944 Energy: 0.03259244152702771 Energy: -0.3666613523580802 Energy: 0.020958991780950308 Energy: 0.06564152578335784 Energy: -0.3211333341236532 Energy: 0.020753665174063875 Energy: 0.15684766481017434 Energy: -0.2548270497789659 Energy: -0.11887513521866967 Energy: -0.6004444790307323 Energy: -0.573385603279618 Energy: -0.11922023491514067 Energy: -0.4658011211716249 Energy: -0.5908080911468632 Energy: -0.15850866274726094 Energy: -0.49181002710005084 Energy: -0.602096864002967 Energy: -0.35567567911340603 Energy: -0.17775667334068568 Energy: -0.22562420490598323 Energy: 0.10750351503958679 Energy: -0.20717831394752487 Energy: -0.5795918346357455 Energy: 0.1305714365658825 Energy: -0.1777821056294137 Energy: -0.6195004328052068 Energy: 0.07497027654442645 Energy: -0.17796691165970158 Energy: -0.04142290541971205 Energy: -0.7715389496116577 Energy: -0.2580110648358387 Energy: -0.04176027413200269 Energy: -0.7745498627783844 Energy: -0.2580133036211038 Energy: -0.040864393410055995 Energy: -0.7785430830124864 Energy: -0.25801229265695824 Energy: -0.04116412148766475 Energy: -0.39312097836371357 Energy: -0.9754430376224335 Energy: -0.22461369657960267 Energy: -0.4003448790927967 Energy: -0.9967545859293634 Energy: -0.6476459941279646 Energy: -0.46348395777284485 Energy: -0.9437097879530156 Energy: 0.1855210534238361 Energy: -0.5276832938930893 Energy: -0.773937999161418 Energy: -0.23672599579606002 Energy: -0.45153241098028424 Energy: -0.77393280733313 Energy: -0.23670196229387783 Energy: -0.13875720636663755 Energy: -0.7739665771843237 Energy: -0.24511303890833955 Energy: -0.45876282438028126 Energy: -0.7739573366295408 minimum gb energy = -1.186702473550265 eV minimum distance = 2.23772857228572 Angstroms sigma value = 293 ======================================== theta = 101.5369590328155 ======================================== Energy: 0.8773924917177167 Energy: 0.8777173279482336 Energy: 0.878913617919627 Energy: 0.8773924917155356 Energy: 0.8777173279456163 Energy: 0.8789185220809083 Energy: 0.8773924917116095 Energy: 0.8777173279421263 Energy: 0.8789101253332727 Energy: 0.877392491712482 Energy: 1.05572303089571 Energy: 1.2382160316952515 Energy: 1.053549214396452 Energy: 1.0557230308878975 Energy: 1.2382160316974327 Energy: 1.0535496228712529 Energy: 1.0557230308940049 Energy: 1.2382160316952515 Energy: 1.0535497337471202 Energy: 1.0557230308935688 Energy: 1.0557759607251465 Energy: 1.0557271324423467 Energy: 0.8123421441344209 Energy: 1.055782413915855 Energy: 1.0557270725678596 Energy: 0.8123422385919405 Energy: 1.0557756965638052 Energy: 1.0557270874592177 Energy: 0.8123423122292401 Energy: 1.0557837869148692 Energy: 0.8123470345319777 Energy: 1.0560561025716948 Energy: 1.0576803827401227 Energy: 0.8123470978498847 Energy: 1.0560561025839093 Energy: 1.0576803827418675 Energy: 0.812347183020546 Energy: 1.0560561025773658 Energy: 1.0576803827383776 Energy: 0.8123472709287158 Energy: 1.0538859368388478 Energy: 1.0536352873335137 Energy: 1.0556555612548857 Energy: 1.0538859368528075 Energy: 1.0536352824873532 Energy: 1.0556555612522682 Energy: 1.0538859368506261 Energy: 1.0536352832866194 Energy: 1.055655561250087 Energy: 1.0538859368423374 Energy: 0.8777173279425626 Energy: 0.8789157846702913 Energy: 0.8773924917133544 Energy: 0.877717327954341 Energy: 0.8789128694833998 Energy: 0.8773924917194617 Energy: 0.877717327954341 Energy: 0.8789209999073053 Energy: 0.8773924917116095 Energy: 0.8777173279547772 Energy: 1.2382160316952515 Energy: 1.0535502218613708 Energy: 1.05572303089226 Energy: 1.238216031694379 Energy: 1.0535492215384108 Energy: 1.0557230308861525 Energy: 1.2382160316956876 Energy: 1.0535498429058388 Energy: 1.0557230308900787 Energy: 1.2382160316935065 Energy: 1.0557270786615798 Energy: 0.8123421641239658 Energy: 1.0557792505922061 Energy: 1.0557270684228512 Energy: 0.8123422596179856 Energy: 1.0557784404226447 Energy: 1.0557271020692824 Energy: 0.8123423225155184 Energy: 1.05577468574089 Energy: 1.055727058711732 Energy: 1.0560561025804196 Energy: 1.0576803827453574 Energy: 0.8123471257540839 Energy: 1.0560561025695137 Energy: 1.057680382738814 Energy: 0.8123471916877889 Energy: 1.0560561025738762 Energy: 1.0576803827440486 Energy: 0.8123472736365203 Energy: 1.0560561025782382 Energy: 1.0536352852204596 Energy: 1.0556555612531409 Energy: 1.05388593685368 Energy: 1.0536352856482099 Energy: 1.0556555612570668 Energy: 1.0538859368436462 Energy: 1.053635279325148 Energy: 1.0556555612531409 Energy: 1.0538859368471363 Energy: 1.053635284411596 Energy: 0.8789139400621457 Energy: 0.8773924917150994 Energy: 0.8777173279587034 Energy: 0.8789142819618141 Energy: 0.8773924917129182 Energy: 0.8777173279390728 Energy: 0.8789129622612869 Energy: 0.8773924917099041 Energy: 0.8777173279608845 Energy: 0.8789169281922039 Energy: 1.0535482651041002 Energy: 1.0557230308896426 Energy: 1.238216031698305 Energy: 1.0535483046711442 Energy: 1.0557230308952736 Energy: 1.238216031696124 Energy: 1.053549158200001 Energy: 1.0557230308892063 Energy: 1.23821603169656 Energy: 1.0535495032775393 Energy: 0.8123421910230743 Energy: 1.0557815022039223 Energy: 1.055727067991611 Energy: 0.8123422701802434 Energy: 1.0557805042661097 Energy: 1.0557270957004155 Energy: 0.8123423378415673 Energy: 1.055784319572323 Energy: 1.0557270560344245 Energy: 0.8123423841271821 Energy: 1.0576803827383776 Energy: 0.8123471351538486 Energy: 1.0560561025721311 Energy: 1.05768038273925 Energy: 0.812347222182524 Energy: 1.0560561025826005 Energy: 1.0576803827405588 Energy: 0.8123472905955642 Energy: 1.0560561025764934 Energy: 1.0576803827401227 Energy: 1.0556555612561942 Energy: 1.0538859368453912 Energy: 1.053635271389158 Energy: 1.055655561250087 Energy: 1.0538859368349216 Energy: 1.0536352810536393 Energy: 1.055655561257503 Energy: 1.0538859368261966 Energy: 1.0536352738514798 Energy: 1.0556555612496508 Energy: 0.8773924917155356 Energy: 0.8777173279386365 Energy: 0.8789110963785601 Energy: 0.8773924917159719 Energy: 0.8777173279491061 Energy: 0.8789167107664364 Energy: 0.8773924917155356 Energy: 0.8777173279504148 Energy: 0.878909164082862 Energy: 0.8773924917225154 Energy: 1.05572303088877 Energy: 1.2382160316956876 Energy: 1.05354880890373 Energy: 1.055723030883535 Energy: 1.2382160316969963 Energy: 1.0535491581751746 Energy: 1.055723030883535 Energy: 1.238216031696124 Energy: 1.0535492976402134 Energy: 1.055723030890515 Energy: 1.055776377993223 Energy: 1.0557270925177467 Energy: 0.8123422757738372 Energy: 1.055778610467445 Energy: 1.0557270831777068 Energy: 0.8123423388422958 Energy: 1.0557734647593267 Energy: 1.0557270945422845 Energy: 0.8123423815954985 Energy: 1.055781252436391 Energy: 0.8123471257279097 Energy: 1.0560561025756208 Energy: 1.05768038274274 Energy: 0.8123472011992303 Energy: 1.0560561025786745 Energy: 1.0576803827405588 Energy: 0.8123472777043939 Energy: 1.0560561025751847 Energy: 1.0576803827440486 Energy: 0.8123473740625997 Energy: 1.0538859368349216 Energy: 1.0536352920048622 Energy: 1.0556555612487786 Energy: 1.0538859368296867 Energy: 1.0536352829857345 Energy: 1.0556555612653158 Energy: 1.0538859368475724 Energy: 1.0536352805578357 Energy: 1.055655561255758 Energy: 1.0538859368427738 Energy: 0.877717327954341 Energy: 0.8789270489208646 Energy: 0.8773924917159719 Energy: 0.8777173279595758 Energy: 0.8789149983745719 Energy: 0.8773924917120457 Energy: 0.877717327961757 Energy: 0.8789247218238682 Energy: 0.8773924917155356 Energy: 0.8777173279421263 Energy: 1.2382160316969963 Energy: 1.053549424500174 Energy: 1.05572303088877 Energy: 1.238216031696124 Energy: 1.0535486216408796 Energy: 1.0557230308931325 Energy: 1.2382160316969963 Energy: 1.053549856662147 Energy: 1.05572303089571 Energy: 1.2382160316952515 minimum gb energy = 0.8123421441344209 eV minimum distance = 2.34181767672108 Angstroms sigma value = 15 ======================================== theta = 110.02717248395858 ======================================== Energy: -0.5188915043704599 Energy: -0.5020768417951579 Energy: -0.4928271677745503 Energy: -0.5646831219219459 Energy: -0.49166830306418163 Energy: -0.7369143829228672 Energy: -0.7912385267725192 Energy: -0.5345432576206983 Energy: -0.6689912125739659 Energy: -0.5459761643451092 Energy: -0.4408283329817803 Energy: -0.3988618883305936 Energy: -0.41999284334537756 Energy: -0.3716626120873276 Energy: -0.40171657468761485 Energy: -0.3845719012375588 Energy: -0.32809954330384233 Energy: -0.409161704491079 Energy: -0.37813083963976263 Energy: -0.34083076565601006 Energy: -0.24223518696912671 Energy: -0.7397763630256257 Energy: -0.3173785741290724 Energy: -0.23776377566843274 Energy: -0.7536402164630573 Energy: -0.2772705222685978 Energy: -0.2464168213741881 Energy: -0.6896771353840678 Energy: -0.26381551418423005 Energy: -0.37270142587371197 Energy: -0.47517816614821523 Energy: -0.5054830930758836 Energy: -0.2919338826633953 Energy: -0.4804556332796808 Energy: -0.48514207952714516 Energy: -0.28941323264062907 Energy: -0.47432830205665777 Energy: -0.5996074733751865 Energy: -0.2906289000631827 Energy: -0.6579158295851915 Energy: -0.5302487965278726 Energy: -0.913090636204833 Energy: -0.8155628672766985 Energy: -0.5266233768189819 Energy: -0.9127520082320744 Energy: -0.7291623026014024 Energy: -0.5265358596600919 Energy: -0.9520660271435619 Energy: -0.7308359043670973 Energy: -0.5262626205183946 Energy: -0.48890260662313617 Energy: -0.22366111708529215 Energy: -0.42793606525556327 Energy: -0.4816189757358414 Energy: -0.2237624152317086 Energy: -0.42794270228371223 Energy: -0.5133364299762536 Energy: -0.22365138807086565 Energy: -0.4279367043843552 Energy: -0.4841659855625439 Energy: -0.3174089482148082 Energy: -0.9344423670252114 Energy: -0.6171442314009158 Energy: -0.45311713903178047 Energy: -0.9899716229898038 Energy: -0.5431072155887745 Energy: -0.3174065324834297 Energy: -1.0573281305901725 Energy: -0.5808943391804605 Energy: -0.4531171683246773 Energy: -0.41284537494520407 Energy: -1.1272815891942642 Energy: -0.8253554440421648 Energy: -0.4121130164221875 Energy: -1.163885202532924 Energy: -0.8026108373814355 Energy: -0.4128279781562126 Energy: -1.3004821034926535 Energy: -0.8555775403423567 Energy: -0.4120850290635702 Energy: -1.0171314667857427 Energy: -0.3714458987658078 Energy: -0.4831690196064012 Energy: -0.27743347539125734 Energy: -0.3714452540116901 Energy: -0.5698635453005703 Energy: -1.0204995205256557 Energy: -0.3714440566139388 Energy: -0.5559948550596299 Energy: -0.20286342984839353 Energy: -0.7969543056335243 Energy: -0.931777973653084 Energy: -0.7330357858001155 Energy: -0.7668269796971081 Energy: -0.8482876536066926 Energy: -0.746159607474742 Energy: -0.7536320576924389 Energy: -0.7752431672082737 Energy: -0.7462900695305645 Energy: -0.7622888005239787 Energy: -0.23524243107628012 Energy: -0.490331578753581 Energy: -0.41310560940302543 Energy: -0.23526620405221543 Energy: -0.4911611772078376 Energy: -0.5200881936986077 Energy: -0.23476814319046424 Energy: -0.5769180504036813 Energy: -0.4107903185569617 Energy: -0.2349154441339822 Energy: -0.34825865505407033 Energy: -0.5167653420947298 Energy: -0.8851742419070201 Energy: -0.3484347285759937 Energy: -0.45913685616955907 Energy: -0.730108711894927 Energy: -0.3380445984942369 Energy: -0.5104726315830957 Energy: -0.7502269329843269 Energy: -0.33896463182455067 Energy: -0.69992154094991 Energy: -0.4991820663998505 Energy: -0.4821275330318184 Energy: -0.7028113058147452 Energy: -0.4178792543273898 Energy: -0.4801657536166171 Energy: -0.6999756480688563 Energy: -0.4861540535618794 Energy: -0.47881896018560494 Energy: -0.6999230607494383 Energy: -0.7454938693227704 Energy: -0.9667254026285189 Energy: -0.8235132836585299 Energy: -0.7925190133790314 Energy: -0.9963595677117177 Energy: -0.8218436468629344 Energy: -0.5206588310724786 Energy: -1.0068195923095296 Energy: -0.8980726957953404 Energy: -0.7697565485226286 Energy: -0.6091019190610271 Energy: -0.8770554533086329 Energy: -0.11606009075712237 Energy: -0.6210285993750485 Energy: -0.8786725923732821 Energy: -0.24465620481617786 Energy: -0.6284057363053999 Energy: -0.3370185383903133 Energy: -0.17328117826410683 Energy: -0.6228834963159353 Energy: -0.4218896081635692 Energy: -0.438494124452189 Energy: -0.2980783947663411 Energy: -0.4218906015684792 Energy: -0.475953063148448 Energy: -0.6221554992239018 Energy: -0.4218879504146665 Energy: -0.4817708017889845 Energy: -0.2885900315726256 Energy: -0.4218900852307036 Energy: -0.37610650753042885 Energy: -0.6456817570687802 Energy: -0.8701233990873938 Energy: -0.37801745216983496 Energy: -0.6245111379975631 Energy: -0.8398271322864024 Energy: -0.3762419378421099 Energy: -0.6033506238722373 Energy: -0.9341732939576418 Energy: -0.4139269992565819 Energy: -0.7606473901609347 Energy: -0.5698003480488792 Energy: -0.5572506688634136 Energy: -0.7606474216280633 Energy: -0.7617467678581296 Energy: -0.5865778758909055 Energy: -0.7606474428723508 Energy: -0.5642607501694822 Energy: -0.4080105559794928 Energy: -0.76064784497571 Energy: -0.6422166426427026 Energy: -0.762706473094913 Energy: -0.42200313549525187 Energy: -0.6105933671127078 Energy: -0.7623916218852432 Energy: -0.42197417980857527 Energy: -0.6062292014491018 Energy: -0.7642016637078672 Energy: -0.42200990905759916 Energy: -0.6261049086613495 Energy: -0.3911279365553822 Energy: -0.4318793440362187 Energy: -0.5308204512897189 Energy: -0.49370584515114757 Energy: -0.6089731801550444 Energy: -0.5001788197812405 Energy: -0.5090913750361359 Energy: -0.24197548464540258 Energy: -0.538783921766287 Energy: -0.5223476815184468 Energy: -0.36772608191121176 Energy: -0.5431790047753664 Energy: -0.3931712216336618 Energy: -0.36784148056117477 Energy: -0.46917582641858835 Energy: -0.3799550610384685 Energy: -0.45765573734567877 Energy: -0.4714559830825446 Energy: -0.3856002897175496 Energy: -0.38327818951630493 Energy: -0.358520258932125 Energy: -0.3916399400972879 Energy: -0.42334665985900405 Energy: -0.3583369303413651 Energy: -0.3962693955406012 Energy: -0.42333908297742096 Energy: -0.3547241083390631 Energy: -0.4043883537868897 Energy: -0.4233419982041428 Energy: -0.3597202310325677 Energy: -0.39980844303163343 Energy: -0.8851833275445017 Energy: -0.2430935743994729 Energy: -0.43988122312433436 Energy: -0.7758554896768474 Energy: -0.2766630340907962 Energy: -0.33218316758011285 Energy: -0.8627225103460446 Energy: -0.27483691258444565 Energy: -0.43987851023999636 Energy: -0.3035086608121674 Energy: -0.3087230598598255 Energy: -0.36200948211621564 Energy: -0.3035078079736702 Energy: -0.329244868736569 Energy: -0.4006565625597933 Energy: -0.30352215418181594 Energy: -0.31728475956756835 Energy: -0.4153398687089634 Energy: -0.30352945777169354 Energy: -0.47048680924066316 Energy: -0.47962690626524773 Energy: -0.30518786061679964 Energy: -0.45788308477945566 Energy: -0.7233514420735553 Energy: -0.3054100559614392 Energy: -0.4645575779647929 Energy: -0.7074296323452642 Energy: -0.30530616648438835 Energy: -0.6071254704288239 Energy: -0.329059825228518 Energy: -0.451675497711404 Energy: -0.7174026832112445 Energy: -0.3435332263064542 Energy: -0.42570561154640196 Energy: -0.451711199026799 Energy: -0.32871783802613386 Energy: -0.6069182381558914 Energy: -0.6449990236086729 Energy: -0.35027709824525916 Energy: -0.22904370508656166 Energy: -0.48232304235662576 Energy: -0.3866057492786834 Energy: -0.2973669511008476 Energy: -0.48042688479928497 Energy: -0.3931062811638551 Energy: -0.23567851389619676 Energy: -0.48260877907533634 Energy: -0.4336386085869565 Energy: -0.31016433110607255 Energy: -0.48538010962032274 Energy: -0.3448303065890608 Energy: -0.5851282748768656 Energy: -0.48488669511072047 Energy: -0.36680483109764916 Energy: -0.5813889173482637 Energy: -0.4855406407480268 Energy: -0.39512324925190323 Energy: -0.7207114126057856 Energy: -0.4848482795584067 Energy: -1.0451802911609123 Energy: -0.774364263802702 Energy: -0.3877676987438775 Energy: -0.8439104986080516 Energy: -0.3159011182210791 Energy: -0.3877676995602076 Energy: -0.7170790352763061 Energy: -0.8462703040796383 Energy: -0.3877676999100378 Energy: -0.8439011802614941 Energy: -0.756908220092088 Energy: -0.6177898622069528 Energy: -0.6198225215538693 Energy: -0.7600704618289459 Energy: -0.6135751440892643 Energy: -0.6198412192382279 Energy: -0.7607134007140615 Energy: -0.614055245605902 Energy: -0.6238006163813083 Energy: -0.7712873941638521 Energy: -0.9793421272927929 Energy: -0.4737002837087977 Energy: -0.306959467840784 Energy: -0.9798420056664005 Energy: -0.5730438503732994 Energy: -0.32857573552194197 Energy: -1.0058568106646586 Energy: -0.5736220673409257 Energy: -0.31727517368632985 Energy: -0.9907394220513316 Energy: -0.7382370877716439 Energy: -0.3402142739337015 Energy: -0.5845227234225239 Energy: -0.7412422167397656 Energy: -0.34239713993551474 Energy: -0.3494868827151493 Energy: -0.6729927418486467 Energy: -0.3529824781265958 Energy: -0.5608702622930565 Energy: -0.6730466921477782 Energy: -0.3097442651845456 Energy: -0.6490365944069505 Energy: -1.200954484975537 Energy: -0.28880178008463486 Energy: -0.6994358492219725 Energy: -1.1613192683437792 Energy: -0.3114312248352531 Energy: -0.6197556574713219 Energy: -1.16982364639646 Energy: -0.2966227763623016 Energy: -0.31986096741470155 Energy: -0.287548700902906 Energy: -1.0434321386761858 Energy: -0.562409532356789 Energy: -0.5590272175907446 Energy: -0.29213436891815814 Energy: -0.3340667052823044 Energy: -0.5848371183357998 Energy: -1.0246836266505894 Energy: -0.38540837551356705 Energy: -0.583143039776391 Energy: -0.7949427997600862 Energy: -0.6482379660558558 Energy: -0.6017851033429094 Energy: -0.5612359903893301 Energy: -0.49592685290755567 Energy: -0.6236496975062447 Energy: -0.5890807064110063 Energy: -0.4685201239790797 Energy: -0.6014109430437683 Energy: -0.6235515714934067 Energy: -0.11350044004943831 Energy: -1.2678743858561305 Energy: -0.3775553023647874 Energy: -0.12706950805271122 Energy: -1.3078255975616662 Energy: -0.37238399143339496 Energy: -0.16804507019456041 Energy: -1.0877848090628868 Energy: -0.6270585964459694 Energy: -0.7341620270172021 Energy: -0.4180943778696247 Energy: -0.28062632023827727 Energy: -1.062554192120284 Energy: -0.3988655255586317 Energy: -0.35059849124756454 Energy: -1.0169751012725694 Energy: -0.5159761017067442 Energy: -0.2794684172363409 Energy: -1.0030749289212144 Energy: -1.1725758832718 Energy: -1.2295238579319057 Energy: -0.39410032474951506 Energy: -1.3745203868595188 Energy: -1.2324007180859693 Energy: -0.3941006779305894 Energy: -1.2295525944601564 Energy: -1.3186887907043392 Energy: -0.3940941064260159 Energy: -1.2979594723885084 Energy: -0.7205792611192519 Energy: -0.666123279896458 Energy: -1.0540415908071161 Energy: -0.707195350457418 Energy: -0.6686907289831592 Energy: -0.9904674376795596 Energy: -0.9337205614555918 Energy: -0.6584743079683409 Energy: -1.0783254946665657 Energy: -0.7587171070761848 Energy: -0.8295195808289632 Energy: -0.5319869483764473 Energy: -0.6157542354604497 Energy: -0.8762936758671008 Energy: -0.5319874302545549 Energy: -0.6289375187650373 Energy: -0.5822523668916223 Energy: -0.5319864412278064 Energy: -0.6694671052442978 Energy: -0.8322842344330251 Energy: -0.26849979516576844 Energy: -0.5134064694486759 Energy: -0.5004073653450389 Energy: -0.2856649248625379 Energy: -0.5273474837355646 Energy: -0.5291426348097404 Energy: -0.47603249407731896 Energy: -0.5199371626368741 Energy: -0.6117654268231622 Energy: -0.5075259605124147 Energy: -0.36559598013711303 Energy: -0.3261637091734131 Energy: -0.8062435434712228 Energy: -0.3590602298853567 Energy: -0.32616248028088474 Energy: -0.8149023522705799 Energy: -0.4801102264142857 Energy: -0.3261633074851041 Energy: -0.8118857838277129 Energy: -0.3830571133645535 Energy: -0.449661548410505 Energy: -0.6789646707454912 Energy: -0.7313713100539821 Energy: -0.38633544011050325 Energy: -0.5712112768455737 Energy: -0.7294459492671934 Energy: -0.23624883110112732 Energy: -0.6206314922602382 Energy: -0.5629123714948959 Energy: -0.4403107752731209 Energy: -0.903115206602458 Energy: -0.4064914147396099 Energy: -0.37404341638792454 Energy: -0.8414361081881416 Energy: -0.3663029560185236 Energy: -0.3788997572579408 Energy: -0.8263859353321532 Energy: -0.37056329572042085 Energy: -0.3793638358285503 Energy: -0.8268093107922933 Energy: -0.330412388713313 Energy: -0.7923022327579281 Energy: -0.5758277827733275 Energy: -0.33941295342169403 Energy: -0.4918708109596553 Energy: -0.6560089951191467 Energy: -0.6508204504343718 Energy: -0.8117317287784062 Energy: -0.741682565360919 Energy: -0.41629119324168307 Energy: -0.7575857469653151 Energy: -0.4078391583276497 Energy: -0.4931128978351634 Energy: -0.9254202259294516 Energy: -0.4067995338790128 Energy: -0.5016079521531478 Energy: -0.9245236799337175 Energy: -0.40769556305864246 Energy: -0.5117041308933823 Energy: -0.7479371377970349 Energy: -0.22933290825016875 Energy: -0.5571556411012931 Energy: -0.36184835351233346 Energy: -0.5418484995172994 Energy: -0.555998359128629 Energy: -0.40046503578162157 Energy: -0.3750352983954359 Energy: -0.5538469010503082 Energy: -0.18081218878699395 Energy: -0.22909627981292252 Energy: -0.8802004342137117 Energy: -0.6712484548463625 Energy: -0.3948478912313573 Energy: -0.8547620874487585 Energy: -0.6712534788299063 Energy: -0.394820413899264 Energy: -0.9237996387949033 Energy: -0.671273643752592 Energy: -0.3948357885688923 Energy: -0.8907703121117101 Energy: -0.29608212662485967 Energy: -0.5934590819538196 Energy: -0.8303607897295403 Energy: -0.39023185068943234 Energy: -0.6268874010935811 Energy: -0.5129396110927642 Energy: -0.3189832110427065 Energy: -0.5988863045624532 Energy: -0.48721683970571855 Energy: -0.36808453458256307 minimum gb energy = -1.3745203868595188 eV minimum distance = 2.24459440804479 Angstroms sigma value = 437 ======================================== theta = 117.03569178941231 ======================================== Energy: -0.2766232486329879 Energy: -0.19313775778450665 Energy: -0.3008906739948545 Energy: -0.2766232481324909 Energy: -0.2572134478406138 Energy: -0.30093535982034847 Energy: -0.2766232484162063 Energy: -0.1732037512615763 Energy: -0.3010013002720889 Energy: -0.27662324852780623 Energy: -0.05078464950555264 Energy: -0.5180608710540294 Energy: -0.45921081564881855 Energy: -0.10768761363573608 Energy: -0.41870948905470623 Energy: -0.45705122444561336 Energy: -0.10467308052743302 Energy: -0.5811864859744743 Energy: -0.449196783438005 Energy: 0.06179262628473551 Energy: -0.4130520542884099 Energy: -0.5292608587267659 Energy: -0.7218592285282698 Energy: -0.3811422469293693 Energy: -0.6129585394406265 Energy: -0.7207599199342996 Energy: -0.4089672927215701 Energy: -0.5483476438743778 Energy: -0.7211171280189459 Energy: -0.39801441182847025 Energy: -0.3185763843649456 Energy: -0.3218608878406691 Energy: 0.018663417790823027 Energy: -0.3639722354112993 Energy: -0.3261582117365015 Energy: -0.29981569372265165 Energy: -0.35765718854361767 Energy: -0.3679652441828482 Energy: -0.310843210478371 Energy: -0.3505715269114024 Energy: -0.4230355613745504 Energy: -0.5461705409054493 Energy: -0.25836211948214016 Energy: -0.5438339478194935 Energy: -0.5461703889062419 Energy: -0.26150919646774784 Energy: -0.45236651860768 Energy: -0.5461704309602363 Energy: -0.2588434161103279 Energy: -0.42709791284311105 Energy: -0.31436437883997453 Energy: 0.04710130491896937 Energy: -0.5428156653617562 Energy: -0.03019701680293037 Energy: 0.1584096341447835 Energy: -0.572672686391969 Energy: -0.2598719411147605 Energy: 0.09762458268475162 Energy: -0.5408470776949587 Energy: -0.04425829101418458 Energy: -0.37121975589845296 Energy: -0.4742738697062276 Energy: -0.4447068481327854 Energy: -0.3712197194583817 Energy: -0.47427426358786356 Energy: -0.6061421125564609 Energy: -0.3712197470793711 Energy: -0.4742742789966478 Energy: -0.3816111160848261 Energy: -0.37121974406931596 Energy: -0.4581181257501935 Energy: -0.4557737594336052 Energy: -0.479511551192658 Energy: -0.4114634499664749 Energy: -0.45408670894389647 Energy: -0.5097585696609983 Energy: -0.43158803747844426 Energy: -0.2787895006215538 Energy: -0.482079499831432 Energy: -0.4341935503537926 Energy: 0.4522596792003201 Energy: -0.4650352180863505 Energy: -0.434118622288756 Energy: 0.4044866377552214 Energy: -0.4526146290862236 Energy: -0.43520374707809434 Energy: 0.475550695160362 Energy: -0.45023199296558064 Energy: -0.43465368936281806 Energy: 0.4728654975762727 Energy: -0.37262803776473813 Energy: 0.1020137008021852 Energy: -0.3650939054757665 Energy: -0.3756305827975042 Energy: -0.03612491013878153 Energy: -0.3760371194987622 Energy: -0.31110420525870036 Energy: 0.048906602446836374 Energy: -0.3006199309047451 Energy: -0.13018159930996537 Energy: -0.3010990989355348 Energy: -0.5415191830066837 Energy: -0.560587364838886 Energy: -0.27951271944535494 Energy: -0.6413211129347908 Energy: -0.4709820834753313 Energy: -0.31619377105293706 Energy: -0.223471942107494 Energy: -0.4890646453411094 Energy: -0.28040975192182094 Energy: -0.12356288769694365 Energy: -0.5554024826236718 Energy: -0.17338619915524506 Energy: -0.41333801625271444 Energy: -0.5459735981115267 Energy: -0.14951370201096345 Energy: -0.37357985404187055 Energy: -0.5385801331937696 Energy: -0.1156471698622764 Energy: -0.39292114632661096 Energy: -0.38218277082156704 Energy: 0.9195936491474466 Energy: -0.4221235465398269 Energy: -0.38275556311108133 Energy: 0.9195936433779777 Energy: -0.4225635238774431 Energy: -0.38327976081541326 Energy: 0.9195936475589157 Energy: -0.38322212209162165 Energy: -0.3824091918354369 Energy: -0.4860519498542079 Energy: -0.28069316061165955 Energy: -0.017436678309709942 Energy: -0.48605194974837135 Energy: -0.4940711120523044 Energy: -0.10400943942933062 Energy: -0.4860519496151587 Energy: -0.27626431851784017 Energy: -0.26240092891389905 Energy: -0.48605194987582057 minimum gb energy = -0.7218592285282698 eV minimum distance = 2.2402514386403 Angstroms sigma value = 33