wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_ca bad_ byst soft bac break pre pre pre const hbon hbon hbon hbond mis cost .5 r_b _ba .5 2 ic_f hain _c pept roff _cla kbo d_a d_a d_a raint d_ge d_ge d_ge _geom sin ack ck it ide shes ne_ lph lph lph s om om_b om_b _beta g_a bon cla a2k a04 a06 ackb eta _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 10.0 3.0 2.0 5.0 10.0 10.0 5.0 20.0 2.0 150.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 T0334.try3-opt2.pdb.gz 7.5 8.4 8.5 48.0 63.4 34.3 10.8 6.6 -21.5 5.0 1.8 -1.0 3.3 0.1 10.4 1.4 1.2 1.2 155.2 -2.4 -3.5 -5.4 -7.3 0.0 325.97 T0334.try3-opt2.repack-n 7.4 8.4 8.5 48.0 63.5 34.4 10.8 6.6 -20.9 5.0 1.8 -1.0 2.8 0.1 10.4 1.4 1.2 1.2 155.3 -2.6 -3.5 -5.4 -7.3 0.0 326.09 T0334.try3-opt2.gromacs0 7.3 8.4 8.6 48.5 63.7 34.4 10.8 6.6 -17.8 6.3 2.6 -0.9 1.2 0.1 11.4 1.8 1.7 1.6 155.8 -2.6 -3.5 -5.3 -7.1 0.0 333.81 T0334.try3-opt2.gromacs0 7.5 8.4 8.6 48.2 63.5 34.4 10.8 6.6 -17.5 6.3 2.6 -0.9 1.4 0.1 11.4 1.8 1.7 1.6 155.8 -2.5 -3.5 -5.3 -7.1 0.0 333.88 T0334.try3-opt1.pdb.gz 7.5 8.4 8.5 48.7 64.4 34.7 10.8 7.1 -20.8 5.2 2.0 -0.8 5.5 0.2 14.2 1.6 1.4 1.3 161.5 -2.4 -3.4 -5.2 -6.5 0.0 343.92 T0334.try3-opt1-scwrl.pd 7.6 8.4 8.5 48.7 64.8 35.1 10.8 7.0 -23.0 5.2 2.0 -0.8 8.9 0.2 14.2 1.6 1.4 1.3 161.5 -2.5 -3.4 -5.2 -6.5 0.0 345.91 T0334.try1-opt2.pdb.gz 7.7 8.4 8.5 45.9 59.4 31.7 10.1 -0.5 -25.1 2.9 2.4 -0.9 7.5 0.2 23.9 0.8 0.7 0.7 197.4 -2.7 -3.9 -6.4 -8.6 0.0 360.24 T0334.try1-opt2.repack-n 7.7 8.4 8.5 46.8 60.0 31.7 10.1 -0.5 -23.2 2.9 2.4 -0.9 4.6 0.2 23.9 0.8 0.7 0.7 197.4 -2.8 -3.9 -6.4 -8.6 0.0 360.76 T0334.try1-opt2.gromacs0 7.7 8.4 8.5 46.4 59.7 31.8 10.2 -0.5 -16.6 8.5 3.0 -0.8 2.1 0.1 14.9 1.7 1.5 1.5 197.7 -2.8 -3.7 -6.2 -8.3 0.0 364.85 T0334.try1-opt1.pdb.gz 7.7 8.4 8.5 46.8 60.3 32.0 10.2 -0.4 -24.4 2.7 2.5 -0.8 9.1 0.2 25.9 1.2 1.1 1.1 204.1 -2.7 -3.8 -5.9 -7.8 0.0 376.03 T0334.try1-opt1-scwrl.pd 7.8 8.4 8.5 47.5 60.6 32.0 10.2 -0.4 -25.0 2.7 2.5 -0.8 9.9 0.2 25.9 1.2 1.1 1.1 204.1 -2.6 -3.8 -5.9 -7.8 0.0 377.44 T0334.try2-opt2.pdb.gz 7.7 8.4 8.5 46.8 61.0 32.1 10.2 0.1 -22.8 4.3 1.8 -0.7 4.0 0.1 8.8 1.2 1.1 1.0 240.4 -2.8 -3.9 -6.1 -7.8 0.0 393.63 T0334.try2-opt2.repack-n 7.7 8.4 8.5 47.4 61.4 32.2 10.2 0.1 -21.2 4.3 1.8 -0.7 2.4 0.1 8.8 1.2 1.1 1.0 240.4 -2.9 -3.9 -6.1 -7.8 0.0 394.47 T0334.try2-opt2.gromacs0 7.7 8.4 8.5 47.1 61.0 32.2 10.2 0.1 -18.3 4.5 2.6 -0.6 2.1 0.1 8.1 1.8 1.6 1.5 242.3 -2.9 -3.8 -6.0 -7.8 0.0 400.29 T0334.try2-opt1.pdb.gz 7.7 8.4 8.5 47.9 61.4 32.3 10.2 0.1 -22.8 4.2 2.1 -0.7 6.1 0.2 14.1 1.5 1.3 1.2 239.4 -2.7 -3.7 -5.6 -6.9 0.0 404.17 T0334.try2-opt1-scwrl.pd 7.8 8.4 8.5 47.9 61.5 32.4 10.2 0.1 -23.7 4.2 2.1 -0.7 8.3 0.2 14.1 1.5 1.3 1.2 239.3 -2.7 -3.7 -5.6 -6.9 0.0 405.68