# cost function cost = # ( 5 * pred_nb11_2k_simple(9.65) + 5 * pred_nb11_2k(9.65) + 5 * pred_nb11_04_simple(9.65) + 5 * pred_nb11_04(9.65) + 5 * pred_nb11_06_simple(9.65) + 5 * pred_nb11_06(9.65) + 5 * pred_nb11_wmean(9.65) + 5 * pred_nb11_back(9.65) + 5 * pred_nb11_info(9.65) + 5 * pred_cb14_2k_simple(14) + 5 * pred_cb14_2k(14) + 5 * pred_cb14_04_simple(14) + 5 * pred_cb14_04(14) + 5 * pred_cb14_06_simple(14) + 5 * pred_cb14_06(14) + 5 * pred_cb14_wmean(14) + 5 * pred_cb14_back(14) + 5 * pred_cb14_info(14) + 3 * pred_alpha2k + 4 * pred_alpha04 + 5 * pred_alpha06 + 5 * pred_alpha_wmean + 5 * pred_alpha_back + 5 * pred_alpha_info + 5 * pred_CB8-sep9_06(8) + 5 * pred_CB8-sep9_06_simple(8) + 5 * pred_CB8-sep9_back(8) + 5 * pred_CB8-sep9_info(8) + 5 * pred_bys_t2k + 5 * pred_bys_t04 + 5 * pred_bys_t06 + 5 * pred_bys_wmean + 5 * pred_bys_back + 5 * pred_bys_info + 5 * pred_pb_t2k + 5 * pred_pb_t04 + 5 * pred_pb_t06 + 5 * pred_pb_wmean + 5 * pred_pb_back + 5 * pred_pb_info ) # evaluation function real_cost = # ) # cost function cost = # ) # evaluation function real_cost = # ( 50 * real_hbond + 50 * real_hbond_u + 50 * decoy_hbond + 50 * decoy_hbond_u + 10 * real_NO_hbond + 10 * real_NO_hbond_u + 10 * decoy_NO_hbond + 10 * decoy_NO_hbond_u + 0 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0 * missing_atoms ) name length pred_nb11_2k_simple pred_nb11_2k pred_nb11_04_simple pred_nb11_04 pred_nb11_06_simple pred_nb11_06 pred_nb11_wmean pred_nb11_back pred_nb11_info pred_cb14_2k_simple pred_cb14_2k pred_cb14_04_simple pred_cb14_04 pred_cb14_06_simple pred_cb14_06 pred_cb14_wmean pred_cb14_back pred_cb14_info pred_alpha2k pred_alpha04 pred_alpha06 pred_alpha_wmean pred_alpha_back pred_alpha_info pred_CB8-sep9_06 pred_CB8-sep9_06_simple pred_CB8-sep9_back pred_CB8-sep9_info pred_bys_t2k pred_bys_t04 pred_bys_t06 pred_bys_wmean pred_bys_back pred_bys_info pred_pb_t2k pred_pb_t04 pred_pb_t06 pred_pb_wmean pred_pb_back pred_pb_info cost length real_hbond real_hbond_u decoy_hbond decoy_hbond_u real_NO_hbond real_NO_hbond_u decoy_NO_hbond decoy_NO_hbond_u knot clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_cost 10S 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2gu2A 307 2.0372 3.0848 2.0836 3.1312 2.0558 3.1033 2.0286 -0.3079 -0.0846 1.5012 3.6307 1.5309 3.6603 1.5484 3.6778 1.4954 -0.4071 -0.2078 0.9194 0.8768 0.8290 0.8175 -1.2296 -0.9669 2.1782 2.1732 -0.2836 -0.0762 1.1588 1.2020 1.1794 1.1491 -0.6245 -0.4039 1.4493 1.4459 1.4918 1.4128 -0.9481 -0.5404 231.1431 307 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -7 0 -7 -100 -100 49 -895 T0289TS024_5-scwrl 307 2.1145 3.1381 2.1068 3.1303 2.0987 3.1222 2.0754 -0.2868 -0.0810 1.4970 3.6199 1.5429 3.6659 1.5684 3.6913 1.5056 -0.4135 -0.1975 1.0585 1.1364 1.0942 1.0524 -1.0718 -0.9508 2.1463 2.1463 -0.2673 -0.0712 1.7988 1.7879 1.7627 1.7317 -0.2309 -0.2900 2.2146 2.0819 2.1115 2.0623 -0.4481 -0.4091 268.4697 307 -0.284582 -0.233553 -0.808988 -0.503546 -0.463603 -0.383234 -0.888663 -0.680851 0 0.69852 7.0343 1.9508 6.49662 1.87128 -47.2313 -44.2579 0 56.9343 T0289TS024_1-scwrl 307 2.1217 3.1433 2.1164 3.1381 2.0721 3.0937 2.0661 -0.3127 -0.0852 1.5033 3.6138 1.5535 3.6640 1.5882 3.6987 1.5193 -0.4039 -0.1947 1.0057 1.0907 1.0513 1.0012 -1.1055 -0.9668 2.1674 2.1664 -0.2614 -0.0804 1.6128 1.5411 1.5902 1.5333 -0.2996 -0.3257 1.9996 1.8771 1.9382 1.8641 -0.5490 -0.4804 258.2274 307 -0.313146 -0.25 -0.778041 -0.520548 -0.52135 -0.419162 -0.870114 -0.660377 0 0.707188 7.14826 1.96687 6.64257 1.8935 -47.557 -44.7135 0 57.0158 T0289TS024_5 307 2.1145 3.1381 2.1068 3.1303 2.0987 3.1222 2.0754 -0.2868 -0.0810 1.5150 3.6324 1.5611 3.6784 1.5840 3.7013 1.5220 -0.4012 -0.1938 1.0585 1.1364 1.0942 1.0524 -1.0718 -0.9508 2.1209 2.1199 -0.3020 -0.0768 1.7988 1.7879 1.7627 1.7317 -0.2309 -0.2900 2.2146 2.0819 2.1115 2.0623 -0.4481 -0.4091 268.6042 307 -0.282178 -0.25 -0.764628 -0.481013 -0.463603 -0.383234 -0.888663 -0.680851 0 0.69852 7.04556 1.9524 6.49662 1.87128 -47.2313 -44.2579 0 59.6328 T0289TS024_1 307 2.1217 3.1433 2.1164 3.1381 2.0721 3.0937 2.0661 -0.3127 -0.0852 1.5177 3.6255 1.5578 3.6656 1.5927 3.7005 1.5260 -0.3994 -0.1883 1.0057 1.0907 1.0513 1.0012 -1.1055 -0.9668 2.1685 2.1675 -0.2654 -0.0794 1.6128 1.5411 1.5902 1.5333 -0.2996 -0.3257 1.9996 1.8771 1.9382 1.8641 -0.5490 -0.4804 258.5038 307 -0.308905 -0.259868 -0.747056 -0.461988 -0.52135 -0.419162 -0.870114 -0.660377 0 0.707188 7.09445 1.95931 6.64257 1.8935 -47.557 -44.7135 0 60.9472 T0289TS024_3-scwrl 307 2.0816 3.0808 2.0876 3.0868 2.0605 3.0597 2.0459 -0.3283 -0.0846 1.4429 3.5842 1.5013 3.6426 1.5330 3.6743 1.4638 -0.4666 -0.2237 1.1172 1.2083 1.1709 1.1263 -1.0662 -0.9325 2.1353 2.1342 -0.3170 -0.0808 1.7352 1.7201 1.7265 1.6814 -0.2432 -0.3154 2.2293 2.1748 2.2414 2.1510 -0.3919 -0.4303 266.6398 307 -0.30722 -0.240132 -0.785568 -0.486667 -0.502874 -0.401198 -0.866758 -0.676768 0 0.747061 6.87503 1.9279 6.20449 1.82527 -49.1042 -45.9756 0 61.1116 T0289TS024_2-scwrl 307 2.0985 3.1312 2.0941 3.1268 2.0805 3.1133 2.0576 -0.2992 -0.0796 1.4712 3.5647 1.4829 3.5764 1.5375 3.6310 1.4715 -0.4459 -0.2022 1.1267 1.1965 1.1667 1.1240 -1.0010 -0.8981 2.1666 2.1666 -0.2921 -0.0802 1.7268 1.6983 1.7001 1.6629 -0.2014 -0.3074 2.0488 1.9032 2.0032 1.9084 -0.5252 -0.4664 262.7337 307 -0.333538 -0.266447 -0.767404 -0.529412 -0.522517 -0.431138 -0.884802 -0.705882 0 0.7321 7.50648 2.01577 6.97113 1.94178 -46.9055 -44.5219 0 63.5143 T0289TS024_2 307 2.0985 3.1312 2.0941 3.1268 2.0805 3.1133 2.0576 -0.2992 -0.0796 1.4792 3.5647 1.5043 3.5898 1.5545 3.6400 1.4856 -0.4375 -0.2053 1.1267 1.1965 1.1667 1.1240 -1.0010 -0.8981 2.1433 2.1433 -0.3102 -0.0836 1.7268 1.6983 1.7001 1.6629 -0.2014 -0.3074 2.0488 1.9032 2.0032 1.9084 -0.5252 -0.4664 262.8352 307 -0.319615 -0.269737 -0.765869 -0.491018 -0.522517 -0.431138 -0.884802 -0.705882 0 0.7321 7.46701 2.01049 6.97113 1.94178 -46.9055 -44.5219 0 65.8578 T0289TS024_3 307 2.0816 3.0808 2.0876 3.0868 2.0605 3.0597 2.0459 -0.3283 -0.0846 1.4457 3.5815 1.5051 3.6408 1.5378 3.6735 1.4690 -0.4611 -0.2145 1.1172 1.2083 1.1709 1.1263 -1.0662 -0.9325 2.1338 2.1338 -0.3079 -0.0815 1.7352 1.7201 1.7265 1.6814 -0.2432 -0.3154 2.2293 2.1748 2.2414 2.1510 -0.3919 -0.4303 266.8023 307 -0.308715 -0.256579 -0.696676 -0.450867 -0.502874 -0.401198 -0.866758 -0.676768 0 0.747061 6.80269 1.91732 6.20449 1.82527 -49.1042 -45.9756 0 66.0789 T0289TS024_4-scwrl 307 2.1246 3.1643 2.1195 3.1592 2.1011 3.1408 2.0817 -0.2773 -0.0816 1.4849 3.5986 1.5305 3.6443 1.5833 3.6970 1.5040 -0.4209 -0.2041 1.0593 1.1771 1.1622 1.0846 -1.0604 -0.9351 2.1894 2.1884 -0.2442 -0.0673 1.7799 1.7297 1.7548 1.7004 -0.2454 -0.3100 2.2233 2.1504 2.2082 2.1077 -0.4246 -0.4220 270.4853 307 -0.280763 -0.233553 -0.711066 -0.5 -0.496837 -0.407186 -0.823826 -0.68 0 0.719 7.3157 1.99002 6.80608 1.91782 -46.9055 -44.3474 0 69.3848 T0289TS248_2-scwrl 307 2.1468 3.1844 2.1496 3.1872 2.1569 3.1945 2.1175 -0.2452 -0.0799 1.5391 3.6501 1.5795 3.6905 1.6129 3.7239 1.5422 -0.3778 -0.1964 1.3892 1.4820 1.4678 1.3999 -0.8710 -0.8635 2.2402 2.2383 -0.2292 -0.0663 1.7069 1.6733 1.6939 1.6310 -0.1818 -0.2853 2.2922 2.1775 2.1690 2.1241 -0.3450 -0.3895 280.8883 307 -0.31364 -0.282895 -0.600388 -0.518072 -0.499536 -0.45509 -0.678137 -0.684685 0 0.738028 7.13433 1.96492 6.47596 1.8681 -46.4169 -44.5113 0 72.5681 T0289TS267_2 307 2.1859 3.2046 2.1825 3.2012 2.1431 3.1619 2.1317 -0.2514 -0.0765 1.5195 3.6598 1.5559 3.6962 1.5802 3.7205 1.5219 -0.4200 -0.2105 1.3702 1.5779 1.4979 1.4339 -0.8509 -0.8450 2.2612 2.2602 -0.2343 -0.0666 1.7855 1.7141 1.7442 1.6855 -0.2061 -0.3044 2.2462 2.1264 2.1278 2.0860 -0.3515 -0.4152 281.4292 307 -0.332337 -0.305921 -0.641808 -0.497326 -0.494223 -0.449102 -0.84868 -0.681818 1 0.746574 7.50751 2.0159 6.92692 1.93542 -45.8469 -43.6444 21 74.8349 T0289TS025_1-scwrl 307 2.1417 3.1790 2.1406 3.1779 2.1404 3.1777 2.1080 -0.2509 -0.0771 1.5237 3.6635 1.6170 3.7568 1.6452 3.7850 1.5661 -0.3637 -0.1939 1.2397 1.3531 1.3441 1.2636 -0.9104 -0.8867 2.2620 2.2620 -0.2050 -0.0703 1.9655 1.8975 1.9561 1.8750 -0.0385 -0.2885 2.3052 2.2147 2.2593 2.1774 -0.3969 -0.4171 285.6635 307 -0.289981 -0.240132 -0.685159 -0.506944 -0.493946 -0.407186 -0.831458 -0.693878 0 0.73949 7.44242 2.0072 6.9177 1.93408 -45.684 -43.3258 0 76.787 T0289TS050_1-scwrl 307 2.1417 3.1790 2.1406 3.1779 2.1404 3.1777 2.1080 -0.2509 -0.0771 1.5237 3.6635 1.6170 3.7568 1.6452 3.7850 1.5661 -0.3637 -0.1939 1.2397 1.3531 1.3441 1.2636 -0.9104 -0.8867 2.2620 2.2620 -0.2050 -0.0703 1.9655 1.8975 1.9561 1.8750 -0.0385 -0.2885 2.3052 2.2147 2.2593 2.1774 -0.3969 -0.4171 285.6635 307 -0.289981 -0.240132 -0.685159 -0.506944 -0.493946 -0.407186 -0.831458 -0.693878 0 0.73949 7.44242 2.0072 6.9177 1.93408 -45.684 -43.3258 0 76.787 T0289TS025_3-scwrl 307 2.1847 3.2068 2.1862 3.2083 2.1798 3.2019 2.1500 -0.2261 -0.0758 1.5433 3.6777 1.6121 3.7465 1.6427 3.7771 1.5673 -0.3764 -0.2027 1.2030 1.3704 1.3346 1.2547 -0.9361 -0.9005 2.2538 2.2538 -0.1831 -0.0660 1.8281 1.8036 1.8062 1.7620 -0.0682 -0.2799 2.3811 2.2900 2.2767 2.2361 -0.2881 -0.3691 286.0575 307 -0.304942 -0.243421 -0.777849 -0.5 -0.492583 -0.401198 -0.894662 -0.72043 0 0.752391 7.61845 2.03057 7.08379 1.95781 -44.4625 -42.3264 0 77.0943 T0289TS024_4 307 2.1246 3.1643 2.1195 3.1592 2.1011 3.1408 2.0817 -0.2773 -0.0816 1.4868 3.5932 1.5212 3.6276 1.5743 3.6807 1.4972 -0.4311 -0.2113 1.0593 1.1771 1.1622 1.0846 -1.0604 -0.9351 2.1759 2.1759 -0.2549 -0.0696 1.7799 1.7297 1.7548 1.7004 -0.2454 -0.3100 2.2233 2.1504 2.2082 2.1077 -0.4246 -0.4220 269.8962 307 -0.278673 -0.233553 -0.624253 -0.420118 -0.496837 -0.407186 -0.823826 -0.68 0 0.719 7.2948 1.98716 6.80608 1.91782 -46.9055 -44.3474 0 77.7239 T0289TS248_2 307 2.1468 3.1844 2.1496 3.1872 2.1569 3.1945 2.1175 -0.2452 -0.0799 1.5585 3.6655 1.6001 3.7071 1.6332 3.7402 1.5603 -0.3564 -0.1857 1.3892 1.4820 1.4678 1.3999 -0.8710 -0.8635 2.2442 2.2423 -0.2225 -0.0630 1.7069 1.6733 1.6939 1.6310 -0.1818 -0.2853 2.2922 2.1775 2.1690 2.1241 -0.3450 -0.3895 281.7708 307 -0.313136 -0.289474 -0.515041 -0.483516 -0.499536 -0.45509 -0.678137 -0.684685 0 0.738028 7.11538 1.96226 6.47596 1.8681 -46.4169 -44.5113 0 78.1664 T0289TS025_1 307 2.1417 3.1790 2.1406 3.1779 2.1404 3.1777 2.1080 -0.2509 -0.0771 1.5306 3.6682 1.6187 3.7563 1.6418 3.7794 1.5672 -0.3600 -0.1880 1.2397 1.3531 1.3441 1.2636 -0.9104 -0.8867 2.2531 2.2521 -0.2128 -0.0707 1.9655 1.8975 1.9561 1.8750 -0.0385 -0.2885 2.3052 2.2147 2.2593 2.1774 -0.3969 -0.4171 285.6002 307 -0.290626 -0.243421 -0.706662 -0.445783 -0.493946 -0.407186 -0.831458 -0.693878 0 0.73949 7.43312 2.00595 6.9177 1.93408 -45.684 -43.3258 0 78.5295 T0289TS050_1 307 2.1417 3.1790 2.1406 3.1779 2.1404 3.1777 2.1080 -0.2509 -0.0771 1.5306 3.6682 1.6187 3.7563 1.6418 3.7794 1.5672 -0.3600 -0.1880 1.2397 1.3531 1.3441 1.2636 -0.9104 -0.8867 2.2531 2.2521 -0.2128 -0.0707 1.9655 1.8975 1.9561 1.8750 -0.0385 -0.2885 2.3052 2.2147 2.2593 2.1774 -0.3969 -0.4171 285.6002 307 -0.290626 -0.243421 -0.706662 -0.445783 -0.493946 -0.407186 -0.831458 -0.693878 0 0.73949 7.43312 2.00595 6.9177 1.93408 -45.684 -43.3258 0 78.5295 T0289TS664_3 307 2.1650 3.1824 2.1622 3.1796 2.1546 3.1721 2.1272 -0.2454 -0.0796 1.5327 3.6742 1.5900 3.7315 1.6315 3.7730 1.5519 -0.3827 -0.2064 1.1240 1.2729 1.2247 1.1630 -0.8399 -0.8150 2.2407 2.2398 -0.2232 -0.0706 2.1074 2.1083 2.0812 2.0475 -0.0075 -0.2459 2.3807 2.3486 2.3669 2.2943 -0.1870 -0.3466 291.3681 307 -0.298663 -0.243421 -0.706794 -0.521127 -0.490387 -0.389222 -0.925224 -0.730337 0 0.746897 7.56114 2.02302 7.10982 1.96148 -44.4625 -42.1245 0 78.5904 T0289TS675_1 307 2.1650 3.1824 2.1622 3.1796 2.1546 3.1721 2.1272 -0.2454 -0.0796 1.5327 3.6742 1.5900 3.7315 1.6315 3.7730 1.5519 -0.3827 -0.2064 1.1240 1.2729 1.2247 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