Job 6627e7246c862942873203 started on 2024-04-23 at 18:51:52 UTC+0200 ==================== PRE-PROCESSING ====================== Original input file 1 (initial conformation) : 7ywh.pdb Total number of models : 1 Total number of chains : 6 Total number of residues : 300 Total number of atoms : 6108 Mean B-factor : 0 Original input file 2 (target conformation) : 7ywo.pdb Total number of models : 1 Total number of chains : 6 Total number of residues : 300 Total number of atoms : 6108 Mean B-factor : 14.4645 -------------------- COARSE-GRAINING --------------------- Coarse-grained input file 1 (initial conformation) : initial_cg.pdb Total number of models : 1 Total number of chains : 6 Total number of residues : 300 Total number of atoms : 300 Mean B-factor : 0 Coarse-grained input file 2 (target conformation) : target_cg.pdb Total number of models : 1 Total number of chains : 6 Total number of residues : 300 Total number of atoms : 300 Mean B-factor : 12.01 ----------------- ALIGNMENT-BASED-MAPPING ---------------- Mapping of chains: Input file #1 / Model #1 / Chain A(A) => Input file #2 / Model #1 / Chain A(A) agcgaacgtggattttgtccgacatcggcaagctccctttttcgactatt :::::::::::::::::::::::::::::::::::::::::::::::::: agcgaacgtggattttgtccgacatcggcaagctccctttttcgactatt Input file #1 / Model #1 / Chain B(B) => Input file #2 / Model #1 / Chain B(B) ccgatgtcggacttttacacgatcttcgcctgctgggttttgggagcttg :::::::::::::::::::::::::::::::::::::::::::::::::: ccgatgtcggacttttacacgatcttcgcctgctgggttttgggagcttg Input file #1 / Model #1 / Chain C(C) => Input file #2 / Model #1 / Chain C(C) cgaagatcgtgtttttccacagttgattgcccttcacttttcccagcagg :::::::::::::::::::::::::::::::::::::::::::::::::: cgaagatcgtgtttttccacagttgattgcccttcacttttcccagcagg Input file #1 / Model #1 / Chain D(D) => Input file #2 / Model #1 / Chain D(D) aatcaactgtggtttttctcactggtgattagaatgcttttgtgaagggc :::::::::::::::::::::::::::::::::::::::::::::::::: aatcaactgtggtttttctcactggtgattagaatgcttttgtgaagggc Input file #1 / Model #1 / Chain E(E) => Input file #2 / Model #1 / Chain E(E) tcaccagtgagatttttgtcgtaccaggtgcatggatttttgcattctaa :::::::::::::::::::::::::::::::::::::::::::::::::: tcaccagtgagatttttgtcgtaccaggtgcatggatttttgcattctaa Input file #1 / Model #1 / Chain F(F) => Input file #2 / Model #1 / Chain F(F) cctggtacgacatttttccacgttcgctaatagtcgattttatccatgca :::::::::::::::::::::::::::::::::::::::::::::::::: cctggtacgacatttttccacgttcgctaatagtcgattttatccatgca Discarded chains: None .......................................................... Aligned input file 1 (initial conformation) : initial_cg_mapped.pdb Total number of models : 1 Total number of chains : 6 Total number of residues : 300 Total number of atoms : 300 Mean B-factor : 0 Aligned input file 2 (target conformation) : target_cg_mapped.pdb Total number of models : 1 Total number of chains : 6 Total number of residues : 300 Total number of atoms : 300 Mean B-factor : 12.01 ==================== MINACTIONPATH2 ====================== Name for the run : minpath Start structure : initial_cg_mapped.pdb Target structure : target_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_cg_mapped.pdb Number of atoms : 300 Number of chains in protein : 6 Number of edges in EN found : 2219 Input file: final conformation : target_cg_mapped.pdb Number of atoms : 300 Number of chains in protein : 6 Number of edges in EN found : 2237 RMSD between START and TARGET conformations: 7.43588 Energy H0(Xf) : 2725.3 Energy Hf(X0) : 2669.19 =================================================================== Time Eleft Eright Diff =================================================================== 24.74 488.257 492.53 -4.27311 24.74 488.257 492.53 -4.273 27.0013 490.453 490.43 0.0234174 26.989 490.441 490.441 -0.000870257 26.9894 490.441 490.441 -2.25428e-07 26.9895 490.441 490.441 9.82909e-05 =================================================================== Time at transition : 26.9894 Energy H0(Xt0) : 490.441 Energy Hf(Xt0) : 490.441 Action S0(left) : 991.027 Energy Sf(right) : 14.2693 =============================================================================================== Time rmsd(X0) rmsd(Xf) Qval(X0) Qval(Xf) Energy =============================================================================================== 0 1.24587e-06 7.43588 100 84.0108 0 0.847458 0.0652851 7.39603 100 84.0108 0.0290119 1.69492 0.130699 7.3564 100 84.2818 0.116443 2.54237 0.196373 7.31687 100 84.2818 0.263489 3.38983 0.26244 7.27731 99.7396 84.2818 0.472188 4.23729 0.329039 7.2376 99.4792 84.2818 0.745475 5.08475 0.396312 7.19758 99.4792 84.2818 1.08728 5.9322 0.464411 7.15712 99.2188 84.2818 1.50267 6.77966 0.533498 7.11606 99.2188 84.2818 1.99797 7.62712 0.603747 7.07425 99.2188 84.2818 2.58105 8.47458 0.675345 7.03151 99.2188 84.2818 3.26157 9.32203 0.748499 6.98765 99.2188 84.2818 4.05136 10.1695 0.823437 6.94245 99.2188 84.5528 4.9649 11.0169 0.90041 6.89568 99.2188 84.5528 6.01996 11.8644 0.979706 6.84708 98.6979 84.5528 7.23843 12.7119 1.06165 6.79633 98.6979 84.5528 8.6474 13.5593 1.1466 6.7431 98.4375 84.5528 10.2806 14.4068 1.23499 6.68696 97.9167 84.5528 12.1806 15.2542 1.32732 6.62745 97.3958 84.2818 14.4013 16.1017 1.42417 6.56397 97.3958 84.2818 17.0121 16.9492 1.52624 6.49582 97.1354 84.2818 20.1034 17.7966 1.63436 6.42214 96.875 84.5528 23.7953 18.6441 1.74957 6.34182 96.6146 84.5528 28.2501 19.4915 1.87316 6.25343 96.3542 84.8238 33.6931 20.339 2.00674 6.15509 95.8333 84.5528 40.4456 21.1864 2.15246 6.0442 95.3125 84.5528 48.9842 22.0339 2.3132 5.91705 95.0521 84.5528 60.0497 22.8814 2.49303 5.7681 94.0104 84.8238 74.8668 23.7288 2.69804 5.58858 92.7083 84.2818 95.637 24.5763 2.93815 5.36382 90.8854 83.7398 126.801 25.4237 3.23149 5.06778 89.8438 83.4688 178.872 26.2712 3.6174 4.65319 85.9375 83.7398 282.673 26.9894 4.09079 4.15428 82.2917 84.5528 490.441 27.1186 4.19321 4.05407 82.0312 84.8238 437.633 27.9661 4.72922 3.55028 80.2083 86.9919 244.408 28.8136 5.0949 3.19334 79.9479 88.0759 163.328 29.661 5.36237 2.90972 79.9479 89.4309 119.419 30.5085 5.5714 2.67055 79.9479 90.5149 91.7133 31.3559 5.74309 2.46172 79.9479 91.5989 72.564 32.2034 5.88929 2.27516 79.6875 92.9539 58.5326 33.0508 6.01709 2.10575 79.9479 94.8509 47.8281 33.8983 6.13104 1.94998 80.2083 95.393 39.4178 34.7458 6.23424 1.80536 79.9479 95.393 32.6621 35.5932 6.32887 1.67001 79.9479 95.935 27.1419 36.4407 6.41655 1.54246 80.2083 97.019 22.5713 37.2881 6.49852 1.42157 80.2083 97.29 18.7477 38.1356 6.57572 1.3064 80.2083 97.561 15.5239 38.9831 6.64894 1.19617 80.2083 98.103 12.7898 39.8305 6.71882 1.09024 80.2083 98.103 10.462 40.678 6.78587 0.988025 80.4688 98.374 8.47584 41.5254 6.85055 0.889051 80.2083 98.374 6.78062 42.3729 6.91324 0.792886 80.2083 98.916 5.33633 43.2203 6.9743 0.699145 80.4688 99.187 4.111 44.0678 7.03402 0.607482 80.4688 99.458 3.07908 44.9153 7.09268 0.517582 80.7292 99.729 2.22007 45.7627 7.15055 0.429152 80.7292 99.729 1.51767 46.6102 7.20785 0.341921 80.7292 99.729 0.959014 47.4576 7.26481 0.255631 80.7292 100 0.534164 48.3051 7.32167 0.170038 80.7292 100 0.235753 49.1525 7.37862 0.0849047 80.7292 100 0.0586925 50 7.43588 1.24587e-06 80.7292 100 0 =============================================================================================== PATH CPU time : 2.74 seconds PATH Clock time: 2.67723 seconds