wet6 nea way dry5 dry6 dry8 dry1 pho 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 bic 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 _fi ide shes ne_ lph lph lph nts om om_b om_b _beta g_a tal bon t cla a2k a04 a06 ackb eta _pair tom e she one s s WEIGHTS--> 15.0 5.0 5.0 15.0 20.0 20.0 10.0 1.0 5.0 5.0 10.0 5.0 30.0 2.0 100.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 0.5 T0298.try7-opt2.pdb.gz 7.9 8.6 9.0 45.7 60.9 66.3 34.7 0.7 -24.8 3.2 0.9 -0.6 2.0 0.1 1.8 0.9 1.0 0.9 5.1 -2.7 -4.2 -9.0 -13.8 0.0 -0.5 194.07 T0298.try6-opt2.pdb.gz 7.9 8.6 9.0 45.8 61.0 66.4 34.8 0.7 -25.4 3.0 1.0 -0.6 2.4 0.0 3.2 0.9 0.9 0.9 4.8 -2.7 -4.1 -9.0 -14.0 0.0 -0.4 195.13 T0298.try7-opt1.pdb.gz 7.9 8.6 9.0 45.8 61.1 66.4 34.8 0.7 -25.1 3.1 0.9 -0.6 2.5 0.1 2.5 0.9 1.0 0.9 4.9 -2.7 -4.1 -8.9 -13.8 0.0 -0.5 195.45 T0298.try7-opt2.repack-n 8.0 8.6 9.0 46.6 61.5 66.5 34.7 0.7 -23.3 3.2 0.9 -0.6 2.3 0.1 1.8 0.9 1.0 0.9 5.1 -2.8 -4.2 -9.0 -13.8 0.0 -0.5 197.48 T0298.try6-opt2.repack-n 8.0 8.6 9.0 46.4 61.8 66.6 34.7 0.7 -23.6 3.0 1.0 -0.6 2.2 0.0 3.2 0.9 0.9 0.9 4.8 -2.8 -4.1 -9.0 -14.0 0.0 -0.4 198.34 T0298.try6-opt1.pdb.gz 7.9 8.6 9.0 45.9 61.3 66.5 34.7 0.7 -25.0 3.1 1.0 -0.6 3.7 0.1 3.8 0.8 0.9 0.9 4.9 -2.6 -4.1 -8.7 -13.8 0.0 0.0 199.11 T0298.try1-opt2.pdb.gz 8.0 8.7 9.2 46.0 61.4 66.3 34.7 0.6 -26.1 2.6 1.3 -0.6 5.4 0.1 8.0 0.9 0.8 0.8 4.4 -2.6 -4.1 -9.0 -14.3 0.0 -0.5 202.05 T0298.try2-opt2.pdb.gz 8.0 8.7 9.0 45.6 60.9 66.1 34.7 0.6 -24.5 3.4 1.1 -0.5 4.6 0.1 5.7 0.7 0.8 0.8 5.2 -2.7 -4.2 -8.8 -13.2 0.0 0.0 202.06 T0298.try7-opt1-scwrl.pd 8.1 8.6 9.0 46.5 62.0 67.0 34.9 0.7 -26.7 3.1 0.9 -0.6 8.0 0.1 2.5 0.9 1.0 0.9 5.0 -2.6 -4.1 -8.9 -13.8 0.0 0.0 202.52 T0298.try6-opt2.gromacs0 7.9 8.8 9.0 46.2 61.3 66.5 34.8 0.7 -20.0 1.5 2.2 -0.5 0.5 0.0 3.0 1.6 1.8 1.7 4.8 -2.7 -4.1 -8.6 -13.1 0.0 -0.5 203.06 T0298.try7-opt2.gromacs0 8.0 8.8 9.1 46.1 61.2 66.4 34.7 0.7 -19.6 1.6 2.2 -0.5 0.5 0.0 2.6 1.7 1.8 1.8 5.1 -2.7 -4.1 -8.5 -12.9 0.0 -0.5 203.56 T0298.try3-opt2.pdb.gz 8.1 9.0 9.1 46.4 61.2 66.8 34.8 0.8 -25.0 2.2 1.3 -0.3 4.6 0.1 7.8 0.8 0.9 0.8 4.3 -2.6 -4.2 -8.8 -13.9 0.0 -0.4 203.63 T0298.try6-opt1-scwrl.pd 8.1 8.6 9.0 46.5 62.1 67.1 34.9 0.7 -26.7 3.1 1.0 -0.6 7.7 0.1 3.8 0.8 0.9 0.9 4.9 -2.6 -4.1 -8.7 -13.8 0.0 0.0 203.93 T0298.try5-opt2.pdb.gz 8.2 8.9 8.9 46.5 61.7 67.0 34.9 0.7 -24.7 2.7 1.1 -0.5 5.6 0.1 6.5 1.0 1.1 1.1 3.6 -2.7 -4.2 -9.1 -13.9 0.0 0.0 204.59 T0298.try2-opt2.repack-n 8.1 8.7 9.0 46.5 61.6 66.7 34.7 0.6 -22.7 3.4 1.1 -0.5 3.2 0.1 5.7 0.7 0.8 0.8 5.3 -2.9 -4.2 -8.8 -13.2 0.0 0.0 204.81 T0298.try1-opt2.repack-n 7.9 8.7 9.2 46.8 62.1 66.6 34.7 0.7 -22.3 2.6 1.3 -0.6 2.9 0.1 8.0 0.9 0.8 0.8 4.5 -2.8 -4.1 -9.0 -14.3 0.0 -0.5 205.02 T0298.try3-opt2.repack-n 8.2 9.0 9.1 46.8 61.7 67.6 34.9 0.8 -22.7 2.2 1.3 -0.3 2.9 0.1 7.8 0.8 0.9 0.8 4.4 -2.8 -4.2 -8.8 -13.9 0.0 -0.4 206.25 T0298.try5-opt2.repack-n 8.2 8.9 8.9 46.8 62.5 67.7 34.9 0.7 -22.5 2.7 1.1 -0.5 3.6 0.1 6.5 1.0 1.1 1.1 3.9 -2.9 -4.2 -9.1 -13.9 0.0 0.0 206.69 T0298.try2-opt2.gromacs0 8.0 8.9 9.1 46.1 61.2 66.3 34.7 0.6 -18.1 1.7 2.3 -0.4 1.3 0.0 4.3 1.7 1.8 1.8 5.2 -2.8 -4.2 -8.6 -12.7 0.0 0.0 208.47 T0298.try1-opt2.gromacs0 8.0 8.9 9.2 46.5 61.5 66.4 34.7 0.6 -18.7 2.0 2.5 -0.5 1.3 0.0 5.8 1.7 1.8 1.8 4.6 -2.6 -4.0 -8.6 -13.4 0.0 -0.4 209.07 T0298.try3-opt2.gromacs0 8.2 9.0 9.1 46.5 61.4 67.0 34.8 0.8 -18.9 2.0 2.4 -0.3 1.0 0.1 6.5 1.6 1.7 1.6 4.4 -2.7 -4.1 -8.6 -13.6 0.0 -0.5 209.37 T0298.try4-opt2.pdb.gz 8.2 8.9 8.9 46.9 62.9 67.6 35.2 0.9 -25.5 2.9 1.3 -0.3 6.1 0.1 5.4 0.8 0.9 0.8 3.4 -2.4 -3.8 -7.4 -11.9 0.0 -0.5 209.40 T0298.try5-opt2.gromacs0 8.2 9.0 9.0 46.4 62.0 67.3 34.9 0.7 -19.4 2.8 2.4 -0.3 1.8 0.1 5.6 1.6 1.7 1.6 3.8 -2.7 -4.1 -8.9 -13.8 0.0 0.0 209.56 T0298.try1-opt1.pdb.gz 8.0 8.8 9.2 46.7 62.0 67.0 34.8 0.7 -24.8 2.5 1.1 -0.5 9.2 0.1 7.4 1.1 1.2 1.2 4.7 -2.5 -4.0 -8.7 -13.3 0.0 0.0 211.78 T0298.try4-opt2.repack-n 8.2 8.9 8.9 47.5 63.6 68.4 35.3 0.9 -23.0 2.9 1.3 -0.3 3.9 0.1 5.4 0.8 0.9 0.8 3.6 -2.5 -3.8 -7.4 -11.9 0.0 -0.5 211.80 T0298.try5-opt1.pdb.gz 8.2 9.0 9.0 47.3 62.2 67.5 35.0 0.7 -24.1 2.8 1.1 -0.4 8.3 0.1 6.8 1.2 1.4 1.3 4.3 -2.6 -4.1 -8.8 -13.3 0.0 0.0 212.96 T0298.try3-opt1.pdb.gz 8.2 9.0 9.1 47.3 62.1 67.4 35.0 0.8 -23.2 2.3 1.3 -0.3 6.9 0.1 8.1 1.0 1.2 1.1 4.4 -2.5 -4.1 -8.6 -13.6 0.0 0.0 213.04 T0298.try3-opt1-scwrl.pd 8.2 9.0 9.1 47.4 62.6 67.5 35.0 0.8 -23.9 2.3 1.3 -0.3 7.3 0.1 8.1 1.0 1.2 1.1 4.4 -2.5 -4.1 -8.6 -13.6 0.0 0.0 213.41 T0298.try1-opt1-scwrl.pd 8.1 8.8 9.2 47.3 62.4 66.9 34.8 0.6 -25.1 2.5 1.1 -0.5 10.2 0.1 7.4 1.1 1.2 1.2 4.8 -2.5 -4.0 -8.7 -13.3 0.0 0.0 213.53 T0298.try4-opt2.gromacs0 8.2 8.9 9.0 47.2 63.2 67.7 35.2 0.9 -19.2 2.3 2.4 -0.4 1.1 0.1 4.8 1.6 1.8 1.7 3.4 -2.4 -3.7 -7.3 -11.7 0.0 -0.5 214.30 T0298.try5-opt1-scwrl.pd 8.3 9.0 9.0 47.3 62.6 67.4 35.0 0.7 -24.4 2.8 1.1 -0.4 9.8 0.1 6.8 1.2 1.4 1.3 4.3 -2.6 -4.1 -8.8 -13.3 0.0 0.0 214.68 T0298.try2-opt1.pdb.gz 8.0 8.7 9.0 46.6 62.0 67.0 34.8 0.7 -22.6 3.4 1.2 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