wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pre pre pre const hbon hbon hbon hbond mis may may cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k d_a d_a d_a raint d_ge d_ge d_ge _geom sin be_ be_ ack ck _fi ide shes ne_ lph lph lph s om om_b om_b _beta g_a met ssb bon t cla a2k a04 a06 ackb eta _pair tom al ond e she one 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 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0344.try3-opt2.pdb.gz 8.7 8.9 8.8 45.1 61.1 52.7 18.3 2.7 -25.2 2.1 1.6 -0.0 9.5 0.2 7.3 1.1 1.2 1.1 26.1 -2.6 -4.1 -6.0 -11.7 0.0 0.0 0.0 206.92 T0344.try3-opt2.repack-n 8.7 8.9 8.8 46.0 61.3 52.8 18.3 2.7 -23.2 2.1 1.6 -0.0 6.8 0.2 7.3 1.1 1.2 1.1 26.4 -2.6 -4.1 -6.0 -11.7 0.0 0.0 0.0 207.75 T0344.try3-opt1.pdb.gz 8.7 8.9 8.7 46.3 62.3 53.3 18.4 2.9 -23.9 2.0 1.5 0.1 11.6 0.3 7.4 1.6 1.6 1.5 30.8 -2.6 -4.1 -5.8 -10.5 0.0 0.0 0.0 220.79 T0344.try3-opt2.gromacs0 8.6 9.0 8.8 46.0 60.9 52.7 18.3 2.7 -12.7 3.7 3.2 0.4 3.1 0.2 5.9 2.5 2.4 2.3 27.3 -2.7 -4.1 -5.8 -11.3 0.0 0.0 0.0 221.51 T0344.try3-opt1-scwrl.pd 8.7 8.9 8.7 47.2 62.9 53.2 18.3 2.9 -24.8 2.0 1.5 0.1 12.5 0.3 7.4 1.6 1.6 1.5 31.0 -2.6 -4.1 -5.8 -10.5 0.0 0.0 0.0 222.29 T0344.try3-opt2.gromacs0 8.6 9.0 8.8 45.7 61.3 52.8 18.3 2.7 -11.8 3.7 3.2 0.4 3.6 0.2 5.9 2.5 2.4 2.3 27.2 -2.6 -4.1 -5.8 -11.3 0.0 0.0 0.0 223.10 T0344.try1-opt2.pdb.gz 8.3 8.7 8.7 46.5 62.6 53.7 18.6 6.8 -24.5 2.8 1.6 0.1 6.6 0.1 7.4 0.8 0.8 0.7 71.4 -2.5 -4.1 -4.9 -6.6 0.0 0.0 0.0 263.42 T0344.try1-opt2.repack-n 8.2 8.7 8.7 47.1 63.7 54.3 18.7 6.9 -23.4 2.8 1.6 0.1 5.6 0.1 7.4 0.8 0.8 0.7 71.9 -2.5 -4.1 -4.9 -6.6 0.0 0.0 0.0 266.45 T0344.try1-opt1.pdb.gz 8.4 8.6 8.8 47.5 64.1 54.7 18.9 7.1 -23.9 2.7 1.4 0.0 8.6 0.1 8.0 1.5 1.4 1.4 74.4 -2.3 -4.0 -4.7 -5.9 0.0 0.0 0.0 276.74 T0344.try1-opt1-scwrl.pd 8.4 8.6 8.8 47.9 65.0 55.0 18.9 7.2 -24.3 2.7 1.4 0.0 10.4 0.1 8.0 1.5 1.4 1.4 74.7 -2.3 -4.0 -4.7 -5.9 0.0 0.0 0.0 280.25 T0344.try1-opt2.gromacs0 8.3 8.7 8.8 47.3 63.1 53.9 18.6 6.8 -16.7 4.7 3.1 -0.1 2.9 0.2 5.7 2.8 2.8 2.7 74.5 -2.4 -3.8 -4.2 -5.6 0.0 0.0 0.0 282.03 T0344.try2-opt2.pdb.gz 8.2 8.6 8.8 46.6 65.2 56.0 19.6 5.1 -27.5 1.7 1.4 -0.5 5.2 0.2 5.5 0.8 0.9 0.8 265.4 -2.5 -4.3 -3.9 -5.3 0.0 0.0 0.0 455.99 T0344.try2-opt2.repack-n 8.3 8.6 8.8 47.2 65.9 56.2 19.7 5.2 -27.0 1.7 1.4 -0.5 3.7 0.2 5.5 0.8 0.9 0.8 265.4 -2.6 -4.3 -3.9 -5.3 0.0 0.0 0.0 456.70 T0344.try2-opt2.gromacs0 8.3 8.6 8.8 47.2 65.5 56.2 19.6 5.1 -19.0 1.5 2.5 0.3 1.2 0.1 3.8 2.2 2.4 2.1 265.2 -2.5 -4.2 -3.7 -4.4 0.0 0.0 0.0 466.92 T0344.try2-opt2.gromacs0 8.2 8.6 8.8 47.5 66.0 56.5 19.7 5.2 -19.3 1.5 2.5 0.3 0.9 0.1 3.8 2.2 2.4 2.1 265.3 -2.5 -4.2 -3.7 -4.4 0.0 0.0 0.0 467.60 T0344.try2-opt1.pdb.gz 8.3 8.5 8.8 47.8 66.3 56.8 19.8 5.7 -24.7 1.7 1.4 0.0 6.1 0.2 4.8 1.5 1.7 1.4 271.2 -2.5 -4.1 -3.5 -5.0 0.0 0.0 0.0 472.14 T0344.try2-opt1-scwrl.pd 8.3 8.5 8.8 48.2 66.9 57.0 19.8 5.7 -25.9 1.7 1.4 0.0 7.3 0.2 4.8 1.5 1.7 1.4 271.2 -2.5 -4.1 -3.5 -5.0 0.0 0.0 0.0 473.33