# cost function cost = # ( 1 * CAContact(8) + 1 * CBContact(8) + 1 * contact(8) + 1 * contact_order + 1 * wet6.5(6.5, /log(length)) + 1 * dry5(5) + 1 * dry6.5(6.5) + 1 * dry8(8) + 1 * dry12(12) + 1 * near_backbone(9.65) + 1 * way_back(8.9) + 1 * CB_14(14) + 1 * alpha + 1 * alpha_prev + 1 * bystroff + 1 * phobic_fit + 1 * phobic_norm + 1 * phobic_radius + 1 * radius_fit + 1 * radius_norm + 1 * radius + 1 * sidechain + 1 * old_n_ca_c + 5 * n_ca_c + 1 * bad_peptide + 1 * soft_clashes + 1 * backbone_clashes + 1 * clashes + 1 * sidechain_clashes + 1 * break + 1 * hbond_count + 1 * hbond_dist + 1 * hbond_geom + 1 * hbond_geom_backbone + 1 * hbond_geom_beta + 1 * hbond_geom_beta_pair + 1 * maybe_metal + 1 * maybe_ssbond + 1 * knot + 1 * deep_knot + 1 * missing_atoms + 1 * is_align ) # 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 + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) name length CAContact CBContact contact contact_order wet6.5 dry5 dry6.5 dry8 dry12 near_backbone way_back CB_14 alpha alpha_prev bystroff phobic_fit phobic_norm phobic_radius radius_fit radius_norm radius sidechain old_n_ca_c n_ca_c bad_peptide soft_clashes backbone_clashes clashes sidechain_clashes break hbond_count hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair maybe_metal maybe_ssbond knot deep_knot missing_atoms is_align cost real_hbond real_hbond_u decoy_hbond decoy_hbond_u real_NO_hbond real_NO_hbond_u decoy_NO_hbond decoy_NO_hbond_u knot 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 2hi0A 239 -10.0586 -10.4268 -10.1506 -1.0676 0.5547 3.1090 3.0722 3.1804 3.3556 1.6535 1.7051 1.2908 0.9897 0.9962 -0.4203 -0.3094 2.6909 16.6989 0.4648 3.0345 18.8316 27.9852 0.2227 1.2658 0.1758 0.0000 0.0000 0.0000 0.0000 0.0026 -0.9833 -3.3852 -0.8034 -0.4736 -0.1059 -0.0804 0.0000 0.0000 0.0000 0.0000 20.0000 1.0000 79.0781 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 0.0000 0.0000 0.0000 -7.0000 0.0000 -7.0000 -100.0000 -100.0000 20.0000 -891.0000 T0329TS024_5-scwrl 239 -9.8912 -10.1590 -9.8577 -0.9764 0.5517 3.1176 3.1077 3.3634 3.4564 1.6623 1.7004 1.3720 0.9625 0.9973 0.0400 0.3337 2.8311 17.5696 0.0426 2.9690 18.4251 -3.8266 0.6713 5.4587 0.2606 0.2996 0.1674 0.8243 0.4184 0.0314 -0.6402 -1.9343 -0.4539 -0.3282 -0.0467 -0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55.3168 -0.5549 -0.4979 -0.8810 -0.7697 -0.8042 -0.6906 -0.9456 -0.8649 0.0000 0.3837 3.8978 1.3604 3.3300 1.2030 -74.6862 -69.5733 0.0000 -152.0426 T0329TS024_5 239 -9.8912 -10.1590 -9.8745 -0.9701 0.5493 3.1104 3.1030 3.3558 3.4558 1.6623 1.7004 1.3720 0.9625 0.9973 0.0400 0.3514 2.8348 17.5920 0.0541 2.9708 18.4364 -3.8445 0.6713 5.4587 0.2606 0.3073 0.1674 0.8159 0.4184 0.0314 -0.6402 -1.9414 -0.4547 -0.3282 -0.0467 -0.0376 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55.3257 -0.5549 -0.4979 -0.8706 -0.7697 -0.8042 -0.6906 -0.9456 -0.8649 0.0000 0.3837 3.9043 1.3621 3.3300 1.2030 -74.6862 -69.5733 0.0000 -151.4648 T0329TS024_2 239 -9.7155 -10.0167 -9.6569 -0.9821 0.5345 3.1508 3.0720 3.3211 3.4534 1.6466 1.6694 1.3663 1.1351 1.1917 -0.1269 0.3581 2.8361 17.6005 0.0927 2.9769 18.4743 -3.2022 0.6782 5.2852 0.3006 0.1998 0.2134 0.6736 0.1757 0.0462 -0.6402 -1.8212 -0.4058 -0.2812 -0.0586 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55.6446 -0.4569 -0.4638 -0.6962 -0.7171 -0.7046 -0.6835 -0.8401 -0.8636 0.0000 0.4029 3.5310 1.2616 2.8713 1.0548 -76.1506 -70.9415 0.0000 -138.3363 T0329TS024_2-scwrl 239 -9.7155 -10.0167 -9.6569 -0.9821 0.5345 3.1508 3.0720 3.3211 3.4534 1.6466 1.6694 1.3663 1.1351 1.1917 -0.1269 0.3581 2.8361 17.6005 0.0927 2.9769 18.4743 -3.2022 0.6782 5.2852 0.3006 0.1998 0.2134 0.6736 0.1757 0.0462 -0.6402 -1.8212 -0.4058 -0.2812 -0.0586 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55.6446 -0.4569 -0.4638 -0.6962 -0.7171 -0.7046 -0.6835 -0.8401 -0.8636 0.0000 0.4029 3.5310 1.2616 2.8713 1.0548 -76.1506 -70.9415 0.0000 -138.3363 T0329TS664_4-scwrl 239 -9.7824 -10.1423 -9.8745 -0.9741 0.5434 3.0807 3.1119 3.2618 3.4409 1.6498 1.7369 1.3185 0.8693 0.9017 -0.1682 0.4572 2.8562 17.7252 0.5129 3.0418 18.8771 -4.2777 0.2846 2.6322 0.4255 0.2926 0.0418 0.6862 0.3766 0.0858 -0.6695 -2.1282 -0.4592 -0.3318 -0.0331 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.8791 -0.5828 -0.5064 -0.8734 -0.7484 -0.8175 -0.6978 -0.9389 -0.8509 0.0000 0.3921 4.4248 1.4872 3.9946 1.3849 -73.0126 -68.3385 0.0000 -137.9233 T0329TS710_4-scwrl 239 -9.7824 -10.1423 -9.8745 -0.9741 0.5434 3.0807 3.1119 3.2618 3.4409 1.6498 1.7369 1.3185 0.8693 0.9017 -0.1682 0.4572 2.8562 17.7252 0.5129 3.0418 18.8771 -4.2777 0.2846 2.6322 0.4255 0.2926 0.0418 0.6862 0.3766 0.0858 -0.6695 -2.1282 -0.4592 -0.3318 -0.0331 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.8791 -0.5828 -0.5064 -0.8734 -0.7484 -0.8175 -0.6978 -0.9389 -0.8509 0.0000 0.3921 4.4248 1.4872 3.9946 1.3849 -73.0126 -68.3385 0.0000 -137.9233 T0329TS024_4-scwrl 239 -9.9163 -10.2929 -10.0000 -0.9932 0.5371 3.0984 3.0363 3.2747 3.4282 1.6823 1.7074 1.3196 0.9980 1.0161 -0.1151 0.5317 2.8712 17.8182 0.5251 3.0437 18.8886 -3.9326 0.5868 5.2990 0.2768 0.3148 0.1423 0.7950 0.3682 0.0292 -0.6234 -1.8724 -0.4414 -0.3447 -0.0522 -0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55.1635 -0.5174 -0.4809 -0.8823 -0.7584 -0.7850 -0.7122 -0.9386 -0.8462 0.0000 0.3858 4.5505 1.5152 4.1667 1.4271 -75.1046 -70.4899 0.0000 -137.3562 T0329TS024_4 239 -9.9163 -10.2929 -9.9916 -0.9866 0.5355 3.1058 3.0481 3.2804 3.4311 1.6823 1.7074 1.3196 0.9980 1.0161 -0.1151 0.5304 2.8709 17.8165 0.5249 3.0437 18.8883 -3.9109 0.5868 5.2990 0.2768 0.2994 0.1423 0.7699 0.2887 0.0292 -0.6276 -1.8855 -0.4444 -0.3447 -0.0522 -0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 55.0823 -0.5174 -0.4809 -0.8809 -0.7533 -0.7850 -0.7122 -0.9386 -0.8462 0.0000 0.3858 4.5517 1.5155 4.1667 1.4271 -75.1046 -70.4899 0.0000 -137.0238 T0329TS664_4 239 -9.7824 -10.1088 -9.8075 -0.9520 0.5395 3.0432 3.0739 3.2732 3.4337 1.6498 1.7369 1.3122 0.8693 0.9017 -0.1682 0.4773 2.8603 17.7504 0.5268 3.0439 18.8901 -3.7246 0.2846 2.6322 0.4255 0.0703 0.0418 0.3473 0.1674 0.0858 -0.6778 -2.1597 -0.4767 -0.3318 -0.0331 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.7238 -0.5588 -0.5064 -0.8579 -0.7438 -0.8175 -0.6978 -0.9389 -0.8509 0.0000 0.3921 4.4210 1.4864 3.9946 1.3849 -73.0126 -68.3385 0.0000 -135.7478 T0329TS710_4 239 -9.7824 -10.1088 -9.8075 -0.9520 0.5395 3.0432 3.0739 3.2732 3.4337 1.6498 1.7369 1.3122 0.8693 0.9017 -0.1682 0.4773 2.8603 17.7504 0.5268 3.0439 18.8901 -3.7246 0.2846 2.6322 0.4255 0.0703 0.0418 0.3473 0.1674 0.0858 -0.6778 -2.1597 -0.4767 -0.3318 -0.0331 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 40.7238 -0.5588 -0.5064 -0.8579 -0.7438 -0.8175 -0.6978 -0.9389 -0.8509 0.0000 0.3921 4.4210 1.4864 3.9946 1.3849 -73.0126 -68.3385 0.0000 -135.7478 T0329TS025_3 239 -9.8243 -10.3682 -9.9582 -0.9461 0.5470 3.0984 3.0562 3.2905 3.4180 1.6735 1.7162 1.2983 0.8377 0.8672 -0.1216 0.4411 2.8530 17.7049 0.4674 3.0349 18.8341 -4.5414 0.5607 5.1284 0.2489 0.3069 0.1423 0.8075 0.3096 0.0329 -0.7280 -2.2904 -0.5469 -0.3903 -0.0416 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 52.4028 -0.5647 -0.5149 -0.8712 -0.6954 -0.8159 -0.7194 -0.9320 -0.8264 0.0000 0.4031 4.3865 1.4785 3.9709 1.3790 -73.0126 -69.0318 0.0000 -133.5591 T0329TS050_2 239 -9.8243 -10.3682 -9.9582 -0.9461 0.5470 3.0984 3.0562 3.2905 3.4180 1.6735 1.7162 1.2983 0.8377 0.8672 -0.1216 0.4411 2.8530 17.7049 0.4674 3.0349 18.8341 -4.5414 0.5607 5.1284 0.2489 0.3069 0.1423 0.8075 0.3096 0.0329 -0.7280 -2.2904 -0.5469 -0.3903 -0.0416 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 52.4028 -0.5647 -0.5149 -0.8712 -0.6954 -0.8159 -0.7194 -0.9320 -0.8264 0.0000 0.4031 4.3865 1.4785 3.9709 1.3790 -73.0126 -69.0318 0.0000 -133.5591 T0329TS025_3-scwrl 239 -9.8243 -10.3682 -9.9665 -0.9490 0.5475 3.0774 3.0480 3.2902 3.4190 1.6735 1.7162 1.2983 0.8377 0.8672 -0.1216 0.4536 2.8555 17.7207 0.4756 3.0362 18.8418 -4.5422 0.5607 5.1284 0.2489 0.3342 0.1423 0.8243 0.3891 0.0329 -0.7280 -2.2904 -0.5469 -0.3903 -0.0416 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 52.5343 -0.5647 -0.5149 -0.8712 -0.6954 -0.8159 -0.7194 -0.9320 -0.8264 0.0000 0.4031 4.3912 1.4796 3.9709 1.3790 -73.0126 -69.0318 0.0000 -133.5214 T0329TS050_2-scwrl 239 -9.8243 -10.3682 -9.9665 -0.9490 0.5475 3.0774 3.0480 3.2902 3.4190 1.6735 1.7162 1.2983 0.8377 0.8672 -0.1216 0.4536 2.8555 17.7207 0.4756 3.0362 18.8418 -4.5422 0.5607 5.1284 0.2489 0.3342 0.1423 0.8243 0.3891 0.0329 -0.7280 -2.2904 -0.5469 -0.3903 -0.0416 -0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 52.5343 -0.5647 -0.5149 -0.8712 -0.6954 -0.8159 -0.7194 -0.9320 -0.8264 0.0000 0.4031 4.3912 1.4796 3.9709 1.3790 -73.0126 -69.0318 0.0000 -133.5214 T0329TS024_1-scwrl 239 -10.0251 -10.5188 -10.1423 -0.9484 0.5347 3.2633 3.1038 3.3060 3.4322 1.6846 1.7366 1.2972 0.9697 0.9950 -0.0358 0.6163 2.8881 17.9231 0.5907 3.0536 18.9503 -3.9930 0.5631 4.8541 0.2720 0.5190 0.1841 1.1339 0.4728 0.0290 -0.6904 -2.1587 -0.5044 -0.3510 -0.0458 -0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 53.3397 -0.5831 -0.5191 -0.8762 -0.7485 -0.8093 -0.7194 -0.9693 -0.8772 0.0000 0.4058 5.4255 1.6911 5.0778 1.6249 -72.9079 -68.0690 0.0000 -121.9763 T0329TS024_1 239 -10.0251 -10.5188 -10.1339 -0.9473 0.5322 3.2889 3.1174 3.2980 3.4338 1.6846 1.7366 1.2972 0.9697 0.9950 -0.0358 0.6035 2.8856 17.9073 0.5831 3.0525 18.9432 -3.9842 0.5631 4.8541 0.2720 0.4817 0.1841 1.0962 0.3515 0.0290 -0.6904 -2.1643 -0.5071 -0.3510 -0.0458 -0.0363 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 53.1365 -0.5831 -0.5191 -0.8740 -0.7485 -0.8093 -0.7194 -0.9693 -0.8772 0.0000 0.4058 5.4247 1.6910 5.0778 1.6249 -72.9079 -68.0690 0.0000 -121.8708 T0329TS025_2-scwrl 239 -10.1506 -10.5021 -10.3431 -0.9842 0.5504 3.1731 3.0620 3.3064 3.4087 1.7305 1.7073 1.2741 1.0254 1.0324 0.0408 0.5485 2.8746 17.8391 0.6004 3.0551 18.9594 -3.4664 0.5396 4.2831 0.2633 0.5044 0.1632 1.1464 0.6402 0.0368 -0.7238 -2.3730 -0.5491 -0.3912 -0.0693 -0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 50.2963 -0.5472 -0.5319 -0.8670 -0.7353 -0.7965 -0.7410 -0.9318 -0.8655 0.0000 0.3875 6.0602 1.8017 5.7474 1.7488 -75.0000 -70.2284 0.0000 -119.6228 T0329TS025_2 239 -10.1506 -10.5021 -10.3264 -0.9775 0.5505 3.1880 3.0496 3.3155 3.4101 1.7305 1.7073 1.2741 1.0254 1.0324 0.0408 0.5829 2.8814 17.8818 0.6185 3.0578 18.9764 -3.4935 0.5396 4.2831 0.2633 0.4215 0.1632 1.0418 0.4770 0.0368 -0.7238 -2.3730 -0.5491 -0.3912 -0.0693 -0.0481 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 50.0769 -0.5472 -0.5319 -0.8670 -0.7353 -0.7965 -0.7410 -0.9318 -0.8655 0.0000 0.3875 6.0695 1.8033 5.7474 1.7488 -75.0000 -70.2284 0.0000 -119.5691 T0329TS664_5-scwrl 239 -10.1339 -10.3849 -10.0921 -0.9820 0.5430 3.1054 3.0822 3.2403 3.4112 1.6945 1.7190 1.2759 0.9768 1.0029 -0.0441 0.6445 2.8937 17.9580 0.7141 3.0723 19.0659 -3.2679 0.6365 4.7317 0.4682 0.3334 0.1339 0.8661 0.4644 0.1370 -0.6820 -2.0944 -0.4626 -0.3130 -0.0520 -0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 53.5496 -0.5540 -0.5277 -0.8480 -0.7607 -0.7692 -0.7050 -0.9248 -0.8909 0.0000 0.3867 6.0986 1.8081 5.7630 1.7515 -75.0000 -70.2979 0.0000 -119.5596 T0329TS113_1-scwrl 239 -9.6569 -9.9665 -9.5146 -0.9529 0.5476 3.1711 3.2216 3.3487 3.4685 1.6740 1.7234 1.3463 0.9431 1.0234 0.0103 0.2888 2.8220 17.5126 0.2968 3.0088 18.6718 -4.3211 0.2780 2.0379 0.2315 0.1633 0.0879 0.4603 0.1925 0.0176 -0.6862 -2.2777 -0.5293 -0.3821 -0.0350 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 37.3568 -0.5212 -0.4681 -0.7994 -0.6790 -0.8049 -0.6691 -0.8877 -0.8017 0.0000 0.4371 4.0014 1.3866 3.5536 1.2680 -71.5481 -66.6417 0.0000 -119.2229 T0329TS664_5 239 -10.1339 -10.3264 -10.2343 -0.9937 0.5431 3.1363 3.1068 3.2867 3.4093 1.6945 1.7190 1.2752 0.9768 1.0029 -0.0441 0.6075 2.8864 17.9123 0.6607 3.0642 19.0159 -2.5102 0.6365 4.7317 0.4682 0.1459 0.1339 0.5523 0.2510 0.1370 -0.7322 -2.2386 -0.5033 -0.3130 -0.0520 -0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 53.1601 -0.5600 -0.5404 -0.8265 -0.7427 -0.7692 -0.7050 -0.9248 -0.8909 0.0000 0.3867 6.0927 1.8071 5.7630 1.7515 -75.0000 -70.2979 0.0000 -118.5523 T0329TS113_1 239 -9.6569 -9.9331 -9.5565 -0.9532 0.5494 3.1697 3.2050 3.3454 3.4671 1.6740 1.7234 1.3432 0.9431 1.0234 0.0103 0.2866 2.8215 17.5097 0.2912 3.0079 18.6664 -4.2823 0.2780 2.0379 0.2315 0.1301 0.0879 0.4728 0.2385 0.0176 -0.7029 -2.3166 -0.5419 -0.3821 -0.0350 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 37.3027 -0.5212 -0.4681 -0.7964 -0.6627 -0.8049 -0.6691 -0.8877 -0.8017 0.0000 0.4371 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