# 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 2hb6A 487 -10.5377 1.2492 1.2001 0.0000 0.2636 0.0037 -0.2310 1.6913 0.0000 -10.8798 -0.9383 3.4184 3.0878 3.0609 3.1921 -3.3738 -0.7999 -0.4375 -0.1606 -0.1387 1.0000 0.0000 0.0000 0.0000 1.6653 1.7949 -0.3664 -0.1249 -0.4213 -0.2343 -1.1281 -1.1308 0.2542 0.7143 2.9076 22.9384 -0.2989 -0.5416 -0.4447 -0.5003 0.1173 -0.4708 -0.5341 -0.9363 -0.0615 23.9655 0.4864 3.0378 0.0000 1.8230 0.5142 -0.4970 -0.6243 0 0 1.0677 -0.1691 -0.5128 -0.6278 0 0 0.8141 -0.2082 33.0000 -4.4151 0.0000 -0.1457 -0.0989 0.1630 0.0000 -0.0881 -1.0020 1.4324 -11.0183 -0.2370 -0.4018 -0.4579 -1.1440 -0.4632 -53.7994 487 -0.996795 -0.995893 -1 -1 -0.994579 -0.996269 -1 -1 0 0 -7 3.53633e-09 -7 -100 -100 33 -894.543 T0318AL242_2 315 -7.0672 0.6885 0.6583 0.0713 3.7526 0.0000 -0.2474 1.1798 0.1446 -11.9511 -0.7820 2.8286 3.0344 3.3373 3.0266 -1.1477 -0.2762 -0.2749 -0.0924 -0.0723 0.0000 1.0000 0.0000 0.0000 3.7555 1.2083 -0.0022 -0.0013 -0.0024 0.0306 -9.7601 -9.7929 0.4157 7.9428 4.5682 36.0392 -0.2648 -0.1859 -0.2373 -0.2817 0.1516 -0.3158 -0.2803 -0.4526 0.0662 35.9909 9.3429 4.5621 0.0951 1.2366 0.3353 1.2488 -0.0118 0 0 1.2748 -0.0012 1.2507 -0.0110 0 0 1.2723 -0.0019 2418.0000 -6.4635 1.0000 0.5860 -0.0006 0.2168 0.0000 1.2620 -0.3564 1.2764 -7.0672 1.1787 -0.3572 -0.4442 -0.8302 -0.0052 -14.1002 315 -0.324583 -0.295688 -0.817615 -0.827586 -0.590636 -0.537313 -0.817615 -0.827586 0.499247 1.88146 0.632048 1.90491 0.644435 -53.5934 -50.6331 2418 -103.928 T0318AL242_2-scwrl 315 -6.8310 0.6661 0.6389 0.0020 3.8933 0.0000 -0.2489 1.0990 0.3747 -11.1324 -0.8754 2.2369 2.0389 2.0495 2.1670 -1.5143 -0.3675 -0.2699 -0.0887 -0.0723 0.0000 1.0000 1.5102 0.0000 3.7861 1.1778 -0.3486 -0.1203 -0.4038 -0.2357 -6.6490 -6.6655 1.4817 4.5851 3.7139 29.2994 -0.3425 -0.2186 -0.2500 -0.3023 0.1632 -0.3361 -0.3074 -0.4325 0.0758 30.1794 5.4658 3.8255 0.1770 1.2217 0.3354 -0.5375 -0.7120 0 0 0.8824 -0.1788 -0.5622 -0.7211 0 0 0.7106 -0.2154 1441.0000 -6.3133 1.0000 0.1329 -0.1033 0.2162 0.2098 -0.1402 -0.4807 1.1777 -7.0754 0.4723 -0.3575 -0.4336 -0.8132 -0.5121 -43.0964 315 -0.409087 -0.38193 -0.81534 -0.788136 -0.574846 -0.529851 -0.83344 -0.835294 0.506585 2.58651 0.95031 1.89981 0.641751 -52.4127 -49.6586 1441 -95.6999 T0318AL257_3 314 -6.9409 0.7054 0.6928 0.0468 3.7226 0.0000 -0.2720 1.1014 0.0468 -9.7352 -0.7780 2.7981 3.0221 3.3245 2.9951 -1.2139 -0.2873 -0.2873 -0.0973 -0.0788 0.0000 1.0000 0.0000 0.0000 3.4932 1.1957 -0.0022 -0.0014 -0.0024 0.0306 -9.7553 -9.7880 0.4010 13.4301 6.4061 50.5384 -0.2489 -0.1904 -0.2272 -0.2855 0.1520 -0.3149 -0.2831 -0.4369 0.0726 50.7646 16.9163 6.4348 0.0239 1.2144 0.3336 1.2489 -0.0117 0 0 1.2742 -0.0016 1.2506 -0.0110 0 0 1.2717 -0.0022 2426.0000 -6.9096 1.0000 0.5913 -0.0010 0.2264 0.0000 1.2616 -0.3625 1.2764 -6.9409 1.2149 -0.3515 -0.4493 -0.8376 -0.0056 -14.0456 314 -0.330131 -0.301848 -0.879912 -0.825843 -0.600731 -0.548507 -0.879912 -0.825843 0.540703 1.99704 0.691665 2.01982 0.70301 -52.7721 -50.2621 2426 -95.0315 T0318AL316_3 314 -6.9409 0.7054 0.6928 0.0468 3.7226 0.0000 -0.2720 1.1014 0.0468 -9.7352 -0.7780 2.7981 3.0221 3.3245 2.9951 -1.2139 -0.2873 -0.2873 -0.0973 -0.0788 0.0000 1.0000 0.0000 0.0000 3.4932 1.1957 -0.0022 -0.0014 -0.0024 0.0306 -9.7553 -9.7880 0.4010 13.4301 6.4061 50.5384 -0.2489 -0.1904 -0.2272 -0.2855 0.1520 -0.3149 -0.2831 -0.4369 0.0726 50.7646 16.9163 6.4348 0.0239 1.2144 0.3336 1.2489 -0.0117 0 0 1.2742 -0.0016 1.2506 -0.0110 0 0 1.2717 -0.0022 2426.0000 -6.9096 1.0000 0.5913 -0.0010 0.2264 0.0000 1.2616 -0.3625 1.2764 -6.9409 1.2149 -0.3515 -0.4493 -0.8376 -0.0056 -14.0456 314 -0.330131 -0.301848 -0.879912 -0.825843 -0.600731 -0.548507 -0.879912 -0.825843 0.540703 1.99704 0.691665 2.01982 0.70301 -52.7721 -50.2621 2426 -95.0315 T0318TS338_4-scwrl 337 -7.6130 0.8400 0.8050 0.0143 3.2443 0.0000 -0.2657 1.2405 0.3890 -11.3971 -0.9013 2.4354 2.1441 2.1457 2.3046 -1.6128 -0.3866 -0.2754 -0.0904 -0.0721 0.0000 1.0000 0.0000 0.0000 3.3083 1.3060 -0.3510 -0.1205 -0.4063 -0.2352 -5.8091 -5.8222 0.3828 4.2858 3.6458 28.7624 -0.3424 -0.2925 -0.3178 -0.3500 0.2042 -0.3760 -0.3820 -0.4829 0.0246 29.1330 4.6896 3.6928 0.1589 1.3466 0.3633 -0.6050 -0.7361 0 0 0.8337 -0.2015 -0.6293 -0.7463 0 0 0.6258 -0.2420 1190.0000 -6.0550 1.0000 0.1186 -0.1179 0.1423 0.2790 -0.1550 -0.5153 1.1910 -7.8778 0.3799 -0.3340 -0.4388 -0.9186 -0.5179 -45.5592 337 -0.432488 -0.392197 -0.808799 -0.754941 -0.626577 -0.563433 -0.87168 -0.853107 0.50924 2.84668 1.04615 2.15996 0.770092 -55.2875 -52.1843 1190 -94.4749 T0318TS338_4 337 -7.6293 0.8427 0.8084 0.0143 3.2241 0.0000 -0.2657 1.2352 0.2709 -11.3768 -0.8858 2.4673 2.1604 2.1787 2.3159 -1.6878 -0.4018 -0.2754 -0.0904 -0.0721 0.0000 1.0000 0.0000 0.0000 3.3002 1.3070 -0.3510 -0.1208 -0.4064 -0.2357 -5.7842 -5.7973 0.3810 4.2842 3.6455 28.7597 -0.3419 -0.2927 -0.3143 -0.3540 0.2246 -0.3301 -0.3409 -0.4844 0.0246 29.1594 4.7095 3.6962 0.0438 1.3507 0.3595 -0.6029 -0.7342 0 0 0.8354 -0.2010 -0.6270 -0.7442 0 0 0.6269 -0.2417 1183.0000 -4.5282 1.0000 0.1193 -0.1175 0.1326 0.1792 -0.1521 -0.5560 1.1978 -7.9104 0.3716 -0.3341 -0.4441 -0.9227 -0.5160 -45.9744 337 -0.440785 -0.408624 -0.79957 -0.728938 -0.626577 -0.563433 -0.87168 -0.853107 0.50924 2.84117 1.04422 2.16388 0.771901 -55.3901 -52.2627 1183 -94.1441 T0318TS021_1_2-scwrl 321 -7.2668 0.8046 0.8047 0.0244 3.5936 0.0000 -0.2931 1.1535 0.4012 -10.5866 -0.8719 2.2737 2.0248 2.0176 2.1576 -1.5222 -0.3702 -0.2577 -0.0900 -0.0713 0.0000 1.0000 0.0000 0.0000 3.5950 1.2408 -0.3488 -0.1197 -0.4038 -0.2338 -6.2845 -6.2994 0.6132 10.4103 5.3184 41.9577 -0.3596 -0.2355 -0.2106 -0.2727 0.2087 -0.2916 -0.2788 -0.4576 0.1243 41.8212 12.6489 5.3011 0.1526 1.2777 0.3436 -0.6115 -0.7541 0 0 0.8252 -0.2019 -0.6340 -0.7633 0 0 0.6259 -0.2441 1339.0000 -6.4578 1.0000 0.1247 -0.1128 0.2565 0.2322 -0.1666 -0.4969 1.1768 -7.6090 0.4833 -0.3516 -0.4425 -0.8878 -0.5259 -45.1642 321 -0.4033 -0.37577 -0.815003 -0.75 -0.55603 -0.511194 -0.856358 -0.840491 0.514945 2.66741 0.981106 2.02657 0.706345 -54.7228 -51.8343 1339 -92.8833 T0318TS021_2_2-scwrl 321 -7.2668 0.8046 0.8047 0.0244 3.5936 0.0000 -0.2931 1.1535 0.4012 -10.5866 -0.8719 2.2737 2.0248 2.0176 2.1576 -1.5222 -0.3702 -0.2577 -0.0900 -0.0713 0.0000 1.0000 0.0000 0.0000 3.5950 1.2408 -0.3488 -0.1197 -0.4038 -0.2338 -6.2845 -6.2994 0.6132 10.4103 5.3184 41.9577 -0.3596 -0.2355 -0.2106 -0.2727 0.2087 -0.2916 -0.2788 -0.4576 0.1243 41.8212 12.6489 5.3011 0.1526 1.2777 0.3436 -0.6115 -0.7541 0 0 0.8252 -0.2019 -0.6340 -0.7633 0 0 0.6259 -0.2441 1339.0000 -6.4578 1.0000 0.1247 -0.1128 0.2565 0.2322 -0.1666 -0.4969 1.1768 -7.6090 0.4833 -0.3516 -0.4425 -0.8878 -0.5259 -45.1642 321 -0.4033 -0.37577 -0.815003 -0.75 -0.55603 -0.511194 -0.856358 -0.840491 0.514945 2.66741 0.981106 2.02657 0.706345 -54.7228 -51.8343 1339 -92.8833 T0318TS021_3_2-scwrl 321 -7.2668 0.8046 0.8047 0.0244 3.5936 0.0000 -0.2931 1.1535 0.4012 -10.5866 -0.8719 2.2737 2.0248 2.0176 2.1576 -1.5222 -0.3702 -0.2577 -0.0900 -0.0713 0.0000 1.0000 0.0000 0.0000 3.5950 1.2408 -0.3488 -0.1197 -0.4038 -0.2338 -6.2845 -6.2994 0.6132 10.4103 5.3184 41.9577 -0.3596 -0.2355 -0.2106 -0.2727 0.2087 -0.2916 -0.2788 -0.4576 0.1243 41.8212 12.6489 5.3011 0.1526 1.2777 0.3436 -0.6115 -0.7541 0 0 0.8252 -0.2019 -0.6340 -0.7633 0 0 0.6259 -0.2441 1339.0000 -6.4578 1.0000 0.1247 -0.1128 0.2565 0.2322 -0.1666 -0.4969 1.1768 -7.6090 0.4833 -0.3516 -0.4425 -0.8878 -0.5259 -45.1642 321 -0.4033 -0.37577 -0.815003 -0.75 -0.55603 -0.511194 -0.856358 -0.840491 0.514945 2.66741 0.981106 2.02657 0.706345 -54.7228 -51.8343 1339 -92.8833 T0318TS021_1_2 321 -7.3035 0.8051 0.8038 0.0244 3.5734 0.0000 -0.2931 1.1687 0.2811 -10.6762 -0.8650 2.3015 2.0471 2.0383 2.1703 -1.5943 -0.3904 -0.2579 -0.0900 -0.0713 0.0000 1.0000 0.0000 0.0000 3.5801 1.2440 -0.3485 -0.1197 -0.4038 -0.2335 -6.2385 -6.2532 0.3739 10.2598 5.2693 41.5702 -0.3535 -0.2294 -0.1935 -0.2589 0.2392 -0.2782 -0.2739 -0.4768 0.1180 41.6037 12.5341 5.2736 0.0413 1.2827 0.3471 -0.6110 -0.7475 0 0 0.8258 -0.2019 -0.6338 -0.7569 0 0 0.6260 -0.2438 1327.0000 -4.7976 1.0000 0.1320 -0.1141 0.2646 0.1629 -0.1638 -0.5255 1.1772 -7.6130 0.4628 -0.3569 -0.4481 -0.8923 -0.5237 -45.4668 321 -0.406543 -0.38193 -0.801044 -0.72093 -0.560791 -0.514925 -0.856358 -0.841463 0.511066 2.75593 1.01376 2.02498 0.705562 -54.8768 -51.9785 1327 -91.2516 T0318TS021_2_2 321 -7.3035 0.8051 0.8038 0.0244 3.5734 0.0000 -0.2931 1.1687 0.2811 -10.6762 -0.8650 2.3015 2.0471 2.0383 2.1703 -1.5943 -0.3904 -0.2579 -0.0900 -0.0713 0.0000 1.0000 0.0000 0.0000 3.5801 1.2440 -0.3485 -0.1197 -0.4038 -0.2335 -6.2385 -6.2532 0.3739 10.2598 5.2693 41.5702 -0.3535 -0.2294 -0.1935 -0.2589 0.2392 -0.2782 -0.2739 -0.4768 0.1180 41.6037 12.5341 5.2736 0.0413 1.2827 0.3471 -0.6110 -0.7475 0 0 0.8258 -0.2019 -0.6338 -0.7569 0 0 0.6260 -0.2438 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1.01376 2.02498 0.705562 -54.8768 -51.9785 1327 -91.2516 T0318TS022_2_2 324 -7.4623 0.8121 0.7958 0.0530 3.4975 0.0000 -0.2745 1.2151 0.4338 -11.8086 -0.8634 2.3421 2.0901 2.0903 2.2413 -1.5837 -0.3793 -0.2563 -0.0903 -0.0706 0.0000 1.0000 1.5047 0.0000 3.9298 1.2757 -0.3529 -0.1227 -0.4096 -0.2424 -6.1100 -6.1243 0.4019 4.0923 3.6025 28.4204 -0.3655 -0.2457 -0.2153 -0.2718 0.1906 -0.2961 -0.2894 -0.4506 0.1017 28.7902 4.4294 3.6494 0.1720 1.2876 0.3500 -0.5962 -0.7294 0 0 0.8514 -0.1865 -0.6198 -0.7382 0 0 0.6552 -0.2254 1286.0000 -5.9922 1.0000 0.1245 -0.1103 0.2451 0.2383 -0.1509 -0.5214 1.1786 -7.6823 0.4895 -0.3626 -0.4399 -0.9027 -0.5129 -44.9750 324 -0.423458 -0.377823 -0.790635 -0.71875 -0.603886 -0.541045 -0.883904 -0.852941 0.509659 2.69384 0.990968 2.14615 0.763677 -54.3634 -51.2868 1286 -90.4754 T0318TS022_2_2-scwrl 324 -7.4257 0.8123 0.7974 0.0530 3.5177 0.0000 -0.2745 1.2090 0.4338 -11.8371 -0.8636 2.3350 2.0804 2.0853 2.2335 -1.5761 -0.3773 -0.2544 -0.0903 -0.0706 0.0000 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