# 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 T0363AL044_1 45 -2.9691 0.3440 0.3649 1.0000 6.3636 0.0000 -0.3973 1.2630 1.7216 -12.2062 -0.8556 3.0461 2.7553 3.2981 3.0325 -0.4467 -0.0792 -0.0489 -0.0294 -0.0153 0.0000 1.0000 0.0000 0.0000 2.6377 0.8266 0.0000 0.0000 0.0000 0.0000 -9.4856 -9.5715 0.1724 5.4859 3.9262 18.0397 0.3059 0.8851 0.1543 0.2760 0.2376 0.1164 0.2132 0.6203 0.8872 17.9880 5.9746 3.9149 1.0553 0.8507 0.2403 1.2771 0.0000 0 0 1.2771 0.0000 612.0000 -4.7015 1.0000 1.9389 0.0000 0.1410 0.0000 1.2771 -0.1649 1.2771 -2.9691 1.8875 0.3318 0.4743 -0.0596 0.0000 11.5228 45 -0.0507184 -0.0212766 -0.0262377 -0.0833333 -0.101257 -0.0416667 -0.0262377 -0.0833333 0.939938 9.94783 2.29735 10.0539 2.30796 -20.4545 -19.5285 612 286.048 7.598 -0.1833 -0.1235 -0.1959 -0.1088 T0363AL044_2 24 -1.3402 0.0170 0.0222 0.2577 8.2097 0.0000 -0.4144 1.1093 0.2577 -4.8660 -0.2747 1.9066 1.4592 1.7174 1.6839 -0.2739 -0.0636 -0.0636 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 3.2257 0.5395 0.0000 0.0000 0.0000 0.0000 -9.4856 -9.5715 0.2499 12.7554 6.1453 28.2356 0.1186 0.8229 0.2128 0.2842 0.3801 0.0832 0.1752 0.9085 0.6974 30.3414 17.4864 6.6036 0.1476 0.4057 0.1048 1.2771 0.0000 0 0 1.2771 0.0000 696.0000 -6.2797 0.0000 2.3219 0.0000 0.1738 0.0000 1.2771 -0.0825 1.2771 -1.3402 2.3535 0.2094 0.3308 -0.1109 0.0000 9.7231 24 -0.137501 -0.0851064 -0.677317 -0.5 -0.274513 -0.166667 -0.677317 -0.5 0.968424 9.3534 2.23574 9.4559 2.24664 -15.2597 -14.9462 696 222.948 8.294 -0.0994 -0.0933 -0.1201 -0.0902 T0363AL044_3 46 -2.9278 0.1950 0.1900 0.5052 6.3887 0.0000 -0.3534 1.3421 0.5052 -6.1856 -0.8895 3.2005 2.8973 3.3736 3.1002 -0.5413 -0.1245 -0.1245 -0.0378 -0.0289 0.0000 1.0000 0.0000 0.0000 2.5207 0.8754 0.0000 0.0000 0.0000 0.0000 -9.4831 -9.5689 0.1973 12.9167 6.2066 28.5177 0.3291 0.9083 0.0421 0.1173 0.1578 0.0012 0.1097 1.1490 0.7343 29.3097 16.7247 6.3790 0.2735 0.8973 0.2507 1.2771 0.0000 0 0 1.2772 0.0000 608.0000 -5.6404 1.0000 1.8050 0.0000 0.2436 0.0000 1.2771 -0.1443 1.2771 -2.9278 1.8746 0.4070 0.5511 -0.2200 0.0000 11.8247 46 -0.143585 -0.106383 -0.248103 -0.357143 -0.28666 -0.208333 -0.248103 -0.357143 0.962293 9.73189 2.27541 9.80623 2.28302 -21.1039 -20.5937 608 245.128 6.791 -0.1979 -0.1366 -0.2088 -0.1289 T0363AL242_1 54 -6.3918 1.0370 1.0693 1.5567 3.4748 0.0000 -0.1952 1.0087 4.4433 -11.9588 -1.2138 3.5999 3.3279 3.6890 3.5640 -0.6412 -0.0910 -0.0627 -0.0299 -0.0221 0.0000 0.0000 0.0000 0.0000 3.0977 1.2062 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5639 0.2068 3.6881 3.5135 16.1434 0.1509 0.2421 0.2572 0.3288 0.5068 0.2231 0.2855 0.1238 0.7159 16.3088 3.8199 3.5495 2.8606 1.1900 0.3850 1.2771 0.0000 0 0 1.2771 0.0000 528.0000 -4.1172 0.0000 2.0340 0.0000 0.2631 0.0000 1.2771 -0.2990 1.2771 -6.3918 1.8187 -0.0555 -0.1136 -0.3815 0.0000 -5.5973 54 -0.0813351 -0.106383 -0.0220792 -0.333333 -0.162381 -0.208333 -0.0220792 -0.333333 0.900345 14.3499 2.66374 14.4485 2.67059 -25.6494 -24.5753 528 268.775 6.707 -0.3167 -0.277 -0.3067 -0.2088 T0363AL242_2 76 -7.1959 1.1052 1.0994 0.1340 2.1310 0.0000 -0.1130 1.1915 0.1340 -8.6804 -1.0645 4.2004 4.0848 4.6445 4.1883 -1.2617 -0.2990 -0.2990 -0.1598 -0.1213 0.0000 0.0000 0.0000 0.0000 3.7630 1.3124 0.0000 0.0000 0.0000 0.0000 -9.4704 -9.5561 0.5051 13.0695 6.2653 28.7874 0.1333 -0.1002 -0.0793 0.0344 0.3345 -0.0683 0.0530 -0.0849 0.8412 29.4484 16.8286 6.4092 0.0518 1.3145 0.4306 1.2771 0.0000 0 0 1.2771 0.0000 480.0000 -5.1500 0.0000 0.4662 0.0000 0.2208 0.0000 1.2771 -0.3918 1.2771 -7.1959 0.2930 0.0728 -0.0805 -0.6842 0.0000 -9.0852 76 -0.328837 -0.255319 -0.298369 -0.315789 -0.656504 -0.5 -0.298369 -0.315789 0.85521 10.4086 2.34264 10.4549 2.34707 -39.2857 -37.1471 480 169.391 4.213 -0.425 -0.3143 -0.4531 -0.2835 T0363AL242_3 63 -5.8144 0.8514 0.9159 0.3918 3.2795 0.0000 -0.3216 1.1498 1.9278 -12.3505 -1.1948 3.8294 3.7244 4.2671 3.8449 -1.1015 -0.2251 -0.1954 -0.1337 -0.0884 0.0000 0.0000 0.0000 0.0000 1.9028 1.1641 0.0000 0.0000 0.0000 0.0000 -9.4602 -9.5459 0.1048 5.0783 3.8287 17.5918 -0.1305 0.4135 0.2172 0.2646 0.1912 0.0352 -0.0279 0.3617 0.9187 17.4984 5.3673 3.8084 1.2528 1.1326 0.3584 1.2771 0.0000 0 0 1.2773 0.0000 520.0000 -5.2780 0.0000 1.1611 0.0000 0.2575 0.0000 1.2771 -0.3814 1.2771 -5.8144 0.9733 0.0391 0.1285 -0.3273 0.0000 -2.4639 63 -0.0867923 -0.0851064 -0.0311634 -0.125 -0.173276 -0.166667 -0.036534 -0.129032 0.903556 12.7807 2.54794 12.895 2.55684 -27.9221 -26.9166 520 270.297 8.835 -0.3349 -0.2817 -0.3351 -0.2268 T0363AL242_4 76 -7.1340 1.0806 1.0964 0.0000 2.1054 0.0000 -0.1614 1.2106 0.0000 -17.3402 -1.0576 4.2428 4.1866 4.7400 4.2295 -1.3415 -0.3094 -0.3037 -0.1557 -0.1183 0.0000 0.0000 0.0000 0.0000 2.2196 1.3475 0.0000 0.0000 0.0000 0.0000 -9.4704 -9.5561 0.1754 9.9455 5.1682 23.7465 0.1312 -0.1371 -0.0657 0.0479 0.2591 -0.0987 0.0335 -0.0566 0.8434 24.5732 12.8433 5.3482 0.0000 1.3231 0.4324 1.2771 0.0000 0 0 1.2771 0.0000 480.0000 -5.5513 0.0000 0.5586 0.0000 0.2312 0.0000 1.2771 -0.4021 1.2771 -7.1340 0.4232 0.0429 -0.0892 -0.6499 0.0000 -9.0504 76 -0.284439 -0.234043 -0.369395 -0.289474 -0.567866 -0.458333 -0.369395 -0.289474 0.857314 10.0796 2.31052 10.1597 2.31843 -38.6364 -36.6786 480 170.851 4.290 -0.423 -0.3177 -0.4519 -0.2861 T0363AL242_5 54 -5.4639 0.9431 0.9901 0.1959 3.6937 0.0000 -0.0241 1.1023 0.1959 -6.1649 -1.1003 3.7429 3.4983 4.0727 3.6909 -0.7209 -0.1609 -0.1609 -0.0964 -0.0711 0.0000 0.0000 0.0000 0.0000 6.1780 1.1208 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.5465 14.7370 6.9433 31.9026 0.0485 0.6378 0.1389 0.2611 0.4398 0.0547 0.1348 0.6340 0.6284 32.4088 18.9379 7.0535 0.0803 1.1015 0.3680 1.2771 0.0000 0 0 1.2771 0.0000 532.0000 -3.9575 0.0000 2.0311 0.0000 0.2933 0.0000 1.2771 -0.2680 1.2771 -5.4639 1.7731 -0.1022 -0.0957 -0.4727 0.0000 -5.4846 54 -0.151302 -0.106383 -0.156484 -0.25 -0.302065 -0.208333 -0.156484 -0.25 0.910042 13.7463 2.62077 13.8799 2.63044 -25.974 -24.9649 532 259.332 15.062 -0.2912 -0.2485 -0.2887 -0.2036 T0363AL243_1 55 -4.0825 0.6902 0.6917 0.2165 4.6606 0.0000 -0.3409 1.0622 0.2165 -8.1856 -0.7028 3.2171 3.1924 3.5850 3.2363 -0.8228 -0.1740 -0.1740 -0.0988 -0.0477 0.0000 1.0000 0.0000 0.0000 2.1742 0.8921 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.1892 12.8059 6.1644 28.3236 0.0000 0.0491 0.0768 0.0591 0.3839 0.0097 -0.0001 -0.2416 0.6145 29.4908 16.8602 6.4184 0.1221 0.9200 0.3019 1.2771 0.0000 0 0 1.2771 0.0000 568.0000 -6.4370 1.0000 1.3306 0.0000 0.2273 0.0000 1.2771 -0.2268 1.2771 -4.0825 1.1415 -0.1454 0.1261 -0.7239 0.0000 -3.4983 55 -0.217615 -0.191489 -0.411088 -0.409091 -0.434457 -0.375 -0.411088 -0.409091 0.794126 10.4483 2.34644 10.5432 2.35548 -34.7403 -32.9411 568 166.173 3.340 -0.4466 -0.4208 -0.4588 -0.3686 T0363AL243_2 54 -4.4948 0.5989 0.5624 0.2680 4.7938 0.0000 -0.3716 0.9249 0.2680 -14.8454 -0.6010 3.0880 3.0318 3.4544 3.1095 -0.8292 -0.1925 -0.1925 -0.0876 -0.0368 0.0000 0.0000 0.0000 0.0000 2.8330 0.9021 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.2188 9.4776 5.0214 23.0717 -0.0023 0.2946 0.2312 0.1738 0.5665 0.1217 0.1287 0.0084 0.7410 23.9712 12.2971 5.2171 0.1238 0.9077 0.2973 1.2771 0.0000 0 0 1.2771 0.0000 572.0000 -6.3473 0.0000 1.3990 0.0000 0.3474 0.0000 1.2771 -0.2371 1.2771 -4.4948 1.1628 -0.0881 0.0902 -0.4804 0.0000 -2.7614 54 -0.143008 -0.12766 -0.329158 -0.26087 -0.285507 -0.25 -0.329158 -0.26087 0.862382 10.2538 2.32765 10.353 2.33727 -28.2468 -28.0973 572 213.428 4.234 -0.3717 -0.3259 -0.3918 -0.2861 T0363AL243_3 53 -4.2680 0.5078 0.5133 0.2680 4.9358 0.0000 -0.3392 0.9328 0.2680 -12.1031 -0.6354 3.0686 2.9747 3.3728 3.0505 -0.8446 -0.1974 -0.1974 -0.0890 -0.0376 0.0000 1.0000 0.0000 0.0000 2.9777 0.8853 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.3104 6.3948 4.1525 19.0796 0.0194 0.3886 0.1438 0.1057 0.4609 0.0814 0.0860 0.4274 0.6626 19.3970 7.6349 4.2216 0.1562 0.8967 0.2913 1.2771 0.0000 0 0 1.2771 0.0000 576.0000 -5.7516 1.0000 1.5686 0.0000 0.3320 0.0000 1.2771 -0.2474 1.2771 -4.2680 1.2057 -0.0818 0.1254 -0.3261 0.0000 0.6530 53 -0.231844 -0.191489 -0.466389 -0.375 -0.462863 -0.375 -0.466389 -0.375 0.862744 10.4034 2.34213 10.4823 2.34968 -28.5714 -27.9547 576 188.459 3.755 -0.3691 -0.3371 -0.3866 -0.2821 T0363AL243_4 72 -5.7732 0.7140 0.7505 0.6804 2.9785 0.0000 -0.1252 1.2900 2.5567 -12.0412 -1.1101 4.1198 4.1003 4.7892 4.0928 -0.6692 -0.1218 -0.1155 -0.0894 -0.0503 0.0000 0.0000 0.0000 0.0000 1.7026 1.1955 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.0647 4.9833 3.8063 17.4890 -0.0253 0.0954 -0.0224 0.1022 0.1656 -0.0677 -0.0092 -0.1804 0.7794 17.6751 5.5884 3.8468 1.7256 1.2042 0.3966 1.2771 0.0000 0 0 1.2772 0.0000 504.0000 -4.0794 0.0000 0.8108 0.0000 -0.0347 0.0000 1.2771 -0.2680 1.2771 -5.7732 0.6612 -0.1372 0.1396 -0.5466 0.0000 -6.1133 72 -0.218439 -0.170213 -0.487437 -0.333333 -0.436102 -0.333333 -0.487437 -0.333333 0.804359 10.03 2.30558 10.0689 2.30945 -38.6364 -36.4401 504 159.401 4.596 -0.4521 -0.3969 -0.4588 -0.3041 T0363AL243_5 69 -5.5464 0.7298 0.7888 0.8351 3.4530 0.0000 -0.2301 1.0908 2.1237 -15.6495 -1.1087 3.8556 3.9820 4.6491 4.0787 -0.7957 -0.1268 -0.0965 -0.0809 -0.0671 0.0000 0.0000 0.0000 0.0000 1.8564 1.2506 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.1168 4.9830 3.8063 17.4887 -0.0186 0.3592 -0.0117 0.1338 0.1770 -0.1003 -0.0264 -0.0200 0.8326 17.5906 5.4830 3.8285 1.3852 1.1003 0.3681 1.2771 0.0000 0 0 1.2772 0.0000 516.0000 -3.9535 0.0000 0.8539 0.0000 -0.1509 0.0000 1.2771 -0.2887 1.2771 -5.5464 0.5919 -0.1001 0.0142 -0.4442 0.0000 -6.1079 69 -0.220319 -0.191489 -0.385921 -0.391304 -0.439855 -0.375 -0.385921 -0.391304 0.808761 10.2457 2.32686 10.2738 2.3296 -39.9351 -38.0578 516 159.715 3.885 -0.4781 -0.4216 -0.4817 -0.3299 T0363AL257_1 73 -6.4536 0.9580 0.9732 0.0722 2.7833 0.0000 -0.2248 1.0770 0.0722 -8.0206 -1.1446 3.9596 3.8283 4.4799 4.0599 -1.4250 -0.3105 -0.3105 -0.1932 -0.1285 0.0000 0.0000 0.0000 0.0000 1.6461 1.1922 0.0000 0.0000 0.0000 0.0000 -9.4780 -9.5638 0.1489 14.4084 6.8042 31.2631 0.0210 -0.3154 -0.1696 -0.0964 0.3355 -0.1884 -0.1323 -0.4696 0.6681 31.6902 18.4441 6.8971 0.0366 1.1847 0.4095 1.2771 0.0000 0 0 1.2771 0.0000 500.0000 -5.8559 0.0000 0.5766 0.0000 0.0854 0.0000 1.2771 -0.3918 1.2771 -6.4536 0.4727 -0.2949 -0.0627 -0.9106 0.0000 -13.8234 73 -0.337684 -0.297872 -0.359752 -0.368421 -0.674168 -0.583333 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2.1496 0.0619 -7.9381 -0.5990 4.1970 3.6037 3.6671 4.0112 -1.9333 -0.4443 -0.1923 -0.0464 -0.0283 1.0000 0.0000 0.0000 0.0000 4.6093 1.7239 -0.2485 -0.0702 -0.3669 -0.2130 -0.9535 -0.9695 0.3482 5.4043 3.9065 17.9492 0.0963 0.3834 0.0386 0.1038 1.0352 -0.0692 0.0635 0.2212 0.7114 17.5955 5.4892 3.8295 0.0018 1.7364 0.5712 1.5472 -0.0565 0 0 1.9659 -0.0218 0.0000 1.3776 0.0000 1.0552 -0.0357 0.5826 0.0103 1.4282 -0.6289 1.7542 -7.7113 -0.1435 0.1299 0.0792 -0.3737 -0.0635 -7.4246 77 -0.212908 -0.170213 -0.0664015 -0.148148 -0.394757 -0.291667 -0.180287 -0.259259 0.907887 12.4364 2.52063 11.7394 2.46295 -24.6753 -24.6977 0 253.172 13.937 -0.1945 -0.1217 -0.1959 -0.116 T0363TS078_4 77 -8.4124 1.6343 1.5981 0.0103 0.4833 0.1997 0.0271 1.8920 0.0825 -8.4330 -1.0586 4.1113 3.6559 3.7765 4.0126 -2.1628 -0.5102 -0.2274 -0.1566 -0.0951 1.0000 0.0000 0.0000 0.0000 5.1487 1.8085 -0.2358 -0.0833 -0.3265 -0.2145 -0.9162 -0.9551 0.4512 3.2444 3.4181 15.7051 0.1305 0.6091 0.5093 0.6533 0.9714 0.4722 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