HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-MAY-08 2ZOP COMPND PUTATIVE UNCHARACTERIZED PROTEIN TTHB164; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 SYNONYM: CRISPR-ASSOCIATED CMR5 FAMILY PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS HB8; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 GENE: TTHB164; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-11A AUTHOR K.SAKAMOTO,Y.AGARI,A.SHINKAI,S.YOKOYAMA,S.KURAMITSU,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 31 8 HET MSE B 1 8 HET MSE B 31 8 HET MSE C 31 8 HET MSE D 31 8 HET MSE E 31 8 HET MSE F 31 8 HET SO4 A 302 5 HET SO4 A 304 5 HET SO4 B 301 5 HET SO4 B 303 5 HET SO4 B 305 5 HET SO4 C 306 5 HET SO4 F 307 5 SITE 1 AC1 4 ARG A 54 GLY A 55 LYS A 56 HIS A 59 SITE 1 AC2 4 MSE A 1 ARG A 2 ARG F 92 ARG F 95 SITE 1 AC3 6 ARG A 17 LYS A 21 HOH A 200 MSE B 1 SITE 1 AC4 4 ARG B 54 GLY B 55 LYS B 56 HIS B 59 SITE 1 AC5 4 ARG A 25 THR B 3 ARG B 4 SER B 5 SITE 1 AC6 4 ARG C 4 SER C 5 HOH C 212 ARG D 25 SITE 1 AC7 5 TYR B 13 ARG E 17 LYS E 21 ARG F 17 mMETA 1 73.89 84.18 30.64 74.02 84.92 31.31 72.28 83.08 29.09 71.34 83.57 29.72 73.70 83.08 29.66 73.99 81.73 30.31 2 0 -3.56-999 ?-999 ?-999 ? O2 SO4 A 304s mARG.A 2 72.13 82.52 27.90 72.98 82.16 27.51 69.81 81.68 28.06 70.16 80.72 28.74 70.83 82.45 27.23 70.99 81.78 25.87 2 0 -3.52-999 ?-999 ?-999 ? O3 SO4 A 304s mTHR~A 3 68.56 82.11 27.99 68.41 82.91 27.42 67.19 80.13 27.95 67.53 80.01 26.77 67.50 81.41 28.72 66.22 82.24 28.83 2 0 6.36-999 ?-999 ?-999 ? O3 SO4 A 304 mARG~A 4 66.55 79.18 28.62 66.32 79.43 29.56 65.51 78.05 26.66 65.92 77.42 25.68 66.21 77.91 28.01 65.32 77.11 28.97 2 0 7.68-999 ?-999 ?-999 ? O3 SO4 A 304 mSER~A 5 64.47 78.87 26.61 64.26 79.32 27.48 64.53 79.80 24.32 64.29 79.65 23.13 63.71 79.08 25.38 62.44 79.87 25.67 2 0 9.96-999 ?-999 ?-999 ? O3 SO4 A 304 mGLN~A 6 65.49 80.60 24.77 65.57 80.65 25.76 67.26 80.35 23.13 67.54 80.50 21.94 66.35 81.34 23.85 67.17 82.35 24.63 2 0 7.89-999 ?-999 ?-999 ? O3 SO4 A 304 mVAL~A 7 67.72 79.34 23.86 67.43 79.35 24.82 67.81 77.58 22.19 68.32 77.38 21.09 68.58 78.33 23.28 69.07 77.35 24.36 3 0 6.41-999 ?-999 ?-999 ? O3 SO4 A 304 mTRP~A 8 66.58 77.18 22.50 66.29 77.41 23.43 65.50 77.34 20.30 65.56 76.85 19.17 65.74 76.47 21.53 64.37 76.13 22.13 3 0 10.15-999 ?-999 ?-999 ? O3 SO4 A 304 mALA~A 9 65.21 78.61 20.54 65.19 78.86 21.51 66.12 79.63 18.50 65.94 79.57 17.28 64.94 79.56 19.46 64.65 80.95 20.03 2 0 11.40-999 ?-999 ?-999 ? O3 SO4 A 304 mGLN~A 10 67.33 79.73 19.04 67.35 79.75 20.04 68.88 78.48 17.52 69.32 78.49 16.38 68.51 79.80 18.20 69.69 80.36 19.01 2 0 9.97-999 ?-999 ?-999 ? O1 SO4 A 304 mLYS~A 11 68.67 77.35 18.19 68.31 77.48 19.11 67.96 75.79 16.46 68.31 75.23 15.42 68.96 76.04 17.59 68.86 74.92 18.63 2 0 10.86-999 ?-999 ?-999 ? O1 SO4 A 304 mALA~A 12 66.72 76.20 16.69 66.58 76.63 17.58 66.04 76.88 14.48 65.87 76.47 13.33 65.67 76.04 15.69 64.32 76.51 16.26 2 0 14.30-999 ?-999 ?-999 ? O1 SO4 A 304 mTYR~A 13 66.57 78.07 14.77 66.62 78.26 15.75 68.05 78.29 12.88 67.98 78.34 11.65 67.01 78.99 13.75 67.61 80.23 14.43 3 0 14.41-999 ?-999 ?-999 ? O1 SO4 A 304 mGLU~A 14 69.00 77.62 13.51 68.94 77.63 14.51 69.47 75.78 11.92 69.85 75.58 10.77 70.04 76.93 12.75 71.13 76.40 13.69 2 0 14.10-999 ?-999 ?-999 ? O1 SO4 A 304 mLYS~A 15 68.55 75.02 12.51 68.33 75.27 13.45 67.20 74.40 10.54 67.26 73.78 9.47 67.94 73.90 11.78 66.97 73.15 12.70 2 0 16.69-999 ?-999 ?-999 ? O1 SO4 A 304 mVAL~A 16 66.50 75.53 10.67 66.54 75.94 11.57 66.67 76.64 8.45 66.41 76.46 7.25 65.76 76.07 9.53 64.75 77.15 10.00 3 0 17.89-999 ?-999 ?-999 ? O2 SO4 A 302 mARG~A 17 67.74 77.32 8.86 67.84 77.41 9.85 69.28 76.75 7.07 69.56 76.89 5.89 68.68 77.89 7.89 69.79 78.69 8.59 2 0 -18.91-999 ?-999 ?-999 ? O1 SO4 A 304s mGLU~A 18 69.47 75.60 7.72 69.21 75.60 8.68 69.01 73.81 6.07 69.35 73.47 4.94 70.03 74.44 7.03 70.53 73.41 8.05 2 0 19.23-999 ?-999 ?-999 ? O2 SO4 A 302 mALA~A 19 67.76 73.68 6.50 67.61 73.99 7.44 66.50 74.01 4.40 66.14 73.54 3.33 66.72 73.11 5.63 65.41 72.96 6.41 2 0 15.65-999 ?-999 ?-999 ? O2 SO4 A 302 mALA~A 20 66.72 75.31 4.57 67.02 75.56 5.49 67.50 75.98 2.31 67.27 76.43 1.19 66.55 76.25 3.47 66.75 77.68 3.99 2 0 17.63-999 ?-999 ?-999 ? O2 SO4 A 302 mLYS.A 21 68.57 75.24 2.59 68.61 74.94 3.55 69.36 73.57 0.88 70.00 73.28 -0.13 69.59 74.90 1.59 70.97 74.85 2.25 2 0 -19.05-999 ?-999 ?-999 ? O2 SO4 A 302s mGLY.A 22 68.46 72.76 1.43 68.00 73.11 2.24 66.99 71.38 -0.04 66.29 72.37 -0.25 68.21 71.46 0.84-999.99-999.99-999.99 1 0 16.08-999 ?-999 ?-999 ? O2 SO4 A 302 mGLU.A 23 66.74 70.18 -0.56 67.40 69.48 -0.33 64.39 69.69 -0.50 64.55 69.12 0.58 65.58 69.96 -1.41 65.83 68.76 -2.35 2 0 13.81-999 ?-999 ?-999 ? O2 SO4 A 302 mGLY~A 24 63.21 70.10 -0.94 63.22 70.55 -1.84 61.86 70.93 0.97 61.09 70.70 1.90 62.02 69.90 -0.14-999.99-999.99-999.99 1 0 10.70-999 ?-999 ?-999 ? O2 SO4 A 302 mARG~A 25 62.56 72.06 0.89 63.15 72.14 0.08 61.01 73.56 2.05 60.57 74.00 3.11 62.45 73.07 1.94 63.40 74.25 1.65 2 0 -12.71-999 ?-999 ?-999 ? O2 SO4 A 302s mGLY~A 26 60.26 73.46 0.95 60.73 73.10 0.15 58.02 72.91 1.79 57.07 73.32 2.46 58.87 73.87 0.97-999.99-999.99-999.99 1 0 11.88-999 ?-999 ?-999 ? O2 SO4 A 302 mGLU~A 27 58.37 71.64 1.76 59.16 71.44 1.18 58.01 70.74 3.99 57.19 70.49 4.88 57.63 70.63 2.51 57.96 69.23 1.97 2 0 8.16-999 ?-999 ?-999 ? O2 SO4 A 302 mTYR~A 28 59.26 71.12 4.22 59.80 71.27 3.40 59.03 72.44 6.26 58.66 72.34 7.43 59.79 71.31 5.57 61.27 71.68 5.50 3 0 9.75-999 ?-999 ?-999 ? O2 SO4 A 302 mARG~A 29 58.82 73.52 5.51 59.20 73.46 4.59 56.63 74.32 6.27 56.06 74.72 7.29 58.09 74.68 6.02 58.17 75.84 5.00 2 0 12.24-999 ?-999 ?-999 ? O2 SO4 A 302 mASP~A 30 56.03 73.56 5.35 56.61 73.30 4.57 54.46 72.44 6.84 53.53 72.73 7.60 54.64 73.15 5.51 54.19 72.22 4.38 2 0 9.83-999 ?-999 ?-999 ? O1 SO4 A 302 mMETA 31 55.36 71.50 7.13 56.07 71.36 6.44 55.56 71.64 9.60 54.93 71.46 10.64 55.29 70.76 8.38 56.26 69.58 8.36 2 0 8.88-999 ?-999 ?-999 ? O1 SO4 A 302 mALA~A 32 56.49 72.57 9.45 56.93 72.59 8.56 55.61 74.35 10.90 55.34 74.59 12.07 56.83 73.49 10.54 58.00 74.39 10.13 2 0 12.51-999 ?-999 ?-999 ? O2 SO4 A 302 mLEU~A 33 54.88 74.79 9.88 55.20 74.51 8.98 52.51 74.87 10.66 51.69 75.43 11.38 53.70 75.64 10.10 53.29 76.35 8.81 3 0 13.56-999 ?-999 ?-999 ? O1 SO4 A 302 mLYS~A 34 52.42 73.59 10.35 53.17 73.26 9.78 51.50 72.15 12.20 50.53 71.99 12.94 51.33 72.75 10.80 51.10 71.62 9.78 2 0 11.51-999 ?-999 ?-999 ? O1 SO4 A 302 mLEU~A 35 52.74 71.85 12.58 53.46 72.09 11.93 52.38 71.87 15.12 51.74 71.20 15.93 52.98 71.21 13.87 54.47 70.96 14.08 3 0 12.60-999 ?-999 ?-999 ? O1 SO4 A 302 mPRO~A 36 52.58 73.19 15.30 53.10 73.67 14.61 50.50 73.50 16.60 49.98 73.18 17.67 52.00 73.78 16.51 52.31 75.27 16.35 3 0 16.26-999 ?-999 ?-999 ? O1 SO4 A 302 mVAL~A 37 49.83 73.61 15.46 50.39 73.87 14.68 48.04 71.95 15.81 47.10 71.74 16.59 48.39 73.38 15.39 47.87 73.64 13.94 3 0 15.67-999 ?-999 ?-999 ? O1 SO4 A 302 mLEU~A 38 48.78 70.97 15.31 49.50 71.26 14.68 48.73 69.33 17.16 47.97 68.60 17.79 48.50 69.58 15.68 49.37 68.62 14.87 3 0 13.87-999 ?-999 ?-999 ? O1 SO4 A 302 mVAL~A 39 49.79 69.90 17.72 50.35 70.45 17.11 48.89 70.24 19.97 48.41 69.58 20.88 50.06 69.69 19.14 51.40 70.35 19.58 3 0 16.68-999 ?-999 ?-999 ? O1 SO4 A 302 mARG~A 40 48.43 71.44 19.63 48.90 71.87 18.85 45.99 71.34 20.21 45.30 71.09 21.19 47.32 72.06 20.36 47.12 73.52 19.91 2 0 19.29-999 ?-999 ?-999 ? O1 SO4 A 302 mGLN~A 41 45.63 70.99 18.98 46.31 71.21 18.28 44.30 68.83 18.88 43.30 68.29 19.34 44.35 70.35 18.72 43.88 70.72 17.31 2 0 18.28-999 ?-999 ?-999 ? O1 SO4 A 302 mALA~A 42 45.38 68.14 18.52 46.14 68.70 18.19 46.15 66.14 19.81 45.96 64.99 20.21 45.40 66.68 18.60 46.01 66.11 17.31 2 0 16.72-999 ?-999 ?-999 ? O1 SO4 A 302 mGLY~A 43 46.99 66.98 20.41 47.06 67.89 20.01 49.15 66.15 21.14 49.38 65.81 19.98 47.74 66.53 21.57-999.99-999.99-999.99 1 0 18.65-999 ?-999 ?-999 ? O1 SO4 A 302 mLEU~A 44 50.08 66.18 22.08 49.75 66.42 22.99 51.72 64.52 21.15 52.27 64.42 20.05 51.48 65.87 21.79 52.32 65.98 23.07 3 0 18.19-999 ?-999 ?-999 ? O1 SO4 A 302 mSER~A 45 51.30 63.46 21.83 50.86 63.68 22.71 50.95 61.96 19.89 51.64 61.42 19.02 51.47 62.12 21.32 50.77 61.13 22.25 2 0 17.24-999 ?-999 ?-999 ? O3 SO4 A 302 mGLN~A 46 49.74 62.45 19.64 49.29 62.88 20.42 49.91 63.19 17.28 50.09 62.77 16.14 49.15 62.36 18.30 47.69 62.80 18.31 2 0 14.70-999 ?-999 ?-999 ? O3 SO4 A 302 mALA~A 47 50.35 64.37 17.67 50.13 64.62 18.62 52.39 64.53 16.34 52.74 64.49 15.17 51.09 65.22 16.75 51.40 66.57 17.41 2 0 13.16-999 ?-999 ?-999 ? O1 SO4 A 302 mLEU~A 48 53.10 63.96 17.31 52.69 64.05 18.22 54.19 62.05 16.16 55.03 61.77 15.31 54.36 63.28 17.04 55.04 62.90 18.36 3 0 13.06-999 ?-999 ?-999 ? O3 SO4 A 302 mALA~A 49 53.11 61.32 16.37 52.50 61.67 17.09 52.54 60.47 14.13 52.86 59.70 13.23 52.85 60.11 15.59 51.68 59.33 16.20 2 0 11.50-999 ?-999 ?-999 ? O3 SO4 A 302 mPHE~A 50 51.92 61.62 13.92 51.70 62.13 14.75 52.91 62.38 11.86 53.12 61.95 10.73 51.60 62.08 12.59 50.73 63.35 12.64 3 0 8.57-999 ?-999 ?-999 ? O3 SO4 A 302 mVAL~A 51 53.81 63.12 12.52 53.53 63.41 13.44 55.88 62.18 11.58 56.41 62.04 10.49 55.09 63.44 11.91 55.96 64.33 12.81 3 0 8.04-999 ?-999 ?-999 ? O2 SO4 A 302 mASP~A 52 55.96 61.25 12.52 55.47 61.48 13.37 56.16 59.13 11.21 56.89 58.33 10.64 56.71 60.01 12.31 56.75 59.19 13.60 2 0 9.02-999 ?-999 ?-999 ? O3 SO4 A 302 mSER~A 53 54.88 59.27 10.89 54.37 59.97 11.41 54.30 59.09 8.50 53.74 58.55 7.55 54.30 58.43 9.86 52.88 57.99 10.25 2 0 6.55-999 ?-999 ?-999 ? O3 SO4 A 302 mARG.A 54 54.92 60.26 8.39 55.33 60.61 9.23 55.94 60.18 6.19 56.94 59.62 6.65 54.97 60.93 7.10 55.42 62.39 7.27 2 0 -3.51-999 ?-999 ?-999 ? O3 SO4 A 302s mGLY.A 55 55.63 60.16 4.89 54.79 60.64 4.64 57.52 60.34 3.29 58.52 59.84 2.78 56.48 59.46 3.95-999.99-999.99-999.99 1 0 -3.91-999 ?-999 ?-999 ? O3 SO4 A 302s mLYS~A 56 57.29 61.65 3.29 56.44 61.95 3.72 59.35 62.88 3.67 59.08 63.25 4.82 58.26 62.55 2.66 57.57 63.83 2.17 2 0 -3.67-999 ?-999 ?-999 ? O2 SO4 A 302s mGLU~A 57 60.59 62.74 3.21 60.65 62.44 2.26 61.77 64.36 4.71 62.07 64.45 5.89 61.76 62.99 4.04 63.04 62.82 3.21 2 0 6.93-999 ?-999 ?-999 ? O2 SO4 A 302 mALA~A 58 61.44 65.41 3.97 61.19 65.20 3.02 60.45 66.95 5.68 60.70 67.74 6.59 61.43 66.76 4.53 61.15 67.79 3.42 2 0 7.59-999 ?-999 ?-999 ? O2 SO4 A 302 mHIS~A 59 59.34 66.22 5.65 59.26 65.62 4.86 58.86 65.68 8.00 58.72 66.24 9.09 58.33 66.32 6.71 57.04 65.62 6.27 3 0 -5.54-999 ?-999 ?-999 ? O2 SO4 A 302s mLYS~A 60 59.46 64.50 7.85 59.49 64.18 6.91 61.22 64.52 9.56 61.42 64.53 10.77 60.03 63.76 8.97 60.48 62.38 8.48 2 0 7.31-999 ?-999 ?-999 ? O2 SO4 A 302 mALA~A 61 61.99 65.18 8.70 61.70 65.10 7.74 62.79 67.01 10.15 63.52 67.24 11.12 63.16 65.93 9.13 63.86 66.57 7.92 2 0 10.25-999 ?-999 ?-999 ? O2 SO4 A 302 mLEU~A 62 61.65 67.67 9.94 61.16 67.41 9.11 61.11 68.03 12.27 61.61 68.56 13.27 61.21 68.69 10.89 59.83 69.25 10.46 3 0 11.01-999 ?-999 ?-999 ? O2 SO4 A 302 mGLY~A 63 60.51 66.84 12.31 60.18 66.51 11.42 61.67 65.78 14.27 61.81 66.00 15.47 60.36 66.12 13.56-999.99-999.99-999.99 1 0 11.55-999 ?-999 ?-999 ? O2 SO4 A 302 mASN~A 64 62.63 65.25 13.52 62.39 65.11 12.56 64.68 66.15 14.52 65.30 66.18 15.57 63.92 64.89 14.10 64.74 64.06 13.10 2 0 13.79-999 ?-999 ?-999 ? O2 SO4 A 302 mASP~A 65 64.63 67.20 13.70 64.10 67.06 12.86 64.76 69.00 15.36 65.53 69.39 16.24 65.30 68.45 14.04 65.10 69.50 12.95 2 0 15.55-999 ?-999 ?-999 ? O2 SO4 A 302 mLEU~A 66 63.44 69.05 15.49 62.93 68.71 14.70 63.24 68.74 17.91 63.60 69.29 18.95 62.83 69.57 16.70 61.31 69.60 16.56 3 0 16.45-999 ?-999 ?-999 ? O2 SO4 A 302 mALA~A 67 63.21 67.42 17.77 62.91 67.08 16.88 65.06 66.83 19.29 65.40 66.80 20.47 63.61 66.56 18.89 63.43 65.09 18.52 2 0 17.73-999 ?-999 ?-999 ? O2 SO4 A 302 mGLN~A 68 65.92 67.10 18.31 65.54 67.11 17.39 67.47 68.70 19.32 68.25 68.84 20.27 67.32 67.35 18.63 68.18 67.27 17.37 2 0 16.26-999 ?-999 ?-999 ? O4 SO4 A 304 mVAL~A 69 66.71 69.69 18.86 66.13 69.45 18.08 66.38 70.86 20.96 66.94 71.54 21.82 66.74 71.00 19.49 65.75 71.96 18.80 3 0 13.61-999 ?-999 ?-999 ? O3 SO4 A 304 mLEU~A 70 65.43 69.97 21.26 65.04 69.48 20.48 66.00 68.88 23.42 65.81 68.65 24.60 65.03 69.75 22.64 63.62 69.16 22.69 3 0 14.08-999 ?-999 ?-999 ? O3 SO4 A 304 mGLY.A 71 67.05 68.38 22.76 67.09 68.61 21.78 67.88 66.06 23.35 68.61 65.32 24.02 68.03 67.57 23.45-999.99-999.99-999.99 1 0 13.70-999 ?-999 ?-999 ? O4 SO4 A 304 mTYR.A 72 66.94 65.60 22.52 66.41 66.31 22.06 67.54 63.72 21.13 67.93 64.54 20.30 66.74 64.17 22.34 65.25 63.87 22.11 3 0 17.44-999 ?-999 ?-999 ? O4 SO4 A 304 mARG.A 73 67.78 62.41 21.02 67.40 61.87 21.77 67.81 62.09 18.56 68.43 62.48 17.57 68.53 61.86 19.90 68.72 60.35 20.09 2 0 19.47-999 ?-999 ?-999 ? O4 SO4 A 304 mASP~A 74 66.50 61.84 18.56 66.14 61.55 19.44 64.21 61.93 17.74 63.86 61.81 18.91 65.68 61.98 17.36 66.00 60.85 16.37 2 0 17.34-999 ?-999 ?-999 ? O2 SO4 A 302 mLEU~A 75 63.34 62.00 16.73 63.77 62.08 15.83 61.48 60.73 17.76 60.65 60.84 18.67 61.90 61.96 16.96 61.15 61.99 15.61 3 0 14.91-999 ?-999 ?-999 ? O2 SO4 A 302 mARG~A 76 62.04 59.56 17.43 62.70 59.60 16.68 61.95 58.43 19.65 61.12 57.99 20.45 61.69 58.34 18.14 62.45 57.12 17.59 2 0 16.52-999 ?-999 ?-999 ? O2 SO4 A 302 mGLU~A 77 63.09 58.97 20.04 63.70 59.29 19.32 62.37 60.01 22.15 61.85 59.72 23.23 63.36 59.06 21.47 64.79 59.50 21.75 2 0 19.96-999 ?-999 ?-999 ? O2 SO4 A 302 mLEU~A 78 62.10 61.15 21.52 62.60 61.27 20.66 59.75 61.48 22.19 59.08 61.62 23.21 61.15 62.13 22.07 61.08 63.37 21.16 3 0 19.28-999 ?-999 ?-999 ? O2 SO4 A 302 mALA~A 79 59.33 60.77 21.15 59.98 60.72 20.39 57.89 59.12 22.31 56.86 59.03 22.97 58.02 60.12 21.16 57.77 59.41 19.82 2 0 17.73-999 ?-999 ?-999 ? O3 SO4 A 302 mGLU~A 80 58.95 58.35 22.56 59.74 58.51 21.96 58.85 58.08 24.99 58.10 57.68 25.88 58.93 57.37 23.64 60.18 56.48 23.58 2 0 20.72-999 ?-999 ?-999 ? O3 SO4 A 302 mALA~A 81 59.63 59.15 25.13 60.19 59.36 24.33 58.24 60.46 26.64 57.82 60.55 27.79 59.64 59.92 26.37 60.65 61.08 26.25 2 0 23.19-999 ?-999 ?-999 ? O3 SO4 A 302 mALA~A 82 57.52 60.81 25.58 57.98 60.69 24.70 55.20 60.24 26.19 54.32 60.48 27.02 56.16 61.34 25.74 55.67 61.96 24.42 2 0 21.78-999 ?-999 ?-999 ? O3 SO4 A 302 mARG~A 83 55.37 59.03 25.66 56.13 58.98 25.01 54.74 57.42 27.44 53.81 56.95 28.08 54.51 57.91 26.01 54.74 56.72 25.08 2 0 22.17-999 ?-999 ?-999 ? O3 SO4 A 302 mGLU~A 84 55.97 57.51 27.92 56.64 57.91 27.30 55.98 58.06 30.36 55.75 57.69 31.51 56.27 57.03 29.27 57.73 56.58 29.35 2 0 25.68-999 ?-999 ?-999 ? O3 SO4 A 302 mALA~A 85 55.96 59.33 29.99 56.12 59.48 29.02 54.42 60.35 31.72 53.36 60.06 31.15 55.73 60.41 30.95 55.82 61.75 30.25 2 0 26.84-999 ?-999 ?-999 ? O3 SO4 A 304 mGLU~A 86 54.50 60.61 33.02 55.42 60.77 33.36 52.64 61.96 33.48 53.26 62.77 32.78 53.30 60.64 33.85 53.66 60.60 35.34 2 0 28.89-999 ?-999 ?-999 ? O3 SO4 A 304 mLEU~A 87 51.42 62.19 33.94 51.06 61.48 34.54 51.38 64.75 33.57 51.38 65.45 32.55 50.68 63.40 33.56 49.39 63.50 34.39 3 0 29.05-999 ?-999 ?-999 ? O3 SO4 A 304 mLEU~A 88 51.96 65.14 34.70 51.90 64.48 35.45 53.78 66.54 33.83 53.97 67.58 33.18 52.62 66.43 34.79 53.14 66.67 36.21 3 0 26.16-999 ?-999 ?-999 ? O3 SO4 A 304 mGLN~A 89 54.56 65.48 33.74 54.30 64.72 34.33 55.23 65.58 31.41 55.87 66.24 30.58 55.71 65.48 32.86 56.53 64.20 33.07 2 0 23.78-999 ?-999 ?-999 ? O3 SO4 A 304 mTYR~A 90 54.10 64.94 31.11 53.68 64.46 31.88 53.08 66.35 29.39 53.26 66.80 28.26 53.55 64.95 29.76 52.37 63.97 29.65 3 0 25.22-999 ?-999 ?-999 ? O3 SO4 A 304 mLEU~A 91 52.46 67.04 30.35 52.38 66.56 31.22 53.14 69.35 29.95 53.10 70.26 29.13 51.97 68.38 30.09 51.04 68.83 31.21 3 0 24.71-999 ?-999 ?-999 ? O3 SO4 A 304 mARG~A 92 54.18 69.13 30.75 54.07 68.36 31.38 56.08 69.73 29.36 56.53 70.68 28.70 55.38 69.96 30.69 56.34 69.61 31.83 2 0 21.10-999 ?-999 ?-999 ? O3 SO4 A 304 mLEU~A 93 56.19 68.47 28.95 55.80 67.79 29.57 56.05 68.80 26.56 56.62 69.32 25.59 56.83 68.15 27.68 56.89 66.64 27.47 3 0 20.53-999 ?-999 ?-999 ? O3 SO4 A 304 mTHR~A 94 54.73 68.77 26.68 54.40 68.30 27.51 54.22 70.86 25.53 54.39 71.35 24.42 53.86 69.37 25.69 52.37 69.22 26.09 2 0 22.42-999 ?-999 ?-999 ? O3 SO4 A 304 mARG~A 95 54.33 71.57 26.65 54.18 71.05 27.49 55.99 73.27 25.91 56.10 74.21 25.13 54.67 73.00 26.61 54.76 73.59 28.02 2 0 20.13-999 ?-999 ?-999 ? O3 SO4 A 304 mGLU~A 96 56.99 72.45 26.21 56.73 71.75 26.88 58.33 72.32 24.13 58.89 73.09 23.36 58.32 72.57 25.63 59.27 71.61 26.35 2 0 17.00-999 ?-999 ?-999 ? O3 SO4 A 304 mVAL~A 97 57.69 71.24 23.71 57.28 70.69 24.43 56.87 72.02 21.55 57.30 72.47 20.48 57.63 70.91 22.29 56.95 69.54 22.09 3 0 18.94-999 ?-999 ?-999 ? O3 SO4 A 304 mLEU~A 98 55.76 72.48 22.12 55.53 72.05 22.99 55.83 74.82 21.35 55.80 75.48 20.31 54.99 73.55 21.49 53.71 73.85 22.30 3 0 20.39-999 ?-999 ?-999 ? O3 SO4 A 304 mALA~A 99 56.60 75.17 22.38 56.54 74.56 23.17 58.53 76.22 21.23 58.77 77.16 20.47 57.44 76.37 22.31 58.10 76.64 23.66 2 0 17.13-999 ?-999 ?-999 ? O3 SO4 A 304 mALA~A 100 59.18 75.06 21.18 58.91 74.40 21.88 59.58 74.83 18.78 60.11 75.42 17.85 60.22 74.81 20.17 60.90 73.46 20.44 2 0 15.84-999 ?-999 ?-999 ? O3 SO4 A 304 mALA~A 101 58.42 74.19 18.66 58.09 73.76 19.50 57.37 75.55 16.88 57.54 75.85 15.69 57.70 74.14 17.39 56.42 73.33 17.56 2 0 17.69-999 ?-999 ?-999 ? O2 SO4 A 302 mGLU~A 102 56.88 76.42 17.76 56.76 76.06 18.69 57.78 78.49 16.75 57.65 79.28 15.82 56.56 77.78 17.34 56.00 78.59 18.52 2 0 19.62-999 ?-999 ?-999 ? O3 SO4 A 304 mTRP~A 103 58.97 78.22 17.30 58.95 77.58 18.07 60.48 78.34 15.38 60.85 79.11 14.49 60.17 78.86 16.78 61.37 78.63 17.72 3 0 16.82-999 ?-999 ?-999 ? O3 SO4 A 304 mPHE~A 104 60.34 77.03 15.17 60.06 76.51 15.98 59.62 77.12 12.88 60.00 77.49 11.76 60.57 76.45 13.86 60.30 74.95 13.88 3 0 17.64-999 ?-999 ?-999 ? O2 SO4 A 302 mLYS~A 105 58.37 77.28 13.31 58.21 76.92 14.23 57.72 79.34 12.13 57.68 79.73 10.96 57.34 77.91 12.49 56.00 77.90 13.23 2 0 17.33-999 ?-999 ?-999 ? O2 SO4 A 302 mARG~A 106 58.09 80.12 13.13 58.08 79.67 14.03 59.67 81.67 11.98 59.63 82.50 11.07 58.47 81.51 12.92 58.78 82.17 14.27 2 0 20.61-999 ?-999 ?-999 ? O3 SO4 A 304 mPHE~A 107 60.72 80.88 12.19 60.64 80.25 12.96 61.62 80.41 9.93 62.26 80.83 8.97 61.88 80.98 11.32 63.10 80.33 11.98 3 0 19.51-999 ?-999 ?-999 ? O3 SO4 A 304 mALA~A 108 60.68 79.48 9.82 60.24 79.20 10.68 59.63 80.01 7.69 59.85 80.14 6.49 60.34 78.92 8.50 59.44 77.69 8.64 2 0 17.40-999 ?-999 ?-999 ? O2 SO4 A 302 mGLN~A 109 58.78 80.78 8.37 58.70 80.55 9.34 58.96 82.97 7.24 58.72 83.58 6.21 58.03 81.87 7.72 57.03 82.49 8.71 2 0 19.39-999 ?-999 ?-999 ? O1 SO4 A 302 mALA~A 110 60.02 83.22 7.99 60.10 82.64 8.80 62.09 83.84 6.69 62.60 84.67 5.94 60.98 84.26 7.65 61.60 84.82 8.91 2 0 22.37-999 ?-999 ?-999 ? O2 SO4 A 302 mLEU~A 111 62.45 82.56 6.71 61.90 81.99 7.33 63.23 81.19 4.69 64.05 81.05 3.79 63.56 82.05 5.91 64.51 81.27 6.81 3 0 20.98-999 ?-999 ?-999 ? O2 SO4 A 302 mILE~A 112 62.04 80.60 4.66 61.46 80.78 5.46 60.42 80.32 2.84 59.34 80.36 3.42 61.65 79.75 3.55 61.35 78.31 4.04 3 0 18.01-999 ?-999 ?-999 ? O2 SO4 A 302 mGLU.A 113 60.59 80.76 1.60 61.51 80.66 1.24 58.44 80.27 0.42 58.87 79.13 0.15 59.47 81.33 0.85 59.98 82.07 -0.39 2 0 19.07-999 ?-999 ?-999 ? O2 SO4 A 302 mMETB 1 25.77 83.58 -1.84 25.57 84.49 -2.19 27.52 81.89 -1.54 28.01 80.83 -1.14 26.06 82.21 -1.31 25.19 81.18 -2.01 2 0 -3.86-999 ?-999 ?-999 ? O1 SO4 B 301s mARG.B 2 28.21 82.82 -2.19 27.66 83.61 -2.45 30.41 81.85 -1.49 30.90 80.78 -1.81 29.63 82.69 -2.51 30.23 84.10 -2.60 2 0 -3.25-999 ?-999 ?-999 ? O1 SO4 B 301s mTHR~B 3 30.50 82.35 -0.26 30.02 83.22 -0.14 30.87 80.21 1.08 29.71 79.82 0.97 31.24 81.67 0.82 31.10 82.49 2.13 2 0 -4.07-999 ?-999 ?-999 ? O4 SO4 B 305s mARG~B 4 31.87 79.40 1.43 32.77 79.83 1.47 30.74 77.88 2.96 29.79 77.09 3.01 31.62 77.99 1.72 32.93 77.23 1.95 2 0 -3.79-999 ?-999 ?-999 ? O4 SO4 B 305s mSER~B 5 31.06 78.67 3.98 31.86 79.25 3.82 28.87 79.13 4.93 27.91 78.63 5.50 30.30 78.67 5.21 30.95 79.60 6.24 2 0 -3.81-999 ?-999 ?-999 ? O1 SO4 B 305s mGLN~B 6 28.74 80.10 4.01 29.61 80.39 3.61 26.55 79.59 3.00 25.34 79.57 3.20 27.44 80.65 3.65 27.63 81.84 2.71 2 0 6.32-999 ?-999 ?-999 ? O1 SO4 B 305 mVAL~B 7 27.17 78.70 2.23 28.15 78.83 2.14 25.86 76.69 2.66 24.71 76.27 2.60 26.42 77.62 1.59 27.32 76.81 0.63 3 0 6.90-999 ?-999 ?-999 ? O1 SO4 B 301 mTRP~B 8 26.69 76.35 3.65 27.61 76.72 3.59 25.09 76.17 5.49 24.10 75.53 5.86 26.22 75.48 4.72 27.35 75.13 5.68 3 0 8.82-999 ?-999 ?-999 ? O1 SO4 B 305 mALA~B 9 25.24 77.47 5.71 26.08 77.85 5.33 22.88 78.24 5.76 21.86 78.01 6.41 24.24 78.26 6.44 24.72 79.72 6.58 2 0 9.87-999 ?-999 ?-999 ? O1 SO4 B 305 mGLN~B 10 22.86 78.48 4.45 23.76 78.64 4.04 20.94 77.11 3.69 19.71 77.00 3.78 21.60 78.48 3.72 21.82 79.02 2.30 2 0 10.49-999 ?-999 ?-999 ? O1 SO4 B 301 mLYS~B 11 21.73 76.05 3.58 22.71 76.25 3.52 20.66 74.37 4.97 19.62 73.72 5.14 21.16 74.70 3.56 22.22 73.68 3.11 2 0 11.55-999 ?-999 ?-999 ? O4 SO4 B 301 mALA~B 12 21.39 74.84 5.98 22.20 75.35 5.71 19.68 75.36 7.61 18.77 74.88 8.29 20.99 74.61 7.37 22.07 75.12 8.32 2 0 14.19-999 ?-999 ?-999 ? O1 SO4 B 305 mTYR~B 13 19.60 76.57 7.05 20.43 76.83 6.55 17.18 76.66 6.66 16.13 76.65 7.33 18.42 77.42 7.16 18.67 78.70 6.35 3 0 -15.29-999 ?-999 ?-999 ? O1 SO4 B 301s mGLU~B 14 17.29 76.01 5.51 18.19 76.10 5.08 15.76 74.11 5.88 14.56 73.90 6.09 16.18 75.25 4.95 16.56 74.67 3.59 2 0 15.48-999 ?-999 ?-999 ? O4 SO4 B 301 mLYS~B 15 16.73 73.39 6.45 17.66 73.68 6.20 15.71 72.76 8.61 14.73 72.16 9.03 16.44 72.29 7.36 17.74 71.57 7.78 2 0 17.88-999 ?-999 ?-999 ? O4 SO4 B 301 mVAL~B 16 16.21 73.83 9.22 17.02 74.23 8.78 14.16 74.79 10.11 13.25 74.52 10.88 15.59 74.34 10.43 16.40 75.53 11.00 3 0 17.97-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~B 17 14.00 75.46 8.98 14.84 75.60 8.46 11.70 74.78 8.52 10.58 74.90 9.02 12.69 75.94 8.53 12.82 76.53 7.12 2 0 20.26-999 ?-999 ?-999 ? O4 SO4 B 301 mGLU~B 18 12.11 73.64 7.97 13.04 73.67 7.60 10.92 71.97 9.33 9.76 71.78 9.68 11.24 72.48 7.92 11.90 71.34 7.12 2 0 19.49-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~B 19 11.97 71.77 10.12 12.85 71.99 9.71 10.94 72.13 12.38 10.26 71.61 13.26 11.82 71.27 11.49 13.20 71.11 12.13 2 0 15.88-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~B 20 10.96 73.44 12.17 11.56 73.74 11.42 8.67 74.10 12.81 7.88 74.39 13.70 10.16 74.35 12.98 10.50 75.79 12.64 2 0 17.45-999 ?-999 ?-999 ? O4 SO4 B 303 mLYS~B 21 8.29 73.54 11.66 9.04 73.33 11.03 6.30 72.07 12.10 5.17 72.12 12.57 6.89 73.28 11.37 6.69 73.11 9.86 2 0 19.21-999 ?-999 ?-999 ? O4 SO4 B 303 mGLY~B 22 7.07 70.98 12.19 7.98 71.07 11.79 6.65 69.75 14.35 7.23 70.63 14.98 6.56 69.79 12.84-999.99-999.99-999.99 1 0 16.59-999 ?-999 ?-999 ? O4 SO4 B 303 mGLU.B 23 6.03 68.73 14.94 5.56 68.11 14.31 7.46 68.10 16.74 8.12 67.41 15.95 6.05 68.54 16.39 5.05 67.46 16.81 2 0 14.34-999 ?-999 ?-999 ? O4 SO4 B 303 mGLY~B 24 7.93 68.48 17.92 7.30 69.02 18.48 10.25 69.21 17.95 11.46 69.04 18.09 9.27 68.12 18.32-999.99-999.99-999.99 1 0 10.90-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~B 25 9.72 70.34 17.48 8.72 70.34 17.42 11.38 71.95 18.29 12.52 72.42 18.12 10.55 71.48 17.10 9.67 72.63 16.58 2 0 12.97-999 ?-999 ?-999 ? O4 SO4 B 303 mGLY~B 26 10.82 71.82 19.49 9.90 71.43 19.48 12.72 71.34 21.00 13.78 71.84 21.39 11.52 72.23 20.69-999.99-999.99-999.99 1 0 11.83-999 ?-999 ?-999 ? O4 SO4 B 303 mGLU~B 27 12.55 70.03 20.83 11.64 69.77 20.52 14.74 69.24 20.05 15.93 69.16 20.36 13.63 69.07 21.09 13.07 67.64 21.03 2 0 8.09-999 ?-999 ?-999 ? O4 SO4 B 303 mTYR~B 28 14.34 69.50 18.81 13.35 69.52 18.70 16.16 70.91 18.09 17.40 70.83 18.06 15.28 69.71 17.71 14.51 70.02 16.43 3 0 9.72-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~B 29 15.51 72.00 18.46 14.51 71.91 18.44 17.12 72.99 20.04 18.26 73.46 20.03 16.19 73.23 18.86 15.17 74.32 19.22 2 0 12.17-999 ?-999 ?-999 ? O4 SO4 B 303 mASP~B 30 16.65 72.26 21.05 15.71 71.95 20.93 18.80 71.32 21.82 19.85 71.64 22.36 17.47 71.97 22.23 16.74 71.02 23.19 2 0 9.70-999 ?-999 ?-999 ? O1 SO4 B 303 mMETB 31 18.73 70.39 20.87 17.80 70.22 20.52 20.77 70.61 19.52 21.99 70.56 19.57 19.92 69.71 20.39 19.54 68.46 19.60 2 0 8.89-999 ?-999 ?-999 ? O1 SO4 B 303 mALA~B 32 20.12 71.43 18.71 19.12 71.36 18.74 21.68 73.28 18.71 22.81 73.62 18.37 20.84 72.34 17.84 19.86 73.14 16.99 2 0 12.49-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~B 33 21.12 73.67 19.86 20.21 73.29 20.01 23.02 73.99 21.50 23.95 74.71 21.85 21.80 74.58 20.79 20.81 75.07 21.84 3 0 13.36-999 ?-999 ?-999 ? O1 SO4 B 303 mLYS~B 34 23.01 72.68 21.71 22.21 72.20 21.35 25.22 71.40 21.56 26.36 71.23 22.04 24.12 72.02 22.42 23.56 70.94 23.35 2 0 11.73-999 ?-999 ?-999 ? O1 SO4 B 303 mLEU~B 35 24.90 71.06 20.32 23.97 71.29 20.04 27.23 71.13 19.32 28.27 70.48 19.36 25.89 70.41 19.46 25.29 70.14 18.07 3 0 12.81-999 ?-999 ?-999 ? O1 SO4 B 303 mPRO~B 36 27.23 72.46 19.16 26.34 72.92 19.14 29.48 72.91 20.20 30.63 72.49 20.01 28.53 73.13 19.02 28.15 74.61 18.83 3 0 16.42-999 ?-999 ?-999 ? O1 SO4 B 303 mVAL~B 37 29.01 73.17 21.41 28.06 73.48 21.45 30.28 71.54 22.72 31.40 71.24 23.18 29.87 73.00 22.57 29.21 73.57 23.87 3 0 16.28-999 ?-999 ?-999 ? O1 SO4 B 303 mLEU~B 38 29.40 70.62 22.33 28.53 70.98 22.00 30.93 68.91 21.50 31.88 68.24 21.91 29.73 69.20 22.40 28.54 68.34 21.94 3 0 14.13-999 ?-999 ?-999 ? O1 SO4 B 303 mVAL~B 39 30.89 69.41 20.27 30.05 69.92 20.06 33.26 69.89 19.83 34.33 69.29 19.80 31.99 69.21 19.34 31.61 69.73 17.92 3 0 16.97-999 ?-999 ?-999 ? O1 SO4 B 303 mARG~B 40 33.15 71.13 20.29 32.21 71.50 20.27 34.99 71.25 22.02 36.21 71.08 22.04 34.31 71.87 20.79 33.93 73.31 21.15 2 0 18.44-999 ?-999 ?-999 ? O1 SO4 B 305 mGLN~B 41 34.19 70.92 23.03 33.22 71.08 22.85 34.95 68.85 24.30 35.94 68.40 24.86 34.71 70.36 24.28 33.76 70.70 25.44 2 0 18.82-999 ?-999 ?-999 ? O1 SO4 B 303 mALA~B 42 34.05 68.08 23.69 33.30 68.57 23.26 34.84 65.99 22.46 35.25 64.83 22.49 34.20 66.62 23.70 32.85 65.96 23.95 2 0 17.21-999 ?-999 ?-999 ? O1 SO4 B 303 mGLY~B 43 34.93 66.74 21.36 34.58 67.67 21.45 34.43 65.70 19.20 33.33 65.37 19.65 35.52 66.19 20.15-999.99-999.99-999.99 1 0 19.09-999 ?-999 ?-999 ? O1 SO4 B 303 mLEU~B 44 34.73 65.63 17.91 35.67 65.89 17.68 33.14 63.82 17.14 31.92 63.66 17.20 33.74 65.20 16.91 34.34 65.28 15.50 3 0 18.41-999 ?-999 ?-999 ? O2 SO4 B 303 mSER~B 45 34.01 62.81 17.26 34.97 63.09 17.21 32.58 61.30 18.63 31.52 60.70 18.49 33.54 61.43 17.47 34.73 60.50 17.71 2 0 17.40-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~B 46 32.94 61.85 19.78 33.83 62.31 19.78 30.77 62.53 20.72 29.70 62.03 21.01 32.07 61.76 20.94 32.76 62.28 22.20 2 0 14.82-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~B 47 30.88 63.74 20.18 31.82 64.04 19.98 28.70 63.80 19.04 27.50 63.76 19.34 29.69 64.55 19.93 30.08 65.86 19.28 2 0 13.48-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~B 48 29.19 63.20 17.95 30.18 63.30 17.83 27.74 61.21 17.69 26.59 60.85 17.43 28.31 62.47 17.04 29.06 62.07 15.76 3 0 13.24-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~B 49 28.54 60.53 18.51 29.46 60.92 18.62 26.96 59.69 20.14 25.99 58.95 20.30 28.07 59.32 19.17 29.22 58.64 19.91 2 0 11.79-999 ?-999 ?-999 ? O2 SO4 B 303 mPHE~B 50 27.09 60.85 20.78 27.92 61.36 20.57 24.75 61.53 20.99 23.68 61.06 21.41 26.06 61.29 21.72 26.48 62.59 22.40 3 0 8.85-999 ?-999 ?-999 ? O2 SO4 B 303 mVAL~B 51 24.82 62.27 19.89 25.74 62.59 19.65 22.98 61.31 18.56 21.76 61.17 18.60 23.62 62.57 19.12 23.93 63.54 17.95 3 0 8.16-999 ?-999 ?-999 ? O4 SO4 B 303 mASP~B 52 23.81 60.40 18.07 24.78 60.64 18.15 22.74 58.17 18.49 22.04 57.24 18.11 23.33 59.15 17.48 24.48 58.46 16.72 2 0 9.31-999 ?-999 ?-999 ? O4 SO4 B 303 mSER~B 53 23.03 58.38 19.77 23.61 59.17 19.95 21.32 58.08 21.57 20.84 57.48 22.52 22.51 57.49 20.81 23.63 57.15 21.81 2 0 6.91-999 ?-999 ?-999 ? O2 SO4 B 303 mARG.B 54 20.85 59.25 21.14 21.33 59.64 20.36 18.42 59.14 21.49 18.22 58.67 20.37 19.71 59.88 21.81 19.57 61.35 21.39 2 0 -3.69-999 ?-999 ?-999 ? O2 SO4 B 303s mGLY.B 55 17.53 59.05 22.48 17.81 59.49 23.34 15.28 59.07 21.41 14.65 58.46 20.55 16.28 58.35 22.29-999.99-999.99-999.99 1 0 -3.76-999 ?-999 ?-999 ? O2 SO4 B 303s mLYS~B 56 15.14 60.38 21.61 15.74 60.75 22.33 14.54 61.36 19.37 15.66 61.73 19.01 14.20 61.19 20.85 14.07 62.57 21.49 2 0 -3.63-999 ?-999 ?-999 ? O4 SO4 B 303s mGLU~B 57 13.55 61.10 18.53 12.70 60.82 18.98 14.05 62.64 16.67 14.78 62.84 15.70 13.67 61.21 17.08 12.35 60.82 16.42 2 0 7.02-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~B 58 13.55 63.62 17.41 12.98 63.31 18.17 15.27 65.38 17.43 15.85 66.25 16.79 13.82 65.02 17.14 12.89 65.91 17.96 2 0 7.53-999 ?-999 ?-999 ? O4 SO4 B 303 mHIS~B 59 15.85 64.71 18.41 15.27 64.04 18.87 18.16 64.40 17.68 19.14 65.04 17.29 17.24 64.96 18.76 17.57 64.33 20.11 3 0 -5.55-999 ?-999 ?-999 ? O4 SO4 B 303s mLYS~B 60 17.83 63.22 17.18 17.00 62.82 17.57 18.44 63.21 14.78 19.33 63.14 13.93 18.63 62.59 16.15 18.32 61.08 16.11 2 0 7.50-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~B 61 17.29 63.85 14.55 16.66 63.84 15.33 18.00 65.62 13.02 18.42 65.85 11.90 17.02 64.48 13.27 15.58 65.01 13.22 2 0 10.43-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~B 62 18.35 66.34 14.09 17.92 66.05 14.94 20.58 66.94 13.37 21.10 67.51 12.41 19.29 67.45 13.98 19.55 68.05 15.37 3 0 11.20-999 ?-999 ?-999 ? O4 SO4 B 303 mGLY~B 63 21.09 65.83 13.92 20.57 65.47 14.69 22.18 64.80 11.97 23.07 65.04 11.14 22.32 65.24 13.41-999.99-999.99-999.99 1 0 11.91-999 ?-999 ?-999 ? O4 SO4 B 303 mASN~B 64 21.07 64.15 11.65 20.44 64.01 12.41 20.80 64.87 9.32 21.38 64.79 8.23 20.81 63.69 10.29 19.47 62.95 10.21 2 0 13.83-999 ?-999 ?-999 ? O4 SO4 B 303 mASP~B 65 20.15 65.97 9.71 19.73 65.89 10.61 21.47 67.78 8.64 21.80 68.25 7.54 20.09 67.16 8.86 19.19 68.24 9.47 2 0 15.80-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~B 66 22.28 67.81 9.69 21.91 67.39 10.52 24.48 67.56 8.66 25.24 68.10 7.86 23.61 68.40 9.59 24.24 68.52 10.98 3 0 16.35-999 ?-999 ?-999 ? O1 SO4 B 305 mALA~B 67 24.36 66.24 8.76 23.72 65.92 9.46 24.76 65.64 6.42 25.64 65.77 5.56 25.14 65.37 7.89 24.87 63.91 8.25 2 0 17.43-999 ?-999 ?-999 ? O1 SO4 B 305 mGLN~B 68 23.47 65.72 6.13 22.85 65.59 6.91 23.52 67.35 4.28 23.90 67.50 3.12 23.02 65.99 4.77 21.50 65.92 4.68 2 0 16.90-999 ?-999 ?-999 ? O4 SO4 B 301 mVAL~B 69 23.53 68.35 5.16 23.19 68.13 6.07 25.49 69.53 4.32 25.93 70.22 3.39 24.02 69.65 4.75 23.90 70.69 5.90 3 0 14.07-999 ?-999 ?-999 ? O4 SO4 B 301 mLEU~B 70 26.23 68.64 4.97 25.75 68.13 5.68 27.91 67.46 3.49 29.07 67.18 3.15 27.64 68.47 4.63 28.43 68.08 5.89 3 0 13.14-999 ?-999 ?-999 ? O1 SO4 B 305 mGLY.B 71 26.85 66.92 2.91 25.97 67.19 3.28 26.95 64.50 2.14 27.29 63.66 1.31 27.03 65.98 1.81-999.99-999.99-999.99 1 0 14.75-999 ?-999 ?-999 ? O4 SO4 B 301 mTYR.B 72 26.51 64.18 3.35 26.29 64.95 3.94 24.92 62.38 3.73 24.04 63.24 3.86 26.39 62.78 3.75 26.98 62.57 5.15 3 0 18.52-999 ?-999 ?-999 ? O4 SO4 B 301 mARG.B 73 24.65 61.10 3.55 25.45 60.51 3.45 22.59 60.78 4.86 21.40 61.08 4.93 23.28 60.62 3.51 23.24 59.15 3.08 2 0 20.63-999 ?-999 ?-999 ? O4 SO4 B 301 mASP~B 74 23.34 60.56 5.94 24.29 60.33 5.74 23.87 60.67 8.35 25.07 60.58 8.06 22.79 60.66 7.28 21.81 59.51 7.55 2 0 17.25-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~B 75 23.43 60.76 9.60 22.44 60.81 9.70 25.26 59.57 10.76 26.46 59.70 11.01 24.35 60.80 10.72 23.59 60.92 12.03 3 0 14.84-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~B 76 24.68 58.39 10.51 23.70 58.43 10.32 26.65 57.27 9.57 27.78 56.96 9.93 25.47 57.16 10.53 24.61 55.96 10.14 2 0 16.28-999 ?-999 ?-999 ? O4 SO4 B 303 mGLU~B 77 26.38 57.74 8.36 25.43 57.98 8.21 28.49 58.92 7.78 29.68 58.70 7.61 27.43 57.89 7.37 26.80 58.25 6.02 2 0 19.69-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~B 78 28.05 60.05 8.33 27.05 60.12 8.41 29.90 60.53 9.86 31.11 60.76 9.85 28.98 61.08 8.77 28.21 62.30 9.32 3 0 19.10-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~B 79 29.31 59.81 10.81 28.32 59.72 10.69 31.08 58.20 11.40 32.17 58.06 11.96 30.05 59.22 11.91 29.07 58.54 12.89 2 0 17.81-999 ?-999 ?-999 ? O4 SO4 B 303 mGLU~B 80 30.73 57.50 10.32 29.82 57.71 9.97 32.81 57.23 9.08 33.95 56.76 9.14 31.64 56.51 9.73 30.92 55.66 8.68 2 0 20.91-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~B 81 32.53 58.36 8.45 31.57 58.62 8.46 34.57 59.61 8.85 35.79 59.63 8.62 33.58 59.14 7.79 32.96 60.34 7.07 2 0 19.88-999 ?-999 ?-999 ? O1 SO4 A 302 mALA~B 82 34.05 59.99 10.01 33.05 59.91 10.06 35.79 59.37 11.66 36.95 59.62 11.97 34.89 60.48 11.09 34.02 61.06 12.20 2 0 19.35-999 ?-999 ?-999 ? O1 SO4 A 302 mARG~B 83 35.27 58.16 11.75 34.33 58.07 11.43 37.10 56.51 11.34 38.10 55.92 11.75 36.07 57.07 12.31 35.16 55.95 12.82 2 0 19.38-999 ?-999 ?-999 ? O3 SO4 A 302 mGLU~B 84 36.88 56.72 10.04 36.04 57.23 9.84 38.88 57.24 8.66 39.93 56.86 8.12 37.79 56.23 9.03 37.02 55.85 7.76 2 0 16.89-999 ?-999 ?-999 ? O3 SO4 A 302 mALA~B 85 38.65 58.50 8.98 37.78 58.65 9.47 40.95 59.52 9.28 41.10 59.09 10.42 39.58 59.57 8.64 38.94 60.93 8.94 2 0 14.37-999 ?-999 ?-999 ? O3 SO4 A 302 mGLU~B 86 41.96 59.97 8.53 41.71 60.22 7.60 43.24 61.38 9.85 42.24 62.10 9.76 43.30 60.07 9.08 44.34 60.12 7.96 2 0 11.05-999 ?-999 ?-999 ? O3 SO4 A 302 mLEU~B 87 44.28 61.71 10.61 45.05 61.07 10.56 43.88 64.25 10.80 42.99 64.93 11.28 44.26 62.91 11.44 45.60 63.07 12.16 3 0 11.29-999 ?-999 ?-999 ? O1 SO4 A 302 mLEU~B 88 44.56 64.64 9.73 45.27 64.01 9.41 42.83 65.96 8.57 42.15 66.99 8.66 44.25 65.92 9.10 45.24 66.22 7.96 3 0 10.07-999 ?-999 ?-999 ? O1 SO4 A 302 mGLN~B 89 42.37 64.83 8.05 43.02 64.07 8.05 40.00 64.80 8.67 38.92 65.37 8.52 41.02 64.74 7.52 40.88 63.45 6.69 2 0 12.12-999 ?-999 ?-999 ? O1 SO4 A 302 mTYR~B 90 40.36 64.25 9.83 41.27 63.83 9.81 39.36 65.68 11.56 38.28 66.10 11.96 39.49 64.27 11.01 40.06 63.37 12.11 3 0 14.90-999 ?-999 ?-999 ? O1 SO4 A 302 mLEU~B 91 40.47 66.41 11.60 41.29 65.95 11.26 39.65 68.67 11.19 38.97 69.59 11.63 40.45 67.77 12.12 41.87 68.32 12.27 3 0 15.14-999 ?-999 ?-999 ? O3 SO4 B 305 mARG~B 92 39.74 68.39 9.89 40.33 67.62 9.66 37.50 68.95 9.06 36.71 69.89 9.04 39.01 69.18 8.91 39.43 68.80 7.49 2 0 12.07-999 ?-999 ?-999 ? O3 SO4 B 305 mLEU~B 93 37.11 67.69 9.19 37.86 67.02 9.16 35.19 67.97 10.64 34.03 68.39 10.73 35.71 67.34 9.35 35.56 65.82 9.41 3 0 13.59-999 ?-999 ?-999 ? O3 SO4 B 305 mTHR~B 94 36.05 68.05 11.64 36.95 67.66 11.44 35.33 70.13 12.71 34.28 70.59 13.16 35.69 68.65 12.92 36.86 68.54 13.92 2 0 14.26-999 ?-999 ?-999 ? O3 SO4 B 305 mARG~B 95 36.19 70.87 12.00 37.00 70.38 11.69 34.63 72.44 10.93 33.83 73.33 11.18 35.92 72.29 11.74 37.08 72.92 10.95 2 0 10.74-999 ?-999 ?-999 ? O3 SO4 B 305 mGLU~B 96 34.47 71.55 9.96 35.21 70.89 9.90 32.01 71.34 9.85 31.05 72.11 9.70 33.31 71.53 9.07 33.51 70.38 8.08 2 0 9.83-999 ?-999 ?-999 ? O1 SO4 B 305 mVAL~B 97 31.98 70.31 10.68 32.83 69.78 10.70 30.52 71.12 12.49 29.36 71.45 12.72 30.81 70.01 11.48 31.00 68.65 12.21 3 0 12.73-999 ?-999 ?-999 ? O1 SO4 B 305 mLEU~B 98 31.56 71.68 13.09 32.45 71.30 12.83 30.75 73.98 13.37 29.80 74.57 13.89 31.39 72.76 14.06 32.75 73.17 14.65 3 0 12.43-999 ?-999 ?-999 ? O1 SO4 B 305 mALA~B 99 31.28 74.36 12.21 32.05 73.80 11.90 29.27 75.28 11.13 28.45 76.15 11.35 30.75 75.50 11.46 31.55 75.71 10.17 2 0 9.01-999 ?-999 ?-999 ? O1 SO4 B 305 mALA~B 100 28.95 74.10 10.60 29.72 73.47 10.46 26.67 73.78 11.51 25.54 74.27 11.47 27.57 73.78 10.26 27.49 72.42 9.56 2 0 10.65-999 ?-999 ?-999 ? O1 SO4 B 305 mALA~B 101 27.17 73.23 12.62 28.10 72.87 12.52 26.06 74.57 14.37 24.98 74.80 14.89 26.40 73.17 13.86 27.15 72.40 14.95 2 0 13.89-999 ?-999 ?-999 ? O1 SO4 B 305 mGLU~B 102 27.00 75.50 14.22 27.85 75.19 13.79 25.61 77.48 13.85 24.79 78.22 14.40 26.75 76.86 14.66 28.02 77.71 14.54 2 0 12.89-999 ?-999 ?-999 ? O1 SO4 B 305 mTRP~B 103 25.54 77.16 12.57 26.26 76.55 12.24 23.11 77.13 12.15 22.11 77.86 12.15 24.47 77.69 11.73 24.75 77.38 10.25 3 0 12.09-999 ?-999 ?-999 ? O1 SO4 B 305 mPHE~B 104 23.08 75.85 12.51 23.96 75.38 12.45 21.37 75.81 14.25 20.18 76.00 14.44 21.86 75.19 12.95 22.10 73.69 13.18 3 0 15.47-999 ?-999 ?-999 ? O1 SO4 B 305 mLYS~B 105 22.31 76.10 15.14 23.24 75.87 14.86 21.37 78.10 16.21 20.30 78.41 16.73 21.98 76.71 16.43 23.24 76.82 17.30 2 0 17.16-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~B 106 22.06 78.92 15.42 22.91 78.52 15.05 20.21 80.30 14.50 19.33 81.04 14.96 21.61 80.27 15.13 22.62 80.97 14.22 2 0 16.23-999 ?-999 ?-999 ? O1 SO4 B 305 mPHE~B 107 19.98 79.49 13.47 20.76 78.93 13.19 17.58 78.85 13.69 16.42 79.23 13.57 18.68 79.47 12.83 18.77 78.79 11.45 3 0 17.28-999 ?-999 ?-999 ? O1 SO4 B 305 mALA~B 108 17.95 77.92 14.55 18.92 77.68 14.54 16.49 78.39 16.41 15.29 78.50 16.70 16.97 77.30 15.44 17.60 76.15 16.22 2 0 17.29-999 ?-999 ?-999 ? O4 SO4 B 303 mGLN~B 109 17.43 79.19 16.89 18.35 78.98 16.56 16.20 81.31 17.22 15.36 81.89 17.92 17.15 80.28 17.82 18.44 80.98 18.22 2 0 19.07-999 ?-999 ?-999 ? O1 SO4 B 303 mALA~B 110 16.36 81.55 15.93 17.07 81.01 15.49 14.22 81.99 14.68 13.26 82.74 14.51 15.54 82.53 15.23 16.34 83.14 14.09 2 0 21.33-999 ?-999 ?-999 ? O1 SO4 B 305 mLEU~B 111 14.15 80.69 14.41 14.98 80.17 14.64 12.06 79.24 14.69 10.88 79.06 14.38 12.94 80.13 13.82 13.31 79.35 12.55 3 0 20.88-999 ?-999 ?-999 ? O4 SO4 B 303 mILE~B 112 12.61 78.69 15.76 13.57 78.93 15.92 11.50 78.39 17.97 10.30 78.55 18.26 11.83 77.80 16.61 12.56 76.44 16.79 3 0 17.92-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~C 4 26.14 81.39 44.35 25.63 82.25 44.37 28.39 80.39 44.34 29.11 79.87 45.19 26.89 80.10 44.31 26.53 79.31 43.05 2 0 -3.64-999 ?-999 ?-999 ? O1 SO4 C 306s mSER~C 5 28.86 81.22 43.41 28.18 81.57 42.77 30.69 82.07 44.75 31.79 81.80 45.22 30.28 81.56 43.37 30.54 82.64 42.31 2 0 -3.53-999 ?-999 ?-999 ? O1 SO4 C 306s mGLN~C 6 29.78 82.79 45.40 28.93 82.95 44.90 30.09 82.15 47.73 30.90 82.15 48.66 30.05 83.31 46.73 28.98 84.32 47.14 2 0 6.01-999 ?-999 ?-999 ? O4 SO4 C 306 mVAL~C 7 29.22 81.16 47.54 28.61 81.27 46.76 30.54 79.28 48.21 31.18 78.82 49.15 29.22 80.02 48.44 28.00 79.08 48.20 3 0 7.68-999 ?-999 ?-999 ? O4 SO4 C 306 mTRP~C 8 30.95 79.19 46.94 30.34 79.60 46.27 33.37 79.34 47.18 34.32 78.79 47.75 32.21 78.53 46.61 32.40 78.40 45.09 3 0 7.79-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 9 33.29 80.66 47.01 32.48 80.97 46.52 34.46 81.35 49.01 35.56 81.15 49.53 34.33 81.54 47.51 33.97 83.00 47.20 2 0 9.32-999 ?-999 ?-999 ? O1 SO4 C 306 mGLN~C 10 33.33 81.38 49.70 32.50 81.53 49.16 33.87 79.87 51.60 34.76 79.80 52.44 33.33 81.22 51.15 31.91 81.44 51.69 2 0 11.63-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS~C 11 33.33 78.79 51.03 32.62 78.99 50.35 35.24 77.20 51.09 35.96 76.64 51.91 33.76 77.43 51.38 32.94 76.40 50.63 2 0 12.69-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 12 35.69 77.62 49.91 35.00 78.05 49.33 37.95 78.22 50.51 38.99 77.73 50.97 37.08 77.44 49.54 37.32 77.92 48.11 2 0 13.33-999 ?-999 ?-999 ? O1 SO4 C 306 mTYR~C 13 37.53 79.44 50.81 36.68 79.72 50.36 38.37 79.58 53.09 39.43 79.56 53.71 38.26 80.29 51.74 37.56 81.64 51.91 3 0 15.14-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 14 37.25 79.00 53.53 36.47 79.11 52.92 38.20 77.13 54.81 39.03 77.01 55.72 37.20 78.29 54.81 35.79 77.75 55.06 2 0 17.08-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS~C 15 38.12 76.29 53.79 37.41 76.51 53.13 40.48 75.55 53.62 41.32 74.98 54.32 39.01 75.14 53.68 38.65 74.31 52.44 2 0 18.15-999 ?-999 ?-999 ? O1 SO4 C 306 mVAL~C 16 40.78 76.55 52.80 40.01 76.93 52.30 42.70 77.62 53.96 43.88 77.46 54.28 42.16 77.02 52.66 42.28 78.05 51.52 3 0 19.12-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 17 41.84 78.31 54.71 40.92 78.38 54.33 42.66 77.75 56.90 43.74 77.76 57.50 42.26 78.90 55.97 41.11 79.70 56.61 2 0 21.07-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 18 41.79 76.74 56.99 40.97 76.86 56.44 43.32 74.85 57.39 44.08 74.36 58.23 42.06 75.58 57.83 40.87 74.61 57.80 2 0 22.91-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 19 43.55 74.77 56.08 42.85 75.21 55.52 46.01 74.87 55.81 47.07 74.28 55.98 44.72 74.09 55.55 44.55 73.86 54.04 2 0 23.60-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 20 45.90 76.19 55.84 44.97 76.53 55.70 47.64 76.95 57.48 48.66 77.57 57.78 47.06 77.05 56.07 46.69 78.50 55.77 2 0 24.96-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS.C 21 46.99 76.18 58.35 46.18 75.73 57.98 48.13 74.67 59.92 48.49 74.30 61.04 47.47 76.03 59.71 46.31 76.19 60.70 2 0 27.79-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY.C 22 48.29 73.92 58.83 47.96 74.34 57.98 50.30 72.58 58.31 50.63 73.38 57.43 48.90 72.61 58.90-999.99-999.99-999.99 1 0 29.15-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU.C 23 51.12 71.65 58.78 50.71 71.06 59.48 52.57 71.26 56.80 53.57 71.59 56.16 52.49 71.52 58.31 53.18 70.39 59.08 2 0 31.85-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY~C 24 51.51 70.69 56.24 50.75 70.48 56.86 50.84 71.47 53.98 50.22 71.18 52.95 51.51 70.40 54.82-999.99-999.99-999.99 1 0 29.69-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 25 50.97 72.73 54.41 51.51 72.82 55.24 50.99 74.09 52.32 50.28 74.33 51.35 50.37 73.85 53.69 50.49 75.13 54.53 2 0 27.10-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY~C 26 52.32 74.04 52.26 52.79 73.84 53.12 52.59 73.28 49.92 52.46 73.64 48.76 52.99 74.27 50.99-999.99-999.99-999.99 1 0 28.17-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 27 52.37 72.03 50.32 52.49 71.87 51.30 50.53 71.17 48.93 50.18 70.93 47.78 51.98 70.98 49.37 52.17 69.60 50.01 2 0 27.77-999 ?-999 ?-999 ? O1 SO4 C 306 mTYR~C 28 49.69 71.60 49.87 50.12 71.75 50.76 48.22 72.95 48.58 47.50 72.88 47.58 48.28 71.83 49.60 47.57 72.26 50.89 3 0 24.32-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 29 49.01 73.99 48.83 49.54 73.90 49.67 49.53 74.72 46.56 48.96 75.16 45.56 49.10 75.14 47.95 50.10 76.16 48.50 2 0 23.40-999 ?-999 ?-999 ? O1 SO4 C 306 mASP~C 30 50.54 73.86 46.48 50.92 73.58 47.37 49.92 72.72 44.39 49.76 72.99 43.21 51.03 73.39 45.19 52.20 72.41 45.37 2 0 25.08-999 ?-999 ?-999 ? O1 SO4 C 306 mMETC 31 49.16 71.84 45.04 49.40 71.72 46.00 46.95 72.11 44.00 46.36 72.01 42.92 48.07 71.14 44.37 47.51 70.04 45.29 2 0 23.11-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 32 46.66 73.06 44.89 47.21 73.04 45.72 45.88 74.87 43.38 44.98 75.11 42.58 45.61 74.03 44.63 45.42 74.95 45.85 2 0 19.75-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 33 47.13 75.31 43.21 47.77 75.03 43.92 47.60 75.35 40.76 47.44 75.91 39.67 47.49 76.13 42.06 48.82 76.86 42.32 3 0 20.56-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS~C 34 47.85 74.05 40.86 47.92 73.72 41.80 46.74 72.59 39.13 46.61 72.40 37.92 48.02 73.20 39.69 49.01 72.07 40.01 2 0 22.01-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 35 45.78 72.27 40.00 45.98 72.51 40.95 43.80 72.30 38.40 43.32 71.61 37.50 44.54 71.64 39.55 43.58 71.45 40.73 3 0 19.58-999 ?-999 ?-999 ? O1 SO4 C 306 mPRO~C 36 43.67 73.63 38.40 44.08 74.12 39.18 43.50 73.92 35.92 42.75 73.53 35.03 42.94 74.26 37.30 43.06 75.76 37.61 3 0 17.29-999 ?-999 ?-999 ? O1 SO4 C 306 mVAL~C 37 44.81 74.06 35.74 45.31 74.38 36.55 45.34 72.27 34.15 45.22 71.88 32.99 45.45 73.76 34.46 46.94 74.22 34.45 3 0 20.45-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 38 45.37 71.42 35.18 45.48 71.85 36.07 43.86 69.68 34.38 43.73 68.94 33.41 45.24 69.98 34.96 45.41 69.21 36.27 3 0 21.83-999 ?-999 ?-999 ? O1 SO4 C 306 mVAL~C 39 42.82 70.26 34.98 43.06 70.84 35.76 41.28 70.58 33.08 40.61 69.97 32.25 41.46 70.04 34.51 40.42 70.73 35.45 3 0 19.04-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 40 41.89 71.73 32.80 42.42 72.13 33.55 42.48 71.50 30.38 41.91 71.24 29.33 41.77 72.31 31.47 42.31 73.74 31.43 2 0 19.33-999 ?-999 ?-999 ? O1 SO4 C 306 mGLN~C 41 43.72 71.10 30.66 44.04 71.32 31.57 44.33 68.86 29.58 44.37 68.30 28.49 44.51 70.38 29.66 45.99 70.71 29.85 2 0 23.13-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 42 44.13 68.20 30.71 44.11 68.76 31.54 42.53 66.26 30.79 42.27 65.07 30.64 43.97 66.75 30.69 44.81 66.11 31.80 2 0 24.26-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY~C 43 41.58 67.17 31.03 41.91 68.11 31.11 39.88 66.46 32.61 40.79 66.15 33.38 40.19 66.76 31.16-999.99-999.99-999.99 1 0 21.67-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 44 38.61 66.53 33.01 37.96 66.76 32.28 38.67 64.95 35.01 39.37 64.91 36.01 38.25 66.29 34.41 36.73 66.48 34.60 3 0 19.62-999 ?-999 ?-999 ? O1 SO4 C 306 mSER~C 45 38.26 63.84 34.40 37.71 63.98 33.58 40.12 62.28 35.12 40.54 61.78 36.16 38.61 62.53 34.96 37.97 61.41 34.13 2 0 22.67-999 ?-999 ?-999 ? O1 SO4 C 306 mGLN~C 46 40.92 62.62 34.11 40.47 63.01 33.31 42.94 63.27 35.36 43.83 62.85 36.09 42.37 62.41 34.23 43.11 62.78 32.93 2 0 24.99-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 47 42.43 64.49 35.49 41.71 64.72 34.83 42.59 64.85 37.94 43.44 64.88 38.83 42.91 65.38 36.53 42.31 66.78 36.35 2 0 22.59-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 48 41.37 64.36 38.12 40.78 64.38 37.32 41.73 62.57 39.79 42.04 62.33 40.95 40.97 63.85 39.43 39.46 63.60 39.46 3 0 22.11-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 49 42.05 61.76 38.78 41.74 62.06 37.88 44.20 60.90 39.50 44.76 60.26 40.39 42.80 60.53 39.03 42.87 59.70 37.76 2 0 25.88-999 ?-999 ?-999 ? O1 SO4 C 306 mPHE~C 50 44.77 61.96 38.92 44.21 62.40 38.22 46.13 62.83 40.76 47.09 62.55 41.49 46.10 62.40 39.30 46.55 63.58 38.43 3 0 26.56-999 ?-999 ?-999 ? O1 SO4 C 306 mVAL~C 51 45.08 63.52 41.19 44.38 63.68 40.50 44.73 62.80 43.50 45.29 62.72 44.59 44.98 63.98 42.57 43.82 64.99 42.74 3 0 24.64-999 ?-999 ?-999 ? O1 SO4 C 306 mASP~C 52 43.89 61.88 43.04 43.53 62.07 42.13 44.72 59.75 44.05 44.64 58.84 44.87 43.54 60.69 43.82 42.42 59.93 43.12 2 0 26.28-999 ?-999 ?-999 ? O1 SO4 C 306 mSER~C 53 45.81 59.96 43.31 45.75 60.74 42.69 48.23 59.87 43.89 48.54 60.93 43.35 46.99 59.11 43.43 47.27 58.43 42.09 2 0 29.63-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY.C 55 49.27 60.49 46.67 48.41 60.69 46.21 50.62 60.88 48.72 50.27 60.31 49.75 50.55 60.18 47.38-999.99-999.99-999.99 1 0 31.88-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS~C 56 51.08 62.13 48.70 51.34 62.46 47.80 49.78 63.28 50.37 48.94 63.65 49.55 51.19 62.91 49.92 52.03 64.17 49.67 2 0 31.25-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 57 49.53 63.18 51.67 50.31 62.88 52.21 47.72 64.88 51.85 46.55 65.05 51.51 48.22 63.48 52.23 48.26 63.34 53.75 2 0 29.52-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 58 48.61 65.86 51.92 49.52 65.58 52.21 47.65 67.41 50.21 46.68 68.15 50.03 48.25 67.24 51.61 49.46 68.14 51.77 2 0 27.17-999 ?-999 ?-999 ? O1 SO4 C 306 mHIS~C 59 48.22 66.73 49.22 48.99 66.15 49.49 46.26 66.39 47.73 45.43 67.06 47.12 47.71 66.85 47.85 48.57 66.04 46.88 3 0 25.73-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS~C 60 45.97 65.23 48.31 46.73 64.78 48.77 43.68 65.49 49.15 42.46 65.43 48.99 44.62 64.69 48.25 44.62 63.22 48.67 2 0 24.91-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 61 44.25 66.24 50.09 45.25 66.18 50.12 42.75 68.13 50.15 41.60 68.47 50.42 43.46 67.07 50.99 44.35 67.74 52.01 2 0 23.57-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 62 43.44 68.64 49.13 44.37 68.29 49.03 41.68 69.01 47.51 40.59 69.57 47.46 42.85 69.64 48.26 43.86 70.16 47.23 3 0 20.56-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY~C 63 41.92 67.83 46.94 42.85 67.48 47.05 39.65 66.88 47.04 38.52 67.08 46.58 40.88 67.14 46.20-999.99-999.99-999.99 1 0 20.16-999 ?-999 ?-999 ? O1 SO4 C 306 mASN~C 64 39.84 66.42 48.28 40.80 66.28 48.53 37.98 67.45 49.51 36.75 67.51 49.42 38.71 66.16 49.16 39.17 65.43 50.43 2 0 20.55-999 ?-999 ?-999 ? O1 SO4 C 306 mASP~C 65 38.71 68.49 49.92 39.69 68.32 49.96 37.21 70.22 49.07 36.04 70.56 49.24 38.06 69.75 50.25 39.09 70.84 50.57 2 0 18.17-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 66 37.80 70.23 47.88 38.75 69.92 47.88 35.84 69.84 46.43 34.78 70.38 46.10 37.09 70.68 46.68 38.01 70.61 45.46 3 0 15.39-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 67 35.97 68.52 46.57 36.89 68.22 46.82 33.72 67.97 47.32 32.56 68.07 46.91 34.86 67.61 46.36 35.31 66.17 46.60 2 0 16.48-999 ?-999 ?-999 ? O1 SO4 C 306 mGLN~C 68 34.06 68.16 48.59 35.04 68.04 48.76 32.37 69.81 49.28 31.15 69.90 49.40 33.10 68.51 49.63 33.81 68.67 50.98 2 0 16.46-999 ?-999 ?-999 ? O1 SO4 C 306 mVAL~C 69 33.13 70.81 48.84 34.11 70.61 48.80 31.47 71.84 47.41 30.45 72.53 47.39 32.54 72.08 48.46 33.61 73.05 47.89 3 0 12.92-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 70 31.69 70.86 46.53 32.56 70.38 46.66 29.60 69.66 45.97 28.76 69.22 45.18 30.73 70.56 45.48 31.43 69.91 44.29 3 0 12.15-999 ?-999 ?-999 ? O1 SO4 C 306 mGLY.C 71 29.58 69.37 47.27 30.32 69.77 47.80 28.74 67.03 47.72 27.77 66.27 47.84 28.53 68.53 47.83-999.99-999.99-999.99 1 0 14.62-999 ?-999 ?-999 ? O1 SO4 C 306 mTYR.C 72 29.97 66.60 47.49 30.66 67.32 47.39 30.94 64.77 48.69 31.63 65.58 49.31 30.27 65.17 47.39 31.19 64.88 46.20 3 0 17.67-999 ?-999 ?-999 ? O1 SO4 C 306 mARG.C 73 30.75 63.52 49.10 30.20 62.95 48.49 32.85 62.95 50.35 33.49 63.07 51.39 31.33 63.05 50.36 30.70 61.70 50.74 2 0 20.95-999 ?-999 ?-999 ? O1 SO4 C 306 mASP~C 74 33.44 62.73 49.18 32.82 62.65 48.40 35.38 62.74 47.61 34.56 62.75 46.69 34.90 62.63 49.06 35.40 61.32 49.68 2 0 21.70-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 75 36.69 62.83 47.41 37.24 62.81 48.25 36.78 61.78 45.18 36.36 61.99 44.05 37.25 62.94 46.07 38.79 62.98 46.13 3 0 21.44-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 76 36.84 60.56 45.71 37.19 60.53 46.65 34.97 59.51 44.44 34.68 59.13 43.31 36.41 59.39 44.95 36.54 58.12 45.79 2 0 24.04-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 77 34.08 60.02 45.28 34.44 60.29 46.17 32.55 61.13 43.69 31.76 60.91 42.78 32.68 60.17 44.88 31.85 60.65 46.07 2 0 22.19-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 78 33.33 62.21 43.72 33.90 62.29 44.54 33.92 62.47 41.40 33.40 62.60 40.29 33.33 63.18 42.63 34.18 64.40 43.01 3 0 19.18-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 79 35.00 61.72 41.60 35.33 61.71 42.55 34.62 60.00 39.92 34.51 59.83 38.70 35.63 61.00 40.50 36.88 60.27 40.97 2 0 21.94-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 80 33.89 59.35 40.81 34.09 59.57 41.76 31.78 59.07 39.60 31.31 58.53 38.60 32.88 58.39 40.40 32.25 57.72 41.62 2 0 21.66-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~C 81 31.38 60.26 40.04 31.86 60.58 40.87 30.75 61.46 37.97 29.94 61.44 37.05 30.33 61.02 39.37 29.94 62.24 40.22 2 0 19.00-999 ?-999 ?-999 ? O1 SO4 B 303 mALA~C 82 32.00 61.88 37.82 32.55 61.85 38.66 32.52 61.17 35.53 32.17 61.34 34.38 32.49 62.33 36.52 33.88 62.95 36.66 2 0 18.62-999 ?-999 ?-999 ? O1 SO4 B 303 mARG~C 83 32.93 60.00 35.99 33.18 59.98 36.96 31.60 58.30 34.74 31.39 57.79 33.64 32.99 58.85 35.09 33.84 57.72 35.70 2 0 18.30-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~C 84 30.66 58.43 35.67 30.96 58.88 36.51 28.44 58.88 34.61 27.50 58.46 33.93 29.30 57.93 35.44 28.61 57.67 36.78 2 0 15.75-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~C 85 28.77 60.17 34.67 29.57 60.36 35.23 27.90 61.02 32.44 28.85 60.58 31.78 28.01 61.19 33.95 28.59 62.56 34.27 2 0 13.60-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~C 86 26.74 61.38 31.89 26.04 61.67 32.54 27.32 62.58 29.97 27.57 63.48 30.76 26.56 61.34 30.45 25.08 61.43 30.06 2 0 10.34-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~C 87 27.65 62.62 28.68 27.33 61.83 28.15 28.06 65.14 28.53 28.93 65.90 28.92 28.43 63.71 28.12 28.45 63.59 26.59 3 0 11.27-999 ?-999 ?-999 ? O1 SO4 B 303 mLEU~C 88 26.78 65.50 28.45 26.16 64.79 28.13 26.61 67.17 30.31 27.07 68.26 30.66 26.37 66.86 28.83 24.89 67.10 28.50 3 0 10.30-999 ?-999 ?-999 ? O1 SO4 B 303 mGLN~C 89 26.32 66.21 31.17 25.95 65.37 30.78 28.03 66.43 32.89 28.47 67.09 33.83 26.53 66.42 32.59 25.84 65.32 33.41 2 0 12.05-999 ?-999 ?-999 ? O1 SO4 B 303 mTYR~C 90 28.82 65.73 32.07 28.33 65.25 31.34 30.84 67.07 32.02 31.67 67.56 32.79 30.26 65.69 32.26 30.92 64.69 31.30 3 0 14.73-999 ?-999 ?-999 ? O1 SO4 B 303 mLEU~C 91 30.41 67.71 30.93 29.74 67.21 30.38 30.45 70.05 31.68 31.18 70.97 32.01 30.90 69.05 30.61 30.41 69.49 29.22 3 0 15.64-999 ?-999 ?-999 ? O1 SO4 B 303 mARG~C 92 29.24 69.87 32.21 28.74 69.08 31.84 29.58 70.60 34.51 29.98 71.58 35.13 28.73 70.75 33.25 27.26 70.41 33.56 2 0 13.24-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 93 29.85 69.36 34.87 29.46 68.66 34.28 32.08 69.66 35.90 32.65 70.16 36.86 30.67 69.08 36.05 30.74 67.57 36.26 3 0 13.65-999 ?-999 ?-999 ? O1 SO4 C 306 mTHR~C 94 32.61 69.60 34.68 32.03 69.16 34.00 33.96 71.64 34.66 34.87 72.16 35.31 33.95 70.12 34.40 34.34 69.86 32.92 2 0 14.53-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 95 32.94 72.32 34.15 32.30 71.74 33.64 32.70 74.10 35.78 33.32 75.05 36.27 32.79 73.76 34.30 31.51 74.21 33.58 2 0 11.41-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 96 31.91 73.31 36.50 31.48 72.58 35.97 33.01 73.28 38.71 33.38 74.10 39.56 31.71 73.49 37.93 30.66 72.49 38.42 2 0 9.44-999 ?-999 ?-999 ? O1 SO4 C 306 mVAL~C 97 33.70 72.17 38.43 33.30 71.59 37.73 35.98 72.96 38.82 36.74 73.36 39.69 34.95 71.88 39.13 35.54 70.51 38.70 3 0 12.16-999 ?-999 ?-999 ? O1 SO4 C 306 mLEU~C 98 36.00 73.41 37.58 35.32 72.99 36.97 36.71 75.72 37.96 37.64 76.30 38.50 36.94 74.43 37.16 36.78 74.68 35.66 3 0 12.25-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 99 35.45 76.14 38.04 34.78 75.57 37.58 35.49 77.27 40.26 36.10 78.18 40.83 35.12 77.37 38.78 33.63 77.69 38.61 2 0 8.79-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 100 35.13 76.16 40.90 34.64 75.49 40.34 36.94 75.87 42.53 37.46 76.37 43.53 35.44 75.98 42.31 34.74 74.74 42.85 2 0 9.59-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 101 37.65 75.21 41.61 37.11 74.85 40.85 39.83 76.41 41.65 40.85 76.61 42.31 39.10 75.06 41.74 39.62 74.10 40.66 2 0 13.12-999 ?-999 ?-999 ? O1 SO4 C 306 mGLU~C 102 39.32 77.34 40.84 38.51 77.05 40.34 39.92 79.37 42.08 40.85 80.09 42.44 39.95 78.66 40.73 39.22 79.52 39.69 2 0 12.61-999 ?-999 ?-999 ? O1 SO4 C 306 mTRP~C 103 38.85 79.17 42.85 38.15 78.57 42.45 39.78 79.23 45.11 40.45 79.96 45.85 38.74 79.81 44.16 37.34 79.64 44.74 3 0 11.65-999 ?-999 ?-999 ? O1 SO4 C 306 mPHE~C 104 39.92 77.90 45.10 39.30 77.42 44.48 42.27 77.83 45.54 43.08 78.17 46.41 40.91 77.26 45.94 40.89 75.73 45.73 3 0 14.75-999 ?-999 ?-999 ? O1 SO4 C 306 mLYS~C 105 42.51 77.95 44.24 41.76 77.66 43.65 44.05 79.91 44.26 45.13 80.20 44.77 43.78 78.49 43.76 43.81 78.50 42.22 2 0 16.62-999 ?-999 ?-999 ? O1 SO4 C 306 mARG~C 106 43.06 80.79 44.12 42.23 80.41 43.71 43.44 82.35 46.04 44.37 83.05 46.45 43.21 82.17 44.54 42.01 82.99 44.08 2 0 15.83-999 ?-999 ?-999 ? O2 SO4 C 306 mPHE~C 107 42.60 81.72 46.86 41.88 81.18 46.42 44.01 81.11 48.80 44.55 81.46 49.85 42.76 81.84 48.31 41.52 81.33 49.04 3 0 16.79-999 ?-999 ?-999 ? O1 SO4 C 306 mALA~C 108 44.46 80.12 48.05 43.93 79.92 47.23 46.88 80.30 48.18 47.82 80.33 48.97 45.67 79.40 48.43 45.80 78.11 47.64 2 0 19.60-999 ?-999 ?-999 ? O1 SO4 C 306 mGLN~C 109 46.85 81.05 47.08 46.03 80.95 46.52 47.97 83.19 47.63 49.00 83.85 47.78 47.97 81.93 46.75 47.94 82.32 45.27 2 0 21.02-999 ?-999 ?-999 ? O2 SO4 C 306 mALA~C 110 46.83 83.52 48.21 46.06 82.91 48.01 47.00 84.36 50.53 47.59 85.17 51.25 46.74 84.69 49.07 45.37 85.35 48.93 2 0 20.65-999 ?-999 ?-999 ? O2 SO4 C 306 mLEU~C 111 46.59 83.17 50.97 46.17 82.59 50.28 47.97 81.92 52.70 48.27 81.69 53.87 46.76 82.79 52.37 45.48 82.11 52.87 3 0 22.24-999 ?-999 ?-999 ? O2 SO4 C 306 mILE~C 112 48.68 81.42 51.69 48.34 81.67 50.78 51.12 81.19 51.36 51.01 81.95 50.38 49.84 80.58 51.95 49.64 79.16 51.36 3 0 24.76-999 ?-999 ?-999 ? O1 SO4 C 306 mGLN~D 6 -2.43 28.39 55.18 -1.48 28.57 54.92 -4.53 29.39 56.07 -5.75 29.52 55.96 -3.84 28.12 55.57 -3.89 27.04 56.65 2 0 40.29-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~D 7 -3.75 30.31 56.62 -2.78 30.07 56.65 -5.04 32.32 56.03 -6.19 32.71 56.20 -4.28 31.57 57.12 -3.15 32.48 57.66 3 0 40.92-999 ?-999 ?-999 ? O3 SO4 F 307 mTRP~D 8 -4.38 32.51 54.89 -3.46 32.12 54.87 -6.07 32.46 53.06 -7.05 33.05 52.60 -4.97 33.22 53.77 -3.89 33.62 52.78 3 0 42.11-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~D 9 -5.93 31.14 52.96 -5.09 30.78 53.38 -8.29 30.54 52.92 -9.28 30.79 52.23 -6.93 30.32 52.29 -6.54 28.84 52.37 2 0 43.86-999 ?-999 ?-999 ? O3 SO4 F 307 mGLN~D 10 -8.34 30.46 54.25 -7.46 30.27 54.68 -10.22 32.01 54.73 -11.38 32.10 54.35 -9.58 30.65 54.98 -9.33 30.50 56.49 2 0 46.21-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~D 11 -9.45 33.06 54.96 -8.52 32.83 55.25 -10.32 34.76 53.36 -11.34 35.40 53.12 -9.93 34.44 54.79 -8.86 35.42 55.28 2 0 47.07-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~D 12 -9.50 34.31 52.41 -8.70 33.81 52.74 -11.06 33.82 50.58 -11.90 34.37 49.86 -9.78 34.55 50.99 -8.60 34.06 50.14 2 0 44.88-999 ?-999 ?-999 ? O3 SO4 B 303 mTYR~D 13 -11.20 32.58 51.03 -10.44 32.25 51.60 -13.67 32.52 51.07 -14.61 32.57 50.28 -12.37 31.79 50.71 -12.31 30.44 51.45 3 0 47.90-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 14 -13.71 33.10 52.27 -12.88 33.00 52.81 -15.21 35.06 51.88 -16.36 35.30 51.54 -14.90 33.82 52.72 -14.73 34.21 54.19 2 0 49.31-999 ?-999 ?-999 ? O3 SO4 B 303 mLYS~D 15 -14.18 35.84 51.55 -13.30 35.52 51.89 -15.01 36.68 49.42 -16.02 37.27 49.03 -14.37 37.04 50.75 -13.03 37.73 50.48 2 0 46.15-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~D 16 -14.42 35.71 48.74 -13.61 35.32 49.19 -16.34 34.73 47.55 -17.17 34.99 46.69 -14.91 35.26 47.45 -14.01 34.15 46.86 3 0 45.78-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 17 -16.61 33.97 48.60 -15.83 33.82 49.22 -18.95 34.53 48.92 -20.03 34.47 48.32 -17.93 33.40 48.82 -17.93 32.56 50.10 2 0 49.52-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 18 -18.61 35.56 49.67 -17.71 35.49 50.09 -19.63 37.48 48.53 -20.73 37.91 48.17 -19.49 36.70 49.83 -18.95 37.61 50.94 2 0 49.34-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 19 -18.52 37.64 47.81 -17.71 37.22 48.21 -19.36 37.66 45.48 -20.00 38.31 44.65 -18.52 38.37 46.54 -17.09 38.55 46.04 2 0 46.24-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 20 -19.36 36.33 45.51 -18.80 35.94 46.24 -21.63 35.74 44.78 -22.45 35.27 43.99 -20.13 35.54 44.55 -19.76 34.07 44.68 2 0 48.04-999 ?-999 ?-999 ? O3 SO4 B 303 mLYS~D 21 -21.96 36.44 45.86 -21.18 36.75 46.40 -23.80 38.08 45.70 -24.97 38.43 45.78 -23.35 36.71 46.21 -23.52 36.64 47.73 2 0 50.56-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY~D 22 -22.85 38.85 45.16 -21.94 38.44 45.14 -23.40 40.21 43.16 -23.10 39.26 42.45 -23.16 40.18 44.65-999.99-999.99-999.99 1 0 48.17-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 23 -23.95 41.32 42.67 -24.15 42.03 43.35 -22.96 41.56 40.42 -22.88 41.00 39.33 -24.24 41.45 41.25 -25.12 42.68 40.99 2 0 47.27-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY~D 24 -21.97 42.26 40.95 -22.16 42.65 41.85 -19.79 41.23 40.32 -18.57 41.38 40.29 -20.72 42.43 40.24-999.99-999.99-999.99 1 0 43.55-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 25 -20.36 40.03 40.41 -21.36 40.05 40.41 -18.55 38.69 39.37 -17.35 38.56 39.62 -19.57 38.81 40.51 -20.49 37.59 40.50 2 0 -44.41-999 ?-999 ?-999 ? O3 SO4 B 303s mGLY~D 26 -19.04 38.73 38.14 -20.03 38.86 38.08 -16.95 39.52 36.99 -15.85 39.10 36.64 -18.16 38.61 36.98-999.99-999.99-999.99 1 0 42.32-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 27 -17.15 40.78 37.38 -18.10 40.98 37.65 -15.05 41.43 38.51 -13.84 41.54 38.29 -16.07 41.75 37.42 -16.65 43.16 37.62 2 0 39.13-999 ?-999 ?-999 ? O3 SO4 B 303 mTYR~D 28 -15.55 41.04 39.68 -16.55 41.01 39.71 -13.79 39.53 40.43 -12.61 39.50 40.79 -14.70 40.69 40.82 -15.59 40.29 42.01 3 0 39.77-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 29 -14.35 38.57 39.69 -15.31 38.75 39.48 -12.52 37.76 38.25 -11.38 37.28 38.38 -13.63 37.39 39.23 -14.61 36.41 38.57 2 0 40.23-999 ?-999 ?-999 ? O3 SO4 B 303 mASP~D 30 -12.84 38.60 37.28 -13.79 38.90 37.28 -10.65 39.66 36.98 -9.51 39.37 36.63 -11.85 39.03 36.29 -12.46 40.04 35.32 2 0 37.00-999 ?-999 ?-999 ? O3 SO4 B 303 mMETD 31 -10.92 40.52 37.97 -11.90 40.64 38.14 -9.02 40.21 39.50 -7.80 40.30 39.52 -9.86 41.21 38.71 -10.47 42.22 39.68 2 0 35.08-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 32 -9.69 39.27 40.16 -10.68 39.33 40.08 -8.12 37.38 40.06 -7.02 37.02 40.44 -9.00 38.26 40.95 -10.03 37.40 41.69 2 0 37.13-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 33 -8.60 37.05 38.87 -9.51 37.41 38.66 -6.63 36.93 37.36 -5.64 36.30 37.01 -7.82 36.20 37.97 -8.71 35.66 36.85 3 0 36.57-999 ?-999 ?-999 ? O3 SO4 B 303 mLYS~D 34 -6.73 38.25 37.26 -7.58 38.63 37.64 -4.64 39.66 37.59 -3.50 39.89 37.18 -5.69 39.06 36.64 -6.35 40.19 35.83 2 0 32.79-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 35 -5.02 39.89 38.85 -5.96 39.61 39.06 -2.70 39.92 39.93 -1.72 40.65 39.88 -4.11 40.51 39.81 -4.75 40.57 41.20 3 0 32.07-999 ?-999 ?-999 ? O3 SO4 B 303 mPRO~D 36 -2.59 38.58 40.10 -3.46 38.08 40.13 -0.28 38.37 39.13 0.83 38.81 39.44 -1.27 37.96 40.23 -1.59 36.47 40.19 3 0 32.39-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~D 37 -0.68 38.22 37.87 -1.60 37.85 37.75 0.52 40.08 36.74 1.64 40.48 36.41 0.21 38.58 36.76 -0.38 38.15 35.39 3 0 29.70-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 38 -0.45 40.92 37.09 -1.32 40.48 37.32 0.88 42.63 38.14 1.82 43.37 37.87 -0.21 42.35 37.12 -1.47 43.13 37.50 3 0 27.32-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~D 39 0.76 42.02 39.32 -0.05 41.44 39.41 3.13 41.71 39.95 4.14 42.40 40.14 1.75 42.22 40.37 1.33 41.51 41.68 3 0 27.93-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 40 3.18 40.50 39.39 2.30 40.04 39.30 5.09 40.70 37.81 6.29 40.96 37.82 4.45 39.92 38.96 4.28 38.46 38.52 2 0 27.65-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~D 41 4.27 41.09 36.84 3.31 40.85 36.97 5.04 43.31 35.86 6.10 43.81 35.49 4.79 41.82 35.69 3.88 41.60 34.47 2 0 24.54-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 42 4.08 44.03 36.43 3.28 43.51 36.72 4.73 45.95 37.97 5.01 47.14 38.15 4.23 45.48 36.60 2.91 46.17 36.28 2 0 22.47-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY~D 43 4.86 45.03 38.92 4.62 44.10 38.66 4.12 45.69 41.14 3.04 45.99 40.65 5.32 45.42 40.24-999.99-999.99-999.99 1 0 24.04-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 44 4.33 45.60 42.45 5.27 45.39 42.70 2.54 47.15 43.37 1.32 47.20 43.23 3.25 45.80 43.42 3.77 45.56 44.84 3 0 26.77-999 ?-999 ?-999 ? O3 SO4 B 303 mSER~D 45 3.29 48.23 43.51 4.27 48.06 43.62 1.88 49.81 42.22 0.75 50.28 42.29 2.69 49.56 43.49 3.76 50.64 43.65 2 0 25.12-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~D 46 2.43 49.49 41.05 3.36 49.10 41.11 0.41 48.90 39.75 -0.63 49.39 39.29 1.71 49.71 39.81 2.59 49.37 38.60 2 0 23.13-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 47 0.47 47.65 40.20 1.37 47.36 40.54 -1.80 47.39 41.09 -2.98 47.41 40.74 -0.72 46.81 40.18 -0.37 45.40 40.63 2 0 26.36-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 48 -1.39 47.87 42.26 -0.41 47.80 42.42 -2.95 49.71 42.69 -4.13 49.97 42.89 -2.34 48.42 43.21 -1.65 48.66 44.56 3 0 28.37-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 49 -2.13 50.52 42.01 -1.19 50.19 41.94 -3.60 51.44 40.34 -4.53 52.21 40.08 -2.61 51.77 41.45 -1.43 52.58 40.88 2 0 26.07-999 ?-999 ?-999 ? O3 SO4 B 303 mPHE~D 50 -3.41 50.29 39.69 -2.62 49.76 39.99 -5.68 49.54 39.22 -6.72 50.01 38.73 -4.32 49.89 38.63 -3.79 48.66 37.88 3 0 26.51-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~D 51 -5.68 48.70 40.25 -4.78 48.39 40.53 -7.62 49.51 41.48 -8.84 49.60 41.45 -6.92 48.29 40.90 -6.64 47.28 42.04 3 0 30.28-999 ?-999 ?-999 ? O3 SO4 B 303 mASP~D 52 -6.83 50.44 41.99 -5.85 50.23 41.93 -7.88 52.62 41.54 -8.65 53.53 41.85 -7.36 51.65 42.60 -6.26 52.33 43.43 2 0 30.27-999 ?-999 ?-999 ? O3 SO4 B 303 mSER~D 53 -7.47 52.41 40.29 -6.85 51.63 40.19 -9.26 52.85 38.67 -9.96 53.65 38.04 -7.89 53.26 39.19 -6.88 53.21 38.05 2 0 28.41-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 54 -9.64 51.60 38.91 -8.97 51.04 39.39 -11.95 51.65 39.48 -11.69 52.61 40.20 -10.94 51.12 38.48 -10.98 49.59 38.45 2 0 31.31-999 ?-999 ?-999 ? O3 SO4 B 303 mLYS~D 56 -14.09 49.47 38.04 -13.20 49.32 37.60 -15.34 49.33 40.18 -14.31 48.88 40.67 -15.41 49.69 38.70 -16.49 48.85 38.03 2 0 35.70-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 57 -16.46 49.53 40.87 -17.22 49.89 40.34 -16.26 47.75 42.59 -15.65 47.41 43.60 -16.53 49.23 42.30 -17.90 49.63 42.85 2 0 38.27-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 58 -16.73 46.88 41.69 -17.21 47.30 40.92 -15.06 45.09 41.66 -14.60 44.05 42.12 -16.53 45.45 41.85 -17.39 44.69 40.84 2 0 39.44-999 ?-999 ?-999 ? O3 SO4 B 303 mHIS~D 59 -14.32 45.97 40.98 -14.82 46.77 40.65 -12.13 46.13 42.00 -11.26 45.39 42.47 -12.90 45.74 40.75 -12.40 46.58 39.56 3 0 35.92-999 ?-999 ?-999 ? O3 SO4 B 303 mLYS~D 60 -12.44 47.31 42.54 -13.17 47.80 42.05 -12.12 46.92 44.93 -11.32 46.80 45.86 -11.78 47.81 43.73 -12.21 49.26 44.00 2 0 35.62-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 61 -13.30 46.32 44.90 -13.85 46.52 44.09 -12.71 44.31 46.15 -12.33 43.97 47.27 -13.73 45.44 45.98 -15.09 44.85 45.66 2 0 39.19-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 62 -12.27 43.75 45.04 -12.65 44.11 44.19 -10.07 43.18 45.85 -9.56 42.51 46.74 -11.29 42.67 45.09 -10.91 42.23 43.67 3 0 38.19-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY~D 63 -9.63 44.40 45.52 -10.16 44.85 44.80 -8.64 45.25 47.65 -7.73 44.98 48.43 -8.48 44.99 46.16-999.99-999.99-999.99 1 0 35.73-999 ?-999 ?-999 ? O3 SO4 B 303 mASN~D 64 -9.79 45.78 48.04 -10.44 45.98 47.30 -10.11 44.71 50.22 -9.62 44.62 51.34 -10.05 46.04 49.45 -11.35 46.81 49.63 2 0 38.33-999 ?-999 ?-999 ? O3 SO4 B 303 mASP~D 65 -10.70 43.69 49.60 -11.06 43.91 48.70 -9.43 41.79 50.51 -9.16 41.25 51.58 -10.81 42.38 50.24 -11.59 41.40 49.35 2 0 40.89-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 66 -8.55 41.91 49.51 -8.91 42.37 48.70 -6.46 42.12 50.72 -5.85 41.48 51.58 -7.19 41.40 49.60 -6.46 41.62 48.27 3 0 38.74-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 67 -6.52 43.44 50.69 -7.06 43.81 49.93 -6.28 43.86 53.10 -5.44 43.77 53.99 -5.86 44.27 51.69 -6.20 45.75 51.45 2 0 37.96-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~D 68 -7.57 43.61 53.28 -8.13 43.71 52.46 -7.59 41.84 54.99 -7.22 41.63 56.15 -8.09 43.22 54.58 -9.62 43.24 54.56 2 0 41.70-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~D 69 -7.56 40.91 54.05 -7.89 41.21 53.15 -5.62 39.68 54.79 -5.13 38.83 55.53 -7.07 39.57 54.33 -7.17 38.67 53.08 3 0 42.69-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 70 -4.95 40.74 54.37 -5.47 41.36 53.78 -3.41 41.81 56.02 -2.30 42.08 56.46 -3.56 40.97 54.75 -2.78 41.64 53.60 3 0 40.50-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY.D 71 -4.53 42.22 56.60 -5.38 41.95 56.15 -4.54 44.52 57.65 -4.17 45.26 58.56 -4.47 43.01 57.82-999.99-999.99-999.99 1 0 42.28-999 ?-999 ?-999 ? O3 SO4 B 303 mTYR.D 72 -5.01 44.99 56.50 -5.26 44.28 55.84 -6.59 46.83 56.19 -7.47 46.00 55.95 -5.13 46.42 56.25 -4.42 46.79 54.94 3 0 40.02-999 ?-999 ?-999 ? O3 SO4 B 303 mARG.D 73 -6.84 48.12 56.40 -6.03 48.67 56.58 -8.82 48.49 55.01 -9.98 48.10 54.89 -8.19 48.66 56.38 -8.16 50.14 56.76 2 0 41.05-999 ?-999 ?-999 ? O3 SO4 B 303 mASP~D 74 -8.05 48.78 53.97 -7.13 49.08 54.21 -7.39 48.86 51.61 -6.25 49.11 52.01 -8.54 48.68 52.60 -9.60 49.75 52.34 2 0 38.48-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 75 -7.69 48.74 50.33 -8.65 48.55 50.15 -5.81 50.13 49.44 -4.59 50.07 49.31 -6.68 48.88 49.28 -7.36 48.87 47.91 3 0 34.94-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 76 -6.45 51.27 49.72 -7.44 51.19 49.81 -4.63 52.42 50.96 -3.52 52.92 50.78 -5.71 52.52 49.89 -6.66 53.67 50.24 2 0 33.63-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 77 -4.94 51.76 52.08 -5.87 51.39 52.10 -2.84 50.68 52.74 -1.68 50.87 53.12 -3.97 51.62 53.16 -4.65 51.09 54.42 2 0 35.30-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 78 -3.18 49.66 51.95 -4.15 49.62 51.73 -1.20 49.41 50.55 0.01 49.27 50.68 -2.19 48.70 51.47 -2.88 47.56 50.72 3 0 33.97-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 79 -1.74 50.19 49.61 -2.74 50.22 49.62 0.05 51.88 49.37 1.21 52.03 48.97 -0.90 50.92 48.66 -1.78 51.68 47.68 2 0 30.34-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 80 -0.43 52.53 50.43 -1.38 52.32 50.66 1.58 52.77 51.84 2.69 53.30 51.88 0.41 53.47 51.16 -0.42 54.24 52.20 2 0 30.90-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 81 1.33 51.58 52.38 0.38 51.27 52.29 3.42 50.41 52.01 4.61 50.37 52.29 2.38 50.81 53.04 1.79 49.57 53.72 2 0 32.37-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 82 2.95 50.11 50.79 1.96 50.18 50.70 4.73 50.92 49.33 5.94 50.78 49.17 3.86 49.72 49.71 3.06 49.25 48.50 2 0 29.36-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 83 4.11 52.09 49.21 3.13 52.06 49.38 5.96 53.61 49.85 7.11 53.81 49.47 4.84 53.31 48.86 3.92 54.53 48.84 2 0 26.99-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 84 5.60 53.67 51.13 4.63 53.49 51.29 7.60 52.88 52.42 8.75 53.17 52.76 6.56 53.97 52.19 5.82 54.25 53.50 2 0 29.18-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 85 7.19 51.63 52.23 6.24 51.56 51.94 9.47 50.63 51.83 9.63 51.05 50.69 8.07 50.49 52.44 7.41 49.22 51.90 2 0 30.05-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 86 10.47 50.26 52.62 10.19 49.97 53.54 12.01 49.12 51.22 11.09 48.30 51.10 11.85 50.31 52.17 12.81 50.16 53.35 2 0 29.14-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 87 13.16 49.00 50.58 13.84 49.70 50.80 12.97 46.53 50.11 12.13 45.89 49.49 13.38 47.92 49.63 14.85 47.88 49.19 3 0 27.73-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 88 13.58 46.06 51.19 14.25 46.68 51.60 11.79 44.57 52.05 11.18 43.55 51.73 13.26 44.73 51.72 14.10 44.43 52.96 3 0 30.23-999 ?-999 ?-999 ? O3 SO4 F 307 mGLN~D 89 11.22 45.58 52.71 11.83 46.34 52.92 8.95 45.39 51.84 8.04 44.55 51.78 9.81 45.54 53.08 9.40 46.83 53.79 2 0 32.35-999 ?-999 ?-999 ? O3 SO4 B 303 mTYR~D 90 9.24 46.22 50.84 10.01 46.83 51.02 8.46 44.82 48.98 7.39 44.34 48.60 8.50 46.22 49.59 9.14 47.20 48.60 3 0 29.35-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 91 9.62 44.17 48.89 10.40 44.68 49.23 8.96 41.81 49.18 8.40 40.85 48.66 9.69 42.83 48.32 11.16 42.41 48.15 3 0 30.00-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 92 8.96 42.01 50.50 9.45 42.83 50.80 6.77 41.26 51.24 6.02 40.28 51.17 8.27 41.09 51.39 8.69 41.34 52.84 2 0 32.45-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~D 93 6.34 42.51 51.19 7.05 43.21 51.27 4.45 42.21 49.71 3.35 41.66 49.62 4.92 42.81 51.03 4.70 44.32 51.03 3 0 33.34-999 ?-999 ?-999 ? O3 SO4 B 303 mTHR~D 94 5.29 42.34 48.69 6.14 42.82 48.92 4.76 40.31 47.40 3.85 39.80 46.75 4.99 41.82 47.36 6.15 42.11 46.38 2 0 31.19-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 95 5.60 39.60 48.14 6.31 40.12 48.61 4.13 37.81 48.92 3.44 36.88 48.52 5.45 38.15 48.24 6.60 37.52 49.04 2 0 34.05-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 96 3.79 38.58 49.95 4.44 39.31 50.15 1.31 38.60 49.86 0.37 37.81 49.87 2.56 38.34 50.69 2.56 39.22 51.95 2 0 36.55-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~D 97 1.31 39.72 49.14 2.13 40.28 49.23 -0.02 38.98 47.25 -1.16 38.59 46.96 0.19 40.08 48.28 0.46 41.42 47.55 3 0 34.79-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 98 1.08 38.48 46.70 1.93 38.89 47.04 0.51 36.12 46.25 -0.31 35.45 45.62 1.03 37.44 45.68 2.42 37.24 45.07 3 0 34.53-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 99 0.98 35.74 47.43 1.63 36.37 47.85 -0.99 34.57 48.25 -1.74 33.67 47.88 0.52 34.49 48.03 1.24 34.25 49.33 2 0 38.17-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 100 -1.42 35.69 48.84 -0.71 36.34 49.07 -3.64 36.02 47.84 -4.75 35.48 47.74 -2.84 35.90 49.12 -3.01 37.17 49.97 2 0 39.33-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 101 -3.10 36.73 46.85 -2.19 37.11 47.05 -4.11 35.58 44.91 -5.15 35.42 44.28 -3.81 36.92 45.59 -3.00 37.82 44.65 2 0 37.13-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~D 102 -3.20 34.62 45.06 -2.40 34.86 45.60 -4.62 32.60 45.02 -5.35 31.92 44.30 -3.40 33.32 44.44 -2.17 32.44 44.61 2 0 38.81-999 ?-999 ?-999 ? O3 SO4 B 303 mTRP~D 103 -4.83 32.73 46.33 -4.17 33.28 46.83 -7.27 32.71 46.41 -8.27 32.02 46.17 -5.99 32.07 46.92 -5.92 32.13 48.45 3 0 42.23-999 ?-999 ?-999 ? O3 SO4 B 303 mPHE~D 104 -7.24 34.03 46.22 -6.37 34.46 46.46 -8.68 34.27 44.28 -9.83 34.03 43.91 -8.40 34.75 45.69 -8.12 36.26 45.67 3 0 41.14-999 ?-999 ?-999 ? O3 SO4 B 303 mLYS~D 105 -7.62 34.15 43.49 -6.76 34.39 43.93 -8.39 32.31 42.06 -9.38 32.10 41.35 -7.73 33.69 42.11 -6.34 33.62 41.48 2 0 39.83-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~D 106 -7.82 31.37 42.80 -7.02 31.68 43.32 -9.79 29.90 43.27 -10.61 29.29 42.58 -8.33 30.00 42.83 -7.45 29.14 43.73 2 0 43.08-999 ?-999 ?-999 ? O3 SO4 B 303 mPHE~D 107 -10.14 30.49 44.41 -9.40 30.97 44.89 -12.48 31.11 43.90 -13.58 30.63 43.67 -11.52 30.41 44.86 -11.66 30.95 46.29 3 0 45.49-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 108 -12.04 32.23 43.33 -11.12 32.52 43.61 -13.11 32.07 41.16 -14.19 32.10 40.55 -12.87 32.96 42.38 -12.18 34.26 41.96 2 0 43.62-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~D 109 -12.11 31.27 40.81 -11.30 31.35 41.39 -13.20 29.24 39.95 -13.98 28.85 39.07 -12.20 30.35 39.68 -10.85 29.70 39.38 2 0 43.99-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~D 110 -13.19 28.73 41.17 -12.53 29.15 41.79 -15.50 28.05 41.87 -16.45 27.40 41.44 -14.08 27.64 41.54 -13.49 26.88 42.73 2 0 47.70-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~D 111 -15.65 29.15 42.61 -14.79 29.61 42.83 -17.73 30.62 42.20 -18.90 30.88 42.48 -16.95 29.61 43.06 -16.81 30.17 44.48 3 0 48.75-999 ?-999 ?-999 ? O3 SO4 B 303 mILE~D 112 -17.11 31.18 41.17 -16.17 30.88 41.02 -17.86 31.89 38.85 -16.89 31.41 38.26 -17.81 32.17 40.35 -17.22 33.58 40.55 3 0 46.80-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU.D 113 -19.00 32.23 38.25 -19.68 32.59 38.89 -20.64 32.60 36.49 -21.29 33.14 37.40 -19.24 32.09 36.82 -19.09 30.64 36.36 2 0 46.90-999 ?-999 ?-999 ? O3 SO4 B 303 mARG.E 2 -5.60 28.63 11.59 -6.32 27.93 11.55 -4.75 30.61 12.82 -5.80 31.25 12.93 -4.54 29.67 11.64 -4.53 30.49 10.35 2 0 39.97-999 ?-999 ?-999 ? O3 SO4 B 303 mTHR~E 3 -3.76 30.70 13.70 -2.97 30.12 13.50 -2.92 32.77 14.66 -2.01 32.72 13.84 -3.85 31.58 14.86 -3.44 30.85 16.16 2 0 37.08-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~E 4 -3.16 33.85 15.41 -3.94 33.76 16.03 -0.85 34.66 15.40 -0.01 35.23 14.70 -2.33 35.04 15.31 -2.68 36.04 16.41 2 0 33.39-999 ?-999 ?-999 ? O3 SO4 B 303 mSER~E 5 -0.54 33.71 16.27 -1.32 33.33 16.77 1.35 32.65 15.14 2.41 33.02 14.64 0.84 33.26 16.44 0.94 32.24 17.57 2 0 32.95-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~E 6 0.58 31.71 14.59 -0.25 31.50 15.09 1.05 32.14 12.26 1.90 32.07 11.37 0.97 31.07 13.33 -0.06 30.02 12.93 2 0 35.71-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~E 7 0.16 33.12 12.35 -0.48 33.03 13.11 1.45 34.97 11.48 2.07 35.25 10.46 0.13 34.21 11.40 -1.03 35.19 11.70 3 0 34.22-999 ?-999 ?-999 ? O3 SO4 B 303 mTRP~E 8 1.87 35.30 12.70 1.27 35.01 13.45 4.29 35.16 12.41 5.23 35.66 11.79 3.13 36.02 12.89 3.34 36.40 14.36 3 0 30.87-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 9 4.21 33.86 12.68 3.38 33.60 13.18 5.46 32.94 10.79 6.60 32.92 10.32 5.24 32.91 12.29 4.86 31.50 12.74 2 0 32.87-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~E 10 4.37 32.96 10.03 3.51 32.95 10.53 5.10 34.32 8.13 5.97 34.35 7.28 4.48 32.99 8.57 3.11 32.80 7.91 2 0 34.69-999 ?-999 ?-999 ? O2 SO4 B 303 mLYS~E 11 4.64 35.42 8.72 3.92 35.26 9.40 6.65 36.83 8.74 7.45 37.34 7.95 5.17 36.73 8.39 4.38 37.83 9.11 2 0 31.51-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~E 12 7.01 36.35 9.93 6.26 35.98 10.47 9.24 35.54 9.40 10.35 35.92 9.01 8.41 36.38 10.37 8.53 35.82 11.79 2 0 29.72-999 ?-999 ?-999 ? O2 SO4 B 303 mTYR~E 13 8.69 34.39 9.03 7.79 34.23 9.44 9.75 34.18 6.82 10.92 34.14 6.43 9.33 33.46 8.11 8.35 32.31 7.82 3 0 32.97-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~E 14 8.80 34.87 6.19 7.90 34.84 6.63 10.12 36.68 5.19 11.06 36.82 4.41 9.07 35.59 4.95 7.79 36.24 4.42 2 0 33.04-999 ?-999 ?-999 ? O4 SO4 B 303 mLYS~E 15 9.95 37.44 6.27 9.14 37.22 6.81 12.30 37.97 6.77 13.26 38.61 6.33 10.88 38.51 6.61 10.45 39.20 7.90 2 0 29.40-999 ?-999 ?-999 ? O4 SO4 B 303 mVAL~E 16 12.43 36.82 7.42 11.58 36.40 7.72 14.34 35.66 6.34 15.54 35.73 6.12 13.75 36.24 7.63 13.71 35.12 8.71 3 0 30.09-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~E 17 13.48 35.10 5.49 12.53 35.10 5.78 14.59 35.64 3.38 15.64 35.42 2.76 13.96 34.54 4.23 12.80 33.90 3.45 2 0 -33.44-999 ?-999 ?-999 ? O2 SO4 B 303s mGLU~E 18 13.97 36.81 3.36 13.13 36.85 3.91 15.78 38.47 3.19 16.71 38.81 2.47 14.49 37.93 2.59 13.46 39.05 2.50 2 0 31.83-999 ?-999 ?-999 ? O4 SO4 B 303 mALA~E 19 15.83 38.53 4.51 15.01 38.22 4.98 18.18 38.04 5.08 19.35 38.43 5.16 17.02 39.03 5.20 16.70 39.29 6.67 2 0 29.18-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 20 17.86 36.77 4.89 16.88 36.59 4.83 19.74 35.94 3.53 20.95 35.73 3.55 18.89 35.73 4.77 18.23 34.35 4.72 2 0 31.96-999 ?-999 ?-999 ? O2 SO4 B 303 mLYS~E 21 19.10 36.37 2.44 18.11 36.50 2.57 20.27 38.05 1.12 19.95 38.77 0.18 19.80 36.61 1.19 18.89 36.29 0.00 2 0 -33.74-999 ?-999 ?-999 ? O2 SO4 B 303s mGLY.E 22 21.04 38.47 2.13 21.22 37.77 2.83 22.82 39.92 3.03 23.06 39.09 3.90 21.55 39.83 2.19-999.99-999.99-999.99 1 0 30.97-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU.E 23 23.63 40.94 2.77 23.33 41.55 2.03 24.53 41.67 4.90 23.60 42.47 5.05 24.87 41.13 3.52 25.80 42.10 2.79 2 0 29.72-999 ?-999 ?-999 ? O2 SO4 B 303 mGLY~E 24 25.29 41.24 5.90 26.01 40.60 5.65 23.98 40.87 7.95 23.51 41.20 9.04 25.04 41.70 7.26-999.99-999.99-999.99 1 0 26.79-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~E 25 23.59 39.78 7.30 24.05 39.63 6.42 23.03 38.27 9.15 22.23 37.77 9.92 22.57 38.89 7.84 22.24 37.78 6.84 2 0 -27.96-999 ?-999 ?-999 ? O2 SO4 B 303s mGLY~E 26 24.34 38.31 9.40 24.90 38.74 8.69 24.49 38.60 11.82 24.18 38.09 12.90 24.86 37.74 10.62-999.99-999.99-999.99 1 0 27.79-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~E 27 24.54 39.91 11.64 24.82 40.20 10.73 22.68 40.81 12.90 22.18 40.98 14.01 24.20 40.83 12.72 24.67 42.25 12.37 2 0 24.01-999 ?-999 ?-999 ? O2 SO4 B 303 mTYR~E 28 21.95 40.61 11.80 22.50 40.53 10.96 20.14 39.34 12.72 19.28 39.43 13.61 20.50 40.54 11.83 19.95 40.31 10.42 3 0 24.03-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~E 29 20.81 38.22 12.47 21.47 38.29 11.72 20.94 37.25 14.70 20.20 36.85 15.59 20.60 37.00 13.24 21.47 35.87 12.68 2 0 26.40-999 ?-999 ?-999 ? O2 SO4 B 303 mASP~E 30 22.07 37.91 14.94 22.59 38.17 14.13 21.36 38.91 17.08 21.05 38.53 18.21 22.48 38.20 16.31 23.74 39.09 16.33 2 0 24.36-999 ?-999 ?-999 ? O2 SO4 B 303 mMETE 31 20.76 39.92 16.46 21.12 40.09 15.54 18.45 39.83 17.31 17.84 39.87 18.38 19.69 40.70 17.07 19.32 41.88 16.17 2 0 21.39-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 32 18.09 39.04 16.31 18.68 39.11 15.50 17.11 37.17 17.56 16.15 36.84 18.26 16.94 38.14 16.40 16.79 37.38 15.09 2 0 23.95-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~E 33 18.34 36.70 17.77 19.03 37.05 17.14 18.56 36.40 20.23 18.16 35.76 21.20 18.63 35.77 18.85 20.03 35.17 18.67 3 0 25.49-999 ?-999 ?-999 ? O2 SO4 B 303 mLYS~E 34 18.94 37.67 20.31 19.19 38.08 19.43 17.75 39.17 22.00 17.54 39.39 23.20 19.00 38.39 21.58 20.21 39.33 21.54 2 0 22.40-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~E 35 16.93 39.59 21.05 17.18 39.32 20.12 14.84 39.80 22.45 14.53 40.46 23.44 15.76 40.39 21.39 14.96 40.73 20.13 3 0 20.53-999 ?-999 ?-999 ? O2 SO4 B 303 mPRO~E 36 14.39 38.54 22.28 14.70 38.07 21.45 14.02 38.12 24.72 13.28 38.53 25.61 13.49 37.95 23.28 13.41 36.48 22.86 3 0 23.03-999 ?-999 ?-999 ? O2 SO4 B 303 mVAL~E 37 15.30 37.83 24.92 15.79 37.52 24.11 15.88 39.40 26.74 15.64 39.65 27.92 15.90 37.95 26.25 17.37 37.43 26.26 3 0 22.68-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~E 38 16.11 40.34 25.83 16.30 40.01 24.91 14.72 42.18 26.69 14.58 42.85 27.71 16.10 41.75 26.21 16.51 42.64 25.03 3 0 18.88-999 ?-999 ?-999 ? O2 SO4 B 303 mVAL~E 39 13.69 41.79 25.94 13.94 41.25 25.14 11.90 41.56 27.65 11.25 42.24 28.44 12.33 42.14 26.29 11.35 41.68 25.17 3 0 19.22-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~E 40 12.28 40.33 27.93 12.83 39.88 27.22 12.68 40.29 30.39 12.09 40.58 31.43 11.91 39.70 29.20 12.15 38.19 29.17 2 0 22.05-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~E 41 13.98 40.46 30.22 14.31 40.21 29.31 14.85 42.49 31.47 14.92 42.96 32.61 14.85 40.97 31.27 16.28 40.51 31.00 2 0 20.75-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 42 14.77 43.25 30.38 14.70 42.75 29.52 13.42 45.37 30.39 13.25 46.51 30.83 14.78 44.70 30.50 15.73 45.30 29.45 2 0 17.03-999 ?-999 ?-999 ? O2 SO4 B 303 mGLY~E 43 12.45 44.68 29.81 12.70 43.75 29.52 11.00 45.66 28.17 11.99 45.87 27.49 11.14 45.27 29.64-999.99-999.99-999.99 1 0 17.17-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~E 44 9.76 45.76 27.70 9.04 45.59 28.36 10.10 47.45 25.85 10.87 47.51 24.89 9.52 46.11 26.30 8.03 46.06 26.00 3 0 16.39-999 ?-999 ?-999 ? O3 SO4 B 303 mSER~E 45 9.73 48.53 26.53 9.11 48.36 27.30 11.75 49.92 26.16 12.36 50.39 25.20 10.23 49.84 26.13 9.65 50.95 27.01 2 0 12.69-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~E 46 12.35 49.44 27.24 11.73 49.06 27.93 14.53 48.71 26.28 15.58 49.14 25.81 13.80 49.49 27.37 14.22 48.98 28.76 2 0 11.99-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 47 13.97 47.57 25.87 13.11 47.33 26.32 14.45 47.39 23.46 15.37 47.34 22.64 14.60 46.75 24.84 13.98 45.34 24.83 2 0 14.14-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~E 48 13.29 48.00 23.21 12.62 47.97 23.95 13.90 49.90 21.80 14.40 50.21 20.72 13.05 48.64 21.92 11.57 48.99 21.75 3 0 13.15-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 49 14.07 50.62 22.91 13.60 50.25 23.71 16.34 51.47 22.69 17.08 52.19 22.00 14.88 51.84 22.92 14.72 52.55 24.26 2 0 9.38-999 ?-999 ?-999 ? O2 SO4 B 303 mPHE~E 50 16.77 50.36 23.27 16.08 49.88 23.81 18.42 49.58 21.65 19.48 49.92 21.12 18.14 49.89 23.11 18.38 48.62 23.92 3 0 10.77-999 ?-999 ?-999 ? O2 SO4 B 303 mVAL~E 51 17.47 48.92 21.01 16.67 48.69 21.56 17.62 49.78 18.69 18.41 49.85 17.76 17.61 48.56 19.61 16.48 47.61 19.17 3 0 13.09-999 ?-999 ?-999 ? O2 SO4 B 303 mASP~E 52 16.75 50.74 18.97 16.17 50.57 19.76 17.83 52.90 18.36 18.23 53.63 17.45 16.67 51.94 18.14 15.35 52.66 18.38 2 0 11.00-999 ?-999 ?-999 ? O2 SO4 B 303 mSER~E 53 18.38 52.91 19.58 17.97 52.27 20.22 20.86 53.16 19.66 21.60 53.57 18.76 19.50 53.80 19.91 19.41 54.24 21.37 2 0 8.54-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~E 54 21.19 52.16 20.47 20.48 51.94 21.14 22.53 50.54 19.15 23.62 50.16 18.72 22.46 51.45 20.38 22.66 50.60 21.64 2 0 11.14-999 ?-999 ?-999 ? O2 SO4 B 303 mGLY.E 55 21.38 50.21 18.58 20.56 50.61 19.01 22.17 49.78 16.24 22.71 50.89 16.23 21.33 49.34 17.42-999.99-999.99-999.99 1 0 13.90-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~E 57 22.07 48.85 12.59 22.36 48.84 13.54 20.87 47.58 10.84 19.65 47.60 10.63 21.63 48.87 11.16 22.84 49.00 10.24 2 0 18.42-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 58 21.59 46.47 10.80 22.57 46.59 10.96 20.12 44.87 11.76 19.14 44.13 11.68 20.97 45.18 10.54 22.03 44.10 10.35 2 0 21.26-999 ?-999 ?-999 ? O2 SO4 B 303 mHIS~E 59 20.50 45.46 12.89 21.32 46.03 12.79 18.44 45.99 14.06 17.40 45.44 14.43 19.78 45.28 14.14 20.61 45.85 15.30 3 0 18.76-999 ?-999 ?-999 ? O2 SO4 B 303 mLYS~E 60 18.47 47.23 13.58 19.38 47.57 13.33 16.34 47.37 12.41 15.11 47.41 12.54 17.25 48.02 13.44 17.58 49.45 13.02 2 0 16.98-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 61 16.93 46.76 11.38 17.93 46.79 11.39 15.31 44.99 10.99 14.15 44.78 10.63 16.14 46.09 10.34 17.05 45.51 9.26 2 0 20.53-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~E 62 15.91 44.27 11.94 16.86 44.50 12.12 13.98 43.90 13.31 12.84 43.45 13.20 15.16 43.22 12.63 16.00 42.54 13.72 3 0 21.39-999 ?-999 ?-999 ? O2 SO4 B 303 mGLY~E 63 14.27 44.99 14.01 15.24 45.24 14.01 12.14 46.21 13.78 10.96 46.07 14.11 13.25 45.75 14.71-999.99-999.99-999.99 1 0 18.54-999 ?-999 ?-999 ? O2 SO4 B 303 mASN~E 64 12.51 46.76 12.63 13.49 46.81 12.48 10.66 46.09 11.15 9.44 46.23 10.99 11.50 47.23 11.69 12.15 48.00 10.53 2 0 19.49-999 ?-999 ?-999 ? O4 SO4 B 303 mASP~E 65 11.31 44.96 10.86 12.29 45.01 11.03 9.62 43.25 11.38 8.51 42.82 11.02 10.62 43.77 10.35 11.63 42.67 10.06 2 0 23.16-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~E 66 10.03 43.26 12.64 10.95 43.62 12.76 7.94 43.69 13.86 6.82 43.19 13.94 9.18 42.80 13.73 9.96 42.83 15.04 3 0 22.68-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 67 8.17 45.00 13.88 9.14 45.25 13.80 6.07 45.79 12.89 4.86 45.79 13.13 7.09 45.97 14.00 7.65 47.40 13.97 2 0 20.86-999 ?-999 ?-999 ? O4 SO4 B 303 mGLN~E 68 6.57 45.61 11.67 7.57 45.61 11.63 4.86 44.17 10.63 3.68 44.17 10.28 5.70 45.43 10.52 6.54 45.42 9.24 2 0 23.64-999 ?-999 ?-999 ? O4 SO4 B 303 mVAL~E 69 5.46 43.09 11.13 6.42 43.22 11.36 3.58 42.04 12.29 2.53 41.41 12.17 4.74 41.84 11.31 5.68 40.74 11.85 3 0 26.32-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~E 70 3.78 42.94 13.26 4.67 43.38 13.23 1.80 44.31 13.80 0.98 44.79 14.59 2.75 43.21 14.25 3.39 43.61 15.59 3 0 24.87-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY.E 71 1.92 44.72 12.54 2.64 44.27 12.02 1.51 47.18 12.18 0.74 48.12 11.98 1.05 45.75 12.00-999.99-999.99-999.99 1 0 25.20-999 ?-999 ?-999 ? O3 SO4 B 303 mTYR.E 72 2.78 47.36 12.55 3.30 46.51 12.68 4.20 49.07 11.52 4.66 48.20 10.78 3.33 48.69 12.72 4.13 48.75 14.03 3 0 21.62-999 ?-999 ?-999 ? O4 SO4 B 303 mARG.E 73 4.41 50.37 11.33 3.98 50.96 12.01 6.69 50.51 10.36 7.31 49.99 9.43 5.22 50.86 10.21 5.07 52.38 10.08 2 0 20.68-999 ?-999 ?-999 ? O4 SO4 B 303 mASP~E 74 7.24 50.80 11.53 6.61 51.21 12.19 8.88 50.50 13.33 7.98 50.76 14.12 8.64 50.52 11.82 9.52 51.59 11.17 2 0 18.13-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~E 75 10.11 50.18 13.71 10.75 49.99 12.96 9.99 51.35 15.88 9.50 51.24 17.00 10.48 50.12 15.12 12.00 49.98 15.26 3 0 15.70-999 ?-999 ?-999 ? O4 SO4 B 303 mARG~E 76 10.14 52.53 15.28 10.55 52.50 14.38 8.22 53.76 16.28 7.84 54.11 17.40 9.71 53.77 15.94 10.03 54.99 15.07 2 0 13.07-999 ?-999 ?-999 ? O4 SO4 B 303 mGLU~E 77 7.38 53.36 15.33 7.81 53.10 14.47 5.59 52.31 16.68 4.74 52.58 17.52 5.93 53.31 15.56 5.19 52.93 14.28 2 0 15.85-999 ?-999 ?-999 ? O4 SO4 B 303 mLEU~E 78 6.25 51.15 16.67 6.91 51.05 15.93 6.45 50.67 19.04 5.76 50.51 20.05 6.00 50.13 17.69 6.77 48.84 17.35 3 0 16.67-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 79 7.63 51.30 19.07 8.08 51.35 18.18 7.26 52.95 20.85 7.09 53.07 22.07 8.18 51.87 20.29 9.55 52.44 20.02 2 0 13.08-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~E 80 6.68 53.75 19.96 6.92 53.55 19.01 4.53 54.18 21.03 4.11 54.61 22.11 5.76 54.81 20.36 5.32 55.62 19.13 2 0 12.87-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 81 3.98 53.16 20.39 4.44 52.92 19.53 3.04 51.93 22.31 2.19 52.06 23.19 2.81 52.47 20.91 2.41 51.33 19.96 2 0 16.22-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 82 4.21 51.32 22.53 4.81 51.31 21.73 4.68 51.77 24.94 4.19 51.56 26.05 4.55 50.74 23.82 5.83 49.93 23.70 2 0 15.40-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~E 83 5.36 52.87 24.66 5.71 52.92 23.72 4.28 54.54 26.16 4.14 54.85 27.34 5.57 53.90 25.66 6.50 55.00 25.11 2 0 12.49-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~E 84 3.32 54.71 25.26 3.55 54.37 24.34 0.94 54.37 26.01 -0.15 54.80 26.40 2.05 55.34 25.60 1.56 56.16 24.42 2 0 14.84-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 85 1.21 53.07 25.91 2.13 52.86 25.58 -0.09 52.04 27.76 0.81 52.21 28.58 0.21 52.07 26.27 0.69 50.69 25.82 2 0 17.99-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~E 86 -1.36 51.85 28.10 -1.99 51.78 27.33 -1.26 50.40 29.98 -0.79 49.61 29.17 -1.77 51.75 29.50 -3.30 51.81 29.63 2 0 20.27-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~E 87 -1.36 50.13 31.28 -1.80 50.84 31.82 -1.26 47.61 31.07 -0.40 46.92 30.52 -0.85 48.88 31.82 -1.22 48.74 33.30 3 0 21.61-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~E 88 -2.55 47.30 31.04 -3.15 47.95 31.51 -2.62 46.04 28.90 -2.28 44.98 28.38 -3.03 46.09 30.37 -4.55 45.96 30.49 3 0 24.57-999 ?-999 ?-999 ? O3 SO4 B 303 mGLN~E 89 -2.66 47.19 28.23 -2.97 47.98 28.76 -0.77 46.92 26.70 -0.35 46.18 25.82 -2.27 47.25 26.83 -2.55 48.64 26.25 2 0 22.80-999 ?-999 ?-999 ? O3 SO4 B 303 mTYR~E 90 0.03 47.48 27.60 -0.45 48.05 28.27 1.82 45.80 27.80 2.63 45.23 27.06 1.48 47.27 27.60 2.11 48.11 28.71 3 0 20.05-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~E 91 1.20 45.18 28.80 0.56 45.75 29.31 1.05 42.90 27.91 1.67 41.87 27.65 1.44 43.78 29.09 0.67 43.37 30.34 3 0 22.84-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~E 92 0.03 43.32 27.18 -0.38 44.18 27.49 0.52 42.75 24.85 0.87 41.78 24.16 -0.45 42.58 26.02 -1.85 43.07 25.64 2 0 24.69-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~E 93 0.97 43.99 24.62 0.61 44.68 25.25 3.21 43.50 23.80 3.77 42.90 22.89 1.91 44.27 23.54 2.20 45.77 23.47 3 0 21.96-999 ?-999 ?-999 ? O3 SO4 B 303 mTHR~E 94 3.66 43.52 25.05 3.09 44.05 25.69 4.78 41.33 25.09 5.73 40.74 24.58 4.88 42.82 25.45 5.15 42.98 26.96 2 0 21.38-999 ?-999 ?-999 ? O3 SO4 B 303 mARG~E 95 3.62 40.74 25.36 2.93 41.35 25.77 3.36 39.06 23.55 3.83 38.02 23.10 3.38 39.33 25.06 2.06 38.87 25.68 2 0 25.15-999 ?-999 ?-999 ? O3 SO4 B 303 mGLU~E 96 2.78 39.99 22.78 2.41 40.77 23.29 4.10 40.02 20.72 4.49 39.28 19.82 2.71 39.86 21.32 1.79 40.93 20.73 2 0 25.37-999 ?-999 ?-999 ? O3 SO4 B 303 mVAL~E 97 4.84 41.01 21.19 4.39 41.55 21.90 7.04 40.04 21.03 7.82 39.58 20.20 6.18 41.26 20.71 6.78 42.51 21.38 3 0 22.66-999 ?-999 ?-999 ? O3 SO4 B 303 mLEU~E 98 6.89 39.52 22.24 6.22 39.99 22.82 7.38 37.18 21.74 8.32 36.55 21.23 7.66 38.36 22.67 7.30 38.01 24.11 3 0 24.44-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 99 6.10 36.88 21.51 5.45 37.48 21.98 6.26 35.94 19.23 6.73 34.99 18.61 5.73 35.77 20.65 4.21 35.60 20.62 2 0 27.80-999 ?-999 ?-999 ? O3 SO4 B 303 mALA~E 100 6.16 37.16 18.71 5.75 37.84 19.31 8.14 37.31 17.32 8.69 36.71 16.41 6.63 37.43 17.36 6.19 38.84 16.93 2 0 26.75-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 101 8.80 37.89 18.33 8.22 38.33 19.00 10.80 36.42 18.42 11.84 36.12 17.83 10.26 37.86 18.40 10.73 38.63 19.64 2 0 24.76-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~E 102 10.08 35.52 19.10 9.26 35.89 19.54 10.49 33.46 17.77 11.37 32.65 17.48 10.50 34.12 19.16 9.59 33.33 20.10 2 0 27.99-999 ?-999 ?-999 ? O2 SO4 B 303 mTRP~E 103 9.51 33.79 16.94 8.84 34.44 17.29 10.61 33.73 14.75 11.16 33.01 13.92 9.45 33.20 15.60 8.11 33.49 14.90 3 0 30.06-999 ?-999 ?-999 ? O2 SO4 B 303 mPHE~E 104 10.98 34.99 14.97 10.43 35.47 15.65 13.37 34.85 14.66 14.19 34.49 13.82 12.11 35.60 14.26 12.26 37.08 14.64 3 0 27.70-999 ?-999 ?-999 ? O2 SO4 B 303 mLYS~E 105 13.52 34.61 15.96 12.77 34.96 16.53 14.77 32.49 15.92 15.84 32.05 15.51 14.68 33.90 16.48 14.62 33.84 18.02 2 0 28.10-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~E 106 13.63 31.79 15.88 12.83 32.29 16.21 13.91 30.28 13.89 14.68 29.41 13.50 13.59 30.42 15.38 12.23 29.80 15.70 2 0 31.85-999 ?-999 ?-999 ? O2 SO4 B 303 mPHE~E 107 13.32 31.13 13.06 12.71 31.80 13.48 14.99 31.55 11.31 15.65 31.03 10.41 13.59 31.05 11.63 12.52 31.82 10.84 3 0 32.60-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 108 15.45 32.54 12.07 14.81 32.88 12.76 17.77 31.93 12.15 18.81 31.81 11.50 16.80 33.07 11.88 17.06 34.22 12.84 2 0 30.40-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~E 109 17.43 31.10 13.13 16.56 31.33 13.58 18.25 28.92 12.39 19.27 28.28 12.11 18.26 29.95 13.50 17.72 29.32 14.78 2 0 32.62-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~E 110 17.10 28.75 11.75 16.37 29.35 12.07 17.39 28.27 9.30 17.81 27.45 8.48 16.95 27.79 10.68 15.50 27.34 10.60 2 0 35.70-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~E 111 17.31 29.57 9.05 17.00 30.13 9.82 18.92 30.94 7.59 19.30 31.29 6.47 17.65 30.11 7.73 16.48 30.94 7.20 3 0 34.93-999 ?-999 ?-999 ? O2 SO4 B 303 mILE~E 112 19.58 31.29 8.69 19.20 30.95 9.55 22.03 31.50 9.20 22.04 31.17 10.39 20.79 32.11 8.58 20.61 33.50 9.22 3 0 32.91-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU.E 113 23.07 31.38 8.38 22.89 31.71 7.46 24.31 29.31 8.70 23.76 28.68 9.63 24.36 30.82 8.79 24.73 31.26 10.21 2 0 34.41-999 ?-999 ?-999 ? O2 SO4 B 303 mARG.F 2 40.88 26.09 35.82 41.74 26.13 35.32 38.47 26.72 35.79 38.71 27.72 35.10 39.59 26.03 36.57 39.74 26.70 37.93 2 0 22.44-999 ?-999 ?-999 ? O3 SO4 F 307 mTHR~F 3 37.26 26.19 35.91 37.22 25.37 36.49 35.66 28.01 35.99 36.20 28.33 37.05 36.10 26.76 35.24 34.92 25.76 35.20 2 0 23.52-999 ?-999 ?-999 ? O3 SO4 F 307 mARG~F 4 34.68 28.72 35.44 34.33 28.35 34.57 33.63 29.64 37.47 33.94 30.35 38.42 34.18 29.93 36.07 33.08 30.56 35.20 2 0 23.05-999 ?-999 ?-999 ? O3 SO4 F 307 mSER~F 5 32.83 28.58 37.57 32.68 28.10 36.71 33.28 27.84 39.89 33.13 28.19 41.06 32.23 28.18 38.85 31.31 26.98 38.65 2 0 20.39-999 ?-999 ?-999 ? O3 SO4 F 307 mGLN~F 6 34.33 27.14 39.46 34.32 26.92 38.49 36.08 27.95 41.02 36.28 27.98 42.23 35.40 26.75 40.37 36.46 25.91 39.63 2 0 18.41-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~F 7 36.44 28.94 40.21 36.22 28.79 39.24 36.19 30.87 41.69 36.59 31.18 42.81 37.10 30.13 40.72 37.52 31.09 39.58 3 0 18.42-999 ?-999 ?-999 ? O3 SO4 F 307 mTRP~F 8 34.96 31.14 41.27 34.75 30.84 40.34 33.74 31.07 43.42 33.68 31.66 44.49 34.00 31.84 42.13 32.66 32.05 41.42 3 0 17.62-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 9 33.58 29.76 43.30 33.67 29.41 42.37 34.46 29.01 45.48 34.23 29.24 46.66 33.32 28.92 44.46 33.11 27.47 44.03 2 0 14.80-999 ?-999 ?-999 ? O3 SO4 F 307 mGLN~F 10 35.69 28.83 45.01 35.74 28.66 44.02 36.98 30.23 46.61 37.08 30.28 47.83 36.85 28.89 45.89 38.15 28.64 45.12 2 0 13.10-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 11 36.99 31.30 45.83 36.89 31.11 44.86 35.99 33.01 47.33 36.24 33.55 48.41 37.13 32.65 46.38 37.22 33.67 45.24 2 0 13.86-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 12 34.76 32.69 46.94 34.70 32.26 46.05 33.75 32.21 49.10 33.54 32.76 50.17 33.61 32.98 47.79 32.31 32.58 47.08 2 0 13.04-999 ?-999 ?-999 ? O3 SO4 F 307 mTYR~F 13 34.11 30.93 48.99 34.23 30.61 48.05 35.35 30.71 51.08 35.20 30.74 52.31 34.29 30.09 50.17 34.74 28.68 49.76 3 0 9.53-999 ?-999 ?-999 ? O3 SO4 F 307 mGLU~F 14 36.42 31.20 50.47 36.40 31.11 49.48 37.08 33.06 51.94 37.45 33.28 53.09 37.53 31.80 51.21 38.67 32.11 50.23 2 0 9.33-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 15 36.26 33.88 51.28 36.04 33.58 50.35 34.77 34.82 53.02 34.80 35.48 54.06 35.75 35.11 51.88 35.02 35.96 50.83 2 0 11.07-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~F 16 33.90 33.83 52.81 33.99 33.37 51.93 33.54 32.85 55.05 33.17 33.17 56.18 32.91 33.47 53.82 31.83 32.51 53.24 3 0 9.22-999 ?-999 ?-999 ? O3 SO4 F 307 mARG~F 17 34.50 31.95 54.83 34.70 31.77 53.87 35.76 32.38 56.86 35.56 32.34 58.07 35.20 31.30 55.94 36.34 30.41 55.42 2 0 -5.71-999 ?-999 ?-999 ? O3 SO4 F 307s mGLU~F 18 36.45 33.35 56.26 36.52 33.25 55.27 35.98 35.22 57.80 36.11 35.43 59.01 37.04 34.46 57.02 37.75 35.42 56.07 2 0 8.22-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 19 34.92 35.65 57.11 34.95 35.41 56.14 33.21 35.60 58.86 32.76 36.17 59.85 33.84 36.40 57.73 32.79 36.75 56.69 2 0 10.29-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 20 33.17 34.28 58.71 33.57 33.95 57.86 33.35 33.51 61.05 32.76 33.37 62.12 32.60 33.42 59.73 32.59 31.98 59.24 2 0 7.94-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 21 34.66 33.77 60.97 35.00 33.88 60.04 35.50 35.26 62.80 36.24 35.50 63.76 35.50 33.87 62.17 36.94 33.47 61.83 2 0 -7.67-999 ?-999 ?-999 ? O4 SO4 F 307s mGLY.F 22 34.67 36.17 62.29 34.11 35.86 61.53 33.31 37.97 63.41 32.28 37.34 63.19 34.64 37.51 62.84-999.99-999.99-999.99 1 0 11.47-999 ?-999 ?-999 ? O4 SO4 F 307 mGLU.F 23 33.34 39.07 64.15 34.25 39.48 64.25 31.30 40.23 63.63 31.84 40.72 62.63 32.13 39.61 64.74 32.48 40.67 65.79 2 0 14.61-999 ?-999 ?-999 ? O4 SO4 F 307 mGLY~F 24 29.98 40.21 63.79 29.66 39.80 64.64 28.77 39.68 61.74 28.15 39.95 60.72 29.10 40.75 62.77-999.99-999.99-999.99 1 0 16.50-999 ?-999 ?-999 ? O3 SO4 F 307 mARG~F 25 29.21 38.46 62.03 29.70 38.40 62.90 27.49 37.08 60.93 27.08 36.60 59.88 28.98 37.33 61.15 29.64 36.07 61.75 2 0 13.31-999 ?-999 ?-999 ? O3 SO4 F 307 mGLY~F 26 26.68 37.44 61.92 27.12 37.84 62.72 24.64 38.13 60.72 23.76 37.71 59.97 25.25 37.24 61.79-999.99-999.99-999.99 1 0 15.73-999 ?-999 ?-999 ? O3 SO4 F 307 mGLU~F 27 25.11 39.36 60.66 25.83 39.56 61.33 25.16 40.04 58.31 24.47 40.22 57.30 24.63 40.34 59.70 25.05 41.74 60.16 2 0 18.16-999 ?-999 ?-999 ? O3 SO4 F 307 mTYR~F 28 26.40 39.56 58.26 26.83 39.47 59.15 26.22 38.09 56.33 25.95 38.12 55.13 27.04 39.21 57.00 28.47 38.74 57.28 3 0 15.85-999 ?-999 ?-999 ? O3 SO4 F 307 mARG~F 29 25.82 37.11 57.14 26.11 37.21 58.09 23.67 36.47 56.16 23.23 36.07 55.09 25.03 35.99 56.65 24.84 34.95 57.76 2 0 14.90-999 ?-999 ?-999 ? O3 SO4 F 307 mASP~F 30 23.01 37.34 56.93 23.48 37.59 57.78 21.78 38.46 55.12 20.94 38.18 54.26 21.70 37.84 56.51 21.16 38.90 57.49 2 0 18.64-999 ?-999 ?-999 ? O3 SO4 F 307 mMETF 31 22.80 39.28 54.89 23.42 39.40 55.66 23.25 38.91 52.49 22.69 38.99 51.40 22.97 39.93 53.59 24.12 40.93 53.66 2 0 19.64-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 32 24.12 37.95 52.78 24.50 38.00 53.71 23.25 36.15 51.35 23.08 35.88 50.16 24.48 36.93 51.80 25.52 35.99 52.40 2 0 17.25-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 33 22.39 35.80 52.29 22.64 36.09 53.22 20.19 35.85 51.17 19.46 35.31 50.35 21.20 35.04 51.96 20.54 34.49 53.23 3 0 18.64-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 34 20.17 37.17 51.37 20.86 37.51 52.01 19.58 38.68 49.37 18.70 39.05 48.58 19.18 38.01 50.68 18.68 39.09 51.65 2 0 22.16-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 35 20.87 38.84 49.12 21.48 38.46 49.81 20.82 38.95 46.58 20.37 39.70 45.72 21.32 39.52 47.91 22.86 39.63 47.90 3 0 22.63-999 ?-999 ?-999 ? O3 SO4 F 307 mPRO~F 36 20.89 37.61 46.40 21.26 37.07 47.15 18.97 37.44 44.78 18.69 37.86 43.66 20.41 37.06 45.13 20.60 35.55 45.31 3 0 23.45-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~F 37 18.05 37.29 45.73 18.38 36.94 46.61 16.50 39.15 45.26 15.66 39.59 44.47 16.66 37.64 45.45 15.69 37.14 46.57 3 0 26.21-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 38 17.30 39.95 45.96 17.92 39.47 46.58 17.61 41.76 44.37 16.94 42.56 43.72 17.23 41.40 45.80 18.19 42.10 46.77 3 0 27.46-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~F 39 18.70 41.16 43.89 19.15 40.54 44.53 18.14 40.98 41.50 17.82 41.73 40.58 19.18 41.42 42.53 20.51 40.67 42.27 3 0 25.99-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~F 40 17.62 39.76 41.66 17.97 39.27 42.46 15.36 40.03 40.64 14.91 40.36 39.54 16.63 39.20 40.75 16.21 37.79 41.19 2 0 26.56-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~F 41 14.79 40.36 41.80 15.28 40.05 42.61 13.64 42.63 41.78 12.77 43.27 41.21 13.54 41.11 41.84 12.75 40.69 43.09 2 0 26.09-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 42 14.69 43.22 42.33 15.36 42.60 42.76 15.75 45.18 41.19 15.65 46.33 40.76 14.82 44.67 42.29 15.27 45.19 43.64 2 0 23.68-999 ?-999 ?-999 ? O3 SO4 B 303 mGLY~F 43 16.65 44.32 40.72 16.62 43.41 41.13 18.96 44.94 40.33 19.05 45.33 41.49 17.60 44.73 39.69-999.99-999.99-999.99 1 0 21.60-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~F 44 20.02 44.68 39.57 19.80 44.38 38.64 21.67 46.19 40.72 22.02 46.26 41.90 21.38 44.83 40.07 22.40 44.58 38.95 3 0 22.07-999 ?-999 ?-999 ? O2 SO4 B 303 mSER~F 45 21.52 47.27 39.95 21.21 47.09 39.02 21.04 48.92 41.77 21.62 49.46 42.72 21.80 48.60 40.49 21.54 49.68 39.44 2 0 19.98-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~F 46 19.75 48.59 41.81 19.40 48.16 40.98 19.41 48.01 44.18 19.48 48.49 45.31 18.95 48.86 43.00 17.47 48.60 42.72 2 0 21.52-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 47 19.72 46.74 43.92 19.61 46.47 42.96 21.50 46.35 45.55 21.71 46.35 46.78 20.17 45.86 44.98 20.32 44.43 44.46 2 0 24.93-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~F 48 22.41 46.78 44.67 22.11 46.75 43.72 23.62 48.56 45.90 24.39 48.79 46.83 23.72 47.26 45.11 24.66 47.44 43.92 3 0 24.84-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 49 22.66 49.40 45.52 22.11 49.09 44.74 21.93 50.36 47.63 22.26 51.06 48.60 22.46 50.66 46.23 21.47 51.53 45.46 2 0 23.90-999 ?-999 ?-999 ? O2 SO4 B 303 mPHE~F 50 21.12 49.31 47.76 20.93 48.82 46.90 21.70 48.45 49.96 21.77 48.81 51.13 20.57 48.92 49.05 19.55 47.78 48.90 3 0 26.89-999 ?-999 ?-999 ? O2 SO4 B 303 mVAL~F 51 22.58 47.63 49.40 22.40 47.41 48.44 24.74 48.19 50.48 25.15 48.33 51.63 23.72 47.10 50.14 24.41 45.97 49.33 3 0 25.65-999 ?-999 ?-999 ? O3 SO4 F 307 mASP~F 52 25.13 48.97 49.47 24.69 48.76 48.60 25.58 51.14 50.59 26.35 51.91 51.16 26.10 50.04 49.67 26.50 50.65 48.32 2 0 27.25-999 ?-999 ?-999 ? O3 SO4 F 307 mSER~F 53 24.26 51.22 50.73 23.75 50.55 50.19 23.06 51.48 52.80 21.86 51.55 53.06 23.64 52.21 51.59 22.52 52.95 50.85 2 0 28.51-999 ?-999 ?-999 ? O2 SO4 B 303 mARG.F 54 23.93 50.77 53.52 24.87 50.81 53.19 24.57 50.06 55.77 25.42 50.95 55.79 23.50 50.02 54.69 23.22 48.57 54.29 2 0 27.11-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 56 24.59 47.80 57.41 24.23 46.90 57.66 27.02 47.77 57.75 27.10 47.33 56.60 25.66 48.17 58.32 25.46 47.50 59.68 2 0 24.18-999 ?-999 ?-999 ? O3 SO4 F 307 mGLU~F 57 28.07 47.91 58.54 27.86 48.26 59.45 29.47 46.11 57.58 30.06 45.84 56.53 29.41 47.55 58.09 30.42 47.73 59.22 2 0 22.20-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 58 28.88 45.19 58.34 28.45 45.55 59.16 28.23 43.57 56.60 28.71 42.78 55.79 28.88 43.78 57.96 28.16 42.96 59.02 2 0 18.86-999 ?-999 ?-999 ? O3 SO4 F 307 mHIS~F 59 27.13 44.28 56.34 26.83 44.88 57.08 27.39 44.61 53.94 27.51 43.95 52.91 26.45 44.15 55.06 25.18 45.00 55.06 3 0 20.58-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 60 28.06 45.74 54.15 27.87 46.18 55.03 30.12 45.27 52.94 30.62 45.11 51.83 28.98 46.25 53.15 29.53 47.61 53.59 2 0 21.83-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 61 30.53 44.62 54.02 30.05 44.84 54.87 31.23 42.58 52.90 32.06 42.17 52.09 31.61 43.65 53.93 31.87 43.01 55.28 2 0 18.46-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 62 29.98 42.13 52.93 29.40 42.53 53.64 29.65 41.68 50.56 30.11 41.00 49.65 29.53 41.12 51.97 28.08 40.71 52.21 3 0 17.51-999 ?-999 ?-999 ? O3 SO4 F 307 mGLY~F 63 29.23 42.93 50.39 28.87 43.38 51.21 30.72 43.61 48.56 30.98 43.23 47.41 29.30 43.54 49.08-999.99-999.99-999.99 1 0 20.84-999 ?-999 ?-999 ? O3 SO4 F 307 mASN~F 64 31.64 44.08 49.40 31.30 44.34 50.30 33.64 42.86 48.63 34.33 42.74 47.62 33.04 44.21 49.00 33.88 44.83 50.11 2 0 20.51-999 ?-999 ?-999 ? O3 SO4 F 307 mASP~F 65 33.37 41.84 49.45 32.80 42.08 50.24 33.41 40.04 47.82 34.19 39.56 47.00 33.90 40.51 49.18 33.44 39.51 50.26 2 0 17.17-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 66 32.11 40.18 47.59 31.59 40.58 48.35 32.18 40.53 45.17 32.61 39.92 44.18 31.52 39.78 46.32 30.02 40.08 46.31 3 0 18.84-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 67 32.26 41.85 45.30 31.86 42.20 46.14 34.28 42.20 43.97 34.69 42.12 42.81 32.87 42.69 44.27 32.91 44.15 44.74 2 0 22.02-999 ?-999 ?-999 ? O3 SO4 F 307 mGLN~F 68 35.02 41.86 45.01 34.55 41.94 45.89 36.47 40.04 44.19 37.34 39.81 43.35 36.39 41.40 44.87 37.07 41.37 46.24 2 0 20.40-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~F 69 35.55 39.14 44.54 34.90 39.45 45.24 35.33 38.01 42.41 35.87 37.24 41.61 35.53 37.82 43.92 34.38 36.95 44.47 3 0 18.71-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 70 34.57 39.03 42.03 34.21 39.58 42.79 35.41 40.13 39.94 35.32 40.45 38.76 34.30 39.31 40.62 32.96 40.04 40.47 3 0 22.32-999 ?-999 ?-999 ? O3 SO4 F 307 mGLY.F 71 36.45 40.46 40.70 36.41 40.16 41.65 37.56 42.71 40.32 38.41 43.40 39.77 37.56 41.20 40.13-999.99-999.99-999.99 1 0 23.79-999 ?-999 ?-999 ? O3 SO4 F 307 mTYR.F 72 36.60 43.22 41.09 35.97 42.54 41.47 37.19 45.00 42.66 37.40 44.13 43.51 36.52 44.65 41.33 35.05 45.10 41.34 3 0 25.19-999 ?-999 ?-999 ? O3 SO4 F 307 mARG.F 73 37.53 46.28 42.83 37.30 46.88 42.06 37.30 46.62 45.27 37.76 46.24 46.35 38.20 46.73 44.04 38.66 48.19 43.89 2 0 25.12-999 ?-999 ?-999 ? O3 SO4 F 307 mASP~F 74 36.03 46.96 45.11 35.79 47.25 44.18 33.65 47.15 45.70 33.45 47.27 44.49 35.06 46.92 46.21 35.42 47.97 47.27 2 0 24.03-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 75 32.68 47.23 46.61 33.00 47.13 47.55 31.06 48.73 45.46 30.29 48.75 44.49 31.28 47.45 46.25 30.39 47.46 47.51 3 0 24.94-999 ?-999 ?-999 ? O3 SO4 F 307 mARG~F 76 31.71 49.81 45.88 32.28 49.66 46.68 31.96 50.92 43.72 31.25 51.40 42.84 31.58 51.08 45.19 32.47 52.14 45.84 2 0 26.21-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~F 77 33.07 50.25 43.46 33.56 49.90 44.26 32.54 49.14 41.33 32.23 49.38 40.16 33.51 50.05 42.09 34.92 49.47 42.05 2 0 25.46-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~F 78 32.06 48.09 42.00 32.40 47.98 42.93 29.83 47.97 41.00 29.32 47.87 39.89 31.10 47.19 41.36 30.73 46.03 42.29 3 0 24.95-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 79 29.34 48.77 41.94 29.86 48.78 42.80 28.34 50.58 40.57 27.43 50.86 39.80 28.14 49.56 41.70 27.70 50.28 42.98 2 0 22.50-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~F 80 29.55 51.13 40.48 30.20 50.84 41.18 29.77 51.40 38.07 29.16 51.91 37.12 29.84 52.10 39.43 31.23 52.72 39.62 2 0 20.60-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 81 30.41 50.24 37.98 30.86 49.95 38.82 29.01 49.15 36.24 28.73 49.20 35.04 30.42 49.47 36.74 31.19 48.18 36.95 2 0 20.47-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 82 28.11 48.83 37.17 28.46 48.83 38.11 26.00 49.73 36.26 25.26 49.63 35.28 26.73 48.51 36.82 26.00 47.96 38.04 2 0 19.08-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~F 83 26.20 50.88 36.90 26.81 50.82 37.69 26.08 52.59 35.12 25.32 53.12 34.31 25.56 52.11 36.47 25.75 53.22 37.51 2 0 16.21-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~F 84 27.38 52.38 34.87 27.86 51.91 35.61 27.83 51.85 32.46 28.13 52.21 31.31 28.01 52.81 33.63 29.51 53.03 33.85 2 0 15.42-999 ?-999 ?-999 ? O2 SO4 B 303 mALA~F 85 27.35 50.64 32.73 27.13 50.49 33.70 25.94 49.86 30.80 24.89 50.26 31.29 27.17 49.65 31.68 27.12 48.25 32.28 2 0 15.81-999 ?-999 ?-999 ? O2 SO4 B 303 mGLU~F 86 26.10 49.59 29.51 27.03 49.31 29.26 24.14 48.44 28.80 24.55 47.53 29.51 25.00 49.68 28.56 25.51 49.69 27.12 2 0 13.46-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~F 87 22.96 48.39 28.19 22.77 49.17 27.59 22.64 45.86 28.35 22.49 45.10 29.31 22.05 47.28 28.40 20.87 47.38 27.43 3 0 14.30-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~F 88 23.31 45.50 27.26 23.40 46.21 26.56 24.88 43.83 28.25 24.82 42.77 28.86 23.86 44.15 27.16 24.46 43.92 25.76 3 0 17.56-999 ?-999 ?-999 ? O2 SO4 B 303 mGLN~F 89 25.81 44.75 28.50 25.75 45.57 27.94 26.18 44.50 30.93 26.66 43.79 31.83 26.82 44.53 29.53 27.88 45.64 29.49 2 0 18.88-999 ?-999 ?-999 ? O2 SO4 B 303 mTYR~F 90 25.11 45.26 31.10 24.83 45.77 30.29 23.76 43.94 32.66 23.87 43.42 33.78 24.40 45.31 32.37 23.30 46.38 32.31 3 0 18.14-999 ?-999 ?-999 ? O2 SO4 B 303 mLEU~F 91 23.11 43.37 31.66 23.09 43.89 30.81 23.53 41.00 32.07 23.33 40.11 32.89 22.47 42.08 31.83 21.62 41.72 30.61 3 0 20.21-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~F 92 24.65 41.09 31.36 24.69 41.85 30.72 26.29 40.22 32.95 26.48 39.21 33.64 25.72 40.11 31.54 26.83 40.33 30.51 2 0 -22.83-999 ?-999 ?-999 ? O2 SO4 B 303s mLEU~F 93 26.55 41.45 33.39 26.35 42.18 32.74 26.11 41.15 35.78 26.53 40.60 36.80 27.09 41.68 34.73 27.34 43.17 34.97 3 0 23.14-999 ?-999 ?-999 ? O2 SO4 B 303 mTHR~F 94 24.82 41.32 35.53 24.63 41.78 34.66 23.87 39.34 36.64 23.75 38.84 37.76 23.79 40.86 36.45 22.38 41.25 35.94 2 0 23.53-999 ?-999 ?-999 ? O2 SO4 B 303 mARG~F 95 24.09 38.62 35.55 24.17 39.15 34.70 25.45 36.76 36.40 25.42 35.80 37.18 24.20 37.17 35.62 24.23 36.57 34.20 2 0 -26.44-999 ?-999 ?-999 ? O2 SO4 B 303s mGLU~F 96 26.54 37.49 36.21 26.43 38.24 35.55 27.58 37.44 38.41 27.98 36.62 39.24 27.77 37.19 36.92 28.92 38.06 36.39 2 0 25.78-999 ?-999 ?-999 ? O3 SO4 F 307 mVAL~F 97 26.98 38.58 38.76 26.71 39.16 38.00 25.84 37.85 40.79 26.07 37.39 41.91 26.75 38.91 40.17 26.08 40.29 40.32 3 0 24.32-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 98 24.81 37.47 40.05 24.77 37.92 39.16 24.51 35.12 40.74 24.23 34.45 41.74 23.84 36.48 40.50 22.73 36.37 39.46 3 0 24.26-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 99 25.38 34.71 39.83 25.52 35.33 39.07 27.03 33.52 41.18 27.03 32.65 42.06 26.07 33.43 39.99 26.82 33.09 38.72 2 0 22.48-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 100 27.83 34.58 41.22 27.73 35.21 40.45 28.03 34.88 43.66 28.45 34.32 44.67 28.77 34.75 42.33 29.65 36.00 42.10 2 0 19.88-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 101 26.91 35.61 43.65 26.67 35.99 42.76 25.56 34.50 45.41 25.40 34.35 46.62 26.12 35.81 44.86 24.98 36.81 44.60 2 0 19.59-999 ?-999 ?-999 ? O3 SO4 F 307 mGLU~F 102 25.26 33.56 44.53 25.43 33.80 43.57 25.75 31.52 45.77 25.41 30.87 46.76 24.72 32.28 44.96 24.28 31.44 43.76 2 0 18.92-999 ?-999 ?-999 ? O3 SO4 F 307 mTRP~F 103 27.00 31.58 45.34 27.15 32.13 44.51 28.20 31.45 47.48 28.39 30.70 48.44 28.06 30.90 46.06 29.39 31.02 45.30 3 0 15.76-999 ?-999 ?-999 ? O3 SO4 F 307 mPHE~F 104 28.13 32.77 47.60 28.00 33.26 46.74 27.07 32.96 49.75 27.24 32.62 50.92 28.24 33.41 48.90 28.23 34.94 48.74 3 0 14.50-999 ?-999 ?-999 ? O3 SO4 F 307 mLYS~F 105 25.88 32.95 49.16 25.88 33.25 48.21 24.81 31.12 50.44 24.54 30.88 51.62 24.67 32.53 49.86 23.46 32.60 48.92 2 0 15.84-999 ?-999 ?-999 ? O3 SO4 F 307 mARG~F 106 25.24 30.18 49.60 25.45 30.50 48.67 26.46 28.60 51.11 26.23 27.89 52.09 25.38 28.80 50.04 25.64 27.88 48.84 2 0 14.15-999 ?-999 ?-999 ? O3 SO4 F 307 mPHE~F 107 27.62 29.21 50.95 27.71 29.78 50.13 28.34 29.75 53.27 28.75 29.29 54.34 28.66 29.03 51.96 30.02 29.46 51.40 3 0 10.53-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 108 27.59 30.85 53.19 27.33 31.11 52.26 26.20 30.72 55.14 26.27 30.56 56.36 27.21 31.58 54.39 26.59 32.91 54.02 2 0 11.30-999 ?-999 ?-999 ? O3 SO4 F 307 mGLN~F 109 25.26 30.15 54.39 25.32 30.38 53.42 24.94 28.11 55.69 24.54 27.72 56.79 24.25 29.27 54.96 23.37 28.70 53.84 2 0 12.93-999 ?-999 ?-999 ? O3 SO4 F 307 mALA~F 110 26.00 27.59 55.09 26.25 28.03 54.23 27.71 26.77 56.76 27.74 26.09 57.79 26.72 26.45 55.66 27.43 25.69 54.55 2 0 10.06-999 ?-999 ?-999 ? O3 SO4 F 307 mLEU~F 111 28.53 27.79 56.55 28.36 28.28 55.69 29.25 29.11 58.63 29.92 29.10 59.66 29.57 28.15 57.50 30.78 28.69 56.73 3 0 7.04-999 ?-999 ?-999 ? O3 SO4 F 307 mILE~F 112 28.24 29.95 58.45 27.74 29.87 57.59 26.71 30.47 60.31 25.67 30.11 59.74 27.92 30.91 59.50 27.68 32.32 58.90 3 0 9.51-999 ?-999 ?-999 ? O3 SO4 F 307 mGLU.F 113 26.84 30.49 61.63 27.73 30.81 61.95 24.76 31.22 62.69 23.63 31.11 62.17 25.75 30.07 62.50 26.30 29.65 63.87 2 0 11.75-999 ?-999 ?-999 ? O3 SO4 F 307