wet6 nea way dry5 dry6. dry8 dry1 phob sidec n_c bad_ byst soft_ bac break hbon hbon hbond hbond mis cost .5 r_b _ba 5 2 ic_f hain a_c pept roff clash kbo d_ge d_ge _geom _geom sin ack ck it ide es ne_ om om_b _beta _beta g_a bon cla ackb _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 30.0 25.0 5.0 2.0 5.0 5.0 10.0 5.0 40.0 2.0 100.0 5.0 10.0 50.0 100.0 1.0 T0314.try27-opt2.pdb.gz 9.5 8.5 8.3 47.2 95.5 87.4 18.6 -1.0 -22.4 2.3 1.1 -0.1 7.6 0.1 4.7 -3.1 -4.9 -14.2 -27.0 0.0 218.21 T0314.try21-opt2.pdb.gz 9.4 8.6 8.4 47.9 94.7 85.7 18.5 -1.0 -20.7 2.0 1.1 -0.3 8.7 0.1 5.2 -3.1 -4.6 -13.8 -26.8 0.0 219.97 T0314.try27-opt2.repack- 9.5 8.5 8.3 48.7 97.7 88.4 18.8 -0.9 -21.7 2.3 1.1 -0.1 4.2 0.1 4.7 -3.1 -4.9 -14.2 -27.0 0.0 220.41 T0314.try21-opt2.repack- 9.6 8.6 8.4 48.1 96.9 87.2 18.6 -1.0 -21.0 2.0 1.1 -0.3 7.3 0.1 5.2 -2.9 -4.6 -13.8 -26.8 0.0 222.81 T0314.try41-opt2.pdb.gz 9.5 8.6 8.6 49.0 96.8 86.7 18.6 -1.1 -20.8 2.3 0.8 0.4 4.3 0.0 1.7 -3.0 -4.5 -12.2 -22.7 0.0 223.06 T0314.try27-opt2.gromacs 9.4 8.6 8.5 47.6 96.0 87.9 18.6 -0.9 -15.0 1.4 2.6 0.7 1.9 0.0 3.0 -3.2 -4.6 -13.1 -25.2 0.0 224.39 T0314.try21-opt2.gromacs 9.3 8.6 8.4 48.6 95.6 86.1 18.5 -1.0 -14.1 1.1 2.6 0.8 2.7 0.0 2.3 -3.0 -4.3 -12.8 -25.2 0.0 224.41 T0314.try21-opt2.gromacs 9.4 8.6 8.4 48.9 96.4 86.4 18.5 -1.0 -13.7 1.1 2.6 0.8 2.2 0.0 2.3 -2.9 -4.3 -12.8 -25.2 0.0 225.76 T0314.try27-opt1.pdb.gz 9.5 8.6 8.4 48.1 96.6 88.1 18.6 -0.9 -20.7 2.4 0.9 0.2 11.5 0.2 3.4 -3.0 -4.7 -13.7 -26.0 0.0 227.47 T0314.try41-opt2.repack- 9.5 8.6 8.6 50.1 99.8 88.0 18.6 -1.0 -20.9 2.3 0.8 0.4 3.5 0.0 1.7 -2.9 -4.5 -12.2 -22.7 0.0 227.71 T0314.try27-opt2.gromacs 9.2 8.6 8.5 48.0 98.1 88.7 18.7 -0.9 -14.8 1.4 2.6 0.7 1.7 0.0 3.0 -3.0 -4.6 -13.1 -25.2 0.0 227.73 T0314.try37-opt2.pdb.gz 9.0 8.3 8.2 47.0 95.6 86.6 18.8 -0.9 -24.7 1.8 0.9 0.3 3.7 0.0 2.2 -3.0 -4.6 -7.0 -13.3 0.0 228.97 T0314.try48-opt2.pdb.gz 9.2 8.6 9.0 44.5 92.4 91.7 19.2 1.5 -25.1 1.1 1.7 -0.7 6.6 0.2 8.6 -3.3 -4.9 -10.2 -19.7 0.0 230.20 T0314.try50-opt2.pdb.gz 9.0 8.6 8.3 49.1 97.2 88.0 18.7 -0.7 -20.3 2.0 0.7 0.1 5.0 0.0 0.9 -3.0 -4.4 -9.8 -18.7 0.0 230.84 T0314.try21-opt1.pdb.gz 9.5 8.7 8.4 48.9 96.1 87.0 18.6 -1.0 -18.5 2.1 0.9 0.1 13.3 0.1 3.8 -3.0 -4.6 -13.5 -25.7 0.0 231.04 T0314.try40-opt2.pdb.gz 8.9 8.0 8.2 44.6 90.6 85.8 18.5 2.0 -29.2 2.1 1.7 0.0 7.7 0.1 6.5 -3.1 -4.5 -6.4 -10.6 0.0 231.07 T0314.try30-opt2.pdb.gz 8.7 7.8 8.5 44.6 89.2 84.6 18.2 -1.0 -29.7 0.6 1.0 -0.9 8.1 0.1 2.8 -2.8 -3.9 -2.0 -2.4 0.0 231.43 T0314.try42-opt2.pdb.gz 9.4 8.4 8.2 47.3 94.9 85.4 18.3 -1.2 -24.9 2.2 1.0 0.2 6.6 0.0 4.4 -2.9 -3.9 -7.6 -14.2 0.0 231.67 T0314.try14-opt2.pdb.gz 8.9 8.1 8.3 44.1 91.6 87.2 18.7 0.0 -29.3 0.7 1.0 -0.6 6.8 0.1 1.4 -2.7 -4.0 -2.7 -5.7 0.0 231.81 T0314.try35-opt2.pdb.gz 9.0 8.1 8.2 44.4 90.8 85.7 18.5 2.0 -29.4 2.2 1.8 0.0 7.8 0.1 7.4 -3.1 -4.5 -6.4 -10.7 0.0 231.93 T0314.try37-opt2.gromacs 9.1 8.3 8.3 47.8 96.1 87.0 18.8 -0.9 -19.7 0.8 2.3 0.4 1.1 0.0 0.4 -3.0 -4.4 -7.0 -13.2 0.0 231.99 T0314.try41-opt2.gromacs 9.5 8.5 8.6 49.1 97.3 87.1 18.6 -1.1 -15.0 1.1 2.3 0.8 1.2 0.0 1.0 -3.0 -4.1 -11.2 -18.7 0.0 232.22 T0314.try30-opt1.pdb.gz 9.0 7.8 8.5 44.8 89.4 84.8 18.2 -0.9 -29.7 0.5 1.0 -0.8 8.1 0.1 2.9 -2.7 -3.8 -1.9 -2.3 0.0 232.80 T0314.try14-opt2.gromacs 8.9 8.1 8.3 44.6 92.2 87.8 18.7 0.0 -25.2 0.7 2.2 -0.4 1.4 0.0 0.0 -2.6 -3.7 -2.6 -5.5 0.0 232.87 T0314.try13-opt2.pdb.gz 9.0 7.8 8.6 44.9 89.4 84.7 18.2 -1.0 -29.4 0.5 0.9 -0.8 8.5 0.1 2.6 -2.7 -3.8 -1.9 -2.2 0.0 233.41 T0314.try48-opt2.repack- 9.2 8.6 9.0 45.2 94.4 92.4 19.3 1.6 -24.8 1.1 1.7 -0.7 5.6 0.2 8.6 -3.0 -4.9 -10.2 -19.7 0.0 233.51 T0314.try35-opt1.pdb.gz 9.0 8.1 8.2 44.5 90.8 86.0 18.5 2.0 -29.0 2.1 1.7 0.0 9.2 0.1 6.9 -3.0 -4.5 -6.3 -10.5 0.0 233.70 T0314.try40-opt1.pdb.gz 9.0 8.1 8.2 44.4 90.9 86.0 18.5 2.0 -29.0 2.2 1.6 0.0 9.3 0.1 7.0 -3.0 -4.5 -6.4 -10.6 0.0 233.71 T0314.try17-opt2.pdb.gz 9.0 8.1 8.2 44.4 90.8 86.0 18.5 2.0 -29.1 2.2 1.6 -0.0 9.6 0.1 7.4 -3.0 -4.6 -6.4 -10.7 0.0 234.06 T0314.try42-opt2.gromacs 9.3 8.4 8.3 48.2 96.1 85.6 18.3 -1.2 -18.1 1.1 2.2 0.5 2.3 0.1 1.1 -3.0 -3.9 -7.5 -13.9 0.0 234.10 T0314.try50-opt2.repack- 9.2 8.6 8.3 49.8 99.4 88.6 18.9 -0.6 -18.9 2.0 0.7 0.1 3.6 0.0 0.9 -3.0 -4.4 -9.8 -18.7 0.0 234.71 T0314.try14-opt2.repack- 8.9 8.1 8.3 45.7 92.8 89.0 18.7 0.1 -28.7 0.7 1.0 -0.6 4.5 0.1 1.4 -2.6 -4.0 -2.7 -5.7 0.0 234.79 T0314.try41-opt2.gromacs 9.4 8.5 8.6 49.8 99.1 88.4 18.7 -1.0 -15.7 1.1 2.3 0.8 1.5 0.0 1.0 -2.8 -4.1 -11.2 -18.7 0.0 235.91 T0314.try48-opt1.pdb.gz 9.2 8.7 9.0 44.9 92.9 91.9 19.3 1.6 -23.4 1.2 1.6 -0.7 8.3 0.2 8.2 -3.1 -4.8 -9.9 -19.0 0.0 235.93 T0314.try27-opt1-scwrl.p 9.6 8.6 8.4 49.5 99.1 88.8 18.8 -0.9 -21.8 2.4 0.9 0.2 16.2 0.2 3.4 -2.8 -4.7 -13.7 -26.0 0.0 235.96 T0314.try37-opt2.repack- 9.2 8.3 8.2 48.4 98.9 88.7 19.0 -0.8 -23.8 1.8 0.9 0.3 2.7 0.0 2.2 -3.0 -4.6 -7.0 -13.3 0.0 236.17 T0314.try43-opt2.pdb.gz 9.1 8.8 9.0 44.0 91.5 88.6 19.0 0.8 -23.4 1.2 1.9 -0.6 8.4 0.0 11.9 -3.2 -4.6 -8.8 -17.2 0.0 236.56 T0314.try30-opt2.repack- 8.8 7.8 8.5 46.3 90.0 85.5 18.2 -0.9 -28.4 0.6 1.0 -0.9 8.0 0.1 2.8 -2.5 -3.9 -2.0 -2.4 0.0 236.56 T0314.try42-opt2.repack- 9.4 8.4 8.2 47.4 97.8 87.0 18.4 -1.2 -23.9 2.2 1.0 0.2 5.5 0.0 4.4 -2.5 -3.9 -7.6 -14.2 0.0 236.57 T0314.try31-opt2.pdb.gz 8.4 7.8 8.1 44.7 89.4 84.7 18.3 0.1 -30.1 0.9 1.2 -0.8 8.1 0.1 4.7 -2.6 -3.8 -1.3 -1.1 0.0 236.82 T0314.try25-opt2.pdb.gz 9.2 8.3 8.3 45.6 94.5 89.2 19.1 0.3 -25.7 1.5 1.0 -0.1 8.9 0.0 3.9 -3.4 -4.8 -6.8 -12.0 0.0 236.98 T0314.try37-opt2.gromacs 9.1 8.3 8.3 48.4 98.6 88.6 19.0 -0.7 -19.8 0.8 2.3 0.4 1.1 0.0 0.4 -3.0 -4.4 -7.0 -13.2 0.0 237.09 T0314.try41-opt1.pdb.gz 9.5 8.6 8.6 50.1 98.9 88.3 18.7 -1.0 -19.5 2.1 0.7 0.5 8.4 0.0 2.3 -2.9 -4.3 -11.6 -20.2 0.0 237.18 T0314.try25-opt2.repack- 9.2 8.3 8.3 46.6 96.8 90.1 19.2 0.4 -25.0 1.5 1.0 -0.1 4.3 0.0 3.9 -3.3 -4.8 -6.8 -12.0 0.0 237.50 T0314.try34-opt2.pdb.gz 8.8 8.0 8.5 43.8 89.4 83.6 18.0 -0.6 -27.8 0.8 1.4 -0.9 9.6 0.2 8.5 -3.0 -4.2 -3.5 -2.9 0.0 237.51 T0314.try13-opt2.repack- 9.0 7.8 8.6 45.7 90.0 85.7 18.2 -0.9 -27.3 0.5 0.9 -0.8 8.0 0.1 2.6 -2.6 -3.8 -1.9 -2.2 0.0 237.57 T0314.try46-opt2.pdb.gz 9.0 8.5 9.0 44.9 93.9 92.7 19.6 1.2 -24.9 0.9 1.7 -0.7 7.6 0.0 9.4 -3.0 -4.6 -9.4 -18.1 0.0 237.80 T0314.try42-opt2.gromacs 9.2 8.4 8.3 47.9 98.2 87.8 18.5 -1.1 -18.6 1.1 2.2 0.5 2.0 0.1 1.1 -2.7 -3.9 -7.5 -13.9 0.0 237.83 T0314.try14-opt1.pdb.gz 9.1 8.0 8.2 45.0 93.3 88.1 18.7 0.1 -27.9 0.4 1.0 -0.6 7.4 0.1 1.1 -2.5 -3.8 -2.6 -5.2 0.0 238.17 T0314.try50-opt2.gromacs 9.0 8.5 8.3 49.8 98.2 88.5 18.8 -0.7 -14.9 1.3 2.2 0.5 1.3 0.0 1.4 -3.0 -4.2 -9.2 -17.7 0.0 238.23 T0314.try17-opt1.pdb.gz 9.0 8.1 8.3 44.6 91.6 86.8 18.5 2.1 -28.4 2.1 1.5 -0.0 10.4 0.1 8.1 -2.9 -4.5 -6.4 -10.5 0.0 238.32 T0314.try44-opt2.pdb.gz 9.4 8.9 9.1 44.2 92.9 90.1 19.3 0.8 -24.4 1.3 2.0 -0.6 8.0 0.0 13.6 -3.1 -4.6 -9.7 -18.6 0.0 238.56 T0314.try30-opt2.gromacs 8.7 8.1 8.5 45.5 89.6 85.0 18.2 -1.0 -21.0 0.7 2.3 -0.7 1.9 0.1 4.0 -2.9 -3.7 -2.0 -2.4 0.0 238.96 T0314.try35-opt2.gromacs 9.1 8.3 8.2 45.0 91.9 86.5 18.5 2.0 -17.0 1.5 2.5 0.6 2.2 0.0 3.9 -3.0 -4.4 -6.1 -10.2 0.0 239.52 T0314.try26-opt2.pdb.gz 9.0 8.5 8.5 46.1 93.8 87.5 19.1 -0.2 -24.3 1.6 1.2 0.5 8.7 0.1 5.5 -3.2 -4.7 -6.2 -11.8 0.0 239.57 T0314.try30-opt2.gromacs 8.9 8.1 8.5 46.5 89.3 85.5 18.2 -0.9 -21.9 0.7 2.3 -0.7 1.9 0.1 4.0 -2.7 -3.7 -2.0 -2.4 0.0 239.72 T0314.try48-opt2.gromacs 9.4 8.8 9.0 45.0 93.0 91.8 19.3 1.5 -12.8 1.4 2.6 -0.2 1.2 0.1 7.4 -3.2 -4.6 -10.1 -19.5 0.0 239.99 T0314.try11-opt2.gromacs 9.3 8.6 8.3 45.6 90.1 84.4 18.3 1.3 -15.8 1.3 2.3 0.1 2.8 0.0 2.8 -3.1 -4.1 -4.9 -7.0 0.0 240.20 T0314.try45-opt2.pdb.gz 8.9 7.9 8.5 44.0 92.0 89.8 19.2 1.5 -28.4 0.9 1.4 -1.0 6.5 0.2 5.3 -3.3 -4.6 -4.2 -4.3 0.0 240.23 T0314.try8-opt2.pdb.gz 9.0 8.2 8.3 45.0 92.0 87.4 18.7 2.1 -27.8 2.1 1.4 -0.2 11.1 0.1 7.3 -3.1 -4.5 -6.3 -10.5 0.0 240.31 T0314.try13-opt2.gromacs 8.9 8.0 8.5 45.4 90.2 85.2 18.2 -0.9 -20.5 0.8 2.2 -0.7 1.8 0.0 4.1 -2.8 -3.7 -1.8 -2.2 0.0 240.56 T0314.try31-opt2.gromacs 8.4 8.0 8.2 45.8 90.1 85.2 18.4 0.1 -21.7 0.7 2.3 -1.1 2.0 0.1 2.9 -2.6 -3.7 -1.4 -0.9 0.0 240.72 T0314.try50-opt1.pdb.gz 9.1 8.6 8.3 50.0 98.8 88.9 18.9 -0.6 -18.9 2.0 0.6 0.2 8.8 0.0 1.0 -3.1 -4.2 -9.6 -18.1 0.0 240.76 T0314.try37-opt1.pdb.gz 9.3 8.4 8.4 48.1 98.0 88.4 18.9 -0.7 -24.1 1.7 0.8 0.4 8.2 0.0 2.0 -2.9 -4.5 -6.7 -12.9 0.0 240.83 T0314.try17-opt2.gromacs 9.1 8.2 8.2 45.0 92.2 86.6 18.5 2.0 -16.3 1.3 2.6 0.7 2.6 0.0 4.0 -3.1 -4.4 -6.1 -10.2 0.0 240.84 T0314.try13-opt1.pdb.gz 9.0 7.9 8.5 46.0 90.7 85.0 18.2 -0.9 -28.1 0.4 0.9 -0.9 12.2 0.1 1.8 -2.4 -3.6 -1.9 -2.2 0.0 240.93 T0314.try43-opt1.pdb.gz 9.1 8.9 9.0 44.0 91.8 88.7 19.0 0.9 -22.7 1.2 2.0 -0.7 10.0 0.1 13.0 -3.0 -4.4 -8.8 -17.2 0.0 240.93 T0314.try40-opt2.repack- 9.4 8.0 8.2 46.3 93.2 87.4 18.7 2.2 -26.8 2.1 1.7 0.0 8.2 0.1 6.5 -2.9 -4.5 -6.4 -10.6 0.0 240.97 T0314.try40-opt2.gromacs 9.0 8.3 8.2 45.2 92.0 86.4 18.5 2.0 -16.2 1.2 2.6 0.5 2.4 0.1 4.3 -3.0 -4.3 -6.0 -10.1 0.0 241.02 T0314.try26-opt2.gromacs 9.0 8.6 8.6 46.7 94.4 88.0 19.1 -0.2 -16.5 1.0 2.3 0.5 2.9 0.0 1.1 -3.1 -4.5 -5.7 -11.1 0.0 241.05 T0314.try35-opt2.repack- 9.1 8.1 8.2 45.8 92.9 87.7 18.6 2.3 -27.3 2.2 1.8 0.0 8.7 0.1 7.4 -2.8 -4.5 -6.4 -10.7 0.0 241.13 T0314.try18-opt2.pdb.gz 8.7 8.1 8.4 44.5 91.0 88.9 18.8 -0.6 -30.3 1.7 1.6 -0.0 8.0 0.2 9.3 -3.4 -5.4 -3.8 -4.2 0.0 241.32 T0314.try19-opt2.pdb.gz 8.6 8.5 8.1 45.1 90.6 83.8 18.2 -0.3 -28.4 1.4 1.3 -0.2 9.3 0.1 5.9 -2.8 -3.8 -1.6 -2.3 0.0 241.39 T0314.try7-opt2.pdb.gz 8.5 8.3 8.3 45.2 94.4 90.5 19.2 2.7 -28.0 1.9 1.5 -0.2 7.2 0.0 6.8 -3.1 -4.8 -6.3 -9.9 0.0 242.08 T0314.try31-opt2.repack- 8.5 7.8 8.1 46.6 91.0 86.8 18.4 0.2 -28.5 0.9 1.2 -0.8 5.9 0.1 4.7 -2.5 -3.8 -1.3 -1.1 0.0 242.18 T0314.try25-opt2.gromacs 9.1 8.3 8.4 46.2 94.9 89.7 19.1 0.3 -18.1 1.1 2.4 0.6 2.7 0.0 3.2 -3.3 -4.5 -6.5 -11.4 0.0 242.27 T0314.try50-opt2.gromacs 9.2 8.5 8.3 50.1 101.0 89.7 18.9 -0.6 -14.9 1.3 2.2 0.5 1.0 0.0 1.4 -2.9 -4.2 -9.2 -17.7 0.0 242.77 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T0314.try46-opt2.gromacs 9.3 8.8 8.9 45.5 95.0 93.0 19.6 1.2 -11.8 1.0 2.7 -0.3 1.5 0.1 6.0 -2.9 -4.3 -9.4 -17.4 0.0 246.42 T0314.try40-opt1-scwrl.p 9.2 8.1 8.2 46.0 93.0 87.3 18.7 2.3 -30.2 2.2 1.6 0.0 17.6 0.1 7.0 -2.9 -4.5 -6.4 -10.6 0.0 246.49 T0314.try34-opt2.gromacs 8.7 8.0 8.5 46.2 90.5 84.9 18.1 -0.5 -17.9 0.8 2.6 -0.6 2.2 0.1 7.2 -2.7 -4.0 -3.2 -2.6 0.0 246.49 T0314.try39-opt2.repack- 8.9 8.7 9.0 45.3 92.6 91.3 19.5 1.4 -24.4 2.7 1.7 -0.8 13.4 0.5 9.5 -2.9 -4.8 -9.0 -16.1 0.0 246.52 T0314.try18-opt2.repack- 8.7 8.1 8.4 46.5 92.7 90.1 18.9 -0.4 -28.7 1.7 1.6 -0.0 6.6 0.2 9.3 -3.5 -5.4 -3.8 -4.2 0.0 246.85 T0314.try47-opt2.pdb.gz 8.4 7.9 8.3 44.5 88.7 83.8 18.0 -0.8 -28.5 1.5 1.8 -0.8 11.2 0.2 15.0 -2.8 -3.9 -2.9 -2.6 0.0 246.95 T0314.try45-opt2.gromacs 8.8 7.9 8.5 44.4 92.1 90.1 19.2 1.5 -20.3 0.8 2.5 -1.0 2.2 0.2 5.6 -3.1 -4.4 -3.8 -4.4 0.0 247.05 T0314.try32-opt1.pdb.gz 9.1 8.7 9.1 44.2 93.8 91.4 19.3 1.0 -24.0 1.8 1.8 -0.6 11.2 0.2 10.1 -2.8 -4.3 -7.9 -14.9 0.0 247.15 T0314.try40-opt2.gromacs 9.1 8.3 8.2 45.8 93.9 87.6 18.6 2.1 -14.3 1.2 2.6 0.5 2.6 0.1 4.3 -2.9 -4.3 -6.0 -10.1 0.0 247.16 T0314.try44-opt2.gromacs 9.5 8.9 9.2 44.5 94.1 90.4 19.3 0.8 -10.1 2.3 3.0 0.1 1.5 0.0 9.5 -3.0 -4.4 -10.0 -18.1 0.0 247.20 T0314.try7-opt2.repack-n 8.6 8.3 8.3 46.9 96.6 92.2 19.4 3.0 -26.9 1.9 1.5 -0.2 5.2 0.0 6.8 -2.9 -4.8 -6.3 -9.9 0.0 247.43 T0314.try9-opt2.gromacs0 9.3 8.6 8.7 45.8 92.4 89.1 19.0 2.4 -15.4 1.5 2.4 0.2 1.9 0.0 2.5 -3.2 -4.0 -5.1 -8.7 0.0 247.50 T0314.try29-opt1.pdb.gz 9.3 8.7 9.2 44.3 93.3 91.7 19.3 1.0 -23.2 1.2 1.7 -0.6 11.1 0.2 9.8 -2.6 -4.2 -7.8 -14.8 0.0 247.57 T0314.try1-opt2.pdb.gz 8.1 8.1 8.4 46.0 92.3 87.1 18.6 3.1 -26.7 1.8 1.6 -0.8 8.6 0.1 3.8 -2.3 -3.8 -3.5 -2.9 0.0 247.61 T0314.try37-opt1-scwrl.p 9.4 8.4 8.4 47.9 100.4 89.5 19.1 -0.6 -24.1 1.7 0.8 0.4 11.5 0.0 2.0 -2.9 -4.5 -6.7 -12.9 0.0 247.72 T0314.try22-opt2.gromacs 9.0 8.4 8.5 48.7 98.2 88.9 18.9 -0.7 -12.9 1.4 2.5 0.5 2.6 0.0 4.5 -2.6 -3.7 -8.7 -15.7 0.0 247.84 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T0314.try12-opt1.pdb.gz 9.3 8.6 9.0 46.6 93.3 88.7 18.7 -0.0 -15.6 2.9 1.8 0.2 18.2 0.2 17.5 -2.5 -3.1 -10.6 -10.7 0.0 272.48 T0314.try12-opt2.gromacs 8.8 8.7 9.0 46.8 92.7 87.4 18.6 -0.2 -6.6 7.0 3.7 0.3 5.7 0.2 14.4 -2.2 -2.9 -9.3 -9.4 0.0 272.61 T0314.try33-opt1-scwrl.p 9.5 8.9 9.0 47.4 96.7 90.6 19.3 0.8 -22.8 1.3 2.1 -0.6 27.5 0.1 15.1 -2.6 -4.2 -8.6 -16.8 0.0 272.76 T0314.try32-opt1-scwrl.p 9.6 8.7 9.1 47.0 96.8 92.3 19.4 1.0 -25.0 1.8 1.8 -0.6 30.7 0.2 10.1 -2.5 -4.3 -7.9 -14.9 0.0 273.05 T0314.try24-opt2.repack- 9.3 8.6 8.6 46.9 96.1 89.2 19.1 0.2 -23.3 1.6 2.2 -0.4 19.5 0.6 19.9 -2.6 -3.7 -6.6 -10.8 0.0 274.29 T0314.try1-opt1-scwrl.pd 8.5 8.3 8.5 47.7 95.3 87.2 18.6 3.0 -24.3 2.3 1.6 -1.0 26.0 0.2 4.2 -2.2 -3.6 -3.2 -2.7 0.0 274.53 T0314.try24-opt2.gromacs 9.1 8.7 8.7 46.0 94.6 88.1 19.0 0.2 -11.6 4.3 3.3 -0.1 6.7 0.5 16.0 -2.3 -3.2 -5.0 -8.2 0.0 274.76 T0314.try5-opt1.pdb.gz 9.4 8.7 9.0 48.6 96.2 90.0 18.9 -0.2 -18.7 2.8 1.8 -0.7 16.0 0.0 18.7 -2.4 -3.2 -9.2 -10.8 0.0 274.88 T0314.try4-opt1-scwrl.pd 9.3 8.5 8.5 47.4 99.8 95.4 20.2 3.8 -25.5 1.1 1.1 0.4 11.1 0.1 4.3 -2.4 -3.8 -1.3 -2.5 0.0 275.63 T0314.try5-opt2.gromacs0 9.2 8.8 9.2 48.5 95.4 89.3 18.7 -0.4 -8.9 7.0 3.3 -0.1 8.3 0.2 13.4 -2.4 -3.0 -8.9 -10.3 0.0 277.24 T0314.try24-opt2.gromacs 9.3 8.7 8.7 47.0 96.0 89.3 19.1 0.3 -12.3 4.3 3.3 -0.1 6.5 0.5 16.0 -2.0 -3.2 -5.0 -8.2 0.0 278.06 T0314.try10-opt1-scwrl.p 9.4 8.5 8.6 46.6 95.0 89.0 18.9 2.3 -24.2 2.3 1.6 0.3 30.3 0.1 11.2 -2.4 -3.9 -5.0 -8.4 0.0 280.21 T0314.try38-opt1-scwrl.p 9.6 8.8 9.0 48.6 97.9 94.0 19.7 1.5 -24.0 1.4 2.0 -0.8 25.9 0.2 18.6 -2.4 -4.0 -7.7 -14.8 0.0 283.32 T0314.try33-opt2-fix-loo 9.3 8.8 9.1 46.6 92.7 90.1 19.0 0.8 -22.4 1.1 2.2 -0.4 37.0 0.6 21.7 -2.8 -4.4 -8.7 -16.6 0.0 283.86 T0314.try12-opt1-scwrl.p 9.3 8.6 9.0 48.8 97.0 89.2 18.7 -0.1 -18.9 2.9 1.8 0.2 29.2 0.2 17.5 -2.2 -3.1 -10.6 -10.7 0.0 287.11 T0314.try24-opt1.pdb.gz 9.3 8.7 8.6 46.5 94.9 89.1 19.1 0.5 -20.4 1.5 2.0 -0.0 31.4 0.7 17.3 -2.3 -3.6 -6.0 -9.8 0.0 287.40 T0314.try23-opt2.repack- 8.9 8.5 8.5 47.0 93.8 92.1 19.5 1.2 -22.2 1.9 2.1 0.2 14.2 0.3 32.4 -2.7 -3.9 -5.4 -8.9 0.0 287.45 T0314.try5-opt1-scwrl.pd 9.4 8.7 9.0 49.3 99.4 91.4 19.0 -0.2 -21.5 2.8 1.8 -0.7 26.1 0.0 18.7 -2.3 -3.2 -9.2 -10.8 0.0 287.64 T0314.try23-opt2.pdb.gz 8.8 8.5 8.5 45.8 93.0 92.4 19.5 1.3 -22.5 1.9 2.1 0.2 17.2 0.3 32.4 -2.7 -3.9 -5.4 -8.9 0.0 288.27 T0314.try23-opt2.gromacs 9.0 8.4 8.5 47.2 93.9 92.3 19.4 1.2 -8.8 9.3 4.0 0.4 6.6 0.5 21.6 -2.3 -3.3 -3.6 -6.5 0.0 297.67 T0314.try24-opt1-scwrl.p 9.6 8.7 8.6 48.5 99.1 90.5 19.2 0.6 -22.8 1.5 2.0 -0.0 37.3 0.7 17.3 -2.3 -3.6 -6.0 -9.8 0.0 298.85 T0314.try23-opt2.gromacs 8.8 8.4 8.5 47.5 92.8 92.4 19.4 1.1 -5.8 9.3 4.0 0.4 6.8 0.5 21.6 -2.6 -3.3 -3.6 -6.5 0.0 299.56 T0314.try23-opt1.pdb.gz 8.7 8.5 8.5 47.2 95.9 92.2 19.9 2.1 -18.2 1.5 2.1 0.4 30.6 0.5 31.2 -2.6 -3.5 -4.5 -8.6 0.0 312.04 T0314.try44-opt2-fix-loo 9.2 8.5 8.9 48.5 99.0 94.2 19.8 1.2 -23.6 1.2 2.3 -0.6 44.6 0.8 35.6 -2.7 -4.4 -9.2 -17.7 0.0 315.76 T0314.try23-opt1-scwrl.p 9.0 8.5 8.5 49.8 97.5 93.6 20.0 2.3 -21.1 1.5 2.1 0.4 44.6 0.5 31.2 -2.3 -3.5 -4.5 -8.6 0.0 329.44 T0314.try13-opt2-moved-s 9.5 8.1 8.7 53.0 100.3 86.9 18.2 -0.4 -22.2 0.5 0.9 -0.8 107.9 1.4 2.6 -2.6 -3.9 -3.0 -2.2 0.0 362.79 T0314.try20-opt2-fix-loo 10.6 9.2 9.5 59.2 109.9 95.9 19.2 0.2 -18.6 1.2 1.6 -0.4 90.7 0.5 17.2 -2.5 -3.9 -6.7 -13.2 0.0 379.40 T0314.try20-opt2-fix-loo 10.5 9.2 9.4 64.0 112.4 96.2 19.0 0.1 -18.4 1.2 1.6 -0.4 107.7 0.7 14.8 -2.5 -3.9 -6.7 -13.2 0.0 401.72 T0314.try20-opt2-moved-s 11.1 9.2 9.4 78.1 142.1 108.3 18.8 -0.2 -13.1 1.2 1.2 -0.3 138.6 1.7 4.8 -2.5 -3.9 -6.7 -13.2 0.0 484.69