HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-OCT-08 3ERM COMPND UNCHARACTERIZED CONSERVED PROTEIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SYRINGAE PV. TOMATO; SOURCE 3 ORGANISM_TAXID: 323; SOURCE 4 STRAIN: STR. DC3000; SOURCE 5 GENE: PSEUDOMONAS SYRINGAE PV. TOMATO, PSPTO1197, PSPTO_1197; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR K.TAN,M.ZHOU,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 29 8 HET MSE A 59 8 HET MSE B 29 8 HET MSE B 59 8 HET MSE C 29 13 HET MSE C 59 8 HET MSE D 29 8 HET MSE D 59 8 HET MSE E 29 8 HET MSE E 59 8 HET SO4 B 89 5 SITE 1 AC1 2 PRO B 45 GLY B 46 mVAL~A 18 75.36 44.83 37.55 74.56 44.98 38.13 77.14 43.21 36.88 77.14 42.39 35.96 76.55 44.62 36.67 77.59 45.80 36.79 3 0 36.70-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~A 19 77.58 42.89 38.10 77.49 43.63 38.76 77.13 40.59 38.99 77.29 39.38 38.84 78.13 41.55 38.39 79.34 41.66 39.32 2 0 34.24-999 ?-999 ?-999 ? O4 SO4 B 89 mARG~A 20 76.13 41.13 39.67 76.25 42.11 39.85 74.28 39.76 38.90 73.80 38.62 38.97 74.96 40.38 40.12 73.99 41.27 40.88 2 0 34.96-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~A 21 74.25 40.50 37.79 74.62 41.42 37.88 74.53 38.77 36.00 73.97 37.81 35.46 73.70 39.96 36.55 73.55 41.04 35.51 2 0 33.56-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 22 75.85 38.85 36.15 76.16 39.71 36.56 76.64 36.61 36.76 76.96 35.46 36.42 76.76 37.78 35.76 78.18 38.31 35.78 3 0 30.30-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 23 76.21 36.94 37.97 76.11 37.92 38.12 74.62 35.19 38.65 74.58 33.96 38.70 75.91 35.94 38.99 75.80 36.58 40.37 2 0 30.52-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~A 24 73.57 35.95 38.33 73.75 36.93 38.41 72.45 34.56 36.62 71.91 33.44 36.55 72.29 35.40 37.89 71.25 36.52 37.65 2 0 31.08-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 25 73.21 35.06 35.64 73.57 35.97 35.83 74.22 32.97 34.66 73.82 31.93 34.13 73.48 34.29 34.42 74.19 35.13 33.38 2 0 28.21-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~A 26 75.28 32.99 35.46 75.52 33.88 35.84 75.11 30.70 36.42 75.26 29.50 36.18 76.00 31.75 35.73 77.24 31.99 36.58 3 0 25.62-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~A 27 74.21 31.19 37.28 74.24 32.18 37.40 72.28 29.66 37.01 71.98 28.45 37.12 73.26 30.32 37.98 72.49 31.10 39.04 2 0 26.97-999 ?-999 ?-999 ? O4 SO4 B 89 mGLN~A 28 71.80 30.47 36.07 72.12 31.41 36.14 71.57 29.02 34.10 70.93 28.11 33.60 70.89 30.01 35.03 70.33 31.20 34.26 2 0 26.67-999 ?-999 ?-999 ? O4 SO4 B 89 mMETA 29 72.88 29.20 33.89 73.22 30.05 34.29 73.68 26.86 33.82 73.46 25.83 33.15 73.73 28.26 33.16 75.16 28.83 33.12 2 0 23.00-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 30 73.85 26.84 35.14 73.98 27.75 35.54 72.49 25.01 35.95 72.36 23.82 35.67 73.85 25.64 35.94 74.27 25.95 37.37 3 0 22.51-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~A 31 71.46 25.79 36.28 71.70 26.73 36.51 69.74 24.60 34.94 69.09 23.58 34.93 70.10 25.26 36.29 69.09 26.34 36.69 2 0 24.83-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 32 70.19 25.18 33.83 70.67 26.04 34.00 70.81 23.35 32.25 70.33 22.42 31.59 70.01 24.61 32.49 70.41 25.60 31.40 3 0 22.85-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 33 72.04 23.34 32.73 72.31 24.13 33.27 72.25 21.04 33.21 72.16 19.92 32.69 72.89 22.21 32.46 74.33 22.49 32.95 2 0 19.42-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~A 34 71.76 21.33 34.41 71.84 22.29 34.67 69.85 19.70 34.66 69.62 18.51 34.76 71.14 20.30 35.24 70.87 20.88 36.61 2 0 21.19-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 35 69.00 20.53 34.07 69.25 21.50 34.07 68.14 19.24 32.22 67.63 18.16 32.00 67.79 20.00 33.49 66.79 21.13 33.22 3 0 22.87-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 36 69.07 19.77 31.42 69.39 20.67 31.72 70.11 17.66 30.50 69.86 16.72 29.74 69.54 19.06 30.23 70.64 19.86 29.56 3 0 19.81-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~A 37 70.91 17.55 31.56 71.09 18.41 32.03 70.34 15.36 32.27 70.38 14.22 31.83 71.46 16.29 32.00 72.22 16.47 33.29 2 0 17.99-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~A 38 69.33 15.85 32.99 69.39 16.80 33.27 67.44 14.53 32.11 67.01 13.35 32.09 68.26 15.00 33.30 67.32 15.58 34.32 2 0 21.11-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~A 39 67.18 15.41 31.13 67.57 16.33 31.25 67.18 14.01 29.12 66.62 13.09 28.55 66.37 14.97 29.98 65.70 16.10 29.11 3 0 21.61-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 40 68.49 14.20 29.07 68.83 14.96 29.63 69.48 11.95 28.82 69.33 10.97 28.08 69.34 13.35 28.26 70.71 13.98 28.04 3 0 18.12-999 ?-999 ?-999 ? O4 SO4 B 89 mILE~A 41 69.76 11.83 30.12 69.92 12.67 30.63 68.44 9.74 30.59 68.40 8.50 30.48 69.81 10.45 30.65 70.43 10.30 32.08 3 0 18.40-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~A 42 67.34 10.50 30.62 67.49 11.48 30.73 65.68 9.50 29.07 64.72 8.78 28.85 66.02 9.86 30.51 64.90 10.71 31.11 2 0 21.96-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~A 43 66.42 9.99 28.08 67.28 10.43 28.36 66.92 9.27 25.74 66.57 8.98 24.60 65.94 9.86 26.69 65.41 11.20 26.13 2 0 21.18-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~A 44 68.15 9.10 26.19 68.32 9.41 27.13 69.69 7.23 25.99 70.58 7.30 26.84 69.16 8.50 25.33 70.30 9.49 25.01 3 0 18.05-999 ?-999 ?-999 ? O4 SO4 B 89 mPRO.A 45 69.11 6.06 25.63 68.47 6.15 24.87 70.90 4.43 26.17 71.41 4.42 25.06 69.43 4.78 26.32 68.58 3.73 25.55 3 0 18.95-999 ?-999 ?-999 ? O4 SO4 B 89 mGLY.A 46 71.59 4.16 27.26 71.10 4.21 28.13 73.90 4.97 27.33 75.12 4.75 27.42 72.96 3.80 27.15-999.99-999.99-999.99 1 0 16.38-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU.A 47 73.38 6.19 27.39 72.39 6.23 27.25 74.59 7.41 29.11 73.70 7.40 29.97 74.23 7.36 27.63 73.50 8.64 27.22 3 0 13.91-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~A 48 75.87 7.49 29.44 76.51 7.49 28.68 76.01 8.93 31.46 76.00 9.96 30.78 76.25 7.56 30.84 77.71 7.17 31.01 2 0 13.42-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~A 49 75.86 8.93 32.77 75.95 8.03 33.19 76.71 11.14 33.32 76.42 12.28 33.03 75.60 10.11 33.53 75.47 9.71 35.00 2 0 14.98-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~A 50 77.96 10.73 33.46 78.04 9.77 33.75 79.06 12.21 31.84 79.24 13.41 31.74 79.11 11.56 33.22 80.40 10.78 33.36 2 0 12.20-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~A 51 78.83 11.43 30.78 78.70 10.46 30.97 77.63 13.02 29.27 77.81 14.06 28.64 78.80 12.03 29.45 78.82 10.98 28.34 3 0 9.83-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 52 76.46 12.72 29.84 76.47 11.84 30.32 75.58 14.90 30.50 75.21 16.01 30.06 75.29 13.62 29.75 74.06 12.96 30.35 2 0 13.11-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~A 53 76.27 14.74 31.63 76.50 13.80 31.85 77.54 16.83 31.64 77.24 18.03 31.50 76.64 15.87 32.46 77.36 15.33 33.67 2 0 13.97-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~A 54 78.57 16.24 31.01 78.52 15.24 31.06 79.12 17.74 29.15 79.53 18.89 28.92 79.65 16.95 30.32 80.70 15.95 29.78 2 0 10.97-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 55 78.24 17.10 28.41 77.97 16.20 28.77 76.71 18.75 27.54 76.60 19.74 26.83 77.70 17.66 27.19 77.04 16.56 26.38 2 0 11.35-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~A 56 75.99 18.56 28.65 76.20 17.69 29.11 75.66 20.81 29.59 75.14 21.88 29.28 75.00 19.52 29.15 74.23 18.94 30.33 2 0 15.09-999 ?-999 ?-999 ? O4 SO4 B 89 mILE~A 57 76.79 20.70 30.30 77.07 19.76 30.49 78.06 22.59 29.54 78.14 23.80 29.52 77.54 21.87 30.76 78.72 21.49 31.66 3 0 15.35-999 ?-999 ?-999 ? O4 SO4 B 89 mTYR~A 58 78.39 21.85 28.50 78.14 20.89 28.56 78.08 23.31 26.60 78.36 24.46 26.25 79.06 22.46 27.39 79.67 21.39 26.48 3 0 13.64-999 ?-999 ?-999 ? O4 SO4 B 89 mMETA 59 76.93 22.71 26.32 76.90 21.75 26.60 75.37 24.59 26.52 75.19 25.68 25.97 75.82 23.40 25.67 74.64 22.44 25.43 2 0 16.08-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 60 75.18 24.38 27.83 75.38 23.46 28.15 75.67 26.62 28.61 75.23 27.74 28.45 74.70 25.44 28.70 74.52 24.95 30.14 2 0 18.87-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~A 61 76.99 26.38 28.65 77.21 25.41 28.77 77.98 28.16 27.13 78.58 29.21 26.96 78.00 27.46 28.51 79.41 26.93 28.74 2 0 18.56-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~A 62 77.32 27.56 26.14 76.91 26.68 26.39 75.78 28.26 24.42 75.41 28.05 23.23 77.23 28.15 24.81 77.93 27.23 23.86 2 0 18.95-999 ?-999 ?-999 ? O4 SO4 B 89 mARG~A 63 74.94 28.54 25.43 75.36 28.78 26.30 73.02 29.41 24.08 72.07 29.06 23.37 73.50 28.49 25.19 72.65 28.65 26.48 2 0 21.38-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 64 73.68 30.56 23.91 74.45 30.72 24.53 73.57 30.95 21.47 72.82 31.18 20.52 73.26 31.48 22.86 73.84 32.91 23.08 2 0 23.89-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~A 65 74.68 30.23 21.32 75.22 30.13 22.15 74.12 28.47 19.71 73.74 28.25 18.54 75.01 29.66 20.02 76.48 29.32 19.89 3 0 21.71-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~A 66 73.77 27.70 20.75 74.19 27.96 21.62 71.41 27.06 20.31 70.75 26.54 19.41 72.84 26.58 20.58 72.95 25.57 21.72 3 0 20.57-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 67 70.94 28.08 21.04 71.56 28.40 21.76 69.50 29.11 19.32 68.46 28.87 18.67 69.63 28.68 20.78 69.38 29.84 21.70 2 0 24.25-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 68 70.55 29.73 18.79 71.32 29.85 19.41 70.53 28.94 16.45 69.78 28.88 15.48 70.53 30.16 17.38 71.72 31.08 17.07 2 0 25.34-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 69 71.35 27.94 16.78 71.92 28.12 17.59 70.01 26.06 15.88 69.55 25.80 14.77 71.39 26.70 16.00 72.41 25.70 16.59 2 0 22.80-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~A 70 69.37 25.83 17.02 69.88 26.13 17.82 66.93 26.07 16.59 66.01 25.54 15.97 68.06 25.20 17.12 67.76 24.79 18.57 3 0 23.98-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~A 71 66.97 27.38 16.85 67.75 27.67 17.41 65.81 28.29 14.82 64.69 28.41 14.33 65.92 28.30 16.34 66.03 29.75 16.87 2 0 27.63-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~A 72 66.91 28.14 14.08 67.74 27.99 14.62 67.97 27.52 11.74 67.76 26.43 11.14 66.86 28.20 12.58 66.69 29.66 12.11 2 0 28.14-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~A 73 69.12 28.21 11.66 69.08 29.10 12.11 71.20 26.85 11.90 71.87 27.34 12.83 70.32 27.71 10.99 71.12 28.86 10.34 2 0 26.23-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 74 71.15 25.55 11.64 70.42 25.26 11.02 73.51 25.24 12.15 74.31 25.05 13.07 72.10 24.63 12.22 72.04 23.29 11.49 2 0 22.67-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~A 75 73.78 26.00 11.10 72.99 26.22 10.53 75.74 27.40 11.84 76.94 27.64 11.81 75.13 26.46 10.81 75.20 27.15 9.45 2 0 22.78-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~A 76 74.94 27.93 12.74 73.97 27.68 12.69 76.48 28.12 14.69 77.31 28.75 15.34 75.50 28.83 13.72 74.42 29.57 14.45 2 0 22.76-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 77 76.40 26.78 14.73 75.66 26.42 14.18 78.77 26.07 15.05 79.70 25.84 15.81 77.32 25.94 15.53 76.89 24.48 15.48 3 0 18.90-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~A 78 78.94 26.41 13.78 78.13 26.28 13.21 80.85 28.02 14.10 82.07 28.18 14.04 80.21 26.92 13.28 80.06 27.45 11.87 2 0 19.53-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~A 79 80.05 28.80 14.84 79.08 28.58 14.76 81.23 29.39 17.00 81.86 30.16 17.72 80.59 29.88 15.69 79.53 30.95 15.97 2 0 20.73-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~A 80 81.05 28.11 17.32 80.43 27.62 16.71 83.17 27.31 18.14 83.50 26.68 17.13 81.70 27.50 18.48 81.06 26.15 18.79 3 0 17.31-999 ?-999 ?-999 ? O4 SO4 B 89 mSER.A 81 84.07 27.85 18.95 83.70 28.33 19.74 85.93 26.27 18.87 85.20 25.47 19.47 85.49 27.72 18.65 86.31 28.69 19.50 2 0 16.48-999 ?-999 ?-999 ? O1 SO4 B 89 mGLU.A 82 87.11 25.94 18.36 87.55 26.66 17.84 87.94 24.31 20.07 88.24 25.25 20.83 87.68 24.60 18.56 88.96 24.45 17.74 2 0 13.21-999 ?-999 ?-999 ? O1 SO4 B 89 mPRO.A 83 87.79 23.03 20.50 87.55 22.38 19.79 89.36 22.97 22.52 90.38 22.78 21.85 87.96 22.66 21.93 87.73 21.14 21.94 3 0 10.54-999 ?-999 ?-999 ? O1 SO4 B 89 mALA.A 84 89.38 23.45 23.77 88.47 23.62 24.16 91.12 22.43 25.20 91.94 21.68 24.67 90.64 23.69 24.49 90.51 24.85 25.49 2 0 11.68-999 ?-999 ?-999 ? O1 SO4 B 89 mASP~B 19 54.35 15.72 1.83 53.85 16.20 2.55 56.57 15.44 0.63 57.36 15.26 1.57 55.09 15.00 0.74 54.34 15.17 -0.60 2 0 39.08-999 ?-999 ?-999 ? O2 SO4 B 89 mARG~B 20 56.94 16.00 -0.54 56.21 15.97 -1.23 58.52 17.70 0.24 59.61 17.78 0.82 58.26 16.61 -0.80 58.31 17.19 -2.22 2 0 37.63-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~B 21 57.50 18.54 0.45 56.78 18.42 -0.23 57.69 18.95 2.95 58.22 19.66 3.83 57.39 19.53 1.54 55.98 20.15 1.50 2 0 37.56-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~B 22 57.31 17.69 3.16 56.86 17.27 2.38 58.96 16.37 4.51 59.59 16.41 5.58 57.55 17.00 4.45 56.41 16.00 4.82 3 0 35.38-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~B 23 59.44 15.83 3.37 58.76 15.83 2.63 61.92 16.33 3.56 62.93 15.96 4.20 60.83 15.31 3.19 61.05 14.77 1.79 2 0 33.05-999 ?-999 ?-999 ? O2 SO4 B 89 mASP~B 24 61.73 17.61 3.19 60.92 17.76 2.62 62.56 19.09 5.08 63.54 19.56 5.69 62.67 18.67 3.60 62.73 19.86 2.62 2 0 32.01-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~B 25 61.38 18.86 5.68 60.63 18.66 5.05 62.39 18.09 7.73 63.17 18.59 8.54 61.26 18.90 7.14 59.94 18.31 7.59 2 0 31.31-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~B 26 62.47 16.83 7.30 61.85 16.61 6.54 64.82 16.20 7.56 65.73 15.95 8.37 63.38 15.86 7.90 63.09 14.42 7.43 3 0 28.51-999 ?-999 ?-999 ? O2 SO4 B 89 mASP~B 27 65.02 16.77 6.37 64.18 16.92 5.86 67.01 18.13 6.83 68.21 18.00 7.18 66.36 17.13 5.86 66.24 17.77 4.48 2 0 27.46-999 ?-999 ?-999 ? O2 SO4 B 89 mGLN~B 28 66.18 19.08 7.27 65.28 19.00 6.85 66.93 19.51 9.56 68.04 19.80 10.11 66.50 20.11 8.23 65.23 20.93 8.43 2 0 26.89-999 ?-999 ?-999 ? O4 SO4 B 89 mMETB 29 66.04 18.66 10.05 65.21 18.56 9.50 67.57 17.13 11.18 68.43 17.17 12.08 66.25 17.94 11.28 65.05 17.03 11.46 2 0 24.83-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~B 30 67.75 16.45 10.06 67.05 16.59 9.36 70.22 16.34 9.83 71.24 15.98 10.41 68.92 15.55 9.92 68.78 14.57 8.76 3 0 22.78-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~B 31 70.16 17.46 9.13 69.26 17.66 8.74 71.79 18.84 10.30 72.97 18.74 10.64 71.32 18.30 8.94 70.93 19.39 7.99 2 0 22.24-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~B 32 70.86 19.38 11.09 69.95 19.42 10.69 71.80 18.76 13.29 72.92 18.94 13.80 71.18 19.86 12.42 69.93 20.47 13.07 3 0 20.93-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 33 71.11 17.61 13.40 70.21 17.65 12.96 73.06 16.10 13.77 73.88 15.81 14.67 71.60 16.40 14.08 70.76 15.18 13.69 2 0 18.62-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~B 34 73.40 16.20 12.49 72.67 16.53 11.89 75.79 16.84 12.49 76.87 16.43 12.90 74.73 15.85 12.04 74.71 15.77 10.55 2 0 17.10-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~B 35 75.52 18.14 12.41 74.64 18.35 11.99 76.61 18.98 14.44 77.70 18.98 14.99 76.46 19.16 12.94 75.96 20.57 12.67 3 0 16.69-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~B 36 75.47 18.81 15.08 74.65 18.89 14.52 76.32 17.35 16.90 77.09 17.45 17.86 75.43 18.53 16.49 74.00 18.24 16.84 3 0 15.09-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~B 37 76.21 16.23 16.17 75.57 16.27 15.41 78.48 15.41 16.49 79.28 14.96 17.32 76.99 15.04 16.49 76.71 13.95 15.44 2 0 12.65-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~B 38 78.86 16.25 15.55 78.17 16.53 14.89 80.69 17.52 16.67 81.83 17.33 17.12 80.21 16.70 15.52 80.44 17.50 14.28 2 0 11.58-999 ?-999 ?-999 ? O2 SO4 B 89 mVAL~B 39 79.90 18.50 17.11 78.98 18.54 16.73 80.61 18.59 19.38 81.58 18.78 20.11 80.44 19.40 18.11 79.62 20.73 18.31 3 0 11.41-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~B 40 79.71 17.64 19.59 79.05 17.55 18.84 80.87 15.84 20.83 81.63 15.79 21.80 79.68 16.80 20.80 78.35 16.04 20.93 3 0 9.19-999 ?-999 ?-999 ? O4 SO4 B 89 mILE~B 41 81.03 15.09 19.74 80.28 15.13 19.09 83.42 15.16 19.85 84.26 14.73 20.62 82.23 14.28 19.55 82.31 13.66 18.11 3 0 6.71-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~B 42 83.48 16.38 19.30 82.68 16.64 18.76 84.84 17.64 20.96 85.96 17.81 21.41 84.66 17.24 19.50 84.62 18.52 18.65 2 0 7.22-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~B 43 83.74 17.79 21.69 82.89 17.42 21.31 83.59 17.67 24.22 83.98 18.09 25.30 83.85 18.48 22.96 83.02 19.75 22.95 2 0 7.33-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~B 44 82.97 16.50 24.07 82.69 16.29 23.14 83.76 14.45 25.21 83.57 13.46 24.50 82.76 15.61 25.23 81.31 15.08 25.31 3 0 5.73-999 ?-999 ?-999 ? O4 SO4 B 89 mPRO.B 45 84.83 14.56 26.01 84.88 15.32 26.64 85.25 12.16 26.24 84.40 12.11 27.12 85.85 13.52 25.85 86.98 13.95 26.82 3 0 -2.84-999 ?-999 ?-999 ? O4 SO4 B 89s mGLY.B 46 85.66 11.10 25.55 86.33 11.31 24.84 83.83 9.38 25.21 83.50 8.21 25.21 85.18 9.76 25.82-999.99-999.99-999.99 1 0 -3.35-999 ?-999 ?-999 ? O4 SO4 B 89s mLEU.B 47 83.08 10.35 24.70 83.51 11.25 24.72 81.80 9.33 22.86 82.56 9.71 21.99 81.72 10.08 24.16 80.95 11.38 23.94 3 0 5.41-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~B 48 81.05 8.26 22.70 80.45 8.01 23.46 80.43 8.30 20.35 79.56 9.14 20.63 81.17 7.54 21.44 80.63 6.14 21.57 2 0 7.12-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~B 49 80.77 8.00 19.10 81.54 7.37 19.01 78.54 8.21 18.04 77.66 9.06 17.84 80.04 8.58 17.99 80.68 8.14 16.68 2 0 8.77-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~B 50 78.27 6.95 18.35 79.07 6.39 18.57 76.08 7.18 19.40 74.93 7.60 19.14 76.93 6.44 18.35 76.99 4.96 18.62 2 0 12.00-999 ?-999 ?-999 ? O2 SO4 B 89 mHIS~B 51 76.64 7.35 20.58 77.57 6.99 20.70 75.72 9.47 21.21 74.62 9.99 21.40 75.91 8.03 21.60 76.59 7.87 22.95 3 0 11.76-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 52 76.75 10.08 20.62 77.56 9.50 20.53 75.51 11.65 19.13 74.68 12.53 19.29 76.66 11.49 20.15 78.00 11.96 19.56 2 0 10.80-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~B 53 75.47 10.76 18.13 76.28 10.17 18.11 73.01 10.54 17.83 72.14 11.39 17.58 74.37 10.64 17.16 74.54 9.37 16.31 2 0 14.08-999 ?-999 ?-999 ? O2 SO4 B 89 mASP~B 54 72.81 9.52 18.67 73.59 8.90 18.74 71.10 10.59 20.16 69.93 10.91 20.13 71.56 9.34 19.41 71.69 8.21 20.42 2 0 16.08-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 55 72.02 11.29 20.80 72.95 10.94 20.70 71.30 13.61 20.66 70.29 14.32 20.91 71.70 12.46 21.58 72.92 12.85 22.45 2 0 15.29-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~B 56 72.09 13.79 19.59 72.85 13.15 19.53 70.51 14.65 17.94 69.75 15.61 17.80 71.85 14.84 18.61 72.93 14.83 17.57 2 0 16.13-999 ?-999 ?-999 ? O4 SO4 B 89 mILE~B 57 70.22 13.40 17.54 70.91 12.70 17.75 67.83 13.42 17.83 66.86 14.08 17.49 68.95 13.13 16.86 68.87 11.68 16.32 3 0 19.21-999 ?-999 ?-999 ? O4 SO4 B 89 mTYR~B 58 67.99 12.99 19.07 68.84 12.50 19.26 66.63 14.77 20.23 65.46 15.16 20.45 66.94 13.27 20.05 67.25 12.65 21.44 3 0 20.28-999 ?-999 ?-999 ? O4 SO4 B 89 mMETB 59 67.66 15.61 20.18 68.54 15.20 19.94 66.98 17.66 19.20 66.07 18.51 19.26 67.48 17.01 20.47 68.81 17.67 20.89 2 0 20.30-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 60 67.57 17.27 18.06 68.23 16.54 18.16 65.78 17.62 16.42 65.06 18.45 15.86 67.24 17.91 16.77 68.17 17.39 15.66 2 0 21.67-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~B 61 65.37 16.41 16.74 66.11 15.84 17.10 63.06 16.75 17.44 61.83 16.80 17.19 64.02 15.91 16.59 64.06 14.52 17.16 2 0 24.26-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~B 62 63.61 17.37 18.49 64.60 17.28 18.55 63.20 19.59 19.43 63.17 20.25 20.47 62.81 18.12 19.44 63.00 17.52 20.84 2 0 25.20-999 ?-999 ?-999 ? O4 SO4 B 89 mARG~B 63 63.56 20.09 18.26 63.27 19.56 17.46 63.63 22.53 18.78 64.29 23.33 19.44 64.32 21.33 18.20 64.94 21.63 16.83 2 0 25.05-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 64 62.31 22.67 18.58 61.85 21.92 18.12 61.62 23.97 20.55 61.74 25.07 21.12 61.68 23.91 19.05 60.30 24.13 18.45 2 0 28.29-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~B 65 61.40 22.82 21.18 61.23 22.02 20.60 62.84 23.17 23.09 62.98 24.03 23.95 61.43 22.80 22.63 60.96 21.44 23.20 3 0 27.68-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~B 66 63.88 22.54 22.52 63.64 21.86 21.83 65.60 24.36 22.65 66.23 25.03 23.50 65.26 22.90 22.93 66.32 21.96 22.34 3 0 24.26-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 67 65.20 24.86 21.48 64.76 24.19 20.88 64.80 27.13 22.21 65.43 28.08 22.65 65.38 26.27 21.14 64.73 26.64 19.79 2 0 25.99-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 68 63.60 26.80 22.67 63.21 25.96 22.27 63.71 27.56 25.03 63.86 28.57 25.73 62.95 27.65 23.68 61.47 27.28 23.85 2 0 28.64-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 69 64.19 26.36 25.36 63.97 25.63 24.71 66.27 26.93 26.51 66.64 27.53 27.49 64.97 26.15 26.55 65.28 24.64 26.74 2 0 26.27-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~B 70 66.99 26.87 25.39 66.56 26.34 24.65 68.14 29.02 25.29 68.92 29.69 25.93 68.28 27.52 25.29 69.02 27.10 24.02 3 0 24.33-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~B 71 67.15 29.53 24.56 66.61 28.83 24.09 66.72 31.49 25.87 67.69 31.90 26.50 66.87 30.96 24.45 65.60 31.26 23.59 2 0 27.65-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~B 72 65.50 31.42 26.39 64.85 30.87 25.86 65.23 31.30 28.90 65.85 31.73 29.88 65.17 32.13 27.62 63.80 32.81 27.49 2 0 29.93-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~B 73 64.60 30.13 28.91 64.26 29.80 28.03 64.36 27.92 30.02 63.73 27.35 29.09 64.45 29.41 30.16 63.25 29.93 30.94 2 0 29.16-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 74 65.00 27.28 30.99 65.31 27.86 31.74 63.89 25.09 31.13 63.71 24.01 30.58 65.21 25.85 30.97 66.20 25.48 32.06 2 0 26.75-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~B 75 62.95 25.68 31.85 63.15 26.63 32.12 60.83 24.68 31.01 59.84 23.97 31.15 61.74 24.97 32.21 61.01 25.71 33.30 2 0 29.55-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~B 76 61.19 25.21 29.84 61.92 25.88 29.90 60.83 23.34 28.22 60.14 22.74 27.39 60.54 24.82 28.58 60.98 25.75 27.47 2 0 29.71-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~B 77 61.83 22.74 28.87 62.35 23.36 29.46 60.99 20.44 29.28 60.81 19.33 28.80 62.12 21.31 28.73 63.48 20.94 29.34 3 0 26.92-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~B 78 60.25 20.96 30.25 60.66 21.76 30.68 58.14 19.79 29.52 57.54 18.72 29.68 58.95 20.38 30.66 58.05 21.46 31.26 2 0 29.96-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~B 79 58.10 20.51 28.39 58.70 21.31 28.39 57.64 18.88 26.54 56.84 18.31 25.80 57.23 20.15 27.26 57.06 21.32 26.30 2 0 30.94-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~B 80 58.87 18.43 26.76 59.45 19.07 27.28 58.41 16.06 26.84 58.05 16.07 28.03 59.33 17.13 26.30 60.75 16.89 26.75 3 0 28.12-999 ?-999 ?-999 ? O4 SO4 B 89 mSER.B 81 58.00 15.15 25.96 58.48 15.19 25.08 57.47 12.77 26.52 57.95 12.14 25.58 56.94 14.19 26.27 55.87 14.19 25.16 2 0 30.08-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU.B 82 57.40 12.32 27.78 57.08 13.03 28.40 57.61 10.80 29.74 56.72 11.38 30.37 57.73 10.93 28.22 59.14 10.49 27.79 2 0 29.45-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~C 19 78.21 21.77 3.66 77.55 21.22 4.17 78.53 23.76 2.15 79.03 24.88 2.21 79.19 22.59 2.89 80.07 21.71 1.96 2 0 24.07-999 ?-999 ?-999 ? O2 SO4 B 89 mARG~C 20 77.41 23.50 1.48 77.11 22.55 1.54 76.31 25.72 1.59 76.82 26.82 1.41 76.69 24.53 0.72 75.43 23.96 0.05 2 0 27.68-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~C 21 75.42 25.49 2.55 75.15 24.53 2.65 75.96 27.26 4.25 75.69 28.32 4.85 74.90 26.57 3.37 73.71 26.09 4.20 2 0 27.64-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~C 22 77.15 26.67 4.31 77.19 25.79 3.85 78.86 28.44 4.22 79.28 29.45 4.82 78.28 27.27 5.01 79.36 26.23 5.27 3 0 25.58-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~C 23 78.89 28.31 2.89 78.59 27.42 2.56 78.53 30.67 2.26 79.09 31.75 2.44 79.33 29.39 2.00 79.22 28.97 0.54 2 0 28.68-999 ?-999 ?-999 ? O2 SO4 B 89 mASP~C 24 77.20 30.49 2.32 76.94 29.53 2.24 76.29 32.17 3.88 76.00 33.35 4.07 76.21 31.57 2.49 74.79 31.05 2.23 2 0 30.84-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~C 25 76.66 31.33 4.85 76.80 30.39 4.55 78.14 32.60 6.30 78.11 33.74 6.79 76.86 31.76 6.23 76.94 30.56 7.16 2 0 28.36-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~C 26 79.24 32.04 5.82 79.15 31.09 5.54 80.24 34.10 4.95 80.75 35.16 5.33 80.47 32.80 5.70 81.54 31.98 4.98 3 0 28.20-999 ?-999 ?-999 ? O1 SO4 B 89 mASP~C 27 79.44 34.02 3.90 79.05 33.12 3.73 78.43 36.26 3.85 78.74 37.45 3.72 79.17 35.18 3.09 78.37 34.78 1.88 2 0 31.93-999 ?-999 ?-999 ? O1 SO4 B 89 mGLN~C 28 77.47 35.83 4.65 77.33 34.84 4.64 77.58 37.46 6.43 77.41 38.65 6.68 76.68 36.73 5.45 75.69 35.92 6.26 2 0 32.53-999 ?-999 ?-999 ? O4 SO4 B 89 mMETC 29 78.53 36.72 6.96 78.53 35.77 6.64 80.32 38.40 7.34 80.40 39.49 7.94 79.50 37.22 7.91 80.41 36.07 8.28 2 0 30.70-999 ?-999 ?-999 ? O1 SO4 B 89 mLEU~C 30 80.92 38.18 6.16 80.85 37.25 5.81 80.67 40.44 5.17 81.01 41.59 5.43 81.62 39.25 5.47 82.33 38.72 4.21 3 0 33.04-999 ?-999 ?-999 ? O1 SO4 B 89 mGLU~C 31 79.46 40.19 4.68 79.25 39.22 4.53 78.27 42.12 5.64 78.17 43.35 5.59 78.57 41.31 4.40 77.27 40.85 3.77 2 0 36.07-999 ?-999 ?-999 ? O1 SO4 B 89 mLEU~C 32 78.11 41.42 6.75 78.15 40.43 6.62 79.13 42.83 8.52 79.04 44.01 8.88 77.89 42.06 8.04 77.45 41.03 9.07 3 0 35.18-999 ?-999 ?-999 ? O1 SO4 B 89 mALA~C 33 80.28 42.17 8.51 80.21 41.23 8.18 81.79 44.10 8.19 82.23 45.10 8.77 81.54 42.79 8.94 82.70 41.81 8.72 2 0 34.46-999 ?-999 ?-999 ? O1 SO4 B 89 mGLU~C 34 81.49 44.09 6.90 81.09 43.24 6.57 80.79 46.42 6.33 81.22 47.58 6.37 81.73 45.24 6.06 81.61 44.82 4.61 2 0 37.82-999 ?-999 ?-999 ? O1 SO4 B 89 mLEU~C 35 79.50 46.12 6.50 79.27 45.15 6.40 78.86 47.83 8.14 78.85 49.03 8.26 78.51 47.16 6.80 77.09 46.59 6.75 3 0 39.91-999 ?-999 ?-999 ? O1 SO4 B 89 mLEU~C 36 79.25 46.99 9.09 79.26 46.04 8.77 80.83 48.24 10.41 80.84 49.34 10.99 79.61 47.35 10.44 79.94 46.06 11.19 3 0 38.47-999 ?-999 ?-999 ? O1 SO4 B 89 mTHR~C 37 81.88 47.76 9.73 81.75 46.86 9.33 82.76 49.96 9.22 83.21 50.92 9.85 83.11 48.54 9.62 84.04 47.99 8.57 2 0 39.15-999 ?-999 ?-999 ? O1 SO4 B 89 mASP~C 38 81.95 50.09 8.18 81.64 49.24 7.76 80.88 52.26 8.80 81.36 53.36 9.08 81.55 51.40 7.69 80.67 51.26 6.45 2 0 42.72-999 ?-999 ?-999 ? O1 SO4 B 89 mVAL~C 39 79.83 51.73 9.44 79.60 50.79 9.17 80.00 52.88 11.63 79.89 53.98 12.15 79.10 52.50 10.46 77.81 51.79 11.04 3 0 43.33-999 ?-999 ?-999 ? O1 SO4 B 89 mLEU~C 40 80.86 51.95 12.03 80.76 51.06 11.58 82.81 53.36 12.67 82.87 54.35 13.40 81.86 52.23 13.04 82.65 50.97 13.40 3 0 41.84-999 ?-999 ?-999 ? O1 SO4 B 89 mILE~C 41 83.51 53.26 11.54 83.39 52.42 11.02 83.62 55.72 11.14 84.13 56.76 11.55 84.40 54.39 11.18 85.30 54.21 9.86 3 0 44.03-999 ?-999 ?-999 ? O1 SO4 B 89 mLYS~C 42 82.38 55.67 10.68 82.03 54.75 10.50 80.94 57.43 11.73 80.44 58.53 11.72 81.61 56.90 10.48 80.55 56.71 9.40 2 0 46.98-999 ?-999 ?-999 ? O1 SO4 B 89 mASN~C 43 80.93 56.65 12.81 81.39 55.77 12.70 81.17 57.22 15.28 80.81 57.88 16.26 80.26 57.12 14.04 78.98 56.31 14.33 2 0 46.61-999 ?-999 ?-999 ? O1 SO4 B 89 mVAL~C 44 82.34 56.58 15.24 82.51 56.04 14.42 84.46 57.53 15.86 85.34 56.98 15.20 83.28 56.71 16.34 83.75 55.35 16.83 3 0 45.35-999 ?-999 ?-999 ? O1 SO4 B 89 mPRO.C 45 84.49 58.83 16.21 83.79 59.11 16.87 86.90 59.35 16.06 87.10 58.91 17.19 85.49 59.76 15.65 85.11 61.10 16.29 3 0 48.23-999 ?-999 ?-999 ? O1 SO4 B 89 mGLY.C 46 87.86 59.45 15.13 87.57 59.91 14.29 89.37 57.40 15.47 90.49 56.92 15.54 89.20 58.93 15.37-999.99-999.99-999.99 1 0 47.33-999 ?-999 ?-999 ? O1 SO4 B 89 mLEU.C 47 88.28 56.63 15.50 87.41 57.11 15.61 89.19 54.87 14.06 88.90 55.52 13.04 88.44 55.16 15.37 87.11 54.42 15.39 3 0 43.61-999 ?-999 ?-999 ? O1 SO4 B 89 mSER~C 48 90.16 53.96 14.08 90.32 53.51 14.96 90.18 52.62 12.00 89.42 51.79 12.52 90.90 53.67 12.86 92.37 53.33 13.15 2 0 42.72-999 ?-999 ?-999 ? O1 SO4 B 89 mGLU~C 49 90.40 52.66 10.69 90.94 53.44 10.39 90.28 50.24 10.27 89.44 49.35 10.41 89.87 51.64 9.81 90.33 51.88 8.37 2 0 41.57-999 ?-999 ?-999 ? O1 SO4 B 89 mLYS~C 50 91.58 50.05 10.50 92.14 50.86 10.34 91.38 48.28 12.16 90.84 47.19 12.17 92.12 48.77 10.93 93.62 48.88 11.19 2 0 38.61-999 ?-999 ?-999 ? O1 SO4 B 89 mHIS~C 51 91.31 49.12 13.19 91.79 49.99 13.05 89.07 48.51 14.19 88.53 47.59 14.78 90.57 48.77 14.40 90.78 49.83 15.48 3 0 37.58-999 ?-999 ?-999 ? O1 SO4 B 89 mALA~C 52 88.42 49.31 13.34 88.99 50.04 12.96 86.79 47.80 12.34 85.94 47.02 12.75 87.00 49.14 13.01 86.50 50.24 12.09 2 0 38.29-999 ?-999 ?-999 ? O1 SO4 B 89 mGLU~C 53 87.58 47.55 11.31 88.28 48.24 11.10 87.74 45.12 11.43 87.03 44.13 11.41 87.38 46.34 10.56 88.10 46.40 9.22 2 0 36.35-999 ?-999 ?-999 ? O1 SO4 B 89 mASP~C 54 88.81 45.22 12.23 89.38 46.03 12.07 87.86 43.90 14.15 87.46 42.75 14.28 89.06 44.19 13.23 90.28 44.53 14.08 2 0 33.42-999 ?-999 ?-999 ? O1 SO4 B 89 mALA~C 55 87.30 44.93 14.78 87.70 45.82 14.55 84.98 44.10 15.08 84.30 43.23 15.66 86.19 44.74 15.73 85.79 46.08 16.39 2 0 33.44-999 ?-999 ?-999 ? O1 SO4 B 89 mSER~C 56 84.73 44.53 13.85 85.36 45.23 13.51 83.80 42.54 12.73 82.86 41.73 12.85 83.63 44.02 13.09 83.44 44.90 11.85 2 0 33.74-999 ?-999 ?-999 ? O1 SO4 B 89 mILE~C 57 85.02 42.18 12.31 85.69 42.91 12.25 85.04 40.01 13.24 84.38 38.98 13.26 85.28 40.79 11.97 86.73 40.51 11.50 3 0 30.85-999 ?-999 ?-999 ? O1 SO4 B 89 mTYR~C 58 85.59 40.51 14.32 86.11 41.36 14.22 83.91 39.57 15.90 83.50 38.45 16.25 85.40 39.83 15.55 86.09 40.58 16.67 3 0 28.82-999 ?-999 ?-999 ? O1 SO4 B 89 mMETC 59 83.10 40.61 15.80 83.52 41.43 15.40 80.92 39.67 15.28 79.96 38.99 15.68 81.72 40.53 16.23 81.14 41.92 16.29 2 0 30.01-999 ?-999 ?-999 ? O1 SO4 B 89 mALA~C 60 81.31 39.74 14.01 82.12 40.30 13.85 80.88 37.52 13.05 79.96 36.70 12.84 80.60 39.04 12.96 80.98 39.62 11.60 2 0 29.84-999 ?-999 ?-999 ? O1 SO4 B 89 mLYS~C 61 82.11 37.15 13.41 82.77 37.90 13.43 81.66 35.23 14.95 81.53 34.01 15.13 82.43 35.75 13.74 83.92 35.59 14.01 2 0 26.12-999 ?-999 ?-999 ? O1 SO4 B 89 mASN~C 62 81.14 36.13 15.76 81.28 37.09 15.48 79.01 36.27 16.91 78.47 36.69 17.96 80.42 35.74 16.94 81.16 36.28 18.14 2 0 25.67-999 ?-999 ?-999 ? O4 SO4 B 89 mARG~C 63 78.41 36.27 15.73 78.85 35.76 15.00 75.97 36.49 16.40 75.13 37.29 16.84 77.15 37.00 15.60 76.80 37.30 14.14 2 0 28.17-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~C 64 75.89 35.19 16.61 76.62 34.67 16.17 74.92 35.08 18.88 73.92 35.39 19.50 74.82 34.59 17.43 74.88 33.06 17.39 2 0 26.50-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~C 65 76.13 35.14 19.42 76.87 34.78 18.85 75.88 37.18 20.83 75.02 37.54 21.66 76.30 35.71 20.77 77.70 35.51 21.34 3 0 26.26-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~C 66 76.43 38.00 19.94 77.09 37.55 19.34 74.62 39.75 19.61 74.06 40.66 20.24 76.08 39.43 19.88 76.97 40.14 18.86 3 0 29.86-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~C 67 74.00 39.02 18.69 74.60 38.42 18.16 71.80 38.93 19.83 70.82 39.61 20.08 72.56 39.13 18.51 72.05 38.12 17.45 2 0 31.25-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~C 68 72.23 38.00 20.67 73.04 37.49 20.38 71.85 38.92 22.90 70.97 39.38 23.61 71.53 37.79 21.93 71.85 36.44 22.55 2 0 30.19-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~C 69 73.09 39.40 22.91 73.70 38.98 22.23 72.61 41.60 23.56 72.04 42.20 24.49 73.51 40.43 23.83 74.93 40.81 23.56 2 0 31.54-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~C 70 72.46 41.91 22.28 72.89 41.26 21.65 70.27 42.97 21.98 69.63 43.99 22.12 71.75 43.09 21.84 72.04 43.40 20.39 3 0 34.76-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~C 71 69.72 41.76 21.91 70.38 41.01 21.91 67.65 41.76 23.21 66.61 42.38 23.33 68.27 41.58 21.84 67.86 40.25 21.21 2 0 35.11-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~C 72 68.27 41.19 24.25 68.90 40.46 23.98 69.21 41.27 26.56 69.91 42.17 27.06 68.04 41.63 25.65 66.72 41.13 26.23 2 0 35.27-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~C 73 69.38 39.97 26.76 68.57 39.47 26.45 71.96 39.89 27.13 72.79 39.31 26.41 70.55 39.28 27.33 70.53 37.87 26.68 2 0 32.10-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~C 74 72.27 41.03 27.77 71.53 41.41 28.33 74.69 40.63 28.07 75.82 40.62 27.57 73.61 41.63 27.64 73.71 42.91 28.45 2 0 32.82-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~C 75 74.32 39.78 29.01 73.35 39.82 29.26 75.61 37.65 28.72 76.54 36.92 29.04 75.26 38.87 29.61 74.79 38.44 31.01 2 0 29.97-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~C 76 74.90 37.45 27.61 74.07 37.99 27.52 76.85 36.71 26.35 77.58 35.77 26.03 75.36 36.49 26.61 74.57 36.61 25.33 2 0 27.34-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~C 77 77.31 37.94 26.56 76.64 38.56 26.98 79.71 37.52 26.93 80.81 37.34 26.40 78.66 38.33 26.19 78.91 39.83 26.36 3 0 27.82-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~C 78 79.36 37.04 28.12 78.46 37.37 28.43 80.55 34.84 28.21 81.54 34.22 28.57 80.18 36.12 28.92 79.42 35.65 30.14 2 0 25.69-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~C 79 79.72 34.42 27.25 79.01 35.08 27.01 81.03 33.14 25.67 81.40 32.12 25.11 79.86 33.13 26.63 78.58 32.76 25.92 2 0 22.58-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~C 80 81.61 34.31 25.48 81.19 35.08 25.97 83.99 33.90 25.33 84.29 34.31 26.44 82.77 34.43 24.61 82.92 35.87 24.14 3 0 22.97-999 ?-999 ?-999 ? O4 SO4 B 89 mSER.C 81 84.66 32.95 24.68 84.36 32.85 23.73 87.04 32.90 25.58 87.35 33.87 24.89 85.73 32.13 25.29 86.04 30.90 24.42 2 0 20.32-999 ?-999 ?-999 ? O1 SO4 B 89 mGLU.C 82 87.78 32.46 26.60 87.31 31.75 27.13 89.47 32.98 28.42 88.85 33.72 29.20 89.14 32.96 26.92 89.44 34.33 26.28 2 0 21.12-999 ?-999 ?-999 ? O1 SO4 B 89 mASP~D 19 60.76 24.32 40.00 61.33 24.34 39.18 58.97 25.48 41.22 57.87 25.41 40.67 59.92 24.30 41.23 60.79 24.33 42.49 2 0 34.41-999 ?-999 ?-999 ? O4 SO4 B 89 mARG~D 20 59.41 26.56 41.84 60.20 26.39 42.42 58.62 28.23 40.21 57.56 28.71 39.82 58.81 27.87 41.70 59.69 28.89 42.43 2 0 36.92-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~D 21 59.62 27.96 39.37 60.41 27.54 39.82 58.66 27.29 37.17 58.12 27.63 36.11 59.55 28.26 37.92 60.94 28.32 37.26 2 0 34.84-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 22 58.48 26.08 37.69 59.03 25.87 38.50 56.13 25.71 37.24 55.38 25.82 36.27 57.53 25.17 37.05 57.66 23.74 37.57 3 0 34.82-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 23 55.79 26.08 38.48 56.51 25.90 39.15 54.12 27.85 37.92 52.96 27.95 37.45 54.50 26.69 38.83 54.50 27.14 40.29 2 0 38.63-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~D 24 55.08 28.73 37.68 55.95 28.55 38.14 54.43 29.43 35.42 53.45 29.96 34.88 54.85 29.87 36.80 56.11 30.73 36.67 2 0 38.95-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 25 55.16 28.47 34.86 55.88 28.10 35.44 53.56 27.33 33.38 52.84 27.51 32.39 54.90 28.02 33.50 55.99 27.13 33.03 2 0 37.09-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~D 26 53.24 26.51 34.38 53.96 26.37 35.06 50.83 26.93 34.45 49.85 26.79 33.72 51.94 25.88 34.46 51.85 24.98 35.68 3 0 39.09-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~D 27 50.97 27.98 35.25 51.82 28.00 35.79 49.77 29.64 33.91 48.65 29.91 33.48 49.95 29.01 35.29 50.26 30.06 36.35 2 0 42.28-999 ?-999 ?-999 ? O4 SO4 B 89 mGLN~D 28 50.88 29.82 33.19 51.72 29.50 33.63 50.28 29.56 30.74 49.70 30.07 29.78 50.83 30.43 31.85 52.19 30.90 31.44 2 0 41.31-999 ?-999 ?-999 ? O4 SO4 B 89 mMETD 29 50.50 28.25 30.88 51.15 28.03 31.61 48.36 27.36 30.24 47.62 27.45 29.26 49.88 27.23 30.06 50.39 25.84 30.47 2 0 40.52-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 30 47.91 27.41 31.49 48.62 27.40 32.20 45.84 28.79 31.30 44.73 28.78 30.74 46.47 27.48 31.76 46.17 27.22 33.24 3 0 44.01-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~D 31 46.54 29.91 31.52 47.41 29.76 31.99 45.95 31.31 29.58 45.01 31.89 29.04 46.07 31.24 31.09 47.02 32.32 31.59 2 0 45.73-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 32 46.92 30.71 28.89 47.69 30.39 29.44 45.67 29.64 27.09 44.85 29.98 26.22 46.83 30.55 27.46 48.14 30.02 26.88 3 0 44.31-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 33 45.58 28.49 27.77 46.30 28.35 28.45 43.16 28.22 27.66 42.27 28.06 26.81 44.51 27.53 27.51 44.63 26.34 28.43 2 0 45.28-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~D 34 43.00 29.02 28.71 43.80 29.16 29.29 41.31 30.59 27.81 40.29 30.34 27.13 41.69 29.63 28.94 41.57 30.24 30.35 2 0 48.79-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 35 42.13 31.62 27.59 42.89 31.66 28.24 41.75 31.97 25.15 40.91 32.40 24.37 41.95 32.62 26.51 43.15 33.57 26.44 3 0 49.53-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 36 42.54 30.94 24.88 43.21 30.74 25.60 41.06 29.56 23.49 40.43 29.66 22.43 42.45 30.18 23.64 43.47 29.08 23.65 3 0 48.02-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~D 37 40.60 28.92 24.56 41.20 28.93 25.36 38.17 29.27 24.16 37.38 29.01 23.23 39.30 28.28 24.53 39.02 27.58 25.87 2 0 50.30-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~D 38 38.11 30.42 24.84 38.80 30.52 25.56 37.18 31.85 23.05 36.17 31.87 22.36 37.08 31.42 24.52 37.08 32.63 25.47 2 0 53.47-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~D 39 38.38 32.13 22.55 39.14 32.04 23.19 38.05 31.46 20.14 37.39 31.76 19.14 38.50 32.54 21.14 39.91 33.17 20.76 3 0 52.64-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 40 38.41 30.20 20.41 38.96 30.10 21.23 36.50 28.88 19.66 35.82 28.75 18.63 38.00 29.09 19.56 38.71 27.81 19.94 3 0 51.96-999 ?-999 ?-999 ? O4 SO4 B 89 mILE~D 41 35.96 28.87 20.87 36.60 28.94 21.64 33.80 30.01 20.42 32.66 29.92 19.96 34.50 28.76 21.01 33.98 28.38 22.47 3 0 55.06-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~D 42 34.48 31.16 20.40 35.41 31.11 20.77 33.98 32.52 18.35 33.18 33.23 17.72 33.87 32.39 19.87 34.36 33.68 20.59 2 0 56.94-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~D 43 34.91 31.80 17.76 35.37 31.12 18.33 34.95 30.84 15.46 35.01 30.99 14.25 35.20 32.01 16.37 36.63 32.51 16.24 2 0 55.92-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~D 44 34.68 29.68 16.04 34.72 29.71 17.04 32.83 28.17 15.34 32.36 27.60 16.33 34.35 28.49 15.25 35.23 27.29 15.66 3 0 55.71-999 ?-999 ?-999 ? O4 SO4 B 89 mPRO.D 45 32.06 28.56 14.29 32.56 28.97 13.53 30.11 27.36 15.29 30.48 26.18 15.20 30.61 28.39 14.27 30.35 27.91 12.83 3 0 59.37-999 ?-999 ?-999 ? O4 SO4 B 89 mGLY.D 46 29.30 27.84 16.24 29.15 28.83 16.14 29.32 25.70 17.62 28.64 24.69 17.67 28.67 27.04 17.31-999.99-999.99-999.99 1 0 60.46-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU.D 47 30.64 25.68 17.83 31.07 26.58 17.90 32.07 24.09 19.27 33.12 24.68 19.59 31.35 24.40 17.95 32.28 24.14 16.75 3 0 57.18-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~D 48 31.45 23.15 20.00 30.50 23.07 19.73 32.81 23.03 22.19 33.99 23.38 22.01 32.03 22.31 21.08 32.88 21.18 20.48 2 0 55.85-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~D 49 32.17 23.20 23.34 31.25 22.82 23.36 33.75 22.98 25.30 34.88 23.39 25.61 32.79 23.88 24.48 31.72 24.53 25.36 2 0 55.36-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~D 50 33.32 21.76 25.63 32.38 21.55 25.36 35.46 20.55 25.51 36.57 20.44 26.04 34.21 20.83 26.36 33.50 19.53 26.81 2 0 53.44-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~D 51 35.25 20.51 24.19 34.32 20.76 23.93 37.28 21.27 23.02 38.49 21.04 22.99 36.28 20.14 23.23 35.65 19.74 21.91 3 0 51.22-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 52 36.74 22.48 22.91 35.74 22.50 22.89 38.69 23.57 23.79 39.83 23.87 23.45 37.53 23.67 22.80 36.69 24.89 23.07 2 0 50.71-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~D 53 38.37 23.11 25.01 37.39 22.97 25.15 40.44 21.87 25.52 41.62 22.24 25.39 39.37 22.85 26.03 38.72 22.34 27.32 2 0 48.77-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~D 54 40.01 20.64 25.19 39.01 20.54 25.24 42.03 20.02 23.83 43.22 19.74 24.06 40.93 19.56 24.81 40.18 18.35 24.28 2 0 46.55-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 55 41.62 20.71 22.77 40.63 20.76 22.68 43.41 22.49 22.42 44.64 22.48 22.31 42.56 21.33 21.82 41.83 21.80 20.57 2 0 45.32-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~D 56 42.75 23.46 23.06 41.76 23.39 23.01 44.56 24.01 24.70 45.73 24.39 24.58 43.46 24.54 23.75 42.49 25.48 24.47 2 0 45.19-999 ?-999 ?-999 ? O4 SO4 B 89 mILE~D 57 44.17 23.12 25.63 43.18 22.94 25.63 46.17 21.73 25.79 47.36 21.83 26.13 45.10 22.46 26.55 44.40 21.43 27.48 3 0 43.15-999 ?-999 ?-999 ? O4 SO4 B 89 mTYR~D 58 45.78 20.97 24.77 44.79 20.96 24.60 47.82 21.15 23.42 49.03 20.89 23.55 46.75 20.23 24.00 46.10 19.45 22.87 3 0 40.94-999 ?-999 ?-999 ? O4 SO4 B 89 mMETD 59 47.36 22.23 22.77 46.36 22.30 22.75 49.06 23.98 23.15 50.28 24.10 22.99 48.24 23.20 22.14 47.44 24.15 21.26 2 0 40.26-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 60 48.40 24.51 24.19 47.41 24.42 24.14 50.23 24.28 25.88 51.37 24.73 26.02 49.12 25.17 25.28 48.18 25.64 26.34 2 0 40.03-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~D 61 49.91 23.02 26.19 48.95 22.79 26.07 52.14 21.92 25.72 53.22 21.53 26.15 50.93 22.08 26.67 50.33 20.72 26.96 2 0 37.44-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~D 62 51.94 22.22 24.44 51.00 22.54 24.26 53.23 23.46 22.77 53.32 23.58 21.55 52.96 22.12 23.39 52.45 21.19 22.32 2 0 35.40-999 ?-999 ?-999 ? O4 SO4 B 89 mARG~D 63 53.38 24.48 23.62 53.42 24.22 24.59 54.67 26.17 22.29 54.55 26.86 21.26 53.46 25.86 23.14 53.25 26.90 24.25 2 0 36.20-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 64 55.85 25.69 22.70 55.80 25.17 23.56 56.99 25.45 20.48 57.29 26.20 19.56 57.07 25.92 21.95 58.26 25.32 22.66 2 0 32.97-999 ?-999 ?-999 ? O4 SO4 B 89 mVAL~D 65 56.50 24.25 20.28 56.32 23.74 21.12 55.18 24.50 18.18 55.35 24.79 16.98 56.25 23.71 18.95 55.83 22.22 19.06 3 0 33.15-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~D 66 54.07 24.84 18.83 54.00 24.52 19.77 53.52 27.07 17.79 53.14 27.60 16.72 53.07 25.65 18.11 51.70 25.64 18.79 3 0 36.91-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 67 54.36 27.68 18.65 54.58 27.15 19.47 55.73 28.96 17.13 55.57 29.74 16.19 54.87 29.05 18.36 55.67 29.65 19.52 2 0 36.70-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 68 56.61 27.96 17.10 56.62 27.39 17.92 56.64 27.52 14.73 56.92 28.10 13.69 57.49 27.74 15.96 58.40 26.53 16.21 2 0 34.28-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 69 55.59 26.71 14.84 55.45 26.34 15.75 54.07 27.67 13.15 54.03 27.90 11.93 54.73 26.41 13.68 53.70 25.40 14.04 2 0 36.67-999 ?-999 ?-999 ? O4 SO4 B 89 mPHE~D 70 53.57 28.51 14.06 53.73 28.25 15.02 53.74 30.78 13.08 53.31 31.51 12.18 52.84 29.70 13.66 51.98 30.23 14.79 3 0 39.70-999 ?-999 ?-999 ? O4 SO4 B 89 mLYS~D 71 54.97 30.87 13.58 55.21 30.11 14.18 56.21 31.80 11.82 55.71 32.52 10.96 55.86 31.98 13.27 57.12 31.95 14.16 2 0 38.41-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~D 72 57.04 30.82 11.52 57.42 30.34 12.31 56.81 29.15 9.56 55.88 29.16 8.72 57.33 30.51 10.11 58.81 30.80 9.76 2 0 37.49-999 ?-999 ?-999 ? O4 SO4 B 89 mASN~D 73 57.33 28.01 10.03 57.86 28.09 10.88 56.13 25.77 9.93 56.29 25.33 11.06 57.10 26.76 9.32 58.41 26.07 9.01 2 0 36.28-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 74 55.15 25.40 9.12 55.16 25.86 8.23 54.83 23.12 9.97 54.34 22.51 10.91 54.17 24.40 9.50 53.22 24.10 8.33 2 0 37.80-999 ?-999 ?-999 ? O4 SO4 B 89 mTHR~D 75 55.92 22.74 9.30 56.23 23.38 8.60 57.29 21.36 10.94 57.72 20.28 11.33 56.60 21.48 9.57 57.59 21.07 8.45 2 0 34.76-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~D 76 57.38 22.46 11.69 57.27 23.31 11.17 56.65 21.38 13.81 57.03 20.71 14.77 57.61 22.39 13.13 57.50 23.78 13.77 2 0 32.84-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 77 55.42 21.30 13.31 55.21 21.98 12.61 54.99 18.83 13.62 54.63 17.99 14.41 54.46 20.27 13.77 53.07 20.48 13.14 3 0 34.91-999 ?-999 ?-999 ? O4 SO4 B 89 mSER~D 78 55.89 18.57 12.67 56.03 19.32 12.03 57.34 16.87 13.87 57.80 15.74 14.00 56.60 17.27 12.59 57.60 17.23 11.44 2 0 32.68-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU~D 79 57.46 17.79 14.81 57.04 18.67 14.60 57.22 16.96 17.07 57.66 16.49 18.10 58.18 17.48 16.03 58.90 18.70 16.55 2 0 30.21-999 ?-999 ?-999 ? O4 SO4 B 89 mLEU~D 80 55.90 17.04 16.80 55.67 17.42 15.91 54.91 15.08 17.78 54.61 14.48 16.76 54.92 16.60 17.79 53.51 17.19 17.54 3 0 32.81-999 ?-999 ?-999 ? O4 SO4 B 89 mSER.D 81 55.24 14.45 18.89 55.49 15.04 19.66 53.78 12.56 18.87 52.90 13.28 19.32 55.23 13.00 18.92 55.96 12.43 20.15 2 0 31.99-999 ?-999 ?-999 ? O4 SO4 B 89 mGLU.D 82 53.54 11.43 18.27 54.34 10.89 18.01 51.69 10.20 19.23 52.50 9.59 19.92 52.18 11.04 18.03 52.08 10.31 16.68 2 0 35.13-999 ?-999 ?-999 ? O4 SO4 B 89 mPRO.D 83 50.36 10.20 19.49 49.84 10.86 18.95 50.03 7.80 20.28 49.20 6.95 20.61 49.76 9.30 20.50 48.24 9.61 20.40 3 0 37.30-999 ?-999 ?-999 ? O4 SO4 B 89 mASP.E 24 54.75 11.36 8.36 54.30 10.47 8.42 56.00 13.20 9.58 56.80 14.14 9.55 55.43 12.68 8.26 54.56 13.78 7.57 2 0 35.04-999 ?-999 ?-999 ? O4 SO4 B 89 mALA~E 25 55.61 12.61 10.73 54.85 11.97 10.63 57.72 12.39 11.97 57.96 11.37 11.38 56.28 12.92 12.02 55.52 12.35 13.23 2 0 32.75-999 ?-999 ?-999 ? O4 SO4 B 89 mHIS~E 26 58.69 13.09 12.57 58.35 13.93 13.01 60.31 11.28 13.20 61.16 10.55 12.77 60.10 12.64 12.56 60.98 13.61 13.32 3 0 28.99-999 ?-999 ?-999 ? O4 SO4 B 89 mASP~E 27 59.55 10.99 14.26 58.89 11.72 14.46 59.40 8.57 14.15 60.15 7.58 14.18 59.64 9.76 15.05 58.53 9.73 16.11 2 0 28.63-999 ?-999 ?-999 ? O4 SO4 B 89 mGLN~E 28 58.34 8.72 13.37 57.86 9.59 13.53 58.93 7.59 11.29 59.32 6.45 10.95 57.87 7.79 12.37 56.53 8.34 11.81 2 0 31.37-999 ?-999 ?-999 ? O2 SO4 B 89 mMETE 29 59.45 8.68 10.75 59.11 9.56 11.09 61.62 7.74 10.33 62.19 6.84 9.68 60.44 8.52 9.74 60.85 9.89 9.22 2 0 29.85-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 30 61.99 8.07 11.57 61.37 8.68 12.07 63.07 6.07 12.45 63.99 5.28 12.25 63.24 7.52 12.11 63.70 8.28 13.34 3 0 26.45-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~E 31 61.88 5.70 12.91 61.21 6.45 12.99 61.70 3.41 12.03 62.32 2.33 12.05 61.60 4.31 13.27 60.24 4.20 13.93 2 0 28.12-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 32 61.14 3.91 10.94 60.69 4.80 11.06 62.62 3.11 9.15 63.07 2.02 8.81 61.17 3.22 9.69 60.25 3.94 8.71 3 0 30.06-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 33 63.35 4.22 9.13 62.86 5.04 9.45 65.62 3.20 9.40 66.41 2.48 8.77 64.75 4.23 8.67 65.38 5.63 8.74 2 0 27.18-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~E 34 65.44 3.11 10.71 64.73 3.71 11.07 65.89 0.74 11.26 66.79 -0.11 11.22 66.23 2.20 11.53 65.94 2.51 12.98 2 0 25.21-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 35 64.59 0.45 11.11 63.96 1.20 11.27 64.74 -1.28 9.38 65.29 -2.38 9.20 64.18 -0.91 10.73 62.67 -1.13 10.79 3 0 28.39-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 36 64.65 -0.36 8.44 64.15 0.47 8.70 66.77 -0.86 7.26 67.27 -1.82 6.69 65.25 -0.58 7.14 64.96 0.62 6.24 3 0 29.04-999 ?-999 ?-999 ? O2 SO4 B 89 mTHR~E 37 67.51 -0.03 8.01 67.00 0.72 8.44 69.25 -1.64 8.63 70.13 -2.32 8.09 68.96 -0.23 8.15 69.55 0.74 9.15 2 0 25.59-999 ?-999 ?-999 ? O2 SO4 B 89 mASP~E 38 68.49 -2.09 9.62 67.74 -1.50 9.92 68.53 -4.49 9.19 69.36 -5.41 9.06 68.79 -3.36 10.19 68.07 -3.58 11.52 2 0 26.19-999 ?-999 ?-999 ? O2 SO4 B 89 mVAL~E 39 67.40 -4.44 8.47 66.81 -3.65 8.62 68.20 -5.57 6.42 68.56 -6.63 5.93 67.14 -5.56 7.54 65.65 -5.66 6.97 3 0 29.77-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 40 68.71 -4.39 6.04 68.43 -3.60 6.59 70.96 -4.91 5.27 71.45 -5.81 4.57 69.61 -4.34 4.89 69.73 -2.93 4.28 3 0 28.93-999 ?-999 ?-999 ? O2 SO4 B 89 mILE~E 41 71.57 -4.45 6.37 71.07 -3.79 6.92 72.81 -6.44 6.96 73.73 -7.18 6.66 72.92 -4.94 6.66 73.65 -4.17 7.76 3 0 26.27-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~E 42 71.67 -6.89 7.49 70.97 -6.21 7.67 71.35 -9.15 6.50 71.54 -10.33 6.53 71.52 -8.31 7.78 70.39 -8.57 8.77 2 0 28.56-999 ?-999 ?-999 ? O2 SO4 B 89 mASN~E 43 71.06 -8.54 5.36 71.06 -7.54 5.40 71.65 -8.99 2.96 71.67 -9.69 1.96 70.75 -9.33 4.16 69.26 -9.15 3.85 2 0 31.56-999 ?-999 ?-999 ? O2 SO4 B 89 mVAL~E 44 72.41 -7.91 3.06 72.28 -7.37 3.90 74.84 -7.65 2.46 75.40 -6.73 3.07 73.35 -7.58 2.01 73.01 -6.26 1.31 3 0 30.50-999 ?-999 ?-999 ? O2 SO4 B 89 mPRO.E 45 75.48 -8.75 2.16 75.00 -9.44 1.62 77.72 -7.74 2.08 77.59 -7.42 0.89 76.85 -8.84 2.66 77.31 -10.21 2.15 3 0 29.40-999 ?-999 ?-999 ? O2 SO4 B 89 mGLY.E 46 78.59 -7.14 2.89 78.52 -7.41 3.85 78.99 -4.76 2.40 79.74 -3.81 2.30 79.55 -6.16 2.37-999.99-999.99-999.99 1 0 26.98-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU.E 47 77.67 -4.64 2.55 77.16 -5.49 2.65 77.35 -2.62 3.89 76.97 -3.12 4.96 77.05 -3.30 2.57 75.54 -3.39 2.35 3 0 26.07-999 ?-999 ?-999 ? O2 SO4 B 89 mSER~E 48 78.05 -1.50 3.83 78.28 -1.18 2.90 77.20 -0.26 5.80 76.20 0.09 5.18 78.44 -0.80 5.04 79.34 0.35 4.68 2 0 22.34-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~E 49 77.28 -0.21 7.12 78.14 -0.56 7.51 75.84 1.78 7.56 74.66 2.10 7.45 76.21 0.32 7.92 76.51 0.17 9.42 2 0 20.78-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~E 50 76.85 2.62 7.36 77.75 2.21 7.51 75.85 4.19 5.64 74.86 4.95 5.60 76.65 4.02 6.94 77.99 4.73 6.82 2 0 19.71-999 ?-999 ?-999 ? O2 SO4 B 89 mHIS~E 51 76.26 3.48 4.59 77.14 3.02 4.72 74.10 2.83 3.56 73.18 3.20 2.83 75.48 3.39 3.35 76.21 2.65 2.23 3 0 23.34-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 52 73.93 1.95 4.53 74.73 1.74 5.09 71.69 2.37 5.39 70.50 2.50 5.06 72.59 1.36 4.71 72.65 0.07 5.48 2 0 24.65-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~E 53 72.28 3.09 6.34 73.18 2.77 6.60 71.23 5.31 5.91 70.09 5.75 5.91 71.64 4.25 6.93 72.58 4.87 7.94 2 0 22.82-999 ?-999 ?-999 ? O2 SO4 B 89 mASP~E 54 72.18 5.72 5.05 73.06 5.26 5.16 70.73 6.34 3.19 69.82 7.13 2.98 71.92 6.75 4.05 73.14 6.93 3.13 2 0 24.11-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 55 70.76 5.08 2.72 71.56 4.57 3.01 68.37 4.48 2.54 67.37 4.89 1.95 69.72 4.52 1.87 70.11 3.10 1.42 2 0 27.57-999 ?-999 ?-999 ? O2 SO4 B 89 mSER~E 56 68.33 3.93 3.75 69.21 3.59 4.08 66.53 5.24 4.80 65.35 5.45 4.70 67.10 3.85 4.52 67.34 3.11 5.83 2 0 27.75-999 ?-999 ?-999 ? O2 SO4 B 89 mILE~E 57 67.39 6.20 5.11 68.35 5.95 5.13 66.26 8.06 4.15 65.15 8.60 4.21 66.90 7.51 5.40 68.04 8.43 5.89 3 0 26.69-999 ?-999 ?-999 ? O2 SO4 B 89 mTYR~E 58 66.95 7.90 3.02 67.84 7.43 3.10 65.02 7.80 1.50 64.12 8.50 1.00 66.42 8.39 1.77 67.36 8.10 0.58 3 0 29.35-999 ?-999 ?-999 ? O2 SO4 B 89 mMETE 59 64.85 6.52 1.82 65.63 6.09 2.26 62.54 6.20 2.55 61.40 6.53 2.18 63.59 5.83 1.53 63.81 4.32 1.53 2 0 31.88-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 60 62.92 6.16 3.82 63.84 5.82 3.98 61.54 8.02 4.62 60.37 8.25 4.60 62.01 6.60 4.88 62.62 6.45 6.26 2 0 31.02-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~E 61 62.43 8.96 4.33 63.38 8.67 4.40 60.96 10.41 2.82 60.27 11.44 2.71 61.99 10.31 3.95 63.20 11.11 3.51 2 0 31.31-999 ?-999 ?-999 ? O2 SO4 B 89 mASN~E 62 60.93 9.39 1.95 61.53 8.63 2.21 59.15 8.21 0.85 58.93 7.45 -0.09 60.11 9.37 0.73 60.99 9.16 -0.50 2 0 34.76-999 ?-999 ?-999 ? O2 SO4 B 89 mARG~E 63 58.54 8.11 2.02 58.63 8.90 2.62 56.70 6.64 1.42 56.60 5.51 0.93 57.81 6.94 2.40 57.29 7.10 3.82 2 0 35.83-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 64 55.91 7.66 1.12 56.21 8.55 1.47 55.01 6.94 -1.05 54.32 6.02 -1.52 54.70 7.49 0.32 53.92 8.83 0.21 2 0 39.50-999 ?-999 ?-999 ? O2 SO4 B 89 mVAL~E 65 56.02 7.51 -1.69 56.44 8.27 -1.19 56.92 5.60 -2.99 56.58 4.83 -3.89 56.46 7.07 -3.01 57.58 7.98 -3.55 3 0 40.07-999 ?-999 ?-999 ? O2 SO4 B 89 mPHE~E 66 57.68 5.21 -1.98 57.91 5.92 -1.31 56.98 2.88 -1.62 56.93 1.80 -2.19 58.13 3.83 -1.91 59.30 3.68 -0.95 3 0 38.52-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 67 56.03 3.30 -0.78 56.21 4.18 -0.35 54.10 2.25 -1.84 53.70 1.12 -2.11 54.83 2.49 -0.54 53.90 3.14 0.46 2 0 40.57-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 68 53.92 3.29 -2.65 54.20 4.17 -2.27 54.20 2.15 -4.84 53.72 1.17 -5.33 53.34 3.09 -3.99 53.11 4.39 -4.71 2 0 43.63-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 69 55.49 2.44 -4.98 55.82 3.22 -4.44 56.23 0.15 -5.61 56.13 -0.63 -6.55 56.34 1.65 -5.86 57.75 2.10 -5.72 2 0 42.79-999 ?-999 ?-999 ? O2 SO4 B 89 mPHE~E 70 56.26 -0.25 -4.34 56.36 0.50 -3.68 54.74 -2.16 -4.13 54.49 -3.33 -3.92 56.14 -1.64 -3.94 56.55 -1.82 -2.49 3 0 42.54-999 ?-999 ?-999 ? O2 SO4 B 89 mLYS~E 71 53.83 -1.28 -4.53 54.17 -0.35 -4.65 52.14 -1.84 -6.27 51.20 -2.58 -6.60 52.45 -1.66 -4.77 51.50 -0.62 -4.16 2 0 45.82-999 ?-999 ?-999 ? O2 SO4 B 89 mASN~E 72 52.91 -1.19 -7.16 53.60 -0.62 -6.72 53.48 -0.27 -9.51 54.34 -0.64 -10.34 52.74 -1.31 -8.65 51.25 -1.35 -9.05 2 0 47.89-999 ?-999 ?-999 ? O2 SO4 B 89 mASN~E 73 53.12 1.01 -9.34 52.42 1.11 -8.63 55.12 2.53 -9.75 55.38 3.56 -9.10 53.67 2.16 -10.09 52.80 3.41 -9.95 2 0 47.43-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 74 56.05 1.70 -10.21 55.71 0.83 -10.56 57.72 3.41 -10.93 58.72 4.07 -10.67 57.45 2.07 -10.19 58.27 0.95 -10.75 2 0 44.88-999 ?-999 ?-999 ? O2 SO4 B 89 mTHR~E 75 56.80 3.82 -11.82 56.14 3.10 -12.05 56.92 6.35 -11.41 57.29 7.47 -11.79 56.77 5.18 -12.41 55.47 5.46 -13.28 2 0 46.49-999 ?-999 ?-999 ? O2 SO4 B 89 mALA~E 76 56.58 6.11 -10.15 56.19 5.20 -9.99 58.27 7.28 -8.94 58.76 8.39 -8.86 56.78 7.11 -9.12 56.12 6.68 -7.83 2 0 43.92-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 77 58.99 6.16 -8.90 58.45 5.33 -9.02 61.22 6.85 -9.81 62.27 7.42 -9.54 60.45 6.15 -8.71 60.97 4.73 -8.55 3 0 41.21-999 ?-999 ?-999 ? O2 SO4 B 89 mSER~E 78 60.71 6.79 -11.04 59.94 6.17 -11.12 61.21 9.07 -11.81 62.03 9.85 -12.29 61.25 7.58 -12.15 60.42 7.35 -13.42 2 0 43.22-999 ?-999 ?-999 ? O2 SO4 B 89 mGLU~E 79 60.24 9.44 -10.98 59.57 8.72 -10.79 61.39 11.13 -9.57 61.85 12.28 -9.56 60.16 10.79 -10.41 58.87 10.95 -9.59 2 0 42.45-999 ?-999 ?-999 ? O2 SO4 B 89 mLEU~E 80 61.93 10.13 -8.87 61.44 9.27 -8.93 64.41 9.98 -8.87 65.49 9.86 -8.29 63.15 10.32 -8.08 63.09 9.46 -6.82 3 0 38.74-999 ?-999 ?-999 ? O2 SO4 B 89 mSER.E 81 64.26 9.85 -10.20 63.36 10.11 -10.53 64.88 9.35 -12.55 65.60 9.81 -13.45 65.34 9.37 -11.08 65.77 7.96 -10.64 2 0 39.86-999 ?-999 ?-999 ? O2 SO4 B 89