# 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 RT0291AL170_2 264 -8.3548 0.9079 0.9280 0.1355 1.3990 0.0000 -0.2439 1.2599 0.4548 -13.2323 -0.5415 4.1387 4.3506 4.9638 4.3470 -1.6481 -0.3809 -0.3736 -0.0977 -0.0656 0.0000 1.0000 0.0000 0.0000 2.3931 1.4801 0.0000 0.0000 0.0000 0.0424 -9.6922 -9.7393 0.2652 9.4981 5.0277 34.0272 -0.2307 -0.6001 -0.5447 -0.5150 0.2821 -0.5356 -0.5130 -0.9714 -0.3063 34.1351 11.5526 5.0437 0.2868 1.4588 0.4381 1.2771 0.0000 0 0 1.2726 -0.0018 1361.0000 -5.9950 1.0000 0.4456 -0.0011 0.1663 0.0000 1.2771 -0.5000 1.2739 -8.3548 0.8704 -0.4600 -0.5252 -1.3034 0.0000 -23.0153 264 -0.58121 -0.536398 -0.992887 -0.965517 -0.962544 -0.897436 -0.995857 -0.979021 0.147331 6.64601 1.89402 6.56553 1.88183 -89.8214 -87.4385 1361 -217.197 17.948 -0.8285 -0.7395 -0.7347 -0.6144 RT0291TS193_1 280 -11.9355 0.1386 0.1080 2.5032 1.1114 1.7592 -0.2697 1.7651 9.1355 -11.2710 -1.1228 4.0161 5.5959 5.7441 5.1770 -0.7574 -0.1491 -0.0153 -0.0008 0.0000 1.0000 0.0000 0.0000 0.0000 0.9923 2.2010 -0.1157 -0.0316 -0.0725 0.0458 -0.9466 -0.9644 0.0006 1.9168 3.1452 21.2866 0.4744 2.0204 0.4668 0.4797 0.5407 0.3884 0.4817 1.0141 0.4622 20.8989 0.8184 3.0879 5.6194 2.1439 0.7322 2.3130 -0.0154 0 0 2.3238 -0.0100 0.0000 -2.8096 0.0000 1.6344 -0.0058 0.3806 2.3581 2.3201 -0.2903 2.3043 -11.1677 0.7098 0.5163 0.5426 -0.0298 -0.0166 10.4017 280 -0.0312573 -0.0268199 -0.0912551 -0.0864198 -0.0509306 -0.0320513 -0.988358 -0.263158 0.966361 22.0231 3.09209 21.4824 3.06723 -7.94643 -8.1696 0 352.264 13.967 -0.0585 -0.0242 -0.0371 -0.022 RT0291TS261_1 234 -7.0129 0.8064 0.8140 0.2161 2.8019 0.0000 -0.3127 1.2025 0.7968 -14.6774 -0.6091 3.3788 3.2189 3.6385 3.4602 -1.3031 -0.2966 -0.2841 -0.0870 -0.0507 0.0000 1.0000 0.0000 0.0000 2.4298 1.3193 -0.3573 -0.1231 -0.4507 -0.3094 -4.6753 -4.6951 0.2442 8.4443 4.7116 31.8877 -0.2667 -0.4011 -0.3435 -0.3372 0.2735 -0.3497 -0.3360 -0.9141 -0.1910 32.0213 10.1449 4.7313 0.4929 1.3157 0.3801 -0.3849 -0.6420 0 0 0.5249 -0.2899 1279.0000 -5.7584 1.0000 3.9697 -0.3099 0.1719 0.0903 -0.3879 -0.4161 0.3838 -7.0903 0.0171 -0.3449 -0.2865 -1.0308 -0.6288 -52.8260 234 -0.450017 -0.421456 -0.937381 -0.894309 -0.745274 -0.705128 -0.954988 -0.909091 0.376206 7.7436 2.04687 7.67258 2.03765 -68.2143 -64.6799 1279 -93.186 3.167 -0.6909 -0.6227 -0.6331 -0.504 RT0291TS268_1 280 -8.4258 1.7229 1.7129 0.0710 0.3115 0.6913 -0.1791 1.7740 0.9355 -8.3613 -0.7418 3.9547 3.5811 3.7167 3.8861 -0.8194 -0.1755 -0.0981 -0.0025 0.0000 1.0000 0.0000 0.0000 0.0000 5.1626 1.7692 -0.1075 -0.0330 -0.0466 0.0396 -0.9296 -0.9378 0.6883 14.3910 6.7969 46.0007 0.1443 0.2912 0.2194 0.2157 0.3801 0.1600 0.2184 0.2441 0.2678 48.1320 19.1191 7.1118 0.4160 1.8084 0.5153 2.4395 -0.0268 0 0 2.4934 -0.0272 0.0000 -2.2231 0.0000 1.1792 -0.0291 0.3591 0.4452 2.3755 -0.3032 2.4141 -8.3484 0.2376 0.1935 0.2545 -0.2800 -0.0271 2.1059 280 -0.15751 -0.118774 -0.437362 -0.407895 -0.25293 -0.192308 -0.743253 -0.576923 0.947906 42.9183 3.7593 43.2865 3.76784 -10.3571 -10.1526 0 339.951 9.458 -0.0825 -0.0398 -0.0573 -0.0347 RT0291TS268_2 280 -9.4645 1.7821 1.8303 0.2419 0.2734 0.3084 -0.1633 1.5674 1.7871 -9.1484 -0.9234 3.7424 3.6684 3.6655 3.6973 -0.8403 -0.1842 -0.0612 -0.0112 -0.0056 1.0000 0.0000 0.0000 0.0000 4.4721 1.8211 -0.1653 -0.0500 -0.2048 -0.1094 -0.9550 -0.9666 0.6374 2.5225 3.2676 22.1148 0.3848 0.4671 0.3396 0.3321 0.4062 0.2909 0.3486 0.6276 0.3508 22.4507 2.3415 3.3172 0.9169 1.8580 0.5821 2.2814 -0.0305 0 0 2.1870 -0.0262 0.0000 -2.2592 0.0000 1.1674 -0.0227 0.4170 0.6935 2.2506 -0.3129 2.2397 -9.0968 0.3050 0.3218 0.7442 -0.0666 -0.0294 8.3518 280 -0.0751921 -0.0574713 -0.225222 -0.189873 -0.124526 -0.0961538 -0.732855 -0.46875 0.96653 22.3683 3.10765 21.8221 3.08292 -10.1786 -10.1773 0 332.595 9.458 -0.0825 -0.0398 -0.0573 -0.0347 RT0291TS268_3 280 -9.4194 1.8554 1.8466 0.1194 0.2837 0.5635 -0.1445 1.6936 1.2452 -9.0194 -1.0334 3.8287 3.5715 3.7228 3.8300 -0.7462 -0.1512 -0.0550 -0.0189 -0.0062 1.0000 0.0000 0.0000 0.0000 4.9465 1.8058 -0.1490 -0.0355 -0.1789 -0.0623 -0.9498 -0.9615 0.6676 4.7312 3.7476 25.3631 0.3398 0.8962 0.4990 0.5565 0.6374 0.4869 0.5849 1.1358 0.5537 26.3145 5.8234 3.8881 0.5100 1.8204 0.5582 2.3075 -0.0164 0 0 2.3506 -0.0171 0.0000 -2.2696 0.0000 1.4034 -0.0087 0.5755 0.5065 2.2306 -0.3097 2.4143 -8.9677 0.7723 0.2261 0.4088 0.4082 -0.0163 10.5115 280 -0.0419046 -0.0306513 -0.1108 -0.091954 -0.0450049 -0.0320513 -0.153278 -0.111111 0.961731 27.0997 3.29952 26.8517 3.29033 -9.28571 -9.15805 0 370.916 11.152 -0.0635 -0.0331 -0.0435 -0.029 RT0291TS268_4 280 -7.5419 1.8222 1.7925 0.1194 0.2817 0.7830 -0.1222 3.0447 0.7000 -7.0903 -0.4654 4.8888 4.0549 4.6098 4.7147 -0.5481 -0.1147 -0.0474 -0.0131 -0.0016 1.0000 0.0000 0.0000 0.0000 4.2089 1.8921 -0.1053 -0.0301 -0.1020 0.0151 -0.8882 -0.8947 0.6487 22.2784 11.0505 74.7889 0.2620 0.9533 0.5131 0.5809 0.4469 0.4621 0.5746 1.2657 0.5590 75.6790 29.0844 11.1821 0.2711 1.7670 0.4589 2.6141 -0.0147 0 0 2.8054 -0.0198 0.0000 -2.4455 0.0000 1.1678 -0.0167 0.5203 0.1839 2.5247 -0.2161 2.7684 -7.0194 0.7689 0.4563 0.4167 0.2507 -0.0171 14.5919 280 -0.027621 -0.0268199 -0.0213491 -0.127273 -0.0457432 -0.0448718 -0.051306 -0.21875 0.968066 65.6564 4.18443 65.5413 4.18268 -7.58929 -7.73651 0 436.463 10.320 -0.083 -0.0345 -0.0573 -0.0316 RT0291TS268_5 280 -8.9097 1.7581 1.7448 0.0968 0.2339 0.2062 -0.1874 1.9172 0.9710 -8.5742 -0.5434 4.1381 3.6068 3.9194 4.2006 -0.9238 -0.2105 -0.1060 -0.0060 -0.0022 1.0000 0.0000 0.0000 0.0000 3.7297 1.8546 -0.0632 -0.0238 -0.0089 0.0696 -0.9443 -0.9536 0.5307 8.4815 4.7224 31.9609 0.3290 0.1396 0.2155 0.2394 0.3793 0.1456 0.2300 0.1327 0.2978 33.4705 11.1196 4.9455 0.3785 1.8515 0.5464 2.3012 -0.0310 0 0 2.3684 -0.0258 0.0000 -2.9177 0.0000 1.1000 -0.0155 0.4536 0.3774 2.2206 -0.3903 2.3419 -8.6387 0.2787 0.3027 0.4309 -0.3272 -0.0372 2.6984 280 -0.182992 -0.141762 -0.516785 -0.342593 -0.254244 -0.205128 -0.75521 -0.477612 0.955275 28.1639 3.33804 28.349 3.34459 -8.48214 -8.82813 0 314.785 15.652 -0.0817 -0.0408 -0.0589 -0.0347 T0291AL044_1 262 -8.3935 0.9202 0.9363 0.1129 1.3967 0.0000 -0.2418 1.1699 0.4871 -13.3548 -0.5654 4.0476 4.2675 4.8785 4.2481 -1.6756 -0.3854 -0.3730 -0.0998 -0.0656 0.0000 1.0000 0.0000 0.0000 2.3903 1.4255 0.0000 0.0000 0.0000 0.0424 -9.6922 -9.7393 0.2737 9.4806 5.0223 33.9904 -0.2284 -0.6511 -0.5402 -0.5120 0.2868 -0.5325 -0.5106 -1.0008 -0.3083 34.1154 11.5398 5.0408 0.3027 1.4345 0.4403 1.2771 0.0000 0 0 1.2726 -0.0018 1369.0000 -6.1096 1.0000 0.4456 -0.0011 0.1598 0.0000 1.2771 -0.5065 1.2739 -8.3935 0.8361 -0.4552 -0.5143 -1.3153 0.0000 -23.0770 262 -0.571087 -0.536398 -0.992859 -0.965517 -0.945778 -0.897436 -0.995841 -0.979021 0.12933 0.733077 -0.310505 0.723318 -0.323907 -90.4464 -87.905 1369 -364.544 13.305 -0.8285 -0.7422 -0.7363 -0.6212 T0291AL044_2 268 -8.4581 1.1847 1.1646 0.0968 0.9440 0.0000 -0.1751 1.4357 0.0968 -10.2194 -0.5754 4.6652 4.7747 5.5416 4.9137 -1.5522 -0.3713 -0.3713 -0.1172 -0.0800 0.0000 0.0000 0.0000 0.0000 1.3371 1.5965 0.0000 0.0000 0.0000 0.0424 -9.6792 -9.7262 0.1982 12.4883 6.0450 40.9116 -0.2647 -0.4212 -0.4087 -0.3923 0.2133 -0.4405 -0.4097 -0.7610 -0.1966 41.1322 15.6585 6.0775 0.0555 1.6311 0.4773 1.2773 0.0000 0 0 1.2687 -0.0026 1285.0000 -5.2268 0.0000 1.4609 -0.0043 0.2130 0.0000 1.2772 -0.4742 1.2638 -8.4581 0.9253 -0.3822 -0.5579 -1.1679 0.0000 -22.5417 268 -0.439319 -0.425287 -0.829087 -0.776224 -0.727558 -0.711538 -0.829087 -0.776224 0.447439 5.45138 1.69587 5.50313 1.70532 -71.3393 -68.005 1285 -93.2815 6.878 -0.7733 -0.6261 -0.6468 -0.4935 T0291AL044_3 256 -7.9484 0.8721 0.9449 0.0452 1.3478 0.0000 -0.1659 1.2211 0.8355 -14.4516 -0.5879 4.2778 4.4540 5.1014 4.5054 -1.4639 -0.3463 -0.3457 -0.0915 -0.0557 0.0000 0.0000 0.0000 0.0000 2.6386 1.5060 0.0000 0.0000 0.0000 0.0424 -9.6857 -9.7328 0.3170 10.1636 5.2382 35.4516 -0.1905 -0.4634 -0.5216 -0.4899 0.1546 -0.5591 -0.5254 -0.8862 -0.2940 35.4639 12.3935 5.2400 0.5369 1.5034 0.4596 1.2774 0.0000 0 0 1.2695 -0.0021 1353.0000 -5.6951 0.0000 0.5594 -0.0041 0.1710 0.0000 1.2771 -0.4613 1.2637 -7.9484 0.7808 -0.4662 -0.5647 -1.2882 0.0000 -24.1534 256 -0.521305 -0.48659 -0.953632 -0.900709 -0.863335 -0.814103 -0.968503 -0.927007 0.336056 2.30276 0.834108 2.32406 0.843317 -75.4464 -71.9551 1353 -204.538 4.272 -0.7867 -0.6884 -0.6901 -0.5419 T0291AL044_4 271 -8.4903 1.2375 1.1958 0.1000 0.7280 0.0000 -0.1382 1.3939 0.9226 -14.1613 -0.5129 4.6310 4.7777 5.5200 4.8614 -1.4153 -0.3383 -0.3337 -0.1050 -0.0635 0.0000 0.0000 0.0000 0.0000 3.0035 1.6048 0.0000 0.0000 0.0000 0.0424 -9.6792 -9.7262 0.3484 10.9298 5.4914 37.1654 -0.1735 -0.4154 -0.3949 -0.3641 0.1838 -0.3961 -0.3860 -0.8533 -0.1724 37.2469 13.4736 5.5035 0.5788 1.6161 0.4812 1.2777 -0.0000 0 0 1.2702 -0.0013 1273.0000 -4.8957 0.0000 0.4060 -0.0006 0.1982 0.0000 1.2772 -0.4645 1.2678 -8.4903 0.8675 -0.4167 -0.5738 -1.1885 0.0000 -23.4504 271 -0.468452 -0.440613 -0.879102 -0.839416 -0.775804 -0.737179 -0.879399 -0.851852 0.408999 6.63939 1.89302 6.65282 1.89504 -69.1964 -66.3936 1273 -94.5047 7.808 -0.768 -0.6165 -0.6484 -0.4991 T0291AL044_5 260 -8.3290 1.0179 1.0127 0.0226 1.1733 0.0000 -0.1557 1.2310 0.0226 -13.0968 -0.5612 4.2657 4.5140 5.1755 4.5704 -1.3455 -0.3056 -0.3056 -0.0824 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0.0000 0.0000 0.0000 0.0000 2.2575 1.5780 -0.3956 -0.1358 -0.4854 -0.3325 -1.8216 -1.8248 0.2368 3.1072 3.3891 22.9368 -0.3740 -0.4787 -0.4825 -0.4776 0.3271 -0.4526 -0.4416 -0.9141 -0.2702 23.7878 3.6046 3.5148 0.0399 1.6083 0.4980 -0.7055 -0.7855 0 0 0.2480 -0.4325 108.0000 -2.9283 0.0000 -0.0681 -0.3764 0.1408 0.1065 -0.5496 -0.7161 0.2323 -9.2581 -0.5431 -0.4940 -0.5589 -1.2725 -0.6693 -69.5246 270 -0.699233 -0.632184 -0.8295 -0.778302 -0.870388 -0.826923 -0.992703 -0.962687 0.189873 2.56933 0.943644 2.11835 0.750637 -87.6786 -84.3017 108 -261.947 4.965 -0.8425 -0.7301 -0.7373 -0.5967