# 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 2hg7A 60 1.24454 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -7 0 -7 -100 -100 463 -802.4 T0351TS125_3-scwrl 60 0.909486 -0.581186 -0.405405 -0.829639 -0.535714 -0.770945 -0.481481 -0.959231 -0.764706 0 0.803011 6.93554 1.93666 5.82371 1.76194 -53.3333 -50.9628 0 29.5863 T0351TS125_3 60 0.883796 -0.393881 -0.351351 -0.838844 -0.52 -0.770945 -0.481481 -0.959231 -0.764706 0 0.803011 6.86429 1.92633 5.82371 1.76194 -53.3333 -50.9628 0 41.6183 T0351TS024_4-scwrl 60 1.27017 -0.264081 -0.351351 -0.871757 -0.481481 -0.359373 -0.444444 -0.901619 -0.571429 0 0.765153 7.14231 1.96604 5.73197 1.74606 -50.4167 -49.234 0 53.3707 T0351TS024_4 60 1.27948 -0.191922 -0.378378 -0.776388 -0.4375 -0.359373 -0.444444 -0.901619 -0.571429 0 0.765153 7.22459 1.97749 5.73197 1.74606 -50.4167 -49.234 0 62.9957 T0351TS020_3-scwrl 60 2.83334 -0.498495 -0.540541 -0.770132 -0.571429 -0.818193 -0.703704 -0.80256 -0.678571 0 0.79754 7.98052 2.077 7.06407 1.95502 -46.6667 -45.3924 69 63.5346 T0351TS020_3 60 2.83502 -0.498495 -0.540541 -0.733097 -0.512821 -0.818193 -0.703704 -0.80256 -0.678571 0 0.79754 8.01694 2.08156 7.06407 1.95502 -46.6667 -45.3924 60 66.6761 T0351TS035_4-scwrl 60 2.31167 -0.381668 -0.378378 -0.383497 -0.35 -0.589526 -0.481481 -0.436081 -0.40625 0 0.753995 6.51465 1.87405 5.82408 1.762 -52.9167 -52.9125 10 71.6112 T0351TS137_1 60 1.96096 -0.434234 -0.432432 -0.579938 -0.666667 -0.692414 -0.555556 -0.704896 -0.75 0 0.846567 8.23756 2.1087 7.24151 1.97983 -45 -43.765 0 81.0559 T0351TS139_1 60 1.96096 -0.434234 -0.432432 -0.579938 -0.666667 -0.692414 -0.555556 -0.704896 -0.75 0 0.846567 8.23756 2.1087 7.24151 1.97983 -45 -43.765 0 81.0559 T0351TS137_1-scwrl 60 1.96096 -0.434234 -0.432432 -0.579938 -0.666667 -0.692414 -0.555556 -0.704896 -0.75 0 0.846567 8.26689 2.11226 7.24151 1.97983 -45 -43.765 0 81.1803 T0351TS139_1-scwrl 60 1.96096 -0.434234 -0.432432 -0.579938 -0.666667 -0.692414 -0.555556 -0.704896 -0.75 0 0.846567 8.26689 2.11226 7.24151 1.97983 -45 -43.765 0 81.1803 T0351TS443_3 60 2.44286 -0.438094 -0.378378 -0.776198 -0.56 -0.49087 -0.444444 -0.832452 -0.631579 0 0.855626 8.15481 2.09861 6.72299 1.90553 -45 -43.3955 0 81.7201 T0351TS443_3-scwrl 60 2.44286 -0.438094 -0.378378 -0.776198 -0.56 -0.49087 -0.444444 -0.832452 -0.631579 0 0.855626 8.15481 2.09861 6.72299 1.90553 -45 -43.3955 0 81.7201 T0351TS125_2-scwrl 60 0.855796 -0.48854 -0.486486 -0.750725 -0.545455 -0.798708 -0.62963 -0.780907 -0.68 0 0.833821 10.1043 2.31296 8.88926 2.18484 -43.3333 -42.9673 0 84.5098 T0351TS046_1-scwrl 60 2.83869 -0.579177 -0.405405 -0.885807 -0.46875 -0.767012 -0.481481 -0.970804 -0.764706 0 0.827171 10.7208 2.37218 10.0154 2.30412 -43.3333 -41.6646 0 85.7894 T0351TS047_3-scwrl 60 2.83869 -0.579177 -0.405405 -0.885807 -0.46875 -0.767012 -0.481481 -0.970804 -0.764706 0 0.827171 10.7208 2.37218 10.0154 2.30412 -43.3333 -41.6646 0 85.7894 T0351TS035_1-scwrl 60 2.1842 -0.628818 -0.513514 -0.560102 -0.542857 -0.784461 -0.592593 -0.69946 -0.615385 0 0.802021 10.0355 2.30613 9.43478 2.2444 -40.4167 -39.3483 10 91.5024 T0351TS556_4-scwrl 60 2.64242 -0.613649 -0.567568 -0.783774 -0.636364 -0.963868 -0.703704 -0.98169 -0.791667 0 0.853074 12.9436 2.5606 12.2064 2.50196 -39.5833 -39.0182 0 92.2161 T0351TS125_2 60 0.84767 -0.408066 -0.459459 -0.729787 -0.515152 -0.798708 -0.62963 -0.780907 -0.68 0 0.833821 10.1099 2.31352 8.88926 2.18484 -43.3333 -42.9673 0 92.4664 T0351TS276_5 60 1.91027 -0.481261 -0.459459 -0.917278 -0.62963 -0.784461 -0.592593 -0.988473 -0.666667 0 0.857659 10.9606 2.39431 10.3081 2.33293 -39.1667 -38.0901 0 93.3604 T0351TS556_4 60 2.64136 -0.572922 -0.540541 -0.838518 -0.606061 -0.963868 -0.703704 -0.98169 -0.791667 0 0.853074 12.9981 2.5648 12.2064 2.50196 -39.5833 -39.0182 0 94.5288 T0351TS556_1 60 2.58213 -0.573363 -0.567568 -0.875012 -0.677419 -0.964733 -0.740741 -0.98932 -0.833333 0 0.880735 13.0529 2.56901 12.2449 2.50511 -38.75 -37.7764 0 94.74 T0351TS276_5-scwrl 60 1.90346 -0.495736 -0.486486 -0.870513 -0.6 -0.784461 -0.592593 -0.988473 -0.666667 0 0.857659 10.9269 2.39123 10.3081 2.33293 -39.1667 -38.0901 0 94.9975 T0351TS556_3-scwrl 60 2.40862 -0.613649 -0.567568 -0.747266 -0.7 -0.963868 -0.703704 -0.918477 -0.791667 0 0.864897 13.1149 2.57375 12.2886 2.50867 -39.5833 -38.5375 0 94.9984 T0351TS568_5-scwrl 60 2.4079 -0.598843 -0.459459 -0.866267 -0.653846 -0.777174 -0.518519 -0.981834 -0.777778 0 0.85886 11.6128 2.45211 10.3306 2.33511 -36.25 -36.5363 0 95.3889 T0351TS640_5 58 4.19637 -0.302836 -0.324324 -0.900353 -0.631579 -0.355513 -0.37037 -0.927337 -0.769231 0 0.88076 8.18245 2.10199 7.1466 1.96664 -45.4167 -44.5443 46 95.7809 T0351TS024_5 60 1.51469 -0.375316 -0.378378 -0.578063 -0.538462 -0.577094 -0.481481 -0.991317 -0.764706 0 0.807379 9.00471 2.19775 7.81697 2.0563 -40.8333 -40.5228 0 97.0729 T0351TS024_3-scwrl 60 1.62885 -0.258877 -0.297297 -0.907794 -0.6875 -0.349188 -0.37037 -0.997855 -0.833333 0 0.786298 11.1553 2.41191 10.1293 2.31543 -41.25 -39.7302 0 97.0785 T0351TS556_2-scwrl 60 2.50767 -0.573363 -0.567568 -0.758139 -0.677419 -0.964733 -0.740741 -0.888897 -0.869565 0 0.863697 13.1925 2.57965 12.2527 2.50574 -39.1667 -38.0592 0 97.5096 T0351TS046_1 60 2.85325 -0.579177 -0.405405 -0.656376 -0.454545 -0.767012 -0.481481 -0.970804 -0.764706 0 0.827171 10.7882 2.37845 10.0154 2.30412 -43.3333 -41.6646 0 98.1905 T0351TS047_3 60 2.85325 -0.579177 -0.405405 -0.656376 -0.454545 -0.767012 -0.481481 -0.970804 -0.764706 0 0.827171 10.7882 2.37845 10.0154 2.30412 -43.3333 -41.6646 0 98.1905 T0351TS568_5 60 2.44028 -0.584369 -0.432432 -0.93015 -0.571429 -0.777174 -0.518519 -0.981834 -0.777778 0 0.85886 11.5989 2.45091 10.3306 2.33511 -36.25 -36.5363 0 98.3487 T0351TS125_4-scwrl 60 1.58629 -0.363248 -0.351351 -0.727364 -0.565217 -0.710985 -0.481481 -0.999429 -0.928571 0 0.840308 9.82256 2.28468 8.78526 2.17308 -42.5 -40.4389 0 98.7151 T0351TS004_5 60 2.4181 -0.58808 -0.459459 -0.918071 -0.548387 -0.784438 -0.555556 -0.979514 -0.681818 0 0.859372 11.5565 2.44725 10.2782 2.33003 -35.8333 -36.529 0 99.3535 T0351TS047_5 60 2.4181 -0.58808 -0.459459 -0.918071 -0.548387 -0.784438 -0.555556 -0.979514 -0.681818 0 0.859372 11.5565 2.44725 10.2782 2.33003 -35.8333 -36.529 0 99.3535 T0351TS024_2-scwrl 60 1.71895 -0.460729 -0.378378 -0.503041 -0.482759 -0.744274 -0.481481 -0.885074 -0.684211 0 0.799484 9.61426 2.26325 8.25912 2.11132 -42.0833 -41.5863 0 99.5846 T0351TS276_4 60 1.58982 -0.474653 -0.432432 -0.596092 -0.615385 -0.771526 -0.555556 -0.705671 -0.681818 0 0.82993 10.2629 2.32853 9.40448 2.24119 -42.0833 -39.8599 0 99.7032 T0351TS664_4-scwrl 60 2.80832 -0.381668 -0.378378 -0.816677 -0.583333 -0.589526 -0.481481 -0.991548 -0.8125 0 0.841383 10.7769 2.37741 10.0274 2.30532 -42.5 -41.5231 0 99.8689 T0351TS710_5-scwrl 60 2.80832 -0.381668 -0.378378 -0.816677 -0.583333 -0.589526 -0.481481 -0.991548 -0.8125 0 0.841383 10.7769 2.37741 10.0274 2.30532 -42.5 -41.5231 0 99.8689 T0351TS004_5-scwrl 60 2.40332 -0.58808 -0.459459 -0.907629 -0.548387 -0.784438 -0.555556 -0.979514 -0.681818 0 0.859372 11.6522 2.45549 10.2782 2.33003 -35.8333 -36.529 0 100.164 T0351TS047_5-scwrl 60 2.40332 -0.58808 -0.459459 -0.907629 -0.548387 -0.784438 -0.555556 -0.979514 -0.681818 0 0.859372 11.6522 2.45549 10.2782 2.33003 -35.8333 -36.529 0 100.164 T0351TS556_2 60 2.50633 -0.533616 -0.567568 -0.771893 -0.636364 -0.964733 -0.740741 -0.888897 -0.869565 0 0.863697 13.1177 2.57396 12.2527 2.50574 -39.1667 -38.0592 0 100.663 T0351TS556_1-scwrl 60 2.59035 -0.573363 -0.567568 -0.836027 -0.583333 -0.964733 -0.740741 -0.98932 -0.833333 0 0.880735 13.0261 2.56696 12.2449 2.50511 -38.75 -37.7764 0 101.322 T0351TS024_3 60 1.64412 -0.277044 -0.351351 -0.861097 -0.565217 -0.349188 -0.37037 -0.997855 -0.833333 0 0.786298 11.03 2.40062 10.1293 2.31543 -41.25 -39.7302 0 101.521 T0351TS276_4-scwrl 60 1.58733 -0.474653 -0.432432 -0.586643 -0.571429 -0.771526 -0.555556 -0.705671 -0.681818 0 0.82993 10.2242 2.32476 9.40448 2.24119 -42.0833 -39.8599 0 102.241 T0351TS025_5-scwrl 60 1.61706 -0.446748 -0.378378 -0.778507 -0.518519 -0.566452 -0.444444 -0.941772 -0.705882 0 0.796838 10.7072 2.37091 9.35754 2.23618 -37.5 -36.9088 0 102.333 T0351TS024_5-scwrl 60 1.50106 -0.375316 -0.378378 -0.512321 -0.5 -0.577094 -0.481481 -0.991317 -0.764706 0 0.807379 9.02312 2.19979 7.81697 2.0563 -40.8333 -40.5228 0 102.355 T0351TS640_5-scwrl 57 4.1951 -0.306528 -0.351351 -0.827091 -0.619048 -0.355513 -0.37037 -0.927337 -0.769231 0 0.881053 8.22571 2.10726 7.19769 1.97376 -45 -43.7666 64 103.786 T0351TS005_1-scwrl 60 1.44261 -0.485704 -0.297297 -0.721721 -0.52381 -0.793156 -0.37037 -0.818783 -0.588235 0 0.861771 9.03097 2.20066 8.05779 2.08664 -40.8333 -40.1718 0 103.839 T0351TS062_4-scwrl 60 3.57234 -0.588091 -0.486486 -0.77907 -0.692308 -0.784461 -0.592593 -0.945453 -0.941176 0 0.898037 12.074 2.49106 11.474 2.44008 -38.3333 -36.9845 0 104.744 T0351TS018_4-scwrl 60 2.78207 -0.572271 -0.351351 -0.645925 -0.464286 -0.753496 -0.407407 -0.902933 -0.6875 0 0.837385 10.7329 2.37331 9.96618 2.2992 -43.3333 -41.5001 0 105.48 T0351TS139_3-scwrl 60 2.41403 -0.364032 -0.378378 -0.430698 -0.583333 -0.632806 -0.481481 -0.774327 -0.764706 0 0.847368 8.14192 2.09703 6.89155 1.9303 -40.4167 -40.4942 0 105.512 T0351TS125_1 60 1.13753 -0.438285 -0.405405 -0.787425 -0.625 -0.778142 -0.518519 -0.824812 -0.777778 0 0.882349 10.4873 2.35016 9.18262 2.21731 -38.3333 -38.565 0 106.548 T0351TS568_4-scwrl 60 2.50987 -0.477884 -0.459459 -0.85372 -0.586207 -0.777851 -0.592593 -0.915158 -0.695652 0 0.85194 12.385 2.51649 11.5678 2.44823 -39.1667 -37.3212 0 106.748 T0351TS728_5-scwrl 60 5.16529 -0.228228 -0.324324 -0.63464 -0.375 -0.446711 -0.444444 -0.665461 -0.48 0 0.8456 7.17121 1.97007 5.77284 1.75316 -42.5 -42.4412 0 107.251 T0351TS276_2-scwrl 60 1.83091 -0.481261 -0.459459 -0.844222 -0.53125 -0.784461 -0.592593 -0.983808 -0.64 0 0.875699 11.0644 2.40373 10.2403 2.32633 -38.3333 -37.359 0 107.55 T0351TS664_3-scwrl 60 2.79456 -0.385379 -0.405405 -0.64492 -0.555556 -0.59679 -0.518519 -0.911185 -0.823529 0 0.839152 10.7299 2.37304 10.0355 2.30613 -42.5 -41.7569 0 107.751 T0351TS710_3-scwrl 60 2.79456 -0.385379 -0.405405 -0.64492 -0.555556 -0.59679 -0.518519 -0.911185 -0.823529 0 0.839152 10.7299 2.37304 10.0355 2.30613 -42.5 -41.7569 0 107.751 T0351TS139_3 60 2.41403 -0.364032 -0.378378 -0.389478 -0.56 -0.632806 -0.481481 -0.774327 -0.764706 0 0.847368 8.07602 2.0889 6.89155 1.9303 -40.4167 -40.4942 0 108.455 T0351TS105_1-scwrl 60 2.56738 -0.361356 -0.351351 -0.830285 -0.764706 -0.54977 -0.444444 -1 -0.923077 0 0.869409 11.144 2.4109 9.97929 2.30051 -37.5 -36.3509 0 108.87 T0351TS024_2 60 1.73718 -0.460729 -0.378378 -0.377143 -0.411765 -0.744274 -0.481481 -0.885074 -0.684211 0 0.799484 9.58179 2.25986 8.25912 2.11132 -42.0833 -41.5863 0 109.311 T0351TS297_1-scwrl 60 2.95505 -0.361482 -0.324324 -0.422434 -0.375 -0.550017 -0.407407 -0.597621 -0.55 0 0.912256 7.04313 1.95205 5.54074 1.71213 -50 -47.5132 0 109.411 T0351TS568_4 60 2.5176 -0.477884 -0.459459 -0.836447 -0.548387 -0.777851 -0.592593 -0.915158 -0.695652 0 0.85194 12.3829 2.51632 11.5678 2.44823 -39.1667 -37.3212 0 109.497 T0351TS034_4-scwrl 60 1.29198 -0.453458 -0.432432 -0.562138 -0.470588 -0.730042 -0.555556 -0.724311 -0.681818 0 0.887729 9.54301 2.25581 7.93075 2.07075 -43.75 -42.4333 0 109.59 T0351TS034_4 60 1.29198 -0.453458 -0.432432 -0.562138 -0.470588 -0.730042 -0.555556 -0.724311 -0.681818 0 0.887729 9.54496 2.25601 7.93075 2.07075 -43.75 -42.4333 0 109.597 T0351TS027_4-scwrl 60 3.39363 -0.475751 -0.405405 -0.917739 -0.789474 -0.773676 -0.518519 -0.996875 -0.875 0 0.867899 12.3712 2.51537 11.4698 2.43972 -39.1667 -38.786 69 109.598 T0351TS125_4 60 1.58468 -0.367871 -0.378378 -0.552951 -0.482759 -0.710985 -0.481481 -0.999429 -0.928571 0 0.840308 9.83798 2.28625 8.78526 2.17308 -42.5 -40.4389 0 110.031 T0351TS139_2 60 2.14458 -0.226182 -0.216216 -0.651535 -0.421053 -0.285193 -0.259259 -0.703525 -0.538462 0 0.801724 8.59991 2.15175 7.31391 1.98978 -46.6667 -45.0086 0 110.06 T0351TS139_2-scwrl 60 2.14458 -0.226182 -0.216216 -0.651535 -0.421053 -0.285193 -0.259259 -0.703525 -0.538462 0 0.801724 8.59991 2.15175 7.31391 1.98978 -46.6667 -45.0086 0 110.06 T0351TS010_1-scwrl 60 3.96657 -0.481261 -0.459459 -0.698929 -0.459459 -0.784461 -0.592593 -0.689128 -0.5 0 0.878819 9.84137 2.2866 8.71575 2.16513 -39.5833 -40.4118 0 110.136 T0351TS113_4 60 2.42027 -0.495724 -0.459459 -0.772752 -0.607143 -0.784438 -0.555556 -0.773719 -0.714286 0 0.851098 11.7978 2.46792 10.5818 2.35914 -35.8333 -36.2217 0 110.282 T0351TS276_3 60 1.62899 -0.474653 -0.432432 -0.584313 -0.571429 -0.771526 -0.555556 -0.730721 -0.681818 0 0.849033 10.4638 2.34792 9.68164 2.27023 -40 -38.9024 0 110.651 T0351TS010_1 60 3.95273 -0.521988 -0.486486 -0.646596 -0.428571 -0.784461 -0.592593 -0.689128 -0.5 0 0.878819 9.79518 2.28189 8.71575 2.16513 -39.5833 -40.4118 0 110.745 T0351TS601_1 60 2.61321 -0.265486 -0.324324 -0.845974 -0.666667 -0.362123 -0.407407 -0.997886 -0.916667 0 0.847049 11.1108 2.40792 10.1606 2.31852 -40 -39.3478 0 111.931 T0351TS020_1-scwrl 60 6.84982 -0.535499 -0.540541 -0.710138 -0.526316 -0.810906 -0.666667 -0.794484 -0.666667 0 0.838177 11.8385 2.47135 11.4632 2.43914 -42.0833 -41.5499 69 112.462 T0351TS276_1-scwrl 60 1.7972 -0.474653 -0.432432 -0.520123 -0.592593 -0.771526 -0.555556 -0.669829 -0.681818 0 0.843882 10.4491 2.34651 9.61317 2.26313 -40.4167 -38.0639 0 112.541 T0351TS087_3-scwrl 60 2.58116 -0.47093 -0.378378 -0.807728 -0.56 -0.764239 -0.481481 -0.969972 -0.619048 0 0.892489 10.1694 2.31939 8.95744 2.19248 -36.25 -36.7806 0 113.221 T0351TS091_3 60 2.18048 -0.565977 -0.513514 -0.812045 -0.527778 -0.774523 -0.592593 -0.830138 -0.666667 0 0.884132 10.9566 2.39394 10.047 2.30727 -34.1667 -34.6813 10 113.379 T0351TS091_3-scwrl 60 2.18048 -0.565977 -0.513514 -0.812045 -0.527778 -0.774523 -0.592593 -0.830138 -0.666667 0 0.884132 10.9566 2.39394 10.047 2.30727 -34.1667 -34.6813 10 113.379 T0351TS092_3 60 2.18048 -0.565977 -0.513514 -0.812045 -0.527778 -0.774523 -0.592593 -0.830138 -0.666667 0 0.884132 10.9566 2.39394 10.047 2.30727 -34.1667 -34.6813 10 113.379 T0351TS092_3-scwrl 60 2.18048 -0.565977 -0.513514 -0.812045 -0.527778 -0.774523 -0.592593 -0.830138 -0.666667 0 0.884132 10.9566 2.39394 10.047 2.30727 -34.1667 -34.6813 10 113.379 T0351TS728_2 60 2.18048 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