# 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 + 100 * 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 T0347.try5-opt2.pdb.gz 205 0.5416 1.6417 1.7122 2.9522 3.0056 3.3595 3.6200 0.7627 -5.3961 0.3953 0.1718 -0.1197 0.2182 0.0390 0.0759 0.0333 -0.0135 -0.0237 0.0000 -0.5896 -0.4760 -0.0837 -0.0534 0.0000 0.0000 0.0000 170.2122 T0347.try4-opt1.pdb 205 0.5446 1.6932 1.7047 2.9983 3.0517 3.3945 3.6171 1.9233 -5.7716 0.3523 0.1661 -0.1452 0.2377 0.0390 0.0804 0.0326 -0.0175 -0.0324 0.0000 -0.5603 -0.4521 -0.0834 -0.0564 0.0000 0.0000 0.0000 173.5546 T0347.try5-opt2.repack-nonPC.pdb.gz 205 0.5598 1.6417 1.7122 3.0740 3.0486 3.3959 3.6233 0.7685 -5.1599 0.3953 0.1718 -0.1197 0.1649 0.0390 0.0759 0.0333 -0.0135 -0.0237 0.0000 -0.5516 -0.4760 -0.0837 -0.0534 0.0000 0.0000 0.0000 174.0517 T0347.try2-opt2.pdb.gz 205 0.5471 1.6640 1.7194 2.9845 3.0412 3.4452 3.6724 2.0590 -5.6286 0.2738 0.1683 -0.1626 0.2238 0.0488 0.0866 0.0219 -0.0141 -0.0192 0.0000 -0.6250 -0.5090 -0.0848 -0.0529 0.0000 0.0000 0.0000 174.4361 T0347.chimera.pdb.gz~ 205 0.5472 1.5872 1.6555 2.9895 3.0473 3.4464 3.6628 1.5644 -5.4994 0.2483 0.1808 -0.1479 0.1979 0.0488 0.1107 -0.0283 -0.0741 -0.0809 0.0000 -0.5992 -0.4955 -0.0890 -0.0603 0.0000 0.0000 0.0000 174.4858 T0347.chimera4.pdb.gz~ 205 0.5472 1.5872 1.6555 2.9895 3.0473 3.4464 3.6628 1.5644 -5.4994 0.2483 0.1808 -0.1479 0.1979 0.0488 0.1107 -0.0283 -0.0741 -0.0809 0.0000 -0.5992 -0.4955 -0.0890 -0.0603 0.0000 0.0000 0.0000 174.4858 T0347.try3-opt2.pdb.gz 205 0.5472 1.5872 1.6555 2.9895 3.0473 3.4464 3.6628 1.5644 -5.4994 0.2483 0.1808 -0.1479 0.1979 0.0488 0.1107 -0.0283 -0.0741 -0.0809 0.0000 -0.5992 -0.4955 -0.0890 -0.0603 0.0000 0.0000 0.0000 174.4858 T0347.try5-opt1.pdb.gz 205 0.5456 1.6500 1.7213 3.0050 3.0453 3.3971 3.6366 0.9421 -5.3877 0.3840 0.1753 -0.1241 0.2723 0.0293 0.0822 0.0510 0.0004 -0.0092 0.0000 -0.5871 -0.4757 -0.0830 -0.0526 0.0000 0.0000 0.0000 174.8660 T0347.try2-opt1.pdb.gz 205 0.5503 1.6782 1.7271 3.0038 3.0723 3.4661 3.6840 2.2546 -5.5507 0.3014 0.1687 -0.1456 0.2795 0.0585 0.0878 0.0215 -0.0087 -0.0207 0.0000 -0.6310 -0.5081 -0.0849 -0.0512 0.0000 0.0000 0.0000 178.2835 T0347.try3-opt2.repack-nonPC.pdb.gz 205 0.5434 1.5872 1.6555 3.0999 3.1171 3.5167 3.6786 1.5762 -5.3623 0.2483 0.1808 -0.1479 0.1527 0.0488 0.1107 -0.0283 -0.0741 -0.0809 0.0000 -0.6079 -0.4955 -0.0890 -0.0603 0.0000 0.0000 0.0000 178.3773 T0347.try2-opt2.repack-nonPC.pdb.gz 205 0.5427 1.6640 1.7194 3.0900 3.1228 3.5308 3.7045 2.1722 -5.3969 0.2738 0.1683 -0.1626 0.1656 0.0488 0.0866 0.0219 -0.0141 -0.0192 0.0000 -0.6184 -0.5090 -0.0848 -0.0529 0.0000 0.0000 0.0000 179.2843 T0347.try4-opt1-scwrl.pdb 205 0.5411 1.6932 1.7047 3.1021 3.1207 3.4524 3.6271 1.8966 -5.9525 0.3523 0.1661 -0.1452 0.3868 0.0390 0.0804 0.0326 -0.0175 -0.0324 0.0000 -0.5232 -0.4521 -0.0834 -0.0564 0.0000 0.0000 0.0000 179.5687 T0347.try3-opt1.pdb.gz 205 0.5160 1.6132 1.6686 3.0231 3.0778 3.5344 3.7389 3.0034 -5.4000 0.2499 0.1742 -0.1325 0.1934 0.0488 0.0991 0.0835 0.0491 0.0341 0.0000 -0.6021 -0.4878 -0.0889 -0.0586 0.0000 0.0000 0.0000 180.1098 T0347.try1-opt2.pdb.gz 205 0.5573 1.6787 1.7478 3.0430 3.1256 3.5027 3.6941 1.5034 -5.2728 0.2276 0.1815 -0.0967 0.1924 0.0293 0.0876 0.2496 0.2525 0.2245 0.0000 -0.5398 -0.4281 -0.0778 -0.0599 0.0000 0.0000 0.0000 181.0348 T0347.try5-opt1-scwrl.pdb.gz 205 0.5695 1.6500 1.7213 3.1673 3.1501 3.4364 3.6506 0.9101 -5.8934 0.3840 0.1753 -0.1241 0.4259 0.0293 0.0822 0.0510 0.0004 -0.0092 0.0000 -0.5519 -0.4757 -0.0830 -0.0526 0.0000 0.0000 0.0000 181.0700 T0347.try5-opt2.gromacs0.pdb.gz 205 0.5413 1.6517 1.7272 2.9993 3.0323 3.3642 3.6195 0.7640 -3.1728 0.5985 0.2704 -0.0522 0.0579 0.0244 0.0565 0.6652 0.6139 0.5754 0.0000 -0.5724 -0.4634 -0.0808 -0.0504 0.0000 0.0000 0.0000 184.2930 T0347.try3-opt2.gromacs0.pdb.gz 205 0.5497 1.6028 1.6740 3.0338 3.0693 3.4629 3.6628 1.5643 -3.8251 0.5277 0.2637 -0.0997 0.0747 0.0293 0.0727 0.5536 0.5087 0.4847 0.0000 -0.5849 -0.4784 -0.0842 -0.0561 0.0000 0.0000 0.0000 184.9558 T0347.try5-opt2.gromacs0.repack-nonPC.pdb.gz 205 0.5540 1.6517 1.7272 3.0399 3.0452 3.3930 3.6311 0.7816 -3.3125 0.5985 0.2704 -0.0522 0.0694 0.0244 0.0565 0.6652 0.6139 0.5754 0.0000 -0.5692 -0.4634 -0.0808 -0.0504 0.0000 0.0000 0.0000 185.4227 T0347.try1-opt2.repack-nonPC.pdb.gz 205 0.5675 1.6787 1.7478 3.1294 3.1595 3.5539 3.7046 1.5808 -4.8370 0.2276 0.1815 -0.0967 0.1546 0.0293 0.0876 0.2496 0.2525 0.2245 0.0000 -0.5295 -0.4281 -0.0778 -0.0599 0.0000 0.0000 0.0000 185.6111 T0347.try2-opt2.gromacs0.pdb.gz 205 0.5477 1.6870 1.7347 3.0302 3.0565 3.4632 3.6688 2.0601 -3.8682 0.4877 0.2681 -0.1340 0.0478 0.0293 0.0687 0.5491 0.5460 0.5133 0.0000 -0.6124 -0.4916 -0.0796 -0.0485 0.0000 0.0000 0.0000 185.7139 T0347.try2-opt1-scwrl.pdb.gz 205 0.5694 1.6782 1.7271 3.1298 3.1527 3.5408 3.7167 2.3598 -5.8473 0.3014 0.1687 -0.1456 0.4508 0.0585 0.0878 0.0215 -0.0087 -0.0207 0.0000 -0.5640 -0.5081 -0.0849 -0.0512 0.0000 0.0000 0.0000 185.8420 T0347.try3-opt2.gromacs0.repack-nonPC.pdb.gz 205 0.5512 1.6028 1.6740 3.1014 3.1211 3.5123 3.6786 1.6184 -3.9150 0.5277 0.2637 -0.0997 0.0546 0.0293 0.0727 0.5536 0.5087 0.4847 0.0000 -0.5746 -0.4784 -0.0842 -0.0561 0.0000 0.0000 0.0000 187.1560 T0347.try3-opt1-scwrl.pdb.gz 205 0.5365 1.6132 1.6686 3.1300 3.1871 3.6136 3.7672 3.1189 -5.7762 0.2499 0.1742 -0.1325 0.3474 0.0488 0.0991 0.0835 0.0491 0.0341 0.0000 -0.5596 -0.4878 -0.0889 -0.0586 0.0000 0.0000 0.0000 187.1774 T0347.try2-opt2.gromacs0.repack-nonPC.pdb.gz 205 0.5520 1.6870 1.7347 3.1285 3.1275 3.5028 3.6782 2.1275 -4.1336 0.4877 0.2681 -0.1340 0.0412 0.0293 0.0687 0.5491 0.5460 0.5133 0.0000 -0.6129 -0.4916 -0.0796 -0.0485 0.0000 0.0000 0.0000 187.9898 T0347.try1-opt1.pdb.gz 205 0.5651 1.7006 1.7420 3.0988 3.1699 3.5485 3.7157 1.5673 -5.0736 0.2221 0.1902 -0.0128 0.3049 0.0293 0.0974 0.5182 0.4932 0.4586 0.0000 -0.4994 -0.4072 -0.0692 -0.0531 0.0000 0.0000 0.0000 191.5904 T0347.try1-opt2.gromacs0.pdb.gz 205 0.5600 1.6995 1.7525 3.0695 3.1345 3.5079 3.6988 1.5030 -3.7024 0.5767 0.2710 -0.0219 0.0547 0.0098 0.0579 0.8916 0.8948 0.8290 0.0000 -0.5191 -0.4057 -0.0726 -0.0556 0.0000 0.0000 0.0000 191.7787 T0347.chimera-renum.pdb.gz 205 0.5476 1.6782 1.7116 3.1122 3.1112 3.4369 3.6703 2.2674 -5.4644 0.2285 0.1688 -0.1432 0.8559 0.2293 0.1046 0.0559 0.0230 0.0027 0.0000 -0.6352 -0.5153 -0.0892 -0.0556 0.0000 0.0000 0.0000 193.1580 T0347.try1-opt1-scwrl.pdb.gz 205 0.5653 1.7006 1.7420 3.1397 3.1767 3.5619 3.7206 1.5704 -5.0721 0.2221 0.1902 -0.0128 0.3402 0.0293 0.0974 0.5182 0.4932 0.4586 0.0000 -0.4923 -0.4072 -0.0692 -0.0531 0.0000 0.0000 0.0000 193.3227 T0347.chimera3.pdb.gz 205 0.5297 1.6407 1.6384 3.0223 3.1267 3.5081 3.7275 6.1810 -5.7483 0.3180 0.2100 -0.1132 0.1755 0.0390 0.3315 -0.0243 -0.0797 -0.0928 0.0000 -0.5621 -0.4535 -0.0829 -0.0571 0.0000 0.0000 0.0000 209.3613 T0347.chimera3_renum.pdb.gz 205 0.5297 1.6407 1.6384 3.0223 3.1267 3.5081 3.7275 6.1810 -5.7483 0.3180 0.2100 -0.1132 0.1755 0.0390 0.3315 -0.0243 -0.0797 -0.0928 0.0000 -0.5621 -0.4535 -0.0829 -0.0571 0.0000 0.0000 0.0000 209.3613 T0347.chimera2-renum.pdb.gz 205 0.5980 1.7067 1.7447 4.0174 3.8218 4.1681 3.7848 0.1368 -5.6549 0.2290 0.1781 -0.1549 1.6336 0.1610 0.1465 0.0221 -0.0088 -0.0322 0.0000 -0.6497 -0.5153 -0.0892 -0.0556 0.0000 0.0000 0.0000 247.7127 T0347.chimera4.pdb.gz 205 0.5133 1.6495 1.6904 3.0126 3.0847 3.4688 3.7101 14.0982 -5.3546 0.3720 0.2333 -0.0877 0.2036 0.0439 0.6583 0.0160 -0.0359 -0.0487 0.0000 -0.5789 -0.4741 -0.0829 -0.0571 0.0000 0.0000 0.0000 259.4141 T0347.chimera4_renum.pdb.gz 205 0.5133 1.6495 1.6904 3.0126 3.0847 3.4688 3.7101 14.0982 -5.3546 0.3720 0.2333 -0.0877 0.2036 0.0439 0.6583 0.0160 -0.0359 -0.0487 0.0000 -0.5789 -0.4741 -0.0829 -0.0571 0.0000 0.0000 0.0000 259.4141 chimera-1-2.pdb.gz 205 0.8146 2.8170 2.6467 7.7472 8.6203 8.3730 6.3383 -0.6106 -5.6358 0.2402 0.1701 -0.1466 5.9002 2.1659 0.1098 0.0123 -0.0152 -0.0368 0.0000 -0.6492 -0.5119 -0.0912 -0.0556 0.0000 0.0000 0.0000 572.9688