wet6 near way_ dry5 dry6. dry8 dry1 pho sidec n_c bad_ byst soft bac brea pre pre pre cons hbon hbon hbon hbond missi mayb may cost .5 _bac back 5 2 bic hain a_c pept roff _cla kbo k d_a d_a d_a trai d_ge d_ge d_ge _geom ng_at e_me be_ kbon _fi ide shes ne_ lph lph lph nts om om_b om_b _beta oms tal ssb e t cla a2k a04 a06 ackb eta _pair ond she one 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 50.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0320.try9-opt2.pdb.gz 8.1 8.4 8.7 45.6 60.5 52.0 18.1 3.1 -24.9 1.4 1.7 -0.3 5.1 0.2 6.7 0.6 0.5 0.3 0.0 -2.7 -4.1 -5.1 -7.6 0.0 0.0 0.0 176.30 T0320.try4-opt2.pdb.gz 8.1 8.3 8.5 45.3 61.1 52.8 18.5 1.9 -22.9 1.7 1.3 -0.3 5.4 0.2 3.3 0.9 0.8 0.7 0.0 -2.7 -4.1 -4.2 -6.3 0.0 0.0 0.0 178.26 T0320.try4-opt2.repack-n 8.2 8.3 8.5 46.1 61.8 53.2 18.5 1.9 -23.2 1.7 1.3 -0.3 4.3 0.2 3.3 0.9 0.8 0.7 0.0 -2.6 -4.1 -4.2 -6.3 0.0 0.0 0.0 179.21 T0320.try9-opt2.repack-n 8.3 8.4 8.7 47.0 61.9 52.5 18.2 3.1 -24.3 1.4 1.7 -0.3 4.2 0.2 6.7 0.6 0.5 0.3 0.0 -2.8 -4.1 -5.1 -7.6 0.0 0.0 0.0 179.33 T0320.try7-opt2.pdb.gz 8.0 8.5 8.6 46.7 61.7 52.8 18.2 3.2 -25.1 1.8 1.4 -0.3 6.0 0.2 3.7 0.7 0.6 0.5 0.0 -2.4 -3.7 -3.6 -6.4 0.0 0.0 0.0 180.78 T0320.try9-opt1.pdb.gz 8.1 8.5 8.6 46.4 61.1 52.5 18.2 3.3 -23.6 1.3 1.6 -0.3 5.9 0.2 6.5 0.9 0.9 0.7 0.0 -2.6 -4.0 -4.9 -7.3 0.0 0.0 0.0 181.76 T0320.try7-opt2.repack-n 8.1 8.5 8.6 47.6 62.5 53.3 18.3 3.3 -25.0 1.8 1.4 -0.3 4.7 0.2 3.7 0.7 0.6 0.5 0.0 -2.3 -3.7 -3.6 -6.4 0.0 0.0 0.0 182.25 T0320.try6-opt2.pdb.gz 7.9 8.4 8.5 46.5 60.8 52.3 18.3 5.8 -23.1 1.8 1.5 -0.4 5.5 0.2 4.8 0.8 0.7 0.6 0.0 -2.6 -3.9 -4.5 -7.0 0.0 0.0 0.0 182.84 T0320.try4-opt1.pdb.gz 8.1 8.4 8.5 46.0 61.8 53.5 18.7 2.3 -22.4 2.0 1.3 -0.3 6.8 0.3 3.2 1.0 1.0 0.8 0.0 -2.6 -4.1 -4.1 -6.1 0.0 0.0 0.0 184.04 T0320.try11-opt1.pdb 8.1 8.4 8.5 47.1 62.3 53.7 18.6 3.1 -23.6 1.6 1.4 -0.4 5.4 0.2 4.8 1.2 1.1 0.9 0.0 -2.4 -3.6 -4.4 -6.6 0.0 0.0 0.0 185.45 T0320.try6-opt2.repack-n 8.1 8.4 8.5 47.5 61.7 52.7 18.4 5.8 -22.3 1.8 1.5 -0.4 4.9 0.2 4.8 0.8 0.7 0.6 0.0 -2.5 -3.9 -4.5 -7.0 0.0 0.0 0.0 185.77 T0320.try6-opt1.pdb.gz 7.9 8.4 8.5 46.7 61.3 52.8 18.4 6.2 -22.3 1.5 1.5 -0.4 6.0 0.3 5.7 1.0 0.9 0.7 0.0 -2.5 -3.8 -4.4 -6.8 0.0 0.0 0.0 187.66 T0320.try4-opt2.gromacs0 8.1 8.4 8.5 45.5 61.4 52.9 18.5 1.9 -16.1 2.6 2.4 0.1 1.6 0.2 3.6 2.0 1.9 1.7 0.0 -2.7 -4.0 -4.0 -6.3 0.0 0.0 0.0 188.06 T0320.try7-opt1.pdb.gz 8.0 8.5 8.6 47.5 63.0 54.0 18.4 4.2 -23.6 1.7 1.3 -0.2 7.1 0.2 3.6 0.9 0.9 0.7 0.0 -2.5 -3.7 -3.4 -6.1 0.0 0.0 0.0 189.08 T0320.try9-opt2.gromacs0 8.2 8.5 8.7 46.1 60.9 52.0 18.1 3.1 -15.4 3.1 2.8 0.0 2.5 0.3 5.0 1.9 1.8 1.7 0.0 -2.6 -4.0 -4.8 -7.0 0.0 0.0 0.0 190.97 T0320.try12-opt1.pdb 8.0 8.6 8.6 47.8 62.5 53.6 18.6 4.5 -22.5 1.8 1.5 -0.3 6.8 0.2 5.6 1.0 1.0 0.7 0.0 -2.4 -3.5 -4.0 -6.8 0.0 0.0 0.0 191.47 T0320.try3-opt2.repack-n 8.5 8.6 8.7 47.5 61.8 52.7 18.2 2.2 -21.8 1.5 1.4 -0.5 7.6 0.4 4.3 1.2 1.2 1.0 0.0 -2.4 -3.3 -2.9 -3.8 0.0 0.0 0.0 192.34 T0320.try7-opt2.gromacs0 8.0 8.6 8.5 47.0 62.1 52.8 18.2 3.2 -16.1 2.8 2.4 -0.1 1.7 0.1 3.0 2.1 2.1 1.9 0.0 -2.5 -3.6 -3.5 -6.1 0.0 0.0 0.0 192.78 T0320.try3-opt2.pdb.gz 8.4 8.6 8.7 47.0 61.7 52.5 18.2 2.2 -21.7 1.5 1.4 -0.5 9.5 0.4 4.3 1.2 1.2 1.0 0.0 -2.3 -3.3 -2.9 -3.8 0.0 0.0 0.0 193.53 T0320.try10-opt2.pdb.gz 8.4 9.0 9.1 46.4 63.3 55.4 18.9 5.0 -24.7 1.4 1.6 -0.4 6.2 0.1 2.8 0.7 0.7 1.1 0.0 -2.3 -3.4 -2.6 -3.1 0.0 0.0 0.0 193.64 T0320.try9-opt1-scwrl.pd 8.4 8.5 8.6 48.8 63.8 53.8 18.3 3.2 -26.6 1.3 1.6 -0.3 15.0 0.2 6.5 0.9 0.9 0.7 0.0 -2.6 -4.0 -4.9 -7.3 0.0 0.0 0.0 194.67 T0320.try1-opt2.pdb.gz 8.3 8.9 9.0 47.5 63.0 53.8 18.7 3.6 -23.0 1.8 1.7 -0.5 8.0 0.3 6.9 1.0 0.9 0.9 0.0 -2.0 -3.1 -4.5 -5.4 0.0 -0.5 0.0 195.39 T0320.try4-opt1-scwrl.pd 8.5 8.4 8.5 48.2 64.4 55.1 18.7 2.3 -26.0 2.0 1.3 -0.3 15.0 0.3 3.2 1.0 1.0 0.8 0.0 -2.6 -4.1 -4.1 -6.1 0.0 0.0 0.0 195.40 T0320.try7-opt1-scwrl.pd 8.1 8.5 8.6 48.8 64.8 54.8 18.5 4.1 -26.3 1.7 1.3 -0.2 12.4 0.2 3.6 0.9 0.9 0.7 0.0 -2.3 -3.7 -3.4 -6.1 0.0 0.0 0.0 195.90 T0320.try12-opt1-scwrl.p 8.0 8.6 8.6 48.9 63.8 53.7 18.6 4.6 -25.1 1.8 1.5 -0.3 11.6 0.2 5.6 1.0 1.0 0.7 0.0 -2.2 -3.5 -4.0 -6.8 0.0 0.0 0.0 196.41 T0320.try6-opt1-scwrl.pd 8.2 8.4 8.5 48.5 62.7 53.4 18.4 6.1 -25.1 1.5 1.5 -0.4 13.5 0.3 5.7 1.0 0.9 0.7 0.0 -2.4 -3.8 -4.4 -6.8 0.0 0.0 0.0 196.48 T0320.try10-opt2.repack- 8.2 9.0 9.1 47.4 64.6 55.8 19.0 5.0 -22.7 1.4 1.6 -0.4 4.5 0.1 2.8 0.7 0.7 1.1 0.0 -2.3 -3.4 -2.6 -3.1 0.0 0.0 0.0 196.63 T0320.try6-opt2.gromacs0 8.0 8.5 8.6 47.2 61.1 52.4 18.3 5.8 -14.0 2.9 2.6 -0.3 1.9 0.2 4.0 2.3 2.2 2.0 0.0 -2.6 -3.7 -4.2 -6.6 0.0 0.0 0.0 196.65 T0320.try11-opt1-scwrl.p 8.4 8.4 8.5 49.3 64.7 55.2 18.6 2.9 -26.0 1.6 1.4 -0.4 13.1 0.2 4.8 1.2 1.1 0.9 0.0 -2.2 -3.6 -4.4 -6.6 0.0 0.0 0.0 196.99 T0320.try1-opt2.repack-n 8.4 8.9 9.0 48.0 63.9 54.6 18.7 3.7 -21.8 1.8 1.7 -0.5 6.1 0.3 6.9 1.0 0.9 0.9 0.0 -2.0 -3.1 -4.5 -5.4 0.0 -0.5 0.0 197.06 T0320.try5-opt2.pdb.gz 8.1 8.7 8.9 47.1 65.4 56.5 19.7 7.0 -26.7 1.2 1.0 -0.6 4.0 0.1 0.9 1.4 1.4 1.6 0.0 -2.6 -3.7 -1.0 -1.3 0.0 0.0 0.0 197.17 T0320.try3-opt2.gromacs0 8.4 8.6 8.8 47.3 61.9 52.5 18.2 2.2 -15.7 3.5 2.8 -0.6 2.9 0.4 4.2 2.0 1.9 1.7 0.0 -2.3 -3.2 -2.7 -3.6 0.0 0.0 0.0 199.24 T0320.try5-opt2.repack-n 8.1 8.7 8.9 48.4 66.3 57.0 19.8 7.1 -25.8 1.2 1.0 -0.6 3.1 0.1 0.9 1.4 1.4 1.6 0.0 -2.5 -3.7 -1.0 -1.3 0.0 0.0 0.0 200.17 T0320.try10-opt2.gromacs 8.4 9.0 9.1 46.8 63.8 55.5 18.9 5.0 -18.9 1.3 2.7 -0.4 1.8 0.1 3.1 1.7 1.8 2.3 0.0 -2.4 -3.4 -2.6 -3.0 0.0 0.0 0.0 200.58 T0320.try10-opt1.pdb.gz 8.5 9.0 9.1 47.1 64.8 56.1 19.2 5.4 -24.1 1.2 1.6 -0.1 8.7 0.2 2.1 1.1 1.2 1.5 0.0 -2.2 -3.3 -2.4 -2.8 0.0 0.0 0.0 201.58 T0320.try5-opt2.gromacs0 8.1 8.7 8.8 47.5 65.4 56.6 19.7 7.0 -22.9 1.2 2.1 -0.6 1.0 0.0 1.4 2.0 2.0 2.2 0.0 -2.6 -3.7 -0.9 -1.3 0.0 0.0 0.0 201.67 T0320.try5-opt1.pdb.gz 8.1 8.7 8.8 48.0 66.9 57.7 20.0 7.4 -26.1 1.1 1.0 -0.6 5.1 0.1 0.8 1.6 1.7 1.8 0.0 -2.5 -3.6 -0.9 -1.3 0.0 0.0 0.0 203.86 T0320.try10-opt1-scwrl.p 8.5 9.0 9.1 47.6 65.5 56.3 19.1 5.4 -24.7 1.2 1.6 -0.1 11.2 0.2 2.1 1.1 1.2 1.5 0.0 -2.2 -3.3 -2.4 -2.8 0.0 0.0 0.0 204.83 T0320.try1-opt1.pdb.gz 8.4 8.8 8.9 48.8 64.4 54.7 19.1 4.1 -21.4 2.4 1.5 -0.3 9.7 0.3 6.8 1.4 1.2 1.2 0.0 -2.0 -3.0 -4.4 -5.2 0.0 0.0 0.0 205.32 T0320.try5-opt1-scwrl.pd 8.1 8.7 8.8 48.9 67.5 57.9 20.1 7.5 -26.5 1.1 1.0 -0.6 5.4 0.1 0.8 1.6 1.7 1.8 0.0 -2.4 -3.6 -0.9 -1.3 0.0 0.0 0.0 205.58 T0320.try3-opt1.pdb.gz 8.4 8.6 8.8 48.6 63.7 53.9 18.5 3.0 -19.6 1.3 1.4 -0.3 12.4 0.4 5.0 1.7 1.6 1.4 0.0 -2.2 -3.3 -2.7 -3.5 0.0 0.0 0.0 207.19 T0320.try1-opt1-scwrl.pd 8.5 8.8 8.9 49.2 64.9 55.0 19.0 4.0 -22.9 2.4 1.5 -0.3 13.7 0.3 6.8 1.4 1.2 1.2 0.0 -1.9 -3.0 -4.4 -5.2 0.0 0.0 0.0 209.01 T0320.try3-opt1-scwrl.pd 8.4 8.6 8.8 49.3 64.6 54.4 18.4 3.1 -22.7 1.3 1.4 -0.3 15.8 0.4 5.0 1.7 1.6 1.4 0.0 -2.3 -3.3 -2.7 -3.5 0.0 0.0 0.0 209.63 T0320.try1-opt2.gromacs0 8.4 8.9 9.0 48.0 63.3 53.9 18.7 3.6 -12.7 5.5 3.0 -0.4 2.8 0.3 5.6 2.2 2.1 2.0 0.0 -2.1 -2.9 -3.9 -4.8 0.0 -0.5 0.0 209.92 chimera-try3andtry2combi 8.6 8.6 8.7 55.4 73.9 52.7 18.1 4.1 -23.3 1.5 1.5 -0.3 22.8 0.8 5.1 0.9 0.8 0.7 0.0 -2.6 -3.9 -4.8 -7.9 0.0 0.0 0.0 221.43 chimera-models.try3andtr 8.4 8.5 8.7 55.2 75.4 56.2 18.2 3.5 -23.7 1.3 1.5 -0.4 22.1 0.9 5.4 0.8 0.8 0.7 0.0 -2.7 -4.0 -4.8 -7.3 0.0 0.0 0.0 224.68 T0320.try2-opt2.pdb.gz 8.3 8.9 9.1 50.2 65.8 54.8 18.9 5.0 -18.1 4.2 2.4 -0.6 18.7 0.8 15.8 1.3 1.2 1.1 0.0 -2.1 -2.8 -2.7 -2.8 0.0 -0.5 0.0 236.97 T0320.try2-opt2.repack-n 8.7 8.9 9.1 52.1 66.9 55.5 19.0 5.0 -17.4 4.2 2.4 -0.6 14.0 0.8 15.8 1.3 1.2 1.1 0.0 -2.2 -2.8 -2.7 -2.8 0.0 -0.5 0.0 237.11 T0320.try2-opt2.gromacs0 8.4 9.0 9.1 50.0 66.7 56.0 19.0 5.0 -5.4 8.6 4.0 0.1 7.8 0.8 11.7 2.3 2.3 2.1 0.0 -2.1 -2.6 -2.3 -2.0 0.0 -0.5 0.0 248.16 T0320.try2-opt1.pdb.gz 8.8 8.9 9.1 52.1 68.3 56.6 19.3 6.1 -16.3 2.5 2.3 0.1 23.5 0.7 17.5 1.8 1.7 1.5 0.0 -2.0 -2.8 -2.6 -2.3 0.0 -0.4 0.0 254.30 T0320.try2-opt1-scwrl.pd 8.5 8.9 9.1 52.4 69.2 57.2 19.3 6.0 -18.7 2.5 2.3 0.1 25.4 0.7 17.5 1.8 1.7 1.5 0.0 -2.1 -2.8 -2.6 -2.3 0.0 0.0 0.0 255.78 chimera-try3andtry4combi 8.4 9.2 9.2 68.0 88.3 62.2 18.8 2.5 -22.9 1.6 1.5 -0.2 34.2 1.4 5.5 0.9 0.9 0.7 0.0 -2.6 -3.8 -4.7 -7.6 0.0 0.0 0.0 271.76 chimera-try3andtry5combi 10.7 12.4 13.5 89.4 122.3 95.2 26.9 0.1 -24.1 1.4 1.6 -0.3 64.2 1.5 6.1 0.7 0.7 0.6 0.0 -2.7 -4.0 -3.8 -5.7 0.0 0.0 0.0 406.62 chimera-models.pdb.gz 5.8 6.2 6.2 33.6 44.1 38.2 13.2 1.2 -16.0 1.5 29.1 -0.2 25.0 1.0 0.0 0.6 0.6 0.4 0.0 -1.9 -2.9 -2.6 -3.8 696.0 0.0 0.0 875.55 chimera-try3andtry2.pdb. 5.8 6.2 6.2 33.6 44.1 38.2 13.2 1.2 -16.0 1.5 29.1 -0.2 25.0 1.0 0.0 0.6 0.6 0.4 0.0 -1.9 -2.9 -2.6 -3.8 696.0 0.0 0.0 875.55 chimera-try3andtry4.pdb. 5.8 6.2 6.2 33.6 44.1 38.2 13.2 1.2 -16.0 1.5 29.1 -0.2 25.0 1.0 0.0 0.6 0.6 0.4 0.0 -1.9 -2.9 -2.6 -3.8 696.0 0.0 0.0 875.55 chimera-try3andtry5.pdb. 5.8 6.2 6.2 33.6 44.1 38.2 13.2 1.2 -16.0 1.5 29.1 -0.2 25.0 1.0 0.0 0.6 0.6 0.4 0.0 -1.9 -2.9 -2.6 -3.8 696.0 0.0 0.0 875.55 T0320.try3-opt2.repack-1 5.8 6.2 6.2 33.6 44.1 38.2 13.2 1.2 -16.0 1.5 29.1 -0.2 25.0 1.0 0.0 0.6 0.6 0.4 0.0 -1.9 -2.9 -2.6 -3.8 696.0 0.0 0.0 875.55