================================================================================================================== Molecule np |S| % Time x0 #iter #fund Time f(x*) E(x*) ================================================================================================================== 1ptq-atom 402 14176 8.79 0.20 57671 57686 0.13 9.9975950821D-11 1.66D-06 1hoe-atom 558 20356 6.55 0.49 135886 135907 0.31 9.9995488856D-11 2.36D-06 1lfb-atom 641 22870 5.57 0.70 811486 811613 1.79 9.9977585488D-11 7.56D-06 1pht-atom 811 35268 5.37 1.46 786655 786831 2.00 9.9932094372D-11 1.79D-05 1poa-atom 914 33966 4.07 2.01 704652 704762 1.62 9.9989322978D-11 9.79D-06 2igg-atom-model-1 973 62574 6.62 2.47 484388 484473 1.57 9.9999181441D-11 9.12D-06 1ax8-atom 1003 37590 3.74 2.82 353820 353895 0.80 9.9986761022D-11 2.54D-06 1rml-atom-model-1 2064 153660 3.61 22.77 340528 340586 1.24 9.9919972288D-11 4.07D-06 1ak6-atom 2738 224568 3.00 52.98 15138479 15138810 231.54 9.9999224210D-11 1.35D-05 1a24-atom-model-1 2952 212364 2.44 67.62 2840577 2840834 10.48 9.9998870141D-11 1.39D-05 3msp-atom-model-1 3980 262876 1.66 154.59 12873352 12874426 42.87 9.9999960178D-11 1.61D-05 3eza-atom 5147 356544 1.35 328.34 17122466 17123479 59.23 9.9999897541D-11 1.03D-05 ================================================================================================================== Molecule np |S| % Time x0 #iter #fund Time f(x*) E(x*) ================================================================================================================== 1ptq-atom-hetatm 404 14370 8.83 0.21 57640 57659 0.13 9.9987998683D-11 1.61D-06 1hoe-atom-hetatm 581 21422 6.36 0.55 129571 129590 0.29 9.9979346763D-11 2.25D-06 1pht-atom-hetatm 988 44542 4.57 2.57 946496 946610 8.36 9.9999334345D-11 1.60D-05 1poa-atom-hetatm 1067 41034 3.61 3.24 409610 409655 0.94 9.9997540505D-11 5.20D-05 1ax8-atom-hetatm 1074 40866 3.55 3.28 308962 309026 0.70 9.9996806534D-11 2.18D-06 1rml-atom-hetatm-mod 2091 156550 3.58 23.54 344977 345021 1.22 9.9947285672D-11 4.01D-06 ================================================================================================================== Molecule np |S| % Time x0 #iter #fund Time f(x*) E(x*) ================================================================================================================== 6kbq-atom 2518 98650 1.56 41.93 10543341 10543995 34.68 9.9999916005D-11 2.65D-05 6kc2-atom 2510 98480 1.56 40.20 7682589 7683021 17.82 9.9999775903D-11 2.62D-05 6khu-atom 1049 39372 3.58 3.25 316876 316959 0.72 9.9997651622D-11 6.12D-06 6kim-atom inimdgp -3 6kir-atom 1287 48596 2.94 5.68 7574444 7574767 48.41 1.6035154945D-03 1.50D-01 6kis-atom inimdgp -3 6kit-atom inimdgp -3 6kjk-atom inimdgp -3 6kk9-atom 5846 218662 0.64 480.02 215549505 215561546 628.00 9.2998648305D-01 1.19D+00 6kki-atom 2731 109472 1.47 51.11 2113286 2113472 4.98 9.9999986094D-11 5.04D-06 6kkj-atom 2622 105642 1.54 45.04 4068836 4070082 9.58 9.9999483889D-11 5.18D-06 6kkl-atom 2754 112646 1.49 52.37 6064263 6064648 14.64 9.9999441817D-11 5.68D-06 6kkv-atom 4869 357016 1.51 280.57 31543917 31545196 112.45 9.9999898357D-11 1.86D-05 6kx0-atom 3295 128930 1.19 89.44 38237232 38239417 179.16 1.5760576041D-01 1.02D+00 6kys-atom 1814 70296 2.14 15.48 984382 984559 2.26 9.9998098000D-11 4.00D-06 6l29-atom 1809 70480 2.15 15.26 965426 965620 2.25 9.9997263590D-11 4.51D-06 6l2a-atom 821 29876 4.44 1.44 411298 411381 0.92 9.9990648278D-11 5.55D-06 6laf-atom 2814 105164 1.33 55.83 31413895 31418665 93.18 9.9999992672D-11 2.51D-05 6lfa-atom inimdgp -3 6li7-atom 2505 98374 1.57 39.69 10533446 10534072 31.99 9.9999871641D-11 2.64D-05 6lik-atom 2505 97354 1.55 39.76 7579646 7580087 17.56 9.9999940268D-11 2.63D-05 6lrz-atom inimdgp -3 6lty-atom 1988 73296 1.86 19.93 3800264 3800792 8.48 9.9999683267D-11 7.86D-06 6ltz-atom 1144 41230 3.15 4.02 975177 975323 2.16 9.9998076355D-11 3.13D-06 6m37-atom 3333 125394 1.13 91.07 130035728 130040179 375.92 5.0776216013D-02 4.33D-01 6m5n-atom 1927 73890 1.99 18.47 8183149 8183657 24.32 9.9994653532D-11 6.22D-06 6m6j-atom-model-1 253 13914 21.82 0.07 13076 13076 0.04 9.9919867907D-11 1.84D-06 6m6k-atom-model-1 249 13672 22.14 0.07 11376 11376 0.03 9.9754021370D-11 1.29D-06 6nuy-atom inimdgp -3 6oa8-atom inimdgp -3 6pq0-atom 2029 84104 2.04 22.10 2346681 2346842 28.23 9.9992539646D-11 3.83D-06 6pup-atom 1345 50372 2.79 6.69 544519 544617 1.32 9.9999088249D-11 4.87D-06 6pxf-atom 1648 64944 2.39 12.38 811879 812002 1.97 9.9998369849D-11 2.77D-05 6py1-atom inimdgp -3 6q08-atom-model-1 247 13232 21.78 0.07 22723 22744 0.07 9.9900175937D-11 7.19D-06 6q0p-atom inimdgp -3 6ry4-atom inimdgp -3 6sx6-atom-model-1 780 44862 7.38 1.26 143230 143260 0.44 9.9962216824D-11 2.50D-06 6syk-atom-model-1 906 54052 6.59 2.09 156648 156707 0.50 9.9969023590D-11 2.50D-06 6t1z-atom 2981 119580 1.35 65.16 14818888 14819492 34.75 9.9999755228D-11 8.88D-06 6tad-atom 1454 58736 2.78 8.05 2385243 2385423 5.65 9.9981200224D-11 6.84D-06 6taf-atom inimdgp -3 6twe-atom-model-1 2634 163598 2.36 45.77 5773930 5774426 18.14 9.9999425184D-11 8.20D-06 6u0j-atom inimdgp -3 6ubh-atom 3003 113766 1.26 66.39 8782138 8782736 19.85 9.9999899219D-11 1.64D-05 6ucd-atom 2733 97910 1.31 51.18 86618396 86621926 247.01 1.3539681445D+00 1.88D+00 6ufb-atom inimdgp -3 6ufd-atom inimdgp -3 6veh-atom 2477 182676 2.98 38.28 4087012 4087391 14.92 9.9996903963D-11 1.43D-05 6vk2-atom-model-1 1568 108520 4.42 10.71 463141 463360 1.65 9.9996596542D-11 9.46D-06 6vnz-atom-model-1 464 25364 11.81 0.30 88484 88530 0.27 9.9992267037D-11 3.40D-06 6vs9-atom inimdgp -3 6vv6-atom 2488 92878 1.50 40.33 7583602 7584292 30.99 9.9999953736D-11 4.04D-06 6vv7-atom 2484 93102 1.51 40.00 7692189 7692886 37.84 9.9999694994D-11 3.80D-06 6vv9-atom 2484 92506 1.50 38.65 6251096 6251759 27.12 9.9999300157D-11 3.11D-06 6wcr-atom 3922 151164 0.98 149.50 118185068 118209777 373.67 1.6750726030D-01 3.74D-01 6wg0-atom inimdgp -3 6yuc-atom 2879 107258 1.29 59.14 17737727 17738988 105.34 3.7725264095D-01 6.86D-01 6z4c-atom 1946 72838 1.92 19.26 1951179 1951337 4.40 9.9999884026D-11 2.72D-06 6zcm-atom 2633 102030 1.47 45.79 12338443 12339335 36.27 9.9999986994D-11 2.53D-05 6zcn-atom inimdgp -3 6zd9-atom inimdgp -3 7ckj-atom 1577 59608 2.40 10.18 2681962 2682163 10.33 9.9998935215D-11 3.27D-06 7jjl-atom 3230 125976 1.21 82.97 77851519 77854837 269.68 4.8284848619D-01 4.52D-01 ================================================================================================================== Molecule np |S| % Time x0 #iter #fund Time f(x*) E(x*) ================================================================================================================== 6kbq-atom-hetatm 2702 108066 1.48 49.58 6476123 6476435 15.27 9.9999648457D-11 2.35D-05 6kc2-atom-hetatm 2799 111198 1.42 54.98 15115487 15118534 44.32 9.9999819266D-11 2.15D-01 6khu-atom-hetatm 1155 44672 3.35 4.21 334415 334473 0.77 9.9997129555D-11 6.35D-06 6kim-atom-hetatm inimdgp -3 6kir-atom-hetatm 1401 54634 2.79 7.33 560278 560406 1.30 9.9989592970D-11 4.20D-06 6kis-atom-hetatm inimdgp -3 6kit-atom-hetatm inimdgp -3 6kjk-atom-hetatm inimdgp -3 6kk9-atom-hetatm 5965 225776 0.63 509.91 202467161 202477953 607.43 4.0042841354D-01 3.09D-01 6kki-atom-hetatm 2788 111596 1.44 54.16 2049210 2049408 4.84 9.9995893697D-11 3.93D-06 6kkj-atom-hetatm 2664 106472 1.50 46.91 17809921 17816613 119.06 9.5426011110D-04 2.81D-01 6kkl-atom-hetatm 2807 114184 1.45 55.53 6082607 6082924 14.44 9.9999385433D-11 5.67D-06 6kkv-atom-hetatm 4940 364756 1.49 291.70 27357834 27358998 99.43 9.9999624545D-11 1.80D-05 6kx0-atom-hetatm 3348 131624 1.17 94.21 45983700 45985561 203.14 7.1626479432D-02 2.47D-01 6kys-atom-hetatm 1962 77926 2.03 19.85 816852 816930 1.94 9.9999311513D-11 3.60D-06 6l29-atom-hetatm 1947 77602 2.05 19.42 1807474 1807572 16.96 9.9999991334D-11 1.26D-01 6l2a-atom-hetatm 881 32644 4.21 1.97 787753 787881 4.17 9.9997836831D-11 5.77D-06 6laf-atom-hetatm 2845 106084 1.31 58.12 38880745 38890853 156.80 1.5775312657D-02 3.40D-01 6lfa-atom-hetatm inimdgp -3 6li7-atom-hetatm 2840 114120 1.42 58.75 6141620 6141906 14.49 9.9999955901D-11 2.29D-05 6lik-atom-hetatm 2736 108364 1.45 51.34 12686358 12686897 46.74 9.9999735739D-11 2.48D-05 6lrz-atom-hetatm inimdgp -3 6ltz-atom-hetatm 1266 47246 2.95 5.36 767531 767612 1.73 9.9999885920D-11 7.56D-06 6m5n-atom-hetatm 2229 88996 1.79 27.99 2380904 2381175 5.59 9.9999247231D-11 1.41D-01 6m6j-atom-hetatm-mod 280 15602 19.97 0.09 18319 18319 0.05 9.9913556415D-11 1.86D-06 6m6k-atom-hetatm-mod 276 15388 20.27 0.09 15964 15964 0.05 9.9955786888D-11 1.63D-06 6nuy-atom-hetatm inimdgp -3 6oa8-atom-hetatm inimdgp -3 6pq0-atom-hetatm 2120 89018 1.98 24.47 1086898 1086994 10.88 9.9991063794D-11 3.98D-06 6pup-atom-hetatm 1424 55442 2.74 7.60 593071 593135 1.38 9.9974965640D-11 3.60D-06 6pxf-atom-hetatm 1887 76154 2.14 17.32 6753157 6775873 22.62 9.9703244826D-11 1.10D-01 6py1-atom-hetatm inimdgp -3 6q0p-atom-hetatm inimdgp -3 6ry4-atom-hetatm inimdgp -3 6t1z-atom-hetatm 3164 127488 1.27 79.26 3427330 3427847 8.03 9.9999721579D-11 1.14D-02 6tad-atom-hetatm 1724 71178 2.40 13.33 1050635 1050702 2.53 9.9986609943D-11 3.64D-06 6taf-atom-hetatm inimdgp -3 6twe-atom-hetatm-mod 2635 163694 2.36 45.87 5768235 5768740 17.95 9.9998707644D-11 8.19D-06 6u0j-atom-hetatm inimdgp -3 6ubh-atom-hetatm 3333 130348 1.17 90.86 22598823 22602027 95.08 9.9999452514D-11 3.60D-01 6ufb-atom-hetatm inimdgp -3 6ufd-atom-hetatm inimdgp -3 6veh-atom-hetatm 2522 186586 2.93 41.33 4241879 4242258 15.66 9.9999894042D-11 1.52D-05 6vs9-atom-hetatm inimdgp -3 6vv6-atom-hetatm 2723 107072 1.44 53.23 2824276 2824520 6.82 9.9999794767D-11 9.75D-06 6vv7-atom-hetatm 2749 109326 1.45 54.46 3807178 3807395 9.15 9.9999998929D-11 2.33D-06 6vv9-atom-hetatm 2750 108784 1.44 55.54 3494562 3494812 8.20 9.9999402131D-11 8.41D-06 6wcr-atom-hetatm 4075 157032 0.95 170.70 229852446 229885273 635.80 9.7792943108D-05 8.68D-02 6wg0-atom-hetatm inimdgp -3 6yuc-atom-hetatm 2880 107366 1.29 59.30 50987720 50988983 180.26 1.0927145986D-04 1.19D-01 6z4c-atom-hetatm 1998 76300 1.91 20.57 1697728 1697882 3.88 9.9999347299D-11 2.95D-06 6zcm-atom-hetatm 3232 135448 1.30 84.22 6978627 6978943 16.83 9.9999605705D-11 7.42D-06 6zcn-atom-hetatm inimdgp -3 6zd9-atom-hetatm inimdgp -3 7ckj-atom-hetatm 1733 68624 2.29 13.71 1630610 1630694 9.40 9.9999267007D-11 4.11D-06 7jjl-atom-hetatm 3231 126082 1.21 83.38 102233476 102237339 323.99 2.4642434178D-01 3.25D-01