wet6 nea way dry5 dry6 dry8 dry1 phob side 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 chai 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 n 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 0.0 5.0 10.0 5.0 60.0 2.0 170.0 2.0 2.0 2.0 15.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0342.try48-opt2.pdb.gz 8.1 7.9 8.1 45.1 62.1 51.1 17.8 -0.5 -4.2 2.5 1.8 -0.9 2.7 0.1 6.9 0.5 0.7 0.6 -6.5 -2.9 -4.2 -7.7 -12.0 0.0 0.0 -1.6 179.47 T0342.try48-opt1.pdb.gz 8.2 7.8 8.1 45.5 62.3 51.1 17.8 -0.5 -4.7 2.5 1.8 -0.9 3.6 0.1 8.0 0.5 0.6 0.5 -6.4 -2.9 -4.2 -7.6 -12.0 0.0 0.0 -1.7 182.19 T0342.try48-opt2.repack- 8.3 7.9 8.1 46.2 63.8 51.4 17.9 -0.5 -4.4 2.5 1.8 -0.9 2.8 0.1 6.9 0.5 0.7 0.6 -6.3 -2.7 -4.2 -7.7 -12.0 0.0 0.0 -1.6 183.51 T0342.try42-opt2.pdb.gz 8.1 8.0 8.2 45.0 62.2 51.5 18.0 0.1 -5.0 1.1 1.4 -0.8 3.8 0.1 6.0 0.7 0.7 0.6 -6.0 -2.8 -4.1 -7.1 -10.7 0.0 -0.5 0.0 183.53 T0342.try44-opt2.pdb.gz 8.2 7.8 8.1 45.4 62.3 51.0 17.8 -0.6 -4.7 2.5 1.8 -0.9 5.0 0.1 8.2 0.5 0.6 0.5 -6.4 -2.9 -4.2 -7.6 -12.0 0.0 0.0 -1.7 183.63 T0342.try46-opt2.pdb.gz 8.2 7.8 8.1 45.6 62.2 50.8 17.8 -0.7 -5.0 2.5 1.9 -0.8 5.2 0.1 9.2 0.4 0.5 0.4 -6.5 -2.9 -4.2 -7.8 -12.0 0.0 0.0 -1.6 184.22 T0342.try23-opt2.pdb.gz 8.6 8.2 8.4 44.8 61.9 50.4 17.8 0.2 -4.8 2.5 1.9 -0.9 4.7 0.1 6.7 0.9 1.1 1.0 -6.8 -2.8 -4.2 -6.9 -11.0 0.0 -0.5 0.0 185.94 T0342.try42-opt1.pdb.gz 8.1 8.0 8.2 45.0 62.4 51.6 18.0 0.2 -5.1 1.5 1.4 -0.6 3.7 0.1 7.6 0.6 0.7 0.6 -5.9 -2.9 -4.1 -7.1 -10.6 0.0 -0.5 0.0 185.95 T0342.try44-opt1.pdb.gz 8.2 7.8 8.1 45.8 62.6 51.1 17.8 -0.5 -4.8 2.5 1.8 -0.9 5.9 0.1 8.4 0.5 0.6 0.5 -6.4 -2.9 -4.2 -7.6 -11.6 0.0 0.0 -1.6 186.10 T0342.try46-opt1.pdb.gz 8.3 7.8 8.2 46.0 62.6 50.9 17.8 -0.7 -5.0 2.5 1.9 -0.9 5.6 0.1 9.3 0.4 0.5 0.4 -6.4 -2.9 -4.2 -7.7 -11.5 0.0 0.0 -1.6 186.29 T0342.try32-opt2.pdb.gz 8.1 8.0 8.2 45.1 62.4 51.7 18.0 0.2 -5.0 1.5 1.4 -0.6 3.7 0.1 7.5 0.7 0.8 0.7 -5.9 -2.8 -4.1 -7.1 -10.6 0.0 -0.5 0.0 186.37 T0342.try46-opt2.gromacs 8.3 7.9 8.2 46.1 62.6 50.9 17.8 -0.7 -3.3 2.2 2.9 -0.7 1.1 0.1 7.4 1.8 2.0 1.9 -6.4 -2.8 -4.1 -7.4 -11.1 0.0 0.0 -1.6 186.39 T0342.try42-opt2.gromacs 8.1 8.1 8.3 45.7 62.9 51.7 18.0 0.1 -3.6 1.1 2.5 -0.6 0.6 0.1 4.5 1.7 2.0 1.8 -5.8 -2.8 -4.0 -6.7 -10.1 0.0 -0.5 0.0 186.62 T0342.try40-opt2.pdb.gz 8.0 7.7 8.2 45.0 61.9 52.1 18.1 -0.2 -4.4 2.9 1.3 -0.8 5.6 0.1 3.6 0.8 0.9 0.8 -4.4 -2.4 -3.8 -6.8 -11.2 0.0 0.0 0.0 187.31 T0342.try48-opt2.gromacs 8.1 8.0 8.1 45.6 62.5 51.3 17.9 -0.5 -3.0 1.5 2.8 -0.8 0.7 0.1 9.8 1.8 1.9 1.8 -6.4 -2.9 -4.0 -7.3 -10.7 0.0 0.0 -1.6 187.54 T0342.try44-opt2.repack- 8.5 7.8 8.1 46.9 63.7 51.4 17.9 -0.4 -4.7 2.5 1.8 -0.9 4.9 0.1 8.2 0.5 0.6 0.5 -6.2 -2.8 -4.2 -7.6 -12.0 0.0 0.0 -1.7 187.62 T0342.try32-opt2.gromacs 8.1 8.0 8.3 45.8 63.2 51.9 18.1 0.2 -3.6 1.4 2.4 -0.5 0.8 0.1 5.3 1.7 2.0 1.8 -5.8 -2.9 -4.0 -6.8 -10.6 0.0 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0.6 0.7 0.6 -5.9 -2.8 -4.0 -7.0 -10.5 0.0 -0.5 0.0 189.27 T0342.try23-opt2.repack- 8.6 8.2 8.4 46.1 62.9 51.1 18.0 0.3 -4.7 2.5 1.9 -0.9 4.8 0.1 6.7 0.9 1.1 1.0 -6.8 -2.8 -4.2 -6.9 -11.0 0.0 -0.5 0.0 189.40 T0342.try23-opt2.gromacs 8.6 8.3 8.5 45.3 62.4 50.6 17.9 0.2 -3.8 1.6 2.7 -0.7 1.3 0.1 8.5 1.6 1.9 1.7 -6.8 -2.8 -4.0 -6.5 -10.3 0.0 -0.5 0.0 189.77 T0342.try40-opt2.gromacs 8.0 7.9 8.3 45.7 62.2 52.4 18.1 -0.2 -3.4 1.6 2.4 -0.8 1.8 0.1 5.6 1.6 1.7 1.6 -4.3 -2.4 -3.7 -6.5 -11.1 0.0 0.0 0.0 189.89 T0342.try32-opt2.gromacs 8.5 8.0 8.3 46.2 63.7 52.0 18.1 0.2 -3.7 1.4 2.4 -0.5 1.1 0.1 5.3 1.7 2.0 1.8 -5.9 -2.7 -4.0 -6.8 -10.6 0.0 -0.5 0.0 189.92 T0342.try42-opt2.gromacs 8.5 8.1 8.3 46.4 64.1 52.0 18.1 0.2 -3.9 1.1 2.5 -0.6 1.0 0.1 4.5 1.7 2.0 1.8 -5.8 -2.6 -4.0 -6.7 -10.1 0.0 -0.5 0.0 189.94 T0342.try42-opt2.repack- 8.6 8.0 8.2 46.7 64.3 52.3 18.3 0.2 -5.0 1.1 1.4 -0.8 4.5 0.1 6.0 0.7 0.7 0.6 -5.8 -2.7 -4.1 -7.1 -10.7 0.0 -0.5 0.0 189.97 T0342.try40-opt1.pdb.gz 8.1 7.7 8.3 45.3 62.5 52.5 18.2 0.1 -4.3 3.0 1.3 -0.8 6.1 0.1 3.0 0.9 1.0 0.8 -4.3 -2.4 -3.8 -6.7 -11.0 0.0 0.0 0.0 189.97 T0342.try26-opt2.gromacs 8.8 8.2 8.4 46.2 63.6 52.1 18.2 0.2 -4.1 1.3 2.6 -0.7 1.8 0.1 5.9 1.5 1.7 1.5 -6.3 -3.0 -4.2 -6.8 -10.6 0.0 -0.5 0.0 190.14 T0342.try31-opt2.repack- 8.4 7.8 8.1 46.7 63.8 51.2 17.8 -0.6 -4.8 2.4 1.9 -0.9 6.1 0.1 10.2 0.4 0.5 0.4 -6.3 -2.8 -4.2 -7.7 -11.6 0.0 0.0 -1.7 190.19 T0342.try43-opt2.pdb.gz 8.0 7.9 8.4 45.3 62.6 52.1 18.2 -0.6 -4.3 3.4 1.3 -0.7 7.3 0.1 3.2 0.9 1.0 0.8 -4.5 -2.6 -3.8 -6.8 -11.1 0.0 0.0 0.0 190.26 T0342.try31-opt2.gromacs 8.4 8.0 8.2 46.6 63.0 51.0 17.8 -0.6 -3.4 1.9 2.9 -0.7 1.4 0.1 9.7 1.8 2.0 1.8 -6.3 -2.8 -4.0 -7.3 -10.9 0.0 0.0 -1.6 190.35 T0342.try47-opt2.gromacs 8.0 7.9 8.4 45.5 63.4 53.0 18.4 1.5 -3.2 1.5 2.5 -0.7 1.2 0.0 5.7 1.6 1.8 1.6 -6.8 -2.5 -3.8 -6.8 -11.1 0.0 0.0 0.0 190.39 T0342.try37-opt2.gromacs 7.7 7.8 8.2 45.5 63.2 53.3 18.6 1.4 -3.1 1.7 2.5 -0.8 1.4 0.1 3.7 1.6 1.8 1.6 -4.8 -2.5 -3.7 -6.6 -11.2 0.0 0.0 0.0 190.44 T0342.try27-opt2.gromacs 8.3 8.1 8.3 45.5 63.5 52.1 18.4 2.6 -4.3 1.4 2.6 -0.8 1.4 0.1 5.8 1.5 1.6 1.5 -6.6 -2.9 -4.1 -6.8 -10.2 0.0 -0.4 0.0 190.68 T0342.try26-opt2.pdb.gz 8.7 8.2 8.4 45.7 63.1 52.0 18.2 0.2 -5.1 2.0 1.9 -0.8 6.1 0.1 8.9 0.3 0.3 0.3 -6.4 -3.1 -4.4 -7.2 -11.4 0.0 -0.5 0.0 190.71 T0342.try39-opt2.pdb.gz 8.1 7.7 8.3 45.4 62.7 52.7 18.3 0.1 -4.3 3.3 1.3 -0.8 5.8 0.2 3.1 0.9 1.0 0.8 -4.3 -2.4 -3.8 -6.6 -10.9 0.0 0.0 0.0 190.81 T0342.try43-opt2.gromacs 8.0 7.9 8.4 45.6 62.9 52.4 18.2 -0.6 -3.2 1.6 2.7 -0.8 1.4 0.1 6.4 1.6 1.7 1.6 -4.5 -2.5 -3.6 -6.6 -11.1 0.0 0.0 0.0 190.83 T0342.try23-opt1.pdb.gz 8.6 8.0 8.3 45.9 63.4 51.8 18.1 0.5 -4.5 2.4 2.0 -0.8 4.3 0.1 6.3 1.0 1.2 1.1 -6.4 -2.8 -4.1 -6.9 -10.8 0.0 -0.4 0.0 190.98 T0342.try9-opt2.pdb.gz 8.3 8.0 8.2 45.2 60.9 52.5 18.6 0.8 -4.5 1.8 1.8 -1.0 1.4 0.0 3.7 1.0 0.9 0.8 4.6 -2.7 -4.1 -7.1 -12.2 0.0 0.0 0.0 191.26 T0342.try27-opt2.pdb.gz 8.2 7.9 8.2 45.0 63.2 51.9 18.3 2.6 -5.3 2.2 1.8 -0.9 5.7 0.1 7.4 0.4 0.6 0.4 -6.6 -2.9 -4.3 -7.1 -10.6 0.0 -0.4 0.0 191.28 T0342.try37-opt2.pdb.gz 7.7 7.8 8.1 45.4 62.6 53.1 18.6 1.4 -4.4 4.0 1.3 -0.9 5.8 0.1 3.8 0.8 0.9 0.8 -4.8 -2.5 -3.8 -6.8 -12.2 0.0 0.0 0.0 191.29 T0342.try32-opt2.repack- 8.6 8.0 8.2 46.6 64.1 52.1 18.2 0.1 -4.9 1.5 1.4 -0.6 4.1 0.1 7.5 0.7 0.8 0.7 -5.8 -2.5 -4.1 -7.1 -10.6 0.0 -0.5 0.0 191.31 T0342.try39-opt2.gromacs 8.2 7.8 8.3 45.7 62.8 53.0 18.3 0.1 -3.4 1.5 2.4 -0.9 1.6 0.1 5.7 1.6 1.7 1.6 -4.3 -2.4 -3.7 -6.3 -10.8 0.0 0.0 0.0 191.87 T0342.try40-opt2.repack- 8.5 7.7 8.2 46.3 64.0 52.8 18.1 -0.3 -4.5 2.9 1.3 -0.8 5.6 0.1 3.6 0.8 0.9 0.8 -4.4 -2.6 -3.8 -6.8 -11.2 0.0 0.0 0.0 191.87 T0342.try26-opt2.gromacs 8.7 8.2 8.4 46.9 64.8 52.5 18.3 0.3 -4.2 1.3 2.6 -0.7 1.2 0.1 5.9 1.5 1.7 1.5 -6.3 -2.9 -4.2 -6.8 -10.6 0.0 -0.5 0.0 191.90 T0342.try24-opt2.pdb.gz 8.6 8.1 8.3 44.2 60.9 50.3 17.8 -0.6 -4.7 1.9 1.7 -1.0 12.2 0.4 8.1 0.6 0.8 0.7 -6.3 -2.8 -3.9 -6.8 -10.9 0.0 -0.5 0.0 191.94 T0342.try22-opt1.pdb.gz 8.2 8.0 8.3 45.6 63.1 51.9 18.1 0.3 -5.0 1.5 1.5 -0.5 5.2 0.1 9.7 0.6 0.7 0.6 -5.8 -2.8 -4.0 -7.1 -10.5 0.0 -0.5 0.0 192.06 T0342.try44-opt2.gromacs 8.4 8.0 8.1 47.2 63.8 51.6 17.9 -0.5 -3.5 2.4 2.9 -0.8 1.6 0.1 8.5 1.8 2.0 1.8 -6.4 -2.6 -4.0 -7.4 -10.6 0.0 0.0 -1.6 192.19 T0342.try27-opt2.gromacs 8.4 8.1 8.3 46.1 64.1 52.5 18.4 2.5 -4.3 1.4 2.6 -0.8 1.3 0.1 5.8 1.5 1.6 1.5 -6.6 -2.8 -4.1 -6.8 -10.2 0.0 -0.4 0.0 192.26 T0342.try23-opt2.gromacs 8.6 8.3 8.5 46.2 63.4 51.1 18.0 0.3 -3.7 1.6 2.7 -0.7 1.4 0.1 8.5 1.6 1.9 1.7 -6.8 -2.9 -4.0 -6.5 -10.3 0.0 -0.5 0.0 192.32 T0342.try26-opt2.repack- 8.7 8.2 8.4 46.9 64.5 52.6 18.3 0.3 -5.2 2.0 1.9 -0.8 4.1 0.1 8.9 0.3 0.3 0.3 -6.2 -2.8 -4.4 -7.2 -11.4 0.0 -0.5 0.0 192.39 T0342.try24-opt2.gromacs 8.7 8.2 8.5 44.7 61.3 50.4 17.8 -0.6 -2.9 1.8 2.8 -0.7 3.3 0.2 10.5 1.8 2.0 1.9 -6.3 -2.9 -3.8 -6.5 -10.2 0.0 -0.5 0.0 192.46 T0342.try47-opt2.repack- 8.4 7.9 8.4 46.8 64.3 53.5 18.4 1.6 -4.7 3.1 1.2 -0.7 5.4 0.1 3.2 1.0 1.1 0.9 -6.9 -2.7 -3.9 -7.0 -11.6 0.0 0.0 0.0 192.50 T0342.try48-opt2.gromacs 8.5 8.0 8.1 47.2 64.4 51.7 17.9 -0.4 -3.3 1.5 2.8 -0.8 1.0 0.1 9.8 1.8 1.9 1.8 -6.4 -2.8 -4.0 -7.3 -10.7 0.0 0.0 -1.6 192.61 T0342.try36-opt2.pdb.gz 7.9 8.0 8.5 45.2 61.7 51.4 18.0 4.1 -4.2 3.8 1.3 -0.9 6.4 0.2 2.6 1.1 1.3 1.2 -5.7 -2.3 -3.5 -6.7 -10.8 0.0 0.0 0.0 192.63 T0342.try25-opt2.gromacs 8.3 8.2 8.5 45.6 62.8 51.7 18.3 -0.7 -3.5 1.3 2.8 -0.7 2.8 0.1 9.1 1.6 1.7 1.6 -5.6 -2.8 -3.9 -6.5 -10.2 0.0 0.0 -1.6 192.70 T0342.try22-opt2.gromacs 8.1 8.0 8.4 46.0 63.3 52.0 18.1 0.2 -3.7 1.7 2.5 -0.6 1.0 0.1 9.0 1.7 1.9 1.7 -5.7 -2.8 -4.0 -6.8 -10.6 0.0 -0.5 0.0 192.73 T0342.try31-opt2.gromacs 8.4 8.0 8.2 47.7 64.2 51.4 17.9 -0.7 -3.4 1.9 2.9 -0.7 1.2 0.1 9.7 1.8 2.0 1.8 -6.3 -2.6 -4.0 -7.3 -10.9 0.0 0.0 -1.6 192.99 T0342.try27-opt2.repack- 8.3 7.9 8.2 46.2 64.5 52.6 18.4 2.6 -5.1 2.2 1.8 -0.9 4.2 0.1 7.4 0.4 0.6 0.4 -6.6 -2.9 -4.3 -7.1 -10.6 0.0 -0.4 0.0 193.23 T0342.try21-opt2.pdb.gz 8.1 7.9 8.3 45.7 63.4 52.1 18.1 0.3 -4.9 1.5 1.5 -0.5 5.6 0.1 9.6 0.7 0.8 0.7 -5.8 -2.8 -4.1 -7.0 -10.5 0.0 -0.5 0.0 193.24 T0342.try40-opt2.gromacs 8.4 7.9 8.3 46.5 64.0 53.0 18.2 -0.4 -3.7 1.6 2.4 -0.8 1.6 0.1 5.6 1.6 1.7 1.6 -4.3 -2.5 -3.7 -6.5 -11.1 0.0 0.0 0.0 193.24 T0342.try21-opt2.gromacs 8.2 8.0 8.4 46.2 63.8 52.1 18.1 0.3 -3.8 1.7 2.4 -0.5 1.4 0.1 8.0 1.7 1.9 1.7 -5.7 -2.8 -3.9 -6.8 -10.5 0.0 -0.5 0.0 193.30 T0342.try45-opt2.pdb.gz 8.1 8.1 8.4 45.8 63.0 52.2 18.1 0.9 -4.1 4.1 1.4 -0.8 6.1 0.2 4.9 0.9 1.0 0.9 -5.8 -2.4 -3.7 -6.7 -11.1 0.0 0.0 0.0 193.33 T0342.try9-opt1.pdb.gz 8.4 8.0 8.2 45.5 61.4 53.0 18.7 0.8 -4.5 1.8 1.8 -1.0 1.3 0.0 3.8 1.0 0.9 0.8 4.6 -2.7 -4.1 -7.0 -12.0 0.0 0.0 0.0 193.34 T0342.try43-opt2.repack- 8.4 7.9 8.4 46.3 64.3 52.6 18.3 -0.5 -4.4 3.4 1.3 -0.7 6.8 0.1 3.2 0.9 1.0 0.8 -4.6 -2.6 -3.8 -6.8 -11.1 0.0 0.0 0.0 193.40 T0342.try25-opt2.pdb.gz 8.3 8.3 8.6 44.9 62.4 51.7 18.3 -0.7 -4.9 1.8 2.0 -0.9 9.9 0.2 9.0 0.5 0.5 0.4 -5.6 -2.8 -4.1 -7.0 -10.6 0.0 0.0 -1.7 193.40 T0342.try31-opt1.pdb.gz 8.4 7.9 8.1 46.2 62.8 50.4 17.7 -1.0 -5.2 2.3 2.0 -0.9 12.0 0.2 10.4 0.4 0.5 0.4 -6.5 -2.8 -4.2 -7.6 -11.6 0.0 0.0 -1.7 193.40 T0342.try47-opt2.gromacs 8.4 7.9 8.4 46.4 64.9 53.4 18.4 1.5 -3.7 1.5 2.5 -0.7 1.2 0.0 5.7 1.6 1.8 1.6 -6.8 -2.6 -3.8 -6.8 -11.1 0.0 0.0 0.0 193.45 T0342.try28-opt2.gromacs 8.4 8.1 8.3 45.5 63.7 52.8 18.5 -0.2 -4.2 1.7 2.5 -1.0 1.6 0.1 6.8 1.5 1.7 1.5 -3.2 -3.0 -4.1 -6.5 -10.8 0.0 -0.5 0.0 193.48 T0342.try47-opt1.pdb.gz 8.1 7.9 8.4 45.5 63.2 53.0 18.4 1.6 -4.1 3.8 1.2 -0.8 7.3 0.2 2.7 1.1 1.2 1.1 -6.7 -2.4 -3.7 -6.6 -11.1 0.0 0.0 0.0 193.61 T0342.try25-opt2.gromacs 8.4 8.2 8.5 46.1 63.3 52.0 18.4 -0.7 -3.5 1.3 2.8 -0.7 2.3 0.1 9.1 1.6 1.7 1.6 -5.6 -2.7 -3.9 -6.5 -10.2 0.0 0.0 -1.6 193.70 T0342.try25-opt2.repack- 8.3 8.3 8.6 46.0 63.9 52.3 18.5 -0.7 -5.0 1.8 2.0 -0.9 6.9 0.2 9.0 0.5 0.5 0.4 -5.6 -2.8 -4.1 -7.0 -10.6 0.0 0.0 -1.7 193.77 T0342.try22-opt2.repack- 8.5 7.9 8.2 46.7 64.1 52.2 18.1 0.2 -4.9 1.5 1.4 -0.6 4.6 0.1 9.3 0.6 0.7 0.6 -5.7 -2.6 -4.0 -7.0 -10.5 0.0 -0.5 0.0 193.93 T0342.try37-opt2.gromacs 8.1 7.8 8.2 46.1 64.8 53.9 18.7 1.4 -3.4 1.7 2.5 -0.8 1.7 0.1 3.7 1.6 1.8 1.6 -4.8 -2.4 -3.7 -6.6 -11.2 0.0 0.0 0.0 194.22 T0342.try36-opt2.gromacs 7.9 8.1 8.6 45.6 62.4 51.6 18.0 4.1 -3.3 1.8 2.6 -0.8 1.3 0.1 6.2 1.6 1.9 1.7 -5.6 -2.3 -3.4 -6.4 -10.7 0.0 0.0 0.0 194.35 T0342.try43-opt2.gromacs 8.4 7.9 8.4 46.1 64.5 53.0 18.3 -0.6 -3.4 1.6 2.7 -0.8 1.8 0.1 6.4 1.6 1.7 1.6 -4.6 -2.5 -3.6 -6.6 -11.1 0.0 0.0 0.0 194.41 T0342.try7-opt2.pdb.gz 8.3 8.0 8.2 45.4 62.0 53.7 18.9 1.3 -4.6 1.8 1.8 -0.9 1.2 0.0 4.0 1.0 0.9 0.8 3.8 -2.7 -4.1 -6.9 -11.9 0.0 0.0 0.0 194.57 T0342.try39-opt2.repack- 8.4 7.7 8.3 46.9 64.5 53.3 18.3 0.1 -4.4 3.3 1.3 -0.8 5.5 0.2 3.1 0.9 1.0 0.8 -4.3 -2.5 -3.8 -6.6 -10.9 0.0 0.0 0.0 194.60 T0342.try22-opt2.gromacs 8.5 8.0 8.4 46.1 64.4 52.1 18.1 0.3 -4.0 1.7 2.5 -0.6 1.2 0.1 9.0 1.7 1.9 1.7 -5.8 -2.7 -4.0 -6.8 -10.6 0.0 -0.5 0.0 194.70 T0342.try38-opt2.pdb.gz 7.2 7.7 8.1 45.4 62.4 52.7 18.5 8.8 -4.4 3.2 1.3 -0.9 4.5 0.2 3.2 0.9 1.0 0.9 -6.2 -2.3 -3.7 -6.8 -11.1 0.0 0.0 0.0 195.03 T0342.try43-opt1.pdb.gz 8.2 7.9 8.4 45.8 63.0 52.8 18.3 -0.3 -4.0 3.9 1.3 -0.8 8.5 0.2 2.9 1.0 1.1 1.0 -4.5 -2.4 -3.7 -6.7 -11.0 0.0 0.0 0.0 195.05 T0342.try38-opt2.gromacs 7.3 7.7 8.2 45.5 62.9 52.8 18.5 8.8 -3.6 1.6 2.4 -0.9 1.2 0.1 3.6 1.6 1.8 1.7 -6.1 -2.4 -3.6 -6.5 -11.0 0.0 0.0 0.0 195.09 T0342.try28-opt2.gromacs 8.4 8.1 8.3 46.2 64.6 53.2 18.6 -0.1 -4.1 1.7 2.5 -1.0 1.2 0.1 6.8 1.5 1.7 1.5 -3.2 -2.9 -4.1 -6.5 -10.8 0.0 -0.5 0.0 195.15 T0342.try45-opt2.gromacs 8.1 8.1 8.4 46.3 63.4 52.4 18.1 0.9 -3.0 1.9 2.6 -0.7 1.5 0.1 8.2 1.6 1.8 1.7 -5.8 -2.5 -3.6 -6.4 -10.9 0.0 0.0 0.0 195.17 T0342.try39-opt1.pdb.gz 8.2 7.7 8.3 45.7 63.1 53.3 18.4 0.3 -4.0 3.8 1.3 -0.9 7.3 0.1 2.9 1.0 1.0 0.9 -4.0 -2.4 -3.7 -6.4 -10.7 0.0 0.0 0.0 195.37 T0342.try30-opt2.repack- 8.3 7.9 8.2 46.5 63.4 50.7 17.8 -0.9 -4.9 2.2 2.0 -0.9 12.0 0.2 10.9 0.3 0.4 0.3 -6.4 -2.6 -4.2 -7.5 -11.6 0.0 0.0 -1.7 195.52 T0342.try37-opt2.repack- 8.2 7.8 8.1 46.7 65.0 53.7 18.7 1.4 -4.6 4.0 1.3 -0.9 5.2 0.1 3.8 0.8 0.9 0.8 -4.9 -2.5 -3.8 -6.8 -12.2 0.0 0.0 0.0 195.57 T0342.try30-opt2.pdb.gz 8.4 7.9 8.2 46.0 62.4 50.3 17.7 -1.0 -5.2 2.2 2.0 -0.9 14.5 0.2 10.9 0.3 0.4 0.3 -6.6 -2.8 -4.2 -7.5 -11.6 0.0 0.0 -1.7 195.66 T0342.try30-opt2.gromacs 8.5 8.0 8.3 46.6 63.2 50.4 17.8 -1.0 -3.5 2.0 3.0 -0.6 3.9 0.2 12.0 1.8 2.0 1.8 -6.4 -2.8 -3.9 -7.1 -10.4 0.0 0.0 -1.5 195.67 T0342.try39-opt2.gromacs 8.5 7.8 8.3 46.7 64.3 53.5 18.3 0.0 -3.6 1.5 2.4 -0.9 2.1 0.1 5.7 1.6 1.7 1.6 -4.3 -2.5 -3.7 -6.3 -10.8 0.0 0.0 0.0 195.73 T0342.try37-opt1.pdb.gz 7.9 7.8 8.1 45.7 62.8 53.2 18.7 1.5 -4.1 4.0 1.3 -0.9 7.4 0.2 3.2 0.9 1.0 0.9 -4.4 -2.5 -3.7 -6.5 -10.8 0.0 0.0 0.0 195.80 T0342.try26-opt1.pdb.gz 8.8 8.2 8.6 46.2 63.7 52.4 18.3 0.2 -4.8 2.1 2.0 -0.7 8.5 0.1 7.9 0.6 0.7 0.6 -6.1 -3.0 -4.3 -7.0 -11.2 0.0 -0.5 0.0 195.85 T0342.try21-opt2.gromacs 8.6 8.0 8.4 46.5 64.9 52.3 18.1 0.4 -3.9 1.7 2.4 -0.5 1.8 0.1 8.0 1.7 1.9 1.7 -5.8 -2.6 -3.9 -6.8 -10.5 0.0 -0.5 0.0 195.91 T0342.try29-opt2.gromacs 8.5 8.1 8.3 46.8 63.4 50.8 17.8 -0.9 -3.6 2.1 3.1 -0.5 4.1 0.2 10.9 1.8 2.0 1.9 -6.2 -2.7 -3.9 -7.0 -10.9 0.0 0.0 -1.5 195.97 T0342.try21-opt2.repack- 8.6 7.9 8.3 46.9 64.5 52.4 18.2 0.3 -5.0 1.5 1.5 -0.5 5.1 0.1 9.6 0.7 0.8 0.7 -5.8 -2.6 -4.1 -7.0 -10.5 0.0 -0.5 0.0 196.09 T0342.try27-opt1.pdb.gz 8.3 7.9 8.2 45.7 64.1 52.7 18.4 3.2 -4.9 2.2 1.9 -0.9 6.6 0.1 6.6 0.7 0.8 0.7 -6.5 -2.8 -4.2 -6.8 -10.4 0.0 -0.4 0.0 196.22 T0342.try28-opt2.pdb.gz 8.3 8.0 8.3 44.9 63.3 52.9 18.6 -0.2 -5.3 2.3 2.0 -1.0 6.4 0.1 11.2 0.1 0.2 0.1 -3.2 -3.0 -4.2 -6.9 -11.4 0.0 -0.5 0.0 196.25 T0342.try8-opt2.pdb.gz 8.3 8.1 8.4 45.4 62.7 54.0 18.9 1.5 -4.9 1.7 1.8 -0.7 1.3 0.1 4.5 1.0 0.9 0.7 3.4 -2.8 -4.2 -6.8 -11.8 0.0 0.0 0.0 196.31 T0342.try9-opt2.repack-n 8.5 8.0 8.2 46.5 62.8 53.2 18.7 0.7 -4.7 1.8 1.8 -1.0 2.3 0.0 3.7 1.0 0.9 0.8 4.6 -2.8 -4.1 -7.1 -12.2 0.0 0.0 0.0 196.37 T0342.try29-opt2.gromacs 8.4 8.1 8.3 47.5 63.7 51.1 17.9 -0.9 -3.3 2.1 3.1 -0.5 3.2 0.2 10.9 1.8 2.0 1.9 -6.2 -2.6 -3.9 -7.0 -10.9 0.0 0.0 -1.5 196.42 T0342.try24-opt2.gromacs 8.7 8.2 8.5 46.2 62.4 51.1 17.9 -0.5 -3.1 1.8 2.8 -0.7 4.4 0.2 10.5 1.8 2.0 1.9 -6.5 -2.9 -3.8 -6.5 -10.2 0.0 -0.5 0.0 196.73 T0342.try30-opt2.gromacs 8.5 8.0 8.3 47.4 63.9 50.6 17.8 -0.9 -3.5 2.0 3.0 -0.6 3.0 0.2 12.0 1.8 2.0 1.8 -6.4 -2.6 -3.9 -7.1 -10.4 0.0 0.0 -1.5 196.76 T0342.try24-opt1.pdb.gz 8.7 8.1 8.4 44.4 61.5 50.4 17.8 -0.5 -4.3 2.0 1.8 -1.0 15.1 0.4 7.7 0.9 1.1 0.9 -6.3 -2.7 -3.8 -6.7 -10.6 0.0 -0.5 0.0 197.09 T0342.try28-opt2.repack- 8.4 8.0 8.3 46.1 64.9 53.5 18.6 -0.1 -5.1 2.3 2.0 -1.0 3.4 0.1 11.2 0.1 0.2 0.1 -3.3 -2.7 -4.2 -6.9 -11.4 0.0 -0.5 0.0 197.14 T0342.try24-opt2.repack- 8.7 8.1 8.3 46.0 62.8 50.9 17.8 -0.4 -4.6 1.9 1.7 -1.0 12.9 0.4 8.1 0.6 0.8 0.7 -6.5 -2.7 -3.9 -6.8 -10.9 0.0 -0.5 0.0 197.19 T0342.try36-opt2.repack- 8.3 8.0 8.5 46.5 63.5 52.4 18.0 4.2 -4.4 3.8 1.3 -0.9 6.3 0.2 2.6 1.1 1.3 1.2 -5.7 -2.3 -3.5 -6.7 -10.8 0.0 0.0 0.0 197.21 T0342.try9-opt2.gromacs0 8.3 8.1 8.4 45.9 61.5 52.8 18.6 0.8 -3.7 1.4 2.4 -1.0 0.9 0.0 5.7 1.5 1.4 1.3 4.6 -2.7 -4.0 -6.9 -11.8 0.0 0.0 0.0 197.22 T0342.try45-opt2.gromacs 8.4 8.1 8.4 46.9 64.3 52.8 18.1 1.0 -3.4 1.9 2.6 -0.7 1.6 0.1 8.2 1.6 1.8 1.7 -5.8 -2.5 -3.6 -6.4 -10.9 0.0 0.0 0.0 197.44 T0342.try45-opt2.repack- 8.5 8.1 8.4 47.1 64.6 52.7 18.1 1.0 -4.3 4.1 1.4 -0.8 6.5 0.2 4.9 0.9 1.0 0.9 -5.9 -2.5 -3.7 -6.7 -11.1 0.0 0.0 0.0 197.51 T0342.try7-opt2.gromacs0 8.4 8.0 8.2 45.9 62.4 53.8 18.9 1.3 -3.9 1.3 2.3 -0.9 0.8 0.1 3.8 1.5 1.4 1.3 3.8 -2.8 -4.0 -6.5 -11.4 0.0 0.0 0.0 197.52 T0342.try45-opt1.pdb.gz 8.0 8.1 8.4 46.0 63.6 52.8 18.2 1.7 -3.8 4.3 1.3 -0.8 7.5 0.2 4.6 0.9 1.1 1.0 -5.6 -2.3 -3.6 -6.5 -10.9 0.0 0.0 0.0 197.82 T0342.try7-opt1.pdb.gz 8.4 8.0 8.3 45.8 62.7 53.8 18.9 1.3 -4.4 1.7 1.9 -0.9 1.5 0.1 4.6 1.0 0.9 0.8 3.9 -2.6 -4.0 -6.6 -11.3 0.0 0.0 0.0 198.12 T0342.try8-opt1.pdb.gz 8.4 8.1 8.4 45.6 63.2 54.1 19.0 1.6 -4.5 1.7 1.8 -0.7 1.5 0.1 4.6 1.0 0.9 0.8 3.3 -2.7 -4.1 -6.6 -11.5 0.0 0.0 0.0 198.32 T0342.try36-opt1.pdb.gz 8.0 8.0 8.5 45.4 62.0 51.7 18.0 4.3 -4.0 4.1 1.3 -0.8 9.8 0.2 2.9 1.1 1.3 1.2 -5.5 -2.3 -3.5 -6.5 -10.6 0.0 0.0 0.0 198.40 T0342.try36-opt2.gromacs 8.3 8.1 8.6 46.8 63.9 52.4 18.1 4.2 -3.6 1.8 2.6 -0.8 1.7 0.1 6.2 1.6 1.9 1.7 -5.7 -2.3 -3.4 -6.4 -10.7 0.0 0.0 0.0 198.63 T0342.try38-opt2.gromacs 7.7 7.7 8.2 46.4 64.6 53.4 18.6 8.8 -3.9 1.6 2.4 -0.9 1.2 0.1 3.6 1.6 1.8 1.7 -6.1 -2.5 -3.6 -6.5 -11.0 0.0 0.0 0.0 198.77 T0342.try7-opt2.repack-n 8.4 8.0 8.2 46.8 63.8 54.0 18.9 1.2 -4.8 1.8 1.8 -0.9 2.1 0.0 4.0 1.0 0.9 0.8 3.9 -2.9 -4.1 -6.9 -11.9 0.0 0.0 0.0 198.94 T0342.try38-opt1.pdb.gz 7.4 7.8 8.2 45.6 62.5 52.7 18.5 8.8 -4.2 3.8 1.3 -0.9 6.1 0.2 2.8 1.1 1.2 1.1 -5.8 -2.3 -3.6 -6.6 -10.8 0.0 0.0 0.0 198.97 T0342.try35-opt2.gromacs 8.0 7.9 8.5 45.8 62.0 52.3 18.4 2.2 -3.4 1.9 2.5 -0.5 1.7 0.1 6.3 1.5 1.7 1.5 -0.2 -2.4 -3.7 -6.3 -10.3 0.0 0.0 0.0 199.07 T0342.try49-opt2.pdb.gz 8.2 8.2 8.6 45.9 63.1 53.4 18.7 1.9 -1.5 2.9 1.3 -0.5 3.1 0.1 1.9 1.8 1.8 1.7 0.7 -2.5 -3.8 -6.1 -10.9 0.0 0.0 0.0 199.18 T0342.try21-opt1.pdb.gz 8.4 7.9 8.4 46.3 63.7 52.5 18.2 0.6 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8.2 8.0 8.4 46.1 63.7 53.1 18.6 1.3 -4.8 1.7 1.5 -0.3 9.3 0.1 5.3 0.7 0.7 0.7 0.3 -2.8 -4.1 -7.5 -12.2 0.0 0.0 0.0 200.83 T0342.try2-opt2.gromacs0 8.2 8.1 8.4 46.5 64.0 53.3 18.6 1.3 -3.4 1.3 2.3 -0.1 2.1 0.1 6.5 1.6 1.8 1.7 0.4 -2.7 -3.9 -7.1 -11.5 0.0 0.0 0.0 200.96 T0342.try16-opt2.gromacs 8.2 8.2 8.0 45.6 63.6 52.5 18.2 0.9 -3.9 2.0 2.5 -0.6 2.8 0.2 7.8 1.8 2.0 1.8 0.3 -2.6 -4.1 -7.0 -11.1 0.0 0.0 0.0 200.99 T0342.try35-opt2.pdb.gz 7.9 7.9 8.4 45.5 61.7 52.3 18.4 2.2 -4.1 3.9 1.3 -0.8 8.8 0.2 4.0 0.9 1.0 0.9 -0.3 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 201.00 chimera-35-2-2.pdb~ 7.9 7.9 8.4 45.5 61.7 52.3 18.4 2.2 -4.1 3.9 1.3 -0.8 8.8 0.2 4.0 0.9 1.0 0.9 -0.3 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 201.00 chimera-35-2.pdb~ 7.9 7.9 8.4 45.5 61.7 52.3 18.4 2.2 -4.1 3.9 1.3 -0.8 8.8 0.2 4.0 0.9 1.0 0.9 -0.3 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 201.00 T0342.try4-opt2.gromacs0 8.5 8.1 8.5 45.9 63.5 54.2 19.0 1.6 -3.8 1.5 2.2 -0.6 1.2 0.1 4.2 1.5 1.4 1.3 3.4 -2.7 -4.1 -6.3 -11.2 0.0 0.0 0.0 201.03 T0342.try9-opt2.gromacs0 8.6 8.1 8.4 46.7 62.8 53.5 18.7 0.7 -4.1 1.4 2.4 -1.0 1.6 0.0 5.7 1.5 1.4 1.3 4.6 -2.7 -4.0 -6.9 -11.8 0.0 0.0 0.0 201.06 T0342.try29-opt2.repack- 8.2 7.9 8.2 47.2 64.2 51.0 17.8 -0.9 -4.7 2.3 2.2 -0.8 11.5 0.2 14.9 0.2 0.3 0.2 -6.3 -2.7 -4.2 -7.3 -11.4 0.0 0.0 -1.7 201.11 T0342.try35-opt2.gromacs 8.4 7.9 8.5 46.4 63.1 52.5 18.4 2.2 -3.6 1.9 2.5 -0.5 1.7 0.1 6.3 1.5 1.7 1.5 -0.2 -2.4 -3.7 -6.3 -10.3 0.0 0.0 0.0 201.22 T0342.try8-opt2.gromacs0 8.4 8.1 8.5 46.6 64.3 54.3 18.9 1.4 -4.2 1.3 2.5 -0.6 1.2 0.0 3.8 1.5 1.4 1.3 3.4 -2.8 -4.1 -6.5 -11.3 0.0 0.0 0.0 201.42 T0342.try49-opt2.repack- 8.5 8.2 8.6 47.1 64.7 53.7 18.7 1.8 -2.8 2.9 1.3 -0.5 2.6 0.1 1.9 1.8 1.8 1.7 0.6 -2.5 -3.8 -6.1 -10.9 0.0 0.0 0.0 202.02 T0342.try41-opt2.gromacs 8.2 8.1 8.4 45.9 63.0 53.4 18.6 2.2 -2.8 1.9 2.4 0.0 0.8 0.1 5.0 1.6 1.7 1.6 2.1 -2.8 -3.9 -6.3 -9.8 0.0 0.0 0.0 202.31 T0342.try41-opt2.pdb.gz 8.2 8.1 8.3 45.5 62.3 53.2 18.6 2.2 -3.5 3.7 1.5 -0.4 5.7 0.1 4.5 1.0 1.0 1.0 2.1 -2.7 -4.0 -6.9 -10.7 0.0 0.0 0.0 202.33 T0342.try25-opt1.pdb.gz 8.6 8.1 8.5 46.0 63.9 52.6 18.5 -0.3 -4.7 1.9 2.1 -0.7 12.7 0.2 7.7 0.7 0.7 0.6 -5.6 -2.7 -4.0 -6.3 -10.2 0.0 -0.5 0.0 202.47 T0342.try29-opt2.pdb.gz 8.3 7.9 8.2 46.4 63.1 50.8 17.8 -0.9 -5.3 2.3 2.2 -0.8 15.2 0.2 14.9 0.2 0.3 0.2 -6.3 -2.7 -4.2 -7.3 -11.4 0.0 0.0 -1.7 202.56 T0342.try16-opt2.pdb.gz 8.1 8.1 8.1 45.3 62.7 52.5 18.2 0.8 -4.7 2.6 1.4 -0.7 8.2 0.2 7.9 1.4 1.6 1.4 0.2 -2.7 -4.1 -7.3 -11.3 0.0 0.0 0.0 202.58 T0342.try35-opt2.repack- 8.2 7.9 8.4 46.2 63.1 52.7 18.4 2.2 -4.4 3.9 1.3 -0.8 7.8 0.2 4.0 0.9 1.0 0.9 -0.2 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 202.61 T0342.try2-opt2.repack-n 8.1 8.0 8.4 47.5 65.2 53.5 18.6 1.5 -4.5 1.7 1.5 -0.3 7.6 0.1 5.3 0.7 0.7 0.7 0.3 -2.7 -4.1 -7.5 -12.2 0.0 0.0 0.0 202.65 T0342.try49-opt2.gromacs 8.1 8.2 8.6 46.3 63.4 53.5 18.7 1.9 -1.6 1.7 2.7 -0.7 0.4 0.0 5.5 2.1 2.2 2.0 0.7 -2.5 -3.7 -5.7 -10.3 0.0 0.0 0.0 202.95 T0342.try16-opt2.repack- 8.2 8.1 8.1 46.0 63.8 52.7 18.3 0.9 -4.6 2.6 1.4 -0.7 7.0 0.2 7.9 1.4 1.6 1.4 0.4 -2.6 -4.1 -7.3 -11.3 0.0 0.0 0.0 203.84 T0342.try17-opt2.gromacs 8.5 7.9 8.1 47.2 65.0 53.2 18.5 -0.4 -3.7 1.4 2.6 -0.1 2.5 0.0 7.5 1.9 1.9 1.7 0.7 -2.6 -3.7 -6.9 -11.0 0.0 0.0 0.0 204.07 T0342.try41-opt2.repack- 8.0 8.1 8.3 46.3 64.7 53.6 18.6 2.2 -3.7 3.7 1.5 -0.4 4.2 0.1 4.5 1.0 1.0 1.0 2.2 -2.6 -4.0 -6.9 -10.7 0.0 0.0 0.0 204.36 T0342.try4-opt2.gromacs0 8.5 8.1 8.5 46.8 64.6 54.5 19.0 1.5 -4.1 1.5 2.2 -0.6 2.7 0.1 4.2 1.5 1.4 1.3 3.4 -2.7 -4.1 -6.3 -11.2 0.0 0.0 0.0 204.74 T0342.try4-opt2.pdb.gz 8.4 8.2 8.5 45.4 63.4 54.2 19.0 1.6 -4.5 1.8 1.3 -0.5 5.7 0.1 7.1 1.1 1.0 0.9 3.3 -2.8 -4.2 -6.7 -11.8 0.0 0.0 0.0 205.14 T0342.try17-opt2.pdb.gz 8.5 7.8 8.1 47.1 64.4 53.1 18.5 -0.4 -5.0 1.9 1.4 -0.7 11.3 0.3 5.4 1.2 1.2 1.1 0.6 -2.6 -3.9 -7.2 -11.6 0.0 0.0 0.0 205.48 T0342.try50-opt2.pdb.gz 8.1 8.0 8.3 46.2 63.1 53.1 18.5 0.6 -2.5 2.5 1.6 -0.5 5.3 0.1 12.7 1.3 1.4 1.2 -1.8 -2.7 -4.2 -6.7 -10.5 0.0 0.0 0.0 205.58 T0342.try33-opt2.gromacs 8.3 8.2 8.5 45.5 63.0 53.3 18.6 0.3 -3.0 1.6 2.6 -0.1 2.7 0.1 7.5 1.7 1.9 1.8 2.0 -2.4 -3.7 -6.0 -9.9 0.0 0.0 0.0 205.61 T0342.try17-opt2.gromacs 8.6 7.9 8.1 47.8 66.0 53.4 18.5 -0.4 -3.9 1.4 2.6 -0.1 2.2 0.0 7.5 1.9 1.9 1.7 0.7 -2.5 -3.7 -6.9 -11.0 0.0 0.0 0.0 205.64 T0342.try41-opt2.gromacs 8.2 8.1 8.4 46.3 64.6 53.6 18.6 2.2 -3.3 1.9 2.4 0.0 1.6 0.1 5.0 1.6 1.7 1.6 2.2 -2.5 -3.9 -6.3 -9.8 0.0 0.0 0.0 205.79 T0342.try49-opt2.gromacs 8.2 8.2 8.6 47.0 64.4 53.9 18.7 1.8 -2.6 1.7 2.7 -0.7 0.9 0.0 5.5 2.1 2.2 2.0 0.7 -2.4 -3.7 -5.7 -10.3 0.0 0.0 0.0 205.79 T0342.try5-opt2.gromacs0 8.0 8.0 8.2 46.4 63.0 52.8 18.3 0.8 -3.6 2.2 2.6 -0.2 1.6 0.0 10.9 1.5 1.7 1.5 3.0 -2.6 -3.9 -6.6 -11.2 0.0 0.0 0.0 206.05 T0342.try50-opt2.gromacs 8.2 8.1 8.3 46.6 62.9 53.3 18.5 0.6 -2.3 3.4 2.9 -0.5 0.8 0.1 13.6 1.5 1.6 1.4 -1.9 -2.7 -4.1 -6.5 -10.2 0.0 0.0 0.0 206.20 T0342.try20-opt2.pdb.gz 8.7 8.3 8.6 47.3 64.9 53.5 18.4 -0.3 -4.0 2.6 1.4 -0.7 6.0 0.2 4.4 1.3 1.4 1.3 3.6 -2.4 -3.4 -6.9 -12.1 0.0 0.0 0.0 206.22 T0342.try34-opt2.gromacs 8.4 8.3 8.6 46.1 62.7 53.4 18.8 2.6 -3.4 1.5 2.5 -0.5 2.3 0.2 5.6 1.6 1.8 1.7 3.6 -2.7 -4.0 -6.2 -9.8 0.0 0.0 0.0 206.26 T0342.try28-opt1.pdb.gz 8.3 7.9 8.2 46.1 65.5 54.0 18.8 2.3 -4.8 2.1 2.0 -0.9 9.0 0.1 9.1 0.5 0.6 0.5 -3.2 -2.8 -4.0 -6.4 -10.8 0.0 -0.4 0.0 206.36 T0342.try34-opt2.pdb.gz 8.4 8.3 8.6 45.6 62.0 53.2 18.8 2.6 -4.1 1.9 1.2 -0.6 8.8 0.2 4.0 1.2 1.4 1.3 3.4 -2.6 -4.1 -6.6 -10.3 0.0 0.0 0.0 206.47 T0342.try4-opt2.repack-n 8.4 8.2 8.5 46.7 64.8 54.3 19.0 1.5 -4.7 1.8 1.3 -0.5 4.5 0.1 7.1 1.1 1.0 0.9 3.4 -2.8 -4.2 -6.7 -11.8 0.0 0.0 0.0 206.49 T0342.try33-opt2.pdb.gz 8.3 8.2 8.4 45.4 62.7 53.2 18.6 0.3 -3.7 2.0 1.4 -0.4 9.6 0.1 5.6 1.4 1.6 1.5 2.1 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 206.61 T0342.try33-opt2.gromacs 8.2 8.2 8.5 45.7 63.6 53.4 18.6 0.3 -3.2 1.6 2.6 -0.1 3.0 0.1 7.5 1.7 1.9 1.8 2.0 -2.5 -3.7 -6.0 -9.9 0.0 0.0 0.0 206.79 T0342.try17-opt2.repack- 8.6 7.8 8.1 48.3 66.3 53.4 18.6 -0.4 -5.0 1.9 1.4 -0.7 9.0 0.3 5.4 1.2 1.2 1.1 0.6 -2.5 -3.9 -7.2 -11.6 0.0 0.0 0.0 207.06 T0342.try20-opt2.gromacs 8.6 8.3 8.5 47.8 65.1 53.7 18.4 -0.3 -3.4 1.7 2.5 -0.7 1.3 0.0 5.6 2.0 2.1 2.0 3.6 -2.3 -3.2 -6.4 -11.2 0.0 0.0 0.0 207.18 T0342.try50-opt2.repack- 8.0 8.0 8.3 47.1 63.7 53.4 18.5 0.7 -3.4 2.5 1.6 -0.5 5.2 0.1 12.7 1.3 1.4 1.2 -1.7 -2.6 -4.2 -6.7 -10.5 0.0 0.0 0.0 207.56 T0342.try50-opt2.gromacs 8.0 8.1 8.3 46.7 63.7 53.5 18.5 0.6 -3.0 3.4 2.9 -0.5 1.3 0.1 13.6 1.5 1.6 1.4 -1.9 -2.5 -4.1 -6.5 -10.2 0.0 0.0 0.0 207.74 T0342.try5-opt2.pdb.gz 8.0 8.0 8.4 45.9 62.6 52.6 18.3 0.8 -4.7 1.0 1.8 -0.3 6.9 0.1 14.3 0.8 0.8 0.8 3.0 -2.7 -4.1 -7.2 -12.0 0.0 0.0 0.0 207.85 T0342.try20-opt2.repack- 8.7 8.3 8.6 47.8 66.6 54.1 18.5 -0.2 -4.1 2.6 1.4 -0.7 4.6 0.2 4.4 1.3 1.4 1.3 3.7 -2.2 -3.4 -6.9 -12.1 0.0 0.0 0.0 207.92 T0342.try3-opt2.gromacs0 7.5 7.7 8.1 46.9 63.8 53.7 18.6 0.7 -3.3 1.9 2.6 0.1 1.9 0.1 7.6 2.0 2.1 1.9 5.4 -2.6 -3.9 -6.8 -11.1 0.0 0.0 0.0 208.14 T0342.try5-opt2.gromacs0 8.3 8.0 8.2 47.0 63.5 53.0 18.4 0.8 -3.7 2.2 2.6 -0.2 1.7 0.0 10.9 1.5 1.7 1.5 3.0 -2.4 -3.9 -6.6 -11.2 0.0 0.0 0.0 208.18 T0342.try48-opt1-scwrl.p 8.6 7.8 8.1 47.7 64.7 51.7 18.0 -0.5 -5.5 2.5 1.8 -0.9 23.1 0.1 8.0 0.5 0.6 0.5 -6.3 -2.7 -4.2 -7.6 -12.0 0.0 0.0 -1.3 208.29 T0342.try34-opt2.gromacs 8.3 8.3 8.6 47.1 63.3 53.9 18.8 2.6 -3.8 1.5 2.5 -0.5 2.5 0.2 5.6 1.6 1.8 1.7 3.5 -2.7 -4.0 -6.2 -9.8 0.0 0.0 0.0 208.54 T0342.try5-opt2.repack-n 8.1 8.0 8.4 46.2 62.9 53.0 18.3 0.8 -4.7 1.0 1.8 -0.3 6.5 0.1 14.3 0.8 0.8 0.8 3.0 -2.5 -4.1 -7.2 -12.0 0.0 0.0 0.0 208.65 T0342.try6-opt2.pdb.gz 8.3 8.0 8.2 47.7 64.5 52.8 18.2 0.0 -4.1 2.4 1.4 -0.7 7.3 0.1 4.8 1.4 1.4 1.3 5.8 -2.4 -3.6 -6.7 -11.0 0.0 0.0 0.0 209.11 T0342.try33-opt2.repack- 8.4 8.2 8.4 46.6 64.1 53.7 18.6 0.3 -4.0 2.0 1.4 -0.4 9.0 0.1 5.6 1.4 1.6 1.5 2.2 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 209.23 T0342.try19-opt2.pdb.gz 8.4 7.8 8.3 46.9 64.4 52.8 18.4 -0.3 -4.3 1.7 1.6 -0.5 5.6 0.1 10.8 1.2 1.4 1.3 2.2 -2.5 -3.8 -6.5 -10.0 0.0 0.0 0.0 209.27 T0342.try20-opt2.gromacs 8.6 8.3 8.5 48.1 66.0 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T0342.try11-opt2.gromacs 8.4 8.0 8.2 47.0 61.9 51.2 17.9 1.9 -3.1 3.8 2.7 -0.7 3.4 0.1 14.3 1.4 1.5 1.4 4.5 -2.9 -3.8 -7.1 -12.3 0.0 -0.1 0.0 210.81 T0342.try46-opt1-scwrl.p 8.6 7.8 8.2 47.9 64.3 51.7 17.9 -0.6 -5.5 2.5 1.9 -0.9 24.8 0.1 9.3 0.4 0.5 0.4 -6.4 -2.7 -4.2 -7.7 -11.5 0.0 0.0 -1.2 211.04 T0342.try42-opt1-scwrl.p 8.7 8.0 8.2 47.4 65.2 51.9 18.2 0.1 -5.7 1.5 1.4 -0.6 22.2 0.1 7.6 0.6 0.7 0.6 -5.9 -2.7 -4.1 -7.1 -10.6 0.0 -0.0 -0.4 211.04 T0342.try15-opt2.repack- 8.4 8.0 8.1 46.0 63.5 53.1 18.4 1.1 -4.8 1.8 1.5 -0.3 11.1 0.3 12.9 0.8 0.9 0.8 -2.2 -2.4 -3.6 -6.5 -10.6 0.0 0.0 0.0 211.14 T0342.try18-opt2.gromacs 8.4 8.2 8.4 47.4 64.2 53.5 18.8 1.1 -3.1 2.4 2.5 -0.0 1.7 0.0 7.4 1.9 1.9 1.8 5.5 -2.5 -3.9 -6.5 -11.1 0.0 0.0 0.0 211.28 T0342.try11-opt2.gromacs 8.2 8.0 8.2 47.2 63.0 51.5 18.0 1.9 -3.2 3.8 2.7 -0.7 2.8 0.1 14.3 1.4 1.5 1.4 4.5 -2.6 -3.8 -7.1 -12.3 0.0 -0.1 0.0 211.94 T0342.try19-opt2.gromacs 8.4 7.9 8.4 47.1 64.9 52.8 18.3 -0.3 -3.4 2.9 2.7 -0.7 1.7 0.1 12.2 1.8 2.0 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