# 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 + 20 * soft_clashes + 2 * backbone_clashes + 50 * 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 T0368.try11-opt2.pdb.gz 174 0.5320 1.5610 1.6146 2.7975 2.9631 3.4524 3.6894 4.2976 -6.8376 0.1822 0.1017 -0.1049 0.1186 0.0402 0.0220 -0.4097 -0.3139 -0.3234 -7.3691 -0.7158 -0.6266 -0.0108 0.0000 0.0000 0.0000 0.0000 88.5076 T0368.try9-opt2.pdb.gz 174 0.5446 1.5373 1.6379 2.8303 2.9935 3.4682 3.7191 3.0402 -6.5143 0.1683 0.1078 -0.1252 0.1437 0.0460 0.0149 -0.1337 -0.0643 -0.0956 -7.2018 -0.6464 -0.5937 -0.0271 -0.0212 0.0000 -1.0373 0.0000 89.7334 T0368.try11-opt2.repack-nonPC.pdb.gz 174 0.5317 1.5610 1.6146 2.8501 3.0231 3.4693 3.6920 4.2164 -6.7007 0.1822 0.1017 -0.1049 0.0883 0.0402 0.0220 -0.4097 -0.3139 -0.3234 -7.3649 -0.7034 -0.6266 -0.0108 0.0000 0.0000 0.0000 0.0000 90.7782 T0368.try9-opt2.repack-nonPC.pdb.gz 174 0.5381 1.5373 1.6379 2.8680 3.0231 3.4787 3.7101 3.0534 -6.2361 0.1683 0.1078 -0.1252 0.0859 0.0460 0.0149 -0.1337 -0.0643 -0.0956 -7.1992 -0.6430 -0.5937 -0.0271 -0.0212 0.0000 -1.0373 0.0000 91.2093 T0368.try9-opt1.pdb.gz 174 0.5531 1.5374 1.6482 2.8679 3.0314 3.4839 3.7375 3.1012 -6.4058 0.1668 0.1188 -0.1143 0.2150 0.0402 0.0163 -0.1371 -0.0657 -0.0972 -7.1677 -0.6183 -0.5728 -0.0268 -0.0212 0.0000 0.0000 0.0000 95.0838 T0368.try11-opt1.pdb.gz 174 0.5435 1.5484 1.6202 2.8520 3.0208 3.5201 3.7167 4.3599 -6.7128 0.1521 0.1116 -0.0932 0.1964 0.0517 0.0207 -0.3359 -0.2532 -0.2658 -7.3196 -0.6907 -0.6172 -0.0107 0.0000 0.0000 0.0000 0.0000 95.1444 T0368.try11-opt1-scwrl.pdb.gz 174 0.5418 1.5484 1.6202 2.8938 3.0445 3.5492 3.7296 4.2480 -6.7541 0.1521 0.1116 -0.0932 0.2048 0.0517 0.0207 -0.3359 -0.2532 -0.2658 -7.3201 -0.6927 -0.6172 -0.0107 0.0000 0.0000 0.0000 0.0000 96.4419 T0368.try11-opt2.gromacs0.pdb.gz 174 0.5303 1.5881 1.6477 2.8184 2.9681 3.4568 3.6893 4.2969 -6.1142 0.1252 0.1909 -0.0800 0.0441 0.0287 0.0143 -0.1764 0.0265 -0.0042 -7.0586 -0.7030 -0.6162 -0.0096 0.0000 0.0000 0.0000 0.0000 96.8275 T0368.try9-opt1-scwrl.pdb.gz 174 0.5608 1.5374 1.6482 2.9309 3.0325 3.4918 3.7469 3.1787 -6.4224 0.1668 0.1188 -0.1143 0.2635 0.0402 0.0163 -0.1371 -0.0657 -0.0972 -7.1646 -0.6256 -0.5728 -0.0268 -0.0212 0.0000 0.0000 0.0000 97.3682 T0368.try9-opt2.gromacs0.pdb.gz 174 0.5555 1.5394 1.6643 2.8617 2.9949 3.4778 3.7236 3.0425 -5.6541 0.1163 0.2300 -0.1288 0.0274 0.0172 0.0272 -0.0454 0.1012 0.0616 -6.8573 -0.6320 -0.5725 -0.0271 -0.0204 0.0000 -1.0161 0.0000 98.8250 T0368.try11-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5350 1.5881 1.6477 2.8825 3.0193 3.4752 3.6899 4.2346 -6.1363 0.1252 0.1909 -0.0800 0.0364 0.0287 0.0143 -0.1764 0.0265 -0.0042 -7.0567 -0.6798 -0.6162 -0.0096 0.0000 0.0000 0.0000 0.0000 98.9087 T0368.try9-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5462 1.5394 1.6643 2.8830 3.0229 3.4918 3.7263 3.0378 -5.6025 0.1163 0.2300 -0.1288 0.0268 0.0172 0.0272 -0.0454 0.1012 0.0616 -6.8576 -0.6543 -0.5725 -0.0271 -0.0204 0.0000 -1.0161 0.0000 99.9150 T0368.try2-opt2.pdb.gz 174 0.5541 1.6145 1.7196 2.8556 2.9480 3.3842 3.5969 0.2927 -6.4740 0.2040 0.0689 -0.0787 0.1022 0.0057 0.0111 -0.4160 -0.3179 -0.3104 -1.1874 -0.7981 -0.6817 -0.0170 0.0000 0.0000 -1.0441 0.0000 141.5244 T0368.try2-opt2.repack-nonPC.pdb.gz 174 0.5715 1.6145 1.7196 2.9345 2.9762 3.4183 3.6154 0.3690 -6.4454 0.2040 0.0689 -0.0787 0.0797 0.0057 0.0111 -0.4160 -0.3179 -0.3104 -1.1906 -0.7990 -0.6817 -0.0170 0.0000 0.0000 -1.0441 0.0000 143.9479 T0368.try2-opt2.gromacs0.pdb.gz 174 0.5609 1.6279 1.7243 2.8935 2.9635 3.3980 3.5978 0.2931 -5.8030 0.1133 0.2072 -0.0711 0.0263 0.0115 0.0163 -0.3278 -0.0782 -0.0886 -1.3489 -0.7847 -0.6620 -0.0158 0.0000 0.0000 -1.0361 0.0000 145.6982 T0368.try2-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5878 1.6279 1.7243 2.9534 2.9808 3.4382 3.6186 0.3163 -5.9070 0.1133 0.2072 -0.0711 0.0336 0.0115 0.0163 -0.3278 -0.0782 -0.0886 -1.3513 -0.7630 -0.6620 -0.0158 0.0000 0.0000 -1.0361 0.0000 147.8097 T0368.try2-opt1.pdb.gz 174 0.5677 1.6305 1.7080 2.9156 3.0204 3.4885 3.6711 0.8821 -6.4910 0.2281 0.0685 -0.0736 0.1113 0.0057 0.0081 -0.4080 -0.2498 -0.2523 -0.7169 -0.7689 -0.6857 -0.0165 0.0000 0.0000 -0.9129 0.0000 152.4735 T0368.try2-opt1-scwrl.pdb.gz 174 0.5711 1.6305 1.7080 2.9550 3.0493 3.5057 3.6683 0.8904 -6.6070 0.2281 0.0685 -0.0736 0.2048 0.0057 0.0081 -0.4080 -0.2498 -0.2523 -0.7190 -0.7471 -0.6857 -0.0165 0.0000 0.0000 -0.9302 0.0000 155.3202 T0368.try7-opt2.pdb.gz 174 0.5487 1.5968 1.6850 2.7963 2.9162 3.3375 3.5848 1.5367 -6.4068 0.2148 0.0983 -0.1536 0.1152 0.0460 0.0368 -0.2815 -0.3204 -0.3148 4.7564 -0.7265 -0.6440 -0.0178 0.0000 0.0000 0.0000 -1.6449 202.5810 T0368.try7-opt2.repack-nonPC.pdb.gz 174 0.5569 1.5968 1.6850 2.8849 2.9729 3.3950 3.6074 1.5230 -6.4397 0.2148 0.0983 -0.1536 0.0748 0.0460 0.0368 -0.2815 -0.3204 -0.3148 4.7594 -0.7254 -0.6440 -0.0178 0.0000 0.0000 0.0000 -1.6449 205.1788 T0368.try7-opt2.gromacs0.pdb.gz 174 0.5476 1.6137 1.6716 2.8368 2.9442 3.3503 3.5859 1.5361 -5.2084 0.1550 0.2145 -0.1124 0.0325 0.0287 0.0339 -0.0067 -0.0493 -0.0530 4.3117 -0.7294 -0.6257 -0.0182 0.0000 0.0000 0.0000 -1.6172 206.5201 T0368.try10-opt1.pdb 174 0.5256 1.6222 1.7035 2.9495 3.1238 3.6331 3.7648 1.2629 -5.7021 0.1874 0.1806 -0.1726 0.2421 0.0517 0.0886 0.2554 0.0852 0.0752 2.5963 -0.5582 -0.4927 -0.0159 0.0000 0.0000 0.0000 0.0000 208.1073 T0368.try7-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5775 1.6137 1.6716 2.8912 2.9843 3.3958 3.6139 1.5118 -5.3926 0.1550 0.2145 -0.1124 0.0203 0.0287 0.0339 -0.0067 -0.0493 -0.0530 4.3141 -0.7175 -0.6257 -0.0182 0.0000 0.0000 0.0000 -1.6172 208.2780 T0368.try10-opt1-scwrl.pdb 174 0.5454 1.6222 1.7035 2.9788 3.1280 3.6429 3.7777 1.2564 -5.9233 0.1874 0.1806 -0.1726 0.3492 0.0517 0.0886 0.2554 0.0852 0.0752 2.5990 -0.5534 -0.4927 -0.0159 0.0000 0.0000 0.0000 0.0000 210.2140 T0368.try7-opt1.pdb.gz 174 0.5689 1.5899 1.6946 2.8340 2.9497 3.3703 3.6063 1.5360 -6.3435 0.2270 0.0954 -0.1215 0.1487 0.0460 0.0336 -0.2288 -0.2694 -0.2669 5.6618 -0.7472 -0.6420 -0.0186 0.0000 0.0000 0.0000 -1.6532 214.9740 T0368.try7-opt1-scwrl.pdb.gz 174 0.5827 1.5899 1.6946 2.8677 3.0027 3.4040 3.6293 1.5451 -6.5364 0.2270 0.0954 -0.1215 0.2278 0.0460 0.0336 -0.2288 -0.2694 -0.2669 5.6475 -0.7293 -0.6420 -0.0186 0.0000 0.0000 0.0000 -1.4886 218.1176 T0368.try6-opt2.pdb.gz 174 0.5708 1.5956 1.6791 2.8444 2.9812 3.4683 3.6706 0.6179 -6.4710 0.2200 0.0996 -0.1366 0.1329 0.0287 0.0362 -0.2481 -0.2837 -0.2775 5.9936 -0.7078 -0.6260 -0.0187 0.0000 0.0000 0.0000 -1.6494 218.3536 T0368.try6-opt2.repack-nonPC.pdb.gz 174 0.5615 1.5956 1.6791 2.8865 3.0215 3.5140 3.6951 0.6896 -6.2913 0.2200 0.0996 -0.1366 0.0746 0.0287 0.0362 -0.2481 -0.2837 -0.2775 5.9971 -0.7057 -0.6260 -0.0187 0.0000 0.0000 0.0000 -1.6494 220.3797 T0368.try4-opt2.pdb.gz 174 0.5396 1.5308 1.6430 2.8434 2.9602 3.4828 3.6934 2.1000 -6.6053 0.2567 0.0798 -0.1166 0.0836 0.0115 0.0184 -0.4282 -0.4057 -0.4063 6.5121 -0.7947 -0.6919 -0.0107 0.0000 0.0000 0.0000 -1.6461 221.3842 T0368.try4-opt2.repack-nonPC.pdb.gz 174 0.5382 1.5308 1.6430 2.9149 2.9984 3.5219 3.7157 2.1591 -6.6848 0.2567 0.0798 -0.1166 0.0654 0.0115 0.0184 -0.4282 -0.4057 -0.4063 6.5180 -0.7926 -0.6919 -0.0107 0.0000 0.0000 0.0000 -1.6461 223.3245 T0368.try6-opt1.pdb.gz 174 0.5798 1.6034 1.6928 2.9089 3.0171 3.5021 3.6748 0.6200 -6.2346 0.2446 0.0901 -0.1136 0.1929 0.0345 0.0278 -0.1520 -0.1894 -0.1882 6.0089 -0.6677 -0.5891 -0.0120 0.0000 0.0000 0.0000 -1.6532 224.5465 T0368.try6-opt1-scwrl.pdb.gz 174 0.5890 1.6034 1.6928 2.9076 3.0237 3.5084 3.6938 0.6432 -6.2973 0.2446 0.0901 -0.1136 0.2096 0.0345 0.0278 -0.1520 -0.1894 -0.1882 6.0094 -0.6693 -0.5891 -0.0120 0.0000 0.0000 0.0000 -1.6532 225.0512 T0368.try6-opt2.gromacs0.pdb.gz 174 0.5747 1.6082 1.6899 2.8820 3.0122 3.4858 3.6747 0.6202 -5.3215 0.1810 0.2255 -0.0900 0.0406 0.0287 0.0389 0.0104 -0.0657 -0.0656 5.8563 -0.6919 -0.6008 -0.0181 0.0000 0.0000 0.0000 -1.6471 225.7028 T0368.try6-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5665 1.6082 1.6899 2.8784 3.0397 3.5112 3.6905 0.6831 -5.4318 0.1810 0.2255 -0.0900 0.0355 0.0287 0.0389 0.0104 -0.0657 -0.0656 5.8587 -0.6725 -0.6008 -0.0181 0.0000 0.0000 0.0000 -1.6471 226.1299 T0368.try4-opt1.pdb.gz 174 0.5442 1.5351 1.6497 2.8876 3.0582 3.5752 3.7642 2.2965 -6.3912 0.2599 0.0835 -0.0869 0.1202 0.0287 0.0130 -0.2691 -0.2654 -0.2794 6.5645 -0.7714 -0.6765 -0.0104 0.0000 0.0000 0.0000 -1.6306 229.7071 T0368.try4-opt2.gromacs0.pdb.gz 174 0.5418 1.5681 1.6477 2.8894 2.9727 3.4883 3.6965 2.0985 -5.8145 0.1695 0.1914 -0.0870 0.0292 0.0172 0.0143 -0.1665 -0.0888 -0.1162 6.6903 -0.7771 -0.6746 -0.0101 0.0000 0.0000 0.0000 -1.6155 230.0021 T0368.try4-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5419 1.5681 1.6477 2.9236 3.0025 3.5246 3.7013 2.0109 -5.9757 0.1695 0.1914 -0.0870 0.0284 0.0172 0.0143 -0.1665 -0.0888 -0.1162 6.6908 -0.7449 -0.6746 -0.0101 0.0000 0.0000 0.0000 -1.6155 230.8480 T0368.try4-opt1-scwrl.pdb.gz 174 0.5503 1.5351 1.6497 2.9466 3.0486 3.5724 3.7617 2.2950 -6.4418 0.2599 0.0835 -0.0869 0.2053 0.0287 0.0130 -0.2691 -0.2654 -0.2794 6.5647 -0.7695 -0.6765 -0.0104 0.0000 0.0000 0.0000 -1.6169 231.9096 T0368.try1-opt2.pdb.gz 174 0.5417 1.6155 1.6557 2.8683 2.9169 3.3399 3.5282 0.6248 -6.5191 0.2184 0.0834 -0.1460 0.0879 0.0172 0.0102 -0.3383 -0.3270 -0.3128 8.1445 -0.7432 -0.6592 -0.0136 0.0000 0.0000 -0.2690 0.0000 234.1042 T0368.try1-opt2.gromacs0.pdb.gz 174 0.5429 1.6083 1.6685 2.8873 2.9360 3.3495 3.5310 0.6261 -5.8728 0.1345 0.2029 -0.1121 0.0221 0.0115 0.0141 -0.0944 -0.0459 -0.0596 7.7105 -0.7374 -0.6504 -0.0132 0.0000 0.0000 -0.1982 0.0000 235.4077 T0368.try1-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5632 1.6083 1.6685 2.8750 2.9660 3.3743 3.5445 0.6549 -5.9085 0.1345 0.2029 -0.1121 0.0197 0.0115 0.0141 -0.0944 -0.0459 -0.0596 7.7095 -0.7186 -0.6504 -0.0132 0.0000 0.0000 -0.1982 0.0000 236.4828 T0368.try1-opt2.repack-nonPC.pdb.gz 174 0.5631 1.6155 1.6557 2.8795 2.9683 3.3979 3.5589 0.6597 -6.4157 0.2184 0.0834 -0.1460 0.0612 0.0172 0.0102 -0.3383 -0.3270 -0.3128 8.1432 -0.7318 -0.6592 -0.0136 0.0000 0.0000 -0.2690 0.0000 236.7410 T0368.try1-opt1.pdb.gz 174 0.5428 1.6124 1.6584 2.9147 2.9535 3.3769 3.5403 0.6892 -6.1700 0.1933 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