HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-FEB-07 2OZZ COMPND HYPOTHETICAL PROTEIN YHFZ; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI 2A; SOURCE 3 ORGANISM_TAXID: 42897; SOURCE 4 STRAIN: 2457T, 301; SOURCE 5 GENE: YHFZ, SF3401, S_4361; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: MCSG19 AUTHOR Y.KIM,M.BOROVILOS,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 19 8 HET MSE A 48 8 HET MSE A 65 8 HET MSE A 124 8 HET MSE A 168 8 HET MSE A 199 8 HET MSE B 19 8 HET MSE B 48 8 HET MSE B 65 8 HET MSE B 124 8 HET MSE B 168 8 HET MSE B 199 8 HET SO4 A 229 5 HET SO4 B 229 5 HET SO4 A 230 5 HET SO4 A 231 5 SITE 1 AC1 9 MSE A 48 ARG A 49 GLY A 50 ALA A 51 SITE 1 AC2 7 ARG B 49 GLY B 50 ALA B 51 ARG B 54 SITE 1 AC3 5 ALA A 36 GLN A 37 HIS A 215 ARG A 218 SITE 1 AC4 6 LEU A 59 ASN A 80 ASN A 81 LYS A 209 mSER~A -2 -23.62 32.40 88.67 -23.44 31.81 89.45 -22.60 34.02 87.07 -22.01 33.70 86.02 -23.89 33.29 87.49 -24.99 34.30 87.82 2 0 12.01-999 ?-999 ?-999 ? O2 SO4 A 230 mASN~A -1 -22.21 35.00 87.88 -22.94 35.33 88.48 -19.84 34.40 87.93 -18.94 34.35 87.08 -20.86 35.56 87.91 -20.72 36.47 89.14 2 0 9.50-999 ?-999 ?-999 ? O2 SO4 A 230 mALA~A 0 -20.04 33.45 88.83 -20.77 33.64 89.48 -19.27 31.42 87.53 -18.21 31.05 87.00 -19.24 32.22 88.85 -19.63 31.35 90.00 2 0 9.76-999 ?-999 ?-999 ? O2 SO4 A 230 mMETA 1 -20.47 31.17 87.00 -21.24 31.57 87.51 -20.12 31.09 84.56 -19.58 30.47 83.65 -20.62 30.36 85.79 -22.09 29.90 85.59 2 0 13.53-999 ?-999 ?-999 ? O2 SO4 A 230 mASP~A 2 -20.31 32.41 84.55 -20.92 32.74 85.27 -18.14 33.19 83.59 -17.51 33.16 82.54 -19.67 33.28 83.56 -20.15 34.72 83.71 2 0 13.90-999 ?-999 ?-999 ? O2 SO4 A 230 mASN~A 3 -17.58 33.10 84.79 -18.21 33.23 85.56 -15.73 31.48 84.50 -14.73 31.35 83.81 -16.14 32.85 84.96 -15.66 33.12 86.39 2 0 12.67-999 ?-999 ?-999 ? O2 SO4 A 230 mLYS~A 4 -16.50 30.46 84.85 -17.31 30.74 85.37 -16.09 28.89 82.97 -15.12 28.33 82.44 -16.16 29.06 84.50 -17.16 28.08 85.14 2 0 15.03-999 ?-999 ?-999 ? O2 SO4 A 230 mALA~A 5 -17.12 29.41 82.30 -17.86 29.69 82.91 -15.91 30.21 80.17 -15.56 29.84 79.05 -17.17 29.58 80.84 -18.44 30.34 80.45 2 0 17.76-999 ?-999 ?-999 ? O2 SO4 A 230 mLEU~A 6 -15.25 31.17 80.82 -15.68 31.44 81.68 -12.85 30.75 80.30 -12.02 30.70 79.39 -14.00 31.74 80.27 -13.59 32.99 81.05 3 0 17.68-999 ?-999 ?-999 ? O2 SO4 A 230 mLEU~A 7 -12.79 29.97 81.38 -13.55 30.12 82.01 -11.78 27.87 80.57 -10.74 27.31 80.19 -11.73 28.99 81.62 -11.87 28.42 83.03 3 0 18.30-999 ?-999 ?-999 ? O2 SO4 A 230 mSER.A 8 -13.00 27.55 80.14 -13.73 28.02 80.63 -12.41 26.91 77.80 -11.98 25.98 77.11 -13.24 26.62 79.04 -14.73 26.66 78.66 2 0 21.25-999 ?-999 ?-999 ? O2 SO4 A 230 mHIS.A 9 -12.19 28.19 77.53 -12.47 28.82 78.25 -10.14 29.07 76.41 -9.55 29.64 75.48 -11.59 28.63 76.27 -12.45 29.71 75.66 3 0 23.02-999 ?-999 ?-999 ? O2 SO4 A 230 mVAL.A 10 -9.56 28.81 77.57 -10.19 28.47 78.27 -7.47 27.73 78.29 -8.08 26.94 79.03 -8.14 29.01 77.78 -7.86 30.27 78.67 3 0 22.70-999 ?-999 ?-999 ? O4 SO4 A 231 mASP.A 11 -6.22 27.53 77.86 -5.90 28.24 77.23 -4.87 26.51 79.68 -3.70 26.16 79.97 -5.39 26.39 78.24 -4.20 26.29 77.28 2 0 21.67-999 ?-999 ?-999 ? O4 SO4 A 231 mILE.A 12 -5.72 27.03 80.57 -6.62 27.24 80.18 -6.27 26.33 82.78 -7.49 26.41 82.70 -5.37 27.26 81.97 -5.61 28.77 82.38 3 0 20.94-999 ?-999 ?-999 ? O4 SO4 A 231 mASN.A 13 -5.66 25.43 83.54 -4.67 25.38 83.42 -6.66 25.37 85.78 -7.71 25.99 85.96 -6.41 24.61 84.48 -5.67 23.28 84.76 2 0 20.25-999 ?-999 ?-999 ? O2 SO4 B 229 mASN.A 14 -5.66 25.31 86.66 -4.97 24.63 86.41 -4.95 27.50 87.57 -4.23 27.71 86.57 -5.58 26.11 87.86 -4.71 25.36 88.88 2 0 17.22-999 ?-999 ?-999 ? O4 SO4 B 229 mVAL^A 15 -5.22 28.46 88.43 -5.93 28.25 89.11 -3.77 29.71 89.70 -4.38 29.58 90.77 -4.52 29.69 88.37 -5.51 30.89 88.25 3 0 17.42-999 ?-999 ?-999 ? O2 SO4 A 230 mVAL^A 16 -2.45 29.83 89.64 -2.07 29.86 88.71 -1.07 31.29 91.06 -0.32 31.77 90.21 -1.68 29.92 90.89 -0.62 28.78 91.03 3 0 15.35-999 ?-999 ?-999 ? O4 SO4 B 229 mCYH^A 17 -1.41 31.94 92.17 -1.98 31.42 92.80 0.05 33.36 93.56 -0.24 32.90 94.66 -0.97 33.31 92.42 -2.18 34.24 92.70 2 0 12.91-999 ?-999 ?-999 ? O3 SO4 A 229 mALA^A 18 1.24 33.90 93.31 1.38 34.17 92.35 2.02 35.41 95.15 1.83 36.46 94.55 2.23 34.08 94.39 3.68 33.97 93.84 2 0 9.36-999 ?-999 ?-999 ? O3 SO4 A 229 mMETA 19 2.08 35.37 96.47 2.28 34.46 96.84 2.60 36.37 98.60 2.99 35.26 98.91 1.88 36.55 97.27 0.37 36.79 97.48 2 0 6.74-999 ?-999 ?-999 ? O3 SO4 A 229 mPRO^A 20 2.78 37.45 99.38 2.47 38.32 99.00 2.66 36.37 101.61 1.49 36.04 101.38 3.41 37.30 100.68 3.36 38.72 101.29 3 0 3.90-999 ?-999 ?-999 ? O3 SO4 A 229 mLEU^A 21 3.33 35.96 102.67 4.30 36.17 102.65 1.67 36.19 104.33 1.96 37.37 104.56 2.67 35.25 103.75 3.67 34.78 104.82 3 0 6.12-999 ?-999 ?-999 ? O3 SO4 A 229 mPRO^A 22 0.48 35.66 104.60 0.48 34.66 104.61 -0.76 36.94 106.31 -1.73 36.63 107.03 -0.71 36.49 104.84 -1.84 35.53 104.51 3 0 8.91-999 ?-999 ?-999 ? O3 SO4 A 229 mTYR^A 23 0.28 37.66 106.73 0.90 37.95 106.00 -0.04 39.34 108.65 0.28 39.73 109.77 0.47 37.99 108.15 1.94 37.81 108.56 3 0 9.34-999 ?-999 ?-999 ? O4 SO4 A 229 mTHR^A 24 -0.77 40.08 107.81 -0.75 39.75 106.86 -3.00 41.12 107.81 -3.30 40.48 106.79 -1.53 41.26 108.25 -0.96 42.59 107.69 2 0 10.58-999 ?-999 ?-999 ? O4 SO4 A 229 mARG^A 25 -3.92 41.75 108.54 -3.57 42.16 109.38 -5.49 42.45 106.71 -6.28 42.02 105.91 -5.33 41.81 108.11 -6.16 42.54 109.17 2 0 13.81-999 ?-999 ?-999 ? O4 SO4 A 229 mLEU^A 26 -4.69 43.45 106.40 -4.13 43.78 107.16 -4.28 42.98 103.95 -4.94 42.94 102.91 -4.66 44.01 105.05 -3.72 45.23 105.02 3 0 12.52-999 ?-999 ?-999 ? O4 SO4 A 229 mTYR^A 27 -3.24 42.17 104.18 -2.77 42.37 105.03 -3.98 40.06 103.11 -4.28 39.58 102.01 -2.85 41.08 103.25 -1.60 40.34 103.75 3 0 9.95-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 28 -4.61 39.75 104.24 -4.23 40.17 105.06 -6.94 39.37 103.40 -7.54 38.59 102.65 -5.76 38.85 104.23 -6.23 38.56 105.66 2 0 12.81-999 ?-999 ?-999 ? O3 SO4 A 230 mGLY^A 29 -7.27 40.65 103.53 -6.71 41.17 104.18 -8.10 41.32 101.31 -9.02 41.13 100.49 -8.36 41.25 102.79-999.99-999.99-999.99 1 0 9.91-999 ?-999 ?-999 ? O3 SO4 A 230 mLEU^A 30 -6.84 41.63 100.97 -6.23 41.87 101.72 -6.49 40.21 99.06 -7.06 39.99 97.99 -6.40 41.63 99.61 -4.96 42.12 99.51 3 0 10.82-999 ?-999 ?-999 ? O3 SO4 A 230 mALA^A 31 -5.95 39.25 99.81 -5.53 39.58 100.65 -7.40 37.33 99.24 -7.74 36.68 98.22 -5.97 37.85 99.42 -5.18 37.00 100.43 2 0 11.23-999 ?-999 ?-999 ? O3 SO4 A 230 mSER^A 32 -8.25 37.64 100.20 -7.84 38.17 100.94 -10.43 37.97 99.03 -11.22 37.32 98.29 -9.65 37.25 100.15 -10.29 37.49 101.54 2 0 8.01-999 ?-999 ?-999 ? O3 SO4 A 230 mGLY^A 33 -10.21 39.27 98.87 -9.55 39.67 99.51 -10.54 39.56 96.43 -11.37 39.50 95.55 -10.92 40.03 97.83-999.99-999.99-999.99 1 0 6.05-999 ?-999 ?-999 ? O3 SO4 A 230 mLEU^A 34 -9.26 39.30 96.19 -8.64 39.42 96.96 -9.36 37.47 94.54 -9.87 37.26 93.44 -8.82 38.86 94.88 -7.28 38.97 94.70 3 0 8.02-999 ?-999 ?-999 ? O1 SO4 A 230 mLYS^A 35 -9.24 36.51 95.46 -8.78 36.80 96.30 -11.27 35.17 94.92 -11.76 34.43 94.04 -9.76 35.16 95.20 -9.42 34.17 96.36 2 0 8.35-999 ?-999 ?-999 ? O2 SO4 A 230 mALA^A 36 -12.01 36.01 95.64 -11.50 36.52 96.34 -13.76 36.57 93.95 -14.82 36.25 93.43 -13.44 36.17 95.40 -14.03 37.17 96.38 2 0 -4.59-999 ?-999 ?-999 ? O2 SO4 A 230s mGLN^A 37 -12.85 37.27 93.30 -12.02 37.47 93.83 -12.95 36.51 90.98 -13.36 36.62 89.82 -13.06 37.70 91.93 -12.02 38.78 91.54 2 0 -5.88-999 ?-999 ?-999 ? O1 SO4 A 230s mPHE^A 38 -12.41 35.40 91.48 -12.20 35.46 92.46 -13.17 33.07 90.93 -12.93 31.91 90.57 -12.17 34.20 90.69 -10.72 33.73 90.88 3 0 8.73-999 ?-999 ?-999 ? O2 SO4 A 230 mASP^A 39 -14.30 33.40 91.54 -14.32 34.34 91.87 -15.65 31.68 90.41 -15.93 32.30 89.36 -15.39 32.44 91.69 -16.67 33.15 92.05 2 0 7.68-999 ?-999 ?-999 ? O2 SO4 A 230 mGLY^A 40 -15.60 30.35 90.52 -15.36 30.02 91.43 -14.60 29.04 88.69 -14.67 28.34 87.68 -15.87 29.48 89.40-999.99-999.99-999.99 1 0 11.26-999 ?-999 ?-999 ? O2 SO4 A 230 mILE^A 41 -13.45 29.46 89.22 -13.55 30.00 90.05 -11.24 28.61 89.71 -11.16 29.19 90.78 -12.15 29.14 88.62 -11.54 30.37 87.88 3 0 13.03-999 ?-999 ?-999 ? O2 SO4 A 230 mPRO^A 42 -10.60 27.45 89.47 -10.77 27.01 88.59 -8.57 27.92 90.74 -7.74 28.09 89.89 -9.71 26.93 90.51 -9.18 25.63 89.88 3 0 14.85-999 ?-999 ?-999 ? O2 SO4 A 230 mPHE^A 43 -8.54 28.56 91.90 -9.22 28.24 92.57 -6.92 29.38 93.46 -7.61 29.15 94.43 -7.58 29.62 92.14 -8.33 30.94 92.17 3 0 13.73-999 ?-999 ?-999 ? O2 SO4 A 230 mTYR^A 44 -5.60 29.44 93.51 -5.17 29.70 92.64 -3.71 30.07 94.95 -3.04 30.50 94.01 -4.86 29.14 94.73 -4.27 27.72 94.70 3 0 12.02-999 ?-999 ?-999 ? O4 SO4 B 229 mTYR^A 45 -3.45 30.35 96.23 -4.10 29.97 96.89 -1.14 30.26 96.96 -1.31 29.24 97.64 -2.31 31.16 96.59 -2.62 32.12 97.74 3 0 11.64-999 ?-999 ?-999 ? O4 SO4 B 229 mALA^A 46 0.03 30.65 96.48 -0.07 31.32 95.75 1.90 31.32 97.74 2.13 32.40 97.20 1.33 30.18 96.93 2.21 29.93 95.73 2 0 10.93-999 ?-999 ?-999 ? O3 SO4 A 229 mHIS^A 47 2.10 31.13 99.04 1.88 30.21 99.36 4.11 32.09 99.97 4.62 31.09 100.50 2.61 32.23 99.87 1.97 32.20 101.25 3 0 7.81-999 ?-999 ?-999 ? O3 SO4 A 229 mMETA 48 4.83 33.10 99.48 4.31 33.93 99.26 6.93 34.25 99.74 6.63 35.32 99.23 6.25 32.97 99.28 6.50 32.66 97.80 2 0 -5.87-999 ?-999 ?-999 ? O3 SO4 A 229s mARG^A 49 7.82 34.16 100.72 7.99 33.23 101.06 9.48 35.95 100.22 10.25 35.23 99.63 8.48 35.38 101.24 9.17 35.11 102.58 2 0 -3.42-999 ?-999 ?-999 ? O3 SO4 A 229s mGLY^A 50 9.44 37.26 100.02 8.72 37.73 100.52 9.77 38.21 97.80 9.52 37.28 97.06 10.35 37.93 99.14-999.99-999.99-999.99 1 0 -3.07-999 ?-999 ?-999 ? O1 SO4 A 229s mALA^A 51 9.57 39.49 97.50 9.75 40.11 98.25 9.99 39.46 95.00 9.47 39.07 93.92 9.12 39.93 96.18 9.00 41.44 96.17 2 0 -4.03-999 ?-999 ?-999 ? O2 SO4 A 229s mASP^A 52 11.32 39.51 95.19 11.58 39.82 96.10 12.08 37.72 93.64 11.96 37.50 92.44 12.30 39.13 94.14 13.74 39.26 94.65 2 0 7.67-999 ?-999 ?-999 ? O1 SO4 A 229 mILE^A 53 12.02 36.75 94.55 12.13 37.08 95.48 10.44 35.00 93.59 10.34 34.17 92.64 11.81 35.34 94.19 12.19 34.36 95.37 3 0 8.70-999 ?-999 ?-999 ? O1 SO4 A 229 mARG^A 54 9.38 35.66 94.08 9.57 36.23 94.89 8.16 35.96 92.00 7.62 35.30 91.11 8.07 35.53 93.44 6.98 36.34 94.18 2 0 -7.94-999 ?-999 ?-999 ? O2 SO4 A 229s mVAL^A 55 8.83 37.08 91.74 9.22 37.52 92.55 9.82 36.71 89.45 9.47 36.38 88.32 8.94 37.60 90.34 9.35 39.10 90.29 3 0 9.61-999 ?-999 ?-999 ? O4 SO4 A 231 mGLU^A 56 10.94 36.25 90.01 11.13 36.64 90.91 11.00 34.00 89.03 11.04 33.49 87.91 11.79 35.26 89.35 12.98 34.94 90.28 2 0 8.59-999 ?-999 ?-999 ? O3 SO4 A 231 mCYH^A 57 10.25 33.49 90.00 10.31 33.98 90.87 8.39 32.51 88.63 8.15 31.62 87.78 9.42 32.30 89.74 8.74 31.85 91.00 2 0 11.11-999 ?-999 ?-999 ? O4 SO4 A 231 mLEU^A 58 7.78 33.69 88.64 8.10 34.31 89.36 7.45 34.05 86.33 6.93 33.54 85.37 6.76 34.02 87.68 6.17 35.43 88.00 3 0 9.63-999 ?-999 ?-999 ? O4 SO4 A 231 mLEU^A 59 8.61 34.69 86.26 8.93 35.09 87.12 9.74 33.40 84.43 9.69 33.16 83.20 9.34 34.78 84.99 10.55 35.68 85.12 3 0 -6.22-999 ?-999 ?-999 ? O4 SO4 A 231s mASN^A 60 10.10 32.50 85.35 10.12 32.86 86.28 9.24 30.23 84.68 9.43 29.07 84.33 10.42 31.12 85.00 11.24 30.46 86.13 2 0 8.80-999 ?-999 ?-999 ? O3 SO4 A 231 mGLY^A 61 8.02 30.73 84.84 8.01 31.64 85.26 6.21 29.19 85.56 5.32 28.40 85.33 6.83 29.99 84.43-999.99-999.99-999.99 1 0 10.88-999 ?-999 ?-999 ? O4 SO4 A 231 mVAL^A 62 6.67 29.41 86.77 7.37 30.12 86.81 4.76 29.10 88.34 3.89 28.24 88.67 6.18 28.68 87.93 7.18 28.87 89.10 3 0 13.61-999 ?-999 ?-999 ? O4 SO4 A 231 mTYR^A 63 4.51 30.43 88.30 5.28 30.99 88.00 2.59 31.70 87.50 3.30 32.15 86.60 3.22 30.98 88.68 3.41 31.95 89.84 3 0 13.98-999 ?-999 ?-999 ? O4 SO4 A 231 mASP^A 64 1.27 31.82 87.49 0.82 31.33 88.24 0.60 34.08 86.77 0.57 34.91 85.87 0.56 32.59 86.46 -0.89 32.13 86.35 2 0 14.04-999 ?-999 ?-999 ? O4 SO4 A 231 mMETA 65 0.66 34.40 88.06 0.73 33.61 88.67 1.36 35.93 89.86 1.53 34.95 90.59 0.63 35.79 88.52 -0.82 36.36 88.58 2 0 13.65-999 ?-999 ?-999 ? O2 SO4 A 229 mALA^A 66 1.80 37.16 90.16 1.60 37.86 89.47 2.05 38.79 91.95 1.99 39.76 91.22 2.50 37.44 91.38 3.99 37.46 91.13 2 0 9.89-999 ?-999 ?-999 ? O2 SO4 A 229 mVAL^A 67 1.81 38.85 93.25 1.87 37.96 93.72 2.71 40.75 94.54 3.42 40.16 95.32 1.49 40.08 93.94 0.43 39.85 95.06 3 0 7.99-999 ?-999 ?-999 ? O2 SO4 A 229 mVAL^A 68 2.94 42.01 94.17 2.33 42.34 93.46 3.49 44.24 94.88 2.42 44.54 94.35 4.00 42.82 94.78 5.35 42.80 93.93 3 0 6.22-999 ?-999 ?-999 ? O2 SO4 A 229 mSER^A 69 4.27 45.12 95.51 5.06 44.72 95.96 4.17 47.21 94.18 4.90 46.72 93.34 3.96 46.55 95.52 4.73 47.28 96.62 2 0 8.01-999 ?-999 ?-999 ? O2 SO4 A 229 mARG^A 70 3.46 48.31 93.96 2.82 48.56 94.69 5.05 49.56 92.64 5.59 49.61 91.56 3.62 49.09 92.76 2.69 50.31 92.81 2 0 11.59-999 ?-999 ?-999 ? O2 SO4 A 229 mLEU^A 71 5.65 49.95 93.74 5.10 49.83 94.57 8.03 49.44 93.21 8.73 49.66 92.24 7.02 50.51 93.72 7.38 51.02 95.09 3 0 11.69-999 ?-999 ?-999 ? O2 SO4 A 229 mALA^A 72 8.01 48.24 93.79 7.42 48.17 94.60 8.48 46.84 91.80 9.44 46.62 91.01 8.78 47.14 93.27 8.62 45.88 94.13 2 0 9.41-999 ?-999 ?-999 ? O2 SO4 A 229 mALA^A 73 7.20 46.84 91.43 6.55 47.15 92.13 7.30 47.36 89.11 7.71 46.93 88.03 6.77 46.41 90.13 5.23 46.35 90.03 2 0 11.23-999 ?-999 ?-999 ? O2 SO4 A 229 mGLU^A 74 7.30 48.65 89.43 6.93 48.87 90.34 9.28 49.40 88.20 9.68 49.53 87.06 7.80 49.64 88.49 7.54 51.08 88.99 2 0 13.38-999 ?-999 ?-999 ? O4 SO4 A 231 mSER^A 75 10.07 49.03 89.21 9.63 49.08 90.10 11.63 47.28 88.23 12.47 47.21 87.32 11.46 48.60 88.99 12.22 48.44 90.31 2 0 12.21-999 ?-999 ?-999 ? O4 SO4 A 231 mTYR^A 76 10.90 46.24 88.65 10.33 46.40 89.46 10.77 45.21 86.47 11.50 44.65 85.71 10.96 44.98 87.95 9.97 43.94 88.50 3 0 8.91-999 ?-999 ?-999 ? O4 SO4 A 231 mLEU^A 77 9.79 46.01 86.06 9.24 46.38 86.80 10.73 46.96 83.83 10.69 46.94 82.67 9.58 46.28 84.61 8.33 47.15 84.42 3 0 8.22-999 ?-999 ?-999 ? O4 SO4 A 231 mSER^A 78 11.70 47.64 84.47 11.52 47.76 85.45 13.84 47.00 83.53 14.63 47.04 82.59 12.91 48.15 83.79 13.65 49.19 84.64 2 0 8.65-999 ?-999 ?-999 ? O1 SO4 A 231 mGLN^A 79 13.74 45.97 84.37 12.93 45.95 84.95 14.30 43.69 83.65 15.13 42.94 83.16 14.77 44.94 84.39 15.19 44.63 85.83 2 0 6.32-999 ?-999 ?-999 ? O1 SO4 A 231 mASN^A 80 12.98 43.48 83.57 12.41 44.24 83.87 11.27 42.56 82.19 10.66 43.59 82.37 12.44 42.22 83.06 11.97 41.28 84.18 2 0 -3.60-999 ?-999 ?-999 ? O4 SO4 A 231s mASN^A 81 10.95 41.68 81.24 11.62 40.95 81.14 8.49 41.29 81.22 8.23 40.10 81.31 9.72 41.79 80.44 9.88 40.99 79.16 2 0 -3.54-999 ?-999 ?-999 ? O4 SO4 A 231s mLEU^A 82 7.70 42.21 81.70 7.92 43.13 81.37 5.44 42.81 82.28 5.61 43.81 81.58 6.62 41.92 82.62 7.05 42.20 84.06 3 0 6.10-999 ?-999 ?-999 ? O4 SO4 A 231 mCYH^A 83 4.26 42.45 82.80 4.29 41.58 83.30 2.47 43.63 84.02 2.33 42.79 84.88 3.04 43.26 82.65 2.01 42.49 81.81 2 0 9.85-999 ?-999 ?-999 ? O4 SO4 A 231 mILE^A 84 2.18 44.90 84.25 2.54 45.57 83.59 -0.09 44.99 85.07 -0.65 45.74 84.34 1.37 45.21 85.44 1.58 46.60 86.00 3 0 12.83-999 ?-999 ?-999 ? O4 SO4 A 231 mALA^A 85 -0.68 43.89 85.54 -0.18 43.39 86.24 -3.14 44.08 85.74 -4.22 44.15 85.21 -1.97 43.52 84.99 -2.08 42.01 84.86 2 0 14.99-999 ?-999 ?-999 ? O4 SO4 A 231 mLEU^A 86 -2.93 44.47 87.00 -1.98 44.40 87.29 -3.23 45.90 88.82 -2.15 45.57 89.29 -3.97 44.96 87.87 -4.54 43.77 88.65 3 0 15.62-999 ?-999 ?-999 ? O1 SO4 A 230 mGLU^A 87 -3.78 47.08 89.08 -4.59 47.27 88.53 -4.41 48.40 90.97 -5.45 48.74 90.47 -3.25 48.00 90.06 -2.71 49.27 89.37 2 0 15.99-999 ?-999 ?-999 ? O2 SO4 A 229 mLEU^A 88 -4.20 48.36 92.29 -3.24 48.22 92.54 -5.31 49.84 94.02 -6.24 50.10 94.80 -5.27 48.50 93.26 -5.21 47.35 94.25 3 0 14.21-999 ?-999 ?-999 ? O1 SO4 A 230 mGLY^A 89 -4.33 50.70 93.77 -3.62 50.39 93.14 -3.63 51.88 95.75 -3.32 50.78 96.27 -4.32 51.99 94.40-999.99-999.99-999.99 1 0 17.01-999 ?-999 ?-999 ? O1 SO4 A 230 mPRO^A 90 -3.32 53.03 96.30 -3.61 53.82 95.76 -3.38 52.54 98.77 -4.61 52.48 98.82 -2.65 53.15 97.56 -2.44 54.65 97.66 3 0 16.16-999 ?-999 ?-999 ? O2 SO4 A 229 mHIS^A 91 -2.59 52.09 99.75 -1.62 52.13 99.54 -3.79 50.23 100.80 -4.58 49.87 101.61 -3.11 51.57 100.99 -4.06 52.61 101.67 3 0 14.93-999 ?-999 ?-999 ? O4 SO4 A 229 mTHR^A 92 -3.45 49.47 99.77 -2.75 49.88 99.19 -3.12 46.97 99.88 -3.51 45.80 99.89 -4.07 48.15 99.54 -4.55 48.06 98.08 2 0 13.57-999 ?-999 ?-999 ? O2 SO4 A 229 mTYR^A 93 -1.86 47.31 100.19 -1.72 48.30 100.30 -0.18 46.35 101.75 -0.26 45.37 102.49 -0.80 46.31 100.34 0.23 46.51 99.22 3 0 9.80-999 ?-999 ?-999 ? O4 SO4 A 229 mVAL^A 94 0.37 47.50 102.14 0.31 48.22 101.45 0.68 49.08 103.96 0.20 49.90 103.17 1.00 47.67 103.47 2.58 47.42 103.47 3 0 9.35-999 ?-999 ?-999 ? O4 SO4 A 229 mGLY^A 95 0.95 49.37 105.25 1.20 48.57 105.80 2.03 51.60 105.39 2.99 51.12 104.77 0.86 50.72 105.80-999.99-999.99-999.99 1 0 12.39-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 96 1.94 52.89 105.69 1.08 53.15 106.13 4.30 53.50 106.13 4.30 52.87 107.21 3.01 53.85 105.41 2.63 55.24 105.89 2 0 14.20-999 ?-999 ?-999 ? O4 SO4 A 229 mHIS^A 97 5.40 53.97 105.56 5.25 54.44 104.69 7.19 55.11 106.69 6.75 56.14 106.26 6.71 53.80 106.16 7.69 53.30 105.12 3 0 13.79-999 ?-999 ?-999 ? O4 SO4 A 229 mGLN^A 98 8.13 55.04 107.63 8.39 54.11 107.90 10.22 56.06 108.38 10.74 54.97 108.30 8.72 56.24 108.18 8.06 56.55 109.53 2 0 16.84-999 ?-999 ?-999 ? O4 SO4 A 229 mLEU^A 99 10.90 57.17 108.63 10.36 58.01 108.54 12.44 57.12 110.51 12.08 58.08 111.18 12.29 57.16 108.99 13.01 58.37 108.40 3 0 18.67-999 ?-999 ?-999 ? O4 SO4 A 229 mILE^A 100 12.95 56.00 111.03 13.16 55.30 110.34 14.68 56.01 112.81 15.56 55.36 112.22 13.19 55.82 112.47 12.71 54.41 113.00 3 0 19.41-999 ?-999 ?-999 ? O4 SO4 A 229 mCYH^A 101 14.95 56.93 113.75 14.14 57.39 114.11 16.28 57.58 115.68 15.20 57.63 116.29 16.31 57.21 114.20 16.93 58.34 113.37 2 0 22.55-999 ?-999 ?-999 ? O4 SO4 A 229 mARG^A 102 17.46 57.81 116.27 18.27 57.61 115.72 16.98 59.77 117.67 17.10 60.51 116.67 17.51 58.33 117.64 18.91 58.23 118.24 2 0 25.80-999 ?-999 ?-999 ? O4 SO4 A 229 mLYS^A 103 16.38 60.14 118.81 16.46 59.43 119.52 16.46 62.67 118.58 17.56 62.95 119.10 15.68 61.42 119.02 15.26 61.52 120.49 2 0 28.19-999 ?-999 ?-999 ? O4 SO4 A 229 mGLY^A 104 15.91 63.38 117.60 15.03 63.02 117.29 17.82 64.37 116.21 18.55 65.33 115.93 16.55 64.58 117.04-999.99-999.99-999.99 1 0 29.81-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 105 18.08 63.14 115.79 17.38 62.46 116.00 19.14 62.57 113.60 20.06 62.08 112.94 19.33 62.87 115.08 20.13 61.78 115.79 2 0 28.55-999 ?-999 ?-999 ? O4 SO4 A 229 mSER^A 106 17.96 62.92 113.08 17.34 63.34 113.75 18.50 63.47 110.71 18.67 63.06 109.55 17.60 62.70 111.68 16.14 63.07 111.45 2 0 26.29-999 ?-999 ?-999 ? O4 SO4 A 229 mGLY^A 107 19.06 64.58 111.18 18.79 64.82 112.11 21.42 64.81 110.41 22.29 65.33 109.71 20.00 65.36 110.38-999.99-999.99-999.99 1 0 29.13-999 ?-999 ?-999 ? O4 SO4 A 229 mASN^A 108 21.67 63.76 111.21 20.85 63.36 111.62 23.26 61.82 111.02 24.09 61.12 111.62 23.03 63.27 111.43 23.42 63.46 112.90 2 0 29.14-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 109 22.56 61.37 109.97 22.08 62.09 109.47 23.66 59.55 108.68 23.86 60.18 107.63 22.52 59.94 109.62 21.13 59.51 109.05 3 0 25.62-999 ?-999 ?-999 ? O1 SO4 A 229 mLYS^A 110 24.37 58.49 109.06 24.02 58.03 109.87 25.51 56.56 108.07 26.06 56.11 107.10 25.55 58.06 108.35 26.80 58.41 109.18 2 0 25.60-999 ?-999 ?-999 ? O1 SO4 A 229 mARG^A 111 24.87 55.80 108.95 24.56 56.29 109.77 23.16 54.04 108.77 22.46 54.49 109.68 24.66 54.38 108.70 25.44 53.55 109.71 2 0 22.63-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 112 22.70 53.25 107.78 23.41 52.99 107.13 21.10 51.29 107.61 21.70 50.57 106.79 21.31 52.81 107.66 20.64 53.45 106.44 3 0 19.00-999 ?-999 ?-999 ? O1 SO4 A 229 mGLY^A 113 20.26 50.80 108.49 19.89 51.47 109.14 19.00 49.06 107.30 18.15 49.88 106.92 19.92 49.38 108.48-999.99-999.99-999.99 1 0 16.24-999 ?-999 ?-999 ? O1 SO4 A 229 mLEU^A 114 19.17 47.87 106.74 19.77 47.26 107.26 18.48 45.96 105.42 19.52 45.28 105.43 18.55 47.47 105.48 19.38 47.94 104.29 3 0 12.94-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 115 17.26 45.44 105.34 16.51 46.09 105.43 17.10 43.60 103.66 16.33 44.09 102.81 17.06 44.01 105.14 15.77 43.56 105.82 2 0 9.91-999 ?-999 ?-999 ? O1 SO4 A 229 mSER^A 116 18.03 42.69 103.37 18.55 42.40 104.18 17.09 41.48 101.36 17.02 41.37 100.14 18.28 42.17 102.02 19.40 41.13 102.11 2 0 9.58-999 ?-999 ?-999 ? O1 SO4 A 229 mARG^A 117 16.19 40.98 102.20 16.40 41.12 103.17 13.89 41.27 101.34 12.95 40.87 100.64 15.02 40.28 101.76 14.55 39.34 102.87 2 0 6.06-999 ?-999 ?-999 ? O1 SO4 A 229 mSER^A 118 13.99 42.54 101.73 14.84 42.75 102.22 13.22 44.35 100.23 14.03 45.28 100.26 12.94 43.53 101.47 12.81 44.48 102.64 2 0 5.34-999 ?-999 ?-999 ? O1 SO4 A 229 mALA^A 119 12.57 43.98 99.14 11.98 43.19 99.26 12.33 46.16 98.04 13.04 47.03 97.55 12.71 44.68 97.88 11.85 44.01 96.83 2 0 6.78-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 120 11.24 46.43 98.75 10.80 45.62 99.14 11.64 48.65 99.82 11.88 49.81 99.53 10.73 47.80 98.92 9.29 47.78 99.49 2 0 8.27-999 ?-999 ?-999 ? O2 SO4 A 229 mGLN^A 121 12.10 48.09 100.94 11.77 47.16 101.10 14.30 49.26 101.08 14.77 50.36 101.33 13.02 48.81 101.83 13.41 47.98 103.04 2 0 9.76-999 ?-999 ?-999 ? O1 SO4 A 229 mLYS^A 122 14.81 48.44 100.14 14.33 47.57 100.04 15.73 49.99 98.47 16.52 50.93 98.43 16.00 48.82 99.35 16.53 47.68 98.46 2 0 11.42-999 ?-999 ?-999 ? O1 SO4 A 229 mILE^A 123 14.64 49.91 97.70 14.13 49.05 97.79 14.02 52.28 97.55 14.50 53.33 97.16 14.24 50.98 96.80 12.94 50.61 96.04 3 0 12.92-999 ?-999 ?-999 ? O1 SO4 A 229 mMETA 124 13.28 52.19 98.64 12.98 51.26 98.86 14.16 53.95 100.11 14.28 55.18 100.17 12.94 53.35 99.45 11.87 52.96 100.47 2 0 14.06-999 ?-999 ?-999 ? O1 SO4 A 229 mTHR^A 125 15.07 53.10 100.61 14.80 52.14 100.58 17.19 54.31 100.08 17.68 55.40 100.32 16.35 53.57 101.15 17.14 52.41 101.81 2 0 15.48-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 126 17.32 53.72 98.89 16.93 52.80 98.83 17.32 55.74 97.38 18.02 56.72 97.13 17.99 54.42 97.77 18.12 53.54 96.53 2 0 17.34-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 127 15.98 55.75 97.25 15.54 54.86 97.39 15.44 58.05 98.04 15.78 59.17 97.76 15.25 56.97 96.94 13.72 56.69 96.66 3 0 18.59-999 ?-999 ?-999 ? O1 SO4 A 229 mPHE^A 128 15.24 57.70 99.30 15.03 56.73 99.43 16.77 59.26 100.60 16.97 60.48 100.73 15.34 58.71 100.38 14.74 58.15 101.67 3 0 19.81-999 ?-999 ?-999 ? O1 SO4 A 229 mPHE^A 129 17.76 58.39 100.64 17.48 57.44 100.52 19.94 59.31 99.62 21.10 59.65 99.73 19.15 58.84 100.86 19.92 57.81 101.69 3 0 21.44-999 ?-999 ?-999 ? O1 SO4 A 229 mGLY^A 130 19.31 59.36 98.46 18.47 58.81 98.45 21.29 60.00 97.00 21.86 58.91 97.07 19.82 60.13 97.31-999.99-999.99-999.99 1 0 23.19-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 131 21.90 61.13 96.64 21.27 61.91 96.55 24.12 61.58 97.72 25.10 62.36 97.71 23.35 61.24 96.41 23.62 62.30 95.31 2 0 26.08-999 ?-999 ?-999 ? O1 SO4 A 229 mSER^A 132 23.68 61.00 98.85 22.87 60.43 98.73 25.28 60.02 100.50 24.93 58.86 100.25 24.34 61.20 100.14 23.29 61.43 101.24 2 0 26.22-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 133 26.46 60.34 101.05 26.63 61.33 101.04 26.80 58.67 102.86 27.15 59.01 103.99 27.40 59.37 101.62 28.68 60.10 102.11 2 0 26.76-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 134 25.92 57.69 102.67 25.69 57.52 101.71 25.66 55.44 103.64 25.35 54.86 102.61 25.35 56.94 103.79 23.81 57.20 103.90 3 0 23.74-999 ?-999 ?-999 ? O1 SO4 A 229 mGLU^A 135 26.25 54.83 104.66 26.47 55.44 105.42 25.30 52.52 104.91 24.54 52.77 105.84 26.56 53.38 104.66 27.64 53.03 105.70 2 0 22.40-999 ?-999 ?-999 ? O1 SO4 A 229 mARG^A 136 25.09 51.50 104.07 25.74 51.48 103.31 24.54 49.27 104.97 25.51 48.67 104.55 24.03 50.51 104.24 23.44 50.08 102.89 2 0 18.64-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 137 23.87 48.88 106.05 23.07 49.45 106.25 23.17 46.66 106.79 22.03 46.95 107.09 24.27 47.72 106.85 24.47 48.14 108.33 3 0 18.09-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 138 23.53 45.43 106.43 24.52 45.32 106.29 22.00 43.89 107.60 22.64 43.13 108.32 22.55 44.36 106.27 23.15 43.17 105.53 2 0 15.18-999 ?-999 ?-999 ? O1 SO4 A 229 mLEU^A 139 20.79 44.33 107.91 20.35 44.85 107.18 18.69 43.88 109.00 18.07 44.59 108.20 20.17 44.07 109.19 20.36 45.27 110.12 3 0 14.43-999 ?-999 ?-999 ? O1 SO4 A 229 mSER^A 140 18.10 42.94 109.71 18.70 42.24 110.10 16.30 44.23 110.74 17.05 44.62 111.65 16.67 42.99 109.88 16.18 41.71 110.54 2 0 12.10-999 ?-999 ?-999 ? O1 SO4 A 229 mTYR^A 141 15.26 44.91 110.29 14.98 44.59 109.38 14.71 45.93 112.48 14.87 46.94 113.18 14.55 46.00 110.98 13.08 45.83 110.62 3 0 12.85-999 ?-999 ?-999 ? O4 SO4 A 229 mHIS^A 142 14.67 44.69 112.96 14.55 44.00 112.26 16.22 44.53 114.86 16.45 45.23 115.84 14.77 44.37 114.37 14.24 42.96 114.58 3 0 15.03-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 143 17.19 43.91 114.17 16.85 43.27 113.48 18.94 45.66 114.25 19.75 46.22 115.00 18.62 44.18 114.42 19.52 43.38 113.47 2 0 17.02-999 ?-999 ?-999 ? O1 SO4 A 229 mSER^A 144 18.28 46.29 113.26 17.69 45.70 112.72 17.95 48.51 114.23 18.71 49.28 114.82 18.44 47.73 113.02 17.71 48.19 111.75 2 0 17.13-999 ?-999 ?-999 ? O1 SO4 A 229 mLEU^A 145 16.69 48.29 114.60 16.17 47.68 114.01 17.11 48.74 116.96 17.58 49.72 117.56 16.14 48.92 115.79 14.77 48.33 116.14 3 0 18.46-999 ?-999 ?-999 ? O4 SO4 A 229 mGLN^A 146 17.45 47.49 117.22 17.05 46.81 116.60 19.67 47.87 118.20 20.24 48.34 119.20 18.34 47.15 118.32 18.56 45.64 118.37 2 0 20.86-999 ?-999 ?-999 ? O4 SO4 A 229 mARG^A 147 20.17 47.98 116.96 19.60 47.60 116.24 21.39 50.12 116.79 22.33 50.78 117.23 21.47 48.60 116.75 22.10 48.13 115.44 2 0 21.85-999 ?-999 ?-999 ? O1 SO4 A 229 mILE^A 148 20.26 50.65 116.33 19.66 50.00 115.87 19.89 52.42 117.99 20.52 53.39 118.43 19.94 52.08 116.49 18.60 52.48 115.78 3 0 22.50-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 149 19.17 51.60 118.76 18.63 50.91 118.28 20.70 51.66 120.67 21.19 52.56 121.36 19.22 51.76 120.22 18.29 50.78 120.99 3 0 24.55-999 ?-999 ?-999 ? O4 SO4 A 229 mLYS^A 150 21.42 50.63 120.22 20.92 49.99 119.65 23.69 51.80 120.30 24.45 52.25 121.18 22.85 50.51 120.58 23.48 49.24 119.98 2 0 26.19-999 ?-999 ?-999 ? O1 SO4 A 229 mGLY^A 151 23.55 52.38 119.11 22.92 51.90 118.49 25.15 53.49 117.54 25.75 54.47 117.06 24.27 53.62 118.76-999.99-999.99-999.99 1 0 27.10-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 152 25.22 52.26 117.02 24.64 51.60 117.49 25.43 52.33 114.52 26.10 52.94 113.67 26.05 51.92 115.87 26.30 50.40 115.87 2 0 25.58-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 153 24.17 51.96 114.33 23.78 51.46 115.11 22.52 53.42 113.43 22.07 53.57 114.56 23.41 52.24 113.11 22.62 51.00 112.65 3 0 22.47-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^A 154 22.32 54.30 112.47 22.65 54.03 111.56 20.17 55.59 112.43 19.44 56.36 113.02 21.67 55.56 112.76 22.41 56.72 112.09 2 0 23.28-999 ?-999 ?-999 ? O1 SO4 A 229 mALA^A 155 19.74 54.75 111.49 20.41 54.07 111.19 17.93 53.57 110.22 18.75 52.74 109.83 18.39 54.84 110.94 18.26 56.09 110.04 2 0 20.21-999 ?-999 ?-999 ? O1 SO4 A 229 mVAL^A 156 16.62 53.43 110.07 16.08 54.10 110.58 14.70 52.99 108.72 14.03 53.75 109.43 16.02 52.40 109.24 15.82 51.06 110.03 3 0 16.46-999 ?-999 ?-999 ? O4 SO4 A 229 mILE^A 157 14.36 52.73 107.45 15.08 52.30 106.92 12.18 51.84 107.19 12.53 50.74 106.81 13.04 53.05 106.92 13.08 53.40 105.43 3 0 14.62-999 ?-999 ?-999 ? O4 SO4 A 229 mTRP^A 158 11.08 52.05 107.91 10.89 53.01 108.11 8.76 51.31 108.53 8.40 52.48 108.46 10.26 50.94 108.37 10.86 50.35 109.65 3 0 12.50-999 ?-999 ?-999 ? O4 SO4 A 229 mASN^A 159 7.91 50.31 108.77 8.37 49.42 108.83 5.93 51.12 110.25 5.94 50.50 111.31 6.43 50.46 108.94 5.71 49.12 108.69 2 0 12.01-999 ?-999 ?-999 ? O4 SO4 A 229 mVAL^A 160 5.45 52.37 110.14 5.30 52.63 109.18 4.78 52.62 112.64 5.35 52.96 113.69 5.16 53.26 111.29 4.14 54.39 110.90 3 0 15.75-999 ?-999 ?-999 ? O4 SO4 A 229 mALA^A 162 5.18 53.81 116.07 5.89 53.60 115.41 4.63 55.13 118.09 5.49 54.81 118.92 4.13 54.13 117.06 3.63 52.86 117.73 2 0 20.38-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 163 4.07 56.35 118.04 3.32 56.38 117.38 5.09 57.20 120.25 6.02 57.89 120.71 4.49 57.51 118.85 3.30 58.48 118.98 2 0 23.94-999 ?-999 ?-999 ? O4 SO4 A 229 mASN^A 164 4.56 56.17 120.90 3.95 55.61 120.35 6.03 54.98 122.57 6.92 55.32 123.34 4.85 55.92 122.31 3.60 55.42 123.05 2 0 25.47-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 165 6.02 53.80 121.94 5.19 53.65 121.40 8.44 53.47 121.65 9.45 53.27 122.34 7.12 52.84 122.04 6.88 51.61 121.16 2 0 23.42-999 ?-999 ?-999 ? O4 SO4 A 229 mLEU^A 166 8.42 54.24 120.56 7.52 54.30 120.13 10.19 55.89 121.05 11.38 55.81 121.34 9.60 54.92 120.04 9.28 55.61 118.70 3 0 23.11-999 ?-999 ?-999 ? O4 SO4 A 229 mTHR^A 167 9.35 56.76 121.61 8.42 56.71 121.24 10.41 57.00 123.86 11.39 57.51 124.40 9.75 57.69 122.67 8.58 58.59 123.13 2 0 26.89-999 ?-999 ?-999 ? O4 SO4 A 229 mMETA 168 9.86 55.85 124.26 9.04 55.60 123.75 11.83 54.59 125.07 12.66 54.54 125.98 10.42 55.04 125.35 9.59 53.80 125.59 2 0 27.60-999 ?-999 ?-999 ? O4 SO4 A 229 mLEU^A 169 12.09 54.24 123.81 11.31 54.29 123.18 14.33 54.97 123.01 15.48 54.75 122.64 13.42 53.82 123.40 13.34 52.81 122.27 3 0 25.89-999 ?-999 ?-999 ? O4 SO4 A 229 mGLY^A 170 13.83 56.20 123.10 12.89 56.24 123.43 14.73 57.52 121.21 15.66 58.14 120.71 14.62 57.37 122.72-999.99-999.99-999.99 1 0 27.66-999 ?-999 ?-999 ? O4 SO4 A 229 mLEU^A 171 13.76 56.96 120.50 13.07 56.48 121.05 12.70 58.06 118.59 11.90 58.55 119.37 13.72 57.04 119.05 13.44 55.67 118.44 3 0 24.55-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 172 12.75 58.39 117.31 13.55 58.04 116.83 11.41 58.63 115.28 12.29 58.06 114.63 11.71 59.19 116.67 12.13 60.66 116.60 2 0 24.08-999 ?-999 ?-999 ? O4 SO4 A 229 mALA^A 173 10.17 58.80 114.83 9.56 59.24 115.50 9.33 59.58 112.64 8.43 60.32 113.01 9.73 58.38 113.50 8.57 57.40 113.60 2 0 21.28-999 ?-999 ?-999 ? O4 SO4 A 229 mTHR^A 174 10.00 59.75 111.51 10.74 59.09 111.38 8.94 60.27 109.31 9.45 59.39 108.61 9.67 60.80 110.54 10.93 61.51 110.04 2 0 22.03-999 ?-999 ?-999 ? O4 SO4 A 229 mPRO^A 175 7.72 60.80 109.04 7.35 61.40 109.75 7.89 60.88 106.55 8.70 61.80 106.63 7.04 60.49 107.76 5.75 61.33 107.83 3 0 20.65-999 ?-999 ?-999 ? O4 SO4 A 229 mLEU^A 176 7.73 60.17 105.44 6.90 59.61 105.43 8.47 61.33 103.29 7.34 61.48 102.77 8.71 60.24 104.35 8.86 58.87 103.69 3 0 19.79-999 ?-999 ?-999 ? O4 SO4 A 229 mTHR^A 177 9.56 62.04 102.94 10.41 61.67 103.32 8.93 63.08 100.67 9.70 62.82 99.71 9.52 63.23 102.09 10.96 63.88 101.87 2 0 22.72-999 ?-999 ?-999 ? O4 SO4 A 229 mASP^A 178 7.60 63.23 100.54 7.07 62.91 101.33 6.92 62.90 98.13 5.88 62.79 97.46 7.00 63.82 99.33 7.84 65.02 98.85 2 0 23.32-999 ?-999 ?-999 ? O4 SO4 A 229 mASP^A 179 8.07 62.30 97.84 8.79 62.44 98.51 7.11 60.55 96.48 6.75 59.85 97.41 8.27 61.52 96.65 9.62 60.80 96.72 2 0 21.35-999 ?-999 ?-999 ? O2 SO4 A 229 mPRO^A 180 6.50 60.54 95.31 6.86 61.21 94.65 5.73 58.15 95.24 4.81 57.35 95.38 5.41 59.63 95.02 5.15 59.85 93.52 3 0 19.83-999 ?-999 ?-999 ? O2 SO4 A 229 mARG^A 181 7.01 57.78 95.21 7.67 58.54 95.15 7.06 55.76 96.58 6.80 54.57 96.64 7.37 56.36 95.25 8.85 56.10 94.96 2 0 16.53-999 ?-999 ?-999 ? O2 SO4 A 229 mPHE^A 182 7.11 56.55 97.64 7.31 57.51 97.45 5.48 55.47 99.12 5.29 54.42 99.74 6.89 55.99 98.97 7.24 56.98 100.09 3 0 15.59-999 ?-999 ?-999 ? O2 SO4 A 229 mLEU^A 183 4.50 56.16 98.50 4.82 56.98 98.02 2.89 54.53 97.63 1.99 53.74 97.86 3.10 55.71 98.55 2.06 56.81 98.16 3 0 15.84-999 ?-999 ?-999 ? O2 SO4 A 229 mGLN^A 184 3.69 54.47 96.56 4.29 55.26 96.44 3.99 52.02 96.38 3.53 50.95 95.99 3.66 53.31 95.65 4.60 53.50 94.49 2 0 13.92-999 ?-999 ?-999 ? O2 SO4 A 229 mALA^A 185 4.76 52.14 97.46 5.10 53.06 97.65 3.85 50.37 98.97 3.85 49.14 99.26 5.07 51.01 98.29 6.11 51.39 99.32 2 0 10.86-999 ?-999 ?-999 ? O2 SO4 A 229 mTHR^A 186 2.80 51.18 99.19 2.96 52.12 98.88 0.48 50.17 98.87 -0.56 49.69 99.31 1.54 50.72 99.84 0.90 51.81 100.70 2 0 11.67-999 ?-999 ?-999 ? O4 SO4 A 229 mGLU^A 187 0.77 50.22 97.58 1.69 50.58 97.41 0.12 48.39 96.00 1.24 48.08 95.58 -0.15 49.81 96.51 -0.16 50.82 95.33 2 0 12.26-999 ?-999 ?-999 ? O2 SO4 A 229 mALA^A 188 -0.90 47.52 96.08 -1.73 47.90 96.50 -1.00 46.16 94.10 -1.89 46.85 93.58 -0.83 46.17 95.60 -1.93 45.33 96.24 2 0 10.58-999 ?-999 ?-999 ? O2 SO4 A 229 mVAL^A 189 -0.17 45.39 93.40 0.58 44.98 93.91 -0.22 43.69 91.67 0.30 42.95 92.46 -0.38 45.18 91.98 0.58 46.02 91.10 3 0 11.70-999 ?-999 ?-999 ? O2 SO4 A 229 mVAL^A 190 -0.72 43.25 90.53 -1.21 43.94 90.00 0.26 41.93 88.82 -0.04 42.76 87.96 -0.55 41.85 90.11 -1.90 41.10 89.86 3 0 12.28-999 ?-999 ?-999 ? O2 SO4 A 229 mLEU^A 191 1.32 41.12 88.75 1.47 40.60 89.59 1.89 39.69 86.91 1.53 38.70 87.62 2.19 41.01 87.58 3.69 41.01 87.96 3 0 11.69-999 ?-999 ?-999 ? O4 SO4 A 231 mTHR^A 192 2.02 39.69 85.58 2.09 40.59 85.16 3.23 38.59 83.82 3.77 39.70 83.59 2.05 38.46 84.82 0.78 38.29 83.97 2 0 10.45-999 ?-999 ?-999 ? O4 SO4 A 231 mARG^A 193 3.61 37.47 83.22 3.23 36.63 83.62 3.95 38.42 80.97 2.75 38.47 80.76 4.52 37.52 82.07 4.87 36.13 81.54 2 0 7.57-999 ?-999 ?-999 ? O4 SO4 A 231 mVAL^A 194 4.84 39.15 80.28 5.80 38.93 80.47 3.63 39.57 78.18 2.76 40.25 77.63 4.42 40.15 79.34 5.60 41.08 78.87 3 0 7.78-999 ?-999 ?-999 ? O4 SO4 A 231 mASP^A 195 3.89 38.32 77.83 4.57 37.86 78.41 2.05 36.83 77.04 1.42 36.26 76.16 3.23 37.69 76.68 4.21 36.83 75.89 2 0 9.91-999 ?-999 ?-999 ? O4 SO4 A 231 mASP^A 196 1.77 36.72 78.33 2.31 37.31 78.93 -0.61 36.53 78.69 -1.20 36.95 79.67 0.74 35.81 78.81 1.09 35.34 80.24 2 0 11.88-999 ?-999 ?-999 ? O4 SO4 A 231 mTYR^A 197 -1.05 36.71 77.46 -0.41 36.38 76.76 -3.52 36.59 77.74 -4.45 37.25 78.18 -2.31 37.33 77.14 -2.48 37.46 75.62 3 0 14.90-999 ?-999 ?-999 ? O4 SO4 A 231 mPRO^A 198 -3.56 35.24 77.67 -2.84 34.80 77.13 -4.82 34.90 79.87 -5.95 35.13 80.28 -4.65 34.52 78.40 -4.27 33.03 78.28 3 0 17.40-999 ?-999 ?-999 ? O4 SO4 A 231 mMETA 199 -3.73 34.96 80.64 -2.87 34.72 80.19 -4.20 36.84 82.17 -5.07 37.19 82.95 -3.83 35.35 82.03 -2.53 35.05 82.77 2 0 16.16-999 ?-999 ?-999 ? O4 SO4 A 231 mGLN^A 200 -3.61 37.71 81.34 -2.96 37.31 80.69 -5.40 39.34 81.19 -6.07 40.06 81.94 -3.92 39.14 81.44 -3.13 39.92 80.40 2 0 15.79-999 ?-999 ?-999 ? O4 SO4 A 231 mGLN^A 201 -5.91 38.72 80.13 -5.26 38.11 79.68 -8.32 38.30 80.61 -9.44 38.74 80.68 -7.29 38.94 79.68 -7.52 38.38 78.26 2 0 18.65-999 ?-999 ?-999 ? O1 SO4 A 230 mLEU^A 202 -7.94 37.22 81.26 -7.02 36.91 81.02 -8.95 37.44 83.45 -10.07 37.63 83.93 -8.77 36.55 82.22 -8.18 35.17 82.59 3 0 16.11-999 ?-999 ?-999 ? O1 SO4 A 230 mLEU^A 203 -7.84 37.99 83.95 -7.00 37.67 83.51 -8.71 40.21 84.74 -9.48 40.67 85.57 -7.86 38.97 85.05 -6.43 39.43 85.36 3 0 13.92-999 ?-999 ?-999 ? O1 SO4 A 230 mARG^A 204 -8.55 40.75 83.55 -7.81 40.35 83.00 -10.87 41.43 83.05 -11.70 42.21 83.48 -9.39 41.84 83.09 -8.87 42.45 81.77 2 0 14.67-999 ?-999 ?-999 ? O1 SO4 A 230 mALA^A 205 -11.18 40.21 82.63 -10.38 39.66 82.37 -13.20 39.56 83.92 -14.27 40.10 84.16 -12.55 39.72 82.54 -12.60 38.42 81.81 2 0 13.84-999 ?-999 ?-999 ? O1 SO4 A 230 mVAL^A 206 -12.52 38.84 84.81 -11.58 38.61 84.54 -13.08 39.51 87.14 -14.02 39.55 87.93 -13.08 38.44 86.06 -12.43 37.13 86.60 3 0 10.50-999 ?-999 ?-999 ? O1 SO4 A 230 mVAL^A 207 -12.05 40.36 87.19 -11.42 40.31 86.42 -12.78 42.57 88.19 -12.79 43.19 87.15 -11.90 41.28 88.33 -10.40 41.64 88.59 3 0 8.86-999 ?-999 ?-999 ? O1 SO4 A 230 mASP^A 208 -13.52 42.91 89.24 -13.56 42.20 89.94 -13.40 44.97 90.43 -13.38 44.53 91.58 -14.21 44.22 89.36 -15.69 43.98 89.75 2 0 7.86-999 ?-999 ?-999 ? O1 SO4 A 230 mLYS^A 209 -12.62 45.98 90.02 -12.75 46.25 89.07 -12.32 47.10 92.25 -11.90 46.73 93.34 -11.65 46.61 90.96 -10.84 47.78 90.30 2 0 -9.33-999 ?-999 ?-999 ? O1 SO4 A 230s mHIS^A 210 -13.39 47.90 92.12 -13.62 48.11 91.17 -14.70 47.34 94.25 -14.62 47.47 95.49 -14.13 48.40 93.30 -15.23 49.34 92.85 3 0 8.78-999 ?-999 ?-999 ? O1 SO4 A 230 mALA^A 211 -15.27 46.29 93.66 -15.35 46.41 92.67 -14.56 44.42 95.17 -14.66 44.10 96.38 -15.73 45.10 94.41 -16.41 44.09 93.44 2 0 5.01-999 ?-999 ?-999 ? O1 SO4 A 230 mLEU^A 212 -13.46 44.20 94.48 -13.50 44.42 93.50 -11.91 44.56 96.36 -11.73 44.09 97.51 -12.29 43.67 95.18 -11.13 43.43 94.20 3 0 5.51-999 ?-999 ?-999 ? O1 SO4 A 230 mLEU^A 213 -11.84 45.86 96.11 -12.03 46.12 95.16 -12.52 46.78 98.32 -12.12 46.89 99.48 -11.51 46.78 97.15 -11.38 48.22 96.57 3 0 8.35-999 ?-999 ?-999 ? O1 SO4 A 230 mALA^A 214 -13.83 46.71 98.02 -14.05 46.60 97.05 -14.73 45.55 99.94 -14.84 45.63 101.15 -14.84 46.79 99.08 -16.31 46.97 98.48 2 0 7.38-999 ?-999 ?-999 ? O3 SO4 A 230 mHIS^A 215 -14.54 44.40 99.32 -14.57 44.48 98.33 -13.06 43.23 100.94 -13.11 42.84 102.13 -14.30 43.15 100.06 -14.17 42.01 99.06 3 0 -4.71-999 ?-999 ?-999 ? O3 SO4 A 230s mGLN^A 216 -11.95 43.75 100.40 -11.98 43.92 99.41 -11.18 44.85 102.48 -10.80 44.49 103.59 -10.80 44.02 101.25 -9.65 44.69 100.49 2 0 8.11-999 ?-999 ?-999 ? O3 SO4 A 230 mGLN^A 217 -11.90 45.95 102.31 -12.18 46.14 101.38 -13.22 46.15 104.49 -13.14 46.43 105.68 -12.22 46.77 103.50 -12.60 48.21 103.14 2 0 10.02-999 ?-999 ?-999 ? O3 SO4 A 230 mARG^A 218 -14.12 45.30 104.01 -14.15 45.23 103.01 -14.20 43.50 105.72 -14.56 43.17 106.85 -14.99 44.55 104.91 -16.09 43.84 104.14 2 0 -8.56-999 ?-999 ?-999 ? O3 SO4 A 230s mVAL^A 219 -13.13 42.96 105.14 -12.99 43.21 104.18 -11.43 42.89 106.91 -11.24 42.44 108.03 -12.24 42.08 105.88 -11.35 41.22 104.94 3 0 9.40-999 ?-999 ?-999 ? O3 SO4 A 230 mVAL^A 220 -10.94 44.06 106.53 -11.20 44.33 105.61 -10.88 45.45 108.59 -10.35 45.62 109.68 -10.10 44.88 107.43 -9.39 46.04 106.65 3 0 12.66-999 ?-999 ?-999 ? O3 SO4 A 230 mSER^A 221 -12.15 45.76 108.37 -12.46 45.62 107.43 -13.51 45.16 110.37 -14.07 45.46 111.41 -12.98 46.27 109.45 -14.13 47.14 108.90 2 0 13.68-999 ?-999 ?-999 ? O3 SO4 A 230 mGLY^A 222 -13.31 43.90 110.03 -12.80 43.77 109.18 -15.27 42.46 110.63 -15.82 41.60 111.31 -13.80 42.81 110.86-999.99-999.99-999.99 1 0 13.51-999 ?-999 ?-999 ? O3 SO4 A 230 mGLU^A 223 -15.90 43.10 109.65 -15.36 43.80 109.18 -17.40 41.46 108.59 -18.47 40.83 108.59 -17.29 42.81 109.32 -17.91 43.93 108.47 2 0 11.65-999 ?-999 ?-999 ? O3 SO4 A 230 mGLN^A 224 -16.29 41.03 107.98 -15.49 41.62 108.10 -14.94 39.05 107.47 -13.88 39.67 107.65 -16.26 39.80 107.21 -16.45 40.18 105.73 2 0 9.16-999 ?-999 ?-999 ? O3 SO4 A 230 mGLU^A 225 -15.01 37.72 107.56 -15.94 37.34 107.51 -13.21 36.60 106.31 -13.98 36.45 105.32 -13.79 36.91 107.70 -14.04 35.62 108.49 2 0 10.54-999 ?-999 ?-999 ? O3 SO4 A 230 mPRO^A 226 -11.87 36.49 106.22 -11.38 36.57 107.09 -11.29 34.82 104.58 -11.44 33.96 105.43 -11.17 36.26 104.97 -9.71 36.54 105.31 3 0 9.67-999 ?-999 ?-999 ? O3 SO4 A 230 mSER^A 227 -11.21 34.56 103.29 -11.16 35.37 102.70 -10.17 33.21 101.65 -10.39 33.79 100.60 -11.19 33.23 102.79 -12.60 32.87 102.32 2 0 9.93-999 ?-999 ?-999 ? O3 SO4 A 230 mTYR^A 228 -9.02 32.59 101.89 -8.95 32.18 102.80 -7.14 31.26 101.06 -6.12 30.98 100.40 -7.97 32.54 100.85 -7.09 33.79 100.93 3 0 11.88-999 ?-999 ?-999 ? O3 SO4 A 230 mILE^B 12 22.65 22.98 88.98 23.54 22.99 88.53 20.61 24.28 89.43 21.16 25.33 89.78 21.31 22.97 89.66 21.41 22.74 91.20 3 0 18.87-999 ?-999 ?-999 ? O3 SO4 A 231 mASN^B 13 19.41 24.23 88.87 19.06 23.30 88.70 18.36 26.29 89.77 19.09 27.25 90.03 18.66 25.43 88.54 17.39 25.10 87.74 2 0 15.42-999 ?-999 ?-999 ? O3 SO4 A 231 mASN^B 14 17.31 25.93 90.53 16.90 25.06 90.27 15.70 26.01 92.43 14.61 25.81 91.88 16.80 26.76 91.65 16.26 28.09 91.11 2 0 15.61-999 ?-999 ?-999 ? O3 SO4 A 231 mVAL^B 15 15.97 25.65 93.69 16.82 26.04 94.05 13.86 25.40 95.20 14.03 26.15 96.18 15.07 24.75 94.45 15.88 23.72 95.34 3 0 17.21-999 ?-999 ?-999 ? O3 SO4 A 229 mVAL^B 16 12.66 25.10 94.71 12.68 24.53 93.89 10.61 24.44 95.91 10.14 23.58 95.17 11.43 25.59 95.34 10.57 26.47 94.37 3 0 14.77-999 ?-999 ?-999 ? O3 SO4 A 229 mCYH^B 17 10.43 24.45 97.23 10.84 25.25 97.67 8.34 23.90 98.48 8.23 24.95 99.09 9.71 23.41 97.97 10.54 22.93 99.14 2 0 13.21-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 18 7.30 23.10 98.20 7.55 22.29 97.68 5.68 22.71 99.96 5.95 21.53 100.15 5.95 23.37 98.61 4.96 22.83 97.55 2 0 9.80-999 ?-999 ?-999 ? O4 SO4 B 229 mMETB 19 5.16 23.49 100.91 5.09 24.46 100.68 3.53 23.65 102.74 3.18 24.71 102.25 4.74 22.92 102.18 5.88 22.89 103.19 2 0 7.06-999 ?-999 ?-999 ? O1 SO4 B 229 mPRO^B 20 2.90 23.08 103.78 3.24 22.18 104.05 2.18 25.15 104.92 3.38 25.47 105.03 1.79 23.76 104.44 1.50 22.87 105.65 3 0 3.99-999 ?-999 ?-999 ? O4 SO4 B 229 mLEU^B 21 1.18 25.98 105.19 0.29 25.70 104.84 2.02 26.82 107.28 1.58 25.86 107.93 1.39 27.19 105.94 0.06 27.93 106.11 3 0 6.04-999 ?-999 ?-999 ? O4 SO4 B 229 mPRO^B 22 3.09 27.53 107.68 3.22 28.38 107.17 3.38 27.33 110.16 3.95 28.07 110.99 3.98 27.08 108.77 5.21 27.96 108.57 3 0 8.78-999 ?-999 ?-999 ? O4 SO4 B 229 mTYR^B 23 2.25 26.69 110.42 2.01 25.96 109.77 1.58 26.21 112.82 0.86 26.45 113.77 1.44 27.06 111.56 -0.03 27.21 111.15 3 0 8.88-999 ?-999 ?-999 ? O3 SO4 B 229 mTHR^B 24 2.47 25.22 112.83 2.84 24.99 111.93 4.39 24.67 114.29 5.13 24.92 113.32 2.86 24.55 114.08 2.39 23.07 114.13 2 0 10.10-999 ?-999 ?-999 ? O3 SO4 B 229 mARG^B 25 4.87 24.57 115.54 4.16 24.49 116.24 6.95 23.41 115.08 8.05 23.54 114.55 6.31 24.58 115.81 6.62 24.47 117.30 2 0 13.47-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 26 6.27 22.27 115.05 5.43 22.26 115.60 7.00 21.49 112.81 8.07 21.15 112.27 6.75 21.14 114.27 5.80 19.95 114.36 3 0 12.28-999 ?-999 ?-999 ? O3 SO4 B 229 mTYR^B 27 6.02 22.14 112.16 5.18 22.26 112.68 7.39 23.63 110.71 8.27 23.50 109.88 6.24 22.62 110.78 4.99 23.24 110.18 3 0 9.98-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 28 7.41 24.61 111.59 6.63 24.61 112.22 9.91 24.99 111.76 10.88 25.56 111.27 8.50 25.60 111.63 8.29 26.59 112.78 2 0 13.06-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 29 10.02 23.85 112.44 9.14 23.47 112.74 11.68 22.20 111.66 12.85 22.00 111.35 11.30 23.21 112.72-999.99-999.99-999.99 1 0 15.41-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 30 10.67 21.53 111.11 9.81 21.57 111.62 11.30 21.79 108.79 12.28 21.54 108.10 10.84 20.81 109.88 9.54 20.11 109.48 3 0 13.40-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 31 10.62 22.91 108.65 9.90 23.08 109.32 12.40 24.35 107.70 13.14 24.43 106.72 10.97 23.81 107.56 9.99 24.95 107.47 2 0 13.25-999 ?-999 ?-999 ? O1 SO4 B 229 mSER^B 32 12.75 24.75 108.92 12.11 24.55 109.65 15.16 24.45 109.08 16.26 24.77 108.62 14.02 25.45 109.10 14.06 26.36 110.34 2 0 16.82-999 ?-999 ?-999 ? O3 SO4 A 229 mGLY^B 33 14.83 23.24 109.53 13.89 23.19 109.87 16.13 21.67 108.14 17.32 21.45 107.87 15.72 22.10 109.54-999.99-999.99-999.99 1 0 17.96-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 34 15.14 21.56 107.26 14.23 21.79 107.60 16.14 22.20 105.11 17.02 21.90 104.32 15.41 21.13 105.91 14.13 20.68 105.21 3 0 16.88-999 ?-999 ?-999 ? O1 SO4 B 229 mLYS^B 35 15.79 23.47 105.31 15.06 23.62 105.97 17.99 24.53 104.90 18.82 24.70 104.01 16.47 24.53 104.57 15.82 25.90 104.79 2 0 17.19-999 ?-999 ?-999 ? O3 SO4 A 229 mALA^B 36 18.32 24.30 106.17 17.52 24.16 106.77 20.55 23.10 106.02 21.78 23.12 106.11 19.71 24.24 106.64 19.77 24.19 108.16 2 0 19.81-999 ?-999 ?-999 ? O1 SO4 A 229 mGLN^B 37 19.89 22.13 105.41 18.90 22.18 105.53 21.03 21.60 103.27 21.93 21.02 102.67 20.54 21.08 104.62 19.59 19.92 104.38 2 0 21.93-999 ?-999 ?-999 ? O1 SO4 B 229 mPHE^B 38 20.43 22.68 102.79 19.76 23.08 103.42 21.64 24.43 101.54 21.91 25.08 100.53 20.73 23.21 101.47 19.43 23.50 100.70 3 0 20.43-999 ?-999 ?-999 ? O1 SO4 A 229 mASP^B 39 22.10 24.73 102.75 21.67 24.20 103.48 24.12 25.85 101.83 24.85 24.90 101.54 23.12 25.73 103.01 23.84 25.31 104.29 2 0 20.12-999 ?-999 ?-999 ? O1 SO4 A 229 mGLY^B 40 24.14 27.00 101.15 23.57 27.71 101.56 24.16 27.09 98.61 24.71 27.35 97.53 24.94 27.17 99.93-999.99-999.99-999.99 1 0 20.45-999 ?-999 ?-999 ? O1 SO4 A 229 mILE^B 41 22.88 26.73 98.70 22.59 26.59 99.65 20.75 27.45 97.72 20.11 27.41 98.79 21.99 26.57 97.54 21.53 25.07 97.36 3 0 18.96-999 ?-999 ?-999 ? O1 SO4 A 229 mPRO^B 42 20.44 28.30 96.71 21.13 28.33 95.98 17.98 28.18 96.79 17.55 27.53 95.81 19.21 29.09 96.67 19.28 29.76 95.30 3 0 15.52-999 ?-999 ?-999 ? O1 SO4 A 229 mPHE^B 43 17.45 28.13 98.01 17.82 28.79 98.66 15.25 27.97 98.90 15.45 28.92 99.67 16.42 27.17 98.35 16.95 26.13 99.36 3 0 14.92-999 ?-999 ?-999 ? O3 SO4 A 229 mTYR^B 44 14.03 27.63 98.48 14.00 26.80 97.93 11.56 27.71 99.19 11.29 26.65 98.61 12.84 28.48 98.86 12.52 29.53 97.79 3 0 11.75-999 ?-999 ?-999 ? O3 SO4 A 229 mTYR^B 45 10.81 28.23 100.15 11.21 29.00 100.63 8.35 28.43 99.76 8.32 29.66 99.79 9.49 27.67 100.43 9.25 27.56 101.94 3 0 11.11-999 ?-999 ?-999 ? O3 SO4 A 229 mALA^B 46 7.43 27.67 99.16 7.74 26.73 99.02 5.06 27.51 99.67 4.85 26.29 99.60 6.12 28.16 98.75 5.87 27.81 97.34 2 0 10.64-999 ?-999 ?-999 ? O3 SO4 A 229 mHIS^B 47 4.42 28.28 100.54 4.68 29.24 100.50 2.02 27.78 100.84 1.57 28.87 100.49 3.40 27.70 101.45 3.41 28.41 102.80 3 0 8.04-999 ?-999 ?-999 ? O4 SO4 B 229 mMETB 48 1.38 26.62 100.67 1.91 25.84 101.00 -0.74 25.55 100.91 -0.23 24.49 101.29 0.05 26.48 100.05 0.06 25.79 98.69 2 0 6.20-999 ?-999 ?-999 ? O4 SO4 B 229 mARG^B 49 -1.99 25.93 101.15 -2.21 26.80 100.71 -3.60 24.07 101.12 -4.23 24.32 100.07 -2.96 25.19 101.94 -4.02 26.17 102.47 2 0 -3.74-999 ?-999 ?-999 ? O4 SO4 B 229s mGLY^B 50 -3.45 22.83 101.62 -2.99 22.80 102.51 -2.82 20.75 100.36 -2.10 21.13 99.43 -3.93 21.64 100.92-999.99-999.99-999.99 1 0 -3.38-999 ?-999 ?-999 ? O2 SO4 B 229s mALA^B 51 -2.69 19.56 100.92 -3.26 19.44 101.74 -2.05 18.21 98.90 -1.11 18.11 98.13 -1.79 18.53 100.38 -1.87 17.27 101.22 2 0 -4.35-999 ?-999 ?-999 ? O1 SO4 B 229s mASP^B 52 -3.32 18.07 98.51 -3.98 18.22 99.25 -3.12 18.73 96.10 -2.52 18.33 95.10 -3.68 17.74 97.13 -5.20 17.74 96.96 2 0 7.67-999 ?-999 ?-999 ? O2 SO4 B 229 mILE^B 53 -3.34 20.01 96.32 -3.81 20.22 97.18 -1.39 21.11 95.36 -0.79 21.36 94.32 -2.90 21.02 95.36 -3.64 22.41 95.56 3 0 8.85-999 ?-999 ?-999 ? O2 SO4 B 229 mARG^B 54 -0.77 20.88 96.51 -1.37 20.75 97.30 1.22 19.71 95.66 2.08 19.96 94.83 0.69 20.81 96.56 1.21 20.64 97.99 2 0 -8.12-999 ?-999 ?-999 ? O1 SO4 B 229s mVAL^B 55 0.68 18.50 95.78 -0.05 18.42 96.46 0.84 17.64 93.44 1.72 17.46 92.59 1.17 17.40 94.93 0.74 15.97 95.44 3 0 10.17-999 ?-999 ?-999 ? O1 SO4 B 229 mGLU^B 56 -0.38 18.09 93.15 -0.98 18.21 93.94 0.09 19.43 91.11 0.44 19.33 89.92 -0.79 18.37 91.77 -2.25 18.80 91.70 2 0 12.76-999 ?-999 ?-999 ? O1 SO4 B 229 mCYH^B 57 0.45 20.46 91.87 0.01 20.49 92.76 2.80 20.83 91.15 3.42 21.17 90.16 1.42 21.45 91.40 1.49 22.65 92.37 2 0 13.34-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 58 3.26 19.94 92.03 2.68 19.83 92.83 4.48 18.39 90.53 5.45 18.39 89.76 4.52 19.20 91.82 4.82 18.28 93.01 3 0 13.91-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 59 3.34 17.75 90.28 2.64 17.87 90.98 3.07 17.79 87.83 3.57 17.38 86.79 3.15 16.95 89.08 1.92 16.04 89.18 3 0 16.29-999 ?-999 ?-999 ? O1 SO4 B 229 mASN^B 60 2.44 18.96 87.95 2.09 19.16 88.87 3.54 20.63 86.53 3.58 21.40 85.57 2.26 19.87 86.83 1.10 20.85 87.08 2 0 17.93-999 ?-999 ?-999 ? O1 SO4 B 229 mGLY^B 61 4.58 20.43 87.33 4.40 19.80 88.08 6.08 22.36 87.90 7.17 22.94 87.90 5.86 21.10 87.10-999.99-999.99-999.99 1 0 18.77-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 62 5.05 22.79 88.61 4.24 22.20 88.55 6.24 24.03 90.44 6.87 25.07 90.62 5.10 24.02 89.40 3.72 24.35 90.03 3 0 16.57-999 ?-999 ?-999 ? O4 SO4 B 229 mTYR^B 63 6.52 22.92 91.12 5.92 22.14 90.92 8.63 21.72 91.93 8.31 20.71 91.29 7.66 22.90 92.08 7.20 22.97 93.54 3 0 15.51-999 ?-999 ?-999 ? O1 SO4 B 229 mASP^B 64 9.80 21.86 92.55 9.90 22.75 93.01 10.61 19.73 93.61 11.02 18.60 93.41 10.85 20.83 92.56 12.23 21.46 92.76 2 0 17.02-999 ?-999 ?-999 ? O1 SO4 B 229 mMETB 65 9.93 20.07 94.71 9.78 21.05 94.80 8.32 19.63 96.53 8.06 20.84 96.54 9.47 19.08 95.68 10.61 18.57 96.56 2 0 13.95-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 66 7.64 18.71 97.21 7.98 17.78 97.07 6.61 18.21 99.41 6.96 17.01 99.42 6.50 19.00 98.08 5.18 18.69 97.37 2 0 10.15-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 67 6.33 18.90 100.51 6.17 19.88 100.34 4.81 18.00 102.18 3.94 18.88 102.14 6.27 18.32 101.83 6.88 19.27 102.91 3 0 8.26-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 68 4.56 16.73 102.53 5.37 16.15 102.45 3.48 15.06 103.95 4.63 14.76 104.28 3.25 16.22 102.98 2.36 15.72 101.81 3 0 6.24-999 ?-999 ?-999 ? O1 SO4 B 229 mSER^B 69 2.40 14.42 104.40 1.54 14.77 104.03 2.57 12.00 104.57 2.08 11.94 103.44 2.50 13.30 105.34 1.30 13.27 106.31 2 0 7.94-999 ?-999 ?-999 ? O1 SO4 B 229 mARG^B 70 3.18 10.96 105.16 3.58 11.16 106.05 1.80 9.21 104.18 1.53 8.66 103.13 3.22 9.65 104.49 3.97 8.57 105.32 2 0 11.47-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 71 0.89 9.47 105.11 1.24 9.91 105.93 -1.09 9.86 103.69 -1.78 9.25 102.86 -0.51 9.14 104.91 -1.32 9.46 106.16 3 0 11.07-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 72 -0.82 11.16 103.57 -0.26 11.55 104.31 -0.68 11.40 101.16 -1.37 11.21 100.15 -1.32 11.92 102.44 -1.03 13.40 102.60 2 0 8.47-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 73 0.63 11.13 101.22 1.04 11.25 102.13 0.82 9.42 99.49 0.90 9.16 98.29 1.39 10.71 100.04 2.87 10.55 100.37 2 0 10.77-999 ?-999 ?-999 ? O1 SO4 B 229 mGLU^B 74 0.21 8.62 100.36 0.18 8.99 101.30 -1.48 7.44 98.95 -1.74 6.49 98.22 -0.36 7.34 99.98 -0.84 6.55 101.21 2 0 13.60-999 ?-999 ?-999 ? O1 SO4 B 229 mSER^B 75 -2.13 8.60 98.88 -1.78 9.31 99.49 -2.84 8.88 96.49 -3.66 8.63 95.60 -3.25 8.79 97.97 -4.06 10.04 98.35 2 0 13.19-999 ?-999 ?-999 ? O1 SO4 B 229 mTYR^B 76 -1.58 9.20 96.25 -1.00 9.24 97.06 -0.04 8.48 94.39 0.49 8.60 93.28 -1.10 9.48 94.89 -0.58 10.91 94.80 3 0 14.30-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 77 0.26 7.48 95.21 -0.22 7.50 96.09 0.59 5.44 93.84 1.27 4.54 93.32 1.22 6.45 94.82 1.82 5.77 96.06 3 0 16.92-999 ?-999 ?-999 ? O1 SO4 B 229 mSER^B 78 -0.70 5.62 93.58 -1.12 6.35 94.12 -1.07 5.24 91.19 -1.00 4.41 90.28 -1.44 4.82 92.61 -2.95 5.00 92.84 2 0 19.34-999 ?-999 ?-999 ? O1 SO4 B 229 mGLN^B 79 -0.83 6.54 91.00 -0.94 7.10 91.82 1.08 7.06 89.45 1.53 6.73 88.35 -0.45 7.07 89.68 -1.10 8.45 89.40 2 0 19.71-999 ?-999 ?-999 ? O1 SO4 B 229 mASN^B 80 1.85 7.41 90.49 1.33 7.72 91.29 3.99 8.09 89.31 4.74 7.52 88.46 3.32 7.33 90.46 3.85 5.87 90.55 2 0 19.51-999 ?-999 ?-999 ? O1 SO4 B 229 mASN^B 81 3.69 9.38 89.28 2.82 9.63 89.68 5.41 10.85 89.87 6.35 11.63 89.70 4.59 10.33 88.69 3.82 11.45 87.98 2 0 19.46-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 82 5.06 10.37 91.06 4.31 9.70 91.05 6.56 9.78 93.00 6.32 8.57 92.93 5.73 10.81 92.28 4.79 11.53 93.25 3 0 16.87-999 ?-999 ?-999 ? O1 SO4 B 229 mCYH^B 83 7.54 10.32 93.71 7.53 11.32 93.72 8.72 10.15 95.82 8.94 11.36 95.99 8.55 9.56 94.41 9.86 9.60 93.60 2 0 17.62-999 ?-999 ?-999 ? O1 SO4 B 229 mILE^B 84 8.58 9.30 96.82 8.12 8.45 96.57 10.56 9.59 98.20 11.19 8.53 98.20 9.03 9.59 98.18 8.48 8.57 99.19 3 0 16.08-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 85 11.14 10.78 98.20 10.49 11.54 98.26 13.22 10.97 99.51 14.33 10.47 99.71 12.59 10.97 98.13 12.88 12.27 97.45 2 0 17.85-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 86 12.49 11.55 100.46 11.63 11.92 100.13 11.75 11.26 102.72 10.65 11.80 102.58 12.91 11.64 101.85 13.29 13.07 102.21 3 0 16.82-999 ?-999 ?-999 ? O1 SO4 B 229 mGLU^B 87 12.02 10.33 103.63 12.89 9.86 103.49 11.79 10.41 106.01 12.94 10.05 106.25 11.11 10.03 104.71 10.73 8.57 104.71 2 0 16.08-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 88 11.10 11.19 106.83 10.14 11.34 106.60 11.43 11.00 109.26 11.99 11.30 110.30 11.78 11.73 107.98 11.55 13.24 108.09 3 0 16.03-999 ?-999 ?-999 ? O1 SO4 B 229 mGLY^B 89 10.50 10.05 109.17 10.07 9.97 108.27 9.15 9.84 111.28 8.85 11.04 111.16 10.15 9.21 110.31-999.99-999.99-999.99 1 0 16.96-999 ?-999 ?-999 ? O1 SO4 B 229 mPRO^B 90 8.66 9.05 112.25 9.13 8.17 112.33 7.64 10.80 113.78 8.72 11.25 114.17 7.55 9.42 113.13 7.56 8.32 114.20 3 0 16.47-999 ?-999 ?-999 ? O1 SO4 B 229 mHIS^B 91 6.47 11.43 113.90 5.73 10.98 113.41 7.21 13.75 114.22 7.71 14.53 115.03 6.28 12.66 114.68 6.43 12.43 116.19 3 0 14.85-999 ?-999 ?-999 ? O1 SO4 B 229 mTHR^B 92 7.46 13.77 112.91 7.10 12.99 112.41 7.24 15.79 111.54 7.66 16.85 111.12 8.19 14.86 112.29 9.26 14.35 111.29 2 0 13.49-999 ?-999 ?-999 ? O1 SO4 B 229 mTYR^B 93 5.99 15.35 111.37 5.84 14.44 111.75 3.94 16.64 111.72 3.56 17.80 111.68 4.93 16.12 110.71 4.18 15.27 109.70 3 0 -9.80-999 ?-999 ?-999 ? O1 SO4 B 229s mVAL^B 94 3.52 15.75 112.61 3.89 14.84 112.46 2.88 15.05 114.84 3.48 14.00 114.61 2.61 16.06 113.71 1.10 16.06 113.29 3 0 10.40-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 95 2.43 15.38 116.06 1.95 16.25 116.11 1.67 13.36 117.34 0.77 13.20 116.51 2.66 14.51 117.22-999.99-999.99-999.99 1 0 13.84-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 96 1.86 12.56 118.38 2.70 12.75 118.88 -0.51 12.03 118.99 -0.72 13.14 119.49 0.93 11.51 118.74 1.43 10.80 119.99 2 0 16.16-999 ?-999 ?-999 ? O3 SO4 B 229 mHIS^B 97 -1.47 11.19 118.64 -1.14 10.36 118.19 -3.45 10.37 119.81 -2.99 9.23 119.83 -2.87 11.45 118.90 -3.67 11.55 117.58 3 0 15.95-999 ?-999 ?-999 ? O3 SO4 B 229 mGLN^B 98 -4.48 10.76 120.56 -4.75 11.71 120.41 -6.64 9.88 121.30 -7.20 10.87 120.81 -5.14 9.88 121.51 -4.84 10.35 122.94 2 0 19.16-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 99 -7.29 8.79 121.68 -6.71 8.00 121.88 -9.10 9.06 123.23 -8.67 8.33 124.13 -8.75 8.78 121.78 -9.38 7.45 121.36 3 0 20.81-999 ?-999 ?-999 ? O3 SO4 B 229 mILE^B 100 -9.83 10.15 123.49 -10.02 10.75 122.71 -11.80 10.19 124.93 -12.57 10.76 124.15 -10.29 10.38 124.84 -9.73 11.68 125.53 3 0 22.85-999 ?-999 ?-999 ? O3 SO4 B 229 mCYH^B 101 -12.21 9.33 125.86 -11.47 8.93 126.40 -13.80 8.56 127.47 -12.86 8.06 128.08 -13.61 9.02 126.06 -14.06 7.92 125.10 2 0 25.74-999 ?-999 ?-999 ? O3 SO4 B 229 mARG^B 102 -15.02 8.72 127.98 -15.67 9.14 127.35 -14.90 6.89 129.70 -15.06 5.96 128.91 -15.38 8.30 129.35 -16.89 8.41 129.58 2 0 29.39-999 ?-999 ?-999 ? O3 SO4 B 229 mLYS^B 103 -14.31 6.76 130.89 -14.28 7.62 131.41 -14.63 4.26 131.06 -15.80 4.18 131.46 -13.76 5.50 131.39 -13.50 5.59 132.90 2 0 31.68-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 104 -14.05 3.33 130.31 -13.12 3.59 130.01 -15.73 2.16 128.85 -16.34 1.16 128.46 -14.69 2.06 129.94-999.99-999.99-999.99 1 0 32.77-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 105 -15.93 3.37 128.32 -15.27 4.06 128.62 -16.67 3.55 125.90 -17.55 3.68 125.03 -17.04 3.64 127.39 -17.68 4.99 127.72 2 0 31.05-999 ?-999 ?-999 ? O3 SO4 B 229 mSER^B 106 -15.39 3.31 125.62 -14.81 3.23 126.43 -15.74 2.26 123.39 -15.94 2.50 122.18 -14.89 3.19 124.25 -13.43 2.73 124.25 2 0 28.27-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 107 -16.26 1.20 124.02 -16.00 1.14 124.98 -18.35 0.85 122.71 -18.65 0.55 121.56 -17.13 0.24 123.37-999.99-999.99-999.99 1 0 30.72-999 ?-999 ?-999 ? O3 SO4 B 229 mASN^B 108 -19.07 1.72 123.44 -18.68 1.93 124.34 -20.31 3.79 122.58 -21.21 4.53 122.99 -20.32 2.28 122.91 -21.52 1.86 123.78 2 0 30.83-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 109 -19.30 4.20 121.82 -18.68 3.47 121.55 -20.03 5.91 120.23 -19.91 5.28 119.19 -19.13 5.61 121.42 -17.65 5.97 121.08 3 0 27.34-999 ?-999 ?-999 ? O3 SO4 B 229 mLYS^B 110 -20.92 6.89 120.40 -20.86 7.34 121.29 -21.73 8.67 118.83 -22.01 8.94 117.66 -21.89 7.24 119.36 -23.32 7.02 119.87 2 0 27.21-999 ?-999 ?-999 ? O3 SO4 B 229 mARG^B 111 -21.28 9.57 119.71 -21.06 9.17 120.60 -19.65 11.39 119.58 -19.06 11.18 120.65 -21.12 11.00 119.42 -21.96 11.83 120.40 2 0 24.94-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 112 -19.04 11.95 118.54 -19.61 12.04 117.72 -17.53 13.90 118.41 -18.05 14.42 117.43 -17.66 12.40 118.63 -16.70 11.59 117.68 3 0 21.42-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 113 -16.86 14.59 119.32 -16.63 14.07 120.14 -15.44 16.14 118.02 -14.46 15.41 117.99 -16.50 16.00 119.11-999.99-999.99-999.99 1 0 19.67-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 114 -15.67 17.06 117.08 -16.56 17.50 117.14 -14.70 18.86 115.80 -15.75 19.43 115.48 -14.67 17.37 116.07 -14.91 16.58 114.77 3 0 16.07-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 115 -13.53 19.49 115.92 -12.79 18.91 116.26 -13.30 21.03 114.06 -12.35 20.56 113.43 -13.37 20.89 115.58 -12.10 21.41 116.25 2 0 14.31-999 ?-999 ?-999 ? O3 SO4 B 229 mSER^B 116 -14.31 21.68 113.48 -15.02 21.99 114.11 -13.18 22.74 111.50 -12.82 22.59 110.34 -14.36 21.91 112.03 -15.70 22.50 111.55 2 0 13.18-999 ?-999 ?-999 ? O3 SO4 B 229 mARG^B 117 -12.56 23.55 112.37 -12.98 23.58 113.28 -10.03 23.55 111.97 -8.98 24.17 111.78 -11.37 24.33 111.99 -11.16 25.56 112.90 2 0 11.01-999 ?-999 ?-999 ? O3 SO4 B 229 mSER^B 118 -10.07 22.23 112.19 -10.99 21.86 112.29 -8.73 20.28 111.28 -9.45 19.27 111.38 -8.83 21.42 112.28 -8.63 20.85 113.68 2 0 8.73-999 ?-999 ?-999 ? O3 SO4 B 229 mALA^B 119 -7.82 20.44 110.33 -7.27 21.27 110.42 -6.99 18.19 109.80 -7.40 17.08 109.42 -7.63 19.47 109.27 -6.79 20.07 108.14 2 0 6.16-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 120 -5.99 18.38 110.65 -5.75 19.34 110.77 -6.33 16.42 112.06 -6.43 15.23 111.77 -5.30 17.31 111.36 -4.32 17.92 112.37 2 0 6.97-999 ?-999 ?-999 ? O3 SO4 B 229 mGLN^B 121 -7.11 17.03 112.95 -6.95 18.02 112.99 -9.12 15.60 112.94 -9.52 14.50 113.29 -8.10 16.32 113.79 -8.80 17.24 114.81 2 0 10.55-999 ?-999 ?-999 ? O3 SO4 B 229 mLYS^B 122 -9.53 16.21 111.83 -9.17 17.14 111.71 -9.84 14.27 110.26 -10.53 13.26 110.15 -10.43 15.56 110.86 -10.88 16.52 109.76 2 0 10.73-999 ?-999 ?-999 ? O3 SO4 B 229 mILE^B 123 -8.56 14.32 109.88 -8.13 15.21 110.03 -7.78 11.98 110.28 -8.03 10.84 109.90 -7.85 13.17 109.30 -6.42 13.58 108.82 3 0 10.07-999 ?-999 ?-999 ? O2 SO4 B 229 mMETB 124 -7.43 12.27 111.54 -7.24 13.23 111.70 -8.72 10.66 112.94 -8.85 9.46 113.14 -7.35 11.24 112.59 -6.68 11.79 113.86 2 0 12.72-999 ?-999 ?-999 ? O3 SO4 B 229 mTHR^B 125 -9.74 11.52 113.03 -9.46 12.48 112.93 -11.62 10.23 112.10 -12.27 9.21 112.32 -11.12 11.10 113.25 -12.05 12.32 113.43 2 0 14.96-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 126 -11.29 10.63 110.87 -10.79 11.49 110.83 -11.01 8.43 109.70 -11.73 7.44 109.55 -11.64 9.84 109.70 -11.35 10.60 108.40 2 0 14.60-999 ?-999 ?-999 ? O2 SO4 B 229 mVAL^B 127 -9.69 8.34 109.89 -9.23 9.23 109.92 -9.63 6.17 111.16 -9.89 4.99 110.93 -9.01 7.05 110.06 -7.48 7.21 110.29 3 0 15.85-999 ?-999 ?-999 ? O2 SO4 B 229 mPHE^B 128 -9.86 6.72 112.35 -9.63 7.70 112.41 -11.79 5.36 113.15 -12.02 4.16 113.33 -10.39 5.92 113.46 -10.41 6.68 114.79 3 0 18.60-999 ?-999 ?-999 ? O3 SO4 B 229 mPHE^B 129 -12.69 6.22 112.67 -12.31 7.10 112.41 -14.54 5.35 111.16 -15.30 4.39 111.07 -14.11 5.86 112.54 -15.00 7.03 113.01 3 0 20.02-999 ?-999 ?-999 ? O2 SO4 B 229 mGLY^B 130 -14.05 5.99 110.09 -13.55 6.83 110.32 -15.66 5.67 108.19 -16.28 4.69 107.76 -14.25 5.51 108.72-999.99-999.99-999.99 1 0 19.11-999 ?-999 ?-999 ? O2 SO4 B 229 mASP^B 133 -20.87 5.19 110.95 -20.05 4.78 110.56 -21.88 6.35 112.95 -22.60 5.97 113.89 -22.08 5.81 111.52 -23.29 4.86 111.47 2 0 24.82-999 ?-999 ?-999 ? O2 SO4 B 229 mVAL^B 134 -20.90 7.23 113.10 -20.31 7.32 112.30 -21.19 9.44 114.09 -21.14 9.94 112.97 -20.72 7.99 114.34 -19.24 7.89 114.84 3 0 23.60-999 ?-999 ?-999 ? O2 SO4 B 229 mGLU^B 135 -21.70 10.09 115.13 -21.79 9.56 115.97 -20.90 12.42 115.30 -20.25 12.26 116.33 -22.09 11.49 115.00 -23.29 11.82 115.89 2 0 23.28-999 ?-999 ?-999 ? O2 SO4 B 229 mARG^B 136 -20.63 13.35 114.39 -21.17 13.26 113.55 -20.29 15.69 115.07 -21.09 16.28 114.34 -19.63 14.41 114.59 -18.86 14.73 113.31 2 0 20.08-999 ?-999 ?-999 ? O2 SO4 B 229 mVAL^B 137 -19.94 16.13 116.29 -19.35 15.51 116.80 -19.33 18.45 116.54 -18.16 18.21 116.87 -20.42 17.41 116.79 -20.87 17.33 118.27 3 0 21.10-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 138 -19.69 19.58 115.94 -20.66 19.62 115.67 -18.41 21.31 117.01 -19.14 22.16 117.51 -18.76 20.68 115.68 -19.34 21.74 114.74 2 0 18.77-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 139 -17.28 20.89 117.58 -16.79 20.19 117.07 -15.33 21.58 118.90 -14.59 20.76 118.33 -16.84 21.44 118.85 -17.27 20.53 120.00 3 0 19.07-999 ?-999 ?-999 ? O3 SO4 B 229 mSER^B 140 -14.90 22.60 119.63 -15.63 23.26 119.81 -13.11 21.55 120.98 -13.96 20.82 121.50 -13.55 22.77 120.12 -13.53 24.07 120.93 2 0 17.79-999 ?-999 ?-999 ? O3 SO4 B 229 mTYR^B 141 -11.80 21.34 121.11 -11.24 21.94 120.55 -11.76 20.49 123.45 -12.26 19.55 124.08 -11.27 20.31 122.00 -9.73 20.32 121.96 3 0 18.03-999 ?-999 ?-999 ? O3 SO4 B 229 mHIS^B 142 -11.62 21.71 123.94 -11.18 22.36 123.32 -13.57 21.85 125.42 -14.01 21.23 126.39 -12.07 22.08 125.27 -11.66 23.53 125.55 3 0 21.30-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 143 -14.34 22.30 124.43 -13.83 22.75 123.69 -16.18 20.65 124.46 -17.12 20.25 125.16 -15.80 22.14 124.43 -16.45 22.86 123.22 2 0 22.53-999 ?-999 ?-999 ? O3 SO4 B 229 mSER^B 144 -15.42 19.84 123.74 -14.70 20.31 123.23 -15.36 17.78 125.05 -16.14 16.95 125.51 -15.61 18.40 123.69 -14.71 17.76 122.64 2 0 21.98-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 145 -14.26 18.18 125.69 -13.70 18.84 125.19 -15.10 17.91 127.97 -15.53 16.96 128.63 -13.94 17.69 127.02 -12.69 18.37 127.55 3 0 23.95-999 ?-999 ?-999 ? O3 SO4 B 229 mGLN^B 146 -15.61 19.14 128.04 -15.21 19.79 127.40 -17.93 18.65 128.73 -18.63 18.23 129.66 -16.67 19.47 128.99 -17.01 20.94 128.90 2 0 26.84-999 ?-999 ?-999 ? O3 SO4 B 229 mARG^B 147 -18.18 18.42 127.45 -17.45 18.72 126.83 -19.28 16.29 127.06 -20.30 15.58 127.10 -19.40 17.80 126.98 -19.63 18.25 125.55 2 0 26.93-999 ?-999 ?-999 ? O3 SO4 B 229 mILE^B 148 -18.05 15.79 127.07 -17.32 16.46 126.92 -18.19 14.08 128.72 -19.00 13.18 128.96 -17.80 14.37 127.29 -16.34 13.95 126.95 3 0 26.87-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 149 -17.66 14.88 129.64 -17.01 15.54 129.26 -19.49 15.00 131.38 -20.02 14.34 132.27 -17.98 14.83 131.07 -17.16 15.86 131.88 3 0 29.91-999 ?-999 ?-999 ? O3 SO4 B 229 mLYS^B 150 -20.17 15.88 130.63 -19.61 16.37 129.97 -22.42 14.86 130.35 -23.53 14.61 130.87 -21.61 16.08 130.79 -22.09 17.30 130.00 2 0 31.50-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 151 -21.89 14.12 129.38 -20.98 14.43 129.07 -23.11 13.16 127.40 -23.49 12.19 126.73 -22.59 12.96 128.81-999.99-999.99-999.99 1 0 31.28-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 152 -23.13 14.41 126.93 -22.75 15.09 127.57 -22.83 14.14 124.47 -23.38 13.62 123.50 -23.65 14.76 125.60 -23.75 16.28 125.41 2 0 29.35-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 153 -21.51 14.23 124.59 -21.20 14.72 125.40 -19.85 12.50 124.26 -19.68 12.47 125.47 -20.60 13.65 123.61 -19.63 14.72 123.07 3 0 26.16-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 154 -19.40 11.55 123.45 -19.53 11.75 122.47 -17.26 10.38 123.80 -16.53 10.03 124.74 -18.78 10.34 123.96 -19.38 9.09 123.27 2 0 26.36-999 ?-999 ?-999 ? O3 SO4 B 229 mALA^B 155 -16.79 10.82 122.64 -17.50 11.12 121.99 -14.87 12.14 121.69 -15.66 12.97 121.22 -15.36 10.84 122.34 -14.99 9.63 121.49 2 0 23.02-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 156 -13.55 12.30 121.72 -13.09 11.65 122.32 -11.41 12.80 120.76 -10.82 12.22 121.67 -12.82 13.32 120.96 -12.81 14.74 121.63 3 0 19.59-999 ?-999 ?-999 ? O3 SO4 B 229 mILE^B 157 -10.89 12.98 119.56 -11.51 13.37 118.88 -8.69 13.90 119.33 -9.13 14.93 118.81 -9.50 12.62 119.30 -9.34 11.87 117.97 3 0 17.08-999 ?-999 ?-999 ? O3 SO4 B 229 mTRP^B 158 -7.54 13.85 120.00 -7.36 12.98 120.46 -5.17 14.67 120.31 -4.80 13.53 120.61 -6.63 14.99 120.03 -7.13 16.04 121.01 3 0 15.65-999 ?-999 ?-999 ? O3 SO4 B 229 mASN^B 159 -4.35 15.70 120.20 -4.80 16.54 119.90 -2.58 15.29 121.95 -3.41 15.41 122.85 -2.93 15.63 120.50 -2.29 16.97 120.14 2 0 15.29-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 160 -1.34 14.83 122.13 -0.96 14.45 121.28 -1.23 14.07 124.53 -0.68 13.04 124.96 -0.59 14.86 123.40 -0.23 16.32 123.86 3 0 18.38-999 ?-999 ?-999 ? O3 SO4 B 229 mASN^B 164 -2.34 15.38 129.38 -2.85 15.49 128.53 -2.43 14.68 131.79 -2.51 13.45 131.98 -1.60 15.22 130.62 -0.88 16.52 131.01 2 0 25.11-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 165 -3.02 15.57 132.58 -2.91 16.52 132.29 -5.28 15.22 133.55 -6.02 15.73 134.39 -3.77 15.17 133.77 -3.37 15.99 135.01 2 0 28.20-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 166 -5.73 14.69 132.42 -5.02 14.50 131.74 -7.56 13.22 133.05 -8.74 13.00 133.33 -7.16 14.43 132.21 -7.49 14.14 130.73 3 0 27.22-999 ?-999 ?-999 ? O3 SO4 B 229 mTHR^B 167 -6.56 12.43 133.43 -5.67 12.75 133.10 -7.70 11.46 135.40 -8.59 10.64 135.65 -6.72 11.23 134.25 -5.35 10.76 134.84 2 0 30.01-999 ?-999 ?-999 ? O3 SO4 B 229 mMETB 168 -7.53 12.60 136.08 -6.85 13.21 135.67 -9.78 13.10 137.07 -10.56 13.04 138.03 -8.28 12.91 137.28 -7.66 14.14 137.97 2 0 32.62-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 169 -10.17 13.29 135.82 -9.43 13.17 135.16 -12.38 12.43 135.09 -13.61 12.52 134.97 -11.53 13.65 135.44 -11.48 14.63 134.26 3 0 31.46-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 170 -11.73 11.27 134.92 -10.74 11.35 134.98 -12.68 9.75 133.21 -13.75 9.29 132.79 -12.45 10.02 134.68-999.99-999.99-999.99 1 0 32.11-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 171 -11.65 10.05 132.42 -10.88 10.46 132.90 -10.47 8.91 130.69 -9.38 9.12 131.24 -11.66 9.80 130.99 -11.58 11.12 130.20 3 0 28.71-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 172 -10.69 7.90 129.85 -11.65 7.79 129.57 -9.01 7.54 128.08 -9.71 7.75 127.08 -9.62 7.03 129.40 -10.05 5.55 129.34 2 0 28.03-999 ?-999 ?-999 ? O3 SO4 B 229 mALA^B 173 -7.70 7.75 128.12 -7.28 7.49 128.99 -5.95 7.27 126.47 -4.83 7.12 126.98 -6.93 8.31 127.02 -6.19 9.56 127.48 2 0 24.82-999 ?-999 ?-999 ? O3 SO4 B 229 mTHR^B 174 -6.39 6.53 125.45 -7.33 6.75 125.17 -4.96 5.95 123.48 -5.71 6.16 122.51 -5.56 5.50 124.83 -6.33 4.16 124.64 2 0 24.49-999 ?-999 ?-999 ? O3 SO4 B 229 mPRO^B 175 -3.62 6.13 123.42 -3.16 6.07 124.31 -3.32 5.49 120.99 -3.53 4.29 121.16 -2.90 6.39 122.16 -1.43 6.18 122.54 3 0 21.71-999 ?-999 ?-999 ? O3 SO4 B 229 mLEU^B 176 -3.44 6.11 119.82 -3.24 7.09 119.85 -2.58 4.87 117.92 -1.71 5.63 117.49 -3.83 5.43 118.60 -4.56 6.41 117.67 3 0 20.03-999 ?-999 ?-999 ? O3 SO4 B 229 mTHR^B 177 -2.50 3.54 117.87 -3.32 3.08 118.20 -1.66 1.61 116.50 -0.92 1.29 115.56 -1.31 2.82 117.37 -0.39 2.32 118.52 2 0 21.48-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 178 -2.77 0.95 116.83 -3.27 1.36 117.59 -3.10 -0.15 114.61 -2.36 -0.90 113.98 -3.20 -0.27 116.13 -4.63 -0.65 116.57 2 0 23.61-999 ?-999 ?-999 ? O3 SO4 B 229 mASP^B 179 -3.84 0.81 114.05 -4.39 1.30 114.71 -2.52 1.81 112.21 -2.14 2.84 112.79 -3.84 1.12 112.61 -5.05 2.01 112.29 2 0 20.89-999 ?-999 ?-999 ? O1 SO4 B 229 mPRO^B 180 -1.82 1.23 111.21 -2.25 0.40 110.86 -0.64 3.16 110.10 0.35 3.90 110.14 -0.55 1.74 110.67 -0.23 0.75 109.54 3 0 19.48-999 ?-999 ?-999 ? O1 SO4 B 229 mARG^B 181 -1.82 3.54 109.59 -2.52 2.83 109.62 -1.86 6.00 110.07 -1.45 7.10 109.71 -2.04 4.89 109.05 -3.40 4.99 108.38 2 0 15.99-999 ?-999 ?-999 ? O1 SO4 B 229 mPHE^B 182 -2.15 5.72 111.34 -2.49 4.79 111.49 -0.54 7.21 112.47 -0.28 8.42 112.45 -1.99 6.72 112.39 -2.47 6.19 113.75 3 0 15.66-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 183 0.40 6.27 112.54 0.05 5.34 112.57 2.24 7.42 111.34 3.01 8.37 111.45 1.82 6.60 112.57 2.66 5.32 112.63 3 0 16.16-999 ?-999 ?-999 ? O1 SO4 B 229 mGLN^B 184 1.72 7.04 110.18 1.08 6.27 110.25 1.66 9.16 108.87 2.38 9.98 108.28 2.04 7.68 108.92 1.36 6.93 107.78 2 0 13.71-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 185 0.54 9.49 109.50 0.08 8.71 109.93 0.96 11.76 110.35 0.87 12.98 110.23 0.02 10.85 109.56 -1.39 10.88 110.17 2 0 10.74-999 ?-999 ?-999 ? O1 SO4 B 229 mTHR^B 186 1.85 11.15 111.12 1.76 10.15 111.11 4.19 11.98 111.19 5.09 12.73 111.64 2.86 11.86 111.91 3.10 11.22 113.32 2 0 11.98-999 ?-999 ?-999 ? O1 SO4 B 229 mGLU^B 187 4.32 11.29 110.05 3.47 10.84 109.77 5.63 12.23 108.17 4.85 12.14 107.22 5.58 11.21 109.30 5.78 9.80 108.73 2 0 12.36-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 188 6.56 13.18 108.28 7.08 13.15 109.14 7.62 13.52 106.16 8.50 12.71 106.43 6.79 14.17 107.25 7.50 15.38 107.84 2 0 10.52-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 189 7.32 13.88 104.92 6.70 14.65 104.86 8.07 14.27 102.70 7.35 15.28 102.69 7.86 13.19 103.75 6.87 12.07 103.32 3 0 11.59-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 190 9.12 14.11 101.88 9.66 13.29 102.07 9.27 14.26 99.53 9.82 13.14 99.35 9.44 15.03 100.81 10.90 15.59 100.88 3 0 12.49-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 191 8.51 14.88 98.63 8.26 15.81 98.90 8.73 14.96 96.22 8.87 16.18 96.19 8.09 14.28 97.39 6.59 14.40 97.24 3 0 13.15-999 ?-999 ?-999 ? O1 SO4 B 229 mTHR^B 192 9.10 14.16 95.23 9.04 13.18 95.43 8.78 14.02 92.89 8.11 13.03 93.13 9.55 14.70 93.98 11.05 14.47 93.76 2 0 16.05-999 ?-999 ?-999 ? O1 SO4 B 229 mARG^B 193 8.86 14.58 91.69 9.24 15.51 91.69 9.38 12.72 90.27 10.61 12.85 90.43 8.43 13.89 90.50 8.44 14.84 89.31 2 0 18.11-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 194 8.81 11.57 89.91 7.82 11.62 89.81 10.59 10.48 88.53 11.63 9.82 88.54 9.59 10.36 89.69 8.69 9.11 89.56 3 0 20.79-999 ?-999 ?-999 ? O1 SO4 B 229 mASP^B 195 10.30 11.33 87.56 9.42 11.81 87.65 12.14 12.73 86.64 13.04 12.96 85.82 11.22 11.52 86.45 10.49 11.54 85.09 2 0 23.56-999 ?-999 ?-999 ? O1 SO4 B 229 mASP^B 196 11.93 13.49 87.73 11.08 13.29 88.21 14.05 13.89 88.94 14.29 14.20 90.13 12.89 14.52 88.16 12.23 15.64 88.97 2 0 22.33-999 ?-999 ?-999 ? O1 SO4 B 229 mTYR^B 197 14.78 13.00 88.25 14.51 12.93 87.29 16.92 13.05 89.57 17.24 12.71 90.75 15.87 12.22 88.82 16.51 11.35 87.71 3 0 24.55-999 ?-999 ?-999 ? O1 SO4 B 229 mPRO^B 198 17.46 14.14 88.93 17.13 14.31 88.00 18.00 15.63 90.95 18.84 15.92 91.81 18.46 14.99 89.62 18.74 16.10 88.59 3 0 25.14-999 ?-999 ?-999 ? O3 SO4 A 231 mMETB 199 16.70 15.84 91.12 16.12 15.60 90.34 16.40 15.34 93.44 16.99 15.61 94.50 16.20 16.40 92.37 14.73 16.84 92.24 2 0 21.62-999 ?-999 ?-999 ? O1 SO4 B 229 mGLN^B 200 15.93 14.12 93.14 15.40 14.09 92.29 17.66 12.77 94.34 17.98 12.48 95.51 16.18 12.94 93.98 15.66 11.68 93.30 2 0 21.65-999 ?-999 ?-999 ? O1 SO4 B 229 mGLN^B 201 18.56 12.95 93.35 18.16 13.12 92.45 20.42 14.00 94.55 21.10 13.74 95.57 20.00 12.88 93.59 20.81 12.99 92.29 2 0 25.03-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 202 19.99 15.25 94.23 19.38 15.30 93.43 19.91 16.45 96.48 20.63 16.80 97.39 20.41 16.42 95.02 20.04 17.72 94.27 3 0 24.00-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 203 18.67 15.92 96.67 18.17 15.67 95.85 18.92 14.70 98.78 19.42 14.98 99.87 18.12 15.75 98.02 16.65 15.31 97.98 3 0 20.98-999 ?-999 ?-999 ? O1 SO4 B 229 mARG^B 204 19.01 13.51 98.18 18.46 13.45 97.35 21.19 12.94 99.15 21.61 12.65 100.28 19.83 12.39 98.68 19.99 11.32 97.57 2 0 23.29-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 205 21.83 13.74 98.30 21.33 13.95 97.46 23.23 15.25 99.77 24.08 15.06 100.75 23.15 14.28 98.59 23.74 14.89 97.33 2 0 25.88-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 206 22.39 16.30 99.67 21.70 16.27 98.95 21.99 17.27 101.99 22.35 17.89 102.90 22.55 17.40 100.60 22.08 18.81 99.92 3 0 24.37-999 ?-999 ?-999 ? O1 SO4 B 229 mVAL^B 207 21.02 16.33 102.16 20.81 15.79 101.34 20.89 14.95 104.22 21.09 13.84 103.59 20.34 16.15 103.48 18.75 16.17 103.42 3 0 22.09-999 ?-999 ?-999 ? O1 SO4 B 229 mASP^B 208 21.15 15.19 105.52 21.27 16.15 105.80 20.21 14.19 107.56 20.28 15.15 108.36 21.24 14.01 106.42 22.68 13.69 106.98 2 0 23.52-999 ?-999 ?-999 ? O1 SO4 B 229 mLYS^B 209 19.24 13.27 107.59 19.34 12.56 106.89 18.59 13.66 110.00 17.97 14.55 110.62 18.15 13.29 108.56 17.40 11.94 108.54 2 0 21.11-999 ?-999 ?-999 ? O1 SO4 B 229 mHIS^B 210 19.64 12.99 110.53 20.10 12.39 109.87 20.22 14.58 112.46 19.75 14.93 113.66 20.06 13.14 111.95 21.36 12.36 112.26 3 0 23.79-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 211 20.84 15.41 111.50 21.11 15.03 110.62 19.74 17.56 111.80 19.36 18.25 112.75 21.07 16.81 111.87 22.12 17.46 110.99 2 0 23.89-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 212 19.01 17.35 110.68 19.49 16.74 110.05 16.74 17.74 111.59 16.15 18.72 112.10 17.68 17.94 110.41 17.06 17.33 109.13 3 0 20.10-999 ?-999 ?-999 ? O1 SO4 B 229 mLEU^B 213 16.62 16.48 112.04 17.20 15.83 111.55 16.11 16.76 114.45 15.24 17.11 115.26 15.73 16.10 113.13 15.69 14.58 113.31 3 0 19.63-999 ?-999 ?-999 ? O1 SO4 B 229 mALA^B 214 17.41 16.92 114.66 17.99 16.60 113.91 17.68 19.04 115.87 17.25 19.61 116.88 17.92 17.53 115.89 19.42 17.18 116.11 2 0 22.61-999 ?-999 ?-999 ? O1 SO4 B 229 mHIS^B 215 17.97 19.65 114.72 18.51 19.08 114.10 16.04 21.23 114.67 15.66 22.21 115.34 17.53 21.01 114.40 17.83 21.34 112.93 3 0 21.41-999 ?-999 ?-999 ? O1 SO4 B 229 mGLN^B 216 15.20 20.33 114.16 15.64 19.60 113.63 13.45 20.37 115.87 12.69 21.19 116.38 13.76 20.40 114.38 13.02 19.27 113.64 2 0 18.13-999 ?-999 ?-999 ? O1 SO4 B 229 mGLN^B 217 14.05 19.41 116.56 14.59 18.78 116.00 14.41 20.55 118.71 13.78 21.02 119.64 13.92 19.30 118.00 14.62 18.05 118.52 2 0 20.31-999 ?-999 ?-999 ? O3 SO4 B 229 mARG^B 218 15.53 21.11 118.24 15.98 20.59 117.51 15.04 23.53 118.56 15.08 24.50 119.32 16.02 22.38 118.77 17.37 22.74 118.18 2 0 22.42-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 219 14.19 23.44 117.53 14.35 22.65 116.95 11.87 24.15 118.13 11.28 25.07 118.71 13.12 24.44 117.29 12.74 24.59 115.77 3 0 19.44-999 ?-999 ?-999 ? O3 SO4 B 229 mVAL^B 220 11.45 22.89 118.18 11.94 22.25 117.59 10.64 22.84 120.52 9.85 23.52 121.19 10.33 22.52 119.06 9.92 21.04 118.91 3 0 18.21-999 ?-999 ?-999 ? O3 SO4 B 229 mSER^B 221 11.78 22.37 121.02 12.32 21.82 120.37 12.32 24.14 122.62 12.16 24.62 123.74 12.18 22.64 122.40 13.49 21.93 122.76 2 0 21.90-999 ?-999 ?-999 ? O3 SO4 B 229 mGLY^B 222 12.61 24.87 121.55 12.72 24.35 120.71 14.17 26.77 121.88 14.42 27.97 122.03 12.74 26.32 121.64-999.99-999.99-999.99 1 0 22.29-999 ?-999 ?-999 ? O3 SO4 B 229 mGLU^B 223 15.11 25.82 121.91 14.74 24.89 121.83 17.05 27.07 120.95 17.99 27.84 121.17 16.54 26.13 122.06 17.41 24.85 122.14 2 0 25.27-999 ?-999 ?-999 ? O3 SO4 B 229 mGLN^B 224 16.44 26.99 119.77 15.75 26.26 119.70 15.57 28.38 117.85 14.59 27.65 117.68 16.77 27.92 118.69 17.90 27.37 117.81 2 0 22.73-999 ?-999 ?-999 ? O3 SO4 A 229 mGLU^B 225 15.69 29.60 117.33 16.54 30.06 117.58 14.80 29.73 115.04 15.91 29.73 114.49 14.66 30.22 116.48 14.77 31.75 116.52 2 0 19.07-999 ?-999 ?-999 ? O3 SO4 A 229 mPRO^B 226 13.67 29.32 114.43 12.85 29.40 114.99 13.94 29.87 112.01 13.73 31.07 112.25 13.64 28.80 113.06 12.20 28.28 112.91 3 0 16.77-999 ?-999 ?-999 ? O3 SO4 A 229 mSER^B 227 14.44 29.41 110.87 14.60 28.42 110.87 14.29 29.50 108.44 14.90 28.50 108.08 14.71 30.25 109.72 16.20 30.62 109.70 2 0 14.19-999 ?-999 ?-999 ? O3 SO4 A 229 mTYR^B 228 13.23 29.98 107.78 12.85 30.81 108.19 12.06 30.36 105.60 11.59 30.04 104.50 12.70 29.34 106.56 11.68 28.26 106.93 3 0 12.07-999 ?-999 ?-999 ? O3 SO4 A 229