FoldX 3.0 Beta (2008) by the FoldX Consortium Jesper Borg, Frederic Rousseau, Joost Schymkowitz, Luis Serrano and Francois Stricher ------------------------------------------------------ PDB file analysed: 1shg.pdb Output type: RepairPDB 1shg.pdb Starting Structure 22.64 -37.82 -13.18 -62.33 -3.02 83.79 -79.51 12.41 34.18 80.95 0.00 0.00 0.00 7.17 26.20 0.00 0.00 0.00 0.00 0.00 0.00 Now Optimizing Residues. LYSA6 22.59 -37.82 -13.18 -62.34 -3.00 83.75 -79.52 12.41 34.16 80.95 0.00 0.00 0.00 7.18 26.20 0.00 0.00 0.00 0.00 0.00 0.00 GLUA7 22.07 -37.82 -13.18 -62.32 -2.98 83.72 -79.50 11.89 34.13 80.95 0.00 0.00 0.00 7.18 26.20 0.00 0.00 0.00 0.00 0.00 0.00 LEUA8 22.02 -37.82 -13.18 -62.32 -2.98 83.71 -79.50 11.89 34.13 80.94 0.00 0.00 0.00 7.14 26.20 0.00 0.00 0.00 0.00 0.00 0.00 LEUA12 21.95 -37.82 -13.18 -62.36 -2.98 83.71 -79.57 11.89 34.16 80.95 0.00 0.00 0.00 7.15 26.21 0.00 0.00 0.00 0.00 0.00 0.00 TYRA13 21.90 -37.82 -13.18 -62.38 -2.98 83.71 -79.61 11.89 34.18 80.95 0.00 0.00 0.00 7.15 26.22 0.00 0.00 0.00 0.00 0.00 0.00 ASPA14 21.81 -37.81 -13.18 -62.39 -2.99 83.70 -79.63 11.84 34.18 80.95 0.00 0.00 0.00 7.14 26.22 0.00 0.00 0.00 0.00 0.00 0.00 TYRA15 21.73 -37.81 -13.18 -62.34 -2.99 83.67 -79.57 11.70 34.18 80.94 0.00 0.00 0.00 7.14 26.19 0.00 0.00 0.00 0.00 0.00 0.00 GLNA16 21.33 -37.81 -13.18 -62.35 -2.99 83.66 -79.59 11.36 34.19 80.94 0.00 0.00 0.00 7.09 26.19 0.00 0.00 0.00 0.00 0.00 0.00 GLUA17 21.29 -37.80 -13.20 -62.34 -2.98 83.64 -79.58 11.32 34.19 80.94 0.00 0.00 0.00 7.09 26.19 0.00 0.00 0.00 0.00 0.00 0.00 LYSA18 21.23 -37.91 -13.31 -62.35 -2.99 83.71 -79.60 11.32 34.33 80.94 0.00 0.00 0.00 7.10 26.20 0.00 0.00 0.00 0.00 0.00 0.00 SERA19 21.21 -37.91 -13.31 -62.36 -2.99 83.71 -79.60 11.32 34.33 80.94 0.00 0.00 0.00 7.08 26.20 0.00 0.00 0.00 0.00 0.00 0.00 PROA20 21.21 -37.91 -13.31 -62.36 -2.99 83.71 -79.60 11.32 34.33 80.94 0.00 0.00 0.00 7.08 26.20 0.00 0.00 0.00 0.00 0.00 0.00 ARGA21 21.07 -37.91 -13.31 -62.39 -2.99 83.73 -79.64 11.32 34.35 80.94 0.00 0.00 0.00 6.98 26.20 0.00 0.00 0.00 0.00 0.00 0.00 GLUA22 20.74 -38.00 -13.40 -62.38 -2.99 83.67 -79.63 11.19 34.35 80.94 0.00 0.00 0.00 6.98 26.20 0.00 0.00 0.00 0.00 0.00 0.00 VALA23 20.57 -38.00 -13.40 -62.36 -2.97 83.68 -79.61 10.98 34.35 80.94 0.00 0.00 0.00 6.98 26.20 0.00 0.00 0.00 0.00 0.00 0.00 THRA24 20.33 -37.99 -13.41 -62.36 -2.97 83.65 -79.62 10.76 34.35 80.94 0.00 0.00 0.00 6.97 26.20 0.00 0.00 0.00 0.00 0.00 0.00 LYSA26 20.31 -37.99 -13.41 -62.36 -2.98 83.65 -79.63 10.76 34.36 80.94 0.00 0.00 0.00 6.97 26.20 0.00 0.00 0.00 0.00 0.00 0.00 LYSA27 20.25 -38.01 -13.44 -62.39 -2.98 83.66 -79.67 10.76 34.41 80.94 0.00 0.00 0.00 6.97 26.20 0.00 0.00 0.00 0.00 0.00 0.00 ASPA29 20.07 -38.01 -13.44 -62.36 -2.98 83.62 -79.65 10.58 34.39 80.94 0.00 0.00 0.00 6.98 26.18 0.00 0.00 0.00 0.00 0.00 0.00 ILEA30 19.97 -38.01 -13.44 -62.38 -2.98 83.61 -79.70 10.58 34.40 80.94 0.00 0.00 0.00 6.94 26.18 0.00 0.00 0.00 0.00 0.00 0.00 LEUA31 19.27 -38.01 -13.44 -62.40 -2.98 83.67 -79.71 9.78 34.41 80.94 0.00 0.00 0.00 7.00 26.17 0.00 0.00 0.00 0.00 0.00 0.00 THRA32 19.24 -38.01 -13.44 -62.40 -2.98 83.68 -79.71 9.78 34.42 80.94 0.00 0.00 0.00 6.97 26.17 0.00 0.00 0.00 0.00 0.00 0.00 ASNA35 19.20 -38.02 -13.43 -62.42 -2.98 83.68 -79.74 9.78 34.42 80.95 0.00 0.00 0.00 6.97 26.17 0.00 0.00 0.00 0.00 0.00 0.00 SERA36 19.18 -38.02 -13.43 -62.42 -2.98 83.68 -79.74 9.78 34.42 80.95 0.00 0.00 0.00 6.95 26.17 0.00 0.00 0.00 0.00 0.00 0.00 THRA37 19.15 -38.02 -13.45 -62.42 -2.98 83.68 -79.74 9.78 34.42 80.95 0.00 0.00 0.00 6.94 26.17 0.00 0.00 0.00 0.00 0.00 0.00 ASNA38 19.07 -38.03 -13.46 -62.41 -2.98 83.65 -79.74 9.72 34.42 80.95 0.00 0.00 0.00 6.94 26.17 0.00 0.00 0.00 0.00 0.00 0.00 LYSA39 18.93 -38.03 -13.40 -62.39 -2.97 83.57 -79.73 9.66 34.37 80.94 0.00 0.00 0.00 6.90 26.17 0.00 0.00 0.00 0.00 0.00 0.00 ASPA40 18.51 -38.03 -13.43 -62.39 -2.95 83.55 -79.73 9.27 34.38 80.94 0.00 0.00 0.00 6.90 26.17 0.00 0.00 0.00 0.00 0.00 0.00 TRPA41 18.25 -38.03 -13.43 -62.49 -2.96 83.58 -79.91 9.27 34.38 80.94 0.00 0.00 0.00 6.90 26.16 0.00 0.00 0.00 0.00 0.00 0.00 TRPA42 18.10 -38.03 -13.43 -62.50 -2.96 83.58 -79.92 9.13 34.39 80.94 0.00 0.00 0.00 6.90 26.16 0.00 0.00 0.00 0.00 0.00 0.00 VALA44 18.01 -38.03 -13.43 -62.51 -2.96 83.58 -79.94 9.13 34.40 80.94 0.00 0.00 0.00 6.83 26.16 0.00 0.00 0.00 0.00 0.00 0.00 GLUA45 17.97 -38.03 -13.43 -62.50 -2.96 83.54 -79.92 9.13 34.38 80.94 0.00 0.00 0.00 6.83 26.17 0.00 0.00 0.00 0.00 0.00 0.00 VALA46 17.67 -38.03 -13.43 -62.52 -2.96 83.54 -79.98 8.93 34.38 80.93 0.00 0.00 0.00 6.83 26.17 0.00 0.00 0.00 0.00 0.00 0.00 ASNA47 17.67 -38.03 -13.43 -62.52 -2.96 83.54 -79.98 8.93 34.38 80.93 0.00 0.00 0.00 6.83 26.17 0.00 0.00 0.00 0.00 0.00 0.00 ASPA48 17.66 -38.03 -13.43 -62.52 -2.97 83.54 -79.98 8.93 34.38 80.93 0.00 0.00 0.00 6.82 26.17 0.00 0.00 0.00 0.00 0.00 0.00 ARGA49 17.31 -38.03 -13.57 -62.56 -3.04 83.53 -80.04 8.88 34.38 80.93 0.00 0.00 0.00 6.82 26.17 0.00 0.00 0.00 0.00 0.00 0.00 GLNA50 17.29 -38.03 -13.51 -62.56 -3.04 83.53 -80.04 8.88 34.32 80.93 0.00 0.00 0.00 6.81 26.17 0.00 0.00 0.00 0.00 0.00 0.00 PHEA52 17.12 -38.02 -13.51 -62.54 -3.04 83.51 -80.04 8.86 34.31 80.93 0.00 0.00 0.00 6.67 26.17 0.00 0.00 0.00 0.00 0.00 0.00 TYRA57 16.91 -38.02 -13.51 -62.55 -3.03 83.50 -80.04 8.88 34.33 80.92 0.00 0.00 0.00 6.44 26.16 0.00 0.00 0.00 0.00 0.00 0.00 VALA58 16.86 -38.02 -13.51 -62.57 -3.03 83.51 -80.09 8.91 34.32 80.92 0.00 0.00 0.00 6.45 26.16 0.00 0.00 0.00 0.00 0.00 0.00 LYSA59 16.79 -38.02 -13.51 -62.55 -3.03 83.43 -80.07 8.91 34.29 80.92 0.00 0.00 0.00 6.41 26.16 0.00 0.00 0.00 0.00 0.00 0.00 LYSA60 16.64 -38.02 -13.51 -62.51 -2.99 83.30 -80.02 8.84 34.22 80.92 0.00 0.00 0.00 6.41 26.16 0.00 0.00 0.00 0.00 0.00 0.00 LEUA61 16.64 -38.02 -13.51 -62.51 -2.99 83.30 -80.02 8.84 34.22 80.92 0.00 0.00 0.00 6.41 26.16 0.00 0.00 0.00 0.00 0.00 0.00 ASPA62 16.64 -38.02 -13.51 -62.51 -2.99 83.30 -80.02 8.84 34.22 80.92 0.00 0.00 0.00 6.41 26.16 0.00 0.00 0.00 0.00 0.00 0.00 Now moving residues with bad energies LYSA6 14.71 -39.37 -16.53 -63.06 -2.91 84.42 -80.71 9.07 37.22 80.87 0.00 0.00 0.00 5.73 26.16 0.00 0.00 0.00 0.00 0.00 0.00 GLUA7 12.72 -40.23 -17.42 -62.88 -3.03 83.92 -80.63 8.40 37.93 80.92 0.00 0.00 0.00 5.73 26.17 0.00 0.00 0.00 0.00 0.00 0.00 LEUA8 12.32 -40.22 -17.42 -62.97 -3.03 83.79 -80.87 8.45 38.06 80.88 0.00 0.00 0.00 5.67 26.15 0.00 0.00 0.00 0.00 0.00 0.00 TYRA13 12.01 -40.22 -17.42 -63.22 -3.00 83.82 -81.26 8.47 38.21 80.90 0.00 0.00 0.00 5.72 26.24 0.00 0.00 0.00 0.00 0.00 0.00 ASPA14 11.98 -40.23 -17.42 -63.21 -3.00 83.81 -81.26 8.44 38.21 80.90 0.00 0.00 0.00 5.73 26.24 0.00 0.00 0.00 0.00 0.00 0.00 GLNA16 10.56 -40.17 -18.57 -62.96 -3.04 83.26 -81.09 8.06 38.59 80.90 0.00 0.00 0.00 5.59 26.33 0.00 0.00 0.00 0.00 0.00 0.00 GLUA17 10.49 -40.16 -18.58 -62.95 -3.04 83.25 -81.09 8.00 38.59 80.90 0.00 0.00 0.00 5.58 26.33 0.00 0.00 0.00 0.00 0.00 0.00 LYSA18 10.43 -40.27 -18.69 -62.96 -3.05 83.30 -81.10 8.00 38.72 80.90 0.00 0.00 0.00 5.58 26.33 0.00 0.00 0.00 0.00 0.00 0.00 SERA19 9.09 -40.45 -18.88 -62.73 -3.04 82.73 -81.02 8.00 38.74 80.90 0.00 0.00 0.00 4.84 26.30 0.00 0.00 0.00 0.00 0.00 0.00 PROA20 8.81 -40.46 -18.88 -62.87 -3.04 82.76 -81.23 8.00 38.85 80.90 0.00 0.00 0.00 4.78 26.32 0.00 0.00 0.00 0.00 0.00 0.00 ARGA21 8.32 -40.46 -18.88 -63.06 -2.96 82.83 -81.50 8.00 38.83 80.90 0.00 0.00 0.00 4.62 26.28 0.00 0.00 0.00 0.00 0.00 0.00 THRA24 7.20 -40.54 -18.87 -63.06 -2.98 83.32 -81.47 6.43 38.80 80.97 0.00 0.00 0.00 4.61 26.27 0.00 0.00 0.00 0.00 0.00 0.00 LYSA26 3.83 -41.97 -21.14 -63.49 -3.49 83.81 -82.13 6.46 40.23 81.01 0.00 0.00 0.00 4.55 26.38 0.00 0.00 0.00 0.00 0.00 0.00 LYSA27 3.78 -41.95 -21.14 -63.48 -3.49 83.73 -82.14 6.46 40.23 81.01 0.00 0.00 0.00 4.55 26.38 0.00 0.00 0.00 0.00 0.00 0.00 ILEA30 3.78 -41.95 -21.14 -63.48 -3.49 83.73 -82.14 6.46 40.23 81.01 0.00 0.00 0.00 4.55 26.38 0.00 0.00 0.00 0.00 0.00 0.00 THRA32 3.48 -41.94 -21.14 -63.49 -3.49 83.70 -82.16 6.26 40.21 81.01 0.00 0.00 0.00 4.52 26.36 0.00 0.00 0.00 0.00 0.00 0.00 ASNA35 2.99 -41.97 -21.14 -63.61 -3.49 83.66 -82.40 6.26 40.32 81.02 0.00 0.00 0.00 4.34 26.36 0.00 0.00 0.00 0.00 0.00 0.00 SERA36 2.98 -41.97 -21.14 -63.59 -3.49 83.64 -82.39 6.26 40.32 81.02 0.00 0.00 0.00 4.33 26.36 0.00 0.00 0.00 0.00 0.00 0.00 THRA37 2.95 -42.00 -21.16 -63.61 -3.49 83.68 -82.40 6.26 40.32 81.02 0.00 0.00 0.00 4.32 26.36 0.00 0.00 0.00 0.00 0.00 0.00 ASNA38 2.94 -42.00 -21.17 -63.59 -3.49 83.66 -82.38 6.26 40.32 81.02 0.00 0.00 0.00 4.32 26.36 0.00 0.00 0.00 0.00 0.00 0.00 LYSA39 1.62 -42.00 -21.92 -63.70 -3.52 83.95 -82.49 6.04 40.75 81.03 0.00 0.00 0.00 3.48 26.39 0.00 0.00 0.00 0.00 0.00 0.00 TRPA41 1.61 -42.00 -21.92 -63.70 -3.52 83.95 -82.50 6.05 40.75 81.03 0.00 0.00 0.00 3.48 26.39 0.00 0.00 0.00 0.00 0.00 0.00 VALA44 1.56 -42.00 -21.92 -63.70 -3.52 83.94 -82.49 6.05 40.75 81.03 0.00 0.00 0.00 3.42 26.38 0.00 0.00 0.00 0.00 0.00 0.00 GLUA45 1.55 -42.00 -21.92 -63.71 -3.53 83.97 -82.51 6.05 40.75 81.03 0.00 0.00 0.00 3.42 26.38 0.00 0.00 0.00 0.00 0.00 0.00 VALA46 1.50 -42.00 -21.92 -63.72 -3.53 83.97 -82.53 6.04 40.75 81.02 0.00 0.00 0.00 3.42 26.37 0.00 0.00 0.00 0.00 0.00 0.00 ASNA47 1.49 -42.00 -21.92 -63.71 -3.53 83.96 -82.53 6.04 40.75 81.02 0.00 0.00 0.00 3.42 26.34 0.00 0.00 0.00 0.00 0.00 0.00 ASPA48 0.79 -41.26 -21.18 -63.67 -3.54 83.47 -82.50 5.38 40.43 80.21 0.00 0.00 0.00 3.45 26.34 0.00 0.00 0.00 0.00 0.00 0.00 GLNA50 0.67 -41.26 -21.26 -63.73 -3.59 83.56 -82.55 5.36 40.47 80.22 0.00 0.00 0.00 3.46 26.34 0.00 0.00 0.00 0.00 0.00 0.00 PHEA52 0.34 -41.29 -21.26 -63.77 -3.63 83.45 -82.60 5.38 40.41 80.22 0.00 0.00 0.00 3.44 26.36 0.00 0.00 0.00 0.00 0.00 0.00 TYRA57 -0.40 -41.29 -21.26 -63.81 -3.65 83.47 -82.65 5.41 40.46 80.21 0.00 0.00 0.00 2.70 26.37 0.00 0.00 0.00 0.00 0.00 0.00 VALA58 -0.51 -41.29 -21.26 -63.78 -3.65 83.43 -82.64 5.30 40.47 80.19 0.00 0.00 0.00 2.72 26.34 0.00 0.00 0.00 0.00 0.00 0.00 LYSA59 -0.55 -41.33 -21.31 -63.78 -3.65 83.44 -82.64 5.30 40.51 80.19 0.00 0.00 0.00 2.70 26.34 0.00 0.00 0.00 0.00 0.00 0.00 LYSA60 -0.56 -41.29 -21.27 -63.78 -3.65 83.44 -82.65 5.30 40.48 80.19 0.00 0.00 0.00 2.66 26.34 0.00 0.00 0.00 0.00 0.00 0.00 LEUA61 -0.60 -41.29 -21.27 -63.80 -3.65 83.43 -82.68 5.30 40.49 80.19 0.00 0.00 0.00 2.67 26.34 0.00 0.00 0.00 0.00 0.00 0.00 ASPA62 -0.65 -41.29 -21.27 -63.85 -3.74 83.48 -82.74 5.30 40.60 80.19 0.00 0.00 0.00 2.67 26.34 0.00 0.00 0.00 0.00 0.00 0.00