# cost function cost = # ( 1 * CAContact(8) + 1 * CBContact(8) + 1 * contact(8) + 1 * contact_order + 1 * wet6.5(6.5, /log(length)) + 1 * dry5(5) + 1 * dry6.5(6.5) + 1 * dry8(8) + 1 * dry12(12) + 1 * near_backbone(9.65) + 1 * way_back(8.9) + 1 * CB_14(14) + 1 * alpha + 1 * alpha_prev + 1 * bystroff + 1 * phobic_fit + 1 * phobic_norm + 1 * phobic_radius + 1 * radius_fit + 1 * radius_norm + 1 * radius + 1 * sidechain + 1 * old_n_ca_c + 5 * n_ca_c + 1 * bad_peptide + 1 * soft_clashes + 1 * backbone_clashes + 1 * clashes + 1 * sidechain_clashes + 1 * break + 1 * hbond_count + 1 * hbond_dist + 1 * hbond_geom + 1 * hbond_geom_backbone + 1 * hbond_geom_beta + 1 * hbond_geom_beta_pair + 1 * maybe_metal + 1 * maybe_ssbond + 1 * knot + 1 * deep_knot + 1 * missing_atoms + 1 * is_align ) # 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 CAContact CBContact contact contact_order wet6.5 dry5 dry6.5 dry8 dry12 near_backbone way_back CB_14 alpha alpha_prev bystroff phobic_fit phobic_norm phobic_radius radius_fit radius_norm radius sidechain old_n_ca_c n_ca_c bad_peptide soft_clashes backbone_clashes clashes sidechain_clashes break hbond_count hbond_dist hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair maybe_metal maybe_ssbond knot deep_knot missing_atoms is_align 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 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 10N 2i6dA 250 -9.3228 -9.7638 -9.7008 -0.8843 0.5407 3.1475 3.1179 3.2086 3.4161 1.6290 1.6651 1.3370 1.2036 1.1784 -0.2639 3.5416 3.4817 22.0498 5.0691 3.7571 23.7938 -4.3053 0.2187 1.1036 0.3488 -0.0040 0.0000 0.0079 0.0079 0.0000 -0.8386 -2.8520 -0.6716 -0.4065 -0.1445 -0.1179 0.0000 0.0000 1.0000 1.0000 30.0000 0.0000 80.9626 -1.0000 -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 -879.0000 T0378TS556_2-scwrl 250 -9.8346 -10.1969 -9.8898 -0.8442 0.5634 3.2152 3.2429 3.3748 3.5420 1.7686 1.8251 1.3882 1.2228 1.1584 -0.1783 1.5246 3.0674 19.4257 1.3488 3.1674 20.0590 -5.0805 0.3644 2.6623 0.1703 0.2928 0.0354 0.6693 0.3976 0.0000 -0.6535 -1.9951 -0.4787 -0.3584 -0.1195 -0.0986 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 47.4075 -0.5544 -0.5352 -0.8233 -0.6909 -0.7569 -0.7597 -0.8931 -0.7967 1.0000 0.3900 3.6009 1.2812 2.7845 1.0241 -75.5000 -70.8987 0.0000 -145.0907 T0378TS556_2 250 -9.8346 -10.1969 -9.8583 -0.8355 0.5648 3.2143 3.2098 3.3669 3.5431 1.7686 1.8251 1.3882 1.2228 1.1584 -0.1783 1.5470 3.0718 19.4538 1.3801 3.1720 20.0886 -4.5143 0.3644 2.6623 0.1703 0.0826 0.0354 0.3268 0.1339 0.0000 -0.6535 -2.0101 -0.4823 -0.3584 -0.1195 -0.0986 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 47.2600 -0.5457 -0.5446 -0.8045 -0.7030 -0.7569 -0.7597 -0.8931 -0.7967 1.0000 0.3900 3.5772 1.2746 2.7845 1.0241 -75.5000 -70.8987 0.0000 -145.0197 T0378TS556_3-scwrl 250 -9.8583 -10.2913 -10.0236 -0.8466 0.5688 3.2098 3.1972 3.3606 3.5127 1.7679 1.8212 1.3843 1.1712 1.1329 -0.1959 1.4407 3.0508 19.3209 1.2591 3.1539 19.9740 -5.1227 0.3471 2.7100 0.1673 0.2893 0.0236 0.6654 0.4055 0.0000 -0.6850 -2.1299 -0.5092 -0.3723 -0.1237 -0.1019 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 46.5138 -0.5443 -0.5352 -0.8340 -0.6628 -0.7611 -0.7597 -0.9059 -0.7840 1.0000 0.3926 3.6685 1.2998 2.8447 1.0455 -75.5000 -70.8542 0.0000 -141.9064 T0378TS556_3 250 -9.8583 -10.2913 -9.8898 -0.8297 0.5677 3.1864 3.1698 3.3384 3.5167 1.7679 1.8212 1.3843 1.1712 1.1329 -0.1959 1.4740 3.0574 19.3625 1.3104 3.1616 20.0226 -4.6030 0.3471 2.7100 0.1673 0.0962 0.0236 0.3740 0.1693 0.0000 -0.6969 -2.1674 -0.5163 -0.3723 -0.1237 -0.1019 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 46.5260 -0.5394 -0.5446 -0.8212 -0.6629 -0.7611 -0.7597 -0.9059 -0.7840 1.0000 0.3926 3.6492 1.2945 2.8447 1.0455 -75.5000 -70.8542 0.0000 -141.6818 T0378TS556_1-scwrl 250 -9.8031 -10.2126 -9.8898 -0.8545 0.5602 3.2553 3.2389 3.3998 3.5341 1.7694 1.8284 1.3992 1.1659 1.1284 -0.1979 1.4823 3.0590 19.3729 1.2806 3.1571 19.9943 -5.1254 0.3442 2.6021 0.1668 0.3173 0.0236 0.6811 0.4449 0.0000 -0.6969 -2.1970 -0.5138 -0.3668 -0.1210 -0.1004 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 46.5352 -0.5620 -0.5493 -0.8196 -0.6648 -0.7547 -0.7519 -0.9085 -0.7760 1.0000 0.3938 3.7094 1.3109 2.8342 1.0417 -74.6000 -70.1822 0.0000 -140.5770 T0378TS556_1 250 -9.8031 -10.2126 -9.7795 -0.8453 0.5604 3.2416 3.2150 3.3703 3.5341 1.7694 1.8284 1.3992 1.1659 1.1284 -0.1979 1.5346 3.0694 19.4383 1.3528 3.1680 20.0627 -4.6374 0.3442 2.6021 0.1668 0.1088 0.0236 0.3740 0.1693 0.0000 -0.6890 -2.1353 -0.5074 -0.3668 -0.1210 -0.1004 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 46.6404 -0.5367 -0.5399 -0.8038 -0.6609 -0.7547 -0.7519 -0.9085 -0.7760 1.0000 0.3938 3.6434 1.2929 2.8342 1.0417 -74.6000 -70.1822 0.0000 -138.4852 T0378TS556_4-scwrl 250 -9.7953 -10.1811 -9.8425 -0.8391 0.5679 3.2639 3.2523 3.4045 3.5327 1.7483 1.8056 1.3890 1.1758 1.1339 -0.1944 1.3618 3.0353 19.2224 1.1450 3.1369 19.8659 -5.1901 0.3429 2.7547 0.1729 0.2976 0.0236 0.6732 0.4528 0.0024 -0.7362 -2.2738 -0.5315 -0.3625 -0.1199 -0.1013 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 47.6123 -0.5824 -0.5728 -0.8267 -0.6703 -0.7549 -0.7674 -0.9256 -0.7857 1.0000 0.3908 4.0500 1.3987 3.4087 1.2263 -73.8000 -69.3353 0.0000 -134.1772 T0378TS556_4 250 -9.7953 -10.1811 -9.8110 -0.8337 0.5668 3.2255 3.2190 3.3912 3.5347 1.7483 1.8056 1.3890 1.1758 1.1339 -0.1944 1.3911 3.0410 19.2590 1.1727 3.1410 19.8921 -4.5754 0.3429 2.7547 0.1729 0.0837 0.0236 0.3268 0.1575 0.0024 -0.6890 -2.1355 -0.5070 -0.3625 -0.1199 -0.1013 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 47.6641 -0.5558 -0.5681 -0.8239 -0.7035 -0.7549 -0.7674 -0.9256 -0.7857 1.0000 0.3908 4.0576 1.4006 3.4087 1.2263 -73.8000 -69.3353 0.0000 -134.0646 T0378TS556_5-scwrl 250 -9.8110 -10.1496 -9.8189 -0.8366 0.5717 3.2211 3.2617 3.3929 3.5245 1.7782 1.8231 1.3847 1.1977 1.1769 -0.1510 1.3492 3.0328 19.2067 1.1381 3.1358 19.8593 -5.0944 0.3381 2.7349 0.1715 0.2697 0.0197 0.6181 0.4055 0.0000 -0.6850 -2.0774 -0.4972 -0.3539 -0.1201 -0.0990 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 46.8577 -0.5205 -0.5211 -0.8527 -0.6491 -0.7507 -0.7442 -0.9348 -0.7869 1.0000 0.3880 3.9812 1.3816 3.2439 1.1768 -75.1000 -70.5212 0.0000 -133.7022 T0378TS556_5 250 -9.8110 -10.1496 -9.7795 -0.8366 0.5706 3.2016 3.2323 3.3743 3.5264 1.7782 1.8231 1.3847 1.1977 1.1769 -0.1510 1.3719 3.0373 19.2350 1.1637 3.1397 19.8836 -4.6054 0.3381 2.7349 0.1715 0.0760 0.0197 0.3150 0.1693 0.0000 -0.7087 -2.1701 -0.5222 -0.3539 -0.1201 -0.0990 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 46.5539 -0.5230 -0.5305 -0.8068 -0.6348 -0.7507 -0.7442 -0.9348 -0.7869 1.0000 0.3880 3.9346 1.3698 3.2439 1.1768 -75.1000 -70.5212 0.0000 -131.7038 T0378TS418_1 250 -9.8898 -10.0630 -9.8740 -0.8241 0.5855 3.1961 3.2265 3.4234 3.5439 1.7640 1.8002 1.3728 1.2431 1.2325 -0.1657 1.7709 3.1162 19.7347 1.4732 3.1860 20.1769 -2.2590 0.3818 2.8790 0.1822 0.0702 0.0354 0.3780 0.2205 0.0026 -0.6890 -2.1475 -0.5105 -0.3480 -0.1233 -0.0955 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 52.5222 -0.5337 -0.5258 -0.8044 -0.6437 -0.6892 -0.7209 -0.8861 -0.7881 1.0000 0.4416 4.2051 1.4363 3.5128 1.2564 -73.8000 -69.2943 0.0000 -113.0307 T0378TS050_1-scwrl 250 -9.9606 -10.2677 -9.9134 -0.8493 0.5722 3.2303 3.2333 3.3993 3.5210 1.7564 1.7702 1.3848 1.2345 1.1755 -0.1581 1.7152 3.1051 19.6648 1.4200 3.1780 20.1265 -4.7208 0.4229 3.3365 0.1895 0.2145 0.0709 0.6260 0.3386 0.0032 -0.6614 -1.9843 -0.4774 -0.3353 -0.1218 -0.0958 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 52.4895 -0.4711 -0.4930 -0.8027 -0.6250 -0.6631 -0.7132 -0.9085 -0.7931 1.0000 0.4292 4.1407 1.4209 3.3453 1.2075 -74.0000 -69.4381 0.0000 -112.0081 T0378TS213_1-scwrl 250 -9.9606 -10.2677 -9.9134 -0.8493 0.5722 3.2303 3.2333 3.3993 3.5210 1.7564 1.7702 1.3848 1.2345 1.1755 -0.1581 1.7152 3.1051 19.6648 1.4200 3.1780 20.1265 -4.7208 0.4229 3.3365 0.1895 0.2145 0.0709 0.6260 0.3386 0.0032 -0.6614 -1.9843 -0.4774 -0.3353 -0.1218 -0.0958 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 52.4895 -0.4711 -0.4930 -0.8027 -0.6250 -0.6631 -0.7132 -0.9085 -0.7931 1.0000 0.4292 4.1407 1.4209 3.3453 1.2075 -74.0000 -69.4381 0.0000 -112.0081 T0378TS050_1 250 -9.9606 -10.2835 -9.8504 -0.8284 0.5695 3.2380 3.2306 3.4015 3.5392 1.7564 1.7702 1.3892 1.2345 1.1755 -0.1581 1.6764 3.0974 19.6160 1.3656 3.1699 20.0749 -2.3337 0.4229 3.3365 0.1895 0.0739 0.0709 0.4724 0.2480 0.0032 -0.7047 -2.0191 -0.4924 -0.3353 -0.1218 -0.0958 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 54.2844 -0.4653 -0.4883 -0.7975 -0.5810 -0.6631 -0.7132 -0.9085 -0.7931 1.0000 0.4292 4.1052 1.4123 3.3453 1.2075 -74.0000 -69.4381 0.0000 -109.3257 T0378TS213_1 250 -9.9606 -10.2835 -9.8504 -0.8284 0.5695 3.2380 3.2306 3.4015 3.5392 1.7564 1.7702 1.3892 1.2345 1.1755 -0.1581 1.6764 3.0974 19.6160 1.3656 3.1699 20.0749 -2.3337 0.4229 3.3365 0.1895 0.0739 0.0709 0.4724 0.2480 0.0032 -0.7047 -2.0191 -0.4924 -0.3353 -0.1218 -0.0958 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 54.2844 -0.4653 -0.4883 -0.7975 -0.5810 -0.6631 -0.7132 -0.9085 -0.7931 1.0000 0.4292 4.1052 1.4123 3.3453 1.2075 -74.0000 -69.4381 0.0000 -109.3257 T0378TS105_5-scwrl 250 -9.7165 -10.0236 -9.6142 -0.8514 0.5690 3.2474 3.2490 3.3427 3.5237 1.7202 1.7772 1.3942 1.2610 1.1964 -0.1897 1.5364 3.0697 19.4405 1.4002 3.1751 20.1077 -4.3177 0.3868 3.0436 0.1873 0.2279 0.0276 0.5472 0.3346 0.0091 -0.6181 -1.8607 -0.4350 -0.3107 -0.1166 -0.1010 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 51.7939 -0.5210 -0.5070 -0.8067 -0.6968 -0.7081 -0.7209 -0.8914 -0.8304 1.0000 0.4460 4.3153 1.4622 3.4091 1.2264 -68.7000 -65.3725 0.0000 -104.9940 T0378TS418_1-scwrl 250 -9.8898 -10.0472 -9.8583 -0.8697 0.5833 3.2001 3.2703 3.4018 3.5273 1.7640 1.8002 1.3746 1.2431 1.2325 -0.1657 1.7776 3.1175 19.7431 1.5028 3.1904 20.2050 -4.6608 0.3818 2.8790 0.1822 0.1848 0.0354 0.5276 0.2992 0.0026 -0.6890 -2.1719 -0.5086 -0.3480 -0.1233 -0.0955 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 50.5145 -0.4646 -0.4883 -0.7477 -0.5977 -0.6892 -0.7209 -0.8861 -0.7881 1.0000 0.4416 4.2101 1.4375 3.5128 1.2564 -73.8000 -69.2943 0.0000 -102.5266 T0378TS105_1-scwrl 250 -9.7165 -10.1260 -9.6535 -0.8500 0.5549 3.1988 3.2090 3.3470 3.5240 1.7294 1.7541 1.4029 1.3126 1.2528 -0.2493 1.4713 3.0568 19.3591 1.3365 3.1655 20.0473 -4.6604 0.4168 3.4555 0.1998 0.3349 0.0354 0.7835 0.4685 0.0061 -0.6496 -1.9287 -0.4567 -0.3240 -0.1153 -0.0956 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 53.4186 -0.4981 -0.5117 -0.8001 -0.6606 -0.7284 -0.7442 -0.8905 -0.8276 1.0000 0.4363 4.3253 1.4645 3.5313 1.2617 -67.9000 -64.3388 0.0000 -101.3016 T0378TS664_1-scwrl 250 -10.1102 -10.1969 -9.9055 -0.8611 0.5614 3.2175 3.2526 3.3971 3.5223 1.7331 1.7358 1.3786 1.3599 1.3198 -0.1402 1.7486 3.1117 19.7067 1.4549 3.1833 20.1596 -4.4668 0.2364 2.1785 0.2474 0.1502 0.0118 0.4134 0.2913 0.0024 -0.6063 -1.8316 -0.3977 -0.2944 -0.1010 -0.0760 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 47.1008 -0.4355 -0.4648 -0.7324 -0.6429 -0.6515 -0.7132 -0.8747 -0.8070 1.0000 0.4520 4.1622 1.4261 3.3573 1.2111 -73.6000 -69.1286 0.0000 -100.3336 T0378TS214_1-scwrl 250 -9.9843 -10.3386 -9.8898 -0.9168 0.5746 3.3330 3.2507 3.3698 3.5173 1.7631 1.7803 1.3689 1.3377 1.3393 -0.0711 1.1693 2.9974 18.9824 0.9015 3.1004 19.6350 -3.7510 0.5321 4.2976 0.2445 0.3602 0.2126 0.9055 0.3661 0.0558 -0.5669 -1.5720 -0.3865 -0.2649 -0.0948 -0.0840 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 57.6648 -0.4999 -0.4695 -0.8369 -0.7042 -0.6993 -0.6589 -0.9321 -0.8500 1.0000 0.4867 4.1331 1.4190 3.3233 1.2010 -70.3000 -65.5996 0.0000 -99.7909 T0378TS536_2 250 -9.4016 -9.8976 -9.6063 -0.8617 0.5670 3.2272 3.2726 3.4726 3.6149 1.7757 1.8256 1.4318 1.3170 1.2900 -0.1571 1.7369 3.1094 19.6920 1.5199 3.1930 20.2213 -2.4570 0.3934 3.0140 0.1927 0.0807 0.0276 0.4685 0.2795 0.0051 -0.6732 -2.0287 -0.4765 -0.3407 -0.1339 -0.1120 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 54.6383 -0.5366 -0.5023 -0.7641 -0.6331 -0.7198 -0.7209 -0.8783 -0.7881 1.0000 0.4676 4.4025 1.4822 3.5386 1.2637 -70.8000 -66.2642 0.0000 -96.6437 T0378TS338_3-scwrl 250 -9.8425 -10.2441 -9.9370 -0.8809 0.5740 3.1316 3.1432 3.3234 3.4914 1.7389 1.7937 1.3822 1.2811 1.2158 -0.1807 1.5845 3.0792 19.5008 1.3117 3.1618 20.0238 -4.7326 0.3266 2.5926 0.1846 0.1952 0.0236 0.5394 0.3307 0.0063 -0.7008 -2.0857 -0.4830 -0.3347 -0.1196 -0.1002 0.0000 0.0000 1.0000 1.0000 0.0000 1.0000 47.6650 -0.5276 -0.4836 -0.7226 -0.5988 -0.7666 -0.6977 -0.8287 -0.7200 1.0000 0.4543 4.1823 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