HEADER UNKNOWN FUNCTION 19-DEC-05 2FFJ COMPND CONSERVED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ARCHAEOGLOBUS FULGIDUS; SOURCE 3 ORGANISM_TAXID: 224325; SOURCE 4 STRAIN: DSM 4304; SOURCE 5 GENE: 2649480; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 172 8 HET MSE A 224 8 HET MSE A 246 8 HET MSE A 282 8 HET MSE B 172 8 HET MSE B 224 8 HET MSE B 246 8 HET MSE B 282 8 HET CL A 289 1 HET SO4 B 289 5 HET SO4 B 290 5 HET SO4 A 290 5 HET SO4 B 291 5 HET SO4 B 292 5 HET SO4 B 293 5 HET SO4 A 291 5 HET SO4 B 294 5 SITE 1 AC1 1 ARG A 56 SITE 1 AC2 4 ARG B 14 ASN B 161 ILE B 192 SER B 193 SITE 1 AC3 4 HIS B 52 ILE B 222 ILE B 223 MSE B 224 SITE 1 AC4 5 ARG A 14 ASN A 161 ILE A 192 SER A 193 SITE 1 AC5 3 ARG A 201 ARG B 189 LYS B 217 SITE 1 AC6 5 LYS A 90 GLU A 94 ARG A 177 ASN B 142 SITE 1 AC7 5 LYS A 90 LYS A 173 ASN B 142 GLU B 145 SITE 1 AC8 6 ASP A 160 GLY A 245 MSE A 246 ALA A 247 SITE 1 AC9 8 ASP B 160 ASN B 161 GLY B 245 MSE B 246 mPRO~A 8 6.43 2.98 90.19 6.68 2.13 90.65 4.44 3.58 88.80 4.13 4.53 88.08 5.88 3.04 88.81 5.93 1.57 88.32 3 0 12.87-999 ?-999 ?-999 ? O2 SO4 A 290 mSER~A 9 3.57 3.00 89.61 3.91 2.17 90.06 2.24 5.01 90.34 1.69 5.88 89.68 2.22 3.55 89.81 1.40 2.62 90.71 2 0 13.35-999 ?-999 ?-999 ? O2 SO4 A 290 mCYH~A 10 2.88 5.26 91.49 3.23 4.43 91.92 3.63 7.59 91.07 3.21 8.74 91.02 3.07 6.61 92.07 4.06 6.53 93.23 2 0 9.78-999 ?-999 ?-999 ? O2 SO4 A 290 mLEU~A 11 4.61 7.14 90.30 4.88 6.20 90.50 4.16 8.47 88.31 4.09 9.66 88.02 5.22 7.95 89.25 6.25 7.15 88.45 3 0 8.92-999 ?-999 ?-999 ? O2 SO4 A 290 mLEU~A 12 3.30 7.57 87.87 3.41 6.65 88.26 1.35 8.91 87.52 0.97 9.84 86.83 2.30 7.92 86.90 1.57 6.68 86.40 3 0 11.82-999 ?-999 ?-999 ? O2 SO4 A 290 mGLY~A 13 1.00 8.74 88.79 1.35 7.90 89.21 0.87 11.06 89.59 0.27 12.12 89.46 0.17 9.72 89.50-999.99-999.99-999.99 1 0 10.91-999 ?-999 ?-999 ? O2 SO4 A 290 mARG~A 14 2.16 11.01 89.82 2.52 10.08 89.89 3.02 12.96 88.61 2.99 14.18 88.59 2.96 12.21 89.94 4.35 11.82 90.45 2 0 -7.67-999 ?-999 ?-999 ? O2 SO4 A 290s mVAL~A 15 3.05 12.23 87.51 3.10 11.24 87.69 1.75 13.63 85.95 1.77 14.76 85.47 3.02 12.85 86.17 3.23 11.82 85.07 3 0 10.27-999 ?-999 ?-999 ? O2 SO4 A 290 mTYR~A 16 0.64 13.04 86.36 0.77 12.12 86.74 -0.70 14.96 87.10 -1.17 16.00 86.61 -0.64 13.69 86.26 -1.72 12.68 86.64 3 0 12.55-999 ?-999 ?-999 ? O2 SO4 A 290 mTYR~A 17 -0.21 14.88 88.34 0.08 13.95 88.57 0.71 17.21 88.73 0.22 18.32 88.75 -0.11 16.02 89.27 0.47 15.49 90.61 3 0 10.24-999 ?-999 ?-999 ? O4 SO4 A 290 mGLU~A 18 1.94 16.94 88.27 2.20 16.00 88.44 2.13 18.64 86.42 2.20 19.87 86.28 2.81 17.93 87.57 4.02 17.24 86.94 2 0 9.50-999 ?-999 ?-999 ? O4 SO4 A 290 mALA~A 19 1.57 17.85 85.54 1.65 16.87 85.73 -0.20 19.35 84.87 -0.29 20.49 84.40 0.90 18.39 84.40 0.35 17.26 83.57 2 0 13.22-999 ?-999 ?-999 ? O4 SO4 A 290 mLYS~A 20 -0.99 18.92 85.85 -0.77 18.00 86.17 -1.56 20.98 87.14 -2.29 21.98 87.26 -2.06 19.74 86.39 -2.99 18.90 87.27 2 0 13.95-999 ?-999 ?-999 ? O4 SO4 A 290 mLEU~A 21 -0.33 20.96 87.62 0.12 20.06 87.57 0.47 23.25 87.11 0.37 24.44 87.40 0.27 22.18 88.17 1.63 21.87 88.81 3 0 12.09-999 ?-999 ?-999 ? O4 SO4 A 290 mVAL~A 22 0.77 22.83 85.88 0.72 21.84 85.77 -0.07 24.16 83.99 -0.23 25.33 83.70 1.13 23.74 84.81 2.10 23.08 83.85 3 0 14.59-999 ?-999 ?-999 ? O4 SO4 A 290 mTHR~A 23 -0.91 23.20 83.61 -0.81 22.33 84.10 -3.22 22.77 82.79 -3.36 21.83 83.58 -1.88 23.42 82.55 -1.42 22.86 81.19 2 0 17.37-999 ?-999 ?-999 ? O3 SO4 B 289 mASP.A 24 -4.19 23.26 82.03 -3.93 24.07 81.51 -5.84 21.95 80.67 -6.86 21.29 80.57 -5.52 22.65 81.98 -6.59 23.71 82.25 2 0 19.86-999 ?-999 ?-999 ? O3 SO4 B 289 mASP~A 25 -4.99 22.09 79.66 -4.19 22.66 79.86 -5.21 19.92 78.58 -4.22 19.32 79.00 -5.22 21.45 78.37 -4.17 21.90 77.35 2 0 20.34-999 ?-999 ?-999 ? CL CL A 289 mGLU~A 26 -6.34 19.29 78.31 -7.08 19.87 77.96 -5.63 17.12 77.50 -5.04 16.10 77.82 -6.45 17.87 78.52 -7.91 17.43 78.55 2 0 19.79-999 ?-999 ?-999 ? CL CL A 289 mASP~A 27 -5.54 17.66 76.28 -6.14 18.44 76.13 -3.20 17.00 75.80 -2.61 15.92 75.74 -4.63 17.13 75.27 -4.71 17.95 73.99 2 0 17.51-999 ?-999 ?-999 ? CL CL A 289 mLEU~A 28 -2.66 18.05 76.39 -3.25 18.86 76.41 -1.21 17.05 78.12 -0.23 16.32 78.27 -1.31 17.99 76.94 -0.88 19.37 77.44 3 0 15.04-999 ?-999 ?-999 ? CL CL A 289 mILE~A 29 -2.19 17.11 79.01 -2.93 17.75 78.80 -2.13 14.81 79.79 -1.29 14.02 80.24 -2.13 16.26 80.20 -3.29 16.50 81.16 3 0 15.74-999 ?-999 ?-999 ? CL CL A 289 mSER~A 30 -3.04 14.45 78.90 -3.62 15.18 78.56 -1.90 12.67 77.63 -1.42 11.54 77.68 -3.13 13.06 78.49 -4.44 12.77 77.78 2 0 15.30-999 ?-999 ?-999 ? CL CL A 289 mGLN~A 31 -1.36 13.61 76.87 -1.85 14.49 76.85 1.00 13.00 77.16 1.78 12.06 76.96 -0.13 13.33 76.16 0.26 14.52 75.31 2 0 12.09-999 ?-999 ?-999 ? CL CL A 289 mCYH~A 32 1.09 13.74 78.25 0.45 14.51 78.29 1.89 12.01 79.83 2.82 11.23 79.90 2.07 13.43 79.28 2.00 14.43 80.42 2 0 10.80-999 ?-999 ?-999 ? CL CL A 289 mVAL~A 33 0.67 11.68 80.21 -0.03 12.37 80.04 0.64 9.32 79.82 1.19 8.30 80.13 0.42 10.41 80.84 -0.98 10.37 81.38 3 0 12.54-999 ?-999 ?-999 ? CL CL A 289 mASP~A 34 0.20 9.54 78.59 -0.18 10.45 78.44 1.71 8.19 77.15 2.11 7.02 77.04 0.28 8.50 77.56 -0.57 8.86 76.35 2 0 11.69-999 ?-999 ?-999 ? CL CL A 289 mGLU~A 35 2.51 9.23 76.98 2.06 10.13 77.06 4.69 8.44 77.85 5.62 7.68 77.62 3.91 9.05 76.69 4.52 10.36 76.25 2 0 7.93-999 ?-999 ?-999 ? CL CL A 289 mSER~A 36 4.27 8.72 79.08 3.54 9.40 79.13 4.52 6.59 80.28 5.39 5.78 80.55 4.84 8.07 80.25 4.38 8.78 81.52 2 0 8.80-999 ?-999 ?-999 ? CL CL A 289 mLEU~A 37 3.28 6.24 79.98 2.67 7.01 79.80 3.72 4.06 78.92 4.13 2.93 79.14 2.88 4.83 79.92 1.42 4.71 79.48 3 0 11.40-999 ?-999 ?-999 ? CL CL A 289 mLYS~A 38 3.94 4.68 77.78 3.52 5.59 77.72 6.18 3.73 77.20 6.71 2.66 76.94 4.75 4.06 76.73 4.82 4.99 75.50 2 0 9.46-999 ?-999 ?-999 ? CL CL A 289 mILE~A 39 6.77 4.65 77.95 6.21 5.46 78.13 8.17 3.42 79.55 9.06 2.57 79.55 8.12 4.46 78.44 8.74 5.81 78.89 3 0 7.66-999 ?-999 ?-999 ? CL CL A 289 mLEU~A 40 7.19 3.42 80.46 6.54 4.17 80.36 6.99 1.02 80.91 7.64 0.09 81.38 7.12 2.41 81.50 5.98 2.73 82.46 3 0 11.19-999 ?-999 ?-999 ? CL CL A 289 mALA~A 41 6.17 0.90 79.87 5.75 1.77 79.60 7.14 -0.94 78.52 7.37 -2.15 78.56 5.91 -0.37 79.18 4.86 -0.14 78.13 2 0 12.85-999 ?-999 ?-999 ? CL CL A 289 mGLU~A 42 7.92 -0.08 77.88 7.56 0.86 77.86 10.26 -0.89 78.27 10.93 -1.88 78.06 9.18 -0.48 77.24 9.72 0.60 76.30 2 0 11.37-999 ?-999 ?-999 ? CL CL A 289 mASN~A 43 10.43 -0.17 79.37 9.74 0.56 79.49 11.10 -0.96 81.70 11.02 -2.18 81.92 11.54 -0.45 80.32 12.44 0.79 80.47 2 0 12.07-999 ?-999 ?-999 ? CL CL A 289 mILE.A 49 10.77 2.15 90.59 10.43 1.72 91.42 12.71 3.27 89.50 13.07 3.95 90.45 11.26 2.79 89.35 10.37 3.99 88.85 3 0 11.11-999 ?-999 ?-999 ? O2 SO4 A 291 mASN~A 50 13.53 2.87 88.53 13.10 2.20 87.94 15.05 4.90 88.38 14.08 5.61 88.12 14.91 3.34 88.34 15.32 2.76 86.96 2 0 11.55-999 ?-999 ?-999 ? O1 SO4 A 291 mALA~A 51 16.23 5.42 88.73 16.90 4.74 89.03 16.57 7.35 87.20 16.01 8.39 86.85 16.49 6.89 88.65 17.76 7.27 89.39 2 0 9.52-999 ?-999 ?-999 ? O1 SO4 A 291 mHIS~A 52 17.25 6.56 86.35 17.68 5.77 86.79 15.96 6.89 84.27 15.68 7.78 83.49 17.36 6.86 84.91 18.29 5.88 84.16 3 0 11.98-999 ?-999 ?-999 ? CL CL A 289 mLEU~A 53 15.07 5.97 84.64 15.40 5.32 85.32 12.86 7.14 84.53 12.26 7.84 83.71 13.73 5.96 84.06 13.03 4.63 84.32 3 0 10.29-999 ?-999 ?-999 ? CL CL A 289 mALA~A 54 12.80 7.37 85.85 13.31 6.74 86.42 12.54 9.82 85.74 11.76 10.70 85.34 12.02 8.50 86.34 12.05 8.53 87.85 2 0 10.55-999 ?-999 ?-999 ? O2 SO4 A 290 mTHR~A 55 13.86 9.95 85.65 14.40 9.18 85.99 13.97 11.33 83.64 13.45 12.37 83.24 14.42 11.16 85.09 15.92 11.15 85.10 2 0 10.47-999 ?-999 ?-999 ? CL CL A 289 mARG~A 56 14.17 10.27 82.86 14.63 9.51 83.31 12.26 10.64 81.32 11.90 11.43 80.46 13.75 10.27 81.47 14.06 8.90 80.87 2 0 -6.78-999 ?-999 ?-999 ? CL CL A 289s mILE~A 57 11.41 10.09 82.18 11.84 9.50 82.86 9.64 11.82 82.46 8.90 12.48 81.72 9.99 10.37 82.11 9.19 9.39 82.96 3 0 7.22-999 ?-999 ?-999 ? CL CL A 289 mHIS~A 58 10.16 12.34 83.57 10.71 11.69 84.10 10.43 14.72 82.89 9.76 15.69 82.56 9.92 13.74 83.93 10.52 14.07 85.27 3 0 9.62-999 ?-999 ?-999 ? CL CL A 289 mARG~A 59 11.61 14.46 82.36 12.09 13.66 82.72 11.18 15.34 80.12 10.88 16.39 79.56 12.11 15.33 81.33 13.52 14.96 80.90 2 0 7.99-999 ?-999 ?-999 ? CL CL A 289 mARG~A 60 10.70 14.18 79.71 10.98 13.37 80.24 8.55 14.96 78.88 8.09 15.75 78.09 9.83 14.18 78.56 9.57 12.77 78.07 2 0 5.42-999 ?-999 ?-999 ? CL CL A 289 mVAL~A 61 8.02 14.78 80.07 8.54 14.17 80.67 6.97 16.96 80.52 6.08 17.72 80.13 6.80 15.44 80.46 6.30 14.91 81.80 3 0 8.78-999 ?-999 ?-999 ? CL CL A 289 mTYR~A 62 8.10 17.42 81.03 8.74 16.73 81.37 8.44 19.38 79.65 8.02 20.51 79.37 8.33 18.85 81.06 9.60 19.22 81.81 3 0 10.84-999 ?-999 ?-999 ? CL CL A 289 mGLU~A 63 9.03 18.59 78.76 9.35 17.71 79.11 7.78 19.18 76.75 7.49 20.17 76.10 9.18 19.02 77.38 10.07 18.06 76.58 2 0 9.22-999 ?-999 ?-999 ? CL CL A 289 mILE~A 64 6.89 18.21 76.96 7.21 17.45 77.53 4.83 19.53 76.89 4.10 20.18 76.15 5.57 18.30 76.37 4.74 17.09 76.72 3 0 9.98-999 ?-999 ?-999 ? CL CL A 289 mLEU~A 65 5.02 19.82 78.17 5.65 19.20 78.64 5.05 22.26 78.54 4.51 23.31 78.84 4.35 20.95 78.81 4.30 20.78 80.34 3 0 13.29-999 ?-999 ?-999 ? CL CL A 289 mGLY~A 66 6.25 22.23 77.98 6.58 21.31 77.75 7.32 24.22 79.01 7.35 25.44 79.03 6.99 23.46 77.73-999.99-999.99-999.99 1 0 14.07-999 ?-999 ?-999 ? CL CL A 289 mVAL.A 67 7.59 23.48 80.07 7.60 22.50 79.88 9.25 23.74 81.88 9.82 22.72 81.54 7.84 24.07 81.39 6.80 23.55 82.44 3 0 15.14-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU.A 68 9.79 24.60 82.72 9.20 25.39 82.91 10.96 23.87 84.70 11.61 22.87 85.06 11.11 24.42 83.30 11.82 25.77 83.33 2 0 14.59-999 ?-999 ?-999 ? O1 SO4 A 290 mASP.A 69 10.10 24.52 85.49 9.64 25.29 85.05 8.38 24.13 87.29 7.85 25.09 87.88 9.86 24.13 86.88 10.65 25.00 87.87 2 0 11.51-999 ?-999 ?-999 ? O4 SO4 A 290 mPRO.A 70 7.71 23.00 87.10 8.22 22.25 86.68 6.11 23.04 89.05 5.02 23.36 89.52 6.31 22.97 87.53 5.80 21.62 87.03 3 0 10.31-999 ?-999 ?-999 ? O4 SO4 A 290 mTYR~A 71 7.16 22.76 89.81 8.00 22.58 89.30 7.58 24.02 91.88 7.84 24.04 93.07 7.06 22.72 91.26 7.89 21.56 91.82 3 0 7.56-999 ?-999 ?-999 ? O4 SO4 A 290 mALA~A 72 7.74 25.08 91.08 7.41 24.94 90.15 7.68 26.85 92.79 8.32 27.30 93.76 8.36 26.32 91.55 8.30 27.37 90.45 2 0 10.59-999 ?-999 ?-999 ? O4 SO4 A 290 mGLU~A 73 6.36 26.84 92.76 5.95 26.43 91.95 5.65 26.47 95.07 5.72 26.90 96.22 5.61 27.41 93.86 4.16 27.65 93.47 2 0 11.39-999 ?-999 ?-999 ? O4 SO4 A 290 mVAL~A 74 5.54 25.18 94.81 5.49 24.96 93.84 6.86 24.11 96.62 6.91 23.99 97.83 5.52 24.18 95.88 5.16 22.80 95.31 3 0 8.26-999 ?-999 ?-999 ? O4 SO4 A 290 mLYS~A 75 7.94 24.20 95.87 7.78 24.16 94.88 9.37 25.65 97.28 9.91 25.63 98.38 9.25 24.34 96.47 10.32 24.27 95.39 2 0 8.11-999 ?-999 ?-999 ? O4 SO4 A 290 mALA~A 76 8.88 26.78 96.75 8.44 26.66 95.86 8.33 28.01 98.84 8.87 28.48 99.82 9.01 28.06 97.46 8.43 29.19 96.66 2 0 11.90-999 ?-999 ?-999 ? O4 SO4 A 290 mARG~A 77 7.16 27.41 98.90 6.83 27.06 98.03 7.21 26.45 101.19 7.24 26.77 102.39 6.45 27.30 100.17 5.06 26.72 99.96 2 0 12.09-999 ?-999 ?-999 ? O4 SO4 A 290 mALA~A 78 7.87 25.41 100.70 7.76 25.27 99.71 9.86 25.37 102.11 10.12 25.35 103.30 8.68 24.57 101.60 9.14 23.26 100.93 2 0 10.36-999 ?-999 ?-999 ? O4 SO4 A 290 mASN~A 79 10.54 26.10 101.22 10.27 25.96 100.27 11.09 28.02 102.67 11.80 28.32 103.63 11.58 27.03 101.65 12.14 27.75 100.44 2 0 12.86-999 ?-999 ?-999 ? O4 SO4 A 290 mGLU~A 80 9.88 28.57 102.45 9.39 28.22 101.65 9.13 29.10 104.73 9.45 29.77 105.68 9.35 29.61 103.32 8.04 30.16 102.79 2 0 15.53-999 ?-999 ?-999 ? O4 SO4 A 290 mVAL~A 81 8.52 27.91 104.85 8.31 27.46 103.98 9.51 26.96 106.87 9.69 27.22 108.06 8.22 27.34 106.17 7.32 26.10 106.08 3 0 15.46-999 ?-999 ?-999 ? O4 SO4 A 290 mALA~A 82 10.41 26.36 106.12 10.11 26.16 105.19 12.44 27.24 107.22 12.96 27.20 108.36 11.73 26.01 106.64 12.55 25.40 105.57 2 0 15.05-999 ?-999 ?-999 ? O3 SO4 A 290 mARG~A 83 12.45 28.33 106.46 12.03 28.21 105.56 12.38 30.01 108.23 13.09 30.37 109.18 13.03 29.57 106.93 12.98 30.67 105.88 2 0 18.16-999 ?-999 ?-999 ? O1 SO4 B 291 mGLN~A 84 11.05 29.98 108.29 10.61 29.65 107.45 10.71 29.61 110.75 10.83 30.17 111.81 10.31 30.40 109.50 8.81 30.20 109.33 2 0 20.06-999 ?-999 ?-999 ? O3 SO4 A 290 mVAL~A 85 10.89 28.29 110.61 10.89 27.97 109.66 12.51 27.02 112.05 12.79 26.41 113.08 11.08 27.42 111.76 10.24 26.10 111.65 3 0 19.58-999 ?-999 ?-999 ? O3 SO4 A 290 mLEU~A 86 13.43 27.36 111.16 13.10 27.92 110.40 15.45 27.40 112.60 16.17 26.63 113.25 14.80 26.91 111.32 15.65 27.32 110.13 3 0 19.63-999 ?-999 ?-999 ? O4 SO4 A 291 mPRO~A 87 15.23 28.68 112.98 14.70 29.25 112.35 15.38 28.25 115.43 16.14 28.08 116.39 15.78 29.12 114.26 15.20 30.51 114.43 3 0 22.51-999 ?-999 ?-999 ? O1 SO4 B 291 mLEU~A 88 14.18 27.69 115.35 13.67 27.93 114.52 14.35 25.48 116.30 14.73 24.90 117.30 13.66 26.82 116.38 12.17 26.66 116.19 3 0 23.24-999 ?-999 ?-999 ? O4 SO4 A 291 mALA~A 89 14.55 24.99 115.10 14.16 25.54 114.36 16.69 23.87 115.45 17.22 22.91 116.03 15.29 23.75 114.90 15.33 23.38 113.42 2 0 20.38-999 ?-999 ?-999 ? O4 SO4 A 291 mLYS~A 90 17.30 25.04 115.26 16.77 25.71 114.75 18.64 25.23 117.30 19.54 24.66 117.91 18.64 25.28 115.78 19.22 26.62 115.31 2 0 22.58-999 ?-999 ?-999 ? O4 SO4 A 291s mGLU~A 91 17.64 25.84 117.91 17.02 26.33 117.29 17.53 24.36 119.84 18.24 24.05 120.81 17.46 25.79 119.34 16.12 26.42 119.68 2 0 25.42-999 ?-999 ?-999 ? O3 SO4 A 291 mILE~A 92 16.82 23.47 119.17 16.35 23.82 118.37 18.11 21.37 119.44 18.52 20.64 120.31 16.77 22.08 119.61 15.60 21.35 118.94 3 0 23.54-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL~A 93 18.80 21.63 118.33 18.33 22.23 117.69 21.12 21.53 119.22 21.69 20.73 119.96 20.14 21.07 118.12 20.65 21.46 116.70 3 0 22.52-999 ?-999 ?-999 ? O3 SO4 A 291 mGLU~A 94 21.25 22.85 119.34 20.67 23.37 118.72 21.86 23.11 121.72 22.74 23.14 122.57 22.16 23.49 120.29 22.02 25.02 120.20 2 0 -26.09-999 ?-999 ?-999 ? O3 SO4 A 291s mGLY~A 95 20.59 22.84 122.00 19.99 22.88 121.21 20.18 21.01 123.67 20.00 20.65 124.82 20.15 22.50 123.34-999.99-999.99-999.99 1 0 27.62-999 ?-999 ?-999 ? O3 SO4 A 291 mSER~A 96 20.39 20.15 122.68 20.56 20.58 121.79 21.67 18.19 123.53 22.70 18.86 123.46 20.38 18.70 122.91 20.17 17.95 121.61 2 0 25.89-999 ?-999 ?-999 ? O3 SO4 A 291 mASP.A 97 21.62 16.98 124.09 20.71 16.56 124.09 23.82 15.89 123.58 25.02 15.75 123.87 22.83 16.35 124.65 22.48 15.16 125.57 2 0 27.64-999 ?-999 ?-999 ? O3 SO4 A 291 mASP~A 98 23.31 15.62 122.37 22.33 15.77 122.32 23.75 15.95 119.98 22.95 15.50 119.17 24.12 15.15 121.24 23.89 13.65 121.04 2 0 24.81-999 ?-999 ?-999 ? O3 SO4 A 291 mPRO~A 99 24.31 17.16 119.84 25.00 17.39 120.53 24.04 17.44 117.38 23.19 17.66 116.52 23.91 18.06 118.75 24.91 19.22 118.88 3 0 23.29-999 ?-999 ?-999 ? O3 SO4 A 291 mPHE~A 100 25.10 16.68 117.17 25.70 16.57 117.96 24.20 15.12 115.52 23.67 15.19 114.42 25.34 16.08 115.88 26.68 15.37 115.90 3 0 21.11-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS~A 101 23.84 14.23 116.44 24.36 14.25 117.29 21.44 14.06 115.96 20.66 13.72 115.07 22.74 13.30 116.17 22.56 12.29 117.30 2 0 19.44-999 ?-999 ?-999 ? O3 SO4 A 291 mTHR~A 102 21.21 15.09 116.77 21.93 15.26 117.44 19.95 16.60 115.33 18.91 16.67 114.67 19.98 15.87 116.67 19.83 16.85 117.84 2 0 19.27-999 ?-999 ?-999 ? O3 SO4 A 291 mALA~A 103 21.10 17.10 114.90 21.86 17.03 115.56 20.88 16.71 112.46 20.24 17.06 111.47 21.21 17.71 113.56 22.58 18.31 113.34 2 0 17.69-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL~A 104 21.32 15.46 112.61 21.89 15.31 113.42 19.47 14.24 111.58 18.89 14.22 110.49 20.97 14.43 111.64 21.66 13.09 111.98 3 0 14.93-999 ?-999 ?-999 ? O3 SO4 A 291 mILE~A 105 18.84 14.12 112.75 19.43 14.20 113.56 16.66 15.05 112.16 15.78 14.85 111.34 17.41 13.88 112.83 16.99 13.72 114.28 3 0 14.47-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL~A 106 17.04 16.26 112.51 17.76 16.28 113.20 16.56 17.47 110.39 15.56 17.74 109.70 16.46 17.46 111.92 17.12 18.71 112.49 3 0 14.65-999 ?-999 ?-999 ? O3 SO4 A 291 mSER~A 107 17.74 17.16 109.86 18.47 16.96 110.52 16.94 16.12 107.72 16.48 16.34 106.59 17.92 17.12 108.40 19.36 16.77 108.04 2 0 12.01-999 ?-999 ?-999 ? O3 SO4 A 291 mILE~A 108 16.66 15.02 108.41 17.09 14.97 109.31 14.34 14.36 107.96 13.61 14.11 107.01 15.80 13.98 107.88 16.01 12.62 108.59 3 0 9.50-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL~A 109 13.90 14.96 109.07 14.61 15.27 109.70 11.91 16.52 109.10 10.73 16.68 109.01 12.45 15.11 109.27 11.99 14.67 110.69 3 0 10.98-999 ?-999 ?-999 ? O3 SO4 A 291 mGLY~A 110 12.76 17.53 109.10 13.72 17.28 109.06 11.19 19.25 108.10 10.15 19.88 108.39 12.25 18.92 109.15-999.99-999.99-999.99 1 0 12.82-999 ?-999 ?-999 ? O4 SO4 A 291 mASN~A 111 11.48 18.83 106.88 12.35 18.34 106.81 9.46 18.02 105.63 8.71 18.07 104.67 10.61 19.06 105.74 11.44 19.04 104.47 2 0 9.94-999 ?-999 ?-999 ? O3 SO4 A 290 mASN~A 112 9.33 17.10 106.59 10.07 17.10 107.26 7.05 16.79 107.41 5.96 16.29 107.37 8.19 16.19 106.64 8.56 14.83 107.24 2 0 9.93-999 ?-999 ?-999 ? O3 SO4 A 290 mPHE~A 113 7.32 17.89 108.10 8.29 18.15 108.05 5.07 19.06 108.03 5.20 19.50 106.90 6.32 18.65 108.85 7.05 19.86 109.42 3 0 12.90-999 ?-999 ?-999 ? O3 SO4 A 290 mASP.A 114 3.88 18.91 108.60 3.94 18.53 109.52 2.12 20.67 108.30 1.81 20.94 109.46 2.61 19.25 107.93 1.53 18.21 108.33 2 0 13.60-999 ?-999 ?-999 ? O3 SO4 A 290 mTYR.A 115 2.05 21.56 107.30 2.51 21.24 106.47 0.26 22.88 108.45 -0.38 23.90 108.68 1.38 22.87 107.41 0.82 23.28 106.04 3 0 15.36-999 ?-999 ?-999 ? O3 SO4 A 290 mVAL~A 122 1.72 30.15 115.74 2.15 30.55 116.55 1.77 28.20 114.28 1.90 27.36 115.18 1.10 29.57 114.56 1.20 30.55 113.31 3 0 24.38-999 ?-999 ?-999 ? O3 SO4 A 290 mVAL~A 123 2.24 28.01 113.04 2.09 28.77 112.41 4.22 26.57 113.44 4.76 25.46 113.47 2.92 26.80 112.66 3.27 26.85 111.15 3 0 20.77-999 ?-999 ?-999 ? O3 SO4 A 290 mGLU~A 124 4.73 27.63 114.07 4.16 28.45 114.01 5.91 26.71 116.02 6.83 25.93 116.30 6.02 27.59 114.77 6.49 29.01 115.14 2 0 22.20-999 ?-999 ?-999 ? O3 SO4 A 290 mGLU~A 125 4.80 26.82 116.75 4.15 27.50 116.40 4.36 24.54 117.57 4.90 23.66 118.23 4.57 26.00 117.95 3.37 26.52 118.76 2 0 24.30-999 ?-999 ?-999 ? O3 SO4 A 290 mGLU~A 126 3.59 24.29 116.51 3.27 25.11 116.04 4.55 22.15 115.69 4.74 20.99 116.06 3.28 22.91 116.09 2.26 22.91 114.94 2 0 21.67-999 ?-999 ?-999 ? O3 SO4 A 290 mPHE~A 127 5.41 22.81 114.93 5.09 23.72 114.67 7.60 21.90 115.72 8.35 20.92 115.71 6.70 22.25 114.52 7.44 23.22 113.57 3 0 19.30-999 ?-999 ?-999 ? O3 SO4 A 290 mARG~A 128 7.55 22.71 116.77 6.95 23.50 116.65 7.91 21.06 118.58 8.76 20.28 119.01 8.31 22.42 117.98 8.14 23.55 118.99 2 0 22.46-999 ?-999 ?-999 ? O3 SO4 A 290 mASP~A 129 6.60 20.79 118.56 6.04 21.53 118.19 6.46 18.38 118.10 6.89 17.32 118.54 6.05 19.53 119.04 4.52 19.63 119.18 2 0 22.89-999 ?-999 ?-999 ? O3 SO4 A 290 mPHE~A 130 6.34 18.61 116.79 6.01 19.53 116.56 8.10 17.14 115.94 8.39 15.94 115.96 6.66 17.61 115.81 6.43 18.20 114.43 3 0 19.18-999 ?-999 ?-999 ? O3 SO4 A 291 mLEU~A 131 8.99 18.10 116.03 8.60 19.02 116.10 10.81 17.20 117.37 11.58 16.24 117.37 10.41 17.84 116.04 11.17 19.13 115.79 3 0 18.49-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS~A 132 10.27 17.69 118.48 9.73 18.52 118.35 9.98 15.59 119.81 10.58 14.75 120.47 10.50 17.04 119.78 9.91 17.85 120.95 2 0 21.67-999 ?-999 ?-999 ? O3 SO4 A 291 mARG~A 133 8.89 15.30 119.10 8.48 16.09 118.65 9.28 13.05 118.16 9.58 11.92 118.56 8.36 13.94 119.01 6.92 13.95 118.49 2 0 20.66-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS~A 134 9.77 13.56 117.03 9.48 14.49 116.82 11.96 12.45 116.89 12.48 11.35 116.75 10.66 12.76 116.18 10.94 13.43 114.83 2 0 17.27-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL~A 135 12.47 13.40 117.66 11.96 14.26 117.66 13.47 12.07 119.52 14.36 11.24 119.76 13.69 13.15 118.44 14.25 14.44 119.10 3 0 19.33-999 ?-999 ?-999 ? O3 SO4 A 291 mGLN~A 136 12.29 12.05 120.15 11.65 12.78 119.90 11.97 9.63 120.46 12.45 8.67 121.05 12.00 11.00 121.12 10.67 11.23 121.84 2 0 21.90-999 ?-999 ?-999 ? O3 SO4 A 291 mGLU~A 137 11.40 9.54 119.26 11.01 10.40 118.93 12.75 7.82 118.14 13.09 6.64 118.25 11.34 8.29 118.53 10.45 8.46 117.30 2 0 19.53-999 ?-999 ?-999 ? O3 SO4 A 291 mGLY~A 138 13.57 8.77 117.70 13.16 9.68 117.64 15.10 7.69 116.06 14.12 7.34 115.41 14.95 8.49 117.33-999.99-999.99-999.99 1 0 18.26-999 ?-999 ?-999 ? O3 SO4 A 291 mLEU.A 139 16.35 7.38 115.73 17.03 7.70 116.40 16.55 5.14 114.73 17.01 4.62 115.73 16.71 6.66 114.52 18.15 7.03 114.16 3 0 16.11-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS.A 140 15.88 4.44 113.82 15.45 4.97 113.09 17.17 2.43 113.59 17.57 1.42 114.15 15.80 2.99 113.92 14.73 2.43 112.99 2 0 16.72-999 ?-999 ?-999 ? O3 SO4 A 291 mILE^A 141 17.87 3.07 112.65 17.36 3.75 112.14 20.06 4.05 112.71 19.83 5.09 112.08 19.27 2.78 112.41 19.51 2.31 110.99 3 0 16.41-999 ?-999 ?-999 ? O3 SO4 A 291 mASN^A 142 20.99 3.93 113.65 21.18 2.99 113.92 23.19 4.93 114.16 23.82 4.59 115.14 21.68 5.07 114.25 21.23 5.22 115.71 2 0 17.98-999 ?-999 ?-999 ? O3 SO4 A 291 mASP~A 143 23.76 5.21 113.00 23.10 5.46 112.28 25.81 6.57 112.89 26.83 6.87 112.25 25.21 5.16 112.79 25.53 4.58 111.41 2 0 18.74-999 ?-999 ?-999 ? O3 SO4 A 291 mTHR~A 144 25.20 7.43 113.69 24.44 7.05 114.23 27.02 9.01 114.33 27.71 9.94 113.93 25.64 8.82 113.74 24.66 9.74 114.51 2 0 19.00-999 ?-999 ?-999 ? O3 SO4 A 291 mGLU~A 145 27.43 8.14 115.25 26.78 7.42 115.49 29.86 7.96 114.83 30.91 8.60 114.81 28.76 8.28 115.84 28.93 7.43 117.10 2 0 22.67-999 ?-999 ?-999 ? O3 SO4 A 291 mARG~A 146 29.61 6.97 114.00 28.78 6.46 114.20 30.50 7.81 111.88 31.56 8.17 111.34 30.50 6.67 112.91 30.06 5.36 112.27 2 0 22.18-999 ?-999 ?-999 ? O3 SO4 A 291 mILE~A 147 29.33 8.37 111.58 28.54 7.97 112.05 30.11 10.66 111.15 30.91 11.27 110.41 29.26 9.50 110.63 27.81 10.00 110.40 3 0 19.48-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS~A 148 29.93 10.96 112.43 29.23 10.42 112.89 32.20 11.72 112.92 32.96 12.63 112.62 30.70 12.00 113.07 30.32 12.09 114.55 2 0 22.11-999 ?-999 ?-999 ? O3 SO4 A 291 mGLU~A 149 32.60 10.47 113.13 31.86 9.84 113.35 34.57 10.39 111.66 35.60 11.04 111.52 34.01 10.08 113.04 34.17 8.58 113.28 2 0 24.73-999 ?-999 ?-999 ? O3 SO4 A 291 mLEU~A 150 33.86 9.93 110.63 33.00 9.49 110.89 34.23 11.50 108.75 34.83 11.79 107.71 34.31 10.08 109.26 33.48 9.17 108.34 3 0 23.10-999 ?-999 ?-999 ? O3 SO4 A 291 mSER~A 151 33.50 12.37 109.45 33.08 11.99 110.27 34.65 14.60 109.18 34.69 15.75 108.74 33.36 13.76 109.03 32.19 14.42 109.77 2 0 22.35-999 ?-999 ?-999 ? O3 SO4 A 291 mSER.A 152 35.70 14.03 109.76 35.53 13.13 110.16 37.65 14.87 108.42 38.49 15.75 108.23 36.99 14.71 109.81 37.93 13.97 110.74 2 0 26.07-999 ?-999 ?-999 ? O3 SO4 A 291 mGLY.A 153 37.28 14.04 107.46 36.55 13.40 107.72 37.23 15.05 105.15 36.53 15.99 105.55 37.91 14.09 106.13-999.99-999.99-999.99 1 0 25.55-999 ?-999 ?-999 ? O1 SO4 A 291 mLYS^A 154 37.46 14.81 103.86 38.11 14.07 103.70 35.38 15.01 102.64 35.21 13.83 102.35 36.80 15.56 102.78 37.58 15.41 101.45 2 0 23.68-999 ?-999 ?-999 ? O1 SO4 B 291 mVAL^A 155 34.37 15.85 102.88 34.64 16.81 103.02 32.21 15.97 101.76 32.35 17.15 101.43 33.00 15.40 102.93 32.32 15.79 104.28 3 0 20.14-999 ?-999 ?-999 ? O1 SO4 A 291 mVAL^A 156 31.38 15.14 101.15 31.46 14.19 101.45 29.02 15.40 100.60 28.62 14.29 100.98 30.45 15.59 100.12 30.67 14.84 98.81 3 0 17.11-999 ?-999 ?-999 ? O1 SO4 A 291 mTYR^A 157 28.26 16.48 100.58 28.70 17.30 100.21 25.94 16.54 99.87 25.80 17.57 99.23 26.90 16.46 101.07 26.71 17.63 102.03 3 0 14.36-999 ?-999 ?-999 ? O1 SO4 A 291 mLEU^A 158 25.27 15.43 99.60 25.43 14.69 100.26 22.96 15.52 98.93 22.36 14.69 99.58 24.38 15.30 98.46 24.57 13.92 97.84 3 0 11.09-999 ?-999 ?-999 ? O1 SO4 A 291 mTHR.A 159 22.41 16.67 98.56 22.99 17.21 97.95 19.95 16.38 98.28 20.16 15.56 97.42 21.09 17.09 99.00 20.94 18.58 98.79 2 0 9.36-999 ?-999 ?-999 ? O1 SO4 A 291 mASP.A 160 18.72 16.72 98.68 18.70 17.37 99.44 16.55 17.34 97.74 16.77 18.03 96.75 17.51 16.18 98.05 16.92 15.09 98.94 2 0 -5.87-999 ?-999 ?-999 ? O4 SO4 A 291s mASN.A 161 15.55 17.60 98.59 15.59 17.09 99.45 14.76 20.03 98.73 15.56 20.27 99.64 14.51 18.58 98.26 13.14 18.10 98.78 2 0 -5.94-999 ?-999 ?-999 ? O1 SO4 A 290s mALA.A 162 14.09 20.98 98.09 13.72 20.70 97.20 13.15 22.18 99.97 12.56 21.15 100.28 13.91 22.30 98.64 13.17 23.16 97.68 2 0 8.28-999 ?-999 ?-999 ? O1 SO4 A 290 mGLY~A 163 13.22 23.23 100.78 13.59 24.05 100.34 13.79 22.37 103.02 14.44 22.89 103.93 12.80 23.17 102.19-999.99-999.99-999.99 1 0 10.50-999 ?-999 ?-999 ? O3 SO4 A 290 mGLU~A 164 13.89 21.09 102.70 13.27 20.79 101.97 16.23 20.78 103.40 16.94 20.65 104.38 14.81 20.20 103.37 14.78 18.84 102.67 2 0 9.50-999 ?-999 ?-999 ? O4 SO4 A 291 mILE~A 165 16.64 21.46 102.34 15.94 21.59 101.63 18.30 23.00 103.34 19.45 23.17 103.73 18.00 21.95 102.27 18.33 22.48 100.84 3 0 11.49-999 ?-999 ?-999 ? O4 SO4 A 291 mPHE~A 166 17.29 23.73 103.79 16.44 23.61 103.28 17.79 23.82 106.22 18.68 24.21 106.98 17.44 24.61 104.95 16.18 25.44 105.19 3 0 14.61-999 ?-999 ?-999 ? O4 SO4 A 291 mPHE~A 167 17.11 22.70 106.43 16.40 22.51 105.76 18.79 21.20 107.42 19.52 21.07 108.38 17.42 21.85 107.58 16.31 20.82 107.83 3 0 14.06-999 ?-999 ?-999 ? O4 SO4 A 291 mASP~A 168 19.16 20.86 106.18 18.48 21.02 105.47 21.61 21.24 106.42 22.66 20.78 106.86 20.49 20.29 105.94 20.70 19.96 104.45 2 0 13.42-999 ?-999 ?-999 ? O4 SO4 A 291 mTHR~A 169 21.39 22.55 106.37 20.47 22.83 106.07 22.93 23.26 108.20 24.09 23.45 108.50 22.47 23.48 106.76 22.10 24.95 106.60 2 0 16.73-999 ?-999 ?-999 ? O1 SO4 B 291 mLEU~A 170 22.01 22.85 109.08 21.09 22.76 108.71 23.36 21.42 110.55 24.34 21.53 111.29 22.35 22.55 110.46 21.10 22.19 111.26 3 0 18.54-999 ?-999 ?-999 ? O4 SO4 A 291 mLEU~A 171 23.14 20.35 109.80 22.30 20.38 109.26 25.41 19.67 109.14 26.48 19.20 109.53 24.09 19.25 109.81 23.50 18.03 109.11 3 0 17.23-999 ?-999 ?-999 ? O3 SO4 A 291 mMETA 172 25.34 20.53 108.14 24.41 20.82 107.90 27.41 21.80 108.43 28.61 21.63 108.42 26.55 21.01 107.47 26.22 21.85 106.24 2 0 18.55-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS~A 173 26.81 22.64 109.26 25.82 22.72 109.12 28.26 22.43 111.25 29.42 22.64 111.58 27.57 23.38 110.28 26.67 24.34 111.06 2 0 -19.36-999 ?-999 ?-999 ? O1 SO4 B 291s mGLU~A 174 27.56 21.39 111.69 26.62 21.35 111.35 29.31 19.71 111.93 30.39 19.57 112.54 28.14 20.41 112.60 27.09 19.38 113.02 2 0 22.06-999 ?-999 ?-999 ? O3 SO4 A 291 mILE~A 175 29.10 19.30 110.69 28.17 19.46 110.35 31.33 19.65 109.72 32.50 19.27 109.82 30.16 18.67 109.90 29.64 18.17 108.53 3 0 21.32-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS~A 176 30.99 20.92 109.51 30.01 21.09 109.54 32.92 22.17 110.48 34.05 22.61 110.31 31.98 21.96 109.27 31.27 23.26 108.85 2 0 20.41-999 ?-999 ?-999 ? O1 SO4 B 291 mARG~A 177 32.49 21.80 111.69 31.54 21.51 111.71 34.58 20.86 112.79 35.56 21.06 113.49 33.37 21.83 112.86 32.59 21.51 114.13 2 0 -23.61-999 ?-999 ?-999 ? O1 SO4 B 291s mARG.A 178 34.50 19.83 111.95 33.73 19.86 111.32 36.24 18.54 110.64 37.34 18.02 110.63 35.50 18.74 111.96 34.84 17.38 112.36 2 0 25.56-999 ?-999 ?-999 ? O1 SO4 B 291 mCYH.A 179 35.62 18.90 109.53 34.87 19.55 109.65 37.21 19.13 107.61 37.38 20.31 107.87 36.06 18.37 108.24 34.88 18.30 107.27 2 0 23.71-999 ?-999 ?-999 ? O1 SO4 B 291 mGLU.A 180 37.99 18.43 106.79 37.82 17.45 106.80 38.34 19.94 104.90 38.83 21.01 104.58 39.00 19.07 105.96 39.87 18.01 105.26 2 0 23.55-999 ?-999 ?-999 ? O1 SO4 B 291 mLYS^A 181 37.21 19.48 104.38 36.88 18.64 104.80 35.08 19.69 103.16 34.79 18.51 103.36 36.52 20.18 103.29 37.25 19.91 101.97 2 0 20.17-999 ?-999 ?-999 ? O1 SO4 B 291 mLEU^A 182 34.17 20.61 102.81 34.54 21.53 102.69 32.30 20.72 101.24 32.37 21.91 100.89 32.77 20.27 102.62 31.89 20.88 103.70 3 0 18.01-999 ?-999 ?-999 ? O1 SO4 B 291 mTHR^A 183 31.83 19.76 100.45 31.87 18.85 100.85 29.80 19.67 99.09 29.41 18.54 99.39 31.29 20.03 99.12 32.11 19.29 98.03 2 0 16.40-999 ?-999 ?-999 ? O1 SO4 B 291 mALA^A 184 28.95 20.64 98.79 29.38 21.54 98.68 27.22 20.15 97.15 27.82 20.82 96.27 27.52 20.38 98.63 26.68 21.54 99.15 2 0 15.00-999 ?-999 ?-999 ? O1 SO4 B 291 mVAL^A 185 26.31 19.21 96.89 25.98 18.74 97.70 24.32 19.01 95.45 23.59 18.45 96.25 25.84 18.91 95.55 26.26 17.49 95.12 3 0 14.07-999 ?-999 ?-999 ? O1 SO4 A 291 mVAL^A 186 23.87 19.75 94.45 24.59 20.14 93.88 22.17 19.66 92.76 23.06 19.28 92.00 22.46 19.98 94.21 22.05 21.46 94.46 3 0 12.44-999 ?-999 ?-999 ? O1 SO4 A 291 mARG.A 187 20.93 19.82 92.34 20.27 20.15 93.02 20.95 20.71 90.05 20.68 21.86 90.39 20.64 19.52 90.94 19.20 19.03 90.73 2 0 11.57-999 ?-999 ?-999 ? O1 SO4 A 290 mGLY.A 188 21.49 20.39 88.87 21.63 19.41 88.74 20.63 21.99 87.17 20.70 23.08 86.61 21.84 21.40 87.87-999.99-999.99-999.99 1 0 13.98-999 ?-999 ?-999 ? O2 SO4 B 291 mARG.A 189 19.50 21.28 87.17 19.61 20.36 87.56 17.10 21.40 87.51 17.20 20.36 88.17 18.24 21.84 86.63 17.97 21.39 85.18 2 0 12.95-999 ?-999 ?-999 ? O1 SO4 A 290 mPRO.A 190 16.00 22.17 87.53 16.02 23.01 87.00 14.34 20.34 87.85 14.23 20.09 86.65 14.88 21.69 88.34 13.82 22.79 88.18 3 0 9.97-999 ?-999 ?-999 ? O1 SO4 A 290 mILE.A 191 14.06 19.46 88.79 14.39 19.71 89.71 12.63 17.91 89.79 13.22 17.96 90.88 13.35 18.25 88.50 14.28 17.12 88.00 3 0 7.52-999 ?-999 ?-999 ? O1 SO4 A 290 mILE.A 192 11.33 17.66 89.67 11.01 17.55 88.73 10.81 18.61 91.88 11.07 19.74 91.50 10.44 17.56 90.82 10.33 16.10 91.32 3 0 -4.56-999 ?-999 ?-999 ? O1 SO4 A 290s mSER.A 193 10.81 18.26 93.17 10.63 17.29 93.33 12.51 19.36 94.63 12.82 19.98 95.65 11.04 19.25 94.23 10.21 18.90 95.46 2 0 -3.67-999 ?-999 ?-999 ? O1 SO4 A 290s mASP.A 194 13.40 18.77 93.82 13.03 18.36 92.99 15.39 20.17 94.26 15.02 21.08 93.49 14.81 18.76 94.16 15.62 17.96 93.14 2 0 5.36-999 ?-999 ?-999 ? O1 SO4 A 290 mALA.A 195 16.28 20.34 95.24 16.41 19.53 95.81 17.90 21.81 94.28 18.52 20.89 93.80 16.98 21.59 95.44 17.77 21.57 96.76 2 0 8.78-999 ?-999 ?-999 ? O1 SO4 A 290 mTHR~A 196 17.95 23.05 93.82 17.30 23.66 94.27 19.80 24.46 93.39 19.72 24.76 94.57 18.83 23.48 92.76 18.02 24.23 91.68 2 0 11.62-999 ?-999 ?-999 ? O1 SO4 A 290 mILE~A 197 20.70 24.98 92.61 20.64 24.71 91.65 21.07 27.15 93.77 21.61 27.69 94.72 21.69 25.88 93.16 22.78 26.18 92.09 3 0 9.09-999 ?-999 ?-999 ? O2 SO4 B 291 mGLU~A 198 19.93 27.62 93.25 19.59 27.10 92.47 18.68 28.50 95.18 18.77 29.32 96.09 19.26 28.79 93.80 18.19 29.27 92.82 2 0 8.08-999 ?-999 ?-999 ? O3 SO4 B 291 mASP~A 199 18.13 27.31 95.36 18.05 26.77 94.52 18.83 26.83 97.69 18.67 27.18 98.86 17.69 26.84 96.69 17.11 25.42 96.60 2 0 11.11-999 ?-999 ?-999 ? O3 SO4 B 291 mALA~A 200 20.01 26.44 97.22 20.01 26.21 96.24 21.65 27.76 98.43 22.10 27.98 99.55 21.19 26.37 98.05 22.30 25.62 97.34 2 0 9.94-999 ?-999 ?-999 ? O1 SO4 B 291 mARG~A 201 21.53 28.71 97.51 21.22 28.40 96.61 20.83 30.66 98.82 21.20 31.26 99.78 21.86 30.11 97.86 21.96 31.02 96.65 2 0 -6.63-999 ?-999 ?-999 ? O1 SO4 B 291s mLEU~A 202 19.55 30.40 98.63 19.35 29.87 97.80 18.86 30.40 100.99 18.75 31.17 101.92 18.56 30.88 99.58 17.16 30.46 99.18 3 0 9.26-999 ?-999 ?-999 ? O1 SO4 B 291 mALA~A 203 19.29 29.14 101.12 19.36 28.65 100.25 21.03 28.86 102.90 21.40 28.46 104.00 19.61 28.54 102.41 19.42 27.04 102.33 2 0 11.46-999 ?-999 ?-999 ? O1 SO4 B 291 mARG~A 204 21.81 29.57 102.09 21.39 29.77 101.21 24.13 28.85 102.55 25.16 28.95 103.21 23.15 30.00 102.46 23.12 30.83 103.75 2 0 9.34-999 ?-999 ?-999 ? O1 SO4 B 291 mVAL~A 205 23.84 27.78 101.82 22.92 27.82 101.42 26.11 27.09 101.05 27.16 26.57 101.46 24.76 26.65 101.61 24.16 25.65 100.64 3 0 10.63-999 ?-999 ?-999 ? O1 SO4 B 291 mASP~A 206 26.10 28.05 100.13 25.18 28.35 99.86 28.18 29.38 100.59 29.32 29.69 100.28 27.32 28.62 99.58 27.02 29.53 98.36 2 0 8.01-999 ?-999 ?-999 ? O1 SO4 B 291 mLYS~A 207 27.65 29.67 101.78 26.70 29.37 101.88 28.97 29.39 103.84 29.87 29.72 104.61 28.41 30.36 102.83 27.52 31.38 103.55 2 0 9.66-999 ?-999 ?-999 ? O1 SO4 B 291 mILE~A 208 28.41 28.19 103.85 27.72 28.04 103.14 29.76 26.19 104.19 30.79 25.89 104.77 28.78 27.19 104.82 27.54 26.49 105.32 3 0 13.02-999 ?-999 ?-999 ? O1 SO4 B 291 mALA~A 209 29.43 25.71 103.00 28.59 26.09 102.62 31.34 25.38 101.58 31.21 26.53 101.20 30.24 24.70 102.33 29.36 23.90 101.38 2 0 13.45-999 ?-999 ?-999 ? O1 SO4 B 291 mASP.A 210 32.44 24.67 101.39 32.38 23.73 101.73 33.44 25.20 99.22 34.00 26.01 98.51 33.63 25.20 100.73 34.82 24.35 101.13 2 0 13.91-999 ?-999 ?-999 ? O1 SO4 B 291 mGLU^A 211 32.61 24.29 98.72 32.24 23.65 99.39 30.85 23.89 97.09 30.27 23.14 97.88 32.31 24.26 97.29 33.22 23.30 96.55 2 0 12.76-999 ?-999 ?-999 ? O1 SO4 B 291 mLEU^A 212 30.24 24.41 96.04 30.83 24.98 95.47 28.73 23.71 94.33 29.05 24.49 93.43 28.83 24.15 95.77 28.01 25.42 96.01 3 0 10.92-999 ?-999 ?-999 ? O2 SO4 B 291 mLEU^A 213 28.31 22.46 94.11 27.96 22.00 94.93 27.02 21.26 92.37 26.09 21.10 93.19 28.36 21.85 92.79 29.43 20.75 92.74 3 0 12.51-999 ?-999 ?-999 ? O2 SO4 B 291 mTHR^A 214 26.92 20.91 91.09 27.72 21.10 90.52 25.95 18.87 90.16 27.10 18.47 90.02 25.70 20.29 90.60 25.07 21.03 89.42 2 0 13.89-999 ?-999 ?-999 ? O2 SO4 B 291 mASN.A 215 24.87 18.13 89.98 24.02 18.57 90.26 24.78 16.79 87.91 24.60 15.75 87.29 24.93 16.78 89.43 23.91 15.83 90.10 2 0 14.26-999 ?-999 ?-999 ? O1 SO4 A 291 mGLY.A 216 24.85 17.97 87.31 24.90 18.74 87.95 23.51 18.58 85.33 22.97 19.58 85.78 24.87 18.13 85.86-999.99-999.99-999.99 1 0 16.90-999 ?-999 ?-999 ? O1 SO4 A 291 mLYS.A 217 22.94 17.80 84.42 23.48 16.98 84.21 20.47 17.94 84.73 19.33 18.05 84.29 21.67 18.11 83.79 21.44 17.19 82.57 2 0 15.43-999 ?-999 ?-999 ? CL CL A 289 mGLY.A 218 20.69 17.65 86.01 21.64 17.44 86.23 18.77 16.39 86.97 17.57 16.42 86.70 19.59 17.66 86.97-999.99-999.99-999.99 1 0 12.28-999 ?-999 ?-999 ? O1 SO4 A 290 mALA.A 219 19.42 15.28 87.27 20.39 15.42 87.44 18.19 13.77 88.74 18.67 14.31 89.73 18.78 13.98 87.35 19.80 12.90 87.05 2 0 11.00-999 ?-999 ?-999 ? O1 SO4 A 291 mILE.A 220 17.15 12.96 88.79 16.69 12.81 87.91 17.83 11.40 90.42 18.33 10.64 89.59 16.73 12.36 90.03 15.39 11.60 89.86 3 0 7.45-999 ?-999 ?-999 ? O1 SO4 A 291 mGLY.A 221 18.24 11.46 91.68 17.74 12.09 92.27 20.65 11.07 91.48 20.88 12.25 91.24 19.35 10.64 92.11-999.99-999.99-999.99 1 0 7.01-999 ?-999 ?-999 ? O1 SO4 A 291 mILE.A 222 21.52 10.11 91.21 21.23 9.19 91.50 22.84 9.55 89.33 22.55 8.39 89.38 22.77 10.40 90.56 23.95 10.08 91.45 3 0 10.64-999 ?-999 ?-999 ? O1 SO4 A 291 mILE~A 223 23.21 10.17 88.22 23.21 11.17 88.28 25.02 9.78 86.70 25.33 10.90 86.28 23.58 9.43 87.02 22.67 9.74 85.84 3 0 13.69-999 ?-999 ?-999 ? O1 SO4 A 291 mMETA 224 25.90 8.81 86.91 25.48 7.93 87.13 27.74 9.65 85.48 28.49 10.63 85.47 27.35 9.00 86.82 28.05 7.65 87.01 2 0 16.66-999 ?-999 ?-999 ? O1 SO4 A 291 mASP~A 225 27.17 9.15 84.38 26.58 8.36 84.56 27.13 11.23 82.93 27.72 11.90 82.08 27.38 9.71 83.03 26.50 8.98 82.00 2 0 17.74-999 ?-999 ?-999 ? CL CL A 289 mGLU~A 226 26.30 11.79 83.80 25.99 11.18 84.53 26.66 14.13 84.55 26.47 15.34 84.43 25.89 13.18 83.67 24.40 13.31 83.99 2 0 16.96-999 ?-999 ?-999 ? CL CL A 289 mLEU~A 227 27.50 13.60 85.44 27.60 12.60 85.39 29.19 15.31 85.69 29.90 14.83 84.82 28.20 14.44 86.40 28.96 13.57 87.40 3 0 17.79-999 ?-999 ?-999 ? O1 SO4 A 291 mPRO~A 228 29.26 16.60 86.05 28.50 16.94 86.61 31.67 16.84 86.18 31.65 16.19 87.24 30.39 17.42 85.61 30.14 18.80 86.22 3 0 18.60-999 ?-999 ?-999 ? O2 SO4 B 291 mASP~A 229 32.78 17.07 85.50 32.68 17.62 84.67 34.38 16.94 87.41 34.81 16.10 88.19 34.04 16.52 85.97 35.15 16.86 84.99 2 0 20.50-999 ?-999 ?-999 ? O2 SO4 B 291 mGLU~A 230 34.17 18.22 87.76 33.80 18.79 87.04 33.73 17.86 90.18 34.31 17.42 91.17 34.48 18.70 89.12 34.19 20.21 89.28 2 0 18.04-999 ?-999 ?-999 ? O2 SO4 B 291 mTHR~A 231 32.45 17.60 89.93 32.14 17.95 89.05 31.97 15.39 91.01 31.93 14.81 92.09 31.60 16.86 90.88 30.14 16.91 90.48 2 0 18.26-999 ?-999 ?-999 ? O2 SO4 B 291 mARG~A 232 32.30 14.79 89.88 32.27 15.38 89.07 33.95 13.22 90.66 34.05 12.29 91.47 32.67 13.40 89.85 32.90 12.99 88.41 2 0 19.86-999 ?-999 ?-999 ? O1 SO4 A 291 mLYS~A 233 34.92 14.10 90.44 34.70 14.78 89.74 35.89 14.20 92.69 36.40 13.41 93.49 36.18 14.06 91.17 37.13 15.17 90.68 2 0 22.64-999 ?-999 ?-999 ? O2 SO4 B 291 mALA~A 234 35.07 15.16 93.07 34.69 15.72 92.32 34.15 14.13 95.10 34.46 13.79 96.23 34.76 15.37 94.47 33.82 16.57 94.63 2 0 20.89-999 ?-999 ?-999 ? O2 SO4 B 291 mLEU~A 235 33.24 13.47 94.38 33.01 13.91 93.52 33.70 11.10 95.02 33.73 10.42 96.05 32.66 12.21 94.86 31.55 11.73 93.92 3 0 18.54-999 ?-999 ?-999 ? O1 SO4 A 291 mGLU~A 236 34.56 10.91 94.02 34.46 11.55 93.25 36.54 10.08 95.26 36.95 9.14 95.94 35.56 9.84 94.09 36.39 9.65 92.79 2 0 21.51-999 ?-999 ?-999 ? O1 SO4 A 291 mGLU~A 237 36.95 11.34 95.46 36.48 12.01 94.89 37.46 11.86 97.88 38.24 11.97 98.84 38.00 11.69 96.45 38.76 12.95 96.01 2 0 23.74-999 ?-999 ?-999 ? O1 SO4 A 291 mALA~A 238 36.12 11.91 98.00 35.62 11.83 97.14 35.91 10.99 100.28 36.00 9.82 99.93 35.47 12.06 99.30 33.95 12.01 99.15 2 0 21.35-999 ?-999 ?-999 ? O1 SO4 A 291 mASP.A 239 36.17 11.41 101.51 36.24 12.40 101.60 34.97 10.08 103.22 34.86 9.07 103.91 36.34 10.48 102.62 37.31 11.08 103.64 2 0 22.79-999 ?-999 ?-999 ? O1 SO4 A 291 mLEU^A 240 33.92 10.86 102.93 34.17 11.69 102.41 31.57 11.23 102.42 31.71 12.42 102.18 32.55 10.52 103.32 32.26 10.94 104.77 3 0 19.37-999 ?-999 ?-999 ? O1 SO4 A 291 mILE^A 241 30.59 10.49 101.91 30.70 9.50 102.03 28.25 11.04 102.18 27.96 10.01 102.78 29.45 11.07 101.22 29.10 10.30 99.96 3 0 15.77-999 ?-999 ?-999 ? O1 SO4 A 291 mVAL^A 242 27.57 12.17 102.31 28.02 12.96 101.89 25.21 12.40 101.97 25.20 13.38 101.22 26.29 12.24 103.02 26.26 13.40 103.99 3 0 13.43-999 ?-999 ?-999 ? O3 SO4 A 291 mALA^A 243 24.31 11.43 101.91 24.39 10.75 102.64 21.90 11.41 101.49 21.58 10.61 102.35 23.29 11.38 100.87 23.47 10.13 100.06 2 0 9.85-999 ?-999 ?-999 ? O1 SO4 A 291 mLYS^A 244 21.08 12.32 101.01 21.45 12.84 100.24 18.71 11.81 100.72 18.76 11.92 99.51 19.74 12.52 101.57 19.37 14.01 101.61 2 0 6.90-999 ?-999 ?-999 ? O3 SO4 A 291 mGLY~A 245 17.81 11.09 101.38 18.04 10.92 102.34 16.67 9.31 99.95 17.75 8.74 99.69 16.59 10.59 100.75-999.99-999.99-999.99 1 0 -3.45-999 ?-999 ?-999 ? O3 SO4 A 291s mMETA 246 15.51 8.89 99.47 14.77 9.56 99.57 15.97 7.42 97.50 16.60 6.39 97.24 15.35 7.58 98.87 13.87 7.26 98.78 2 0 -3.66-999 ?-999 ?-999 ? O3 SO4 A 291s mALA~A 247 15.81 8.41 96.61 15.31 9.21 96.93 17.90 8.18 95.34 18.50 7.38 94.63 16.37 8.26 95.28 15.91 9.39 94.38 2 0 -3.84-999 ?-999 ?-999 ? O1 SO4 A 291s mASN~A 248 18.53 8.98 96.19 17.94 9.61 96.70 20.45 7.60 96.87 21.45 7.05 96.39 19.97 8.94 96.36 20.43 10.07 97.26 2 0 6.09-999 ?-999 ?-999 ? O1 SO4 A 291 mTYR~A 249 19.72 7.07 97.84 18.96 7.63 98.15 19.93 4.68 97.29 20.83 3.84 97.13 20.05 5.76 98.37 19.14 5.44 99.56 3 0 7.94-999 ?-999 ?-999 ? O1 SO4 A 291 mGLU~A 250 18.86 4.72 96.53 18.23 5.48 96.70 19.69 3.80 94.40 20.01 2.81 93.80 18.66 3.70 95.52 17.23 3.73 94.99 2 0 8.65-999 ?-999 ?-999 ? O1 SO4 A 291 mCYH~A 251 20.23 4.99 94.12 19.86 5.76 94.64 22.65 4.69 93.64 23.45 4.18 92.88 21.29 5.10 93.11 21.40 6.52 92.59 2 0 9.95-999 ?-999 ?-999 ? O1 SO4 A 291 mLEU~A 252 22.95 4.95 94.90 22.18 5.26 95.46 24.57 3.56 96.24 25.69 3.37 96.66 24.32 4.80 95.38 24.75 6.04 96.12 3 0 11.92-999 ?-999 ?-999 ? O1 SO4 A 291 mSER~A 253 23.57 2.72 96.47 22.67 3.08 96.21 24.28 0.34 96.07 25.41 -0.15 96.15 23.81 1.39 97.07 22.53 0.93 97.78 2 0 13.55-999 ?-999 ?-999 ? O1 SO4 A 291 mLEU.A 257 31.06 3.81 95.46 30.85 2.97 94.97 31.14 4.90 97.68 30.02 4.90 98.15 31.35 5.05 96.18 30.46 6.18 95.68 3 0 18.11-999 ?-999 ?-999 ? O1 SO4 A 291 mLYS.A 258 32.21 4.81 98.44 33.07 4.96 97.96 33.29 5.12 100.57 34.35 5.22 99.99 32.10 4.51 99.85 32.15 2.99 100.04 2 0 19.20-999 ?-999 ?-999 ? O1 SO4 A 291 mPRO.A 259 33.15 5.44 101.87 33.99 5.84 102.23 30.93 6.29 102.47 31.22 7.45 102.18 31.99 5.26 102.72 32.54 5.45 104.13 3 0 19.50-999 ?-999 ?-999 ? O1 SO4 A 291 mILE^A 260 29.69 5.86 102.64 29.62 4.92 102.95 27.57 6.55 103.53 27.41 5.47 104.10 28.55 6.70 102.37 27.94 6.30 101.00 3 0 15.88-999 ?-999 ?-999 ? O1 SO4 A 291 mALA^A 261 26.95 7.67 103.91 27.29 8.49 103.44 24.57 8.13 104.29 24.44 9.21 103.73 25.89 7.71 104.92 26.25 8.70 105.99 2 0 13.96-999 ?-999 ?-999 ? O3 SO4 A 291 mPHE^A 262 23.57 7.27 104.41 23.80 6.43 104.90 21.33 8.01 105.00 21.06 7.27 105.95 22.25 7.52 103.88 21.71 6.22 103.27 3 0 10.40-999 ?-999 ?-999 ? O3 SO4 A 291 mLEU^A 263 20.89 9.26 104.89 21.25 9.76 104.10 18.62 9.99 105.13 18.51 10.72 104.15 19.96 9.84 105.85 20.44 11.20 106.40 3 0 9.27-999 ?-999 ?-999 ? O3 SO4 A 291 mLEU^A 264 17.61 9.30 105.63 17.81 8.83 106.49 15.25 8.66 105.91 15.54 8.04 106.95 16.33 9.24 104.99 16.45 8.38 103.74 3 0 6.56-999 ?-999 ?-999 ? O3 SO4 A 291 mTHR^A 265 14.00 8.85 105.50 13.91 9.53 104.77 12.45 7.12 105.05 12.40 7.43 103.85 12.88 8.12 106.07 11.70 9.04 106.38 2 0 7.31-999 ?-999 ?-999 ? O3 SO4 A 291 mALA.A 266 12.18 5.90 105.51 12.32 5.78 106.49 10.21 5.04 104.41 9.39 4.52 105.16 11.71 4.85 104.63 11.98 3.49 105.25 2 0 8.14-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS.A 267 9.85 5.79 103.38 10.61 6.13 102.82 7.70 4.99 102.31 6.49 5.07 102.20 8.45 6.07 103.12 8.29 7.45 102.48 2 0 7.85-999 ?-999 ?-999 ? O3 SO4 A 291 mCYH~A 268 8.41 3.98 101.77 9.39 4.04 101.97 8.30 1.53 101.32 9.46 1.38 101.70 7.80 2.90 100.97 8.14 3.09 99.49 2 0 9.33-999 ?-999 ?-999 ? O2 SO4 A 291 mGLU~A 269 7.45 0.52 101.12 6.56 0.82 100.78 9.08 -1.27 100.66 9.93 -1.94 101.28 7.79 -0.87 101.36 6.64 -1.80 100.93 2 0 12.68-999 ?-999 ?-999 ? O2 SO4 A 291 mPRO~A 270 9.25 -0.88 99.37 8.54 -0.31 98.97 11.73 -0.81 99.34 12.67 -1.57 99.57 10.46 -1.33 98.67 10.31 -0.72 97.27 3 0 11.90-999 ?-999 ?-999 ? O2 SO4 A 291 mVAL~A 271 11.74 0.46 99.69 10.90 0.96 99.47 13.15 0.51 101.72 14.29 0.29 102.13 12.91 1.06 100.32 12.77 2.56 100.46 3 0 9.72-999 ?-999 ?-999 ? O3 SO4 A 291 mALA~A 272 12.06 0.31 102.45 11.20 0.56 102.00 12.73 -1.64 103.80 13.63 -1.93 104.59 12.13 -0.23 103.80 10.75 -0.25 104.42 2 0 11.92-999 ?-999 ?-999 ? O3 SO4 A 291 mARG~A 273 12.26 -2.49 102.89 11.55 -2.10 102.30 14.22 -3.89 102.36 15.01 -4.68 102.88 12.75 -3.88 102.80 11.88 -4.72 101.86 2 0 15.02-999 ?-999 ?-999 ? O3 SO4 A 291 mASP~A 274 14.58 -3.00 101.41 13.82 -2.45 101.07 16.91 -2.55 102.09 17.97 -3.14 102.21 15.96 -2.86 100.93 16.06 -1.75 99.85 2 0 13.89-999 ?-999 ?-999 ? O3 SO4 A 291 mILE~A 275 16.50 -1.62 102.96 15.57 -1.29 102.79 17.27 -1.97 105.29 18.21 -2.01 106.08 17.37 -1.12 104.04 17.01 0.33 104.43 3 0 13.33-999 ?-999 ?-999 ? O3 SO4 A 291 mGLY~A 276 16.14 -2.63 105.48 15.45 -2.45 104.77 15.25 -2.87 107.80 15.55 -3.20 108.95 15.92 -3.53 106.61-999.99-999.99-999.99 1 0 16.20-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL.A 277 14.33 -1.95 107.53 14.23 -1.77 106.55 12.07 -1.35 108.17 11.73 -1.98 107.17 13.54 -1.25 108.55 13.92 0.25 108.70 3 0 15.14-999 ?-999 ?-999 ? O3 SO4 A 291 mASN.A 278 11.21 -0.75 108.98 11.63 -0.36 109.81 9.47 0.68 108.13 10.22 1.63 108.31 9.80 -0.67 108.69 8.96 -0.87 109.96 2 0 15.23-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL.A 279 8.33 0.77 107.47 7.79 -0.07 107.45 7.74 3.10 107.90 7.23 2.83 108.97 7.93 2.03 106.83 6.62 1.90 106.01 3 0 12.78-999 ?-999 ?-999 ? O3 SO4 A 291 mGLY.A 280 8.18 4.32 107.60 8.51 4.40 106.66 9.43 5.51 109.40 9.68 6.55 110.02 8.16 5.42 108.55-999.99-999.99-999.99 1 0 11.93-999 ?-999 ?-999 ? O3 SO4 A 291 mASP.A 281 10.23 4.44 109.46 9.93 3.64 108.94 12.43 5.53 109.69 12.57 5.68 108.49 11.46 4.49 110.24 12.15 3.14 110.27 2 0 12.77-999 ?-999 ?-999 ? O3 SO4 A 291 mMETA 282 13.09 6.24 110.59 12.78 6.09 111.53 15.50 6.38 110.21 15.73 5.53 111.04 14.18 7.13 110.23 14.30 8.24 111.26 2 0 11.55-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL.A 283 16.36 6.71 109.26 16.10 7.51 108.72 18.75 6.92 108.88 18.65 7.89 108.12 17.58 5.97 109.06 17.48 5.10 107.79 3 0 11.63-999 ?-999 ?-999 ? O3 SO4 A 291 mALA.A 284 19.84 6.65 109.61 19.69 6.02 110.37 22.10 6.07 109.24 22.68 5.66 110.25 21.13 7.25 109.31 21.52 8.27 110.37 2 0 13.09-999 ?-999 ?-999 ? O3 SO4 A 291 mLYS.A 285 22.23 5.52 108.03 21.77 6.04 107.31 24.28 4.53 107.06 24.31 5.16 106.01 22.97 4.28 107.79 22.13 3.31 106.93 2 0 14.28-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL.A 286 25.36 3.99 107.60 25.21 3.53 108.47 26.99 2.79 106.28 26.97 1.75 106.91 26.66 4.10 106.96 27.74 4.43 107.98 3 0 16.63-999 ?-999 ?-999 ? O3 SO4 A 291 mVAL.A 287 27.29 2.86 104.99 27.11 3.74 104.55 29.28 2.04 104.15 29.66 2.95 103.42 27.82 1.71 104.29 27.14 1.50 102.96 3 0 17.65-999 ?-999 ?-999 ? O3 SO4 A 291 mGLU.A 288 30.08 1.34 104.94 29.60 0.60 105.42 32.31 1.16 103.91 31.95 0.20 103.21 31.50 1.61 105.11 32.02 0.93 106.38 2 0 21.01-999 ?-999 ?-999 ? O3 SO4 A 291 mCYS~B 7 6.79 52.38 84.91 7.02 51.84 84.11 6.65 52.38 87.38 6.52 51.15 87.38 6.44 53.20 86.11 4.99 53.73 86.03 2 0 11.24-999 ?-999 ?-999 ? O4 SO4 B 294 mPRO~B 8 7.00 53.07 88.49 7.16 54.05 88.34 5.77 51.86 90.32 5.75 50.91 91.09 7.11 52.40 89.79 7.65 53.51 90.71 3 0 13.29-999 ?-999 ?-999 ? O4 SO4 B 294 mSER~B 9 4.65 52.47 89.91 4.81 53.28 89.34 3.05 50.58 89.67 2.56 49.67 90.34 3.31 51.96 90.28 2.19 52.96 89.91 2 0 13.68-999 ?-999 ?-999 ? O4 SO4 B 289 mCYH~B 10 3.42 50.40 88.41 3.79 51.22 87.96 4.23 48.09 88.40 3.82 46.98 88.66 3.29 49.11 87.77 3.55 49.23 86.28 2 0 10.11-999 ?-999 ?-999 ? O4 SO4 B 289 mLEU~B 11 5.48 48.46 88.69 5.73 49.39 88.40 5.73 47.06 90.66 5.70 45.86 90.94 6.37 47.55 89.39 7.68 48.23 89.75 3 0 9.23-999 ?-999 ?-999 ? O4 SO4 B 289 mLEU~B 12 5.25 48.01 91.46 5.24 48.93 91.07 3.58 46.71 92.67 3.44 45.76 93.44 4.76 47.66 92.79 4.32 48.90 93.54 3 0 11.99-999 ?-999 ?-999 ? O4 SO4 B 289 mGLY~B 13 2.72 46.96 91.70 2.91 47.79 91.17 2.09 44.70 91.00 1.51 43.67 91.34 1.60 46.06 91.45-999.99-999.99-999.99 1 0 11.03-999 ?-999 ?-999 ? O4 SO4 B 289 mARG~B 14 3.17 44.68 90.23 3.58 45.57 90.01 4.31 42.63 90.93 4.22 41.40 90.98 3.69 43.42 89.77 4.68 43.63 88.64 2 0 -7.68-999 ?-999 ?-999 ? O4 SO4 B 289s mVAL~B 15 4.95 43.33 91.86 5.04 44.30 91.69 4.30 41.94 93.77 4.39 40.78 94.14 5.46 42.64 93.05 6.16 43.60 94.00 3 0 10.10-999 ?-999 ?-999 ? O4 SO4 B 289 mTYR~B 16 3.18 42.63 93.95 3.20 43.57 93.61 1.57 40.77 93.88 1.28 39.72 94.49 2.04 42.01 94.62 0.90 42.97 94.71 3 0 12.36-999 ?-999 ?-999 ? O4 SO4 B 289 mTYR~B 17 1.48 40.90 92.56 1.71 41.82 92.22 2.02 38.54 91.79 1.56 37.43 92.02 1.07 39.78 91.69 0.95 40.28 90.25 3 0 10.17-999 ?-999 ?-999 ? O4 SO4 B 289 mGLU~B 18 3.33 38.73 91.61 3.53 39.66 91.29 4.23 36.96 93.14 4.27 35.73 93.20 4.37 37.69 91.84 5.75 38.34 92.00 2 0 9.43-999 ?-999 ?-999 ? O4 SO4 B 289 mALA~B 19 4.17 37.75 94.22 4.25 38.72 94.02 2.75 36.33 95.65 2.80 35.24 96.16 4.00 37.20 95.56 3.95 38.30 96.56 2 0 13.12-999 ?-999 ?-999 ? O4 SO4 B 289 mLYS~B 20 1.64 36.81 95.10 1.75 37.72 94.70 0.51 34.82 94.26 -0.15 33.85 94.54 0.40 36.05 95.11 -0.80 36.89 94.62 2 0 14.22-999 ?-999 ?-999 ? O4 SO4 B 289 mLEU~B 21 1.32 34.85 93.22 1.74 35.74 93.04 2.12 32.53 93.28 1.88 31.37 93.03 1.53 33.63 92.43 2.49 33.86 91.25 3 0 12.60-999 ?-999 ?-999 ? O3 SO4 B 289 mVAL~B 22 2.93 32.89 94.27 2.99 33.88 94.40 2.98 31.56 96.37 2.98 30.41 96.74 3.67 31.93 95.08 5.04 32.46 95.49 3 0 15.07-999 ?-999 ?-999 ? O4 SO4 B 289 mTHR~B 23 2.41 32.52 97.07 2.32 33.40 96.61 0.74 33.01 98.82 0.37 33.96 98.13 1.97 32.24 98.44 3.13 32.53 99.46 2 0 17.31-999 ?-999 ?-999 ? O4 SO4 A 290 mASP.B 24 0.14 32.57 99.92 0.55 31.74 100.28 -0.68 33.86 101.90 -1.54 34.49 102.48 -1.00 33.21 100.55 -2.09 32.16 100.76 2 0 19.88-999 ?-999 ?-999 ? O4 SO4 A 290 mASP~B 25 0.56 33.70 102.38 1.14 33.13 101.80 1.05 35.83 103.49 1.84 36.32 102.72 1.01 34.31 103.62 2.44 33.79 103.91 2 0 21.03-999 ?-999 ?-999 ? O4 SO4 A 290 mGLU~B 26 0.19 36.55 104.22 -0.39 36.03 104.84 1.38 38.63 104.64 1.81 39.66 104.16 0.13 38.01 104.09 -1.05 38.63 104.83 2 0 22.04-999 ?-999 ?-999 ? O4 SO4 B 289 mASP~B 27 1.94 38.06 105.69 1.43 37.30 106.08 4.24 38.62 105.11 4.89 39.64 104.94 3.21 38.56 106.20 3.79 37.66 107.29 2 0 23.36-999 ?-999 ?-999 ? O4 SO4 B 289 mLEU~B 28 4.40 37.51 104.36 3.80 36.74 104.60 5.02 38.43 102.17 5.89 39.13 101.66 5.40 37.49 103.30 5.62 36.07 102.75 3 0 20.40-999 ?-999 ?-999 ? O4 SO4 B 289 mILE~B 29 3.75 38.47 101.79 3.14 37.86 102.29 3.62 40.82 101.14 4.24 41.58 100.43 3.34 39.38 100.73 1.86 39.18 100.39 3 0 17.89-999 ?-999 ?-999 ? O4 SO4 B 289 mSER~B 30 3.17 41.19 102.33 2.75 40.47 102.88 4.78 42.85 102.93 5.20 43.97 102.71 3.32 42.55 102.74 2.50 42.85 104.00 2 0 19.90-999 ?-999 ?-999 ? O4 SO4 B 289 mGLN~B 31 5.58 41.86 103.31 5.13 40.99 103.50 7.59 42.46 102.05 8.37 43.39 101.94 7.00 42.10 103.43 7.71 40.92 104.04 2 0 20.29-999 ?-999 ?-999 ? O4 SO4 B 289 mCYH~B 32 7.17 41.74 101.02 6.51 41.02 101.25 7.31 43.42 99.22 8.16 44.16 98.68 7.65 42.00 99.67 7.03 41.02 98.67 2 0 16.56-999 ?-999 ?-999 ? O4 SO4 B 289 mVAL~B 33 6.07 43.81 99.44 5.48 43.13 99.89 6.30 46.19 99.85 6.70 47.21 99.33 5.61 45.11 99.03 4.08 45.19 99.16 3 0 16.46-999 ?-999 ?-999 ? O4 SO4 B 289 mASP~B 34 6.44 45.96 101.15 6.12 45.07 101.47 8.52 47.17 101.69 8.96 48.31 101.56 7.04 46.98 101.99 6.73 46.71 103.47 2 0 19.82-999 ?-999 ?-999 ? O4 SO4 B 289 mGLU~B 35 9.27 46.10 101.52 8.79 45.23 101.65 10.84 46.92 99.79 11.73 47.76 99.60 10.69 46.24 101.16 11.44 44.91 101.29 2 0 18.73-999 ?-999 ?-999 ? O3 SO4 B 291 mSER~B 36 9.93 46.61 98.88 9.25 45.95 99.17 9.75 48.73 97.63 10.38 49.52 96.91 9.96 47.22 97.55 8.87 46.64 96.65 2 0 16.12-999 ?-999 ?-999 ? O4 SO4 B 289 mLEU~B 37 8.85 49.14 98.51 8.37 48.40 98.99 9.81 51.28 99.33 10.05 52.43 98.97 8.61 50.55 98.74 7.46 50.75 99.72 3 0 18.51-999 ?-999 ?-999 ? O4 SO4 B 289 mLYS~B 38 10.52 50.63 100.27 10.16 49.73 100.52 12.73 51.45 99.73 13.31 52.51 99.63 11.71 51.21 100.86 12.28 50.31 101.97 2 0 21.18-999 ?-999 ?-999 ? O4 SO4 B 289 mILE~B 39 12.91 50.47 98.86 12.32 49.67 98.99 13.55 51.73 96.91 14.38 52.59 96.62 13.90 50.58 97.81 13.96 49.32 96.98 3 0 17.62-999 ?-999 ?-999 ? O4 SO4 B 290 mLEU~B 40 12.30 51.74 96.47 11.74 50.98 96.80 11.98 54.20 96.15 12.20 55.15 95.44 11.82 52.81 95.57 10.34 52.66 95.22 3 0 17.67-999 ?-999 ?-999 ? O4 SO4 B 290 mALA~B 41 11.85 54.31 97.46 11.61 53.46 97.94 13.56 55.95 98.17 13.91 57.06 97.91 12.05 55.60 98.10 11.39 55.63 99.44 2 0 19.99-999 ?-999 ?-999 ? O4 SO4 B 290 mGLU~B 42 14.44 54.99 98.48 14.02 54.10 98.68 16.36 55.66 97.13 17.03 56.66 97.01 15.87 55.24 98.51 16.60 53.97 98.99 2 0 18.05-999 ?-999 ?-999 ? O4 SO4 B 290 mASN~B 43 16.02 54.89 96.08 15.34 54.19 96.30 15.58 55.64 93.75 15.43 56.86 93.63 16.60 55.08 94.74 17.18 53.75 94.23 2 0 14.68-999 ?-999 ?-999 ? O4 SO4 B 290 mILE.B 49 11.34 52.96 85.82 10.70 53.42 85.20 13.52 51.73 85.96 13.39 51.06 84.93 12.28 52.28 86.72 11.56 51.17 87.55 3 0 11.26-999 ?-999 ?-999 ? O4 SO4 B 294 mASN~B 50 14.73 52.04 86.46 14.67 52.70 87.21 15.95 49.93 85.89 15.12 49.28 86.57 16.01 51.49 85.95 17.18 51.99 86.84 2 0 9.10-999 ?-999 ?-999 ? O4 SO4 B 290 mALA~B 51 16.81 49.33 85.06 17.35 49.96 84.50 17.55 47.33 86.28 17.12 46.29 86.80 16.93 47.85 85.00 17.77 47.42 83.83 2 0 7.87-999 ?-999 ?-999 ? O4 SO4 B 290 mHIS~B 52 18.55 48.07 86.76 18.79 48.86 86.19 18.24 47.72 89.13 18.24 46.79 89.93 19.24 47.76 87.99 20.31 48.80 88.26 3 0 -6.93-999 ?-999 ?-999 ? O4 SO4 B 290s mLEU~B 53 17.37 48.72 89.17 17.45 49.36 88.40 15.34 47.78 90.24 15.04 47.15 91.26 16.41 48.85 90.26 15.71 50.21 90.24 3 0 10.40-999 ?-999 ?-999 ? O4 SO4 B 290 mALA~B 54 14.75 47.57 89.08 15.02 48.18 88.34 14.39 45.12 89.22 13.77 44.25 89.85 13.76 46.50 88.96 13.11 46.54 87.61 2 0 10.87-999 ?-999 ?-999 ? O4 SO4 B 289 mTHR~B 55 15.62 44.92 88.76 16.02 45.69 88.26 16.49 43.45 90.51 16.09 42.43 91.08 16.31 43.65 89.01 17.64 43.63 88.29 2 0 11.27-999 ?-999 ?-999 ? O4 SO4 B 290 mARG~B 56 17.06 44.46 91.14 17.29 45.23 90.55 16.03 44.19 93.40 16.08 43.46 94.41 17.30 44.46 92.57 17.92 45.79 92.95 2 0 11.12-999 ?-999 ?-999 ? O3 SO4 B 291 mILE~B 57 14.91 44.78 92.97 15.04 45.33 92.15 13.04 43.23 93.47 12.62 42.62 94.45 13.62 44.62 93.65 12.57 45.71 93.20 3 0 13.20-999 ?-999 ?-999 ? O4 SO4 B 289 mHIS~B 58 13.01 42.72 92.25 13.35 43.33 91.53 13.37 40.32 92.73 12.83 39.39 93.30 12.51 41.35 92.04 12.35 40.99 90.57 3 0 10.67-999 ?-999 ?-999 ? O4 SO4 B 289 mARG~B 59 14.70 40.50 92.70 15.01 41.29 92.17 15.29 39.55 94.88 15.25 38.48 95.51 15.57 39.56 93.40 17.04 39.91 93.20 2 0 9.19-999 ?-999 ?-999 ? O3 SO4 B 291 mARG~B 60 15.09 40.72 95.45 15.17 41.51 94.84 13.44 40.15 97.22 13.31 39.46 98.23 14.79 40.78 96.87 14.84 42.22 97.36 2 0 11.08-999 ?-999 ?-999 ? O3 SO4 B 291 mVAL~B 61 12.47 40.35 96.35 12.73 40.95 95.59 11.22 38.24 96.36 10.63 37.53 97.14 11.15 39.76 96.50 10.20 40.38 95.45 3 0 13.75-999 ?-999 ?-999 ? O3 SO4 B 291 mTYR~B 62 11.97 37.74 95.39 12.40 38.43 94.80 12.77 35.69 96.47 12.38 34.61 96.91 12.13 36.30 95.21 12.99 36.00 93.97 3 0 11.86-999 ?-999 ?-999 ? O3 SO4 B 291 mGLU~B 63 13.72 36.39 97.06 13.92 37.25 96.59 13.41 35.79 99.42 13.35 34.78 100.09 14.40 35.93 98.27 15.44 36.95 98.70 2 0 10.66-999 ?-999 ?-999 ? O3 SO4 B 291 mILE~B 64 12.63 36.82 99.63 12.75 37.58 98.98 10.67 35.67 100.54 10.23 35.09 101.52 11.66 36.81 100.72 10.90 38.15 100.77 3 0 14.32-999 ?-999 ?-999 ? O3 SO4 B 291 mLEU~B 65 10.32 35.38 99.29 10.78 35.93 98.59 9.99 32.97 98.93 9.30 31.99 98.83 9.35 34.33 98.96 8.72 34.63 97.60 3 0 15.58-999 ?-999 ?-999 ? O3 SO4 B 291 mGLY~B 66 11.30 32.90 98.96 11.73 33.80 99.07 11.81 30.91 97.54 11.86 29.69 97.51 12.02 31.63 98.86-999.99-999.99-999.99 1 0 13.60-999 ?-999 ?-999 ? O3 SO4 B 291 mVAL.B 67 11.58 31.68 96.48 11.74 32.65 96.65 12.22 31.42 94.10 12.95 32.40 94.18 11.14 31.15 95.19 9.81 31.82 94.79 3 0 13.51-999 ?-999 ?-999 ? O3 SO4 B 291 mGLU.B 68 12.28 30.57 93.08 11.61 29.82 93.15 12.52 31.22 90.73 13.05 32.13 90.07 13.22 30.70 91.98 13.88 29.36 91.71 2 0 11.67-999 ?-999 ?-999 ? O3 SO4 B 291 mASP.B 69 11.32 30.68 90.41 11.04 29.95 91.03 9.03 31.15 89.57 8.33 30.19 89.27 10.52 31.13 89.28 10.75 30.21 88.10 2 0 11.43-999 ?-999 ?-999 ? O1 SO4 B 289 mPRO.B 70 8.52 32.28 90.08 9.16 33.03 90.25 6.25 32.32 89.05 5.06 32.08 89.10 7.09 32.33 90.35 6.93 33.64 91.11 3 0 10.94-999 ?-999 ?-999 ? O3 SO4 B 289 mTYR~B 71 6.90 32.60 87.91 7.88 32.71 88.03 6.30 31.42 85.84 6.05 31.40 84.62 6.23 32.72 86.63 6.92 33.83 85.79 3 0 7.96-999 ?-999 ?-999 ? O3 SO4 B 289 mALA~B 72 6.69 30.34 86.49 6.76 30.42 87.48 5.75 28.58 84.98 5.86 28.12 83.83 6.99 29.14 85.73 7.59 28.10 86.60 2 0 10.73-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU~B 73 4.58 28.68 85.59 4.60 29.10 86.49 2.97 29.19 83.82 2.63 28.78 82.73 3.39 28.18 84.93 2.27 27.85 85.93 2 0 11.53-999 ?-999 ?-999 ? O3 SO4 B 289 mVAL~B 74 3.06 30.48 84.11 3.45 30.68 85.01 3.47 31.48 81.94 2.95 31.54 80.84 2.63 31.51 83.21 2.63 32.87 83.94 3 0 8.24-999 ?-999 ?-999 ? O3 SO4 B 289 mLYS~B 75 4.78 31.39 82.11 5.07 31.48 83.06 5.36 29.89 80.20 5.38 29.87 78.98 5.68 31.18 80.98 7.13 31.09 81.48 2 0 7.92-999 ?-999 ?-999 ? O3 SO4 B 289 mALA~B 76 5.08 28.81 80.91 5.10 28.93 81.90 3.54 27.64 79.32 3.55 27.08 78.22 4.77 27.56 80.22 4.62 26.42 81.19 2 0 11.64-999 ?-999 ?-999 ? O3 SO4 B 289 mARG~B 77 2.51 28.35 79.76 2.62 28.75 80.67 1.64 29.33 77.67 1.14 29.01 76.61 1.32 28.52 78.92 0.18 29.13 79.72 2 0 11.76-999 ?-999 ?-999 ? O3 SO4 B 289 mALA~B 78 2.49 30.34 77.81 2.84 30.47 78.73 3.63 30.30 75.68 3.35 30.35 74.48 2.87 31.16 76.68 3.70 32.38 77.15 2 0 9.83-999 ?-999 ?-999 ? O3 SO4 B 289 mASN~B 79 4.57 29.50 76.19 4.75 29.63 77.17 4.33 27.59 74.60 4.53 27.27 73.41 5.27 28.53 75.34 6.30 27.73 76.15 2 0 12.37-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU~B 80 3.28 27.16 75.29 3.21 27.53 76.21 1.49 26.82 73.63 1.25 26.15 72.68 2.34 26.22 74.74 1.41 25.66 75.84 2 0 15.04-999 ?-999 ?-999 ? O3 SO4 B 289 mVAL~B 81 1.02 28.06 73.76 1.25 28.49 74.63 1.10 29.04 71.54 0.74 28.76 70.41 0.23 28.72 72.74 -0.37 30.02 73.29 3 0 14.80-999 ?-999 ?-999 ? O3 SO4 B 289 mALA~B 82 2.26 29.63 71.82 2.39 29.87 72.78 3.48 28.67 69.91 3.37 28.75 68.67 3.23 29.89 70.80 4.51 30.35 71.45 2 0 14.55-999 ?-999 ?-999 ? O3 SO4 B 289 mARG~B 83 3.77 27.53 70.55 3.86 27.65 71.54 2.77 25.92 68.93 2.96 25.49 67.80 3.92 26.25 69.85 4.01 25.08 70.82 2 0 17.63-999 ?-999 ?-999 ? O3 SO4 B 289 mGLN~B 84 1.57 26.09 69.46 1.59 26.47 70.39 0.15 26.62 67.49 -0.31 26.11 66.48 0.36 25.77 68.75 -0.83 25.92 69.71 2 0 19.39-999 ?-999 ?-999 ? O3 SO4 B 289 mVAL~B 85 0.50 27.90 67.54 0.96 28.18 68.39 1.45 29.13 65.56 1.32 29.78 64.53 0.22 28.81 66.42 -0.47 30.13 66.91 3 0 19.29-999 ?-999 ?-999 ? O3 SO4 B 289 mLEU~B 86 2.63 28.68 65.96 2.60 28.12 66.79 3.81 28.57 63.77 4.24 29.33 62.92 3.84 29.00 65.23 5.06 28.35 65.90 3 0 19.42-999 ?-999 ?-999 ? O3 SO4 B 294 mPRO~B 87 3.29 27.36 63.49 2.96 26.83 64.27 2.45 27.86 61.22 2.70 27.94 60.01 3.24 26.91 62.10 2.50 25.57 62.19 3 0 22.55-999 ?-999 ?-999 ? CL CL A 289 mLEU~B 88 1.47 28.53 61.83 1.36 28.31 62.80 1.41 30.79 60.91 1.30 31.41 59.85 0.65 29.49 61.13 -0.62 29.75 61.91 3 0 22.17-999 ?-999 ?-999 ? O4 SO4 B 293 mALA~B 89 2.18 31.19 61.91 2.11 30.64 62.74 4.03 32.16 60.66 4.31 33.08 59.90 3.03 32.36 61.79 3.76 32.59 63.06 2 0 19.03-999 ?-999 ?-999 ? O4 SO4 B 293 mLYS~B 90 4.56 30.94 60.56 4.22 30.30 61.25 4.89 30.75 58.15 5.47 31.37 57.28 5.52 30.59 59.53 5.99 29.15 59.79 2 0 18.99-999 ?-999 ?-999 ? O4 SO4 B 293 mGLU~B 91 3.67 30.24 57.99 3.35 29.73 58.79 2.85 31.85 56.32 3.14 32.15 55.17 2.89 30.40 56.77 1.46 29.91 56.97 2 0 19.43-999 ?-999 ?-999 ? O4 SO4 B 293 mILE~B 92 2.54 32.75 57.25 2.39 32.36 58.16 3.77 34.82 56.55 3.81 35.68 55.67 2.44 34.17 56.94 1.77 34.95 58.09 3 0 16.32-999 ?-999 ?-999 ? O4 SO4 B 293 mVAL~B 93 4.86 34.40 57.19 4.67 33.75 57.93 6.58 34.41 55.40 6.89 35.22 54.53 6.20 34.87 56.81 7.25 34.42 57.86 3 0 14.16-999 ?-999 ?-999 ? O4 SO4 B 293 mGLU~B 94 6.50 33.11 55.18 6.17 32.59 55.97 5.97 32.94 52.78 6.42 33.03 51.64 6.88 32.49 53.92 6.89 30.96 54.05 2 0 16.01-999 ?-999 ?-999 ? O4 SO4 B 293 mGLY~B 95 4.71 33.25 53.10 4.51 33.16 54.07 3.73 35.17 51.81 3.06 35.60 50.88 3.72 33.67 52.11-999.99-999.99-999.99 1 0 16.04-999 ?-999 ?-999 ? O4 SO4 B 293 mSER~B 96 4.46 35.96 52.58 5.01 35.49 53.28 5.42 37.86 51.31 6.36 37.15 50.99 4.43 37.42 52.38 4.74 38.16 53.68 2 0 12.38-999 ?-999 ?-999 ? O4 SO4 B 293 mASP.B 97 5.21 39.07 50.80 4.42 39.55 51.17 7.48 40.03 50.34 8.45 40.04 49.59 6.09 39.63 49.78 5.39 40.79 49.05 2 0 10.45-999 ?-999 ?-999 ? O4 SO4 B 293 mASP~B 98 7.58 40.32 51.64 6.70 40.30 52.11 8.99 39.82 53.60 8.70 40.31 54.70 8.87 40.64 52.31 9.02 42.14 52.60 2 0 7.83-999 ?-999 ?-999 ? O4 SO4 B 293 mPRO~B 99 9.40 38.56 53.47 9.67 38.28 52.55 10.27 38.22 55.80 9.89 38.03 56.96 9.46 37.67 54.63 10.11 36.40 54.06 3 0 10.49-999 ?-999 ?-999 ? O4 SO4 B 293 mPHE~B 100 11.37 38.89 55.50 11.57 38.98 54.52 11.41 40.42 57.44 11.40 40.31 58.66 12.20 39.45 56.56 13.43 40.16 56.02 3 0 9.17-999 ?-999 ?-999 ? O4 SO4 B 293 mLYS~B 101 10.76 41.39 56.80 10.85 41.38 55.80 8.81 41.72 58.28 8.49 42.08 59.40 9.99 42.37 57.55 9.51 43.51 56.64 2 0 6.71-999 ?-999 ?-999 ? O4 SO4 B 293 mTHR~B 102 8.16 40.75 57.63 8.48 40.56 56.71 7.61 39.27 59.47 6.99 39.25 60.52 7.06 40.07 58.28 6.27 39.15 57.30 2 0 9.67-999 ?-999 ?-999 ? O4 SO4 B 293 mALA~B 103 8.77 38.64 59.33 9.17 38.68 58.41 9.68 38.93 61.61 9.49 38.61 62.78 9.37 37.94 60.46 10.63 37.18 60.03 2 0 12.04-999 ?-999 ?-999 ? O4 SO4 B 293 mVAL~B 104 10.14 40.13 61.29 10.33 40.27 60.32 9.00 41.45 63.04 8.96 41.48 64.27 10.32 41.15 62.32 10.89 42.47 61.75 3 0 10.77-999 ?-999 ?-999 ? O4 SO4 B 293 mILE~B 105 7.94 41.69 62.29 8.09 41.61 61.30 6.15 40.89 63.75 5.67 41.15 64.86 6.67 42.03 62.88 5.61 42.42 61.82 3 0 11.15-999 ?-999 ?-999 ? O4 SO4 B 292 mVAL~B 106 6.24 39.65 63.26 6.60 39.61 62.33 6.60 38.40 65.38 6.00 38.19 66.42 5.84 38.47 64.03 6.06 37.19 63.21 3 0 14.40-999 ?-999 ?-999 ? O2 SO4 B 294 mSER~B 107 7.91 38.59 65.36 8.29 38.81 64.46 8.23 39.52 67.62 8.23 39.25 68.84 8.71 38.49 66.57 10.18 38.72 66.26 2 0 11.83-999 ?-999 ?-999 ? O2 SO4 B 294 mILE~B 108 7.82 40.69 67.14 7.87 40.78 66.14 5.95 41.46 68.58 5.69 41.67 69.78 7.36 41.75 68.03 7.38 43.13 67.34 3 0 9.24-999 ?-999 ?-999 ? O2 SO4 B 294 mVAL~B 109 5.03 40.99 67.73 5.36 40.86 66.79 3.55 39.34 68.86 2.64 39.14 69.63 3.67 40.70 68.18 2.58 40.88 67.07 3 0 10.75-999 ?-999 ?-999 ? O2 SO4 B 294 mGLY~B 110 4.48 38.43 68.61 4.96 38.57 67.75 4.93 37.73 71.03 4.62 36.93 71.94 4.74 37.33 69.55-999.99-999.99-999.99 1 0 10.90-999 ?-999 ?-999 ? O3 SO4 B 294 mASN.B 111 5.45 38.95 71.27 5.83 39.39 70.46 4.10 40.23 73.10 4.05 40.80 74.19 5.44 39.58 72.62 6.57 40.61 72.76 2 0 7.20-999 ?-999 ?-999 ? O3 SO4 B 294 mASN.B 112 3.04 40.18 72.27 3.28 39.92 71.34 0.71 39.29 72.39 1.17 38.22 72.01 1.65 40.47 72.69 1.12 41.71 71.98 2 0 9.30-999 ?-999 ?-999 ? O2 SO4 B 294 mPHE.B 113 -0.58 39.48 72.64 -0.72 40.35 73.13 -2.73 38.46 73.42 -2.51 37.79 74.44 -1.70 38.58 72.27 -1.27 37.19 71.77 3 0 12.09-999 ?-999 ?-999 ? O3 SO4 B 289 mLYS.B 121 -9.66 26.71 72.98 -10.55 27.03 73.29 -9.04 26.02 70.75 -7.88 25.89 70.37 -9.46 25.53 72.14 -10.74 24.66 72.05 2 0 22.50-999 ?-999 ?-999 ? O3 SO4 B 289 mVAL.B 122 -9.99 26.62 70.03 -10.87 26.70 70.51 -9.31 28.59 68.62 -9.96 29.45 68.03 -9.78 27.11 68.67 -11.07 26.92 67.81 3 0 23.57-999 ?-999 ?-999 ? O3 SO4 B 289 mVAL~B 123 -8.17 28.85 69.26 -7.85 28.08 69.81 -6.53 30.25 67.92 -5.91 31.30 67.68 -7.46 30.15 69.15 -6.65 30.53 70.46 3 0 20.32-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU~B 124 -6.42 29.16 67.13 -6.96 28.38 67.45 -6.14 30.11 64.86 -5.39 30.89 64.26 -5.58 29.15 65.92 -5.41 27.72 65.34 2 0 21.87-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU~B 125 -7.46 30.08 64.66 -7.95 29.41 65.22 -8.02 32.46 64.12 -7.77 33.34 63.29 -8.10 30.98 63.69 -9.56 30.58 63.44 2 0 24.18-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU~B 126 -8.22 32.72 65.42 -8.35 31.90 65.98 -6.89 34.78 65.78 -6.82 35.92 65.30 -8.24 34.08 65.97 -8.61 34.06 67.45 2 0 21.69-999 ?-999 ?-999 ? O3 SO4 B 289 mPHE~B 127 -5.82 34.07 66.16 -6.05 33.19 66.56 -4.15 34.87 64.51 -3.44 35.83 64.23 -4.46 34.55 65.99 -3.50 33.50 66.58 3 0 19.34-999 ?-999 ?-999 ? O3 SO4 B 289 mARG~B 128 -4.68 34.09 63.58 -5.19 33.31 63.94 -4.98 35.78 61.84 -4.33 36.51 61.08 -4.52 34.37 62.13 -5.34 33.39 61.27 2 0 20.98-999 ?-999 ?-999 ? O4 SO4 B 292 mASP~B 129 -6.12 36.14 62.43 -6.53 35.42 62.99 -5.84 38.52 62.96 -5.55 39.58 62.39 -6.71 37.47 62.27 -8.16 37.51 62.80 2 0 19.99-999 ?-999 ?-999 ? O4 SO4 B 292 mPHE~B 130 -5.39 38.24 64.17 -5.65 37.34 64.50 -3.23 39.57 64.22 -2.78 40.72 64.17 -4.57 39.23 64.92 -4.31 38.73 66.35 3 0 18.38-999 ?-999 ?-999 ? O4 SO4 B 292 mLEU~B 131 -2.62 38.53 63.67 -3.09 37.66 63.77 -1.54 39.40 61.68 -0.78 40.30 61.36 -1.35 38.68 62.99 -0.75 37.30 62.76 3 0 16.19-999 ?-999 ?-999 ? O4 SO4 B 292 mLYS~B 132 -2.56 38.99 60.92 -3.05 38.19 61.28 -3.12 41.15 59.90 -2.70 41.97 59.09 -2.90 39.65 59.66 -4.17 39.03 59.06 2 0 15.32-999 ?-999 ?-999 ? O4 SO4 B 292 mARG~B 133 -3.78 41.50 61.01 -4.04 40.72 61.58 -2.82 43.67 61.65 -2.64 44.81 61.21 -4.07 42.90 61.32 -5.04 43.06 62.51 2 0 14.34-999 ?-999 ?-999 ? O4 SO4 B 292 mLYS~B 134 -1.97 43.08 62.47 -2.23 42.17 62.78 0.19 43.97 61.67 0.86 44.99 61.57 -0.74 43.78 62.87 -0.05 43.10 64.06 2 0 12.18-999 ?-999 ?-999 ? O4 SO4 B 292 mVAL~B 135 0.19 43.05 60.71 -0.36 42.24 60.89 0.39 44.41 58.66 1.13 45.17 58.06 0.98 43.27 59.49 1.14 42.00 58.65 3 0 10.20-999 ?-999 ?-999 ? O4 SO4 B 292 mGLN~B 136 -0.93 44.52 58.63 -1.43 43.81 59.13 -1.14 46.97 58.52 -0.78 47.90 57.81 -1.57 45.63 57.91 -3.10 45.49 57.93 2 0 10.02-999 ?-999 ?-999 ? O4 SO4 B 292 mGLU~B 137 -1.17 47.05 59.85 -1.49 46.22 60.31 0.69 48.62 60.30 1.07 49.79 60.19 -0.77 48.27 60.56 -0.95 48.14 62.07 2 0 8.83-999 ?-999 ?-999 ? O4 SO4 B 292 mGLY~B 138 1.53 47.59 60.24 1.11 46.70 60.43 3.72 48.46 61.03 3.18 48.74 62.10 2.94 47.78 59.92-999.99-999.99-999.99 1 0 6.00-999 ?-999 ?-999 ? O4 SO4 B 292 mLEU.B 139 4.99 48.73 60.77 5.27 48.46 59.84 5.90 50.87 61.62 6.09 51.40 60.54 5.91 49.36 61.74 7.33 48.88 61.51 3 0 5.43-999 ?-999 ?-999 ? O4 SO4 B 292 mLYS.B 140 5.70 51.57 62.72 5.53 51.01 63.54 7.14 53.52 62.40 7.31 54.52 61.75 5.73 53.04 62.70 5.28 53.65 64.05 2 0 6.27-999 ?-999 ?-999 ? O4 SO4 B 292 mILE^B 141 8.14 52.82 62.92 7.86 52.17 63.63 9.98 51.70 61.87 9.98 50.65 62.53 9.52 53.01 62.49 10.49 53.39 63.63 3 0 6.49-999 ?-999 ?-999 ? O3 SO4 B 292 mASN^B 142 10.37 51.79 60.61 10.46 52.73 60.27 12.03 50.68 59.24 12.22 51.07 58.12 10.65 50.64 59.80 9.67 50.57 58.62 2 0 5.14-999 ?-999 ?-999 ? O4 SO4 B 292s mASP~B 143 13.00 50.21 60.02 12.69 49.94 60.93 14.77 48.70 59.17 15.93 48.35 59.25 14.39 50.12 59.56 15.35 50.60 60.65 2 0 6.26-999 ?-999 ?-999 ? O3 SO4 B 293 mTHR~B 144 13.81 47.90 58.72 12.93 48.35 58.57 15.03 46.27 57.28 15.74 45.29 57.23 14.07 46.49 58.46 12.77 45.69 58.23 2 0 5.90-999 ?-999 ?-999 ? O4 SO4 B 293 mGLU~B 145 15.06 47.17 56.32 14.43 47.94 56.43 17.41 47.08 55.68 18.26 46.27 55.33 15.98 46.98 55.20 15.72 47.98 54.06 2 0 -5.02-999 ?-999 ?-999 ? O3 SO4 B 293s mARG~B 146 17.66 48.08 56.50 16.89 48.69 56.66 19.35 47.03 57.99 20.49 46.56 57.97 18.97 48.23 57.10 19.01 49.50 57.94 2 0 7.80-999 ?-999 ?-999 ? O3 SO4 B 293 mILE~B 147 18.38 46.56 58.78 17.52 47.06 58.72 19.04 44.22 58.81 20.04 43.56 59.14 18.61 45.41 59.65 17.34 45.03 60.46 3 0 9.83-999 ?-999 ?-999 ? O3 SO4 B 293 mLYS~B 148 18.29 43.97 57.74 17.50 44.58 57.65 19.99 43.08 56.22 20.72 42.11 56.12 18.59 42.91 56.78 17.56 42.91 55.66 2 0 9.95-999 ?-999 ?-999 ? O3 SO4 B 293 mGLU~B 149 20.35 44.32 55.88 19.63 45.00 56.03 22.79 44.29 56.36 23.77 43.65 56.02 21.70 44.64 55.34 21.78 46.12 54.95 2 0 11.01-999 ?-999 ?-999 ? O3 SO4 B 293 mLEU~B 150 22.59 44.67 57.62 21.73 45.14 57.79 23.63 42.94 59.07 24.56 42.54 59.75 23.59 44.41 58.65 23.32 45.27 59.89 3 0 13.61-999 ?-999 ?-999 ? O3 SO4 B 293 mSER~B 151 22.64 42.15 58.67 21.97 42.58 58.06 23.56 39.83 58.42 23.69 38.67 58.75 22.58 40.76 59.13 21.16 40.22 59.01 2 0 14.86-999 ?-999 ?-999 ? O3 SO4 B 293 mSER.B 152 24.29 40.36 57.46 24.04 41.30 57.21 26.54 39.31 57.77 27.29 38.38 57.53 25.36 39.60 56.83 25.85 40.35 55.59 2 0 17.02-999 ?-999 ?-999 ? O3 SO4 B 293 mGLY.B 153 26.69 40.08 58.85 25.96 40.75 58.98 27.57 39.02 60.92 26.71 38.15 60.86 27.82 39.93 59.74-999.99-999.99-999.99 1 0 19.51-999 ?-999 ?-999 ? O3 SO4 B 293 mLYS^B 154 28.35 39.21 61.98 29.06 39.90 61.84 26.98 39.11 63.93 26.93 40.33 64.17 28.18 38.49 63.22 29.47 38.58 64.07 2 0 21.30-999 ?-999 ?-999 ? O2 SO4 B 290 mVAL^B 155 25.98 38.29 64.24 26.16 37.33 64.03 24.54 38.29 66.25 24.75 37.11 66.52 24.74 38.81 64.84 23.51 38.41 64.00 3 0 19.50-999 ?-999 ?-999 ? O2 SO4 B 290 mVAL^B 156 24.13 39.18 67.16 24.13 40.13 66.85 22.23 39.08 68.69 21.81 40.21 68.55 23.70 38.74 68.48 24.56 39.33 69.60 3 0 16.43-999 ?-999 ?-999 ? O2 SO4 B 290 mTYR^B 157 21.47 38.05 69.04 21.97 37.20 69.17 19.68 38.07 70.69 19.76 37.02 71.32 20.02 38.17 69.21 19.32 37.09 68.41 3 0 14.12-999 ?-999 ?-999 ? O1 SO4 B 294 mLEU^B 158 19.31 39.22 71.23 19.24 39.96 70.57 17.51 39.26 72.83 16.74 40.14 72.45 19.02 39.38 72.64 19.57 40.74 73.08 3 0 10.93-999 ?-999 ?-999 ? O1 SO4 B 294 mTHR.B 159 17.10 38.12 73.38 17.85 37.53 73.67 15.06 38.54 74.68 15.74 39.30 75.38 15.68 37.79 73.54 15.47 36.27 73.78 2 0 9.28-999 ?-999 ?-999 ? O1 SO4 B 294 mASP.B 160 13.77 38.31 74.88 13.37 37.69 74.21 12.22 37.77 76.65 12.80 37.00 77.42 13.03 38.90 75.99 12.20 40.08 75.46 2 0 -5.78-999 ?-999 ?-999 ? O3 SO4 B 294s mASN.B 161 10.93 37.63 76.34 10.65 38.20 75.57 9.94 35.27 76.55 10.18 34.97 75.37 10.04 36.71 77.08 8.61 37.30 77.17 2 0 5.81-999 ?-999 ?-999 ? O1 SO4 B 289s mALA.B 162 9.54 34.37 77.44 9.62 34.65 78.39 7.81 33.30 76.08 7.21 34.38 76.07 9.03 33.08 76.99 8.66 32.23 78.18 2 0 8.04-999 ?-999 ?-999 ? O1 SO4 B 289 mGLY~B 163 7.44 32.30 75.31 7.94 31.45 75.48 6.88 33.22 73.12 6.98 32.67 72.02 6.38 32.46 74.32-999.99-999.99-999.99 1 0 10.02-999 ?-999 ?-999 ? O3 SO4 B 289 mGLU~B 164 7.24 34.48 73.35 7.03 34.80 74.27 9.05 34.64 71.67 9.23 34.77 70.48 7.87 35.33 72.35 8.32 36.61 73.05 2 0 9.34-999 ?-999 ?-999 ? O3 SO4 B 294 mILE~B 165 9.86 33.89 72.41 9.55 33.75 73.35 10.80 32.32 70.75 11.61 32.15 69.85 11.08 33.34 71.85 11.97 32.73 72.93 3 0 11.34-999 ?-999 ?-999 ? O3 SO4 B 294 mPHE~B 166 9.65 31.64 70.81 9.14 31.75 71.67 9.05 31.67 68.41 9.48 31.26 67.34 9.22 30.82 69.68 7.91 30.06 69.97 3 0 14.47-999 ?-999 ?-999 ? O3 SO4 B 294 mPHE~B 167 8.45 32.85 68.53 8.14 33.08 69.45 9.62 34.27 66.88 9.83 34.39 65.69 8.28 33.69 67.35 7.24 34.78 67.59 3 0 13.94-999 ?-999 ?-999 ? O3 SO4 B 294 mASP~B 168 10.51 34.57 67.82 10.17 34.47 68.76 12.59 34.04 66.59 13.43 34.47 65.78 11.85 35.01 67.52 12.68 35.17 68.79 2 0 13.25-999 ?-999 ?-999 ? O3 SO4 B 294 mTHR~B 169 12.28 32.75 66.69 11.55 32.54 67.35 12.76 32.01 64.38 13.62 31.69 63.57 12.99 31.76 65.87 12.58 30.31 66.16 2 0 16.75-999 ?-999 ?-999 ? O3 SO4 B 294 mLEU~B 170 11.62 32.58 64.03 11.00 32.79 64.79 12.24 33.97 62.12 12.73 33.88 61.00 11.34 32.87 62.62 9.88 33.23 62.40 3 0 17.48-999 ?-999 ?-999 ? O4 SO4 B 293 mLEU~B 171 12.50 34.99 62.92 12.01 34.99 63.80 14.89 35.47 62.51 15.72 35.91 61.73 13.45 36.00 62.49 13.32 37.26 63.33 3 0 15.03-999 ?-999 ?-999 ? O4 SO4 B 293 mMETB 172 15.20 34.55 63.42 14.45 34.29 64.03 16.84 33.22 62.20 17.92 33.34 61.63 16.54 33.97 63.48 16.68 33.05 64.67 2 0 18.02-999 ?-999 ?-999 ? O4 SO4 B 293 mLYS~B 173 15.85 32.45 61.75 15.04 32.42 62.33 16.27 32.64 59.32 17.14 32.35 58.51 16.00 31.71 60.50 14.77 30.84 60.22 2 0 18.46-999 ?-999 ?-999 ? O4 SO4 B 293 mGLU~B 174 15.55 33.75 59.24 14.86 33.86 59.96 17.18 35.29 58.26 17.88 35.40 57.26 15.78 34.72 58.16 14.77 35.87 58.18 2 0 14.97-999 ?-999 ?-999 ? O4 SO4 B 293 mILE~B 175 17.58 35.66 59.48 16.88 35.57 60.19 19.97 35.13 59.34 21.00 35.45 58.78 18.93 36.17 59.72 19.11 36.57 61.20 3 0 15.69-999 ?-999 ?-999 ? O4 SO4 B 293 mLYS~B 176 19.67 33.88 59.65 18.76 33.78 60.05 20.84 32.50 57.94 21.82 31.87 57.58 20.57 32.76 59.43 20.02 31.51 60.14 2 0 19.14-999 ?-999 ?-999 ? O4 SO4 B 293 mARG~B 177 19.98 32.99 57.06 19.15 33.38 57.47 21.46 33.78 55.20 22.02 33.57 54.12 20.25 32.94 55.63 19.06 33.47 54.83 2 0 18.12-999 ?-999 ?-999 ? O4 SO4 B 293 mARG.B 178 21.83 34.77 56.00 21.42 34.76 56.91 24.02 35.93 56.40 25.04 36.38 55.93 22.78 35.78 55.54 22.06 37.12 55.44 2 0 17.43-999 ?-999 ?-999 ? O2 SO4 B 293 mCYH.B 179 23.94 35.55 57.67 23.16 34.97 57.88 26.20 35.12 58.68 26.16 33.94 58.36 24.94 35.98 58.64 24.30 36.04 60.03 2 0 19.43-999 ?-999 ?-999 ? O4 SO4 B 293 mGLU.B 180 27.32 35.73 59.06 27.25 36.73 59.12 28.27 34.10 60.60 28.76 32.97 60.67 28.55 34.99 59.38 29.73 35.92 59.73 2 0 22.85-999 ?-999 ?-999 ? O3 SO4 B 293 mLYS^B 181 27.50 34.63 61.56 27.08 35.51 61.33 26.10 34.49 63.57 25.77 35.68 63.50 27.31 33.96 62.83 28.53 34.18 63.70 2 0 23.67-999 ?-999 ?-999 ? O4 SO4 B 293 mLEU^B 182 25.46 33.62 64.33 25.84 32.69 64.31 24.46 33.55 66.53 24.61 32.34 66.80 24.30 34.01 65.10 23.04 33.43 64.47 3 0 21.30-999 ?-999 ?-999 ? O1 SO4 B 294 mTHR^B 183 24.44 34.51 67.45 24.40 35.44 67.08 23.20 34.69 69.53 22.82 35.86 69.43 24.49 34.21 68.87 25.69 34.85 69.53 2 0 18.94-999 ?-999 ?-999 ? O2 SO4 B 290 mALA^B 184 22.53 33.77 70.21 22.90 32.84 70.14 21.74 34.25 72.43 22.62 33.54 72.94 21.34 34.09 70.97 20.33 33.02 70.82 2 0 16.25-999 ?-999 ?-999 ? O1 SO4 B 294 mVAL^B 185 21.09 35.20 73.09 20.44 35.72 72.53 19.99 35.47 75.24 19.06 36.17 74.86 21.30 35.46 74.49 21.97 36.79 74.68 3 0 14.11-999 ?-999 ?-999 ? O1 SO4 B 294 mVAL^B 186 19.94 34.72 76.31 20.79 34.23 76.49 19.19 34.90 78.59 20.36 35.29 78.84 18.76 34.62 77.16 18.11 33.23 77.05 3 0 12.51-999 ?-999 ?-999 ? O1 SO4 B 294 mARG.B 187 18.26 34.74 79.53 17.37 34.44 79.21 19.23 33.80 81.58 18.83 32.66 81.35 18.59 34.99 80.93 17.36 35.40 81.71 2 0 11.47-999 ?-999 ?-999 ? O1 SO4 B 289 mGLY.B 188 20.24 34.06 82.39 20.46 35.03 82.49 20.17 32.49 84.27 20.49 31.42 84.74 20.94 33.00 83.08-999.99-999.99-999.99 1 0 10.54-999 ?-999 ?-999 ? O2 SO4 B 291 mARG.B 189 19.19 33.25 84.76 19.13 34.16 84.34 16.93 33.33 85.57 16.83 34.32 84.89 18.30 32.78 85.83 18.77 33.25 87.21 2 0 -9.62-999 ?-999 ?-999 ? O3 SO4 B 291s mPRO.B 190 15.89 32.68 86.07 16.10 31.84 86.57 14.34 34.54 86.53 14.77 34.74 87.65 14.54 33.20 85.88 13.64 32.15 86.55 3 0 9.87-999 ?-999 ?-999 ? O1 SO4 B 289 mILE.B 191 13.73 35.46 85.80 13.64 35.21 84.83 12.04 37.13 85.50 12.06 37.10 84.25 13.25 36.72 86.34 14.32 37.82 86.37 3 0 7.40-999 ?-999 ?-999 ? O1 SO4 B 289 mILE.B 192 10.98 37.48 86.19 11.15 37.60 87.17 9.46 36.61 84.47 9.76 35.44 84.71 9.69 37.67 85.58 9.47 39.15 85.19 3 0 -4.46-999 ?-999 ?-999 ? O1 SO4 B 289s mSER.B 193 8.96 36.98 83.29 8.83 37.97 83.18 9.76 35.80 81.23 9.53 35.22 80.16 8.65 35.99 82.26 7.38 36.38 81.51 2 0 -3.53-999 ?-999 ?-999 ? O1 SO4 B 289s mASP.B 194 10.93 36.35 81.50 11.01 36.78 82.40 12.37 34.87 80.23 12.37 33.97 81.07 12.00 36.31 80.57 13.21 37.02 81.14 2 0 5.18-999 ?-999 ?-999 ? O1 SO4 B 289 mALA.B 195 12.73 34.67 78.96 12.65 35.47 78.37 14.50 33.09 79.17 15.35 33.98 79.37 13.19 33.40 78.50 13.38 33.43 77.00 2 0 8.59-999 ?-999 ?-999 ? O1 SO4 B 289 mTHR~B 196 14.65 31.82 79.52 13.83 31.26 79.40 16.40 30.26 79.07 15.75 29.99 78.07 15.90 31.30 80.05 15.67 30.56 81.35 2 0 11.44-999 ?-999 ?-999 ? O1 SO4 B 289 mILE~B 197 17.52 29.64 79.37 17.92 29.90 80.25 17.13 27.47 78.18 17.13 26.92 77.08 18.08 28.67 78.47 19.45 28.20 79.02 3 0 15.09-999 ?-999 ?-999 ? O1 SO4 B 289 mGLU~B 198 16.32 27.05 79.14 16.42 27.53 80.02 14.35 26.43 77.82 13.99 25.68 76.90 15.37 25.97 78.87 14.62 25.52 80.13 2 0 15.60-999 ?-999 ?-999 ? O1 SO4 B 289 mASP~B 199 13.87 27.66 77.96 14.24 28.16 78.74 13.46 28.17 75.63 12.76 27.80 74.69 12.89 28.21 77.03 12.45 29.64 77.46 2 0 13.12-999 ?-999 ?-999 ? O1 SO4 B 289 mALA~B 200 14.74 28.47 75.49 15.21 28.67 76.35 15.54 27.09 73.68 15.45 26.85 72.49 15.40 28.49 74.19 16.77 29.13 74.28 2 0 15.22-999 ?-999 ?-999 ? O1 SO4 B 289 mARG~B 201 15.83 26.15 74.55 16.00 26.44 75.49 14.47 24.35 73.59 14.33 23.81 72.51 15.86 24.77 74.06 16.42 23.82 75.11 2 0 15.02-999 ?-999 ?-999 ? CL CL A 289 mLEU~B 202 13.44 24.66 74.35 13.66 25.16 75.19 11.77 24.83 72.55 11.10 24.18 71.78 12.10 24.27 73.93 11.05 24.71 74.95 3 0 13.91-999 ?-999 ?-999 ? CL CL A 289 mALA~B 203 12.24 26.04 72.25 12.74 26.47 72.99 13.06 26.28 69.86 13.00 26.74 68.72 12.01 26.66 70.91 11.95 28.15 71.01 2 0 16.77-999 ?-999 ?-999 ? CL CL A 289 mARG~B 204 14.03 25.47 70.26 13.98 25.24 71.24 16.02 26.07 68.88 16.68 25.93 67.87 15.06 24.96 69.36 14.46 24.19 68.17 2 0 16.01-999 ?-999 ?-999 ? CL CL A 289 mVAL~B 205 16.11 27.14 69.66 15.43 27.16 70.39 18.53 27.58 69.31 19.30 27.99 68.46 17.12 28.17 69.43 17.12 29.18 70.58 3 0 18.63-999 ?-999 ?-999 ? O3 SO4 B 294 mASP~B 206 18.85 26.60 70.15 18.13 26.35 70.80 20.40 25.22 68.82 21.52 24.83 68.57 20.15 25.98 70.11 20.37 25.03 71.30 2 0 18.46-999 ?-999 ?-999 ? CL CL A 289 mLYS~B 207 19.37 25.00 68.01 18.50 25.34 68.36 19.63 25.27 65.57 20.01 24.89 64.48 19.55 24.30 66.72 18.40 23.31 66.46 2 0 18.06-999 ?-999 ?-999 ? CL CL A 289 mILE~B 208 19.26 26.51 65.80 18.99 26.68 66.75 20.48 28.42 64.92 21.19 28.67 63.96 19.25 27.52 64.77 17.96 28.35 64.86 3 0 21.40-999 ?-999 ?-999 ? CL CL A 289 mALA~B 209 20.74 28.87 66.15 20.10 28.56 66.85 23.15 28.95 66.56 23.15 27.80 66.97 21.87 29.74 66.43 21.64 30.54 67.70 2 0 21.51-999 ?-999 ?-999 ? O3 SO4 B 294 mASP.B 210 24.25 29.60 66.25 24.12 30.54 65.94 25.99 28.89 67.81 26.70 27.98 68.19 25.54 28.96 66.35 26.54 29.70 65.46 2 0 24.23-999 ?-999 ?-999 ? O1 SO4 B 294 mGLU^B 211 25.57 29.84 68.63 24.98 30.53 68.20 24.71 30.29 70.84 23.87 31.05 70.34 25.95 29.86 70.03 27.14 30.83 70.22 2 0 21.55-999 ?-999 ?-999 ? O2 SO4 B 290 mLEU^B 212 24.59 29.79 72.06 25.33 29.16 72.31 24.03 30.46 74.32 24.55 29.58 75.04 23.48 30.12 72.95 22.48 28.96 73.04 3 0 19.64-999 ?-999 ?-999 ? O1 SO4 B 294 mLEU^B 213 23.89 31.73 74.70 23.28 32.27 74.12 23.59 32.88 76.81 22.42 33.01 76.49 24.58 32.26 75.85 25.61 33.27 75.36 3 0 16.64-999 ?-999 ?-999 ? O2 SO4 B 290 mTHR^B 214 24.04 33.25 78.00 25.00 33.02 78.19 23.74 35.27 79.29 24.90 35.56 78.96 23.15 33.94 78.94 22.85 33.10 80.17 2 0 13.75-999 ?-999 ?-999 ? O2 SO4 B 291 mASN.B 215 22.92 36.10 79.93 21.99 35.75 80.04 23.83 37.29 81.87 23.98 38.31 82.54 23.36 37.40 80.43 22.25 38.47 80.32 2 0 10.53-999 ?-999 ?-999 ? O2 SO4 B 290 mGLY.B 216 24.02 36.07 82.36 23.64 35.33 81.80 23.81 35.49 84.74 23.26 34.42 84.73 24.73 35.87 83.61-999.99-999.99-999.99 1 0 9.08-999 ?-999 ?-999 ? O2 SO4 B 291 mLYS.B 217 23.69 36.37 85.74 24.24 37.19 85.60 21.36 36.48 86.66 20.58 36.52 87.60 22.84 36.18 86.91 23.34 37.06 88.05 2 0 -6.45-999 ?-999 ?-999 ? O3 SO4 B 291s mGLY.B 218 20.98 36.73 85.43 21.73 36.80 84.77 18.94 38.25 85.46 17.96 38.36 86.21 19.55 36.90 85.11-999.99-999.99-999.99 1 0 9.30-999 ?-999 ?-999 ? O3 SO4 B 291 mALA.B 219 19.51 39.28 84.87 20.28 39.06 84.28 17.90 40.89 84.11 17.83 40.29 83.04 19.03 40.62 85.07 20.14 41.60 84.82 2 0 9.73-999 ?-999 ?-999 ? O2 SO4 B 290 mILE.B 220 17.00 41.78 84.51 17.00 41.97 85.50 16.99 43.36 82.79 17.83 44.06 83.34 16.10 42.43 83.58 14.98 43.24 84.30 3 0 7.77-999 ?-999 ?-999 ? O1 SO4 B 294 mGLY.B 221 16.82 43.33 81.48 16.05 42.78 81.15 19.13 43.48 80.60 19.32 42.26 80.71 17.73 44.06 80.62-999.99-999.99-999.99 1 0 7.24-999 ?-999 ?-999 ? O1 SO4 B 294 mILE.B 222 20.10 44.36 80.46 19.81 45.31 80.37 22.17 44.73 81.51 21.97 45.91 81.60 21.49 43.94 80.44 22.16 44.23 79.09 3 0 -5.49-999 ?-999 ?-999 ? O2 SO4 B 290s mILE~B 223 22.93 44.06 82.36 22.84 43.06 82.29 25.18 44.25 82.95 25.50 43.08 83.13 23.81 44.73 83.31 23.47 44.34 84.76 3 0 -3.37-999 ?-999 ?-999 ? O2 SO4 B 290s mMETB 224 25.99 45.16 82.42 25.63 46.09 82.44 28.11 44.04 82.87 28.66 43.00 82.55 27.28 44.80 81.84 28.02 46.04 81.36 2 0 -3.56-999 ?-999 ?-999 ? O2 SO4 B 290s mASP~B 225 28.16 44.56 84.11 27.63 45.40 84.21 28.67 42.42 85.34 29.53 41.66 85.83 28.91 43.93 85.21 28.56 44.61 86.55 2 0 4.76-999 ?-999 ?-999 ? O3 SO4 B 290 mGLU~B 226 27.49 41.97 84.93 26.95 42.64 84.42 27.26 39.66 84.08 27.08 38.46 84.24 27.05 40.62 85.23 25.56 40.63 85.63 2 0 7.41-999 ?-999 ?-999 ? O3 SO4 B 290 mLEU~B 227 27.62 40.16 82.92 27.80 41.15 82.92 28.91 38.33 81.98 29.95 38.74 82.46 27.73 39.28 81.77 27.90 40.04 80.45 3 0 8.74-999 ?-999 ?-999 ? O2 SO4 B 290 mPRO~B 228 28.72 37.07 81.60 27.77 36.81 81.43 30.83 36.67 80.38 30.43 37.36 79.44 29.84 36.16 81.45 29.18 34.85 81.00 3 0 11.98-999 ?-999 ?-999 ? O2 SO4 B 291 mASP~B 229 32.12 36.34 80.52 32.32 35.76 81.31 32.64 36.51 78.12 32.60 37.38 77.26 33.11 36.84 79.56 34.51 36.26 79.87 2 0 13.66-999 ?-999 ?-999 ? O3 SO4 B 290 mGLU~B 230 32.22 35.27 77.88 32.17 34.68 78.69 30.80 35.76 75.92 30.91 36.17 74.76 31.87 34.86 76.54 31.43 33.38 76.51 2 0 15.50-999 ?-999 ?-999 ? O2 SO4 B 290 mTHR~B 231 29.78 36.09 76.71 29.85 35.72 77.64 29.05 38.38 76.01 28.59 39.01 75.05 28.66 36.92 76.25 27.48 36.86 77.24 2 0 12.75-999 ?-999 ?-999 ? O2 SO4 B 290 mARG~B 232 29.91 38.90 76.88 30.19 38.29 77.62 31.19 40.39 75.45 30.98 41.33 74.66 30.38 40.25 76.75 31.23 40.60 77.97 2 0 10.57-999 ?-999 ?-999 ? O2 SO4 B 290 mLYS~B 233 32.09 39.43 75.21 32.18 38.75 75.94 31.92 39.44 72.74 32.06 40.25 71.82 32.86 39.41 73.96 33.72 38.14 73.86 2 0 13.97-999 ?-999 ?-999 ? O2 SO4 B 290 mALA~B 234 30.95 38.53 72.76 30.89 37.98 73.59 29.28 39.64 71.35 29.02 39.95 70.19 30.07 38.38 71.63 29.14 37.21 71.87 2 0 14.90-999 ?-999 ?-999 ? O2 SO4 B 290 mLEU~B 235 28.88 40.36 72.40 29.05 39.92 73.28 29.23 42.73 71.67 28.90 43.44 70.72 28.25 41.69 72.25 27.67 42.18 73.58 3 0 12.01-999 ?-999 ?-999 ? O2 SO4 B 290 mGLU~B 236 30.45 42.80 72.21 30.61 42.16 72.96 31.81 43.48 70.25 31.93 44.39 69.46 31.43 43.75 71.71 32.67 43.73 72.63 2 0 12.84-999 ?-999 ?-999 ? O2 SO4 B 290 mGLU~B 237 31.96 42.22 69.88 31.75 41.57 70.62 31.29 41.79 67.47 31.58 41.63 66.29 32.39 41.82 68.54 33.01 40.43 68.61 2 0 16.54-999 ?-999 ?-999 ? O2 SO4 B 290 mALA~B 238 30.03 41.94 67.90 29.96 42.06 68.89 28.89 43.00 65.96 29.21 44.14 66.22 28.88 41.92 67.01 27.60 42.04 67.83 2 0 16.67-999 ?-999 ?-999 ? O2 SO4 B 290 mASP.B 239 28.53 42.63 64.74 28.47 41.64 64.62 26.86 44.12 63.83 26.54 45.19 63.32 28.27 43.60 63.69 28.45 42.94 62.32 2 0 19.22-999 ?-999 ?-999 ? O2 SO4 B 290 mLEU^B 240 26.00 43.37 64.53 26.41 42.52 64.88 24.11 43.08 66.01 24.23 41.89 66.15 24.61 43.75 64.75 23.69 43.30 63.60 3 0 17.73-999 ?-999 ?-999 ? O3 SO4 B 293 mILE^B 241 23.53 43.85 66.90 23.66 44.83 66.75 21.30 43.51 67.67 20.89 44.60 67.28 22.78 43.32 68.00 23.14 44.04 69.31 3 0 15.05-999 ?-999 ?-999 ? O2 SO4 B 290 mVAL^B 242 20.51 42.44 67.79 21.01 41.59 67.92 18.55 42.38 69.15 18.86 41.38 69.81 19.05 42.54 67.73 18.44 41.44 66.87 3 0 13.27-999 ?-999 ?-999 ? O1 SO4 B 294 mALA^B 243 17.81 43.38 69.62 17.60 44.07 68.93 15.85 43.54 71.01 15.26 44.38 70.33 17.35 43.47 70.99 17.93 44.72 71.64 2 0 9.59-999 ?-999 ?-999 ? O1 SO4 B 294 mLYS^B 244 15.22 42.69 71.82 15.83 42.11 72.36 13.24 43.33 73.15 13.72 43.10 74.26 13.78 42.65 71.89 13.30 41.20 71.89 2 0 7.02-999 ?-999 ?-999 ? O1 SO4 B 294 mGLY~B 245 12.21 44.15 72.97 12.02 44.40 72.02 12.02 45.85 74.78 13.15 46.30 74.51 11.45 44.65 74.09-999.99-999.99-999.99 1 0 -3.59-999 ?-999 ?-999 ? O2 SO4 B 294s mMETB 246 11.22 46.36 75.70 10.45 45.76 75.95 12.61 47.71 77.26 13.37 48.66 77.24 11.44 47.66 76.29 10.17 48.11 76.97 2 0 -3.79-999 ?-999 ?-999 ? O1 SO4 B 294s mALA~B 247 12.77 46.71 78.11 12.09 45.97 78.03 15.20 46.73 78.33 16.13 47.47 78.70 13.88 46.73 79.07 13.82 45.55 80.00 2 0 -3.90-999 ?-999 ?-999 ? O1 SO4 B 294s mASN~B 248 15.31 45.89 77.30 14.51 45.33 77.11 16.87 47.22 75.92 18.00 47.71 76.00 16.58 45.85 76.54 16.59 44.76 75.48 2 0 6.02-999 ?-999 ?-999 ? O1 SO4 B 294 mTYR~B 249 15.84 47.85 75.36 14.98 47.35 75.37 16.54 50.16 75.81 17.53 50.86 75.59 16.02 49.19 74.77 14.71 49.72 74.19 3 0 7.75-999 ?-999 ?-999 ? O1 SO4 B 294 mGLU~B 250 15.88 50.18 76.96 15.15 49.51 77.05 17.68 50.94 78.49 18.34 51.90 78.82 16.24 51.13 77.98 15.23 51.07 79.13 2 0 8.60-999 ?-999 ?-999 ? O1 SO4 B 294 mCYH~B 251 18.17 49.71 78.53 17.52 48.99 78.29 20.57 49.81 77.80 21.70 50.15 78.10 19.58 49.49 78.90 19.85 48.02 79.25 2 0 6.75-999 ?-999 ?-999 ? O2 SO4 B 290 mLEU~B 252 20.22 49.62 76.54 19.25 49.46 76.39 21.15 50.87 74.58 21.99 51.06 73.68 21.26 49.66 75.49 21.23 48.37 74.65 3 0 8.04-999 ?-999 ?-999 ? O2 SO4 B 290 mSER~B 253 20.12 51.68 74.81 19.61 51.48 75.64 20.81 53.88 73.85 20.91 54.54 72.83 19.78 52.77 73.89 18.42 53.39 74.26 2 0 11.12-999 ?-999 ?-999 ? O1 SO4 B 290 mASP.B 254 21.54 54.10 74.95 21.27 53.51 75.72 23.85 54.36 74.58 24.57 53.77 75.42 22.62 55.11 75.03 22.81 55.63 76.46 2 0 9.84-999 ?-999 ?-999 ? O1 SO4 B 290 mGLY.B 255 24.07 54.39 73.26 23.84 55.26 72.83 26.10 53.01 72.57 26.80 53.23 71.58 24.60 53.24 72.52-999.99-999.99-999.99 1 0 10.58-999 ?-999 ?-999 ? O1 SO4 B 290 mSER.B 256 26.60 52.56 73.72 25.97 52.60 74.49 28.24 50.86 72.85 29.36 50.69 72.34 27.97 52.07 73.81 28.26 51.67 75.26 2 0 9.00-999 ?-999 ?-999 ? O1 SO4 B 290 mLEU.B 257 27.18 50.07 72.62 26.37 50.37 73.12 26.25 49.07 70.53 25.04 49.08 70.67 27.18 48.89 71.74 26.69 47.64 72.49 3 0 10.64-999 ?-999 ?-999 ? O1 SO4 B 290 mLYS.B 258 26.84 49.19 69.35 27.82 48.99 69.38 26.93 48.99 66.96 28.13 48.73 67.08 26.16 49.58 68.12 26.20 51.10 67.92 2 0 14.19-999 ?-999 ?-999 ? O1 SO4 B 290 mPRO.B 259 26.28 48.83 65.80 26.91 48.53 65.09 23.94 48.11 66.27 24.24 46.94 66.41 24.86 49.05 65.53 24.73 48.78 64.02 3 0 16.76-999 ?-999 ?-999 ? O2 SO4 B 290 mILE^B 260 22.80 48.64 66.70 22.68 49.61 66.50 20.43 48.13 66.86 20.13 49.25 66.51 21.82 47.84 67.41 21.98 48.01 68.96 3 0 15.19-999 ?-999 ?-999 ? O2 SO4 B 290 mALA^B 261 19.62 47.09 66.74 20.06 46.23 67.00 17.27 46.87 67.43 17.34 45.77 68.00 18.24 47.19 66.28 18.00 46.24 65.10 2 0 14.16-999 ?-999 ?-999 ? O1 SO4 B 294 mPHE^B 262 16.37 47.79 67.75 16.42 48.62 67.20 14.05 47.19 68.20 13.40 47.99 67.52 15.39 47.59 68.79 15.24 48.89 69.58 3 0 10.59-999 ?-999 ?-999 ? O2 SO4 B 294 mLEU^B 263 13.64 45.94 68.46 14.29 45.37 68.96 11.44 45.44 69.26 11.69 44.67 70.18 12.33 45.49 68.04 12.40 44.10 67.40 3 0 9.30-999 ?-999 ?-999 ? O2 SO4 B 294 mLEU^B 264 10.39 46.26 69.25 10.26 46.79 68.42 8.21 47.03 70.06 8.11 47.69 69.02 9.51 46.35 70.41 10.21 47.11 71.56 3 0 6.50-999 ?-999 ?-999 ? O2 SO4 B 294 mTHR^B 265 7.22 46.87 70.94 7.35 46.11 71.57 6.23 48.79 72.07 6.69 48.47 73.17 6.05 47.75 70.95 4.72 46.99 71.21 2 0 7.11-999 ?-999 ?-999 ? O2 SO4 B 294 mALA.B 266 5.85 50.04 71.80 5.54 50.19 70.86 4.66 51.01 73.68 3.67 51.65 73.36 5.92 51.07 72.84 6.11 52.46 72.23 2 0 8.06-999 ?-999 ?-999 ? O2 SO4 B 294 mLYS.B 267 4.69 50.20 74.74 5.59 49.79 74.92 3.23 51.06 76.60 2.13 51.13 77.14 3.50 49.96 75.56 3.60 48.60 76.24 2 0 7.68-999 ?-999 ?-999 ? O2 SO4 B 294 mCYH~B 268 4.20 51.94 76.85 5.06 51.78 76.36 4.54 54.40 77.34 5.50 54.46 76.57 3.96 53.06 77.78 4.41 52.71 79.18 2 0 9.69-999 ?-999 ?-999 ? O4 SO4 B 294 mGLU~B 269 3.94 55.46 77.88 3.25 55.23 78.56 5.76 57.15 77.58 6.31 57.77 76.68 4.26 56.84 77.50 3.46 57.87 78.32 2 0 12.99-999 ?-999 ?-999 ? O4 SO4 B 294 mPRO~B 270 6.43 56.74 78.67 5.90 56.25 79.36 8.69 56.44 77.60 9.51 57.15 77.00 7.86 57.03 78.75 8.27 56.44 80.11 3 0 12.29-999 ?-999 ?-999 ? O4 SO4 B 294 mVAL~B 271 8.48 55.16 77.30 7.80 54.69 77.86 8.83 55.15 74.89 9.69 55.44 74.06 9.22 54.54 76.22 9.01 53.04 76.19 3 0 9.90-999 ?-999 ?-999 ? O2 SO4 B 294 mALA~B 272 7.53 55.36 74.68 6.94 55.08 75.43 7.70 57.29 73.20 8.13 57.57 72.08 7.05 55.95 73.44 5.53 56.09 73.46 2 0 11.90-999 ?-999 ?-999 ? O2 SO4 B 294 mARG~B 273 7.78 58.13 74.24 7.41 57.75 75.09 9.87 59.40 73.85 10.37 60.13 73.01 8.36 59.49 74.10 8.04 60.38 75.32 2 0 15.06-999 ?-999 ?-999 ? O2 SO4 B 294 mASP~B 274 10.55 58.48 74.55 9.99 58.02 75.23 12.32 57.90 72.86 13.29 58.43 72.33 12.00 58.19 74.33 12.46 56.93 75.12 2 0 14.06-999 ?-999 ?-999 ? O2 SO4 B 294 mILE~B 275 11.52 57.04 72.24 10.74 56.76 72.79 11.17 57.44 69.81 11.67 57.48 68.70 11.77 56.55 70.89 11.27 55.14 70.73 3 0 13.52-999 ?-999 ?-999 ? O2 SO4 B 294 mGLY~B 276 10.11 58.16 70.15 9.78 58.00 71.08 8.33 58.50 68.46 8.14 58.78 67.30 9.50 59.09 69.21-999.99-999.99-999.99 1 0 14.34-999 ?-999 ?-999 ? O3 SO4 B 292 mVAL.B 277 7.54 57.67 69.13 7.81 57.54 70.09 5.22 57.30 69.47 5.41 57.95 70.50 6.39 57.03 68.54 6.66 55.51 68.40 3 0 12.98-999 ?-999 ?-999 ? O3 SO4 B 292 mASN.B 278 4.03 56.83 69.11 4.00 56.47 68.18 2.78 55.52 70.71 3.41 54.54 70.28 2.89 56.86 70.02 1.59 57.17 69.26 2 0 14.86-999 ?-999 ?-999 ? O4 SO4 B 292 mVAL.B 279 1.99 55.46 71.77 1.56 56.33 72.03 1.09 53.18 71.54 0.23 53.55 70.73 1.77 54.20 72.48 0.98 54.40 73.82 3 0 12.65-999 ?-999 ?-999 ? O2 SO4 B 294 mGLY.B 280 1.51 51.92 71.64 2.21 51.76 72.34 1.73 50.73 69.48 1.62 49.69 68.83 0.98 50.87 70.79-999.99-999.99-999.99 1 0 11.69-999 ?-999 ?-999 ? O2 SO4 B 294 mASP.B 281 2.50 51.75 69.08 2.49 52.54 69.70 4.32 50.61 67.92 4.95 50.43 68.96 3.27 51.69 67.84 3.98 53.02 67.54 2 0 11.60-999 ?-999 ?-999 ? O4 SO4 B 292 mMETB 282 4.47 49.86 66.83 3.81 50.04 66.10 6.75 49.52 66.13 6.66 50.40 65.26 5.51 48.88 66.72 5.07 47.73 65.84 2 0 10.34-999 ?-999 ?-999 ? O4 SO4 B 292 mVAL.B 283 7.90 49.05 66.59 7.82 48.28 67.22 10.23 48.64 65.82 10.47 47.68 66.54 9.16 49.66 66.18 9.68 50.59 67.28 3 0 9.94-999 ?-999 ?-999 ? O4 SO4 B 292 mALA.B 284 10.87 48.86 64.70 10.44 49.53 64.09 13.13 49.23 64.05 13.29 49.63 62.88 12.12 48.16 64.40 11.93 47.16 63.28 2 0 9.98-999 ?-999 ?-999 ? O4 SO4 B 292 mLYS.B 285 13.78 49.73 65.09 13.61 49.23 65.94 16.14 50.53 65.11 16.57 49.97 66.10 14.65 50.90 65.00 14.30 51.90 66.11 2 0 11.34-999 ?-999 ?-999 ? O3 SO4 B 292 mVAL.B 286 16.92 50.97 64.14 16.44 51.42 63.39 19.02 52.07 64.66 18.75 53.15 64.15 18.35 50.79 64.18 18.92 50.42 62.81 3 0 12.21-999 ?-999 ?-999 ? O3 SO4 B 293 mVAL.B 287 19.89 51.92 65.64 19.90 51.00 66.03 22.22 52.64 65.83 22.63 51.51 66.06 20.76 53.01 66.11 20.61 53.23 67.62 3 0 15.42-999 ?-999 ?-999 ? O3 SO4 B 293 mGLU.B 288 23.02 53.60 65.38 22.63 54.52 65.38 25.34 54.46 64.81 25.05 55.55 65.32 24.39 53.27 64.95 24.35 52.46 63.64 2 0 16.97-999 ?-999 ?-999 ? O3 SO4 B 293