# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 30 * dry6.5(6.5) + 25 * dry8(8) + 5 * dry12(12) + 2 * phobic_fit + 5 * sidechain + 5 * n_ca_c + 10 * bad_peptide + 5 * bystroff + 40 * soft_clashes + 2 * backbone_clashes + 100 * break + 50 * constraints + 7 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms + 0.5 * maybe_metal + 1 * maybe_ssbond ) name length wet6.5 near_backbone way_back dry5 dry6.5 dry8 dry12 phobic_fit sidechain n_ca_c bad_peptide bystroff soft_clashes backbone_clashes break constraints hbond_geom hbond_geom_backbone hbond_geom_beta hbond_geom_beta_pair missing_atoms maybe_metal maybe_ssbond 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 T0368.try32-opt2.pdb.gz 182 0.5313 1.5895 1.6650 2.8570 2.8807 3.2144 3.4949 1.0820 -6.2035 0.2965 0.1338 -0.0605 0.0806 0.0440 0.0061 -0.9914 -0.7189 -0.6098 -0.0070 0.0000 0.0000 -1.0385 0.0000 167.3765 T0368.try31-opt2.pdb.gz 182 0.5307 1.6107 1.6790 2.8539 2.8979 3.2026 3.4788 0.8124 -6.2909 0.2570 0.1349 -0.0653 0.0953 0.0330 0.0142 -0.9891 -0.7024 -0.6096 -0.0075 0.0000 0.0000 -0.9661 0.0000 168.0664 T0368.try31-opt1.pdb.gz 182 0.5369 1.6105 1.6891 2.8639 2.9042 3.2101 3.4856 0.8278 -6.2363 0.2628 0.1344 -0.0653 0.1201 0.0385 0.0115 -0.9886 -0.7084 -0.6151 -0.0074 0.0000 0.0000 -0.9645 0.0000 169.7633 T0368.try32-opt1.pdb.gz 182 0.5368 1.5943 1.6671 2.8773 2.8904 3.2271 3.5036 1.1183 -6.1266 0.3000 0.1345 -0.0605 0.1032 0.0549 0.0075 -0.9890 -0.7019 -0.6051 -0.0064 0.0000 0.0000 -1.0406 0.0000 170.3088 T0368.try29-opt2.pdb.gz 182 0.5378 1.6065 1.6893 2.8623 2.9079 3.2221 3.4881 0.8838 -6.2205 0.2714 0.1344 -0.0614 0.1409 0.0275 0.0114 -0.9891 -0.6982 -0.6120 -0.0070 0.0000 0.0000 -0.9452 0.0000 171.3102 T0368.try30-opt2.pdb.gz 182 0.5346 1.5857 1.6715 2.8837 2.8925 3.2263 3.5033 1.1220 -6.1014 0.2897 0.1382 -0.0605 0.1149 0.0495 0.0110 -0.9881 -0.6981 -0.6057 -0.0062 0.0000 0.0000 -1.0428 0.0000 171.3943 T0368.try30-opt2.unpack.pdb.gz 182 0.5346 1.5857 1.6715 2.8837 2.8925 3.2263 3.5033 1.1220 -6.1014 0.2897 0.1382 -0.0605 0.1149 0.0495 0.0110 -0.9881 -0.6981 -0.6057 -0.0062 0.0000 0.0000 -1.0428 0.0000 171.3943 T0368.try30-opt1.pdb.gz 182 0.5458 1.5836 1.6785 2.9244 2.9368 3.2374 3.5080 1.1677 -5.9818 0.3001 0.1536 -0.0553 0.1849 0.0604 0.0140 -0.9850 -0.6888 -0.6070 -0.0059 0.0000 0.0000 -1.0362 0.0000 178.0872 T0368.try29-opt1.pdb.gz 182 0.5469 1.5949 1.6991 2.8913 2.9426 3.2688 3.5051 1.0133 -6.1086 0.3111 0.1404 -0.0543 0.1993 0.0330 0.0114 -0.9913 -0.6907 -0.6078 -0.0040 0.0000 0.0000 0.0000 0.0000 178.2382 T0368.try30-opt2.unpack.gromacs0.pdb.gz 182 0.5357 1.5838 1.6819 2.9286 2.9259 3.2390 3.5041 1.1215 -5.4926 0.1683 0.2316 -0.0537 0.0351 0.0165 0.0375 -0.9529 -0.6955 -0.5878 -0.0055 0.0000 0.0000 -0.9514 0.0000 178.2748 tr368.with.ligand.renum.pdb 182 0.5469 1.5930 1.7088 3.0488 3.0941 3.3524 3.5098 1.2245 -5.9072 0.2870 0.1879 -0.0467 0.4233 0.0275 0.0373 -0.9521 -0.6988 -0.6100 -0.0033 0.0000 0.0000 0.0000 0.0000 202.5786 T0368.try30-opt2.repack-nonPC.pdb.gz 182 0.5454 1.5857 1.6715 2.9102 2.9480 3.2398 3.5102 1.1496 -5.9183 0.2897 0.1382 -0.0605 0.0970 0.0495 0.0110 -0.4100 -0.6822 -0.6057 -0.0062 0.0000 0.0000 -1.0428 0.0000 203.2583 T0368.try32-opt2.repack-nonPC.pdb.gz 182 0.5354 1.5895 1.6650 2.9065 2.9658 3.2472 3.5118 1.1485 -6.1393 0.2965 0.1338 -0.0605 0.0903 0.0440 0.0061 -0.3686 -0.6963 -0.6098 -0.0070 0.0000 0.0000 -1.0385 0.0000 203.7797 T0368.try31-opt2.repack-nonPC.pdb.gz 182 0.5530 1.6107 1.6790 2.9047 2.9685 3.2682 3.5042 0.8607 -6.2023 0.2570 0.1349 -0.0653 0.0889 0.0330 0.0142 -0.3592 -0.6980 -0.6096 -0.0075 0.0000 0.0000 -0.9661 0.0000 204.8573 T0368.try30-opt2.unpack.gromacs0.repack-nonPC.pdb.gz 182 0.5485 1.5838 1.6819 2.9181 2.9657 3.2519 3.5109 1.1458 -5.6339 0.1683 0.2316 -0.0537 0.0230 0.0165 0.0375 -0.3948 -0.6655 -0.5878 -0.0055 0.0000 0.0000 -0.9514 0.0000 206.8334 T0368.try29-opt2.repack-nonPC.pdb.gz 182 0.5539 1.6065 1.6893 2.9362 2.9837 3.2687 3.5116 0.9190 -6.0907 0.2714 0.1344 -0.0614 0.1237 0.0275 0.0114 -0.3381 -0.7000 -0.6120 -0.0070 0.0000 0.0000 -0.9452 0.0000 208.7892 T0368.try32-opt2.gromacs0.pdb.gz 182 0.5354 1.5921 1.6779 2.9330 2.9212 3.2363 3.4961 1.0686 -4.4870 1.0507 0.2993 -0.0429 0.1871 0.1538 0.1103 -0.6971 -0.6894 -0.5759 -0.0061 0.0000 0.0000 -0.9425 0.0000 214.7383 T0368.try30-opt2.gromacs0.pdb.gz 182 0.5370 1.5825 1.6811 2.9558 2.9396 3.2644 3.5059 1.1085 -4.5607 1.0116 0.3040 -0.0429 0.1871 0.1593 0.1240 -0.6828 -0.6753 -0.5730 -0.0055 0.0000 0.0000 -0.9622 0.0000 218.1916 T0368.try31-opt2.gromacs0.pdb.gz 182 0.5389 1.6016 1.6944 2.9368 2.9188 3.2361 3.4792 0.7975 -4.2916 1.0338 0.3182 -0.0411 0.1846 0.1923 0.1271 -0.6445 -0.6530 -0.5611 -0.0068 0.0000 0.0000 -0.8698 0.0000 220.0569 T0368.try30-opt1-scwrl.pdb.gz 182 0.5485 1.5836 1.6785 2.9560 2.9835 3.2825 3.5222 1.1656 -6.3100 0.3001 0.1536 -0.0553 0.2782 0.0604 0.0140 -0.2555 -0.6813 -0.6070 -0.0059 0.0000 0.0000 0.0000 0.0000 220.3334 T0368.try29-opt1-scwrl.pdb.gz 182 0.5566 1.5949 1.6991 2.9519 3.0035 3.3117 3.5253 1.0163 -6.3908 0.3111 0.1404 -0.0543 0.3019 0.0330 0.0114 -0.2489 -0.6760 -0.6078 -0.0040 0.0000 0.0000 0.0000 0.0000 222.2134 T0368.try31-opt1-scwrl.pdb.gz 182 0.5625 1.6105 1.6891 2.9543 2.9943 3.2897 3.5142 0.8730 -6.5355 0.2628 0.1344 -0.0653 0.3284 0.0385 0.0115 -0.2204 -0.6992 -0.6151 -0.0074 0.0000 0.0000 0.0000 0.0000 222.2216 T0368.try32-opt1-scwrl.pdb.gz 182 0.5519 1.5943 1.6671 2.9530 2.9813 3.2811 3.5231 1.1222 -6.4106 0.3000 0.1345 -0.0605 0.2543 0.0549 0.0075 -0.1591 -0.6894 -0.6051 -0.0064 0.0000 0.0000 0.0000 0.0000 222.5808 T0368.try29-opt2.gromacs0.pdb.gz 182 0.5383 1.5968 1.6844 2.9455 2.9331 3.2559 3.4969 0.8699 -4.1338 1.0292 0.3141 -0.0398 0.2009 0.1978 0.1198 -0.6013 -0.6561 -0.5674 -0.0066 0.0000 0.0000 -0.8608 0.0000 224.0129 T0368.try32-opt2.gromacs0.repack-nonPC.pdb.gz 182 0.5497 1.5921 1.6779 2.9422 2.9816 3.2721 3.5197 1.0807 -4.6403 1.0507 0.2993 -0.0429 0.1942 0.1538 0.1103 -0.5497 -0.6517 -0.5759 -0.0061 0.0000 0.0000 -0.9425 0.0000 225.0912 T0368.try30-opt2.gromacs0.repack-nonPC.pdb.gz 182 0.5541 1.5825 1.6811 2.9310 2.9670 3.2734 3.5188 1.0949 -4.7288 1.0116 0.3040 -0.0429 0.1762 0.1593 0.1240 -0.5298 -0.6553 -0.5730 -0.0055 0.0000 0.0000 -0.9622 0.0000 225.6691 T0368.try28-opt1.pdb.gz 179 0.5460 1.5718 1.6324 2.8670 2.9457 3.2988 3.5028 0.1112 -6.3134 0.2474 0.3588 -0.0636 0.1638 0.0220 0.0126 -0.4979 -0.6734 -0.5954 -0.0033 0.0000 25.0000 0.0000 0.0000 225.8651 T0368.try28-opt1-scwrl.pdb.gz 179 0.5498 1.5718 1.6324 2.8583 2.9562 3.3082 3.5065 0.1379 -6.4118 0.2474 0.3588 -0.0636 0.2160 0.0220 0.0126 -0.5024 -0.6639 -0.5954 -0.0033 0.0000 25.0000 0.0000 0.0000 227.8468 T0368.try29-opt2.gromacs0.repack-nonPC.pdb.gz 182 0.5526 1.5968 1.6844 2.9779 2.9814 3.2718 3.5112 0.9044 -4.2276 1.0292 0.3141 -0.0398 0.2075 0.1978 0.1198 -0.4969 -0.6571 -0.5674 -0.0066 0.0000 0.0000 -0.8608 0.0000 231.7100 T0368.try31-opt2.gromacs0.repack-nonPC.pdb.gz 182 0.5492 1.6016 1.6944 2.9721 2.9707 3.2585 3.4954 0.8755 -4.3148 1.0338 0.3182 -0.0411 0.2059 0.1923 0.1271 -0.3652 -0.6399 -0.5611 -0.0068 0.0000 0.0000 -0.8698 0.0000 237.8862 T0368.try28-opt2.pdb.gz 179 0.5351 1.5731 1.6241 2.8064 2.8763 3.2265 3.4618 -0.1610 -6.2507 0.2239 0.3480 -0.0683 0.1081 0.0385 0.0099 0.2460 -0.6678 -0.5965 -0.0039 0.0000 25.0000 0.0000 0.0000 254.9063 T0368.try28-opt2.gromacs0.pdb.gz 179 0.5345 1.5806 1.6280 2.8096 2.8972 3.2442 3.4668 -0.1691 -4.9549 0.6749 0.4916 -0.0485 0.1297 0.0879 0.0752 0.2156 -0.6297 -0.5557 -0.0037 0.0000 25.0000 0.0000 0.0000 273.0131 T0368.try28-opt2.repack-nonPC.pdb.gz 179 0.5482 1.5731 1.6241 2.8615 2.8998 3.2558 3.4752 -0.1050 -6.0578 0.2239 0.3480 -0.0683 0.0828 0.0385 0.0099 0.7626 -0.6612 -0.5965 -0.0039 0.0000 25.0000 0.0000 0.0000 283.3723 T0368.try28-opt2.gromacs0.repack-nonPC.pdb.gz 179 0.5526 1.5806 1.6280 2.8166 2.9185 3.2776 3.4746 -0.1080 -5.0088 0.6749 0.4916 -0.0485 0.0753 0.0879 0.0752 1.3996 -0.6261 -0.5557 -0.0037 0.0000 25.0000 0.0000 0.0000 331.8029 T0368.try27-opt2.gromacs0.pdb.gz 179 0.5482 1.6027 1.6339 2.8473 2.8934 3.2690 3.4830 -0.1115 -4.8456 1.0140 0.4923 -0.0512 0.1395 0.1593 0.0857 33.5161 -0.6527 -0.5880 -0.0083 0.0000 25.0000 0.0000 0.0000 1942.7515 T0368.try27-opt2.pdb.gz 179 0.5467 1.5796 1.6053 2.7954 2.8594 3.2414 3.4811 -0.1020 -6.3279 0.2375 0.3463 -0.0536 0.1036 0.0549 0.0180 34.3242 -0.6931 -0.6216 -0.0092 0.0000 25.0000 0.0000 0.0000 1958.5524 T0368.try27-opt1.pdb.gz 179 0.5495 1.5756 1.6188 2.8209 2.9207 3.2759 3.5100 0.0604 -6.2398 0.2490 0.3551 -0.0555 0.1516 0.0495 0.0148 34.4698 -0.6885 -0.6171 -0.0088 0.0000 25.0000 0.0000 0.0000 1971.7431 T0368.try27-opt2.repack-nonPC.pdb.gz 179 0.5442 1.5796 1.6053 2.8216 2.8904 3.2680 3.4933 -0.0536 -6.1271 0.2375 0.3463 -0.0536 0.0866 0.0549 0.0180 34.6213 -0.6944 -0.6216 -0.0092 0.0000 25.0000 0.0000 0.0000 1975.8289 T0368.try27-opt2.gromacs0.repack-nonPC.pdb.gz 179 0.5461 1.6027 1.6339 2.8395 2.9249 3.2770 3.4904 -0.0522 -5.0579 1.0140 0.4923 -0.0512 0.1262 0.1593 0.0857 34.5743 -0.6493 -0.5880 -0.0083 0.0000 25.0000 0.0000 0.0000 1995.2473 T0368.try27-opt1-scwrl.pdb.gz 179 0.5589 1.5756 1.6188 2.8358 2.9340 3.2877 3.5123 0.0533 -6.3595 0.2490 0.3551 -0.0555 0.1951 0.0495 0.0148 35.2552 -0.7028 -0.6171 -0.0088 0.0000 25.0000 0.0000 0.0000 2013.1126 T0368.try33-opt2.gromacs0.pdb.gz 182 0.5140 1.5508 1.6061 2.8438 2.8853 3.2365 3.5350 1.1502 -5.4314 0.1832 0.2494 -0.0543 0.0139 0.0110 0.0307 44.1112 -0.6576 -0.5826 -0.0063 0.0000 0.0000 -0.8179 0.0000 2427.6397 T0368.try33-opt2.pdb.gz 182 0.5136 1.5427 1.5979 2.8085 2.8635 3.2258 3.5368 1.1522 -6.1577 0.2109 0.1529 -0.0584 0.0401 0.0275 0.0190 44.2434 -0.6524 -0.5904 -0.0061 0.0000 0.0000 -0.9977 0.0000 2428.0343 T0368.try33-opt2.repack-nonPC.pdb.gz 182 0.5369 1.5427 1.5979 2.8508 2.9290 3.2834 3.5533 1.1671 -6.2149 0.2109 0.1529 -0.0584 0.0467 0.0275 0.0190 44.9972 -0.6488 -0.5904 -0.0061 0.0000 0.0000 -0.9977 0.0000 2470.2284 T0368.try33-opt1.pdb.gz 182 0.5275 1.5448 1.6052 2.8558 2.9054 3.2576 3.5474 1.2180 -6.0095 0.2388 0.1824 -0.0616 0.0540 0.0330 0.0195 45.1023 -0.6532 -0.5912 -0.0064 0.0000 0.0000 -0.9337 0.0000 2475.9626 T0368.try33-opt1-scwrl.pdb.gz 182 0.5477 1.5448 1.6052 2.9570 2.9474 3.3144 3.5572 1.2502 -6.4099 0.2388 0.1824 -0.0616 0.3063 0.0330 0.0195 45.2155 -0.6610 -0.5912 -0.0064 0.0000 0.0000 0.0000 0.0000 2494.7355 T0368.try33-opt2.gromacs0.repack-nonPC.pdb.gz 182 0.5393 1.5508 1.6061 2.8513 2.9273 3.2699 3.5535 1.2218 -5.7237 0.1832 0.2494 -0.0543 0.0244 0.0110 0.0307 47.2819 -0.6624 -0.5826 -0.0063 0.0000 0.0000 -0.8179 0.0000 2587.9141