HEADER UNKNOWN FUNCTION 09-JUN-03 1PM3 COMPND MTH1895; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER SOURCE 3 THERMAUTOTROPHICUS; SOURCE 4 ORGANISM_TAXID: 145262; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET AUTHOR H.YE,C.STEEGBORN,H.WU,NORTHEAST STRUCTURAL GENOMICS AUTHOR 2 CONSORTIUM (NESG) mHIS.A 0 72.51 26.24 -12.77 72.01 27.10 -12.64 74.75 25.13 -12.62 75.53 25.58 -13.47 73.26 24.96 -12.95 73.12 24.47 -14.40 3 0 1000.00-999 ?-999 ?-999 ? mMET^A 1 75.16 24.77 -11.40 74.44 24.42 -10.80 77.16 23.75 -10.24 76.47 23.12 -9.42 76.57 24.91 -11.04 76.81 26.21 -10.27 2 0 1000.00-999 ?-999 ?-999 ? mARG^A 2 78.45 23.48 -10.49 78.84 24.08 -11.19 79.73 22.90 -8.49 80.72 23.63 -8.43 79.21 22.41 -9.84 80.42 22.01 -10.71 2 0 1000.00-999 ?-999 ?-999 ? mILE.A 3 79.08 22.48 -7.41 78.31 21.86 -7.59 80.96 22.69 -5.88 81.68 23.64 -5.65 79.49 22.90 -6.10 78.68 22.20 -5.00 3 0 1000.00-999 ?-999 ?-999 ? mVAL.A 4 81.44 21.45 -5.97 80.77 20.75 -6.20 83.82 21.99 -6.67 84.56 22.88 -6.24 82.87 21.23 -5.74 83.23 19.73 -5.79 3 0 1000.00-999 ?-999 ?-999 ? mGLU.A 5 83.81 21.62 -7.95 83.14 20.90 -8.14 84.48 23.69 -9.25 85.39 24.34 -9.76 84.67 22.20 -8.97 84.48 21.43 -10.28 2 0 1000.00-999 ?-999 ?-999 ? mGLU.A 6 83.31 24.24 -8.91 82.66 23.61 -8.47 82.76 26.54 -7.98 83.63 27.26 -7.49 83.04 25.65 -9.19 81.83 25.79 -10.13 2 0 1000.00-999 ?-999 ?-999 ? mMET.A 7 81.51 26.46 -7.53 80.96 25.78 -8.02 81.57 26.99 -5.09 80.92 27.15 -4.07 80.98 27.27 -6.45 79.47 27.09 -6.40 2 0 1000.00-999 ?-999 ?-999 ? mVAL.A 8 82.82 26.53 -5.09 83.22 26.43 -6.00 84.91 26.76 -3.96 85.55 26.66 -5.00 83.52 26.22 -3.86 83.60 24.70 -3.62 3 0 1000.00-999 ?-999 ?-999 ? mGLY.A 9 85.38 27.33 -2.86 84.76 27.32 -2.07 86.55 29.30 -3.43 87.53 30.01 -3.65 86.70 27.92 -2.83-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mLYS.A 10 85.29 29.66 -3.69 84.62 28.97 -3.44 84.80 31.97 -3.15 84.24 31.66 -2.08 84.92 30.94 -4.27 83.60 30.79 -5.00 2 0 1000.00-999 ?-999 ?-999 ? mGLU^A 11 85.32 33.17 -3.38 85.73 33.28 -4.29 83.90 34.87 -2.29 83.23 35.09 -3.29 85.27 34.22 -2.38 86.30 35.28 -2.70 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 12 83.50 35.17 -1.08 84.14 34.95 -0.35 82.47 37.21 -0.40 83.20 37.42 0.57 82.22 35.79 -0.86 81.46 35.05 0.23 3 0 1000.00-999 ?-999 ?-999 ? mLEU^A 13 81.87 38.19 -1.08 81.31 37.90 -1.85 80.75 40.15 -0.11 79.66 39.87 -0.62 82.06 39.58 -0.67 82.50 40.44 -1.86 3 0 1000.00-999 ?-999 ?-999 ? mASP.A 14 80.85 40.94 0.96 81.77 41.06 1.33 79.39 42.78 0.60 80.08 42.99 -0.41 79.67 41.57 1.51 79.91 42.02 2.96 2 0 1000.00-999 ?-999 ?-999 ? mSER.A 15 78.39 43.58 0.93 77.90 43.33 1.76 79.14 45.83 0.15 79.13 46.76 -0.65 78.07 44.74 0.10 76.73 45.30 0.56 2 0 1000.00-999 ?-999 ?-999 ? mSER.A 16 80.07 45.72 1.08 79.98 44.91 1.66 82.39 46.32 0.51 83.46 46.89 0.78 81.13 46.70 1.24 81.44 46.88 2.71 2 0 1000.00-999 ?-999 ?-999 ? mALA.A 17 82.28 45.37 -0.41 81.35 45.00 -0.51 84.47 44.23 -0.33 85.63 44.09 -0.74 83.41 44.90 -1.20 84.02 46.06 -1.97 2 0 1000.00-999 ?-999 ?-999 ? mLYS.A 18 84.09 43.84 0.88 83.14 44.05 1.12 84.86 41.65 1.49 83.81 41.21 1.02 85.02 43.16 1.75 84.68 43.51 3.19 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 19 85.89 40.85 1.75 86.71 41.32 2.08 85.58 38.79 2.92 86.42 38.90 3.80 85.80 39.42 1.56 87.07 38.83 0.97 3 0 1000.00-999 ?-999 ?-999 ? mILE^A 20 84.43 38.13 3.06 83.85 38.14 2.25 84.79 36.16 4.43 85.01 35.69 5.55 84.05 37.47 4.30 82.57 37.15 4.30 3 0 1000.00-999 ?-999 ?-999 ? mGLY^A 21 85.12 35.55 3.29 84.85 36.05 2.46 85.54 33.52 1.99 85.03 34.10 1.02 85.81 34.28 3.27-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mLYS^A 22 85.88 32.23 1.96 86.30 31.90 2.81 84.59 30.36 1.08 84.25 30.13 2.25 85.65 31.41 0.78 86.94 30.74 0.35 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 23 84.06 29.73 0.03 84.42 30.02 -0.86 83.68 27.41 0.62 84.49 26.85 -0.10 83.04 28.72 0.20 82.22 28.49 -1.08 3 0 1000.00-999 ?-999 ?-999 ? mLYS^A 24 83.30 26.94 1.80 82.63 27.53 2.26 82.90 24.58 1.92 83.35 23.60 1.32 83.81 25.71 2.37 83.77 25.85 3.89 2 0 1000.00-999 ?-999 ?-999 ? mASP^A 25 81.61 24.74 2.18 81.38 25.59 2.65 79.32 24.49 1.61 79.32 25.71 1.49 80.62 23.74 1.82 80.50 22.72 2.96 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 26 78.21 23.77 1.56 78.35 22.79 1.67 75.84 23.62 2.10 75.48 22.52 1.69 76.90 24.38 1.34 76.51 24.32 -0.12 3 0 1000.00-999 ?-999 ?-999 ? mGLU^A 27 75.34 24.17 3.19 75.71 25.06 3.45 73.07 23.40 3.06 72.69 24.40 2.43 74.31 23.46 3.93 73.98 24.15 5.26 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 28 72.46 22.23 3.02 72.90 21.52 3.57 70.16 21.50 3.16 70.43 20.70 4.07 71.25 22.00 2.24 71.48 20.92 1.18 3 0 1000.00-999 ?-999 ?-999 ? mASP^A 29 68.94 21.96 2.96 68.85 22.64 2.23 67.45 20.10 3.21 67.19 19.98 2.02 67.84 21.47 3.78 66.64 22.40 3.72 2 0 1000.00-999 ?-999 ?-999 ? mILE.A 30 67.42 19.08 4.07 67.64 19.33 5.02 65.70 17.59 3.01 65.53 16.87 2.02 67.08 17.72 3.66 67.17 16.73 4.85 3 0 1000.00-999 ?-999 ?-999 ? mGLU.A 31 64.72 18.30 3.58 65.03 18.83 4.36 63.28 18.76 1.64 63.37 17.96 0.71 63.35 18.29 3.09 62.49 19.21 3.97 2 0 1000.00-999 ?-999 ?-999 ? mSER.A 32 63.12 20.07 1.49 63.07 20.56 2.36 64.16 20.43 -0.77 64.12 20.86 -1.92 63.03 20.74 0.20 62.94 22.25 0.44 2 0 1000.00-999 ?-999 ?-999 ? mGLN.A 33 65.16 19.67 -0.31 65.06 19.38 0.64 66.87 20.64 -1.70 67.50 20.68 -2.75 66.30 19.33 -1.16 65.85 18.43 -2.32 2 0 1000.00-999 ?-999 ?-999 ? mALA^A 34 66.65 21.70 -0.94 66.16 21.51 -0.10 68.28 23.58 -0.50 68.53 23.14 0.63 67.11 23.03 -1.33 65.93 24.01 -1.27 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 35 69.00 24.53 -1.09 68.71 24.75 -2.02 69.54 26.18 0.59 68.50 26.80 0.37 70.11 25.21 -0.43 70.95 26.02 -1.40 3 0 1000.00-999 ?-999 ?-999 ? mGLU^A 36 70.24 26.33 1.71 71.09 25.81 1.77 70.83 28.13 3.26 70.55 29.18 3.84 69.74 27.21 2.75 69.19 26.36 3.89 2 0 1000.00-999 ?-999 ?-999 ? mSER^A 37 72.07 27.74 3.04 72.17 26.87 2.55 74.57 28.08 3.01 74.79 26.91 2.72 73.19 28.55 3.48 73.18 28.65 5.01 2 0 1000.00-999 ?-999 ?-999 ? mLEU^A 38 75.50 29.04 2.93 75.18 29.95 3.19 77.67 28.74 3.76 77.45 29.53 4.68 76.85 28.76 2.50 77.37 29.88 1.60 3 0 1000.00-999 ?-999 ?-999 ? mVAL^A 39 78.61 27.80 3.82 78.65 27.19 3.04 80.82 28.24 4.47 81.44 27.63 3.61 79.48 27.72 4.98 79.63 26.28 5.45 3 0 1000.00-999 ?-999 ?-999 ? mLEU^A 40 81.26 29.39 4.98 80.67 29.80 5.68 83.67 29.59 5.43 83.45 29.15 6.56 82.50 29.95 4.51 82.38 31.49 4.45 3 0 1000.00-999 ?-999 ?-999 ? mGLY^A 41 84.89 29.75 4.93 84.90 30.05 3.97 86.96 30.75 5.98 86.99 31.62 5.13 86.08 29.52 5.72-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mLYS.A 42 87.57 30.82 7.18 87.40 29.98 7.71 89.79 31.54 7.13 90.32 32.29 6.34 88.39 31.90 7.74 88.34 31.76 9.29 2 0 1000.00-999 ?-999 ?-999 ? mGLY.A 43 90.42 30.38 7.46 89.93 29.78 8.10 92.86 29.58 7.77 93.77 28.89 7.34 91.72 30.05 6.90-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.A 44 92.82 29.94 9.04 92.05 30.49 9.37 93.83 28.85 11.20 92.71 28.47 11.54 93.92 29.47 9.83-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.A 54 85.54 28.31 12.82 84.84 27.97 13.44 85.83 29.11 10.65 86.27 29.70 9.68 86.58 28.80 11.90-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLU^A 55 84.59 28.73 10.83 84.45 28.42 11.77 82.43 29.78 10.05 81.97 30.05 11.15 83.51 28.72 9.89 82.91 27.36 10.11 2 0 1000.00-999 ?-999 ?-999 ? mTHR^A 56 81.97 30.34 8.93 82.42 30.02 8.09 79.75 30.82 8.10 79.92 30.46 6.93 80.90 31.33 8.94 81.33 32.66 8.34 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 57 78.57 30.78 8.71 78.58 31.09 9.66 76.50 31.46 7.56 75.82 32.12 8.37 77.38 30.30 8.02 76.55 29.37 8.92 3 0 1000.00-999 ?-999 ?-999 ? mVAL^A 58 76.50 31.70 6.26 77.08 31.07 5.73 74.52 32.26 4.88 74.66 31.49 3.93 75.72 32.77 5.65 76.58 33.57 4.66 3 0 1000.00-999 ?-999 ?-999 ? mPRO^A 59 73.32 32.74 5.26 73.41 33.37 6.03 72.06 32.63 3.17 72.52 33.67 2.72 72.00 32.42 4.68 71.09 33.43 5.32 3 0 1000.00-999 ?-999 ?-999 ? mTYR.A 60 71.59 31.67 2.38 71.21 30.88 2.87 70.78 32.98 0.44 70.96 33.50 -0.66 71.65 31.81 0.93 71.20 30.51 0.28 3 0 1000.00-999 ?-999 ?-999 ? mGLU.A 61 69.84 33.39 1.28 69.81 32.89 2.15 69.68 35.80 0.94 69.11 36.86 0.67 68.93 34.48 0.93 67.78 34.52 1.93 2 0 1000.00-999 ?-999 ?-999 ? mMET.A 62 70.97 35.74 1.26 71.30 34.82 1.44 72.55 37.07 -0.02 72.80 38.18 -0.50 71.82 36.92 1.33 72.83 36.72 2.46 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 63 72.89 35.95 -0.63 72.62 35.11 -0.16 72.86 36.81 -2.92 71.71 36.55 -3.21 73.60 35.98 -1.89 73.79 34.57 -2.41 3 0 1000.00-999 ?-999 ?-999 ? mLYS^A 64 73.55 37.81 -3.47 74.48 37.90 -3.13 73.38 38.24 -5.90 72.55 38.22 -6.79 72.99 38.69 -4.49 73.49 40.11 -4.26 2 0 1000.00-999 ?-999 ?-999 ? mLYS^A 65 74.64 37.88 -6.10 75.22 37.94 -5.29 76.13 36.35 -7.28 76.85 36.30 -6.28 75.10 37.45 -7.42 75.72 38.63 -8.15 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 66 76.21 35.46 -8.27 75.55 35.59 -9.02 77.90 34.29 -9.56 77.33 33.76 -10.51 77.21 34.40 -8.23 76.60 33.05 -7.93 3 0 1000.00-999 ?-999 ?-999 ? mGLY.A 67 79.12 34.82 -9.64 79.47 35.23 -8.80 81.25 34.31 -10.52 81.41 33.23 -9.97 79.87 34.77 -10.88-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mASP.A 68 82.25 35.13 -10.82 82.01 35.97 -11.30 83.60 34.78 -8.93 84.11 33.87 -8.29 83.58 34.76 -10.44 84.58 35.74 -11.03 2 0 1000.00-999 ?-999 ?-999 ? mLYS.A 69 83.02 35.83 -8.35 82.66 36.52 -8.98 81.47 35.88 -6.55 80.62 36.02 -7.41 82.94 35.93 -6.91 83.53 37.24 -6.40 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 70 81.18 35.69 -5.28 81.97 35.58 -4.68 79.54 36.96 -4.09 80.22 37.28 -3.11 79.80 35.65 -4.82 79.56 34.48 -3.85 3 0 1000.00-999 ?-999 ?-999 ? mLEU^A 71 78.55 37.70 -4.55 78.06 37.31 -5.32 77.01 38.95 -3.07 75.93 38.66 -3.55 78.24 38.98 -3.94 78.05 40.02 -5.03 3 0 1000.00-999 ?-999 ?-999 ? mLEU^A 72 77.17 39.24 -1.78 78.11 39.44 -1.51 75.36 40.62 -1.04 76.00 41.57 -1.49 76.03 39.27 -0.87 76.48 39.10 0.56 3 0 1000.00-999 ?-999 ?-999 ? mLYS.A 73 74.08 40.73 -0.67 73.68 39.89 -0.28 73.51 42.94 0.36 73.94 42.56 1.45 73.37 41.98 -0.82 71.89 41.69 -1.10 2 0 1000.00-999 ?-999 ?-999 ? mGLY.A 74 73.18 44.21 0.13 72.87 44.41 -0.80 72.14 45.09 2.15 71.24 44.29 1.94 73.29 45.20 1.18-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mPRO.A 75 72.13 45.90 3.20 72.91 46.53 3.25 69.75 46.44 3.66 68.67 46.13 4.16 71.05 45.86 4.19 71.61 46.67 5.34 3 0 1000.00-999 ?-999 ?-999 ? mGLU.A 76 69.87 47.28 2.64 70.81 47.42 2.34 68.35 47.17 0.75 67.39 47.53 0.07 68.72 47.92 2.02 69.03 49.37 1.65 2 0 1000.00-999 ?-999 ?-999 ? mGLU.A 77 69.14 46.17 0.42 69.90 45.99 1.05 68.09 44.19 -0.42 67.87 44.00 0.79 68.90 45.40 -0.79 70.22 44.99 -1.42 2 0 1000.00-999 ?-999 ?-999 ? mHIS.B 0 70.63 22.12 6.98 70.78 23.02 6.59 71.48 19.72 7.27 72.12 19.25 8.20 70.40 20.77 7.58 69.04 20.21 7.10 3 0 1000.00-999 ?-999 ?-999 ? mMET^B 1 71.71 19.34 6.01 71.13 19.81 5.34 73.94 18.93 5.00 73.79 19.46 3.93 72.74 18.31 5.68 72.23 17.29 4.64 2 0 1000.00-999 ?-999 ?-999 ? mARG^B 2 75.15 18.88 5.50 75.30 18.42 6.37 76.45 18.73 3.39 76.64 17.52 3.47 76.12 19.55 4.65 77.32 19.89 5.51 2 0 1000.00-999 ?-999 ?-999 ? mILE.B 3 76.57 19.39 2.24 76.45 20.38 2.31 78.25 18.04 0.85 78.42 16.85 1.06 76.86 18.66 1.00 76.60 19.50 -0.27 3 0 1000.00-999 ?-999 ?-999 ? mVAL.B 4 79.24 18.84 0.47 78.97 19.80 0.34 81.06 17.36 1.35 81.69 16.33 1.08 80.59 18.33 0.26 81.61 19.49 0.16 3 0 1000.00-999 ?-999 ?-999 ? mGLU.B 5 80.74 17.70 2.59 80.21 18.55 2.66 80.49 15.54 3.77 81.15 14.53 3.56 81.14 16.91 3.74 80.80 17.66 5.03 2 0 1000.00-999 ?-999 ?-999 ? mGLU.B 6 79.20 15.53 4.01 78.78 16.43 4.13 77.62 13.99 2.88 76.39 13.93 2.96 78.46 14.28 4.11 77.58 14.31 5.35 2 0 1000.00-999 ?-999 ?-999 ? mMET.B 7 78.28 13.79 1.74 79.28 13.87 1.82 78.50 13.43 -0.71 78.15 12.83 -1.73 77.59 13.48 0.49 76.46 14.48 0.25 2 0 1000.00-999 ?-999 ?-999 ? mVAL.B 8 79.65 14.06 -0.65 79.83 14.58 0.19 81.56 12.91 -1.38 82.24 13.07 -0.37 80.53 13.95 -1.79 81.23 15.28 -2.15 3 0 1000.00-999 ?-999 ?-999 ? mGLY.B 9 81.65 11.85 -2.17 81.04 11.85 -2.96 81.85 9.49 -1.65 82.34 8.43 -2.00 82.60 10.79 -1.87-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mLYS.B 10 80.65 9.58 -1.08 80.38 10.51 -0.85 79.52 7.65 -2.10 79.39 8.25 -3.16 79.83 8.41 -0.81 78.54 8.86 -0.12 2 0 1000.00-999 ?-999 ?-999 ? mGLU^B 11 79.44 6.32 -2.01 79.62 5.95 -1.09 77.62 5.52 -3.33 76.85 5.65 -2.37 79.12 5.49 -3.16 79.54 4.05 -2.93 2 0 1000.00-999 ?-999 ?-999 ? mVAL^B 12 77.19 5.42 -4.57 77.90 5.33 -5.28 75.40 4.05 -5.34 76.01 3.50 -6.26 75.78 5.43 -4.84 75.43 6.51 -5.87 3 0 1000.00-999 ?-999 ?-999 ? mLEU^B 13 74.38 3.49 -4.71 73.98 4.03 -3.98 72.54 2.22 -5.64 71.63 2.90 -5.14 73.92 2.18 -5.09 73.89 1.21 -3.91 3 0 1000.00-999 ?-999 ?-999 ? mASP.B 14 72.43 1.37 -6.61 73.31 0.93 -6.78 70.01 0.75 -6.56 69.88 1.13 -5.38 71.27 1.04 -7.40 71.68 -0.23 -8.09 2 0 1000.00-999 ?-999 ?-999 ? mSER.B 15 69.06 0.10 -7.23 69.21 0.00 -8.22 68.39 -1.83 -6.27 68.15 -2.37 -5.19 67.90 -0.40 -6.55 66.69 -0.51 -7.44 2 0 1000.00-999 ?-999 ?-999 ? mSER.B 16 69.09 -2.41 -7.25 69.20 -1.84 -8.06 70.97 -3.77 -6.39 71.90 -4.47 -6.78 69.65 -3.76 -7.14 69.88 -4.36 -8.52 2 0 1000.00-999 ?-999 ?-999 ? mALA.B 17 71.04 -2.99 -5.32 70.21 -2.47 -5.13 73.51 -3.00 -5.35 74.42 -3.76 -5.02 72.24 -2.93 -4.51 72.24 -4.05 -3.48 2 0 1000.00-999 ?-999 ?-999 ? mLYS.B 18 73.56 -2.23 -6.44 72.74 -1.69 -6.61 75.46 -0.86 -7.21 74.83 0.17 -7.00 74.75 -2.20 -7.29 74.39 -2.53 -8.75 2 0 1000.00-999 ?-999 ?-999 ? mVAL^B 19 76.78 -0.88 -7.37 77.16 -1.79 -7.55 77.79 1.06 -8.63 78.64 0.68 -9.44 77.59 0.33 -7.30 78.97 0.02 -6.73 3 0 1000.00-999 ?-999 ?-999 ? mILE^B 20 77.01 2.13 -8.82 76.39 2.31 -8.06 78.34 3.81 -10.08 78.87 4.09 -11.16 77.06 2.96 -10.02 75.86 3.92 -10.05 3 0 1000.00-999 ?-999 ?-999 ? mGLY^B 21 78.83 4.22 -8.91 78.30 3.92 -8.12 80.00 5.87 -7.54 79.10 5.73 -6.70 80.03 5.03 -8.81-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mLYS^B 22 80.99 6.74 -7.36 81.67 6.74 -8.09 80.70 9.02 -6.59 81.01 9.44 -7.71 81.02 7.59 -6.18 82.40 7.56 -5.52 2 0 1000.00-999 ?-999 ?-999 ? mVAL^B 23 80.09 9.78 -5.69 79.89 9.31 -4.83 81.00 12.06 -5.96 81.56 12.35 -4.90 79.74 11.17 -5.96 78.75 11.70 -4.89 3 0 1000.00-999 ?-999 ?-999 ? mLYS^B 24 81.43 12.49 -7.14 80.88 12.18 -7.92 82.18 14.82 -7.14 83.00 15.69 -6.82 82.60 13.36 -7.27 83.26 13.17 -8.64 2 0 1000.00-999 ?-999 ?-999 ? mASP^B 25 80.91 15.07 -7.40 80.35 14.27 -7.63 78.88 16.37 -7.44 78.29 15.32 -7.72 80.39 16.43 -7.34 80.97 17.24 -8.51 2 0 1000.00-999 ?-999 ?-999 ? mVAL^B 26 78.25 17.51 -7.20 78.86 18.27 -6.96 76.55 18.97 -7.89 77.25 19.94 -7.58 76.81 17.63 -7.27 76.18 17.61 -5.89 3 0 1000.00-999 ?-999 ?-999 ? mGLU^B 27 75.56 19.02 -8.78 75.10 18.15 -8.95 73.92 20.78 -8.82 73.05 20.00 -8.40 75.20 20.27 -9.44 74.98 20.06 -10.94 2 0 1000.00-999 ?-999 ?-999 ? mVAL^B 28 73.83 22.11 -8.74 74.62 22.60 -9.10 72.15 23.82 -9.13 72.92 24.41 -9.88 72.67 22.76 -8.17 72.99 23.45 -6.85 3 0 1000.00-999 ?-999 ?-999 ? mASP^B 29 70.83 24.02 -9.11 70.31 23.43 -8.50 70.30 26.28 -9.05 69.40 26.51 -8.24 70.25 25.06 -9.95 68.80 24.75 -10.32 2 0 1000.00-999 ?-999 ?-999 ? mILE.B 30 71.37 27.06 -9.21 72.01 26.75 -9.92 70.41 29.23 -8.38 70.40 30.17 -7.58 71.59 28.25 -8.40 72.86 28.95 -8.87 3 0 1000.00-999 ?-999 ?-999 ? mGLU.B 31 69.42 29.00 -9.24 69.56 28.22 -9.84 67.12 29.33 -8.36 66.72 29.99 -7.40 68.24 29.86 -9.27 67.72 30.00 -10.71 2 0 1000.00-999 ?-999 ?-999 ? mSER.B 32 66.62 28.13 -8.67 67.04 27.71 -9.47 66.04 27.03 -6.51 65.23 26.67 -5.64 65.55 27.51 -7.89 64.96 26.31 -8.65 2 0 1000.00-999 ?-999 ?-999 ? mGLN.B 33 67.37 27.04 -6.32 67.89 27.39 -7.10 67.67 25.11 -4.89 67.18 24.70 -3.85 67.99 26.58 -5.08 67.46 27.38 -3.89 2 0 1000.00-999 ?-999 ?-999 ? mALA^B 34 67.95 24.33 -5.93 68.36 24.81 -6.71 68.89 22.14 -6.39 69.64 22.60 -7.24 67.68 22.91 -5.91 66.50 22.61 -6.80 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 35 69.06 20.95 -5.81 68.36 20.72 -5.13 69.74 19.31 -7.40 68.74 18.57 -7.39 70.17 20.07 -6.16 70.47 19.07 -5.02 3 0 1000.00-999 ?-999 ?-999 ? mGLU^B 36 70.48 19.52 -8.49 71.25 20.14 -8.36 70.39 17.36 -9.74 69.44 16.57 -9.64 70.16 18.87 -9.75 70.97 19.51 -10.89 2 0 1000.00-999 ?-999 ?-999 ? mSER^B 37 71.65 16.99 -9.85 72.31 17.74 -9.90 73.36 15.39 -9.18 73.94 16.32 -8.63 72.03 15.59 -9.87 72.12 15.13 -11.32 2 0 1000.00-999 ?-999 ?-999 ? mLEU^B 38 73.83 14.14 -9.19 73.24 13.48 -9.64 76.02 13.53 -9.75 75.56 13.07 -10.78 75.11 13.80 -8.58 74.99 12.54 -7.74 3 0 1000.00-999 ?-999 ?-999 ? mVAL^B 39 77.29 13.84 -9.62 77.56 14.25 -8.74 79.08 12.44 -10.25 79.89 12.63 -9.34 78.18 13.57 -10.72 78.99 14.81 -11.10 3 0 1000.00-999 ?-999 ?-999 ? mLEU^B 40 78.94 11.27 -10.87 78.27 11.26 -11.61 81.01 9.91 -11.24 81.08 10.05 -12.47 79.72 10.12 -10.48 78.86 8.87 -10.55 3 0 1000.00-999 ?-999 ?-999 ? mGLY^B 41 82.01 9.55 -10.45 81.73 9.46 -9.49 83.46 8.00 -11.65 83.57 7.68 -10.46 83.38 9.29 -10.88-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mLYS.B 42 83.85 6.84 -12.09 84.56 6.35 -11.57 82.17 5.33 -13.02 81.06 5.61 -12.60 83.18 6.40 -13.30 84.29 5.93 -14.24 2 0 1000.00-999 ?-999 ?-999 ? mGLY.B 43 82.57 4.09 -13.31 83.50 4.01 -13.67 81.88 2.32 -11.74 81.21 1.34 -11.41 81.70 2.96 -13.10-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.B 54 85.71 9.91 -17.54 86.29 9.12 -17.35 83.46 10.23 -16.57 83.95 10.20 -15.46 84.28 9.83 -17.78-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLU.B 55 82.21 10.61 -16.79 81.93 10.59 -17.76 79.90 10.53 -15.94 79.43 10.45 -17.07 81.32 11.03 -15.71 81.26 12.55 -15.59 2 0 1000.00-999 ?-999 ?-999 ? mTHR^B 56 79.23 10.20 -14.85 79.74 10.31 -14.00 77.04 10.75 -14.19 77.44 11.20 -13.13 77.86 9.73 -14.93 77.67 8.36 -14.25 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 57 75.90 11.10 -14.74 75.66 10.65 -15.60 73.75 11.53 -13.63 72.80 11.43 -14.40 75.09 12.09 -14.08 74.92 13.32 -14.98 3 0 1000.00-999 ?-999 ?-999 ? mVAL^B 58 73.72 11.17 -12.36 74.58 11.31 -11.88 71.53 11.67 -11.28 71.80 12.42 -10.33 72.53 10.61 -11.75 72.89 9.79 -10.51 3 0 1000.00-999 ?-999 ?-999 ? mPRO^B 59 70.37 11.75 -11.95 70.27 11.10 -12.70 69.08 12.59 -10.08 68.51 11.59 -9.64 69.35 12.72 -11.56 68.15 12.29 -12.39 3 0 1000.00-999 ?-999 ?-999 ? mTYR.B 60 69.50 13.59 -9.31 69.96 14.32 -9.81 67.86 13.25 -7.51 67.51 12.97 -6.35 69.31 13.60 -7.86 69.66 14.98 -7.30 3 0 1000.00-999 ?-999 ?-999 ? mGLU.B 61 67.01 13.27 -8.52 67.41 13.52 -9.40 65.49 11.68 -7.47 65.01 11.72 -6.33 65.62 12.95 -8.33 64.96 12.75 -9.70 2 0 1000.00-999 ?-999 ?-999 ? mMET.B 62 65.97 10.57 -8.04 66.38 10.76 -8.93 66.31 8.99 -5.98 65.48 8.49 -5.20 65.93 9.22 -7.45 66.76 8.28 -8.34 2 0 1000.00-999 ?-999 ?-999 ? mVAL.B 63 67.55 9.32 -5.60 68.09 9.70 -6.35 67.02 8.83 -3.12 66.22 9.69 -2.73 68.05 9.14 -4.22 68.88 10.39 -3.74 3 0 1000.00-999 ?-999 ?-999 ? mLYS.B 64 67.05 7.59 -2.62 67.75 7.00 -3.02 66.66 7.41 -0.16 65.88 7.63 0.76 66.13 7.16 -1.57 65.81 5.67 -1.71 2 0 1000.00-999 ?-999 ?-999 ? mLYS^B 65 67.98 7.36 0.02 68.50 7.17 -0.82 70.06 7.93 1.30 70.78 7.67 0.32 68.59 7.57 1.33 68.43 6.32 2.21 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 66 70.52 8.53 2.40 69.82 8.70 3.10 72.43 8.43 3.90 71.96 8.90 4.94 71.92 8.90 2.54 72.15 10.43 2.44 3 0 1000.00-999 ?-999 ?-999 ? mGLY.B 67 73.36 7.47 3.88 73.62 7.16 2.97 75.38 6.80 4.70 75.86 7.62 3.92 73.94 6.95 5.10-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mASP.B 68 76.08 5.79 5.18 75.58 5.20 5.82 77.49 5.40 3.25 78.55 5.45 2.60 77.47 5.60 4.79 78.08 4.37 5.49 2 0 1000.00-999 ?-999 ?-999 ? mLYS.B 69 76.30 5.18 2.69 75.53 5.17 3.33 74.87 5.68 0.76 74.06 6.14 1.57 76.14 4.98 1.25 76.05 3.49 0.93 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 70 74.70 5.73 -0.56 75.43 5.29 -1.09 72.70 5.35 -1.94 73.16 4.76 -2.90 73.54 6.36 -1.16 73.98 7.52 -2.10 3 0 1000.00-999 ?-999 ?-999 ? mLEU^B 71 71.45 5.17 -1.50 71.24 5.74 -0.70 69.53 5.03 -2.99 69.14 6.14 -2.62 70.50 4.24 -2.11 69.77 3.48 -0.99 3 0 1000.00-999 ?-999 ?-999 ? mLEU.B 72 69.14 4.46 -4.14 69.47 3.53 -4.27 66.92 4.59 -5.51 66.04 4.39 -4.68 68.28 5.17 -5.10 69.03 5.33 -6.41 3 0 1000.00-999 ?-999 ?-999 ? mLYS.B 73 66.81 4.34 -6.81 67.66 4.56 -7.28 64.79 2.69 -6.94 65.28 1.87 -6.14 65.63 3.82 -7.52 65.99 3.44 -8.98 2 0 1000.00-999 ?-999 ?-999 ? mGLY.B 74 63.53 2.68 -7.41 63.33 3.42 -8.06 61.37 1.52 -8.02 61.54 1.84 -9.19 62.52 1.70 -7.03-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mPRO.B 75 60.17 1.04 -7.58 60.19 0.86 -6.59 58.18 1.99 -8.93 57.05 1.82 -9.41 58.96 0.79 -8.37 58.11 -0.05 -7.42 3 0 1000.00-999 ?-999 ?-999 ? mGLU.B 76 58.77 3.17 -8.87 59.68 3.14 -8.45 58.75 4.78 -10.71 57.99 4.82 -11.69 58.15 4.39 -9.37 58.33 5.54 -8.35 2 0 1000.00-999 ?-999 ?-999 ?