# 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 + 100 * break + 2 * pred_alpha2k + 3 * pred_alpha04 + 4 * pred_alpha06 + 20 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 0.5 * maybe_metal + 1 * missing_atoms ) 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 maybe_metal missing_atoms 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 T0293.try6-opt2.pdb.gz 250 0.5566 1.7307 1.7796 3.0532 3.0569 3.4081 3.5686 0.3012 -4.6569 0.7209 0.1564 -0.1013 0.2209 0.0600 0.1106 0.1472 0.1685 0.1949 -0.4930 -0.5807 -0.4257 -0.1306 -0.1176 -1.4451 0.0000 169.3479 T0293.try6-opt2.repack-nonPC.pdb.gz 250 0.5565 1.7307 1.7796 3.1263 3.1023 3.4308 3.5726 0.3288 -4.5683 0.7209 0.1564 -0.1013 0.1820 0.0600 0.1106 0.1472 0.1685 0.1949 -0.4550 -0.5369 -0.4257 -0.1306 -0.1176 -1.4451 0.0000 171.6348 T0293.try6-opt1.pdb.gz 250 0.5559 1.7329 1.7870 3.0933 3.0802 3.4267 3.5754 0.3485 -4.4872 0.7566 0.1587 -0.0923 0.2407 0.0680 0.1113 0.1914 0.2132 0.2376 -0.4626 -0.5394 -0.4222 -0.1283 -0.1139 -1.3194 0.0000 174.6302 T0293.try5-opt2.pdb.gz 250 0.5559 1.7257 1.7839 3.0900 3.0836 3.4167 3.5708 0.3551 -4.3500 0.6732 0.1422 -0.0674 0.2134 0.0360 0.0701 0.2044 0.2161 0.2368 0.0008 -0.5617 -0.4262 -0.1320 -0.1189 -1.2983 0.0000 177.8531 T0293.try5-opt2.repack-nonPC.pdb.gz 250 0.5502 1.7257 1.7839 3.1148 3.1207 3.4460 3.5776 0.3712 -4.2956 0.6732 0.1422 -0.0674 0.1807 0.0360 0.0701 0.2044 0.2161 0.2368 0.0354 -0.5454 -0.4262 -0.1320 -0.1189 -1.2983 0.0000 179.1276 T0293.try6-opt2.gromacs0.pdb.gz 250 0.5584 1.7289 1.7930 3.0855 3.0761 3.4283 3.5733 0.3017 -2.4670 0.6528 0.2806 0.0286 0.0976 0.0800 0.0993 0.8498 0.8502 0.9627 -0.4617 -0.5717 -0.4066 -0.1268 -0.1135 -1.2978 0.0000 185.1574 T0293.try6-opt1-scwrl.pdb.gz 250 0.5702 1.7329 1.7870 3.1145 3.1881 3.4417 3.5807 0.3483 -5.1455 0.7566 0.1587 -0.0923 0.5421 0.0680 0.1113 0.1914 0.2132 0.2376 -0.4307 -0.5370 -0.4222 -0.1283 -0.1139 -1.0346 0.0000 187.1279 T0293.try5-opt1.pdb.gz 250 0.5530 1.7356 1.7935 3.1083 3.1374 3.4729 3.6147 0.5685 -4.2042 0.6343 0.1321 -0.0378 0.2713 0.0480 0.0631 0.3268 0.3121 0.3707 0.1570 -0.5413 -0.4242 -0.1270 -0.1150 -1.0151 0.0000 188.0654 T0293.try4-opt2.pdb.gz 250 0.5428 1.6984 1.7611 3.0776 3.1143 3.3993 3.5683 1.1733 -4.8604 0.3749 0.1463 -0.0961 0.3054 0.0760 0.1006 0.2475 0.2824 0.2993 0.3831 -0.5416 -0.4369 -0.1450 -0.1262 -1.0151 0.0000 188.7983 T0293.try4-opt2.repack-nonPC.pdb.gz 250 0.5485 1.6984 1.7611 3.1154 3.1464 3.4229 3.5684 1.1732 -4.3283 0.3749 0.1463 -0.0961 0.2273 0.0760 0.1006 0.2475 0.2824 0.2993 0.3824 -0.5524 -0.4369 -0.1450 -0.1262 -1.0151 0.0000 189.9132 T0293.try4-opt2.gromacs0.pdb.gz 250 0.5468 1.7037 1.7752 3.0900 3.1280 3.4044 3.5690 1.1751 -2.7162 0.5477 0.2580 0.0303 0.0714 0.0560 0.0806 0.8828 0.9118 0.9726 0.3975 -0.5486 -0.4208 -0.1388 -0.1250 -0.9557 0.0000 198.1505 chimera-try5-align2.pdb.gz 250 0.5563 1.7070 1.7868 3.1093 3.0935 3.3881 3.5707 0.3642 -4.2812 0.6651 0.1414 -0.0237 0.5706 0.1040 0.0757 0.2073 0.2058 0.2351 0.3070 -0.5515 -0.4167 -0.1225 -0.1065 -1.2983 0.0000 201.3009 T0293.try4-opt1.pdb.gz 250 0.5518 1.7100 1.7818 3.1222 3.1713 3.4372 3.5816 1.2660 -4.5743 0.3807 0.1415 -0.0638 0.4075 0.0600 0.1003 0.4850 0.5026 0.5139 0.4171 -0.5311 -0.4211 -0.1355 -0.1160 -1.0151 0.0000 201.7030 T0293.try5-opt1-scwrl.pdb.gz 250 0.5585 1.7356 1.7935 3.1693 3.2070 3.5019 3.6169 0.5487 -4.8028 0.6343 0.1321 -0.0378 0.6313 0.0480 0.0631 0.3268 0.3121 0.3707 0.1735 -0.5241 -0.4242 -0.1270 -0.1150 -1.7370 0.0000 202.3234 T0293.try3-opt2.pdb.gz 250 0.5391 1.7607 1.8185 3.1674 3.1893 3.5299 3.6862 1.5330 -4.4456 0.4822 0.1100 -0.0474 0.4272 0.0920 0.0451 0.5874 0.5472 0.5855 0.9064 -0.5444 -0.4327 -0.1809 -0.1390 -0.6274 0.0000 207.5367 T0293.try4-opt1-scwrl.pdb.gz 250 0.5571 1.7100 1.7818 3.1617 3.1967 3.4509 3.5799 1.2518 -4.7974 0.3807 0.1415 -0.0638 0.5489 0.0600 0.1003 0.4850 0.5026 0.5139 0.4077 -0.5300 -0.4211 -0.1355 -0.1160 0.0000 0.0000 207.9109 T0293.try3-opt2.repack-nonPC.pdb.gz 250 0.5440 1.7607 1.8185 3.2235 3.2222 3.5642 3.6873 1.5602 -3.9179 0.4822 0.1100 -0.0474 0.3302 0.0920 0.0451 0.5874 0.5472 0.5855 0.9068 -0.5657 -0.4327 -0.1809 -0.1390 -0.6274 0.0000 208.3435 fromTry4.proto.pdb.gz 250 0.5534 1.7437 1.8103 3.1527 3.1655 3.4375 3.5816 0.3486 -4.2067 0.3750 0.1464 -0.0358 0.6836 0.0880 0.1006 0.2955 0.2996 0.3321 0.3870 -0.5355 -0.4204 -0.1388 -0.1226 -1.0151 0.0000 210.5155 T0293.try3-opt2.gromacs0.pdb.gz 250 0.5392 1.7871 1.8101 3.1840 3.2017 3.5309 3.6872 1.5362 -3.0259 0.2888 0.2391 0.0544 0.1034 0.0440 0.0399 1.4328 1.3048 1.2580 0.9511 -0.5645 -0.4150 -0.1703 -0.1306 -0.7969 0.0000 211.4211 chimera-try5-server.pdb.gz 250 0.5559 1.7307 1.7924 3.1584 3.1432 3.4142 3.5696 0.3926 -4.3994 0.6459 0.1621 -0.0711 0.5730 0.0280 0.1445 0.1915 0.2124 0.2361 0.4630 -0.5468 -0.4138 -0.1196 -0.1065 -1.2992 0.0000 213.0361 T0293.try3-opt1.pdb.gz 250 0.5460 1.7874 1.8396 3.2371 3.2400 3.5702 3.7059 1.6950 -3.9205 0.4772 0.0853 0.0213 0.5119 0.1080 0.0245 1.1430 1.0780 1.0980 0.9396 -0.5304 -0.4190 -0.1716 -0.1315 -0.6269 0.0000 221.8541 T0293.try2-opt2.pdb.gz 250 0.5615 1.7056 1.7077 3.0640 3.0920 3.4448 3.6081 0.9817 -4.8644 0.4834 0.2053 -0.0213 0.3422 0.0600 0.1073 0.3405 0.2739 0.2203 2.0206 -0.5182 -0.3903 -0.1442 -0.1297 -1.0327 0.0000 225.1512 T0293.try3-opt1-scwrl.pdb.gz 250 0.5510 1.7874 1.8396 3.2351 3.2775 3.5874 3.7069 1.6489 -4.1500 0.4772 0.0853 0.0213 0.6429 0.1080 0.0245 1.1430 1.0780 1.0980 0.9291 -0.5180 -0.4190 -0.1716 -0.1315 -0.6259 0.0000 226.7667 T0293.try2-opt2.repack-nonPC.pdb.gz 250 0.5707 1.7056 1.7077 3.1144 3.1486 3.4781 3.6241 1.0395 -4.4085 0.4834 0.2053 -0.0213 0.2724 0.0600 0.1073 0.3405 0.2739 0.2203 2.0266 -0.5197 -0.3903 -0.1442 -0.1297 -1.0327 0.0000 227.4707 T0293.try2-opt1.pdb.gz 250 0.5665 1.7102 1.7206 3.0919 3.1258 3.4855 3.6254 1.0858 -4.8657 0.4799 0.2115 -0.0204 0.4325 0.0680 0.1158 0.3696 0.3149 0.2708 2.1075 -0.5015 -0.3843 -0.1395 -0.1257 0.0000 0.0000 235.2471 T0293.try2-opt2.gromacs0.pdb.gz 250 0.5608 1.7306 1.7219 3.1019 3.1164 3.4552 3.6094 0.9856 -2.2873 0.4337 0.3031 0.0610 0.0894 0.0520 0.1000 1.1308 1.1480 0.9328 2.0235 -0.5201 -0.3790 -0.1352 -0.1215 -1.0413 0.0000 238.2140 T0293.try2-opt1-scwrl.pdb.gz 250 0.5724 1.7102 1.7206 3.2134 3.1703 3.5204 3.6337 1.0941 -5.2137 0.4799 0.2115 -0.0204 0.7777 0.0680 0.1158 0.3696 0.3149 0.2708 2.0993 -0.4870 -0.3843 -0.1395 -0.1257 0.0000 0.0000 250.6071 T0293.try1-opt2.pdb.gz 250 0.5579 1.8071 1.8131 3.0403 3.1022 3.4776 3.6580 0.5110 -4.6007 0.3149 0.1488 0.0012 0.3882 0.0640 0.1565 0.6141 0.5796 0.5035 3.4208 -0.5403 -0.4076 -0.1333 -0.1004 -0.9032 0.0000 266.4239 T0293.try1-opt2.repack-nonPC.pdb.gz 250 0.5596 1.8071 1.8131 3.1258 3.1532 3.5152 3.6650 0.4706 -4.2565 0.3149 0.1488 0.0012 0.2800 0.0640 0.1565 0.6141 0.5796 0.5035 3.4230 -0.5371 -0.4076 -0.1333 -0.1004 -0.9032 0.0000 266.7234 T0293.try1-opt2.gromacs0.pdb.gz 250 0.5557 1.8198 1.8187 3.0824 3.1033 3.4811 3.6633 0.5134 -2.7320 1.0911 0.2979 0.0223 0.1177 0.0680 0.1108 1.3909 1.2717 1.1441 3.4490 -0.5264 -0.3922 -0.1323 -0.0973 -1.0093 0.0000 273.9492 T0293.try1-opt1.pdb.gz 250 0.5699 1.8026 1.8165 3.1255 3.1877 3.5482 3.6875 0.6856 -4.4898 0.3028 0.1446 0.0566 0.4884 0.0840 0.1826 0.8869 0.8193 0.7764 3.5193 -0.5134 -0.4018 -0.1240 -0.0940 -0.9035 0.0000 284.1504 T0293.try1-opt1-scwrl.pdb.gz 250 0.5625 1.8026 1.8165 3.1582 3.2242 3.5588 3.6869 0.6369 -4.5288 0.3028 0.1446 0.0566 0.5551 0.0840 0.1826 0.8869 0.8193 0.7764 3.5272 -0.5076 -0.4018 -0.1240 -0.0940 -0.8991 0.0000 287.9805 chimera1.pdb.gz 250 0.6873 2.2144 2.2698 5.3567 5.7217 5.9488 5.3614 -0.1599 -4.8111 0.4352 0.2083 -0.0114 2.9341 1.1800 0.1045 0.4250 0.3530 0.3046 2.1039 -0.5061 -0.3741 -0.1429 -0.1273 0.0000 0.0000 472.6154