X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2FUNRES-Dock%2Foutput%2Flog;fp=examples%2FUNRES-Dock%2Foutput%2Flog;h=94beb25c0b7b447f5b039d2eb12ba624b95feffb;hb=86a7a0fff3fb6d1c18791c4d2723ee3173d2cf65;hp=25a1e0cfa92ce9361323a72309a3bd8d1e3843cd;hpb=018446aca1e32faf80f41e818acbfc61e5d872c9;p=unres.git diff --git a/examples/UNRES-Dock/output/log b/examples/UNRES-Dock/output/log index 25a1e0c..94beb25 100644 --- a/examples/UNRES-Dock/output/log +++ b/examples/UNRES-Dock/output/log @@ -32,98 +32,98 @@ ATOM 2245 C MET 56 0.020 -0.761 1.198 Rotation space (+/-): 48.322865054733114 46.309365054733121 46.434365054733121 Conformation will be saved to file:model01.pdb Initial minimum distance between centers of mass: 35.093571428571430 - Rotation vector: 0.27582013607025146 0.51647990942001343 -2.44340728968381882E-002 0.81029301881790161 - Conformation 1 Is accepted after 3 13 1 1 37 attempts. Dist between CoM of previous= 35.093571428571430 - Extr 28.741080427229431 15.057071089682983 29.860535253662547 + Rotation vector: -0.47447285056114197 0.59865057468414307 -0.56966233253479004 -0.30327856540679932 + Conformation 1 Is accepted after 3 38 1 1 134 attempts. Dist between CoM of previous= 35.093571428571430 + Extr 35.676279974667352 20.021331361687377 14.686587910430235 Conformation will be saved to file:model02.pdb - Rotation vector: -0.50247561931610107 -0.21677935123443604 0.47860273718833923 0.68663263320922852 - Conformation 2 Is accepted after 3 9 1 8 26 attempts. Dist between CoM of previous= 35.073926339038458 - Extr 29.228421638504376 7.5257311275355603 32.335703863633825 + Rotation vector: 0.32097816467285156 0.88429701328277588 8.10135528445243835E-003 0.33900773525238037 + Conformation 2 Is accepted after 3 27 1 22 127 attempts. Dist between CoM of previous= 35.034669145289797 + Extr 13.272340412197817 9.7466088135663238 31.235309102314613 Conformation will be saved to file:model03.pdb - Rotation vector: -0.27311375737190247 0.44143393635749817 0.24418148398399353 -0.81909728050231934 - Conformation 3 Is accepted after 3 16 1 32 88 attempts. Dist between CoM of previous= 35.006655197154025 - Extr 28.850254075410071 13.941354642446230 13.208146946954704 + Rotation vector: 0.69724404811859131 -0.25069552659988403 0.44936251640319824 -0.49907493591308594 + Conformation 3 Is accepted after 3 4 1 6 19 attempts. Dist between CoM of previous= 35.079538099333902 + Extr 15.477795575127661 33.581506070788421 14.001415149171772 Conformation will be saved to file:model04.pdb - Rotation vector: -0.20362454652786255 0.70320641994476318 -0.29330897331237793 -0.61482322216033936 - Conformation 4 Is accepted after 3 16 1 55 112 attempts. Dist between CoM of previous= 34.942308095497623 - Extr 22.721483261409521 31.699079597733128 23.607207351718397 + Rotation vector: -0.74532145261764526 0.61607712507247925 5.79295009374618530E-002 -0.24817144870758057 + Conformation 4 Is accepted after 3 19 1 44 98 attempts. Dist between CoM of previous= 34.973068025991772 + Extr 6.7726833506000155 19.230242779130741 36.949886846658458 Conformation will be saved to file:model05.pdb - Rotation vector: 0.58871388435363770 -0.59593409299850464 -0.26308164000511169 -0.47860908508300781 - Conformation 5 Is accepted after 3 13 1 122 197 attempts. Dist between CoM of previous= 34.755535523620253 - Extr 21.377596667310858 33.704127561337927 8.8923445789153508 + Rotation vector: -0.81096941232681274 -0.25304839015007019 -0.18417000770568848 0.49434453248977661 + Conformation 5 Is accepted after 3 29 1 183 327 attempts. Dist between CoM of previous= 34.586357222486903 + Extr 26.679984256670142 24.258055122052031 2.6683764792471418 Conformation will be saved to file:model06.pdb - Rotation vector: -0.59592682123184204 0.30039572715759277 -1.62891729269176722E-003 -0.74473547935485840 - Conformation 6 Is accepted after 3 5 1 30 44 attempts. Dist between CoM of previous= 35.012256194197029 - Extr 10.785195116509708 39.026933690005905 0.15950830738748853 + Rotation vector: 0.94843769073486328 -9.95820611715316772E-002 2.38786898553371429E-002 0.29996538162231445 + Conformation 6 Is accepted after 3 1 1 7 9 attempts. Dist between CoM of previous= 35.076732106961309 + Extr 28.637989903388149 22.125991344717558 7.7036047112002191 Conformation will be saved to file:model07.pdb - Rotation vector: 4.77652624249458313E-002 -0.73325175046920776 -0.63765794038772583 -0.23119854927062988 - Conformation 7 Is accepted after 3 2 1 29 33 attempts. Dist between CoM of previous= 35.015057028765327 - Extr 3.9918199263010012 17.692870044834162 34.706142560509221 + Rotation vector: 0.27619513869285583 -0.82017630338668823 -0.45946681499481201 -0.19979345798492432 + Conformation 7 Is accepted after 3 1 1 165 209 attempts. Dist between CoM of previous= 34.636192860033027 + Extr 26.118516488578582 8.3476683004573520 18.523223249017516 Conformation will be saved to file:model08.pdb - Rotation vector: -0.53885990381240845 -3.98319251835346222E-002 0.22083465754985809 -0.81195783615112305 - Conformation 8 Is accepted after 3 2 1 208 243 attempts. Dist between CoM of previous= 34.517259992213198 - Extr 12.207401936477087 8.9185770014600063 37.692760697457700 + Rotation vector: 0.62126344442367554 -0.48670083284378052 -0.61379468441009521 2.02509164810180664E-002 + Conformation 8 Is accepted after 3 2 1 381 449 attempts. Dist between CoM of previous= 34.042875119940177 + Extr 13.498752456736188 44.085395885058048 6.7888453814657748 Conformation will be saved to file:model09.pdb - Rotation vector: 0.82562357187271118 -0.21495008468627930 -0.49591642618179321 -0.16189205646514893 - Conformation 9 Is accepted after 3 12 1 939 1123 attempts. Dist between CoM of previous= 32.556755003816107 - Extr 29.614308317711039 2.1923477083988394 15.311778994188325 + Rotation vector: 0.40048557519912720 -0.62082046270370483 -0.50050693750381470 -0.45131587982177734 + Conformation 9 Is accepted after 3 3 1 488 578 attempts. Dist between CoM of previous= 33.752738387404506 + Extr 1.1886056284824957 27.659835396162730 25.571590683632760 Conformation will be saved to file:model10.pdb - Rotation vector: 0.12209502607584000 -0.63725531101226807 0.33940288424491882 -0.68103170394897461 - Conformation 10 Is accepted after 3 1 1 591 676 attempts. Dist between CoM of previous= 33.475783950000881 - Extr 1.4300872310433337 27.938267662386199 18.823308769564800 + Rotation vector: 0.62588703632354736 3.66273038089275360E-002 0.30391284823417664 0.71732896566390991 + Conformation 10 Is accepted after 3 7 1 1735 2092 attempts. Dist between CoM of previous= 30.548351961908818 + Extr 8.1756269434928903 21.162861697354238 28.282611943561250 Conformation will be saved to file:model11.pdb - Rotation vector: -0.26334083080291748 -0.38217478990554810 -0.56098699569702148 -0.68548345565795898 - Conformation 11 Is accepted after 3 4 1 1620 1829 attempts. Dist between CoM of previous= 30.830667458679066 - Extr 2.5744519552398972 27.202936195557559 33.677154558119021 + Rotation vector: -0.25546601414680481 -0.47567224502563477 -0.20293374359607697 -0.81687879562377930 + Conformation 11 Is accepted after 3 3 1 1104 1250 attempts. Dist between CoM of previous= 32.129868801066898 + Extr 20.051314266375936 1.2213126957164753 34.623022878952774 Conformation will be saved to file:model12.pdb - Rotation vector: 0.12877596914768219 -0.21595571935176849 -0.32060891389846802 -0.91323041915893555 - Conformation 12 Is accepted after 3 3 1 1181 1308 attempts. Dist between CoM of previous= 31.932575268038477 - Extr 32.016981136778099 13.484013801320492 11.962392380249740 + Rotation vector: 0.28662410378456116 0.40606340765953064 0.80200725793838501 0.33127552270889282 + Conformation 12 Is accepted after 3 12 1 2786 3272 attempts. Dist between CoM of previous= 28.085080202463462 + Extr 30.786024059296849 19.717813913892808 7.5849477124093294 Conformation will be saved to file:model13.pdb - Rotation vector: 0.57750266790390015 -0.66195297241210938 -0.32974463701248169 -0.34579968452453613 - Conformation 13 Is accepted after 3 124 1 5057 6345 attempts. Dist between CoM of previous= 23.419645303253350 - Extr 32.125970447857554 17.987775502476705 13.240363019587795 + Rotation vector: -0.73789364099502563 -0.35934650897979736 0.50327926874160767 -0.27035725116729736 + Conformation 13 Is accepted after 3 21 1 3774 4463 attempts. Dist between CoM of previous= 25.950886234892700 + Extr 18.700883705185010 13.348982212141598 34.207867303784042 Conformation will be saved to file:model14.pdb - Rotation vector: 0.32669985294342041 -0.89390712976455688 -0.24323852360248566 0.18716901540756226 - Conformation 14 Is accepted after 3 8 1 2515 2773 attempts. Dist between CoM of previous= 28.700555705045925 - Extr 14.768904210358269 33.004127336158710 6.5384678217853551 + Rotation vector: -0.25208485126495361 0.21378462016582489 -0.21115475893020630 -0.91987121105194092 + Conformation 14 Is accepted after 3 24 1 3757 4356 attempts. Dist between CoM of previous= 25.986200195778672 + Extr 12.255905636228125 31.707846162067394 14.254095438442464 Conformation will be saved to file:model15.pdb - Rotation vector: -0.25398382544517517 0.78312170505523682 -1.67773719877004623E-002 -0.56738972663879395 - Conformation 15 Is accepted after 3 15 1 3409 3819 attempts. Dist between CoM of previous= 26.719752116984498 - Extr 16.079725336930753 29.493217689403405 2.7173094830403688 + Rotation vector: -5.75632415711879730E-002 -0.75787240266799927 -0.31681057810783386 0.56740367412567139 + Conformation 15 Is accepted after 3 6 1 2649 2928 attempts. Dist between CoM of previous= 28.394557013731195 + Extr 45.370084241435436 0.49589605857570751 0.81164575567786734 Conformation will be saved to file:model16.pdb - Rotation vector: 7.88862556219100952E-002 -0.12659420073032379 0.83982247114181519 0.52196651697158813 - Conformation 16 Is accepted after 3 40 1 4671 5469 attempts. Dist between CoM of previous= 24.154057277764931 - Extr 12.870001646709813 12.632884189985864 39.225094389997807 + Rotation vector: 0.48737671971321106 -0.37335842847824097 0.73547238111495972 -0.28661417961120605 + Conformation 16 Is accepted after 3 40 1 4332 5055 attempts. Dist between CoM of previous= 24.818016759883662 + Extr 42.339397960746673 4.1324082693947419 10.465596004944084 Conformation will be saved to file:model17.pdb - Rotation vector: -0.44559115171432495 0.57372725009918213 0.54058861732482910 -0.42432236671447754 - Conformation 17 Is accepted after 3 59 1 4979 5871 attempts. Dist between CoM of previous= 23.566227249717922 - Extr 36.630339684021408 12.504433044564179 10.203616230789605 + Rotation vector: -0.69653552770614624 0.27639216184616089 9.88664999604225159E-002 -0.65472972393035889 + Conformation 17 Is accepted after 3 33 1 3897 4441 attempts. Dist between CoM of previous= 25.696805044817619 + Extr 9.3555226439440666 4.3833042491577148 38.456558389245458 Conformation will be saved to file:model18.pdb - Rotation vector: 3.97411994636058807E-002 -0.24707750976085663 -0.87448221445083618 -0.41551685333251953 - Conformation 18 Is accepted after 3 43 1 4972 5836 attempts. Dist between CoM of previous= 23.579426816820838 - Extr 8.9248650912855290 5.5848535315765160 41.627859867659666 + Rotation vector: -0.19951096177101135 5.26577839627861977E-003 0.63188093900680542 -0.74892866611480713 + Conformation 18 Is accepted after 3 54 1 5057 6002 attempts. Dist between CoM of previous= 23.419645303253350 + Extr 34.932917571975182 5.0245000390166465 21.720718276521037 Conformation will be saved to file:model19.pdb - Rotation vector: -3.26173454523086548E-002 0.10635507106781006 0.10044019669294357 -0.98870444297790527 - Conformation 19 Is accepted after 3 34 1 4591 5289 attempts. Dist between CoM of previous= 24.309124648852418 - Extr 4.5924362862580317 33.451442937466481 23.057962061177843 + Rotation vector: 0.48514991998672485 -0.87134373188018799 3.25093567371368408E-002 -6.58243894577026367E-002 + Conformation 19 Is accepted after 3 47 1 4747 5500 attempts. Dist between CoM of previous= 24.007659592764732 + Extr 25.030697170172534 7.4349960825746377 17.270006952774853 Conformation will be saved to file:model20.pdb - Rotation vector: -0.68015962839126587 0.28470727801322937 0.41569629311561584 -0.53246712684631348 - Conformation 20 Is accepted after 3 52 1 5570 6553 attempts. Dist between CoM of previous= 22.478043593689502 - Extr 26.639637473646861 25.883071417665231 13.451394901557562 + Rotation vector: 0.52858650684356689 -0.51273655891418457 -0.64514464139938354 -0.20368075370788574 + Conformation 20 Is accepted after 3 127 1 6141 7503 attempts. Dist between CoM of previous= 21.474435889115657 + Extr 5.6789422028181598 38.105781974127297 15.028056138710346 Conformation will be saved to file:model21.pdb - Rotation vector: 0.28570625185966492 0.48953846096992493 0.43462195992469788 0.69987696409225464 - Conformation 21 Is accepted after 3 106 1 6113 7330 attempts. Dist between CoM of previous= 21.522588100994778 - Extr 21.418957304390648 16.315371179001215 31.614085978283221 + Rotation vector: -5.21010532975196838E-002 0.53795766830444336 -0.34546294808387756 -0.76716518402099609 + Conformation 21 Is accepted after 3 70 1 5609 6659 attempts. Dist between CoM of previous= 22.408027827572514 + Extr 6.5117311417258215 37.909539008790780 21.111911999462944 Conformation will be saved to file:model22.pdb - Rotation vector: 0.15259158611297607 0.84395492076873779 0.39162841439247131 0.33329147100448608 - Conformation 22 Is accepted after 3 171 1 7208 8835 attempts. Dist between CoM of previous= 19.717588610175241 - Extr 34.374860040255697 9.2357190593156222 4.4302081737405157 + Rotation vector: 0.25637090206146240 -0.52398252487182617 -0.52135384082794189 0.62282133102416992 + Conformation 22 Is accepted after 3 181 1 7203 9124 attempts. Dist between CoM of previous= 19.725476496610721 + Extr 18.487006583527620 4.4942001838848240 43.292002687612012 Conformation will be saved to file:model23.pdb - Rotation vector: 0.22016857564449310 -0.57734799385070801 0.58893442153930664 0.52091395854949951 - Conformation 23 Is accepted after 3 112 1 6477 7728 attempts. Dist between CoM of previous= 20.904943763503056 - Extr 4.3494799868877259 35.994740285574238 21.995695187882127 + Rotation vector: 0.34616225957870483 0.73187118768692017 -2.93888598680496216E-002 0.58623594045639038 + Conformation 23 Is accepted after 3 196 1 7474 9512 attempts. Dist between CoM of previous= 19.302469092670634 + Extr 0.34724501436942345 36.090002145871495 4.9041940616144881 Conformation will be saved to file:model24.pdb - Rotation vector: 0.13214613497257233 0.13659040629863739 -9.58367064595222473E-002 -0.97708535194396973 - Conformation 24 Is accepted after 3 103 1 6205 7277 attempts. Dist between CoM of previous= 21.364777841090650 - Extr 4.5995332646539389 11.427183486673217 34.702577757970431 + Rotation vector: -0.52204686403274536 0.10627520084381104 0.48067766427993774 -0.69650673866271973 + Conformation 24 Is accepted after 3 180 1 7453 9448 attempts. Dist between CoM of previous= 19.334921504246616 + Extr 12.005506726397147 19.097971443205733 36.830676307100674