# 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.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 -10.4627 -0.6464 -0.5937 -0.0271 -0.0212 0.0000 -1.0373 0.0000 57.1243 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 -10.4612 -0.6430 -0.5937 -0.0271 -0.0212 0.0000 -1.0373 0.0000 58.5897 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 -10.4148 -0.6183 -0.5728 -0.0268 -0.0212 0.0000 0.0000 0.0000 62.6126 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 -10.4129 -0.6256 -0.5728 -0.0268 -0.0212 0.0000 0.0000 0.0000 64.8844 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 -9.9571 -0.6320 -0.5725 -0.0271 -0.0204 0.0000 -1.0161 0.0000 67.8278 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 -9.9572 -0.6543 -0.5725 -0.0271 -0.0204 0.0000 -1.0161 0.0000 68.9187 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 -1.2856 -0.7981 -0.6817 -0.0170 0.0000 0.0000 -1.0441 0.0000 140.5423 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 -1.2875 -0.7990 -0.6817 -0.0170 0.0000 0.0000 -1.0441 0.0000 142.9789 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 -1.5213 -0.7847 -0.6620 -0.0158 0.0000 0.0000 -1.0361 0.0000 143.9740 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 -1.5227 -0.7630 -0.6620 -0.0158 0.0000 0.0000 -1.0361 0.0000 146.0955 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 -0.5830 -0.7689 -0.6857 -0.0165 0.0000 0.0000 -0.9129 0.0000 153.8126 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 -0.5843 -0.7471 -0.6857 -0.0165 0.0000 0.0000 -0.9302 0.0000 156.6680 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 7.0694 -0.7265 -0.6440 -0.0178 0.0000 0.0000 0.0000 -1.6449 225.7110 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 6.4043 -0.7294 -0.6257 -0.0182 0.0000 0.0000 0.0000 -1.6172 227.4453 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 7.0712 -0.7254 -0.6440 -0.0178 0.0000 0.0000 0.0000 -1.6449 228.2965 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 6.4057 -0.7175 -0.6257 -0.0182 0.0000 0.0000 0.0000 -1.6172 229.1936 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 8.4101 -0.7472 -0.6420 -0.0186 0.0000 0.0000 0.0000 -1.6532 242.4571 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 8.4016 -0.7293 -0.6420 -0.0186 0.0000 0.0000 0.0000 -1.4886 245.6581 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 8.9936 -0.7078 -0.6260 -0.0187 0.0000 0.0000 0.0000 -1.6494 248.3537 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 8.9957 -0.7057 -0.6260 -0.0187 0.0000 0.0000 0.0000 -1.6494 250.3657 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 9.0030 -0.6677 -0.5891 -0.0120 0.0000 0.0000 0.0000 -1.6532 254.4875 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 9.0033 -0.6693 -0.5891 -0.0120 0.0000 0.0000 0.0000 -1.6532 254.9901 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 8.7985 -0.6919 -0.6008 -0.0181 0.0000 0.0000 0.0000 -1.6471 255.1249 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 8.8000 -0.6725 -0.6008 -0.0181 0.0000 0.0000 0.0000 -1.6471 255.5421 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 10.1452 -0.7947 -0.6919 -0.0107 0.0000 0.0000 0.0000 -1.6461 257.7157 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 10.1487 -0.7926 -0.6919 -0.0107 0.0000 0.0000 0.0000 -1.6461 259.6321 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 10.2216 -0.7714 -0.6765 -0.0104 0.0000 0.0000 0.0000 -1.6306 266.2787 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 10.4020 -0.7771 -0.6746 -0.0101 0.0000 0.0000 0.0000 -1.6155 267.1193 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 10.4024 -0.7449 -0.6746 -0.0101 0.0000 0.0000 0.0000 -1.6155 267.9630 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 10.2218 -0.7695 -0.6765 -0.0104 0.0000 0.0000 0.0000 -1.6169 268.4803 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 11.5258 -0.7374 -0.6504 -0.0132 0.0000 0.0000 -0.1982 0.0000 273.5604 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 12.1677 -0.7432 -0.6592 -0.0136 0.0000 0.0000 -0.2690 0.0000 274.3363 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 11.5252 -0.7186 -0.6504 -0.0132 0.0000 0.0000 -0.1982 0.0000 274.6395 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 0.0833 -0.1165 0.1213 0.0172 0.0038 -0.1827 -0.1519 -0.1507 11.8485 -0.7097 -0.6509 -0.0118 0.0000 0.0000 -0.2154 0.0000 276.7946 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 12.1669 -0.7318 -0.6592 -0.0136 0.0000 0.0000 -0.2690 0.0000 276.9783 T0368.try1-opt1-scwrl.pdb.gz 174 0.5508 1.6124 1.6584 2.9331 3.0132 3.4117 3.5546 0.7323 -6.3594 0.1933 0.0833 -0.1165 0.2187 0.0172 0.0038 -0.1827 -0.1519 -0.1507 11.8475 -0.7013 -0.6509 -0.0118 0.0000 0.0000 0.0000 0.0000 280.2035 T0368.try5-opt2.pdb.gz 174 0.5503 1.6308 1.6888 2.9066 2.9895 3.3725 3.5603 0.1513 -6.2128 0.2142 0.1277 -0.1024 0.1236 0.0402 0.0454 -0.1704 -0.1785 -0.2115 12.5783 -0.6308 -0.5654 -0.0092 0.0000 0.0000 0.0000 -1.6471 286.2718 T0368.try5-opt2.repack-nonPC.pdb.gz 174 0.5630 1.6308 1.6888 2.9681 3.0809 3.4091 3.5805 0.1634 -6.0888 0.2142 0.1277 -0.1024 0.0894 0.0402 0.0454 -0.1704 -0.1785 -0.2115 12.5807 -0.6452 -0.5654 -0.0092 0.0000 0.0000 0.0000 -1.6471 289.7768 T0368.try5-opt2.gromacs0.pdb.gz 174 0.5571 1.6262 1.7180 2.9440 3.0100 3.3850 3.5612 0.1505 -4.8608 0.3242 0.2483 -0.0711 0.0449 0.0345 0.0519 0.1996 0.1722 0.1436 12.1227 -0.6177 -0.5513 -0.0094 0.0000 0.0000 0.0000 -1.6132 292.8989 T0368.try5-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5683 1.6262 1.7180 2.9808 3.0728 3.4097 3.5805 0.1829 -4.9136 0.3242 0.2483 -0.0711 0.0496 0.0345 0.0519 0.1996 0.1722 0.1436 12.1225 -0.6136 -0.5513 -0.0094 0.0000 0.0000 0.0000 -1.6132 295.2545 T0368.try5-opt1.pdb.gz 174 0.5636 1.6218 1.7082 2.9584 3.0403 3.4114 3.5776 0.2274 -6.0923 0.2464 0.1478 -0.1126 0.1898 0.0345 0.0527 -0.0570 -0.0981 -0.1441 13.2671 -0.6137 -0.5520 -0.0087 0.0000 0.0000 0.0000 -1.6366 299.3989 T0368.try5-opt1-scwrl.pdb.gz 174 0.5743 1.6218 1.7082 3.0068 3.0715 3.4433 3.6102 0.2493 -6.2976 0.2464 0.1478 -0.1126 0.2462 0.0345 0.0527 -0.0570 -0.0981 -0.1441 13.2656 -0.6146 -0.5520 -0.0087 0.0000 0.0000 -0.3602 0.0000 303.1336 T0368.try3-opt2.pdb.gz 174 0.5442 1.5739 1.6764 2.8217 2.9041 3.3323 3.5725 0.1176 -6.2199 0.1716 0.0792 -0.1175 0.1429 0.0402 0.0131 -0.2839 -0.3121 -0.3076 17.8053 -0.6923 -0.6351 -0.0160 0.0000 0.0000 0.0000 -1.6469 330.4465 T0368.try3-opt2.repack-nonPC.pdb.gz 174 0.5640 1.5739 1.6764 2.8590 2.9660 3.3573 3.5894 0.1314 -6.3808 0.1716 0.0792 -0.1175 0.1086 0.0402 0.0131 -0.2839 -0.3121 -0.3076 17.8073 -0.7232 -0.6351 -0.0160 0.0000 0.0000 0.0000 -1.6469 331.4004 T0368.try8-opt1.pdb 174 0.5539 1.6384 1.6794 2.9995 3.1056 3.5516 3.6636 0.6305 -5.9032 0.2310 0.1159 -0.1556 0.2908 0.0402 0.0550 0.2130 0.0028 0.0027 15.9039 -0.5721 -0.4982 -0.0183 -0.0089 0.0000 0.0000 0.0000 335.3452 T0368.try3-opt2.gromacs0.repack-nonPC.pdb.gz 174 0.5562 1.5749 1.6829 2.8505 2.9630 3.3633 3.5886 0.1127 -5.6531 0.1987 0.2135 -0.0990 0.0415 0.0172 0.0177 -0.1400 -0.1642 -0.1677 17.8428 -0.7159 -0.6169 -0.0163 0.0000 0.0000 0.0000 -1.6477 336.6569 T0368.try3-opt2.gromacs0.pdb.gz 174 0.5442 1.5749 1.6829 2.8456 2.9265 3.3386 3.5738 0.1189 -5.3844 0.1987 0.2135 -0.0990 0.0416 0.0172 0.0177 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