# 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 2i6cA 160 -9.5250 1.1984 1.1748 0.0063 0.1699 0.0000 -0.2861 1.2529 0.0187 -9.5500 -0.8103 3.4342 3.1120 3.0880 3.3484 -3.0078 -0.7030 -0.4707 -0.2119 -0.1623 0.0000 0.0000 0.0000 0.0000 0.8205 1.5611 -0.6291 -0.2433 -0.7893 -0.5605 -0.9844 -0.9855 0.1704 -0.7144 2.5695 13.9493 -0.5097 -0.9163 -0.6525 -0.5448 0.2050 -0.4807 -0.5273 -1.4012 0.0655 15.1837 -0.8746 2.7969 0.0018 1.6037 0.5784 -0.5336 -0.6138 0 0 0.2514 -0.3049 0.0000 -4.2767 0.0000 -0.2274 -0.2923 0.2655 0.0063 -0.5330 -0.8812 0.2741 -9.7750 -0.3132 -0.5844 -0.5588 -1.6225 -0.6175 -71.6722 160 -1 -1 -1 -1 -1 -1 -1 -1 0 6.2127e-10 -7 1.17804e-09 -7 -100 -100 0 -895 T0374AL243_5 155 -8.7500 0.9317 0.8849 0.0813 0.5532 0.0000 -0.1039 1.3358 0.0813 -12.5500 -0.5595 4.9813 4.7940 5.5107 5.0754 -2.0511 -0.4862 -0.4862 -0.2260 -0.1776 0.0000 1.0000 0.0000 0.0000 2.1039 1.6099 -0.0000 0.0000 0.0000 0.0596 -9.5101 -9.5812 0.3381 17.8457 8.4093 45.6528 -0.1960 -0.4878 -0.5050 -0.3993 0.1769 -0.4310 -0.4193 -0.9720 0.2619 46.5750 23.2497 8.5792 0.0419 1.6296 0.5327 1.2771 0.0000 0 0 1.2772 0.0000 630.0000 -5.3775 1.0000 0.2071 0.0000 0.1145 0.0000 1.2771 -0.6125 1.2771 -8.7500 0.7550 -0.4700 -0.4084 -1.4040 0.0000 -24.8812 155 -0.579624 -0.546099 -0.80949 -0.785714 -0.902019 -0.802083 -0.80949 -0.785714 0.52417 3.36744 1.21415 3.40017 1.22383 -72.5 -69.051 630 -126.546 T0374TS383_5 155 -8.7500 0.9317 0.8849 0.0813 0.5532 0.0000 -0.1039 1.3358 0.0813 -12.5500 -0.5595 4.9813 4.7940 5.5107 5.0754 -2.0511 -0.4862 -0.4862 -0.2260 -0.1776 0.0000 1.0000 0.0000 0.0000 2.1039 1.6099 -0.0000 0.0000 0.0000 0.0596 -9.5101 -9.5812 0.3381 17.8457 8.4093 45.6528 -0.1960 -0.4878 -0.5050 -0.3993 0.1769 -0.4310 -0.4193 -0.9720 0.2619 46.5750 23.2497 8.5792 0.0419 1.6296 0.5327 1.2771 0.0000 0 0 1.2772 0.0000 630.0000 -5.3775 1.0000 0.2071 0.0000 0.1145 0.0000 1.2771 -0.6125 1.2771 -8.7500 0.7550 -0.4700 -0.4084 -1.4040 0.0000 -24.8812 155 -0.579624 -0.546099 -0.80949 -0.785714 -0.902019 -0.802083 -0.80949 -0.785714 0.52417 3.36744 1.21415 3.40017 1.22383 -72.5 -69.051 630 -126.546 T0374TS389_1-scwrl 160 -9.2875 0.7780 0.7438 0.0938 0.1240 0.0743 -0.1571 1.3447 0.6813 -9.3500 -0.7222 3.5713 3.1161 3.1460 3.4518 -2.3996 -0.5829 -0.5021 -0.2270 -0.1900 1.0000 0.0000 0.0000 0.0000 1.7151 1.6355 -0.6295 -0.2422 -0.7846 -0.5447 -0.9857 -0.9857 0.2533 -0.3447 2.6822 14.5611 -0.4615 -0.5687 -0.5711 -0.4505 0.2089 -0.4661 -0.4709 -1.1313 0.2221 15.4930 -0.6228 2.8538 0.3412 1.6537 0.6186 -0.5187 -0.6038 0 0 0.2456 -0.3171 0.0000 -5.1822 0.0000 -0.3343 -0.3413 0.1788 0.3438 -0.5737 -0.7250 0.1452 -9.6125 -0.3175 -0.4829 -0.4756 -1.3201 -0.6451 -68.0995 160 -0.627618 -0.588652 -0.809882 -0.715517 -0.87994 -0.802083 -0.835359 -0.793814 0.499695 4.49851 1.50375 3.31192 1.19753 -74.0625 -69.7323 0 -125.494 T0374TS568_2-scwrl 160 -9.5125 1.1768 1.1263 0.2313 0.4610 0.1590 -0.1057 1.3142 1.2312 -9.1875 -0.7810 3.4983 3.2052 3.2329 3.4224 -1.2453 -0.2867 -0.2454 -0.0801 -0.0538 1.0000 0.0000 0.0000 0.0000 3.8963 1.6332 -0.6360 -0.2509 -0.7919 -0.5489 -0.9858 -0.9859 0.4355 -0.4892 2.6445 14.3565 -0.4622 -0.2597 -0.4881 -0.3445 0.1704 -0.3915 -0.3992 -0.8447 0.2063 15.4796 -0.6352 2.8514 0.5243 1.6386 0.5845 -0.5937 -0.6431 0 0 0.1717 -0.3323 0.0000 -2.2797 0.0000 -0.2276 -0.3300 0.1991 0.4062 -0.6320 -0.5062 0.1305 -9.5250 -0.3426 -0.5713 -0.5384 -1.2950 -0.6711 -69.0226 160 -0.474097 -0.446809 -0.922169 -0.777778 -0.689183 -0.625 -0.967884 -0.857143 0.49478 4.44134 1.49096 3.06795 1.12101 -76.0938 -71.6034 0 -125.362 T0374TS675_1-scwrl 160 -9.5125 1.1768 1.1263 0.2313 0.4610 0.1590 -0.1057 1.3142 1.2312 -9.1875 -0.7810 3.4983 3.2052 3.2329 3.4224 -1.2453 -0.2867 -0.2454 -0.0801 -0.0538 1.0000 0.0000 0.0000 0.0000 3.8963 1.6332 -0.6360 -0.2509 -0.7919 -0.5489 -0.9858 -0.9859 0.4355 -0.4892 2.6445 14.3565 -0.4622 -0.2597 -0.4881 -0.3445 0.1704 -0.3915 -0.3992 -0.8447 0.2063 15.4796 -0.6352 2.8514 0.5243 1.6386 0.5845 -0.5937 -0.6431 0 0 0.1717 -0.3323 0.0000 -2.2797 0.0000 -0.2276 -0.3300 0.1991 0.4062 -0.6320 -0.5062 0.1305 -9.5250 -0.3426 -0.5713 -0.5384 -1.2950 -0.6711 -69.0226 160 -0.474097 -0.446809 -0.922169 -0.777778 -0.689183 -0.625 -0.967884 -0.857143 0.49478 4.44134 1.49096 3.06795 1.12101 -76.0938 -71.6034 0 -125.362 T0374TS024_5-scwrl 160 -9.3500 1.2892 1.2573 0.2125 0.3261 0.0454 -0.0229 1.3074 1.0063 -9.3500 -0.7738 3.4981 3.1873 3.1573 3.3931 -1.5794 -0.3549 -0.2831 -0.0971 -0.0481 1.0000 0.0000 0.0000 0.0000 6.4393 1.5862 -0.6384 -0.2500 -0.7951 -0.5644 -0.9862 -0.9862 0.7368 -0.6007 2.6114 14.1768 -0.4724 -0.4753 -0.4041 -0.2825 0.1745 -0.3812 -0.3522 -0.8455 0.3093 15.3811 -0.7225 2.8332 0.4073 1.6369 0.5708 -0.6385 -0.6848 0 0 0.1549 -0.3335 0.0000 -2.2399 0.0000 -0.2545 -0.3151 0.2194 0.3438 -0.6509 -0.5500 0.1567 -9.5125 -0.3614 -0.5875 -0.5476 -1.5325 -0.6947 -72.6921 160 -0.534742 -0.468085 -0.829509 -0.75 -0.707332 -0.614583 -0.884694 -0.842857 0.483241 4.38366 1.47788 2.97566 1.09047 -74.0625 -69.6268 0 -122.213 T0374TS024_5 160 -9.3500 1.2892 1.2573 0.2125 0.3261 0.0454 -0.0229 1.3074 1.0063 -9.3500 -0.7738 3.4979 3.1791 3.1563 3.3914 -1.5794 -0.3549 -0.2831 -0.0971 -0.0481 1.0000 0.0000 0.0000 0.0000 6.4393 1.5862 -0.6384 -0.2500 -0.7951 -0.5644 -0.9862 -0.9862 0.7368 -0.6025 2.6108 14.1736 -0.4724 -0.4753 -0.4041 -0.2825 0.1745 -0.3812 -0.3522 -0.8455 0.3093 15.3792 -0.7241 2.8329 0.4073 1.6369 0.5707 -0.6385 -0.6848 0 0 0.1549 -0.3335 0.0000 -2.2525 0.0000 -0.2545 -0.3151 0.2194 0.3438 -0.6509 -0.5500 0.1567 -9.5125 -0.3614 -0.5875 -0.5476 -1.5325 -0.6947 -72.6921 160 -0.534742 -0.468085 -0.829509 -0.75 -0.707332 -0.614583 -0.884694 -0.842857 0.483241 4.39028 1.47939 2.97566 1.09047 -74.0625 -69.6268 0 -122.16 T0374TS389_1 160 -9.2875 0.7780 0.7438 0.0938 0.1240 0.0743 -0.1571 1.3517 0.3563 -9.3000 -0.7378 3.5671 2.9805 3.0307 3.4084 -2.4471 -0.5887 -0.5021 -0.2270 -0.1900 1.0000 0.0000 0.0000 0.0000 1.7151 1.6355 -0.6295 -0.2430 -0.7844 -0.5442 -0.9857 -0.9857 0.2533 -0.2788 2.6982 14.6481 -0.4569 -0.5687 -0.5693 -0.4560 0.2383 -0.4578 -0.4678 -1.1313 0.2221 15.5517 -0.5674 2.8646 0.1495 1.6537 0.5857 -0.5171 -0.6015 0 0 0.2531 -0.3122 0.0000 -5.0746 0.0000 -0.3294 -0.3407 0.1649 0.1375 -0.5710 -0.7250 0.1470 -9.5125 -0.3246 -0.4829 -0.4592 -1.3201 -0.6425 -68.0563 160 -0.610821 -0.58156 -0.777209 -0.706897 -0.87994 -0.802083 -0.835359 -0.793814 0.499695 4.52728 1.51012 3.31192 1.19753 -74.0625 -69.7323 0 -122.012 T0374TS024_2 160 -9.2375 1.2201 1.1576 0.2188 0.2986 0.0397 -0.0618 1.2975 0.6750 -9.2000 -0.8067 3.5302 3.1208 3.1395 3.4250 -1.7659 -0.4285 -0.3126 -0.1006 -0.0603 1.0000 0.0000 0.0000 0.0000 5.7187 1.5958 -0.6409 -0.2502 -0.8014 -0.5750 -0.9860 -0.9860 0.6993 -0.5452 2.6285 14.2695 -0.4480 -0.4565 -0.4650 -0.3549 0.2276 -0.4267 -0.4246 -0.9302 0.2753 15.4485 -0.6635 2.8456 0.1657 1.6424 0.5991 -0.5910 -0.6445 0 0 0.1837 -0.3149 0.0000 -2.6679 0.0000 -0.2756 -0.3094 0.2396 0.2250 -0.6186 -0.6188 0.1635 -9.5250 -0.4013 -0.5935 -0.5344 -1.4538 -0.6649 -70.9222 160 -0.523087 -0.475177 -0.823435 -0.676768 -0.685411 -0.625 -0.909717 -0.821918 0.481586 4.51085 1.50649 3.12637 1.13987 -75 -69.8773 0 -116.981 T0374TS024_2-scwrl 160 -9.2375 1.2201 1.1576 0.2188 0.2986 0.0397 -0.0618 1.2975 0.6750 -9.2000 -0.8067 3.5302 3.1208 3.1395 3.4250 -1.7659 -0.4285 -0.3126 -0.1006 -0.0603 1.0000 0.0000 0.0000 0.0000 5.7187 1.5958 -0.6409 -0.2502 -0.8014 -0.5750 -0.9860 -0.9860 0.6993 -0.5452 2.6285 14.2695 -0.4480 -0.4565 -0.4650 -0.3549 0.2276 -0.4267 -0.4246 -0.9302 0.2753 15.4485 -0.6635 2.8456 0.1657 1.6424 0.5991 -0.5910 -0.6445 0 0 0.1837 -0.3149 0.0000 -2.6679 0.0000 -0.2756 -0.3094 0.2396 0.2250 -0.6186 -0.6188 0.1635 -9.5250 -0.4013 -0.5935 -0.5344 -1.4538 -0.6649 -70.9222 160 -0.523087 -0.475177 -0.823435 -0.676768 -0.685411 -0.625 -0.909717 -0.821918 0.481586 4.51085 1.50649 3.12637 1.13987 -75 -69.8773 0 -116.981 T0374TS024_4 160 -9.3000 1.2401 1.1951 0.2375 0.2875 0.0256 -0.1775 1.3165 0.7875 -9.3000 -0.7784 3.4927 3.1441 3.1446 3.3576 -1.7098 -0.3806 -0.3119 -0.1128 -0.0881 1.0000 0.0000 0.0000 0.0000 7.1616 1.6042 -0.6436 -0.2483 -0.8025 -0.5772 -0.9851 -0.9856 0.8802 -0.6186 2.6055 14.1449 -0.4778 -0.6248 -0.4817 -0.3775 0.0810 -0.3952 -0.3948 -0.8927 0.2758 15.3762 -0.7267 2.8323 0.2192 1.6522 0.5868 -0.5886 -0.6466 0 0 0.1913 -0.3346 0.0000 -3.1283 0.0000 -0.3401 -0.3094 0.2524 0.3375 -0.6191 -0.6062 0.1936 -9.7000 -0.4028 -0.5746 -0.5299 -1.5151 -0.6750 -71.5788 160 -0.540927 -0.510638 -0.861639 -0.742268 -0.751962 -0.697917 -0.920099 -0.8375 0.50406 4.94774 1.59893 3.60931 1.28352 -73.5938 -69.0822 0 -112.244 T0374TS024_4-scwrl 160 -9.3000 1.2401 1.1951 0.2375 0.2875 0.0256 -0.1775 1.3165 0.7875 -9.3000 -0.7784 3.4927 3.1441 3.1446 3.3576 -1.7098 -0.3806 -0.3119 -0.1128 -0.0881 1.0000 0.0000 0.0000 0.0000 7.1616 1.6042 -0.6436 -0.2483 -0.8025 -0.5772 -0.9851 -0.9856 0.8802 -0.6186 2.6055 14.1449 -0.4778 -0.6248 -0.4817 -0.3775 0.0810 -0.3952 -0.3948 -0.8927 0.2758 15.3762 -0.7267 2.8323 0.2192 1.6522 0.5868 -0.5886 -0.6466 0 0 0.1913 -0.3346 0.0000 -3.1283 0.0000 -0.3401 -0.3094 0.2524 0.3375 -0.6191 -0.6062 0.1936 -9.7000 -0.4028 -0.5746 -0.5299 -1.5151 -0.6750 -71.5788 160 -0.540927 -0.510638 -0.861639 -0.742268 -0.751962 -0.697917 -0.920099 -0.8375 0.50406 4.94774 1.59893 3.60931 1.28352 -73.5938 -69.0822 0 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