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 mayb may 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 e_me be_ ack ck _fi ide shes ne_ ha2k ha04 ha06 s om om_b om_b _beta g_a tal ssb bon t cla ackb eta _pair tom ond e she one s s WEIGHTS--> 15.0 5.0 5.0 30.0 30.0 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 20.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0329.try5-opt2.pdb.gz 8.2 8.5 8.6 88.3 88.3 64.1 17.2 1.5 -26.6 2.2 1.4 -0.9 2.6 0.1 4.1 -0.0 -0.0 -0.0 -10.5 -2.7 -4.3 -4.6 -7.5 0.0 0.0 0.0 237.54 T0329.try5-opt2.repack-n 8.2 8.5 8.6 89.8 90.0 65.4 17.2 1.5 -25.2 2.2 1.4 -0.9 1.6 0.1 4.1 -0.0 -0.0 -0.0 -10.4 -2.8 -4.3 -4.6 -7.5 0.0 0.0 0.0 242.62 T0329.try5-opt1.pdb.gz 8.3 8.5 8.6 89.7 89.4 64.9 17.2 1.5 -26.4 2.2 1.4 -1.0 3.2 0.1 4.4 -0.0 0.0 0.0 -10.1 -2.8 -4.2 -4.4 -7.2 0.0 0.0 0.0 243.28 T0329.try5-opt2.gromacs0 8.2 8.6 8.7 89.1 89.1 64.4 17.2 1.5 -21.0 1.7 2.3 -0.7 0.6 0.0 2.4 0.9 0.9 1.0 -10.4 -2.8 -4.2 -4.5 -7.4 0.0 0.0 0.0 245.70 T0329.try5-opt1-scwrl.pd 8.5 8.5 8.6 91.5 90.1 65.6 17.2 1.5 -27.9 2.2 1.4 -1.0 7.9 0.1 4.4 -0.0 0.0 0.0 -9.9 -2.7 -4.2 -4.4 -7.2 0.0 0.0 0.0 250.44 T0329.try4-opt2.pdb.gz 8.3 8.5 8.7 90.8 90.4 65.6 17.3 1.6 -26.6 1.8 1.3 -1.0 2.8 0.1 3.8 -0.0 -0.0 0.0 -3.8 -2.7 -4.0 -4.5 -7.2 0.0 0.0 0.0 251.10 T0329.try4-opt2.repack-n 8.2 8.5 8.7 90.5 91.1 66.4 17.3 1.6 -24.3 1.8 1.3 -1.0 1.5 0.1 3.8 -0.0 -0.0 0.0 -3.7 -2.6 -4.0 -4.5 -7.2 0.0 0.0 0.0 253.38 T0329.try2-opt2.pdb.gz 8.1 8.4 8.7 90.3 89.6 66.5 17.8 2.2 -26.0 1.6 1.1 -0.0 4.3 0.1 2.9 0.2 0.1 0.1 0.9 -2.9 -4.6 -4.9 -8.1 0.0 -0.3 0.0 256.10 T0329.try4-opt2.gromacs0 8.3 8.6 8.6 91.3 90.9 65.6 17.3 1.6 -20.9 1.4 2.4 -0.7 0.7 0.0 2.5 0.9 1.0 1.0 -3.9 -2.7 -3.9 -4.3 -7.0 0.0 0.0 0.0 258.69 T0329.try6-opt2.pdb.gz 8.2 8.6 8.7 91.9 92.5 67.4 17.9 1.7 -27.3 1.3 1.5 -1.1 3.5 0.0 1.3 0.3 0.3 0.4 2.9 -3.0 -4.5 -5.5 -7.4 0.0 0.0 0.0 259.51 T0329.try2-opt2.repack-n 8.3 8.4 8.7 92.2 91.5 67.4 17.9 2.2 -24.7 1.6 1.1 -0.0 2.7 0.1 2.9 0.2 0.1 0.1 0.9 -2.9 -4.6 -4.9 -8.1 0.0 -0.3 0.0 260.91 T0329.try4-opt1.pdb.gz 8.5 8.5 8.5 91.8 91.4 66.0 17.3 1.6 -24.4 1.8 1.1 -0.7 4.7 0.1 3.3 0.4 0.4 0.5 -3.8 -2.4 -3.6 -3.8 -6.1 0.0 0.0 0.0 261.25 T0329.try4-opt1-scwrl.pd 8.6 8.5 8.5 92.0 91.5 66.2 17.3 1.6 -25.2 1.8 1.1 -0.7 6.7 0.1 3.3 0.4 0.4 0.5 -3.8 -2.3 -3.6 -3.8 -6.1 0.0 0.0 0.0 263.03 T0329.try6-opt2.repack-n 8.2 8.6 8.7 93.8 93.9 68.3 17.9 1.7 -25.2 1.3 1.5 -1.1 1.8 0.0 1.3 0.3 0.3 0.4 3.1 -3.1 -4.5 -5.5 -7.4 0.0 0.0 0.0 264.29 T0329.try6-opt2.gromacs0 8.2 8.7 8.7 92.6 93.3 67.5 17.9 1.7 -23.9 1.1 2.2 -0.9 1.1 0.0 1.1 1.1 1.3 1.3 2.7 -3.0 -4.4 -5.4 -7.4 0.0 0.0 0.0 265.43 T0329.try2-opt2.gromacs0 8.1 8.4 8.8 91.3 90.4 66.9 17.9 2.2 -19.0 1.3 2.4 -0.0 1.0 0.0 2.1 1.2 1.3 1.3 1.1 -2.9 -4.7 -4.8 -8.0 0.0 0.0 0.0 266.21 T0329.try2-opt1.pdb.gz 8.3 8.4 8.8 92.5 90.7 67.3 17.9 2.2 -24.5 1.6 1.1 0.1 5.7 0.1 2.6 0.7 0.7 0.8 1.2 -2.9 -4.5 -4.9 -7.8 0.0 0.0 0.0 266.22 T0329.try6-opt1.pdb.gz 8.3 8.6 8.7 93.3 93.7 67.9 17.9 1.6 -25.9 1.2 1.6 -1.0 5.3 0.0 0.7 0.7 0.8 0.9 3.1 -2.9 -4.4 -5.0 -6.6 0.0 0.0 0.0 268.24 T0329.try2-opt1-scwrl.pd 8.3 8.4 8.8 93.3 91.6 67.6 17.9 2.2 -26.3 1.6 1.1 0.1 7.8 0.1 2.6 0.7 0.7 0.8 1.0 -2.9 -4.5 -4.9 -7.8 0.0 0.0 0.0 268.27 T0329.try3-opt2.pdb.gz 8.2 8.5 8.5 84.7 87.1 63.1 17.0 1.1 -23.6 1.9 1.9 -0.9 7.6 0.2 9.9 0.4 0.3 0.3 12.5 -2.7 -3.7 -4.5 -6.6 0.0 0.0 0.0 271.17 T0329.try6-opt1-scwrl.pd 8.4 8.6 8.7 94.3 95.3 68.7 17.9 1.6 -26.7 1.2 1.6 -1.0 5.9 0.0 0.7 0.7 0.8 0.9 3.4 -3.0 -4.4 -5.0 -6.6 0.0 0.0 0.0 272.00 T0329.try3-opt2.repack-n 8.0 8.5 8.5 87.2 88.6 64.2 17.0 1.2 -23.3 1.9 1.9 -0.9 4.3 0.2 9.9 0.4 0.3 0.3 12.5 -2.6 -3.7 -4.5 -6.6 0.0 0.0 0.0 273.26 T0329.try3-opt2.gromacs0 8.3 8.6 8.4 86.8 87.5 63.6 17.0 1.1 -14.4 5.4 3.4 -0.8 2.6 0.2 6.9 0.9 0.9 0.8 7.5 -2.7 -3.5 -4.3 -6.7 0.0 0.0 0.0 277.41 T0329.try3-opt1.pdb.gz 8.2 8.6 8.6 87.7 88.4 63.7 17.0 1.3 -24.1 1.9 1.9 -0.8 9.6 0.1 10.8 0.6 0.5 0.5 15.5 -2.6 -3.7 -4.5 -6.6 0.0 0.0 0.0 282.52 T0329.try3-opt1-scwrl.pd 8.1 8.6 8.6 89.5 89.4 64.8 17.1 1.2 -25.5 1.9 1.9 -0.8 9.7 0.1 10.8 0.6 0.5 0.5 15.4 -2.5 -3.7 -4.5 -6.6 0.0 0.0 0.0 285.14