wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pred pred pred cons hbon hbon hbon hbond mis may may cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k _alp _alp _alp trai d_ge d_ge d_ge _geom sin be_ be_ ack ck _fi ide shes ne_ ha2k ha04 ha06 nts om om_b om_b _beta g_a met ssb bon t cla ackb eta _pair tom al ond e she one s s WEIGHTS--> 15.0 5.0 5.0 20.0 25.0 20.0 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 1.5 0.0 T0360.try5-opt2.pdb.gz 8.1 7.9 8.0 56.7 73.7 67.5 18.5 1.0 -30.9 1.3 0.8 -0.6 2.6 0.0 1.3 -0.4 -0.4 -0.5 -3.6 -3.5 -5.5 -3.2 -2.1 0.0 0.0 0.0 196.83 T0360.try4-opt2.pdb.gz 8.2 7.8 8.0 57.6 75.4 69.4 19.1 1.2 -31.7 1.2 0.7 -0.6 2.5 0.0 0.7 -0.4 -0.5 -0.6 -4.1 -3.8 -5.8 -2.7 -2.3 0.0 0.0 0.0 199.26 T0360.try5-opt2.repack-n 8.3 7.9 8.0 57.9 74.6 68.2 18.7 1.0 -29.9 1.3 0.8 -0.6 1.7 0.0 1.3 -0.4 -0.4 -0.5 -3.5 -3.5 -5.5 -3.2 -2.1 0.0 0.0 0.0 200.18 T0360.try1-opt2.pdb.gz 8.2 8.0 8.1 58.0 75.8 69.2 18.8 1.6 -32.0 1.2 0.9 -0.8 1.8 0.0 0.7 -0.3 -0.3 -0.3 -3.9 -3.5 -5.3 -2.8 -2.2 0.0 0.0 0.0 200.85 T0360.try3-opt2.pdb.gz 8.1 7.5 7.9 57.2 75.9 69.7 18.8 5.2 -31.8 1.2 0.9 -0.7 1.9 0.0 1.2 -0.4 -0.6 -0.6 -4.4 -3.9 -6.1 -2.7 -2.2 0.0 0.0 0.0 202.32 T0360.try2-opt2.pdb.gz 8.4 7.7 8.0 57.9 74.3 68.0 18.6 1.7 -31.1 1.3 1.2 -0.5 2.6 0.1 2.9 -0.3 -0.3 -0.4 -3.2 -3.4 -5.4 -3.3 -2.2 0.0 0.0 0.0 202.61 T0360.try5-opt2.gromacs0 8.1 7.8 8.1 57.3 74.2 67.5 18.6 1.0 -26.2 0.8 2.0 -0.6 0.6 0.0 0.5 0.2 0.1 0.1 -3.4 -3.4 -5.4 -3.2 -2.0 0.0 0.0 0.0 202.82 T0360.try1-opt2.repack-n 8.2 8.0 8.1 59.2 76.4 69.5 18.8 1.7 -30.7 1.2 0.9 -0.8 1.1 0.0 0.7 -0.3 -0.3 -0.3 -3.9 -3.4 -5.3 -2.8 -2.2 0.0 0.0 0.0 203.93 T0360.try4-opt1.pdb.gz 8.2 7.8 8.0 58.2 76.3 70.0 19.2 1.4 -30.8 1.2 0.8 -0.5 3.2 0.0 0.7 -0.3 -0.4 -0.5 -3.9 -3.6 -5.6 -2.6 -2.1 0.0 0.0 0.0 204.86 T0360.try4-opt2.repack-n 8.3 7.8 8.0 59.2 77.5 70.2 19.3 1.2 -30.0 1.2 0.7 -0.6 1.7 0.0 0.7 -0.4 -0.5 -0.6 -4.0 -3.7 -5.8 -2.7 -2.3 0.0 0.0 0.0 205.28 T0360.try5-opt1.pdb.gz 8.2 7.9 8.0 57.7 74.5 68.3 18.7 1.2 -29.1 1.3 0.7 -0.5 4.6 0.0 0.6 -0.0 -0.0 -0.1 -3.1 -3.2 -5.1 -3.1 -2.1 0.0 0.0 0.0 205.34 T0360.try4-opt2.gromacs0 8.3 7.9 8.1 58.2 75.9 69.4 19.1 1.2 -28.1 0.7 2.0 -0.5 0.6 0.0 0.5 0.1 0.2 0.1 -4.1 -3.8 -5.6 -2.6 -2.1 0.0 0.0 0.0 205.43 T0360.try1-opt2.gromacs0 8.2 8.1 8.3 58.2 76.2 69.3 18.8 1.6 -29.0 0.9 1.9 -0.5 0.5 0.0 0.6 0.2 0.2 0.2 -3.9 -3.5 -5.2 -2.7 -2.1 0.0 0.0 0.0 206.18 T0360.try2-opt2.repack-n 8.5 7.7 8.0 58.6 75.0 68.4 18.6 1.7 -28.6 1.3 1.2 -0.5 2.0 0.1 2.9 -0.3 -0.3 -0.4 -3.3 -3.3 -5.4 -3.3 -2.2 0.0 0.0 0.0 206.35 T0360.try3-opt1.pdb.gz 8.2 7.6 8.0 57.6 76.1 69.9 18.8 5.2 -30.2 1.3 0.7 -0.6 2.7 0.0 0.4 -0.2 -0.3 -0.4 -4.2 -3.7 -5.9 -2.6 -2.1 0.0 0.0 0.0 206.42 T0360.try4-opt1-scwrl.pd 8.4 7.8 8.0 58.1 77.0 70.7 19.3 1.4 -31.3 1.2 0.8 -0.5 4.1 0.0 0.7 -0.3 -0.4 -0.5 -4.0 -3.5 -5.6 -2.6 -2.1 0.0 0.0 0.0 206.77 T0360.try5-opt2.gromacs0 8.5 7.8 8.1 58.9 75.0 68.1 18.7 1.0 -25.8 0.8 2.0 -0.6 0.6 0.0 0.5 0.2 0.1 0.1 -3.4 -3.4 -5.4 -3.2 -2.0 0.0 0.0 0.0 206.83 T0360.try2-opt1.pdb.gz 8.4 7.7 8.0 58.7 74.8 68.5 18.7 1.9 -29.9 1.5 1.1 -0.5 3.5 0.1 1.9 -0.2 -0.2 -0.3 -3.0 -3.2 -5.1 -3.1 -2.2 0.0 0.0 0.0 207.04 T0360.try3-opt2.repack-n 8.1 7.5 7.9 58.5 77.3 70.4 19.0 5.3 -30.1 1.2 0.9 -0.7 1.6 0.0 1.2 -0.4 -0.6 -0.6 -4.3 -3.8 -6.1 -2.7 -2.2 0.0 0.0 0.0 207.35 T0360.try5-opt1-scwrl.pd 8.6 7.9 8.0 58.7 75.6 68.8 18.7 1.2 -30.8 1.3 0.7 -0.5 5.6 0.0 0.6 -0.0 -0.0 -0.1 -3.1 -3.4 -5.1 -3.1 -2.1 0.0 0.0 0.0 207.47 T0360.try3-opt2.gromacs0 8.2 7.6 8.0 57.5 76.4 69.9 18.8 5.2 -28.0 0.8 1.8 -0.5 0.5 0.0 0.8 0.0 0.0 -0.1 -4.4 -3.8 -5.9 -2.5 -2.1 0.0 0.0 0.0 208.32 T0360.try4-opt2.gromacs0 8.3 7.9 8.1 59.0 77.2 70.1 19.2 1.1 -28.1 0.7 2.0 -0.5 0.8 0.0 0.5 0.1 0.2 0.1 -4.1 -3.6 -5.6 -2.6 -2.1 0.0 0.0 0.0 208.64 T0360.try1-opt1.pdb.gz 8.5 8.1 8.2 59.1 77.0 69.8 18.8 1.5 -29.9 1.3 0.8 -0.6 2.9 0.0 0.3 -0.0 0.0 -0.0 -3.6 -3.3 -5.2 -2.7 -2.2 0.0 0.0 0.0 208.84 T0360.try3-opt1-scwrl.pd 8.3 7.6 8.0 58.1 76.5 70.5 18.9 5.3 -31.0 1.3 0.7 -0.6 4.7 0.0 0.4 -0.2 -0.3 -0.4 -4.2 -3.6 -5.9 -2.6 -2.1 0.0 0.0 0.0 209.52 T0360.try1-opt2.gromacs0 8.3 8.1 8.3 59.0 76.7 69.6 18.8 1.7 -27.4 0.9 1.9 -0.5 0.3 0.0 0.6 0.2 0.2 0.2 -4.0 -3.4 -5.2 -2.7 -2.1 0.0 0.0 0.0 209.63 T0360.try2-opt1-scwrl.pd 8.7 7.7 8.0 59.6 75.6 69.1 18.7 1.9 -30.6 1.5 1.1 -0.5 4.3 0.1 1.9 -0.2 -0.2 -0.3 -3.0 -3.1 -5.1 -3.1 -2.2 0.0 0.0 0.0 209.79 T0360.try1-opt1-scwrl.pd 8.5 8.1 8.2 59.1 77.7 69.7 18.9 1.6 -30.1 1.3 0.8 -0.6 3.7 0.0 0.3 -0.0 0.0 -0.0 -3.7 -3.2 -5.2 -2.7 -2.2 0.0 0.0 0.0 210.08 T0360.try3-opt2.gromacs0 8.3 7.6 8.0 58.9 77.4 70.3 19.0 5.3 -27.4 0.8 1.8 -0.5 0.7 0.0 0.8 0.0 0.0 -0.1 -4.4 -3.7 -5.9 -2.5 -2.1 0.0 0.0 0.0 212.19 T0360.try2-opt2.gromacs0 8.5 7.7 8.1 59.0 75.1 68.0 18.6 1.7 -23.7 1.0 2.2 -0.4 0.6 0.1 2.0 0.3 0.4 0.3 -3.0 -3.3 -5.1 -3.1 -1.8 0.0 0.0 0.0 212.85 T0360.try2-opt2.gromacs0 8.7 7.7 8.1 58.7 75.6 68.2 18.6 1.7 -23.9 1.0 2.2 -0.4 0.7 0.1 2.0 0.3 0.4 0.3 -3.0 -3.4 -5.1 -3.1 -1.8 0.0 0.0 0.0 213.29