wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pred pred pred cons hbond hbond hbond hbond mis may may cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k _alp _alp _alp trai _geom _geom _geom _geom sin be_ be_ ack ck _fi ide shes ne_ ha2k ha04 ha06 nts _back _beta _beta g_a met ssb bon t cla bone _pair tom al ond e she 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 20.0 50.0 100.0 200.0 1.0 0.5 1.0 T0324.try3-opt2.pdb.gz 8.3 8.4 8.7 45.8 59.6 48.1 17.0 0.1 -27.2 2.1 2.3 -0.6 6.0 0.2 7.2 -0.3 -0.2 -0.2 -1.7 -13.8 -25.2 -14.8 -23.7 0.0 0.0 0.0 106.08 T0324.try3-opt2.repack-n 8.4 8.4 8.7 47.4 60.3 48.3 17.0 0.1 -24.7 2.1 2.3 -0.6 4.3 0.2 7.2 -0.3 -0.2 -0.2 -1.5 -13.4 -25.2 -14.8 -23.7 0.0 0.0 0.0 109.94 T0324.try2-opt2.pdb.gz 8.3 8.4 8.6 46.2 60.5 50.1 17.7 1.6 -26.4 2.8 1.5 -0.7 5.3 0.1 4.2 0.1 0.2 0.2 -1.4 -13.5 -25.2 -14.0 -22.9 0.0 0.0 0.0 111.85 T0324.try2-opt2.repack-n 8.6 8.4 8.6 46.8 60.9 50.1 17.7 1.5 -24.8 2.8 1.5 -0.7 3.6 0.1 4.2 0.1 0.2 0.2 -1.1 -12.7 -25.2 -14.0 -22.9 0.0 0.0 0.0 113.94 T0324.try1-opt2.pdb.gz 8.4 8.6 8.7 45.6 59.3 49.3 17.6 1.4 -25.2 3.3 1.4 -0.8 4.7 0.1 2.3 0.3 0.4 0.3 -1.0 -12.3 -23.5 -12.9 -21.5 0.0 0.0 0.0 114.48 T0324.try1-opt2.repack-n 8.6 8.6 8.7 45.7 60.2 49.8 17.7 1.3 -23.4 3.3 1.4 -0.8 4.0 0.1 2.3 0.3 0.4 0.3 -1.0 -12.3 -23.5 -12.9 -21.5 0.0 0.0 0.0 117.42 T0324.try3-opt1.pdb.gz 8.3 8.4 8.7 46.8 60.5 48.6 17.0 0.1 -24.8 2.4 2.2 -0.5 8.2 0.2 6.1 0.0 0.1 0.1 -1.1 -12.7 -23.6 -13.2 -21.0 0.0 0.0 0.0 120.89 T0324.try2-opt2.gromacs0 8.3 8.5 8.6 46.3 60.9 50.0 17.7 1.6 -19.3 3.4 2.6 -0.6 1.1 0.1 4.3 0.9 1.1 1.0 -1.2 -12.7 -23.4 -13.8 -22.7 0.0 0.0 0.0 122.73 T0324.try2-opt1.pdb.gz 8.4 8.4 8.7 47.2 60.9 50.2 17.8 1.6 -24.1 2.9 1.4 -0.6 6.5 0.1 3.7 0.3 0.4 0.4 -1.0 -12.2 -23.8 -13.1 -21.4 0.0 0.0 0.0 122.87 T0324.try1-opt2.gromacs0 8.5 8.5 8.8 46.0 59.7 49.4 17.6 1.4 -18.3 2.2 2.5 -0.5 1.0 0.1 2.1 1.1 1.3 1.2 -0.9 -12.4 -22.6 -12.8 -20.2 0.0 0.0 0.0 123.49 T0324.try1-opt1.pdb.gz 8.5 8.6 8.7 46.8 60.3 49.7 17.7 1.5 -24.5 3.1 1.3 -0.7 7.3 0.2 2.2 0.3 0.4 0.4 -0.7 -11.4 -22.8 -12.3 -20.6 0.0 0.0 0.0 124.02 T0324.try3-opt1-scwrl.pd 8.6 8.4 8.7 47.9 61.8 49.5 17.0 0.1 -27.2 2.4 2.2 -0.5 9.5 0.2 6.1 0.0 0.1 0.1 -0.9 -11.9 -23.6 -13.2 -21.0 0.0 0.0 0.0 124.40 T0324.try3-opt2.gromacs0 8.4 8.5 8.6 46.3 60.0 48.2 17.0 0.1 -16.7 3.3 3.1 -0.3 2.1 0.2 5.1 0.6 0.8 0.7 -1.7 -12.6 -22.5 -14.0 -20.9 0.0 0.0 0.0 124.45 T0324.try2-opt1-scwrl.pd 8.4 8.4 8.7 47.4 61.3 50.2 17.8 1.5 -25.7 2.9 1.4 -0.6 10.3 0.1 3.7 0.3 0.4 0.4 -0.7 -11.8 -23.8 -13.1 -21.4 0.0 0.0 0.0 126.47 T0324.try1-opt1-scwrl.pd 8.7 8.6 8.7 47.2 60.9 50.1 17.7 1.4 -26.2 3.1 1.3 -0.7 10.6 0.2 2.2 0.3 0.4 0.4 -0.6 -11.5 -22.8 -12.3 -20.6 0.0 0.0 0.0 127.26