# cost function cost = # ( 1 * constraints ) # 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 + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) name length constraints real_hbond real_hbond_u decoy_hbond decoy_hbond_u real_NO_hbond real_NO_hbond_u decoy_NO_hbond decoy_NO_hbond_u knot 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 2hkvA 146 -0.380345 -0.999591 -0.993464 -1 -1 -1 -1 -1 -1 0 0 0 -7 2.32894e-09 -7 -100 -100 30 -888.653 T0369TS024_3 146 -0.590891 -0.642541 -0.54902 -0.849043 -0.763636 -0.835129 -0.791667 -0.919518 -0.863636 0 0.517734 3.7142 1.31216 2.7604 1.01538 -70.2055 -66.2889 0 -130.872 T0369TS024_3-scwrl 146 -0.590891 -0.635368 -0.542484 -0.844734 -0.747748 -0.835129 -0.791667 -0.919518 -0.863636 0 0.517734 3.72925 1.31621 2.7604 1.01538 -70.2055 -66.2889 0 -129.035 T0369TS276_3-scwrl 146 -0.193093 -0.625164 -0.555556 -0.79768 -0.732759 -0.78806 -0.78125 -0.88584 -0.872093 0 0.469889 3.68277 1.30367 2.92946 1.07482 -67.2945 -62.9396 0 -127.214 T0369TS276_4-scwrl 146 -0.191478 -0.63963 -0.568627 -0.801366 -0.737288 -0.808933 -0.802083 -0.879878 -0.875 0 0.483572 3.65297 1.29554 2.89157 1.0618 -66.9521 -62.5947 0 -126.639 T0369TS020_4-scwrl 146 -0.360421 -0.716766 -0.614379 -0.824534 -0.734375 -0.936367 -0.875 -0.943227 -0.875 0 0.48921 4.31313 1.46166 3.53294 1.26213 -67.9795 -63.5112 0 -125.425 T0369TS276_3 146 -0.203941 -0.616475 -0.542484 -0.817041 -0.715517 -0.78806 -0.78125 -0.88584 -0.872093 0 0.469889 3.79207 1.33291 2.92946 1.07482 -67.2945 -62.9396 0 -125.208 T0369TS020_4 146 -0.356996 -0.729942 -0.640523 -0.781661 -0.720588 -0.936367 -0.875 -0.943227 -0.875 0 0.48921 4.31529 1.46217 3.53294 1.26213 -67.9795 -63.5112 0 -124.54 T0369TS276_4 146 -0.199443 -0.630941 -0.555556 -0.819369 -0.708333 -0.808933 -0.802083 -0.879878 -0.875 0 0.483572 3.76557 1.3259 2.89157 1.0618 -66.9521 -62.5947 0 -123.941 T0369TS024_5-scwrl 146 -0.419289 -0.637309 -0.529412 -0.913092 -0.669421 -0.837506 -0.791667 -0.972425 -0.835165 0 0.526719 3.86629 1.3523 2.95634 1.08395 -70.7192 -66.5263 0 -123.882 T0369TS276_1-scwrl 146 -0.185196 -0.639311 -0.562092 -0.790847 -0.735043 -0.808473 -0.791667 -0.896899 -0.894118 0 0.522072 3.4913 1.25028 2.77119 1.01928 -68.1507 -63.5791 0 -123.254 T0369TS276_2-scwrl 146 -0.183583 -0.653778 -0.575163 -0.794802 -0.739496 -0.829346 -0.8125 -0.890315 -0.896552 0 0.534996 3.45345 1.23937 2.72699 1.0032 -67.9795 -63.1835 0 -123.139 T0369TS276_1 146 -0.195792 -0.631529 -0.562092 -0.816963 -0.741379 -0.808473 -0.791667 -0.896899 -0.894118 0 0.522072 3.65979 1.29741 2.77119 1.01928 -68.1507 -63.5791 0 -122.838 T0369TS024_5 146 -0.419289 -0.646064 -0.535948 -0.887597 -0.656 -0.837506 -0.791667 -0.972425 -0.835165 0 0.526719 3.88292 1.35659 2.95634 1.08395 -70.7192 -66.5263 0 -122.551 T0369TS276_5-scwrl 146 -0.220911 -0.665053 -0.581699 -0.784909 -0.754237 -0.83802 -0.8125 -0.898176 -0.896552 0 0.538059 3.59187 1.27867 2.78571 1.0245 -68.1507 -63.4783 0 -122.276 T0369TS024_2 146 -0.43928 -0.681623 -0.568627 -0.817626 -0.701613 -0.873657 -0.8125 -0.890456 -0.821053 0 0.533794 3.83597 1.34442 3.0608 1.11868 -71.0616 -66.126 0 -122.265 T0369TS024_2-scwrl 146 -0.43928 -0.681623 -0.568627 -0.817626 -0.701613 -0.873657 -0.8125 -0.890456 -0.821053 0 0.533794 3.83889 1.34518 3.0608 1.11868 -71.0616 -66.126 0 -122.238 T0369TS276_2 146 -0.191297 -0.645089 -0.562092 -0.821857 -0.735043 -0.829346 -0.8125 -0.890315 -0.896552 0 0.534996 3.63415 1.29037 2.72699 1.0032 -67.9795 -63.1835 0 -121.396 T0369TS614_1-scwrl 146 -0.43076 -0.610803 -0.535948 -0.834225 -0.780952 -0.803903 -0.760417 -0.95947 -0.890244 0 0.492333 4.4429 1.49131 3.55114 1.26727 -71.4041 -66.1614 0 -121.122 T0369TS614_1 146 -0.423541 -0.609103 -0.529412 -0.805651 -0.764151 -0.803903 -0.760417 -0.95947 -0.890244 0 0.492333 4.38973 1.47927 3.55114 1.26727 -71.4041 -66.1614 0 -118.863 T0369TS276_5 146 -0.231616 -0.640918 -0.54902 -0.785166 -0.743363 -0.83802 -0.8125 -0.898176 -0.896552 0 0.538059 3.78098 1.32998 2.78571 1.0245 -68.1507 -63.4783 0 -117.109 T0369TS614_2 146 -0.215333 -0.625909 -0.529412 -0.90757 -0.81 -0.810642 -0.75 -0.948662 -0.9 0 0.519911 4.76246 1.56076 3.83393 1.34389 -68.4932 -64.1721 0 -111.477 T0369TS614_2-scwrl 146 -0.238427 -0.655101 -0.555556 -0.840546 -0.772727 -0.810642 -0.75 -0.948662 -0.9 0 0.519911 4.88493 1.58615 3.83393 1.34389 -68.4932 -64.1721 0 -108.14 T0369TS024_1-scwrl 146 -0.415493 -0.64474 -0.529412 -0.721342 -0.698276 -0.846401 -0.78125 -0.782478 -0.815217 0 0.552416 3.97457 1.37992 3.09591 1.13008 -69.1781 -64.6968 0 -103.134 T0369TS024_1 146 -0.415493 -0.633718 -0.522876 -0.672828 -0.672269 -0.846401 -0.78125 -0.782478 -0.815217 0 0.552416 3.97691 1.38051 3.09591 1.13008 -69.1781 -64.6968 0 -98.5095 T0369TS568_1 146 -0.0842446 -0.676803 -0.542484 -0.846633 -0.70339 -0.881059 -0.791667 -0.905874 -0.817204 0 0.548661 4.40424 1.48257 3.6887 1.30528 -65.5822 -61.2535 0 -98.4789 T0369TS020_1-scwrl 146 -0.204388 -0.741544 -0.647059 -0.755333 -0.668919 -0.903356 -0.864583 -0.818421 -0.783019 0 0.474395 5.4864 1.70227 4.71493 1.55073 -64.3836 -60.3869 0 -98.1266 T0369TS025_1 146 -0.173515 -0.686079 -0.555556 -0.820789 -0.702479 -0.884733 -0.802083 -0.838531 -0.785714 0 0.5544 4.41096 1.48409 3.67252 1.30088 -66.2671 -61.6536 0 -97.4269 T0369TS025_1-scwrl 146 -0.173515 -0.686079 -0.555556 -0.820789 -0.702479 -0.884733 -0.802083 -0.838531 -0.785714 0 0.5544 4.41096 1.48409 3.67252 1.30088 -66.2671 -61.6536 0 -97.4269 T0369TS050_1 146 -0.173515 -0.686079 -0.555556 -0.820789 -0.702479 -0.884733 -0.802083 -0.838531 -0.785714 0 0.5544 4.41096 1.48409 3.67252 1.30088 -66.2671 -61.6536 0 -97.4269 T0369TS050_1-scwrl 146 -0.173515 -0.686079 -0.555556 -0.820789 -0.702479 -0.884733 -0.802083 -0.838531 -0.785714 0 0.5544 4.41096 1.48409 3.67252 1.30088 -66.2671 -61.6536 0 -97.4269 T0369TS020_3-scwrl 146 -0.187539 -0.71411 -0.640523 -0.723347 -0.685315 -0.89132 -0.875 -0.794746 -0.785047 0 0.483135 5.44211 1.69417 4.69093 1.54563 -66.2671 -61.6192 0 -97.2204 T0369TS113_2-scwrl 146 -0.0655287 -0.672874 -0.542484 -0.851198 -0.715517 -0.871129 -0.78125 -0.885574 -0.806452 0 0.549941 4.43071 1.48856 3.75768 1.3238 -63.3562 -59.9317 0 -94.0338 T0369TS020_1 146 -0.208842 -0.74523 -0.653595 -0.677735 -0.636943 -0.903356 -0.864583 -0.818421 -0.783019 0 0.474395 5.44887 1.69541 4.71493 1.55073 -64.3836 -60.3869 0 -93.3992 T0369TS113_2 146 -0.0634442 -0.672874 -0.542484 -0.843722 -0.715517 -0.871129 -0.78125 -0.885574 -0.806452 0 0.549941 4.48952 1.50175 3.75768 1.3238 -63.3562 -59.9317 0 -93.1985 T0369TS020_3 146 -0.191143 -0.722738 -0.647059 -0.642242 -0.668919 -0.89132 -0.875 -0.794746 -0.785047 0 0.483135 5.47186 1.69962 4.69093 1.54563 -66.2671 -61.6192 0 -92.9128 T0369TS026_1-scwrl 146 -0.107498 -0.669136 -0.555556 -0.766451 -0.658915 -0.86817 -0.802083 -0.815621 -0.754902 0 0.549403 4.40794 1.48341 3.67203 1.30075 -66.0959 -61.1543 0 -91.3385 T0369TS027_1-scwrl 146 -0.107498 -0.669136 -0.555556 -0.766451 -0.658915 -0.86817 -0.802083 -0.815621 -0.754902 0 0.549403 4.40794 1.48341 3.67203 1.30075 -66.0959 -61.1543 0 -91.3385 T0369TS025_4-scwrl 146 -0.300169 -0.612118 -0.509804 -0.802629 -0.678261 -0.814881 -0.75 -0.861393 -0.8 0 0.545369 4.04309 1.39701 3.39788 1.22315 -63.6986 -59.8778 0 -91.3159 T0369TS664_1 146 -0.0883011 -0.672996 -0.562092 -0.750299 -0.656489 -0.867953 -0.791667 -0.842807 -0.808511 0 0.545411 4.46157 1.4955 3.68591 1.30452 -65.0685 -61.1153 0 -90.8267 T0369TS025_4 146 -0.300169 -0.619291 -0.51634 -0.80033 -0.669492 -0.814881 -0.75 -0.861393 -0.8 0 0.545369 4.12652 1.41744 3.39788 1.22315 -63.6986 -59.8778 0 -90.733 T0369TS125_2u 146 -0.483569 -0.565325 -0.477124 -0.887235 -0.715686 -0.714072 -0.666667 -0.938106 -0.820513 0 0.563012 4.22204 1.44032 3.60188 1.28146 -66.2671 -61.6674 0 -90.1394 T0369TS125_2u-scwrl 146 -0.483569 -0.565325 -0.477124 -0.887235 -0.715686 -0.714072 -0.666667 -0.938106 -0.820513 0 0.563012 4.22204 1.44032 3.60188 1.28146 -66.2671 -61.6674 0 -90.1394 T0369TS568_1-scwrl 146 -0.120491 -0.668956 -0.535948 -0.758615 -0.630769 -0.881059 -0.791667 -0.905874 -0.817204 0 0.548661 4.36015 1.47251 3.6887 1.30528 -65.5822 -61.2535 0 -90.08 T0369TS024_4 146 -0.204285 -0.625671 -0.529412 -0.669729 -0.686441 -0.798176 -0.770833 -0.802415 -0.822222 0 0.562994 4.10894 1.41317 3.42666 1.23158 -67.9795 -63.5161 0 -89.9875 T0369TS024_4-scwrl 146 -0.204285 -0.625671 -0.529412 -0.669729 -0.686441 -0.798176 -0.770833 -0.802415 -0.822222 0 0.562994 4.10894 1.41317 3.42666 1.23158 -67.9795 -63.5161 0 -89.9875 T0369TS664_1-scwrl 146 -0.108368 -0.646557 -0.522876 -0.769515 -0.672269 -0.867953 -0.791667 -0.842807 -0.808511 0 0.545411 4.38121 1.47733 3.68591 1.30452 -65.0685 -61.1153 0 -89.9298 T0369TS338_2-scwrl 146 -0.429483 -0.636264 -0.555556 -0.819594 -0.714286 -0.820341 -0.802083 -0.892402 -0.875 0 0.576285 4.14912 1.4229 3.3139 1.19812 -62.3288 -58.3515 0 -89.8613 T0369TS651_1-scwrl 146 -0.214954 -0.538814 -0.509804 -0.885589 -0.735849 -0.707235 -0.729167 -0.951588 -0.875 0 0.568562 4.38923 1.47915 3.62595 1.28812 -66.0959 -61.6623 0 -89.7647 T0369TS698_1-scwrl 146 -0.140923 -0.652657 -0.535948 -0.761505 -0.666667 -0.858037 -0.770833 -0.814219 -0.778947 0 0.554989 4.36414 1.47342 3.67585 1.30179 -66.4384 -61.8358 0 -89.7123 T0369TS026_1 146 -0.105118 -0.673133 -0.555556 -0.734287 -0.648855 -0.86817 -0.802083 -0.815621 -0.754902 0 0.549403 4.42615 1.48753 3.67203 1.30075 -66.0959 -61.1543 0 -89.2829 T0369TS027_1 146 -0.105118 -0.673133 -0.555556 -0.734287 -0.648855 -0.86817 -0.802083 -0.815621 -0.754902 0 0.549403 4.42615 1.48753 3.67203 1.30075 -66.0959 -61.1543 0 -89.2829 T0369TS038_3-scwrl 146 -0.433733 -0.60854 -0.54902 -0.779818 -0.75 -0.791551 -0.802083 -0.797164 -0.846154 0 0.573421 4.33667 1.46711 3.41457 1.22805 -64.8973 -60.301 0 -89.0623 T0369TS125_5-scwrl 146 -0.360883 -0.492614 -0.470588 -0.872386 -0.734694 -0.659768 -0.697917 -0.928708 -0.848101 0 0.55347 4.29561 1.45759 3.64464 1.29326 -66.4384 -62.12 0 -87.9098 T0369TS338_3-scwrl 146 -0.388936 -0.641403 -0.555556 -0.865691 -0.702479 -0.830127 -0.8125 -0.906718 -0.821053 0 0.583571 4.17574 1.42929 3.39903 1.22349 -61.3014 -57.4983 0 -87.3161 T0369TS338_2 146 -0.416239 -0.603368 -0.54902 -0.834069 -0.688525 -0.820341 -0.802083 -0.892402 -0.875 0 0.576285 4.16709 1.42722 3.3139 1.19812 -62.3288 -58.3515 0 -87.1742 T0369TS568_2-scwrl 146 -0.245065 -0.615216 -0.509804 -0.766077 -0.661017 -0.822477 -0.75 -0.884384 -0.827586 0 0.550422 4.15606 1.42457 3.42024 1.22971 -63.8699 -59.6006 0 -87.0849 T0369TS664_2-scwrl 146 -0.245065 -0.615216 -0.509804 -0.766077 -0.661017 -0.822477 -0.75 -0.884384 -0.827586 0 0.550422 4.15606 1.42457 3.42024 1.22971 -63.8699 -59.6006 0 -87.0849 T0369TS010_4-scwrl 146 -0.423371 -0.645513 -0.581699 -0.805751 -0.729508 -0.82781 -0.822917 -0.829278 -0.822917 0 0.609942 4.20761 1.43689 3.31495 1.19844 -64.0411 -59.8151 0 -86.7759 T0369TS027_2-scwrl 146 -0.53373 -0.515348 -0.45098 -0.7606 -0.704082 -0.684109 -0.65625 -0.845434 -0.818182 0 0.528663 4.16306 1.42625 3.34786 1.20832 -65.411 -61.159 0 -86.2592 T0369TS307_2-scwrl 146 -0.291353 -0.475366 -0.444444 -0.898718 -0.772727 -0.636284 -0.666667 -0.930104 -0.853333 0 0.565572 4.16404 1.42649 3.50123 1.25312 -65.0685 -60.9817 0 -85.8419 T0369TS338_3 146 -0.384268 -0.641068 -0.581699 -0.836658 -0.679389 -0.830127 -0.8125 -0.906718 -0.821053 0 0.583571 4.2212 1.44012 3.39903 1.22349 -61.3014 -57.4983 0 -85.6213 T0369TS010_4 146 -0.362794 -0.647986 -0.581699 -0.801503 -0.695312 -0.82781 -0.822917 -0.829278 -0.822917 0 0.609942 4.18466 1.43143 3.31495 1.19844 -64.0411 -59.8151 0 -85.1688 T0369TS651_1 146 -0.311635 -0.539575 -0.509804 -0.81167 -0.690265 -0.707235 -0.729167 -0.951588 -0.875 0 0.568562 4.39208 1.4798 3.62595 1.28812 -66.0959 -61.6623 0 -83.8049 T0369TS038_1-scwrl 146 -0.304431 -0.6078 -0.535948 -0.812276 -0.713043 -0.79142 -0.78125 -0.83078 -0.833333 0 0.581238 4.29929 1.45845 3.36496 1.21342 -62.6712 -58.9548 0 -83.7513 T0369TS698_1 146 -0.124938 -0.660356 -0.529412 -0.684653 -0.632812 -0.858037 -0.770833 -0.814219 -0.778947 0 0.554989 4.45812 1.49473 3.67585 1.30179 -66.4384 -61.8358 0 -83.4894 T0369TS050_3-scwrl 146 -0.2343 -0.498068 -0.45098 -0.885283 -0.75 -0.656406 -0.666667 -0.90929 -0.864865 0 0.575503 4.35396 1.47109 3.63234 1.28988 -66.4384 -61.645 0 -82.9873 T0369TS307_1-scwrl 146 -0.2343 -0.498068 -0.45098 -0.885283 -0.75 -0.656406 -0.666667 -0.90929 -0.864865 0 0.575503 4.35396 1.47109 3.63234 1.28988 -66.4384 -61.645 0 -82.9873 T0369TS038_3 146 -0.448486 -0.590448 -0.555556 -0.726578 -0.674603 -0.791551 -0.802083 -0.797164 -0.846154 0 0.573421 4.34526 1.46908 3.41457 1.22805 -64.8973 -60.301 0 -81.9834 T0369TS568_2 146 -0.236466 -0.61566 -0.509804 -0.686655 -0.634146 -0.822477 -0.75 -0.884384 -0.827586 0 0.550422 4.16252 1.42612 3.42024 1.22971 -63.8699 -59.6006 0 -81.7381 T0369TS664_2 146 -0.236466 -0.61566 -0.509804 -0.686655 -0.634146 -0.822477 -0.75 -0.884384 -0.827586 0 0.550422 4.16252 1.42612 3.42024 1.22971 -63.8699 -59.6006 0 -81.7381 T0369TS125_2 146 -0.483453 -0.528201 -0.437908 -0.866093 -0.644231 -0.714072 -0.666667 -0.938106 -0.820513 0 0.563012 4.31265 1.46155 3.60188 1.28146 -66.2671 -61.6674 0 -80.9492 T0369TS027_2 146 -0.532984 -0.492911 -0.424837 -0.755923 -0.670103 -0.684109 -0.65625 -0.845434 -0.818182 0 0.528663 4.32002 1.46326 3.34786 1.20832 -65.411 -61.159 0 -80.6021 T0369TS125_5 146 -0.343148 -0.474495 -0.457516 -0.854823 -0.642202 -0.659768 -0.697917 -0.928708 -0.848101 0 0.55347 4.36721 1.47412 3.64464 1.29326 -66.4384 -62.12 0 -80.2689 T0369TS675_4-scwrl 146 -0.419862 -0.677184 -0.529412 -0.787871 -0.736364 -0.892701 -0.78125 -0.856308 -0.852273 0 0.537633 5.39972 1.68635 4.54356 1.51371 -62.6712 -59.14 0 -80.218 T0369TS050_3 146 -0.203255 -0.482527 -0.457516 -0.850264 -0.7 -0.656406 -0.666667 -0.90929 -0.864865 0 0.575503 4.26937 1.45147 3.63234 1.28988 -66.4384 -61.645 0 -78.9728 T0369TS307_1 146 -0.203255 -0.482527 -0.457516 -0.850264 -0.7 -0.656406 -0.666667 -0.90929 -0.864865 0 0.575503 4.26937 1.45147 3.63234 1.28988 -66.4384 -61.645 0 -78.9728 T0369TS337_1-scwrl 146 -0.379521 -0.669871 -0.529412 -0.789427 -0.710526 -0.884025 -0.78125 -0.836344 -0.806452 0 0.537577 5.44951 1.69553 4.53538 1.51191 -62.3288 -58.9658 0 -77.1209 T0369TS027_3-scwrl 146 -0.442766 -0.614827 -0.529412 -0.799312 -0.627907 -0.817774 -0.770833 -0.898872 -0.770833 0 0.554 4.94505 1.59839 4.03039 1.39386 -64.2123 -60.3007 0 -77.1096 T0369TS027_3 146 -0.44527 -0.627036 -0.535948 -0.771392 -0.640625 -0.817774 -0.770833 -0.898872 -0.770833 0 0.554 4.98449 1.60633 4.03039 1.39386 -64.2123 -60.3007 0 -77.0087 T0369TS113_3-scwrl 146 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T0369TS671_3-scwrl 146 -0.212544 -0.527448 -0.48366 -0.72425 -0.678899 -0.70202 -0.708333 -0.803935 -0.839506 0 0.601272 4.40294 1.48227 3.56742 1.27184 -63.3562 -59.2081 0 -63.5258 T0369TS706_1-scwrl 146 -0.312868 -0.53953 -0.490196 -0.787006 -0.728155 -0.694126 -0.708333 -0.841557 -0.85 0 0.609641 4.60807 1.52781 3.7022 1.30893 -61.9863 -57.7562 0 -63.2576 T0369TS435_2-scwrl 146 -0.39693 -0.59957 -0.529412 -0.791095 -0.618321 -0.80675 -0.760417 -0.913027 -0.737374 0 0.603757 5.08356 1.62601 4.11396 1.41439 -64.0411 -60.1296 0 -63.1727 T0369TS706_1 146 -0.30453 -0.52701 -0.503268 -0.813014 -0.7 -0.694126 -0.708333 -0.841557 -0.85 0 0.609641 4.67233 1.54166 3.7022 1.30893 -61.9863 -57.7562 0 -62.6932 T0369TS248_2 146 -0.357205 -0.546438 -0.470588 -0.742254 -0.576 -0.760356 -0.729167 -0.873476 -0.786517 0 0.56437 5.01227 1.61189 4.06754 1.40304 -64.726 -60.4555 0 -62.0595 T0369TS018_1-scwrl 146 -0.410659 -0.628506 -0.490196 -0.764137 -0.675676 -0.841715 -0.729167 -0.938233 -0.804598 0 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