# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 20 * dry5(5) + 25 * dry6.5(6.5) + 20 * dry8(8) + 5 * dry12(12) + 3 * phobic_fit + 4 * sidechain + 10 * n_ca_c + 12 * bad_peptide + 5 * bystroff + 40 * soft_clashes + 2 * backbone_clashes + 100 * break + 2 * pred_alpha2k + 2 * pred_alpha04 + 2 * pred_alpha06 + 10 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 1 * missing_atoms + 0 * maybe_metal + 0 * 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 pred_alpha2k pred_alpha04 pred_alpha06 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 10N 10N 10N T0370.try44-opt2.pdb.gz 154 0.5406 1.6436 1.6278 2.9038 2.9779 3.3218 3.5437 -0.1325 -5.2432 0.3378 0.1234 -0.1307 0.1021 0.0130 0.0308 0.3016 0.2316 0.1822 0.1024 -0.6595 -0.5051 -0.2248 -0.1939 0.0000 0.0000 0.0000 194.6422 T0370.try44-opt1.pdb.gz 154 0.5385 1.6433 1.6359 2.9113 2.9869 3.3301 3.5488 -0.1231 -5.1557 0.3506 0.1229 -0.1273 0.1005 0.0065 0.0300 0.3174 0.2642 0.2224 0.0945 -0.6478 -0.5028 -0.2234 -0.1937 0.0000 0.0000 0.0000 195.8481 T0370.try41-opt2.pdb.gz 154 0.5358 1.6462 1.6306 2.9083 3.0042 3.3422 3.5495 -0.1221 -5.2721 0.3599 0.1246 -0.1353 0.1189 0.0130 0.0346 0.3050 0.2355 0.1871 0.0979 -0.6338 -0.4960 -0.2231 -0.1932 0.0000 0.0000 0.0000 197.3176 T0370.try45-opt1.pdb 154 0.5311 1.6596 1.6326 2.9000 2.9952 3.3093 3.5132 -0.1947 -5.1359 0.3503 0.1179 -0.1323 0.1272 0.0260 0.0333 0.2909 0.2458 0.1958 0.0799 -0.6293 -0.4886 -0.2187 -0.1848 0.0000 0.0000 0.0000 197.4823 T0370.try39-opt2.pdb.gz 154 0.5302 1.6651 1.6305 2.8929 3.0019 3.3083 3.5116 -0.2032 -5.1660 0.3611 0.1243 -0.1316 0.1347 0.0260 0.0389 0.2793 0.2222 0.1674 0.0858 -0.6270 -0.4860 -0.2193 -0.1851 0.0000 0.0000 0.0000 198.2904 T0370.try43-opt2.gromacs0.repack-nonPC.pdb.gz 154 0.5621 1.6436 1.6278 2.9782 3.0479 3.3532 3.5581 -0.1173 -5.2947 0.3378 0.1234 -0.1307 0.1212 0.0130 0.0308 0.3016 0.2316 0.1822 0.1041 -0.6552 -0.5051 -0.2248 -0.1939 0.0000 0.0000 0.0000 199.5451 T0370.try37-opt2.pdb.gz 154 0.5346 1.6494 1.6210 2.9305 3.0108 3.3172 3.4718 -0.2860 -5.2053 0.3497 0.1281 -0.1466 0.1272 0.0260 0.0425 0.3726 0.3003 0.2765 0.2283 -0.6195 -0.4599 -0.2304 -0.1890 0.0000 0.0000 0.0000 200.0357 T0370.try41-opt1.pdb.gz 154 0.5367 1.6568 1.6329 2.9165 3.0251 3.3649 3.5676 -0.0815 -5.0922 0.3614 0.1211 -0.1291 0.1200 0.0130 0.0346 0.3484 0.2825 0.2439 0.0930 -0.6325 -0.4900 -0.2192 -0.1847 0.0000 0.0000 0.0000 200.8661 T0370.try31-opt2.pdb.gz 154 0.5107 1.6310 1.6231 2.9372 3.0031 3.3302 3.5113 0.0515 -4.5387 0.3557 0.1212 -0.1531 0.0565 0.0130 0.0274 0.5710 0.3907 0.2879 1.1677 -0.6272 -0.4812 -0.2809 -0.2445 0.0000 0.0000 0.0000 200.9235 T0370.try41-opt2.repack-nonPC.pdb.gz 154 0.5626 1.6462 1.6306 2.9847 3.0503 3.3735 3.5666 -0.0816 -5.3145 0.3599 0.1246 -0.1353 0.1193 0.0130 0.0346 0.3050 0.2355 0.1871 0.1013 -0.6441 -0.4960 -0.2231 -0.1932 0.0000 0.0000 0.0000 201.0646 T0370.try39-opt2.repack-nonPC.pdb.gz 154 0.5465 1.6651 1.6305 2.9837 3.0515 3.3415 3.5250 -0.1663 -5.0761 0.3611 0.1243 -0.1316 0.1245 0.0260 0.0389 0.2793 0.2222 0.1674 0.0951 -0.6362 -0.4860 -0.2193 -0.1851 0.0000 0.0000 0.0000 202.4328 T0370.try31-opt1.pdb.gz 154 0.5173 1.6394 1.6279 2.9494 3.0303 3.3379 3.5131 0.0642 -4.5778 0.3681 0.1219 -0.1347 0.0588 0.0065 0.0285 0.5708 0.3906 0.2878 1.1630 -0.6148 -0.4773 -0.2794 -0.2445 0.0000 0.0000 0.0000 202.5910 T0370.try30-opt2.pdb.gz 154 0.5102 1.6290 1.6040 2.9387 3.0771 3.3693 3.5500 0.1874 -4.6565 0.3694 0.1202 -0.1414 0.0547 0.0065 0.0308 0.5216 0.3308 0.2135 1.1291 -0.6167 -0.4931 -0.2799 -0.2446 0.0000 0.0000 0.0000 203.2498 chimera30-33-30.pdb~ 154 0.5101 1.6291 1.6040 2.9392 3.0771 3.3698 3.5500 0.1874 -4.6565 0.3686 0.1201 -0.1414 0.0547 0.0065 0.0308 0.5208 0.3309 0.2141 1.1291 -0.6167 -0.4931 -0.2799 -0.2446 0.0000 0.0000 0.0000 203.2632 chimera30-33.pdb~ 154 0.5101 1.6291 1.6040 2.9392 3.0771 3.3698 3.5500 0.1874 -4.6565 0.3686 0.1201 -0.1414 0.0547 0.0065 0.0308 0.5208 0.3309 0.2141 1.1291 -0.6167 -0.4931 -0.2799 -0.2446 0.0000 0.0000 0.0000 203.2632 T0370.try42-opt2.pdb.gz 154 0.5504 1.6412 1.6023 2.9042 3.0191 3.3611 3.5913 -0.2513 -5.2020 0.4005 0.1514 -0.1082 0.1531 0.0584 0.0682 0.2686 0.2374 0.2028 0.1534 -0.6481 -0.5020 -0.2253 -0.1952 0.0000 0.0000 0.0000 203.8964 T0370.try44-opt2.gromacs0.pdb.gz 154 0.5422 1.6918 1.6296 2.9821 3.0122 3.3398 3.5486 -0.1302 -3.9628 0.2076 0.2486 -0.0727 0.0177 0.0130 0.0355 0.7533 0.8105 0.8667 0.0970 -0.6655 -0.4960 -0.2234 -0.1923 0.0000 0.0000 0.0000 204.1089 T0370.try41-opt2.gromacs0.pdb.gz 154 0.5399 1.7102 1.6351 2.9803 3.0428 3.3519 3.5507 -0.1248 -3.9886 0.2161 0.2457 -0.1010 0.0190 0.0130 0.0234 0.7732 0.8266 0.8809 0.0947 -0.6331 -0.4864 -0.2228 -0.1931 0.0000 0.0000 0.0000 204.1122 T0370.try43-opt2.pdb.gz 154 0.5142 1.6402 1.6030 2.9388 3.0433 3.3710 3.5641 0.2227 -5.0144 0.3581 0.1201 -0.1175 0.1045 0.0065 0.0338 0.4875 0.3044 0.2052 1.0003 -0.5883 -0.4742 -0.2673 -0.2344 0.0000 0.0000 0.0000 204.1460 T0370.try39-opt1.pdb.gz 154 0.5382 1.6680 1.6358 2.9348 3.0163 3.3218 3.5159 -0.1978 -4.8059 0.3673 0.1191 -0.0923 0.2122 0.0260 0.0307 0.3305 0.3021 0.3051 0.0920 -0.6165 -0.4747 -0.2196 -0.1850 0.0000 0.0000 0.0000 204.6258 T0370.try37-opt1.pdb.gz 154 0.5424 1.6598 1.6289 2.9729 3.0405 3.3450 3.4875 -0.2366 -4.8950 0.3498 0.1183 -0.1351 0.1516 0.0260 0.0328 0.4669 0.4241 0.3973 0.2253 -0.6033 -0.4612 -0.2277 -0.1885 0.0000 0.0000 0.0000 204.7005 T0370.try39-opt2.gromacs0.pdb.gz 154 0.5358 1.6850 1.6319 2.9707 3.0332 3.3190 3.5122 -0.2008 -3.9482 0.2388 0.2360 -0.0927 0.0213 0.0195 0.0300 0.7570 0.8147 0.8667 0.0880 -0.6240 -0.4764 -0.2180 -0.1827 0.0000 0.0000 0.0000 204.7589 T0370.try30-opt1.pdb.gz 154 0.5110 1.6373 1.6014 2.9608 3.0548 3.3805 3.5542 0.2159 -4.8582 0.4314 0.1229 -0.1134 0.0748 0.0065 0.0384 0.5017 0.3060 0.1958 1.1288 -0.6223 -0.4896 -0.2788 -0.2432 0.0000 0.0000 0.0000 205.1235 T0370.try27-opt2.pdb.gz 154 0.5133 1.6431 1.6025 2.9432 3.0323 3.3690 3.5496 0.1981 -4.9358 0.4244 0.1294 -0.1164 0.1067 0.0065 0.0436 0.5037 0.3087 0.2011 1.1283 -0.6190 -0.4910 -0.2795 -0.2440 0.0000 0.0000 0.0000 205.3696 T0370.try43-opt1.pdb.gz 154 0.5128 1.6400 1.6107 2.9431 3.0560 3.3723 3.5644 0.2156 -5.0474 0.3813 0.1178 -0.1076 0.1187 0.0065 0.0364 0.4969 0.3128 0.2033 1.0048 -0.5760 -0.4727 -0.2668 -0.2339 0.0000 0.0000 0.0000 205.7527 T0370.try37-opt2.gromacs0.pdb.gz 154 0.5363 1.6944 1.6399 2.9653 3.0463 3.3315 3.4760 -0.2854 -3.9819 0.2469 0.2315 -0.1308 0.0278 0.0260 0.0266 0.7702 0.8778 0.9489 0.2439 -0.6069 -0.4458 -0.2273 -0.1847 0.0000 0.0000 0.0000 206.1285 T0370.try41-opt2.gromacs0.repack-nonPC.pdb.gz 154 0.5605 1.7102 1.6351 3.0004 3.0800 3.3790 3.5650 -0.0584 -4.1175 0.2161 0.2457 -0.1010 0.0183 0.0130 0.0234 0.7732 0.8266 0.8809 0.0988 -0.6054 -0.4864 -0.2228 -0.1931 0.0000 0.0000 0.0000 206.2059 T0370.try31-opt2.repack-nonPC.pdb.gz 154 0.5381 1.6310 1.6231 3.0414 3.0687 3.3836 3.5288 0.1167 -4.6250 0.3557 0.1212 -0.1531 0.0680 0.0130 0.0274 0.5710 0.3907 0.2879 1.1627 -0.6231 -0.4812 -0.2809 -0.2445 0.0000 0.0000 0.0000 206.4912 T0370.try34-opt2.pdb.gz 154 0.5102 1.6334 1.5968 2.9505 3.0550 3.3724 3.5635 0.2156 -5.0950 0.4317 0.1167 -0.1045 0.1300 0.0065 0.0366 0.4969 0.3128 0.2033 1.0052 -0.5837 -0.4724 -0.2668 -0.2338 0.0000 0.0000 0.0000 206.5069 T0370.try37-opt2.repack-nonPC.pdb.gz 154 0.5489 1.6494 1.6210 3.0488 3.0520 3.3644 3.4929 -0.1816 -4.9978 0.3497 0.1281 -0.1466 0.1441 0.0260 0.0425 0.3726 0.3003 0.2765 0.2327 -0.5959 -0.4599 -0.2304 -0.1890 0.0000 0.0000 0.0000 206.6794 T0370.try40-opt2.pdb.gz 154 0.5173 1.6477 1.6048 2.9183 3.0015 3.3395 3.5505 0.0320 -5.3251 0.3559 0.1237 -0.1284 0.1481 0.0130 0.0417 0.2742 0.2411 0.2250 0.8509 -0.6535 -0.4864 -0.2259 -0.1882 0.0000 0.0000 0.0000 207.0202 T0370.try39-opt2.gromacs0.repack-nonPC.pdb.gz 154 0.5506 1.6850 1.6319 2.9919 3.0737 3.3576 3.5251 -0.1505 -4.0613 0.2388 0.2360 -0.0927 0.0321 0.0195 0.0300 0.7570 0.8147 0.8667 0.0938 -0.6148 -0.4764 -0.2180 -0.1827 0.0000 0.0000 0.0000 207.4922 T0370.try30-opt2.repack-nonPC.pdb.gz 154 0.5235 1.6290 1.6040 3.0359 3.1181 3.4241 3.5726 0.2557 -4.7052 0.3694 0.1202 -0.1414 0.0710 0.0065 0.0308 0.5216 0.3308 0.2135 1.1267 -0.6336 -0.4931 -0.2799 -0.2446 0.0000 0.0000 0.0000 208.1840 T0370.try27-opt1.pdb.gz 154 0.5239 1.6627 1.6075 2.9571 3.0554 3.3922 3.5630 0.2322 -4.9587 0.4273 0.1261 -0.1053 0.1144 0.0130 0.0451 0.5027 0.3106 0.2018 1.1263 -0.6189 -0.4852 -0.2773 -0.2358 0.0000 0.0000 0.0000 208.5375 T0370.try42-opt2.repack-nonPC.pdb.gz 154 0.5654 1.6412 1.6023 3.0138 3.0684 3.4074 3.6069 -0.1776 -5.1393 0.4005 0.1514 -0.1082 0.1418 0.0584 0.0682 0.2686 0.2374 0.2028 0.1714 -0.6543 -0.5020 -0.2253 -0.1952 0.0000 0.0000 0.0000 208.7171 T0370.try34-opt1.pdb.gz 154 0.5153 1.6366 1.6046 2.9676 3.0620 3.3919 3.5666 0.2358 -4.9819 0.4480 0.1157 -0.1045 0.1221 0.0065 0.0370 0.4964 0.3123 0.2024 1.0596 -0.5939 -0.4701 -0.2650 -0.2319 0.0000 0.0000 0.0000 208.7415 T0370.try38-opt2.pdb.gz 154 0.5290 1.6164 1.6204 2.9318 3.0239 3.3594 3.5553 0.0169 -4.8291 0.3854 0.1362 -0.1211 0.1588 0.0455 0.0474 0.3653 0.2471 0.1786 1.0118 -0.6189 -0.4641 -0.2480 -0.2224 0.0000 0.0000 0.0000 209.4394 T0370.try43-opt2.repack-nonPC.pdb.gz 154 0.5250 1.6402 1.6030 3.0172 3.1114 3.4315 3.5774 0.3088 -4.9286 0.3581 0.1201 -0.1175 0.0977 0.0065 0.0338 0.4875 0.3044 0.2052 1.0537 -0.5865 -0.4742 -0.2673 -0.2344 0.0000 0.0000 0.0000 209.7300 T0370.try37-opt2.gromacs0.repack-nonPC.pdb.gz 154 0.5508 1.6944 1.6399 3.0519 3.0815 3.3700 3.4959 -0.1456 -4.1210 0.2469 0.2315 -0.1308 0.0407 0.0260 0.0266 0.7702 0.8778 0.9489 0.2415 -0.5946 -0.4458 -0.2273 -0.1847 0.0000 0.0000 0.0000 210.2423 T0370.try25-opt2.pdb.gz 154 0.5230 1.6495 1.6032 2.9673 3.0722 3.4053 3.5682 0.2486 -4.9126 0.4327 0.1117 -0.1071 0.1260 0.0130 0.0350 0.5083 0.3136 0.2059 1.1417 -0.6039 -0.4726 -0.2664 -0.2307 0.0000 0.0000 0.0000 210.3435 T0370.try27-opt2.repack-nonPC.pdb.gz 154 0.5154 1.6431 1.6025 3.0436 3.1047 3.4399 3.5693 0.3000 -4.8734 0.4244 0.1294 -0.1164 0.0959 0.0065 0.0436 0.5037 0.3087 0.2011 1.1155 -0.5968 -0.4910 -0.2795 -0.2440 0.0000 0.0000 0.0000 210.8431 T0370.try34-opt2.repack-nonPC.pdb.gz 154 0.5229 1.6334 1.5968 3.0215 3.1138 3.4388 3.5832 0.2889 -4.8824 0.4317 0.1167 -0.1045 0.1096 0.0065 0.0366 0.4969 0.3128 0.2033 1.0533 -0.5848 -0.4724 -0.2668 -0.2338 0.0000 0.0000 0.0000 211.7410 T0370.try42-opt1.pdb.gz 154 0.5431 1.6504 1.6131 2.9292 3.0350 3.4145 3.6543 0.6264 -4.9638 0.4098 0.1559 -0.1086 0.1918 0.0584 0.0684 0.3009 0.3453 0.3471 0.1651 -0.6276 -0.4964 -0.2253 -0.1934 0.0000 0.0000 0.0000 212.4884 T0370.try31-opt2.gromacs0.pdb.gz 154 0.5140 1.6642 1.6329 2.9952 3.0417 3.3463 3.5150 0.0493 -3.5152 0.2395 0.2413 -0.1098 0.0106 0.0000 0.0432 1.0237 0.8840 0.7820 1.1562 -0.6089 -0.4604 -0.2767 -0.2317 0.0000 0.0000 0.0000 212.4987 T0370.try40-opt1.pdb.gz 154 0.5220 1.6387 1.5981 2.9624 3.0561 3.3766 3.5787 0.1330 -4.9838 0.3377 0.1197 -0.1292 0.1633 0.0130 0.0371 0.3470 0.3503 0.3750 0.8613 -0.6326 -0.4840 -0.2254 -0.1881 0.0000 0.0000 0.0000 212.6591 chimera30-33.pdb 154 0.5310 1.6431 1.6223 3.0386 3.0389 3.3099 3.4889 0.0214 -4.6809 0.3320 0.1258 -0.1103 0.3102 0.2013 0.0465 0.3429 0.3230 0.3229 0.2178 -0.6553 -0.5072 -0.2255 -0.1889 0.0000 0.0000 0.0000 213.3877 T0370.try23-opt2.pdb.gz 154 0.5727 1.7060 1.6792 2.9643 3.0399 3.4135 3.5702 0.0134 -4.2683 0.3768 0.1581 -0.2267 0.2319 0.0065 0.0354 0.6567 0.5921 0.4883 1.0094 -0.6055 -0.4658 -0.2719 -0.2588 0.0000 0.0000 0.0000 213.6507 T0370.try40-opt2.repack-nonPC.pdb.gz 154 0.5208 1.6477 1.6048 3.0188 3.0701 3.4153 3.5971 0.0829 -5.2532 0.3559 0.1237 -0.1284 0.1637 0.0130 0.0417 0.2742 0.2411 0.2250 0.8574 -0.6458 -0.4864 -0.2259 -0.1882 0.0000 0.0000 0.0000 213.7173 T0370.try38-opt2.repack-nonPC.pdb.gz 154 0.5585 1.6164 1.6204 3.0168 3.0773 3.4470 3.5996 0.1123 -4.9807 0.3854 0.1362 -0.1211 0.1363 0.0455 0.0474 0.3653 0.2471 0.1786 1.0117 -0.6042 -0.4641 -0.2480 -0.2224 0.0000 0.0000 0.0000 213.7444 T0370.try40-opt2.gromacs0.pdb.gz 154 0.5146 1.6688 1.6073 2.9664 3.0339 3.3584 3.5576 0.0347 -4.1082 0.2684 0.2317 -0.0815 0.0459 0.0065 0.0334 0.7883 0.8250 0.8627 0.8493 -0.6464 -0.4777 -0.2213 -0.1863 0.0000 0.0000 0.0000 213.8915 T0370.try30-opt2.gromacs0.pdb.gz 154 0.5107 1.6430 1.6312 3.0064 3.0954 3.3871 3.5504 0.1856 -3.5753 0.2296 0.2358 -0.1212 0.0090 0.0000 0.0405 1.0115 0.8554 0.7364 1.1230 -0.6053 -0.4729 -0.2735 -0.2309 0.0000 0.0000 0.0000 214.1436 T0370.try42-opt2.gromacs0.pdb.gz 154 0.5483 1.6720 1.6125 2.9798 3.0648 3.3842 3.5927 -0.2528 -3.4001 0.4042 0.2607 -0.0564 0.0415 0.0519 0.0522 0.7915 0.8334 0.8782 0.1664 -0.6273 -0.4884 -0.2211 -0.1924 0.0000 0.0000 0.0000 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