wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac break pre pre pre hbon hbon hbon hbond mis may may cost .5 r_b _ba .5 2 ic_f hain a_c pept roff _cla kbo d_a d_a d_a d_ge d_ge d_ge _geom sin be_ be_ ack ck it ide shes ne_ lph lph lph om om_b om_b _beta g_a met ssb bon cla a2k a04 a06 ackb eta _pair tom al ond e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 30.0 25.0 5.0 2.0 5.0 5.0 10.0 5.0 40.0 2.0 100.0 4.0 2.0 2.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0355.try7-opt2.pdb.gz 8.3 8.5 8.7 44.8 90.6 81.6 17.3 0.0 -26.3 2.4 2.1 -0.8 3.1 0.1 6.4 1.4 0.8 0.8 -2.7 -4.3 -7.1 -12.1 0.0 0.0 0.0 223.75 T0355.try7-opt2.repack-n 8.2 8.5 8.7 45.2 91.6 82.5 17.4 0.1 -26.0 2.4 2.1 -0.8 3.1 0.1 6.4 1.4 0.8 0.8 -2.8 -4.3 -7.1 -12.1 0.0 0.0 0.0 226.33 T0355.try6-opt2.pdb.gz 8.1 8.5 8.6 44.7 90.7 82.0 17.4 0.1 -28.2 1.3 1.8 -0.9 7.2 0.2 11.1 0.6 0.4 0.5 -2.9 -4.5 -7.0 -12.1 0.0 0.0 0.0 227.63 T0355.try7-opt1.pdb.gz 8.2 8.5 8.7 45.4 92.1 83.0 17.4 0.1 -25.6 3.1 2.3 -0.7 3.8 0.1 6.5 1.5 0.9 0.9 -2.6 -4.3 -6.9 -11.8 0.0 0.0 0.0 230.72 T0355.try6-opt2.repack-n 8.2 8.5 8.6 45.3 92.2 83.1 17.4 0.1 -27.1 1.3 1.8 -0.9 6.1 0.2 11.1 0.6 0.4 0.5 -2.9 -4.5 -7.0 -12.1 0.0 0.0 0.0 230.84 T0355.try6-opt1.pdb.gz 8.2 8.5 8.6 45.0 91.4 82.6 17.4 0.3 -27.7 1.3 1.9 -0.8 9.6 0.2 10.9 0.7 0.5 0.5 -2.8 -4.4 -7.0 -11.9 0.0 0.0 0.0 232.90 T0355.try7-opt2.gromacs0 8.3 8.5 8.8 45.2 90.8 81.9 17.3 0.0 -18.6 1.9 2.9 -0.3 0.9 0.0 6.8 3.4 1.8 1.8 -2.7 -4.2 -6.9 -11.9 0.0 0.0 0.0 235.83 T0355.try7-opt1-scwrl.pd 8.4 8.5 8.7 46.4 92.0 82.6 17.5 0.1 -28.0 3.1 2.3 -0.7 11.2 0.1 6.5 1.5 0.9 0.9 -2.6 -4.3 -6.9 -11.8 0.0 0.0 0.0 236.41 T0355.try7-opt2.gromacs0 8.3 8.5 8.8 45.5 91.6 82.5 17.4 0.1 -19.3 1.9 2.9 -0.3 1.0 0.0 6.8 3.4 1.8 1.8 -2.6 -4.2 -6.9 -11.9 0.0 0.0 0.0 236.91 T0355.try3-opt2.pdb.gz 8.1 8.4 8.6 45.4 93.3 83.8 17.6 0.5 -28.0 1.2 1.9 -0.8 9.6 0.2 11.9 0.9 0.5 0.6 -2.7 -4.4 -6.9 -11.9 0.0 0.0 0.0 237.77 T0355.try6-opt1-scwrl.pd 8.3 8.5 8.6 45.8 92.3 83.2 17.4 0.3 -29.1 1.3 1.9 -0.8 14.5 0.2 10.9 0.7 0.5 0.5 -2.7 -4.4 -7.0 -11.9 0.0 0.0 0.0 238.95 T0355.try6-opt2.gromacs0 8.2 8.5 8.7 45.6 91.5 82.3 17.4 0.1 -19.6 2.4 2.7 -0.4 2.2 0.2 9.5 2.9 1.6 1.7 -2.8 -4.3 -6.8 -11.7 0.0 0.0 0.0 239.76 T0355.try3-opt2.repack-n 8.2 8.4 8.6 46.1 94.5 84.6 17.6 0.4 -26.2 1.2 1.9 -0.8 7.2 0.2 11.9 0.9 0.5 0.6 -2.8 -4.4 -6.9 -11.9 0.0 0.0 0.0 239.77 T0355.try6-opt2.gromacs0 8.3 8.5 8.7 45.7 92.0 83.0 17.4 0.1 -19.9 2.4 2.7 -0.4 2.4 0.2 9.5 2.9 1.6 1.7 -2.7 -4.3 -6.8 -11.7 0.0 0.0 0.0 241.22 T0355.try3-opt2.gromacs0 8.1 8.4 8.6 46.1 93.9 83.9 17.6 0.5 -19.3 3.5 2.8 -0.4 3.3 0.2 10.9 2.7 1.5 1.6 -2.7 -4.2 -6.7 -11.6 0.0 0.0 0.0 248.82 T0355.try5-opt2.pdb.gz 8.7 8.6 8.9 46.2 90.1 82.0 17.4 0.2 -24.9 2.6 2.2 -0.4 9.4 0.1 15.8 2.3 0.4 0.6 -2.3 -3.9 -5.6 -8.7 0.0 0.0 0.0 249.66 T0355.try3-opt2.gromacs0 8.2 8.4 8.6 46.2 94.6 84.5 17.6 0.5 -19.1 3.5 2.8 -0.4 3.3 0.2 10.9 2.7 1.5 1.6 -2.7 -4.2 -6.7 -11.6 0.0 0.0 0.0 250.48 T0355.try5-opt2.repack-n 8.7 8.6 8.9 46.8 91.7 82.5 17.4 0.3 -23.7 2.6 2.2 -0.4 6.6 0.1 15.8 2.3 0.4 0.6 -2.3 -3.9 -5.6 -8.7 0.0 0.0 0.0 250.97 T0355.try3-opt1.pdb.gz 8.2 8.4 8.5 46.5 94.7 85.0 17.6 0.6 -27.1 1.2 2.0 -0.6 14.9 0.2 13.5 1.6 0.9 0.9 -2.6 -4.2 -6.5 -11.3 0.0 0.0 0.0 252.30 T0355.try3-opt1-scwrl.pd 8.2 8.4 8.5 46.6 94.9 84.9 17.6 0.6 -27.6 1.2 2.0 -0.6 16.0 0.2 13.5 1.6 0.9 0.9 -2.6 -4.2 -6.5 -11.3 0.0 0.0 0.0 253.37 T0355.try5-opt1.pdb.gz 8.7 8.6 9.0 46.4 91.6 83.2 17.5 0.4 -25.0 2.5 2.3 -0.4 12.5 0.1 18.9 2.6 0.4 0.6 -2.3 -4.0 -5.8 -8.7 0.0 0.0 0.0 259.01 T0355.try2-opt2.repack-n 8.6 8.6 9.0 46.9 93.2 83.3 17.5 0.4 -24.3 2.2 2.4 -0.5 10.6 0.2 20.6 2.5 0.4 0.6 -2.3 -4.0 -5.8 -8.7 0.0 0.0 0.0 261.45 T0355.try5-opt2.gromacs0 8.7 8.7 8.9 46.5 91.1 82.4 17.4 0.2 -14.8 5.1 3.3 -0.1 2.4 0.1 14.2 4.9 1.3 1.5 -2.4 -3.8 -5.5 -8.2 0.0 0.0 0.0 262.08 T0355.try2-opt2.pdb.gz 8.7 8.6 9.0 46.2 92.0 83.1 17.5 0.4 -25.8 2.2 2.4 -0.5 15.3 0.2 20.6 2.5 0.4 0.6 -2.3 -4.0 -5.8 -8.7 0.0 0.0 0.0 262.41 T0355.try5-opt2.gromacs0 8.8 8.7 8.9 46.9 92.4 82.5 17.3 0.2 -14.9 5.1 3.3 -0.1 2.7 0.1 14.2 4.9 1.3 1.5 -2.3 -3.8 -5.5 -8.2 0.0 0.0 0.0 264.29 T0355.try5-opt1-scwrl.pd 8.7 8.6 9.0 47.5 93.0 83.3 17.4 0.4 -28.0 2.5 2.3 -0.4 24.5 0.1 18.9 2.6 0.4 0.6 -2.3 -4.0 -5.8 -8.7 0.0 0.0 0.0 270.59 T0355.try2-opt2.gromacs0 8.7 8.7 8.9 46.7 92.6 83.2 17.5 0.4 -13.9 6.6 3.5 -0.1 3.5 0.1 16.4 5.1 1.4 1.5 -2.2 -3.8 -5.4 -8.1 0.0 0.0 0.0 271.12 T0355.try2-opt2.gromacs0 8.6 8.7 8.9 47.1 93.3 83.5 17.4 0.5 -14.1 6.6 3.5 -0.1 3.0 0.1 16.4 5.1 1.4 1.5 -2.3 -3.8 -5.4 -8.1 0.0 0.0 0.0 271.86 T0355.try2-opt1.pdb.gz 8.6 8.7 8.9 47.2 94.1 83.9 17.6 0.7 -26.4 2.1 2.5 -0.2 25.5 0.2 22.5 3.0 0.7 0.8 -2.3 -3.9 -5.5 -8.1 0.0 0.0 0.0 280.73 T0355.try4-opt1.pdb 8.8 8.8 9.2 46.5 92.2 83.2 17.5 -0.7 -27.1 2.3 3.0 -0.3 21.9 0.5 28.7 1.0 0.3 0.4 -2.3 -3.6 -3.8 -4.2 0.0 0.0 0.0 282.60 T0355.try2-opt1-scwrl.pd 8.6 8.7 8.9 48.0 94.6 83.9 17.6 0.7 -27.4 2.1 2.5 -0.2 27.5 0.2 22.5 3.0 0.7 0.8 -2.2 -3.9 -5.5 -8.1 0.0 0.0 0.0 283.04 T0355.try4-opt1-scwrl.pd 8.7 8.8 9.2 47.0 93.3 83.7 17.5 -0.7 -28.7 2.3 3.0 -0.3 24.5 0.5 28.7 1.0 0.3 0.4 -2.3 -3.6 -3.8 -4.2 0.0 0.0 0.0 285.43 T0355.try1-opt2.repack-n 8.5 9.0 9.4 46.6 91.7 83.1 17.5 -0.8 -25.2 1.8 3.5 -0.2 20.7 0.5 41.8 1.2 0.4 0.4 -2.4 -3.6 -4.0 -4.6 0.0 0.0 0.0 295.48 T0355.try1-opt2.pdb.gz 8.7 9.0 9.4 46.0 91.5 83.1 17.5 -0.8 -28.2 1.8 3.5 -0.2 25.1 0.5 41.8 1.2 0.4 0.4 -2.3 -3.6 -4.0 -4.6 0.0 0.0 0.0 296.30 T0355.try1-opt2.gromacs0 8.7 9.2 9.5 47.4 94.1 84.2 17.6 -0.8 -10.0 7.8 4.3 0.3 8.7 0.5 27.8 5.9 1.7 1.9 -2.2 -3.2 -3.5 -3.9 0.0 0.0 0.0 305.94 T0355.try1-opt1-scwrl.pd 8.8 9.0 9.4 47.2 94.9 83.7 17.5 -0.8 -26.3 1.4 3.3 0.2 35.4 0.5 41.2 3.9 0.9 1.0 -2.4 -3.6 -3.8 -4.5 0.0 0.0 0.0 316.93 T0355.try1-opt1.pdb.gz 8.7 9.0 9.4 47.4 94.0 83.1 17.5 -0.7 -25.8 1.4 3.3 0.2 39.0 0.5 41.2 3.9 0.9 1.0 -2.4 -3.6 -3.8 -4.5 0.0 0.0 0.0 319.60