wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pre pre pre const hbon hbon hbon hbond mis cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k d_a d_a d_a raint d_ge d_ge d_ge _geom sin ack ck _fi ide shes ne_ lph lph lph s om om_b om_b _beta g_a bon t cla a2k a04 a06 ackb eta _pair tom 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 30.0 2.0 50.0 2.0 2.0 2.0 50.0 5.0 10.0 50.0 100.0 1.0 T0341.try7-opt2.pdb.gz 8.1 8.5 8.5 45.2 59.9 48.2 17.1 1.6 -25.5 1.8 1.9 -1.0 2.8 0.1 2.7 0.7 0.5 0.6 -29.6 -2.8 -4.1 -7.0 -11.5 0.0 126.65 T0341.try7-opt2.repack-n 8.1 8.5 8.5 45.9 60.8 48.4 17.1 1.6 -24.1 1.8 1.9 -1.0 2.7 0.1 2.7 0.7 0.5 0.6 -28.7 -2.8 -4.1 -7.0 -11.5 0.0 130.58 T0341.try7-opt1.pdb.gz 8.2 8.5 8.5 45.4 60.2 48.1 17.2 1.7 -25.1 1.8 1.8 -1.0 2.4 0.1 2.5 0.7 0.6 0.6 -21.8 -2.9 -4.3 -7.1 -11.5 0.0 134.53 T0341.try7-opt2.gromacs0 8.1 8.6 8.5 45.7 60.3 48.3 17.2 1.6 -16.9 1.6 2.8 -0.3 0.7 0.0 3.0 1.5 1.5 1.5 -29.1 -2.7 -3.9 -6.8 -11.3 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T0341.try8-opt2.repack-n 8.3 8.5 8.6 46.2 60.2 48.8 17.2 1.9 -23.0 1.5 1.6 -0.8 0.5 0.0 0.8 0.8 0.8 0.9 -0.3 -3.0 -4.4 -7.6 -13.0 0.0 154.60 T0341.try2-opt2.pdb.gz 8.1 8.5 8.5 45.6 59.8 48.2 17.2 1.8 -24.2 1.9 1.8 -0.8 1.1 0.0 1.3 0.8 0.7 0.8 0.6 -3.0 -4.3 -7.4 -12.3 0.0 154.60 T0341.try8-opt1.pdb.gz 8.2 8.5 8.7 45.9 59.9 48.9 17.3 2.0 -23.2 1.5 1.7 -0.7 0.6 0.0 0.8 0.8 0.8 0.9 -0.1 -2.8 -4.3 -7.4 -12.7 0.0 155.14 T0341.try5-opt2.pdb.gz 8.2 8.6 8.6 46.0 60.0 48.9 17.3 2.0 -25.9 2.1 0.9 -0.8 3.6 0.0 2.2 0.5 0.4 0.5 -0.5 -2.7 -4.4 -7.4 -12.8 0.0 155.15 T0341.try3-opt2.repack-n 8.2 8.4 8.5 46.4 60.1 48.4 17.2 1.8 -23.7 1.9 1.7 -0.9 1.4 0.0 0.9 0.8 0.7 0.8 0.7 -2.9 -4.4 -7.6 -12.8 0.0 155.43 T0341.try4-opt2.pdb.gz 8.1 8.4 8.6 45.5 59.5 47.9 17.2 1.8 -22.3 2.3 2.0 -0.8 0.6 0.0 0.9 0.8 0.7 0.8 1.2 -3.0 -4.3 -7.2 -12.9 0.0 155.95 T0341.try8-opt2.gromacs0 8.1 8.7 8.7 45.9 59.6 48.8 17.3 1.9 -21.4 1.0 2.3 -0.6 0.3 0.0 1.0 1.3 1.4 1.5 -0.7 -2.9 -4.4 -7.4 -12.8 0.0 157.75 T0341.try2-opt1.pdb.gz 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8.4 0.0 0.9 0.9 0.8 0.9 1.0 -2.7 -4.2 -7.2 -12.2 0.0 165.75 T0341.try5-opt1-scwrl.pd 8.4 8.5 8.6 47.2 61.6 50.1 17.5 2.1 -26.1 2.2 0.9 -0.7 8.1 0.0 2.1 0.6 0.6 0.7 -0.3 -2.6 -4.2 -6.9 -12.3 0.0 165.99 T0341.try1-opt1.pdb.gz 8.4 8.6 8.7 46.5 60.9 48.8 17.3 1.7 -23.0 2.0 0.9 -0.5 9.6 0.1 2.2 0.8 0.7 0.8 1.8 -2.7 -4.2 -7.1 -12.3 0.0 169.89 T0341.try1-opt1-scwrl.pd 8.4 8.6 8.7 47.0 61.6 49.1 17.3 1.6 -23.9 2.0 0.9 -0.5 11.0 0.1 2.2 0.8 0.7 0.8 1.4 -2.7 -4.2 -7.1 -12.3 0.0 171.63