# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 20 * dry6.5(6.5) + 15 * 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 + 150 * 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 + 0.5 * 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 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 T0376.try4-opt2.repack-nonPC.pdb.gz 321 0.5446 1.7675 1.8349 3.0151 3.0920 3.5000 3.7051 1.6107 -5.3586 0.4230 0.1397 -0.0705 0.0988 0.0592 0.0231 0.1546 0.1184 0.1283 -1.0148 -0.5640 -0.4744 -0.0845 -0.0629 0.0000 0.0000 0.0000 163.9641 T0376.try4-opt2.pdb.gz 321 0.5419 1.7675 1.8349 2.9994 3.0700 3.4996 3.7033 1.5622 -5.2356 0.4230 0.1397 -0.0705 0.1295 0.0592 0.0231 0.1546 0.1184 0.1283 -1.0174 -0.5760 -0.4744 -0.0845 -0.0629 0.0000 0.0000 0.0000 164.8932 T0376.try4-opt2.gromacs0.repack-nonPC.pdb.gz 321 0.5461 1.7721 1.8415 3.0004 3.0947 3.5048 3.7061 1.6098 -4.7010 0.2903 0.2497 -0.0416 0.0394 0.0062 0.0450 0.4255 0.4294 0.4649 -0.9674 -0.5682 -0.4694 -0.0819 -0.0606 0.0000 0.0000 0.0000 171.3381 T0376.try4-opt2.gromacs0.pdb.gz 321 0.5425 1.7721 1.8415 3.0200 3.0878 3.5088 3.7032 1.5632 -4.5041 0.2903 0.2497 -0.0416 0.0347 0.0062 0.0450 0.4255 0.4294 0.4649 -0.9678 -0.5844 -0.4694 -0.0819 -0.0606 0.0000 0.0000 0.0000 172.1025 T0376.try4-opt1.pdb.gz 321 0.5398 1.7365 1.8180 3.0329 3.1162 3.5499 3.7727 2.1174 -5.2240 0.3715 0.1558 -0.0685 0.2189 0.0717 0.0319 0.2244 0.2116 0.2318 -0.8591 -0.5396 -0.4535 -0.0747 -0.0536 0.0000 0.0000 0.0000 177.0783 T0376.try4-opt1-scwrl.pdb.gz 321 0.5407 1.7365 1.8180 3.0680 3.1620 3.5610 3.7767 2.1494 -5.8776 0.3715 0.1558 -0.0685 0.3132 0.0717 0.0319 0.2244 0.2116 0.2318 -0.8594 -0.5325 -0.4535 -0.0747 -0.0536 0.0000 0.0000 0.0000 179.3227 T0376.try2-opt2.repack-nonPC.pdb.gz 321 0.5555 1.8269 1.8578 3.0281 3.0221 3.3150 3.4808 -0.2152 -5.2605 0.3628 0.1333 -0.0631 0.1761 0.0218 0.0728 0.0048 0.0578 0.0822 2.5846 -0.6477 -0.5074 -0.0871 -0.0701 0.0000 0.0000 0.0000 200.3162 T0376.try2-opt2.pdb.gz 321 0.5512 1.8269 1.8578 2.9959 2.9874 3.3018 3.4813 -0.2229 -5.5910 0.3628 0.1333 -0.0631 0.2555 0.0218 0.0728 0.0048 0.0578 0.0822 2.5745 -0.6357 -0.5074 -0.0871 -0.0701 0.0000 0.0000 0.0000 200.3449 T0376.try3-opt2.pdb.gz 321 0.5423 1.8075 1.8301 2.9483 2.9812 3.2825 3.4468 -0.1637 -5.7213 0.4355 0.1285 -0.0842 0.1473 0.0218 0.0540 -0.0837 -0.0211 -0.0100 3.6340 -0.6544 -0.5155 -0.0907 -0.0733 0.0000 0.0000 0.0000 200.6008 T0376.try3-opt2.gromacs0.pdb.gz 321 0.5455 1.8112 1.8255 2.9830 2.9950 3.2805 3.4469 -0.1639 -4.5727 0.4061 0.2415 -0.0074 0.0387 0.0093 0.0424 0.2241 0.5001 0.5021 3.2200 -0.6381 -0.4938 -0.0863 -0.0704 0.0000 0.0000 0.0000 201.7580 T0376.try3-opt2.repack-nonPC.pdb.gz 321 0.5459 1.8075 1.8301 3.0235 3.0184 3.3082 3.4614 -0.1212 -5.3315 0.4355 0.1285 -0.0842 0.1020 0.0218 0.0540 -0.0837 -0.0211 -0.0100 3.6301 -0.6293 -0.5155 -0.0907 -0.0733 0.0000 0.0000 0.0000 203.2941 T0376.try3-opt2.gromacs0.repack-nonPC.pdb.gz 321 0.5486 1.8112 1.8255 3.0186 3.0225 3.2904 3.4525 -0.1310 -4.4771 0.4061 0.2415 -0.0074 0.0391 0.0093 0.0424 0.2241 0.5001 0.5021 3.2192 -0.6057 -0.4938 -0.0863 -0.0704 0.0000 0.0000 0.0000 203.7774 T0376.try3-opt1.pdb.gz 321 0.5465 1.8151 1.8308 2.9619 3.0063 3.3109 3.4560 -0.1461 -5.6798 0.4228 0.1281 -0.0807 0.2018 0.0249 0.0532 -0.0754 -0.0092 0.0062 3.5472 -0.6307 -0.5119 -0.0879 -0.0708 0.0000 0.0000 0.0000 203.8880 T0376.try2-opt2.gromacs0.pdb.gz 321 0.5501 1.8763 1.8538 3.0271 3.0069 3.3074 3.4848 -0.2215 -4.3850 0.4933 0.2479 0.0058 0.0643 0.0218 0.0637 0.1996 0.4208 0.4329 2.7416 -0.6239 -0.4884 -0.0801 -0.0660 0.0000 0.0000 0.0000 205.1675 T0376.try2-opt2.gromacs0.repack-nonPC.pdb.gz 321 0.5605 1.8763 1.8538 3.0536 3.0337 3.3179 3.4830 -0.2117 -4.4062 0.4933 0.2479 0.0058 0.0405 0.0218 0.0637 0.1996 0.4208 0.4329 2.7412 -0.6225 -0.4884 -0.0801 -0.0660 0.0000 0.0000 0.0000 205.3674 T0376.try1-opt2.gromacs0.pdb.gz 321 0.5516 1.8250 1.8317 2.9936 3.0202 3.3129 3.4627 -0.1387 -4.6373 0.4504 0.2408 -0.0069 0.0628 0.0156 0.0565 0.2279 0.5035 0.5053 3.1969 -0.6187 -0.4904 -0.0833 -0.0678 0.0000 0.0000 0.0000 206.5490 T0376.try1-opt2.gromacs0.repack-nonPC.pdb.gz 321 0.5440 1.8250 1.8317 3.0371 3.0366 3.3031 3.4643 -0.1210 -4.4206 0.4504 0.2408 -0.0069 0.0469 0.0156 0.0565 0.2279 0.5035 0.5053 3.1956 -0.6085 -0.4904 -0.0833 -0.0678 0.0000 0.0000 0.0000 207.7967 T0376.try2-opt1.pdb.gz 321 0.5565 1.8440 1.8692 3.0289 3.0447 3.3388 3.5097 -0.1587 -5.3429 0.3818 0.1313 -0.0274 0.2869 0.0218 0.0726 0.0980 0.2247 0.2548 2.6861 -0.6312 -0.4960 -0.0842 -0.0669 0.0000 0.0000 0.0000 208.3315 T0376.try1-opt2.pdb.gz 321 0.5497 1.8099 1.8291 2.9622 3.0031 3.3161 3.4621 -0.1390 -5.6866 0.4220 0.1318 -0.0729 0.2246 0.0280 0.0630 -0.0528 0.0276 0.0524 3.9503 -0.6324 -0.5105 -0.0884 -0.0707 0.0000 0.0000 0.0000 210.6370 T0376.try3-opt1-scwrl.pdb.gz 321 0.5486 1.8151 1.8308 3.0086 3.0237 3.3168 3.4576 -0.1355 -6.0441 0.4228 0.1281 -0.0807 0.3891 0.0249 0.0532 -0.0754 -0.0092 0.0062 3.5539 -0.6235 -0.5119 -0.0879 -0.0708 0.0000 0.0000 0.0000 210.8570 T0376.try1-opt2.repack-nonPC.pdb.gz 321 0.5462 1.8099 1.8291 3.0236 3.0271 3.3050 3.4671 -0.1150 -5.2604 0.4220 0.1318 -0.0729 0.1484 0.0280 0.0630 -0.0528 0.0276 0.0524 3.9726 -0.6211 -0.5105 -0.0884 -0.0707 0.0000 0.0000 0.0000 211.2513 T0376.try2-opt1-scwrl.pdb.gz 321 0.5635 1.8440 1.8692 3.0801 3.0712 3.3498 3.5004 -0.1654 -5.7131 0.3818 0.1313 -0.0274 0.4695 0.0218 0.0726 0.0980 0.2247 0.2548 2.7061 -0.6051 -0.4960 -0.0842 -0.0669 0.0000 0.0000 0.0000 215.6212 T0376.try1-opt1.pdb.gz 321 0.5534 1.8211 1.8470 2.9999 3.0578 3.3469 3.4885 -0.0881 -5.6021 0.4250 0.1308 -0.0426 0.3092 0.0062 0.0589 0.0899 0.2235 0.2454 3.8990 -0.6248 -0.4993 -0.0838 -0.0663 0.0000 0.0000 0.0000 217.8658 T0376.try1-opt1-scwrl.pdb.gz 321 0.5508 1.8211 1.8470 3.0277 3.0583 3.3369 3.4764 -0.1122 -5.7160 0.4250 0.1308 -0.0426 0.3406 0.0062 0.0589 0.0899 0.2235 0.2454 3.9154 -0.6174 -0.4993 -0.0838 -0.0663 0.0000 0.0000 0.0000 218.8828