wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft bac brea pre pre pre cons hbon hbon hbond hbond mis mayb mayb cost .5 r_b _ba .5 2 ic_f hain a_c pept roff _cla kbo k d_a d_a d_a trai d_ge d_ge _geom _geom sin e_me e_ss ack ck it ide shes ne_ lph lph lph nts om om_b _beta _beta g_a tal bond 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 5.0 5.0 10.0 5.0 20.0 2.0 50.0 2.0 2.0 2.0 15.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0319.try1-opt2.pdb.gz 9.2 8.7 8.8 44.9 62.2 53.1 18.6 -0.2 -28.2 1.9 1.1 -1.0 4.2 0.1 1.8 0.4 0.3 0.4 -6.4 -2.9 -4.7 -4.8 -8.1 0.0 0.0 -1.6 157.79 T0319.try1-opt2.repack-n 9.3 8.7 8.8 46.1 63.5 53.4 18.7 -0.2 -26.6 1.9 1.1 -1.0 2.8 0.1 1.8 0.4 0.3 0.4 -6.4 -3.1 -4.7 -4.8 -8.1 0.0 0.0 -1.6 160.94 T0319.try8-opt2.pdb.gz 8.8 8.6 8.7 45.8 63.5 55.0 19.1 1.9 -28.7 1.7 1.7 -0.8 4.9 0.1 5.0 0.3 0.3 0.3 -2.8 -2.9 -4.5 -8.1 -13.0 0.0 0.0 -1.7 163.10 T0319.try4-opt2.pdb.gz 8.9 8.8 9.1 44.8 62.8 55.4 19.4 3.3 -30.3 1.5 1.7 -0.7 4.5 0.2 4.0 0.2 0.2 0.2 -8.3 -3.2 -4.9 -5.4 -8.7 0.0 -0.4 0.0 163.32 T0319.try6-opt2.pdb.gz 8.6 8.9 9.0 44.7 62.0 54.7 19.2 4.2 -28.4 2.0 1.6 -0.1 3.5 0.0 4.0 0.4 0.4 0.4 -7.4 -3.1 -5.0 -6.2 -8.6 0.0 -0.4 0.0 164.50 T0319.try8-opt2.repack-n 8.6 8.6 8.7 46.7 64.8 55.1 19.1 1.9 -26.6 1.7 1.7 -0.8 3.1 0.1 5.0 0.3 0.3 0.3 -2.8 -3.0 -4.5 -8.1 -13.0 0.0 0.0 -1.7 165.49 T0319.try1-opt2.gromacs0 9.3 8.7 8.9 45.5 62.9 53.3 18.6 -0.2 -23.2 1.1 2.2 -0.7 1.2 0.0 1.3 1.5 1.6 1.6 -6.3 -2.9 -4.5 -4.3 -7.5 0.0 0.0 -1.6 166.58 T0319.try4-opt2.repack-n 9.2 8.8 9.1 45.1 64.1 56.0 19.5 3.3 -28.9 1.5 1.7 -0.7 4.0 0.2 4.0 0.2 0.2 0.2 -8.3 -3.1 -4.9 -5.4 -8.7 0.0 -0.4 0.0 166.75 T0319.try3-opt2.pdb.gz 8.6 8.8 8.4 46.6 63.8 52.5 18.4 2.6 -25.4 1.9 1.5 -0.2 6.5 0.0 3.8 0.8 0.6 0.6 3.4 -2.5 -4.1 -10.2 -19.2 0.0 -0.4 0.0 166.92 T0319.try1-opt2.gromacs0 9.2 8.7 8.9 46.3 63.6 53.7 18.7 -0.2 -22.4 1.1 2.2 -0.7 0.9 0.0 1.3 1.5 1.6 1.6 -6.3 -3.0 -4.5 -4.3 -7.5 0.0 0.0 -1.6 168.86 T0319.try1-opt1.pdb.gz 9.4 8.7 8.9 45.8 63.8 54.3 18.9 0.1 -26.0 1.8 0.8 -0.8 6.3 0.1 0.7 1.1 1.1 1.1 -5.8 -2.8 -4.4 -4.3 -7.7 0.0 0.0 -1.6 169.51 T0319.try3-opt2.repack-n 8.8 8.8 8.4 47.3 64.5 53.5 18.6 2.8 -23.8 1.9 1.5 -0.2 4.9 0.0 3.8 0.8 0.6 0.6 3.4 -2.5 -4.1 -10.2 -19.2 0.0 -0.4 0.0 169.83 T0319.try6-opt2.repack-n 8.9 8.9 9.0 45.7 62.8 55.1 19.2 4.2 -24.7 2.0 1.6 -0.1 2.7 0.0 4.0 0.4 0.4 0.4 -7.4 -3.1 -5.0 -6.2 -8.6 0.0 -0.4 0.0 169.91 T0319.try6-opt1.pdb.gz 8.8 8.9 9.0 45.5 62.5 55.0 19.2 4.5 -27.9 1.9 1.6 -0.1 6.4 0.0 4.0 0.7 0.7 0.7 -7.2 -3.1 -4.8 -5.9 -8.2 0.0 0.0 0.0 172.35 T0319.try4-opt1.pdb.gz 9.1 8.8 9.2 45.8 63.7 56.3 19.7 3.7 -30.0 1.6 1.6 -0.3 6.3 0.1 3.8 0.4 0.4 0.4 -7.6 -3.0 -4.6 -5.0 -7.4 0.0 0.0 0.0 172.73 T0319.try5-opt2.pdb.gz 8.7 8.9 8.7 48.2 64.2 53.5 18.9 4.2 -25.0 2.1 1.4 -0.2 5.3 0.1 3.6 0.8 0.7 0.7 3.6 -2.8 -4.4 -10.2 -17.9 0.0 0.0 0.0 173.27 T0319.try8-opt1.pdb.gz 8.8 8.8 8.8 46.9 63.8 56.5 19.7 3.2 -29.3 1.6 1.5 -0.9 7.2 0.1 4.8 0.9 1.1 1.1 -2.5 -2.9 -4.5 -7.8 -12.5 0.0 -0.5 0.0 173.67 T0319.try1-opt1-scwrl.pd 9.3 8.7 8.9 46.6 65.7 54.6 18.8 0.1 -28.9 1.8 0.8 -0.8 9.6 0.1 0.7 1.1 1.1 1.1 -5.8 -2.8 -4.4 -4.3 -7.7 0.0 -0.5 0.0 173.84 T0319.try8-opt1-scwrl.pd 8.7 8.8 8.8 47.0 64.3 56.6 19.7 3.2 -29.1 1.6 1.5 -0.9 7.2 0.1 4.8 0.9 1.1 1.1 -2.4 -2.9 -4.5 -7.8 -12.5 0.0 -0.5 0.0 174.53 T0319.try4-opt1-scwrl.pd 9.1 8.8 9.2 45.6 64.3 56.6 19.8 3.7 -29.3 1.6 1.6 -0.3 6.8 0.1 3.8 0.4 0.4 0.4 -7.6 -3.1 -4.6 -5.0 -7.4 0.0 -0.2 0.0 174.59 T0319.try6-opt1-scwrl.pd 8.8 8.9 9.0 47.3 64.0 55.5 19.2 4.5 -28.6 1.9 1.6 -0.1 6.6 0.0 4.0 0.7 0.7 0.7 -7.2 -3.2 -4.8 -5.9 -8.2 0.0 0.0 0.0 175.52 T0319.try4-opt2.gromacs0 8.9 8.9 9.2 45.2 63.3 55.5 19.4 3.3 -21.9 2.6 2.4 0.1 1.1 0.0 3.1 1.4 1.4 1.5 -7.7 -3.3 -4.8 -5.2 -8.3 0.0 -0.4 0.0 175.98 T0319.try5-opt2.repack-n 8.9 8.9 8.7 49.0 65.3 53.9 19.0 4.3 -21.9 2.1 1.4 -0.2 3.9 0.1 3.6 0.8 0.7 0.7 3.7 -2.7 -4.4 -10.2 -17.9 0.0 0.0 0.0 177.71 T0319.try9-opt2.pdb.gz 8.8 8.5 8.7 46.5 64.2 55.2 19.1 0.9 -27.5 2.2 2.0 -0.5 5.7 0.1 6.2 0.4 0.5 0.4 -3.1 -2.4 -3.8 -5.8 -8.1 0.0 0.0 0.0 178.04 T0319.try3-opt1.pdb.gz 8.7 8.9 8.5 47.9 65.1 53.1 18.5 2.8 -24.0 2.1 1.4 -0.3 7.6 0.0 3.7 1.7 1.4 1.4 4.1 -2.3 -3.9 -10.1 -18.2 0.0 0.0 0.0 178.18 T0319.try8-opt2.gromacs0 8.8 8.6 8.8 46.2 63.9 55.2 19.1 1.9 -18.3 1.7 2.6 -0.7 1.1 0.1 3.6 2.2 2.4 2.3 -2.4 -3.0 -4.3 -7.5 -12.0 0.0 0.0 -1.6 178.54 T0319.try2-opt2.pdb.gz 8.7 8.9 9.0 46.7 62.8 53.4 18.9 2.9 -25.7 2.9 1.4 0.3 6.9 0.1 5.7 1.0 1.2 1.2 3.7 -2.8 -4.4 -9.1 -14.5 0.0 0.0 0.0 179.17 T0319.try3-opt1-scwrl.pd 8.8 8.9 8.5 48.1 65.2 53.2 18.6 2.8 -25.2 2.1 1.4 -0.3 9.5 0.0 3.7 1.7 1.4 1.4 4.1 -2.3 -3.9 -10.1 -18.2 0.0 0.0 0.0 179.24 T0319.try6-opt2.gromacs0 8.6 9.1 9.0 45.1 62.5 54.8 19.1 4.3 -20.0 2.6 2.8 0.4 0.9 0.1 4.8 1.7 1.8 1.8 -7.3 -3.1 -4.8 -5.9 -8.8 0.0 -0.5 0.0 179.27 T0319.try9-opt2.repack-n 8.6 8.5 8.7 47.5 64.1 55.5 19.1 0.8 -25.7 2.2 2.0 -0.5 4.3 0.1 6.2 0.4 0.5 0.4 -2.4 -2.4 -3.8 -5.8 -8.1 0.0 0.0 0.0 180.28 T0319.try7-opt2.pdb.gz 9.0 9.0 9.0 45.0 64.4 56.8 19.8 4.5 -30.3 1.7 1.1 -0.6 2.8 0.1 0.9 1.2 1.1 1.1 -2.9 -2.8 -4.1 -2.7 -2.8 0.0 0.0 0.0 181.45 T0319.try12-opt2.pdb.gz 9.2 8.7 8.7 45.1 61.4 51.9 18.1 -0.6 -23.9 1.6 1.7 -0.5 6.4 0.1 7.6 1.3 1.4 1.4 9.2 -2.2 -3.2 -7.2 -14.3 0.0 -0.4 0.0 181.86 T0319.try2-opt2.repack-n 8.8 8.9 9.0 47.6 64.2 54.2 18.9 2.8 -24.8 2.9 1.4 0.3 6.2 0.1 5.7 1.0 1.2 1.2 3.7 -2.9 -4.4 -9.1 -14.5 0.0 0.0 0.0 182.48 T0319.try3-opt2.gromacs0 8.7 8.9 8.7 47.0 64.3 52.7 18.4 2.6 -16.1 1.4 2.6 -0.1 1.4 0.1 2.5 3.7 3.6 3.6 3.6 -2.6 -4.0 -10.0 -18.4 0.0 -0.3 0.0 182.50 T0319.try5-opt1.pdb.gz 8.7 9.0 8.7 49.8 65.3 54.1 19.0 4.4 -23.4 2.4 1.4 -0.1 6.2 0.1 3.6 1.2 1.0 1.0 4.3 -2.5 -4.2 -9.8 -17.5 0.0 0.0 0.0 182.72 T0319.try5-opt1-scwrl.pd 8.8 9.0 8.7 49.3 65.2 54.0 19.0 4.3 -24.3 2.4 1.4 -0.1 7.9 0.1 3.6 1.2 1.0 1.0 4.5 -2.5 -4.2 -9.8 -17.5 0.0 0.0 0.0 183.02 T0319.try3-opt2.gromacs0 8.7 8.9 8.7 47.3 65.1 53.5 18.6 2.7 -16.4 1.4 2.6 -0.1 1.3 0.1 2.5 3.7 3.6 3.6 3.6 -2.5 -4.0 -10.0 -18.4 0.0 -0.3 0.0 184.33 T0319.try10-opt2.pdb.gz 7.9 8.4 8.5 47.2 67.8 57.9 20.5 6.8 -28.2 1.4 1.5 -1.1 5.1 0.1 3.0 0.7 0.6 0.6 -5.0 -2.2 -2.9 -4.0 -6.8 0.0 -0.5 -1.6 185.86 T0319.try12-opt2.repack- 9.3 8.7 8.7 45.2 62.4 52.8 18.3 -0.5 -20.9 1.6 1.7 -0.5 4.6 0.1 7.6 1.3 1.4 1.4 9.3 -2.0 -3.2 -7.2 -14.3 0.0 -0.4 0.0 185.88 T0319.try7-opt2.repack-n 9.1 9.0 9.0 46.8 65.9 57.6 19.9 4.5 -28.4 1.7 1.1 -0.6 1.4 0.1 0.9 1.2 1.1 1.1 -2.9 -2.7 -4.1 -2.7 -2.8 0.0 0.0 0.0 186.36 T0319.try5-opt2.gromacs0 8.8 9.1 8.9 48.4 64.6 53.9 18.9 4.2 -15.6 1.7 2.5 0.1 1.4 0.1 2.5 3.3 3.1 3.1 4.4 -2.8 -4.3 -10.2 -17.9 0.0 0.0 0.0 188.26 T0319.try7-opt1.pdb.gz 9.1 9.0 9.0 46.4 65.7 57.6 20.0 4.9 -29.1 2.0 1.0 -0.6 3.5 0.1 0.8 1.4 1.4 1.4 -2.7 -2.6 -4.0 -2.5 -2.8 0.0 0.0 0.0 189.05 T0319.try9-opt1.pdb.gz 8.8 8.5 8.6 47.4 65.6 55.8 19.2 1.0 -25.2 2.2 1.9 -0.1 7.4 0.1 5.7 1.3 1.3 1.2 -1.9 -2.2 -3.7 -5.6 -7.9 0.0 0.0 0.0 189.54 T0319.try10-opt2.repack- 7.8 8.4 8.5 48.0 69.5 58.7 20.6 6.8 -26.4 1.4 1.5 -1.1 4.8 0.1 3.0 0.7 0.6 0.6 -5.0 -1.9 -2.9 -4.0 -6.8 0.0 -0.5 -1.6 190.72 T0319.try7-opt2.gromacs0 9.1 8.9 9.1 45.8 64.9 57.0 19.8 4.5 -24.5 0.9 2.1 -0.4 0.5 0.1 1.4 2.1 2.1 2.1 -2.7 -2.8 -3.9 -2.2 -2.7 0.0 0.0 0.0 191.13 T0319.try2-opt1.pdb.gz 8.8 8.8 9.0 47.4 63.6 53.8 19.0 3.0 -20.9 2.4 1.4 1.1 8.4 0.1 6.1 1.7 1.8 1.8 3.9 -2.6 -4.2 -8.8 -14.3 0.0 0.0 0.0 191.47 T0319.try9-opt1-scwrl.pd 8.7 8.5 8.6 47.9 67.1 55.9 19.2 0.9 -25.8 2.2 1.9 -0.1 8.6 0.1 5.7 1.3 1.3 1.2 -1.9 -2.4 -3.7 -5.6 -7.9 0.0 0.0 0.0 191.78 T0319.try7-opt1-scwrl.pd 9.0 9.0 9.0 47.4 66.3 57.7 20.1 4.8 -30.0 2.0 1.0 -0.6 6.0 0.1 0.8 1.4 1.4 1.4 -2.6 -2.6 -4.0 -2.5 -2.8 0.0 0.0 0.0 192.19 T0319.try10-opt1.pdb.gz 8.0 8.6 8.6 47.8 69.0 58.6 20.6 7.2 -26.4 1.5 1.5 -0.9 7.5 0.2 2.4 1.4 1.2 1.3 -4.6 -1.8 -2.7 -3.8 -6.8 0.0 -0.5 -1.6 196.13 T0319.try2-opt1-scwrl.pd 9.2 8.8 9.0 48.7 64.7 54.8 19.0 3.0 -23.3 2.4 1.4 1.1 12.3 0.1 6.1 1.7 1.8 1.8 3.8 -2.7 -4.2 -8.8 -14.3 0.0 0.0 0.0 196.54 T0319.try10-opt2.gromacs 8.0 8.4 8.6 47.7 68.6 58.2 20.5 6.8 -20.1 1.3 2.3 -0.5 1.4 0.1 2.2 2.1 2.1 2.1 -5.0 -2.1 -2.8 -3.8 -6.5 0.0 -0.5 -1.6 197.48 T0319.try10-opt2.gromacs 7.9 8.4 8.6 47.9 69.6 58.6 20.6 7.0 -19.7 1.3 2.3 -0.5 1.4 0.1 2.2 2.1 2.1 2.1 -5.1 -2.0 -2.8 -3.8 -6.5 0.0 -0.5 -1.6 199.75 T0319.try9-opt2.gromacs0 8.8 8.6 8.6 47.6 64.7 55.3 19.1 0.9 -11.9 2.0 2.8 0.5 1.4 0.0 4.9 2.7 2.6 2.5 -2.4 -2.4 -3.5 -5.5 -7.3 0.0 0.0 0.0 199.98 T0319.try10-opt1-scwrl.p 7.8 8.6 8.6 48.5 69.9 58.7 20.7 7.2 -27.9 1.5 1.5 -0.9 10.1 0.2 2.4 1.4 1.2 1.3 -4.7 -1.8 -2.7 -3.8 -6.8 0.0 -0.5 0.0 200.37 T0319.try11-opt2.pdb.gz 9.0 9.2 9.0 47.3 62.8 53.4 18.9 3.4 -27.2 2.0 2.6 -0.4 6.5 0.3 8.5 0.8 0.8 0.8 14.6 -2.5 -3.7 -5.8 -9.5 0.0 -0.5 0.0 200.48 T0319.try12-opt1.pdb.gz 9.4 8.8 8.9 46.9 64.3 55.0 18.6 0.2 -22.5 2.3 1.4 -0.1 8.9 0.2 6.1 2.0 2.0 2.0 9.5 -1.9 -2.9 -6.4 -11.9 0.0 -0.1 -0.3 200.49 T0319.try12-opt1-scwrl.p 9.5 8.8 8.9 47.5 64.3 55.0 18.6 0.2 -23.0 2.3 1.4 -0.1 10.2 0.2 6.1 2.0 2.0 2.0 9.6 -1.9 -2.9 -6.4 -11.9 0.0 -0.1 -0.3 201.80 T0319.try12-opt2.gromacs 9.2 8.9 8.8 45.9 62.2 52.0 18.1 -0.6 -8.8 1.9 3.2 0.0 2.0 0.1 6.3 3.2 3.3 3.3 9.2 -2.2 -3.0 -7.1 -13.9 0.0 -0.3 0.0 201.92 T0319.try11-opt2.repack- 9.0 9.2 9.0 47.5 64.1 53.8 19.0 3.4 -25.7 2.0 2.6 -0.4 4.9 0.3 8.5 0.8 0.8 0.8 14.6 -2.3 -3.7 -5.8 -9.5 0.0 -0.5 0.0 202.35 T0319.try12-opt2.gromacs 9.1 8.9 8.8 45.5 62.4 52.9 18.3 -0.5 -8.9 1.9 3.2 0.0 1.7 0.1 6.3 3.2 3.3 3.3 9.1 -2.0 -3.0 -7.1 -13.9 0.0 -0.3 0.0 202.46 T0319.try2-opt2.gromacs0 9.0 9.0 9.0 48.0 63.3 53.6 18.9 2.9 -12.8 4.5 3.1 1.3 1.5 0.2 5.8 3.6 3.9 3.8 4.6 -2.7 -4.1 -8.5 -13.2 0.0 0.0 0.0 204.78 T0319.try2-opt2.gromacs0 8.7 9.0 9.0 47.8 63.3 53.4 18.9 2.9 -11.8 4.5 3.1 1.3 1.4 0.2 5.8 3.6 3.9 3.8 4.5 -2.7 -4.1 -8.5 -13.2 0.0 0.0 0.0 204.92 T0319.try11-opt1.pdb.gz 9.3 9.2 9.2 48.9 65.5 54.8 19.1 3.3 -26.2 1.7 2.6 -0.2 8.7 0.3 9.0 2.0 2.0 2.1 14.6 -2.4 -3.6 -5.2 -7.1 0.0 -0.5 0.0 216.95 T0319.try11-opt2.gromacs 9.0 9.0 9.1 48.0 63.3 53.9 19.0 3.4 -13.3 1.9 3.4 0.2 1.4 0.1 7.0 3.3 3.4 3.4 14.4 -2.4 -3.4 -5.2 -7.6 0.0 -0.5 0.0 220.84 T0319.try11-opt2.gromacs 9.0 9.0 9.1 47.9 63.9 54.2 19.0 3.3 -13.6 1.9 3.4 0.2 1.3 0.1 7.0 3.3 3.4 3.4 14.4 -2.3 -3.4 -5.2 -7.6 0.0 -0.5 0.0 221.27 T0319.try11-opt1-scwrl.p 9.1 9.2 9.2 49.5 67.8 55.2 19.1 3.3 -27.3 1.7 2.6 -0.2 13.3 0.3 9.0 2.0 2.0 2.1 14.6 -2.4 -3.6 -5.2 -7.1 0.0 0.0 0.0 224.33