# 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 + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0 * missing_atoms ) name 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 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 2hkvA 146 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 -1.0000 0.0000 0.0000 -7.0000 0.0000 -7.0000 -100.0000 -100.0000 30.0000 -895.0000 RT0369TS464_1-scwrl 114 -0.0649 -0.0724 -0.2737 -0.3056 -0.0837 -0.0938 -0.9216 -0.6429 0.9139 15.0785 2.7133 14.8322 2.6968 -15.4110 -15.1595 291.0000 274.8404 RT0369TS464_2-scwrl 114 -0.0378 -0.0526 -0.2853 -0.3810 -0.0507 -0.0625 -0.9850 -0.6000 0.9308 12.7819 2.5480 12.1861 2.5003 -19.1781 -18.7008 291.0000 257.6483 T0369AL044_1-scwrl 34 -0.0859 -0.0789 -0.5445 -0.5714 -0.1224 -0.1146 -0.7250 -0.6875 0.9898 7.6527 2.0351 6.5320 1.8767 -13.3562 -12.7243 934.0000 218.8806 T0369AL044_2-scwrl 21 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9999 6.9234 1.9349 6.2104 1.8262 -5.6507 -5.5181 1086.0000 311.3110 T0369AL242_1-scwrl 133 -0.3770 -0.3882 -0.6394 -0.7024 -0.5581 -0.5625 -0.6925 -0.7941 0.7393 5.3917 1.6849 4.3871 1.4787 -49.4863 -46.9190 130.0000 23.3617 T0369AL242_2-scwrl 138 -0.5300 -0.5395 -0.7658 -0.7455 -0.7091 -0.7500 -0.8219 -0.8090 0.7163 6.9873 1.9441 6.4207 1.8595 -46.9178 -44.9344 81.0000 15.2954 T0369AL242_3-scwrl 146 -0.2439 -0.3026 -0.4980 -0.5823 -0.3894 -0.4792 -0.4980 -0.5823 0.9466 21.3826 3.0626 21.4956 3.0678 -16.7808 -16.8214 620.0000 254.1225 T0369AL242_4-scwrl 146 -0.2812 -0.2434 -0.4121 -0.4512 -0.4490 -0.3854 -0.4121 -0.4512 0.9269 16.7645 2.8193 16.8573 2.8248 -15.5822 -15.9269 620.0000 250.9159 T0369AL242_5-scwrl 146 -0.2888 -0.2763 -0.5189 -0.6087 -0.4611 -0.4375 -0.5189 -0.6087 0.9421 20.7892 3.0344 20.7511 3.0326 -16.9521 -16.9623 620.0000 246.7848 T0369AL243_1-scwrl 140 -0.5881 -0.5658 -0.7330 -0.6935 -0.8159 -0.8021 -0.8078 -0.7778 0.5767 4.8405 1.5770 4.2737 1.4525 -61.3014 -57.5637 81.0000 -65.8135 T0369AL257_1-scwrl 141 -0.5619 -0.5461 -0.6476 -0.6241 -0.7609 -0.7604 -0.7152 -0.7019 0.6107 6.1895 1.8229 5.7302 1.7457 -55.6507 -53.4685 67.0000 -19.1701 T0369AL257_2-scwrl 137 -0.4511 -0.4539 -0.6765 -0.7188 -0.6342 -0.6458 -0.6737 -0.7654 0.6985 4.8619 1.5814 4.2405 1.4447 -52.5685 -49.7512 94.0000 -6.1349 T0369AL257_3-scwrl 132 -0.3803 -0.3487 -0.7006 -0.5521 -0.5457 -0.5104 -0.8024 -0.6447 0.9329 19.3185 2.9611 19.1848 2.9541 -16.0959 -16.1832 168.0000 222.4442 T0369AL257_4-scwrl 137 -0.4082 -0.3882 -0.5522 -0.5315 -0.5680 -0.5729 -0.6329 -0.6111 0.9268 18.1494 2.8986 18.0632 2.8939 -19.1781 -19.3650 138.0000 217.2403 T0369AL257_5-scwrl 125 -0.2971 -0.2961 -0.4959 -0.5294 -0.4553 -0.4479 -0.6166 -0.6615 0.9388 16.5441 2.8060 16.7394 2.8178 -17.1233 -16.9416 234.0000 233.7036 T0369AL316_1-scwrl 141 -0.5619 -0.5461 -0.6476 -0.6241 -0.7609 -0.7604 -0.7152 -0.7019 0.6107 6.1895 1.8229 5.7302 1.7457 -55.6507 -53.4685 67.0000 -19.1701 T0369AL316_2-scwrl 137 -0.4511 -0.4539 -0.6765 -0.7188 -0.6342 -0.6458 -0.6737 -0.7654 0.6985 4.8619 1.5814 4.2405 1.4447 -52.5685 -49.7512 94.0000 -6.1349 T0369AL316_3-scwrl 132 -0.3803 -0.3487 -0.7006 -0.5521 -0.5457 -0.5104 -0.8024 -0.6447 0.9329 19.3185 2.9611 19.1848 2.9541 -16.0959 -16.1832 168.0000 222.4442 T0369AL316_4-scwrl 137 -0.4082 -0.3882 -0.5522 -0.5315 -0.5680 -0.5729 -0.6329 -0.6111 0.9268 18.1494 2.8986 18.0632 2.8939 -19.1781 -19.3650 138.0000 217.2403 T0369AL316_5-scwrl 125 -0.2971 -0.2961 -0.4959 -0.5294 -0.4553 -0.4479 -0.6166 -0.6615 0.9388 16.5441 2.8060 16.7394 2.8178 -17.1233 -16.9416 234.0000 233.7036 T0369AL333_1-scwrl 70 -0.0630 -0.0855 -0.2835 -0.3250 -0.0807 -0.1146 -0.3062 -0.3333 0.9673 13.2309 2.5826 12.6091 2.5344 -12.5000 -12.1910 684.0000 288.9882 T0369AL333_2-scwrl 115 -0.0425 -0.0592 -0.2338 -0.2000 -0.0679 -0.0938 -0.2715 -0.2432 0.9709 19.9484 2.9931 19.3041 2.9603 -10.6164 -10.5993 328.0000 332.9870 T0369AL333_3-scwrl 66 -0.0430 -0.0724 -0.5430 -0.4400 -0.0686 -0.1146 -0.5750 -0.5000 0.9846 15.9262 2.7680 15.3120 2.7286 -9.5890 -10.0228 691.0000 288.5544 T0369AL333_4-scwrl 130 -0.3523 -0.2763 -0.4740 -0.4667 -0.5198 -0.4062 -0.6258 -0.5571 0.9095 15.5001 2.7408 14.9315 2.7035 -18.4932 -18.4018 181.0000 222.4848 T0369AL333_5-scwrl 77 -0.1445 -0.1316 -0.4977 -0.5128 -0.2109 -0.1875 -0.4772 -0.6207 0.9544 14.3366 2.6628 14.1246 2.6479 -13.3562 -13.2739 641.0000 257.5991 T0369AL380_1-scwrl 131 -0.5148 -0.5132 -0.7776 -0.7800 -0.6819 -0.7083 -0.7638 -0.8395 0.6190 3.8021 1.3356 3.1180 1.1372 -58.3904 -54.8941 176.0000 -67.8425 T0369AL380_2-scwrl 131 -0.5195 -0.5132 -0.7625 -0.7091 -0.6819 -0.7188 -0.7881 -0.8214 0.6284 3.8790 1.3556 3.2602 1.1818 -56.3356 -53.2936 176.0000 -56.3699 T0369AL380_3-scwrl 122 -0.4428 -0.3882 -0.7133 -0.6556 -0.6570 -0.5625 -0.7705 -0.7397 0.7397 7.4104 2.0029 6.6863 1.9001 -44.8630 -43.2300 255.0000 49.6645 T0369AL381_1-scwrl 129 -0.4945 -0.4737 -0.7144 -0.7742 -0.6676 -0.6667 -0.7192 -0.8312 0.6707 4.5146 1.5073 3.9180 1.3656 -52.0548 -49.0064 191.0000 -24.8841 T0369AL381_2-scwrl 132 -0.5122 -0.5132 -0.7012 -0.6555 -0.6815 -0.7083 -0.7609 -0.7312 0.6063 5.5489 1.7136 5.3057 1.6688 -52.5685 -51.0034 190.0000 -20.1934 T0369AL381_3-scwrl 60 -0.1380 -0.1053 -0.5838 -0.5000 -0.2031 -0.1562 -0.6352 -0.5556 0.9812 14.3418 2.6632 13.5964 2.6098 -13.0137 -13.1831 789.0000 259.7006 T0369AL381_4-scwrl 49 -0.0708 -0.0921 -0.4730 -0.6667 -0.1127 -0.1354 -0.4768 -0.7222 0.9875 14.1206 2.6476 13.9418 2.6349 -14.2123 -13.6104 826.0000 261.7984 T0369AL509_1-scwrl 92 -0.2647 -0.2368 -0.7232 -0.6429 -0.4035 -0.3542 -0.7205 -0.6538 0.9382 7.9586 2.0742 6.8072 1.9180 -24.1438 -23.4264 550.0000 155.5038 T0369AL586_1-scwrl 106 -0.4251 -0.4013 -0.6780 -0.6354 -0.6395 -0.6042 -0.8327 -0.7250 0.9283 16.5861 2.8086 16.2377 2.7873 -21.7466 -21.3283 389.0000 189.5094 T0369TS004_1-scwrl 146 -0.5849 -0.5395 -0.7425 -0.7069 -0.8193 -0.7812 -0.8244 -0.8242 0.5400 5.4501 1.6956 4.5491 1.5149 -62.1575 -58.8387 0.0000 -69.3814 T0369TS004_2-scwrl 146 -0.5655 -0.5197 -0.7190 -0.7248 -0.7850 -0.7396 -0.8186 -0.8256 0.5521 5.4045 1.6872 4.4844 1.5006 -61.6438 -58.2781 0.0000 -63.5709 T0369TS004_3-scwrl 146 -0.4873 -0.5000 -0.6834 -0.6441 -0.6260 -0.6875 -0.7036 -0.7021 0.6494 7.6226 2.0311 6.8482 1.9240 -54.9658 -51.7615 0.0000 9.0268 T0369TS004_4-scwrl 146 -0.4842 -0.5132 -0.7210 -0.6667 -0.6383 -0.7083 -0.7578 -0.7312 0.6501 7.5498 2.0215 6.7502 1.9096 -54.6233 -51.6280 0.0000 4.2027 T0369TS004_5-scwrl 146 -0.4811 -0.4474 -0.7434 -0.6355 -0.6457 -0.6250 -0.7814 -0.7692 0.6579 5.8279 1.7627 5.1154 1.6323 -55.6507 -52.5920 0.0000 -9.5914 T0369TS005_1-scwrl 146 -0.3840 -0.3947 -0.7394 -0.6522 -0.5058 -0.5521 -0.8590 -0.7361 0.5978 4.2009 1.4353 3.2859 1.1896 -65.7534 -61.5397 0.0000 -56.8600 T0369TS010_1-scwrl 146 -0.5708 -0.5395 -0.7023 -0.7009 -0.7650 -0.7604 -0.7319 -0.7849 0.6024 4.4671 1.4967 3.6317 1.2897 -62.1575 -58.5327 0.0000 -65.2261 T0369TS010_2-scwrl 146 -0.6093 -0.5592 -0.7293 -0.7083 -0.7709 -0.7708 -0.7411 -0.7789 0.6060 4.4528 1.4935 3.6637 1.2985 -63.0137 -59.2314 0.0000 -70.7497 T0369TS010_3-scwrl 146 -0.5777 -0.5526 -0.7229 -0.6720 -0.7709 -0.7708 -0.7702 -0.7708 0.6142 4.5067 1.5056 3.6408 1.2922 -61.9863 -57.7832 0.0000 -62.5565 T0369TS010_4-scwrl 146 -0.5888 -0.5855 -0.7828 -0.7295 -0.8000 -0.8229 -0.8085 -0.8229 0.6099 4.2076 1.4369 3.3149 1.1984 -64.0411 -59.8151 0.0000 -82.5014 T0369TS010_5-scwrl 146 -0.5739 -0.5592 -0.7692 -0.6855 -0.7723 -0.7917 -0.7873 -0.7755 0.6790 9.2064 2.2199 8.7125 2.1648 -50.1712 -48.1442 0.0000 19.4730 T0369TS013_1-scwrl 146 -0.4578 -0.4408 -0.6948 -0.6321 -0.5323 -0.5521 -0.8203 -0.7794 0.5720 5.0522 1.6198 3.9863 1.3829 -61.4726 -58.4585 0.0000 -45.4721 T0369TS015_1u-scwrl 146 -0.4306 -0.4211 -0.8702 -0.7805 -0.6875 -0.6667 -0.8702 -0.7805 0.9100 17.0195 2.8344 17.1300 2.8408 -20.7192 -20.6637 620.0000 169.8725 T0369TS015_2u-scwrl 146 -0.4228 -0.4013 -0.7108 -0.7625 -0.6750 -0.6354 -0.7108 -0.7625 0.8592 15.9029 2.7665 15.9159 2.7673 -25.6849 -24.7119 620.0000 158.5925 T0369TS018_1-scwrl 146 -0.5505 -0.4934 -0.7367 -0.6757 -0.7921 -0.7292 -0.9502 -0.8046 0.5659 5.4250 1.6910 4.5856 1.5229 -61.4726 -57.4499 0.0000 -56.4410 T0369TS018_2-scwrl 146 -0.5059 -0.4737 -0.7111 -0.6923 -0.7725 -0.7188 -0.9125 -0.7931 0.5651 5.4134 1.6889 4.5571 1.5167 -59.0753 -55.8320 0.0000 -48.3991 T0369TS018_3-scwrl 146 -0.4047 -0.4145 -0.5516 -0.5575 -0.5672 -0.5938 -0.6715 -0.6867 0.6683 5.4239 1.6908 4.8825 1.5857 -53.2534 -49.6909 0.0000 15.8611 T0369TS018_4-scwrl 146 -0.4444 -0.4803 -0.6963 -0.6759 -0.6701 -0.7083 -0.8796 -0.8193 0.5911 5.1136 1.6319 4.1671 1.4272 -60.7877 -57.8607 0.0000 -46.1048 T0369TS018_5-scwrl 146 -0.4836 -0.4803 -0.6463 -0.7019 -0.7255 -0.7188 -0.9227 -0.7931 0.5714 5.3476 1.6766 4.5336 1.5115 -60.1027 -56.0943 0.0000 -45.0995 T0369TS020_1-scwrl 146 -0.6787 -0.6513 -0.7155 -0.6689 -0.8722 -0.8646 -0.7970 -0.7830 0.4744 5.4864 1.7023 4.7149 1.5507 -64.3836 -60.3869 0.0000 -92.6812 T0369TS020_2-scwrl 146 -0.6409 -0.6250 -0.7667 -0.7090 -0.8864 -0.8750 -0.8453 -0.8317 0.5662 5.7422 1.7478 5.0632 1.6220 -63.3562 -59.6010 0.0000 -71.3367 T0369TS020_3-scwrl 146 -0.6579 -0.6447 -0.6732 -0.6853 -0.8737 -0.8750 -0.7591 -0.7850 0.4831 5.4421 1.6942 4.6909 1.5456 -66.2671 -61.6192 0.0000 -91.5801 T0369TS020_4-scwrl 146 -0.6584 -0.6184 -0.8020 -0.7344 -0.9193 -0.8750 -0.9432 -0.8750 0.4892 4.3131 1.4617 3.5329 1.2621 -67.9795 -63.5112 0.0000 -121.4096 T0369TS020_5-scwrl 146 -0.5974 -0.5658 -0.7981 -0.6880 -0.7979 -0.7708 -0.8489 -0.7789 0.6173 6.2262 1.8288 5.0656 1.6225 -60.6164 -56.9847 0.0000 -45.8810 T0369TS021_1-scwrl 143 -0.3435 -0.3224 -0.5145 -0.4623 -0.5003 -0.4688 -0.5858 -0.5696 0.9220 17.0701 2.8373 16.9596 2.8308 -19.5205 -19.3007 51.0000 226.4323 T0369TS021_2-scwrl 144 -0.3879 -0.3553 -0.6380 -0.6000 -0.5300 -0.5000 -0.7598 -0.7273 0.8503 12.6497 2.5376 11.6140 2.4522 -27.2260 -26.9824 42.0000 154.0104 T0369TS022_1-scwrl 139 -0.4171 -0.3553 -0.5535 -0.5510 -0.6307 -0.5312 -0.6803 -0.6375 0.7795 8.4595 2.1353 7.6939 2.0404 -36.4726 -35.1272 89.0000 101.5987 T0369TS022_2-scwrl 137 -0.2692 -0.2368 -0.5076 -0.4615 -0.4266 -0.3646 -0.8377 -0.6481 0.9178 14.6215 2.6825 13.8835 2.6307 -19.0068 -19.0792 99.0000 221.7387 T0369TS022_3-scwrl 141 -0.2042 -0.1974 -0.3806 -0.5172 -0.3233 -0.3021 -0.6626 -0.6591 0.9018 14.2076 2.6538 13.3534 2.5918 -20.0342 -20.0884 67.0000 226.4353 T0369TS022_4-scwrl 134 -0.4424 -0.3882 -0.6132 -0.6277 -0.6385 -0.5833 -0.7174 -0.7467 0.8604 12.1792 2.4997 11.0450 2.4020 -27.2260 -26.3050 129.0000 147.6586 T0369TS022_5-scwrl 144 -0.4654 -0.3816 -0.5880 -0.5686 -0.6752 -0.5729 -0.8371 -0.7051 0.8649 11.4497 2.4380 10.6027 2.3611 -27.2260 -26.8139 42.0000 147.0236 T0369TS024_1-scwrl 146 -0.5881 -0.5329 -0.7792 -0.6983 -0.8245 -0.7812 -0.8499 -0.8152 0.5524 3.9746 1.3799 3.0959 1.1301 -69.1781 -64.6968 0.0000 -103.8222 T0369TS024_2-scwrl 146 -0.6041 -0.5724 -0.8126 -0.7016 -0.8140 -0.8125 -0.9075 -0.8211 0.5338 3.8389 1.3452 3.0608 1.1187 -71.0616 -66.1260 0.0000 -117.8675 T0369TS024_3-scwrl 146 -0.5829 -0.5461 -0.8468 -0.7477 -0.8166 -0.7917 -0.9419 -0.8636 0.5177 3.7292 1.3162 2.7604 1.0154 -70.2055 -66.2889 0.0000 -126.7278 T0369TS024_4-scwrl 146 -0.5628 -0.5329 -0.6604 -0.6864 -0.7576 -0.7708 -0.7691 -0.8222 0.5630 4.1089 1.4132 3.4267 1.2316 -67.9795 -63.5161 0.0000 -85.8127 T0369TS024_5-scwrl 146 -0.5708 -0.5329 -0.8863 -0.6694 -0.7997 -0.7917 -0.9526 -0.8352 0.5267 3.8663 1.3523 2.9563 1.0840 -70.7192 -66.5263 0.0000 -118.8190 T0369TS025_1-scwrl 146 -0.6272 -0.5592 -0.8387 -0.7025 -0.8559 -0.8021 -0.8639 -0.7857 0.5544 4.4110 1.4841 3.6725 1.3009 -66.2671 -61.6536 0.0000 -95.5263 T0369TS025_2-scwrl 146 -0.5924 -0.5329 -0.8188 -0.6864 -0.8404 -0.7708 -0.8593 -0.7872 0.5811 5.0751 1.6243 4.3567 1.4717 -65.4110 -60.8110 0.0000 -73.1025 T0369TS025_3-scwrl 146 -0.5693 -0.5329 -0.8390 -0.7364 -0.8087 -0.7812 -0.8484 -0.7895 0.5669 5.5582 1.7153 4.7651 1.5613 -63.3562 -59.8484 0.0000 -69.1149 T0369TS025_4-scwrl 146 -0.5478 -0.5132 -0.7774 -0.6783 -0.7839 -0.7500 -0.8561 -0.8000 0.5454 4.0431 1.3970 3.3979 1.2232 -63.6986 -59.8778 0.0000 -86.6437 T0369TS025_5-scwrl 146 -0.5767 -0.5395 -0.8417 -0.6891 -0.8471 -0.8125 -0.8671 -0.7959 0.5932 5.4895 1.7028 4.8436 1.5777 -61.8151 -58.5237 0.0000 -60.3458 T0369TS026_1-scwrl 146 -0.6097 -0.5592 -0.7698 -0.6589 -0.8425 -0.8021 -0.8379 -0.7549 0.5494 4.4079 1.4834 3.6720 1.3007 -66.0959 -61.1589 0.0000 -88.6837 T0369TS026_2-scwrl 146 -0.5186 -0.5197 -0.7335 -0.6529 -0.7042 -0.7396 -0.8195 -0.7717 0.5827 4.6218 1.5308 3.7409 1.3193 -62.8425 -59.4030 0.0000 -64.1446 T0369TS026_3-scwrl 146 -0.5176 -0.5197 -0.7361 -0.6695 -0.7074 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