# cost function cost = # ( 15 * wet6.5(6.5, /log(length)) + 5 * near_backbone(9.65) + 5 * way_back(8.9) + 15 * dry5(5) + 25 * dry6.5(6.5) + 15 * dry8(8) + 5 * dry12(12) + 1 * phobic_fit + 3 * 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 + 20 * constraints + 5 * hbond_geom + 10 * hbond_geom_backbone + 50 * hbond_geom_beta + 100 * hbond_geom_beta_pair + 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 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 T0300.try9-opt2.pdb.gz 102 0.5161 1.4620 1.5138 2.8576 2.9293 3.5504 3.8701 2.9293 -6.6791 0.1261 0.1012 -0.1702 0.0506 0.0196 0.0208 -0.4062 -0.5053 -0.5043 -0.4828 -0.8936 -0.6342 -0.0071 0.0000 0.0000 173.4474 T0300.try13-opt2.pdb.gz 102 0.4936 1.4269 1.5373 2.8711 2.9695 3.4925 3.8046 3.3321 -6.2360 0.1654 0.1140 -0.1275 0.1149 0.0392 0.0520 -0.3525 -0.3505 -0.3494 -0.5743 -0.7646 -0.5326 -0.0143 -0.0138 0.0000 177.0287 T0300.try10-opt2.pdb.gz 102 0.5140 1.4262 1.5137 2.8596 3.0225 3.6156 3.8779 3.3957 -6.8922 0.0815 0.0740 -0.1371 0.0521 0.0098 0.0105 -0.2564 -0.3700 -0.3695 -0.4034 -0.8762 -0.6642 -0.0055 0.0000 0.0000 177.8975 T0300.try9-opt2.gromacs0.pdb.gz 102 0.5313 1.4764 1.5242 2.9034 2.9478 3.5544 3.8687 2.9326 -5.9740 0.1116 0.1617 -0.1281 0.0044 0.0098 0.0000 -0.1091 -0.1898 -0.1922 -0.4642 -0.8784 -0.6088 -0.0058 0.0000 0.0000 178.4966 T0300.try6-opt2.pdb.gz 102 0.5013 1.4818 1.5645 2.8179 3.0246 3.5194 3.8148 3.9508 -6.1110 0.1827 0.0962 -0.0717 0.1003 0.0000 0.0266 -0.4818 -0.5284 -0.5257 -0.4888 -0.8622 -0.6256 -0.0137 0.0000 0.0000 178.8682 T0300.try9-opt2.repack-nonPC.pdb.gz 102 0.5658 1.4620 1.5138 2.9627 3.0460 3.6502 3.9136 2.9991 -6.8067 0.1261 0.1012 -0.1702 0.0253 0.0196 0.0208 -0.4062 -0.5053 -0.5043 -0.4833 -0.8269 -0.6342 -0.0071 0.0000 0.0000 179.9040 T0300.try13-opt2.repack-nonPC.pdb.gz 102 0.5432 1.4269 1.5373 2.9406 3.0498 3.5330 3.7944 3.3167 -6.3875 0.1654 0.1140 -0.1275 0.0993 0.0392 0.0520 -0.3525 -0.3505 -0.3494 -0.5652 -0.6946 -0.5326 -0.0143 -0.0138 0.0000 181.1322 T0300.try12-opt2.pdb.gz 102 0.5371 1.5024 1.5897 2.9088 2.9638 3.5426 3.8859 2.3519 -5.9446 0.1584 0.1070 -0.1255 0.0805 0.0392 0.0438 -0.3119 -0.3309 -0.3277 -0.5374 -0.7064 -0.5225 0.0000 0.0000 0.0000 182.0004 T0300.try10-opt2.repack-nonPC.pdb.gz 102 0.5356 1.4262 1.5137 2.9377 3.0730 3.6516 3.9049 3.3673 -6.6891 0.0815 0.0740 -0.1371 0.0563 0.0098 0.0105 -0.2564 -0.3700 -0.3695 -0.4033 -0.8078 -0.6642 -0.0055 0.0000 0.0000 182.3414 T0300.try6-opt2.repack-nonPC.pdb.gz 102 0.5350 1.4818 1.5645 2.8762 3.1103 3.6309 3.8690 4.0080 -6.2779 0.1827 0.0962 -0.0717 0.0632 0.0000 0.0266 -0.4818 -0.5284 -0.5257 -0.4789 -0.7649 -0.6256 -0.0137 0.0000 0.0000 183.8347 T0300.try10-opt1.pdb.gz 102 0.5158 1.4424 1.5326 2.9120 3.0802 3.6864 3.9185 3.4310 -6.8235 0.0898 0.0712 -0.1357 0.0781 0.0000 0.0068 -0.1260 -0.2251 -0.2235 -0.3838 -0.8316 -0.6382 -0.0042 0.0000 0.0000 183.9531 T0300.try10-opt2.gromacs0.pdb.gz 102 0.5168 1.4500 1.5265 2.9011 3.0440 3.6207 3.8765 3.3961 -6.2845 0.0932 0.1630 -0.1365 0.0143 0.0098 0.0053 0.0419 -0.0525 -0.0496 -0.3721 -0.8498 -0.6343 -0.0038 0.0000 0.0000 184.1243 T0300.try5-opt2.pdb.gz 102 0.4766 1.4391 1.5310 2.8249 3.0277 3.4901 3.7577 3.9966 -6.2280 0.1367 0.0894 -0.0528 0.1025 0.0196 0.0270 -0.3814 -0.4458 -0.4430 -0.2007 -0.8417 -0.6234 0.0000 0.0000 0.0000 184.2740 T0300.try13-opt2.gromacs0.pdb.gz 102 0.4899 1.4460 1.5511 2.8977 3.0052 3.5148 3.8127 3.3377 -5.4972 0.1386 0.2132 -0.1147 0.0162 0.0294 0.0209 0.3492 0.3926 0.3918 -0.5599 -0.7428 -0.5201 -0.0121 0.0000 0.0000 184.7905 T0300.try13-opt1.pdb.gz 102 0.5232 1.4522 1.5353 2.9656 3.0410 3.5486 3.8269 3.3863 -6.2776 0.1710 0.1140 -0.1331 0.1682 0.0588 0.0444 -0.2623 -0.2683 -0.2672 -0.5541 -0.6532 -0.5087 -0.0094 -0.0068 0.0000 185.0626 T0300.try13-opt1-scwrl.pdb.gz 102 0.5250 1.4522 1.5353 2.9567 3.0663 3.5652 3.8156 3.3725 -6.5458 0.1710 0.1140 -0.1331 0.2008 0.0588 0.0444 -0.2623 -0.2683 -0.2672 -0.5540 -0.6743 -0.5087 -0.0094 -0.0068 0.0000 185.5100 T0300.try9-opt1.pdb.gz 102 0.5480 1.4611 1.5198 2.9139 3.0509 3.6796 4.0071 3.2409 -6.6647 0.1423 0.0945 -0.1540 0.0759 0.0392 0.0108 -0.2445 -0.3488 -0.3479 -0.2993 -0.8323 -0.6170 -0.0082 0.0000 0.0000 185.9980 T0300.try6-opt1.pdb.gz 102 0.5088 1.4805 1.5752 2.8591 3.1113 3.6234 3.8836 4.1543 -5.7514 0.1294 0.0876 -0.0447 0.1102 0.0000 0.0203 -0.4072 -0.4256 -0.4211 -0.4576 -0.8321 -0.6168 -0.0126 0.0000 0.0000 186.1517 T0300.try3-opt2.pdb.gz 102 0.4995 1.4653 1.5005 2.7987 2.9846 3.4852 3.7531 4.1762 -6.5412 0.0988 0.0791 -0.1229 0.1262 0.0196 0.0166 -0.3454 -0.4053 -0.4025 0.0443 -0.8416 -0.6355 0.0000 0.0000 0.0000 186.5928 T0300.try10-opt1-scwrl.pdb.gz 102 0.5382 1.4424 1.5326 2.9493 3.1011 3.7047 3.9326 3.3895 -6.8906 0.0898 0.0712 -0.1357 0.1317 0.0000 0.0068 -0.1260 -0.2251 -0.2235 -0.3817 -0.8146 -0.6382 -0.0042 0.0000 0.0000 186.6723 T0300.try12-opt2.repack-nonPC.pdb.gz 102 0.5447 1.5024 1.5897 2.9956 3.0476 3.5807 3.9059 2.3487 -6.0869 0.1584 0.1070 -0.1255 0.1058 0.0392 0.0438 -0.3119 -0.3309 -0.3277 -0.5193 -0.6479 -0.5225 0.0000 0.0000 0.0000 186.9127 T0300.try5-opt1.pdb.gz 102 0.4980 1.4404 1.5316 2.8509 3.0509 3.5210 3.7784 4.0691 -6.0504 0.1343 0.0858 -0.0415 0.1161 0.0098 0.0243 -0.3615 -0.4082 -0.4054 -0.1900 -0.8141 -0.6136 0.0000 0.0000 0.0000 187.5139 T0300.try6-opt2.gromacs0.pdb.gz 102 0.5042 1.5215 1.5993 2.8602 3.0468 3.5226 3.8145 3.9576 -4.8297 0.1173 0.1989 0.0048 0.0254 0.0098 0.0176 0.1781 0.2003 0.2043 -0.4953 -0.8736 -0.6136 -0.0132 0.0000 0.0000 187.7226 T0300.try9-opt1-scwrl.pdb.gz 102 0.5478 1.4611 1.5198 2.9552 3.0730 3.6782 4.0150 3.2300 -6.7360 0.1423 0.0945 -0.1540 0.1289 0.0392 0.0108 -0.2445 -0.3488 -0.3479 -0.3007 -0.8022 -0.6170 -0.0082 0.0000 0.0000 188.1445 T0300.try5-opt2.repack-nonPC.pdb.gz 102 0.5068 1.4391 1.5310 2.9026 3.0878 3.5526 3.7964 4.1181 -6.3486 0.1367 0.0894 -0.0528 0.0713 0.0196 0.0270 -0.3814 -0.4458 -0.4430 -0.1905 -0.7753 -0.6234 0.0000 0.0000 0.0000 188.1974 T0300.try6-opt1-scwrl.pdb.gz 102 0.5381 1.4805 1.5752 2.9275 3.1641 3.6710 3.9205 4.1879 -6.3045 0.1294 0.0876 -0.0447 0.1699 0.0000 0.0203 -0.4072 -0.4256 -0.4211 -0.4539 -0.7551 -0.6168 -0.0126 0.0000 0.0000 189.8629 T0300.try12-opt2.gromacs0.pdb.gz 102 0.5382 1.5151 1.5990 2.9328 3.0014 3.5502 3.8803 2.3555 -5.1342 0.2023 0.2040 -0.1165 0.0048 0.0196 0.0286 0.4816 0.4844 0.4870 -0.5172 -0.7180 -0.5242 0.0000 0.0000 0.0000 190.0431 T0300.try3-opt2.repack-nonPC.pdb.gz 102 0.4989 1.4653 1.5005 2.8702 3.0245 3.5266 3.7741 4.2679 -6.2838 0.0988 0.0791 -0.1229 0.1153 0.0196 0.0166 -0.3454 -0.4053 -0.4025 0.0474 -0.8227 -0.6355 0.0000 0.0000 0.0000 190.1822 T0300.try3-opt1.pdb.gz 102 0.5017 1.4928 1.5133 2.8476 3.0254 3.5275 3.7762 4.1606 -6.4886 0.1045 0.0767 -0.1232 0.1451 0.0294 0.0095 -0.2411 -0.2847 -0.2808 0.0277 -0.7841 -0.6051 0.0000 0.0000 0.0000 190.4729 T0300.try8-opt2.pdb.gz 102 0.4932 1.4267 1.5185 2.8194 2.9552 3.6344 4.0403 4.9649 -6.6633 0.1314 0.0750 -0.1858 0.0589 0.0490 0.0144 -0.4423 -0.5371 -0.5371 0.2178 -0.8460 -0.6375 -0.0069 0.0000 0.0000 190.8321 T0300.try5-opt1-scwrl.pdb.gz 102 0.5119 1.4404 1.5316 2.9476 3.0915 3.5509 3.8115 4.0971 -6.3411 0.1343 0.0858 -0.0415 0.1601 0.0098 0.0243 -0.3615 -0.4082 -0.4054 -0.1907 -0.7715 -0.6136 0.0000 0.0000 0.0000 191.0361 T0300.try12-opt1.pdb.gz 102 0.5467 1.5019 1.5886 3.0141 3.0332 3.6140 3.9622 2.6741 -5.9318 0.1821 0.1147 -0.1292 0.1512 0.0392 0.0393 -0.0996 -0.1379 -0.1352 -0.4963 -0.6645 -0.5031 0.0000 0.0000 0.0000 191.0512 T0300.try1-opt2.pdb.gz 102 0.5121 1.5445 1.5793 2.8911 3.0528 3.5070 3.7234 1.0588 -6.4666 0.1224 0.0859 -0.0525 0.0757 0.0294 0.0495 -0.1405 -0.1725 -0.1727 0.3167 -0.8828 -0.6636 -0.0191 -0.0190 0.0000 192.5894 T0300.try5-opt2.gromacs0.pdb.gz 102 0.4831 1.4506 1.5469 2.8599 3.0509 3.5033 3.7572 4.0023 -4.8459 0.1340 0.1986 0.0233 0.0130 0.0098 0.0155 0.1036 0.1261 0.1301 -0.1921 -0.8146 -0.5973 0.0000 0.0000 0.0000 192.8667 T0300.try12-opt1-scwrl.pdb.gz 102 0.5633 1.5019 1.5886 3.0615 3.0638 3.6086 3.9556 2.6747 -6.2809 0.1821 0.1147 -0.1292 0.2083 0.0392 0.0393 -0.0996 -0.1379 -0.1352 -0.4922 -0.6331 -0.5031 0.0000 0.0000 0.0000 192.9953 T0300.try3-opt1-scwrl.pdb.gz 102 0.5216 1.4928 1.5133 2.9263 3.0519 3.5450 3.7781 4.1726 -6.7285 0.1045 0.0767 -0.1232 0.2104 0.0294 0.0095 -0.2411 -0.2847 -0.2808 0.0280 -0.7820 -0.6051 0.0000 0.0000 0.0000 193.5011 T0300.try3-opt2.gromacs0.pdb.gz 102 0.5082 1.4944 1.5176 2.8472 3.0033 3.4914 3.7532 4.1786 -5.4899 0.1098 0.2044 -0.0920 0.0357 0.0196 0.0100 0.0080 -0.0251 -0.0212 0.0668 -0.8182 -0.6094 0.0000 0.0000 0.0000 193.7815 T0300.try8-opt2.repack-nonPC.pdb.gz 102 0.5027 1.4267 1.5185 2.9436 3.0253 3.6849 4.0668 4.9732 -6.8555 0.1314 0.0750 -0.1858 0.0493 0.0490 0.0144 -0.4423 -0.5371 -0.5371 0.2194 -0.7902 -0.6375 -0.0069 0.0000 0.0000 195.0298 T0300.try8-opt1.pdb.gz 102 0.5088 1.4171 1.5250 2.8830 3.0036 3.6589 4.0547 4.9713 -6.7757 0.1489 0.0899 -0.1563 0.1108 0.0490 0.0150 -0.4384 -0.5334 -0.5333 0.2250 -0.7935 -0.6175 -0.0069 0.0000 0.0000 195.4091 T0300.try11-opt2.pdb.gz 102 0.5436 1.5874 1.6944 2.9426 2.9410 3.4242 3.6932 1.5334 -6.4044 0.1743 0.0896 -0.2203 0.1334 0.0588 0.0219 0.0242 -0.0121 -0.0123 0.3108 -0.7203 -0.5062 -0.0135 0.0000 0.0000 195.8025 T0300.try8-opt1-scwrl.pdb.gz 102 0.5089 1.4171 1.5250 2.9276 3.0343 3.6820 4.0762 5.0093 -6.9864 0.1489 0.0899 -0.1563 0.1238 0.0490 0.0150 -0.4384 -0.5334 -0.5333 0.2225 -0.7933 -0.6175 -0.0069 0.0000 0.0000 196.9188 T0300.try8-opt2.gromacs0.pdb.gz 102 0.4948 1.4454 1.5422 2.8978 2.9875 3.6442 4.0438 4.9711 -6.0331 0.1028 0.1694 -0.1516 0.0266 0.0196 0.0044 -0.0684 -0.1718 -0.1769 0.2206 -0.8265 -0.6213 -0.0062 0.0000 0.0000 197.4314 T0300.try1-opt1.pdb.gz 102 0.5338 1.5474 1.5802 2.9036 3.0762 3.5498 3.7344 1.1974 -6.2937 0.1535 0.0796 -0.0567 0.1271 0.0392 0.0509 -0.0836 -0.1306 -0.1309 0.3324 -0.8324 -0.6297 -0.0175 -0.0176 0.0000 197.6459 T0300.try1-opt2.repack-nonPC.pdb.gz 102 0.5461 1.5445 1.5793 3.0229 3.1422 3.5835 3.7400 1.2004 -6.4876 0.1224 0.0859 -0.0525 0.0534 0.0294 0.0495 -0.1405 -0.1725 -0.1727 0.3132 -0.8586 -0.6636 -0.0191 -0.0190 0.0000 198.2267 T0300.try7-opt2.pdb.gz 102 0.4953 1.4124 1.4623 2.7964 3.0259 3.6483 3.9327 4.5624 -6.6133 0.0857 0.0904 -0.0821 0.0363 0.0000 0.0338 -0.4776 -0.5280 -0.5273 0.5156 -0.8162 -0.6280 -0.0075 0.0000 0.0000 198.3561 T0300.try11-opt2.repack-nonPC.pdb.gz 102 0.5615 1.5874 1.6944 2.9903 3.0109 3.4857 3.6946 1.5487 -6.2531 0.1743 0.0896 -0.2203 0.0974 0.0588 0.0219 0.0242 -0.0121 -0.0123 0.3267 -0.6766 -0.5062 -0.0135 0.0000 0.0000 199.7484 rotateFromTry3attempt1.renum.pdb 102 0.5151 1.4609 1.5298 2.9483 3.1290 3.5933 3.8346 4.1148 -5.7139 0.0986 0.0792 -0.0559 0.4615 0.0098 0.0166 -0.2868 -0.3328 -0.3301 -0.1998 -0.8055 -0.6235 0.0000 0.0000 0.0000 200.1037 T0300.try7-opt2.repack-nonPC.pdb.gz 102 0.5052 1.4124 1.4623 2.8596 3.0819 3.6909 3.9452 4.5867 -6.9367 0.0857 0.0904 -0.0821 0.0383 0.0000 0.0338 -0.4776 -0.5280 -0.5273 0.5179 -0.7909 -0.6280 -0.0075 0.0000 0.0000 200.8181 T0300.try1-opt2.gromacs0.pdb.gz 102 0.5237 1.5520 1.5878 2.9311 3.0649 3.5152 3.7233 1.0605 -5.3704 0.1143 0.1917 -0.0014 0.0221 0.0196 0.0288 0.6855 0.7659 0.7693 0.3222 -0.8606 -0.6331 -0.0190 -0.0186 0.0000 202.2851 T0300.try11-opt2.gromacs0.pdb.gz 102 0.5431 1.5855 1.7275 3.0149 2.9694 3.4399 3.6948 1.5367 -5.4538 0.1468 0.1901 -0.2116 0.0262 0.0000 0.0182 0.4518 0.4083 0.4088 0.3241 -0.7011 -0.4903 -0.0145 0.0000 0.0000 202.3159 T0300.try4-opt2.pdb.gz 102 0.4789 1.4115 1.5008 2.7661 2.9283 3.6099 3.9174 6.2122 -6.6672 0.0988 0.0811 -0.1169 0.0590 0.0000 0.0142 -0.5438 -0.5902 -0.5886 0.9092 -0.8801 -0.6932 0.0000 0.0000 0.0000 202.4065 T0300.try1-opt1-scwrl.pdb.gz 102 0.5710 1.5474 1.5802 3.0267 3.1683 3.6207 3.7515 1.1486 -6.7822 0.1535 0.0796 -0.0567 0.1637 0.0392 0.0509 -0.0836 -0.1306 -0.1309 0.3358 -0.8271 -0.6297 -0.0175 -0.0176 0.0000 202.8148 T0300.try11-opt1.pdb.gz 102 0.5558 1.5925 1.6924 2.9852 2.9933 3.4870 3.7124 1.6247 -6.3567 0.1920 0.0845 -0.2211 0.2010 0.0686 0.0101 0.2360 0.1680 0.1681 0.3700 -0.6525 -0.4870 -0.0107 0.0000 0.0000 203.0315 T0300.try7-opt1.pdb.gz 102 0.5083 1.4151 1.4684 2.8517 3.0591 3.6901 3.9864 4.7248 -6.4328 0.0871 0.0863 -0.0804 0.0594 0.0098 0.0282 -0.1967 -0.2741 -0.2725 0.5094 -0.7926 -0.6129 -0.0076 0.0000 0.0000 203.7479 rotateFromTry3attempt2.renum.pdb 102 0.5105 1.4692 1.5704 2.9005 3.1628 3.6791 3.9606 4.1650 -4.7389 0.0986 0.0791 -0.0344 0.6377 0.0000 0.0166 -0.2240 -0.2713 -0.2686 -0.4557 -0.8060 -0.6235 0.0000 0.0000 0.0000 204.1616 T0300.try7-opt1-scwrl.pdb.gz 102 0.5175 1.4151 1.4684 2.9062 3.0873 3.7025 3.9959 4.7427 -6.9622 0.0871 0.0863 -0.0804 0.0860 0.0098 0.0282 -0.1967 -0.2741 -0.2725 0.5027 -0.7638 -0.6129 -0.0076 0.0000 0.0000 204.6099 T0300.try7-opt2.gromacs0.pdb.gz 102 0.5078 1.4115 1.4847 2.8387 3.0384 3.6532 3.9373 4.5640 -5.7399 0.0795 0.1803 -0.0492 0.0138 0.0000 0.0109 -0.0036 -0.0457 -0.0435 0.5160 -0.7950 -0.6127 -0.0077 0.0000 0.0000 204.8894 T0300.try11-opt1-scwrl.pdb.gz 102 0.5851 1.5925 1.6924 3.0065 3.0122 3.5261 3.7221 1.6450 -6.6827 0.1920 0.0845 -0.2211 0.2597 0.0686 0.0101 0.2360 0.1680 0.1681 0.3794 -0.6716 -0.4870 -0.0107 0.0000 0.0000 205.2097 T0300.try4-opt2.repack-nonPC.pdb.gz 102 0.5281 1.4115 1.5008 2.8381 3.0169 3.6899 3.9739 6.2104 -6.9425 0.0988 0.0811 -0.1169 0.0287 0.0000 0.0142 -0.5438 -0.5902 -0.5886 0.9061 -0.8659 -0.6932 0.0000 0.0000 0.0000 206.4945 T0300.try4-opt2.gromacs0.pdb.gz 102 0.4795 1.4314 1.4951 2.8113 2.9477 3.6151 3.9129 6.2107 -6.0640 0.0885 0.1536 -0.0799 0.0112 0.0000 0.0054 -0.0987 -0.1726 -0.1688 0.9181 -0.8878 -0.6789 -0.0004 0.0000 0.0000 207.8102 T0300.try4-opt1.pdb.gz 102 0.4899 1.4128 1.5012 2.8028 2.9903 3.6698 3.9527 6.2693 -6.5643 0.1299 0.0837 -0.1191 0.0832 0.0098 0.0128 -0.4620 -0.5219 -0.5176 0.9708 -0.8522 -0.6873 0.0000 0.0000 0.0000 208.5998 T0300.try4-opt1-scwrl.pdb.gz 102 0.5193 1.4128 1.5012 2.8943 3.0456 3.7380 3.9937 6.2501 -6.9763 0.1299 0.0837 -0.1191 0.1102 0.0098 0.0128 -0.4620 -0.5219 -0.5176 0.9550 -0.8493 -0.6873 0.0000 0.0000 0.0000 212.0086 georgesuggestion.renum.pdb 102 0.5375 1.5383 1.6504 2.9533 3.1559 3.7496 3.9653 3.9681 -3.5924 0.0984 0.0792 0.0433 0.6497 0.0000 0.0166 -0.2327 -0.2932 -0.2905 -0.4673 -0.8362 -0.6236 0.0000 0.0000 2.0000 212.3944 rotateFromTry2attempt1.renum.pdb 102 0.4963 1.5099 1.5456 3.0686 3.1878 3.6158 3.8748 4.7287 -5.8523 0.1313 0.0755 -0.0928 0.9531 0.1176 0.0118 -0.2295 -0.2713 -0.2670 0.0914 -0.8253 -0.6538 0.0000 0.0000 0.0000 219.6907 rotateFromTry3attempt3.renum.pdb 102 0.5018 1.4429 1.5823 2.9206 3.2016 3.7193 3.9153 4.8491 -4.2242 0.0987 0.0792 0.0448 0.5192 0.0686 0.0166 -0.2077 -0.2409 -0.2382 0.7545 -0.8194 -0.6279 -0.0043 0.0000 0.0000 230.0313 rotateFromTry3attempt3.fix.pdb 102 0.5007 1.4429 1.5823 2.8908 3.1840 3.7058 3.9159 4.8866 -3.6411 0.0987 0.0792 0.0448 0.5192 0.0686 0.0166 -0.2077 -0.2409 -0.2382 0.7545 -0.8194 -0.6279 -0.0043 0.0000 2.0000 232.7155 rotateFromTry2attempt2.renum.pdb 102 0.5186 1.5940 1.6403 3.3387 3.2251 3.6757 3.9261 5.1190 -5.8081 0.1309 0.0754 -0.0659 1.0462 0.2059 0.0118 -0.2149 -0.2622 -0.2578 0.9208 -0.8177 -0.6359 0.0000 0.0000 0.0000 246.6213 T0300.try2-opt2.pdb.gz 102 0.5043 1.4895 1.5516 2.8280 3.0377 3.5585 3.8456 5.3655 -6.5703 0.1313 0.0754 -0.1519 0.0596 0.0000 0.0118 -0.3687 -0.4080 -0.4036 3.3579 -0.8534 -0.6453 0.0000 0.0000 0.0000 255.9028 T0300.try2-opt2.repack-nonPC.pdb.gz 102 0.5438 1.4895 1.5516 2.8628 3.0935 3.6138 3.8493 5.3982 -6.9136 0.1313 0.0754 -0.1519 0.0340 0.0000 0.0118 -0.3687 -0.4080 -0.4036 3.3729 -0.8143 -0.6453 0.0000 0.0000 0.0000 258.2479 T0300.try2-opt1.pdb.gz 102 0.5348 1.4920 1.5588 2.8444 3.0774 3.5988 3.8730 5.4138 -6.3335 0.1098 0.0796 -0.1402 0.0577 0.0000 0.0101 -0.2057 -0.2503 -0.2459 3.3980 -0.8150 -0.6077 0.0000 0.0000 0.0000 261.3457 T0300.try2-opt2.gromacs0.pdb.gz 102 0.5208 1.4824 1.5531 2.8735 3.0585 3.5611 3.8458 5.3694 -5.5965 0.1020 0.1742 -0.0854 0.0174 0.0098 0.0057 -0.0726 -0.0959 -0.0920 3.3563 -0.8517 -0.6324 0.0000 0.0000 0.0000 262.2791 T0300.try2-opt1-scwrl.pdb.gz 102 0.5377 1.4920 1.5588 2.8878 3.1103 3.6232 3.8832 5.4064 -6.7933 0.1098 0.0796 -0.1402 0.1395 0.0000 0.0101 -0.2057 -0.2503 -0.2459 3.4048 -0.8015 -0.6077 0.0000 0.0000 0.0000 263.7339