# 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 RT0339TS087_1o 403 -9.9471 1.3946 1.3667 0.0000 0.1465 0.0000 -0.1724 1.4588 0.0072 -10.1010 -1.1489 3.4798 3.1755 3.2077 3.3370 -1.9980 -0.4386 -0.2344 -0.0690 -0.0401 0.0000 0.0000 0.0000 0.0000 1.5117 1.7282 -0.4563 -0.1596 -0.5851 -0.3882 -0.9742 -0.9747 0.1173 0.9319 2.9506 22.0265 -0.4412 -0.4658 -0.4784 -0.4679 0.2860 -0.4251 -0.4122 -0.9507 -0.0190 22.8985 0.6821 3.0674 0.0004 1.7333 0.5416 -0.3923 -0.5570 0.5907 -0.1917 -0.9747 0.0000 -1.9319 0.0000 -0.1382 -0.1790 -0.0773 0.0048 -0.3694 -0.7188 0.6289 -10.2067 -0.3934 -0.4338 -0.5935 -1.1430 -0.5423 -60.8060 403 -0.521591 -0.456731 -0.627585 -0.641892 -0.790779 -0.692982 -0.917709 -0.88764 0.376914 4.0212 1.39158 3.30442 1.19526 -76.5509 -72.1383 0 -134.024 -108.06 -97.06 0.62 -2.37 -187.62 8.76 303.01 -82.98 -260.33 -102.60 28.12 104.94 0.00 273.35 286.81 -2829.15 753.41 1536.62 0.00 -77.78 1582.32 0.65 -62.28 0.00 -96.52 0.00 0.00 368.81 32232.61 0.00 0.00 0.00 832 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 3.92 182.00 118.00 576.34 451.00 529.85 RT0339TS087_1o-scwrl 403 -9.9471 1.3946 1.3667 0.0000 0.1465 0.0000 -0.1724 1.4608 0.3197 -10.0048 -1.1370 3.4803 3.1840 3.2182 3.3596 -1.7883 -0.3979 -0.2344 -0.0690 -0.0401 0.0000 0.0000 0.0000 0.0000 1.5117 1.7282 -0.4569 -0.1596 -0.5864 -0.3900 -0.9743 -0.9747 0.1173 0.9697 2.9581 22.0821 -0.4422 -0.4658 -0.4771 -0.4738 0.2877 -0.4625 -0.4414 -0.9507 -0.0190 22.9500 0.7279 3.0743 0.1319 1.7333 0.5351 -0.3946 -0.5584 0.5900 -0.1914 -0.9747 0.0000 -4.1705 0.0000 -0.1416 -0.1786 -0.0628 0.1779 -0.3718 -0.6587 0.6283 -10.1683 -0.3913 -0.4338 -0.5791 -1.1430 -0.5437 -60.0637 403 -0.502367 -0.449519 -0.663401 -0.682482 -0.790779 -0.692982 -0.917709 -0.88764 0.376914 4.00644 1.3879 3.30442 1.19526 -76.5509 -72.1383 0 -136.652 -56.81 -39.35 0.46 -0.60 -88.27 1.92 151.05 -38.42 -130.43 -51.08 22.87 74.95 0.00 97.92 4472.68 -1288.58 5194.01 700.80 0.00 -24.77 227.92 0.31 -24.62 0.00 -52.10 0.00 0.00 227.68 20347.13 0.00 0.00 0.00 416 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 4.46 90.00 52.00 252.57 195.00 223.89 RT0339TS087_2o 403 -10.0577 1.2950 1.2811 0.0024 0.1513 0.0000 -0.1901 1.4511 0.0144 -10.2548 -1.1392 3.4663 3.1642 3.1464 3.3018 -1.9016 -0.4238 -0.2276 -0.0633 -0.0348 0.0000 0.0000 0.0000 0.0000 1.4998 1.7193 -0.4643 -0.1635 -0.5982 -0.4043 -0.9743 -0.9750 0.1299 0.8531 2.9351 21.9105 -0.4244 -0.4514 -0.5037 -0.4930 0.3076 -0.4284 -0.4288 -0.9714 -0.0316 22.6782 0.4872 3.0379 0.0015 1.7293 0.5370 -0.3906 -0.5594 0.5826 -0.1989 -0.9750 0.0000 -1.8639 0.0000 -0.1107 -0.1785 -0.0623 0.0072 -0.3725 -0.7163 0.6285 -10.2788 -0.3919 -0.4076 -0.5603 -1.2412 -0.5493 -61.5154 403 -0.503664 -0.454327 -0.588052 -0.645051 -0.758546 -0.701754 -0.943499 -0.869565 0.378357 3.99068 1.38396 3.20556 1.16489 -77.1092 -72.4137 0 -132.755 -115.02 -94.30 1.36 -6.18 -193.71 11.31 306.67 -80.21 -267.56 -98.52 28.02 104.69 0.00 350.41 245.86 -2839.27 805.14 1538.84 0.00 -78.64 1493.39 0.60 -56.89 0.00 -93.71 0.00 0.00 384.87 32691.70 0.00 0.00 0.00 832 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 3.62 186.00 123.00 570.38 440.00 513.50 RT0339TS087_2o-scwrl 403 -10.0577 1.2950 1.2811 0.0024 0.1513 0.0000 -0.1901 1.4506 0.4423 -10.2260 -1.1249 3.4643 3.1807 3.1389 3.3058 -1.8129 -0.3986 -0.2276 -0.0633 -0.0348 0.0000 0.0000 0.0000 0.0000 1.4998 1.7193 -0.4637 -0.1631 -0.5975 -0.4036 -0.9743 -0.9750 0.1299 0.8863 2.9417 21.9595 -0.4197 -0.4514 -0.5135 -0.5096 0.2485 -0.4752 -0.4807 -0.9714 -0.0316 22.7256 0.5290 3.0443 0.1984 1.7293 0.5420 -0.3937 -0.5619 0.5816 -0.1987 -0.9750 0.0000 -3.9178 0.0000 -0.1186 -0.1777 -0.0573 0.2596 -0.3759 -0.6827 0.6282 -10.2885 -0.4140 -0.4076 -0.5590 -1.2412 -0.5521 -61.0664 403 -0.526437 -0.471154 -0.739471 -0.710145 -0.758546 -0.701754 -0.943499 -0.869565 0.378357 3.98142 1.38164 3.20556 1.16489 -77.1092 -72.4137 0 -145.642 -59.70 -33.89 1.17 -3.88 -94.13 5.69 152.51 -37.22 -133.60 -48.55 22.67 74.67 0.00 124.39 8422.79 -1303.92 9114.05 728.44 0.00 -16.74 234.58 0.40 -24.43 0.00 -48.67 0.00 0.00 225.20 19836.16 0.00 0.00 0.00 416 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 4.26 84.00 64.00 276.41 216.00 259.91 RT0339TS087_3o 403 -9.9087 1.3740 1.3333 0.0000 0.1502 0.0060 -0.1126 1.4901 0.0216 -10.0433 -1.1449 3.4939 3.1679 3.1927 3.3511 -2.0747 -0.4684 -0.2496 -0.0768 -0.0513 1.0000 0.0000 0.0000 0.0000 1.5614 1.7163 -0.4563 -0.1619 -0.5896 -0.4018 -0.9745 -0.9748 0.1644 0.9443 2.9531 22.0448 -0.3945 -0.4399 -0.4150 -0.4300 0.2414 -0.4434 -0.4493 -0.9420 -0.0155 22.9513 0.7291 3.0745 0.0039 1.7476 0.5361 -0.3870 -0.5585 0.6044 -0.1900 -0.9748 0.0000 -1.5391 0.0000 -0.1298 -0.1721 -0.0368 0.0144 -0.3686 -0.7524 0.6497 -10.0240 -0.5065 -0.4269 -0.5706 -1.2263 -0.5472 -61.3414 403 -0.548992 -0.46875 -0.618848 -0.629032 -0.798661 -0.701754 -0.868091 -0.860215 0.38747 4.0442 1.39728 3.20071 1.16337 -76.4268 -72.1592 0 -132.854 -103.06 -112.80 2.12 -6.78 -193.95 12.54 305.35 -82.36 -253.00 -98.89 28.15 104.65 0.00 360.94 432.84 -2826.04 878.16 1539.46 0.00 -93.44 1584.87 0.88 -58.40 0.00 -83.25 0.00 0.00 406.35 33325.22 0.00 0.00 0.00 832 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 3.75 169.00 103.00 524.88 409.00 474.67 RT0339TS087_3o-scwrl 403 -9.9087 1.3740 1.3333 0.0000 0.1502 0.0060 -0.1126 1.4917 0.3750 -10.0048 -1.1419 3.4982 3.1960 3.1792 3.3583 -1.8729 -0.4229 -0.2496 -0.0768 -0.0513 1.0000 0.0000 0.0000 0.0000 1.5614 1.7163 -0.4564 -0.1622 -0.5899 -0.4025 -0.9745 -0.9748 0.1644 0.9985 2.9638 22.1245 -0.3844 -0.4399 -0.4567 -0.4580 0.2227 -0.4657 -0.4494 -0.9420 -0.0155 23.0120 0.7831 3.0826 0.1622 1.7476 0.5339 -0.3868 -0.5572 0.6038 -0.1900 -0.9748 0.0000 -3.7720 0.0000 -0.1296 -0.1716 -0.0595 0.2139 -0.3694 -0.6899 0.6496 -10.0144 -0.4998 -0.4269 -0.5813 -1.2263 -0.5467 -60.7805 403 -0.500534 -0.454327 -0.641509 -0.663158 -0.798661 -0.701754 -0.868091 -0.860215 0.38747 4.08134 1.40642 3.20071 1.16337 -76.4268 -72.1592 0 -132.23 -50.15 -42.31 1.94 -3.05 -97.87 6.84 151.85 -42.55 -127.65 -52.56 22.94 72.97 0.00 258.68 5400.69 -1281.01 6077.82 710.49 0.00 -24.30 235.98 0.37 -27.32 0.00 -32.38 0.00 0.00 247.10 21032.54 0.00 0.00 0.00 416 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 3.85 70.00 51.00 215.09 168.00 202.18 RT0339TS193_1 399 -8.9760 0.2980 0.2942 0.8365 0.7733 0.9746 -0.1156 1.7127 3.6250 -8.5817 -1.6727 3.9590 4.1574 4.2766 4.1111 -0.9084 -0.1865 -0.0999 -0.0045 0.0000 1.0000 1.0000 0.0000 0.0000 1.0053 1.8666 -0.0653 -0.0178 -0.0701 0.0022 -1.1265 -1.1335 0.0006 4.1239 3.6095 26.9453 0.7887 1.4274 0.6113 0.4929 0.7112 0.5727 0.6324 0.7597 0.7687 27.2045 4.3986 3.6443 2.1699 1.8676 0.5433 2.3094 -0.0142 2.3774 -0.0087 -1.1334 32.0000 -4.3914 1.0000 1.6764 -0.0088 0.7542 0.8413 2.3025 -0.3125 2.3780 -8.3558 0.7359 0.7235 1.0817 -0.1381 -0.0144 19.2436 399 -0.0750033 -0.0721154 -0.335076 -0.26087 -0.123342 -0.114035 -0.511815 -0.40625 0.97123 22.5084 3.11389 22.3186 3.10542 -7.38213 -7.75214 32 332.553 87.62 49.08 708.03 0.35 0.49 5.01 161.91 0.00 -78.31 -5.50 27.36 93.16 0.00 1175.02 107098.79 -1176.33 107354.49 761.05 0.00 -7.53 289.15 0.61 -13.16 0.00 53.14 0.00 0.00 403.23 30790.31 0.00 0.00 0.00 416 0.00 -31.3 1.00 1.000 1.000 1.000 1.000 1.000 1.000 1.13 151.00 38.00 310.56 266.00 293.90 RT0339TS193_1-scwrl 397 -8.9038 0.2980 0.2942 0.8245 0.8136 0.9647 -0.1156 1.7230 3.2332 -8.3942 -1.6539 3.9605 4.1294 4.2577 4.1132 -0.8850 -0.1796 -0.0999 -0.0045 0.0000 1.0000 1.0000 0.0000 0.0000 1.0162 1.8538 -0.0648 -0.0177 -0.0700 0.0022 -1.2106 -1.2179 0.5218 4.2604 3.6401 27.1737 0.7797 1.3961 0.6103 0.4947 0.7168 0.5694 0.6291 0.7292 0.7687 27.3406 4.5083 3.6625 1.8984 1.8573 0.5347 2.2739 -0.0142 2.3655 -0.0087 -1.2178 46.0000 -4.3172 1.0000 1.7130 -0.0088 0.7610 0.6226 2.2658 -0.3101 2.3678 -8.2837 0.7600 0.7262 1.0578 -0.1381 -0.0144 18.7878 397 -0.0750033 -0.0721154 -0.332869 -0.263158 -0.123342 -0.114035 -0.511815 -0.40625 0.971258 22.5112 3.11401 22.3262 3.10576 -7.38213 -7.75921 46 332.562 91.95 46.81 690.60 0.35 0.49 5.01 162.82 0.00 -78.31 -5.50 102.66 94.22 0.00 1229.75 89751.16 -1150.08 90003.33 734.35 0.00 -6.69 295.78 0.48 -13.66 0.00 50.23 0.00 0.00 497.79 37628.54 102.12 0.00 0.00 412 0.00 -31.3 1.00 0.990 0.990 0.990 0.990 0.990 0.990 1.10 149.00 36.00 300.27 260.00 287.16 RT0339TS193_2 403 -9.1538 0.3865 0.3657 0.8389 0.7014 1.1229 -0.1078 1.8328 3.7692 -8.7500 -0.9488 4.1855 4.2645 4.4839 4.4657 -0.8593 -0.1734 -0.0828 -0.0044 0.0000 1.0000 0.0000 0.0000 0.0000 0.9324 1.9876 -0.0371 -0.0089 0.0006 0.0862 -0.9575 -0.9636 0.0006 3.8285 3.5442 26.4572 0.7781 1.4674 0.6117 0.5107 0.7417 0.4921 0.5222 0.8531 0.6878 26.7717 4.0464 3.5863 2.2821 1.9486 0.5818 2.2598 -0.0075 2.1154 -0.0152 -0.9636 0.0000 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