# 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 sim_RMSD sim_TM sim_MaxSub sim_GDT_TS sim_GDT_HA 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 N N N N N RT0362TS268_1 144 -11.5497 1.5363 1.5674 1.2450 0.2203 0.2175 -0.1884 1.7244 5.8477 -10.6358 -1.8357 4.4542 6.2525 6.0384 5.8517 -1.4511 -0.3223 -0.1872 -0.0914 -0.0531 1.0000 1.0000 0.0000 0.0000 3.6907 2.2178 -0.1934 -0.0791 -0.1848 -0.0323 -0.9159 -0.9557 0.4594 1.0206 2.9681 15.8054 0.2418 -0.3677 -0.1506 0.1563 0.3533 -0.0412 -0.0119 -0.8658 0.7571 16.3263 0.6721 3.0659 3.7283 2.0944 0.6666 0.9137 -0.3801 0 0 1.5688 -0.1639 0.0000 -3.4468 1.0000 0.6679 -0.1322 0.3252 1.6291 0.8704 -0.5099 1.2536 -11.1391 -0.0666 0.1246 0.1620 -0.8815 -0.3334 -27.1857 144 -0.378116 -0.3125 -0.732797 -0.526316 -0.481329 -0.416667 -0.888418 -0.813953 0.753207 15.2085 2.72186 14.7478 2.6911 -55.0347 -52.3601 0 95.7544 4.075 -0.5944 -0.5597 -0.5795 -0.471 RT0362TS268_2 144 -8.1722 1.5845 1.6104 0.0530 0.2711 0.4266 -0.1895 1.8702 0.7947 -7.6291 -0.7831 3.9937 3.6438 3.7674 3.9188 -1.4246 -0.3276 -0.1908 -0.0866 -0.0475 1.0000 0.0000 0.0000 0.0000 3.6398 1.7107 -0.1442 -0.0593 -0.1048 0.0088 -0.9621 -0.9693 0.5457 6.2230 4.1088 21.8796 0.4374 -0.0226 -0.0965 0.1569 0.4092 0.0737 0.0540 -0.4034 0.7491 22.6446 7.7952 4.2525 0.2915 1.7010 0.5532 1.3270 -0.3685 0 0 1.7955 -0.1616 0.0000 -3.1900 0.0000 0.8769 -0.1353 0.3095 0.4503 1.2861 -0.5033 1.5835 -7.8543 0.1474 -0.0436 0.3771 -0.6504 -0.3246 -22.6258 144 -0.378865 -0.304688 -0.697989 -0.52 -0.461905 -0.392857 -0.93233 -0.717391 0.681578 21.5065 3.06835 21.3148 3.0594 -54.1667 -51.1013 0 110.1 3.837 -0.594 -0.5557 -0.5762 -0.4695 RT0362TS268_3 144 -7.5099 1.7063 1.6786 0.0397 0.2637 0.5680 -0.1164 1.9433 0.7020 -7.1126 -0.7722 4.1109 3.7800 3.9485 3.9631 -1.1496 -0.2839 -0.1668 -0.0659 -0.0372 1.0000 0.0000 0.0000 0.0000 2.9313 1.7529 -0.1855 -0.0729 -0.1321 -0.0145 -0.9591 -0.9618 0.4967 10.5841 5.3757 28.6259 0.3368 -0.0902 -0.1264 0.1518 0.4571 0.0522 0.0478 -0.1194 0.7003 29.5418 13.6499 5.5477 0.3481 1.7007 0.5624 1.6153 -0.2381 0 0 2.0741 -0.1289 0.0000 -3.1059 0.0000 0.9462 -0.1647 0.3004 0.4901 1.4617 -0.4371 1.6722 -7.1258 0.1420 0.1264 0.3327 -0.6839 -0.2804 -18.0362 144 -0.313058 -0.273438 -0.578911 -0.538462 -0.430657 -0.380952 -0.890924 -0.8 0.777541 27.2512 3.3051 26.9895 3.29545 -42.0139 -40.217 0 177.6 6.220 -0.5053 -0.4382 -0.4586 -0.3262 RT0362TS268_4 144 -7.6556 1.6829 1.6686 0.0530 0.2460 0.5511 -0.1468 1.9188 0.4636 -7.1391 -0.7914 4.0609 3.6912 3.8653 4.0441 -1.1172 -0.2679 -0.1602 -0.0774 -0.0472 1.0000 0.0000 0.0000 0.0000 4.4737 1.7603 -0.1625 -0.0567 -0.1146 0.0070 -0.9676 -0.9702 0.6497 7.5301 4.4535 23.7153 0.5515 -0.0868 -0.0570 0.2567 0.3455 0.0835 0.0986 -0.3549 0.8583 24.9599 9.9387 4.6872 0.1352 1.7301 0.5538 1.4022 -0.3306 0 0 1.8306 -0.1344 0.0000 -2.8560 0.0000 0.8305 -0.1241 0.4504 0.2781 1.3311 -0.4371 1.5986 -7.3642 0.2575 0.1352 0.4506 -0.7423 -0.3032 -18.9342 144 -0.345951 -0.304688 -0.665037 -0.590909 -0.455504 -0.404762 -0.853933 -0.809524 0.687813 24.076 3.18121 24.1095 3.18261 -52.9514 -49.9619 0 120.904 3.602 -0.5769 -0.5233 -0.5447 -0.4127 RT0362TS268_5 144 -7.7881 1.5834 1.5891 0.0331 0.2758 0.6980 -0.1762 2.1172 0.5298 -7.1788 -0.7349 4.2052 3.7037 3.8100 4.0488 -1.0187 -0.2366 -0.1363 -0.0669 -0.0477 1.0000 0.0000 0.0000 0.0000 3.3220 1.7772 -0.1790 -0.0697 -0.1281 -0.0025 -0.9591 -0.9626 0.5312 9.8598 5.1410 27.3764 0.4395 0.0999 0.0058 0.2812 0.4596 0.1504 0.0685 0.0777 0.8307 28.3144 12.7154 5.3172 0.2106 1.6748 0.5284 1.3991 -0.3132 0 0 1.8478 -0.1285 0.0000 -2.9906 0.0000 0.8443 -0.1137 0.2686 0.2583 1.3765 -0.3841 1.6629 -7.4437 0.1553 0.0275 0.5191 -0.5438 -0.2847 -16.5687 144 -0.273006 -0.226562 -0.685001 -0.508772 -0.38665 -0.321429 -0.936648 -0.75 0.736671 22.6813 3.12154 22.636 3.11954 -52.2569 -49.1089 0 140.194 4.015 -0.5667 -0.5014 -0.5284 -0.404 T0362AL044_1 127 -7.8411 1.0311 1.0602 0.1258 1.7929 0.0000 -0.1805 1.0803 0.1258 -6.7285 -0.8853 4.2487 4.3258 4.8291 4.4401 -1.5800 -0.3718 -0.3718 -0.2332 -0.1403 0.0000 0.0000 0.0000 0.0000 2.3616 1.4079 0.0000 0.0000 0.0000 0.0509 -9.5519 -9.6256 0.3113 19.5744 9.3545 49.8134 -0.0284 -0.5310 -0.3124 -0.0048 0.1502 -0.1057 -0.0666 -1.2424 0.7300 51.3301 25.8153 9.6393 0.0692 1.3637 0.4419 1.2771 0.0000 0 0 1.2765 0.0000 707.0000 -5.5045 0.0000 0.1344 0.0000 -0.0547 0.0000 1.2771 -0.4901 1.2765 -7.8411 0.4860 -0.3434 -0.0787 -1.2677 0.0000 -19.8783 127 -0.530579 -0.5 -0.918184 -0.864865 -0.779916 -0.761905 -0.918184 -0.864865 0.481072 3.03307 1.10957 3.01846 1.10475 -69.7917 -65.5061 707 -141.036 3.010 -0.7612 -0.724 -0.7417 -0.6159 T0362AL044_2 123 -7.5232 1.0690 1.0951 0.1656 2.2369 0.0000 -0.1546 1.0322 0.4570 -11.7086 -0.9720 4.1138 4.3372 4.7319 4.2979 -1.5247 -0.3641 -0.3641 -0.2371 -0.1515 0.0000 0.0000 0.0000 0.0000 2.2050 1.3589 0.0000 0.0000 0.0000 0.0509 -9.5519 -9.6256 0.2875 10.1470 5.2328 27.8652 -0.0137 -0.4362 -0.3470 -0.0254 0.1203 -0.1116 -0.0914 -1.2056 0.7529 28.7848 13.0782 5.4055 0.2961 1.3643 0.4387 1.2771 0.0000 0 0 1.2759 0.0000 723.0000 -4.6958 0.0000 0.1113 0.0000 -0.1248 0.0000 1.2771 -0.4768 1.2762 -7.5232 0.4757 -0.2917 -0.0964 -1.1468 0.0000 -18.2342 123 -0.532987 -0.484375 -0.894723 -0.849315 -0.783455 -0.738095 -0.896561 -0.861111 0.521011 2.63682 0.969573 2.63976 0.970689 -67.3611 -62.9604 723 -133.926 2.763 -0.7219 -0.661 -0.6714 -0.505 T0362AL044_3 124 -7.4834 1.0608 1.0704 0.1325 2.0322 0.0000 -0.0870 1.0353 0.1325 -7.1523 -0.8374 4.1330 4.0397 4.5938 4.2434 -1.3053 -0.2977 -0.2977 -0.2049 -0.1388 0.0000 0.0000 0.0000 0.0000 2.6178 1.2901 0.0000 0.0000 0.0000 0.0509 -9.5519 -9.6256 0.2992 14.0239 6.6448 35.3843 0.1215 -0.2959 -0.1185 0.1962 0.1988 0.0613 0.0574 -1.0919 0.8698 36.0152 18.0128 6.7633 0.0723 1.2752 0.4109 1.2771 0.0000 0 0 1.2778 0.0000 723.0000 -4.7148 0.0000 0.2824 0.0000 -0.0445 0.0000 1.2771 -0.4371 1.2771 -7.4834 0.6228 -0.2848 0.1132 -1.1390 0.0000 -15.7330 124 -0.419433 -0.414062 -0.967922 -0.757143 -0.616539 -0.630952 -0.979725 -0.80303 0.534226 3.40985 1.22667 3.41933 1.22944 -66.6667 -62.3726 723 -100.608 3.402 -0.6848 -0.613 -0.6447 -0.4946 T0362AL044_4 130 -7.8940 1.1446 1.1124 0.1987 1.7397 0.0000 -0.1619 1.1660 0.1987 -13.4570 -0.9664 4.4212 4.4512 4.9240 4.5446 -1.6487 -0.3911 -0.3879 -0.2610 -0.1768 0.0000 1.0000 0.0000 0.0000 3.2358 1.4521 0.0000 0.0000 0.0000 0.0509 -9.5421 -9.6159 0.4431 10.4345 5.3264 28.3633 -0.0206 -0.2252 -0.2389 0.0810 0.0690 -0.0243 0.0067 -0.8126 0.7865 29.2782 13.4525 5.4982 0.1009 1.4234 0.4651 1.2771 0.0000 0 0 1.2768 -0.0000 695.0000 -4.5152 1.0000 0.2951 0.0000 0.0637 0.0000 1.2771 -0.4967 1.2764 -7.8940 34.1439 -0.2890 -0.1382 -1.0553 0.0000 -8.8193 130 -0.489886 -0.453125 -0.777096 -0.794521 -0.720101 -0.690476 -0.777096 -0.794521 0.537042 3.29231 1.19159 3.32507 1.20149 -67.5347 -63.9556 695 -101.885 3.286 -0.7384 -0.6669 -0.6997 -0.5333 T0362AL044_5 123 -7.8808 1.0044 1.0112 0.0861 2.0123 0.0000 -0.1847 1.1675 0.0861 -8.5695 -1.0390 4.2291 4.3911 4.7881 4.4042 -1.2154 -0.2872 -0.2872 -0.1989 -0.1220 0.0000 0.0000 0.0000 0.0000 3.0615 1.4886 0.0000 0.0000 0.0000 0.0509 -9.5462 -9.6199 0.3864 10.7511 5.4313 28.9221 0.0908 -0.1910 -0.0019 0.3139 0.3395 0.2568 0.2777 -0.5936 0.9522 30.0841 14.0504 5.6495 0.0511 1.4348 0.4684 1.2771 0.0000 0 0 1.2776 0.0000 723.0000 -4.8303 0.0000 0.2591 0.0000 0.1668 0.0000 1.2771 -0.4172 1.2770 -7.8808 0.4733 -0.0068 0.1226 -0.8590 0.0000 -10.4068 123 -0.346881 -0.3125 -0.6392 -0.645161 -0.509892 -0.47619 -0.6392 -0.645161 0.72302 5.81838 1.76102 5.93725 1.78125 -51.2153 -48.2963 723 40.274 5.696 -0.5851 -0.5107 -0.5265 -0.3709 T0362AL170_1 120 -7.4437 1.1883 1.1818 0.0795 2.3449 0.0000 -0.1491 1.0752 0.0795 -8.0662 -0.8906 4.0960 4.0215 4.4910 4.1659 -1.4299 -0.3428 -0.3428 -0.2560 -0.1666 0.0000 1.0000 0.0000 0.0000 2.1213 1.3302 0.0000 0.0000 0.0000 0.0509 -9.5548 -9.6285 0.3004 14.1222 6.6852 35.5992 0.0123 -0.3087 -0.0331 0.2105 0.0387 0.1416 0.1604 -0.8744 0.9909 37.1285 18.6832 6.9724 0.0428 1.3466 0.3728 1.2771 0.0000 0 0 1.2770 0.0000 739.0000 -4.9625 1.0000 0.1491 0.0000 0.1884 0.0000 1.2771 -0.4636 1.2769 -7.4437 0.5873 -0.2366 -0.0323 -0.9566 0.0000 -13.0254 120 -0.450266 -0.421875 -0.881127 -0.771429 -0.661862 -0.642857 -0.881127 -0.771429 0.520367 3.50661 1.25465 3.54713 1.26614 -65.4514 -62.8211 739 -98.1098 3.660 -0.6601 -0.5879 -0.6293 -0.4795 T0362AL242_1 131 -7.9338 1.1699 1.1559 0.0861 1.6680 0.0000 -0.1028 1.1150 0.0861 -7.9868 -0.9188 4.3740 4.3800 4.9339 4.5292 -1.4413 -0.3449 -0.3449 -0.2378 -0.1562 0.0000 0.0000 0.0000 0.0000 1.9228 1.4307 0.0000 0.0000 0.0000 0.0509 -9.5519 -9.6256 0.2831 13.2553 6.3375 33.7475 -0.0353 -0.2300 -0.3318 0.0115 -0.0381 -0.1551 -0.0843 -0.8534 0.7309 35.1479 17.4760 6.6005 0.0503 1.4531 0.4474 1.2771 0.0000 0 0 1.2757 0.0000 695.0000 -4.4175 0.0000 0.1491 -0.0000 -0.0970 0.0000 1.2771 -0.4636 1.2761 -7.9338 0.4473 -0.2285 -0.1099 -1.0838 0.0000 -17.5031 131 -0.506726 -0.46875 -0.933068 -0.857143 -0.744854 -0.714286 -0.933068 -0.857143 0.460087 2.19226 0.784931 2.28659 0.827061 -73.7847 -70.1592 695 -170.42 2.370 -0.7616 -0.6923 -0.7156 -0.543 T0362AL242_2 132 -8.1589 1.0912 1.1078 0.1060 1.5037 0.0000 -0.1836 1.1350 0.1060 -9.6424 -0.9741 4.4483 4.5790 4.9820 4.5805 -1.3436 -0.3315 -0.3315 -0.2046 -0.1290 0.0000 0.0000 0.0000 0.0000 3.1785 1.4335 0.0000 0.0000 0.0000 0.0509 -9.5481 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T0362TS414_1 144 -8.7947 1.4392 1.4536 0.0331 0.1591 0.0000 -0.2068 1.5839 0.2914 -8.5298 -0.9857 3.7715 3.4638 3.4768 3.6801 -1.8170 -0.4309 -0.3277 -0.2119 -0.1427 0.0000 0.0000 0.0000 0.0000 2.8905 1.6463 -0.3999 -0.1578 -0.4902 -0.3247 -0.9823 -0.9825 0.4176 1.3565 3.0342 16.1575 -0.2746 -0.6612 -0.4347 -0.0928 0.2706 -0.1598 -0.1114 -1.3069 0.6545 17.3186 1.9140 3.2523 0.0504 1.6119 0.5657 -0.7507 -0.7820 0 0 0.6966 -0.2754 0.0000 -1.6256 0.0000 -0.4052 -0.2911 -0.1788 0.1854 -0.6460 -0.6556 0.3080 -8.7550 -0.3091 -0.4789 -0.2568 -1.4842 -0.6959 -69.2048 144 -0.5833 -0.539062 -0.790013 -0.69697 -0.788694 -0.761905 -0.932664 -0.876712 0.44043 3.76704 1.32629 3.0151 1.10363 -75.6944 -70.5869 0 -142.733 4.231 -0.8319 -0.7723 -0.7914 -0.6126 T0362TS414_2 144 -9.3510 1.4844 1.4901 0.0464 0.1873 0.0095 -0.1059 1.4898 0.6093 -8.9801 -1.0448 3.6769 3.4177 3.4505 3.6238 -2.0565 -0.4688 -0.3505 -0.1936 -0.1259 1.0000 0.0000 0.0000 0.0000 2.9889 1.6479 -0.3931 -0.1496 -0.4759 -0.3014 -0.9814 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