wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft_ bac break pre pre pre const hbon hbon hbond hbond mis mayb mayb cost .5 r_b _ba .5 2 ic_f hain a_c pept roff clash kbo d_a d_a d_a raint d_ge d_ge _geom _geom sin e_me e_ss ack ck it ide es ne_ lph lph lph s om om_b _beta _beta g_a tal bond bon cla a2k a04 a06 ackb _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 15.0 5.0 2.0 3.0 5.0 10.0 5.0 80.0 2.0 240.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0342.try42-opt2.pdb.gz 8.1 8.0 8.2 45.0 62.2 51.5 18.0 0.1 -14.9 1.1 1.4 -0.8 5.1 0.1 8.4 0.7 0.7 0.6 -4.0 -2.8 -4.1 -7.1 -10.7 0.0 -0.5 0.0 174.31 T0342.try44-opt2.pdb.gz 8.2 7.8 8.1 45.4 62.3 51.0 17.8 -0.6 -14.2 2.5 1.8 -0.9 6.7 0.1 11.6 0.5 0.6 0.5 -4.2 -2.9 -4.2 -7.6 -12.0 0.0 0.0 -1.7 176.74 T0342.try9-opt2.pdb.gz 8.3 8.0 8.2 45.2 60.9 52.5 18.6 0.8 -13.6 1.8 1.8 -1.0 1.9 0.0 5.2 1.0 0.9 0.8 1.8 -2.7 -4.1 -7.1 -12.2 0.0 0.0 0.0 176.91 T0342.try46-opt2.pdb.gz 8.2 7.8 8.1 45.6 62.2 50.8 17.8 -0.7 -15.1 2.5 1.9 -0.8 6.9 0.1 13.0 0.4 0.5 0.4 -4.2 -2.9 -4.2 -7.8 -12.0 0.0 0.0 -1.6 176.94 T0342.try42-opt1.pdb.gz 8.1 8.0 8.2 45.0 62.4 51.6 18.0 0.2 -15.2 1.5 1.4 -0.6 4.9 0.1 10.8 0.6 0.7 0.6 -4.0 -2.9 -4.1 -7.1 -10.6 0.0 -0.5 0.0 177.05 T0342.try32-opt2.pdb.gz 8.1 8.0 8.2 45.1 62.4 51.7 18.0 0.2 -14.9 1.5 1.4 -0.6 4.9 0.1 10.6 0.7 0.8 0.7 -4.0 -2.8 -4.1 -7.1 -10.6 0.0 -0.5 0.0 177.70 T0342.try23-opt2.pdb.gz 8.6 8.2 8.4 44.8 61.9 50.4 17.8 0.2 -14.3 2.5 1.9 -0.9 6.3 0.1 9.4 0.9 1.1 1.0 -4.4 -2.8 -4.2 -6.9 -11.0 0.0 -0.5 0.0 178.36 T0342.try9-opt1.pdb.gz 8.4 8.0 8.2 45.5 61.4 53.0 18.7 0.8 -13.5 1.8 1.8 -1.0 1.8 0.0 5.4 1.0 0.9 0.8 1.9 -2.7 -4.1 -7.0 -12.0 0.0 0.0 0.0 179.09 T0342.try46-opt1.pdb.gz 8.3 7.8 8.2 46.0 62.6 50.9 17.8 -0.7 -15.0 2.5 1.9 -0.9 7.5 0.1 13.1 0.4 0.5 0.4 -4.1 -2.9 -4.2 -7.7 -11.5 0.0 0.0 -1.6 179.29 T0342.try44-opt1.pdb.gz 8.2 7.8 8.1 45.8 62.6 51.1 17.8 -0.5 -14.5 2.5 1.8 -0.9 7.8 0.1 11.9 0.5 0.6 0.5 -4.1 -2.9 -4.2 -7.6 -11.6 0.0 0.0 -1.6 179.30 T0342.try40-opt2.pdb.gz 8.0 7.7 8.2 45.0 61.9 52.1 18.1 -0.2 -13.1 2.9 1.3 -0.8 7.4 0.1 5.0 0.8 0.9 0.8 -2.6 -2.4 -3.8 -6.8 -11.2 0.0 0.0 0.0 179.41 T0342.try42-opt2.gromacs 8.1 8.1 8.3 45.7 62.9 51.7 18.0 0.1 -10.7 1.1 2.5 -0.6 0.8 0.1 6.3 1.7 2.0 1.8 -3.9 -2.8 -4.0 -6.7 -10.1 0.0 -0.5 0.0 179.84 T0342.try32-opt1.pdb.gz 8.1 8.0 8.2 45.2 62.7 51.8 18.0 0.2 -15.3 1.5 1.4 -0.6 5.3 0.1 12.3 0.6 0.7 0.6 -4.0 -2.8 -4.1 -7.0 -10.5 0.0 -0.5 0.0 179.98 T0342.try7-opt2.pdb.gz 8.3 8.0 8.2 45.4 62.0 53.7 18.9 1.3 -13.9 1.8 1.8 -0.9 1.5 0.0 5.6 1.0 0.9 0.8 1.5 -2.7 -4.1 -6.9 -11.9 0.0 0.0 0.0 180.37 T0342.try44-opt2.repack- 8.5 7.8 8.1 46.9 63.7 51.4 17.9 -0.4 -14.2 2.5 1.8 -0.9 6.5 0.1 11.6 0.5 0.6 0.5 -4.1 -2.8 -4.2 -7.6 -12.0 0.0 0.0 -1.7 180.57 T0342.try42-opt2.repack- 8.6 8.0 8.2 46.7 64.3 52.3 18.3 0.2 -15.0 1.1 1.4 -0.8 6.0 0.1 8.4 0.7 0.7 0.6 -3.9 -2.7 -4.1 -7.1 -10.7 0.0 -0.5 0.0 180.81 T0342.try22-opt2.pdb.gz 8.1 7.9 8.2 45.3 62.7 51.9 18.1 0.2 -15.3 1.5 1.4 -0.6 5.2 0.1 13.1 0.6 0.7 0.6 -3.9 -2.8 -4.0 -7.0 -10.5 0.0 -0.5 0.0 181.03 T0342.try46-opt2.repack- 8.5 7.8 8.1 46.6 63.6 51.3 17.9 -0.6 -14.6 2.5 1.9 -0.8 6.9 0.1 13.0 0.4 0.5 0.4 -4.1 -2.7 -4.2 -7.8 -12.0 0.0 0.0 -1.6 181.03 T0342.try31-opt2.pdb.gz 8.3 7.8 8.1 46.1 62.6 50.9 17.8 -0.6 -15.1 2.4 1.9 -0.9 8.3 0.1 14.4 0.4 0.5 0.4 -4.1 -2.9 -4.2 -7.7 -11.6 0.0 0.0 -1.7 181.21 T0342.try47-opt2.pdb.gz 8.0 7.9 8.4 45.2 62.9 52.8 18.3 1.5 -13.2 3.1 1.2 -0.7 6.9 0.1 4.5 1.0 1.1 0.9 -3.9 -2.5 -3.9 -7.0 -11.6 0.0 0.0 0.0 181.22 T0342.try32-opt2.gromacs 8.1 8.0 8.3 45.8 63.2 51.9 18.1 0.2 -10.8 1.4 2.4 -0.5 1.1 0.1 7.4 1.7 2.0 1.8 -3.9 -2.9 -4.0 -6.8 -10.6 0.0 -0.5 0.0 181.26 T0342.try8-opt2.pdb.gz 8.3 8.1 8.4 45.4 62.7 54.0 18.9 1.5 -14.6 1.7 1.8 -0.7 1.7 0.1 6.3 1.0 0.9 0.7 0.8 -2.8 -4.2 -6.8 -11.8 0.0 0.0 0.0 181.40 T0342.try9-opt2.repack-n 8.5 8.0 8.2 46.5 62.8 53.2 18.7 0.7 -14.1 1.8 1.8 -1.0 3.1 0.0 5.2 1.0 0.9 0.8 1.9 -2.8 -4.1 -7.1 -12.2 0.0 0.0 0.0 181.78 T0342.try23-opt2.repack- 8.6 8.2 8.4 46.1 62.9 51.1 18.0 0.3 -14.2 2.5 1.9 -0.9 6.5 0.1 9.4 0.9 1.1 1.0 -4.4 -2.8 -4.2 -6.9 -11.0 0.0 -0.5 0.0 181.99 T0342.try46-opt2.gromacs 8.3 7.9 8.2 46.1 62.6 50.9 17.8 -0.7 -9.9 2.2 2.9 -0.7 1.4 0.1 10.4 1.8 2.0 1.9 -4.2 -2.8 -4.1 -7.4 -11.1 0.0 0.0 -1.6 182.09 T0342.try40-opt1.pdb.gz 8.1 7.7 8.3 45.3 62.5 52.5 18.2 0.1 -12.8 3.0 1.3 -0.8 8.2 0.1 4.2 0.9 1.0 0.8 -2.5 -2.4 -3.8 -6.7 -11.0 0.0 0.0 0.0 182.16 T0342.try42-opt2.gromacs 8.5 8.1 8.3 46.4 64.1 52.0 18.1 0.2 -11.7 1.1 2.5 -0.6 1.3 0.1 6.3 1.7 2.0 1.8 -4.0 -2.6 -4.0 -6.7 -10.1 0.0 -0.5 0.0 182.27 T0342.try27-opt2.pdb.gz 8.2 7.9 8.2 45.0 63.2 51.9 18.3 2.6 -15.8 2.2 1.8 -0.9 7.7 0.1 10.5 0.4 0.6 0.4 -4.4 -2.9 -4.3 -7.1 -10.6 0.0 -0.4 0.0 182.71 T0342.try39-opt2.pdb.gz 8.1 7.7 8.3 45.4 62.7 52.7 18.3 0.1 -13.0 3.3 1.3 -0.8 7.8 0.2 4.3 0.9 1.0 0.8 -2.6 -2.4 -3.8 -6.6 -10.9 0.0 0.0 0.0 182.75 T0342.try26-opt2.gromacs 8.8 8.2 8.4 46.2 63.6 52.1 18.2 0.2 -12.3 1.3 2.6 -0.7 2.4 0.1 8.4 1.5 1.7 1.5 -4.3 -3.0 -4.2 -6.8 -10.6 0.0 -0.5 0.0 182.87 T0342.try27-opt2.gromacs 8.3 8.1 8.3 45.5 63.5 52.1 18.4 2.6 -12.8 1.4 2.6 -0.8 1.8 0.1 8.2 1.5 1.6 1.5 -4.4 -2.9 -4.1 -6.8 -10.2 0.0 -0.4 0.0 182.89 T0342.try32-opt2.repack- 8.6 8.0 8.2 46.6 64.1 52.1 18.2 0.1 -14.7 1.5 1.4 -0.6 5.4 0.1 10.6 0.7 0.8 0.7 -3.9 -2.5 -4.1 -7.1 -10.6 0.0 -0.5 0.0 182.90 T0342.try26-opt2.pdb.gz 8.7 8.2 8.4 45.7 63.1 52.0 18.2 0.2 -15.4 2.0 1.9 -0.8 8.1 0.1 12.6 0.3 0.3 0.3 -4.3 -3.1 -4.4 -7.2 -11.4 0.0 -0.5 0.0 183.01 T0342.try43-opt2.pdb.gz 8.0 7.9 8.4 45.3 62.6 52.1 18.2 -0.6 -12.8 3.4 1.3 -0.7 9.8 0.1 4.5 0.9 1.0 0.8 -2.5 -2.6 -3.8 -6.8 -11.1 0.0 0.0 0.0 183.20 T0342.try32-opt2.gromacs 8.5 8.0 8.3 46.2 63.7 52.0 18.1 0.2 -11.1 1.4 2.4 -0.5 1.5 0.1 7.4 1.7 2.0 1.8 -4.0 -2.7 -4.0 -6.8 -10.6 0.0 -0.5 0.0 183.28 T0342.try40-opt2.repack- 8.5 7.7 8.2 46.3 64.0 52.8 18.1 -0.3 -13.4 2.9 1.3 -0.8 7.4 0.1 5.0 0.8 0.9 0.8 -2.6 -2.6 -3.8 -6.8 -11.2 0.0 0.0 0.0 183.62 T0342.try23-opt1.pdb.gz 8.6 8.0 8.3 45.9 63.4 51.8 18.1 0.5 -13.5 2.4 2.0 -0.8 5.8 0.1 8.9 1.0 1.2 1.1 -4.2 -2.8 -4.1 -6.9 -10.8 0.0 -0.4 0.0 183.66 T0342.try37-opt2.pdb.gz 7.7 7.8 8.1 45.4 62.6 53.1 18.6 1.4 -13.1 4.0 1.3 -0.9 7.8 0.1 5.3 0.8 0.9 0.8 -2.8 -2.5 -3.8 -6.8 -12.2 0.0 0.0 0.0 183.72 T0342.try26-opt2.repack- 8.7 8.2 8.4 46.9 64.5 52.6 18.3 0.3 -15.5 2.0 1.9 -0.8 5.4 0.1 12.6 0.3 0.3 0.3 -4.2 -2.8 -4.4 -7.2 -11.4 0.0 -0.5 0.0 183.90 T0342.try31-opt2.repack- 8.4 7.8 8.1 46.7 63.8 51.2 17.8 -0.6 -14.5 2.4 1.9 -0.9 8.2 0.1 14.4 0.4 0.5 0.4 -4.1 -2.8 -4.2 -7.7 -11.6 0.0 0.0 -1.7 184.15 T0342.try26-opt2.gromacs 8.7 8.2 8.4 46.9 64.8 52.5 18.3 0.3 -12.5 1.3 2.6 -0.7 1.6 0.1 8.4 1.5 1.7 1.5 -4.3 -2.9 -4.2 -6.8 -10.6 0.0 -0.5 0.0 184.23 T0342.try27-opt2.gromacs 8.4 8.1 8.3 46.1 64.1 52.5 18.4 2.5 -13.0 1.4 2.6 -0.8 1.7 0.1 8.2 1.5 1.6 1.5 -4.4 -2.8 -4.1 -6.8 -10.2 0.0 -0.4 0.0 184.33 T0342.try7-opt2.repack-n 8.4 8.0 8.2 46.8 63.8 54.0 18.9 1.2 -14.5 1.8 1.8 -0.9 2.7 0.0 5.6 1.0 0.9 0.8 1.5 -2.9 -4.1 -6.9 -11.9 0.0 0.0 0.0 184.39 T0342.try27-opt2.repack- 8.3 7.9 8.2 46.2 64.5 52.6 18.4 2.6 -15.4 2.2 1.8 -0.9 5.7 0.1 10.5 0.4 0.6 0.4 -4.4 -2.9 -4.3 -7.1 -10.6 0.0 -0.4 0.0 184.51 T0342.try40-opt2.gromacs 8.0 7.9 8.3 45.7 62.2 52.4 18.1 -0.2 -10.1 1.6 2.4 -0.8 2.4 0.1 8.0 1.6 1.7 1.6 -2.5 -2.4 -3.7 -6.5 -11.1 0.0 0.0 0.0 184.53 T0342.try23-opt2.gromacs 8.6 8.3 8.5 45.3 62.4 50.6 17.9 0.2 -11.5 1.6 2.7 -0.7 1.8 0.1 12.0 1.6 1.9 1.7 -4.4 -2.8 -4.0 -6.5 -10.3 0.0 -0.5 0.0 184.58 T0342.try8-opt1.pdb.gz 8.4 8.1 8.4 45.6 63.2 54.1 19.0 1.6 -13.5 1.7 1.8 -0.7 2.0 0.1 6.5 1.0 0.9 0.8 0.8 -2.7 -4.1 -6.6 -11.5 0.0 0.0 0.0 184.64 T0342.try47-opt2.repack- 8.4 7.9 8.4 46.8 64.3 53.5 18.4 1.6 -14.0 3.1 1.2 -0.7 7.2 0.1 4.5 1.0 1.1 0.9 -3.9 -2.7 -3.9 -7.0 -11.6 0.0 0.0 0.0 184.64 T0342.try44-opt2.gromacs 8.3 8.0 8.1 45.8 62.9 51.1 17.8 -0.6 -9.8 2.4 2.9 -0.8 1.5 0.1 12.0 1.8 2.0 1.8 -4.2 -2.9 -4.0 -7.4 -10.6 0.0 0.0 -1.6 184.69 T0342.try46-opt2.gromacs 8.4 7.9 8.2 46.9 63.7 51.2 17.8 -0.6 -10.1 2.2 2.9 -0.7 1.6 0.1 10.4 1.8 2.0 1.9 -4.2 -2.6 -4.1 -7.4 -11.1 0.0 0.0 -1.6 184.75 T0342.try22-opt1.pdb.gz 8.2 8.0 8.3 45.6 63.1 51.9 18.1 0.3 -14.9 1.5 1.5 -0.5 6.9 0.1 13.7 0.6 0.7 0.6 -3.9 -2.8 -4.0 -7.1 -10.5 0.0 -0.5 0.0 184.79 T0342.try8-opt2.repack-n 8.5 8.1 8.4 46.5 64.2 54.1 19.0 1.4 -15.0 1.7 1.8 -0.7 2.9 0.1 6.3 1.0 0.9 0.7 0.8 -2.9 -4.2 -6.8 -11.8 0.0 0.0 0.0 184.82 T0342.try28-opt2.gromacs 8.4 8.1 8.3 45.5 63.7 52.8 18.5 -0.2 -12.5 1.7 2.5 -1.0 2.2 0.1 9.6 1.5 1.7 1.5 -2.6 -3.0 -4.1 -6.5 -10.8 0.0 -0.5 0.0 184.87 T0342.try7-opt1.pdb.gz 8.4 8.0 8.3 45.8 62.7 53.8 18.9 1.3 -13.2 1.7 1.9 -0.9 2.0 0.1 6.5 1.0 0.9 0.8 1.5 -2.6 -4.0 -6.6 -11.3 0.0 0.0 0.0 184.97 T0342.try37-opt2.gromacs 7.7 7.8 8.2 45.5 63.2 53.3 18.6 1.4 -9.3 1.7 2.5 -0.8 1.8 0.1 5.2 1.6 1.8 1.6 -2.8 -2.5 -3.7 -6.6 -11.2 0.0 0.0 0.0 185.08 T0342.try7-opt2.gromacs0 8.4 8.0 8.2 45.9 62.4 53.8 18.9 1.3 -11.6 1.3 2.3 -0.9 1.0 0.1 5.3 1.5 1.4 1.3 1.4 -2.8 -4.0 -6.5 -11.4 0.0 0.0 0.0 185.37 T0342.try36-opt2.pdb.gz 7.9 8.0 8.5 45.2 61.7 51.4 18.0 4.1 -12.7 3.8 1.3 -0.9 8.6 0.2 3.7 1.1 1.3 1.2 -3.3 -2.3 -3.5 -6.7 -10.8 0.0 0.0 0.0 185.50 T0342.try43-opt2.repack- 8.4 7.9 8.4 46.3 64.3 52.6 18.3 -0.5 -13.2 3.4 1.3 -0.7 9.0 0.1 4.5 0.9 1.0 0.8 -2.6 -2.6 -3.8 -6.8 -11.1 0.0 0.0 0.0 185.75 T0342.try9-opt2.gromacs0 8.3 8.1 8.4 45.9 61.5 52.8 18.6 0.8 -11.1 1.4 2.4 -1.0 1.2 0.0 8.1 1.5 1.4 1.3 1.8 -2.7 -4.0 -6.9 -11.8 0.0 0.0 0.0 186.01 T0342.try39-opt2.repack- 8.4 7.7 8.3 46.9 64.5 53.3 18.3 0.1 -13.2 3.3 1.3 -0.8 7.4 0.2 4.3 0.9 1.0 0.8 -2.6 -2.5 -3.8 -6.6 -10.9 0.0 0.0 0.0 186.20 T0342.try21-opt2.pdb.gz 8.1 7.9 8.3 45.7 63.4 52.1 18.1 0.3 -14.8 1.5 1.5 -0.5 7.4 0.1 13.6 0.7 0.8 0.7 -3.9 -2.8 -4.1 -7.0 -10.5 0.0 -0.5 0.0 186.24 T0342.try39-opt2.gromacs 8.2 7.8 8.3 45.7 62.8 53.0 18.3 0.1 -10.1 1.5 2.4 -0.9 2.2 0.1 8.0 1.6 1.7 1.6 -2.6 -2.4 -3.7 -6.3 -10.8 0.0 0.0 0.0 186.35 T0342.try22-opt2.repack- 8.5 7.9 8.2 46.7 64.1 52.2 18.1 0.2 -14.8 1.5 1.4 -0.6 6.2 0.1 13.1 0.6 0.7 0.6 -3.9 -2.6 -4.0 -7.0 -10.5 0.0 -0.5 0.0 186.36 T0342.try43-opt2.gromacs 8.0 7.9 8.4 45.6 62.9 52.4 18.2 -0.6 -9.5 1.6 2.7 -0.8 1.9 0.1 9.0 1.6 1.7 1.6 -2.5 -2.5 -3.6 -6.6 -11.1 0.0 0.0 0.0 186.41 T0342.try25-opt2.repack- 8.3 8.3 8.6 46.0 63.9 52.3 18.5 -0.7 -14.9 1.8 2.0 -0.9 9.2 0.2 12.8 0.5 0.5 0.4 -4.0 -2.8 -4.1 -7.0 -10.6 0.0 0.0 -1.7 186.49 T0342.try47-opt2.gromacs 8.0 7.9 8.4 45.5 63.4 53.0 18.4 1.5 -9.7 1.5 2.5 -0.7 1.7 0.0 8.1 1.6 1.8 1.6 -3.8 -2.5 -3.8 -6.8 -11.1 0.0 0.0 0.0 186.51 T0342.try8-opt2.gromacs0 8.4 8.1 8.5 46.0 63.3 54.0 18.9 1.5 -12.0 1.3 2.5 -0.6 1.1 0.0 5.4 1.5 1.4 1.3 0.8 -2.8 -4.1 -6.5 -11.3 0.0 0.0 0.0 186.58 T0342.try28-opt2.gromacs 8.4 8.1 8.3 46.2 64.6 53.2 18.6 -0.1 -12.3 1.7 2.5 -1.0 1.7 0.1 9.6 1.5 1.7 1.5 -2.7 -2.9 -4.1 -6.5 -10.8 0.0 -0.5 0.0 186.61 T0342.try31-opt2.gromacs 8.4 8.0 8.2 46.6 63.0 51.0 17.8 -0.6 -10.2 1.9 2.9 -0.7 1.8 0.1 13.6 1.8 2.0 1.8 -4.1 -2.8 -4.0 -7.3 -10.9 0.0 0.0 -1.6 186.71 T0342.try40-opt2.gromacs 8.4 7.9 8.3 46.5 64.0 53.0 18.2 -0.4 -11.2 1.6 2.4 -0.8 2.2 0.1 8.0 1.6 1.7 1.6 -2.5 -2.5 -3.7 -6.5 -11.1 0.0 0.0 0.0 186.74 T0342.try38-opt2.pdb.gz 7.2 7.7 8.1 45.4 62.4 52.7 18.5 8.8 -13.3 3.2 1.3 -0.9 6.0 0.2 4.5 0.9 1.0 0.9 -3.6 -2.3 -3.7 -6.8 -11.1 0.0 0.0 0.0 187.17 T0342.try37-opt2.repack- 8.2 7.8 8.1 46.7 65.0 53.7 18.7 1.4 -13.7 4.0 1.3 -0.9 7.0 0.1 5.3 0.8 0.9 0.8 -2.8 -2.5 -3.8 -6.8 -12.2 0.0 0.0 0.0 187.27 T0342.try25-opt2.pdb.gz 8.3 8.3 8.6 44.9 62.4 51.7 18.3 -0.7 -14.8 1.8 2.0 -0.9 13.3 0.2 12.8 0.5 0.5 0.4 -4.0 -2.8 -4.1 -7.0 -10.6 0.0 0.0 -1.7 187.27 T0342.try24-opt2.pdb.gz 8.6 8.1 8.3 44.2 60.9 50.3 17.8 -0.6 -14.1 1.9 1.7 -1.0 16.3 0.4 11.5 0.6 0.8 0.7 -4.2 -2.8 -3.9 -6.8 -10.9 0.0 -0.5 0.0 187.32 T0342.try22-opt2.gromacs 8.1 8.0 8.4 46.0 63.3 52.0 18.1 0.2 -11.2 1.7 2.5 -0.6 1.4 0.1 12.7 1.7 1.9 1.7 -3.9 -2.8 -4.0 -6.8 -10.6 0.0 -0.5 0.0 187.39 T0342.try45-opt2.pdb.gz 8.1 8.1 8.4 45.8 63.0 52.2 18.1 0.9 -12.3 4.1 1.4 -0.8 8.1 0.2 6.9 0.9 1.0 0.9 -3.4 -2.4 -3.7 -6.7 -11.1 0.0 0.0 0.0 187.48 T0342.try23-opt2.gromacs 8.6 8.3 8.5 46.2 63.4 51.1 18.0 0.3 -11.2 1.6 2.7 -0.7 1.9 0.1 12.0 1.6 1.9 1.7 -4.4 -2.9 -4.0 -6.5 -10.3 0.0 -0.5 0.0 187.48 T0342.try28-opt2.pdb.gz 8.3 8.0 8.3 44.9 63.3 52.9 18.6 -0.2 -16.0 2.3 2.0 -1.0 8.5 0.1 15.9 0.1 0.2 0.1 -2.7 -3.0 -4.2 -6.9 -11.4 0.0 -0.5 0.0 187.58 T0342.try21-opt2.gromacs 8.2 8.0 8.4 46.2 63.8 52.1 18.1 0.3 -11.3 1.7 2.4 -0.5 1.9 0.1 11.4 1.7 1.9 1.7 -3.8 -2.8 -3.9 -6.8 -10.5 0.0 -0.5 0.0 187.61 T0342.try7-opt2.gromacs0 8.6 8.0 8.2 46.9 63.3 54.1 19.0 1.1 -12.5 1.3 2.3 -0.9 2.2 0.1 5.3 1.5 1.4 1.3 1.5 -2.8 -4.0 -6.5 -11.4 0.0 0.0 0.0 187.83 T0342.try47-opt1.pdb.gz 8.1 7.9 8.4 45.5 63.2 53.0 18.4 1.6 -12.2 3.8 1.2 -0.8 9.8 0.2 3.8 1.1 1.2 1.1 -3.8 -2.4 -3.7 -6.6 -11.1 0.0 0.0 0.0 187.87 T0342.try44-opt2.gromacs 8.4 8.0 8.1 47.2 63.8 51.6 17.9 -0.5 -10.5 2.4 2.9 -0.8 2.1 0.1 12.0 1.8 2.0 1.8 -4.1 -2.6 -4.0 -7.4 -10.6 0.0 0.0 -1.6 187.96 T0342.try47-opt2.gromacs 8.4 7.9 8.4 46.4 64.9 53.4 18.4 1.5 -11.2 1.5 2.5 -0.7 1.6 0.0 8.1 1.6 1.8 1.6 -3.8 -2.6 -3.8 -6.8 -11.1 0.0 0.0 0.0 188.01 T0342.try37-opt2.gromacs 8.1 7.8 8.2 46.1 64.8 53.9 18.7 1.4 -10.3 1.7 2.5 -0.8 2.3 0.1 5.2 1.6 1.8 1.6 -2.7 -2.4 -3.7 -6.6 -11.2 0.0 0.0 0.0 188.04 T0342.try28-opt2.repack- 8.4 8.0 8.3 46.1 64.9 53.5 18.6 -0.1 -15.4 2.3 2.0 -1.0 4.5 0.1 15.9 0.1 0.2 0.1 -2.7 -2.7 -4.2 -6.9 -11.4 0.0 -0.5 0.0 188.09 T0342.try8-opt2.gromacs0 8.4 8.1 8.5 46.6 64.3 54.3 18.9 1.4 -12.6 1.3 2.5 -0.6 1.6 0.0 5.4 1.5 1.4 1.3 0.8 -2.8 -4.1 -6.5 -11.3 0.0 0.0 0.0 188.18 T0342.try31-opt1.pdb.gz 8.4 7.9 8.1 46.2 62.8 50.4 17.7 -1.0 -15.5 2.3 2.0 -0.9 16.0 0.2 14.7 0.4 0.5 0.4 -4.2 -2.8 -4.2 -7.6 -11.6 0.0 0.0 -1.7 188.49 T0342.try39-opt1.pdb.gz 8.2 7.7 8.3 45.7 63.1 53.3 18.4 0.3 -12.0 3.8 1.3 -0.9 9.7 0.1 4.1 1.0 1.0 0.9 -2.5 -2.4 -3.7 -6.4 -10.7 0.0 0.0 0.0 188.53 T0342.try27-opt1.pdb.gz 8.3 7.9 8.2 45.7 64.1 52.7 18.4 3.2 -14.8 2.2 1.9 -0.9 8.8 0.1 9.3 0.7 0.8 0.7 -4.3 -2.8 -4.2 -6.8 -10.4 0.0 -0.4 0.0 188.59 T0342.try25-opt2.gromacs 8.3 8.2 8.5 45.6 62.8 51.7 18.3 -0.7 -10.4 1.3 2.8 -0.7 3.7 0.1 12.9 1.6 1.7 1.6 -4.0 -2.8 -3.9 -6.5 -10.2 0.0 0.0 -1.6 188.61 T0342.try22-opt2.gromacs 8.5 8.0 8.4 46.1 64.4 52.1 18.1 0.3 -11.9 1.7 2.5 -0.6 1.6 0.1 12.7 1.7 1.9 1.7 -3.9 -2.7 -4.0 -6.8 -10.6 0.0 -0.5 0.0 188.71 T0342.try38-opt2.gromacs 7.3 7.7 8.2 45.5 62.9 52.8 18.5 8.8 -10.8 1.6 2.4 -0.9 1.6 0.1 5.0 1.6 1.8 1.7 -3.5 -2.4 -3.6 -6.5 -11.0 0.0 0.0 0.0 188.77 T0342.try21-opt2.repack- 8.6 7.9 8.3 46.9 64.5 52.4 18.2 0.3 -14.9 1.5 1.5 -0.5 6.8 0.1 13.6 0.7 0.8 0.7 -3.9 -2.6 -4.1 -7.0 -10.5 0.0 -0.5 0.0 188.80 T0342.try43-opt1.pdb.gz 8.2 7.9 8.4 45.8 63.0 52.8 18.3 -0.3 -12.1 3.9 1.3 -0.8 11.4 0.2 4.2 1.0 1.1 1.0 -2.6 -2.4 -3.7 -6.7 -11.0 0.0 0.0 0.0 188.89 T0342.try9-opt2.gromacs0 8.6 8.1 8.4 46.7 62.8 53.5 18.7 0.7 -12.2 1.4 2.4 -1.0 2.1 0.0 8.1 1.5 1.4 1.3 1.9 -2.7 -4.0 -6.9 -11.8 0.0 0.0 0.0 188.94 T0342.try4-opt2.gromacs0 8.5 8.1 8.5 45.9 63.5 54.2 19.0 1.6 -11.4 1.5 2.2 -0.6 1.6 0.1 5.9 1.5 1.4 1.3 0.8 -2.7 -4.1 -6.3 -11.2 0.0 0.0 0.0 189.16 T0342.try37-opt1.pdb.gz 7.9 7.8 8.1 45.7 62.8 53.2 18.7 1.5 -12.2 4.0 1.3 -0.9 9.8 0.2 4.5 0.9 1.0 0.9 -2.6 -2.5 -3.7 -6.5 -10.8 0.0 0.0 0.0 189.17 T0342.try25-opt2.gromacs 8.4 8.2 8.5 46.1 63.3 52.0 18.4 -0.7 -10.6 1.3 2.8 -0.7 3.0 0.1 12.9 1.6 1.7 1.6 -4.0 -2.7 -3.9 -6.5 -10.2 0.0 0.0 -1.6 189.22 T0342.try31-opt2.gromacs 8.4 8.0 8.2 47.7 64.2 51.4 17.9 -0.7 -10.3 1.9 2.9 -0.7 1.6 0.1 13.6 1.8 2.0 1.8 -4.1 -2.6 -4.0 -7.3 -10.9 0.0 0.0 -1.6 189.22 T0342.try43-opt2.gromacs 8.4 7.9 8.4 46.1 64.5 53.0 18.3 -0.6 -10.3 1.6 2.7 -0.8 2.5 0.1 9.0 1.6 1.7 1.6 -2.5 -2.5 -3.6 -6.6 -11.1 0.0 0.0 0.0 189.33 T0342.try26-opt1.pdb.gz 8.8 8.2 8.6 46.2 63.7 52.4 18.3 0.2 -14.5 2.1 2.0 -0.7 11.3 0.1 11.2 0.6 0.7 0.6 -4.1 -3.0 -4.3 -7.0 -11.2 0.0 -0.5 0.0 189.41 T0342.try39-opt2.gromacs 8.5 7.8 8.3 46.7 64.3 53.5 18.3 0.0 -10.9 1.5 2.4 -0.9 2.8 0.1 8.0 1.6 1.7 1.6 -2.6 -2.5 -3.7 -6.3 -10.8 0.0 0.0 0.0 189.60 T0342.try36-opt2.gromacs 7.9 8.1 8.6 45.6 62.4 51.6 18.0 4.1 -10.0 1.8 2.6 -0.8 1.8 0.1 8.7 1.6 1.9 1.7 -3.3 -2.3 -3.4 -6.4 -10.7 0.0 0.0 0.0 189.66 T0342.try36-opt2.repack- 8.3 8.0 8.5 46.5 63.5 52.4 18.0 4.2 -13.1 3.8 1.3 -0.9 8.4 0.2 3.7 1.1 1.3 1.2 -3.2 -2.3 -3.5 -6.7 -10.8 0.0 0.0 0.0 189.81 T0342.try21-opt2.gromacs 8.6 8.0 8.4 46.5 64.9 52.3 18.1 0.4 -11.8 1.7 2.4 -0.5 2.4 0.1 11.4 1.7 1.9 1.7 -3.9 -2.6 -3.9 -6.8 -10.5 0.0 -0.5 0.0 189.91 T0342.try16-opt2.gromacs 8.1 8.2 8.0 45.5 62.9 52.7 18.2 0.8 -11.5 2.0 2.5 -0.6 3.0 0.2 11.1 1.8 2.0 1.8 -0.6 -2.7 -4.1 -7.0 -11.1 0.0 0.0 0.0 190.97 T0342.try45-opt2.repack- 8.5 8.1 8.4 47.1 64.6 52.7 18.1 1.0 -13.0 4.1 1.4 -0.8 8.6 0.2 6.9 0.9 1.0 0.9 -3.4 -2.5 -3.7 -6.7 -11.1 0.0 0.0 0.0 191.22 T0342.try38-opt2.repack- 7.6 7.7 8.1 47.1 64.1 53.4 18.6 8.8 -14.1 3.2 1.3 -0.9 6.3 0.2 4.5 0.9 1.0 0.9 -3.5 -2.5 -3.7 -6.8 -11.1 0.0 0.0 0.0 191.26 T0342.try24-opt2.gromacs 8.7 8.2 8.5 44.7 61.3 50.4 17.8 -0.6 -8.7 1.8 2.8 -0.7 4.4 0.2 14.8 1.8 2.0 1.9 -4.2 -2.9 -3.8 -6.5 -10.2 0.0 -0.5 0.0 191.27 T0342.try30-opt2.repack- 8.3 7.9 8.2 46.5 63.4 50.7 17.8 -0.9 -14.7 2.2 2.0 -0.9 16.0 0.2 15.3 0.3 0.4 0.3 -4.2 -2.6 -4.2 -7.5 -11.6 0.0 0.0 -1.7 191.49 T0342.try38-opt2.gromacs 7.7 7.7 8.2 46.4 64.6 53.4 18.6 8.8 -11.7 1.6 2.4 -0.9 1.6 0.1 5.0 1.6 1.8 1.7 -3.4 -2.5 -3.6 -6.5 -11.0 0.0 0.0 0.0 191.52 T0342.try30-opt2.pdb.gz 8.4 7.9 8.2 46.0 62.4 50.3 17.7 -1.0 -15.7 2.2 2.0 -0.9 19.4 0.2 15.3 0.3 0.4 0.3 -4.2 -2.8 -4.2 -7.5 -11.6 0.0 0.0 -1.7 191.59 T0342.try35-opt2.gromacs 8.0 7.9 8.5 45.8 62.0 52.3 18.4 2.2 -10.2 1.9 2.5 -0.5 2.3 0.1 9.0 1.5 1.7 1.5 -0.4 -2.4 -3.7 -6.3 -10.3 0.0 0.0 0.0 191.92 T0342.try38-opt1.pdb.gz 7.4 7.8 8.2 45.6 62.5 52.7 18.5 8.8 -12.7 3.8 1.3 -0.9 8.2 0.2 4.0 1.1 1.2 1.1 -3.4 -2.3 -3.6 -6.6 -10.8 0.0 0.0 0.0 191.92 T0342.try2-opt2.pdb.gz 8.2 8.0 8.4 46.1 63.7 53.1 18.6 1.3 -14.4 1.7 1.5 -0.3 12.4 0.1 7.5 0.7 0.7 0.7 0.6 -2.8 -4.1 -7.5 -12.2 0.0 0.0 0.0 192.08 T0342.try4-opt2.gromacs0 8.5 8.1 8.5 46.8 64.6 54.5 19.0 1.5 -12.2 1.5 2.2 -0.6 3.6 0.1 5.9 1.5 1.4 1.3 0.8 -2.7 -4.1 -6.3 -11.2 0.0 0.0 0.0 192.55 T0342.try45-opt2.gromacs 8.1 8.1 8.4 46.3 63.4 52.4 18.1 0.9 -8.9 1.9 2.6 -0.7 2.1 0.1 11.6 1.6 1.8 1.7 -3.4 -2.5 -3.6 -6.4 -10.9 0.0 0.0 0.0 192.58 T0342.try16-opt2.gromacs 8.2 8.2 8.0 45.6 63.6 52.5 18.2 0.9 -11.6 2.0 2.5 -0.6 3.7 0.2 11.1 1.8 2.0 1.8 -0.6 -2.6 -4.1 -7.0 -11.1 0.0 0.0 0.0 192.62 T0342.try35-opt2.pdb.gz 7.9 7.9 8.4 45.5 61.7 52.3 18.4 2.2 -12.4 3.9 1.3 -0.8 11.7 0.2 5.7 0.9 1.0 0.9 -0.4 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 193.00 chimera-35-2-2.pdb~ 7.9 7.9 8.4 45.5 61.7 52.3 18.4 2.2 -12.4 3.9 1.3 -0.8 11.7 0.2 5.7 0.9 1.0 0.9 -0.4 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 193.00 chimera-35-2.pdb~ 7.9 7.9 8.4 45.5 61.7 52.3 18.4 2.2 -12.4 3.9 1.3 -0.8 11.7 0.2 5.7 0.9 1.0 0.9 -0.4 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 193.00 T0342.try36-opt1.pdb.gz 8.0 8.0 8.5 45.4 62.0 51.7 18.0 4.3 -12.1 4.1 1.3 -0.8 13.1 0.2 4.1 1.1 1.3 1.2 -3.2 -2.3 -3.5 -6.5 -10.6 0.0 0.0 0.0 193.11 T0342.try24-opt2.repack- 8.7 8.1 8.3 46.0 62.8 50.9 17.8 -0.4 -13.9 1.9 1.7 -1.0 17.2 0.4 11.5 0.6 0.8 0.7 -4.3 -2.7 -3.9 -6.8 -10.9 0.0 -0.5 0.0 193.15 T0342.try45-opt1.pdb.gz 8.0 8.1 8.4 46.0 63.6 52.8 18.2 1.7 -11.3 4.3 1.3 -0.8 10.0 0.2 6.5 0.9 1.1 1.0 -3.3 -2.3 -3.6 -6.5 -10.9 0.0 0.0 0.0 193.18 T0342.try29-opt2.gromacs 8.5 8.1 8.3 46.8 63.4 50.8 17.8 -0.9 -10.7 2.1 3.1 -0.5 5.4 0.2 15.4 1.8 2.0 1.9 -4.1 -2.7 -3.9 -7.0 -10.9 0.0 0.0 -1.5 193.25 T0342.try36-opt2.gromacs 8.3 8.1 8.6 46.8 63.9 52.4 18.1 4.2 -10.9 1.8 2.6 -0.8 2.3 0.1 8.7 1.6 1.9 1.7 -3.2 -2.3 -3.4 -6.4 -10.7 0.0 0.0 0.0 193.25 T0342.try35-opt2.gromacs 8.4 7.9 8.5 46.4 63.1 52.5 18.4 2.2 -10.9 1.9 2.5 -0.5 2.2 0.1 9.0 1.5 1.7 1.5 -0.4 -2.4 -3.7 -6.3 -10.3 0.0 0.0 0.0 193.29 T0342.try30-opt2.gromacs 8.5 8.0 8.3 46.6 63.2 50.4 17.8 -1.0 -10.6 2.0 3.0 -0.6 5.1 0.2 16.9 1.8 2.0 1.8 -4.2 -2.8 -3.9 -7.1 -10.4 0.0 0.0 -1.5 193.49 T0342.try35-opt2.repack- 8.2 7.9 8.4 46.2 63.1 52.7 18.4 2.2 -13.2 3.9 1.3 -0.8 10.3 0.2 5.7 0.9 1.0 0.9 -0.3 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 193.57 T0342.try16-opt2.pdb.gz 8.1 8.1 8.1 45.3 62.7 52.5 18.2 0.8 -14.1 2.6 1.4 -0.7 11.0 0.2 11.2 1.4 1.6 1.4 -0.6 -2.7 -4.1 -7.3 -11.3 0.0 0.0 0.0 193.61 T0342.try21-opt1.pdb.gz 8.4 7.9 8.4 46.3 63.7 52.5 18.2 0.6 -13.7 1.5 1.5 -0.5 8.2 0.0 14.8 0.9 1.1 1.0 -3.7 -2.7 -3.9 -6.6 -10.1 0.0 0.0 0.0 193.71 T0342.try45-opt2.gromacs 8.4 8.1 8.4 46.9 64.3 52.8 18.1 1.0 -10.1 1.9 2.6 -0.7 2.1 0.1 11.6 1.6 1.8 1.7 -3.4 -2.5 -3.6 -6.4 -10.9 0.0 0.0 0.0 193.74 T0342.try4-opt2.pdb.gz 8.4 8.2 8.5 45.4 63.4 54.2 19.0 1.6 -13.6 1.8 1.3 -0.5 7.6 0.1 10.0 1.1 1.0 0.9 0.8 -2.8 -4.2 -6.7 -11.8 0.0 0.0 0.0 193.76 T0342.try29-opt2.gromacs 8.4 8.1 8.3 47.5 63.7 51.1 17.9 -0.9 -10.0 2.1 3.1 -0.5 4.3 0.2 15.4 1.8 2.0 1.9 -4.1 -2.6 -3.9 -7.0 -10.9 0.0 0.0 -1.5 194.13 T0342.try2-opt2.repack-n 8.1 8.0 8.4 47.5 65.2 53.5 18.6 1.5 -13.5 1.7 1.5 -0.3 10.1 0.1 7.5 0.7 0.7 0.7 0.6 -2.7 -4.1 -7.5 -12.2 0.0 0.0 0.0 194.17 T0342.try4-opt2.repack-n 8.4 8.2 8.5 46.7 64.8 54.3 19.0 1.5 -14.1 1.8 1.3 -0.5 6.0 0.1 10.0 1.1 1.0 0.9 0.9 -2.8 -4.2 -6.7 -11.8 0.0 0.0 0.0 194.18 T0342.try41-opt2.pdb.gz 8.2 8.1 8.3 45.5 62.3 53.2 18.6 2.2 -10.6 3.7 1.5 -0.4 7.6 0.1 6.3 1.0 1.0 1.0 0.9 -2.7 -4.0 -6.9 -10.7 0.0 0.0 0.0 194.35 T0342.try2-opt2.gromacs0 8.2 8.1 8.4 46.5 64.0 53.3 18.6 1.3 -10.2 1.3 2.3 -0.1 2.7 0.1 9.2 1.6 1.8 1.7 0.7 -2.7 -3.9 -7.1 -11.5 0.0 0.0 0.0 194.40 T0342.try30-opt2.gromacs 8.5 8.0 8.3 47.4 63.9 50.6 17.8 -0.9 -10.5 2.0 3.0 -0.6 4.0 0.2 16.9 1.8 2.0 1.8 -4.2 -2.6 -3.9 -7.1 -10.4 0.0 0.0 -1.5 194.44 T0342.try24-opt1.pdb.gz 8.7 8.1 8.4 44.4 61.5 50.4 17.8 -0.5 -12.9 2.0 1.8 -1.0 20.1 0.4 10.9 0.9 1.1 0.9 -4.3 -2.7 -3.8 -6.7 -10.6 0.0 -0.5 0.0 194.45 T0342.try16-opt2.repack- 8.2 8.1 8.1 46.0 63.8 52.7 18.3 0.9 -13.9 2.6 1.4 -0.7 9.3 0.2 11.2 1.4 1.6 1.4 -0.5 -2.6 -4.1 -7.3 -11.3 0.0 0.0 0.0 194.57 T0342.try41-opt2.gromacs 8.2 8.1 8.4 45.9 63.0 53.4 18.6 2.2 -8.5 1.9 2.4 0.0 1.1 0.1 7.1 1.6 1.7 1.6 1.0 -2.8 -3.9 -6.3 -9.8 0.0 0.0 0.0 194.95 T0342.try17-opt2.pdb.gz 8.5 7.8 8.1 47.1 64.4 53.1 18.5 -0.4 -15.0 1.9 1.4 -0.7 15.0 0.3 7.6 1.2 1.2 1.1 -0.9 -2.6 -3.9 -7.2 -11.6 0.0 0.0 0.0 194.99 T0342.try41-opt2.repack- 8.0 8.1 8.3 46.3 64.7 53.6 18.6 2.2 -11.2 3.7 1.5 -0.4 5.5 0.1 6.3 1.0 1.0 1.0 1.0 -2.6 -4.0 -6.9 -10.7 0.0 0.0 0.0 195.26 T0342.try24-opt2.gromacs 8.7 8.2 8.5 46.2 62.4 51.1 17.9 -0.5 -9.3 1.8 2.8 -0.7 5.8 0.2 14.8 1.8 2.0 1.9 -4.3 -2.9 -3.8 -6.5 -10.2 0.0 -0.5 0.0 195.30 T0342.try17-opt2.gromacs 8.5 7.9 8.1 47.2 65.0 53.2 18.5 -0.4 -11.0 1.4 2.6 -0.1 3.4 0.0 10.5 1.9 1.9 1.7 -0.8 -2.6 -3.7 -6.9 -11.0 0.0 0.0 0.0 195.46 T0342.try20-opt2.pdb.gz 8.7 8.3 8.6 47.3 64.9 53.5 18.4 -0.3 -12.0 2.6 1.4 -0.7 7.9 0.2 6.3 1.3 1.4 1.3 1.3 -2.4 -3.4 -6.9 -12.1 0.0 0.0 0.0 195.73 T0342.try17-opt2.repack- 8.6 7.8 8.1 48.3 66.3 53.4 18.6 -0.4 -14.9 1.9 1.4 -0.7 12.0 0.3 7.6 1.2 1.2 1.1 -0.8 -2.5 -3.9 -7.2 -11.6 0.0 0.0 0.0 195.97 T0342.try17-opt2.gromacs 8.6 7.9 8.1 47.8 66.0 53.4 18.5 -0.4 -11.6 1.4 2.6 -0.1 2.9 0.0 10.5 1.9 1.9 1.7 -0.8 -2.5 -3.7 -6.9 -11.0 0.0 0.0 0.0 196.31 T0342.try20-opt2.repack- 8.7 8.3 8.6 47.8 66.6 54.1 18.5 -0.2 -12.2 2.6 1.4 -0.7 6.1 0.2 6.3 1.3 1.4 1.3 1.3 -2.2 -3.4 -6.9 -12.1 0.0 0.0 0.0 196.76 T0342.try30-opt1.pdb.gz 8.4 7.9 8.2 46.4 62.9 50.5 17.7 -1.0 -15.7 2.3 2.0 -0.8 21.6 0.2 16.5 0.3 0.4 0.3 -4.2 -2.7 -4.2 -7.4 -11.4 0.0 0.0 -1.7 196.87 T0342.try34-opt2.pdb.gz 8.4 8.3 8.6 45.6 62.0 53.2 18.8 2.6 -12.4 1.9 1.2 -0.6 11.8 0.2 5.6 1.2 1.4 1.3 1.8 -2.6 -4.1 -6.6 -10.3 0.0 0.0 0.0 197.04 T0342.try25-opt1.pdb.gz 8.6 8.1 8.5 46.0 63.9 52.6 18.5 -0.3 -14.2 1.9 2.1 -0.7 16.9 0.2 10.9 0.7 0.7 0.6 -4.0 -2.7 -4.0 -6.3 -10.2 0.0 -0.5 0.0 197.26 T0342.try5-opt2.gromacs0 8.0 8.0 8.2 46.4 63.0 52.8 18.3 0.8 -10.7 2.2 2.6 -0.2 2.1 0.0 15.4 1.5 1.7 1.5 0.0 -2.6 -3.9 -6.6 -11.2 0.0 0.0 0.0 197.35 T0342.try41-opt2.gromacs 8.2 8.1 8.4 46.3 64.6 53.6 18.6 2.2 -9.9 1.9 2.4 0.0 2.2 0.1 7.1 1.6 1.7 1.6 1.0 -2.5 -3.9 -6.3 -9.8 0.0 0.0 0.0 197.38 T0342.try34-opt2.gromacs 8.4 8.3 8.6 46.1 62.7 53.4 18.8 2.6 -10.2 1.5 2.5 -0.5 3.1 0.2 7.9 1.6 1.8 1.7 1.9 -2.7 -4.0 -6.2 -9.8 0.0 0.0 0.0 197.42 T0342.try20-opt2.gromacs 8.6 8.3 8.5 47.8 65.1 53.7 18.4 -0.3 -10.1 1.7 2.5 -0.7 1.8 0.0 7.9 2.0 2.1 2.0 1.3 -2.3 -3.2 -6.4 -11.2 0.0 0.0 0.0 197.51 T0342.try3-opt2.gromacs0 7.5 7.7 8.1 46.9 63.8 53.7 18.6 0.7 -10.0 1.9 2.6 0.1 2.5 0.1 10.7 2.0 2.1 1.9 1.5 -2.6 -3.9 -6.8 -11.1 0.0 0.0 0.0 197.95 T0342.try6-opt2.pdb.gz 8.3 8.0 8.2 47.7 64.5 52.8 18.2 0.0 -12.4 2.4 1.4 -0.7 9.7 0.1 6.7 1.4 1.4 1.3 3.0 -2.4 -3.6 -6.7 -11.0 0.0 0.0 0.0 198.33 T0342.try34-opt2.gromacs 8.3 8.3 8.6 47.1 63.3 53.9 18.8 2.6 -11.4 1.5 2.5 -0.5 3.3 0.2 7.9 1.6 1.8 1.7 1.8 -2.7 -4.0 -6.2 -9.8 0.0 0.0 0.0 198.61 T0342.try6-opt2.repack-n 8.2 8.0 8.2 48.4 65.6 52.7 18.2 0.2 -12.5 2.4 1.4 -0.7 8.2 0.1 6.7 1.4 1.4 1.3 3.1 -2.3 -3.6 -6.7 -11.0 0.0 0.0 0.0 198.69 T0342.try5-opt2.pdb.gz 8.0 8.0 8.4 45.9 62.6 52.6 18.3 0.8 -14.2 1.0 1.8 -0.3 9.3 0.1 20.2 0.8 0.8 0.8 0.0 -2.7 -4.1 -7.2 -12.0 0.0 0.0 0.0 198.94 T0342.try20-opt2.gromacs 8.6 8.3 8.5 48.1 66.0 53.9 18.5 -0.2 -10.8 1.7 2.5 -0.7 2.5 0.0 7.9 2.0 2.1 2.0 1.3 -2.2 -3.2 -6.4 -11.2 0.0 0.0 0.0 199.14 T0342.try5-opt2.gromacs0 8.3 8.0 8.2 47.0 63.5 53.0 18.4 0.8 -11.1 2.2 2.6 -0.2 2.3 0.0 15.4 1.5 1.7 1.5 0.0 -2.4 -3.9 -6.6 -11.2 0.0 0.0 0.0 199.16 T0342.try28-opt1.pdb.gz 8.3 7.9 8.2 46.1 65.5 54.0 18.8 2.3 -14.5 2.1 2.0 -0.9 12.0 0.1 12.9 0.5 0.6 0.5 -2.6 -2.8 -4.0 -6.4 -10.8 0.0 -0.4 0.0 199.18 T0342.try29-opt2.repack- 8.2 7.9 8.2 47.2 64.2 51.0 17.8 -0.9 -14.1 2.3 2.2 -0.8 15.4 0.2 21.0 0.2 0.3 0.2 -4.1 -2.7 -4.2 -7.3 -11.4 0.0 0.0 -1.7 199.20 T0342.try18-opt2.pdb.gz 8.5 8.1 8.4 46.9 63.9 53.4 18.8 1.1 -13.0 2.1 1.5 -0.4 9.3 0.1 9.0 1.2 1.2 1.1 2.7 -2.5 -3.9 -6.8 -11.4 0.0 0.0 0.0 199.28 T0342.try34-opt2.repack- 8.2 8.3 8.6 48.1 64.6 54.0 18.8 2.8 -13.7 1.9 1.2 -0.6 9.5 0.2 5.6 1.2 1.4 1.3 1.8 -2.7 -4.1 -6.6 -10.3 0.0 0.0 0.0 199.49 T0342.try3-opt2.pdb.gz 7.5 7.7 8.1 46.2 63.4 53.5 18.6 0.7 -13.3 3.5 1.5 -0.3 8.9 0.2 14.7 0.9 0.9 0.9 1.4 -2.6 -3.9 -7.1 -11.7 0.0 0.0 0.0 199.70 T0342.try5-opt2.repack-n 8.1 8.0 8.4 46.2 62.9 53.0 18.3 0.8 -14.0 1.0 1.8 -0.3 8.7 0.1 20.2 0.8 0.8 0.8 0.0 -2.5 -4.1 -7.2 -12.0 0.0 0.0 0.0 199.71 T0342.try33-opt2.gromacs 8.3 8.2 8.5 45.5 63.0 53.3 18.6 0.3 -8.9 1.6 2.6 -0.1 3.6 0.1 10.7 1.7 1.9 1.8 1.2 -2.4 -3.7 -6.0 -9.9 0.0 0.0 0.0 199.93 T0342.try33-opt2.pdb.gz 8.3 8.2 8.4 45.4 62.7 53.2 18.6 0.3 -11.2 2.0 1.4 -0.4 12.9 0.1 7.9 1.4 1.6 1.5 1.3 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 200.13 T0342.try29-opt2.pdb.gz 8.3 7.9 8.2 46.4 63.1 50.8 17.8 -0.9 -15.8 2.3 2.2 -0.8 20.2 0.2 21.0 0.2 0.3 0.2 -4.1 -2.7 -4.2 -7.3 -11.4 0.0 0.0 -1.7 200.15 T0342.try19-opt2.pdb.gz 8.4 7.8 8.3 46.9 64.4 52.8 18.4 -0.3 -13.0 1.7 1.6 -0.5 7.4 0.1 15.2 1.2 1.4 1.3 0.0 -2.5 -3.8 -6.5 -10.0 0.0 0.0 0.0 200.41 T0342.try33-opt2.gromacs 8.2 8.2 8.5 45.7 63.6 53.4 18.6 0.3 -9.5 1.6 2.6 -0.1 4.0 0.1 10.7 1.7 1.9 1.8 1.2 -2.5 -3.7 -6.0 -9.9 0.0 0.0 0.0 200.55 T0342.try19-opt2.repack- 8.5 7.8 8.3 47.5 65.4 53.3 18.4 -0.3 -13.6 1.7 1.6 -0.5 6.2 0.1 15.2 1.2 1.4 1.3 -0.0 -2.6 -3.8 -6.5 -10.0 0.0 0.0 0.0 200.68 T0342.try33-opt2.repack- 8.4 8.2 8.4 46.6 64.1 53.7 18.6 0.3 -12.1 2.0 1.4 -0.4 12.0 0.1 7.9 1.4 1.6 1.5 1.4 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 201.61 T0342.try3-opt2.repack-n 7.9 7.7 8.1 46.8 65.0 54.1 18.7 0.8 -13.1 3.5 1.5 -0.3 7.3 0.2 14.7 0.9 0.9 0.9 1.6 -2.5 -3.9 -7.1 -11.7 0.0 0.0 0.0 201.75 T0342.try18-opt2.repack- 8.7 8.1 8.4 47.9 65.1 54.4 18.8 1.0 -13.2 2.1 1.5 -0.4 9.2 0.1 9.0 1.2 1.2 1.1 2.7 -2.6 -3.9 -6.8 -11.4 0.0 0.0 0.0 202.23 T0342.try18-opt2.gromacs 8.4 8.2 8.4 47.4 64.2 53.5 18.8 1.1 -9.4 2.4 2.5 -0.0 2.3 0.0 10.5 1.9 1.9 1.8 2.7 -2.5 -3.9 -6.5 -11.1 0.0 0.0 0.0 202.75 T0342.try18-opt2.gromacs 8.7 8.2 8.4 48.1 65.2 54.0 18.9 1.1 -10.3 2.4 2.5 -0.0 2.6 0.0 10.5 1.9 1.9 1.8 2.7 -2.6 -3.9 -6.5 -11.1 0.0 0.0 0.0 204.70 T0342.try19-opt2.gromacs 8.4 7.9 8.4 47.1 64.9 52.8 18.3 -0.3 -10.1 2.9 2.7 -0.7 2.3 0.1 17.3 1.8 2.0 1.9 0.0 -2.6 -3.7 -6.1 -9.8 0.0 0.0 0.0 205.57 T0342.try15-opt2.repack- 8.4 8.0 8.1 46.0 63.5 53.1 18.4 1.1 -14.3 1.8 1.5 -0.3 14.7 0.3 18.2 0.8 0.9 0.8 -2.2 -2.4 -3.6 -6.5 -10.6 0.0 0.0 0.0 205.84 T0342.try6-opt2.gromacs0 8.3 8.1 8.2 47.8 65.0 52.8 18.2 0.0 -9.7 2.6 2.5 -0.8 3.9 0.1 12.2 2.0 2.0 1.9 2.9 -2.5 -3.5 -6.2 -9.9 0.0 0.0 0.0 206.05 T0342.try11-opt2.gromacs 8.4 8.0 8.2 47.0 61.9 51.2 17.9 1.9 -9.4 3.8 2.7 -0.7 4.5 0.1 20.2 1.4 1.5 1.4 2.3 -2.9 -3.8 -7.1 -12.3 0.0 -0.1 0.0 206.17 T0342.try42-opt1-scwrl.p 8.7 8.0 8.2 47.4 65.2 51.9 18.2 0.1 -17.2 1.5 1.4 -0.6 29.7 0.1 10.8 0.6 0.7 0.6 -4.0 -2.7 -4.1 -7.1 -10.6 0.0 -0.0 -0.4 206.27 T0342.try19-opt2.gromacs 8.6 7.9 8.4 47.3 65.4 53.2 18.4 -0.3 -11.0 2.9 2.7 -0.7 2.6 0.1 17.3 1.8 2.0 1.9 -0.1 -2.6 -3.7 -6.1 -9.8 0.0 0.0 0.0 206.27 T0342.try6-opt2.gromacs0 8.3 8.1 8.2 48.4 66.0 52.9 18.3 0.1 -10.7 2.6 2.5 -0.8 3.7 0.1 12.2 2.0 2.0 1.9 2.9 -2.4 -3.5 -6.2 -9.9 0.0 0.0 0.0 206.73 T0342.try11-opt2.gromacs 8.2 8.0 8.2 47.2 63.0 51.5 18.0 1.9 -9.6 3.8 2.7 -0.7 3.7 0.1 20.2 1.4 1.5 1.4 2.2 -2.6 -3.8 -7.1 -12.3 0.0 -0.1 0.0 206.86 T0342.try44-opt1-scwrl.p 8.6 7.8 8.1 47.6 64.5 51.6 18.0 -0.5 -16.3 2.5 1.8 -0.9 32.6 0.1 11.9 0.5 0.6 0.5 -4.2 -2.7 -4.2 -7.6 -11.6 0.0 0.0 -1.2 207.51 T0342.try15-opt2.pdb.gz 8.2 8.0 8.1 45.6 62.6 52.9 18.4 1.0 -14.8 1.8 1.5 -0.3 19.3 0.3 18.2 0.8 0.9 0.8 -2.2 -2.4 -3.6 -6.5 -10.6 0.0 0.0 0.0 208.04 T0342.try35-opt1.pdb.gz 8.1 8.0 8.4 46.8 63.2 52.8 18.5 2.5 -12.4 2.9 1.5 -0.6 21.2 0.3 5.6 1.1 1.2 1.1 -0.1 -2.4 -3.6 -6.0 -10.0 0.0 0.0 0.0 208.09 T0342.try46-opt1-scwrl.p 8.6 7.8 8.2 47.9 64.3 51.7 17.9 -0.6 -16.6 2.5 1.9 -0.9 33.0 0.1 13.1 0.4 0.5 0.4 -4.2 -2.7 -4.2 -7.7 -11.5 0.0 0.0 -1.2 208.64 T0342.try41-opt1.pdb.gz 8.2 8.0 8.3 46.7 64.4 54.0 18.8 2.9 -8.4 3.3 1.5 -0.1 11.7 0.1 6.4 1.2 1.2 1.1 1.0 -2.5 -3.7 -6.1 -9.2 0.0 0.0 0.0 209.03 T0342.try2-opt1.pdb.gz 8.5 8.1 8.5 47.2 65.1 53.9 18.7 1.5 -12.8 1.4 1.6 -0.3 15.0 0.1 12.5 1.1 1.3 1.3 0.9 -2.7 -3.9 -6.8 -10.7 0.0 0.0 0.0 209.52 T0342.try26-opt1-scwrl.p 8.8 8.2 8.6 48.3 65.5 53.2 18.3 0.2 -16.4 2.1 2.0 -0.7 29.7 0.1 11.2 0.6 0.7 0.6 -4.2 -2.8 -4.3 -7.0 -11.2 0.0 -0.1 -0.3 210.65 T0342.try4-opt1.pdb.gz 8.6 8.1 8.5 47.0 65.0 54.3 19.1 1.7 -12.9 2.0 1.4 -0.5 16.6 0.2 10.5 1.3 1.2 1.1 1.5 -2.6 -4.1 -6.3 -10.9 0.0 0.0 0.0 210.76 T0342.try32-opt1-scwrl.p 8.6 8.0 8.2 47.4 65.3 52.1 18.2 0.1 -17.2 1.5 1.4 -0.6 32.3 0.1 12.3 0.6 0.7 0.6 -4.0 -2.7 -4.1 -7.0 -10.5 0.0 -0.0 -0.4 210.86 T0342.try11-opt2.repack- 8.4 8.0 8.3 47.1 62.3 51.5 17.9 1.9 -13.5 1.8 1.8 -1.0 14.4 0.2 25.2 0.6 0.6 0.5 2.2 -2.7 -4.0 -7.5 -12.7 0.0 -0.2 0.0 211.13 T0342.try16-opt1.pdb.gz 8.0 8.1 8.1 46.4 64.8 52.9 18.3 0.9 -12.8 2.7 1.6 -0.7 18.4 0.2 13.8 1.5 1.6 1.4 -0.4 -2.6 -4.0 -6.9 -9.9 0.0 0.0 0.0 211.41 T0342.try20-opt1.pdb.gz 8.7 8.3 8.5 48.0 65.8 54.2 18.6 -0.1 -11.7 1.9 1.4 -0.2 14.4 0.1 7.7 1.7 1.8 1.7 1.5 -2.1 -3.1 -6.0 -9.5 0.0 0.0 0.0 211.60 T0342.try40-opt1-scwrl.p 8.6 7.7 8.3 47.2 66.6 53.6 18.3 0.0 -15.2 3.0 1.3 -0.8 33.2 0.1 4.2 0.9 1.0 0.8 -2.6 -2.3 -3.8 -6.7 -11.0 0.0 0.0 0.0 212.39 T0342.try15-opt2.gromacs 8.5 8.0 8.1 46.3 63.5 53.2 18.4 1.1 -10.5 2.9 2.9 -0.5 4.4 0.3 25.2 1.7 1.8 1.7 -2.3 -2.4 -3.5 -6.0 -10.1 0.0 0.0 0.0 212.51 T0342.try34-opt1.pdb.gz 8.6 8.2 8.6 46.4 63.2 53.5 18.8 2.6 -11.5 1.8 1.3 -0.5 22.4 0.2 5.2 1.2 1.4 1.3 1.8 -2.5 -4.1 -6.3 -9.3 0.0 0.0 0.0 212.53 T0342.try6-opt1.pdb.gz 8.1 8.0 8.1 48.7 66.7 53.7 18.4 0.4 -10.7 2.4 1.5 -0.6 16.4 0.1 5.7 1.6 1.6 1.5 3.6 -2.3 -3.6 -6.4 -10.1 0.0 0.0 0.0 212.84 T0342.try15-opt2.gromacs 8.3 8.0 8.1 46.5 62.7 52.9 18.4 1.0 -10.2 2.9 2.9 -0.5 5.5 0.3 25.2 1.7 1.8 1.7 -2.3 -2.4 -3.5 -6.0 -10.1 0.0 0.0 0.0 212.84 T0342.try33-opt1.pdb.gz 8.4 8.3 8.4 46.4 64.6 53.9 18.8 0.5 -10.8 2.0 1.4 -0.2 19.9 0.1 8.3 1.5 1.7 1.6 1.4 -2.3 -3.7 -6.3 -10.2 0.0 0.0 0.0 213.59 T0342.try9-opt1-scwrl.pd 8.8 8.0 8.2 47.9 65.1 53.9 18.8 0.6 -16.1 1.8 1.8 -1.0 31.6 0.0 5.4 1.0 0.9 0.8 1.9 -2.7 -4.1 -7.0 -12.0 0.0 0.0 0.0 213.60 T0342.try12-opt2.gromacs 8.3 8.2 8.3 46.3 62.8 52.0 18.1 -0.8 -9.2 2.9 2.9 -0.2 9.1 0.3 22.8 1.8 1.9 1.7 0.5 -2.6 -3.5 -6.6 -10.7 0.0 0.0 0.0 214.17 T0342.try29-opt1.pdb.gz 8.5 7.9 8.2 47.0 64.5 51.5 17.8 -0.9 -15.5 2.4 2.4 -0.9 32.1 0.3 16.7 0.6 0.6 0.5 -4.1 -2.6 -4.0 -7.2 -11.3 0.0 -0.2 -0.3 214.25 T0342.try11-opt2.pdb.gz 8.5 8.0 8.3 46.7 61.3 51.0 17.9 1.9 -14.2 1.8 1.8 -1.0 21.4 0.2 25.2 0.6 0.6 0.5 2.1 -2.9 -4.0 -7.5 -12.7 0.0 -0.2 0.0 215.36 T0342.try1-opt2.repack-n 8.3 7.8 8.1 46.8 62.0 52.1 18.2 0.1 -14.6 1.7 1.8 -0.5 13.6 0.1 34.2 0.7 0.8 0.7 -2.0 -2.7 -4.0 -7.3 -9.9 0.0 -0.5 0.0 215.45 T0342.try47-opt1-scwrl.p 8.5 7.9 8.4 47.3 66.3 53.5 18.5 1.6 -15.3 3.8 1.2 -0.8 34.8 0.2 3.8 1.1 1.2 1.1 -3.8 -2.3 -3.7 -6.6 -11.1 0.0 0.0 0.0 215.69 T0342.try1-opt2.pdb.gz 8.3 7.8 8.1 45.8 60.9 51.6 18.1 -0.1 -14.9 1.7 1.8 -0.5 17.4 0.1 34.2 0.7 0.8 0.7 -2.0 -2.7 -4.0 -7.3 -9.9 0.0 -0.5 0.0 216.12 T0342.try39-opt1-scwrl.p 8.5 7.7 8.3 47.5 66.3 53.7 18.5 0.3 -14.8 3.8 1.3 -0.9 34.6 0.1 4.1 1.0 1.0 0.9 -2.6 -2.3 -3.7 -6.4 -10.7 0.0 0.0 0.0 216.36 T0342.try12-opt2.gromacs 8.4 8.2 8.3 47.6 63.7 52.3 18.1 -0.6 -9.5 2.9 2.9 -0.2 9.2 0.3 22.8 1.8 1.9 1.7 0.5 -2.5 -3.5 -6.6 -10.7 0.0 0.0 0.0 216.75 T0342.try18-opt1.pdb.gz 8.5 8.1 8.4 47.8 65.3 54.2 18.9 1.5 -11.3 2.2 1.6 -0.1 15.6 0.1 10.7 1.5 1.5 1.4 3.0 -2.4 -3.7 -6.3 -9.5 0.0 0.0 0.0 216.92 T0342.try5-opt1.pdb.gz 8.1 8.0 8.3 47.1 64.2 53.4 18.6 1.4 -13.5 1.2 1.7 -0.2 16.8 0.2 20.8 1.3 1.4 1.3 0.3 -2.4 -3.7 -6.5 -10.3 0.0 0.0 0.0 217.42 T0342.try7-opt1-scwrl.pd 8.7 8.0 8.3 48.1 65.9 54.9 19.0 1.0 -15.9 1.7 1.9 -0.9 31.0 0.1 6.5 1.0 0.9 0.8 1.5 -2.5 -4.0 -6.6 -11.3 0.0 0.0 0.0 218.04 T0342.try37-opt1-scwrl.p 8.2 7.8 8.1 47.5 65.4 53.5 18.7 1.5 -15.2 4.0 1.3 -0.9 36.8 0.2 4.5 0.9 1.0 0.9 -2.7 -2.3 -3.7 -6.5 -10.8 0.0 0.0 0.0 218.10 T0342.try23-opt1-scwrl.p 8.8 8.0 8.3 47.4 65.4 52.4 18.2 0.6 -15.8 2.4 2.0 -0.8 38.9 0.1 8.9 1.0 1.2 1.1 -4.2 -2.7 -4.1 -6.9 -10.8 0.0 -0.2 -0.3 219.00 T0342.try36-opt1-scwrl.p 8.4 8.0 8.5 47.8 65.6 52.2 18.1 4.3 -15.1 4.1 1.3 -0.8 35.2 0.2 4.1 1.1 1.3 1.2 -3.3 -2.3 -3.5 -6.5 -10.6 0.0 0.0 0.0 219.09 T0342.try27-opt1-scwrl.p 8.5 7.9 8.2 47.2 66.7 53.2 18.6 3.2 -16.6 2.2 1.9 -0.9 36.3 0.1 9.3 0.7 0.8 0.7 -4.4 -2.7 -4.2 -6.8 -10.4 0.0 -0.2 -0.3 219.31 T0342.try12-opt2.repack- 8.5 8.2 8.3 47.3 63.7 52.6 18.2 -0.7 -12.9 2.3 1.5 -0.4 28.5 0.4 13.8 1.2 1.2 1.1 0.7 -2.4 -3.7 -6.8 -11.0 0.0 0.0 0.0 219.35 T0342.try28-opt1-scwrl.p 8.4 7.9 8.2 47.9 67.1 54.6 19.0 2.2 -17.0 2.1 2.0 -0.9 30.2 0.1 12.9 0.5 0.6 0.5 -2.7 -2.6 -4.0 -6.4 -10.8 0.0 -0.1 0.0 219.58 T0342.try21-opt1-scwrl.p 8.8 7.9 8.4 48.0 65.4 52.4 18.2 0.6 -16.1 1.5 1.5 -0.5 33.2 0.0 14.8 0.9 1.1 1.0 -3.8 -2.6 -3.9 -6.6 -10.1 0.0 -0.3 -0.0 219.58 T0342.try19-opt1.pdb.gz 8.6 7.8 8.3 47.7 66.1 53.9 18.5 0.2 -11.5 1.2 1.7 0.1 16.0 0.1 17.2 1.5 1.7 1.6 0.2 -2.3 -3.5 -6.1 -9.1 0.0 0.0 0.0 219.80 T0342.try17-opt1.pdb.gz 8.7 7.9 8.1 48.0 66.0 53.8 18.7 -0.1 -14.4 1.7 1.7 -0.7 21.1 0.1 18.8 1.3 1.2 1.1 -0.6 -2.5 -3.7 -5.9 -9.4 0.0 0.0 0.0 220.87 T0342.try22-opt1-scwrl.p 8.7 8.0 8.3 47.8 65.9 52.3 18.2 0.2 -17.1 1.5 1.5 -0.5 39.6 0.1 13.7 0.6 0.7 0.6 -3.9 -2.7 -4.0 -7.1 -10.5 0.0 0.0 -0.4 221.24 T0342.try3-opt1.pdb.gz 7.6 7.7 8.1 47.2 64.9 53.9 18.7 0.7 -12.4 3.4 1.6 -0.1 19.3 0.2 18.8 1.3 1.4 1.3 1.4 -2.3 -3.7 -6.5 -10.8 0.0 0.0 0.0 221.67 T0342.try8-opt1-scwrl.pd 8.6 8.1 8.4 48.0 66.3 55.2 19.0 1.3 -16.1 1.7 1.8 -0.7 34.9 0.1 6.5 1.0 0.9 0.8 0.8 -2.7 -4.1 -6.6 -11.5 0.0 0.0 0.0 221.74 T0342.try12-opt2.pdb.gz 8.3 8.2 8.3 46.0 62.1 51.8 18.1 -0.8 -13.5 2.3 1.5 -0.4 35.8 0.4 13.8 1.2 1.2 1.1 0.6 -2.6 -3.7 -6.8 -11.0 0.0 0.0 0.0 221.76 T0342.try43-opt1-scwrl.p 8.6 7.9 8.4 47.5 65.7 53.3 18.5 -0.3 -15.2 3.9 1.3 -0.8 42.2 0.2 4.2 1.0 1.1 1.0 -2.7 -2.3 -3.7 -6.7 -11.0 0.0 0.0 0.0 222.20 T0342.try35-opt1-scwrl.p 8.3 8.0 8.4 47.2 65.1 53.1 18.6 2.5 -14.6 2.9 1.5 -0.6 34.9 0.3 5.6 1.1 1.2 1.1 -0.1 -2.3 -3.6 -6.0 -10.0 0.0 0.0 0.0 222.42 T0342.try1-opt2.gromacs0 8.3 7.9 8.0 46.4 61.4 51.7 18.1 -0.1 -8.7 5.0 3.2 -0.6 9.4 0.3 31.5 1.7 1.8 1.7 -2.0 -2.7 -3.7 -6.3 -9.5 0.0 -0.5 0.0 222.42 T0342.try38-opt1-scwrl.p 7.9 7.8 8.2 47.9 65.6 53.2 18.6 8.8 -15.6 3.8 1.3 -0.9 35.2 0.2 4.0 1.1 1.2 1.1 -3.4 -2.3 -3.6 -6.6 -10.8 0.0 0.0 0.0 222.49 chimera-22-shifted.pdb.g 8.8 8.2 8.5 46.9 62.8 50.7 17.7 0.5 -11.2 1.7 2.5 -0.7 33.9 0.2 17.4 1.4 1.6 1.4 -4.2 -2.6 -4.0 -6.4 -10.6 0.0 -0.5 0.0 223.76 T0342.try45-opt1-scwrl.p 8.5 8.1 8.4 47.7 66.5 53.4 18.4 1.5 -14.9 4.3 1.3 -0.8 39.8 0.2 6.5 0.9 1.1 1.0 -3.4 -2.4 -3.6 -6.5 -10.9 0.0 0.0 0.0 225.04 try24-shifted4.gromacs0. 8.6 8.3 8.4 46.6 64.9 51.5 17.7 -0.5 -5.5 2.0 3.3 -0.6 11.2 0.2 29.1 1.8 2.0 1.8 -4.1 -2.6 -3.4 -5.7 -9.2 0.0 -0.5 0.0 225.49 T0342.try31-opt1-scwrl.p 8.6 7.9 8.1 47.6 64.6 51.2 17.9 -0.9 -16.8 2.3 2.0 -0.9 50.3 0.2 14.7 0.4 0.5 0.4 -4.2 -2.7 -4.2 -7.6 -11.6 0.0 0.0 -1.6 226.07 T0342.try15-opt1.pdb.gz 8.1 7.9 8.1 46.1 63.5 53.4 18.7 2.5 -12.9 2.5 1.4 -0.3 29.6 0.4 15.6 1.3 1.4 1.3 -1.9 -2.3 -3.6 -5.8 -8.8 0.0 0.0 0.0 226.09 T0342.try25-opt1-scwrl.p 8.5 8.1 8.5 47.3 65.9 53.1 18.5 -0.4 -16.4 1.9 2.1 -0.7 44.4 0.2 10.9 0.7 0.7 0.6 -4.1 -2.5 -4.0 -6.3 -10.2 0.0 0.0 -0.6 226.27 T0342.try2-opt1-scwrl.pd 8.5 8.1 8.5 47.5 67.1 53.8 18.7 1.6 -14.1 1.4 1.6 -0.3 30.7 0.1 12.5 1.1 1.3 1.3 0.9 -2.7 -3.9 -6.8 -10.7 0.0 0.0 0.0 226.27 T0342.try16-opt1-scwrl.p 8.2 8.1 8.1 47.4 66.9 53.2 18.3 1.0 -15.6 2.7 1.6 -0.7 32.7 0.2 13.8 1.5 1.6 1.4 -0.4 -2.5 -4.0 -6.9 -9.9 0.0 0.0 0.0 226.95 T0342.try41-opt1-scwrl.p 8.2 8.0 8.3 47.9 66.6 54.2 18.8 2.8 -13.0 3.3 1.5 -0.1 31.6 0.1 6.4 1.2 1.2 1.1 0.9 -2.3 -3.7 -6.1 -9.2 0.0 0.0 0.0 227.95 T0342.try30-opt1-scwrl.p 8.6 7.9 8.2 47.4 63.8 51.0 17.8 -0.9 -16.5 2.3 2.0 -0.8 50.7 0.2 16.5 0.3 0.4 0.3 -4.2 -2.7 -4.2 -7.4 -11.4 0.0 0.0 -1.6 228.00 T0342.try24-opt1-scwrl.p 8.7 8.1 8.4 47.5 64.1 51.5 17.9 -0.6 -15.3 2.0 1.8 -1.0 49.5 0.4 10.9 0.9 1.1 0.9 -4.4 -2.4 -3.8 -6.7 -10.6 0.0 0.0 -0.6 228.08 T0342.try34-opt1-scwrl.p 8.5 8.2 8.6 47.8 66.8 54.2 18.8 2.7 -14.6 1.8 1.3 -0.5 36.2 0.2 5.2 1.2 1.4 1.3 1.8 -2.4 -4.1 -6.3 -9.3 0.0 0.0 0.0 228.92 T0342.try1-opt1.pdb.gz 8.4 7.9 8.1 46.5 62.2 52.1 18.2 0.1 -13.1 1.8 1.8 -0.3 25.8 0.1 31.5 1.2 1.2 1.1 -1.7 -2.6 -3.8 -7.0 -9.6 0.0 -0.5 0.0 229.36 try24-shifted4.gromacs0. 8.6 8.3 8.4 46.3 64.4 51.5 17.6 -0.7 -4.6 2.0 3.3 -0.6 15.8 0.2 29.1 1.8 2.0 1.8 -4.0 -2.7 -3.4 -5.7 -9.2 0.0 -0.5 0.0 229.98 T0342.try6-opt1-scwrl.pd 8.3 8.0 8.1 48.8 69.5 53.9 18.4 0.4 -13.8 2.4 1.5 -0.6 33.4 0.1 5.7 1.6 1.6 1.5 3.7 -2.3 -3.6 -6.4 -10.1 0.0 0.0 0.0 230.17 T0342.try11-opt1.pdb.gz 8.5 8.0 8.4 47.4 63.4 52.1 18.4 2.5 -12.7 1.6 1.7 -0.6 28.8 0.1 22.9 1.2 1.1 1.0 2.3 -2.8 -4.0 -7.1 -11.1 0.0 -0.2 0.0 231.15 T0342.try4-opt1-scwrl.pd 8.5 8.1 8.5 48.3 67.7 54.8 19.1 1.6 -15.7 2.0 1.4 -0.5 36.8 0.2 10.5 1.3 1.2 1.1 1.5 -2.5 -4.1 -6.3 -10.9 0.0 0.0 0.0 232.66 T0342.try29-opt1-scwrl.p 8.6 7.9 8.2 48.6 66.1 52.0 17.9 -0.9 -16.3 2.4 2.4 -0.9 47.6 0.3 16.7 0.6 0.6 0.5 -4.1 -2.6 -4.0 -7.2 -11.3 0.0 -0.2 -0.3 232.68 T0342.try33-opt1-scwrl.p 8.4 8.3 8.4 47.0 67.5 54.3 18.8 0.6 -13.9 2.0 1.4 -0.2 41.7 0.1 8.3 1.5 1.7 1.6 1.4 -2.2 -3.7 -6.3 -10.2 0.0 0.0 0.0 236.30 T0342.try18-opt1-scwrl.p 8.5 8.1 8.4 48.7 67.4 54.9 19.0 1.5 -13.7 2.2 1.6 -0.1 34.0 0.1 10.7 1.5 1.5 1.4 3.0 -2.3 -3.7 -6.3 -9.5 0.0 0.0 0.0 237.04 T0342.try5-opt1-scwrl.pd 8.1 8.0 8.3 48.3 65.4 53.7 18.6 1.5 -15.0 1.2 1.7 -0.2 36.9 0.2 20.8 1.3 1.4 1.3 0.3 -2.4 -3.7 -6.5 -10.3 0.0 0.0 0.0 238.73 T0342.try20-opt1-scwrl.p 8.8 8.3 8.5 49.2 68.5 54.9 18.6 -0.0 -14.7 1.9 1.4 -0.2 41.3 0.1 7.7 1.7 1.8 1.7 1.4 -2.0 -3.1 -6.0 -9.5 0.0 0.0 0.0 240.29 T0342.try17-opt1-scwrl.p 9.0 7.9 8.1 48.1 68.9 54.4 18.8 -0.0 -16.5 1.7 1.7 -0.7 39.1 0.1 18.8 1.3 1.2 1.1 -0.6 -2.4 -3.7 -5.9 -9.4 0.0 0.0 0.0 240.97 T0342.try12-opt1.pdb.gz 8.3 8.2 8.4 47.0 64.0 53.8 18.5 -0.3 -13.2 2.5 1.5 -0.4 44.2 0.3 16.6 1.5 1.6 1.5 0.1 -2.5 -3.6 -6.3 -10.2 0.0 0.0 0.0 241.53 chimera-23-shifted4-2.pd 8.5 8.2 8.4 47.1 62.9 51.6 17.8 1.0 -13.5 2.5 1.9 -0.8 62.0 0.8 10.5 1.1 1.2 1.1 -4.8 -2.6 -3.8 -6.9 -11.0 0.0 -0.5 0.0 242.49 T0342.try3-opt1-scwrl.pd 8.0 7.7 8.1 48.4 67.5 54.2 18.8 0.6 -14.5 3.4 1.6 -0.1 37.9 0.2 18.8 1.3 1.4 1.3 1.4 -2.3 -3.7 -6.5 -10.8 0.0 0.0 0.0 242.71 T0342.try15-opt1-scwrl.p 8.2 7.9 8.1 47.2 65.4 54.0 18.7 2.6 -14.8 2.5 1.4 -0.3 46.9 0.4 15.6 1.3 1.4 1.3 -1.9 -2.2 -3.6 -5.8 -8.8 0.0 0.0 0.0 245.50 chimera-19-1.pdb.gz 8.4 8.0 8.5 49.8 65.9 54.7 18.0 0.2 -13.4 1.7 1.5 -0.5 51.6 0.3 16.6 1.0 1.3 1.1 -4.6 -2.6 -3.9 -6.6 -10.0 0.0 0.0 0.0 247.01 T0342.try1-opt1-scwrl.pd 8.5 7.9 8.1 46.9 64.4 52.7 18.2 0.1 -14.9 1.8 1.8 -0.3 46.9 0.1 31.5 1.2 1.2 1.1 -1.8 -2.5 -3.8 -7.0 -9.6 0.0 -0.5 0.0 251.96 T0342.try19-opt1-scwrl.p 8.9 7.8 8.3 48.5 67.9 54.2 18.6 0.2 -14.6 1.2 1.7 0.1 48.4 0.1 17.2 1.5 1.7 1.6 0.1 -2.2 -3.5 -6.1 -9.1 0.0 -0.5 0.0 252.07 T0342.try11-opt1-scwrl.p 8.6 8.0 8.4 48.1 65.1 52.4 18.4 2.5 -14.3 1.6 1.7 -0.6 49.2 0.1 22.9 1.2 1.1 1.0 2.3 -2.7 -4.0 -7.1 -11.1 0.0 -0.2 0.0 252.57 try24-shifted4.pdb.gz 8.6 8.3 8.4 46.7 65.1 51.6 17.6 -0.7 -12.7 1.9 1.7 -0.7 77.5 0.3 11.3 0.7 0.9 0.7 -4.2 -2.6 -3.8 -6.8 -10.5 0.0 -0.5 0.0 258.74 T0342.try12-opt1-scwrl.p 8.5 8.2 8.4 47.2 66.4 54.7 18.6 -0.1 -14.8 2.5 1.5 -0.4 60.0 0.3 16.6 1.5 1.6 1.5 0.1 -2.3 -3.6 -6.3 -10.2 0.0 0.0 0.0 260.01 chimera-22-2.pdb.gz 8.6 8.2 8.5 50.9 69.1 56.3 17.9 -0.1 -12.0 1.8 2.7 -0.6 57.8 0.4 15.1 1.7 2.0 1.8 -4.4 -2.6 -3.7 -6.8 -10.6 0.0 -0.5 0.0 261.40 T0342.try10-opt2.gromacs 8.4 8.9 9.0 52.4 74.6 61.9 20.9 6.6 -12.1 2.3 2.4 -1.2 2.6 0.1 9.1 2.5 2.5 2.5 38.1 -1.6 -2.1 -0.1 0.0 0.0 0.0 0.0 287.59 T0342.try10-opt2.gromacs 8.5 8.9 9.0 52.4 75.6 62.2 21.0 6.5 -12.7 2.3 2.4 -1.2 3.0 0.1 9.1 2.5 2.5 2.5 38.0 -1.6 -2.1 -0.1 0.0 0.0 0.0 0.0 288.85 T0342.try10-opt2.pdb.gz 8.4 8.9 9.0 52.5 74.6 62.0 20.9 6.6 -13.4 1.4 1.1 -1.3 9.8 0.2 7.9 2.5 2.5 2.5 38.0 -1.6 -2.1 -0.1 0.0 0.0 0.0 0.0 290.11 T0342.try10-opt2.repack- 8.5 8.9 9.0 53.0 75.7 62.1 21.0 6.6 -13.7 1.4 1.1 -1.3 11.0 0.2 7.9 2.5 2.5 2.5 38.0 -1.7 -2.1 -0.1 0.0 0.0 0.0 0.0 292.75 T0342.try10-opt1.pdb.gz 8.4 9.0 9.0 53.2 77.3 63.4 21.3 7.0 -13.4 1.5 1.1 -1.3 10.6 0.2 7.9 2.5 2.6 2.6 39.6 -1.5 -2.1 -0.1 0.0 0.0 0.0 0.0 298.76 T0342.try10-opt1-scwrl.p 8.5 9.0 9.0 52.8 77.8 63.5 21.3 7.0 -15.5 1.5 1.1 -1.3 23.3 0.2 7.9 2.5 2.6 2.6 39.5 -1.5 -2.1 -0.1 0.0 0.0 0.0 0.0 309.56 T0342.try14-opt2.pdb.gz 8.8 8.8 8.8 47.7 63.7 51.8 18.3 -0.4 -8.3 3.0 2.5 -0.2 18.8 0.1 33.2 2.2 2.0 2.0 138.5 -2.5 -3.8 -15.6 -26.4 0.0 0.0 0.0 352.89 T0342.try14-opt2.repack- 8.8 8.8 8.8 49.0 64.8 52.4 18.3 -0.5 -7.9 3.0 2.5 -0.2 15.1 0.1 33.2 2.2 2.0 2.0 138.9 -2.5 -3.8 -15.6 -26.4 0.0 0.0 0.0 352.99 T0342.try14-opt2.gromacs 8.9 8.9 8.8 47.8 63.8 51.8 18.3 -0.4 -2.7 4.3 3.3 0.5 5.6 0.1 29.0 4.5 4.6 4.6 138.2 -2.5 -3.7 -15.2 -25.7 0.0 0.0 0.0 353.03 T0342.try13-opt2.repack- 8.7 8.7 8.8 48.1 65.0 52.9 18.3 -0.2 -6.8 3.6 2.3 0.1 11.7 0.1 28.6 2.8 2.9 2.8 142.8 -2.4 -3.9 -15.5 -25.7 0.0 0.0 0.0 353.64 T0342.try13-opt2.pdb.gz 8.6 8.7 8.8 47.6 63.9 52.6 18.3 -0.2 -6.8 3.6 2.3 0.1 14.9 0.1 28.6 2.8 2.9 2.8 142.8 -2.4 -3.9 -15.5 -25.7 0.0 0.0 0.0 354.81 T0342.try14-opt2.gromacs 8.8 8.9 8.8 48.6 64.3 52.1 18.3 -0.5 -1.9 4.3 3.3 0.5 6.0 0.1 29.0 4.5 4.6 4.6 138.5 -2.4 -3.7 -15.2 -25.7 0.0 0.0 0.0 356.05 T0342.try13-opt2.gromacs 8.8 8.9 9.1 47.9 64.4 52.7 18.3 -0.1 -2.6 3.9 3.3 0.6 3.3 0.1 27.3 4.5 4.6 4.5 142.4 -2.2 -3.7 -14.7 -25.0 0.0 0.0 0.0 356.14 T0342.try13-opt2.gromacs 8.7 8.9 9.1 47.7 63.9 52.6 18.3 -0.2 -2.8 3.9 3.3 0.6 4.9 0.1 27.3 4.5 4.6 4.5 142.5 -2.4 -3.7 -14.7 -25.0 0.0 0.0 0.0 356.50 T0342.try14-opt1.pdb.gz 8.7 8.8 8.9 48.6 64.4 52.0 18.3 -0.4 -6.6 3.1 2.5 -0.1 27.9 0.2 29.8 3.2 3.2 3.2 141.9 -2.4 -3.7 -15.7 -26.2 0.0 0.0 0.0 369.59 T0342.try13-opt1.pdb.gz 8.7 8.7 8.8 48.6 64.6 53.0 18.3 -0.1 -5.8 3.6 2.5 0.2 23.7 0.1 32.2 3.2 3.3 3.2 144.0 -2.4 -3.8 -15.5 -24.9 0.0 0.0 0.0 374.16 chimera-39-1.pdb 8.6 8.0 8.5 74.0 86.0 61.8 17.7 -1.1 -12.8 2.9 1.4 -0.6 150.1 1.1 7.1 0.8 1.0 0.8 -3.4 -2.5 -3.8 -7.2 -11.2 0.0 0.0 0.0 387.08 T0342.try14-opt1-scwrl.p 8.9 8.8 8.9 49.2 64.3 52.1 18.3 -0.4 -9.3 3.1 2.5 -0.1 50.0 0.2 29.8 3.2 3.2 3.2 141.7 -2.4 -3.7 -15.7 -26.2 0.0 0.0 0.0 389.54 chimera-35-2-2.pdb 8.4 8.7 8.7 67.3 87.5 60.7 17.5 1.1 -12.5 3.8 1.4 -0.7 160.0 1.8 6.0 0.9 1.1 1.0 -3.7 -2.5 -3.8 -6.7 -10.8 0.0 0.0 0.0 395.34 T0342.try13-opt1-scwrl.p 9.2 8.7 8.8 49.5 65.2 53.1 18.3 -0.3 -8.6 3.6 2.5 0.2 48.8 0.1 32.2 3.2 3.3 3.2 143.5 -2.4 -3.8 -15.5 -24.9 0.0 0.0 0.0 397.94 chimera-35-2.pdb 8.4 8.8 8.8 67.6 87.2 60.9 17.5 1.1 -12.5 3.8 1.6 -0.6 170.2 1.8 16.6 1.0 1.1 1.0 -3.7 -2.5 -3.7 -6.7 -10.8 0.0 0.0 0.0 416.92