# 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 * log_align_constraint + 0 * log_align_bonus + 0 * log_rejected_constraint + 0 * log_rejected_bonus + 0 * log_noncontact_bonus + 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 log_align_constraint log_align_bonus log_rejected_constraint log_rejected_bonus log_noncontact_bonus 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 rosetta_env rosetta_pair rosetta_vdw rosetta_hs rosetta_ss rosetta_sheet rosetta_cb rosetta_rsigma rosetta_hb_srbb rosetta_hb_lrbb rosetta_rg rosetta_co rosetta_contact rosetta_rama rosetta_bk_tot rosetta_fa_atr rosetta_fa_rep rosetta_fa_sol rosetta_h2o_sol rosetta_hbsc rosetta_fa_dun rosetta_fa_intra rosetta_fa_pair rosetta_fa_plane rosetta_fa_prob rosetta_fa_h2o rosetta_h2o_hb rosetta_gsolt rosetta_sasa rosetta_rms rosetta_rms_min rosetta_srms rosetta_mxn rosetta_mxrms rosetta_mxlgE rosetta_cont rosetta_mm11 rosetta_mm22 rosetta_mm33 rosetta_mm43 rosetta_mm74 rosetta_gdtmm rosetta_sasapack rosetta_bbhb_uns rosetta_schb_uns rosetta_uns_scor rosetta_group_un rosetta_group_un 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 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N N RT0334TS239_2 354 -6.7698 0.8223 0.8059 0.1283 3.5449 0.0000 -0.0565 0.9476 0.1642 -10.2906 -0.9631 2.7392 2.8013 3.0160 2.8930 -1.0398 -0.2316 -0.2316 -0.0934 -0.0587 0.0000 1.0000 0.0000 0.0000 3.8923 1.2230 0 0 0 0 -6.2235 -6.2405 0.4019 16.3187 7.6541 61.9423 -0.0028 0.1763 -0.0140 0.0205 0.2952 -0.0111 0.0425 0.1738 0.1516 62.5863 20.9651 7.7337 0.0774 1.2651 0.3489 0.6130 -0.2649 1.5356 -0.0574 0 2515.0000 2594.9138 1.0000 4.5206 -0.0579 0.2090 0.0000 0.5757 -0.3302 1.5909 -6.9396 0.6323 -0.0705 -0.1829 -0.5725 -0.2751 -19.0588 354 -0.128245 -0.122873 -0.438758 -0.371429 -0.243904 -0.224138 -0.438758 -0.371429 0.905748 14.9847 2.70703 15.0264 2.70981 -18.7856 -17.9495 2515 254.607 -8.64 5.09 19.81 0.28 -162.28 2.18 187.72 -63.75 -251.34 -90.57 39.23 64.85 0.00 499.31 15926.63 -1629.01 16716.30 878.84 0.00 -13.04 386.92 0.76 -22.62 0.00 26.54 0.00 0.00 334.86 28941.44 0.00 0.00 0.00 491 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 2.82 54.00 57.00 249.57 181.00 236.34 RT0334TS239_2-scwrl 354 -6.3774 0.7987 0.7820 0.0264 3.7128 0.0000 -0.0625 0.9080 0.8453 -8.1170 -1.0803 2.2932 2.2345 2.2010 2.2905 -1.2918 -0.2884 -0.2232 -0.0859 -0.0567 0.0000 1.0000 0.0000 0.0000 3.8889 1.1755 0 0 0 0 -6.5614 -6.5795 1.8599 16.7517 7.8611 63.6173 0.0036 0.1171 -0.0134 0.0195 0.3194 -0.0178 0.0440 0.1886 0.1427 64.3147 21.5649 7.9473 0.4539 1.2118 0.3543 0.6944 -0.2364 1.5204 -0.0504 0 1550.0000 33.9974 1.0000 1.1101 -0.0519 0.2302 0.4321 0.6707 -0.4094 1.5672 -6.5472 0.7928 -0.0702 -0.1878 -0.5522 -0.2423 -18.3063 354 -0.143081 -0.132325 -0.405032 -0.324074 -0.241908 -0.22069 -0.428196 -0.387879 0.906824 15.482 2.73968 14.9505 2.70475 -18.4535 -17.5137 1550 259.416 -15.39 0.90 19.62 -0.73 -92.56 4.02 132.24 -39.95 -133.08 -73.45 252.51 76.45 0.00 929.73 25729.64 -1090.60 26244.26 590.59 0.00 -8.06 231.53 0.36 -15.99 0.00 31.62 0.00 0.00 574.83 45087.10 298.94 0.00 0.00 335 0.00 -31.3 1.00 0.946 0.147 0.362 0.136 1.000 0.518 1.86 42.00 35.00 184.84 133.00 166.39 RT0334TS239_3 369 -6.5736 0.8132 0.8294 0.0340 3.3038 0.0000 -0.0715 1.0559 0.0660 -7.9132 -0.9658 3.0229 2.9962 3.3046 3.1950 -1.0165 -0.2507 -0.2507 -0.1086 -0.0889 0.0000 1.0000 0.0000 0.0000 3.2752 1.3223 0 0 0 0 -5.6690 -5.6848 0.4038 18.1641 8.5759 69.4022 -0.0319 0.1760 -0.0346 -0.0346 0.2897 -0.0431 -0.0207 0.2277 0.1696 70.2226 23.5001 8.6773 0.0227 1.3333 0.3682 0.5736 -0.1827 1.3931 -0.0509 0 2440.0000 3457.5494 1.0000 0.9261 -0.0469 0.1747 0.0038 0.6075 -0.3434 1.4259 -6.8340 0.4596 0.0293 -0.2387 -0.5476 -0.1801 -15.1685 369 -0.141395 -0.132325 -0.423182 -0.384615 -0.268913 -0.241379 -0.423182 -0.384615 0.876502 12.8511 2.55343 13.1828 2.57891 -27.4194 -26.1161 2440 221.246 17.98 6.12 21.15 0.64 -173.19 5.17 176.66 -82.68 -204.56 -99.41 43.69 61.92 0.00 494.90 7531.19 -1392.52 8195.46 796.20 0.00 -17.07 337.98 0.76 -27.22 0.00 16.31 0.00 0.00 342.38 28417.53 0.00 0.00 0.00 453 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 4.51 52.00 46.00 226.43 164.00 204.11 RT0334TS239_3-scwrl 369 -6.4717 0.8077 0.8235 0.0151 3.3588 0.0000 -0.0743 1.0368 0.5925 -8.4075 -1.1490 2.5262 2.3460 2.2820 2.4806 -1.4534 -0.3508 -0.2485 -0.1064 -0.0859 0.0000 1.0000 0.0000 0.0000 3.2923 1.3108 0 0 0 0 -5.8064 -5.8226 1.0500 18.3645 8.6825 70.2644 -0.0342 0.1645 -0.0390 -0.0433 0.3419 -0.0600 -0.0429 0.2522 0.1696 70.8063 23.6824 8.7494 0.2648 1.3255 0.3780 0.5797 -0.1816 1.3909 -0.0484 0 1352.0000 -1.8089 0.0000 0.9351 -0.0447 0.1803 0.3623 0.6121 -0.4906 1.4223 -6.7321 0.4522 0.0305 -0.2239 -0.5453 -0.1790 -17.6460 369 -0.162345 -0.149338 -0.357634 -0.303846 -0.268913 -0.241379 -0.424875 -0.388889 0.876281 10.8186 2.38127 11.2229 2.41795 -27.3245 -26.0622 1352 215.854 -10.29 10.15 22.06 -0.59 -145.68 7.55 138.96 -72.41 -136.66 -94.88 124.59 68.32 0.00 555.18 14988.60 -1154.56 15536.23 686.72 0.00 -13.70 229.16 0.54 -22.49 0.00 16.66 0.00 0.00 363.32 29340.21 152.15 0.00 0.00 363 0.00 -31.3 1.00 0.984 0.984 0.984 0.984 0.984 0.984 4.03 44.00 57.00 222.13 160.00 205.48 RT0334TS239_4 479 -8.5547 0.9797 0.9918 0.1075 1.3316 0.0000 0.0832 1.5105 0.1717 -8.9434 -0.7906 4.1184 3.7560 4.1676 4.1355 -1.4470 -0.3377 -0.3377 -0.0862 -0.0556 0.0000 1.0000 0.0000 0.0000 2.2799 1.6334 0 0 0 0 -2.4994 -2.5075 0.2438 18.9861 9.0215 73.0078 -0.0484 0.1251 -0.1458 -0.1412 0.2503 -0.1334 -0.1514 -0.0376 0.0302 73.4443 24.4879 9.0754 0.0788 1.6567 0.4267 1.0470 -0.1586 1.8853 -0.0439 0 1889.0000 5723.4811 1.0000 1.2666 -0.0394 0.2154 0.0019 1.0291 -0.4698 1.8561 -8.6604 0.1798 -0.0607 -0.1427 -0.7634 -0.1486 -16.5131 479 -0.264038 -0.221172 -0.568713 -0.471774 -0.502161 -0.403448 -0.568713 -0.471774 0.89455 53.0327 3.97091 52.9364 3.96909 -24.4307 -23.5666 1889 293.221 2.21 5.39 23.96 -0.96 -103.74 6.06 181.26 -45.26 -238.34 -84.96 60.87 61.48 0.00 701.24 11935.79 -1554.11 12658.11 857.77 0.00 -19.96 377.44 0.78 -22.74 0.00 36.01 0.00 0.00 329.25 28351.52 0.00 0.00 0.00 481 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 3.76 45.00 45.00 223.26 162.00 207.16 RT0334TS239_4-scwrl 479 -8.2226 0.9553 0.9706 0.0189 1.4979 0.0000 0.0806 1.4790 0.9189 -8.3358 -0.8600 3.3265 3.0101 3.0140 3.2301 -1.8884 -0.4431 -0.3267 -0.0787 -0.0476 0.0000 1.0000 0.0000 0.0000 2.3594 1.5966 0 0 0 0 -3.0433 -3.0528 1.9795 17.3605 8.1616 66.0491 -0.0534 0.1071 -0.1472 -0.1427 0.2921 -0.1299 -0.1617 -0.0033 0.0336 67.8117 22.7308 8.3794 0.4946 1.6107 0.4485 1.1015 -0.1412 1.8539 -0.0406 0 521.0000 147.5049 1.0000 1.3947 -0.0349 0.2307 0.5151 1.0859 -0.6208 1.8261 -8.3094 0.2545 -0.0608 -0.1377 -0.7445 -0.1316 -16.4310 479 -0.30404 -0.253308 -0.527363 -0.408537 -0.496256 -0.4 -0.589039 -0.483333 0.897707 53.8631 3.98645 53.1048 3.97227 -24.0987 -23.2464 521 296.541 24.56 10.89 23.50 0.04 -56.05 7.29 187.32 -27.24 -229.51 -74.94 211.43 59.51 0.00 1097.33 30942.38 -1457.29 31659.60 822.17 0.00 -12.33 291.27 0.42 -17.01 0.00 34.19 0.00 0.00 751.64 58296.94 242.42 0.00 0.00 462 0.32 -31.3 1.00 0.960 0.075 0.133 0.212 0.119 0.300 2.04 45.00 60.00 218.97 165.00 214.39 RT0334TS239_5 470 -8.2038 0.9875 0.9782 0.0717 1.3226 0.0000 0.0466 1.5097 0.1245 -8.3774 -0.7539 4.1549 3.6260 4.1423 4.1524 -1.5531 -0.3643 -0.3643 -0.0992 -0.0715 0.0000 1.0000 0.0000 0.0000 2.6053 1.6055 0 0 0 0 -2.7948 -2.8034 0.3131 14.7509 6.9493 56.2383 -0.0705 0.0381 -0.3306 -0.3112 0.1714 -0.2679 -0.2759 -0.2115 -0.0961 56.5955 18.7495 6.9934 0.0517 1.6101 0.4222 1.0622 -0.1787 1.8259 -0.0483 0 1929.0000 3432.1884 1.0000 1.8837 -0.0398 0.1162 0.0038 1.0685 -0.4943 1.8284 -8.3094 0.1470 -0.0318 -0.1129 -0.7939 -0.1703 -17.2839 470 -0.310556 -0.26276 -0.655103 -0.532567 -0.590633 -0.47931 -0.655103 -0.532567 0.895716 37.2251 3.61698 37.1413 3.61473 -26.7078 -25.6679 1929 251.178 28.87 0.65 18.03 -2.18 -188.36 3.41 186.42 -86.22 -249.43 -94.88 44.06 56.44 0.00 572.30 11850.92 -1516.27 12598.75 829.56 0.00 -14.07 356.99 0.70 -22.93 0.00 33.28 0.00 0.00 360.48 30046.72 0.00 0.00 0.00 476 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 3.99 38.00 47.00 207.32 149.00 184.05 RT0334TS239_5-scwrl 470 -7.9962 0.9707 0.9622 0.0151 1.4347 0.0000 0.0443 1.5003 0.8698 -8.7321 -0.8538 3.3495 2.8999 2.9519 3.2047 -1.9252 -0.4521 -0.3559 -0.0937 -0.0670 0.0000 1.0000 0.0000 0.0000 2.6671 1.5789 0 0 0 0 -3.1254 -3.1349 1.3899 11.3332 5.6296 45.5589 -0.0635 0.0024 -0.3425 -0.3184 0.2216 -0.2898 -0.2929 -0.1740 -0.0971 47.6188 14.9466 5.8842 0.4215 1.5802 0.4460 1.0834 -0.1728 1.8037 -0.0443 0 507.0000 27.1249 1.0000 1.2148 -0.0363 0.1251 0.4906 1.0853 -0.6226 1.8114 -8.1057 0.1427 -0.0234 -0.1083 -0.7866 -0.1655 -18.1319 470 -0.358104 -0.306238 -0.634943 -0.492401 -0.584728 -0.475862 -0.656264 -0.543307 0.895681 38.0322 3.63843 37.2398 3.61738 -26.4231 -25.4474 507 250.946 39.58 -4.49 18.15 -4.35 -156.46 3.41 187.00 -73.90 -243.14 -86.08 173.75 56.23 0.00 824.70 22108.17 -1468.82 22873.78 824.44 0.00 -10.30 276.15 0.56 -19.38 0.00 30.78 0.00 0.00 562.39 45347.21 189.44 0.00 0.00 460 0.48 -31.3 1.00 0.975 0.797 0.172 0.097 0.061 0.420 2.69 44.00 49.00 215.37 155.00 192.29 T0334AL044_1 366 -6.7623 0.7267 0.7298 0.1189 3.3560 0.0000 -0.1708 0.9996 0.1189 -8.4226 -0.9265 3.2714 3.4162 3.9012 3.4942 -1.1281 -0.2695 -0.2695 -0.1130 -0.0812 0.0000 1.0000 0.0000 0.0000 3.0043 1.2619 0 0 0 0 -9.8006 -9.8307 0.2947 17.5592 8.2622 66.8629 -0.1469 0.0473 -0.1103 -0.1243 0.1867 -0.0868 -0.0701 -0.1072 0.1322 67.9713 22.7826 8.3991 0.0649 1.3083 0.3466 1.2581 -0.0069 1.2742 -0.0008 0 2793.0000 19673.1641 1.0000 0.8482 -0.0006 0.1356 0.0000 1.2580 -0.3660 1.2746 -6.7623 3.3664 -0.1191 -0.3005 -0.6109 -0.0066 -7.4173 366 -0.193438 -0.183365 -0.520195 -0.5 -0.367891 -0.334483 -0.520195 -0.5 0.805627 7.58406 2.02605 7.6092 2.02936 -31.8786 -30.244 2793 143.72 -28.93 18.85 9651.37 0.71 -170.47 5.88 138.73 -81.30 -165.54 -97.67 21.30 68.87 0.00 406.55 9245.30 -1230.73 9849.88 668.75 0.00 -10.14 287.75 0.90 -17.10 0.00 15.14 0.00 0.00 198.10 18706.87 0.00 0.00 0.00 366 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 4.10 46.00 44.00 203.72 146.00 180.34 T0334AL044_1-scwrl 362 -6.3962 0.7049 0.7109 0.0264 3.5252 0.0000 -0.1833 0.9995 0.6868 -8.5019 -1.1152 2.4192 2.3242 2.2689 2.4166 -1.3735 -0.3269 -0.2641 -0.1103 -0.0811 0.0000 1.0000 0.0000 0.0000 3.1144 1.2151 0 0 0 0 -6.2115 -6.2282 1.3716 18.4787 8.7438 70.7606 -0.1804 -0.0081 -0.1093 -0.1202 0.1932 -0.1348 -0.1071 -0.0576 0.1282 71.5637 23.9167 8.8430 0.3177 1.2525 0.3587 -0.0318 -0.4475 1.3301 -0.0606 0 1465.0000 63.5806 1.0000 0.6232 -0.0531 0.1345 0.4585 -0.0176 -0.4509 1.3784 -6.6830 0.3720 -0.1147 -0.3035 -0.6012 -0.4492 -32.7051 362 -0.223701 -0.21172 -0.513294 -0.468619 -0.367891 -0.334483 -0.527845 -0.513228 0.803506 8.11803 2.09409 7.41264 2.00319 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