HEADER UNKNOWN FUNCTION 07-SEP-06 2IAB COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES AVERMITILIS; SOURCE 3 ORGANISM_TAXID: 33903; SOURCE 4 GENE: NP_828636.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 145 8 HET MSE B 1 8 HET MSE B 145 8 HET IPA B 155 4 HET IPA A 155 4 HET IPA B 156 4 HET IPA B 157 4 SITE 1 AC1 4 HOH A 253 ARG B 7 GLN B 11 ASP B 15 SITE 1 AC2 4 LEU A 116 THR A 117 THR A 118 HOH A 294 SITE 1 AC3 6 GLU A 107 PRO B 5 ALA B 6 ARG B 7 SITE 1 AC4 2 SER B 67 GLU B 68 mTHR.A 2 18.55 48.58 85.97 19.52 48.80 85.91 16.79 46.97 85.27 17.63 46.47 84.50 17.09 48.26 86.06 16.20 49.48 85.59 2 0 32.65-999 ?-999 ?-999 ? O2 IPA B 155 mPRO.A 4 15.64 45.34 82.29 16.42 44.78 82.59 14.13 45.01 80.36 13.83 43.87 80.79 15.38 45.71 80.90 16.61 45.18 80.14 3 0 35.52-999 ?-999 ?-999 ? O2 IPA B 155 mPRO.A 5 13.44 45.64 79.37 13.78 46.55 79.11 12.60 43.58 78.22 13.77 43.31 77.88 12.27 45.00 78.75 11.90 45.95 77.61 3 0 38.56-999 ?-999 ?-999 ? O2 IPA B 155 mALA.A 6 11.59 42.71 78.21 10.74 43.09 78.56 12.31 41.34 76.33 11.86 42.11 75.45 11.72 41.34 77.73 10.35 40.63 77.72 2 0 38.01-999 ?-999 ?-999 ? O2 IPA B 157 mARG.A 7 13.30 40.47 76.12 13.59 39.95 76.92 12.92 39.57 73.86 12.19 38.63 74.30 13.89 40.31 74.79 15.21 39.50 74.86 2 0 38.50-999 ?-999 ?-999 ? C3 IPA B 155 mTHR~A 8 12.92 40.00 72.58 13.38 40.88 72.45 12.95 37.85 71.25 14.09 37.58 71.66 12.31 39.23 71.47 12.38 39.97 70.10 2 0 40.19-999 ?-999 ?-999 ? O2 IPA B 157 mALA~A 9 12.21 36.99 70.56 11.32 37.37 70.28 13.94 35.56 69.39 14.85 34.81 69.71 12.65 35.62 70.23 11.52 34.85 69.51 2 0 38.55-999 ?-999 ?-999 ? O2 IPA B 157 mLYS~A 10 14.02 36.35 68.33 13.17 36.83 68.13 16.46 36.93 68.40 17.52 36.35 68.32 15.25 36.48 67.54 15.04 37.42 66.35 2 0 41.57-999 ?-999 ?-999 ? O2 IPA B 157 mGLN~A 11 16.24 37.95 69.22 15.32 38.33 69.13 17.70 37.40 71.15 18.90 37.19 71.37 17.25 38.47 70.15 16.69 39.66 70.95 2 0 39.60-999 ?-999 ?-999 ? C3 IPA B 155 mARG~A 12 16.71 36.76 71.77 15.79 37.07 71.52 17.73 34.57 72.13 18.56 33.94 72.79 16.95 35.71 72.74 15.65 35.14 73.37 2 0 37.06-999 ?-999 ?-999 ? C3 IPA B 155 mILE~A 13 17.43 34.24 70.88 16.74 34.80 70.43 19.58 33.46 70.08 20.46 32.65 70.41 18.10 33.12 70.28 17.42 32.64 69.00 3 0 36.98-999 ?-999 ?-999 ? C3 IPA A 155 mGLN~A 14 19.84 34.64 69.51 19.04 35.17 69.22 21.98 35.17 70.66 23.10 34.72 70.72 21.22 35.10 69.33 21.30 36.46 68.64 2 0 36.84-999 ?-999 ?-999 ? C3 IPA A 155 mASP~A 15 21.35 35.71 71.70 20.45 36.07 71.47 22.19 34.35 73.60 23.23 34.07 74.23 21.94 35.76 73.04 21.04 36.45 74.06 2 0 34.21-999 ?-999 ?-999 ? C3 IPA B 155 mTHR~A 16 21.24 33.47 73.37 20.45 33.83 72.89 22.55 31.38 73.12 23.36 30.72 73.76 21.38 32.08 73.82 20.06 31.30 73.64 2 0 32.95-999 ?-999 ?-999 ? C3 IPA A 155 mLEU~A 17 22.63 31.52 71.81 21.87 32.02 71.40 25.08 31.57 71.57 26.06 30.84 71.68 23.75 31.00 71.06 23.60 31.33 69.56 3 0 31.77-999 ?-999 ?-999 ? C3 IPA A 155 mASN~A 18 25.14 32.85 71.86 24.30 33.36 71.66 26.76 32.77 73.79 27.91 32.54 74.09 26.40 33.42 72.42 26.29 34.95 72.61 2 0 31.62-999 ?-999 ?-999 ? C2 IPA A 155 mARG~A 19 25.75 32.54 74.62 24.86 32.82 74.26 26.46 30.51 75.76 27.42 30.12 76.42 25.94 31.94 75.94 24.64 31.99 76.74 2 0 29.24-999 ?-999 ?-999 ? C3 IPA B 155 mLEU~A 20 25.87 29.77 74.81 25.14 30.23 74.31 27.73 28.34 74.08 28.45 27.41 74.46 26.28 28.39 74.56 25.33 27.67 73.60 3 0 27.08-999 ?-999 ?-999 ? C3 IPA A 155 mGLU~A 21 28.15 29.31 73.27 27.46 30.00 73.06 30.47 29.80 73.85 31.63 29.41 73.85 29.50 29.37 72.75 29.61 30.36 71.58 2 0 26.81-999 ?-999 ?-999 ? C2 IPA A 155 mLEU~A 22 29.98 30.59 74.80 29.00 30.79 74.74 31.09 30.20 77.06 32.21 30.01 77.47 30.86 31.12 75.84 30.30 32.45 76.32 3 0 26.38-999 ?-999 ?-999 ? C2 IPA A 155 mASP~A 23 30.04 29.68 77.66 29.17 29.85 77.19 30.89 27.61 78.68 30.88 27.04 77.60 30.16 28.95 78.90 28.79 28.76 79.55 2 0 24.13-999 ?-999 ?-999 ? C2 IPA A 155 mVAL.A 24 31.57 27.17 79.70 31.51 27.77 80.50 31.58 24.78 80.27 31.77 23.62 79.83 32.34 25.95 79.66 33.68 26.13 80.43 3 0 20.35-999 ?-999 ?-999 ? C2 IPA A 155 mASP^A 25 30.82 25.07 81.32 30.75 26.05 81.51 28.61 24.12 81.98 28.01 25.20 81.78 30.14 24.05 82.11 30.47 24.17 83.60 2 0 19.62-999 ?-999 ?-999 ? C3 IPA A 155 mALA^A 26 28.00 22.95 82.15 28.66 22.19 82.17 26.24 21.85 83.45 26.95 20.87 83.75 26.57 22.74 82.28 26.00 22.08 81.07 2 0 21.03-999 ?-999 ?-999 ? C3 IPA A 155 mTRP^A 27 25.11 22.15 84.06 24.71 23.03 83.80 23.82 20.13 84.21 22.95 20.38 83.39 24.51 21.24 85.02 23.50 21.96 85.93 3 0 21.58-999 ?-999 ?-999 ? C3 IPA A 155 mVAL^A 28 24.21 18.89 84.45 24.82 18.81 85.23 22.84 16.92 84.49 23.26 16.29 85.48 23.77 17.77 83.63 24.93 16.96 83.12 3 0 20.38-999 ?-999 ?-999 ? C3 IPA A 155 mSER^A 29 21.57 16.92 84.08 21.38 17.42 83.24 20.09 14.98 84.06 19.65 15.01 82.88 20.54 16.24 84.81 19.37 17.20 84.97 2 0 20.32-999 ?-999 ?-999 ? C1 IPA B 157 mTHR^A 30 20.15 13.87 84.78 20.43 14.05 85.72 18.99 11.77 85.26 18.75 12.24 86.39 19.83 12.53 84.25 21.12 11.68 83.85 2 0 19.06-999 ?-999 ?-999 ? C3 IPA B 157 mALA^A 31 18.53 10.59 84.83 18.80 10.34 83.90 18.03 8.27 85.37 18.33 7.92 84.23 17.70 9.73 85.65 16.24 10.00 85.37 2 0 16.13-999 ?-999 ?-999 ? C3 IPA B 157 mGLY.A 32 18.04 7.45 86.40 17.95 7.91 87.29 16.98 5.38 85.50 15.86 5.95 85.47 18.17 5.98 86.23-999.99-999.99-999.99 1 0 15.97-999 ?-999 ?-999 ? C3 IPA B 157 mALA.A 33 17.23 4.21 84.93 18.15 3.86 85.12 15.13 2.97 84.93 14.04 2.84 84.39 16.29 3.48 84.10 16.98 2.33 83.37 2 0 17.05-999 ?-999 ?-999 ? C3 IPA B 157 mASP.A 34 15.36 2.76 86.22 16.27 3.03 86.53 13.46 3.14 87.91 12.65 2.70 88.70 14.37 2.18 87.10 15.04 1.13 88.01 2 0 14.10-999 ?-999 ?-999 ? C3 IPA B 157 mGLY.A 35 13.54 4.45 87.72 14.37 4.76 87.25 12.68 5.93 89.56 13.26 5.31 90.45 12.45 5.32 88.20-999.99-999.99-999.99 1 0 11.35-999 ?-999 ?-999 ? C3 IPA B 157 mGLY.A 36 12.19 7.16 89.72 11.57 7.43 89.00 14.02 7.99 91.29 14.31 7.94 92.47 12.55 8.01 90.87-999.99-999.99-999.99 1 0 8.78-999 ?-999 ?-999 ? C3 IPA B 157 mALA.A 37 14.94 8.05 90.33 14.58 8.05 89.40 17.08 9.27 89.90 17.89 9.06 88.96 16.37 8.11 90.64 17.03 6.76 90.29 2 0 11.46-999 ?-999 ?-999 ? C3 IPA B 157 mPRO^A 38 16.88 10.51 90.39 16.26 10.57 91.18 19.05 11.70 90.02 19.52 11.23 91.04 17.54 11.65 89.76 16.83 12.86 90.42 3 0 13.48-999 ?-999 ?-999 ? C3 IPA B 157 mTYR^A 39 19.78 12.32 89.11 19.27 12.61 88.30 21.53 13.90 88.66 21.03 14.20 87.57 21.20 12.56 89.30 22.02 11.40 88.68 3 0 16.80-999 ?-999 ?-999 ? C3 IPA B 157 mLEU^A 40 22.36 14.69 89.35 22.68 14.30 90.21 24.23 16.22 89.21 24.69 16.01 90.35 22.77 15.99 88.90 21.90 17.04 89.59 3 0 19.12-999 ?-999 ?-999 ? C1 IPA B 157 mVAL^A 41 24.96 16.68 88.19 24.46 16.74 87.32 26.75 18.03 87.22 26.21 17.93 86.13 26.37 17.05 88.35 27.31 15.76 88.39 3 0 18.21-999 ?-999 ?-999 ? C3 IPA A 155 mPRO^A 42 27.63 19.00 87.49 27.86 19.15 88.45 29.25 19.06 85.55 30.12 18.43 86.11 28.18 19.77 86.34 28.75 21.04 86.97 3 0 17.89-999 ?-999 ?-999 ? C3 IPA A 155 mLEU^A 43 29.17 19.14 84.24 28.32 19.54 83.89 30.56 19.81 82.41 29.72 20.67 82.10 30.25 18.68 83.39 29.81 17.43 82.60 3 0 15.50-999 ?-999 ?-999 ? C3 IPA A 155 mSER^A 44 31.73 19.72 81.85 32.30 19.01 82.25 31.51 20.14 79.43 31.21 18.98 79.26 32.16 20.57 80.75 33.66 20.56 80.69 2 0 15.91-999 ?-999 ?-999 ? C3 IPA A 155 mTYR.A 45 31.32 21.08 78.50 31.62 22.00 78.74 31.36 21.55 76.12 32.00 22.57 76.33 30.72 20.77 77.24 29.21 21.00 77.28 3 0 18.01-999 ?-999 ?-999 ? C3 IPA A 155 mLEU^A 46 31.18 21.02 74.93 30.84 20.08 74.97 30.17 21.85 72.91 29.52 20.84 72.63 31.44 21.75 73.69 32.46 21.04 72.88 3 0 19.90-999 ?-999 ?-999 ? C3 IPA A 155 mTRP^A 47 29.82 23.08 72.54 30.38 23.80 72.95 29.26 23.80 70.25 30.09 24.70 70.18 28.72 23.35 71.62 27.82 24.45 72.20 3 0 23.52-999 ?-999 ?-999 ? C3 IPA A 155 mASP.A 48 28.75 23.18 69.19 28.06 22.49 69.40 28.20 24.28 66.95 28.38 24.36 65.72 29.21 23.52 67.83 29.68 22.24 67.11 2 0 25.60-999 ?-999 ?-999 ? C3 IPA A 155 mGLY.A 49 27.12 24.78 67.56 27.12 24.71 68.55 24.88 24.47 66.50 23.83 24.91 66.00 26.05 25.39 66.77-999.99-999.99-999.99 1 0 29.00-999 ?-999 ?-999 ? C3 IPA A 155 mGLU.A 50 25.05 23.18 66.78 25.91 22.96 67.23 23.81 21.15 67.55 22.68 20.85 67.90 24.05 22.18 66.44 24.50 21.50 65.13 2 0 28.67-999 ?-999 ?-999 ? C3 IPA A 155 mTHR.A 51 24.89 20.60 68.08 25.73 20.92 67.65 25.87 20.02 70.28 26.79 20.84 70.09 24.86 19.63 69.18 25.24 18.19 68.69 2 0 25.31-999 ?-999 ?-999 ? C3 IPA A 155 mPHE^A 52 25.65 19.44 71.44 24.78 18.95 71.48 27.30 18.15 72.61 26.79 17.09 72.23 26.54 19.48 72.57 25.81 19.57 73.91 3 0 22.19-999 ?-999 ?-999 ? C3 IPA A 155 mLEU^A 53 28.52 18.24 73.08 28.83 19.18 73.25 29.89 17.22 74.76 30.44 18.24 75.18 29.36 17.13 73.34 30.51 17.10 72.35 3 0 18.71-999 ?-999 ?-999 ? C3 IPA A 155 mVAL^A 54 29.68 16.15 75.51 29.16 15.44 75.03 31.00 14.73 76.95 30.90 13.91 76.06 30.18 16.03 76.90 29.03 15.99 77.95 3 0 15.74-999 ?-999 ?-999 ? C3 IPA A 155 mALA^A 55 31.83 14.57 77.96 31.92 15.34 78.58 32.51 12.93 79.60 32.73 13.78 80.46 32.53 13.32 78.11 33.94 13.48 77.60 2 0 12.18-999 ?-999 ?-999 ? C3 IPA A 155 mTHR^A 56 32.31 11.64 79.88 32.13 11.07 79.07 32.79 9.65 81.21 32.64 8.99 80.18 32.35 11.12 81.23 30.94 11.34 81.91 2 0 10.34-999 ?-999 ?-999 ? C3 IPA A 155 mPRO^A 57 33.38 9.13 82.33 33.62 9.73 83.09 32.37 6.95 82.01 31.27 7.29 82.45 33.63 7.72 82.34 34.14 7.46 83.77 3 0 8.51-999 ?-999 ?-999 ? C3 IPA A 155 mALA.A 58 32.50 5.93 81.17 33.43 5.81 80.82 30.62 4.61 82.08 29.38 4.46 82.09 31.34 5.10 80.83 31.80 3.88 79.99 2 0 11.59-999 ?-999 ?-999 ? C3 IPA A 155 mALA.A 59 31.41 4.34 83.13 32.37 4.57 82.99 30.33 4.73 85.39 29.83 4.30 86.42 30.89 3.74 84.36 31.96 2.88 84.99 2 0 11.99-999 ?-999 ?-999 ? C3 IPA A 155 mSER~A 60 30.43 6.03 85.13 30.86 6.24 84.25 28.41 7.02 86.08 27.82 6.54 85.13 29.95 7.06 86.08 30.41 8.45 85.68 2 0 12.18-999 ?-999 ?-999 ? C3 IPA A 155 mPRO~A 61 27.77 7.50 87.14 28.36 7.81 87.89 25.73 8.26 85.92 24.72 7.83 85.35 26.30 7.54 87.12 25.96 8.27 88.40 3 0 15.90-999 ?-999 ?-999 ? C3 IPA A 155 mTHR~A 62 26.37 9.36 85.52 27.15 9.62 86.10 26.13 9.29 83.11 25.18 9.17 82.31 25.96 10.11 84.34 26.70 11.47 84.22 2 0 16.03-999 ?-999 ?-999 ? C3 IPA A 155 mGLY~A 63 27.31 8.69 82.94 27.98 8.86 83.66 26.58 6.67 81.63 26.11 6.38 80.55 27.56 7.83 81.78-999.99-999.99-999.99 1 0 14.56-999 ?-999 ?-999 ? C3 IPA A 155 mARG~A 64 26.28 6.01 82.74 26.78 6.34 83.54 23.92 5.38 82.46 23.21 4.72 81.72 25.33 4.91 82.76 25.39 4.16 84.10 2 0 17.01-999 ?-999 ?-999 ? C3 IPA A 155 mASN~A 65 23.50 6.49 83.04 24.16 6.92 83.65 22.03 7.42 81.30 21.03 7.10 80.65 22.15 7.00 82.75 21.71 8.14 83.68 2 0 19.86-999 ?-999 ?-999 ? C3 IPA A 155 mLEU~A 66 23.06 8.08 80.77 23.82 8.27 81.38 22.97 7.26 78.40 22.18 7.26 77.46 23.04 8.47 79.39 24.20 9.41 79.04 3 0 19.47-999 ?-999 ?-999 ? C3 IPA A 155 mSER~A 67 23.78 6.26 78.67 24.37 6.41 79.46 22.54 4.31 77.91 22.08 3.79 76.87 23.83 5.05 77.87 24.91 4.09 78.38 2 0 19.46-999 ?-999 ?-999 ? C3 IPA A 155 mGLU~A 68 21.94 4.22 79.09 22.35 4.78 79.81 19.52 4.04 78.88 18.62 3.40 78.39 20.78 3.35 79.28 20.66 2.89 80.74 2 0 22.29-999 ?-999 ?-999 ? C3 IPA A 155 mTHR~A 69 19.44 5.36 79.05 20.29 5.80 79.32 18.19 7.01 77.63 17.17 7.34 77.09 18.16 6.07 78.83 17.71 6.86 80.13 2 0 22.07-999 ?-999 ?-999 ? C3 IPA B 157 mGLY~A 70 19.36 7.49 77.25 20.16 7.14 77.74 18.81 9.82 76.44 18.65 10.57 75.51 19.47 8.46 76.21-999.99-999.99-999.99 1 0 23.81-999 ?-999 ?-999 ? C3 IPA A 155 mARG^A 71 18.42 10.16 77.66 18.64 9.49 78.37 18.52 12.28 78.85 19.14 11.73 79.76 17.72 11.44 77.88 16.32 11.19 78.44 2 0 22.95-999 ?-999 ?-999 ? C3 IPA B 157 mVAL^A 72 18.48 13.60 78.65 17.83 13.88 77.95 18.66 15.89 79.45 18.01 16.30 78.49 19.32 14.53 79.42 20.77 14.59 78.89 3 0 23.08-999 ?-999 ?-999 ? C3 IPA B 157 mARG^A 73 18.86 16.59 80.56 19.22 16.07 81.33 19.85 18.77 81.04 20.67 18.30 81.85 18.56 18.01 80.65 17.45 18.30 81.66 2 0 22.84-999 ?-999 ?-999 ? O2 IPA B 157 mLEU^A 74 20.03 19.91 80.42 19.30 20.09 79.76 20.70 22.16 81.20 19.81 22.77 80.61 21.19 20.82 80.67 22.02 21.03 79.40 3 0 24.37-999 ?-999 ?-999 ? C3 IPA A 155 mGLY^A 75 21.29 22.59 82.32 21.89 21.89 82.72 22.39 24.71 82.72 23.45 24.32 83.22 21.10 23.92 82.92-999.99-999.99-999.99 1 0 25.35-999 ?-999 ?-999 ? C1 IPA B 157 mILE^A 76 22.30 25.78 81.94 21.36 25.99 81.65 23.19 28.02 81.86 22.09 28.56 81.69 23.46 26.57 81.55 23.79 26.43 80.05 3 0 25.46-999 ?-999 ?-999 ? C3 IPA B 155 mGLY.A 77 24.23 28.64 82.40 24.99 28.03 82.65 24.19 30.48 84.03 23.84 29.67 84.91 24.27 30.06 82.60-999.99-999.99-999.99 1 0 24.12-999 ?-999 ?-999 ? C3 IPA B 155 mPRO.A 78 24.52 31.76 84.28 24.70 32.33 83.47 23.23 32.64 86.06 22.21 32.44 85.33 24.60 32.29 85.59 25.44 33.58 85.39 3 0 21.80-999 ?-999 ?-999 ? C3 IPA B 155 mTHR.A 79 23.22 33.16 87.28 24.13 33.33 87.65 21.07 34.38 87.17 21.52 35.46 86.70 21.99 33.46 88.00 22.29 34.17 89.33 2 0 22.09-999 ?-999 ?-999 ? C3 IPA B 155 mARG.A 80 19.82 33.95 86.97 19.63 33.03 87.30 19.26 35.23 84.89 18.82 36.27 84.41 18.84 34.81 86.31 18.51 36.08 87.15 2 0 25.80-999 ?-999 ?-999 ? C3 IPA B 155 mASP.A 81 20.11 34.42 84.25 20.59 33.78 84.85 20.55 33.00 82.32 21.64 32.55 81.96 20.32 34.45 82.81 21.48 35.37 82.46 2 0 27.03-999 ?-999 ?-999 ? C3 IPA B 155 mLEU^A 82 19.48 32.23 82.39 18.62 32.74 82.53 19.13 30.33 80.91 18.29 31.00 80.22 19.56 30.79 82.26 18.69 30.10 83.33 3 0 27.38-999 ?-999 ?-999 ? C3 IPA B 155 mVAL^A 83 19.73 29.20 80.52 20.50 28.94 81.10 19.09 26.95 79.85 19.90 26.34 80.55 19.33 28.41 79.39 20.42 28.44 78.30 3 0 29.47-999 ?-999 ?-999 ? O2 IPA B 157 mLEU^A 84 17.91 26.44 79.51 17.34 27.06 78.98 17.25 24.29 78.60 16.43 24.65 77.76 17.50 25.11 79.86 16.24 25.21 80.73 3 0 26.34-999 ?-999 ?-999 ? O2 IPA B 157 mVAL^A 85 17.99 23.19 78.46 18.57 22.98 79.25 17.40 20.98 77.60 17.83 20.36 78.57 17.95 22.37 77.27 19.35 22.25 76.62 3 0 26.98-999 ?-999 ?-999 ? O2 IPA B 157 mGLU^A 86 16.45 20.50 76.79 16.07 21.17 76.16 16.60 18.44 75.58 16.39 18.93 74.44 16.01 19.11 76.82 14.47 19.06 76.81 2 0 25.15-999 ?-999 ?-999 ? O2 IPA B 157 mGLY^A 87 17.25 17.30 75.77 17.23 16.96 76.71 17.99 15.12 74.75 17.69 14.50 75.78 17.93 16.63 74.65-999.99-999.99-999.99 1 0 27.01-999 ?-999 ?-999 ? O2 IPA B 157 mTHR^A 88 18.41 14.51 73.65 18.57 15.13 72.88 20.11 12.90 73.34 20.75 13.74 72.68 18.61 13.09 73.57 17.80 12.46 72.39 2 0 26.02-999 ?-999 ?-999 ? C3 IPA A 155 mALA^A 89 20.67 11.84 73.91 20.02 11.21 74.33 22.50 10.27 73.33 21.87 9.24 73.63 22.10 11.61 73.92 22.58 11.72 75.38 2 0 22.54-999 ?-999 ?-999 ? C3 IPA A 155 mLEU^A 90 23.55 10.27 72.51 23.92 11.18 72.33 25.61 8.98 72.20 26.31 10.01 72.21 24.12 9.05 71.94 23.82 8.95 70.43 3 0 21.62-999 ?-999 ?-999 ? C3 IPA A 155 mPRO^A 91 26.12 7.76 72.46 25.48 7.00 72.37 28.49 7.63 71.62 28.14 7.14 70.57 27.54 7.64 72.83 27.57 6.26 73.51 3 0 18.35-999 ?-999 ?-999 ? C3 IPA A 155 mLEU^A 92 29.69 8.15 71.79 29.78 8.63 72.67 31.98 7.57 71.57 32.34 8.16 72.61 30.76 8.04 70.79 31.03 9.39 70.11 3 0 17.45-999 ?-999 ?-999 ? C3 IPA A 155 mGLU~A 93 32.59 6.49 71.12 32.10 6.00 70.39 34.95 7.10 71.25 34.91 7.66 70.17 33.86 6.08 71.64 34.28 4.74 71.04 2 0 15.12-999 ?-999 ?-999 ? C3 IPA A 155 mPRO~A 94 35.93 7.32 72.14 35.82 6.82 73.00 37.77 7.94 70.55 38.11 8.90 69.88 37.07 8.20 71.88 37.98 7.92 73.06 3 0 13.25-999 ?-999 ?-999 ? C3 IPA A 155 mALA~A 95 37.91 6.68 70.14 37.62 6.00 70.81 37.45 6.57 67.65 37.85 6.42 66.50 38.44 6.37 68.81 39.00 4.95 68.79 2 0 15.87-999 ?-999 ?-999 ? O2 IPA A 155 mGLY~A 96 36.19 6.89 67.91 36.00 7.02 68.88 34.64 8.44 66.72 33.50 8.64 66.28 35.20 7.04 66.85-999.99-999.99-999.99 1 0 18.67-999 ?-999 ?-999 ? C3 IPA A 155 mLEU~A 97 35.41 9.44 67.16 36.28 9.15 67.56 35.15 11.28 65.59 36.04 10.81 64.95 34.97 10.85 67.03 35.82 11.79 67.88 3 0 18.68-999 ?-999 ?-999 ? C3 IPA A 155 mPRO.A 98 34.30 12.17 65.10 33.50 12.39 65.66 35.98 13.46 63.77 36.43 13.92 64.83 34.62 12.74 63.76 33.52 13.80 63.55 3 0 22.12-999 ?-999 ?-999 ? C3 IPA A 155 mASP.A 99 36.58 13.59 62.61 36.10 13.15 61.85 37.78 15.68 63.12 36.83 16.45 62.94 37.84 14.31 62.46 38.21 14.45 60.97 2 0 22.68-999 ?-999 ?-999 ? O2 IPA A 155 mGLY~A 100 38.76 15.96 63.96 39.35 15.19 64.18 38.16 17.57 65.79 38.50 18.47 66.57 38.93 17.31 64.49-999.99-999.99-999.99 1 0 21.54-999 ?-999 ?-999 ? O2 IPA A 155 mVAL~A 101 37.15 16.76 66.08 37.03 15.99 65.45 36.99 16.83 68.59 36.76 17.62 69.53 36.31 17.02 67.22 35.01 16.17 67.14 3 0 19.79-999 ?-999 ?-999 ? C2 IPA A 155 mGLY~A 102 37.81 15.79 68.72 37.90 15.23 67.90 39.43 16.69 70.34 39.44 17.13 71.51 38.52 15.52 69.96-999.99-999.99-999.99 1 0 16.13-999 ?-999 ?-999 ? C2 IPA A 155 mASP~A 103 40.17 17.21 69.36 40.09 16.72 68.49 40.21 19.61 69.97 40.60 20.31 70.92 41.01 18.38 69.54 41.79 18.75 68.28 2 0 17.29-999 ?-999 ?-999 ? C2 IPA A 155 mTHR~A 104 39.10 19.87 69.31 38.89 19.23 68.57 37.74 20.85 71.08 37.74 21.84 71.85 38.26 21.00 69.65 37.12 21.20 68.64 2 0 19.23-999 ?-999 ?-999 ? C2 IPA A 155 mPHE~A 105 37.27 19.65 71.43 37.30 18.95 70.72 37.83 19.68 73.81 37.53 20.35 74.84 36.75 19.40 72.74 36.28 17.94 72.90 3 0 16.50-999 ?-999 ?-999 ? C2 IPA A 155 mALA~A 106 39.03 19.13 73.60 39.07 18.59 72.76 40.54 20.75 74.72 40.86 21.15 75.85 40.16 19.30 74.53 41.36 18.50 74.10 2 0 14.16-999 ?-999 ?-999 ? C2 IPA A 155 mGLU~A 107 40.50 21.54 73.64 40.24 21.08 72.79 39.76 23.74 74.45 40.09 24.67 75.15 40.82 22.97 73.70 40.93 23.62 72.31 2 0 -17.33-999 ?-999 ?-999 ? C2 IPA A 155s mLYS~A 108 38.48 23.40 74.27 38.31 22.66 73.62 37.42 23.75 76.50 37.12 24.65 77.32 37.44 24.07 74.99 36.07 23.75 74.37 2 0 18.27-999 ?-999 ?-999 ? C2 IPA A 155 mTHR~A 109 37.68 22.50 76.87 38.08 21.92 76.16 38.61 21.86 79.08 38.49 21.75 80.27 37.39 22.04 78.22 36.66 20.66 78.25 2 0 15.17-999 ?-999 ?-999 ? C2 IPA A 155 mGLY~A 110 39.78 21.70 78.48 39.77 21.80 77.48 41.29 20.00 79.52 42.24 19.72 80.21 40.97 21.42 79.24-999.99-999.99-999.99 1 0 13.24-999 ?-999 ?-999 ? C2 IPA A 155 mPHE.A 111 40.51 19.06 79.01 39.70 19.37 78.53 40.61 16.85 77.96 39.79 17.25 77.15 40.91 17.66 79.20 40.32 17.04 80.49 3 0 9.95-999 ?-999 ?-999 ? C2 IPA A 155 mASP~A 112 41.34 15.76 77.80 41.93 15.53 78.58 41.15 13.47 76.96 42.14 12.78 77.22 41.30 14.96 76.61 42.54 15.23 75.77 2 0 9.57-999 ?-999 ?-999 ? C2 IPA A 155 mPRO~A 113 39.89 12.98 76.98 39.20 13.69 76.82 40.31 10.54 76.39 40.57 9.44 76.89 39.54 11.56 77.20 38.04 11.52 76.81 3 0 8.02-999 ?-999 ?-999 ? C3 IPA A 155 mARG~A 114 40.70 10.91 75.17 40.38 11.81 74.89 42.85 9.67 74.98 43.35 8.59 74.74 41.50 10.05 74.32 41.76 10.71 72.95 2 0 9.63-999 ?-999 ?-999 ? O2 IPA A 155 mARG~A 115 43.38 10.54 75.83 42.81 11.35 75.96 44.57 9.81 77.94 45.55 9.85 78.66 44.67 10.34 76.49 45.42 11.69 76.53 2 0 7.19-999 ?-999 ?-999 ? O2 IPA A 155 mLEU~A 116 43.39 9.36 78.39 42.66 9.34 77.72 43.05 7.45 79.84 42.48 6.86 78.93 43.24 8.94 79.79 42.06 9.66 80.46 3 0 -3.80-999 ?-999 ?-999 ? O2 IPA A 155s mTHR.A 117 43.49 6.84 80.93 43.85 7.46 81.63 42.04 4.90 81.39 41.60 3.88 80.86 43.44 5.38 81.07 44.44 4.89 82.16 2 0 -4.01-999 ?-999 ?-999 ? O2 IPA A 155s mTHR.A 118 41.35 5.65 82.23 41.86 6.40 82.64 39.15 5.34 81.22 39.35 6.20 80.35 39.95 5.36 82.53 39.35 6.41 83.45 2 0 -4.05-999 ?-999 ?-999 ? C3 IPA A 155s mSER.A 119 38.26 4.38 81.09 38.22 3.75 81.87 36.27 5.34 79.88 35.33 5.30 80.68 37.43 4.27 79.90 36.94 2.83 79.79 2 0 7.51-999 ?-999 ?-999 ? C3 IPA A 155 mTYR^A 120 36.43 6.35 79.00 37.29 6.29 78.50 34.56 7.14 77.61 34.97 6.51 76.63 35.46 7.42 78.80 36.15 8.78 78.53 3 0 8.48-999 ?-999 ?-999 ? C3 IPA A 155 mLEU^A 121 33.33 7.63 77.71 33.03 7.82 78.64 32.26 9.38 76.34 32.13 10.12 77.31 32.50 7.86 76.54 31.16 7.15 76.70 3 0 12.15-999 ?-999 ?-999 ? C3 IPA A 155 mTYR^A 122 32.21 9.80 75.09 32.59 9.16 74.42 30.14 10.85 74.47 29.75 9.76 74.06 31.63 11.09 74.75 32.29 11.66 73.50 3 0 14.21-999 ?-999 ?-999 ? C3 IPA A 155 mPHE^A 123 29.31 11.81 74.81 29.70 12.54 75.37 27.63 13.02 73.61 27.91 14.13 74.07 27.94 11.78 74.41 27.01 11.69 75.61 3 0 17.37-999 ?-999 ?-999 ? C3 IPA A 155 mARG^A 124 27.03 12.82 72.45 26.91 11.85 72.23 25.12 14.09 71.85 24.32 13.14 71.79 26.58 13.89 71.58 26.82 13.53 70.13 2 0 20.57-999 ?-999 ?-999 ? C3 IPA A 155 mILE^A 125 24.77 15.31 72.26 25.52 15.97 72.22 22.78 16.52 71.69 23.29 17.64 71.37 23.41 15.63 72.72 23.43 16.30 74.11 3 0 22.91-999 ?-999 ?-999 ? C3 IPA A 155 mSER^A 126 21.67 16.02 71.18 21.44 15.12 71.55 19.73 17.43 70.91 18.91 16.80 71.53 20.86 16.70 70.20 20.31 15.68 69.21 2 0 26.59-999 ?-999 ?-999 ? C3 IPA A 155 mPRO^A 127 19.73 18.76 70.87 20.47 19.18 70.34 17.31 19.34 70.94 17.19 19.30 69.73 18.67 19.49 71.57 19.12 20.95 71.49 3 0 28.64-999 ?-999 ?-999 ? C3 IPA A 155 mARG^A 128 16.28 19.21 71.75 16.51 19.19 72.72 14.11 20.33 71.67 13.25 20.80 70.95 14.94 19.10 71.23 14.27 17.82 71.77 2 0 29.68-999 ?-999 ?-999 ? O2 IPA B 157 mARG^A 129 14.35 20.77 72.89 15.04 20.24 73.38 14.68 22.79 74.18 15.58 22.28 74.87 13.66 21.93 73.46 12.60 21.46 74.43 2 0 28.42-999 ?-999 ?-999 ? O2 IPA B 157 mVAL^A 130 14.53 24.09 74.03 13.80 24.31 73.38 14.45 26.20 75.27 13.56 26.76 74.57 15.34 25.09 74.71 16.36 25.75 73.78 3 0 29.37-999 ?-999 ?-999 ? O2 IPA B 157 mGLN^A 131 14.69 26.51 76.53 15.33 25.91 77.00 15.14 28.57 77.68 16.21 28.11 78.11 14.05 27.65 77.15 13.12 27.18 78.24 2 0 28.62-999 ?-999 ?-999 ? O2 IPA B 157 mALA^A 132 14.89 29.88 77.60 13.99 30.09 77.22 15.19 32.03 78.65 14.27 32.59 78.02 15.88 30.89 78.05 16.72 31.37 76.89 2 0 30.68-999 ?-999 ?-999 ? O2 IPA B 157 mTRP^A 133 15.55 32.38 79.86 16.18 31.76 80.32 15.84 34.24 81.51 16.68 33.59 82.13 15.00 33.61 80.41 13.58 33.36 80.93 3 0 30.97-999 ?-999 ?-999 ? O2 IPA B 157 mARG.A 134 15.56 35.51 81.74 14.83 35.86 81.15 15.30 36.58 83.91 15.14 35.73 84.76 16.25 36.33 82.74 16.77 37.63 82.09 2 0 30.34-999 ?-999 ?-999 ? C3 IPA B 155 mGLU~A 135 14.64 37.72 83.97 14.75 38.34 83.19 12.44 37.43 84.89 12.21 36.83 83.83 13.83 37.96 85.16 13.84 39.45 85.55 2 0 31.03-999 ?-999 ?-999 ? O2 IPA B 155 mALA~A 136 11.53 37.63 85.84 11.88 38.14 86.63 9.45 37.63 84.48 8.65 36.89 83.91 10.16 37.14 85.74 9.35 37.54 86.99 2 0 30.35-999 ?-999 ?-999 ? O2 IPA B 157 mASN~A 137 9.77 38.87 84.04 10.43 39.34 84.62 9.45 38.66 81.54 8.83 38.94 80.52 9.18 39.45 82.82 9.59 40.94 82.62 2 0 33.57-999 ?-999 ?-999 ? O2 IPA B 157 mGLU~A 138 10.41 37.73 81.59 10.86 37.66 82.48 10.25 35.47 80.55 10.52 34.65 79.68 10.75 36.90 80.43 12.27 36.88 80.23 2 0 32.73-999 ?-999 ?-999 ? O2 IPA B 157 mLEU~A 139 9.50 35.16 81.61 9.45 35.86 82.32 7.95 33.72 80.40 8.04 32.70 79.73 8.80 33.87 81.66 7.96 33.74 82.94 3 0 29.33-999 ?-999 ?-999 ? O2 IPA B 157 mSER.A 140 7.19 34.75 80.08 7.11 35.44 80.80 7.56 34.94 77.68 8.45 35.80 77.71 6.53 34.88 78.79 5.70 36.18 78.74 2 0 31.72-999 ?-999 ?-999 ? O2 IPA B 157 mGLY.A 141 7.45 34.02 76.72 6.70 33.37 76.87 9.64 33.24 75.80 10.60 33.35 75.01 8.34 34.00 75.57-999.99-999.99-999.99 1 0 33.18-999 ?-999 ?-999 ? O2 IPA B 157 mARG.A 142 9.68 32.46 76.88 8.82 32.39 77.38 11.22 30.56 76.36 12.37 30.22 76.25 10.90 31.76 77.26 10.86 31.34 78.72 2 0 30.67-999 ?-999 ?-999 ? O2 IPA B 157 mGLU^A 143 10.24 29.97 75.66 9.34 30.38 75.78 11.09 29.21 73.42 10.43 29.91 72.65 10.55 28.81 74.79 9.33 27.91 74.58 2 0 30.41-999 ?-999 ?-999 ? O2 IPA B 157 mLEU^A 144 12.29 28.72 73.09 12.64 28.01 73.71 13.21 28.11 70.87 13.50 28.44 69.72 13.02 29.18 71.93 14.40 29.70 72.33 3 0 33.27-999 ?-999 ?-999 ? O2 IPA B 157 mMETA 145 13.14 26.85 71.29 13.06 26.77 72.29 12.16 24.68 70.92 12.00 24.42 72.14 13.16 25.69 70.43 14.57 25.01 70.45 2 0 32.63-999 ?-999 ?-999 ? O2 IPA B 157 mARG^A 146 11.48 24.09 69.96 11.67 24.45 69.04 10.72 22.05 69.07 10.87 22.47 67.91 10.56 23.03 70.20 9.15 23.61 70.21 2 0 31.16-999 ?-999 ?-999 ? O2 IPA B 157 mASP.A 147 10.63 20.76 69.41 10.44 20.63 70.38 12.03 19.78 67.59 12.01 19.45 66.40 10.80 19.65 68.45 9.57 19.48 67.55 2 0 31.53-999 ?-999 ?-999 ? O2 IPA B 157 mGLY.A 148 13.11 20.28 68.19 12.97 20.65 69.11 14.61 21.44 66.61 15.66 21.53 66.00 14.38 20.29 67.54-999.99-999.99-999.99 1 0 33.28-999 ?-999 ?-999 ? O2 IPA B 157 mGLU^A 149 13.69 22.38 66.56 12.95 22.22 67.21 13.72 24.83 66.40 12.81 25.00 67.22 13.78 23.54 65.62 12.60 23.53 64.64 2 0 36.03-999 ?-999 ?-999 ? O2 IPA B 157 mTRP^A 150 14.65 25.75 66.15 15.39 25.44 65.55 13.27 27.75 66.23 12.87 27.57 65.07 14.57 27.08 66.72 15.77 27.93 66.31 3 0 36.75-999 ?-999 ?-999 ? O2 IPA B 157 mLEU.A 151 12.60 28.50 67.11 13.06 28.60 67.99 11.49 30.46 66.17 12.13 31.36 66.74 11.30 29.10 66.79 10.43 29.15 68.04 3 0 37.13-999 ?-999 ?-999 ? O2 IPA B 157 mVAL.A 152 10.97 30.57 64.95 10.52 29.73 64.64 9.61 32.22 63.96 8.73 31.40 63.62 11.04 31.79 64.16 11.78 31.50 62.84 3 0 40.73-999 ?-999 ?-999 ? O2 IPA B 157 mTHR.A 153 9.33 33.49 64.24 10.10 34.03 64.57 7.44 33.88 62.65 8.13 34.14 61.68 8.02 34.04 64.07 8.03 35.51 64.47 2 0 41.83-999 ?-999 ?-999 ? O2 IPA B 157 mASP.A 154 6.17 33.48 62.56 5.72 33.36 63.45 5.21 34.51 60.53 5.00 35.54 61.19 5.48 33.23 61.29 4.17 32.51 61.49 2 0 43.65-999 ?-999 ?-999 ? O2 IPA B 157 mMETB 1 45.88 36.22 91.43 46.54 36.94 91.19 45.39 33.72 91.44 45.83 33.48 90.31 44.91 35.15 91.78 43.57 35.41 91.08 2 0 14.13-999 ?-999 ?-999 ? C1 IPA B 156 mTHR.B 2 45.28 32.78 92.40 44.98 33.15 93.28 44.47 30.41 92.67 43.47 30.85 93.24 45.56 31.33 92.15 46.84 30.80 92.90 2 0 12.00-999 ?-999 ?-999 ? C1 IPA B 156 mTHR.B 3 44.71 29.11 92.51 45.54 28.92 91.99 44.08 27.81 94.54 45.18 27.39 94.94 43.82 28.08 93.04 43.95 26.81 92.21 2 0 9.66-999 ?-999 ?-999 ? C1 IPA B 156 mPRO.B 4 43.05 28.07 95.39 42.20 28.42 95.00 43.41 26.29 97.18 42.74 25.45 96.53 43.29 27.81 96.83 42.09 28.50 97.54 3 0 5.91-999 ?-999 ?-999 ? C1 IPA B 156 mPRO.B 5 44.20 25.96 98.23 44.64 26.72 98.71 43.00 23.95 98.97 42.05 24.68 99.33 44.37 24.57 98.62 45.29 24.64 99.87 3 0 -4.86-999 ?-999 ?-999 ? C3 IPA B 156s mALA.B 6 42.90 22.62 98.87 43.75 22.18 98.59 41.16 22.32 100.49 41.96 22.45 101.41 41.65 21.90 99.14 41.86 20.37 99.11 2 0 -5.04-999 ?-999 ?-999 ? C2 IPA B 156s mARG.B 7 39.85 22.52 100.63 39.29 22.26 99.84 39.23 22.05 102.97 38.86 20.89 102.70 39.34 23.10 101.86 38.00 23.79 101.65 2 0 3.26-999 ?-999 ?-999 ? C2 IPA B 156s mTHR~B 8 39.57 22.49 104.20 40.10 23.34 104.18 37.72 21.66 105.51 37.00 22.56 105.07 39.21 21.80 105.46 39.62 22.59 106.73 2 0 -3.77-999 ?-999 ?-999 ? O2 IPA B 156s mALA~B 9 37.23 20.55 106.05 37.90 19.89 106.40 35.14 21.58 106.78 34.11 22.03 106.32 35.79 20.36 106.09 35.40 19.04 106.75 2 0 7.08-999 ?-999 ?-999 ? O2 IPA B 156 mLYS~B 10 35.79 22.11 107.82 36.69 21.70 108.00 35.07 24.43 107.76 34.02 25.06 107.82 35.26 23.19 108.63 36.22 23.48 109.80 2 0 7.29-999 ?-999 ?-999 ? O2 IPA B 156 mGLN~B 11 36.07 24.75 106.96 36.85 24.12 106.96 35.03 25.80 104.99 34.31 26.78 104.69 36.01 25.95 106.14 37.42 26.43 105.72 2 0 4.35-999 ?-999 ?-999 ? O2 IPA B 155s mARG~B 12 34.95 24.59 104.41 35.62 23.93 104.75 32.56 24.31 103.89 31.66 24.70 103.14 33.97 24.24 103.38 34.14 22.81 102.87 2 0 5.94-999 ?-999 ?-999 ? C3 IPA B 155 mILE~B 13 32.34 23.84 105.11 33.14 23.46 105.57 30.60 25.38 105.86 29.46 25.74 105.50 31.01 23.91 105.68 30.89 23.09 106.99 3 0 8.43-999 ?-999 ?-999 ? O2 IPA B 155 mGLN~B 14 31.52 26.20 106.37 32.38 25.75 106.60 30.94 28.29 105.25 29.96 28.99 105.14 31.26 27.64 106.57 32.44 28.36 107.20 2 0 6.52-999 ?-999 ?-999 ? O2 IPA B 155 mASP~B 15 31.76 28.03 104.23 32.54 27.45 104.47 30.19 28.10 102.37 29.46 28.87 101.79 31.54 28.56 102.89 32.61 28.03 101.91 2 0 -5.66-999 ?-999 ?-999 ? O2 IPA B 155s mTHR~B 16 29.88 26.80 102.56 30.58 26.28 103.05 27.39 26.83 102.74 26.42 27.18 102.05 28.63 26.21 102.09 28.66 24.67 102.24 2 0 9.24-999 ?-999 ?-999 ? O2 IPA B 155 mLEU~B 17 27.43 26.99 104.06 28.24 26.61 104.51 26.18 29.14 104.32 25.06 29.61 104.17 26.35 27.67 104.77 26.56 27.56 106.28 3 0 10.80-999 ?-999 ?-999 ? O2 IPA B 155 mASN~B 18 27.28 29.87 104.12 28.14 29.43 104.38 26.49 31.23 102.19 25.61 32.08 101.93 27.17 31.21 103.55 28.54 31.92 103.51 2 0 9.91-999 ?-999 ?-999 ? O2 IPA B 155 mARG~B 19 26.87 30.29 101.32 27.58 29.67 101.64 24.78 29.99 100.14 23.99 30.61 99.42 26.29 30.21 100.00 26.95 29.05 99.23 2 0 11.44-999 ?-999 ?-999 ? O2 IPA B 155 mLEU~B 20 24.39 29.06 100.99 25.11 28.66 101.54 22.17 29.88 101.56 21.05 30.08 101.14 22.98 28.68 101.06 22.77 27.46 101.96 3 0 14.34-999 ?-999 ?-999 ? O2 IPA B 155 mGLU~B 21 22.78 30.68 102.43 23.71 30.41 102.66 22.01 32.98 101.97 21.10 33.80 102.03 22.12 31.87 102.99 22.87 32.34 104.25 2 0 15.03-999 ?-999 ?-999 ? O2 IPA B 155 mLEU~B 22 22.93 33.01 101.00 23.52 32.21 100.97 22.22 33.95 98.82 21.62 34.87 98.33 23.01 34.15 100.07 24.47 34.40 99.62 3 0 15.18-999 ?-999 ?-999 ? O2 IPA B 155 mASP~B 23 22.35 32.77 98.23 22.92 32.13 98.74 20.20 32.30 97.17 19.73 32.01 98.26 21.70 32.46 96.96 22.29 31.19 96.35 2 0 17.07-999 ?-999 ?-999 ? O2 IPA B 155 mVAL.B 24 19.46 32.58 96.11 20.01 32.78 95.29 17.49 31.42 95.27 16.42 30.92 95.53 18.00 32.60 96.11 17.50 33.95 95.55 3 0 20.77-999 ?-999 ?-999 ? O2 IPA B 155 mASP^B 25 18.24 31.02 94.24 19.13 31.48 94.18 18.64 28.72 93.29 19.85 28.76 93.56 17.78 29.98 93.30 17.76 30.51 91.84 2 0 22.02-999 ?-999 ?-999 ? O2 IPA B 155 mALA^B 26 18.00 27.60 92.96 17.01 27.72 92.84 18.20 25.60 91.56 17.00 25.70 91.17 18.69 26.32 92.81 18.46 25.44 94.02 2 0 20.65-999 ?-999 ?-999 ? C1 IPA B 157 mTRP^B 27 19.13 24.84 90.95 20.07 24.98 91.23 18.07 22.70 90.66 18.65 22.12 91.57 18.72 23.89 89.93 19.89 23.45 89.07 3 0 20.01-999 ?-999 ?-999 ? C1 IPA B 157 mVAL^B 28 16.85 22.36 90.26 16.52 22.90 89.48 15.91 20.13 89.98 15.20 20.21 88.96 16.08 21.31 90.92 14.73 21.83 91.40 3 0 16.38-999 ?-999 ?-999 ? C1 IPA B 157 mSER^B 29 16.61 19.05 90.30 17.10 19.09 91.17 15.82 16.76 90.08 16.05 16.39 91.23 16.65 17.91 89.45 18.11 17.46 89.26 2 0 15.47-999 ?-999 ?-999 ? C1 IPA B 157 mTHR^B 30 14.88 16.24 89.30 14.85 16.65 88.39 13.86 14.15 88.64 14.44 14.31 87.54 13.96 15.16 89.71 12.54 15.72 90.03 2 0 12.56-999 ?-999 ?-999 ? O2 IPA B 157 mALA^B 31 13.15 13.06 88.91 12.77 13.02 89.83 11.55 11.50 88.01 11.01 11.33 89.11 12.95 12.03 87.92 13.94 10.87 88.14 2 0 12.30-999 ?-999 ?-999 ? C3 IPA B 157 mGLY.B 32 10.97 11.21 86.85 11.48 11.52 86.05 9.69 9.14 87.55 10.69 8.39 87.52 9.67 10.48 86.81-999.99-999.99-999.99 1 0 11.72-999 ?-999 ?-999 ? O2 IPA B 157 mALA.B 33 8.58 8.81 88.21 7.85 9.49 88.17 8.65 6.32 88.01 9.05 5.28 88.50 8.48 7.53 88.92 7.16 7.43 89.68 2 0 9.37-999 ?-999 ?-999 ? C3 IPA B 157 mASP.B 34 8.40 6.45 86.72 8.19 7.38 86.42 9.75 5.04 85.06 9.85 4.06 84.32 8.45 5.29 85.83 7.26 5.34 84.86 2 0 12.70-999 ?-999 ?-999 ? C3 IPA B 157 mGLY.B 35 10.75 5.88 85.24 10.51 6.76 85.64 12.54 6.17 83.57 11.72 6.48 82.73 12.10 5.50 84.84-999.99-999.99-999.99 1 0 14.27-999 ?-999 ?-999 ? C3 IPA B 157 mGLY.B 36 13.84 6.40 83.48 14.36 5.98 84.22 13.78 8.45 82.02 13.69 8.76 80.84 14.45 7.16 82.40-999.99-999.99-999.99 1 0 17.20-999 ?-999 ?-999 ? C3 IPA B 157 mALA.B 37 13.31 9.22 83.01 13.50 8.88 83.93 13.08 11.64 83.58 12.44 12.05 84.54 12.57 10.46 82.74 11.02 10.22 82.96 2 0 16.46-999 ?-999 ?-999 ? C3 IPA B 157 mPRO^B 38 14.27 12.18 83.23 14.71 11.78 82.43 14.04 14.55 83.82 13.47 14.81 82.71 14.83 13.28 84.01 16.25 13.44 83.44 3 0 16.79-999 ?-999 ?-999 ? O2 IPA B 157 mTYR^B 39 14.05 15.37 84.85 14.48 14.98 85.66 14.36 17.69 85.54 14.97 17.31 86.55 13.48 16.73 84.78 12.03 16.73 85.30 3 0 16.63-999 ?-999 ?-999 ? O2 IPA B 157 mLEU^B 40 14.47 18.91 85.04 13.90 19.06 84.23 14.67 21.32 85.44 14.24 21.69 84.33 15.33 19.93 85.60 16.67 19.95 84.89 3 0 18.47-999 ?-999 ?-999 ? O2 IPA B 157 mVAL^B 41 14.58 22.07 86.53 14.92 21.61 87.34 14.73 24.25 87.58 15.13 23.69 88.59 14.04 23.46 86.51 12.46 23.57 86.71 3 0 19.56-999 ?-999 ?-999 ? O2 IPA B 157 mPRO^B 42 14.86 25.58 87.39 14.60 25.92 86.49 14.14 26.78 89.39 13.07 27.02 88.85 15.35 26.41 88.49 15.92 27.64 87.77 3 0 21.15-999 ?-999 ?-999 ? C1 IPA B 157 mLEU^B 43 14.29 26.69 90.70 15.16 26.26 90.95 14.00 28.07 92.72 15.16 27.83 93.08 13.30 27.18 91.69 12.64 26.01 92.43 3 0 19.68-999 ?-999 ?-999 ? C1 IPA B 157 mSER^B 44 13.26 29.04 93.24 12.37 29.14 92.79 13.48 29.09 95.60 12.57 28.26 95.67 13.71 29.88 94.36 12.96 31.20 94.42 2 0 21.37-999 ?-999 ?-999 ? C1 IPA B 157 mTYR.B 45 14.34 29.29 96.58 15.04 29.99 96.42 14.35 29.43 98.99 14.91 30.56 98.89 14.24 28.52 97.80 15.28 27.42 97.87 3 0 19.66-999 ?-999 ?-999 ? C1 IPA B 157 mLEU^B 46 13.79 28.94 100.08 13.17 28.18 99.89 14.84 28.43 102.22 14.38 27.33 102.38 14.06 29.47 101.43 12.77 29.82 102.15 3 0 20.51-999 ?-999 ?-999 ? C1 IPA B 157 mTRP^B 47 16.03 28.79 102.69 16.33 29.69 102.40 16.77 28.51 104.96 16.98 29.71 105.18 16.83 27.94 103.55 18.28 27.86 103.02 3 0 20.21-999 ?-999 ?-999 ? O2 IPA B 155 mASP.B 48 16.42 27.66 105.92 16.24 26.73 105.59 17.46 27.64 108.24 17.40 27.85 109.44 16.33 28.08 107.32 14.95 27.71 107.91 2 0 20.93-999 ?-999 ?-999 ? O2 IPA B 155 mGLY.B 49 18.52 27.05 107.71 18.52 27.00 106.71 19.49 25.04 108.69 20.45 24.41 109.10 19.58 26.54 108.54-999.99-999.99-999.99 1 0 18.19-999 ?-999 ?-999 ? O2 IPA B 155 mGLU.B 50 18.33 24.44 108.37 17.55 25.04 108.23 17.53 22.33 107.15 17.91 21.25 106.74 18.31 22.98 108.26 18.04 22.27 109.56 2 0 18.68-999 ?-999 ?-999 ? C1 IPA B 157 mTHR.B 51 16.49 22.97 106.62 16.22 23.81 107.10 15.56 23.51 104.41 15.57 24.68 104.75 15.83 22.42 105.42 14.53 21.73 105.77 2 0 15.79-999 ?-999 ?-999 ? C1 IPA B 157 mPHE^B 52 15.37 23.12 103.15 15.57 22.15 102.99 13.40 23.96 101.96 12.78 22.91 102.18 14.93 24.01 102.11 15.53 23.64 100.77 3 0 15.84-999 ?-999 ?-999 ? C1 IPA B 157 mLEU^B 53 12.82 25.10 101.60 13.45 25.88 101.61 11.36 25.79 99.79 12.01 26.79 99.45 11.41 25.22 101.22 10.62 26.08 102.21 3 0 15.73-999 ?-999 ?-999 ? C1 IPA B 157 mVAL^B 54 10.65 25.08 98.93 10.30 24.23 99.32 8.90 25.41 97.31 8.16 24.92 98.19 10.40 25.52 97.54 11.19 24.71 96.49 3 0 15.90-999 ?-999 ?-999 ? C1 IPA B 157 mALA^B 55 8.44 25.89 96.15 9.16 26.30 95.58 6.89 25.67 94.26 7.63 26.34 93.53 6.99 25.81 95.76 6.24 27.06 96.22 2 0 16.33-999 ?-999 ?-999 ? O2 IPA B 157 mTHR^B 56 5.99 24.82 93.79 5.47 24.33 94.49 4.33 24.18 92.13 3.70 23.68 93.07 5.79 24.64 92.35 6.86 23.67 91.79 2 0 16.03-999 ?-999 ?-999 ? O2 IPA B 157 mPRO^B 57 3.77 24.36 90.91 4.30 24.86 90.23 2.37 22.30 90.97 3.29 21.58 90.59 2.44 23.82 90.71 2.14 24.16 89.24 3 0 16.40-999 ?-999 ?-999 ? O2 IPA B 157 mALA.B 58 1.32 21.84 91.66 0.65 22.55 91.91 1.21 19.52 90.80 1.71 18.41 90.87 1.17 20.43 92.02 -0.14 20.21 92.79 2 0 13.36-999 ?-999 ?-999 ? O2 IPA B 157 mALA.B 59 0.68 20.00 89.69 0.35 20.94 89.77 1.80 19.38 87.53 1.84 18.72 86.49 0.60 19.22 88.47 -0.71 19.54 87.73 2 0 14.67-999 ?-999 ?-999 ? O2 IPA B 157 mSER~B 60 2.78 20.21 87.88 2.61 20.72 88.72 4.78 19.03 87.14 4.62 18.27 88.11 4.01 20.35 87.07 4.87 21.51 87.58 2 0 15.47-999 ?-999 ?-999 ? O2 IPA B 157 mPRO~B 61 5.59 18.73 86.10 5.56 19.34 85.31 7.22 17.48 87.52 7.25 16.42 88.14 6.44 17.56 86.21 7.37 17.70 84.98 3 0 14.20-999 ?-999 ?-999 ? O2 IPA B 157 mTHR~B 62 7.80 18.62 87.94 7.67 19.40 87.33 7.69 18.40 90.42 8.10 17.64 91.28 8.54 18.69 89.17 9.27 20.08 89.32 2 0 12.84-999 ?-999 ?-999 ? O2 IPA B 157 mGLY~B 63 6.53 19.06 90.51 6.41 19.74 89.79 5.18 17.35 91.66 5.26 16.76 92.74 5.54 18.81 91.56-999.99-999.99-999.99 1 0 11.22-999 ?-999 ?-999 ? O2 IPA B 157 mARG~B 64 4.83 16.77 90.52 4.79 17.40 89.74 5.66 14.44 90.82 5.43 13.50 91.56 4.51 15.36 90.40 4.11 15.00 88.97 2 0 9.67-999 ?-999 ?-999 ? O2 IPA B 157 mASN~B 65 6.87 14.71 90.34 6.91 15.49 89.72 8.36 14.04 92.22 8.71 13.04 92.85 8.03 13.90 90.72 9.28 14.24 89.89 2 0 8.61-999 ?-999 ?-999 ? O2 IPA B 157 mLEU~B 66 8.22 15.24 92.79 7.93 15.97 92.17 7.42 14.73 95.04 7.75 14.07 96.02 8.50 15.44 94.22 8.58 16.90 94.59 3 0 7.26-999 ?-999 ?-999 ? O2 IPA B 157 mSER~B 67 6.16 14.88 94.61 6.07 15.50 93.83 5.14 12.68 95.13 4.95 11.99 96.11 5.02 14.20 95.24 3.69 14.69 94.63 2 0 -5.48-999 ?-999 ?-999 ? O2 IPA B 157s mGLU~B 68 5.49 12.16 93.95 5.82 12.81 93.27 6.61 9.91 94.13 6.48 8.73 94.49 5.39 10.72 93.73 5.01 10.44 92.28 2 0 -4.51-999 ?-999 ?-999 ? O2 IPA B 157s mTHR~B 69 7.78 10.55 94.09 7.69 11.51 93.83 9.71 10.46 95.69 10.48 9.78 96.36 9.06 9.90 94.40 10.08 10.05 93.20 2 0 4.55-999 ?-999 ?-999 ? O2 IPA B 157 mGLY~B 70 9.43 11.71 96.04 8.74 12.16 95.48 11.65 12.52 97.08 12.27 12.88 98.07 10.14 12.32 97.17-999.99-999.99-999.99 1 0 3.97-999 ?-999 ?-999 ? C1 IPA B 157 mARG^B 71 12.25 12.29 95.91 11.60 12.07 95.19 14.07 13.62 94.85 13.39 13.98 93.88 13.71 12.36 95.69 14.20 11.06 95.01 2 0 7.23-999 ?-999 ?-999 ? C1 IPA B 157 mVAL^B 72 15.13 14.32 95.26 15.61 13.91 96.04 17.00 15.80 94.77 17.57 15.42 95.80 15.51 15.58 94.58 14.69 16.80 95.10 3 0 10.57-999 ?-999 ?-999 ? C1 IPA B 157 mARG^B 73 17.61 16.37 93.74 17.05 16.41 92.91 18.83 18.40 93.54 18.12 18.88 92.61 18.93 16.89 93.78 19.84 16.26 92.71 2 0 14.11-999 ?-999 ?-999 ? C1 IPA B 157 mLEU^B 74 19.56 19.14 94.35 20.00 18.60 95.07 21.15 20.99 93.82 22.13 20.55 94.47 19.70 20.62 94.18 19.31 21.36 95.44 3 0 16.66-999 ?-999 ?-999 ? C1 IPA B 157 mGLY^B 75 21.27 21.82 92.78 20.40 22.00 92.32 22.57 23.87 92.64 21.76 24.59 92.08 22.57 22.38 92.36-999.99-999.99-999.99 1 0 19.37-999 ?-999 ?-999 ? C3 IPA B 155 mILE^B 76 23.45 24.31 93.53 24.09 23.61 93.86 24.88 26.25 93.80 25.89 25.56 94.07 23.47 25.70 93.99 23.04 25.77 95.50 3 0 17.01-999 ?-999 ?-999 ? C3 IPA B 155 mGLY.B 77 24.96 27.51 93.36 24.08 27.94 93.16 26.82 28.12 91.82 26.25 27.51 90.93 26.22 28.18 93.21-999.99-999.99-999.99 1 0 14.93-999 ?-999 ?-999 ? C3 IPA B 155 mPRO.B 78 27.95 28.77 91.63 28.21 29.35 92.40 29.17 27.19 90.21 29.41 26.46 91.18 28.72 28.63 90.39 29.95 29.51 90.63 3 0 15.15-999 ?-999 ?-999 ? C3 IPA B 155 mTHR.B 79 29.34 26.78 88.96 29.19 27.48 88.27 31.16 25.10 89.15 31.50 23.93 89.27 29.73 25.40 88.67 29.63 25.11 87.16 2 0 16.28-999 ?-999 ?-999 ? C3 IPA B 155 mARG.B 80 32.00 26.13 89.37 31.61 27.02 89.15 33.44 26.31 91.37 34.52 26.51 91.91 33.36 25.93 89.90 34.41 26.76 89.11 2 0 13.52-999 ?-999 ?-999 ? C3 IPA B 155 mASP.B 81 32.28 26.50 91.99 31.47 26.49 91.40 30.83 26.29 93.88 30.03 27.09 94.33 32.23 26.71 93.41 32.49 28.16 93.75 2 0 10.79-999 ?-999 ?-999 ? C3 IPA B 155 mLEU^B 82 30.57 25.02 93.76 31.39 24.45 93.68 28.90 23.83 95.06 29.81 23.38 95.84 29.23 24.49 93.73 29.15 23.48 92.58 3 0 12.93-999 ?-999 ?-999 ? C3 IPA B 155 mVAL^B 83 27.60 23.73 95.29 27.05 24.21 94.60 25.94 22.08 95.75 25.12 22.54 94.96 26.99 23.01 96.40 26.34 23.93 97.39 3 0 13.66-999 ?-999 ?-999 ? C3 IPA B 155 mLEU^B 84 26.05 20.78 96.02 26.81 20.57 96.63 24.52 19.08 96.65 25.27 18.58 97.54 25.13 19.77 95.48 25.96 18.81 94.66 3 0 16.99-999 ?-999 ?-999 ? C3 IPA B 155 mVAL^B 85 23.20 19.08 96.69 22.77 19.54 95.91 21.55 17.36 97.25 20.78 17.50 96.29 22.42 18.50 97.75 21.50 19.53 98.39 3 0 16.76-999 ?-999 ?-999 ? C1 IPA B 157 mGLU^B 86 21.67 16.22 97.92 22.45 16.19 98.55 19.74 15.16 98.90 20.12 15.14 100.09 20.72 15.13 97.74 21.46 13.79 97.68 2 0 13.75-999 ?-999 ?-999 ? C1 IPA B 157 mGLY^B 87 18.47 15.28 98.56 18.29 15.23 97.58 16.14 14.68 99.37 15.88 14.09 98.31 17.43 15.45 99.57-999.99-999.99-999.99 1 0 10.82-999 ?-999 ?-999 ? C1 IPA B 157 mTHR^B 88 15.33 14.68 100.42 15.69 15.16 101.22 12.97 15.09 100.60 13.11 15.98 101.45 14.03 14.02 100.40 13.91 12.91 101.44 2 0 7.22-999 ?-999 ?-999 ? C1 IPA B 157 mALA^B 89 11.91 15.01 99.81 11.86 14.16 99.28 9.57 15.60 100.30 9.07 14.50 99.99 10.92 16.06 99.73 10.74 16.48 98.30 2 0 6.74-999 ?-999 ?-999 ? C1 IPA B 157 mLEU^B 90 8.97 16.47 101.10 9.53 17.26 101.33 6.70 17.43 101.19 7.14 18.58 101.24 7.58 16.26 101.57 7.58 15.99 103.06 3 0 6.66-999 ?-999 ?-999 ? C1 IPA B 157 mPRO^B 91 5.47 17.15 100.71 5.24 16.17 100.71 3.85 18.87 101.36 3.52 18.21 102.34 4.55 18.17 100.23 3.53 17.36 99.43 3 0 8.97-999 ?-999 ?-999 ? O2 IPA B 157 mLEU^B 92 3.64 20.18 101.22 4.09 20.57 100.41 1.79 21.82 101.42 2.11 22.64 100.52 2.83 20.98 102.17 3.70 21.89 103.03 3 0 12.53-999 ?-999 ?-999 ? C1 IPA B 157 mGLU~B 93 0.54 21.61 101.79 0.43 20.84 102.42 -0.41 23.91 101.72 -0.10 24.22 102.88 -0.57 22.44 101.32 -1.89 21.90 101.85 2 0 14.89-999 ?-999 ?-999 ? O2 IPA B 157 mPRO~B 94 -0.61 24.84 100.75 -0.83 24.50 99.84 -1.41 26.66 102.24 -1.01 27.44 103.09 -0.48 26.25 101.12 -0.79 26.98 99.80 3 0 18.19-999 ?-999 ?-999 ? O2 IPA B 157 mALA~B 95 -2.62 26.08 102.25 -2.75 25.39 101.55 -3.28 26.02 104.64 -3.87 26.52 105.58 -3.64 26.43 103.21 -4.95 25.80 102.81 2 0 20.18-999 ?-999 ?-999 ? O2 IPA B 157 mGLY~B 96 -2.32 25.10 104.79 -1.93 24.77 103.93 -0.57 25.15 106.58 -0.17 24.96 107.73 -1.91 24.62 106.12-999.99-999.99-999.99 1 0 18.90-999 ?-999 ?-999 ? O2 IPA B 157 mLEU~B 97 0.14 25.83 105.68 -0.33 25.97 104.81 1.40 27.33 107.13 0.51 28.20 107.11 1.48 26.31 105.98 2.09 26.93 104.72 3 0 18.80-999 ?-999 ?-999 ? C1 IPA B 157 mPRO~B 98 2.28 27.20 108.16 2.84 26.38 108.17 2.44 29.67 108.58 3.13 29.86 107.58 2.35 28.25 109.18 3.61 27.89 109.97 3 0 21.48-999 ?-999 ?-999 ? C1 IPA B 157 mASP~B 99 1.76 30.64 109.19 1.32 30.36 110.05 3.07 32.63 108.42 3.37 33.19 107.34 1.69 32.00 108.62 0.83 32.93 109.49 2 0 24.70-999 ?-999 ?-999 ? C1 IPA B 157 mGLY~B 100 3.88 32.55 109.48 3.52 32.03 110.25 6.14 32.58 108.46 6.90 33.30 107.83 5.20 33.18 109.49-999.99-999.99-999.99 1 0 25.44-999 ?-999 ?-999 ? C1 IPA B 157 mVAL~B 101 6.10 31.25 108.32 5.50 30.79 108.97 6.49 30.97 105.88 7.35 31.29 105.05 6.90 30.55 107.29 6.80 29.01 107.44 3 0 22.05-999 ?-999 ?-999 ? C1 IPA B 157 mGLY~B 102 5.20 30.94 105.58 4.64 30.52 106.29 5.13 32.90 104.03 5.53 33.22 102.88 4.67 31.47 104.32-999.99-999.99-999.99 1 0 22.33-999 ?-999 ?-999 ? C1 IPA B 157 mASP~B 103 5.11 33.75 105.06 4.83 33.32 105.92 6.93 35.29 104.63 7.34 36.06 103.75 5.46 35.18 104.93 5.14 36.00 106.22 2 0 25.95-999 ?-999 ?-999 ? C1 IPA B 157 mTHR~B 104 7.73 34.52 105.37 7.26 33.97 106.06 9.54 33.99 103.74 10.42 34.54 103.05 9.17 34.51 105.14 9.89 33.65 106.18 2 0 25.22-999 ?-999 ?-999 ? C1 IPA B 157 mPHE~B 105 8.88 32.91 103.32 8.26 32.50 103.98 8.87 33.56 100.93 9.70 33.80 100.07 9.10 32.42 101.96 8.18 31.25 101.64 3 0 22.64-999 ?-999 ?-999 ? C1 IPA B 157 mALA~B 106 7.73 34.23 101.05 7.18 33.92 101.83 8.25 36.55 100.17 8.49 37.16 99.13 7.33 35.31 100.14 5.89 35.72 100.39 2 0 25.41-999 ?-999 ?-999 ? C1 IPA B 157 mGLU~B 107 8.77 36.90 101.35 8.40 36.38 102.12 11.11 37.51 100.82 11.75 38.31 100.15 9.81 37.93 101.48 10.08 38.29 102.96 2 0 28.12-999 ?-999 ?-999 ? C1 IPA B 157 mLYS~B 108 11.51 36.25 100.99 10.87 35.66 101.50 12.72 35.69 98.92 13.67 36.04 98.23 12.78 35.79 100.45 13.19 34.45 101.07 2 0 25.20-999 ?-999 ?-999 ? O2 IPA B 155 mTHR~B 109 11.60 35.19 98.40 10.83 35.12 99.03 10.77 35.71 96.10 10.86 35.62 94.88 11.56 34.78 96.98 10.95 33.38 96.77 2 0 25.24-999 ?-999 ?-999 ? C1 IPA B 157 mGLY~B 110 9.94 36.56 96.67 9.91 36.52 97.67 7.84 36.91 95.33 7.11 37.63 94.64 9.15 37.47 95.86-999.99-999.99-999.99 1 0 27.82-999 ?-999 ?-999 ? C1 IPA B 157 mPHE.B 111 7.50 35.67 95.64 8.23 35.11 96.04 5.50 34.44 96.50 6.18 33.97 97.39 6.12 35.22 95.37 5.98 34.45 94.05 3 0 25.70-999 ?-999 ?-999 ? O2 IPA B 157 mASP~B 112 4.18 34.34 96.45 3.76 34.70 95.61 2.40 32.78 96.93 1.33 33.19 96.47 3.40 33.76 97.51 2.69 34.86 98.29 2 0 24.29-999 ?-999 ?-999 ? O2 IPA B 157 mPRO~B 113 2.74 31.47 96.94 3.68 31.31 97.22 0.39 30.45 97.17 -0.57 30.04 96.52 1.80 30.40 96.55 2.53 29.15 97.01 3 0 21.28-999 ?-999 ?-999 ? O2 IPA B 157 mARG~B 114 0.24 30.93 98.41 1.09 31.24 98.84 -2.07 31.86 98.26 -3.29 31.65 98.34 -1.09 30.98 99.04 -1.09 31.52 100.47 2 0 22.60-999 ?-999 ?-999 ? O2 IPA B 157 mARG~B 115 -1.56 32.87 97.56 -0.56 32.90 97.54 -2.68 33.46 95.44 -3.59 33.99 94.81 -2.42 33.84 96.89 -1.81 35.25 97.00 2 0 25.74-999 ?-999 ?-999 ? O2 IPA B 157 mLEU~B 116 -1.90 32.53 94.91 -1.22 32.15 95.53 -3.26 31.15 93.36 -3.50 30.30 94.22 -2.08 32.12 93.51 -0.80 31.48 92.96 3 0 24.39-999 ?-999 ?-999 ? O2 IPA B 157 mTHR.B 117 -3.99 31.30 92.26 -3.64 32.00 91.64 -4.83 29.11 91.45 -5.49 28.12 91.81 -5.20 30.50 92.00 -6.19 31.25 91.04 2 0 24.56-999 ?-999 ?-999 ? O2 IPA B 157 mTHR.B 118 -3.81 29.04 90.59 -3.51 29.93 90.24 -2.80 27.00 91.50 -2.30 27.61 92.47 -3.19 27.75 90.22 -1.97 27.92 89.28 2 0 21.87-999 ?-999 ?-999 ? O2 IPA B 157 mSER.B 119 -3.08 25.70 91.52 -3.49 25.36 90.67 -1.31 24.60 92.79 -0.72 23.92 91.95 -2.81 24.85 92.67 -3.59 23.53 92.54 2 0 18.51-999 ?-999 ?-999 ? O2 IPA B 157 mTYR^B 120 -0.70 25.19 93.81 -1.32 25.78 94.34 0.85 24.08 95.33 -0.06 23.94 96.12 0.71 25.02 94.15 1.33 26.36 94.55 3 0 16.80-999 ?-999 ?-999 ? O2 IPA B 157 mLEU^B 121 1.98 23.41 95.43 2.53 23.36 94.59 3.66 23.43 97.09 4.51 23.68 96.25 2.36 22.83 96.68 2.49 21.32 96.55 3 0 13.82-999 ?-999 ?-999 ? O2 IPA B 157 mTYR^B 122 3.85 23.63 98.39 3.02 23.67 98.95 5.81 22.38 99.08 5.08 21.40 99.30 5.20 23.78 98.89 5.24 24.53 100.22 3 0 14.19-999 ?-999 ?-999 ? C1 IPA B 157 mPHE^B 123 7.14 22.30 98.99 7.57 23.13 98.63 8.99 21.49 100.32 9.75 22.46 100.08 7.89 21.10 99.37 8.48 20.36 98.17 3 0 11.18-999 ?-999 ?-999 ? C1 IPA B 157 mARG^B 124 9.02 20.78 101.45 8.25 20.16 101.58 11.10 19.82 102.06 10.72 18.67 101.98 10.11 20.92 102.38 9.64 20.80 103.82 2 0 11.52-999 ?-999 ?-999 ? C1 IPA B 157 mILE^B 125 12.34 20.19 101.82 12.52 21.16 101.98 14.37 19.15 102.47 14.97 20.17 102.85 13.34 19.25 101.37 14.02 19.76 100.09 3 0 10.83-999 ?-999 ?-999 ? C1 IPA B 157 mSER^B 126 14.58 17.93 102.96 14.03 17.22 102.53 16.83 17.24 103.45 16.84 16.24 102.71 15.53 17.68 104.04 15.00 16.56 104.93 2 0 11.60-999 ?-999 ?-999 ? C1 IPA B 157 mPRO^B 127 17.94 17.94 103.73 17.84 18.74 104.32 19.67 16.15 103.73 19.66 15.95 104.95 19.20 17.48 103.14 20.20 18.59 103.47 3 0 13.86-999 ?-999 ?-999 ? C1 IPA B 157 mARG^B 128 20.07 15.24 102.87 19.94 15.49 101.91 22.15 13.91 103.03 22.92 13.57 103.89 20.67 13.98 103.35 19.89 12.80 102.82 2 0 13.69-999 ?-999 ?-999 ? C1 IPA B 157 mARG^B 129 22.56 14.27 101.81 21.81 14.44 101.17 24.20 15.76 100.89 23.32 16.33 100.21 23.98 14.41 101.46 24.48 13.38 100.42 2 0 16.57-999 ?-999 ?-999 ? C1 IPA B 157 mVAL^B 130 25.42 16.27 101.14 26.00 15.69 101.71 27.28 17.40 100.14 28.12 16.91 100.86 25.85 17.55 100.63 25.75 18.68 101.68 3 0 16.44-999 ?-999 ?-999 ? C3 IPA B 155 mGLN^B 131 27.52 17.81 98.91 26.72 18.10 98.39 29.11 19.24 97.97 28.22 20.00 97.59 28.82 17.83 98.37 28.91 16.89 97.17 2 0 14.61-999 ?-999 ?-999 ? C3 IPA B 155 mALA^B 132 30.37 19.63 98.11 31.00 18.94 98.46 32.14 20.82 97.35 32.92 20.19 98.04 30.75 20.98 97.77 30.69 21.89 98.98 2 0 11.39-999 ?-999 ?-999 ? C3 IPA B 155 mTRP^B 133 32.45 21.35 96.19 31.73 21.80 95.67 34.03 22.26 94.70 33.10 22.62 94.02 33.80 21.25 95.78 34.15 19.80 95.38 3 0 10.62-999 ?-999 ?-999 ? C3 IPA B 155 mARG.B 134 35.24 22.83 94.64 35.81 22.69 95.45 36.24 22.57 92.40 35.56 22.17 91.46 35.64 23.57 93.44 36.58 24.78 93.71 2 0 10.43-999 ?-999 ?-999 ? C3 IPA B 155 mGLU~B 135 37.48 22.13 92.61 37.85 22.33 93.51 38.60 19.98 91.98 38.24 19.50 93.08 38.21 21.42 91.56 39.44 22.26 91.13 2 0 12.09-999 ?-999 ?-999 ? C1 IPA B 156 mASN~B 137 41.02 18.90 93.05 41.08 19.57 92.31 40.67 18.73 95.49 41.07 18.10 96.49 41.65 19.11 94.35 42.28 20.56 94.44 2 0 10.55-999 ?-999 ?-999 ? C2 IPA B 156 mGLU~B 138 39.38 19.00 95.26 39.18 19.27 94.32 37.31 17.80 96.11 36.39 17.62 96.92 38.36 18.92 96.29 37.69 20.28 96.39 2 0 9.71-999 ?-999 ?-999 ? C2 IPA B 156 mLEU~B 139 37.46 17.01 95.05 38.17 17.30 94.41 36.66 14.88 96.12 35.60 14.42 96.57 36.62 15.82 94.91 36.95 15.06 93.62 3 0 13.24-999 ?-999 ?-999 ? C1 IPA A 155 mSER~B 140 37.86 14.61 96.65 38.60 15.17 96.28 37.30 13.90 99.00 36.65 13.01 99.56 38.04 13.60 97.69 39.54 13.35 97.96 2 0 13.16-999 ?-999 ?-999 ? C2 IPA B 156 mGLY.B 141 37.38 15.15 99.49 37.97 15.75 98.95 35.38 16.33 100.44 34.94 17.13 101.23 36.67 15.56 100.72-999.99-999.99-999.99 1 0 10.91-999 ?-999 ?-999 ? O2 IPA B 156 mARG.B 142 34.75 16.07 99.29 35.11 15.29 98.78 32.42 16.63 99.64 31.51 17.46 99.64 33.65 16.87 98.84 33.33 16.54 97.39 2 0 12.13-999 ?-999 ?-999 ? O2 IPA B 156 mGLU^B 143 32.33 15.46 100.25 33.15 14.89 100.18 31.17 15.74 102.33 32.03 15.46 103.16 31.12 15.07 100.95 31.06 13.55 101.04 2 0 14.27-999 ?-999 ?-999 ? O2 IPA B 156 mLEU^B 144 30.24 16.66 102.55 29.53 16.69 101.85 29.27 17.08 104.71 29.34 17.32 105.89 30.30 17.54 103.74 30.05 18.99 103.35 3 0 12.91-999 ?-999 ?-999 ? O2 IPA B 156 mMETB 145 28.28 16.42 104.17 28.32 16.37 103.17 26.96 14.48 104.27 26.96 14.36 102.99 27.23 15.81 104.93 25.95 16.68 104.86 2 0 16.42-999 ?-999 ?-999 ? O2 IPA B 156 mARG^B 146 26.70 13.53 105.16 26.92 13.80 106.09 25.12 11.89 105.94 25.34 12.16 107.13 26.16 12.23 104.84 27.30 11.18 104.79 2 0 18.91-999 ?-999 ?-999 ? C1 IPA B 157 mASP.B 147 23.98 11.34 105.51 23.95 11.23 104.52 22.36 12.05 107.36 22.17 11.86 108.58 22.87 10.93 106.40 23.25 9.62 107.13 2 0 16.26-999 ?-999 ?-999 ? C1 IPA B 157 mGLY.B 148 22.14 13.22 106.77 22.37 13.23 105.80 22.54 15.06 108.49 22.09 15.92 109.21 21.61 14.38 107.49-999.99-999.99-999.99 1 0 16.23-999 ?-999 ?-999 ? C1 IPA B 157 mGLU^B 149 23.83 14.69 108.53 24.10 14.06 107.80 26.01 15.76 108.95 26.67 15.07 108.18 24.74 15.18 109.57 25.10 14.02 110.48 2 0 19.57-999 ?-999 ?-999 ? O2 IPA B 156 mTRP^B 150 26.36 17.00 109.29 25.71 17.46 109.90 28.84 16.84 109.31 28.84 16.38 110.43 27.60 17.61 108.79 27.71 19.09 109.18 3 0 15.81-999 ?-999 ?-999 ? O2 IPA B 156 mLEU.B 151 29.88 16.72 108.47 29.78 17.23 107.62 32.28 16.79 109.13 33.03 17.16 108.20 31.07 15.90 108.80 31.41 14.98 107.62 3 0 14.08-999 ?-999 ?-999 ? O2 IPA B 156