wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pred pred pred constr hbon hbon hbon hbond mis cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k _alp _alp _alp aints d_ge d_ge d_ge _geom sin ack ck _fi ide shes ne_ ha2k ha04 ha06 om om_b om_b _beta g_a bon t cla ackb eta _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 20.0 30.0 15.0 5.0 0.3 5.0 5.0 10.0 5.0 20.0 2.0 50.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 T0385.try17-opt2.pdb.gz 8.4 8.2 8.5 58.3 88.9 48.9 17.4 0.3 -34.6 0.7 1.4 -0.5 3.5 0.1 2.9 -0.7 -0.6 -0.7 -7.5 -3.1 -5.2 -0.3 0.0 0.0 194.28 T0385.try33-opt2.pdb.gz 8.6 8.4 8.6 58.3 91.3 50.9 18.3 0.5 -35.0 0.9 1.3 -0.4 3.4 0.1 2.9 -0.6 -0.7 -0.7 -8.4 -3.5 -5.7 -0.8 -1.1 0.0 196.54 T0385.try29-opt2.pdb.gz 8.6 8.1 8.3 57.9 90.7 49.3 17.5 0.4 -35.3 0.8 1.6 -0.3 5.2 0.0 5.2 -0.7 -0.6 -0.6 -8.2 -3.5 -5.8 -0.2 0.0 0.0 198.47 T0385.try32-opt2.pdb.gz 8.2 8.3 8.3 56.9 89.0 49.6 17.9 0.4 -36.0 0.6 1.6 -0.6 2.7 0.1 4.7 -0.6 -0.6 -0.6 -0.1 -3.9 -6.0 -0.9 0.0 0.0 198.87 T0385.try33-opt2.repack- 8.8 8.4 8.6 59.3 92.4 51.2 18.4 0.6 -33.9 0.9 1.3 -0.4 2.5 0.1 2.9 -0.6 -0.7 -0.7 -8.3 -3.5 -5.7 -0.8 -1.1 0.0 199.47 T0385.try17-opt2.repack- 8.6 8.2 8.5 60.4 90.5 49.4 17.5 0.3 -33.4 0.7 1.4 -0.5 2.0 0.1 2.9 -0.7 -0.6 -0.7 -6.4 -3.1 -5.2 -0.3 0.0 0.0 199.67 T0385.try35-opt2.pdb.gz 8.2 8.1 8.3 59.1 91.7 49.8 17.6 0.5 -34.3 0.7 1.6 -0.9 4.7 0.3 5.6 -0.5 -0.5 -0.5 -8.2 -3.5 -5.8 -0.7 0.0 0.0 201.42 T0385.try19-opt2.pdb.gz 8.3 8.1 8.4 58.0 90.9 50.4 17.9 0.4 -35.0 0.8 1.2 -0.4 3.1 0.1 4.8 -0.8 -0.7 -0.7 -3.3 -3.4 -5.7 -0.5 0.0 0.0 201.68 T0385.try32-opt1.pdb.gz 8.2 8.3 8.4 57.3 89.7 49.8 17.9 0.4 -35.6 0.7 1.5 -0.6 3.1 0.1 4.9 -0.6 -0.6 -0.6 -0.0 -3.7 -5.9 -0.9 0.0 0.0 201.81 T0385.try27-opt2.pdb.gz 8.2 8.4 8.5 58.0 90.3 49.9 17.8 0.5 -32.1 1.6 1.0 -0.5 1.4 0.1 1.6 -0.4 -0.4 -0.4 0.4 -3.2 -5.3 -1.2 -2.0 0.0 201.89 T0385.try29-opt2.repack- 8.8 8.1 8.3 59.0 92.2 49.6 17.5 0.4 -34.2 0.8 1.6 -0.3 4.6 0.0 5.2 -0.7 -0.6 -0.6 -8.2 -3.6 -5.8 -0.2 0.0 0.0 202.12 T0385.try33-opt1.pdb.gz 8.7 8.4 8.8 59.7 91.9 51.4 18.3 0.6 -34.7 0.9 1.4 -0.4 5.4 0.1 2.8 -0.6 -0.6 -0.6 -8.3 -3.4 -5.5 -0.8 -1.1 0.0 202.31 T0385.try24-opt2.pdb.gz 8.2 8.4 8.5 58.0 90.9 50.0 17.8 0.5 -32.8 1.6 0.9 -0.4 2.1 0.1 1.6 -0.4 -0.4 -0.5 -0.2 -3.1 -5.1 -1.1 -2.0 0.0 202.62 T0385.try32-opt2.repack- 8.5 8.3 8.3 58.0 90.5 49.9 17.9 0.4 -35.1 0.6 1.6 -0.6 2.5 0.1 4.7 -0.6 -0.6 -0.6 -0.4 -3.8 -6.0 -0.9 0.0 0.0 202.66 T0385.try30-opt2.pdb.gz 8.3 8.2 8.4 57.4 89.7 49.9 17.9 0.4 -36.4 0.7 1.6 -0.6 4.2 0.1 5.7 -0.7 -0.6 -0.7 -0.2 -3.7 -6.0 -0.9 0.0 0.0 202.72 T0385.try27-opt1.pdb.gz 8.2 8.4 8.5 58.2 91.0 49.9 17.7 0.5 -32.2 1.6 0.9 -0.5 1.8 0.1 1.6 -0.4 -0.4 -0.4 -0.2 -3.2 -5.2 -1.1 -2.0 0.0 203.04 T0385.try31-opt2.pdb.gz 8.5 8.1 8.3 58.3 90.9 51.5 18.6 0.7 -33.2 1.0 1.1 -0.4 1.9 0.1 1.7 -0.4 -0.4 -0.4 -2.4 -3.8 -5.8 -0.4 0.0 0.0 203.46 T0385.try33-opt1-scwrl.p 8.7 8.4 8.8 59.7 92.7 51.5 18.3 0.6 -34.6 0.9 1.4 -0.4 5.5 0.1 2.8 -0.6 -0.6 -0.6 -8.3 -3.4 -5.5 -0.8 -1.1 0.0 203.46 T0385.try26-opt2.pdb.gz 8.3 8.5 8.6 57.4 90.4 50.3 17.8 0.4 -31.0 0.9 1.2 -0.7 0.9 0.0 0.8 -0.3 -0.2 -0.2 -0.6 -3.5 -5.3 -0.1 0.0 0.0 203.53 T0385.try17-opt2.gromacs 8.4 8.2 8.4 58.7 89.7 49.2 17.4 0.3 -28.5 1.2 2.4 -0.4 0.7 0.1 1.9 0.4 0.4 0.5 -6.5 -3.1 -5.0 -0.3 0.0 0.0 204.14 T0385.try35-opt2.repack- 8.5 8.1 8.3 59.9 93.2 50.1 17.7 0.5 -34.1 0.7 1.6 -0.9 4.3 0.3 5.6 -0.5 -0.5 -0.5 -8.2 -3.4 -5.8 -0.7 0.0 0.0 204.16 T0385.try29-opt1.pdb.gz 8.7 8.1 8.4 58.7 92.1 49.8 17.5 0.4 -35.0 0.8 1.7 -0.2 6.9 0.1 5.6 -0.7 -0.6 -0.6 -8.2 -3.3 -5.6 -0.1 0.0 0.0 204.27 T0385.try30-opt2.repack- 8.5 8.2 8.4 58.5 90.8 50.0 17.9 0.4 -35.6 0.7 1.6 -0.6 3.0 0.1 5.7 -0.7 -0.6 -0.7 -0.4 -3.6 -6.0 -0.9 0.0 0.0 204.91 T0385.try19-opt2.repack- 8.6 8.1 8.4 59.6 93.3 51.4 18.0 0.4 -35.8 0.8 1.2 -0.4 2.4 0.1 4.8 -0.8 -0.7 -0.7 -3.9 -3.4 -5.7 -0.5 0.0 0.0 205.19 T0385.try26-opt1.pdb.gz 8.4 8.5 8.6 57.4 90.8 50.4 17.8 0.4 -30.9 1.0 1.2 -0.7 1.3 0.0 0.8 -0.2 -0.1 -0.1 -0.6 -3.4 -5.3 -0.1 0.0 0.0 205.26 T0385.try24-opt1.pdb.gz 8.3 8.3 8.5 58.0 91.4 50.1 17.8 0.5 -31.8 1.7 1.0 -0.5 2.6 0.2 1.9 -0.4 -0.4 -0.4 -0.5 -3.1 -5.0 -1.1 -1.9 0.0 205.42 T0385.try29-opt1-scwrl.p 8.7 8.1 8.4 59.2 92.8 49.9 17.5 0.4 -35.6 0.8 1.7 -0.2 7.4 0.1 5.6 -0.7 -0.6 -0.6 -8.1 -3.3 -5.6 -0.1 0.0 0.0 205.58 T0385.try27-opt2.repack- 8.5 8.4 8.5 58.8 91.9 50.5 17.8 0.5 -32.5 1.6 1.0 -0.5 1.5 0.1 1.6 -0.4 -0.4 -0.4 0.9 -3.3 -5.3 -1.2 -2.0 0.0 205.60 T0385.try25-opt2.pdb.gz 8.3 8.5 8.7 57.5 90.9 50.4 17.8 0.4 -31.3 1.1 1.2 -0.7 1.5 0.0 0.9 -0.2 -0.1 -0.1 -0.6 -3.4 -5.3 -0.1 0.0 0.0 205.67 T0385.try26-opt2.repack- 8.5 8.5 8.6 58.4 92.0 50.7 17.9 0.4 -32.2 0.9 1.2 -0.7 1.0 0.0 0.8 -0.3 -0.2 -0.2 -0.5 -3.4 -5.3 -0.1 0.0 0.0 205.76 T0385.try24-opt2.repack- 8.5 8.4 8.5 59.0 92.2 50.3 17.8 0.5 -33.2 1.6 0.9 -0.4 1.9 0.1 1.6 -0.4 -0.4 -0.5 0.7 -3.1 -5.1 -1.1 -2.0 0.0 205.77 T0385.try13-opt2.pdb.gz 8.2 8.1 8.4 57.8 91.1 50.6 18.1 0.6 -33.7 1.3 1.3 -0.3 2.8 0.0 1.5 -0.5 -0.5 -0.5 1.2 -3.5 -5.7 -0.3 0.0 0.0 206.08 T0385.try17-opt1.pdb.gz 8.5 8.5 8.7 59.8 93.0 50.3 17.7 0.4 -34.2 0.7 1.4 -0.3 5.9 0.1 2.9 -0.5 -0.4 -0.4 -7.5 -3.0 -5.1 -0.2 0.0 0.0 206.39 T0385.try32-opt1-scwrl.p 8.7 8.3 8.4 58.7 91.5 50.0 17.9 0.4 -36.8 0.7 1.5 -0.6 5.8 0.1 4.9 -0.6 -0.6 -0.6 -0.8 -3.6 -5.9 -0.9 0.0 0.0 206.58 T0385.try31-opt2.repack- 8.7 8.1 8.3 59.1 92.3 52.1 18.6 0.6 -32.9 1.0 1.1 -0.4 1.9 0.1 1.7 -0.4 -0.4 -0.4 -2.5 -3.7 -5.8 -0.4 0.0 0.0 206.62 T0385.try33-opt2.gromacs 8.6 8.4 8.7 59.8 92.8 51.5 18.3 0.6 -30.4 1.2 2.3 -0.3 0.6 0.1 2.2 0.1 -0.0 -0.0 -6.1 -3.7 -5.7 -0.8 -1.1 0.0 206.90 T0385.try33-opt2.gromacs 8.6 8.4 8.7 59.3 92.5 51.0 18.3 0.5 -29.2 1.2 2.3 -0.3 0.7 0.1 2.2 0.1 -0.0 -0.0 -6.0 -3.5 -5.7 -0.8 -1.1 0.0 207.23 T0385.try17-opt2.gromacs 8.6 8.2 8.4 60.2 91.1 49.7 17.6 0.3 -28.8 1.2 2.4 -0.4 0.9 0.1 1.9 0.4 0.4 0.5 -6.9 -3.1 -5.0 -0.3 0.0 0.0 207.56 T0385.try19-opt1.pdb.gz 8.3 8.3 8.4 59.5 92.1 50.7 18.0 0.4 -34.1 0.7 1.1 -0.3 4.6 0.2 4.5 -0.7 -0.6 -0.6 -2.9 -3.4 -5.5 -0.5 0.0 0.0 208.29 T0385.try25-opt2.repack- 8.4 8.5 8.7 58.9 92.7 50.9 17.9 0.4 -31.7 1.1 1.2 -0.7 1.0 0.0 0.9 -0.2 -0.1 -0.1 -0.5 -3.5 -5.3 -0.1 0.0 0.0 208.56 T0385.try20-opt2.pdb.gz 8.3 8.3 8.5 58.4 91.1 49.7 17.8 0.5 -31.0 2.0 0.9 -0.4 3.3 0.1 1.4 -0.2 -0.2 -0.2 0.4 -3.1 -4.9 -0.7 -0.9 0.0 208.97 T0385.try21-opt2.pdb.gz 8.3 8.4 8.6 58.0 92.6 50.7 17.8 0.5 -33.6 0.9 1.3 -0.6 2.2 0.0 2.7 -0.3 -0.3 -0.3 0.7 -3.3 -5.1 -0.3 0.0 0.0 209.04 T0385.try13-opt2.repack- 8.4 8.1 8.4 58.6 92.0 50.9 18.1 0.6 -32.2 1.3 1.3 -0.3 2.5 0.0 1.5 -0.5 -0.5 -0.5 0.9 -3.5 -5.7 -0.3 0.0 0.0 209.24 T0385.try27-opt1-scwrl.p 8.5 8.4 8.5 58.9 93.4 50.3 17.8 0.5 -33.5 1.6 0.9 -0.5 3.9 0.1 1.6 -0.4 -0.4 -0.4 1.2 -3.1 -5.2 -1.1 -2.0 0.0 209.27 T0385.try24-opt1-scwrl.p 8.4 8.3 8.5 58.7 93.3 50.4 17.8 0.5 -33.5 1.7 1.0 -0.5 4.0 0.2 1.9 -0.4 -0.4 -0.4 0.9 -3.0 -5.0 -1.1 -1.9 0.0 209.67 T0385.try25-opt1.pdb.gz 8.4 8.6 8.7 58.3 92.5 50.7 17.9 0.4 -30.8 1.1 1.4 -0.7 1.4 0.0 0.9 -0.1 -0.0 -0.0 -0.2 -3.4 -5.2 -0.1 0.0 0.0 209.95 T0385.try20-opt2.repack- 8.5 8.3 8.5 59.3 92.0 50.2 17.8 0.5 -31.9 2.0 0.9 -0.4 2.9 0.1 1.4 -0.2 -0.2 -0.2 0.4 -3.1 -4.9 -0.7 -0.9 0.0 210.23 T0385.try31-opt1.pdb.gz 8.5 8.1 8.4 59.4 92.7 52.1 18.6 0.7 -33.2 1.2 1.2 -0.4 3.4 0.1 2.0 -0.2 -0.2 -0.2 -2.4 -3.5 -5.6 -0.4 0.0 0.0 210.25 T0385.try35-opt1.pdb.gz 8.6 8.2 8.4 60.4 93.8 50.5 17.8 0.5 -34.0 0.8 1.8 -0.9 6.6 0.3 6.2 -0.3 -0.3 -0.2 -8.1 -3.3 -5.5 -0.7 0.0 0.0 210.31 T0385.try30-opt1.pdb.gz 8.6 8.4 8.4 58.6 91.6 49.9 17.7 0.5 -35.8 0.7 1.8 -0.4 5.6 0.1 6.6 -0.4 -0.3 -0.4 -0.5 -3.5 -5.8 -0.4 0.0 0.0 210.89 T0385.try31-opt1-scwrl.p 8.5 8.1 8.4 59.6 93.0 52.3 18.6 0.7 -33.8 1.2 1.2 -0.4 3.8 0.1 2.0 -0.2 -0.2 -0.2 -2.3 -3.4 -5.6 -0.4 0.0 0.0 210.95 T0385.try32-opt2.gromacs 8.3 8.3 8.3 57.8 90.1 49.7 17.9 0.4 -29.1 2.6 2.6 -0.4 0.8 0.1 4.8 -0.1 0.1 0.0 -0.7 -3.8 -5.9 -0.9 0.0 0.0 210.95 T0385.try26-opt1-scwrl.p 8.6 8.5 8.6 59.6 93.8 50.9 17.9 0.4 -34.5 1.0 1.2 -0.7 4.2 0.0 0.8 -0.2 -0.1 -0.1 -0.3 -3.3 -5.3 -0.1 0.0 0.0 210.98 T0385.try31-opt2.gromacs 8.5 8.1 8.4 59.1 91.6 51.7 18.6 0.7 -28.7 1.1 2.1 -0.2 0.4 0.0 1.5 -0.0 -0.0 0.0 -1.7 -3.7 -5.7 -0.4 0.0 0.0 211.25 T0385.try19-opt1-scwrl.p 8.6 8.3 8.4 60.9 93.9 51.6 18.1 0.4 -34.9 0.7 1.1 -0.3 4.1 0.2 4.5 -0.7 -0.6 -0.6 -2.9 -3.2 -5.5 -0.5 0.0 0.0 211.66 T0385.try29-opt2.gromacs 8.7 8.1 8.3 58.6 91.5 49.4 17.5 0.4 -25.6 2.6 2.7 -0.3 1.3 0.1 4.5 -0.0 -0.0 -0.0 -7.0 -3.3 -5.5 -0.2 0.0 0.0 211.70 T0385.try35-opt1-scwrl.p 8.7 8.2 8.4 61.6 94.6 50.4 17.8 0.5 -35.3 0.8 1.8 -0.9 7.2 0.3 6.2 -0.3 -0.3 -0.2 -8.0 -3.3 -5.5 -0.7 0.0 0.0 211.83 T0385.try26-opt2.gromacs 8.4 8.5 8.7 58.6 91.1 50.4 17.8 0.4 -28.3 0.8 2.2 -0.5 0.3 0.0 1.0 0.2 0.3 0.3 0.3 -3.4 -5.1 -0.2 0.0 0.0 211.93 T0385.try17-opt1-scwrl.p 8.5 8.5 8.7 62.2 94.3 50.4 17.7 0.4 -35.1 0.7 1.4 -0.3 7.2 0.1 2.9 -0.5 -0.4 -0.4 -6.4 -2.9 -5.1 -0.2 0.0 0.0 211.99 T0385.try26-opt2.gromacs 8.4 8.5 8.7 58.9 92.3 50.8 17.8 0.4 -30.0 0.8 2.2 -0.5 0.3 0.0 1.0 0.2 0.3 0.3 0.1 -3.3 -5.1 -0.2 0.0 0.0 212.24 T0385.try13-opt2.gromacs 8.3 8.1 8.5 58.8 91.8 50.6 18.1 0.6 -29.4 1.0 2.2 -0.3 0.7 0.0 0.9 -0.0 -0.0 0.0 2.1 -3.5 -5.6 -0.3 0.0 0.0 212.26 T0385.try31-opt2.gromacs 8.7 8.1 8.4 59.7 92.3 52.1 18.6 0.6 -29.1 1.1 2.1 -0.2 0.4 0.0 1.5 -0.0 -0.0 0.0 -1.9 -3.7 -5.7 -0.4 0.0 0.0 212.45 T0385.try12-opt2.pdb.gz 8.2 8.0 8.6 58.2 90.4 50.6 18.1 0.5 -33.3 1.2 1.1 -0.7 3.5 0.0 1.6 -0.6 -0.5 -0.6 7.8 -3.5 -5.6 -0.5 0.0 0.0 212.54 T0385.try36-opt2.pdb.gz 8.4 8.1 8.7 58.3 88.9 50.2 18.1 0.5 -34.7 0.7 1.6 -0.7 3.8 0.1 7.1 -0.8 -0.7 -0.7 7.6 -3.7 -5.9 -1.1 -1.2 0.0 212.60 T0385.try29-opt2.gromacs 8.7 8.1 8.3 59.5 92.5 49.6 17.5 0.4 -26.4 2.6 2.7 -0.3 1.4 0.1 4.5 -0.0 -0.0 -0.0 -7.5 -3.3 -5.5 -0.2 0.0 0.0 212.74 T0385.try19-opt2.gromacs 8.3 8.2 8.5 59.3 91.7 50.3 17.9 0.4 -27.1 1.4 2.5 -0.4 1.2 0.1 3.6 -0.2 -0.1 -0.1 -3.1 -3.4 -5.5 -0.4 0.0 0.0 213.08 T0385.try21-opt2.repack- 8.7 8.4 8.6 60.2 93.7 51.2 17.9 0.5 -33.5 0.9 1.3 -0.6 2.1 0.0 2.7 -0.3 -0.3 -0.3 0.3 -3.2 -5.1 -0.3 0.0 0.0 213.12 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T0385.try27-opt2.gromacs 8.2 8.5 8.5 58.6 91.2 50.0 17.8 0.5 -25.3 0.8 2.0 -0.5 0.4 0.0 1.5 0.5 0.5 0.4 1.1 -3.2 -5.0 -0.8 -1.9 0.0 213.82 T0385.try19-opt2.gromacs 8.4 8.2 8.5 59.7 93.0 51.0 18.0 0.4 -28.7 1.4 2.5 -0.4 1.1 0.1 3.6 -0.2 -0.1 -0.1 -3.2 -3.3 -5.5 -0.4 0.0 0.0 214.19 T0385.try35-opt2.gromacs 8.2 8.2 8.3 59.9 92.6 50.0 17.7 0.5 -25.2 2.0 2.8 -0.8 1.3 0.2 4.9 -0.1 -0.0 -0.0 -7.1 -3.3 -5.5 -0.3 0.0 0.0 214.25 T0385.try30-opt2.gromacs 8.5 8.4 8.4 58.8 91.7 50.1 17.9 0.4 -29.7 3.2 2.6 -0.3 1.1 0.1 5.0 -0.2 -0.0 -0.1 -0.7 -3.8 -5.8 -0.8 0.0 0.0 214.79 T0385.try13-opt1.pdb.gz 8.3 8.1 8.5 59.2 92.7 51.1 18.2 0.6 -33.0 1.9 1.5 -0.4 5.1 0.1 1.5 -0.4 -0.3 -0.3 1.6 -3.3 -5.4 -0.3 0.0 0.0 214.81 T0385.try24-opt2.gromacs 8.2 8.5 8.6 58.9 91.6 50.1 17.8 0.5 -25.2 0.9 2.1 -0.4 0.6 0.0 1.4 0.5 0.5 0.4 0.3 -3.1 -4.9 -0.7 -1.6 0.0 214.90 T0385.try27-opt2.gromacs 8.4 8.5 8.5 59.4 92.2 50.4 17.8 0.5 -27.0 0.8 2.0 -0.5 0.5 0.0 1.5 0.5 0.5 0.4 1.4 -3.2 -5.0 -0.8 -1.9 0.0 215.19 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