# cost function cost = # ( 1 * constraints + 0 * backbone_only ) # 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 + 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 backbone_only 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 knot clens rmsd log_rmsd rmsd_ca log_rmsd_ca GDT smooth_GDT missing_atoms real_cost 10S 5N 10N 10N 10N 5N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2hd3A 95 1.03728 0 1.03728 95 -1 -1 -1 -1 -1 -1 -1 -1 0 0 0 -7 0 -7 -100 -100 0 -895 T0306TS435_5-scwrl 95 1.40164 0 1.40164 95 -0.219156 -0.230769 -0.45816 -0.357143 -0.334251 -0.318182 -0.571367 -0.451613 0 0.847132 11.0424 2.40174 10.2302 2.32534 -38.9474 -37.8865 0 166.398 T0306TS029_2-scwrl 95 0.982958 0 0.982958 95 -0.0804307 -0.138462 -0.182894 -0.219512 -0.122667 -0.181818 -0.318853 -0.266667 0 0.884058 7.1415 1.96592 6.31774 1.84336 -47.3684 -44.6945 0 168.892 T0306TS029_2 95 0.985866 0 0.985866 95 -0.0804268 -0.123077 -0.173551 -0.2 -0.122667 -0.181818 -0.318853 -0.266667 0 0.884058 7.1062 1.96097 6.31774 1.84336 -47.3684 -44.6945 0 170.931 T0306TS435_5 95 1.40375 0 1.40375 95 -0.219152 -0.215385 -0.371717 -0.325581 -0.334251 -0.318182 -0.571367 -0.451613 0 0.847132 10.9621 2.39445 10.2302 2.32534 -38.9474 -37.8865 0 172.813 T0306TS453_2-scwrl 95 1.09712 0 1.09712 95 -0.121403 -0.153846 -0.24312 -0.3125 -0.185164 -0.227273 -0.387938 -0.416667 0 0.856324 10.3834 2.34021 9.85392 2.28787 -45.7895 -44.6779 0 177.627 T0306TS453_2 95 1.09322 0 1.09322 95 -0.121403 -0.153846 -0.218596 -0.238095 -0.185164 -0.227273 -0.387938 -0.416667 0 0.856324 10.3001 2.33216 9.85392 2.28787 -45.7895 -44.6779 0 182.292 T0306TS248_2-scwrl 95 1.32313 0 1.32313 95 -0.129709 -0.138462 -0.28619 -0.25 -0.197832 -0.204545 -0.491728 -0.321429 0 0.853876 10.0651 2.30907 9.32662 2.23287 -40.2632 -39.0272 0 186.915 T0306TS029_4-scwrl 95 0.982529 0 0.982529 95 -0.101229 -0.107692 -0.0418906 -0.175 -0.118823 -0.136364 -0.0454995 -0.25 0 0.878557 7.67055 2.03739 7.12631 1.96379 -46.0526 -43.5392 0 189.545 T0306TS020_1-scwrl 95 0.971944 0 0.971944 95 -0.219998 -0.123077 -0.150886 -0.140351 -0.322564 -0.159091 -0.177497 -0.162791 0 0.882762 8.08163 2.08959 7.44651 2.00775 -41.3158 -39.0179 0 189.652 T0306TS020_1 95 0.969556 0 0.969556 95 -0.219998 -0.123077 -0.143725 -0.140351 -0.322564 -0.159091 -0.177497 -0.162791 0 0.882762 8.09133 2.09079 7.44651 2.00775 -41.3158 -39.0179 0 190.052 T0306TS029_4 95 0.9851 0 0.9851 95 -0.0779063 -0.0923077 -0.0353054 -0.2 -0.118823 -0.136364 -0.0454995 -0.25 0 0.878557 7.7008 2.04132 7.12631 1.96379 -46.0526 -43.5392 0 190.697 T0306TS248_2 95 1.31863 0 1.31863 95 -0.129709 -0.138462 -0.232865 -0.1875 -0.197832 -0.204545 -0.491728 -0.321429 0 0.853876 9.992 2.30178 9.32662 2.23287 -40.2632 -39.0272 0 192.451 T0306TS435_2-scwrl 95 1.32703 0 1.32703 95 -0.130344 -0.169231 -0.138741 -0.25 -0.198795 -0.227273 -0.210845 -0.322581 0 0.853717 9.98493 2.30108 9.32415 2.23261 -40.5263 -39.0131 0 194.709 T0306TS248_5-scwrl 95 1.38837 0 1.38837 95 -0.205132 -0.2 -0.0297041 -0.371429 -0.312861 -0.272727 -0.199129 -0.545455 0 0.850535 11.0544 2.40283 10.2854 2.33072 -37.8947 -37.3991 0 195.219 T0306TS664_3 95 0.982501 0 0.982501 95 -0.0772751 -0.0769231 -0.0323865 -0.15625 -0.11786 -0.113636 -0.0593528 -0.217391 0 0.881093 7.71084 2.04263 7.16037 1.96856 -45.2632 -43.4316 0 195.849 T0306TS664_3-scwrl 95 0.978678 0 0.978678 95 -0.0772751 -0.0769231 -0.0337501 -0.142857 -0.11786 -0.113636 -0.0593528 -0.217391 0 0.881093 7.68881 2.03977 7.16037 1.96856 -45.2632 -43.4316 0 196.35 T0306TS248_5 95 1.38521 0 1.38521 95 -0.205128 -0.184615 -0.0266577 -0.315789 -0.312861 -0.272727 -0.199129 -0.545455 0 0.850535 10.9859 2.39661 10.2854 2.33072 -37.8947 -37.3991 0 198.705 T0306TS020_3-scwrl 95 1.07437 0 1.07437 95 -0.186534 -0.138462 -0.16025 -0.155172 -0.284501 -0.204545 -0.245417 -0.230769 0 0.835954 8.97961 2.19496 8.34994 2.12225 -33.4211 -32.4403 0 200.147 T0306TS020_3 95 1.07664 0 1.07664 95 -0.186534 -0.138462 -0.151535 -0.152542 -0.284501 -0.204545 -0.245417 -0.230769 0 0.835954 8.99645 2.19683 8.34994 2.12225 -33.4211 -32.4403 0 200.78 T0306TS435_2 95 1.32865 0 1.32865 95 -0.13034 -0.153846 -0.0779959 -0.181818 -0.198795 -0.227273 -0.210845 -0.322581 0 0.853717 10.0002 2.3026 9.32415 2.23261 -40.5263 -39.0131 0 201.978 T0306TS004_4-scwrl 95 1.06571 0 1.06571 95 -0.147538 -0.169231 -0.731228 -0.44 -0.221605 -0.227273 -0.843858 -0.625 0 0.905981 13.8651 2.62937 13.683 2.61615 -23.1579 -22.6742 0 212.299 T0306TS047_1 77 0.930853 0 0.930853 77 -0.0761082 -0.0615385 -0.0185844 -0.137931 -0.11608 -0.0909091 -0.0305999 -0.181818 0 0.882253 6.17191 1.82001 5.30913 1.66943 -42.3684 -39.7198 139 217.043 T0306TS025_3-scwrl 95 0.801403 0 0.801403 95 -0.0990355 -0.0615385 -0.620365 -0.142857 -0.151049 -0.0909091 -0.683995 -0.222222 0 0.898621 11.2941 2.42428 10.4989 2.35127 -29.2105 -28.3131 0 219.917 T0306TS004_4 95 1.06978 0 1.06978 95 -0.145296 -0.153846 -0.491332 -0.4 -0.221605 -0.227273 -0.843858 -0.625 0 0.905981 13.8455 2.62796 13.683 2.61615 -23.1579 -22.6742 0 227.126 T0306TS033_3 95 1.21709 0 1.21709 95 -0.159289 -0.184615 -0.342884 -0.324324 -0.242947 -0.272727 -0.568018 -0.444444 0 0.911362 12.6726 2.53945 12.3049 2.51 -26.8421 -25.94 0 227.834 T0306TS025_3 95 0.80416 0 0.80416 95 -0.0990355 -0.0615385 -0.489666 -0.108108 -0.151049 -0.0909091 -0.683995 -0.222222 0 0.898621 11.2288 2.41848 10.4989 2.35127 -29.2105 -28.3131 0 227.986 T0306TS047_1-scwrl 77 0.930853 0 0.930853 77 -0.0391935 -0.0461538 -0.018107 -0.107143 -0.0597779 -0.0681818 -0.0298232 -0.142857 0 0.893553 6.18815 1.82264 5.33236 1.67379 -40.7895 -38.7695 145 228.621 T0306TS033_3-scwrl 95 1.21716 0 1.21716 95 -0.159289 -0.184615 -0.314886 -0.27907 -0.242947 -0.272727 -0.568018 -0.444444 0 0.911362 12.7417 2.54488 12.3049 2.51 -26.8421 -25.94 0 231.687 T0306TS004_2-scwrl 95 1.40766 0 1.40766 95 -0.125742 -0.107692 -0.498324 -0.233333 -0.171046 -0.113636 -0.604311 -0.227273 0 0.913835 12.4215 2.51943 11.761 2.46479 -26.0526 -25.6086 0 233.812 T0306TS038_3-scwrl 95 0.992681 0 0.992681 95 -0.201265 -0.215385 -0.429318 -0.358974 -0.303269 -0.25 -0.518418 -0.392857 0 0.908202 14.9387 2.70395 14.2614 2.65755 -23.4211 -23.3838 0 234.308 T0306TS004_2 95 1.41072 0 1.41072 95 -0.117234 -0.0923077 -0.475301 -0.214286 -0.171046 -0.113636 -0.604311 -0.227273 0 0.913835 12.3388 2.51274 11.761 2.46479 -26.0526 -25.6086 0 236.876 T0306TS139_2 95 1.00495 0 1.00495 95 -0.134071 -0.123077 -0.388064 -0.285714 -0.198742 -0.159091 -0.626432 -0.466667 0 0.913955 12.9848 2.56378 12.478 2.52397 -24.7368 -24.7888 0 237.661 T0306TS139_2-scwrl 95 1.00495 0 1.00495 95 -0.134071 -0.123077 -0.388064 -0.285714 -0.198742 -0.159091 -0.626432 -0.466667 0 0.913955 12.9848 2.56378 12.478 2.52397 -24.7368 -24.7888 0 237.661 T0306TS349_5 93 1.22686 0 1.22686 93 -0.0970073 -0.107692 -0.0596183 -0.175 -0.147955 -0.159091 -0.144386 -0.241379 0 0.886676 9.87277 2.28978 9.42104 2.24295 -30.7895 -30.9952 19 237.887 T0306TS564_3-scwrl 95 1.10405 0 1.10405 95 -0.182294 -0.2 -0.370578 -0.282609 -0.278029 -0.272727 -0.40606 -0.375 0 0.917813 13.1662 2.57765 12.8856 2.55611 -23.6842 -23.4953 0 238.192 T0306TS038_3 95 0.991046 0 0.991046 95 -0.198843 -0.184615 -0.387223 -0.315789 -0.303269 -0.25 -0.518418 -0.392857 0 0.908202 14.9464 2.70447 14.2614 2.65755 -23.4211 -23.3838 0 240.25 T0306TS034_4 95 1.18956 0 1.18956 95 -0.144338 -0.153846 -0.273763 -0.217391 -0.220144 -0.227273 -0.410784 -0.30303 0 0.912282 11.7999 2.46809 11.3345 2.42785 -24.7368 -24.3055 0 241.554 T0306TS034_4-scwrl 95 1.18956 0 1.18956 95 -0.144338 -0.153846 -0.273763 -0.217391 -0.220144 -0.227273 -0.410784 -0.30303 0 0.912282 11.7999 2.46809 11.3345 2.42785 -24.7368 -24.3055 0 241.554 T0306TS349_5-scwrl 93 1.22468 0 1.22468 93 -0.0970073 -0.107692 -0.0510977 -0.152174 -0.147955 -0.159091 -0.144283 -0.233333 0 0.890356 9.74666 2.27692 9.42104 2.24295 -30.7895 -30.9952 28 241.622 T0306TS025_4 95 1.14407 0 1.14407 95 -0.0990355 -0.0615385 -0.52456 -0.153846 -0.151049 -0.0909091 -0.626927 -0.307692 0 0.921299 11.9661 2.48207 11.3634 2.4304 -23.6842 -24.1185 0 242.527 T0306TS025_4-scwrl 95 1.14383 0 1.14383 95 -0.0990355 -0.0615385 -0.463457 -0.153846 -0.151049 -0.0909091 -0.626927 -0.307692 0 0.921299 12.0603 2.48992 11.3634 2.4304 -23.6842 -24.1185 0 245.857 T0306TS564_3 95 1.10678 0 1.10678 95 -0.182294 -0.2 -0.245127 -0.236364 -0.278029 -0.272727 -0.40606 -0.375 0 0.917813 13.161 2.57726 12.8856 2.55611 -23.6842 -23.4953 0 246.763 T0306TS033_2 95 1.14423 0 1.14423 95 -0.120793 -0.0769231 -0.507984 -0.16129 -0.184233 -0.113636 -0.559289 -0.208333 0 0.933615 12.372 2.51543 12.0631 2.49015 -23.6842 -23.6979 0 248.081 T0306TS024_5-scwrl 95 0.915783 0 0.915783 95 -0.0633018 -0.0153846 -0.121578 -0.037037 -0.0965479 -0.0227273 -0.23079 -0.0909091 0 0.89839 9.65682 2.26766 9.00044 2.19727 -30.2632 -29.217 0 249.209 T0306TS025_2-scwrl 95 0.965863 0 0.965863 95 -0.107543 -0.0769231 -0.498802 -0.192308 -0.151049 -0.0909091 -0.772292 -0.307692 0 0.898994 14.9423 2.70419 14.4338 2.66957 -23.4211 -23.7481 0 250.365 T0306TS024_5 95 0.924009 0 0.924009 95 -0.0633018 -0.0153846 -0.092507 -0.037037 -0.0965479 -0.0227273 -0.23079 -0.0909091 0 0.89839 9.63077 2.26496 9.00044 2.19727 -30.2632 -29.217 0 250.568 T0306TS125_2-scwrl 95 1.16482 0 1.16482 95 -0 -0 -0 -0 -0 -0 -0 -0 0 0.900134 8.78845 2.17344 8.15252 2.09833 -34.4737 -33.2906 0 251.283 T0306TS125_2u-scwrl 95 1.16482 0 1.16482 95 -0 -0 -0 -0 -0 -0 -0 -0 0 0.900134 8.78845 2.17344 8.15252 2.09833 -34.4737 -33.2906 0 251.283 T0306TS125_2u 95 1.15113 0 1.15113 95 -0 -0 -0 -0 -0 -0 -0 -0 0 0.900134 8.87029 2.18271 8.15252 2.09833 -34.4737 -33.2906 0 251.607 T0306TS063_2-scwrl 95 1.21341 0 1.21341 95 -0.0990355 -0.0615385 -0.600603 -0.2 -0.151049 -0.0909091 -0.942246 -0.363636 0 0.919404 15.2458 2.7243 14.9358 2.70376 -22.3684 -21.8905 0 252.548 T0306TS671_5-scwrl 95 1.1604 0 1.1604 95 -0.00569201 -0.0461538 -0.229237 -0.0833333 -0.00868145 -0.0681818 -0.270265 -0.107143 0 0.933008 10.0766 2.31021 9.49551 2.25082 -29.7368 -29.9185 0 252.565 T0306TS671_5 95 1.16311 0 1.16311 95 -0.00569201 -0.0461538 -0.206769 -0.0789474 -0.00868145 -0.0681818 -0.270265 -0.107143 0 0.933008 10.0618 2.30875 9.49551 2.25082 -29.7368 -29.9185 0 253.856 T0306TS338_1 80 1.00873 0 1.00873 80 -0.188095 -0.2 -0.384634 -0.282609 -0.286876 -0.272727 -0.553451 -0.375 0 0.902863 13.3879 2.59435 12.7125 2.54259 -24.2105 -23.3915 113 255.003 T0306TS033_2-scwrl 95 1.14422 0 1.14422 95 -0.120793 -0.0769231 -0.391915 -0.142857 -0.184233 -0.113636 -0.559289 -0.208333 0 0.933615 12.5041 2.52605 12.0631 2.49015 -23.6842 -23.6979 0 255.178 T0306TS710_1-scwrl 95 0.982529 0 0.982529 95 -0.100865 -0.0769231 -0.43821 -0.217391 -0.15384 -0.113636 -0.660011 -0.384615 0 0.913516 15.0165 2.70915 14.482 2.6729 -23.4211 -23.6622 0 255.837 T0306TS338_1-scwrl 80 0.991055 0 0.991055 80 -0.188095 -0.2 -0.396589 -0.302326 -0.286876 -0.272727 -0.553451 -0.375 0 0.908002 13.3166 2.58901 12.6654 2.53888 -24.7368 -23.4194 125 255.995 T0306TS091_1 94 0.96434 0 0.96434 94 -0.000728254 -0.0153846 -0.000995184 -0.025641 -0.00111073 -0.0227273 -0.00168999 -0.0357143 0 0.929773 9.21312 2.22063 8.67637 2.1606 -36.0526 -34.502 9 256.99 T0306TS091_1-scwrl 94 0.96434 0 0.96434 94 -0.000728254 -0.0153846 -0.000995184 -0.025641 -0.00111073 -0.0227273 -0.00168999 -0.0357143 0 0.929773 9.21333 2.22065 8.67637 2.1606 -36.0526 -34.502 9 256.991 T0306TS125_1u 95 1.04134 0 1.04134 95 -0 -0 -0 -0 -0 -0 -0 -0 0 0.906547 8.82449 2.17753 8.23005 2.10779 -31.3158 -31.6526 0 257.788 T0306TS125_1-scwrl 95 1.05184 0 1.05184 95 -0 -0 -0 -0 -0 -0 -0 -0 0 0.906547 8.8604 2.18159 8.23005 2.10779 -31.3158 -31.6526 0 257.931 T0306TS125_1u-scwrl 95 1.05184 0 1.05184 95 -0 -0 -0 -0 -0 -0 -0 -0 0 0.906547 8.8604 2.18159 8.23005 2.10779 -31.3158 -31.6526 0 257.931 T0306TS025_2 95 0.972402 0 0.972402 95 -0.0990355 -0.0615385 -0.442249 -0.117647 -0.151049 -0.0909091 -0.772292 -0.307692 0 0.898994 14.9225 2.70287 14.4338 2.66957 -23.4211 -23.7481 0 258.075 T0306TS193_2 95 2.21897 0 2.21897 95 -0.0332916 -0.0923077 -0.506592 -0.352941 -0.0507704 -0.113636 -0.979051 -0.454545 0 0.936521 14.7186 2.68912 14.0994 2.64613 -18.6842 -18.6204 0 258.266 T0306TS193_2-scwrl 95 2.21897 0 2.21897 95 -0.0332916 -0.0923077 -0.506592 -0.352941 -0.0507704 -0.113636 -0.979051 -0.454545 0 0.936521 14.7186 2.68912 14.0994 2.64613 -18.6842 -18.6204 0 258.266 T0306TS026_2 95 1.27094 0 1.27094 95 -0.137766 -0.0769231 -0.258522 -0.125 -0.13972 -0.0681818 -0.377669 -0.115385 0 0.92045 12.2619 2.5065 11.747 2.4636 -25.7895 -24.594 0 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