# 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 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 2hjsA 333 -10.1548 1.2780 1.2801 0.0000 0.2792 0.0000 -0.2900 1.3954 0.0119 -10.4762 -0.9654 3.3862 3.1182 3.0842 3.2330 -3.0289 -0.7191 -0.4446 -0.1991 -0.1568 1.0000 0.0000 0.0000 0.0000 1.4816 1.6676 -0.3911 -0.1337 -0.4771 -0.2976 -1.1558 -1.1566 0.1806 2.0934 3.1806 22.1117 -0.4391 -0.6948 -0.6371 -0.6380 0.1035 -0.5944 -0.6065 -0.9300 0.1179 22.7068 2.0061 3.2662 -0.0013 1.7295 0.5182 -0.5326 -0.6119 0 0 0.6409 -0.2094 23.0000 -4.1845 0.0000 -0.0803 -0.1778 0.0531 0.0089 -0.2867 -0.9167 0.7992 -10.4643 -0.4084 -0.4343 -0.5592 -1.2863 -0.4908 -59.6476 333 -1 -1 -1 -1 -1 -1 -1 -1 0 0 -7 1.85494e-09 -7 -100 -100 23 -895 T0298TS213_1-scwrl 333 -10.1190 1.4212 1.4076 0.0446 0.2095 0.0064 -0.1500 1.4409 0.4286 -10.3214 -0.9756 3.5339 3.1635 3.2275 3.4299 -1.8626 -0.4526 -0.3238 -0.1506 -0.1261 1.0000 0.0000 0.0000 0.0000 3.2633 1.8312 -0.3908 -0.1315 -0.4753 -0.2860 -0.9783 -0.9783 0.4125 0.7811 2.9209 20.3060 -0.4080 -0.3654 -0.3804 -0.3987 0.1211 -0.3879 -0.4182 -0.5314 0.3194 20.9121 0.2922 3.0080 0.1561 1.8671 0.5544 -0.6770 -0.7334 0 0 0.5600 -0.2660 0.0000 -4.7403 0.0000 -0.0668 -0.1943 0.0073 0.1905 -0.3022 -0.6339 0.7788 -10.4524 -0.3820 -0.3507 -0.5520 -1.1298 -0.5163 -57.0308 333 -0.635319 -0.532468 -0.863523 -0.773585 -0.811783 -0.740741 -0.96384 -0.903226 0.361276 3.37672 1.2169 2.49632 0.914817 -75.8258 -70.8813 0 -178.856 T0298TS418_1-scwrl 333 -10.1190 1.4212 1.4076 0.0446 0.2095 0.0064 -0.1500 1.4409 0.4286 -10.3214 -0.9756 3.5339 3.1635 3.2275 3.4299 -1.8626 -0.4526 -0.3238 -0.1506 -0.1261 1.0000 0.0000 0.0000 0.0000 3.2633 1.8312 -0.3908 -0.1315 -0.4753 -0.2860 -0.9783 -0.9783 0.4125 0.7811 2.9209 20.3060 -0.4080 -0.3654 -0.3804 -0.3987 0.1211 -0.3879 -0.4182 -0.5314 0.3194 20.9121 0.2922 3.0080 0.1561 1.8671 0.5544 -0.6770 -0.7334 0 0 0.5600 -0.2660 0.0000 -4.7403 0.0000 -0.0668 -0.1943 0.0073 0.1905 -0.3022 -0.6339 0.7788 -10.4524 -0.3820 -0.3507 -0.5520 -1.1298 -0.5163 -57.0308 333 -0.635319 -0.532468 -0.863523 -0.773585 -0.811783 -0.740741 -0.96384 -0.903226 0.361276 3.37672 1.2169 2.49632 0.914817 -75.8258 -70.8813 0 -178.856 T0298TS010_1-scwrl 333 -10.1964 1.1607 1.1609 0.0565 0.1463 0.0086 -0.1954 1.4027 0.3869 -10.2440 -0.9500 3.4760 3.1242 3.1376 3.3529 -2.1228 -0.5094 -0.3789 -0.1789 -0.1443 1.0000 0.0000 0.0000 0.0000 4.2950 1.7653 -0.3876 -0.1308 -0.4726 -0.2861 -0.9783 -0.9783 0.4575 0.6801 2.9008 20.1666 -0.3727 -0.3675 -0.4349 -0.4566 0.0413 -0.4674 -0.5156 -0.7194 0.2763 20.8709 0.2539 3.0021 0.1194 1.7975 0.5386 -0.6404 -0.7055 0 0 0.5774 -0.2551 0.0000 -5.2114 0.0000 -0.0397 -0.1933 0.1357 0.1845 -0.2780 -0.7083 0.7793 -10.5000 -0.3756 -0.4183 -0.5564 -1.1737 -0.5000 -57.4207 333 -0.629813 -0.548701 -0.856601 -0.71308 -0.841557 -0.793651 -0.948295 -0.852273 0.364944 3.33536 1.20458 2.55945 0.939794 -74.8498 -69.5178 0 -172.792 T0298TS010_1 333 -10.1964 1.1607 1.1609 0.0565 0.1463 0.0086 -0.1954 1.4012 0.2232 -10.3929 -0.9648 3.4758 3.0772 3.0887 3.3356 -2.2333 -0.5288 -0.3789 -0.1789 -0.1443 1.0000 0.0000 1.5033 0.0000 4.2950 1.7653 -0.3884 -0.1311 -0.4744 -0.2894 -0.9782 -0.9783 0.4575 0.6780 2.9004 20.1638 -0.3755 -0.3675 -0.4510 -0.4666 0.0527 -0.4763 -0.5169 -0.7194 0.2763 20.8593 0.2431 3.0005 0.0388 1.7975 0.5320 -0.6284 -0.6938 0 0 0.5794 -0.2535 0.0000 -4.8384 0.0000 -0.0422 -0.1926 0.1354 0.0506 -0.2732 -0.7500 0.7805 -10.4821 -0.3701 -0.4183 -0.5550 -1.1737 -0.4963 -57.6416 333 -0.625982 -0.564935 -0.839149 -0.696 -0.841557 -0.793651 -0.948295 -0.852273 0.364944 3.2855 1.18952 2.55945 0.939794 -74.8498 -69.5178 0 -172.213 T0298TS556_4-scwrl 333 -10.5119 1.3631 1.3552 0.0417 0.1897 0.0058 -0.1925 1.4371 0.6101 -10.6131 -0.9854 3.4715 3.1551 3.1464 3.3312 -2.1815 -0.5045 -0.3424 -0.1624 -0.1315 1.0000 0.0000 0.0000 0.0000 3.1091 1.7927 -0.3970 -0.1391 -0.4838 -0.2990 -0.9784 -0.9789 0.3906 0.3479 2.8341 19.7025 -0.4125 -0.4728 -0.4591 -0.4608 0.1370 -0.4361 -0.4711 -0.7810 0.2662 20.3958 -0.1749 2.9338 0.2283 1.8759 0.5505 -0.6695 -0.7298 0 0 0.5145 -0.2711 0.0000 -5.0819 0.0000 -0.0833 -0.1947 -0.0526 0.3423 -0.3420 -0.7500 0.7579 -10.8810 -0.3666 -0.3553 -0.5404 -1.2124 -0.5442 -60.2573 333 -0.61975 -0.568182 -0.842152 -0.697211 -0.799595 -0.751323 -0.928351 -0.850299 0.382575 3.49613 1.25166 2.65449 0.976254 -76.8769 -71.4786 0 -168.405 T0298TS213_1 333 -10.1190 1.4212 1.4076 0.0446 0.2095 0.0064 -0.1500 1.4402 0.3512 -10.2083 -0.9620 3.5351 3.2214 3.2250 3.4073 -2.0489 -0.4798 -0.3238 -0.1506 -0.1261 1.0000 0.0000 0.0000 0.0000 3.2633 1.8312 -0.3903 -0.1317 -0.4747 -0.2861 -0.9783 -0.9783 0.4125 0.7817 2.9210 20.3067 -0.4019 -0.3654 -0.3804 -0.3836 0.1750 -0.3520 -0.3796 -0.5314 0.3194 20.9251 0.3043 3.0099 0.0502 1.8671 0.5408 -0.6688 -0.7255 0 0 0.5612 -0.2647 0.0000 -2.6651 0.0000 -0.0671 -0.1938 0.0136 0.1786 -0.2974 -0.7143 0.7790 -10.4345 -0.3799 -0.3507 -0.5626 -1.1298 -0.5117 -57.3451 333 -0.589795 -0.519481 -0.791507 -0.666667 -0.811783 -0.740741 -0.96384 -0.903226 0.361276 3.45321 1.23931 2.49632 0.914817 -75.8258 -70.8813 0 -166.2 T0298TS418_1 333 -10.1190 1.4212 1.4076 0.0446 0.2095 0.0064 -0.1500 1.4402 0.3512 -10.2083 -0.9620 3.5351 3.2214 3.2250 3.4073 -2.0489 -0.4798 -0.3238 -0.1506 -0.1261 1.0000 0.0000 0.0000 0.0000 3.2633 1.8312 -0.3903 -0.1317 -0.4747 -0.2861 -0.9783 -0.9783 0.4125 0.7817 2.9210 20.3067 -0.4019 -0.3654 -0.3804 -0.3836 0.1750 -0.3520 -0.3796 -0.5314 0.3194 20.9251 0.3043 3.0099 0.0502 1.8671 0.5408 -0.6688 -0.7255 0 0 0.5612 -0.2647 0.0000 -2.6651 0.0000 -0.0671 -0.1938 0.0136 0.1786 -0.2974 -0.7143 0.7790 -10.4345 -0.3799 -0.3507 -0.5626 -1.1298 -0.5117 -57.3451 333 -0.589795 -0.519481 -0.791507 -0.666667 -0.811783 -0.740741 -0.96384 -0.903226 0.361276 3.45321 1.23931 2.49632 0.914817 -75.8258 -70.8813 0 -166.2 T0298TS556_4 333 -10.5119 1.3631 1.3552 0.0417 0.1897 0.0058 -0.1925 1.4348 0.3512 -10.6488 -0.9839 3.4750 3.1556 3.1541 3.3605 -2.1537 -0.4934 -0.3424 -0.1624 -0.1315 1.0000 0.0000 0.0000 0.0000 3.1091 1.7927 -0.3968 -0.1396 -0.4841 -0.2999 -0.9784 -0.9788 0.3906 0.3175 2.8278 19.6592 -0.4137 -0.4728 -0.4502 -0.4740 0.1568 -0.4528 -0.4694 -0.7810 0.2662 20.3862 -0.1833 2.9324 0.0599 1.8759 0.5438 -0.6657 -0.7262 0 0 0.5132 -0.2716 0.0000 -3.6414 0.0000 -0.0821 -0.1943 -0.0495 0.1994 -0.3390 -0.7381 0.7578 -10.8452 -0.3636 -0.3553 -0.5413 -1.2124 -0.5412 -60.2115 333 -0.598201 -0.548701 -0.84121 -0.684211 -0.799595 -0.751323 -0.928351 -0.850299 0.382575 3.51794 1.25788 2.65449 0.976254 -76.8769 -71.4786 0 -165.439 T0298TS010_3-scwrl 333 -10.1250 1.2311 1.2233 0.0565 0.1755 0.0074 -0.1868 1.3981 0.3512 -10.2917 -0.9124 3.4937 3.1269 3.1663 3.3808 -1.9970 -0.4837 -0.3481 -0.1594 -0.1380 1.0000 0.0000 0.0000 0.0000 3.9976 1.7749 -0.3875 -0.1323 -0.4725 -0.2852 -0.9782 -0.9782 0.4968 0.7555 2.9158 20.2708 -0.3918 -0.3268 -0.4130 -0.4483 0.0552 -0.4406 -0.4840 -0.5958 0.3138 20.9727 0.3488 3.0168 0.1080 1.8215 0.5445 -0.6558 -0.7137 0 0 0.5677 -0.2567 0.0000 -5.1193 0.0000 -0.0774 -0.1913 0.0605 0.1756 -0.2902 -0.6756 0.7821 -10.3929 -0.3829 -0.3599 -0.5252 -1.1573 -0.5084 -56.7746 333 -0.631642 -0.542208 -0.845826 -0.738938 -0.817713 -0.756614 -0.949611 -0.871951 0.383201 3.49535 1.25143 2.74876 1.01115 -73.048 -68.4152 0 -162.578 T0298TS025_3-scwrl 333 -10.4167 1.4145 1.4126 0.0595 0.2258 0.0107 -0.0967 1.3898 0.4673 -10.3214 -0.9600 3.4600 3.1780 3.1704 3.3700 -1.8644 -0.4575 -0.3255 -0.1391 -0.1122 1.0000 0.0000 0.0000 0.0000 3.3366 1.8034 -0.3887 -0.1308 -0.4725 -0.2829 -0.9779 -0.9784 0.4139 0.5482 2.8745 19.9837 -0.3963 -0.3470 -0.4050 -0.4154 0.0928 -0.4347 -0.4257 -0.6257 0.3092 20.7090 0.1048 2.9788 0.1604 1.8239 0.5414 -0.6548 -0.7136 0 0 0.5703 -0.2500 0.0000 -4.0659 0.0000 -0.0565 -0.1748 0.0087 0.2411 -0.2508 -0.6429 0.8159 -10.5119 -0.4211 -0.3790 -0.5535 -1.1631 -0.4805 -55.5571 333 -0.566604 -0.493506 -0.7964 -0.706977 -0.789638 -0.698413 -0.958212 -0.857143 0.377004 3.12929 1.14081 2.3902 0.871379 -74.024 -68.765 0 -162.527 T0298TS556_5-scwrl 333 -10.4881 1.3469 1.3361 0.0417 0.1878 0.0037 -0.1747 1.4470 0.5000 -10.5774 -1.0011 3.4800 3.1590 3.1316 3.3369 -2.0509 -0.4777 -0.3508 -0.1617 -0.1335 1.0000 0.0000 0.0000 0.0000 3.1942 1.7525 -0.3948 -0.1382 -0.4818 -0.2984 -0.9786 -0.9790 0.3859 0.3160 2.8275 19.6571 -0.4030 -0.4796 -0.4556 -0.4725 0.1306 -0.4576 -0.4733 -0.8070 0.2862 20.3086 -0.2501 2.9212 0.1826 1.8626 0.5475 -0.6678 -0.7269 0 0 0.5132 -0.2729 0.0000 -5.0788 0.0000 -0.0880 -0.1985 -0.0191 0.2321 -0.3440 -0.7083 0.7570 -10.6905 -0.3780 -0.3483 -0.5221 -1.2432 -0.5458 -60.0625 333 -0.583895 -0.535714 -0.841345 -0.693277 -0.788694 -0.756614 -0.931723 -0.817143 0.383209 3.50561 1.25436 2.6388 0.970326 -75.4505 -70.8169 0 -162.266 T0298TS026_2-scwrl 333 -10.1667 1.4332 1.4439 0.0000 0.2056 0.0000 -0.0919 1.3901 0.3065 -10.2440 -0.9722 3.4836 3.2319 3.2277 3.3940 -2.2960 -0.5143 -0.3925 -0.1564 -0.1224 0.0000 0.0000 0.0000 -0.5732 1.4299 1.7365 -0.3837 -0.1267 -0.4682 -0.2787 -0.9782 -0.9782 0.0977 0.6680 2.8984 20.1499 -0.3970 -0.3255 -0.4335 -0.4366 0.0501 -0.4695 -0.5019 -0.7425 0.2914 20.9075 0.2879 3.0074 0.1218 1.7898 0.5385 -0.6510 -0.7032 0 0 0.5697 -0.2600 0.0000 -3.8709 0.0000 -0.0847 -0.1855 -0.0116 0.1786 -0.2660 -0.6905 0.8103 -10.3393 -0.5163 -0.4291 -0.5576 -1.1137 -0.4862 -56.2767 333 -0.603102 -0.525974 -0.77444 -0.698276 -0.791026 -0.746032 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T0298TS022_5_2-scwrl 206 -6.6310 1.0091 1.0051 0.0923 4.0395 0.0000 -0.2287 1.1328 0.8899 -9.4524 -0.6001 2.2880 2.1671 2.3382 2.5063 -0.6819 -0.1443 -0.0966 -0.0271 -0.0113 0.0000 0.0000 0.0000 0.0000 4.3943 1.2594 -0.0720 -0.0236 -0.0752 -0.0001 -6.8257 -6.8563 0.6217 17.4453 8.2044 57.0372 0.2995 0.2127 0.4044 0.3954 0.4618 0.2381 0.3712 0.4757 0.6356 57.4742 22.4341 8.2672 0.3440 1.3181 0.3707 1.6399 -0.0237 0 0 1.5605 -0.0145 937.0000 -5.1992 0.0000 1.8184 -0.0146 0.4580 0.3601 1.5974 -0.2679 1.5759 -6.5595 1.1208 0.2760 0.4337 -0.2953 -0.0199 4.4103 206 -0.0975284 -0.0844156 -0.328224 -0.288889 -0.139404 -0.132275 -0.423135 -0.390625 0.969262 19.2543 2.95774 18.8025 2.93399 -6.83183 -7.01208 937 320.742 T0298TS060_2 333 -9.3274 1.8478 1.8589 0.1905 0.2450 0.0302 -0.1049 2.0956 0.8214 -9.1548 -0.6530 4.0739 3.8695 4.0913 4.2186 -0.8904 -0.1900 -0.0788 -0.0156 -0.0089 1.0000 0.0000 0.0000 0.0000 4.5575 2.0488 -0.2687 -0.0733 -0.3448 -0.1874 -0.9625 -0.9704 0.6868 1.7755 3.1171 21.6701 0.6099 0.6389 0.3857 0.4046 0.4618 0.2774 0.3666 0.8062 0.8216 21.8147 1.1517 3.1379 0.1405 2.0267 0.5995 1.8050 -0.0825 0 0 1.9987 -0.0222 0.0000 0.0277 0.0000 1.0809 -0.0237 0.4779 0.2708 1.6591 -0.3452 1.9505 -9.0536 0.3558 0.4646 0.6624 0.1232 -0.1032 4.7192 333 -0.0346784 -0.0519481 -0.171459 -0.141593 -0.0541002 -0.0846561 -0.365004 -0.307692 0.946979 19.3337 2.96185 18.8716 2.93766 -16.2913 -15.8919 0 320.908 T0298TS022_5_2 206 -6.6429 1.0113 1.0100 0.0923 4.0103 0.0000 -0.2246 1.1389 0.8810 -9.4762 -0.6005 2.2993 2.1994 2.3586 2.5104 -0.6937 -0.1465 -0.0966 -0.0271 -0.0113 0.0000 0.0000 0.0000 0.0000 4.3824 1.2685 -0.0720 -0.0236 -0.0752 -0.0001 -6.7988 -6.8292 0.4727 17.4460 8.2047 57.0396 0.3039 0.2164 0.4044 0.3954 0.4626 0.2371 0.3703 0.4725 0.6356 57.4821 22.4371 8.2684 0.3303 1.3236 0.3719 1.6525 -0.0237 0 0 1.5634 -0.0145 933.0000 -5.1744 0.0000 1.8184 -0.0147 0.4580 0.3423 1.6107 -0.2708 1.5842 -6.5893 1.1208 0.2739 0.4427 -0.2962 -0.0199 4.4236 206 -0.0975284 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