wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac brea pre pre pre cons hbon hbon hbond hbond mis may may cost .5 r_b _ba .5 2 ic_f hain a_c pept roff _cla kbo k d_a d_a d_a trai d_ge d_ge _geom _geom sin be_ be_ ack ck it ide shes ne_ lph lph lph nts om om_b _beta _beta g_a met ssb bon cla a2k a04 a06 ackb _pair tom al ond e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 15.0 5.0 2.0 5.0 5.0 10.0 5.0 20.0 2.0 50.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0344.try10-opt2.pdb.gz 7.9 8.2 8.3 45.6 63.6 54.5 18.8 5.4 -25.7 0.7 0.8 -1.0 2.9 0.1 0.8 0.9 1.2 1.1 -3.7 -2.4 -3.9 -5.8 -10.2 0.0 0.0 0.0 168.08 T0344.try8-opt2.pdb.gz 8.0 8.2 8.3 46.1 63.3 52.7 18.3 1.8 -25.3 0.9 1.1 -1.0 2.6 0.1 1.1 0.7 1.1 1.0 -2.2 -2.2 -3.7 -4.4 -7.9 0.0 0.0 0.0 168.61 T0344.try10-opt2.repack- 8.0 8.2 8.3 46.4 64.3 54.9 18.9 5.5 -24.7 0.7 0.8 -1.0 2.7 0.1 0.8 0.9 1.2 1.1 -3.7 -2.3 -3.9 -5.8 -10.2 0.0 0.0 0.0 171.06 T0344.try5-opt2.pdb.gz 8.4 8.7 8.9 46.6 63.7 50.6 17.6 -0.2 -22.4 2.1 1.1 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64.1 54.6 18.8 5.4 -24.9 0.4 0.8 -0.9 3.6 0.1 0.5 1.1 1.4 1.3 -3.6 -2.2 -3.6 -5.3 -9.1 0.0 0.0 0.0 173.66 T0344.try8-opt2.gromacs0 8.0 8.2 8.3 46.7 63.7 52.8 18.3 1.8 -22.2 0.7 2.1 -1.0 0.6 0.0 0.8 1.3 1.7 1.6 -2.3 -2.2 -3.5 -4.1 -6.9 0.0 0.0 0.0 174.48 T0344.try5-opt2.repack-n 8.5 8.7 8.9 48.2 64.3 51.3 17.7 -0.1 -21.3 2.1 1.1 -0.2 3.4 0.1 2.2 1.2 1.2 1.2 -1.3 -2.4 -3.7 -5.7 -9.9 0.0 0.0 0.0 175.49 T0344.try12-opt2.repack- 8.2 8.3 8.5 47.1 63.5 53.7 18.5 5.0 -25.5 0.6 0.9 -0.7 2.6 0.1 0.9 1.0 1.3 1.2 -1.2 -2.1 -3.4 -4.4 -8.2 0.0 0.0 0.0 175.74 T0344.try9-opt2.repack-n 8.1 8.8 8.9 46.8 62.8 51.6 17.8 0.2 -21.2 1.4 0.9 -0.0 3.5 0.0 1.5 1.7 1.7 1.5 1.5 -2.4 -3.7 -5.9 -9.6 0.0 0.0 0.0 176.05 T0344.try6-opt2.repack-n 8.4 8.3 8.4 47.0 64.2 53.6 18.3 1.0 -24.8 0.7 1.0 -1.0 2.8 0.1 0.9 1.2 1.4 1.3 -1.9 -1.9 -3.2 -3.6 -6.1 0.0 0.0 0.0 176.19 T0344.try8-opt2.gromacs0 8.2 8.2 8.3 47.2 64.6 53.3 18.4 1.9 -22.6 0.7 2.1 -1.0 0.5 0.0 0.8 1.3 1.7 1.6 -2.3 -2.2 -3.5 -4.1 -6.9 0.0 0.0 0.0 176.34 T0344.try12-opt1.pdb.gz 8.3 8.3 8.6 46.8 63.4 53.4 18.5 5.0 -26.1 0.4 1.0 -0.8 3.8 0.1 1.0 1.1 1.4 1.2 -1.2 -2.1 -3.3 -4.2 -7.5 0.0 0.0 0.0 177.05 T0344.try12-opt2.gromacs 8.3 8.4 8.5 46.4 63.0 53.3 18.5 4.9 -23.1 0.7 2.2 -1.0 0.6 0.0 0.8 1.4 1.8 1.6 -1.3 -2.3 -3.4 -4.3 -8.0 0.0 0.0 0.0 177.10 T0344.try8-opt1.pdb.gz 8.1 8.3 8.3 47.8 64.1 53.2 18.4 2.2 -24.2 0.4 1.1 -1.0 4.0 0.1 0.9 1.0 1.4 1.2 -2.5 -2.1 -3.5 -3.7 -6.0 0.0 0.0 0.0 177.41 T0344.try14-opt2.pdb.gz 8.1 8.3 8.3 46.4 64.0 53.9 18.9 7.2 -25.9 0.7 0.9 -1.1 2.8 0.2 0.7 1.2 1.4 1.2 -2.3 -2.0 -3.2 -4.6 -7.5 0.0 0.0 0.0 177.79 T0344.try5-opt1.pdb.gz 8.5 8.7 8.9 47.5 64.4 51.0 17.6 -0.2 -19.9 2.2 1.0 -0.0 4.6 0.1 1.9 1.4 1.5 1.5 -1.3 -2.5 -3.6 -5.4 -9.8 0.0 0.0 0.0 178.03 T0344.try26-opt1.pdb 7.8 8.5 8.5 46.6 63.0 54.0 18.7 3.4 -25.3 1.3 1.3 -1.1 6.6 0.3 2.3 0.7 0.9 0.9 -2.3 -2.3 -3.7 -4.3 -7.5 0.0 0.0 0.0 178.47 T0344.try6-opt2.gromacs0 8.3 8.4 8.4 46.5 63.7 53.3 18.2 1.0 -21.2 0.7 2.3 -1.1 0.7 0.1 0.6 1.6 1.9 1.8 -2.1 -2.0 -3.1 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1.4 1.8 1.6 -1.3 -2.1 -3.4 -4.3 -8.0 0.0 0.0 0.0 180.20 T0344.try14-opt2.repack- 8.1 8.3 8.3 47.4 64.9 54.5 19.1 7.2 -26.0 0.7 0.9 -1.1 2.7 0.2 0.7 1.2 1.4 1.2 -2.3 -2.0 -3.2 -4.6 -7.5 0.0 0.0 0.0 180.23 T0344.try10-opt1-scwrl.p 8.0 8.2 8.3 48.7 64.2 54.8 18.9 5.6 -27.4 0.4 0.8 -0.9 10.5 0.1 0.5 1.1 1.4 1.3 -3.6 -2.2 -3.6 -5.3 -9.1 0.0 0.0 0.0 180.70 T0344.try11-opt2.repack- 8.2 8.7 8.8 47.3 63.6 51.3 17.8 0.3 -19.0 2.8 1.3 -0.4 4.5 0.1 4.5 1.7 1.6 1.6 0.1 -2.5 -3.9 -6.4 -10.9 0.0 0.0 0.0 180.93 T0344.try24-opt2.pdb.gz 7.8 8.5 8.5 46.2 64.2 55.2 19.0 4.0 -25.0 1.7 1.3 -1.1 5.7 0.4 2.4 0.7 0.9 0.9 -2.8 -2.2 -3.6 -4.0 -7.5 0.0 0.0 0.0 181.22 T0344.try9-opt2.gromacs0 8.0 8.8 8.9 45.9 61.6 51.2 17.8 0.3 -16.6 0.9 2.4 0.0 1.1 0.1 1.5 3.2 3.1 2.8 1.6 -2.3 -3.7 -5.9 -9.6 0.0 0.0 0.0 181.41 T0344.try12-opt1-scwrl.p 8.3 8.3 8.6 47.2 64.0 53.6 18.5 5.0 -27.4 0.4 1.0 -0.8 8.1 0.1 1.0 1.1 1.4 1.2 -1.2 -2.0 -3.3 -4.2 -7.5 0.0 0.0 0.0 181.50 T0344.try14-opt2.gromacs 8.1 8.4 8.3 47.1 64.3 54.1 18.9 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