wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac break pre pre pre const hbon hbon hbon hbond mis may may cost .5 r_b _ba .5 2 ic_f hain a_c pept roff _cla kbo d_a d_a d_a raint d_ge d_ge d_ge _geom sin be_ be_ ack ck it ide shes ne_ lph lph lph s om om_b om_b _beta g_a met ssb bon cla a2k a04 a06 ackb eta _pair tom al ond e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 15.0 5.0 2.0 5.0 5.0 10.0 5.0 80.0 2.0 200.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 0.0 0.0 T0334.try3-opt2.repack-n 7.4 8.4 8.5 48.0 63.5 51.6 17.9 6.6 -20.9 2.5 1.8 -1.0 11.1 0.1 13.8 1.4 1.2 1.2 155.3 -2.6 -3.5 -5.4 -7.3 0.0 0.0 0.0 359.73 T0334.try3-opt2.pdb.gz 7.5 8.4 8.5 48.0 63.4 51.5 17.9 6.6 -21.5 2.5 1.8 -1.0 13.3 0.1 13.8 1.4 1.2 1.2 155.2 -2.4 -3.5 -5.4 -7.3 0.0 0.0 0.0 361.20 T0334.try3-opt2.gromacs0 7.3 8.4 8.6 48.5 63.7 51.6 17.9 6.6 -17.8 3.2 2.6 -0.9 4.9 0.1 15.2 1.8 1.7 1.6 155.8 -2.6 -3.5 -5.3 -7.1 0.0 0.0 0.0 362.46 T0334.try3-opt2.gromacs0 7.5 8.4 8.6 48.2 63.5 51.6 17.9 6.6 -17.5 3.2 2.6 -0.9 5.6 0.1 15.2 1.8 1.7 1.6 155.8 -2.5 -3.5 -5.3 -7.1 0.0 0.0 0.0 363.05 T0334.try3-opt1.pdb.gz 7.5 8.4 8.5 48.7 64.4 52.1 18.1 7.1 -20.8 2.6 2.0 -0.8 22.1 0.2 19.0 1.6 1.4 1.3 161.5 -2.4 -3.4 -5.2 -6.5 0.0 0.0 0.0 387.22 T0334.try1-opt2.gromacs0 7.7 8.4 8.5 46.4 59.7 47.7 16.9 -0.5 -16.6 4.3 3.0 -0.8 8.4 0.1 19.9 1.7 1.5 1.5 197.7 -2.8 -3.7 -6.2 -8.3 0.0 0.0 0.0 394.54 T0334.try3-opt1-scwrl.pd 7.6 8.4 8.5 48.7 64.8 52.7 18.1 7.0 -23.0 2.6 2.0 -0.8 35.4 0.2 19.0 1.6 1.4 1.3 161.5 -2.5 -3.4 -5.2 -6.5 0.0 0.0 0.0 399.43 T0334.try1-opt2.repack-n 7.7 8.4 8.5 46.8 60.0 47.6 16.9 -0.5 -23.2 1.5 2.4 -0.9 18.5 0.2 31.8 0.8 0.7 0.7 197.4 -2.8 -3.9 -6.4 -8.6 0.0 0.0 0.0 403.79 T0334.try1-opt2.pdb.gz 7.7 8.4 8.5 45.9 59.4 47.5 16.9 -0.5 -25.1 1.5 2.4 -0.9 30.2 0.2 31.8 0.8 0.7 0.7 197.4 -2.7 -3.9 -6.4 -8.6 0.0 0.0 0.0 411.98 T0334.try2-opt2.repack-n 7.7 8.4 8.5 47.4 61.4 48.3 16.9 0.1 -21.2 2.2 1.8 -0.7 9.5 0.1 11.8 1.2 1.1 1.0 240.4 -2.9 -3.9 -6.1 -7.8 0.0 0.0 0.0 425.22 T0334.try2-opt2.pdb.gz 7.7 8.4 8.5 46.8 61.0 48.2 16.9 0.1 -22.8 2.2 1.8 -0.7 16.0 0.1 11.8 1.2 1.1 1.0 240.4 -2.8 -3.9 -6.1 -7.8 0.0 0.0 0.0 429.28 T0334.try2-opt2.gromacs0 7.7 8.4 8.5 47.1 61.0 48.3 16.9 0.1 -18.3 2.2 2.6 -0.6 8.3 0.1 10.8 1.8 1.6 1.5 242.3 -2.9 -3.8 -6.0 -7.8 0.0 0.0 0.0 429.88 T0334.try1-opt1.pdb.gz 7.7 8.4 8.5 46.8 60.3 48.0 16.9 -0.4 -24.4 1.4 2.5 -0.8 36.3 0.2 34.6 1.2 1.1 1.1 204.1 -2.7 -3.8 -5.9 -7.8 0.0 0.0 0.0 433.32 T0334.try1-opt1-scwrl.pd 7.8 8.4 8.5 47.5 60.6 48.0 16.9 -0.4 -25.0 1.4 2.5 -0.8 39.5 0.2 34.6 1.2 1.1 1.1 204.1 -2.6 -3.8 -5.9 -7.8 0.0 0.0 0.0 437.10 T0334.try2-opt1.pdb.gz 7.7 8.4 8.5 47.9 61.4 48.5 17.0 0.1 -22.8 2.1 2.1 -0.7 24.5 0.2 18.8 1.5 1.3 1.2 239.4 -2.7 -3.7 -5.6 -6.9 0.0 0.0 0.0 448.09 T0334.try2-opt1-scwrl.pd 7.8 8.4 8.5 47.9 61.5 48.6 17.0 0.1 -23.7 2.1 2.1 -0.7 33.3 0.2 18.8 1.5 1.3 1.2 239.3 -2.7 -3.7 -5.6 -6.9 0.0 0.0 0.0 456.21