HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 17-MAY-06 2DPW COMPND HYPOTHETICAL PROTEIN TTHA0179; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: ROSETTA834 (DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR P.H.REHSE,S.YOKOYAMA,RIKEN STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE AUTHOR 2 (RSGI) HET MSE A 1 8 HET MSE A 34 8 HET NA A 233 1 SITE 1 AC1 4 ARG A 172 ALA A 175 ARG A 178 HOH A 234 mMETA 1 24.31 4.51 105.97 25.18 4.30 106.41 22.75 6.32 105.29 22.66 6.95 106.34 23.00 4.82 105.31 21.86 4.13 106.05 2 0 50.32-999 ?-999 ?-999 ? NA NA A 233 mARG.A 2 22.63 6.88 104.09 22.71 6.24 103.32 21.05 8.76 104.47 20.02 8.16 104.15 22.40 8.31 103.93 22.47 8.70 102.45 2 0 47.97-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 3 21.04 9.81 105.31 21.94 10.19 105.50 18.98 11.04 104.79 19.51 11.47 103.76 19.81 10.35 105.89 20.32 11.35 106.92 3 0 44.24-999 ?-999 ?-999 ? NA NA A 233 mSER^A 4 17.69 11.17 105.04 17.39 10.83 105.93 16.70 13.27 104.10 16.95 13.93 105.10 16.81 11.77 104.07 15.41 11.18 104.20 2 0 41.89-999 ?-999 ?-999 ? NA NA A 233 mALA^A 5 16.33 13.81 102.95 16.19 13.14 102.22 14.89 15.31 101.89 14.55 14.34 101.22 16.13 15.23 102.76 17.32 15.82 102.04 2 0 39.74-999 ?-999 ?-999 ? NA NA A 233 mILE^A 6 14.20 16.44 101.92 14.55 17.15 102.54 13.04 17.93 100.42 13.28 18.95 101.05 13.02 16.58 101.08 11.70 16.44 101.86 3 0 37.64-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 7 12.79 17.93 99.12 12.61 17.03 98.72 11.40 19.44 97.85 10.87 18.71 97.00 12.78 19.16 98.38 13.76 19.10 97.24 3 0 37.40-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 8 10.81 20.50 98.38 11.36 20.97 99.07 9.67 21.96 96.90 9.59 23.17 97.14 9.48 20.94 97.99 8.77 21.55 99.19 3 0 34.68-999 ?-999 ?-999 ? NA NA A 233 mALA.A 9 9.94 21.47 95.70 9.99 20.47 95.68 8.80 22.49 93.89 8.68 23.13 92.85 10.14 22.31 94.54 11.11 21.66 93.58 2 0 36.58-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 10 7.78 21.91 94.50 8.01 21.41 95.34 6.03 23.48 93.92 6.63 24.33 94.58 6.45 22.02 93.96-999.99-999.99-999.99 1 0 35.19-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 11 5.01 23.77 93.13 4.62 23.00 92.62 4.54 25.69 91.63 5.57 25.81 90.98 4.55 25.13 93.04-999.99-999.99-999.99 1 0 33.54-999 ?-999 ?-999 ? NA NA A 233 mLYS.A 12 3.35 26.03 91.16 2.59 25.83 91.79 3.46 28.11 90.04 3.33 28.62 91.16 3.18 26.62 89.85 1.75 26.42 89.35 2 0 34.96-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 13 3.87 28.81 88.98 3.97 28.29 88.13 4.05 30.98 87.81 4.02 30.39 86.72 4.14 30.23 89.11 5.51 30.52 89.74 2 0 34.82-999 ?-999 ?-999 ? NA NA A 233 mALA~A 14 3.98 32.31 87.94 4.04 32.60 88.89 4.96 33.35 85.82 4.88 32.83 84.70 3.82 33.24 86.83 3.50 34.63 87.38 2 0 36.02-999 ?-999 ?-999 ? NA NA A 233 mTRP~A 15 6.01 34.06 86.21 5.94 34.42 87.14 7.82 33.01 84.90 8.46 32.96 83.86 7.14 34.29 85.32 8.15 35.24 85.99 3 0 38.62-999 ?-999 ?-999 ? NA NA A 233 mALA~A 16 7.64 31.97 85.69 7.06 32.13 86.49 7.79 30.20 84.01 8.52 29.47 83.35 8.24 30.69 85.38 7.89 29.66 86.46 2 0 39.75-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 17 6.59 30.58 83.58 6.08 31.19 84.19 6.73 30.95 81.18 6.56 30.65 80.01 6.13 30.12 82.29 4.61 30.13 82.22 2 0 41.64-999 ?-999 ?-999 ? NA NA A 233 mARG~A 18 7.43 32.02 81.57 7.45 32.17 82.56 9.18 32.00 80.02 9.46 32.05 78.82 8.09 32.87 80.59 8.71 34.10 81.25 2 0 43.44-999 ?-999 ?-999 ? NA NA A 233 mPHE.A 19 9.79 31.21 80.89 9.46 31.30 81.83 10.19 28.99 80.11 10.84 27.97 79.93 10.85 30.29 80.51 11.82 30.07 81.67 3 0 45.23-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 20 8.86 29.05 79.98 8.47 29.95 80.17 8.24 26.71 80.53 8.39 25.58 80.07 8.08 27.89 79.60-999.99-999.99-999.99 1 0 45.35-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 21 8.19 26.95 81.83 8.03 27.91 82.07 7.09 25.57 83.59 6.57 24.46 83.51 8.35 25.89 82.81 9.45 26.23 83.82 3 0 43.29-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 22 6.61 26.54 84.36 7.12 27.40 84.32 5.79 26.47 86.65 5.18 27.27 87.37 5.43 26.33 85.18-999.99-999.99-999.99 1 0 39.90-999 ?-999 ?-999 ? NA NA A 233 mSER~A 23 6.78 25.70 87.10 7.16 25.09 86.40 8.57 26.53 88.51 9.42 26.36 87.64 7.26 25.74 88.48 7.52 24.33 89.01 2 0 38.16-999 ?-999 ?-999 ? NA NA A 233 mLYS~A 24 8.72 27.40 89.50 7.95 27.42 90.14 11.22 27.42 89.75 12.29 27.84 89.28 9.91 28.24 89.63 9.76 29.18 90.83 2 0 37.76-999 ?-999 ?-999 ? NA NA A 233 mALA~A 25 11.11 26.25 90.38 10.18 26.04 90.68 12.92 24.84 89.30 14.11 24.49 89.29 12.26 25.36 90.59 11.84 24.18 91.44 2 0 39.31-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 26 12.15 24.80 88.23 11.21 25.12 88.38 13.16 25.46 86.07 13.58 25.25 84.94 12.64 24.31 86.94 11.53 23.56 86.21 3 0 42.61-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 27 13.12 26.67 86.59 12.72 26.74 87.51 15.15 27.62 85.87 15.74 27.33 86.91 13.64 27.80 85.84 13.24 29.14 86.49 3 0 42.90-999 ?-999 ?-999 ? NA NA A 233 mPRO^A 28 15.81 27.76 84.71 15.26 27.97 83.91 17.98 28.65 85.53 17.53 29.78 85.63 17.27 27.59 84.71 17.63 27.69 83.23 3 0 45.94-999 ?-999 ?-999 ? NA NA A 233 mTYR^A 29 19.08 28.25 86.14 19.30 27.28 86.03 21.30 28.77 86.66 21.67 27.63 86.89 19.87 29.19 86.90 19.57 29.14 88.39 3 0 45.61-999 ?-999 ?-999 ? NA NA A 233 mARG.A 30 22.10 29.72 86.19 21.65 30.60 86.06 23.77 28.20 85.11 24.76 27.51 85.35 23.50 29.48 85.89 24.34 29.52 87.17 2 0 48.72-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 31 22.87 27.89 84.19 22.09 28.51 84.13 22.18 25.52 83.54 22.00 24.75 82.62 23.06 26.73 83.34-999.99-999.99-999.99 1 0 50.83-999 ?-999 ?-999 ? NA NA A 233 mARG^A 32 21.65 25.35 84.75 21.90 26.05 85.42 19.49 24.58 85.70 19.34 25.67 86.29 20.79 24.21 85.03 21.50 23.22 85.95 2 0 48.89-999 ?-999 ?-999 ? NA NA A 233 mPRO^A 33 18.51 23.67 85.63 18.72 22.83 85.13 17.60 24.20 87.72 18.12 23.32 88.42 17.23 23.95 86.27 16.46 22.66 86.09 3 0 45.87-999 ?-999 ?-999 ? NA NA A 233 mMETA 34 17.38 25.44 88.14 17.01 26.02 87.42 17.74 24.93 90.66 18.70 24.97 91.44 17.64 25.93 89.49 16.56 26.95 89.79 2 0 43.21-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 35 16.74 24.07 90.79 16.04 24.14 90.08 17.83 22.09 91.93 18.12 21.53 93.00 16.69 23.11 91.88 15.35 22.36 91.86 3 0 41.99-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 36 18.47 21.84 90.80 18.16 22.36 90.01 20.76 21.32 91.61 21.55 20.49 92.07 19.57 20.86 90.78 20.01 20.58 89.35 2 0 45.49-999 ?-999 ?-999 ? NA NA A 233 mTRP.A 37 20.88 22.63 91.80 20.18 23.19 91.35 21.66 22.77 94.04 22.56 22.47 94.82 21.95 23.19 92.61 21.98 24.72 92.49 3 0 45.11-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 38 20.38 22.72 94.36 19.75 22.98 93.63 20.22 20.83 95.88 20.79 20.41 96.89 19.97 22.32 95.69 18.47 22.64 95.92 3 0 42.25-999 ?-999 ?-999 ? NA NA A 233 mLEU.A 39 19.80 20.04 94.89 19.34 20.52 94.14 21.48 18.29 95.05 21.89 17.49 95.88 19.99 18.59 94.94 19.44 17.93 93.68 3 0 44.34-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 40 22.27 18.94 94.21 21.81 19.56 93.57 24.22 18.98 95.69 25.00 18.20 96.23 23.71 18.74 94.26 24.43 19.72 93.31 2 0 47.26-999 ?-999 ?-999 ? NA NA A 233 mALA.A 41 23.76 20.07 96.29 23.12 20.61 95.74 23.77 19.41 98.69 24.53 19.12 99.61 24.17 20.44 97.64 23.58 21.80 98.00 2 0 45.16-999 ?-999 ?-999 ? NA NA A 233 mLEU.A 42 22.57 18.86 98.57 22.04 19.18 97.78 22.91 16.60 99.50 23.40 16.15 100.54 22.09 17.88 99.53 20.61 17.59 99.27 3 0 43.89-999 ?-999 ?-999 ? NA NA A 233 mTYR.A 43 23.05 16.01 98.31 22.59 16.47 97.56 25.24 15.09 98.68 25.81 14.34 99.49 23.84 14.78 98.16 23.91 14.36 96.69 3 0 47.37-999 ?-999 ?-999 ? NA NA A 233 mALA.A 44 25.77 16.22 98.24 25.19 16.73 97.61 27.29 16.52 100.16 28.34 16.08 100.61 27.09 16.66 98.65 27.31 18.09 98.21 2 0 48.66-999 ?-999 ?-999 ? NA NA A 233 mALA.A 45 26.29 16.91 100.95 25.47 17.24 100.49 26.08 15.43 102.94 25.94 15.25 104.14 26.45 16.82 102.40 25.64 17.91 103.09 2 0 46.61-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 46 25.94 14.47 102.03 26.05 14.76 101.08 24.19 12.69 102.64 23.93 11.70 103.33 25.64 13.10 102.44-999.99-999.99-999.99 1 0 47.91-999 ?-999 ?-999 ? NA NA A 233 mLEU.A 47 23.25 13.42 102.05 23.59 14.18 101.50 21.21 12.53 100.95 21.73 12.73 99.85 21.84 13.09 102.22 21.05 14.33 102.63 3 0 45.20-999 ?-999 ?-999 ? NA NA A 233 mSER^A 48 20.09 11.85 101.12 19.81 11.76 102.07 18.06 12.14 99.89 17.17 12.04 100.73 19.34 11.29 100.00 18.98 9.83 100.30 2 0 45.46-999 ?-999 ?-999 ? NA NA A 233 mPRO^A 49 17.97 13.01 98.87 18.77 12.99 98.27 15.58 13.33 97.99 15.65 12.74 96.91 16.83 13.90 98.65 17.41 15.02 97.80 3 0 42.85-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 50 14.44 13.54 98.63 14.53 14.00 99.51 12.72 14.42 97.40 12.77 15.48 98.01 13.17 13.12 98.06 12.16 12.72 99.14 3 0 41.40-999 ?-999 ?-999 ? NA NA A 233 mTYR^A 51 12.28 14.32 96.15 12.27 13.38 95.79 10.36 15.56 95.12 9.79 14.69 94.46 11.86 15.47 95.37 12.58 15.45 94.02 3 0 40.69-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 52 9.72 16.60 95.61 10.27 17.24 96.15 8.10 17.87 94.32 8.42 19.02 94.58 8.29 16.75 95.35 7.51 17.06 96.65 3 0 38.08-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 53 7.60 17.51 93.15 7.39 16.54 93.06 7.50 17.85 90.72 7.55 16.63 90.62 7.39 18.50 92.10-999.99-999.99-999.99 1 0 38.81-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 54 7.53 18.65 89.67 7.49 19.63 89.87 9.08 17.76 88.00 9.98 18.56 88.24 7.63 18.09 88.33 7.09 19.08 87.31 2 0 41.84-999 ?-999 ?-999 ? NA NA A 233 mASN.A 55 9.31 16.58 87.44 8.49 16.02 87.28 10.84 15.92 85.60 10.61 14.81 85.10 10.66 16.16 87.10 11.02 14.90 87.87 2 0 45.11-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 56 11.26 16.95 84.86 11.40 17.78 85.39 12.65 15.98 83.09 12.73 15.40 82.00 11.48 16.89 83.41 11.80 18.34 83.05 3 0 47.82-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 57 13.57 15.89 84.05 13.37 16.42 84.87 15.85 15.71 84.73 16.86 16.19 84.21 14.76 15.07 83.89-999.99-999.99-999.99 1 0 49.94-999 ?-999 ?-999 ? NA NA A 233 mLEU.A 58 15.62 15.75 86.03 14.77 15.31 86.31 17.83 15.60 87.19 17.82 14.38 87.30 16.55 16.38 86.96 15.85 16.61 88.28 3 0 48.14-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 59 18.93 16.33 87.25 18.76 17.31 87.13 20.86 16.64 88.56 20.94 17.84 88.39 20.25 15.78 87.47 21.14 15.92 86.21 3 0 50.27-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 60 21.33 16.04 89.67 21.70 16.69 90.33 19.94 14.06 90.23 19.14 14.69 90.94 21.32 14.60 89.93 22.26 14.45 91.10 3 0 50.01-999 ?-999 ?-999 ? NA NA A 233 mALA.A 61 19.65 12.90 89.68 20.38 12.51 89.12 18.12 12.12 91.40 18.98 11.66 92.16 18.37 12.25 89.89 18.36 10.88 89.22 2 0 49.47-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 62 16.94 12.55 91.86 16.33 12.93 91.16 16.29 11.02 93.65 15.97 10.21 92.79 16.61 12.46 93.28 15.41 13.39 93.41 3 0 46.38-999 ?-999 ?-999 ? NA NA A 233 mALA.A 63 16.38 10.72 94.94 16.65 11.49 95.52 14.72 8.91 95.09 14.50 7.75 94.75 16.11 9.37 95.43 16.30 9.33 96.92 2 0 46.84-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 64 13.77 9.82 95.21 14.09 10.72 95.52 11.78 10.82 94.36 12.18 11.92 94.76 12.38 9.53 94.92 11.65 9.08 96.20 3 0 44.99-999 ?-999 ?-999 ? NA NA A 233 mTHR^A 65 10.82 10.69 93.46 10.57 9.74 93.24 8.69 11.78 93.01 8.01 11.17 92.20 10.19 11.85 92.86 10.54 11.90 91.39 2 0 43.58-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 66 8.16 12.39 94.07 8.83 12.84 94.66 6.13 13.57 93.53 6.82 14.55 93.27 6.72 12.39 94.30 6.42 12.53 95.80 3 0 40.78-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 67 4.85 13.47 93.14 4.41 12.61 93.39 3.77 15.70 93.30 4.14 15.75 94.48 4.15 14.54 92.39 2.92 13.83 91.85 3 0 39.59-999 ?-999 ?-999 ? NA NA A 233 mASP.A 68 3.00 16.63 92.75 2.74 16.46 91.80 1.16 17.63 94.02 0.25 17.36 93.23 2.58 17.79 93.51 2.66 19.03 92.64 2 0 36.23-999 ?-999 ?-999 ? NA NA A 233 mARG.A 69 0.95 17.80 95.32 1.76 17.99 95.86 -0.98 19.07 96.11 -1.92 19.22 96.87 -0.40 17.69 95.85 -0.42 16.82 97.11 2 0 33.66-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 70 -0.39 20.08 95.47 0.40 19.81 94.92 -0.73 22.28 96.83 -1.62 23.09 97.14 -0.87 21.45 95.57-999.99-999.99-999.99 1 0 31.40-999 ?-999 ?-999 ? NA NA A 233 mGLY~A 71 0.37 22.14 97.56 1.03 21.47 97.22 1.82 22.59 99.50 2.25 21.43 99.53 0.54 22.92 98.77-999.99-999.99-999.99 1 0 28.67-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 72 2.42 23.59 100.12 1.94 24.47 100.06 3.71 22.35 101.93 4.71 21.66 102.10 3.68 23.41 100.82 4.14 24.75 101.36 3 0 28.38-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 73 2.63 22.23 102.68 1.88 22.85 102.43 1.90 19.97 103.37 1.98 18.96 104.06 2.57 21.27 103.78 1.80 21.89 104.94 3 0 27.37-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 74 1.23 20.01 102.24 1.26 20.90 101.78 1.61 17.99 101.09 1.64 16.77 101.28 0.53 18.86 101.72 -0.51 19.33 100.69 2 0 29.36-999 ?-999 ?-999 ? NA NA A 233 mASN~A 75 2.52 18.65 100.38 2.36 19.63 100.32 4.57 17.46 100.81 5.16 16.40 100.67 3.64 17.98 99.74 4.39 18.94 98.82 2 0 32.43-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 76 4.70 18.21 101.90 4.17 19.05 101.90 5.05 16.49 103.62 5.83 15.61 103.96 5.57 17.78 102.98 5.68 18.87 104.05 3 0 31.66-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 77 3.74 16.38 103.79 3.20 17.15 103.48 3.43 13.99 103.48 3.83 12.91 103.93 3.20 15.17 104.40 1.71 15.35 104.70 2 0 31.75-999 ?-999 ?-999 ? NA NA A 233 mGLN~A 78 3.19 14.19 102.18 2.88 15.12 101.97 4.81 12.58 101.28 5.00 11.38 101.49 3.39 13.15 101.17 3.14 13.74 99.78 2 0 34.97-999 ?-999 ?-999 ? NA NA A 233 mALA~A 79 5.79 13.46 101.15 5.48 14.40 101.00 7.58 12.42 102.56 8.40 11.51 102.60 7.20 13.09 101.23 8.06 14.33 100.99 2 0 36.67-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 80 6.98 12.89 103.65 6.34 13.63 103.49 6.92 10.84 105.02 7.63 10.06 105.66 7.26 12.32 104.97 6.47 13.07 106.04 3 0 35.60-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 81 5.84 10.45 104.34 5.35 11.19 103.88 6.58 8.20 103.80 6.69 7.02 104.14 5.42 9.05 104.30 4.23 8.87 103.36 2 0 37.61-999 ?-999 ?-999 ? NA NA A 233 mHIS~A 82 7.44 8.80 102.98 7.25 9.76 102.81 9.92 8.28 103.08 10.96 7.97 102.50 8.57 8.07 102.41 8.69 8.40 100.92 3 0 40.57-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 83 9.95 8.78 104.31 9.06 9.02 104.70 11.19 8.54 106.42 10.13 8.23 106.94 11.24 8.97 104.96 11.72 10.44 104.87 3 0 40.25-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 84 12.35 8.51 107.06 13.14 8.77 106.50 13.57 8.89 109.14 14.51 9.34 108.48 12.44 8.12 108.46 12.70 6.61 108.59 2 0 40.48-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 85 13.46 9.04 110.46 12.63 8.65 110.86 14.40 11.24 111.22 13.31 11.81 111.21 14.48 9.73 111.23-999.99-999.99-999.99 1 0 39.81-999 ?-999 ?-999 ? NA NA A 233 mARG^A 86 15.56 11.89 111.24 16.37 11.30 111.29 15.80 13.71 109.75 16.69 13.18 109.08 15.62 13.35 111.21 16.80 13.87 112.02 2 0 37.95-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 87 14.94 14.60 109.24 14.28 14.95 109.90 15.09 16.51 107.63 14.46 17.31 108.33 14.99 15.01 107.84 13.75 14.51 107.08 3 0 37.26-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 88 15.89 16.88 106.64 16.34 16.13 106.16 15.18 18.63 105.12 15.23 18.00 104.07 16.07 18.27 106.30 17.53 18.55 105.96 3 0 36.50-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 89 14.36 19.64 105.32 14.41 20.07 106.22 14.00 21.31 103.63 14.60 22.15 104.30 13.47 20.06 104.27 12.07 20.34 104.81 3 0 34.41-999 ?-999 ?-999 ? NA NA A 233 mALA^A 90 13.77 21.43 102.33 13.28 20.66 101.92 13.34 22.86 100.38 12.78 21.93 99.78 14.21 22.60 101.59 15.65 22.42 101.16 2 0 34.85-999 ?-999 ?-999 ? NA NA A 233 mTHR^A 91 13.22 24.13 100.03 13.69 24.77 100.64 13.46 24.46 97.67 14.67 24.56 97.85 12.48 24.53 98.85 11.97 25.97 98.97 2 0 34.26-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 92 12.94 24.29 96.46 11.94 24.24 96.42 14.26 25.48 94.65 14.72 25.45 93.52 13.82 24.19 95.31-999.99-999.99-999.99 1 0 37.48-999 ?-999 ?-999 ? NA NA A 233 mASP.A 93 14.16 26.61 95.35 13.80 26.50 96.28 15.66 28.65 95.48 15.69 29.88 95.49 14.54 27.90 94.77 13.31 28.80 94.67 2 0 36.95-999 ?-999 ?-999 ? NA NA A 233 mILE.A 94 16.56 27.91 96.11 16.39 26.92 96.08 18.91 27.85 96.13 19.57 27.02 96.74 17.70 28.51 96.77 17.69 28.26 98.30 3 0 37.76-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 95 19.19 28.22 94.87 18.55 28.91 94.53 21.70 28.00 94.58 22.67 27.39 94.11 20.30 27.72 94.05 20.04 28.40 92.71 3 0 41.56-999 ?-999 ?-999 ? NA NA A 233 mHIS.A 96 21.83 28.90 95.55 20.97 29.33 95.83 23.47 28.28 97.26 24.56 28.35 97.83 23.12 29.22 96.12 23.15 30.66 96.66 3 0 42.14-999 ?-999 ?-999 ? NA NA A 233 mLEU.A 97 22.53 27.40 97.61 21.69 27.45 97.07 24.02 25.64 98.50 24.26 25.09 97.42 22.74 26.45 98.70 21.54 25.51 98.83 3 0 41.27-999 ?-999 ?-999 ? NA NA A 233 mTHR~A 98 24.83 25.57 99.55 24.49 26.05 100.36 26.13 23.72 100.56 25.39 23.73 101.54 26.10 24.84 99.53 27.27 25.77 99.86 2 0 44.15-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 99 27.02 22.75 100.32 27.54 22.89 99.48 27.63 22.10 102.59 27.18 21.58 103.61 27.20 21.62 101.21 28.27 20.68 100.63 2 0 45.54-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 100 28.50 23.10 102.61 28.78 23.45 101.72 27.80 24.14 104.70 27.69 23.86 105.90 28.98 23.64 103.88 29.97 24.76 103.63 2 0 45.31-999 ?-999 ?-999 ? NA NA A 233 mALA~A 101 26.92 24.89 104.04 27.14 25.04 103.08 24.87 24.27 105.22 24.37 24.31 106.34 25.74 25.43 104.70 24.94 26.27 103.71 2 0 41.58-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 102 24.70 23.24 104.41 25.16 23.31 103.52 24.47 21.39 106.05 23.75 21.10 107.02 23.90 22.12 104.83 23.72 21.12 103.68 3 0 41.23-999 ?-999 ?-999 ? NA NA A 233 mARG~A 103 25.77 21.10 106.02 26.26 21.40 105.20 26.36 21.19 108.40 26.25 20.63 109.49 26.38 20.40 107.12 27.81 19.98 106.76 2 0 43.36-999 ?-999 ?-999 ? NA NA A 233 mPHE~A 104 26.45 22.51 108.30 26.54 22.86 107.36 25.14 23.05 110.25 25.14 22.72 111.44 26.43 23.35 109.50 26.45 24.83 109.12 3 0 41.55-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 105 24.04 23.18 109.53 24.20 23.46 108.58 22.73 21.58 110.76 22.47 21.49 111.96 22.71 22.93 110.06 21.66 22.91 108.92 3 0 38.32-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 106 23.06 20.55 109.99 23.27 20.80 109.04 23.94 19.05 111.75 23.51 18.45 112.73 23.11 19.19 110.50 23.68 18.28 109.43 3 0 40.33-999 ?-999 ?-999 ? NA NA A 233 mASP~A 107 25.14 19.64 111.71 25.32 20.13 110.87 25.83 20.47 113.98 26.21 20.14 115.11 26.08 19.54 112.81 27.50 19.73 112.28 2 0 42.25-999 ?-999 ?-999 ? NA NA A 233 mLYS~A 108 25.19 21.59 113.75 24.89 21.74 112.80 23.51 22.57 115.33 23.21 23.22 116.33 24.95 22.52 114.84 25.42 23.90 114.43 2 0 39.64-999 ?-999 ?-999 ? NA NA A 233 mALA~A 109 22.63 21.88 114.64 23.00 21.39 113.85 21.10 21.22 116.39 21.67 20.17 116.65 21.23 21.85 115.03 20.42 21.07 114.02 2 0 36.64-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 110 20.34 21.86 117.29 19.94 22.72 116.98 19.22 20.11 118.56 18.52 19.94 117.56 20.17 21.30 118.63 19.55 22.44 119.44 3 0 35.77-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 111 19.19 19.31 119.61 19.81 19.57 120.35 16.85 18.62 119.89 16.45 18.83 121.04 18.29 18.17 119.66 18.72 17.20 120.76 2 0 35.95-999 ?-999 ?-999 ? NA NA A 233 mALA.A 112 16.09 18.76 118.81 16.56 18.55 117.96 13.86 18.68 117.70 14.36 18.57 116.57 14.68 19.19 118.88 14.60 20.72 118.95 2 0 32.47-999 ?-999 ?-999 ? NA NA A 233 mALA.A 113 12.60 18.36 117.97 12.34 18.51 118.93 11.69 18.73 115.72 11.58 18.25 114.59 11.66 17.86 116.96 10.26 17.86 117.53 2 0 31.19-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 114 11.86 20.02 115.95 11.97 20.28 116.91 12.93 22.04 115.08 12.98 22.66 116.14 11.87 20.97 114.87 10.48 21.60 114.77 3 0 29.49-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 115 13.77 22.24 114.07 13.63 21.64 113.28 14.74 24.10 112.86 14.77 23.58 111.75 14.81 23.26 114.13 16.21 22.64 114.30 3 0 30.60-999 ?-999 ?-999 ? NA NA A 233 mTYR^A 116 14.65 25.42 113.04 14.65 25.71 113.99 15.72 27.30 111.81 15.81 28.25 112.58 14.57 26.32 111.91 13.28 27.11 111.98 3 0 29.35-999 ?-999 ?-999 ? NA NA A 233 mPRO^A 117 16.61 27.08 110.83 16.42 26.28 110.26 17.41 29.40 110.25 16.62 29.62 109.33 17.77 27.97 110.64 18.60 27.26 109.56 3 0 31.80-999 ?-999 ?-999 ? NA NA A 233 mILE^A 118 17.99 30.37 110.95 18.59 30.04 111.68 19.08 32.48 110.36 20.09 32.14 110.97 17.75 31.78 110.63 17.03 32.54 111.79 3 0 30.58-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 119 19.06 33.44 109.45 18.16 33.61 109.05 20.29 35.65 109.56 19.29 36.38 109.46 20.27 34.19 109.09 20.46 34.20 107.55 3 0 32.88-999 ?-999 ?-999 ? NA NA A 233 mPRO^A 120 21.45 36.10 110.09 22.18 35.42 110.11 21.73 38.49 109.43 22.39 38.21 108.42 21.60 37.48 110.57 22.88 37.42 111.40 3 0 33.34-999 ?-999 ?-999 ? NA NA A 233 mLYS~A 121 21.09 39.65 109.57 20.57 39.73 110.42 22.64 40.86 108.20 23.03 40.91 107.03 21.17 40.69 108.55 20.61 42.01 109.12 2 0 33.45-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 122 23.46 40.90 109.25 22.98 40.81 110.12 25.60 40.27 108.05 26.48 40.79 107.36 24.90 41.08 109.15 25.53 40.74 110.51 2 0 36.86-999 ?-999 ?-999 ? NA NA A 233 mALA~A 123 25.22 39.01 107.88 24.47 38.72 108.49 25.10 38.07 105.57 25.67 37.71 104.54 25.84 38.14 106.89 26.01 36.74 107.46 2 0 38.43-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 124 23.82 38.40 105.59 23.46 38.67 106.48 23.58 39.37 103.37 23.51 39.17 102.16 23.02 38.37 104.37 21.57 38.74 104.65 3 0 36.72-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 125 24.15 40.45 103.89 24.16 40.48 104.88 26.20 41.33 102.88 26.90 42.27 102.51 24.69 41.49 103.03 24.29 42.84 103.61 2 0 38.81-999 ?-999 ?-999 ? NA NA A 233 mALA~A 126 26.68 40.12 103.15 25.99 39.47 103.45 28.31 39.24 101.61 29.37 39.43 101.03 28.09 39.79 103.02 28.50 38.76 104.09 2 0 41.88-999 ?-999 ?-999 ? NA NA A 233 mARG~A 127 27.33 38.50 101.07 26.55 38.30 101.65 26.45 38.77 98.83 26.79 39.29 97.78 27.49 38.06 99.68 27.30 36.54 99.42 2 0 42.78-999 ?-999 ?-999 ? NA NA A 233 mPHE~A 128 25.21 38.82 99.31 25.10 38.41 100.22 23.60 40.82 98.92 22.38 41.02 98.93 24.13 39.42 98.56 22.92 38.47 98.53 3 0 40.36-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 129 24.48 41.82 99.11 25.42 41.50 98.98 22.84 43.78 98.88 22.14 44.56 99.52 24.16 43.22 99.46 25.38 44.00 98.95 3 0 40.08-999 ?-999 ?-999 ? NA NA A 233 mARG.A 130 22.52 43.37 97.65 23.18 42.74 97.25 20.04 43.26 97.60 19.09 43.98 97.93 21.31 43.83 96.97 21.35 43.43 95.49 2 0 39.07-999 ?-999 ?-999 ? NA NA A 233 mTHR.A 131 20.05 41.94 97.75 20.91 41.52 97.46 18.15 41.83 99.41 18.67 42.14 100.48 18.95 41.16 98.29 19.45 39.79 98.75 2 0 36.19-999 ?-999 ?-999 ? NA NA A 233 mLYS.A 132 16.87 42.01 99.13 16.61 41.67 98.22 15.10 41.58 100.79 14.30 40.87 100.17 15.93 42.63 100.04 15.01 43.54 99.24 2 0 32.82-999 ?-999 ?-999 ? NA NA A 233 mARG.A 133 15.26 41.52 102.11 15.89 42.20 102.48 13.65 41.07 104.04 13.80 42.21 104.46 14.56 40.53 102.93 15.58 39.58 103.57 2 0 29.93-999 ?-999 ?-999 ? NA NA A 233 mTHR.A 134 12.73 40.22 104.50 12.74 39.34 104.03 12.53 40.15 106.88 12.66 38.96 107.17 11.81 40.55 105.59 10.50 39.71 105.51 2 0 26.19-999 ?-999 ?-999 ? NA NA A 233 mTYR.A 135 13.00 41.12 107.65 12.84 42.05 107.32 12.85 40.97 110.13 11.71 41.40 110.05 13.71 40.80 108.89 14.97 41.66 109.06 3 0 26.38-999 ?-999 ?-999 ? NA NA A 233 mALA^A 136 13.44 40.61 111.26 14.37 40.25 111.15 13.86 41.04 113.59 14.87 40.33 113.69 12.79 40.72 112.55 12.09 39.44 112.89 2 0 24.27-999 ?-999 ?-999 ? NA NA A 233 mARG^A 137 13.65 42.10 114.35 12.79 42.58 114.18 14.39 41.84 116.70 13.36 42.01 117.34 14.61 42.53 115.36 14.55 44.05 115.54 2 0 25.59-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 138 15.38 41.06 117.13 16.15 41.00 116.50 16.41 40.88 119.29 17.42 41.39 118.81 15.32 40.35 118.40 15.54 38.85 118.21 3 0 25.86-999 ?-999 ?-999 ? NA NA A 233 mARG.A 139 16.23 40.76 120.60 15.37 40.34 120.88 18.60 40.70 121.11 19.63 41.36 121.27 17.25 41.25 121.51 16.93 40.83 122.94 2 0 27.90-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 140 18.61 39.49 120.56 17.71 39.07 120.45 20.33 39.29 118.77 21.43 38.94 118.35 19.85 38.86 120.16 19.71 37.34 120.25 2 0 30.40-999 ?-999 ?-999 ? NA NA A 233 mGLY^A 141 19.51 40.06 118.06 18.63 40.28 118.49 18.81 40.79 115.73 17.67 41.07 116.08 19.92 40.52 116.74-999.99-999.99-999.99 1 0 30.55-999 ?-999 ?-999 ? NA NA A 233 mTHR^A 142 19.18 40.74 114.46 20.15 40.55 114.32 18.42 39.80 112.39 19.51 39.59 111.86 18.24 40.95 113.37 18.49 42.28 112.67 2 0 29.38-999 ?-999 ?-999 ? NA NA A 233 mPHE^A 143 17.34 39.06 112.16 16.51 39.36 112.63 16.29 37.79 110.29 15.32 38.56 110.29 17.40 37.91 111.29 17.38 36.65 112.14 3 0 29.09-999 ?-999 ?-999 ? NA NA A 233 mTHR^A 144 16.43 36.79 109.45 17.29 36.29 109.54 15.40 34.95 108.52 16.39 34.33 108.96 15.41 36.46 108.50 15.73 36.97 107.10 2 0 28.25-999 ?-999 ?-999 ? NA NA A 233 mGLY^A 145 14.28 34.38 108.07 13.58 35.02 107.75 14.66 32.14 106.89 14.66 32.66 105.78 14.12 32.94 108.04-999.99-999.99-999.99 1 0 27.89-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 146 15.24 30.98 107.13 15.29 30.68 108.09 14.70 29.57 105.16 13.51 29.79 105.36 15.77 30.23 105.99-999.99-999.99-999.99 1 0 30.92-999 ?-999 ?-999 ? NA NA A 233 mASN.A 147 15.13 28.77 104.20 16.13 28.69 104.13 14.48 26.60 103.60 14.23 25.74 102.76 14.23 28.07 103.34 14.55 28.43 101.90 2 0 31.62-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 148 15.05 26.33 104.76 15.24 27.15 105.31 14.66 24.75 106.51 14.46 25.67 107.30 15.38 24.99 105.21 16.88 24.84 105.46 3 0 32.91-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 149 14.28 23.50 106.73 14.49 22.87 105.99 14.04 21.70 108.32 13.83 20.76 107.56 13.61 23.12 107.97 12.10 23.17 107.82 3 0 31.36-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 150 14.64 21.57 109.50 14.73 22.43 110.00 14.09 19.64 110.92 13.74 20.17 111.98 15.13 20.30 110.00 16.45 20.54 110.74 3 0 33.44-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 151 13.58 18.47 110.52 13.95 18.12 109.66 12.85 16.40 111.79 13.54 15.62 111.13 12.55 17.80 111.32 11.24 17.68 110.54 3 0 32.76-999 ?-999 ?-999 ? NA NA A 233 mASP^A 152 12.30 16.09 112.95 11.81 16.83 113.41 11.02 14.22 113.14 10.07 14.44 113.89 12.41 14.75 113.48 12.59 14.78 114.98 2 0 34.34-999 ?-999 ?-999 ? NA NA A 233 mLYS~A 153 10.92 13.57 111.98 11.78 13.50 111.49 8.81 12.47 112.63 7.67 12.90 112.82 9.66 13.01 111.48 9.90 11.85 110.51 2 0 34.32-999 ?-999 ?-999 ? NA NA A 233 mSER~A 154 9.38 11.52 113.36 10.31 11.28 113.05 8.26 11.81 115.55 7.18 11.61 116.07 8.75 10.86 114.49 9.74 9.93 115.14 2 0 34.97-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 155 9.04 12.83 115.91 9.92 12.88 115.43 7.52 14.69 116.41 6.56 15.06 117.08 8.59 13.76 116.95 9.76 14.60 117.44 3 0 32.27-999 ?-999 ?-999 ? NA NA A 233 mPHE~A 156 7.73 15.08 115.17 8.54 14.70 114.74 5.48 15.39 114.20 4.45 16.05 114.32 6.83 16.00 114.51 7.47 16.49 113.22 3 0 29.72-999 ?-999 ?-999 ? NA NA A 233 mARG~A 157 5.51 14.13 113.79 6.43 13.75 113.73 3.07 13.85 114.21 2.00 14.03 113.62 4.30 13.38 113.44 4.56 11.88 113.71 2 0 30.73-999 ?-999 ?-999 ? NA NA A 233 mLYS.A 158 3.22 14.07 115.51 4.15 13.93 115.84 1.71 15.97 116.36 0.69 16.34 116.93 2.11 14.48 116.36 2.38 14.01 117.79 2 0 28.32-999 ?-999 ?-999 ? NA NA A 233 mALA~A 159 2.49 16.82 115.69 3.28 16.41 115.24 1.53 18.66 114.36 1.02 19.78 114.23 2.17 18.24 115.67 3.42 19.05 115.90 2 0 25.15-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 160 1.54 17.76 113.39 1.97 16.89 113.64 -0.42 18.61 112.09 -0.75 19.45 111.26 0.99 18.05 112.08 1.04 16.80 111.22 3 0 25.52-999 ?-999 ?-999 ? NA NA A 233 mPRO~A 161 -1.28 18.18 113.01 -0.95 17.49 113.66 -2.61 20.25 113.27 -3.42 21.00 112.73 -2.63 18.75 112.99 -3.37 17.98 114.07 3 0 23.21-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 162 -1.67 20.67 114.12 -1.09 19.95 114.49 -0.83 22.74 113.27 -1.22 23.81 112.80 -1.55 22.08 114.44 -0.73 22.28 115.72 3 0 20.31-999 ?-999 ?-999 ? NA NA A 233 mALA~A 163 0.23 22.09 112.81 0.44 21.24 113.30 0.05 23.00 110.60 0.13 24.12 110.09 1.01 22.58 111.68 1.93 21.48 111.17 2 0 21.96-999 ?-999 ?-999 ? NA NA A 233 mARG~A 164 -0.87 22.10 110.26 -0.81 21.24 110.77 -2.66 23.61 109.61 -2.89 24.50 108.77 -1.88 22.36 109.24 -2.86 21.20 109.13 2 0 21.78-999 ?-999 ?-999 ? NA NA A 233 mARG~A 165 -3.08 23.68 110.86 -2.82 22.90 111.44 -3.07 26.13 111.14 -3.52 27.05 110.45 -3.85 24.82 111.32 -4.23 24.63 112.78 2 0 18.11-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 166 -1.90 26.20 111.75 -1.66 25.38 112.27 -0.69 27.75 110.22 -0.61 28.93 109.87 -1.05 27.39 111.67 0.26 27.19 112.46 3 0 17.25-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 167 -0.47 26.75 109.39 -0.56 25.84 109.79 -1.29 27.58 107.22 -1.10 28.31 106.25 -0.12 27.00 108.00 0.35 25.70 107.30 3 0 19.88-999 ?-999 ?-999 ? NA NA A 233 mALA~A 168 -2.50 27.25 107.66 -2.51 26.67 108.47 -3.93 29.20 107.21 -4.74 29.82 106.51 -3.70 27.72 106.99 -4.92 26.94 107.46 2 0 18.42-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 169 -3.21 29.77 108.17 -2.59 29.15 108.65 -2.11 31.94 107.98 -1.82 33.03 108.46 -3.33 31.18 108.47 -3.47 31.39 109.98 3 0 15.48-999 ?-999 ?-999 ? NA NA A 233 mARG.A 170 -1.39 31.35 107.03 -1.73 30.46 106.73 -0.54 33.30 105.76 0.26 34.23 105.70 -0.19 32.01 106.51 0.56 31.05 105.58 2 0 18.10-999 ?-999 ?-999 ? NA NA A 233 mLYS.A 171 -1.75 33.33 105.22 -2.27 32.50 105.39 -3.17 35.41 105.26 -3.73 36.35 104.70 -2.28 34.46 104.46 -3.14 33.90 103.35 2 0 17.72-999 ?-999 ?-999 ? NA NA A 233 mARG~A 172 -3.36 35.13 106.55 -2.87 34.32 106.87 -3.51 36.49 108.62 -3.64 35.94 109.70 -4.23 35.96 107.39 -5.43 35.14 107.85 2 0 -13.93-999 ?-999 ?-999 ? NA NA A 233s mPRO~A 173 -2.75 37.59 108.46 -2.75 37.95 107.53 -2.78 38.33 110.86 -2.38 37.77 111.87 -2.00 38.21 109.56 -1.61 39.56 108.98 3 0 12.98-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 174 -3.89 39.06 110.84 -4.12 39.47 109.96 -4.98 37.86 112.65 -4.75 37.63 113.84 -4.68 39.21 112.05 -6.00 39.93 111.75 3 0 9.28-999 ?-999 ?-999 ? NA NA A 233 mALA~A 175 -5.50 36.96 111.83 -5.64 37.27 110.89 -4.64 34.95 112.92 -4.72 34.35 113.99 -5.84 35.62 112.29 -6.35 34.79 111.14 2 0 -9.30-999 ?-999 ?-999 ? NA NA A 233s mLEU~A 176 -3.51 35.08 112.25 -3.58 35.63 111.42 -1.77 35.06 114.00 -1.23 34.37 114.85 -2.28 34.46 112.70 -1.23 34.61 111.60 3 0 11.74-999 ?-999 ?-999 ? NA NA A 233 mALA~A 177 -1.97 36.36 114.16 -2.46 36.81 113.42 -2.32 36.64 116.58 -1.93 36.90 117.73 -1.50 37.04 115.36 -1.53 38.54 115.16 2 0 10.17-999 ?-999 ?-999 ? NA NA A 233 mARG~A 178 -3.47 36.01 116.31 -3.65 35.89 115.33 -3.68 34.40 118.07 -3.61 34.36 119.30 -4.38 35.53 117.36 -5.65 34.99 116.74 2 0 -7.64-999 ?-999 ?-999 ? NA NA A 233s mLEU~A 179 -3.15 33.47 117.26 -3.29 33.67 116.29 -1.18 32.64 118.48 -0.92 32.10 119.55 -2.44 32.29 117.74 -2.10 31.36 116.58 3 0 11.04-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 180 -0.40 33.55 117.90 -0.74 33.88 117.02 0.51 34.78 119.81 1.15 34.56 120.84 0.83 34.01 118.53 1.61 34.96 117.60 3 0 12.70-999 ?-999 ?-999 ? NA NA A 233 mGLY~A 181 -0.48 35.67 119.73 -0.93 35.72 118.84 -0.45 37.93 120.64 0.63 38.19 120.12 -0.87 36.48 120.88-999.99-999.99-999.99 1 0 10.29-999 ?-999 ?-999 ? NA NA A 233 mTRP~A 182 -1.30 38.87 121.04 -2.13 38.53 121.47 0.31 40.76 121.46 1.14 41.38 120.79 -1.00 40.29 120.83 -2.12 41.17 121.37 3 0 9.67-999 ?-999 ?-999 ? NA NA A 233 mASP~A 183 0.46 40.50 122.75 -0.31 40.02 123.15 2.91 40.58 122.69 3.71 41.47 122.40 1.65 40.89 123.49 1.69 40.13 124.81 2 0 12.94-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 184 3.07 39.31 122.34 2.34 38.70 122.64 4.39 39.68 120.30 5.47 40.16 120.00 4.23 38.88 121.59 4.14 37.38 121.25 3 0 14.95-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 185 3.30 39.82 119.55 2.48 39.38 119.92 4.08 41.88 118.46 5.09 42.12 117.80 3.33 40.56 118.29 1.90 40.83 117.79 3 0 13.91-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 186 3.59 42.72 119.36 2.77 42.40 119.83 5.66 43.87 120.06 6.56 44.54 119.54 4.22 44.01 119.62 3.45 44.78 120.70 3 0 15.37-999 ?-999 ?-999 ? NA NA A 233 mLYS~A 187 5.89 42.99 121.04 5.08 42.50 121.37 8.27 42.69 120.45 9.23 43.44 120.46 7.22 42.78 121.55 7.29 41.54 122.42 2 0 18.16-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 188 8.09 41.77 119.51 7.26 41.21 119.59 8.94 42.74 117.42 9.92 43.17 116.82 9.08 41.64 118.45 9.01 40.27 117.79 3 0 19.71-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 189 7.70 43.19 117.20 6.99 42.74 117.74 8.27 45.46 116.67 8.51 46.39 115.89 7.47 44.24 116.23 5.98 44.59 116.15 3 0 18.80-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 190 8.70 45.44 117.93 8.42 44.64 118.45 10.96 46.09 118.67 11.84 46.93 118.82 9.50 46.52 118.49 8.92 46.96 119.84 3 0 21.17-999 ?-999 ?-999 ? NA NA A 233 mGLY.A 191 11.21 44.78 118.63 10.42 44.20 118.46 12.67 43.99 120.30 13.66 43.46 120.80 12.56 44.28 118.82-999.99-999.99-999.99 1 0 23.54-999 ?-999 ?-999 ? NA NA A 233 mARG.A 192 11.60 44.34 120.98 10.88 44.73 120.41 11.40 42.70 122.83 11.36 42.36 124.01 11.46 44.18 122.42 10.20 44.93 122.83 2 0 22.66-999 ?-999 ?-999 ? NA NA A 233 mLEU.A 193 11.41 41.83 121.83 11.49 42.24 120.92 12.65 39.65 121.89 13.58 40.12 121.23 11.31 40.40 122.05 10.28 39.83 121.08 3 0 22.02-999 ?-999 ?-999 ? NA NA A 233 mSER~A 194 12.73 38.48 122.51 11.91 38.21 123.01 13.76 36.30 121.79 12.67 35.74 121.73 13.94 37.68 122.43 14.56 37.49 123.80 2 0 24.75-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 195 14.88 35.74 121.35 15.70 36.29 121.52 14.31 33.29 121.49 13.54 32.49 120.94 14.90 34.45 120.69 16.34 34.14 120.27 3 0 25.99-999 ?-999 ?-999 ? NA NA A 233 mALA~A 196 14.65 33.18 122.77 15.27 33.89 123.11 12.61 32.28 123.79 11.87 31.31 123.97 14.11 32.08 123.57 14.82 31.99 124.90 2 0 26.12-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 197 12.18 33.53 123.78 12.89 34.23 123.64 10.04 33.31 122.75 8.99 32.68 122.86 10.77 33.84 123.97 10.56 35.34 124.09 2 0 22.57-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 198 10.62 33.58 121.59 11.46 34.12 121.65 9.94 31.59 120.38 8.86 31.03 120.19 10.06 33.12 120.33 10.97 33.52 119.16 3 0 21.62-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 199 11.07 30.94 120.66 11.86 31.53 120.81 10.16 28.89 121.75 9.46 27.92 121.45 11.13 29.49 120.74 12.54 29.04 121.10 2 0 23.97-999 ?-999 ?-999 ? NA NA A 233 mALA~A 200 10.12 29.46 122.94 10.73 30.24 123.05 7.74 29.02 123.69 6.97 28.20 124.18 9.24 28.95 124.00 9.53 29.68 125.29 2 0 22.97-999 ?-999 ?-999 ? NA NA A 233 mARG~A 201 7.34 30.01 122.89 8.08 30.61 122.57 5.64 29.27 121.36 4.55 28.71 121.24 5.95 30.19 122.51 5.68 31.63 122.09 2 0 19.27-999 ?-999 ?-999 ? NA NA A 233 mALA~A 202 6.62 29.12 120.48 7.45 29.65 120.68 6.14 26.89 119.91 5.21 26.20 119.48 6.45 28.25 119.34 7.75 28.21 118.54 2 0 20.45-999 ?-999 ?-999 ? NA NA A 233 mGLN~A 203 6.93 26.51 120.91 7.62 27.18 121.18 5.41 25.12 122.25 4.76 24.07 122.21 6.76 25.23 121.56 7.88 25.01 122.57 2 0 22.64-999 ?-999 ?-999 ? NA NA A 233 mARG~A 204 5.02 26.20 122.90 5.68 26.96 122.88 2.66 25.85 122.62 1.81 24.99 122.91 3.75 26.27 123.60 3.50 27.71 124.03 2 0 20.04-999 ?-999 ?-999 ? NA NA A 233 mILE~A 205 2.70 26.48 121.45 3.46 27.12 121.37 1.73 24.85 119.79 0.69 24.18 119.75 1.74 26.25 120.39 2.00 27.26 119.25 3 0 18.20-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 206 2.89 24.40 119.33 3.65 25.03 119.46 3.04 21.90 119.59 2.76 20.79 119.14 3.01 23.10 118.68 4.27 23.08 117.83 3 0 21.39-999 ?-999 ?-999 ? NA NA A 233 mGLY~A 207 3.39 22.09 120.85 3.59 23.04 121.10 4.77 20.21 121.63 5.11 19.39 122.47 3.46 20.96 121.75-999.99-999.99-999.99 1 0 23.48-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 208 5.52 20.49 120.57 5.12 21.16 119.95 7.94 20.88 120.58 7.68 22.09 120.57 6.82 19.85 120.36 6.93 19.28 118.94 3 0 26.35-999 ?-999 ?-999 ? NA NA A 233 mGLU.A 209 9.16 20.42 120.81 9.24 19.42 120.82 10.64 21.96 119.66 10.83 21.26 118.66 10.28 21.34 121.00 11.51 20.63 121.58 2 0 27.77-999 ?-999 ?-999 ? NA NA A 233 mALA^A 210 10.71 23.29 119.64 10.54 23.73 120.52 12.10 25.00 118.68 11.97 25.83 119.58 11.01 24.00 118.41 9.77 24.72 117.91 2 0 26.63-999 ?-999 ?-999 ? NA NA A 233 mARG^A 211 13.18 24.92 117.90 13.16 24.20 117.21 14.80 26.41 116.79 14.60 25.82 115.74 14.27 25.84 118.09 15.39 25.15 118.87 2 0 28.41-999 ?-999 ?-999 ? NA NA A 233 mALA^A 212 15.44 27.57 116.87 15.48 27.95 117.80 17.52 27.98 115.72 18.10 27.77 116.78 16.02 28.21 115.70 15.74 29.70 115.71 2 0 29.12-999 ?-999 ?-999 ? NA NA A 233 mLEU^A 213 18.14 28.00 114.55 17.54 28.15 113.76 20.15 29.01 113.72 19.89 29.19 112.53 19.58 27.82 114.46 19.93 26.54 113.69 3 0 32.69-999 ?-999 ?-999 ? NA NA A 233 mVAL^A 214 20.90 29.85 114.43 20.99 29.63 115.41 22.50 30.34 112.80 23.47 29.70 113.21 21.52 30.98 113.78 22.30 31.84 114.76 3 0 33.64-999 ?-999 ?-999 ? NA NA A 233 mTHR.A 215 22.24 30.51 111.51 21.44 31.08 111.32 23.76 31.00 109.66 23.12 31.68 108.87 23.08 29.92 110.48 22.21 29.04 109.58 2 0 36.06-999 ?-999 ?-999 ? NA NA A 233 mPRO.A 216 25.09 31.14 109.82 25.44 30.47 110.48 25.97 32.08 107.66 26.42 33.01 107.02 25.98 32.11 109.17 27.35 31.73 109.71 3 0 38.61-999 ?-999 ?-999 ? NA NA A 233 mTYR~A 217 25.45 31.00 107.09 25.11 30.31 107.73 24.07 31.38 105.09 23.05 30.71 105.18 25.40 30.88 105.64 25.60 29.43 105.25 3 0 39.40-999 ?-999 ?-999 ? NA NA A 233 mPRO~A 218 24.08 32.58 104.50 24.98 33.02 104.49 22.30 32.49 102.69 21.18 32.80 102.25 22.88 33.19 103.92 23.34 34.62 103.63 3 0 37.31-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 219 23.05 31.56 102.11 23.94 31.41 102.54 21.42 29.92 101.38 20.72 29.32 100.57 22.56 30.82 100.94 23.68 29.97 100.31 2 0 38.83-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 220 21.25 29.84 102.70 21.90 30.38 103.23 18.84 29.72 103.15 17.80 29.08 103.31 20.20 29.05 103.31 20.50 28.86 104.81 3 0 36.20-999 ?-999 ?-999 ? NA NA A 233 mGLY~A 221 18.85 31.01 102.82 19.76 31.41 102.69 17.43 32.64 101.47 16.30 33.00 101.14 17.60 31.73 102.68-999.99-999.99-999.99 1 0 33.58-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 222 18.52 33.01 100.82 19.38 32.66 101.20 17.94 33.09 98.45 18.71 32.39 97.78 18.43 33.88 99.65 19.79 34.51 99.29 3 0 35.43-999 ?-999 ?-999 ? NA NA A 233 mASP.A 223 16.65 33.20 98.18 16.14 33.79 98.81 16.01 33.39 95.82 16.48 34.52 95.85 16.04 32.50 97.06 14.62 32.08 97.43 2 0 35.34-999 ?-999 ?-999 ? NA NA A 233 mVAL.A 224 15.47 32.85 94.74 15.16 31.91 94.88 13.86 33.78 93.21 13.08 32.83 93.21 15.35 33.57 93.48 15.97 32.76 92.32 3 0 37.02-999 ?-999 ?-999 ? NA NA A 233 mASP.A 225 13.48 35.04 92.99 14.22 35.71 93.01 11.78 35.99 91.40 10.63 35.98 90.95 12.08 35.36 92.75 11.56 36.28 93.85 2 0 35.09-999 ?-999 ?-999 ? NA NA A 233 mARG~A 226 12.80 36.52 90.74 13.69 36.45 91.20 13.86 37.24 88.62 14.94 36.90 89.09 12.59 37.16 89.45 12.00 38.55 89.68 2 0 37.79-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 227 13.73 37.72 87.39 12.80 38.00 87.15 16.18 38.41 87.01 17.23 37.79 86.85 14.86 37.83 86.47 14.44 38.58 85.21 2 0 41.49-999 ?-999 ?-999 ? NA NA A 233 mGLU~A 228 16.14 39.59 87.61 15.24 40.01 87.68 18.15 39.16 88.95 19.38 39.13 88.92 17.37 40.18 88.13 17.07 41.40 89.00 2 0 41.79-999 ?-999 ?-999 ? NA NA A 233 mASP~A 229 17.41 38.33 89.68 16.42 38.47 89.59 18.88 36.35 89.73 20.07 36.18 90.04 18.00 37.30 90.52 16.90 36.51 91.25 2 0 40.54-999 ?-999 ?-999 ? NA NA A 233 mLEU~A 230 18.31 35.74 88.70 17.35 36.00 88.56 20.40 35.27 87.40 21.29 34.46 87.17 19.01 34.79 87.86 18.15 34.45 86.63 3 0 43.37-999 ?-999 ?-999 ? NA NA A 233 mVAL~A 231 20.57 36.58 87.30 19.77 37.13 87.54 22.81 37.45 88.04 22.97 38.63 88.39 21.85 37.15 86.87 21.62 38.44 86.06 3 0 45.85-999 ?-999 ?-999 ? NA NA A 233