wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac brea pred pred pred cons hbon hbon hbon hbond mis cost .5 r_b _ba .5 2 ic_f hain a_c pept roff _cla kbo k _alp _alp _alp trai d_ge d_ge d_ge _geom sin ack ck it ide shes ne_ ha2k ha04 ha06 nts om om_b om_b _beta g_a bon cla ackb eta _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 20.0 25.0 20.0 6.0 5.0 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 T0361.try4-opt2.pdb.gz 8.5 8.7 8.8 58.0 73.2 67.8 22.0 4.4 -34.5 0.7 1.3 -0.4 2.8 0.1 3.5 -0.6 -0.6 -0.7 -6.0 -4.1 -6.4 -0.5 0.0 0.0 205.79 T0361.try5-opt1.pdb 8.1 8.3 8.7 57.0 72.1 68.4 21.9 4.0 -35.0 0.8 0.9 -0.1 3.4 0.0 1.3 -0.6 -0.4 -0.4 -2.5 -3.6 -5.6 -0.3 0.0 0.0 206.41 T0361.try2-opt2.pdb.gz 8.0 8.3 8.7 57.0 72.3 68.4 22.0 4.1 -34.9 0.8 0.9 -0.1 3.5 0.0 1.3 -0.6 -0.4 -0.4 -2.5 -3.6 -5.6 -0.3 0.0 0.0 206.95 T0361.try4-opt1.pdb.gz 8.5 8.7 8.8 58.2 73.6 68.0 22.1 4.5 -33.8 0.8 1.3 -0.4 3.1 0.1 3.5 -0.4 -0.5 -0.5 -6.0 -4.0 -6.3 -0.5 0.0 0.0 208.59 T0361.try3-opt2.pdb.gz 8.5 8.6 8.8 58.4 73.5 68.1 22.1 4.6 -33.7 0.8 1.3 -0.4 3.0 0.1 4.1 -0.4 -0.5 -0.5 -6.1 -4.0 -6.3 -0.5 0.0 0.0 209.47 T0361.try2-opt1.pdb.gz 8.2 8.4 8.6 57.1 73.0 68.9 22.0 4.3 -34.2 0.8 0.9 -0.0 3.5 0.0 0.9 -0.4 -0.2 -0.2 -2.1 -3.6 -5.5 -0.3 0.0 0.0 210.05 T0361.try4-opt2.repack-n 8.5 8.7 8.8 60.7 75.2 68.7 22.2 4.6 -33.9 0.7 1.3 -0.4 1.7 0.1 3.5 -0.6 -0.6 -0.7 -5.8 -4.1 -6.4 -0.5 0.0 0.0 211.51 T0361.try2-opt2.repack-n 8.1 8.3 8.7 57.9 72.8 69.2 22.0 4.6 -32.4 0.8 0.9 -0.1 2.5 0.0 1.3 -0.6 -0.4 -0.4 -2.2 -3.5 -5.6 -0.3 0.0 0.0 211.63 T0361.try5-opt1-scwrl.pd 8.4 8.3 8.7 58.3 73.9 69.4 22.0 4.2 -35.0 0.8 0.9 -0.1 5.8 0.0 1.3 -0.6 -0.4 -0.4 -2.3 -3.6 -5.6 -0.3 0.0 0.0 213.72 T0361.try3-opt2.repack-n 8.6 8.6 8.8 60.5 74.9 69.1 22.2 4.7 -33.4 0.8 1.3 -0.4 1.8 0.1 4.1 -0.4 -0.5 -0.5 -5.9 -3.9 -6.3 -0.5 0.0 0.0 213.79 T0361.try2-opt2.gromacs0 8.1 8.4 8.7 58.1 72.7 68.6 22.0 4.1 -29.6 0.8 1.7 0.0 1.1 0.0 0.2 0.5 0.7 0.7 -2.3 -3.5 -5.4 -0.3 0.0 0.0 215.03 T0361.try4-opt1-scwrl.pd 8.6 8.7 8.8 60.9 75.5 69.1 22.2 4.6 -35.1 0.8 1.3 -0.4 4.5 0.1 3.5 -0.4 -0.5 -0.5 -5.8 -3.9 -6.3 -0.5 0.0 0.0 215.05 T0361.try2-opt1-scwrl.pd 8.5 8.4 8.6 59.2 73.9 69.7 22.2 4.4 -34.1 0.8 0.9 -0.0 5.9 0.0 0.9 -0.4 -0.2 -0.2 -2.2 -3.5 -5.5 -0.3 0.0 0.0 216.91 T0361.try3-opt1.pdb.gz 8.4 8.3 8.7 58.4 74.3 69.2 22.6 7.8 -32.8 0.7 1.4 -0.4 3.2 0.1 6.0 -0.5 -0.6 -0.6 -6.0 -4.0 -6.3 -0.5 0.0 0.0 217.46 T0361.try4-opt2.gromacs0 8.6 8.9 8.9 58.8 73.9 68.1 22.0 4.4 -27.0 1.5 2.4 -0.1 0.8 0.0 3.1 0.4 0.2 0.2 -5.8 -4.1 -6.2 -0.5 0.0 0.0 218.22 T0361.try2-opt2.gromacs0 8.3 8.4 8.7 58.2 73.5 69.3 22.1 4.6 -28.5 0.8 1.7 0.0 1.0 0.0 0.2 0.5 0.7 0.7 -2.2 -3.5 -5.4 -0.3 0.0 0.0 218.60 T0361.try3-opt2.gromacs0 8.5 8.8 8.9 59.1 73.9 68.3 22.1 4.5 -27.6 2.8 2.4 -0.2 0.7 0.1 3.9 0.3 0.1 0.1 -5.6 -3.9 -6.0 -0.5 0.0 0.0 220.74 T0361.try4-opt2.gromacs0 8.6 8.9 8.9 60.5 75.4 68.6 22.2 4.3 -27.6 1.5 2.4 -0.1 0.4 0.0 3.1 0.4 0.2 0.2 -5.8 -3.9 -6.2 -0.5 0.0 0.0 221.45 T0361.try1-opt2.pdb.gz 8.4 8.2 8.8 58.4 73.5 69.3 22.8 12.2 -33.6 0.6 1.2 -0.3 2.4 0.0 1.8 -0.6 -0.5 -0.5 2.6 -4.3 -7.0 -0.5 0.0 0.0 222.96 T0361.try3-opt2.gromacs0 8.6 8.8 8.9 60.9 75.4 69.0 22.2 4.5 -29.0 2.8 2.4 -0.2 0.7 0.1 3.9 0.3 0.1 0.1 -5.0 -3.8 -6.0 -0.5 0.0 0.0 224.06 T0361.try3-opt1-scwrl.pd 8.7 8.3 8.7 61.0 76.4 70.0 22.8 7.9 -35.3 0.7 1.4 -0.4 5.9 0.1 6.0 -0.5 -0.6 -0.6 -5.8 -3.9 -6.3 -0.5 0.0 0.0 224.27 T0361.try1-opt2.repack-n 8.4 8.2 8.8 60.1 75.3 69.8 22.9 12.4 -34.2 0.6 1.2 -0.3 1.5 0.0 1.8 -0.6 -0.5 -0.5 2.6 -4.3 -7.0 -0.5 0.0 0.0 225.85 T0361.try1-opt1.pdb.gz 8.3 8.2 8.8 59.1 74.4 69.5 22.8 12.4 -31.6 0.7 1.3 -0.2 4.0 0.0 2.3 -0.6 -0.6 -0.5 3.2 -4.0 -6.7 -0.4 0.0 0.0 230.31 T0361.try1-opt2.gromacs0 8.5 8.3 8.9 59.3 74.1 69.6 22.8 12.2 -29.0 1.1 2.1 -0.1 0.6 0.0 2.1 -0.1 0.0 -0.0 2.8 -4.1 -6.7 -0.5 0.0 0.0 231.96 T0361.try1-opt2.gromacs0 8.5 8.3 8.9 61.1 75.3 69.9 23.0 12.1 -30.1 1.1 2.1 -0.1 0.5 0.0 2.1 -0.1 0.0 -0.0 2.7 -4.2 -6.7 -0.5 0.0 0.0 233.91 T0361.try1-opt1-scwrl.pd 8.6 8.2 8.8 61.5 75.2 69.6 22.9 12.1 -34.0 0.7 1.3 -0.2 7.8 0.0 2.3 -0.6 -0.6 -0.5 2.4 -4.1 -6.7 -0.4 0.0 0.0 234.11