wet6 nea way dry5 dry6 dry8 dry1 phob sidec n_c bad_ byst soft_ bac break 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 clash kbo d_a d_a d_a trai d_ge d_ge _geom _geom sin e_me e_ss ack ck it ide es 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 4.0 5.0 5.0 10.0 5.0 50.0 2.0 120.0 2.0 2.0 2.0 10.0 5.0 10.0 50.0 100.0 1.0 0.5 1.0 T0342.try31-opt2.pdb.gz 8.3 7.8 8.1 46.1 62.6 50.9 17.8 -1.3 -25.2 2.4 1.9 -0.9 5.2 0.1 7.2 0.4 0.5 0.4 -4.4 -2.9 -4.2 -7.7 -11.6 0.0 0.0 -1.7 159.90 T0342.try32-opt2.pdb.gz 8.1 8.0 8.2 45.1 62.4 51.7 18.0 0.3 -24.9 1.5 1.4 -0.6 3.1 0.1 5.3 0.7 0.8 0.7 -3.8 -2.8 -4.1 -7.1 -10.6 0.0 -0.5 0.0 160.92 T0342.try23-opt2.pdb.gz 8.6 8.2 8.4 44.8 61.9 50.4 17.8 0.4 -23.9 2.5 1.9 -0.9 4.0 0.1 4.7 0.9 1.1 1.0 -4.3 -2.8 -4.2 -6.9 -11.0 0.0 -0.5 0.0 161.96 T0342.try32-opt1.pdb.gz 8.1 8.0 8.2 45.2 62.7 51.8 18.0 0.5 -25.5 1.5 1.4 -0.6 3.3 0.1 6.1 0.6 0.7 0.6 -3.8 -2.8 -4.1 -7.0 -10.5 0.0 -0.5 0.0 162.06 T0342.try22-opt2.pdb.gz 8.1 7.9 8.2 45.3 62.7 51.9 18.1 0.5 -25.5 1.5 1.4 -0.6 3.2 0.1 6.5 0.6 0.7 0.6 -3.8 -2.8 -4.0 -7.0 -10.5 0.0 -0.5 0.0 162.74 T0342.try31-opt2.repack- 8.4 7.8 8.1 46.7 63.8 51.2 17.8 -1.2 -24.1 2.4 1.9 -0.9 5.1 0.1 7.2 0.4 0.5 0.4 -4.4 -2.8 -4.2 -7.7 -11.6 0.0 0.0 -1.7 163.35 T0342.try31-opt1.pdb.gz 8.4 7.9 8.1 46.2 62.8 50.4 17.7 -1.9 -25.8 2.3 2.0 -0.9 10.0 0.2 7.4 0.4 0.5 0.4 -4.5 -2.8 -4.2 -7.6 -11.6 0.0 0.0 -1.7 163.60 T0342.try26-opt2.pdb.gz 8.7 8.2 8.4 45.7 63.1 52.0 18.2 0.4 -25.7 2.0 1.9 -0.8 5.1 0.1 6.3 0.3 0.3 0.3 -4.1 -3.1 -4.4 -7.2 -11.4 0.0 -0.5 0.0 163.85 T0342.try30-opt2.pdb.gz 8.4 7.9 8.2 46.0 62.4 50.3 17.7 -1.9 -26.2 2.2 2.0 -0.9 12.1 0.2 7.7 0.3 0.4 0.3 -4.5 -2.8 -4.2 -7.5 -11.6 0.0 0.0 -1.7 164.92 T0342.try24-opt2.pdb.gz 8.6 8.1 8.3 44.2 60.9 50.3 17.8 -1.1 -23.5 1.9 1.7 -1.0 10.2 0.4 5.7 0.6 0.8 0.7 -4.1 -2.8 -3.9 -6.8 -10.9 0.0 -0.5 0.0 165.59 T0342.try23-opt2.repack- 8.6 8.2 8.4 46.1 62.9 51.1 18.0 0.6 -23.7 2.5 1.9 -0.9 4.0 0.1 4.7 0.9 1.1 1.0 -4.4 -2.8 -4.2 -6.9 -11.0 0.0 -0.5 0.0 165.68 T0342.try26-opt2.repack- 8.7 8.2 8.4 46.9 64.5 52.6 18.3 0.6 -25.9 2.0 1.9 -0.8 3.4 0.1 6.3 0.3 0.3 0.3 -4.0 -2.8 -4.4 -7.2 -11.4 0.0 -0.5 0.0 165.70 T0342.try22-opt1.pdb.gz 8.2 8.0 8.3 45.6 63.1 51.9 18.1 0.6 -24.9 1.5 1.5 -0.5 4.3 0.1 6.8 0.6 0.7 0.6 -3.8 -2.8 -4.0 -7.1 -10.5 0.0 -0.5 0.0 165.83 T0342.try25-opt2.pdb.gz 8.3 8.3 8.6 44.9 62.4 51.7 18.3 -1.4 -24.6 1.8 2.0 -0.9 8.3 0.2 6.4 0.5 0.5 0.4 -3.4 -2.8 -4.1 -7.0 -10.6 0.0 0.0 -1.7 165.92 T0342.try32-opt2.repack- 8.6 8.0 8.2 46.6 64.1 52.1 18.2 0.3 -24.6 1.5 1.4 -0.6 3.4 0.1 5.3 0.7 0.8 0.7 -3.7 -2.5 -4.1 -7.1 -10.6 0.0 -0.5 0.0 166.08 T0342.try25-opt2.repack- 8.3 8.3 8.6 46.0 63.9 52.3 18.5 -1.3 -24.9 1.8 2.0 -0.9 5.7 0.2 6.4 0.5 0.5 0.4 -3.5 -2.8 -4.1 -7.0 -10.6 0.0 0.0 -1.7 166.55 T0342.try27-opt2.pdb.gz 8.2 7.9 8.2 45.0 63.2 51.9 18.3 5.1 -26.3 2.2 1.8 -0.9 4.8 0.1 5.2 0.4 0.6 0.4 -4.4 -2.9 -4.3 -7.1 -10.6 0.0 -0.4 0.0 166.61 T0342.try30-opt2.repack- 8.3 7.9 8.2 46.5 63.4 50.7 17.8 -1.8 -24.5 2.2 2.0 -0.9 10.0 0.2 7.7 0.3 0.4 0.3 -4.4 -2.6 -4.2 -7.5 -11.6 0.0 0.0 -1.7 166.89 T0342.try21-opt2.pdb.gz 8.1 7.9 8.3 45.7 63.4 52.1 18.1 0.7 -24.6 1.5 1.5 -0.5 4.7 0.1 6.8 0.7 0.8 0.7 -3.8 -2.8 -4.1 -7.0 -10.5 0.0 -0.5 0.0 167.25 T0342.try22-opt2.repack- 8.5 7.9 8.2 46.7 64.1 52.2 18.1 0.4 -24.7 1.5 1.4 -0.6 3.9 0.1 6.5 0.6 0.7 0.6 -3.7 -2.6 -4.0 -7.0 -10.5 0.0 -0.5 0.0 168.04 T0342.try39-opt2.pdb.gz 8.1 7.7 8.3 45.4 62.7 52.7 18.3 0.3 -21.6 3.3 1.3 -0.8 4.9 0.2 2.2 0.9 1.0 0.8 -3.0 -2.4 -3.8 -6.6 -10.9 0.0 0.0 0.0 168.69 T0342.try30-opt1.pdb.gz 8.4 7.9 8.2 46.4 62.9 50.5 17.7 -1.9 -26.2 2.3 2.0 -0.8 13.5 0.2 8.3 0.3 0.4 0.3 -4.4 -2.7 -4.2 -7.4 -11.4 0.0 0.0 -1.7 168.76 T0342.try23-opt1.pdb.gz 8.6 8.0 8.3 45.9 63.4 51.8 18.1 1.1 -22.5 2.4 2.0 -0.8 3.6 0.1 4.4 1.0 1.2 1.1 -3.9 -2.8 -4.1 -6.9 -10.8 0.0 -0.4 0.0 168.93 T0342.try28-opt2.pdb.gz 8.3 8.0 8.3 44.9 63.3 52.9 18.6 -0.3 -26.6 2.3 2.0 -1.0 5.3 0.1 7.9 0.1 0.2 0.1 0.8 -3.0 -4.2 -6.9 -11.4 0.0 -0.5 0.0 169.17 T0342.try27-opt2.repack- 8.3 7.9 8.2 46.2 64.5 52.6 18.4 5.2 -25.7 2.2 1.8 -0.9 3.5 0.1 5.2 0.4 0.6 0.4 -4.4 -2.9 -4.3 -7.1 -10.6 0.0 -0.4 0.0 169.42 T0342.try21-opt2.repack- 8.6 7.9 8.3 46.9 64.5 52.4 18.2 0.6 -24.8 1.5 1.5 -0.5 4.3 0.1 6.8 0.7 0.8 0.7 -3.7 -2.6 -4.1 -7.0 -10.5 0.0 -0.5 0.0 170.01 T0342.try26-opt2.gromacs 8.8 8.2 8.4 46.2 63.6 52.1 18.2 0.4 -20.5 1.3 2.6 -0.7 1.5 0.1 4.2 1.5 1.7 1.5 -4.0 -3.0 -4.2 -6.8 -10.6 0.0 -0.5 0.0 170.05 T0342.try26-opt1.pdb.gz 8.8 8.2 8.6 46.2 63.7 52.4 18.3 0.3 -24.1 2.1 2.0 -0.7 7.0 0.1 5.6 0.6 0.7 0.6 -3.9 -3.0 -4.3 -7.0 -11.2 0.0 -0.5 0.0 170.31 T0342.try29-opt2.pdb.gz 8.3 7.9 8.2 46.4 63.1 50.8 17.8 -1.8 -26.3 2.3 2.2 -0.8 12.6 0.2 10.5 0.2 0.3 0.2 -4.4 -2.7 -4.2 -7.3 -11.4 0.0 0.0 -1.7 170.33 T0342.try32-opt2.gromacs 8.1 8.0 8.3 45.8 63.2 51.9 18.1 0.3 -18.0 1.4 2.4 -0.5 0.7 0.1 3.7 1.7 2.0 1.8 -3.7 -2.9 -4.0 -6.8 -10.6 0.0 -0.5 0.0 170.36 T0342.try37-opt2.pdb.gz 7.7 7.8 8.1 45.4 62.6 53.1 18.6 2.9 -21.8 4.0 1.3 -0.9 4.9 0.1 2.7 0.8 0.9 0.8 -3.3 -2.5 -3.8 -6.8 -12.2 0.0 0.0 0.0 170.42 T0342.try23-opt2.gromacs 8.6 8.3 8.5 45.3 62.4 50.6 17.9 0.4 -19.2 1.6 2.7 -0.7 1.1 0.1 6.0 1.6 1.9 1.7 -4.3 -2.8 -4.0 -6.5 -10.3 0.0 -0.5 0.0 170.50 T0342.try24-opt2.repack- 8.7 8.1 8.3 46.0 62.8 50.9 17.8 -0.9 -23.1 1.9 1.7 -1.0 10.7 0.4 5.7 0.6 0.8 0.7 -4.3 -2.7 -3.9 -6.8 -10.9 0.0 -0.5 0.0 171.25 T0342.try31-opt2.gromacs 8.4 8.0 8.2 46.6 63.0 51.0 17.8 -1.3 -17.1 1.9 2.9 -0.7 1.1 0.1 6.8 1.8 2.0 1.8 -4.3 -2.8 -4.0 -7.3 -10.9 0.0 0.0 -1.6 171.50 T0342.try26-opt2.gromacs 8.7 8.2 8.4 46.9 64.8 52.5 18.3 0.5 -20.9 1.3 2.6 -0.7 1.0 0.1 4.2 1.5 1.7 1.5 -4.0 -2.9 -4.2 -6.8 -10.6 0.0 -0.5 0.0 171.63 T0342.try28-opt2.repack- 8.4 8.0 8.3 46.1 64.9 53.5 18.6 -0.2 -25.6 2.3 2.0 -1.0 2.8 0.1 7.9 0.1 0.2 0.1 0.9 -2.7 -4.2 -6.9 -11.4 0.0 -0.5 0.0 171.69 T0342.try32-opt2.gromacs 8.5 8.0 8.3 46.2 63.7 52.0 18.1 0.4 -18.5 1.4 2.4 -0.5 0.9 0.1 3.7 1.7 2.0 1.8 -3.8 -2.7 -4.0 -6.8 -10.6 0.0 -0.5 0.0 172.08 T0342.try39-opt2.repack- 8.4 7.7 8.3 46.9 64.5 53.3 18.3 0.3 -22.1 3.3 1.3 -0.8 4.6 0.2 2.2 0.9 1.0 0.8 -3.1 -2.5 -3.8 -6.6 -10.9 0.0 0.0 0.0 172.10 T0342.try27-opt2.gromacs 8.3 8.1 8.3 45.5 63.5 52.1 18.4 5.1 -21.4 1.4 2.6 -0.8 1.1 0.1 4.1 1.5 1.6 1.5 -4.4 -2.9 -4.1 -6.8 -10.2 0.0 -0.4 0.0 172.11 T0342.try29-opt2.repack- 8.2 7.9 8.2 47.2 64.2 51.0 17.8 -1.9 -23.5 2.3 2.2 -0.8 9.6 0.2 10.5 0.2 0.3 0.2 -4.4 -2.7 -4.2 -7.3 -11.4 0.0 0.0 -1.7 172.32 T0342.try24-opt1.pdb.gz 8.7 8.1 8.4 44.4 61.5 50.4 17.8 -1.0 -21.4 2.0 1.8 -1.0 12.6 0.4 5.5 0.9 1.1 0.9 -4.0 -2.7 -3.8 -6.7 -10.6 0.0 -0.5 0.0 172.59 T0342.try27-opt2.gromacs 8.4 8.1 8.3 46.1 64.1 52.5 18.4 5.0 -21.6 1.4 2.6 -0.8 1.1 0.1 4.1 1.5 1.6 1.5 -4.4 -2.8 -4.1 -6.8 -10.2 0.0 -0.4 0.0 173.50 T0342.try22-opt2.gromacs 8.1 8.0 8.4 46.0 63.3 52.0 18.1 0.5 -18.6 1.7 2.5 -0.6 0.9 0.1 6.3 1.7 1.9 1.7 -3.6 -2.8 -4.0 -6.8 -10.6 0.0 -0.5 0.0 173.61 T0342.try23-opt2.gromacs 8.6 8.3 8.5 46.2 63.4 51.1 18.0 0.5 -18.7 1.6 2.7 -0.7 1.2 0.1 6.0 1.6 1.9 1.7 -4.3 -2.9 -4.0 -6.5 -10.3 0.0 -0.5 0.0 173.62 T0342.try25-opt2.gromacs 8.3 8.2 8.5 45.6 62.8 51.7 18.3 -1.4 -17.3 1.3 2.8 -0.7 2.3 0.1 6.4 1.6 1.7 1.6 -3.4 -2.8 -3.9 -6.5 -10.2 0.0 0.0 -1.6 173.74 T0342.try37-opt2.repack- 8.2 7.8 8.1 46.7 65.0 53.7 18.7 2.9 -22.8 4.0 1.3 -0.9 4.4 0.1 2.7 0.8 0.9 0.8 -3.4 -2.5 -3.8 -6.8 -12.2 0.0 0.0 0.0 173.77 T0342.try27-opt1.pdb.gz 8.3 7.9 8.2 45.7 64.1 52.7 18.4 6.3 -24.6 2.2 1.9 -0.9 5.5 0.1 4.7 0.7 0.8 0.7 -4.3 -2.8 -4.2 -6.8 -10.4 0.0 -0.4 0.0 173.99 T0342.try31-opt2.gromacs 8.4 8.0 8.2 47.7 64.2 51.4 17.9 -1.3 -17.2 1.9 2.9 -0.7 1.0 0.1 6.8 1.8 2.0 1.8 -4.4 -2.6 -4.0 -7.3 -10.9 0.0 0.0 -1.6 174.01 T0342.try9-opt2.pdb.gz 8.3 8.0 8.2 45.2 60.9 52.5 18.6 1.6 -22.7 1.8 1.8 -1.0 1.2 0.0 2.6 1.0 0.9 0.8 10.7 -2.7 -4.1 -7.1 -12.2 0.0 0.0 0.0 174.19 T0342.try21-opt2.gromacs 8.2 8.0 8.4 46.2 63.8 52.1 18.1 0.7 -18.9 1.7 2.4 -0.5 1.2 0.1 5.7 1.7 1.9 1.7 -3.6 -2.8 -3.9 -6.8 -10.5 0.0 -0.5 0.0 174.23 T0342.try28-opt2.gromacs 8.4 8.1 8.3 45.5 63.7 52.8 18.5 -0.3 -20.8 1.7 2.5 -1.0 1.4 0.1 4.8 1.5 1.7 1.5 0.9 -3.0 -4.1 -6.5 -10.8 0.0 -0.5 0.0 174.35 T0342.try22-opt2.gromacs 8.5 8.0 8.4 46.1 64.4 52.1 18.1 0.5 -19.9 1.7 2.5 -0.6 1.0 0.1 6.3 1.7 1.9 1.7 -3.7 -2.7 -4.0 -6.8 -10.6 0.0 -0.5 0.0 174.36 T0342.try25-opt2.gromacs 8.4 8.2 8.5 46.1 63.3 52.0 18.4 -1.4 -17.7 1.3 2.8 -0.7 1.9 0.1 6.4 1.6 1.7 1.6 -3.5 -2.7 -3.9 -6.5 -10.2 0.0 0.0 -1.6 174.40 T0342.try39-opt2.gromacs 8.2 7.8 8.3 45.7 62.8 53.0 18.3 0.3 -16.9 1.5 2.4 -0.9 1.4 0.1 4.0 1.6 1.7 1.6 -3.0 -2.4 -3.7 -6.3 -10.8 0.0 0.0 0.0 174.41 T0342.try36-opt2.pdb.gz 7.9 8.0 8.5 45.2 61.7 51.4 18.0 8.2 -21.2 3.8 1.3 -0.9 5.4 0.2 1.8 1.1 1.3 1.2 -4.7 -2.3 -3.5 -6.7 -10.8 0.0 0.0 0.0 174.60 T0342.try2-opt2.pdb.gz 8.2 8.0 8.4 46.1 63.7 53.1 18.6 2.7 -24.0 1.7 1.5 -0.3 7.8 0.1 3.7 0.7 0.7 0.7 -0.2 -2.8 -4.1 -7.5 -12.2 0.0 0.0 0.0 174.68 T0342.try21-opt1.pdb.gz 8.4 7.9 8.4 46.3 63.7 52.5 18.2 1.3 -22.9 1.5 1.5 -0.5 5.1 0.0 7.4 0.9 1.1 1.0 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T0342.try7-opt2.pdb.gz 8.3 8.0 8.2 45.4 62.0 53.7 18.9 2.5 -23.1 1.8 1.8 -0.9 1.0 0.0 2.8 1.0 0.9 0.8 10.0 -2.7 -4.1 -6.9 -11.9 0.0 0.0 0.0 177.57 T0342.try9-opt2.repack-n 8.5 8.0 8.2 46.5 62.8 53.2 18.7 1.5 -23.6 1.8 1.8 -1.0 1.9 0.0 2.6 1.0 0.9 0.8 10.7 -2.8 -4.1 -7.1 -12.2 0.0 0.0 0.0 178.16 T0342.try2-opt2.repack-n 8.1 8.0 8.4 47.5 65.2 53.5 18.6 3.0 -22.5 1.7 1.5 -0.3 6.3 0.1 3.7 0.7 0.7 0.7 -0.2 -2.7 -4.1 -7.5 -12.2 0.0 0.0 0.0 178.35 T0342.try37-opt2.gromacs 8.1 7.8 8.2 46.1 64.8 53.9 18.7 2.8 -17.2 1.7 2.5 -0.8 1.4 0.1 2.6 1.6 1.8 1.6 -3.3 -2.4 -3.7 -6.6 -11.2 0.0 0.0 0.0 178.51 T0342.try36-opt2.repack- 8.3 8.0 8.5 46.5 63.5 52.4 18.0 8.5 -21.8 3.8 1.3 -0.9 5.3 0.2 1.8 1.1 1.3 1.2 -4.8 -2.3 -3.5 -6.7 -10.8 0.0 0.0 0.0 178.74 T0342.try8-opt2.pdb.gz 8.3 8.1 8.4 45.4 62.7 54.0 18.9 3.1 -24.3 1.7 1.8 -0.7 1.1 0.1 3.2 1.0 0.9 0.7 10.2 -2.8 -4.2 -6.8 -11.8 0.0 0.0 0.0 178.76 T0342.try24-opt2.gromacs 8.7 8.2 8.5 46.2 62.4 51.1 17.9 -1.0 -15.6 1.8 2.8 -0.7 3.6 0.2 7.4 1.8 2.0 1.9 -4.3 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1.7 1.8 -0.7 1.8 0.1 3.2 1.0 0.9 0.7 10.1 -2.9 -4.2 -6.8 -11.8 0.0 0.0 0.0 181.32 T0342.try16-opt2.gromacs 8.1 8.2 8.0 45.5 62.9 52.7 18.2 1.5 -19.1 2.0 2.5 -0.6 1.9 0.2 5.5 1.8 2.0 1.8 3.4 -2.7 -4.1 -7.0 -11.1 0.0 0.0 0.0 181.44 T0342.try32-opt1-scwrl.p 8.6 8.0 8.2 47.4 65.3 52.1 18.2 0.3 -28.7 1.5 1.4 -0.6 20.2 0.1 6.1 0.6 0.7 0.6 -3.7 -2.7 -4.1 -7.0 -10.5 0.0 -0.0 -0.4 181.52 T0342.try35-opt2.pdb.gz 7.9 7.9 8.4 45.5 61.7 52.3 18.4 4.5 -20.7 3.9 1.3 -0.8 7.3 0.2 2.8 0.9 1.0 0.9 1.7 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 181.79 chimera-35-2-2.pdb~ 7.9 7.9 8.4 45.5 61.7 52.3 18.4 4.5 -20.7 3.9 1.3 -0.8 7.3 0.2 2.8 0.9 1.0 0.9 1.7 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 181.79 chimera-35-2.pdb~ 7.9 7.9 8.4 45.5 61.7 52.3 18.4 4.5 -20.7 3.9 1.3 -0.8 7.3 0.2 2.8 0.9 1.0 0.9 1.7 -2.4 -3.8 -6.5 -10.8 0.0 0.0 0.0 181.79 T0342.try7-opt1.pdb.gz 8.4 8.0 8.3 45.8 62.7 53.8 18.9 2.7 -21.9 1.7 1.9 -0.9 1.3 0.1 3.3 1.0 0.9 0.8 10.0 -2.6 -4.0 -6.6 -11.3 0.0 0.0 0.0 182.06 T0342.try35-opt2.repack- 8.2 7.9 8.4 46.2 63.1 52.7 18.4 4.4 -21.9 3.9 1.3 -0.8 6.5 0.2 2.8 0.9 1.0 0.9 1.7 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 182.32 T0342.try29-opt1.pdb.gz 8.5 7.9 8.2 47.0 64.5 51.5 17.8 -1.7 -25.8 2.4 2.4 -0.9 20.1 0.3 8.4 0.6 0.6 0.5 -4.2 -2.6 -4.0 -7.2 -11.3 0.0 -0.2 -0.3 182.54 T0342.try8-opt1.pdb.gz 8.4 8.1 8.4 45.6 63.2 54.1 19.0 3.1 -22.5 1.7 1.8 -0.7 1.2 0.1 3.2 1.0 0.9 0.8 10.1 -2.7 -4.1 -6.6 -11.5 0.0 0.0 0.0 182.57 T0342.try2-opt2.gromacs0 8.2 8.1 8.4 46.5 64.0 53.3 18.6 2.7 -17.0 1.3 2.3 -0.1 1.7 0.1 4.6 1.6 1.8 1.7 -0.0 -2.7 -3.9 -7.1 -11.5 0.0 0.0 0.0 182.57 T0342.try16-opt2.gromacs 8.2 8.2 8.0 45.6 63.6 52.5 18.2 1.7 -19.4 2.0 2.5 -0.6 2.3 0.2 5.5 1.8 2.0 1.8 3.4 -2.6 -4.1 -7.0 -11.1 0.0 0.0 0.0 182.82 T0342.try26-opt1-scwrl.p 8.8 8.2 8.6 48.3 65.5 53.2 18.3 0.3 -27.4 2.1 2.0 -0.7 18.6 0.1 5.6 0.6 0.7 0.6 -4.0 -2.8 -4.3 -7.0 -11.2 0.0 -0.1 -0.3 183.33 T0342.try36-opt2.gromacs 8.3 8.1 8.6 46.8 63.9 52.4 18.1 8.4 -18.2 1.8 2.6 -0.8 1.4 0.1 4.3 1.6 1.9 1.7 -4.8 -2.3 -3.4 -6.4 -10.7 0.0 0.0 0.0 183.35 T0342.try17-opt2.pdb.gz 8.5 7.8 8.1 47.1 64.4 53.1 18.5 -0.7 -25.0 1.9 1.4 -0.7 9.4 0.3 3.8 1.2 1.2 1.1 7.6 -2.6 -3.9 -7.2 -11.6 0.0 0.0 0.0 183.76 T0342.try9-opt2.gromacs0 8.3 8.1 8.4 45.9 61.5 52.8 18.6 1.6 -18.5 1.4 2.4 -1.0 0.7 0.0 4.0 1.5 1.4 1.3 10.7 -2.7 -4.0 -6.9 -11.8 0.0 0.0 0.0 183.84 T0342.try15-opt2.pdb.gz 8.2 8.0 8.1 45.6 62.6 52.9 18.4 2.0 -24.7 1.8 1.5 -0.3 12.0 0.3 9.1 0.8 0.9 0.8 -1.0 -2.4 -3.6 -6.5 -10.6 0.0 0.0 0.0 184.01 T0342.try15-opt2.repack- 8.4 8.0 8.1 46.0 63.5 53.1 18.4 2.3 -23.8 1.8 1.5 -0.3 9.2 0.3 9.1 0.8 0.9 0.8 -1.0 -2.4 -3.6 -6.5 -10.6 0.0 0.0 0.0 184.03 T0342.try1-opt2.pdb.gz 8.3 7.8 8.1 45.8 60.9 51.6 18.1 -0.1 -24.9 1.7 1.8 -0.5 10.9 0.1 17.1 0.7 0.8 0.7 -0.4 -2.7 -4.0 -7.3 -9.9 0.0 -0.5 0.0 184.03 T0342.try35-opt2.gromacs 8.0 7.9 8.5 45.8 62.0 52.3 18.4 4.5 -16.9 1.9 2.5 -0.5 1.4 0.1 4.5 1.5 1.7 1.5 1.7 -2.4 -3.7 -6.3 -10.3 0.0 0.0 0.0 184.11 T0342.try28-opt1.pdb.gz 8.3 7.9 8.2 46.1 65.5 54.0 18.8 4.6 -24.2 2.1 2.0 -0.9 7.5 0.1 6.5 0.5 0.6 0.5 0.7 -2.8 -4.0 -6.4 -10.8 0.0 -0.4 0.0 184.23 T0342.try38-opt2.repack- 7.6 7.7 8.1 47.1 64.1 53.4 18.6 17.7 -23.4 3.2 1.3 -0.9 3.9 0.2 2.3 0.9 1.0 0.9 -5.2 -2.5 -3.7 -6.8 -11.1 0.0 0.0 0.0 184.38 T0342.try7-opt2.gromacs0 8.4 8.0 8.2 45.9 62.4 53.8 18.9 2.5 -19.3 1.3 2.3 -0.9 0.7 0.1 2.7 1.5 1.4 1.3 10.0 -2.8 -4.0 -6.5 -11.4 0.0 0.0 0.0 184.44 T0342.try5-opt2.pdb.gz 8.0 8.0 8.4 45.9 62.6 52.6 18.3 1.6 -23.6 1.0 1.8 -0.3 5.8 0.1 10.1 0.8 0.8 0.8 7.9 -2.7 -4.1 -7.2 -12.0 0.0 0.0 0.0 184.58 T0342.try35-opt2.gromacs 8.4 7.9 8.5 46.4 63.1 52.5 18.4 4.5 -18.2 1.9 2.5 -0.5 1.4 0.1 4.5 1.5 1.7 1.5 1.7 -2.4 -3.7 -6.3 -10.3 0.0 0.0 0.0 184.98 T0342.try1-opt2.repack-n 8.3 7.8 8.1 46.8 62.0 52.1 18.2 0.2 -24.4 1.7 1.8 -0.5 8.5 0.1 17.1 0.7 0.8 0.7 -0.4 -2.7 -4.0 -7.3 -9.9 0.0 -0.5 0.0 185.16 T0342.try9-opt2.gromacs0 8.6 8.1 8.4 46.7 62.8 53.5 18.7 1.4 -20.4 1.4 2.4 -1.0 1.3 0.0 4.0 1.5 1.4 1.3 10.7 -2.7 -4.0 -6.9 -11.8 0.0 0.0 0.0 185.55 T0342.try7-opt2.gromacs0 8.6 8.0 8.2 46.9 63.3 54.1 19.0 2.2 -20.9 1.3 2.3 -0.9 1.4 0.1 2.7 1.5 1.4 1.3 10.0 -2.8 -4.0 -6.5 -11.4 0.0 0.0 0.0 185.68 T0342.try38-opt1.pdb.gz 7.4 7.8 8.2 45.6 62.5 52.7 18.5 17.5 -21.2 3.8 1.3 -0.9 5.1 0.2 2.0 1.1 1.2 1.1 -4.8 -2.3 -3.6 -6.6 -10.8 0.0 0.0 0.0 185.68 T0342.try5-opt2.repack-n 8.1 8.0 8.4 46.2 62.9 53.0 18.3 1.6 -23.4 1.0 1.8 -0.3 5.4 0.1 10.1 0.8 0.8 0.8 7.9 -2.5 -4.1 -7.2 -12.0 0.0 0.0 0.0 185.73 T0342.try38-opt2.gromacs 7.3 7.7 8.2 45.5 62.9 52.8 18.5 17.6 -17.9 1.6 2.4 -0.9 1.0 0.1 2.5 1.6 1.8 1.7 -5.1 -2.4 -3.6 -6.5 -11.0 0.0 0.0 0.0 185.74 T0342.try17-opt2.repack- 8.6 7.8 8.1 48.3 66.3 53.4 18.6 -0.7 -24.8 1.9 1.4 -0.7 7.5 0.3 3.8 1.2 1.2 1.1 7.7 -2.5 -3.9 -7.2 -11.6 0.0 0.0 0.0 185.86 T0342.try6-opt2.pdb.gz 8.3 8.0 8.2 47.7 64.5 52.8 18.2 0.1 -20.6 2.4 1.4 -0.7 6.0 0.1 3.4 1.4 1.4 1.3 5.9 -2.4 -3.6 -6.7 -11.0 0.0 0.0 0.0 186.06 T0342.try8-opt2.gromacs0 8.4 8.1 8.5 46.0 63.3 54.0 18.9 3.0 -20.0 1.3 2.5 -0.6 0.7 0.0 2.7 1.5 1.4 1.3 10.1 -2.8 -4.1 -6.5 -11.3 0.0 0.0 0.0 186.38 T0342.try6-opt2.repack-n 8.2 8.0 8.2 48.4 65.6 52.7 18.2 0.4 -20.9 2.4 1.4 -0.7 5.1 0.1 3.4 1.4 1.4 1.3 5.9 -2.3 -3.6 -6.7 -11.0 0.0 0.0 0.0 186.91 T0342.try8-opt2.gromacs0 8.4 8.1 8.5 46.6 64.3 54.3 18.9 2.8 -21.1 1.3 2.5 -0.6 1.0 0.0 2.7 1.5 1.4 1.3 10.1 -2.8 -4.1 -6.5 -11.3 0.0 0.0 0.0 187.21 T0342.try31-opt1-scwrl.p 8.6 7.9 8.1 47.6 64.6 51.2 17.9 -1.9 -28.0 2.3 2.0 -0.9 31.4 0.2 7.4 0.4 0.5 0.4 -4.4 -2.7 -4.2 -7.6 -11.6 0.0 0.0 -1.6 187.52 T0342.try38-opt2.gromacs 7.7 7.7 8.2 46.4 64.6 53.4 18.6 17.6 -19.5 1.6 2.4 -0.9 1.0 0.1 2.5 1.6 1.8 1.7 -5.1 -2.5 -3.6 -6.5 -11.0 0.0 0.0 0.0 187.78 T0342.try4-opt2.pdb.gz 8.4 8.2 8.5 45.4 63.4 54.2 19.0 3.2 -22.7 1.8 1.3 -0.5 4.8 0.1 5.0 1.1 1.0 0.9 10.2 -2.8 -4.2 -6.7 -11.8 0.0 0.0 0.0 187.83 T0342.try33-opt2.pdb.gz 8.3 8.2 8.4 45.4 62.7 53.2 18.6 0.6 -18.7 2.0 1.4 -0.4 8.0 0.1 3.9 1.4 1.6 1.5 5.3 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 188.13 T0342.try4-opt2.repack-n 8.4 8.2 8.5 46.7 64.8 54.3 19.0 2.9 -23.6 1.8 1.3 -0.5 3.8 0.1 5.0 1.1 1.0 0.9 10.2 -2.8 -4.2 -6.7 -11.8 0.0 0.0 0.0 188.31 T0342.try22-opt1-scwrl.p 8.7 8.0 8.3 47.8 65.9 52.3 18.2 0.4 -28.5 1.5 1.5 -0.5 24.8 0.1 6.8 0.6 0.7 0.6 -3.7 -2.7 -4.0 -7.1 -10.5 0.0 0.0 -0.4 188.54 T0342.try30-opt1-scwrl.p 8.6 7.9 8.2 47.4 63.8 51.0 17.8 -1.9 -27.5 2.3 2.0 -0.8 31.7 0.2 8.3 0.3 0.4 0.3 -4.4 -2.7 -4.2 -7.4 -11.4 0.0 0.0 -1.6 188.56 T0342.try4-opt2.gromacs0 8.5 8.1 8.5 45.9 63.5 54.2 19.0 3.2 -19.0 1.5 2.2 -0.6 1.0 0.1 2.9 1.5 1.4 1.3 10.2 -2.7 -4.1 -6.3 -11.2 0.0 0.0 0.0 188.96 T0342.try20-opt2.pdb.gz 8.7 8.3 8.6 47.3 64.9 53.5 18.4 -0.5 -20.0 2.6 1.4 -0.7 5.0 0.2 3.1 1.3 1.4 1.3 9.2 -2.4 -3.4 -6.9 -12.1 0.0 0.0 0.0 189.24 T0342.try33-opt2.repack- 8.4 8.2 8.4 46.6 64.1 53.7 18.6 0.7 -20.2 2.0 1.4 -0.4 7.5 0.1 3.9 1.4 1.6 1.5 5.3 -2.5 -3.8 -6.5 -10.8 0.0 0.0 0.0 189.37 T0342.try2-opt1.pdb.gz 8.5 8.1 8.5 47.2 65.1 53.9 18.7 2.9 -21.3 1.4 1.6 -0.3 9.4 0.1 6.3 1.1 1.3 1.3 -0.2 -2.7 -3.9 -6.8 -10.7 0.0 0.0 0.0 189.48 T0342.try21-opt1-scwrl.p 8.8 7.9 8.4 48.0 65.4 52.4 18.2 1.1 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T0342.try4-opt2.gromacs0 8.5 8.1 8.5 46.8 64.6 54.5 19.0 2.9 -20.4 1.5 2.2 -0.6 2.2 0.1 2.9 1.5 1.4 1.3 10.2 -2.7 -4.1 -6.3 -11.2 0.0 0.0 0.0 190.91 T0342.try34-opt2.pdb.gz 8.4 8.3 8.6 45.6 62.0 53.2 18.8 5.1 -20.7 1.9 1.2 -0.6 7.4 0.2 2.8 1.2 1.4 1.3 8.7 -2.6 -4.1 -6.6 -10.3 0.0 0.0 0.0 190.99 T0342.try20-opt2.repack- 8.7 8.3 8.6 47.8 66.6 54.1 18.5 -0.3 -20.3 2.6 1.4 -0.7 3.8 0.2 3.1 1.3 1.4 1.3 9.2 -2.2 -3.4 -6.9 -12.1 0.0 0.0 0.0 191.00 T0342.try39-opt1-scwrl.p 8.5 7.7 8.3 47.5 66.3 53.7 18.5 0.5 -24.7 3.8 1.3 -0.9 21.7 0.1 2.0 1.0 1.0 0.9 -3.0 -2.3 -3.7 -6.4 -10.7 0.0 0.0 0.0 191.32 T0342.try11-opt2.repack- 8.4 8.0 8.3 47.1 62.3 51.5 17.9 3.8 -22.5 1.8 1.8 -1.0 9.0 0.2 12.6 0.6 0.6 0.5 7.5 -2.7 -4.0 -7.5 -12.7 0.0 -0.2 0.0 191.40 T0342.try33-opt2.gromacs 8.3 8.2 8.5 45.5 63.0 53.3 18.6 0.6 -14.8 1.6 2.6 -0.1 2.3 0.1 5.3 1.7 1.9 1.8 5.3 -2.4 -3.7 -6.0 -9.9 0.0 0.0 0.0 191.70 T0342.try33-opt2.gromacs 8.2 8.2 8.5 45.7 63.6 53.4 18.6 0.7 -15.9 1.6 2.6 -0.1 2.5 0.1 5.3 1.7 1.9 1.8 5.3 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