================================================================================================================================================== Molecule np |S| % Time x0 #iter #f #g Time SC f(x*) E(x*) ||g(x*)|| ================================================================================================================================================== 1ptq-atom 402 14176 8.79 0.02 333 334 334 0.05 1 1.1215164688D-11 3.32D-07 2.60D-06 1hoe-atom 558 20356 6.55 0.03 126 128 127 0.03 1 8.5211883286D-11 4.39D-07 3.62D-06 1lfb-atom 641 22870 5.57 0.03 738 755 739 0.19 1 1.7694039825D-11 5.19D-07 1.11D-06 1pht-atom 811 35268 5.37 0.04 5945 6856 5946 2.41 0 2.8496074705D-02 5.04D-09 2.08D-01 1poa-atom 914 33966 4.07 0.04 7367 8716 7368 2.95 1 9.9501346946D-11 3.00D-08 5.84D-04 2igg-atom-model-1 973 62574 6.62 0.07 304 305 305 0.21 1 8.7903067090D-11 3.18D-07 3.43D-06 1ax8-atom 1003 37590 3.74 0.05 325 326 326 0.14 1 8.1121234305D-11 1.74D-07 2.02D-05 1rml-atom-model-1 2064 153660 3.61 0.17 236 238 237 0.39 1 1.2096481929D-12 9.05D-08 1.46D-06 1ak6-atom 2738 224568 3.00 0.24 1662 1755 1663 4.06 0 5.1833106805D-02 9.92D-09 1.97D-01 1a24-atom-model-1 2952 212364 2.44 0.24 322 325 323 0.74 1 8.1041715249D-11 5.88D-08 1.15D-05 3msp-atom-model-1 3980 262876 1.66 0.29 672 688 673 1.94 0 1.4103227228D-10 8.47D-09 1.86D-05 3eza-atom 5147 356544 1.35 0.39 580 586 581 2.26 0 4.4312361264D-10 9.66D-09 2.11D-05 ================================================================================================================================================== Molecule np |S| % Time x0 #iter #f #g Time SC f(x*) E(x*) ||g(x*)|| ================================================================================================================================================== 1ptq-atom-hetatm 404 14370 8.83 0.02 334 335 335 0.05 1 8.4490666883D-11 2.81D-07 3.60D-05 1hoe-atom-hetatm 581 21422 6.36 0.03 143 144 144 0.04 1 3.4751885190D-11 3.47D-07 2.82D-06 1pht-atom-hetatm 988 44542 4.57 0.05 1541 1608 1542 0.77 0 1.6140252967D-05 9.85D-09 1.04D-01 1poa-atom-hetatm 1067 41034 3.61 0.05 12996 15710 12997 6.29 0 1.8441764015D-10 9.99D-09 1.57D-02 1ax8-atom-hetatm 1074 40866 3.55 0.05 148 149 149 0.07 1 9.4366454408D-11 2.25D-07 1.04D-05 1rml-atom-hetatm-mod 2091 156550 3.58 0.21 305 307 306 0.52 1 9.4810673807D-11 1.55D-07 4.36D-05 ================================================================================================================================================== Molecule np |S| % Time x0 #iter #f #g Time SC f(x*) E(x*) ||g(x*)|| ================================================================================================================================================== 6kbq-atom 2518 98650 1.56 0.13 810 911 811 0.92 0 2.6509865743D-02 7.65D-09 1.87D-01 6kc2-atom 2510 98480 1.56 0.11 954 984 955 1.06 1 4.4844349944D-12 3.43D-08 1.29D-05 6khu-atom 1049 39372 3.58 0.04 411 413 412 0.18 1 5.6660853270D-11 1.05D-06 7.83D-06 6kim-atom inimdgp -3 6kir-atom 1287 48596 2.94 0.06 871 895 872 0.48 1 5.2729519977D-11 1.01D-07 3.82D-05 6kis-atom inimdgp -3 6kit-atom inimdgp -3 6kjk-atom inimdgp -3 6kk9-atom 5846 218662 0.64 0.25 6262 7030 6263 15.92 0 9.0944285085D-01 9.83D-09 1.15D+00 6kki-atom 2731 109472 1.47 0.12 432 434 433 0.53 1 9.3414728767D-11 1.33D-07 2.99D-05 6kkj-atom 2622 105642 1.54 0.12 5868 6787 5869 7.18 0 3.2443977235D-10 9.99D-09 1.58D-03 6kkl-atom 2754 112646 1.49 0.13 592 604 593 0.75 1 9.4741715838D-11 5.99D-08 6.48D-06 6kkv-atom 4869 357016 1.51 0.40 1095 1140 1096 4.27 1 2.8818392815D-11 6.93D-08 2.00D-06 6kx0-atom 3295 128930 1.19 0.15 1428 1546 1429 2.10 0 1.5719670708D-01 9.87D-09 1.02D+00 6kys-atom 1814 70296 2.14 0.08 359 360 360 0.28 1 8.4485957946D-11 1.22D-07 2.95D-05 6l29-atom 1809 70480 2.15 0.08 433 436 434 0.34 1 8.4379465650D-11 7.93D-07 8.26D-06 6l2a-atom 821 29876 4.44 0.03 1612 1699 1613 0.55 1 9.9534829699D-11 7.47D-08 6.46D-05 6laf-atom 2814 105164 1.33 0.12 7706 9068 7707 9.52 0 1.5318975716D-02 9.76D-09 2.74D-01 6lfa-atom inimdgp -3 6li7-atom 2505 98374 1.57 0.11 698 713 699 0.77 1 8.7380859433D-11 4.32D-07 1.54D-05 6lik-atom 2505 97354 1.55 0.11 727 749 728 0.80 1 8.8999322509D-11 2.61D-07 6.42D-05 6lrz-atom inimdgp -3 6lty-atom 1988 73296 1.86 0.08 672 683 673 0.55 1 9.7650442255D-11 9.54D-08 1.78D-05 6ltz-atom 1144 41230 3.15 0.05 8025 9404 8026 3.89 0 1.2778822051D-10 9.94D-09 9.66D-04 6m37-atom 3333 125394 1.13 0.14 4936 5479 4937 7.17 0 5.0663384093D-02 9.99D-09 4.30D-01 6m5n-atom 1927 73890 1.99 0.08 6419 7461 6420 5.50 0 3.0696456087D-03 9.98D-09 2.74D-01 6m6j-atom-model-1 253 13914 21.82 0.02 59 61 60 0.01 1 3.9943751934D-12 1.99D-07 6.82D-07 6m6k-atom-model-1 249 13672 22.14 0.02 53 55 54 0.01 1 2.8389111318D-11 5.59D-07 1.41D-06 6nuy-atom inimdgp -3 6oa8-atom inimdgp -3 6pq0-atom 2029 84104 2.04 0.09 440 442 441 0.41 0 2.3997014292D-04 8.43D-09 1.83D-01 6pup-atom 1345 50372 2.79 0.06 409 410 410 0.23 1 2.5295358281D-11 7.99D-08 2.38D-05 6pxf-atom 1648 64944 2.39 0.07 4907 5583 4908 3.68 0 1.8182070041D-10 9.41D-09 2.91D-03 6py1-atom inimdgp -3 6q08-atom-model-1 247 13232 21.78 0.01 173 176 174 0.03 1 5.7543516210D-11 1.85D-06 3.82D-06 6q0p-atom inimdgp -3 6ry4-atom inimdgp -3 6sx6-atom-model-1 780 44862 7.38 0.05 136 137 137 0.07 1 5.5152751765D-12 1.80D-07 2.60D-07 6syk-atom-model-1 906 54052 6.59 0.06 585 592 586 0.34 1 9.4126346648D-12 2.34D-07 1.42D-05 6t1z-atom 2981 119580 1.35 0.14 3247 3539 3248 4.44 1 9.9412996340D-11 1.37D-08 2.70D-04 6tad-atom 1454 58736 2.78 0.07 632 643 633 0.41 1 7.8737874899D-11 3.81D-07 5.70D-06 6taf-atom inimdgp -3 6twe-atom-model-1 2634 163598 2.36 0.18 598 612 599 1.07 1 7.0439045152D-11 1.66D-07 6.93D-06 6u0j-atom inimdgp -3 6ubh-atom 3003 113766 1.26 0.13 3565 4019 3566 4.70 0 1.2399004205D-10 9.86D-09 1.63D-03 6ucd-atom 2733 97910 1.31 0.12 9391 11180 9392 10.91 0 9.9257614200D-01 9.29D-09 1.10D+00 6ufb-atom inimdgp -3 6ufd-atom inimdgp -3 6veh-atom 2477 182676 2.98 0.20 658 662 659 1.31 1 3.5043307900D-11 1.38D-07 5.83D-06 6vk2-atom-model-1 1568 108520 4.42 0.12 3069 3419 3070 3.72 0 1.4059846160D-10 9.62D-09 2.22D-03 6vnz-atom-model-1 464 25364 11.81 0.03 206 208 207 0.06 1 6.0280478103D-11 2.16D-07 4.36D-06 6vs9-atom inimdgp -3 6vv6-atom 2488 92878 1.50 0.11 1846 1943 1847 1.96 0 6.2339801081D-02 1.00D-08 2.23D-01 6vv7-atom 2484 93102 1.51 0.11 1981 2233 1982 2.16 0 1.0728591951D-01 7.39D-09 2.23D-01 6vv9-atom 2484 92506 1.50 0.11 1022 1040 1023 1.06 0 7.9558018958D-02 1.25D-09 2.17D-01 6wcr-atom 3922 151164 0.98 0.18 7460 8498 7461 13.16 0 1.9954654546D-01 9.96D-09 2.38D-01 6wg0-atom inimdgp -3 6yuc-atom 2879 107258 1.29 0.12 1450 1668 1451 1.84 0 1.0933303808D-04 9.93D-09 1.19D-01 6z4c-atom 1946 72838 1.92 0.08 369 370 370 0.31 1 6.2489804610D-11 2.43D-07 2.91D-06 6zcm-atom 2633 102030 1.47 0.12 7445 8812 7446 9.09 0 1.3879468995D-10 9.93D-09 9.87D-04 6zcn-atom inimdgp -3 6zd9-atom inimdgp -3 7ckj-atom 1577 59608 2.40 0.07 768 784 769 0.52 0 6.5116109720D-07 5.85D-09 2.03D-01 7jjl-atom 3230 125976 1.21 0.17 4830 5451 4831 7.12 0 7.9480261691D-01 8.12D-09 4.73D-01 ================================================================================================================================================== Molecule np |S| % Time x0 #iter #f #g Time SC f(x*) E(x*) ||g(x*)|| ================================================================================================================================================== 6kbq-atom-hetatm 2702 108066 1.48 0.12 571 580 572 0.70 1 9.9716211351D-11 6.32D-08 1.85D-05 6kc2-atom-hetatm 2799 111198 1.42 0.13 1102 1121 1103 1.40 0 4.0365391792D-10 9.36D-09 2.19D-01 6khu-atom-hetatm 1155 44672 3.35 0.05 490 500 491 0.25 1 6.2021443473D-11 1.63D-06 7.45D-06 6kim-atom-hetatm inimdgp -3 6kir-atom-hetatm 1401 54634 2.79 0.06 450 454 451 0.28 1 9.2843786423D-11 4.63D-07 6.28D-05 6kis-atom-hetatm inimdgp -3 6kit-atom-hetatm inimdgp -3 6kjk-atom-hetatm inimdgp -3 6kk9-atom-hetatm 5965 225776 0.63 0.26 5084 5637 5085 13.41 0 3.8288462558D-01 9.95D-09 3.70D-01 6kki-atom-hetatm 2788 111596 1.44 0.13 592 594 593 0.74 1 9.9257794832D-11 1.13D-07 5.68D-05 6kkj-atom-hetatm 2664 106472 1.50 0.12 2921 3188 2922 3.59 0 9.5415184687D-04 9.12D-09 2.81D-01 6kkl-atom-hetatm 2807 114184 1.45 0.13 521 537 522 0.67 1 6.8847049089D-11 2.32D-07 6.82D-06 6kkv-atom-hetatm 4940 364756 1.49 0.50 1193 1220 1194 4.81 0 7.3577748974D-10 7.99D-09 4.74D-05 6kx0-atom-hetatm 3348 131624 1.17 0.15 1044 1096 1045 1.57 0 1.7897567721D-01 9.27D-09 1.01D+00 6kys-atom-hetatm 1962 77926 2.03 0.09 2389 2688 2390 2.18 1 9.9840261929D-11 3.11D-08 1.72D-04 6l29-atom-hetatm 1947 77602 2.05 0.09 589 592 590 0.51 0 5.3100758552D-04 4.39D-09 1.60D-01 6l2a-atom-hetatm 881 32644 4.21 0.04 1769 1892 1770 0.67 0 1.7918746353D-10 9.03D-09 1.24D-01 6laf-atom-hetatm 2845 106084 1.31 0.12 10824 12773 10825 13.65 0 1.7170255688D-02 9.71D-09 3.41D-01 6lfa-atom-hetatm inimdgp -3 6li7-atom-hetatm 2840 114120 1.42 0.13 443 453 444 0.57 1 9.3752282486D-11 5.62D-08 1.50D-05 6lik-atom-hetatm 2736 108364 1.45 0.12 7235 8363 7236 9.21 0 2.9913068968D-03 9.91D-09 1.81D-01 6lrz-atom-hetatm inimdgp -3 6ltz-atom-hetatm 1266 47246 2.95 0.05 985 1002 986 0.52 1 9.7361019151D-11 5.68D-08 1.28D-04 6m5n-atom-hetatm 2229 88996 1.79 0.10 14921 17730 14922 15.48 0 6.9894376303D-10 9.55D-09 1.42D-01 6m6j-atom-hetatm-mod 280 15602 19.97 0.02 76 78 77 0.01 1 9.9429073882D-11 3.25D-07 2.06D-06 6m6k-atom-hetatm-mod 276 15388 20.27 0.02 74 76 75 0.01 1 1.0020596311D-11 3.36D-07 7.45D-07 6nuy-atom-hetatm inimdgp -3 6oa8-atom-hetatm inimdgp -3 6pq0-atom-hetatm 2120 89018 1.98 0.10 3540 4285 3541 3.71 1 9.0073747341D-11 1.21D-07 6.60D-05 6pup-atom-hetatm 1424 55442 2.74 0.06 363 372 364 0.23 1 3.2856611559D-11 6.55D-07 2.12D-06 6pxf-atom-hetatm 1887 76154 2.14 0.09 4541 5069 4542 3.97 0 1.0471496269D-05 9.49D-09 1.16D-01 6py1-atom-hetatm inimdgp -3 6q0p-atom-hetatm inimdgp -3 6ry4-atom-hetatm inimdgp -3 6t1z-atom-hetatm 3164 127488 1.27 0.14 7688 9017 7689 11.43 0 2.9407870670D-10 9.82D-09 1.23D-02 6tad-atom-hetatm 1724 71178 2.40 0.08 273 275 274 0.22 1 9.8383018894D-11 3.61D-08 3.95D-06 6taf-atom-hetatm inimdgp -3 6twe-atom-hetatm-mod 2635 163694 2.36 0.18 637 643 638 1.14 1 9.1464427762D-11 1.78D-07 8.01D-06 6u0j-atom-hetatm inimdgp -3 6ubh-atom-hetatm 3333 130348 1.17 0.15 1234 1279 1235 1.82 1 6.8903062598D-11 3.25D-07 3.63D-01 6ufb-atom-hetatm inimdgp -3 6ufd-atom-hetatm inimdgp -3 6veh-atom-hetatm 2522 186586 2.93 0.20 381 384 382 0.76 1 8.7423863217D-11 2.80D-07 4.54D-05 6vs9-atom-hetatm inimdgp -3 6vv6-atom-hetatm 2723 107072 1.44 0.12 391 395 392 0.47 1 7.4309724643D-11 8.50D-08 3.05D-06 6vv7-atom-hetatm 2749 109326 1.45 0.12 4434 5002 4435 5.59 1 5.6880407777D-11 3.59D-07 2.89D-04 6vv9-atom-hetatm 2750 108784 1.44 0.12 404 409 405 0.49 1 6.6998530809D-11 2.00D-07 7.49D-06 6wcr-atom-hetatm 4075 157032 0.95 0.18 6972 7906 6973 12.72 0 8.9302256201D-02 9.97D-09 1.97D-01 6wg0-atom-hetatm inimdgp -3 6yuc-atom-hetatm 2880 107366 1.29 0.12 1879 1942 1880 2.29 0 1.0922306088D-04 7.65D-09 1.19D-01 6z4c-atom-hetatm 1998 76300 1.91 0.09 270 271 271 0.23 1 9.7168661512D-11 2.20D-07 3.12D-06 6zcm-atom-hetatm 3232 135448 1.30 0.16 2131 2288 2132 3.30 1 9.6782988777D-11 5.81D-08 1.55D-04 6zcn-atom-hetatm inimdgp -3 6zd9-atom-hetatm inimdgp -3 7ckj-atom-hetatm 1733 68624 2.29 0.08 541 549 542 0.41 0 2.1401337385D-05 9.60D-09 1.96D-01 7jjl-atom-hetatm 3231 126082 1.21 0.14 5332 6097 5333 7.81 0 7.9413441103D-01 8.91D-09 4.73D-01