# 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_meta01 + 0 * align_bonus_constraints_meta01 + 0 * non_contacts_constraints_meta01 + 0 * non_contacts_bonus_constraints_meta01 + 0 * rejected_constraints_meta01 + 0 * rejected_bonus_constraints_meta01 + 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_meta01 align_bonus_constraints_meta01 non_contacts_constraints_meta01 non_contacts_bonus_constraints_meta01 rejected_constraints_meta01 rejected_bonus_constraints_meta01 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 10N 10N 10N 10N 10N 10N 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2hi0A 239 -10.0586 0.9897 0.9962 0.0000 0.1813 0.0026 -0.4203 1.2908 0.0000 -10.2510 -1.0676 3.3557 3.1091 3.0723 3.1804 -3.2135 -0.7852 -0.4541 -0.1049 -0.0798 1.0000 0.0000 0.0000 0.0000 1.2658 1.6535 -0.5658 -0.2418 -0.6964 -0.5290 -0.9813 -0.9823 0.2227 14.4261 6.8116 42.2714 -0.5042 -0.8258 -0.7753 -0.8397 -0.8296 -0.8069 -0.7793 -1.4525 -1.1299 41.9408 17.9964 6.7583 0.0000 1.7051 0.5547 -0.5980 -0.6532 0 0 0.6974 -0.1943 -0.6222 -0.6654 0 0 0.5065 -0.2223 20.0000 -4.7752 0.0000 -0.3379 -0.1310 -0.7991 0.0000 -0.5657 -0.9833 0.8443 -10.4268 -0.5669 -0.5160 -0.5733 -1.4949 -0.6498 -72.6857 239 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 0.0000 0.0000 -7.0000 0.0000 -7.0000 -100.0000 -100.0000 20.0000 -895.0000 T0329TS383_1-scwrl 207 -8.3849 0.7756 0.7728 0.0084 0.3766 0.0000 -0.2744 1.1069 0.6611 -8.6862 -1.0424 2.8847 2.7816 2.7343 2.8164 -2.0167 -0.4821 -0.3844 -0.1079 -0.0760 0.0000 0.0000 0.0000 0.0000 1.8077 1.3919 -0.5652 -0.2465 -0.7089 -0.5554 -3.7623 -3.7807 0.8378 17.9309 8.4536 52.4613 -0.4190 -0.0862 -0.6332 -0.6019 -0.6462 -0.6372 -0.6022 -0.6275 -0.2324 52.6850 23.0186 8.4896 0.3150 1.4394 0.4727 -0.5061 -0.6297 0 0 0.6297 -0.2142 -0.5343 -0.6418 0 0 0.4703 -0.2473 296.0000 -5.8913 0.0000 -0.3685 -0.1459 -0.5979 0.3556 -0.4598 -0.6569 0.7504 -8.7280 -0.2207 -0.4181 -0.4288 -1.2236 -0.5980 -60.8116 207 -0.4091 -0.4723 -0.7667 -0.7070 -0.6646 -0.7050 -0.8088 -0.7903 0.3829 2.5227 0.9253 2.0090 0.6976 -66.7364 -62.8433 296.0000 -147.1263 T0329AL243_1-scwrl 207 -8.4017 0.7794 0.7735 0.0084 0.3776 0.0000 -0.2718 1.1073 0.6569 -8.6611 -1.0457 2.8805 2.7754 2.7320 2.8221 -2.0167 -0.4821 -0.3844 -0.1079 -0.0760 0.0000 0.0000 0.0000 0.0000 1.7994 1.3935 -0.5652 -0.2459 -0.7089 -0.5554 -3.7595 -3.7779 0.8376 17.8853 8.4298 52.3141 -0.4145 -0.0791 -0.6332 -0.6019 -0.6462 -0.6372 -0.6022 -0.6205 -0.2321 52.7285 23.0368 8.4966 0.3139 1.4450 0.4705 -0.4995 -0.6286 0 0 0.6351 -0.2128 -0.5243 -0.6397 0 0 0.4708 -0.2472 296.0000 -5.8773 0.0000 -0.3685 -0.1459 -0.5979 0.3473 -0.4555 -0.6569 0.7534 -8.7197 -0.2207 -0.4185 -0.4307 -1.2221 -0.5970 -60.7615 207 -0.4091 -0.4723 -0.7667 -0.7070 -0.6646 -0.7050 -0.8088 -0.7903 0.3836 2.5280 0.9274 2.0033 0.6948 -66.7364 -62.9038 296.0000 -147.0637 T0329TS024_5-scwrl 239 -9.8912 0.9625 0.9973 0.1674 0.2660 0.0314 0.0400 1.3720 0.8243 -9.8577 -0.9764 3.4564 3.1177 3.1078 3.3634 -1.8534 -0.4504 -0.3236 -0.0462 -0.0374 1.0000 0.0000 0.0000 0.0000 5.4587 1.6623 -0.5781 -0.2474 -0.7108 -0.5518 -0.9806 -0.9811 0.6713 0.4641 2.8576 17.7338 -0.5012 -0.3023 -0.5625 -0.5287 -0.5843 -0.6557 -0.6549 -0.7083 -1.0040 18.5612 0.1819 2.9909 0.2996 1.7004 0.5517 -0.6340 -0.6775 0 0 0.7385 -0.2126 -0.6560 -0.6869 0 0 0.5364 -0.2502 0.0000 -3.8266 0.0000 -0.3918 -0.1567 -0.6593 0.4184 -0.5571 -0.6402 0.8699 -10.1590 -0.5408 -0.5042 -0.6269 -1.4680 -0.6333 -68.7920 239 -0.4951 -0.4979 -0.8483 -0.7697 -0.7678 -0.6906 -0.9331 -0.8649 0.3837 3.8978 1.3604 3.3300 1.2030 -74.6862 -69.5733 0.0000 -146.9272 T0329AL380_1-scwrl 207 -8.3515 0.7707 0.7692 0.0000 0.3792 0.0000 -0.2800 1.1075 0.6192 -8.6276 -1.0251 2.9127 2.7722 2.7601 2.8659 -1.9715 -0.4718 -0.3771 -0.1043 -0.0760 0.0000 0.0000 0.0000 0.0000 1.7664 1.4125 -0.5467 -0.2378 -0.6810 -0.5294 -3.7502 -3.7686 0.8404 17.9434 8.4601 52.5016 -0.3767 -0.0609 -0.6026 -0.5671 -0.6041 -0.6000 -0.5908 -0.6387 -0.2070 52.7419 23.0423 8.4988 0.3029 1.4524 0.4715 -0.4602 -0.6112 0 0 0.6304 -0.2147 -0.4838 -0.6221 0 0 0.4651 -0.2488 291.0000 -5.8315 0.0000 -0.3285 -0.1375 -0.5549 0.3389 -0.4233 -0.6444 0.7756 -8.6276 -0.2047 -0.4035 -0.4353 -1.1936 -0.5838 -59.3189 207 -0.4044 -0.4596 -0.7582 -0.7013 -0.6554 -0.6835 -0.7977 -0.7787 0.3958 2.6145 0.9611 2.0312 0.7086 -66.3180 -62.6240 291.0000 -140.2153 T0329TS102_1-scwrl 207 -8.3431 0.7980 0.7912 0.0084 0.3797 0.0000 -0.2447 1.1316 0.6109 -8.5356 -1.0553 2.9204 2.8360 2.7709 2.8869 -1.9681 -0.4691 -0.3700 -0.1042 -0.0760 0.0000 0.0000 0.0000 0.0000 1.7508 1.4095 -0.5629 -0.2450 -0.7089 -0.5554 -3.7340 -3.7523 0.8382 17.7749 8.3727 51.9594 -0.3979 -0.0551 -0.5820 -0.5492 -0.5892 -0.5755 -0.5555 -0.7046 -0.2066 52.6846 23.0184 8.4895 0.2902 1.4487 0.4786 -0.5081 -0.6240 0 0 0.6429 -0.2128 -0.5412 -0.6385 0 0 0.4938 -0.2414 312.0000 -5.9121 0.0000 -0.3722 -0.1415 -0.5425 0.3305 -0.4808 -0.6318 0.7632 -8.6695 -0.2057 -0.4206 -0.4363 -1.1841 -0.5994 -60.2520 207 -0.3986 -0.4468 -0.7207 -0.6954 -0.6452 -0.6691 -0.7795 -0.7815 0.3934 2.6225 0.9641 2.0871 0.7358 -65.7950 -61.9205 312.0000 -135.0391 T0329TS338_4-scwrl 214 -8.9874 1.0117 1.0166 0.0377 0.3463 0.0000 -0.2208 1.2291 0.5649 -8.9791 -1.0421 3.0819 3.0006 2.9437 3.0830 -1.7455 -0.4199 -0.3245 -0.0928 -0.0692 0.0000 0.0000 0.0000 0.0000 2.5866 1.5621 -0.5702 -0.2487 -0.7040 -0.5427 -2.8147 -2.8277 0.7230 17.7466 8.3581 51.8688 -0.4557 -0.1756 -0.5284 -0.4954 -0.5191 -0.5636 -0.5144 -0.5902 -0.4920 52.2467 22.8346 8.4190 0.2244 1.5859 0.4985 -0.5683 -0.6478 0 0 0.6060 -0.2163 -0.5944 -0.6611 0 0 0.4272 -0.2483 198.0000 -5.0126 0.0000 -0.4124 -0.1331 -0.5244 0.2720 -0.5382 -0.6402 0.7652 -9.4059 -0.3476 -0.4384 -0.5118 -1.1818 -0.6199 -63.0656 214 -0.4120 -0.4553 -0.7390 -0.6993 -0.6565 -0.6547 -0.7752 -0.7647 0.4176 2.8610 1.0512 2.1498 0.7654 -68.9331 -64.4550 198.0000 -133.9193 T0329TS024_2-scwrl 239 -9.7155 1.1351 1.1917 0.2134 0.3061 0.0462 -0.1269 1.3663 0.6736 -9.6569 -0.9821 3.4534 3.1508 3.0721 3.3211 -1.7345 -0.4054 -0.2804 -0.0578 -0.0404 1.0000 0.0000 0.0000 0.0000 5.2852 1.6467 -0.5737 -0.2493 -0.7085 -0.5489 -0.9812 -0.9815 0.6782 0.4464 2.8540 17.7116 -0.5191 -0.4423 -0.6064 -0.5577 -0.6233 -0.6256 -0.6019 -0.8810 -0.9684 18.6109 0.2334 2.9989 0.1998 1.6694 0.5345 -0.6369 -0.6848 0 0 0.7412 -0.2137 -0.6585 -0.6938 0 0 0.5364 -0.2529 0.0000 -3.2022 0.0000 -0.3554 -0.1556 -0.6437 0.1757 -0.5583 -0.6402 0.8704 -10.0167 -0.4548 -0.4554 -0.6197 -1.3946 -0.6412 -68.1626 239 -0.4061 -0.4638 -0.6675 -0.7171 -0.6759 -0.6835 -0.8242 -0.8636 0.4029 3.5310 1.2616 2.8713 1.0548 -76.1506 -70.9415 0.0000 -133.9149 T0329TS664_4-scwrl 239 -9.7824 0.8693 0.9017 0.0418 0.4309 0.0858 -0.1904 1.3186 0.6862 -9.8745 -0.9741 3.4410 3.0808 3.1120 3.2619 -1.9125 -0.4374 -0.3088 -0.0320 -0.0192 1.0000 0.0000 0.0000 0.0000 2.6322 1.6499 -0.5814 -0.2580 -0.7160 -0.5557 -0.9805 -0.9808 0.2846 0.6244 2.8897 17.9332 -0.5449 -0.3313 -0.5350 -0.5380 -0.5709 -0.6485 -0.6387 -0.9251 -0.7767 19.1387 0.7921 3.0840 0.2926 1.7369 0.5435 -0.6579 -0.6906 0 0 0.7028 -0.2143 -0.6667 -0.6923 0 0 0.4763 -0.2632 0.0000 -4.2777 0.0000 -0.2869 -0.1666 -0.6503 0.3766 -0.5620 -0.6695 0.8432 -10.1423 -0.5552 -0.5329 -0.6450 -1.4239 -0.6369 -69.3265 239 -0.5292 -0.5064 -0.8314 -0.7484 -0.7810 -0.6978 -0.9137 -0.8509 0.3921 4.4248 1.4872 3.9946 1.3849 -73.0126 -68.3385 0.0000 -132.5314 T0329TS710_4-scwrl 239 -9.7824 0.8693 0.9017 0.0418 0.4309 0.0858 -0.1904 1.3186 0.6862 -9.8745 -0.9741 3.4410 3.0808 3.1120 3.2619 -1.9125 -0.4374 -0.3088 -0.0320 -0.0192 1.0000 0.0000 0.0000 0.0000 2.6322 1.6499 -0.5814 -0.2580 -0.7160 -0.5557 -0.9805 -0.9808 0.2846 0.6244 2.8897 17.9332 -0.5449 -0.3313 -0.5350 -0.5380 -0.5709 -0.6485 -0.6387 -0.9251 -0.7767 19.1387 0.7921 3.0840 0.2926 1.7369 0.5435 -0.6579 -0.6906 0 0 0.7028 -0.2143 -0.6667 -0.6923 0 0 0.4763 -0.2632 0.0000 -4.2777 0.0000 -0.2869 -0.1666 -0.6503 0.3766 -0.5620 -0.6695 0.8432 -10.1423 -0.5552 -0.5329 -0.6450 -1.4239 -0.6369 -69.3265 239 -0.5292 -0.5064 -0.8314 -0.7484 -0.7810 -0.6978 -0.9137 -0.8509 0.3921 4.4248 1.4872 3.9946 1.3849 -73.0126 -68.3385 0.0000 -132.5314 T0329TS024_4-scwrl 239 -9.9163 0.9980 1.0161 0.1423 0.2822 0.0292 -0.1151 1.3196 0.7950 -10.0000 -0.9932 3.4283 3.0984 3.0364 3.2747 -1.7123 -0.4286 -0.3307 -0.0511 -0.0362 1.0000 0.0000 0.0000 0.0000 5.2990 1.6823 -0.5793 -0.2552 -0.7148 -0.5562 -0.9802 -0.9806 0.5868 0.6430 2.8934 17.9561 -0.5500 -0.4859 -0.7016 -0.6437 -0.7054 -0.6799 -0.6437 -0.8715 -1.0335 19.0125 0.6570 3.0636 0.3148 1.7075 0.5371 -0.6827 -0.7173 0 0 0.6834 -0.2276 -0.6965 -0.7232 0 0 0.4591 -0.2737 0.0000 -3.9326 0.0000 -0.3240 -0.1722 -0.6703 0.3682 -0.5892 -0.6234 0.8328 -10.2929 -0.5724 -0.5138 -0.6482 -1.5571 -0.6615 -71.6472 239 -0.4529 -0.4809 -0.8460 -0.7584 -0.7442 -0.7122 -0.9205 -0.8462 0.3858 4.5505 1.5152 4.1667 1.4271 -75.1046 -70.4899 0.0000 -131.7284 T0329TS025_3-scwrl 239 -9.8243 0.8377 0.8672 0.1423 0.2544 0.0329 -0.1216 1.2984 0.8243 -9.9665 -0.9490 3.4191 3.0775 3.0481 3.2902 -2.2112 -0.5440 -0.3852 -0.0404 -0.0287 1.0000 0.0000 0.0000 0.0000 5.1284 1.6735 -0.5794 -0.2567 -0.7141 -0.5571 -0.9805 -0.9807 0.5607 0.6141 2.8877 17.9204 -0.5461 -0.5032 -0.5134 -0.5516 -0.5830 -0.6226 -0.6341 -1.0000 -0.9162 19.1036 0.7545 3.0783 0.3342 1.7162 0.5475 -0.6721 -0.7041 0 0 0.6814 -0.2292 -0.6842 -0.7091 0 0 0.4584 -0.2744 0.0000 -4.5422 0.0000 -0.3711 -0.1718 -0.6393 0.3891 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