wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pred pred pred const hbon hbon hbon hbond mis cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k _alp _alp _alp raint d_ge d_ge d_ge _geom sin ack ck _fi ide shes ne_ ha2k ha04 ha06 s om om_b om_b _beta g_a bon t cla ackb eta _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 25.0 15.0 5.0 1.0 3.0 5.0 10.0 5.0 20.0 2.0 50.0 2.0 2.0 2.0 20.0 5.0 10.0 50.0 100.0 1.0 T0300.try4-opt2.pdb.gz 7.2 7.1 7.5 41.5 73.2 54.1 19.6 6.2 -20.0 0.5 0.8 -0.6 1.2 0.0 0.7 -1.1 -1.2 -1.2 -17.5 -4.4 -6.9 0.0 0.0 0.0 166.76 T0300.try3-opt2.pdb.gz 7.5 7.3 7.5 42.0 74.6 52.3 18.8 4.2 -19.6 0.5 0.8 -0.6 2.5 0.0 0.8 -0.7 -0.8 -0.8 -16.8 -4.2 -6.4 0.0 0.0 0.0 168.95 T0300.try4-opt2.repack-n 7.9 7.1 7.5 42.6 75.4 55.3 19.9 6.2 -20.8 0.5 0.8 -0.6 0.6 0.0 0.7 -1.1 -1.2 -1.2 -17.5 -4.3 -6.9 0.0 0.0 0.0 170.92 T0300.try4-opt1.pdb.gz 7.3 7.1 7.5 42.0 74.8 55.0 19.8 6.3 -19.7 0.6 0.8 -0.6 1.7 0.0 0.6 -0.9 -1.0 -1.0 -17.3 -4.3 -6.9 0.0 0.0 0.0 171.88 T0300.try7-opt2.pdb.gz 7.4 7.1 7.3 41.9 75.6 54.7 19.7 4.6 -19.8 0.4 0.9 -0.4 0.7 0.0 1.7 -1.0 -1.1 -1.1 -16.0 -4.1 -6.3 -0.4 0.0 0.0 172.07 T0300.try2-opt2.pdb.gz 7.6 7.4 7.8 42.4 75.9 53.4 19.2 5.4 -19.7 0.7 0.8 -0.8 1.2 0.0 0.6 -0.7 -0.8 -0.8 -16.7 -4.3 -6.5 0.0 0.0 0.0 172.08 T0300.try4-opt2.gromacs0 7.2 7.2 7.5 42.2 73.7 54.2 19.6 6.2 -18.2 0.4 1.5 -0.4 0.2 0.0 0.3 -0.2 -0.3 -0.3 -16.9 -4.4 -6.8 -0.0 0.0 0.0 172.50 T0300.try3-opt2.repack-n 7.5 7.3 7.5 43.1 75.6 52.9 18.9 4.3 -18.9 0.5 0.8 -0.6 2.3 0.0 0.8 -0.7 -0.8 -0.8 -16.7 -4.1 -6.4 0.0 0.0 0.0 172.57 T0300.try3-opt1.pdb.gz 7.5 7.5 7.6 42.7 75.6 52.9 18.9 4.2 -19.5 0.5 0.8 -0.6 2.9 0.1 0.5 -0.5 -0.6 -0.6 -16.3 -3.9 -6.1 0.0 0.0 0.0 173.64 T0300.try2-opt2.repack-n 8.2 7.4 7.8 42.9 77.3 54.2 19.2 5.4 -20.7 0.7 0.8 -0.8 0.7 0.0 0.6 -0.7 -0.8 -0.8 -16.3 -4.1 -6.5 0.0 0.0 0.0 174.46 T0300.try5-opt1.pdb 7.5 7.2 7.7 42.8 76.3 52.8 18.9 4.1 -18.2 0.7 0.9 -0.2 2.3 0.0 1.2 -0.7 -0.8 -0.8 -16.7 -4.1 -6.1 0.0 0.0 0.0 174.63 T0300.try7-opt2.repack-n 7.6 7.1 7.3 42.9 77.0 55.4 19.7 4.6 -20.8 0.4 0.9 -0.4 0.8 0.0 1.7 -1.0 -1.1 -1.1 -15.7 -4.0 -6.3 -0.4 0.0 0.0 174.76 T0300.try4-opt1-scwrl.pd 7.8 7.1 7.5 43.4 76.1 56.1 20.0 6.3 -20.9 0.6 0.8 -0.6 2.2 0.0 0.6 -0.9 -1.0 -1.0 -17.3 -4.2 -6.9 0.0 0.0 0.0 175.61 T0300.try3-opt2.gromacs0 7.6 7.5 7.6 42.7 75.1 52.4 18.8 4.2 -16.5 0.5 2.0 -0.5 0.7 0.0 0.5 0.0 -0.1 -0.0 -16.0 -4.1 -6.1 0.0 0.0 0.0 176.40 T0300.try3-opt1-scwrl.pd 7.8 7.5 7.6 43.9 76.3 53.2 18.9 4.2 -20.2 0.5 0.8 -0.6 4.2 0.1 0.5 -0.5 -0.6 -0.6 -16.1 -3.9 -6.1 0.0 0.0 0.0 176.82 T0300.try2-opt1.pdb.gz 8.0 7.5 7.8 42.7 76.9 54.0 19.4 5.4 -19.0 0.5 0.8 -0.7 1.2 0.0 0.5 -0.4 -0.5 -0.5 -15.9 -4.1 -6.1 0.0 0.0 0.0 177.45 T0300.try7-opt1.pdb.gz 7.6 7.1 7.3 42.8 76.5 55.4 19.9 4.7 -19.3 0.4 0.9 -0.4 1.2 0.0 1.4 -0.4 -0.5 -0.5 -15.4 -4.0 -6.1 -0.4 0.0 0.0 178.17 T0300.try6-opt1.pdb 7.6 7.4 7.9 42.9 77.8 54.4 19.4 4.2 -17.3 0.6 0.9 -0.2 2.2 0.0 1.0 -0.8 -0.9 -0.8 -17.0 -4.2 -6.2 -0.6 0.0 0.0 178.33 T0300.try5-opt1-scwrl.pd 7.7 7.2 7.7 44.2 77.3 53.3 19.1 4.1 -19.0 0.7 0.9 -0.2 3.2 0.0 1.2 -0.7 -0.8 -0.8 -16.4 -3.9 -6.1 0.0 0.0 0.0 178.49 T0300.try7-opt2.gromacs0 7.6 7.1 7.4 42.6 76.0 54.8 19.7 4.6 -17.2 0.4 1.8 -0.2 0.3 0.0 0.5 -0.0 -0.1 -0.1 -15.9 -4.0 -6.1 -0.4 0.0 0.0 178.71 T0300.try2-opt2.gromacs0 7.8 7.4 7.8 43.1 76.5 53.4 19.2 5.4 -16.8 0.5 1.7 -0.4 0.3 0.0 0.3 -0.1 -0.2 -0.2 -16.3 -4.3 -6.3 0.0 0.0 0.0 178.85 T0300.try7-opt1-scwrl.pd 7.8 7.1 7.3 43.6 77.2 55.5 20.0 4.7 -20.9 0.4 0.9 -0.4 1.7 0.0 1.4 -0.4 -0.5 -0.5 -15.2 -3.8 -6.1 -0.4 0.0 0.0 179.31 T0300.try2-opt1-scwrl.pd 8.1 7.5 7.8 43.3 77.8 54.3 19.4 5.4 -20.4 0.5 0.8 -0.7 2.8 0.0 0.5 -0.4 -0.5 -0.5 -15.9 -4.0 -6.1 0.0 0.0 0.0 179.73 T0300.try6-opt1-scwrl.pd 8.1 7.4 7.9 43.9 79.1 55.1 19.6 4.2 -18.9 0.6 0.9 -0.2 3.4 0.0 1.0 -0.8 -0.9 -0.8 -16.8 -3.8 -6.2 -0.6 0.0 0.0 182.14 rotateFromTry3attempt1.r 7.7 7.3 7.6 44.2 78.2 53.9 19.2 4.1 -17.1 0.5 0.8 -0.3 9.2 0.0 0.8 -0.6 -0.7 -0.7 -16.8 -4.0 -6.2 0.0 0.0 0.0 187.34 T0300.try1-opt2.pdb.gz 7.7 7.7 7.9 43.4 76.3 52.6 18.6 1.1 -19.4 0.6 0.9 -0.3 1.5 0.1 2.5 -0.3 -0.3 -0.3 2.0 -4.4 -6.6 -1.0 -1.9 0.0 188.28 T0300.try1-opt1.pdb.gz 8.0 7.7 7.9 43.6 76.9 53.2 18.7 1.2 -18.9 0.8 0.8 -0.1 2.5 0.1 2.5 -0.2 -0.3 -0.3 2.7 -4.2 -6.3 -0.9 -1.8 0.0 193.80 T0300.try1-opt2.repack-n 8.2 7.7 7.9 45.3 78.6 53.8 18.7 1.2 -19.5 0.6 0.9 -0.3 1.1 0.1 2.5 -0.3 -0.3 -0.3 2.0 -4.3 -6.6 -1.0 -1.9 0.0 193.99 rotateFromTry3attempt2.r 7.7 7.3 7.9 43.5 79.1 55.2 19.8 4.2 -14.2 0.5 0.8 -0.2 12.8 0.0 0.8 -0.4 -0.5 -0.5 -16.7 -4.0 -6.2 0.0 0.0 0.0 196.53 T0300.try1-opt2.gromacs0 7.9 7.8 7.9 44.0 76.6 52.7 18.6 1.1 -16.1 0.6 1.9 -0.0 0.4 0.0 1.4 1.4 1.5 1.5 2.6 -4.3 -6.3 -0.9 -1.9 0.0 198.43 T0300.try1-opt1-scwrl.pd 8.6 7.7 7.9 45.4 79.2 54.3 18.8 1.1 -20.3 0.8 0.8 -0.1 3.3 0.1 2.5 -0.2 -0.3 -0.3 2.6 -4.1 -6.3 -0.9 -1.8 0.0 198.89 rotateFromTry2attempt1.r 7.4 7.5 7.7 46.0 79.7 54.2 19.4 4.7 -17.6 0.7 0.8 -0.5 19.1 0.2 0.6 -0.5 -0.5 -0.5 -16.7 -4.1 -6.5 0.0 0.0 0.0 201.19 rotateFromTry3attempt3.r 7.5 7.2 7.9 43.8 80.0 55.8 19.6 4.8 -12.7 0.5 0.8 0.2 10.4 0.1 0.8 -0.4 -0.5 -0.5 -12.4 -4.1 -6.3 -0.2 0.0 0.0 202.59 rotateFromTry2attempt2.r 7.8 8.0 8.2 50.1 80.6 55.1 19.6 5.1 -17.4 0.7 0.8 -0.3 20.9 0.4 0.6 -0.4 -0.5 -0.5 -16.7 -4.1 -6.4 0.0 0.0 0.0 211.54