# 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 0.86652 -0.911504 -0.72549 -1 -1 -0.999956 -0.964286 -1 -1 1 0 0 -7 0 -7 -100 -100 463 -773.892 T0351TS125_3-scwrl 60 0.686669 -0.529753 -0.294118 -0.829639 -0.535714 -0.770911 -0.464286 -0.959231 -0.764706 0 0.803011 6.93554 1.93666 5.82371 1.76194 -53.3333 -50.9628 0 37.8947 T0351TS125_3 60 0.672081 -0.359024 -0.254902 -0.838844 -0.52 -0.770911 -0.464286 -0.959231 -0.764706 0 0.803011 6.86429 1.92633 5.82371 1.76194 -53.3333 -50.9628 0 48.3559 T0351TS024_4-scwrl 60 1.0658 -0.240711 -0.254902 -0.871757 -0.481481 -0.359357 -0.428571 -0.901619 -0.571429 0 0.765153 7.14231 1.96604 5.73197 1.74606 -50.4167 -49.234 0 59.5206 T0351TS024_4 60 1.07027 -0.174938 -0.27451 -0.776388 -0.4375 -0.359357 -0.428571 -0.901619 -0.571429 0 0.765153 7.22459 1.97749 5.73197 1.74606 -50.4167 -49.234 0 69.1972 T0351TS020_3-scwrl 60 2.30431 -0.45438 -0.392157 -0.770132 -0.571429 -0.818157 -0.678571 -0.80256 -0.678571 0 0.79754 7.98052 2.077 7.06407 1.95502 -46.6667 -45.3924 69 73.4112 T0351TS020_3 60 2.30471 -0.45438 -0.392157 -0.733097 -0.512821 -0.818157 -0.678571 -0.80256 -0.678571 0 0.79754 8.01694 2.08156 7.06407 1.95502 -46.6667 -45.3924 60 76.5527 T0351TS035_4-scwrl 60 1.89517 -0.347892 -0.27451 -0.383497 -0.35 -0.5895 -0.464286 -0.436081 -0.40625 0 0.753995 6.51465 1.87405 5.82408 1.762 -52.9167 -52.9125 10 78.6657 T0351TS443_3 60 2.23944 -0.399324 -0.27451 -0.776198 -0.56 -0.490848 -0.428571 -0.832452 -0.631579 0 0.855626 8.15481 2.09861 6.72299 1.90553 -45 -43.3955 0 89.0109 T0351TS443_3-scwrl 60 2.23944 -0.399324 -0.27451 -0.776198 -0.56 -0.490848 -0.428571 -0.832452 -0.631579 0 0.855626 8.15481 2.09861 6.72299 1.90553 -45 -43.3955 0 89.0109 T0351TS137_1 60 1.86679 -0.395806 -0.313725 -0.579938 -0.666667 -0.692383 -0.535714 -0.704896 -0.75 0 0.846567 8.23756 2.1087 7.24151 1.97983 -45 -43.765 0 89.1114 T0351TS139_1 60 1.86679 -0.395806 -0.313725 -0.579938 -0.666667 -0.692383 -0.535714 -0.704896 -0.75 0 0.846567 8.23756 2.1087 7.24151 1.97983 -45 -43.765 0 89.1114 T0351TS137_1-scwrl 60 1.86679 -0.395806 -0.313725 -0.579938 -0.666667 -0.692383 -0.535714 -0.704896 -0.75 0 0.846567 8.26689 2.11226 7.24151 1.97983 -45 -43.765 0 89.2358 T0351TS139_1-scwrl 60 1.86679 -0.395806 -0.313725 -0.579938 -0.666667 -0.692383 -0.535714 -0.704896 -0.75 0 0.846567 8.26689 2.11226 7.24151 1.97983 -45 -43.765 0 89.2358 T0351TS125_2-scwrl 60 0.84668 -0.445306 -0.352941 -0.750725 -0.545455 -0.798673 -0.607143 -0.780907 -0.68 0 0.833821 10.1043 2.31296 8.88926 2.18484 -43.3333 -42.9673 0 93.574 T0351TS046_1-scwrl 60 2.2004 -0.527922 -0.294118 -0.885807 -0.46875 -0.766978 -0.464286 -0.970804 -0.764706 0 0.827171 10.7208 2.37218 10.0154 2.30412 -43.3333 -41.6646 0 94.0888 T0351TS047_3-scwrl 60 2.2004 -0.527922 -0.294118 -0.885807 -0.46875 -0.766978 -0.464286 -0.970804 -0.764706 0 0.827171 10.7208 2.37218 10.0154 2.30412 -43.3333 -41.6646 0 94.0888 T0351TS125_2 60 0.85041 -0.371954 -0.333333 -0.729787 -0.515152 -0.798673 -0.607143 -0.780907 -0.68 0 0.833821 10.1099 2.31352 8.88926 2.18484 -43.3333 -42.9673 0 100.803 T0351TS035_1-scwrl 60 1.90892 -0.57317 -0.372549 -0.560102 -0.542857 -0.784426 -0.571429 -0.69946 -0.615385 0 0.802021 10.0355 2.30613 9.43478 2.2444 -40.4167 -39.3483 10 101.545 T0351TS276_5 60 1.64071 -0.438671 -0.333333 -0.917278 -0.62963 -0.784426 -0.571429 -0.988473 -0.666667 0 0.857659 10.9606 2.39431 10.3081 2.33293 -39.1667 -38.0901 0 102.008 T0351TS024_3-scwrl 60 1.5355 -0.235968 -0.215686 -0.907794 -0.6875 -0.349173 -0.357143 -0.997855 -0.833333 0 0.786298 11.1553 2.41191 10.1293 2.31543 -41.25 -39.7302 0 102.437 T0351TS556_4-scwrl 60 2.12145 -0.559343 -0.411765 -0.783774 -0.636364 -0.963826 -0.678571 -0.98169 -0.791667 0 0.853074 12.9436 2.5606 12.2064 2.50196 -39.5833 -39.0182 0 102.973 T0351TS276_5-scwrl 60 1.63611 -0.451865 -0.352941 -0.870513 -0.6 -0.784426 -0.571429 -0.988473 -0.666667 0 0.857659 10.9269 2.39123 10.3081 2.33293 -39.1667 -38.0901 0 104.08 T0351TS024_5 60 1.18972 -0.342102 -0.27451 -0.578063 -0.538462 -0.577069 -0.464286 -0.991317 -0.764706 0 0.807379 9.00471 2.19775 7.81697 2.0563 -40.8333 -40.5228 0 104.099 T0351TS568_5-scwrl 60 2.11442 -0.545848 -0.333333 -0.866267 -0.653846 -0.77714 -0.5 -0.981834 -0.777778 0 0.85886 11.6128 2.45211 10.3306 2.33511 -36.25 -36.5363 0 104.531 T0351TS556_4 60 2.12417 -0.52222 -0.392157 -0.838518 -0.606061 -0.963826 -0.678571 -0.98169 -0.791667 0 0.853074 12.9981 2.5648 12.2064 2.50196 -39.5833 -39.0182 0 104.735 T0351TS125_4-scwrl 60 1.55614 -0.331102 -0.254902 -0.727364 -0.565217 -0.710954 -0.464286 -0.999429 -0.928571 0 0.840308 9.82256 2.28468 8.78526 2.17308 -42.5 -40.4389 0 105.317 T0351TS556_1 60 2.11012 -0.522623 -0.411765 -0.875012 -0.677419 -0.96469 -0.714286 -0.98932 -0.833333 0 0.880735 13.0529 2.56901 12.2449 2.50511 -38.75 -37.7764 0 105.332 T0351TS556_3-scwrl 60 2.01412 -0.559343 -0.411765 -0.747266 -0.7 -0.963826 -0.678571 -0.918477 -0.791667 0 0.864897 13.1149 2.57375 12.2886 2.50867 -39.5833 -38.5375 0 105.756 T0351TS046_1 60 2.20857 -0.527922 -0.294118 -0.656376 -0.454545 -0.766978 -0.464286 -0.970804 -0.764706 0 0.827171 10.7882 2.37845 10.0154 2.30412 -43.3333 -41.6646 0 106.49 T0351TS047_3 60 2.20857 -0.527922 -0.294118 -0.656376 -0.454545 -0.766978 -0.464286 -0.970804 -0.764706 0 0.827171 10.7882 2.37845 10.0154 2.30412 -43.3333 -41.6646 0 106.49 T0351TS664_4-scwrl 60 2.18981 -0.347892 -0.27451 -0.816677 -0.583333 -0.5895 -0.464286 -0.991548 -0.8125 0 0.841383 10.7769 2.37741 10.0274 2.30532 -42.5 -41.5231 0 106.923 T0351TS710_5-scwrl 60 2.18981 -0.347892 -0.27451 -0.816677 -0.583333 -0.5895 -0.464286 -0.991548 -0.8125 0 0.841383 10.7769 2.37741 10.0274 2.30532 -42.5 -41.5231 0 106.923 T0351TS024_2-scwrl 60 1.37201 -0.419957 -0.27451 -0.503041 -0.482759 -0.744241 -0.464286 -0.885074 -0.684211 0 0.799484 9.61426 2.26325 8.25912 2.11132 -42.0833 -41.5863 0 106.989 T0351TS568_5 60 2.13733 -0.532654 -0.313725 -0.93015 -0.571429 -0.77714 -0.5 -0.981834 -0.777778 0 0.85886 11.5989 2.45091 10.3306 2.33511 -36.25 -36.5363 0 107.055 T0351TS024_3 60 1.54502 -0.252527 -0.254902 -0.861097 -0.565217 -0.349173 -0.357143 -0.997855 -0.833333 0 0.786298 11.03 2.40062 10.1293 2.31543 -41.25 -39.7302 0 107.702 T0351TS276_4 60 1.49387 -0.432648 -0.313725 -0.596092 -0.615385 -0.771492 -0.535714 -0.705671 -0.681818 0 0.82993 10.2629 2.32853 9.40448 2.24119 -42.0833 -39.8599 0 107.938 T0351TS556_2-scwrl 60 2.07673 -0.522623 -0.411765 -0.758139 -0.677419 -0.96469 -0.714286 -0.888897 -0.869565 0 0.863697 13.1925 2.57965 12.2527 2.50574 -39.1667 -38.0592 0 108.102 T0351TS004_5 60 2.11237 -0.536037 -0.333333 -0.918071 -0.548387 -0.784403 -0.535714 -0.979514 -0.681818 0 0.859372 11.5565 2.44725 10.2782 2.33003 -35.8333 -36.529 0 108.461 T0351TS047_5 60 2.11237 -0.536037 -0.333333 -0.918071 -0.548387 -0.784403 -0.535714 -0.979514 -0.681818 0 0.859372 11.5565 2.44725 10.2782 2.33003 -35.8333 -36.529 0 108.461 T0351TS004_5-scwrl 60 2.10329 -0.536037 -0.333333 -0.907629 -0.548387 -0.784403 -0.535714 -0.979514 -0.681818 0 0.859372 11.6522 2.45549 10.2782 2.33003 -35.8333 -36.529 0 109.271 T0351TS047_5-scwrl 60 2.10329 -0.536037 -0.333333 -0.907629 -0.548387 -0.784403 -0.535714 -0.979514 -0.681818 0 0.859372 11.6522 2.45549 10.2782 2.33003 -35.8333 -36.529 0 109.271 T0351TS024_5-scwrl 60 1.18708 -0.342102 -0.27451 -0.512321 -0.5 -0.577069 -0.464286 -0.991317 -0.764706 0 0.807379 9.02312 2.19979 7.81697 2.0563 -40.8333 -40.5228 0 109.381 T0351TS025_5-scwrl 60 1.08061 -0.407213 -0.27451 -0.778507 -0.518519 -0.566427 -0.428571 -0.941772 -0.705882 0 0.796838 10.7072 2.37091 9.35754 2.23618 -37.5 -36.9088 0 109.662 T0351TS005_1-scwrl 60 1.3563 -0.442721 -0.215686 -0.721721 -0.52381 -0.793121 -0.357143 -0.818783 -0.588235 0 0.861771 9.03097 2.20066 8.05779 2.08664 -40.8333 -40.1718 0 110.202 T0351TS276_4-scwrl 60 1.49111 -0.432648 -0.313725 -0.586643 -0.571429 -0.771492 -0.535714 -0.705671 -0.681818 0 0.82993 10.2242 2.32476 9.40448 2.24119 -42.0833 -39.8599 0 110.476 T0351TS556_2 60 2.07843 -0.486393 -0.411765 -0.771893 -0.636364 -0.96469 -0.714286 -0.888897 -0.869565 0 0.863697 13.1177 2.57396 12.2527 2.50574 -39.1667 -38.0592 0 111.079 T0351TS640_5 58 3.46853 -0.276036 -0.235294 -0.900353 -0.631579 -0.355498 -0.357143 -0.927337 -0.769231 1 0.88076 8.18245 2.10199 7.1466 1.96664 -45.4167 -44.5443 46 111.705 T0351TS556_1-scwrl 60 2.11073 -0.522623 -0.411765 -0.836027 -0.583333 -0.96469 -0.714286 -0.98932 -0.833333 0 0.880735 13.0261 2.56696 12.2449 2.50511 -38.75 -37.7764 0 111.914 T0351TS139_3-scwrl 60 2.23002 -0.331817 -0.27451 -0.430698 -0.583333 -0.632779 -0.464286 -0.774327 -0.764706 0 0.847368 8.14192 2.09703 6.89155 1.9303 -40.4167 -40.4942 0 112.489 T0351TS728_5-scwrl 60 3.5215 -0.208031 -0.235294 -0.63464 -0.375 -0.446692 -0.428571 -0.665461 -0.48 0 0.8456 7.17121 1.97007 5.77284 1.75316 -42.5 -42.4412 0 112.871 T0351TS018_4-scwrl 60 2.18531 -0.521627 -0.254902 -0.645925 -0.464286 -0.753463 -0.392857 -0.902933 -0.6875 0 0.837385 10.7329 2.37331 9.96618 2.2992 -43.3333 -41.5001 0 112.981 T0351TS139_2 60 1.97516 -0.206165 -0.156863 -0.651535 -0.421053 -0.28518 -0.25 -0.703525 -0.538462 0 0.801724 8.59991 2.15175 7.31391 1.98978 -46.6667 -45.0086 0 114.122 T0351TS139_2-scwrl 60 1.97516 -0.206165 -0.156863 -0.651535 -0.421053 -0.28518 -0.25 -0.703525 -0.538462 0 0.801724 8.59991 2.15175 7.31391 1.98978 -46.6667 -45.0086 0 114.122 T0351TS062_4-scwrl 60 2.88185 -0.536048 -0.352941 -0.77907 -0.692308 -0.784426 -0.571429 -0.945453 -0.941176 0 0.898037 12.074 2.49106 11.474 2.44008 -38.3333 -36.9845 0 114.236 T0351TS125_1 60 1.16588 -0.399499 -0.294118 -0.787425 -0.625 -0.778108 -0.5 -0.824812 -0.777778 0 0.882349 10.4873 2.35016 9.18262 2.21731 -38.3333 -38.565 0 114.237 T0351TS664_3-scwrl 60 2.18318 -0.351274 -0.294118 -0.64492 -0.555556 -0.596764 -0.5 -0.911185 -0.823529 0 0.839152 10.7299 2.37304 10.0355 2.30613 -42.5 -41.7569 0 115.206 T0351TS710_3-scwrl 60 2.18318 -0.351274 -0.294118 -0.64492 -0.555556 -0.596764 -0.5 -0.911185 -0.823529 0 0.839152 10.7299 2.37304 10.0355 2.30613 -42.5 -41.7569 0 115.206 T0351TS568_4-scwrl 60 2.07888 -0.435593 -0.333333 -0.85372 -0.586207 -0.777817 -0.571429 -0.915158 -0.695652 0 0.85194 12.385 2.51649 11.5678 2.44823 -39.1667 -37.3212 0 115.381 T0351TS139_3 60 2.23002 -0.331817 -0.27451 -0.389478 -0.56 -0.632779 -0.464286 -0.774327 -0.764706 0 0.847368 8.07602 2.0889 6.89155 1.9303 -40.4167 -40.4942 0 115.432 T0351TS105_1-scwrl 60 2.11635 -0.329377 -0.254902 -0.830285 -0.764706 -0.549746 -0.428571 -1 -0.923077 0 0.869409 11.144 2.4109 9.97929 2.30051 -37.5 -36.3509 0 115.45 T0351TS297_1-scwrl 60 2.26771 -0.329492 -0.235294 -0.422434 -0.375 -0.549993 -0.392857 -0.597621 -0.55 0 0.912256 7.04313 1.95205 5.54074 1.71213 -50 -47.5132 0 115.608 T0351TS276_2-scwrl 60 1.59519 -0.438671 -0.333333 -0.844222 -0.53125 -0.784426 -0.571429 -0.983808 -0.64 0 0.875699 11.0644 2.40373 10.2403 2.32633 -38.3333 -37.359 0 116.198 T0351TS024_2 60 1.38246 -0.419957 -0.27451 -0.377143 -0.411765 -0.744241 -0.464286 -0.885074 -0.684211 0 0.799484 9.58179 2.25986 8.25912 2.11132 -42.0833 -41.5863 0 116.715 T0351TS125_4 60 1.54721 -0.335316 -0.27451 -0.552951 -0.482759 -0.710954 -0.464286 -0.999429 -0.928571 0 0.840308 9.83798 2.28625 8.78526 2.17308 -42.5 -40.4389 0 117.024 T0351TS027_4-scwrl 60 2.88487 -0.433649 -0.294118 -0.917739 -0.789474 -0.773642 -0.5 -0.996875 -0.875 0 0.867899 12.3712 2.51537 11.4698 2.43972 -39.1667 -38.786 69 117.453 T0351TS601_1 60 2.52882 -0.241991 -0.235294 -0.845974 -0.666667 -0.362107 -0.392857 -0.997886 -0.916667 0 0.847049 11.1108 2.40792 10.1606 2.31852 -40 -39.3478 0 117.703 T0351TS034_4-scwrl 60 1.41461 -0.413329 -0.313725 -0.562138 -0.470588 -0.73001 -0.535714 -0.724311 -0.681818 0 0.887729 9.54301 2.25581 7.93075 2.07075 -43.75 -42.4333 0 117.731 T0351TS034_4 60 1.41461 -0.413329 -0.313725 -0.562138 -0.470588 -0.73001 -0.535714 -0.724311 -0.681818 0 0.887729 9.54496 2.25601 7.93075 2.07075 -43.75 -42.4333 0 117.738 T0351TS568_4 60 2.08368 -0.435593 -0.333333 -0.836447 -0.548387 -0.777817 -0.571429 -0.915158 -0.695652 0 0.85194 12.3829 2.51632 11.5678 2.44823 -39.1667 -37.3212 0 118.129 T0351TS010_1-scwrl 60 3.47834 -0.438671 -0.333333 -0.698929 -0.459459 -0.784426 -0.571429 -0.689128 -0.5 0 0.878819 9.84137 2.2866 8.71575 2.16513 -39.5833 -40.4118 0 118.784 T0351TS276_3 60 1.49867 -0.432648 -0.313725 -0.584313 -0.571429 -0.771492 -0.535714 -0.730721 -0.681818 0 0.849033 10.4638 2.34792 9.68164 2.27023 -40 -38.9024 0 118.885 T0351TS113_4 60 2.16429 -0.451854 -0.333333 -0.772752 -0.607143 -0.784403 -0.535714 -0.773719 -0.714286 0 0.851098 11.7978 2.46792 10.5818 2.35914 -35.8333 -36.2217 0 118.98 T0351TS010_1 60 3.47651 -0.475794 -0.352941 -0.646596 -0.428571 -0.784426 -0.571429 -0.689128 -0.5 0 0.878819 9.79518 2.28189 8.71575 2.16513 -39.5833 -40.4118 0 119.944 T0351TS245_1 13 3.3113 -0.0980139 -0.156863 -1 -1 -0.210459 -0.285714 -1 -1 0 0.97701 0.635179 -0.453848 0.484792 -0.724035 -21.6667 -21.3873 715 120.037 T0351TS640_5-scwrl 57 3.47106 -0.279402 -0.254902 -0.827091 -0.619048 -0.355498 -0.357143 -0.927337 -0.769231 1 0.881053 8.22571 2.10726 7.19769 1.97376 -45 -43.7666 64 120.097 T0351TS087_3-scwrl 60 2.04514 -0.429254 -0.27451 -0.807728 -0.56 -0.764206 -0.464286 -0.969972 -0.619048 0 0.892489 10.1694 2.31939 8.95744 2.19248 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1.382 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 574 793.466 T0351TS268_5_2 0 1.0461 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 574 793.466 T0351TS268_2_2-scwrl 0 2.17784 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 579 794.466 T0351TS268_3_2-scwrl 0 5.23373 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 579 794.466 T0351TS268_4_2-scwrl 0 1.43229 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 579 794.466 T0351TS268_5_2-scwrl 0 0.816665 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 579 794.466 T0351TS268_1_2 0 0.995567 -0 -0 -1 -1 -0 -0 -1 -1 1 1 9999 9.21024 9999 9.21024 0 0 574 803.466 T0351TS268_1_2-scwrl 0 0.9096 -0 -0 -1 -1 -0 -0 -1 -1 1 1 9999 9.21024 9999 9.21024 0 0 579 804.466 T0351TS383_2-scwrl 0 7.76913 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 636 805.866 T0351AL243_2-scwrl 0 7.1528 -0 -0 -1 -1 -0 -0 -1 -1 0 1 9999 9.21024 9999 9.21024 0 0 665 811.666 T0351TS304_1 0 2.9011 -0 -0 -1 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