wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac break pre pre pre hbon hbon hbond hbond mis mayb cost .5 r_b _ba .5 2 ic_f hain a_c pept roff _cla kbo d_a d_a d_a d_ge d_ge _geom _geom sin e_me ack ck it ide shes ne_ lph lph lph om om_b _beta _beta g_a tal bon cla a2k a04 a06 ackb _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 15.0 5.0 2.0 10.0 5.0 10.0 5.0 90.0 2.0 300.0 2.0 3.0 4.0 5.0 10.0 50.0 100.0 1.0 0.5 T0346.try3-opt2.pdb.gz 8.3 8.2 8.3 45.3 60.3 48.4 17.5 -1.6 -48.3 1.9 1.0 -2.2 1.3 0.0 3.8 1.6 2.3 3.1 -3.2 -3.9 -12.7 -14.8 0.0 -1.0 123.53 T0346.try3-opt1.pdb.gz 8.3 8.2 8.3 45.5 60.3 48.4 17.5 -1.6 -47.1 1.8 1.0 -2.2 2.1 0.0 3.8 1.6 2.3 3.1 -3.1 -3.8 -12.6 -14.6 0.0 -1.0 126.11 T0346.try2-opt2.pdb.gz 8.3 8.2 8.3 45.5 60.4 48.5 17.5 -1.6 -47.2 1.8 1.0 -2.2 2.1 0.0 4.7 1.5 2.3 3.1 -3.1 -3.8 -12.5 -14.7 0.0 -1.0 127.01 T0346.try3-opt2.repack-n 8.5 8.2 8.3 46.5 61.4 48.7 17.5 -1.6 -45.6 1.9 1.0 -2.2 0.8 0.0 3.8 1.6 2.3 3.1 -3.2 -3.9 -12.7 -14.8 0.0 -1.0 128.70 T0346.try2-opt1.pdb.gz 8.3 8.2 8.3 45.6 60.6 48.6 17.5 -1.6 -46.0 1.8 1.0 -2.2 3.3 0.0 5.1 1.6 2.4 3.2 -3.0 -3.8 -12.3 -14.5 0.0 -1.0 131.25 T0346.try2-opt2.repack-n 8.5 8.2 8.3 46.5 61.6 48.9 17.5 -1.6 -44.2 1.8 1.0 -2.2 1.1 0.0 4.7 1.5 2.3 3.1 -3.2 -3.8 -12.5 -14.7 0.0 -1.0 131.85 T0346.try1-opt2.pdb.gz 8.3 8.2 8.3 45.5 60.6 48.4 17.5 -1.6 -45.7 1.8 1.0 -2.2 4.2 0.0 4.8 1.6 2.4 3.1 -3.0 -3.7 -12.2 -13.9 0.0 -1.0 132.37 T0346.try3-opt2.gromacs0 8.4 8.2 8.4 45.8 60.3 48.7 17.5 -1.6 -40.4 1.2 2.0 -2.1 0.4 0.0 2.5 2.1 3.0 4.1 -3.0 -3.7 -12.1 -13.5 0.0 -0.9 135.26 T0346.try1-opt2.repack-n 8.4 8.2 8.3 46.8 62.2 48.9 17.6 -1.6 -42.8 1.8 1.0 -2.2 1.2 0.0 4.8 1.6 2.4 3.1 -3.1 -3.7 -12.2 -13.9 0.0 -1.0 135.64 T0346.try2-opt2.gromacs0 8.3 8.2 8.4 46.0 60.7 48.8 17.5 -1.6 -39.7 1.1 2.1 -2.0 0.7 0.0 2.6 2.1 3.1 4.1 -3.0 -3.7 -12.3 -14.4 0.0 -0.9 136.00 T0346.try1-opt2.gromacs0 8.4 8.2 8.4 45.9 60.9 48.8 17.5 -1.6 -38.2 1.2 2.0 -1.9 0.9 0.0 1.7 2.1 3.1 4.1 -3.0 -3.7 -12.0 -13.6 0.0 -0.9 138.24 T0346.try2-opt2.gromacs0 8.5 8.2 8.4 47.0 62.0 49.3 17.5 -1.6 -39.7 1.1 2.1 -2.0 0.4 0.0 2.6 2.1 3.1 4.1 -3.1 -3.7 -12.3 -14.4 0.0 -0.9 138.61 T0346.try3-opt2.gromacs0 8.4 8.2 8.4 46.8 61.8 49.1 17.5 -1.6 -39.8 1.2 2.0 -2.1 0.4 0.0 2.5 2.1 3.0 4.1 -3.0 -3.7 -12.1 -13.5 0.0 -0.9 138.84 T0346.try1-opt2.gromacs0 8.4 8.2 8.4 46.9 62.0 49.4 17.6 -1.6 -38.4 1.2 2.0 -1.9 0.1 0.0 1.7 2.1 3.1 4.1 -2.9 -3.7 -12.0 -13.6 0.0 -0.9 140.26 T0346.try1-opt1.pdb.gz 8.4 8.2 8.4 46.1 61.5 49.0 17.5 -1.6 -43.5 2.0 1.0 -2.1 5.3 0.0 6.0 1.6 2.4 3.2 -2.8 -3.6 -11.9 -13.4 0.0 -0.8 140.89 T0346.try3-opt1-scwrl.pd 8.5 8.2 8.3 46.8 62.6 49.3 17.5 -1.6 -48.1 1.8 1.0 -2.2 17.1 0.0 3.8 1.6 2.3 3.1 -2.9 -3.8 -12.6 -14.6 0.0 -0.9 145.06 T0346.try2-opt1-scwrl.pd 8.5 8.2 8.3 46.9 62.7 49.4 17.5 -1.6 -47.8 1.8 1.0 -2.2 14.4 0.0 5.1 1.6 2.4 3.2 -2.9 -3.8 -12.3 -14.5 0.0 -0.8 145.23 T0346.try1-opt1-scwrl.pd 8.6 8.2 8.4 46.7 62.8 49.3 17.5 -1.6 -45.9 2.0 1.0 -2.1 17.5 0.0 6.0 1.6 2.4 3.2 -2.8 -3.6 -11.9 -13.4 0.0 -0.8 153.16