# 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 T0313AL170_1 298 -8.9130 1.1088 1.0853 0.0031 0.8899 0.0000 -0.1711 1.3654 0.0031 -7.5217 -1.2227 4.3243 4.3901 5.1664 4.6092 -1.5652 -0.3684 -0.3684 -0.1753 -0.1357 0.0000 0.0000 0.0000 0.0000 2.2648 1.5477 -0.0033 -0.0005 -0.0052 0.0361 -9.6840 -9.7308 0.2470 21.0282 10.2312 70.1257 -0.3146 -0.4301 -0.3387 -0.2565 -0.0314 -0.3739 -0.2453 -0.8667 0.2414 70.2650 27.1711 10.2515 0.0000 1.5661 0.4797 1.2682 -0.0033 0 0 1.2728 -0.0019 1296.0000 -5.6527 0.0000 0.2989 -0.0013 0.0891 0.0000 1.2684 -0.4907 1.2737 -8.9130 0.5311 -0.4191 -0.5502 -1.1666 -0.0030 -24.1508 298 -0.429702 -0.400631 -0.817367 -0.808917 -0.729648 -0.682796 -0.817367 -0.808917 0.405635 4.20168 1.43548 4.22991 1.44218 -64.2405 -60.8389 1296 -103.663 3.093 -0.8295 -0.6922 -0.7127 -0.5458 T0313AL242_1 305 -8.8944 1.0903 1.0505 0.1242 0.8599 0.0000 -0.1401 1.4273 1.0186 -13.6273 -1.3065 4.6039 4.6242 5.4663 4.8936 -1.3428 -0.3082 -0.2981 -0.1322 -0.1168 0.0000 0.0000 0.0000 0.0000 2.8204 1.5961 -0.0030 -0.0004 -0.0046 0.0373 -9.6766 -9.7233 0.2818 5.8737 4.0212 27.5621 -0.1988 -0.3255 -0.3030 -0.2214 -0.1558 -0.3410 -0.2022 -0.7090 0.2397 27.9656 6.8843 4.0801 0.6528 1.6434 0.4930 1.2672 -0.0043 0 0 1.2742 -0.0008 1260.0000 -4.6752 0.0000 0.3882 -0.0007 -0.0805 0.0000 1.2672 -0.4938 1.2744 -8.8944 0.4521 -0.4399 -0.6127 -1.1790 -0.0041 -25.4792 305 -0.495466 -0.432177 -0.925325 -0.878205 -0.841317 -0.736559 -0.930587 -0.88961 0.302752 3.6671 1.2994 3.70744 1.31034 -76.3449 -73.131 1260 -174.676 3.710 -0.8207 -0.6599 -0.6995 -0.5318 T0313AL242_2 282 -8.5963 1.1297 1.1409 0.1056 1.3005 0.0000 0.0555 1.2365 0.1056 -14.8820 -0.9196 4.2825 4.4434 4.9256 4.4968 -1.2849 -0.2877 -0.2877 -0.0445 -0.0058 0.0000 1.0000 0.0000 0.0000 3.0176 1.6695 0.0000 0.0000 0.0000 0.0375 -9.6727 -9.7194 0.3590 13.6285 6.4849 44.4484 0.3832 0.7693 0.6189 0.7027 0.7642 0.5895 0.6752 0.7149 0.7627 44.7906 17.2560 6.5348 0.0582 1.6646 0.4867 1.2834 0.0000 0 0 1.2799 -0.0000 1340.0000 -5.1227 1.0000 1.5896 0.0000 0.8097 0.0000 1.2833 -0.3975 1.2770 -8.5963 1.0898 0.3669 0.6025 0.1049 0.0000 9.2288 282 -0.0520924 -0.0630915 -0.289644 -0.168067 -0.0884546 -0.107527 -0.289644 -0.168067 0.976701 25.4392 3.23629 25.4927 3.23839 -7.04114 -7.25132 1340 356.288 25.694 -0.1524 -0.0401 -0.0675 -0.0421 T0313AL242_3 245 -7.2981 0.9833 1.0210 0.2143 2.6920 0.0000 -0.0680 1.0933 0.2143 -6.0870 -0.7645 3.7718 3.9974 4.5726 4.0228 -0.7585 -0.1660 -0.1660 -0.0629 -0.0377 0.0000 1.0000 0.0000 0.0000 8.8077 1.3943 0.0000 0.0000 0.0000 0.0375 -9.6995 -9.7463 1.0508 20.2432 9.7481 66.8145 0.0587 0.7749 0.4617 0.5055 0.6135 0.3829 0.4787 0.7877 0.8106 67.6718 26.3431 9.8732 0.0980 1.4491 0.4212 1.2852 0.0000 0 0 1.2787 0.0000 1488.0000 -3.9316 1.0000 1.2718 0.0000 0.5969 0.0000 1.2854 -0.2857 1.2771 -7.2981 1.1032 0.0733 0.0634 -0.0306 0.0000 2.1644 245 -0.00816445 -0.0252366 -0.0798291 -0.0879121 -0.0138635 -0.0430108 -0.0798291 -0.0879121 0.969011 21.4137 3.06403 21.4549 3.06596 -8.38608 -8.41508 1488 363.917 22.197 -0.1678 -0.0611 -0.08 -0.0473 T0313AL242_4 302 -8.5714 0.9447 0.9495 0.0776 0.7180 0.0000 -0.0038 1.2959 0.4348 -12.6335 -1.3160 4.5777 4.7485 5.5095 4.8451 -1.5910 -0.3821 -0.3710 -0.0736 -0.0517 0.0000 0.0000 0.0000 0.0000 2.7669 1.6822 -0.0014 0.0000 -0.0026 0.0374 -9.6770 -9.7237 0.3497 7.6696 4.4920 30.7884 0.2519 0.6444 0.5374 0.5263 0.7791 0.4349 0.5150 0.8628 0.7248 31.2155 9.3050 4.5543 0.2726 1.7072 0.5091 1.2848 0.0000 0 0 1.2804 -0.0001 1260.0000 -5.4720 0.0000 1.4068 -0.0003 0.8488 0.0000 1.2849 -0.5093 1.2767 -8.5714 0.9073 0.1758 0.1744 -0.1103 0.0000 -0.3555 302 -0.0782986 -0.0977918 -0.230084 -0.198718 -0.132954 -0.166667 -0.23147 -0.202614 0.970224 22.9552 3.13354 23.0094 3.1359 -9.49367 -9.64242 1260 341.078 22.666 -0.1924 -0.0571 -0.0862 -0.0549 T0313AL242_5 60 -1.4969 0.3106 0.3273 0.0435 8.1653 0.0000 -0.5080 0.4272 0.0435 -8.5155 -0.2672 1.1388 1.0803 1.1844 1.1171 -0.1142 -0.0212 -0.0212 -0.0140 -0.0072 0.0000 1.0000 0.0000 0.0000 4.1270 0.3391 -0.0036 -0.0015 -0.0056 0.0325 -9.7171 -9.7641 0.4327 11.4953 5.6862 38.9736 0.0356 0.7794 0.6035 0.5867 0.5628 0.3798 0.5758 0.8215 0.7919 39.6300 14.5606 5.7819 0.0091 0.3119 0.0783 1.2770 -0.0000 0 0 1.2771 0.0000 2252.0000 -7.6623 1.0000 2.4140 0.0000 0.5209 0.0000 1.2771 -0.0435 1.2771 -1.4969 2.3165 0.1254 0.2053 0.1654 0.0000 14.0530 60 -0 -0 -0 -0 -0 -0 -0 -0 0.995451 12.0326 2.48762 12.1485 2.49721 -3.63924 -3.75788 2252 353.676 12.218 -0.0656 -0.0206 -0.0334 -0.0194 T0313AL243_1 295 -8.8509 0.9216 0.9081 0.0466 1.0958 0.0000 -0.2159 1.3179 0.9286 -13.9689 -1.3035 4.2734 4.3466 5.1069 4.5614 -1.7780 -0.4227 -0.4120 -0.1752 -0.1523 0.0000 1.0000 0.0000 0.0000 2.4543 1.5354 -0.0030 -0.0004 -0.0047 0.0374 -9.6910 -9.7377 0.3205 5.8575 4.0172 27.5346 -0.2455 -0.4443 -0.3761 -0.2895 -0.0741 -0.3730 -0.2412 -0.7868 0.2180 28.0957 6.9865 4.0991 0.6531 1.5515 0.4700 1.2674 -0.0041 0 0 1.2740 -0.0008 1312.0000 -5.6540 1.0000 0.1955 -0.0007 -0.0926 0.0000 1.2675 -0.5528 1.2743 -8.8509 0.3433 -0.4043 -0.5533 -1.1875 -0.0038 -23.5754 295 -0.494441 -0.44795 -0.846244 -0.78022 -0.839577 -0.763441 -0.85257 -0.825581 0.331892 3.56939 1.27239 3.6095 1.28357 -73.4968 -71.1452 1312 -156.477 3.162 -0.8048 -0.6537 -0.684 -0.5179 T0313AL243_2 309 -9.0932 0.9964 1.0169 0.0590 0.5994 0.0000 -0.1274 1.3516 0.0590 -8.2422 -1.2560 4.4936 4.6126 5.3331 4.7644 -1.5740 -0.3848 -0.3848 -0.1749 -0.1468 0.0000 0.0000 0.0000 0.0000 2.7442 1.5644 -0.0034 -0.0006 -0.0053 0.0358 -9.6839 -9.7306 0.3192 13.6451 6.4916 44.4941 -0.2643 -0.3963 -0.3348 -0.2417 -0.1560 -0.3843 -0.2354 -0.7634 0.2388 45.2002 17.4565 6.5946 0.0250 1.6112 0.4975 1.2676 -0.0039 0 0 1.2727 -0.0014 1256.0000 -4.8912 0.0000 0.2900 -0.0016 0.0640 0.0000 1.2678 -0.5404 1.2735 -9.0932 0.4018 -0.4626 -0.5996 -1.1673 -0.0036 -25.6236 309 -0.492253 -0.444795 -0.792474 -0.810345 -0.835861 -0.758065 -0.792474 -0.810345 0.279834 2.31435 0.839129 2.3719 0.86369 -81.8038 -78.0703 1256 -207.588 3.147 -0.8443 -0.6851 -0.7158 -0.5342 T0313AL243_3 306 -9.3106 1.1200 1.1119 0.0901 0.5202 0.0000 -0.1237 1.3888 0.4286 -12.5652 -1.2867 4.5457 4.6090 5.3551 4.7776 -1.8138 -0.4133 -0.4086 -0.1842 -0.1469 0.0000 1.0000 0.0000 0.0000 2.8208 1.5878 -0.0030 -0.0004 -0.0046 0.0375 -9.6770 -9.7237 0.3848 10.0706 5.2083 35.6981 -0.3822 -0.3708 -0.3576 -0.2690 0.0034 -0.3912 -0.2521 -0.7137 0.2122 36.3371 12.6504 5.3015 0.2781 1.6290 0.4828 1.2675 -0.0040 0 0 1.2747 -0.0009 1244.0000 -5.0616 1.0000 0.2741 -0.0006 0.0813 0.0000 1.2673 -0.5404 1.2750 -9.3106 0.3777 -0.4352 -0.5973 -1.1687 -0.0040 -24.0940 306 -0.464151 -0.460568 -0.862417 -0.848837 -0.788143 -0.784946 -0.863428 -0.853801 0.301192 3.00221 1.09935 3.05268 1.11602 -77.9272 -73.9355 1244 -184.368 3.284 -0.8593 -0.7226 -0.7453 -0.5654 T0313AL243_4 310 -9.2919 1.1553 1.1456 0.0435 0.5228 0.0000 -0.1396 1.4052 0.0435 -8.2360 -1.2584 4.4858 4.6160 5.3493 4.7825 -1.5816 -0.3719 -0.3719 -0.1788 -0.1357 0.0000 0.0000 0.0000 0.0000 2.1875 1.5877 -0.0033 -0.0005 -0.0052 0.0361 -9.6802 -9.7270 0.2469 21.0187 10.2252 70.0849 -0.3370 -0.4496 -0.3419 -0.2565 -0.0297 -0.3749 -0.2470 -0.8392 0.2414 70.4431 27.2268 10.2775 0.0228 1.6174 0.4945 1.2682 -0.0033 0 0 1.2727 -0.0019 1248.0000 -5.4679 0.0000 0.2310 -0.0013 0.0796 0.0000 1.2684 -0.4969 1.2737 -9.2919 0.3787 -0.4325 -0.5863 -1.1935 -0.0030 -25.3698 310 -0.429994 -0.40694 -0.818521 -0.811321 -0.730144 -0.693548 -0.818521 -0.811321 0.381689 4.21943 1.4397 4.25371 1.44779 -66.693 -63.1263 1248 -113.532 3.171 -0.8574 -0.7083 -0.736 -0.5582 T0313AL243_5 310 -9.4161 1.1367 1.1729 0.0714 0.3571 0.0000 -0.1072 1.3667 0.0714 -10.6025 -1.2993 4.5555 4.6258 5.4133 4.7979 -1.6740 -0.4061 -0.4061 -0.1850 -0.1516 0.0000 0.0000 0.0000 0.0000 2.9250 1.6746 -0.0032 -0.0004 -0.0049 0.0372 -9.6728 -9.7194 0.3531 13.7942 6.5515 44.9045 -0.3109 -0.3574 -0.3447 -0.2332 -0.0067 -0.3641 -0.2033 -0.6298 0.2921 45.4438 17.5749 6.6301 0.0356 1.6872 0.4898 1.2677 -0.0038 0 0 1.2746 -0.0010 1228.0000 -4.8920 0.0000 0.3157 -0.0008 0.1006 0.0000 1.2679 -0.5186 1.2748 -9.4161 0.4177 -0.4322 -0.5920 -1.1521 -0.0035 -25.2575 310 -0.471029 -0.451104 -0.924453 -0.856287 -0.799822 -0.768817 -0.924453 -0.856287 0.315065 2.92727 1.07407 2.96769 1.08779 -72.5475 -69.0919 1228 -177.038 3.353 -0.863 -0.7155 -0.7516 -0.5802 T0313AL257_1 311 -9.2919 1.1558 1.1325 0.0559 0.5358 0.0000 -0.1266 1.4065 0.0559 -8.3043 -1.2583 4.4823 4.6017 5.3475 4.7744 -1.5695 -0.3704 -0.3704 -0.1773 -0.1357 0.0000 0.0000 0.0000 0.0000 2.1875 1.5904 -0.0033 -0.0005 -0.0052 0.0361 -9.6802 -9.7270 0.2471 21.0321 10.2336 70.1425 -0.3366 -0.4248 -0.3341 -0.2456 -0.0278 -0.3731 -0.2417 -0.8193 0.2511 70.4345 27.2242 10.2762 0.0306 1.6209 0.4962 1.2682 -0.0033 0 0 1.2727 -0.0019 1248.0000 -5.3949 0.0000 0.2424 -0.0013 0.0902 0.0000 1.2684 -0.4938 1.2737 -9.2919 0.4395 -0.4339 -0.5888 -1.1954 -0.0030 -25.3596 311 -0.429702 -0.400631 -0.816793 -0.798742 -0.729648 -0.682796 -0.816793 -0.798742 0.388869 4.24166 1.44495 4.26886 1.45135 -66.6139 -62.8065 1248 -110.106 3.196 -0.854 -0.7091 -0.7321 -0.5559 T0313AL257_2 292 -8.7640 0.9886 0.9722 0.3075 1.0253 0.0000 -0.1316 1.3877 1.2857 -12.4348 -1.3544 4.4248 4.4653 5.2265 4.6641 -1.7694 -0.4176 -0.4007 -0.1626 -0.1461 0.0000 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4.0652 -11.6832 -1.5113 4.0514 3.6800 3.9745 4.2357 -1.7522 -0.3918 -0.2217 -0.0575 -0.0336 1.0000 0.0000 0.0000 0.0000 22.1053 1.9131 -0.4421 -0.1645 -0.5304 -0.3451 -0.9781 -0.9795 3.8016 -0.7394 2.5578 17.5316 -0.3920 -0.1704 -0.2014 -0.1144 0.0990 -0.2833 -0.1491 -0.5465 0.2236 18.8477 -1.0096 2.7498 1.8842 1.9612 0.6049 -0.5661 -0.5894 0 0 0.0096 -0.3997 0.0000 4.1003 0.0000 -0.1679 -0.4581 0.0937 1.4534 -0.5436 -0.6553 -0.3034 -11.8944 -0.3050 -0.4524 -0.5210 -1.3629 -0.5792 -67.9087 316 -0.391373 -0.365931 -0.722264 -0.577114 -0.576681 -0.543011 -0.8945 -0.789062 0.450778 3.94274 1.37188 3.29593 1.19269 -67.5633 -63.3798 0 -87.8579 3.245 -0.8693 -0.6895 -0.6964 -0.4798 T0313TS307_2u 306 -9.3727 1.1539 1.1448 0.1242 0.4851 0.0000 -0.0760 1.3897 0.9099 -14.9130 -1.2806 4.5257 4.5776 5.3184 4.7427 -1.8513 -0.4167 -0.4056 -0.1812 -0.1469 0.0000 1.0000 0.0000 0.0000 2.8283 1.5964 -0.0030 -0.0004 -0.0046 0.0375 -9.6770 -9.7237 0.3846 5.2554 3.8708 26.5309 -0.3740 -0.3605 -0.3423 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1.64288 4.48364 1.50044 -65.4272 -61.2924 0 -61.8576 3.630 -0.8644 -0.6977 -0.7158 -0.5132 T0313TS710_3 316 -9.7640 1.2856 1.2803 0.0342 0.4035 0.0648 -0.1752 1.4466 0.2329 -9.9006 -1.4127 3.5328 3.1725 3.1420 3.3468 -2.2902 -0.5037 -0.3045 -0.1222 -0.1025 1.0000 0.0000 0.0000 0.0000 2.1119 1.6937 -0.3933 -0.1361 -0.4799 -0.2905 -0.9796 -0.9798 0.2487 -0.0356 2.7535 18.8727 -0.5176 -0.3465 -0.3519 -0.2840 0.0713 -0.3781 -0.2342 -0.7311 0.2380 20.2106 -0.0840 2.9487 0.0510 1.7003 0.5291 -0.7099 -0.7525 0 0 0.1393 -0.3892 0.0000 -1.8047 0.0000 -0.3121 -0.5045 0.0895 0.1273 -0.6913 -0.7764 -0.3043 -9.8385 -0.2578 -0.4363 -0.6610 -1.1708 -0.7415 -76.4368 316 -0.53786 -0.498423 -0.734336 -0.647541 -0.715257 -0.677419 -0.867078 -0.812903 0.351667 3.97842 1.38089 3.24695 1.17771 -78.3228 -74.0986 0 -150.06 3.377 -0.8801 -0.7299 -0.7559 -0.5667 T0313TS710_4 316 -9.8012 1.3663 1.3741 0.0559 0.4275 0.0928 -0.1494 1.4469 0.3416 -9.9752 -1.4182 3.5216 3.1551 3.1139 3.3319 -2.1574 -0.4851 -0.2799 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