wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac break pre pre pre cons hbon hbon hbon 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 trai d_ge d_ge d_ge _geom sin e_me ack ck it ide shes ne_ lph lph lph nts om om_b om_b _beta g_a tal 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 15.0 5.0 2.0 5.0 5.0 10.0 5.0 40.0 2.0 100.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 0.5 T0342.try2-opt2.pdb.gz 8.2 8.0 8.4 46.1 63.7 53.1 18.6 1.3 -24.0 1.7 1.5 -0.3 6.2 0.1 3.1 0.7 0.7 0.7 2.8 -2.8 -4.1 -7.5 -12.2 0.0 0.0 174.16 T0342.try3-opt2.pdb.gz 7.5 7.7 8.1 46.2 63.4 53.5 18.6 0.7 -22.1 3.5 1.5 -0.3 4.4 0.2 6.1 0.9 0.9 0.9 -1.8 -2.6 -3.9 -7.1 -11.7 0.0 0.0 174.59 T0342.try1-opt2.pdb.gz 8.3 7.8 8.1 45.8 60.9 51.6 18.1 -0.1 -24.9 1.7 1.8 -0.5 8.7 0.1 14.3 0.7 0.8 0.7 -2.3 -2.7 -4.0 -7.3 -9.9 0.0 -0.5 177.18 T0342.try3-opt2.repack-n 7.9 7.7 8.1 46.8 65.0 54.1 18.7 0.8 -21.8 3.5 1.5 -0.3 3.6 0.2 6.1 0.9 0.9 0.9 -1.5 -2.5 -3.9 -7.1 -11.7 0.0 0.0 177.67 T0342.try2-opt2.repack-n 8.1 8.0 8.4 47.5 65.2 53.5 18.6 1.5 -22.5 1.7 1.5 -0.3 5.0 0.1 3.1 0.7 0.7 0.7 2.9 -2.7 -4.1 -7.5 -12.2 0.0 0.0 178.08 T0342.try1-opt2.repack-n 8.3 7.8 8.1 46.8 62.0 52.1 18.2 0.1 -24.4 1.7 1.8 -0.5 6.8 0.1 14.3 0.7 0.8 0.7 -2.4 -2.7 -4.0 -7.3 -9.9 0.0 -0.5 178.57 T0342.try3-opt2.gromacs0 7.5 7.7 8.1 46.9 63.8 53.7 18.6 0.7 -16.7 1.9 2.6 0.1 1.3 0.1 4.5 2.0 2.1 1.9 -1.5 -2.6 -3.9 -6.8 -11.1 0.0 0.0 180.69 T0342.try2-opt2.gromacs0 8.2 8.1 8.4 46.5 64.0 53.3 18.6 1.3 -17.0 1.3 2.3 -0.1 1.4 0.1 3.9 1.6 1.8 1.7 2.9 -2.7 -3.9 -7.1 -11.5 0.0 0.0 183.03 T0342.try2-opt1.pdb.gz 8.5 8.1 8.5 47.2 65.1 53.9 18.7 1.5 -21.3 1.4 1.6 -0.3 7.5 0.1 5.2 1.1 1.3 1.3 3.7 -2.7 -3.9 -6.8 -10.7 0.0 0.0 189.02 T0342.try1-opt1.pdb.gz 8.4 7.9 8.1 46.5 62.2 52.1 18.2 0.1 -21.8 1.8 1.8 -0.3 12.9 0.1 13.1 1.2 1.2 1.1 -2.0 -2.6 -3.8 -7.0 -9.6 0.0 -0.5 189.02 T0342.try3-opt1.pdb.gz 7.6 7.7 8.1 47.2 64.9 53.9 18.7 0.7 -20.6 3.4 1.6 -0.1 9.6 0.2 7.8 1.3 1.4 1.3 -1.5 -2.3 -3.7 -6.5 -10.8 0.0 0.0 189.86 T0342.try1-opt2.gromacs0 8.3 7.9 8.0 46.4 61.4 51.7 18.1 -0.1 -14.4 5.0 3.2 -0.6 4.7 0.3 13.1 1.7 1.8 1.7 -2.4 -2.7 -3.7 -6.3 -9.5 0.0 -0.5 193.18 T0342.try2-opt1-scwrl.pd 8.5 8.1 8.5 47.5 67.1 53.8 18.7 1.6 -23.6 1.4 1.6 -0.3 15.4 0.1 5.2 1.1 1.3 1.3 3.7 -2.7 -3.9 -6.8 -10.7 0.0 0.0 197.00 T0342.try1-opt1-scwrl.pd 8.5 7.9 8.1 46.9 64.4 52.7 18.2 0.1 -24.9 1.8 1.8 -0.3 23.5 0.1 13.1 1.2 1.2 1.1 -2.2 -2.5 -3.8 -7.0 -9.6 0.0 -0.5 199.82 T0342.try3-opt1-scwrl.pd 8.0 7.7 8.1 48.4 67.5 54.2 18.8 0.6 -24.1 3.4 1.6 -0.1 18.9 0.2 7.8 1.3 1.4 1.3 -1.6 -2.3 -3.7 -6.5 -10.8 0.0 0.0 200.12