# cost function cost = # ( 0 * CAContact(8) + 0 * CBContact(8) + 0 * alpha_prev + 0 * backbone_clashes + 0 * bad_peptide + 0 * break + 0 * bystroff + 0 * cb14(14) + 0 * deep_knot + 0 * dry12(12) + 0 * dry5(5) + 0 * dry6.5(6.5) + 0 * dry8(8) + 0 * ehl2_constraint + 0 * hbond_count + 0 * hbond_dist + 0 * hbond_geom + 0 * hbond_geom_backbone + 0 * hbond_geom_beta + 0 * hbond_geom_beta_pair + 0 * maybe_ssbond + 0 * n_ca_c + 0 * nn1000_constraint + 0 * nn75_constraint + 0 * nn75_constraint_9 + 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_cb14_back(14) + 0 * pred_n_notor2_back + 0 * pred_o_notor2_back + 0 * pred_o_sep_back + 0 * pred_pb_back + 0 * pred_str4_back + 0 * radius + 0 * radius_fit + 0 * radius_norm + 0 * rejected_constraint + 0 * sheet_constraint + 0 * sidechain_clashes + 0 * soft_clashes + 0 * wet6.5(6.5, /log(length)) + 0.0179218 * knot + 0.071581 * way_back(8.9) + 0.0454703 * maybe_metal + 0.0971428 * is_align + 0.738993 * rejected_bonus + 0.0633968 * clashes + 0.0265128 * sidechain + 0.280263 * pred_o_notor_back + 0.846962 * pred_n_sep_back + 1.00304 * contact_order + 0.810653 * alpha + 0.412192 * contact(8) + 2.82692 * near_backbone(9.65) + 1.06387 * pred_bys_back + 1.90499 * pred_alpha_back + 2.65345 * pred_n_notor_back + 6.14713 * align_bonus + 72.4064 * noncontacts + 4.66016 * pred_nb11_back(9.65) + 3.92298 * align_constraint ) # 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 CAContact CBContact alpha_prev backbone_clashes bad_peptide break bystroff cb14 deep_knot dry12 dry5 dry6.5 dry8 ehl2_constraint hbond_count hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair maybe_ssbond n_ca_c nn1000_constraint nn75_constraint nn75_constraint_9 noncontacts_bonus old_n_ca_c phobic_fit phobic_norm phobic_radius pred_CB8_sep9_back pred_cb14_back pred_n_notor2_back pred_o_notor2_back pred_o_sep_back pred_pb_back pred_str4_back radius radius_fit radius_norm rejected_constraint sheet_constraint sidechain_clashes soft_clashes wet6.5 knot way_back maybe_metal is_align rejected_bonus clashes sidechain pred_o_notor_back pred_n_sep_back contact_order alpha contact near_backbone pred_bys_back pred_alpha_back pred_n_notor_back align_bonus noncontacts pred_nb11_back align_constraint 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 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2javA 251 -8.3682 -8.5848 0.9621 0.0433 1.2583 0.0000 -0.1626 1.2068 0.0000 3.1694 2.8925 2.9177 3.0809 -0.4886 -0.8375 -2.6134 -0.6256 -0.3650 -0.1052 -0.0679 0.0000 1.4180 -0.2263 -0.3997 -0.3143 -2.6029 0.2367 2.3610 3.2347 21.0858 -0.4112 -0.4745 -0.4346 -0.4364 0.2547 -1.1187 -0.1570 21.9275 2.6445 3.3638 0.0824 0.0921 0.0361 0.0797 0.4821 0.0000 1.4893 0.0000 0.0000 -0.3888 0.1661 30.1879 -0.4221 0.3032 -0.7988 0.9864 -8.9170 1.4518 -0.6473 -1.2586 -0.4245 -0.6034 -2.5915 -0.4854 -0.4131 -198.2502 251 -0.990655 -0.991453 -1 -1 -0.992757 -0.992908 -1 -1 0 0 -7 1.48714e-09 -7 -100 -100 280 -893.962 RT0292AL170_1 191 -5.8339 -5.8339 0.6516 0.0072 3.2526 0.0000 -0.2058 1.0625 0.0000 3.7464 3.5298 4.2260 3.7976 1.2830 -0.3682 -1.1811 -0.2761 -0.2761 -0.0651 -0.0453 0.0000 3.1505 -0.0000 0.0000 0.0925 -9.7303 0.4324 14.0041 6.6368 43.2629 -0.1089 0.0106 -0.2793 -0.3078 0.2787 -0.7575 -0.0360 43.3526 17.6424 6.6505 1.2771 0.8561 0.0000 0.0002 0.3062 0.0000 1.1791 0.0000 0.0000 0.0000 0.0072 4708.8791 -0.2291 0.3411 -0.3714 0.6858 -9.9639 1.1717 -0.2941 -0.9531 -0.2183 0.0000 -9.6789 -0.2146 1.2771 -574.9667 191 -0.373791 -0.354701 -0.884398 -0.813725 -0.676869 -0.588652 -0.884398 -0.813725 0.525365 2.53611 0.930633 2.53083 0.928549 -56.9721 -53.0906 1497 -95.5284 RT0292AL170_1-scwrl 191 -5.6029 -5.6606 0.6413 0.0108 3.4514 0.0000 -0.2062 1.1175 1.0000 2.6326 2.2915 2.4342 2.5944 0.3009 -0.4910 -1.5660 -0.3720 -0.2636 -0.0621 -0.0452 0.0000 3.1492 -0.1592 -0.3107 -0.2534 -5.9526 3.0042 12.3810 6.0051 39.1454 -0.1584 0.1227 -0.2452 -0.2501 0.3054 -0.5327 0.0055 39.7164 15.7134 6.0927 0.4929 0.7253 0.0505 0.0507 0.3319 1.0000 1.1412 0.0000 0.0000 -0.2531 0.1444 58.5416 -0.1798 0.3619 -0.5724 0.6684 -7.7617 1.1323 -0.3513 -0.9115 -0.2005 -0.4029 -5.9216 -0.1816 0.1672 -432.3727 191 -0.43245 -0.401709 -0.754283 -0.706767 -0.63732 -0.560284 -0.878549 -0.814433 0.538393 3.06848 1.12118 2.37094 0.863288 -55.7769 -51.8984 756 -78.5229 T0292AL044_1 231 -7.8700 -7.8700 0.8494 0.1047 1.8319 0.0000 -0.1638 1.1284 0.0000 4.1860 4.2122 4.9231 4.4104 0.7346 -0.4693 -1.4058 -0.3042 -0.3042 -0.0868 -0.0593 0.0000 3.1967 -0.0000 0.0000 0.0925 -9.7221 0.4278 10.3017 5.2830 34.4380 -0.2240 -0.4572 -0.4396 -0.4797 0.1903 -1.0499 -0.1394 34.5019 12.6141 5.2928 1.2625 0.4624 0.0000 0.0511 0.4197 0.0000 1.4195 0.0000 0.0000 -0.0057 0.1047 2337.8972 -0.4136 0.3246 -0.4981 0.8666 -11.1697 1.3921 -0.4535 -1.2254 -0.3968 0.0000 -9.6707 -0.4380 1.2771 -639.3424 231 -0.464492 -0.461538 -0.910836 -0.830769 -0.841111 -0.765957 -0.918653 -0.837209 0.43211 2.77248 1.01974 2.82761 1.03943 -66.8327 -62.5018 1321 -143.05 T0292AL044_1-scwrl 231 -7.5740 -7.7690 0.8051 0.0253 2.0410 0.0000 -0.1626 1.1120 0.0000 2.9509 2.7637 2.7370 2.8662 -0.4267 -0.6895 -2.0713 -0.4528 -0.3015 -0.0841 -0.0539 0.0000 3.2557 -0.2328 -0.4207 -0.3315 -3.7873 3.6479 5.4750 3.9236 25.5765 -0.3266 -0.4139 -0.4863 -0.4873 0.1902 -1.0644 -0.1394 26.6237 6.9064 4.0842 0.0895 0.2497 0.2924 0.2464 0.4540 0.0000 1.3878 0.0000 0.0000 -0.3891 0.5271 32.0397 -0.4173 0.4123 -0.6650 0.8363 -8.5632 1.3517 -0.5119 -1.2105 -0.4551 -0.6317 -3.7694 -0.4158 -0.4635 -283.3972 231 -0.584489 -0.547009 -0.8138 -0.711111 -0.837957 -0.758865 -0.918365 -0.835938 0.430188 3.13323 1.14206 2.73431 1.00588 -66.3347 -62.0187 392 -138.499 T0292AL044_2 239 -8.4477 -8.4477 0.8903 0.2924 1.2255 0.0000 -0.1555 1.2328 1.0000 4.3480 4.3913 5.2813 4.6198 0.6797 -0.4440 -1.3248 -0.3031 -0.3000 -0.0713 -0.0458 0.0000 3.1659 0.0000 0.0000 0.0925 -9.7226 0.3870 8.5821 4.7518 30.9755 -0.2365 -0.4753 -0.3886 -0.4447 0.2654 -0.9443 -0.1048 31.7300 10.7699 4.8675 1.2637 0.4338 0.0000 0.2913 0.4486 1.0000 1.5283 0.0000 0.0000 -0.0044 0.4874 3056.4603 -0.3644 0.3846 -0.6054 0.8923 -12.7798 1.5192 -0.4063 -1.2712 -0.3250 0.0000 -9.6712 -0.3984 1.2771 -620.2625 239 -0.432535 -0.42735 -0.924246 -0.826446 -0.783243 -0.70922 -0.924246 -0.826446 0.460829 2.84111 1.04419 2.87102 1.05467 -64.0438 -60.403 1273 -127.055 T0292AL044_2-scwrl 239 -8.2310 -8.3249 0.8680 0.2202 1.4043 0.0000 -0.1555 1.2064 1.0000 3.1453 2.8998 2.9169 3.0328 -0.4310 -0.6859 -2.0167 -0.4714 -0.3000 -0.0713 -0.0458 0.0000 3.1431 -0.2549 -0.4794 -0.3525 -3.2382 2.5648 3.1117 3.3900 22.0983 -0.3652 -0.4738 -0.4206 -0.4626 0.2758 -1.0310 -0.1048 24.9226 5.4531 3.8233 0.0945 0.0904 0.4260 0.6070 0.4951 1.0000 1.4982 0.0000 0.0000 -0.3919 1.1264 28.0253 -0.3811 0.4293 -0.7655 0.8710 -8.5921 1.4887 -0.4691 -1.2546 -0.3740 -0.6438 -3.2241 -0.3798 -0.4975 -243.4922 239 -0.56374 -0.512821 -0.829721 -0.697674 -0.783243 -0.70922 -0.924246 -0.826446 0.462756 3.4912 1.25025 2.87359 1.05556 -63.5458 -60.013 289 -118.211 T0292AL044_3 241 -8.9242 -8.9242 0.9563 0.1047 0.9934 0.0000 -0.1050 1.2425 0.0000 4.3532 4.5591 5.2489 4.5870 0.7027 -0.5018 -1.6083 -0.3729 -0.3729 -0.1212 -0.0715 0.0000 3.3484 -0.0007 -0.0021 0.0925 -9.7226 0.5001 31.7242 19.7770 128.9198 -0.3218 -0.6113 -0.4460 -0.5001 0.2709 -1.0809 -0.1496 128.9221 41.6407 19.7773 1.2654 0.1564 0.0000 0.0593 0.4703 0.0000 1.5815 0.0000 0.0000 -0.0028 0.1047 78056.0119 -0.4127 0.3763 -0.5738 0.9744 -4.9603 1.5283 -0.4903 -1.2927 -0.4235 0.0000 -9.6712 -0.5387 1.2770 1370.4287 241 -0.456047 -0.461538 -0.841413 -0.80597 -0.825818 -0.765957 -0.841413 -0.80597 0.415718 3.49044 1.25003 3.44558 1.23709 -67.9283 -63.4609 1245 -128.022 T0292AL044_3-scwrl 241 -8.6715 -8.8087 0.9225 0.0144 1.1701 0.0000 -0.1171 1.2199 0.0000 3.1724 2.9995 2.9598 3.0673 -0.4828 -0.7401 -2.3168 -0.5417 -0.3712 -0.1195 -0.0714 0.0000 3.2603 -0.2866 -0.5129 -0.3866 -2.8497 2.5031 22.2899 11.0583 72.0858 -0.4034 -0.6000 -0.5129 -0.5278 0.2476 -1.0372 -0.1631 81.0225 31.4128 12.4293 -0.1107 -0.2607 0.2455 0.2074 0.4981 0.0000 1.5599 0.0000 0.0000 -0.4680 0.4513 547.7031 -0.4246 0.4222 -0.7043 0.9465 -8.3899 1.4948 -0.5321 -1.2693 -0.4898 -0.7336 -2.8382 -0.5208 -0.6866 -204.0370 241 -0.559497 -0.538462 -0.753807 -0.684783 -0.825818 -0.765957 -0.841515 -0.818182 0.421679 3.78858 1.33199 3.42204 1.23024 -67.5299 -63.2437 244 -122.253 T0292AL044_4 232 -8.4910 -8.4910 0.9881 0.0975 1.2253 0.0000 -0.0733 1.2113 1.0000 4.3324 4.5393 5.2776 4.5792 0.7734 -0.4729 -1.5211 -0.3587 -0.3587 -0.1324 -0.0821 0.0000 3.3881 -0.0007 -0.0019 0.0925 -9.7190 0.5019 27.0117 14.7928 96.4294 -0.2638 -0.5504 -0.2744 -0.3592 0.2152 -0.7799 -0.0031 96.6015 35.2854 14.8192 1.2627 0.1357 0.0000 0.0577 0.4585 1.0000 1.5890 0.0000 0.0000 -0.0054 0.0975 42827.0225 -0.2692 0.3181 -0.5712 1.0388 -4.4621 1.5454 -0.2984 -1.1898 -0.2885 0.0000 -9.6677 -0.4691 1.2770 438.0609 232 -0.421705 -0.42735 -0.884428 -0.806452 -0.763631 -0.70922 -0.884428 -0.806452 0.444339 3.891 1.35867 3.8416 1.34589 -61.9522 -58.3689 1265 -102.157 T0292AL044_4-scwrl 232 -8.2599 -8.2671 0.9656 0.0036 1.4026 0.0000 -0.0733 1.2380 1.0000 3.1518 2.9668 3.0081 3.0850 -0.3002 -0.6895 -2.1515 -0.5031 -0.3549 -0.1306 -0.0821 0.0000 3.4423 -0.2721 -0.4973 -0.3572 -3.1053 3.0037 18.4364 8.7210 56.8496 -0.3639 -0.5074 -0.2703 -0.3743 0.1795 -0.7601 0.0056 65.7580 26.8163 10.0876 0.0885 -0.3979 0.2960 0.2474 0.4959 1.0000 1.5463 0.0000 0.0000 -0.3910 0.4874 414.0972 -0.2650 0.3498 -0.6893 1.0149 -8.0722 1.5039 -0.3373 -1.1792 -0.2914 -0.7230 -3.0929 -0.4599 -0.6399 -224.2982 232 -0.503934 -0.491453 -0.786543 -0.684524 -0.758835 -0.702128 -0.89698 -0.811475 0.45711 4.29674 1.45786 3.84902 1.34782 -61.1554 -57.771 295 -91.0618 T0292AL044_5 227 -7.7329 -7.7329 0.8988 0.0903 1.6822 0.0000 -0.0917 1.1950 1.0000 4.2661 4.3123 5.0424 4.4659 0.7647 -0.4224 -1.1820 -0.2695 -0.2695 -0.0650 -0.0356 0.0000 3.4797 0.0000 0.0000 0.0925 -9.7190 0.4718 10.1381 5.2300 34.0925 -0.1752 -0.3977 -0.4022 -0.4485 0.2916 -0.9693 -0.1443 34.2871 12.4766 5.2598 1.2707 0.5018 0.0000 0.0496 0.4383 1.0000 1.4883 0.0000 0.0000 -0.0005 0.0903 3525.7103 -0.3901 0.3508 -0.4657 0.9189 -12.9892 1.4582 -0.3379 -1.1406 -0.3528 0.0000 -9.6677 -0.3988 1.2771 -607.4810 227 -0.439516 -0.431624 -0.898659 -0.855932 -0.795884 -0.716312 -0.898659 -0.855932 0.466937 3.54142 1.26453 3.58521 1.27682 -58.7649 -55.0131 1317 -101.782 T0292AL044_5-scwrl 227 -7.4079 -7.7256 0.8596 0.0144 1.9311 0.0000 -0.0913 1.1772 1.0000 3.0198 2.8173 2.8993 2.9737 -0.4247 -0.6318 -1.8020 -0.4174 -0.2682 -0.0637 -0.0320 0.0000 3.4755 -0.2598 -0.4816 -0.3533 -3.9201 2.9953 4.9923 3.8085 24.8261 -0.3054 -0.3636 -0.4384 -0.4610 0.2880 -0.9209 -0.1443 26.9110 7.1428 4.1283 0.1960 0.2143 0.2166 0.1913 0.4546 1.0000 1.4558 0.0000 0.0000 -0.3539 0.4657 37.9139 -0.4003 0.4199 -0.6705 0.8752 -7.8195 1.4172 -0.4197 -1.1189 -0.3897 -0.6256 -3.9020 -0.3905 -0.4375 -291.5638 227 -0.548651 -0.508547 -0.818541 -0.695906 -0.784586 -0.70922 -0.900019 -0.840336 0.474502 3.89706 1.36022 3.55775 1.26913 -57.8685 -54.2622 399 -92.4726 T0292AL170_1_1 191 -5.8339 -5.8339 0.6516 0.0072 3.2741 0.0000 -0.2090 1.0119 0.0000 3.6622 3.4445 4.1401 3.7122 1.2830 -0.3682 -1.1811 -0.2761 -0.2761 -0.0651 -0.0453 0.0000 3.1503 -0.0000 0.0000 0.0925 -9.7303 0.4285 13.9412 6.6111 43.0955 -0.1017 0.0195 -0.2793 -0.3078 0.2787 -0.7380 -0.0360 43.2085 17.5691 6.6284 1.2771 0.8561 0.0000 0.0002 0.3041 0.0000 1.1605 0.0000 0.0000 0.0000 0.0072 4694.3488 -0.2291 0.3411 -0.3714 0.6858 -9.9856 1.1543 -0.3007 -0.9531 -0.2183 0.0000 -9.6789 -0.2091 1.2771 -575.3929 191 -0.373791 -0.354701 -0.884398 -0.813725 -0.676869 -0.588652 -0.884398 -0.813725 0.525365 2.53611 0.930633 2.53083 0.928549 -56.9721 -53.0906 1505 -95.5284 T0292AL170_1_1-scwrl 191 -5.5957 -5.6462 0.6413 0.0072 3.4892 0.0000 -0.2094 1.0692 1.0000 2.5553 2.2438 2.3665 2.5184 0.3009 -0.4910 -1.5660 -0.3720 -0.2636 -0.0621 -0.0452 0.0000 3.1690 -0.1592 -0.3107 -0.2534 -6.0372 2.6785 12.4004 6.0123 39.1922 -0.1541 0.1316 -0.2452 -0.2501 0.3054 -0.5266 0.0055 39.8771 15.8023 6.1174 0.4727 0.7253 0.0505 0.0502 0.3315 1.0000 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