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 mayb mayb 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 e_me e_ss ack ck it ide shes ne_ lph lph lph s om om_b om_b _beta g_a tal bond bon cla a2k a04 a06 ackb eta _pair tom 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 40.0 2.0 100.0 2.0 2.0 2.0 50.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0375.try13-opt2.pdb.gz 8.3 8.7 9.1 45.5 59.6 48.5 17.3 -0.4 -21.8 2.4 2.6 -0.9 1.7 0.1 7.6 0.3 0.1 0.1 -38.4 -2.9 -4.3 -8.5 -14.4 0.0 -0.7 -1.6 117.86 T0375.try13-opt2.repack- 8.2 8.7 9.1 46.2 60.2 48.8 17.4 -0.4 -21.9 2.4 2.6 -0.9 1.4 0.1 7.6 0.3 0.1 0.1 -38.0 -2.9 -4.3 -8.5 -14.4 0.0 -0.7 -1.6 119.50 T0375.try7-opt2.pdb.gz 8.2 8.7 9.2 45.6 59.2 48.4 17.3 -0.4 -21.6 3.1 2.4 -0.9 2.9 0.1 7.9 0.3 0.3 0.2 -38.0 -2.9 -4.4 -8.6 -14.5 0.0 -0.8 -1.7 120.15 T0375.try12-opt2.pdb.gz 8.2 8.7 9.1 44.8 58.8 48.5 17.3 -0.3 -23.9 2.8 2.1 -0.8 5.6 0.1 10.3 0.3 0.2 0.1 -37.7 -3.1 -4.5 -8.4 -14.3 0.0 -0.8 -1.7 121.43 T0375.try6-opt2.pdb.gz 8.2 8.7 9.2 45.0 59.1 48.4 17.3 -0.3 -23.0 2.8 2.1 -0.8 6.4 0.2 10.5 0.3 0.2 0.2 -39.2 -3.0 -4.4 -8.3 -14.2 0.0 -0.8 -1.6 122.78 T0375.try7-opt2.repack-n 8.3 8.7 9.2 46.2 60.2 48.8 17.3 -0.4 -21.3 3.1 2.4 -0.9 3.3 0.1 7.9 0.3 0.3 0.2 -37.7 -3.0 -4.4 -8.6 -14.5 0.0 -0.8 -1.7 122.97 T0375.try12-opt1.pdb.gz 8.2 8.7 9.1 44.9 59.0 48.4 17.3 -0.3 -23.2 2.9 2.1 -0.8 6.1 0.2 10.3 0.3 0.2 0.2 -37.8 -3.0 -4.5 -8.4 -14.2 0.0 -0.8 -1.6 123.14 T0375.try13-opt1.pdb.gz 8.3 8.7 9.2 45.9 60.0 48.7 17.4 -0.4 -20.0 2.4 2.8 -0.9 2.8 0.1 7.0 0.4 0.2 0.2 -37.7 -2.9 -4.2 -8.3 -14.0 0.0 -0.7 -1.7 123.18 T0375.try11-opt2.pdb.gz 8.2 8.7 9.1 44.8 58.7 48.4 17.3 -0.3 -23.5 2.8 2.1 -0.8 5.6 0.1 10.0 0.3 0.2 0.2 -35.8 -3.0 -4.4 -8.4 -14.3 0.0 -0.8 -1.7 123.56 T0375.try11-opt1.pdb.gz 8.2 8.7 9.1 44.8 59.0 48.4 17.3 -0.3 -23.0 2.9 2.1 -0.8 6.2 0.2 10.1 0.3 0.2 0.2 -36.7 -3.0 -4.4 -8.4 -14.2 0.0 -0.8 -1.7 124.32 T0375.try7-opt1.pdb.gz 8.2 8.8 9.2 45.9 60.0 48.6 17.3 -0.4 -19.3 3.0 2.5 -0.9 2.9 0.1 6.6 0.5 0.4 0.3 -37.0 -2.9 -4.3 -8.3 -14.1 0.0 -0.7 -1.7 124.97 T0375.try6-opt1.pdb.gz 8.2 8.7 9.2 45.1 59.4 48.6 17.3 -0.3 -23.1 2.8 2.1 -0.7 6.8 0.2 11.1 0.3 0.2 0.2 -38.5 -2.9 -4.4 -8.2 -13.9 0.0 -0.8 -1.6 125.62 T0375.try5-opt2.pdb.gz 8.2 8.7 9.2 45.0 59.4 48.6 17.3 -0.3 -22.6 2.8 2.1 -0.7 6.9 0.2 11.2 0.3 0.2 0.2 -38.4 -2.9 -4.4 -8.3 -14.1 0.0 -0.8 -1.6 126.04 T0375.try12-opt2.repack- 8.2 8.7 9.1 46.0 60.5 48.9 17.3 -0.3 -22.0 2.8 2.1 -0.8 5.0 0.1 10.3 0.3 0.2 0.1 -36.0 -3.0 -4.5 -8.4 -14.3 0.0 -0.8 -1.7 127.80 T0375.try11-opt2.repack- 8.2 8.7 9.1 45.9 60.4 48.8 17.4 -0.3 -21.4 2.8 2.1 -0.8 5.0 0.1 10.0 0.3 0.2 0.2 -35.6 -2.9 -4.4 -8.4 -14.3 0.0 -0.8 -1.7 128.61 T0375.try6-opt2.repack-n 8.2 8.7 9.2 45.9 60.4 49.0 17.3 -0.3 -21.7 2.8 2.1 -0.8 5.1 0.2 10.5 0.3 0.2 0.2 -36.1 -2.8 -4.4 -8.3 -14.2 0.0 -0.8 -1.6 128.86 T0375.try13-opt2.gromacs 8.3 8.8 9.2 45.8 59.9 48.7 17.3 -0.4 -15.1 2.1 3.2 -0.8 0.6 0.0 7.6 1.4 1.2 1.2 -36.5 -2.9 -4.2 -8.3 -13.8 0.0 -0.6 -1.6 130.83 T0375.try5-opt2.repack-n 8.3 8.7 9.2 46.0 60.6 49.1 17.3 -0.3 -20.9 2.8 2.1 -0.7 5.4 0.2 11.2 0.3 0.2 0.2 -35.6 -2.8 -4.4 -8.3 -14.1 0.0 -0.8 -1.6 131.96 T0375.try13-opt2.gromacs 8.3 8.8 9.2 46.1 60.5 48.9 17.4 -0.4 -15.3 2.1 3.2 -0.8 0.7 0.0 7.6 1.4 1.2 1.2 -36.6 -2.8 -4.2 -8.3 -13.8 0.0 -0.6 -1.6 131.97 T0375.try7-opt2.gromacs0 8.2 8.8 9.3 45.9 59.7 48.5 17.3 -0.4 -15.0 2.3 3.2 -0.8 0.9 0.0 8.4 1.4 1.2 1.2 -36.1 -2.8 -4.2 -8.3 -14.1 0.0 -0.7 -1.6 132.22 T0375.try5-opt1.pdb.gz 8.2 8.7 9.2 45.5 60.2 48.9 17.3 -0.3 -22.1 2.9 2.1 -0.7 8.1 0.2 11.8 0.3 0.2 0.2 -36.2 -3.0 -4.3 -8.2 -13.6 0.0 -0.8 -1.6 133.06 T0375.try7-opt2.gromacs0 8.3 8.8 9.3 46.1 60.0 48.7 17.4 -0.4 -15.1 2.3 3.2 -0.8 1.6 0.0 8.4 1.4 1.2 1.2 -35.7 -2.9 -4.2 -8.3 -14.1 0.0 -0.7 -1.6 134.07 T0375.try13-opt1-scwrl.p 8.4 8.7 9.2 47.0 61.5 49.7 17.4 -0.6 -24.4 2.4 2.8 -0.9 12.2 0.1 7.0 0.4 0.2 0.2 -36.8 -2.8 -4.2 -8.3 -14.0 0.0 0.0 -0.8 134.26 T0375.try12-opt2.gromacs 8.2 8.8 9.2 45.4 59.5 48.7 17.3 -0.3 -14.9 3.1 3.0 -0.6 1.7 0.0 9.0 1.3 1.2 1.2 -34.6 -3.1 -4.3 -8.3 -14.2 0.0 -0.7 -1.6 134.90 T0375.try7-opt1-scwrl.pd 8.3 8.8 9.2 47.0 61.1 49.3 17.4 -0.5 -23.7 3.0 2.5 -0.9 14.2 0.1 6.6 0.5 0.4 0.3 -36.5 -2.8 -4.3 -8.3 -14.1 0.0 0.0 -1.6 135.97 T0375.try11-opt2.gromacs 8.1 8.8 9.2 45.5 59.4 48.6 17.3 -0.3 -15.5 3.2 2.9 -0.7 2.0 0.1 9.2 1.4 1.2 1.2 -33.3 -3.0 -4.2 -8.3 -14.1 0.0 -0.7 -1.6 136.24 T0375.try6-opt2.gromacs0 8.1 8.8 9.1 45.7 59.7 48.7 17.3 -0.3 -14.4 3.3 3.0 -0.4 1.8 0.1 9.6 1.3 1.2 1.2 -35.7 -3.1 -4.3 -8.3 -14.1 0.0 -0.7 -1.5 136.35 T0375.try5-opt2.gromacs0 8.2 8.8 9.2 45.5 59.9 48.8 17.3 -0.3 -14.3 3.5 3.0 -0.6 2.1 0.1 9.7 1.4 1.2 1.2 -35.7 -3.0 -4.3 -8.2 -13.9 0.0 -0.7 -1.6 136.95 T0375.try12-opt2.gromacs 8.3 8.8 9.2 46.2 60.3 49.1 17.4 -0.3 -15.4 3.1 3.0 -0.6 1.7 0.0 9.0 1.3 1.2 1.2 -34.2 -2.9 -4.3 -8.3 -14.2 0.0 -0.7 -1.6 137.07 T0375.try12-opt1-scwrl.p 8.3 8.7 9.1 46.9 60.9 49.1 17.3 -0.5 -26.3 2.9 2.1 -0.8 16.5 0.2 10.3 0.3 0.2 0.2 -36.4 -2.8 -4.5 -8.4 -14.2 0.0 0.0 -0.8 138.31 T0375.try11-opt1-scwrl.p 8.3 8.7 9.1 47.0 60.8 49.1 17.3 -0.5 -26.3 2.9 2.1 -0.8 17.0 0.2 10.1 0.3 0.2 0.2 -36.3 -2.8 -4.4 -8.4 -14.2 0.0 0.0 -0.8 138.68 T0375.try6-opt2.gromacs0 8.3 8.8 9.1 46.3 60.5 49.0 17.4 -0.3 -14.9 3.3 3.0 -0.4 1.7 0.1 9.6 1.3 1.2 1.2 -34.8 -2.8 -4.3 -8.3 -14.1 0.0 -0.7 -1.5 138.78 T0375.try11-opt2.gromacs 8.3 8.8 9.2 46.0 60.3 48.9 17.4 -0.3 -15.5 3.2 2.9 -0.7 1.9 0.1 9.2 1.4 1.2 1.2 -32.4 -2.8 -4.2 -8.3 -14.1 0.0 -0.7 -1.6 139.04 T0375.try5-opt2.gromacs0 8.3 8.8 9.2 46.3 60.4 48.9 17.4 -0.3 -14.4 3.5 3.0 -0.6 1.8 0.1 9.7 1.4 1.2 1.2 -34.4 -2.8 -4.3 -8.2 -13.9 0.0 -0.7 -1.6 139.69 T0375.try6-opt1-scwrl.pd 8.3 8.7 9.2 46.9 60.9 49.2 17.3 -0.4 -26.1 2.8 2.1 -0.7 15.7 0.2 11.1 0.3 0.2 0.2 -35.7 -2.8 -4.4 -8.2 -13.9 0.0 0.0 -0.7 140.10 T0375.try5-opt1-scwrl.pd 8.3 8.7 9.2 47.0 61.3 49.3 17.3 -0.4 -25.1 2.9 2.1 -0.7 15.8 0.2 11.8 0.3 0.2 0.2 -34.6 -2.7 -4.3 -8.2 -13.6 0.0 0.0 -0.7 144.32 T0375.try10-opt2.repack- 8.2 8.5 8.9 46.7 60.8 49.3 17.2 -0.7 -21.8 2.6 2.0 -0.6 4.8 0.1 8.7 0.4 0.3 0.2 -8.3 -2.9 -4.5 -8.2 -14.1 0.0 -1.4 0.0 156.33 T0375.try10-opt2.pdb.gz 8.1 8.5 8.9 46.2 60.3 49.1 17.3 -0.7 -21.9 2.6 2.0 -0.6 7.8 0.1 8.7 0.4 0.3 0.2 -9.2 -2.9 -4.5 -8.2 -14.1 0.0 -1.4 0.0 157.07 T0375.try10-opt2.gromacs 8.3 8.7 8.9 46.9 61.1 49.4 17.3 -0.8 -16.7 2.9 2.8 -0.6 1.9 0.1 6.8 1.0 0.9 0.8 -7.1 -2.8 -4.3 -8.0 -13.8 0.0 -1.4 0.0 162.18 T0375.try10-opt2.gromacs 8.2 8.7 8.9 46.5 60.6 49.1 17.3 -0.7 -16.2 2.9 2.8 -0.6 2.3 0.1 6.8 1.0 0.9 0.8 -6.4 -2.9 -4.3 -8.0 -13.8 0.0 -1.4 0.0 162.35 T0375.try10-opt1.pdb.gz 8.2 8.7 8.9 46.6 61.7 49.6 17.3 -0.7 -21.2 2.2 2.3 -0.4 12.9 0.1 10.7 0.7 0.6 0.5 -10.7 -2.8 -4.4 -7.8 -13.2 0.0 -1.1 0.0 168.71 T0375.try10-opt1-scwrl.p 8.4 8.7 8.9 47.3 62.8 50.4 17.3 -0.8 -23.3 2.2 2.3 -0.4 15.2 0.1 10.7 0.7 0.6 0.5 -10.4 -2.7 -4.4 -7.8 -13.2 0.0 -0.5 0.0 172.66 T0375.try9-opt2.pdb.gz 8.2 8.7 8.9 46.8 62.2 51.7 18.1 1.6 -23.4 3.6 2.2 -0.3 5.1 0.2 5.4 0.9 1.0 1.0 47.8 -2.1 -3.2 -4.1 -7.0 0.0 -0.4 0.0 232.95 T0375.try9-opt2.repack-n 8.2 8.7 8.9 47.3 62.7 51.9 18.1 1.6 -23.4 3.6 2.2 -0.3 4.8 0.2 5.4 0.9 1.0 1.0 47.3 -2.0 -3.2 -4.1 -7.0 0.0 -0.4 0.0 233.35 T0375.try9-opt1.pdb.gz 8.2 8.8 8.9 47.4 63.0 52.2 18.2 1.7 -20.9 3.8 2.4 -0.2 5.3 0.2 4.6 1.1 1.2 1.2 48.0 -2.0 -3.1 -3.7 -6.3 0.0 -0.5 0.0 239.49 T0375.try9-opt2.gromacs0 8.2 8.7 8.9 47.2 62.5 51.9 18.1 1.6 -16.4 2.2 2.9 -0.3 1.6 0.1 4.8 2.4 2.5 2.5 47.9 -2.1 -3.2 -4.0 -6.4 0.0 -0.4 0.0 241.31 T0375.try9-opt2.gromacs0 8.2 8.7 8.9 47.5 63.0 51.9 18.1 1.6 -16.7 2.2 2.9 -0.3 2.0 0.1 4.8 2.4 2.5 2.5 47.4 -2.1 -3.2 -4.0 -6.4 0.0 -0.4 0.0 241.81 T0375.try9-opt1-scwrl.pd 8.3 8.8 8.9 47.2 63.6 52.3 18.3 1.7 -25.1 3.8 2.4 -0.2 16.5 0.2 4.6 1.1 1.2 1.2 45.2 -2.0 -3.1 -3.7 -6.3 0.0 0.0 0.0 244.78 T0375.try4-opt2.repack-n 8.2 8.7 9.0 47.9 63.0 52.3 18.2 1.8 -23.1 2.0 2.1 -0.3 13.6 0.2 12.3 0.7 0.7 0.7 47.1 -2.1 -3.2 -3.8 -6.5 0.0 -0.3 0.0 249.15 T0375.try4-opt2.pdb.gz 8.2 8.7 9.0 47.0 62.1 51.8 18.2 1.7 -25.8 2.0 2.1 -0.3 19.7 0.2 12.3 0.7 0.7 0.7 47.3 -2.1 -3.2 -3.8 -6.5 0.0 -0.3 0.0 250.27 T0375.try4-opt2.gromacs0 8.3 8.8 9.0 47.4 62.7 52.0 18.2 1.7 -13.1 2.7 3.0 0.0 4.6 0.1 9.7 2.2 2.3 2.3 47.6 -2.2 -3.2 -3.7 -6.1 0.0 -0.5 0.0 253.86 T0375.try4-opt2.gromacs0 8.3 8.8 9.0 48.1 63.1 52.3 18.2 1.7 -14.1 2.7 3.0 0.0 4.2 0.1 9.7 2.2 2.3 2.3 47.8 -2.0 -3.2 -3.7 -6.1 0.0 -0.5 0.0 254.10 T0375.try3-opt2.pdb.gz 8.4 9.3 9.6 46.3 61.7 50.4 17.6 0.1 -24.8 2.0 2.0 -0.6 10.9 0.1 10.6 0.2 0.4 0.3 90.1 -2.9 -4.5 -9.0 -15.7 0.0 -0.3 0.0 262.25 T0375.try4-opt1.pdb.gz 8.3 8.8 9.1 48.1 64.0 53.1 18.4 2.1 -24.4 1.8 2.1 -0.1 22.2 0.2 13.1 1.1 1.2 1.1 47.0 -2.1 -3.3 -3.5 -5.5 0.0 0.0 0.0 262.69 T0375.try8-opt2.pdb.gz 8.4 9.2 9.6 45.9 60.6 50.3 17.6 0.2 -23.7 1.9 2.0 -0.7 6.6 0.1 9.7 0.2 0.4 0.3 99.2 -2.9 -4.5 -9.0 -15.8 0.0 -0.6 0.0 264.62 T0375.try4-opt1-scwrl.pd 8.3 8.8 9.1 48.2 64.4 53.3 18.4 2.1 -25.1 1.8 2.1 -0.1 24.4 0.2 13.1 1.1 1.2 1.1 47.0 -2.1 -3.3 -3.5 -5.5 0.0 0.0 0.0 265.04 T0375.try3-opt2.repack-n 8.5 9.3 9.6 46.4 62.4 50.6 17.7 0.1 -23.0 2.0 2.0 -0.6 8.4 0.1 10.6 0.2 0.4 0.3 93.1 -3.0 -4.5 -9.0 -15.7 0.0 -0.3 0.0 265.51 T0375.try8-opt1.pdb.gz 8.4 9.2 9.5 46.3 61.4 50.6 17.7 0.3 -23.9 2.0 2.0 -0.6 8.6 0.0 9.8 0.2 0.5 0.4 95.8 -2.9 -4.5 -9.0 -15.7 0.0 -0.3 0.0 265.81 T0375.try8-opt2.repack-n 8.5 9.2 9.6 46.6 62.4 50.7 17.7 0.2 -23.2 1.9 2.0 -0.7 5.1 0.1 9.7 0.2 0.4 0.3 99.9 -2.9 -4.5 -9.0 -15.8 0.0 -0.6 0.0 267.66 T0375.try3-opt2.gromacs0 8.4 9.3 9.7 46.6 62.2 50.6 17.6 0.1 -16.6 2.7 3.0 -0.2 4.0 0.1 9.4 1.0 1.6 1.6 90.7 -2.8 -4.4 -8.7 -15.2 0.0 -0.3 0.0 270.33 T0375.try3-opt2.gromacs0 8.5 9.3 9.7 46.6 62.3 50.8 17.6 0.1 -16.9 2.7 3.0 -0.2 3.1 0.1 9.4 1.0 1.6 1.6 92.1 -3.0 -4.4 -8.7 -15.2 0.0 -0.3 0.0 270.92 T0375.try8-opt2.gromacs0 8.4 9.2 9.7 46.3 61.3 50.3 17.6 0.2 -16.2 2.1 2.9 -0.3 1.7 0.0 9.3 1.0 1.6 1.6 98.5 -2.9 -4.4 -8.7 -15.4 0.0 -0.6 0.0 273.35 T0375.try8-opt1-scwrl.pd 8.6 9.2 9.5 46.8 62.7 51.4 17.8 0.3 -25.5 2.0 2.0 -0.6 13.4 0.0 9.8 0.2 0.5 0.4 98.9 -2.8 -4.5 -9.0 -15.7 0.0 -0.2 0.0 275.03 T0375.try8-opt2.gromacs0 8.5 9.2 9.7 46.3 62.5 50.6 17.7 0.2 -16.3 2.1 2.9 -0.3 1.9 0.0 9.3 1.0 1.6 1.6 99.5 -2.9 -4.4 -8.7 -15.4 0.0 -0.6 0.0 275.99 T0375.try3-opt1.pdb.gz 8.6 9.3 9.7 46.8 62.3 50.6 17.7 0.2 -23.2 1.8 1.9 -0.3 15.3 0.2 9.3 0.4 0.8 0.8 96.3 -2.7 -4.3 -8.5 -14.8 0.0 -0.3 0.0 277.96 T0375.try2-opt2.pdb.gz 8.0 8.5 8.9 45.8 61.3 48.7 17.2 -0.6 -22.7 2.9 2.0 -0.7 6.7 0.2 7.1 0.6 0.4 0.3 118.2 -2.7 -4.1 -8.4 -14.1 0.0 -0.8 -1.6 280.93 T0375.try3-opt1-scwrl.pd 8.6 9.3 9.7 47.3 62.6 51.1 17.7 0.1 -24.2 1.8 1.9 -0.3 17.3 0.2 9.3 0.4 0.8 0.8 98.2 -2.7 -4.3 -8.5 -14.8 0.0 -0.7 0.0 281.65 T0375.try2-opt2.repack-n 8.1 8.5 8.9 46.4 61.8 48.9 17.2 -0.7 -20.7 2.9 2.0 -0.7 5.2 0.2 7.1 0.6 0.4 0.3 119.1 -2.6 -4.1 -8.4 -14.1 0.0 -0.8 -1.6 283.88 T0375.try2-opt2.gromacs0 8.0 8.6 9.0 46.1 61.3 48.8 17.2 -0.6 -15.9 1.9 2.7 -0.6 1.5 0.0 6.3 1.5 1.3 1.2 118.3 -2.7 -4.0 -8.2 -13.7 0.0 -0.7 -1.6 285.68 T0375.try2-opt2.gromacs0 8.1 8.6 9.0 46.5 61.8 48.8 17.2 -0.7 -15.4 1.9 2.7 -0.6 1.2 0.0 6.3 1.5 1.3 1.2 119.4 -2.6 -4.0 -8.2 -13.7 0.0 -0.7 -1.6 288.02 T0375.try2-opt1.pdb.gz 7.9 8.5 8.8 46.2 61.5 49.1 17.2 -0.6 -23.0 2.4 2.1 -0.7 9.8 0.1 8.8 0.7 0.5 0.4 119.1 -2.7 -4.1 -8.4 -13.8 0.0 -1.5 0.0 288.63 T0375.try1-opt1.pdb.gz 8.0 8.5 9.0 47.5 62.9 49.6 17.3 -0.6 -22.9 2.0 2.5 -0.4 16.1 0.3 13.7 0.7 0.6 0.5 101.3 -2.5 -4.0 -7.8 -12.2 0.0 -0.5 0.0 289.48 T0375.try1-opt1-scwrl.pd 8.0 8.5 9.0 47.8 63.4 49.7 17.3 -0.6 -23.5 2.0 2.5 -0.4 16.6 0.3 13.7 0.7 0.6 0.5 101.1 -2.5 -4.0 -7.8 -12.2 0.0 -0.5 0.0 290.21 T0375.try1-opt2.pdb.gz 8.0 8.5 8.9 46.5 61.7 49.0 17.3 -0.6 -23.9 2.1 2.4 -0.6 13.9 0.2 12.9 0.6 0.5 0.4 119.3 -2.6 -4.1 -8.5 -14.0 0.0 -1.5 0.0 296.15 T0375.try2-opt1-scwrl.pd 8.0 8.5 8.8 47.4 62.8 49.4 17.2 -0.7 -24.4 2.4 2.1 -0.7 14.7 0.1 8.8 0.7 0.5 0.4 120.0 -2.6 -4.1 -8.4 -13.8 0.0 -0.7 -0.7 296.16 T0375.try1-opt2.repack-n 8.1 8.5 8.9 47.1 62.2 49.2 17.2 -0.6 -21.2 2.1 2.4 -0.6 10.0 0.2 12.9 0.6 0.5 0.4 120.1 -2.5 -4.1 -8.5 -14.0 0.0 -1.5 0.0 297.38 T0375.try1-opt2.gromacs0 8.0 8.6 9.0 47.0 61.7 49.1 17.2 -0.6 -14.8 3.5 3.1 -0.4 3.9 0.2 11.4 1.3 1.1 1.1 120.4 -2.7 -3.9 -8.3 -13.3 0.0 -1.4 0.0 301.05 T0375.try1-opt2.gromacs0 8.0 8.6 9.0 47.3 62.2 49.2 17.3 -0.6 -13.8 3.5 3.1 -0.4 3.2 0.2 11.4 1.3 1.1 1.1 120.0 -2.6 -3.9 -8.3 -13.3 0.0 -1.4 0.0 301.91