wet6 nea way dry5 dry6 dry8 dry1 pho sidec n_c bad_ byst soft bac brea pre pre pre cons hbon hbon hbond hbond mis may may cost .5 r_b _ba .5 2 bic hain a_c pept roff _cla kbo k d_a d_a d_a trai d_ge d_ge _geom _geom sin be_ be_ ack ck _fi ide shes ne_ lph lph lph nts om om_b _beta _beta g_a met ssb bon t cla a2k a04 a06 ackb _pair tom al ond 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 10.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0383.try5-opt2.pdb.gz 8.2 8.3 8.4 44.8 60.5 53.6 18.8 5.8 -26.6 1.6 1.0 -0.8 2.3 0.1 1.2 0.6 0.5 0.7 -4.5 -3.4 -5.2 -8.9 -16.7 0.0 0.0 0.0 150.34 T0383.try5-opt2.repack-n 8.9 8.3 8.4 46.6 61.8 54.1 19.0 6.1 -25.3 1.6 1.0 -0.8 1.6 0.1 1.2 0.6 0.5 0.7 -4.5 -3.1 -5.2 -8.9 -16.7 0.0 0.0 0.0 156.12 T0383.try5-opt2.gromacs0 8.2 8.3 8.4 45.3 60.7 53.7 18.8 5.8 -21.2 1.1 2.1 -0.5 0.5 0.0 0.6 1.4 1.4 1.5 -4.6 -3.4 -5.0 -8.7 -16.2 0.0 0.0 0.0 158.26 T0383.try5-opt1.pdb.gz 8.7 8.2 8.3 45.7 61.6 54.8 19.1 6.2 -23.5 1.7 0.9 -0.7 3.9 0.0 0.7 1.1 0.9 1.1 -4.5 -3.1 -4.9 -7.8 -15.8 0.0 0.0 0.0 162.58 T0383.try5-opt2.gromacs0 9.0 8.3 8.4 47.0 61.5 54.2 19.0 6.0 -20.8 1.1 2.1 -0.5 0.4 0.0 0.6 1.4 1.4 1.5 -4.7 -2.9 -5.0 -8.7 -16.2 0.0 0.0 0.0 163.03 T0383.try5-opt1-scwrl.pd 8.8 8.2 8.3 47.4 62.6 55.2 19.3 6.3 -25.7 1.7 0.9 -0.7 3.8 0.0 0.7 1.1 0.9 1.1 -4.4 -2.8 -4.9 -7.8 -15.8 0.0 0.0 0.0 164.15 T0383.try4-opt2.pdb.gz 7.8 8.4 8.1 47.0 61.3 55.1 19.3 9.6 -23.1 1.8 1.4 -0.8 4.5 0.3 3.9 0.6 0.6 0.7 16.8 -3.4 -5.0 -14.0 -25.4 0.0 0.0 0.0 175.38 T0383.try1-opt2.pdb.gz 8.1 8.5 8.2 46.1 60.7 54.2 19.0 8.5 -23.1 2.2 1.2 -0.6 4.9 0.3 2.0 1.0 1.1 1.1 17.5 -2.6 -4.5 -13.3 -24.9 0.0 0.0 0.0 175.53 T0383.try1-opt2.repack-n 8.3 8.5 8.2 47.4 60.9 54.7 19.1 8.5 -21.5 2.2 1.2 -0.6 3.4 0.3 2.0 1.0 1.1 1.1 17.6 -2.7 -4.5 -13.3 -24.9 0.0 0.0 0.0 178.00 T0383.try4-opt2.repack-n 8.0 8.4 8.1 48.3 62.8 55.8 19.4 9.6 -21.7 1.8 1.4 -0.8 3.3 0.3 3.9 0.6 0.6 0.7 16.7 -2.9 -5.0 -14.0 -25.4 0.0 0.0 0.0 179.68 T0383.try4-opt2.gromacs0 7.9 8.6 8.3 47.8 61.6 55.1 19.3 9.6 -16.6 1.7 2.5 -0.5 0.8 0.1 3.0 1.5 1.6 1.6 16.8 -3.3 -4.7 -13.5 -25.4 0.0 0.0 0.0 183.64 T0383.try1-opt2.gromacs0 8.2 8.6 8.2 46.6 61.3 54.4 19.0 8.5 -16.8 1.4 2.3 -0.3 1.2 0.1 1.9 1.7 1.7 1.8 17.5 -2.6 -4.4 -12.8 -23.5 0.0 0.0 0.0 184.02 T0383.try1-opt1-scwrl.pd 8.2 8.5 8.3 47.0 61.9 55.2 19.2 8.5 -22.3 2.0 1.1 -0.4 8.5 0.4 1.7 1.2 1.2 1.2 17.3 -2.6 -4.3 -12.7 -23.5 0.0 0.0 0.0 185.47 T0383.try4-opt1.pdb.gz 7.9 8.4 8.2 48.2 63.0 55.9 19.4 9.6 -20.7 1.8 1.4 -0.6 5.2 0.3 3.5 1.0 1.1 1.1 16.9 -3.0 -4.8 -13.2 -24.4 0.0 0.0 0.0 185.88 T0383.try2-opt2.pdb.gz 8.5 8.7 8.5 45.9 59.6 54.4 19.3 9.2 -19.6 2.5 1.2 -0.2 8.5 0.5 2.0 1.1 1.1 1.2 18.7 -2.7 -4.3 -13.1 -24.6 0.0 0.0 0.0 186.34 T0383.try1-opt2.gromacs0 8.2 8.6 8.2 47.4 61.8 54.8 19.1 8.6 -16.0 1.4 2.3 -0.3 1.2 0.1 1.9 1.7 1.7 1.8 17.5 -2.6 -4.4 -12.8 -23.5 0.0 0.0 0.0 186.60 T0383.try4-opt2.gromacs0 8.2 8.6 8.3 48.8 62.9 55.7 19.5 9.7 -16.8 1.7 2.5 -0.5 0.5 0.1 3.0 1.5 1.6 1.6 16.8 -2.9 -4.7 -13.5 -25.4 0.0 0.0 0.0 187.10 T0383.try4-opt1-scwrl.pd 8.3 8.4 8.2 48.5 64.0 56.3 19.5 9.6 -22.1 1.8 1.4 -0.6 5.8 0.3 3.5 1.0 1.1 1.1 16.9 -3.0 -4.8 -13.2 -24.4 0.0 0.0 0.0 187.58 T0383.try1-opt1.pdb.gz 8.2 8.5 8.3 47.1 61.9 55.2 19.2 8.5 -20.9 2.0 1.1 -0.4 9.0 0.4 1.7 1.2 1.2 1.2 17.4 -2.6 -4.3 -12.7 -23.5 0.0 0.0 0.0 187.66 T0383.try3-opt2.pdb.gz 8.5 8.2 8.8 44.1 59.2 55.2 19.8 5.8 -31.8 1.1 0.8 -0.9 1.4 0.0 0.6 0.4 0.3 0.4 25.3 -3.9 -6.1 -3.1 -5.6 0.0 0.0 0.0 188.45 T0383.try2-opt2.repack-n 8.4 8.7 8.5 47.3 61.0 55.0 19.3 9.3 -18.6 2.5 1.2 -0.2 7.2 0.5 2.0 1.1 1.1 1.2 18.6 -2.8 -4.3 -13.1 -24.6 0.0 0.0 0.0 189.24 T0383.try3-opt2.repack-n 8.5 8.2 8.8 45.1 60.1 55.7 19.9 5.9 -31.8 1.1 0.8 -0.9 0.9 0.0 0.6 0.4 0.3 0.4 25.3 -3.7 -6.1 -3.1 -5.6 0.0 0.0 0.0 190.81 T0383.try2-opt1.pdb.gz 8.6 8.7 8.5 47.0 60.6 55.1 19.4 9.3 -18.6 2.3 1.1 -0.1 10.2 0.5 2.2 1.3 1.4 1.4 18.6 -2.5 -4.0 -12.6 -22.3 0.0 0.0 0.0 196.15 T0383.try3-opt1.pdb.gz 8.5 8.2 8.8 44.9 60.8 56.2 20.1 6.3 -30.8 1.1 0.8 -0.8 1.9 0.0 0.5 0.7 0.6 0.7 26.5 -3.6 -5.9 -3.0 -5.4 0.0 0.0 0.0 197.16 T0383.try3-opt2.gromacs0 8.6 8.3 8.9 44.9 59.6 55.3 19.8 5.8 -28.0 0.7 1.9 -0.7 0.4 0.0 0.7 1.3 1.2 1.3 25.5 -3.8 -6.0 -2.9 -5.3 0.0 0.0 0.0 197.38 T0383.try2-opt1-scwrl.pd 8.6 8.7 8.5 47.5 60.8 55.1 19.4 9.3 -18.9 2.3 1.1 -0.1 11.2 0.5 2.2 1.3 1.4 1.4 18.7 -2.6 -4.0 -12.6 -22.3 0.0 0.0 0.0 197.53 T0383.try2-opt2.gromacs0 8.6 8.7 8.6 46.6 60.2 54.7 19.3 9.3 -9.7 1.8 2.8 -0.0 2.0 0.4 3.8 1.9 2.0 2.0 18.7 -2.7 -4.1 -13.0 -24.2 0.0 0.0 0.0 197.66 T0383.try2-opt2.gromacs0 8.4 8.7 8.6 47.3 61.0 55.2 19.4 9.3 -11.6 1.8 2.8 -0.0 2.0 0.4 3.8 1.9 2.0 2.0 18.7 -2.5 -4.1 -13.0 -24.2 0.0 0.0 0.0 198.03 T0383.try3-opt2.gromacs0 8.7 8.3 8.9 45.8 60.5 55.9 20.0 6.0 -29.4 0.7 1.9 -0.7 0.3 0.0 0.7 1.3 1.2 1.3 25.4 -3.7 -6.0 -2.9 -5.3 0.0 0.0 0.0 198.97 T0383.try3-opt1-scwrl.pd 8.6 8.2 8.8 46.6 60.9 56.3 20.2 6.4 -32.2 1.1 0.8 -0.8 3.0 0.0 0.5 0.7 0.6 0.7 26.5 -3.5 -5.9 -3.0 -5.4 0.0 0.0 0.0 198.97