wet6 near way_ dry5 dry6. dry8 dry1 phob sidec n_c bad_ byst soft_ bac break pre pre pre const hbon hbon hbon hbond mayb mis cost .5 _bac back 5 2 ic_f hain a_c pept roff clash kbo d_a d_a d_a raint d_ge d_ge d_ge _geom e_me sin kbon it ide es ne_ lph lph lph s om om_b om_b _beta tal g_a e cla a2k a04 a06 ackb eta _pair tom 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 2.0 200.0 2.0 3.0 4.0 40.0 5.0 10.0 50.0 100.0 0.5 1.0 T0293.try16-opt2.pdb.gz 8.3 8.8 9.0 46.3 61.0 50.4 17.7 0.3 -23.0 3.8 1.2 -0.8 7.1 0.1 7.9 0.7 0.9 1.5 -28.8 -2.9 -4.5 -7.4 -14.0 -0.7 0.0 143.11 T0293.try16-opt2.repack- 8.3 8.8 9.0 46.2 61.5 50.8 17.8 0.4 -22.2 3.8 1.2 -0.8 7.0 0.1 7.9 0.7 0.9 1.5 -28.2 -2.9 -4.5 -7.4 -14.0 -0.7 0.0 145.23 T0293.try15-opt1.pdb 8.0 8.8 9.0 46.3 61.9 52.3 18.2 1.4 -22.4 3.5 1.2 -0.6 7.1 0.2 6.3 0.5 0.7 1.1 -24.2 -2.8 -4.4 -6.3 -11.8 -0.7 0.0 153.16 T0293.try8-opt2.pdb.gz 8.2 8.7 8.9 46.2 60.8 51.1 17.8 0.6 -23.7 4.9 1.2 -0.6 6.7 0.2 8.4 0.4 0.6 0.8 -19.8 -2.9 -4.5 -7.2 -12.2 -0.7 0.0 153.87 T0293.try16-opt2.gromacs 8.3 8.8 9.0 46.7 61.3 50.5 17.7 0.3 -14.6 1.7 2.4 0.0 1.8 0.1 8.5 1.7 2.5 3.8 -27.1 -2.9 -4.4 -7.3 -13.8 -0.6 0.0 154.54 T0293.try16-opt1.pdb.gz 8.4 8.8 9.0 46.5 61.2 50.7 17.8 0.4 -22.6 4.9 1.3 -0.8 10.3 0.2 9.6 0.6 0.8 1.4 -26.0 -2.8 -4.4 -6.8 -13.0 -0.7 0.0 154.63 T0293.try8-opt2.repack-n 8.4 8.7 8.9 46.5 61.3 51.2 17.9 0.6 -23.4 4.9 1.2 -0.6 6.7 0.2 8.4 0.4 0.6 0.8 -19.0 -2.8 -4.5 -7.2 -12.2 -0.7 0.0 156.14 T0293.try8-opt1.pdb.gz 8.2 8.7 9.0 46.3 60.8 51.0 17.8 0.6 -23.2 4.9 1.2 -0.6 7.1 0.2 8.6 0.4 0.6 0.8 -18.8 -2.8 -4.4 -7.0 -11.9 -0.7 0.0 156.81 T0293.try7-opt2.pdb.gz 8.3 8.7 9.0 46.3 61.0 51.1 17.9 0.6 -23.4 5.0 1.2 -0.6 7.3 0.2 9.1 0.4 0.6 0.8 -18.2 -2.8 -4.3 -6.8 -11.8 -0.7 0.0 158.75 T0293.try7-opt2.repack-n 8.4 8.7 9.0 46.7 61.6 51.4 17.9 0.6 -23.3 5.0 1.2 -0.6 6.9 0.2 9.1 0.4 0.6 0.8 -17.4 -2.7 -4.3 -6.8 -11.8 -0.7 0.0 160.57 T0293.try9-opt2.pdb.gz 8.2 8.6 9.0 45.9 60.8 50.7 17.8 0.5 -23.4 3.6 1.2 -0.7 7.1 0.2 7.5 0.4 0.7 1.0 -10.2 -2.8 -4.4 -7.2 -12.0 -0.8 0.0 161.58 T0293.try11-opt2.pdb.gz 8.2 8.8 9.0 46.0 61.0 50.9 17.8 0.6 -23.0 4.3 1.2 -0.6 7.0 0.2 6.7 0.5 0.8 1.1 -14.0 -2.7 -4.2 -6.0 -9.7 -0.7 0.0 163.17 T0293.try16-opt1-scwrl.p 8.5 8.8 9.0 47.1 62.2 51.1 17.8 0.4 -26.0 4.9 1.3 -0.8 19.3 0.2 9.6 0.6 0.8 1.4 -25.4 -2.7 -4.4 -6.8 -13.0 -0.5 0.0 163.43 T0293.try10-opt2.pdb.gz 8.2 8.7 9.0 45.7 60.7 50.6 17.8 0.4 -23.4 4.2 1.2 -0.6 10.0 0.4 8.4 0.4 0.7 1.0 -15.2 -2.7 -4.3 -6.5 -10.6 -0.8 0.0 163.53 T0293.try9-opt2.repack-n 8.4 8.6 9.0 46.3 61.6 51.1 17.8 0.5 -23.0 3.6 1.2 -0.7 6.8 0.2 7.5 0.4 0.7 1.0 -9.7 -2.8 -4.4 -7.2 -12.0 -0.8 0.0 164.12 T0293.try15-opt1-scwrl.p 8.3 8.8 9.0 46.7 62.7 52.5 18.2 1.4 -26.1 3.5 1.2 -0.6 19.4 0.2 6.3 0.5 0.7 1.1 -23.6 -2.7 -4.4 -6.3 -11.8 -0.5 0.0 164.37 T0293.try11-opt2.repack- 8.3 8.8 9.0 46.5 61.7 51.5 17.8 0.6 -23.2 4.3 1.2 -0.6 6.9 0.2 6.7 0.5 0.8 1.1 -13.8 -2.7 -4.2 -6.0 -9.7 -0.7 0.0 165.10 T0293.try7-opt1.pdb.gz 8.4 8.7 9.0 46.9 61.4 51.3 17.9 0.6 -23.3 5.4 1.3 -0.5 8.0 0.3 10.5 0.4 0.7 0.9 -15.8 -2.7 -4.3 -6.6 -12.0 -0.7 0.0 165.67 T0293.try10-opt2.repack- 8.3 8.7 9.0 46.3 61.7 50.9 17.8 0.4 -22.9 4.2 1.2 -0.6 9.4 0.4 8.4 0.4 0.7 1.0 -14.1 -2.7 -4.3 -6.5 -10.6 -0.8 0.0 166.36 T0293.try14-opt2.pdb.gz 8.3 8.6 8.9 45.9 60.7 50.6 17.8 0.5 -23.6 3.6 1.1 -0.7 7.7 0.2 7.3 0.4 0.7 1.0 -3.7 -2.9 -4.4 -7.1 -12.1 -0.8 0.0 168.20 T0293.try11-opt1.pdb.gz 8.2 8.9 9.0 46.2 61.3 51.1 17.8 0.6 -23.1 4.5 1.2 -0.6 8.0 0.2 7.8 0.4 0.7 0.9 -11.5 -2.7 -4.1 -5.9 -9.6 -0.8 0.0 168.62 T0293.try12-opt2.pdb.gz 8.2 8.7 9.1 45.9 60.8 50.8 17.8 0.4 -23.2 4.7 1.2 -0.6 8.4 0.3 7.9 0.4 0.7 1.0 -7.7 -2.8 -4.3 -6.7 -11.6 -0.8 0.0 168.63 T0293.try13-opt2.pdb.gz 8.3 8.8 9.0 45.9 60.8 50.8 17.7 0.3 -22.9 4.3 1.2 -0.6 10.2 0.3 7.4 0.5 0.7 1.1 -11.3 -2.8 -4.3 -6.3 -9.4 -0.7 0.0 169.04 T0293.try14-opt1.pdb.gz 8.3 8.6 9.0 46.1 60.8 50.6 17.8 0.5 -23.7 3.6 1.2 -0.7 8.0 0.3 8.3 0.4 0.7 1.0 -4.3 -2.9 -4.4 -7.1 -12.0 -0.8 0.0 169.25 T0293.try10-opt1.pdb.gz 8.2 8.7 9.0 46.1 60.7 50.8 17.8 0.4 -23.0 4.9 1.2 -0.6 9.3 0.3 7.6 0.4 0.7 1.0 -9.6 -2.7 -4.2 -6.3 -10.4 -0.7 0.0 169.57 T0293.try14-opt2.repack- 8.4 8.6 8.9 46.4 62.1 51.1 17.8 0.5 -23.8 3.6 1.1 -0.7 7.6 0.2 7.3 0.4 0.7 1.0 -4.2 -2.8 -4.4 -7.1 -12.1 -0.8 0.0 169.93 T0293.try8-opt1-scwrl.pd 8.5 8.7 9.0 47.0 62.3 51.3 17.8 0.5 -26.9 4.9 1.2 -0.6 20.3 0.2 8.6 0.4 0.6 0.8 -17.8 -2.7 -4.4 -7.0 -11.9 -0.5 0.0 170.12 T0293.try12-opt2.repack- 8.4 8.7 9.1 46.2 62.0 51.2 17.9 0.3 -22.8 4.7 1.2 -0.6 7.8 0.3 7.9 0.4 0.7 1.0 -7.1 -2.7 -4.3 -6.7 -11.6 -0.8 0.0 171.38 T0293.try13-opt2.repack- 8.4 8.8 9.0 46.5 61.7 51.1 17.7 0.3 -22.2 4.3 1.2 -0.6 9.4 0.3 7.4 0.5 0.7 1.1 -10.2 -2.8 -4.3 -6.3 -9.4 -0.7 0.0 172.15 T0293.try9-opt1.pdb.gz 8.3 8.8 9.0 46.0 60.6 50.8 17.7 0.4 -22.3 5.9 1.2 -0.6 12.6 0.4 6.6 0.6 1.0 1.5 -12.6 -2.7 -4.1 -5.7 -10.2 -0.7 0.0 172.29 T0293.try8-opt2.gromacs0 8.3 8.6 9.0 46.7 61.2 51.2 17.8 0.6 -15.6 2.3 2.5 -0.2 1.6 0.1 11.0 1.7 2.6 4.0 -13.0 -2.8 -4.2 -6.6 -11.9 -0.6 0.0 174.09 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0.6 1.0 1.5 -11.7 -2.5 -4.1 -5.7 -10.2 -0.5 0.0 182.28 T0293.try6-opt1.pdb.gz 8.3 8.7 8.9 46.4 61.6 51.4 17.9 0.7 -22.4 3.8 1.6 -0.5 9.6 0.1 22.3 0.4 0.6 1.0 -11.1 -2.7 -4.2 -6.4 -11.4 -0.7 0.0 183.88 T0293.try14-opt2.gromacs 8.3 8.7 9.0 46.4 61.1 50.8 17.8 0.5 -14.3 1.5 2.6 -0.1 2.3 0.1 11.0 1.7 2.6 3.9 -3.3 -2.9 -4.2 -6.8 -12.0 -0.7 0.0 184.10 T0293.try10-opt1-scwrl.p 8.5 8.7 9.0 47.2 62.8 51.3 17.8 0.4 -27.2 4.9 1.2 -0.6 23.4 0.3 7.6 0.4 0.7 1.0 -8.7 -2.6 -4.2 -6.3 -10.4 -0.5 0.0 184.75 shift232over1.1FromTry8. 8.2 8.7 9.0 46.5 61.0 51.2 17.9 0.6 -23.8 4.9 1.2 -0.6 11.1 0.2 8.4 0.4 0.6 0.8 6.3 -2.8 -4.3 -6.3 -11.1 -0.7 0.0 187.41 T0293.try13-opt2.gromacs 8.3 8.8 9.0 46.1 61.3 50.9 17.7 0.3 -14.4 2.1 2.6 -0.0 3.2 0.2 12.8 1.8 2.7 4.0 -5.9 -2.8 -4.0 -5.6 -9.3 -0.7 0.0 189.31 T0293.try12-opt1-scwrl.p 8.5 8.7 9.1 47.1 63.3 51.7 17.9 0.4 -26.2 4.7 1.2 -0.6 24.3 0.3 8.2 0.4 0.7 1.0 -5.2 -2.6 -4.2 -6.4 -11.3 -0.5 0.0 190.17 lineup230and245take1.2ro 8.3 8.7 9.1 46.3 60.9 50.2 17.6 0.0 -22.7 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