# cost function cost = # ( 0 * CAContact(8) + 0 * alpha + 0 * alpha_prev + 0 * backbone_clashes + 0 * bad_peptide + 0 * break + 0 * bystroff + 0 * cb14(14) + 0 * clashes + 0 * contact(8) + 0 * contact_order + 0 * dry12(12) + 0 * dry5(5) + 0 * dry6.5(6.5) + 0 * dry8(8) + 0 * hbond_dist + 0 * hbond_geom + 0 * hbond_geom_backbone + 0 * hbond_geom_beta + 0 * hbond_geom_beta_pair + 0 * is_align + 0 * knot + 0 * maybe_metal + 0 * maybe_ssbond + 0 * n_ca_c + 0 * near_backbone(9.65) + 0 * nn1000_constraint + 0 * nn700_constraint + 0 * nn75_constraint + 0 * nn75_constraint_9 + 0 * noncontacts + 0 * noncontacts_bonus + 0 * old_n_ca_c + 0 * phobic_fit + 0 * phobic_norm + 0 * phobic_radius + 0 * pred_CB8_sep9_back(8) + 0 * pred_bys_back + 0 * pred_n_notor2_back + 0 * pred_n_notor_back + 0 * pred_n_sep_back + 0 * pred_o_notor2_back + 0 * pred_o_notor_back + 0 * pred_pb_back + 0 * pred_str4_back + 0 * radius + 0 * radius_fit + 0 * radius_norm + 0 * soft_clashes + 0 * way_back(8.9) + 0 * wet6.5(6.5, /log(length)) + 0 * align_constraints_meta02 + 0 * align_bonus_constraints_meta02 + 0 * non_contacts_constraints_meta02 + 0 * non_contacts_bonus_constraints_meta02 + 0 * rejected_constraints_meta02 + 0 * rejected_bonus_constraints_meta02 + 0.000853992 * missing_atoms + 2.17017e-05 * sidechain + 1.48294 * deep_knot + 0.25592 * sheet_constraint + 6.07784 * rejected_bonus + 2.40196 * pred_o_sep_back + 1.51318 * sidechain_clashes + 1.0601 * align_constraint + 5.92238 * hbond_count + 3.36005 * rejected_constraint + 1.02884 * CBContact(8) + 0.222048 * ehl2_constraint + 9.23897 * pred_nb11_back(9.65) + 8.68011 * pred_cb14_back(14) + 8.92183 * pred_alpha_back + 49.8329 * align_bonus ) # 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 + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0 * missing_atoms ) name length-copy CAContact alpha alpha_prev backbone_clashes bad_peptide break bystroff cb14 clashes contact contact_order dry12 dry5 dry6.5 dry8 hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair is_align knot maybe_metal maybe_ssbond n_ca_c near_backbone nn1000_constraint nn700_constraint nn75_constraint nn75_constraint_9 noncontacts noncontacts_bonus old_n_ca_c phobic_fit phobic_norm phobic_radius pred_CB8_sep9_back pred_bys_back pred_n_notor2_back pred_n_notor_back pred_n_sep_back pred_o_notor2_back pred_o_notor_back pred_pb_back pred_str4_back radius radius_fit radius_norm soft_clashes way_back wet6.5 align_constraints_meta02 align_bonus_constraints_meta02 non_contacts_constraints_meta02 non_contacts_bonus_constraints_meta02 rejected_constraints_meta02 rejected_bonus_constraints_meta02 missing_atoms-copy sidechain deep_knot sheet_constraint rejected_bonus pred_o_sep_back sidechain_clashes align_constraint hbond_count rejected_constraint CBContact ehl2_constraint pred_nb11_back pred_cb14_back pred_alpha_back align_bonus 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 clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_cost sim_RMSD sim_TM sim_MaxSub sim_GDT_TS sim_GDT_HA 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 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 N N N N N RT0378TS074_1 242 -9.2047 1.0804 1.0433 0.1378 0.5987 0.0000 -0.0674 1.3411 1.1181 -9.3937 -0.8419 3.4437 3.1145 3.1668 3.2699 -2.1313 -0.5042 -0.3422 -0.1262 -0.1086 0.0000 1.0000 0.0000 0.0000 1.9743 1.6717 -0.4586 -0.1793 -0.5618 -0.3922 -1.5290 -1.5339 0.2512 4.1413 3.6134 22.8840 -0.2979 -0.1655 -0.5633 -0.5607 0.1498 -0.5873 -0.5769 -0.7533 0.1316 23.5791 4.8698 3.7232 0.4936 1.7031 0.5630 -0.3551 -0.5388 0 0 0.5256 -0.2500 62.0000 -1.1182 1.0000 -0.0654 -0.1056 0.1709 0.4291 -0.0964 -0.6969 1.2144 -9.5039 -0.2953 -0.1917 -0.2851 -0.9570 -0.4504 -43.2826 242 -0.477733 -0.42723 -0.568976 -0.517045 -0.665336 -0.604651 -0.679411 -0.644628 0.547256 5.61511 1.72546 4.90204 1.58965 -62.9 -59.4601 62 -30.3177 3.544 -0.2754 -0.1842 -0.2177 -0.1467 RT0378TS074_2 242 -9.2992 1.1460 1.1039 0.1378 0.6019 0.0000 -0.0987 1.3536 1.1614 -9.3307 -0.8172 3.4252 3.0811 3.1536 3.2987 -2.0470 -0.4922 -0.3511 -0.1292 -0.1096 0.0000 1.0000 0.0000 0.0000 2.3406 1.6889 -0.4587 -0.1804 -0.5622 -0.3988 -1.5286 -1.5333 0.2896 4.2875 3.6462 23.0917 -0.2672 -0.2866 -0.5471 -0.5614 0.1332 -0.5870 -0.5708 -0.7445 0.1429 23.8910 5.1588 3.7724 0.5136 1.6830 0.5634 -0.3409 -0.5373 0 0 0.5380 -0.2461 62.0000 -1.0534 1.0000 -0.0765 -0.1057 0.1827 0.4528 -0.0880 -0.6929 1.2229 -9.5354 -0.3199 -0.1538 -0.2321 -1.0388 -0.4534 -43.2718 242 -0.460742 -0.41784 -0.598878 -0.511494 -0.642299 -0.604651 -0.655703 -0.634146 0.546317 5.36899 1.68064 4.50769 1.50579 -63 -59.4513 62 -34.0077 3.709 -0.2717 -0.1778 -0.2116 -0.1358 RT0378TS074_3 242 -9.2047 1.0312 0.9925 0.1457 0.6298 0.0000 -0.0763 1.3579 1.0827 -9.3465 -0.8442 3.4377 3.1099 3.2035 3.2797 -1.9340 -0.4686 -0.3396 -0.1194 -0.0961 0.0000 1.0000 0.0000 0.0000 2.0124 1.6785 -0.4677 -0.1829 -0.5690 -0.4031 -1.5288 -1.5337 0.2547 4.1716 3.6202 22.9268 -0.2869 -0.2098 -0.5708 -0.5750 0.1517 -0.5867 -0.5629 -0.7446 0.1208 23.6306 4.9177 3.7313 0.4808 1.6926 0.5638 -0.3555 -0.5375 0 0 0.5260 -0.2485 62.0000 -1.4451 1.0000 -0.0619 -0.1056 0.1854 0.4291 -0.0974 -0.6693 1.2122 -9.4961 -0.2758 -0.1939 -0.2664 -0.9751 -0.4487 -43.0153 242 -0.461039 -0.413146 -0.663997 -0.52071 -0.657631 -0.604651 -0.725371 -0.634146 0.548198 5.60536 1.72372 4.85011 1.579 -62.9 -59.4642 62 -34.1867 3.537 -0.2766 -0.1851 -0.2188 -0.1458 RT0378TS074_4 242 -9.2205 0.9772 0.9730 0.1220 0.5907 0.0000 -0.1180 1.3561 1.1614 -9.3858 -0.8349 3.4173 3.1122 3.1764 3.2839 -2.0175 -0.4885 -0.3372 -0.1179 -0.1019 0.0000 1.0000 0.0000 0.0000 2.3932 1.6642 -0.4563 -0.1781 -0.5586 -0.3933 -1.5288 -1.5334 0.2858 4.2587 3.6397 23.0506 -0.2798 -0.2231 -0.5200 -0.5289 0.1875 -0.5768 -0.5771 -0.7329 0.1192 23.8588 5.1291 3.7674 0.4916 1.6836 0.5626 -0.3412 -0.5310 0 0 0.5327 -0.2438 62.0000 -1.2104 1.0000 -0.0088 -0.1048 0.2270 0.4528 -0.0829 -0.6850 1.2234 -9.4882 -0.2902 -0.1771 -0.2261 -0.9857 -0.4452 -42.3138 242 -0.464057 -0.413146 -0.624909 -0.51462 -0.64488 -0.589147 -0.709557 -0.638655 0.541647 5.1953 1.64775 4.31483 1.46206 -63.3 -59.6585 62 -39.7549 3.507 -0.2762 -0.1836 -0.2175 -0.1388 RT0378TS239_3 219 -8.2362 0.9129 0.9021 0.0945 1.5203 0.0000 -0.1420 1.1911 0.1299 -9.1496 -0.7678 3.7410 3.7612 4.0228 3.8516 -1.2937 -0.3057 -0.3057 -0.1312 -0.0992 0.0000 1.0000 0.0000 0.0000 2.8837 1.4374 -0.5075 -0.2039 -0.6240 -0.4603 -3.2934 -3.3046 0.3253 18.5593 8.7873 55.6501 -0.3283 -0.3117 -0.4925 -0.5127 0.1120 -0.4623 -0.4399 -0.6504 0.1732 55.0921 23.5555 8.6992 0.0520 1.4706 0.4798 -0.4651 -0.6074 0 0 0.6786 -0.1870 865.0000 -4.8582 1.0000 -0.0793 -0.1111 0.2271 0.0000 -0.2259 -0.4370 1.2148 -8.3858 -0.3108 -0.2850 -0.2621 -1.0860 -0.5157 -45.6671 219 -0.373644 -0.361502 -0.817827 -0.7 -0.612452 -0.596899 -0.817827 -0.7 0.521583 3.9268 1.36782 3.85712 1.34992 -58.8 -54.7939 865 -60.8263 4.234 -0.6601 -0.4726 -0.5531 -0.3789 RT0378TS239_4 148 -5.4409 0.5805 0.5478 0.0827 4.3119 0.0000 -0.3595 0.8396 0.0866 -7.7480 -0.6581 2.5974 2.5522 2.7650 2.6749 -1.0481 -0.2495 -0.2495 -0.0591 -0.0434 0.0000 1.0000 0.0000 0.0000 2.3157 0.9757 -0.4126 -0.1654 -0.5332 -0.3892 -7.0226 -7.0531 0.3042 14.5310 6.8557 43.4176 -0.1656 -0.0046 -0.3275 -0.3511 0.1864 -0.2992 -0.2698 -0.2187 0.2613 43.4112 18.3084 6.8547 0.0508 1.0033 0.3149 -0.0060 -0.4359 0 0 0.9009 -0.1066 1216.0000 -7.0704 1.0000 0.6824 -0.0642 0.2500 0.0000 0.1128 -0.3110 1.1701 -5.6378 0.6151 -0.1929 -0.0904 -0.7236 -0.3965 -29.3317 148 -0.322255 -0.295775 -0.820987 -0.797468 -0.528218 -0.488372 -0.820987 -0.797468 0.609967 4.75924 1.56009 4.76963 1.56227 -46.1 -43.6956 1216 -4.50564 4.824 -0.5126 -0.4267 -0.4281 -0.3071 RT0378TS239_5 143 -5.1811 0.6477 0.6165 0.0827 4.4451 0.0000 -0.2228 0.7876 0.1260 -8.6457 -0.7059 2.5171 2.5349 2.6836 2.5751 -0.8692 -0.2077 -0.2077 -0.0734 -0.0662 0.0000 1.0000 0.0000 0.0000 4.1086 0.9884 -0.3772 -0.1413 -0.4959 -0.3553 -7.2406 -7.2723 0.4760 11.9024 5.8306 36.9253 -0.1154 0.2977 -0.1624 -0.1960 0.1228 -0.1525 -0.1038 0.1296 0.3842 36.7953 14.6675 5.8101 0.0614 0.9833 0.3163 0.1753 -0.3265 0 0 0.9263 -0.0887 1242.0000 -6.3538 1.0000 0.6770 -0.0590 0.1879 0.0000 0.2488 -0.2717 1.1899 -5.4409 0.8362 -0.0019 0.0700 -0.4937 -0.3165 -19.5389 143 -0.25137 -0.215962 -0.671819 -0.657143 -0.412028 -0.356589 -0.699711 -0.666667 0.69298 3.19944 1.16298 3.09142 1.12863 -41.9 -39.3171 1242 20.7774 2.873 -0.4936 -0.3973 -0.4124 -0.2884 RT0378TS273_1 250 -8.5433 1.5244 1.5001 0.0000 0.4377 0.5734 0.0189 1.5141 0.0000 -8.3780 -0.7199 3.8018 3.4293 3.5511 3.7705 -1.7862 -0.4410 -0.2319 -0.0813 -0.0518 1.0000 1.0000 0.0000 0.0000 1.9365 1.6860 -0.4682 -0.1698 -0.5872 -0.4055 -0.9628 -0.9631 0.2739 8.8825 4.8406 30.6555 -0.2596 -0.1883 -0.1510 -0.1504 0.4336 -0.1689 -0.1861 -0.4792 0.3716 30.9484 10.8569 4.8868 0.0000 1.7088 0.5529 -0.2160 -0.4496 0 0 0.9918 -0.1591 0.0000 -1.2647 1.0000 -0.0258 -0.0931 0.2427 0.0000 -0.0167 -0.5984 1.5028 -8.5669 -0.2193 -0.2249 -0.0778 -0.8272 -0.3890 -35.4020 250 -0.364615 -0.333333 -0.416194 -0.47651 -0.468281 -0.434109 -0.685103 -0.651163 0.596564 23.3128 3.149 22.7298 3.12368 -46.2 -43.2573 0 131.862 2.886 -0.2957 -0.2319 -0.248 -0.1703 RT0378TS490_1 250 -9.9843 1.2456 1.2327 0.0433 0.2168 0.0130 0.1084 1.4065 0.6339 -9.8740 -0.8054 3.5718 3.3086 3.3463 3.4729 -1.9884 -0.4621 -0.3408 -0.1175 -0.0930 1.0000 1.0000 0.0000 0.0000 3.3444 1.7561 -0.5318 -0.2230 -0.6477 -0.4897 -0.9745 -0.9759 0.3373 2.7206 3.3084 20.9520 -0.4819 -0.3744 -0.6909 -0.6806 0.1131 -0.5649 -0.5293 -0.7643 0.0793 21.5455 2.8913 3.4021 0.1229 1.8544 0.5738 -0.5695 -0.6631 0 0 0.6142 -0.1969 0.0000 -0.6748 1.0000 -0.2252 -0.1148 0.2720 0.3543 -0.2982 -0.7008 1.2214 -10.1496 -0.4849 -0.3635 -0.4123 -1.1575 -0.5455 -53.4453 250 -0.436924 -0.474178 -0.749914 -0.570621 -0.657866 -0.705426 -0.813065 -0.716535 0.542031 5.91297 1.77715 5.04282 1.61796 -57.3 -54.1573 0 -32.8228 6.224 -0.2166 -0.142 -0.1703 -0.1073 T0378AL044_1 157 -5.6614 0.7263 0.7695 0.0118 3.9657 0.0000 -0.0846 0.9245 0.0118 -8.6457 -0.6043 3.1394 3.2009 3.5840 3.2541 -0.9902 -0.2306 -0.2306 -0.0621 -0.0379 0.0000 0.0000 0.0000 0.0000 2.7298 1.1589 0.0000 0.0000 0.0000 0.0481 -9.6754 -9.7275 0.2830 20.9818 10.2019 64.6092 0.2602 0.3575 0.3500 0.3991 0.6173 0.3558 0.4271 0.4129 0.5201 65.5259 27.3747 10.3467 0.0010 1.1888 0.3419 1.2830 0.0000 0 0 1.2762 -0.0003 1329.0000 -5.8511 0.0000 1.6107 -0.0002 0.6304 0.0000 1.2845 -0.3031 1.2787 -5.6614 1.1990 0.2165 0.3459 -0.4231 0.0000 2.5914 157 -0.225272 -0.197183 -0.653516 -0.545455 -0.369251 -0.325581 -0.653516 -0.545455 0.814906 8.62174 2.15429 8.68639 2.16176 -32 -30.4841 1329 140.741 8.819 -0.3754 -0.2602 -0.2917 -0.1998 T0378AL044_2 151 -5.5039 0.6158 0.5993 0.0433 4.1764 0.0000 -0.1468 0.9194 1.0472 -11.8189 -0.6570 3.0231 3.2391 3.5047 3.0813 -0.9474 -0.2161 -0.2134 -0.0619 -0.0279 0.0000 1.0000 0.0000 0.0000 3.5324 1.1078 0.0000 0.0000 0.0000 0.0481 -9.6777 -9.7299 0.3200 13.8293 6.5656 41.5803 0.2893 0.4147 0.3634 0.3864 0.6617 0.3811 0.4347 0.3583 0.5724 42.1355 17.6516 6.6533 0.7392 1.1231 0.3232 1.2790 0.0000 0 0 1.2762 -0.0004 1353.0000 -6.2080 1.0000 1.6878 -0.0003 0.6239 0.0000 1.2802 -0.2953 1.2790 -5.5039 1.3893 0.1543 0.3229 -0.4583 0.0000 3.2583 151 -0.224451 -0.197183 -0.687459 -0.552632 -0.367904 -0.325581 -0.688596 -0.56 0.83279 9.43228 2.24414 9.46124 2.2472 -29.5 -28.0636 1353 152.448 9.352 -0.3954 -0.309 -0.3346 -0.258 T0378AL044_3 131 -4.6772 0.6700 0.6570 0.0276 4.8918 0.0000 -0.1972 0.7620 0.0276 -8.0630 -0.5775 2.6891 2.7608 3.0008 2.7021 -0.7015 -0.1595 -0.1595 -0.0459 -0.0283 0.0000 0.0000 0.0000 0.0000 3.3190 0.9749 0.0000 0.0000 0.0000 0.0481 -9.6754 -9.7275 0.2823 19.4645 9.2914 58.8427 0.2633 0.5943 0.5421 0.5256 0.6911 0.5339 0.5447 0.8404 0.6701 59.6001 25.2874 9.4110 0.0050 0.9715 0.2652 1.2817 0.0000 0 0 1.2759 -0.0006 1433.0000 -6.0845 0.0000 1.7317 -0.0004 0.6636 0.0000 1.2831 -0.2402 1.2783 -4.6772 1.4412 0.2009 0.3481 -0.2141 0.0000 5.9670 131 -0.148041 -0.126761 -0.615663 -0.442623 -0.242658 -0.209302 -0.615663 -0.442623 0.902053 11.5357 2.44544 11.5642 2.44791 -21.5 -21.0287 1433 215.153 12.056 -0.2655 -0.187 -0.219 -0.1654 T0378AL044_4 48 -1.7402 0.2027 0.1856 0.0669 8.1757 0.0000 -0.5019 0.2821 0.1417 -9.0236 -0.4070 1.0246 1.0170 1.0535 0.9765 -0.2743 -0.0656 -0.0656 -0.0150 -0.0126 0.0000 1.0000 0.0000 0.0000 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0.4469 0.0000 1.2771 -0.0945 1.2773 -1.6299 1.9762 0.1196 0.3569 -0.1915 0.0000 9.4677 49 -0.139793 -0.0938967 -0.935842 -0.833333 -0.22914 -0.155039 -0.935842 -0.833333 0.950377 2.681 0.98619 2.85383 1.04866 -15.9 -15.6215 1761 102.854 2.739 -0.1717 -0.1501 -0.1565 -0.123 T0378AL170_1 241 -9.3307 0.9521 0.8998 0.1063 0.6407 0.0000 -0.0624 1.3093 1.1102 -13.1890 -0.7636 4.6368 4.8905 5.4411 4.8572 -1.6267 -0.3814 -0.3788 -0.1457 -0.1092 0.0000 1.0000 0.0000 0.0000 2.8579 1.6668 -0.0049 -0.0013 -0.0073 0.0443 -9.6529 -9.7048 0.3278 11.4220 5.6605 35.8482 -0.2764 -0.1987 -0.5970 -0.5550 0.1438 -0.5211 -0.4908 -0.6818 0.1837 35.8455 14.0916 5.6601 0.7787 1.7396 0.5239 1.2588 -0.0072 0 0 1.2741 -0.0004 977.0000 -5.1884 1.0000 0.3645 -0.0004 0.3268 0.0000 1.2604 -0.5197 1.2792 -9.3307 0.4330 -0.2617 -0.4034 -1.0605 -0.0057 -19.4204 241 -0.420728 -0.422535 -0.769168 -0.681818 -0.689629 -0.697674 -0.770007 -0.687023 0.495346 4.08425 1.40714 4.14764 1.42254 -58.1 -54.0977 977 -64.3584 2.921 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