# cost function cost = # ( 10 * 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 cost 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 10N 2hfqA 85 5.03643 50.3643 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -7 2.5254e-11 -7 -100 -100 1 -894.8 T0353TS614_4 85 2.51415 25.1415 -0.506063 -0.515625 -0.856097 -0.673469 -0.844169 -0.731707 -0.877326 -0.789474 0 0.740292 10.1206 2.31458 9.75218 2.27749 -48.8235 -45.5539 0 43.0265 T0353TS614_4-scwrl 85 2.49837 24.9837 -0.503346 -0.5 -0.821448 -0.680851 -0.844169 -0.731707 -0.877326 -0.789474 0 0.740292 10.1302 2.31552 9.75218 2.27749 -48.8235 -45.5539 0 45.3399 T0353TS025_2 85 1.0224 10.224 -0.498115 -0.328125 -0.813427 -0.552632 -0.695453 -0.439024 -0.923052 -0.75 0 0.746982 8.2114 2.10552 7.54414 2.02077 -49.4118 -48.5971 0 48.0137 T0353TS025_2-scwrl 85 1.0224 10.224 -0.498115 -0.328125 -0.813427 -0.552632 -0.695453 -0.439024 -0.923052 -0.75 0 0.746982 8.2114 2.10552 7.54414 2.02077 -49.4118 -48.5971 0 48.0137 T0353TS024_2 85 1.34352 13.4352 -0.450468 -0.328125 -0.978345 -0.538462 -0.754732 -0.487805 -0.9949 -0.625 0 0.785078 8.02324 2.08234 7.3935 2.0006 -50 -47.4497 0 49.0717 T0353TS443_3 85 2.71356 27.1356 -0.465982 -0.421875 -0.797764 -0.5625 -0.761609 -0.609756 -0.915393 -0.641026 0 0.728514 8.69487 2.16273 8.20725 2.10502 -45.5882 -43.237 0 54.0399 T0353TS443_3-scwrl 85 2.71356 27.1356 -0.465982 -0.421875 -0.797764 -0.5625 -0.761609 -0.609756 -0.915393 -0.641026 0 0.728514 8.69487 2.16273 8.20725 2.10502 -45.5882 -43.237 0 54.0399 T0353TS024_2-scwrl 85 1.33341 13.3341 -0.462677 -0.34375 -0.888316 -0.468085 -0.754732 -0.487805 -0.9949 -0.625 0 0.785078 8.13626 2.09633 7.3935 2.0006 -50 -47.4497 0 56.1899 T0353TS004_4-scwrl 85 3.0818 30.818 -0.470012 -0.484375 -0.659466 -0.574074 -0.818735 -0.707317 -0.70693 -0.659091 0 0.733206 9.57682 2.25935 9.25947 2.22565 -48.2353 -46.282 0 59.6533 T0353TS664_5-scwrl 85 3.0915 30.915 -0.482563 -0.484375 -0.63936 -0.607843 -0.850567 -0.731707 -0.651643 -0.666667 0 0.741812 9.5719 2.25883 9.26846 2.22662 -48.8235 -45.7258 0 59.9577 T0353TS034_4 85 3.69674 36.9674 -0.516576 -0.515625 -0.789064 -0.673469 -0.853004 -0.756098 -0.887516 -0.756098 0 0.779499 11.069 2.40415 10.8759 2.38655 -46.4706 -43.6397 0 64.2674 T0353TS034_4-scwrl 85 3.69674 36.9674 -0.516576 -0.515625 -0.789064 -0.673469 -0.853004 -0.756098 -0.887516 -0.756098 0 0.779499 11.077 2.40487 10.8759 2.38655 -46.4706 -43.6397 0 64.2926 T0353TS664_5 85 3.10199 31.0199 -0.482563 -0.484375 -0.602074 -0.553571 -0.850567 -0.731707 -0.651643 -0.666667 0 0.741812 9.61016 2.26282 9.26846 2.22662 -48.8235 -45.7258 0 64.6752 T0353TS004_4 85 3.0824 30.824 -0.453235 -0.453125 -0.625082 -0.54717 -0.818735 -0.707317 -0.70693 -0.659091 0 0.733206 9.57488 2.25914 9.25947 2.22565 -48.2353 -46.282 0 65.112 T0353TS025_1-scwrl 85 1.40984 14.0984 -0.450993 -0.34375 -0.878931 -0.536585 -0.754773 -0.512195 -0.973203 -0.677419 0 0.803076 9.03373 2.20097 8.52535 2.14304 -49.4118 -47.4151 0 65.4245 T0353TS024_1 85 1.26143 12.6143 -0.409944 -0.34375 -0.886235 -0.44898 -0.676186 -0.463415 -0.980384 -0.575758 0 0.798472 8.67038 2.15991 8.09752 2.09156 -51.4706 -48.7537 0 66.4108 T0353TS025_1 85 1.40984 14.0984 -0.450993 -0.34375 -0.878791 -0.511628 -0.754773 -0.512195 -0.973203 -0.677419 0 0.803076 9.13113 2.21169 8.52535 2.14304 -49.4118 -47.4151 0 67.0547 T0353TS024_1-scwrl 85 1.23626 12.3626 -0.419196 -0.328125 -0.909833 -0.403846 -0.676186 -0.463415 -0.980384 -0.575758 0 0.798472 8.71421 2.16496 8.09752 2.09156 -51.4706 -48.7537 0 67.9828 T0353TS024_5-scwrl 85 2.82751 28.2751 -0.412583 -0.34375 -0.896884 -0.5 -0.676227 -0.487805 -0.9937 -0.666667 0 0.761277 9.03127 2.20069 8.16857 2.10029 -44.1176 -42.977 0 69.2891 T0353TS651_1-scwrl 85 1.4376 14.376 -0.483657 -0.359375 -0.726738 -0.522727 -0.754773 -0.512195 -0.916071 -0.677419 0 0.801321 9.07854 2.20591 8.52863 2.14343 -49.4118 -47.3535 0 71.7792 T0353TS698_1-scwrl 85 1.4376 14.376 -0.483657 -0.359375 -0.726738 -0.522727 -0.754773 -0.512195 -0.916071 -0.677419 0 0.801321 9.07854 2.20591 8.52863 2.14343 -49.4118 -47.3535 0 71.7792 T0353TS020_2-scwrl 85 1.47831 14.7831 -0.53342 -0.5625 -0.704008 -0.537313 -0.771477 -0.756098 -0.777617 -0.62 0 0.764828 10.0026 2.30285 9.52352 2.25376 -42.0588 -40.9477 0 72.0578 T0353TS020_1-scwrl 85 1.41362 14.1362 -0.579139 -0.59375 -0.662146 -0.575758 -0.827232 -0.780488 -0.729218 -0.615385 0 0.783181 10.1051 2.31304 9.60122 2.26189 -41.7647 -40.7099 0 72.9118 T0353TS651_1 85 1.45321 14.5321 -0.462838 -0.375 -0.713117 -0.510638 -0.754773 -0.512195 -0.916071 -0.677419 0 0.801321 9.03782 2.20142 8.52863 2.14343 -49.4118 -47.3535 0 73.1671 T0353TS698_1 85 1.45321 14.5321 -0.462838 -0.375 -0.713117 -0.510638 -0.754773 -0.512195 -0.916071 -0.677419 0 0.801321 9.03782 2.20142 8.52863 2.14343 -49.4118 -47.3535 0 73.1671 T0353TS025_5-scwrl 85 3.28221 32.8221 -0.451673 -0.375 -0.808974 -0.631579 -0.746841 -0.536585 -0.999259 -0.846154 0 0.805142 9.4887 2.2501 8.49616 2.13961 -43.5294 -41.7078 0 74.0835 T0353TS025_5 85 3.28221 32.8221 -0.451673 -0.375 -0.808923 -0.615385 -0.746841 -0.536585 -0.999259 -0.846154 0 0.805142 9.49376 2.25063 8.49616 2.13961 -43.5294 -41.7078 0 74.9144 T0353TS024_5 85 2.845 28.45 -0.407529 -0.34375 -0.782426 -0.511628 -0.676227 -0.487805 -0.9937 -0.666667 0 0.761277 9.10887 2.20925 8.16857 2.10029 -44.1176 -42.977 0 74.9828 T0353TS338_5-scwrl 85 2.83382 28.3382 -0.523913 -0.484375 -0.867796 -0.645833 -0.881322 -0.707317 -0.899764 -0.674419 0 0.847979 10.2014 2.32253 9.51026 2.25237 -42.9412 -41.5283 0 76.2618 T0353TS020_1 85 1.4152 14.152 -0.564284 -0.578125 -0.642449 -0.552239 -0.827232 -0.780488 -0.729218 -0.615385 0 0.783181 10.0786 2.31042 9.60122 2.26189 -41.7647 -40.7099 0 76.5048 T0353TS568_1 85 1.44748 14.4748 -0.4627 -0.359375 -0.698836 -0.522727 -0.754773 -0.512195 -0.822732 -0.7 0 0.807248 9.15892 2.21473 8.55037 2.14597 -49.1176 -47.0767 0 77.071 T0353TS710_4 85 1.44748 14.4748 -0.4627 -0.359375 -0.698836 -0.522727 -0.754773 -0.512195 -0.822732 -0.7 0 0.807248 9.15892 2.21473 8.55037 2.14597 -49.1176 -47.0767 0 77.071 T0353TS125_2-scwrl 85 2.28479 22.8479 -0.347606 -0.28125 -0.734206 -0.529412 -0.627674 -0.414634 -0.831112 -0.607143 0 0.729459 8.7442 2.16839 8.31744 2.11835 -44.4118 -43.5558 0 77.9393 T0353TS338_5 85 2.83991 28.3991 -0.504659 -0.484375 -0.85244 -0.632653 -0.881322 -0.707317 -0.899764 -0.674419 0 0.847979 10.1674 2.31919 9.51026 2.25237 -42.9412 -41.5283 0 78.5345 T0353TS564_1-scwrl 85 2.10005 21.0005 -0.526333 -0.515625 -0.534339 -0.568966 -0.860563 -0.731707 -0.727479 -0.714286 0 0.77596 10.3122 2.33333 9.75916 2.27821 -45.5882 -42.9497 0 79.0634 T0353TS020_2 85 1.48062 14.8062 -0.479974 -0.5625 -0.603141 -0.514286 -0.771477 -0.756098 -0.777617 -0.62 0 0.764828 10.0574 2.30831 9.52352 2.25376 -42.0588 -40.9477 0 81.116 T0353TS443_5 85 3.39678 33.9678 -0.481349 -0.4375 -0.597313 -0.491228 -0.848374 -0.658537 -0.719588 -0.627907 0 0.758171 9.20077 2.21929 8.59786 2.15151 -41.4706 -39.8988 0 83.5717 T0353TS443_5-scwrl 85 3.39678 33.9678 -0.481349 -0.4375 -0.597313 -0.491228 -0.848374 -0.658537 -0.719588 -0.627907 0 0.758171 9.20077 2.21929 8.59786 2.15151 -41.4706 -39.8988 0 83.5717 T0353TS443_1 85 3.79128 37.9128 -0.491294 -0.359375 -0.670333 -0.396552 -0.747421 -0.487805 -0.763478 -0.540541 0 0.802669 8.68333 2.1614 8.12748 2.09525 -48.2353 -45.6698 0 83.8652 T0353TS443_1-scwrl 85 3.79128 37.9128 -0.491294 -0.359375 -0.670333 -0.396552 -0.747421 -0.487805 -0.763478 -0.540541 0 0.802669 8.68333 2.1614 8.12748 2.09525 -48.2353 -45.6698 0 83.8652 T0353TS564_1 85 2.10442 21.0442 -0.560792 -0.546875 -0.409216 -0.522388 -0.860563 -0.731707 -0.727479 -0.714286 0 0.77596 10.3116 2.33327 9.75916 2.27821 -45.5882 -42.9497 0 84.3608 T0353TS568_1-scwrl 85 1.4576 14.576 -0.4627 -0.359375 -0.59241 -0.469388 -0.754773 -0.512195 -0.822732 -0.7 0 0.807248 9.1072 2.20907 8.55037 2.14597 -49.1176 -47.0767 0 84.8611 T0353TS710_4-scwrl 85 1.4576 14.576 -0.4627 -0.359375 -0.59241 -0.469388 -0.754773 -0.512195 -0.822732 -0.7 0 0.807248 9.1072 2.20907 8.55037 2.14597 -49.1176 -47.0767 0 84.8611 T0353TS026_5 85 3.26208 32.6208 -0.450445 -0.40625 -0.686818 -0.590909 -0.753783 -0.609756 -0.815731 -0.694444 0 0.805225 10.0618 2.30874 9.56479 2.25809 -45.5882 -43.1748 0 85.3724 T0353TS004_1-scwrl 85 2.91296 29.1296 -0.526961 -0.46875 -0.766511 -0.6 -0.877668 -0.658537 -0.762706 -0.675 0 0.85141 10.1944 2.32184 9.48984 2.25022 -43.8235 -41.4866 0 85.8926 T0353TS074_3-scwrl 83 4.24993 42.4993 -0.464282 -0.390625 -0.85604 -0.595238 -0.764443 -0.536585 -0.917626 -0.785714 0 0.78141 11.1819 2.4143 10.2726 2.32948 -41.4706 -40.3573 14 86.286 T0353TS025_4 85 4.34278 43.4278 -0.501196 -0.453125 -0.818252 -0.58 -0.840118 -0.634146 -0.894408 -0.742857 0 0.810995 11.7944 2.46763 11.239 2.41939 -44.1176 -41.8611 0 86.425 T0353TS025_4-scwrl 85 4.34278 43.4278 -0.501196 -0.453125 -0.818252 -0.58 -0.840118 -0.634146 -0.894408 -0.742857 0 0.810995 11.7944 2.46763 11.239 2.41939 -44.1176 -41.8611 0 86.425 T0353TS024_3-scwrl 85 3.45008 34.5008 -0.441115 -0.296875 -0.923202 -0.542857 -0.736929 -0.439024 -0.993552 -0.642857 0 0.770153 10.3002 2.33217 9.38339 2.23894 -39.1176 -38.27 0 87.111 T0353TS568_3-scwrl 85 2.93687 29.3687 -0.452591 -0.46875 -0.811194 -0.6 -0.79125 -0.682927 -0.835693 -0.7 0 0.848082 10.1792 2.32034 9.51343 2.2527 -43.2353 -41.0995 0 87.3492 T0353TS664_2-scwrl 85 2.93687 29.3687 -0.452591 -0.46875 -0.811194 -0.6 -0.79125 -0.682927 -0.835693 -0.7 0 0.848082 10.1792 2.32034 9.51343 2.2527 -43.2353 -41.0995 0 87.3492 T0353TS710_2-scwrl 85 2.93687 29.3687 -0.452591 -0.46875 -0.811194 -0.6 -0.79125 -0.682927 -0.835693 -0.7 0 0.848082 10.1792 2.32034 9.51343 2.2527 -43.2353 -41.0995 0 87.3492 T0353TS026_5-scwrl 85 3.26691 32.6691 -0.46229 -0.4375 -0.610323 -0.583333 -0.753783 -0.609756 -0.815731 -0.694444 0 0.805225 10.0876 2.31131 9.56479 2.25809 -45.5882 -43.1748 0 87.511 T0353TS074_5-scwrl 83 4.41448 44.1448 -0.464282 -0.390625 -0.856746 -0.625 -0.764443 -0.536585 -0.912731 -0.785714 0 0.78623 11.2017 2.41606 10.2851 2.33069 -40.5882 -39.3509 14 87.7625 T0353TS568_3 85 2.94888 29.4888 -0.449726 -0.453125 -0.800029 -0.617021 -0.79125 -0.682927 -0.835693 -0.7 0 0.848082 10.2071 2.32308 9.51343 2.2527 -43.2353 -41.0995 0 88.0768 T0353TS664_2 85 2.94888 29.4888 -0.449726 -0.453125 -0.800029 -0.617021 -0.79125 -0.682927 -0.835693 -0.7 0 0.848082 10.2071 2.32308 9.51343 2.2527 -43.2353 -41.0995 0 88.0768 T0353TS710_2 85 2.94888 29.4888 -0.449726 -0.453125 -0.800029 -0.617021 -0.79125 -0.682927 -0.835693 -0.7 0 0.848082 10.2071 2.32308 9.51343 2.2527 -43.2353 -41.0995 0 88.0768 T0353TS205_2-scwrl 85 5.05293 50.5293 -0.463277 -0.375 -0.864132 -0.533333 -0.831699 -0.560976 -0.959135 -0.793103 0 0.800216 11.9076 2.47717 11.3161 2.42623 -45 -42.7073 0 88.5877 T0353TS004_1 85 2.91596 29.1596 -0.493887 -0.46875 -0.747909 -0.588235 -0.877668 -0.658537 -0.762706 -0.675 0 0.85141 10.2128 2.32364 9.48984 2.25022 -43.8235 -41.4866 0 89.1277 T0353TS024_3 85 3.46196 34.6196 -0.407949 -0.28125 -0.975412 -0.486486 -0.736929 -0.439024 -0.993552 -0.642857 0 0.770153 10.2686 2.32909 9.38339 2.23894 -39.1176 -38.27 0 89.6509 T0353TS125_2 85 2.28792 22.8792 -0.35597 -0.296875 -0.536805 -0.452381 -0.627674 -0.414634 -0.831112 -0.607143 0 0.729459 8.86618 2.18224 8.31744 2.11835 -44.4118 -43.5558 0 90.9462 T0353TS024_4-scwrl 85 4.48513 44.8513 -0.461385 -0.390625 -0.923228 -0.595238 -0.752399 -0.560976 -0.986487 -0.69697 0 0.82647 11.9815 2.48336 11.461 2.43895 -43.2353 -41.8954 0 91.7575 T0353TS614_3 85 3.13469 31.3469 -0.454948 -0.40625 -0.526044 -0.490566 -0.757008 -0.585366 -0.668823 -0.571429 0 0.832457 9.0181 2.19923 8.1905 2.10298 -47.9412 -46.4222 0 92.4738 T0353TS614_3-scwrl 85 3.14329 31.4329 -0.452231 -0.390625 -0.5615 -0.471698 -0.757008 -0.585366 -0.668823 -0.571429 0 0.832457 9.03017 2.20057 8.1905 2.10298 -47.9412 -46.4222 0 92.6083 T0353TS113_5-scwrl 85 3.01626 30.1626 -0.496989 -0.484375 -0.694318 -0.574074 -0.816714 -0.707317 -0.786101 -0.674419 0 0.861757 10.0927 2.31181 9.44852 2.24586 -43.5294 -41.6517 0 93.1261 T0353TS074_3 83 4.25405 42.5405 -0.464282 -0.390625 -0.711626 -0.581395 -0.764443 -0.536585 -0.917626 -0.785714 0 0.78141 11.0283 2.40046 10.2726 2.32948 -41.4706 -40.3573 14 93.7146 T0353TS113_3 85 3.04108 30.4108 -0.485283 -0.46875 -0.715465 -0.576923 -0.816714 -0.707317 -0.74317 -0.690476 0 0.86243 10.0913 2.31167 9.47314 2.24846 -43.2353 -41.4749 0 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