Input file 1 (initial conformation) : 2ktq.pdb Input file 2 (target conformation) : 3ktq.pdb Mapping of chains: Input file #1 / Model #1 / Chain B(B) => Input file #2 / Model #1 / Chain B(B) gaccacggcgc ::::::::::: gaccacggcgc Input file #1 / Model #1 / Chain D(D) => Input file #2 / Model #1 / Chain C(C) -gggcgccgtggtc ::::::::::::: agggcgccgtggtc Input file #1 / Model #1 / Chain A(A) => Input file #2 / Model #1 / Chain A(A) --EEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREG :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: ALEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRDLKEARGLLAKDLSVLALREG LGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERP :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: LGLPPGDDPMLLAYLLDPSNTTPEGVARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERP LSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEK :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: LSAVLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVLFDELGLPAIGKTEK TGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPN :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: TGKRSTSAAVLEALREAHPIVEKILQYRELTKLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPN LQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQIELRVLAHLSGDENLIRVFQEGRDIHTETAS-------- :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: LQNIPVRTPLGQRIRRAFIAEEGWLLVALDYSQIELRVLAHLSGDENLIRVFQEGRDIHTETASWMFGVPRE --DPLMRRAAKTINFGVLYGMSAHRLSQELAIPYEEAQAFIERYFQSFPKVRAWIEKTLEEGRRRGYVETLF :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: AVDPLMRRAAKTINFGVLYGMSAHRLSQELAIPYEEAQAFIERYFQSFPKVRAWIEKTLEEGRRRGYVETLF GRRRYVPDLEARVKSVREAAERMAFNMPVQGTAADLMKLAMVKLFPRLEEMGARMLLQVHDELVLEAPKERA :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: GRRRYVPDLEARVKSVREAAERMAFNMPVQGTAADLMKLAMVKLFPRLEEMGARMLLQVHDELVLEAPKERA EAVARLAKEVMEGVYPLAVPLEVEVGIGEDWLSAKE ::::::::::::::::::::::::::::::::::: EAVARLAKEVMEGVYPLAVPLEVEVGIGEDWLSAK- Discarded chains: None Name for the run : minpath Start structure : initial_conformation_cg_mapped.pdb Target structure : target_conformation_cg_mapped.pdb Duration for transition : 50 Number of poses : 60 DeltaE : 0 Atoms considered : all atoms Elastic network : Delaunay Potential considered : Tirion Spring constants : 0.1 (Start) 0.1 (Target) # of parallel threads : 1 Input file: Start conformation : initial_conformation_cg_mapped.pdb Number of atoms : 551 Number of chains in protein : 3 Number of edges in EN found : 4069 Input file: final conformation : target_conformation_cg_mapped.pdb Number of atoms : 551 Number of chains in protein : 3 Number of edges in EN found : 4070 RMSD between START and TARGET conformations: 1.91969 Energy H0(Xf) : 287.121 Energy Hf(X0) : 356.136 =================================================================== Time Eleft Eright Diff =================================================================== 27.6822 70.6243 60.0148 10.6095 27.6515 70.619 60.0197 10.5993 13.8257 68.0889 63.7345 4.35444 6.91287 64.9488 71.0029 -6.05405 10.9337 67.1635 65.6693 1.49427 10.5179 66.999 66.0355 0.963464 10.3095 66.9126 66.2301 0.682469 10.1696 66.8531 66.3652 0.487937 10.0727 66.8111 66.4609 0.350193 10.0046 66.7812 66.5292 0.251935 9.9564 66.7598 66.5782 0.18155 8.43464 65.987 68.4052 -2.41818 9.85013 66.7121 66.6879 0.0242475 9.84796 66.7111 66.6901 0.0210085 9.84611 66.7103 66.6921 0.0182292 9.14037 66.3711 67.4841 -1.11296 9.83473 66.7051 66.7039 0.00119513 9.83468 66.7051 66.704 0.00111678 9.83463 66.7051 66.704 0.0010418 9.4875 66.543 67.08 -0.537043 9.83396 66.7048 66.7047 3.40076e-05 9.83391 66.7048 66.7048 -4.0975e-05 =================================================================== Time at transition : 9.83396 Energy H0(Xt0) : 66.7048 Energy Hf(Xt0) : 66.7048 Action S0(left) : 140.886 Energy Sf(right) : 1.06149 =============================================================================================== Time rmsd(X0) rmsd(Xf) Qval(X0) Qval(Xf) Energy =============================================================================================== 0 1.37896e-06 1.91969 100 96.9125 0 0.847458 0.060423 1.87283 99.9271 96.9851 0.0838916 1.69492 0.121294 1.82628 99.7083 97.0941 0.340645 2.54237 0.183089 1.77962 99.5261 97.1667 0.78638 3.38983 0.246341 1.73234 99.4167 97.2031 1.45125 4.23729 0.311686 1.68384 99.1615 97.2394 2.38588 5.08475 0.379933 1.63324 99.0886 97.2394 3.67462 5.9322 0.452193 1.57918 99.0157 97.2031 5.46542 6.77966 0.530151 1.51934 98.9792 97.2394 8.04658 7.62712 0.616762 1.44928 98.9428 97.312 12.0863 8.47458 0.718379 1.36017 98.7605 97.421 19.5543 9.32203 0.852535 1.23524 98.5053 97.6753 38.0515 9.83396 0.970364 1.13386 98.1043 97.7842 66.7048 10.1695 1.05428 1.0719 97.8855 97.8932 45.5408 11.0169 1.19877 0.97076 97.3387 97.9659 23.9129 11.8644 1.28543 0.902848 97.2658 98.1112 16.3898 12.7119 1.34402 0.848879 97.2658 98.2564 12.6117 13.5593 1.38808 0.802761 97.2293 98.4381 10.2459 14.4068 1.42378 0.761911 97.2658 98.5834 8.57628 15.2542 1.45417 0.724958 97.2658 98.6197 7.31485 16.1017 1.48085 0.691062 97.2658 98.6923 6.32015 16.9492 1.50478 0.659652 97.3387 98.8376 5.51258 17.7966 1.52656 0.630318 97.3751 98.874 4.84289 18.6441 1.54659 0.60275 97.3387 99.0193 4.27851 19.4915 1.56515 0.576706 97.3387 99.0919 3.79677 20.339 1.58247 0.551992 97.3387 99.0919 3.38127 21.1864 1.59871 0.528448 97.3387 99.0919 3.01981 22.0339 1.61401 0.505942 97.3022 99.0919 2.70303 22.8814 1.62847 0.484361 97.3022 99.1645 2.42366 23.7288 1.6422 0.463612 97.2293 99.1645 2.17594 24.5763 1.65527 0.44361 97.2293 99.1645 1.95522 25.4237 1.66774 0.424284 97.2293 99.2009 1.75774 26.2712 1.67969 0.405571 97.2293 99.2372 1.58038 27.1186 1.69114 0.387416 97.2293 99.2372 1.42059 27.9661 1.70217 0.36977 97.2658 99.3462 1.27619 28.8136 1.71279 0.352588 97.2658 99.3825 1.14539 29.661 1.72306 0.335831 97.2658 99.3825 1.02665 30.5085 1.733 0.319463 97.2658 99.3825 0.918654 31.3559 1.74265 0.303453 97.2658 99.3825 0.820286 32.2034 1.75202 0.28777 97.2658 99.3825 0.730583 33.0508 1.76116 0.272389 97.2658 99.3825 0.648715 33.8983 1.77007 0.257284 97.2658 99.3825 0.573962 34.7458 1.77878 0.242434 97.3022 99.4551 0.5057 35.5932 1.78732 0.227817 97.3022 99.4551 0.443385 36.4407 1.79569 0.213414 97.3022 99.4551 0.386542 37.2881 1.80392 0.199206 97.3022 99.4551 0.334757 38.1356 1.81202 0.185178 97.3022 99.4915 0.287668 38.9831 1.82002 0.171313 97.2293 99.5278 0.244956 39.8305 1.82791 0.157597 97.1929 99.5641 0.206344 40.678 1.83572 0.144015 97.3387 99.7094 0.17159 41.5254 1.84347 0.130553 97.3387 99.7094 0.140481 42.3729 1.85115 0.1172 97.2658 99.7094 0.112833 43.2203 1.85879 0.103943 97.2658 99.7457 0.0884867 44.0678 1.8664 0.0907704 97.2658 99.7457 0.0673045 44.9153 1.87399 0.0776703 97.2658 99.8184 0.0491695 45.7627 1.88157 0.0646321 97.3022 99.8547 0.0339835 46.6102 1.88915 0.0516449 97.3022 99.891 0.0216653 47.4576 1.89674 0.0386984 97.3022 99.9637 0.0121502 48.3051 1.90435 0.0257822 97.3022 100 0.00538855 49.1525 1.912 0.0128861 97.3022 100 0.00134541 50 1.91969 9.19304e-07 97.3022 100 0 =============================================================================================== PATH CPU time : 17.37 seconds PATH Clock time: 17.0891 seconds