HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-OCT-05 2D4R COMPND HYPOTHETICAL PROTEIN TTHA0849; COMPND 3 CHAIN: A, B, C, D; 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: B834; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR M.NAKABAYASHI,N.SHIBATA,S.KURAMITSU,Y.HIGUCHI,RIKEN STRUCTURAL AUTHOR 2 GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 56 8 HET MSE A 127 8 HET MSE B 56 8 HET MSE B 127 8 HET MSE C 56 8 HET MSE C 127 8 HET MSE D 56 8 HET MSE D 127 8 HET SO4 C 377 5 SITE 1 AC1 2 ARG B 8 LYS C 32 mPRO.A 2 26.65 95.61 -7.71 26.38 95.54 -8.67 26.72 94.43 -5.51 25.99 93.56 -5.98 27.04 95.70 -6.30 26.28 96.92 -5.79 3 0 42.44-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 3 27.27 94.33 -4.30 27.75 95.16 -4.00 26.82 93.42 -2.04 27.17 94.47 -1.51 27.16 93.12 -3.49 28.48 92.34 -3.56 2 0 40.74-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 4 26.13 92.48 -1.40 25.87 91.72 -1.99 26.13 91.20 0.64 26.15 90.19 -0.05 25.78 92.56 0.01 24.27 92.85 0.19 3 0 37.72-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 5 26.44 91.18 1.92 26.52 92.08 2.36 26.22 90.00 4.05 26.52 90.98 4.73 26.63 89.91 2.60 28.08 89.47 2.52 2 0 37.25-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^A 6 25.50 88.98 4.51 25.29 88.28 3.83 25.70 87.66 6.50 25.99 86.70 5.79 25.08 88.91 5.89 23.56 88.83 5.96 2 0 34.56-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 7 25.90 87.70 7.81 25.55 88.53 8.25 25.78 86.44 9.84 25.42 87.41 10.50 26.56 86.63 8.55 28.00 87.06 8.87 2 0 35.30-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 8 25.49 85.19 10.20 25.87 84.47 9.61 25.00 83.60 12.01 25.16 82.58 11.31 24.68 84.95 11.37 23.19 85.02 10.99 2 0 33.03-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR^A 9 25.10 83.60 13.34 24.98 84.49 13.77 24.06 81.69 14.50 23.18 82.33 15.09 25.36 82.37 14.09 26.19 82.67 15.34 3 0 33.77-999 ?-999 ?-999 ? O1 SO4 C 377 mILE^A 10 23.93 80.41 14.19 24.70 80.02 13.68 23.08 78.43 15.44 23.87 77.57 15.04 22.74 79.65 14.58 21.94 79.21 13.33 3 0 32.03-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO.A 11 22.50 78.35 16.64 21.89 79.11 16.85 22.16 75.89 17.10 21.13 75.45 17.60 22.75 77.23 17.56 22.14 77.71 18.87 3 0 32.74-999 ?-999 ?-999 ? O1 SO4 C 377 mALA.A 12 22.83 75.26 16.14 23.64 75.75 15.82 23.49 73.48 14.65 24.16 74.29 14.01 22.41 73.96 15.61 21.08 74.10 14.90 2 0 34.03-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO~A 13 23.68 72.16 14.53 23.08 71.58 15.09 24.50 72.05 12.18 23.38 72.04 11.66 24.70 71.64 13.62 24.63 70.12 13.81 3 0 37.38-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO~A 14 25.59 72.40 11.50 26.43 72.34 12.05 24.69 72.00 9.20 23.98 72.54 8.36 25.60 72.83 10.10 27.07 72.73 9.69 3 0 38.18-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~A 15 24.72 70.69 9.36 25.30 70.36 10.11 22.45 70.11 8.67 21.68 70.06 7.71 23.94 69.83 8.49 24.22 68.35 8.79 2 0 38.71-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~A 16 22.06 70.42 9.90 22.79 70.46 10.58 20.25 72.04 9.69 19.20 72.18 9.07 20.66 70.66 10.20 20.42 70.57 11.71 2 0 35.22-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~A 17 21.08 73.05 9.93 21.89 72.80 10.46 20.76 74.38 7.91 19.89 75.00 7.30 20.81 74.39 9.44 21.89 75.40 9.93 3 0 33.55-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR~A 18 21.68 73.65 7.29 22.33 73.20 7.90 20.42 72.93 5.33 19.84 73.44 4.38 21.72 73.54 5.85 22.92 72.70 5.43 3 0 35.83-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~A 19 19.97 71.84 5.95 20.49 71.58 6.76 17.50 71.93 5.59 16.63 71.87 4.74 18.78 71.12 5.44 18.60 69.78 6.15 2 0 34.98-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 20 17.40 72.69 6.67 18.18 72.61 7.30 16.21 74.75 5.97 15.14 75.26 5.66 16.25 73.54 6.90 16.25 74.03 8.35 3 0 31.21-999 ?-999 ?-999 ? O1 SO4 C 377 mALA~A 21 17.38 75.20 5.51 18.18 74.74 5.88 17.07 75.79 3.14 16.61 76.55 2.29 17.42 76.30 4.55 18.78 76.93 4.55 2 0 31.66-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~A 22 17.29 74.51 2.91 17.61 73.99 3.71 15.60 73.69 1.34 15.15 73.73 0.20 17.08 73.91 1.60 17.83 72.59 1.50 2 0 33.93-999 ?-999 ?-999 ? O1 SO4 C 377 mASP~A 23 14.85 73.46 2.41 15.36 73.37 3.26 12.83 74.76 2.33 12.33 75.24 3.36 13.40 73.36 2.33 12.85 72.58 3.52 2 0 31.34-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 24 12.92 75.41 1.17 13.24 74.85 0.40 11.12 77.06 1.45 10.80 78.07 2.08 12.57 76.82 1.04 12.77 77.29 -0.40 3 0 29.73-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~A 25 10.24 76.14 1.09 10.61 75.32 0.65 8.53 76.28 2.84 7.67 77.00 3.33 8.84 76.36 1.34 8.01 75.36 0.54 2 0 27.46-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY~A 26 9.27 75.42 3.55 9.87 74.82 3.02 9.81 76.62 5.63 9.47 77.00 6.74 9.17 75.40 4.99-999.99-999.99-999.99 1 0 26.10-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 27 10.75 77.24 4.92 10.93 76.83 4.02 10.57 79.64 5.26 10.64 80.58 6.05 11.45 78.41 5.44 12.77 78.61 4.68 3 0 25.80-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~A 28 9.75 79.63 4.22 9.64 78.73 3.79 8.27 81.59 4.84 8.32 82.82 4.89 9.08 80.84 3.77 8.16 80.52 2.58 2 0 23.99-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO~A 29 7.53 80.87 5.71 7.56 79.88 5.59 7.53 82.43 7.72 6.96 83.28 8.38 6.74 81.56 6.75 6.01 80.42 7.45 3 0 20.32-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR~A 30 8.84 82.23 7.81 9.19 81.52 7.19 10.44 84.12 8.04 11.23 84.82 8.67 9.68 82.99 8.74 10.67 82.06 9.45 3 0 20.86-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 31 10.20 84.27 6.74 9.59 83.57 6.35 9.74 86.50 5.79 8.89 86.48 4.90 10.77 85.37 5.95 11.21 84.85 4.58 3 0 22.44-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS.A 32 9.82 87.49 6.67 10.67 87.50 7.21 8.68 89.39 5.61 7.64 89.99 5.37 8.75 88.46 6.80 8.93 89.25 8.09 2 0 19.79-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU.A 33 9.77 89.52 4.87 10.54 88.95 5.16 9.43 89.70 2.45 9.35 90.32 1.38 9.80 90.43 3.73 11.20 91.04 3.59 2 0 22.40-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 34 9.21 88.39 2.56 9.35 88.03 3.48 7.30 87.32 1.49 6.79 86.85 2.50 8.80 87.58 1.42 9.53 86.23 1.41 3 0 23.51-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 35 6.62 87.63 0.39 7.18 87.98 -0.36 4.81 86.09 -0.26 3.86 85.46 0.19 5.17 87.47 0.29 4.59 88.55 -0.62 2 0 22.17-999 ?-999 ?-999 ? O1 SO4 C 377 mSER^A 36 5.57 85.64 -1.25 6.30 86.27 -1.54 6.67 83.68 -2.29 7.51 84.32 -2.90 5.35 84.32 -1.84 4.39 84.42 -3.03 2 0 24.67-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^A 37 6.83 82.40 -1.96 6.10 82.02 -1.40 7.55 80.25 -2.78 7.22 79.44 -1.91 8.00 81.66 -2.41 9.05 81.62 -1.30 3 0 27.31-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 38 7.53 79.97 -4.07 7.85 80.70 -4.67 8.15 77.92 -5.34 8.71 78.43 -6.31 7.07 78.67 -4.56 5.80 78.84 -5.42 2 0 29.61-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 39 8.44 76.70 -4.90 7.99 76.44 -4.05 8.66 75.33 -6.90 7.69 74.58 -6.82 9.36 75.83 -5.64 9.80 74.61 -4.79 3 0 32.78-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 40 9.15 75.74 -8.06 9.98 76.30 -8.00 9.08 74.10 -9.94 8.38 73.40 -10.67 8.51 75.38 -9.32 8.60 76.51 -10.37 3 0 35.38-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^A 41 10.35 73.81 -9.68 10.81 74.46 -9.07 12.04 72.06 -9.27 12.76 72.80 -8.61 11.00 72.62 -10.23 11.67 72.96 -11.58 2 0 38.47-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 42 12.11 70.73 -9.18 11.45 70.25 -9.77 13.75 68.96 -9.14 13.08 68.12 -9.73 13.06 70.04 -8.30 12.32 69.42 -7.11 2 0 39.39-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 43 15.08 68.99 -9.19 15.50 69.65 -8.57 17.24 67.89 -9.53 17.95 68.84 -9.23 15.85 68.12 -10.10 15.98 68.76 -11.48 2 0 43.06-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.A 44 17.64 66.63 -9.39 17.00 65.93 -9.70 19.20 67.24 -7.61 18.43 67.26 -6.66 18.94 66.35 -8.82-999.99-999.99-999.99 1 0 44.91-999 ?-999 ?-999 ? O1 SO4 C 377 mALA.A 45 20.29 68.00 -7.67 20.78 67.95 -8.54 20.28 70.29 -6.73 20.71 71.15 -5.97 20.69 68.84 -6.55 22.20 68.75 -6.35 2 0 43.33-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 46 19.48 70.57 -7.75 19.23 69.79 -8.31 17.50 72.07 -8.00 16.79 71.15 -8.38 19.02 71.94 -7.99 19.60 72.48 -9.30 2 0 41.65-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^A 47 17.01 73.22 -7.54 17.69 73.82 -7.11 15.48 74.84 -8.45 16.47 75.53 -8.69 15.61 73.56 -7.67 14.90 73.76 -6.31 2 0 38.65-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 48 14.24 75.15 -8.85 13.59 74.40 -8.75 12.73 76.97 -8.53 11.80 76.22 -8.20 13.89 76.46 -9.36 13.50 76.37 -10.85 2 0 37.67-999 ?-999 ?-999 ? O1 SO4 C 377 mSER^A 49 12.77 78.25 -8.18 13.53 78.78 -8.56 11.33 80.21 -7.73 12.13 80.95 -8.31 11.75 78.81 -7.30 12.27 78.83 -5.87 2 0 34.08-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 50 10.08 80.56 -7.44 9.56 79.85 -6.96 9.36 82.71 -6.53 8.60 82.36 -5.64 9.54 81.87 -7.79 8.18 81.70 -8.50 2 0 32.33-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^A 51 10.09 83.82 -6.45 10.67 83.99 -7.25 9.20 85.94 -5.57 9.28 86.52 -6.66 10.03 84.68 -5.28 11.45 85.09 -4.83 3 0 29.90-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 52 8.40 86.35 -4.59 8.19 85.65 -3.91 8.23 88.30 -3.20 7.83 87.78 -2.17 7.89 87.70 -4.55 6.35 87.76 -4.74 3 0 27.63-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^A 53 8.97 89.39 -3.22 9.22 89.71 -4.14 8.80 91.48 -2.00 8.46 92.03 -3.05 9.39 90.07 -2.01 10.93 90.13 -1.93 2 0 26.29-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 54 8.68 92.05 -0.81 8.88 91.46 -0.03 9.36 94.28 -0.12 9.96 93.94 0.89 8.26 93.43 -0.71 6.97 93.58 0.11 3 0 24.71-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^A 55 9.66 95.38 -0.79 9.25 95.42 -1.70 9.81 97.75 -0.50 9.51 98.08 -1.65 10.51 96.42 -0.24 11.88 96.39 -0.92 2 0 26.30-999 ?-999 ?-999 ? O1 SO4 C 377 mMETA 56 9.53 98.50 0.56 9.73 98.06 1.43 7.59 99.85 -0.24 7.26 100.77 -0.99 8.97 99.84 0.41 9.90 100.72 -0.42 2 0 25.81-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.A 57 6.79 98.83 0.05 7.21 98.07 0.55 5.10 98.29 -1.76 3.99 97.80 -2.00 5.40 98.86 -0.37-999.99-999.99-999.99 1 0 24.01-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS^A 58 6.06 98.37 -2.67 6.87 98.89 -2.41 6.69 96.42 -4.03 7.71 96.26 -3.36 5.89 97.71 -3.96 6.28 98.62 -5.13 2 0 26.84-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS^A 59 6.22 95.48 -4.85 5.47 95.77 -5.44 7.84 93.95 -5.93 7.79 94.56 -6.99 6.78 94.15 -4.84 5.66 93.10 -4.96 2 0 27.34-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 60 8.80 93.09 -5.62 8.74 92.73 -4.70 9.76 91.22 -6.76 9.70 90.47 -5.80 9.85 92.73 -6.56 11.23 93.13 -5.99 3 0 30.28-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 61 9.73 90.79 -8.03 9.93 91.50 -8.70 10.60 88.83 -9.21 11.08 89.47 -10.14 9.45 89.40 -8.38 8.17 89.32 -9.22 2 0 31.57-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^A 62 11.04 87.62 -8.87 10.66 87.23 -8.03 11.92 85.45 -9.65 11.33 84.89 -8.71 12.02 86.97 -9.71 13.44 87.43 -9.35 3 0 34.26-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^A 63 12.46 84.79 -10.66 12.72 85.36 -11.44 14.11 83.11 -10.22 14.99 83.89 -10.57 12.66 83.36 -10.61 12.33 82.74 -11.96 3 0 35.92-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 64 14.35 82.04 -9.47 13.55 81.45 -9.32 16.02 80.32 -9.09 15.22 79.44 -8.81 15.67 81.78 -8.91 15.71 82.14 -7.43 2 0 36.71-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 65 17.23 80.07 -9.56 17.74 80.89 -9.84 18.79 78.55 -8.54 19.74 79.33 -8.43 17.75 78.72 -9.65 18.38 78.48 -11.05 2 0 39.40-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 66 18.60 77.54 -7.71 17.73 77.05 -7.82 20.18 75.82 -6.93 19.47 74.85 -7.19 19.61 77.21 -6.72 19.04 77.33 -5.29 2 0 39.11-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 67 21.51 75.74 -6.85 21.96 76.62 -6.71 22.68 74.16 -5.53 23.37 74.98 -4.88 22.23 74.48 -6.94 23.43 74.63 -7.86 2 0 42.06-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^A 68 22.29 72.98 -5.06 21.82 72.41 -5.73 23.71 71.58 -3.63 23.73 70.58 -4.34 22.53 72.56 -3.68 21.27 71.90 -3.11 3 0 41.21-999 ?-999 ?-999 ? O1 SO4 C 377 mASP^A 69 24.68 71.90 -2.78 24.57 72.77 -2.31 25.71 70.32 -1.22 26.22 70.80 -0.20 25.82 71.03 -2.58 27.10 71.84 -2.67 2 0 43.74-999 ?-999 ?-999 ? O1 SO4 C 377 mASP.A 70 25.05 69.16 -1.22 24.77 68.86 -2.13 26.06 67.99 0.70 26.15 68.03 1.92 24.78 68.41 0.00 23.94 67.17 -0.32 2 0 43.06-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU.A 71 27.06 67.59 -0.08 26.85 67.61 -1.06 28.99 68.20 1.36 29.34 67.93 2.51 28.33 67.15 0.47 29.29 66.79 -0.66 2 0 46.20-999 ?-999 ?-999 ? O1 SO4 C 377 mASN.A 72 29.13 69.41 0.83 28.68 69.53 -0.06 29.01 71.52 2.17 29.51 72.55 2.61 29.88 70.46 1.51 30.84 71.12 0.52 2 0 45.44-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU.A 73 27.70 71.27 2.24 27.43 70.42 1.79 26.86 73.62 2.39 26.97 74.57 3.18 26.77 72.18 2.92 27.04 72.19 4.42 3 0 41.61-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 74 26.82 73.76 1.07 26.80 72.89 0.57 25.74 75.05 -0.69 25.31 73.99 -1.14 26.81 75.06 0.41 28.14 75.39 -0.28 2 0 41.47-999 ?-999 ?-999 ? O1 SO4 C 377 mASN^A 75 25.34 76.24 -1.13 25.71 77.01 -0.62 24.89 77.53 -3.13 25.57 78.44 -2.65 24.43 76.37 -2.24 23.03 76.62 -1.72 2 0 40.35-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 76 24.55 77.48 -4.41 24.17 76.60 -4.69 23.40 78.92 -5.97 22.66 78.01 -6.33 24.74 78.61 -5.30 25.77 78.28 -6.39 2 0 41.53-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE^A 77 23.09 80.21 -6.15 23.78 80.86 -5.81 22.01 81.73 -7.78 22.95 82.52 -7.67 21.84 80.59 -6.78 20.79 80.96 -5.71 3 0 39.71-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE^A 78 21.11 81.80 -8.74 20.38 81.12 -8.68 19.79 82.99 -10.34 19.04 82.03 -10.44 21.21 82.79 -9.81 22.17 82.25 -10.90 3 0 40.78-999 ?-999 ?-999 ? O1 SO4 C 377 mSER^A 79 19.43 84.23 -10.67 20.11 84.93 -10.45 18.28 84.67 -12.78 18.97 85.58 -13.25 18.13 84.50 -11.28 17.51 85.78 -10.72 2 0 39.50-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO^A 80 17.63 83.79 -13.57 17.11 83.11 -13.06 16.64 84.80 -15.60 16.73 85.22 -16.76 17.69 83.83 -15.03 17.40 82.39 -15.44 3 0 42.24-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 81 15.64 85.11 -14.78 15.66 84.64 -13.90 13.86 86.65 -13.99 13.81 86.07 -12.90 14.61 86.05 -15.18 13.63 85.39 -16.15 2 0 40.32-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY^A 82 13.28 87.82 -14.22 13.37 88.18 -15.15 12.90 89.97 -13.20 13.29 90.49 -14.24 12.58 88.50 -13.16-999.99-999.99-999.99 1 0 37.31-999 ?-999 ?-999 ? O1 SO4 C 377 mASP.A 83 12.75 90.64 -12.07 12.51 90.06 -11.29 14.39 92.55 -11.90 14.72 93.67 -12.27 12.93 92.09 -11.99 12.14 92.64 -10.80 2 0 36.48-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE.A 84 15.26 91.69 -11.39 14.85 90.83 -11.07 17.37 91.67 -12.65 17.04 90.68 -13.30 16.68 92.01 -11.32 17.36 91.21 -10.19 3 0 38.13-999 ?-999 ?-999 ? O1 SO4 C 377 mASP.A 85 18.33 92.50 -13.05 18.39 93.35 -12.54 20.13 91.06 -13.69 20.55 90.19 -14.46 19.19 92.13 -14.16 20.00 93.33 -14.63 2 0 41.92-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 86 20.45 91.11 -12.41 20.04 91.87 -11.90 20.93 89.90 -10.36 20.69 90.86 -9.61 21.34 90.13 -11.81 22.78 90.63 -11.91 2 0 41.53-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR^A 87 20.83 88.64 -9.98 20.97 87.97 -10.71 21.12 86.90 -8.31 20.55 85.87 -8.67 20.53 88.27 -8.61 19.03 88.25 -8.40 3 0 38.75-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 88 22.26 86.89 -7.64 22.53 87.78 -7.25 23.94 85.71 -6.26 24.27 86.79 -5.73 23.03 85.67 -7.49 23.88 85.44 -8.74 2 0 40.07-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY^A 89 24.36 84.53 -5.83 24.06 83.73 -6.35 25.33 83.08 -4.09 25.13 82.08 -4.77 25.20 84.47 -4.66-999.99-999.99-999.99 1 0 40.20-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^A 90 25.66 83.00 -2.81 25.75 83.87 -2.34 25.33 81.75 -0.79 25.36 82.80 -0.15 25.87 81.71 -2.20 27.37 81.36 -2.14 2 0 39.93-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^A 91 24.80 80.62 -0.33 24.54 79.98 -1.05 25.69 79.31 1.49 25.79 78.25 0.86 24.63 80.35 1.10 23.24 79.76 1.38 3 0 37.61-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 92 26.48 79.60 2.51 26.37 80.53 2.87 27.22 78.44 4.54 26.87 79.38 5.25 27.41 78.61 3.04 28.90 78.99 2.75 3 0 39.67-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE^A 93 27.43 77.21 5.01 27.81 76.57 4.35 28.40 76.32 7.02 28.84 75.21 6.72 27.14 76.88 6.38 25.99 75.87 6.43 3 0 38.84-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^A 94 28.98 77.12 7.89 28.44 77.93 8.14 30.20 76.38 9.89 29.36 76.89 10.65 30.29 76.82 8.44 31.17 78.07 8.35 3 0 41.11-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO^A 95 31.07 75.45 10.31 31.71 75.11 9.62 31.56 76.08 12.61 32.63 76.62 12.37 31.03 74.99 11.70 31.93 73.75 11.70 3 0 41.77-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU.A 96 30.77 76.42 13.63 29.87 75.98 13.61 30.69 76.81 16.02 29.64 77.23 16.50 31.20 77.34 14.67 30.64 78.73 14.41 2 0 40.72-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.A 97 31.44 75.89 16.61 32.34 75.73 16.20 30.00 74.08 17.38 30.02 73.64 16.23 30.96 75.18 17.79-999.99-999.99-999.99 1 0 41.08-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU.A 98 29.15 73.64 18.30 29.32 73.98 19.22 27.04 73.49 17.13 25.88 73.08 17.02 28.06 72.72 17.94 27.38 72.16 19.20 2 0 39.48-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.A 99 27.47 74.61 16.58 28.46 74.78 16.66 27.06 75.89 14.54 28.07 75.38 14.08 26.56 75.52 15.91-999.99-999.99-999.99 1 0 36.99-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^A 100 26.34 76.82 13.91 25.65 77.26 14.47 26.79 78.63 12.29 25.98 79.45 12.69 26.58 77.14 12.51 25.38 76.69 11.66 2 0 36.77-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^A 101 27.89 78.98 11.64 28.58 78.27 11.54 27.52 80.33 9.67 28.17 79.79 8.76 28.02 80.33 11.11 29.48 80.79 11.16 2 0 37.33-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 102 26.35 80.93 9.46 25.93 81.32 10.28 26.19 82.29 7.44 26.07 83.39 8.00 25.77 81.01 8.13 24.22 80.93 8.19 3 0 35.77-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^A 103 26.72 82.15 6.22 26.78 81.20 5.91 26.38 83.40 4.13 26.36 82.47 3.33 27.15 83.30 5.44 28.65 83.21 5.11 3 0 37.36-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^A 104 25.75 84.55 3.92 25.88 85.23 4.65 25.48 85.93 1.92 25.52 87.07 2.39 24.93 84.77 2.74 23.48 85.05 3.14 3 0 36.15-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^A 105 25.87 85.64 0.69 25.71 84.70 0.42 25.60 86.83 -1.40 25.22 85.86 -2.07 26.48 86.64 -0.17 27.87 86.15 -0.64 2 0 38.60-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^A 106 25.29 88.09 -1.71 25.76 88.77 -1.15 24.85 89.54 -3.69 25.01 90.69 -3.28 24.34 88.43 -2.77 23.00 88.84 -2.15 3 0 37.99-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^A 107 25.10 89.19 -4.95 25.07 88.20 -5.11 24.11 90.43 -6.76 23.49 89.50 -7.26 25.39 90.17 -5.97 26.47 89.66 -6.94 2 0 40.63-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR^A 108 23.72 91.69 -6.85 24.34 92.35 -6.42 22.72 93.24 -8.44 23.63 94.06 -8.21 22.49 92.04 -7.54 21.40 92.38 -6.53 3 0 39.40-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^A 109 21.90 93.36 -9.48 21.34 92.55 -9.66 20.40 94.87 -10.61 19.69 94.03 -11.16 21.84 94.57 -10.27 22.68 94.44 -11.54 2 0 40.95-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU.A 110 19.97 96.08 -10.27 20.68 96.67 -9.88 18.63 97.81 -11.27 19.02 98.84 -10.74 18.60 96.51 -10.46 17.99 96.79 -9.09 3 0 39.11-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR.A 111 18.21 97.77 -12.53 17.97 96.87 -12.88 16.87 99.80 -12.99 15.76 99.29 -13.12 18.14 99.01 -13.30 18.21 98.79 -14.84 2 0 41.39-999 ?-999 ?-999 ? O1 SO4 C 377 mILE.A 112 17.07 101.04 -12.57 18.04 101.29 -12.51 16.05 103.18 -13.15 17.05 103.90 -13.16 15.99 101.97 -12.24 16.10 102.44 -10.77 3 0 40.01-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO.A 113 15.00 103.41 -13.95 14.25 102.76 -13.86 15.25 105.88 -14.11 14.60 106.17 -13.12 14.99 104.56 -14.86 13.59 104.49 -15.49 3 0 42.29-999 ?-999 ?-999 ? O1 SO4 C 377 mILE.A 114 16.25 106.65 -14.57 16.76 106.22 -15.31 17.25 108.08 -12.68 18.20 108.86 -12.49 16.56 108.00 -14.05 15.31 108.89 -13.95 3 0 43.75-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE.A 115 16.78 107.31 -11.71 16.14 106.60 -12.03 18.13 106.44 -9.78 18.47 106.45 -8.59 17.17 107.49 -10.31 15.93 107.55 -9.43 3 0 41.19-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.A 116 18.58 105.54 -10.66 18.29 105.70 -11.60 20.76 104.80 -9.59 21.28 104.00 -8.81 19.44 104.44 -10.25-999.99-999.99-999.99 1 0 41.42-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.A 117 21.32 105.97 -9.87 20.81 106.55 -10.51 22.40 107.15 -7.98 23.17 107.08 -7.03 22.59 106.33 -9.25-999.99-999.99-999.99 1 0 43.48-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU.A 118 21.32 107.93 -7.98 20.78 107.87 -8.82 20.53 108.00 -5.64 20.76 108.44 -4.51 20.97 108.79 -6.88 19.85 109.73 -7.32 3 0 41.88-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 119 19.91 106.85 -5.87 19.85 106.61 -6.83 20.18 104.75 -4.61 19.70 103.79 -4.02 19.37 106.02 -4.79 17.90 105.67 -5.07 3 0 38.39-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~A 120 21.41 104.76 -5.13 21.68 105.64 -5.51 22.57 103.08 -3.72 22.68 101.87 -3.50 22.27 103.58 -5.12 23.59 103.90 -5.82 2 0 39.78-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~A 121 22.69 104.00 -2.78 22.52 104.95 -3.07 21.83 103.12 -0.63 21.93 102.18 0.15 23.05 103.63 -1.42 23.70 104.81 -0.70 2 0 38.32-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 122 20.68 103.74 -0.84 20.74 104.54 -1.44 19.13 101.85 -0.72 18.85 100.96 0.09 19.45 103.27 -0.24 18.30 104.21 -0.59 3 0 34.79-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~A 123 19.16 101.64 -2.04 19.29 102.47 -2.59 19.95 99.32 -1.91 19.57 98.21 -1.55 19.01 100.29 -2.60 19.34 100.26 -4.11 3 0 34.86-999 ?-999 ?-999 ? O1 SO4 C 377 mGLN~A 124 21.20 99.75 -1.75 21.37 100.67 -2.09 21.74 98.48 0.26 21.73 97.29 0.58 22.21 98.91 -1.12 23.52 99.68 -1.00 2 0 36.16-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~A 125 21.34 99.45 1.08 21.36 100.37 0.68 19.69 98.26 2.48 19.64 97.31 3.25 20.92 99.17 2.44 20.62 100.47 3.21 2 0 33.33-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 126 18.69 98.54 1.64 18.79 99.41 1.15 18.00 96.19 1.20 17.46 95.24 1.77 17.56 97.64 1.51 16.60 98.15 0.42 3 0 30.69-999 ?-999 ?-999 ? O1 SO4 C 377 mMETA 127 18.97 96.01 0.31 19.34 96.84 -0.10 20.22 94.07 1.14 20.37 92.86 1.26 19.42 94.66 -0.02 20.30 94.65 -1.28 2 0 32.54-999 ?-999 ?-999 ? O1 SO4 C 377 mGLN~A 128 20.73 94.94 2.01 20.58 95.90 1.78 20.44 93.97 4.20 20.64 92.96 4.84 21.44 94.46 3.18 22.30 95.57 3.79 2 0 32.56-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~A 129 19.35 94.71 4.36 19.29 95.52 3.76 17.71 93.04 4.88 17.48 92.14 5.70 18.34 94.35 5.32 17.30 95.45 5.43 2 0 28.83-999 ?-999 ?-999 ? O1 SO4 C 377 mASN~A 130 17.45 92.92 3.58 17.74 93.70 3.01 17.57 90.45 3.35 16.97 89.48 3.81 16.80 91.74 3.06 16.53 91.87 1.57 2 0 28.42-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~A 131 18.88 90.44 3.11 19.25 91.30 2.75 19.92 88.98 4.88 20.01 87.83 5.30 19.66 89.23 3.39 21.02 89.22 2.65 3 0 30.72-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~A 132 20.05 90.05 5.66 20.09 90.92 5.17 18.85 89.28 7.65 18.90 88.44 8.55 20.13 89.93 7.11 20.33 91.30 7.75 2 0 29.48-999 ?-999 ?-999 ? O1 SO4 C 377 mSER~A 133 17.71 89.68 7.09 17.82 90.36 6.36 16.17 87.74 7.02 15.52 86.94 7.70 16.41 89.16 7.51 15.28 90.04 7.01 2 0 25.95-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 134 16.69 87.41 5.84 17.14 88.16 5.35 17.27 85.12 6.35 16.84 83.99 6.55 16.58 86.04 5.36 17.19 85.90 3.95 3 0 27.44-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 135 18.32 85.62 6.98 18.52 86.58 6.77 18.52 84.75 9.32 18.63 83.74 10.01 19.11 84.80 7.91 20.54 85.33 7.99 3 0 28.84-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~A 136 17.92 85.85 9.75 17.96 86.63 9.12 16.00 85.00 10.95 15.61 84.36 11.92 17.25 85.87 11.04 16.89 87.32 11.42 2 0 25.88-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY~A 137 15.38 84.99 9.78 15.74 85.62 9.09 14.65 82.64 9.55 13.88 81.79 9.96 14.25 84.11 9.55-999.99-999.99-999.99 1 0 24.04-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 138 15.86 82.34 9.09 16.38 83.12 8.73 16.64 80.54 10.57 16.38 79.39 10.94 16.35 80.96 9.12 17.61 80.79 8.24 3 0 27.05-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~A 139 17.15 81.47 11.37 17.38 82.32 10.90 16.03 80.80 13.42 16.00 79.86 14.22 17.34 81.26 12.81 17.76 82.56 13.48 2 0 26.79-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~A 140 14.96 81.46 13.03 15.12 82.13 12.30 13.02 79.96 13.10 12.12 79.40 13.73 13.66 81.23 13.62 12.75 82.43 13.35 2 0 23.31-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~A 141 13.49 79.50 11.94 14.17 80.08 11.50 13.64 77.14 12.23 12.96 76.21 12.68 13.00 78.24 11.40 13.43 78.08 9.94 2 0 24.68-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~A 142 14.94 77.27 12.45 15.32 78.15 12.16 15.32 76.00 14.51 15.27 74.87 14.98 15.73 76.21 13.06 17.26 76.53 12.97 3 0 27.57-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~A 143 15.00 77.10 15.20 15.21 77.95 14.72 13.02 76.39 16.52 12.72 75.54 17.36 14.41 77.03 16.53 14.33 78.43 17.14 3 0 25.55-999 ?-999 ?-999 ? O1 SO4 C 377 mALA~A 144 12.17 76.80 15.58 12.53 77.50 14.97 10.88 74.73 15.27 10.23 73.98 15.99 10.83 76.24 15.49 10.07 76.87 14.35 2 0 23.22-999 ?-999 ?-999 ? O1 SO4 C 377 mALA~A 145 11.65 74.30 14.28 12.14 75.01 13.79 12.51 72.08 15.03 12.53 70.86 14.99 11.73 72.88 13.97 12.37 72.70 12.61 2 0 26.32-999 ?-999 ?-999 ? O1 SO4 C 377 mSER.A 146 13.14 72.77 15.98 12.99 73.75 15.94 13.24 71.61 18.24 13.86 70.97 19.09 13.96 72.10 16.98 15.12 73.00 17.40 2 0 28.14-999 ?-999 ?-999 ? O1 SO4 C 377 mSER.A 147 11.96 71.90 18.36 11.55 72.39 17.59 10.53 70.17 19.41 10.73 69.31 20.29 11.23 71.51 19.57 10.22 72.58 19.97 2 0 26.39-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO.B 2 -1.37 95.90 -3.65 -1.74 95.83 -4.57 -1.02 94.72 -1.45 -1.82 93.85 -1.81 -0.81 95.99 -2.29 -1.53 97.21 -1.70 3 0 22.32-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 3 -0.29 94.62 -0.34 0.22 95.44 -0.11 -0.59 93.64 1.92 -0.13 94.60 2.51 -0.26 93.39 0.45 1.11 92.72 0.35 2 0 19.46-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^B 4 -1.40 92.76 2.50 -1.78 92.07 1.88 -1.34 91.49 4.55 -1.36 90.46 3.88 -1.71 92.82 3.93 -3.22 93.10 4.16 3 0 15.65-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^B 5 -0.99 91.50 5.83 -0.87 92.42 6.22 -1.25 90.38 8.01 -0.97 91.37 8.68 -0.79 90.27 6.57 0.68 89.85 6.55 2 0 13.48-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^B 6 -1.95 89.36 8.46 -2.17 88.66 7.78 -1.74 88.03 10.48 -1.56 87.01 9.82 -2.37 89.27 9.85 -3.87 89.19 9.92 2 0 9.95-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 7 -1.42 88.13 11.76 -1.63 89.03 12.16 -1.63 86.88 13.82 -1.98 87.88 14.46 -0.82 87.05 12.52 0.64 87.41 12.85 2 0 9.39-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^B 8 -1.92 85.64 14.20 -1.52 84.93 13.62 -2.43 84.04 16.04 -2.35 83.00 15.38 -2.74 85.38 15.38 -4.22 85.44 14.98 2 0 -7.56-999 ?-999 ?-999 ? O1 SO4 C 377s mTYR^B 9 -2.27 84.06 17.36 -2.31 84.97 17.78 -3.37 82.21 18.51 -4.23 82.88 19.05 -2.05 82.83 18.10 -1.22 83.08 19.35 3 0 9.35-999 ?-999 ?-999 ? O2 SO4 C 377 mILE^B 10 -3.51 80.91 18.27 -2.73 80.48 17.80 -4.34 78.97 19.52 -3.52 78.14 19.12 -4.70 80.18 18.67 -5.50 79.74 17.44 3 0 10.32-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO.B 11 -4.94 78.87 20.72 -5.57 79.61 20.91 -5.27 76.43 21.22 -6.31 76.00 21.71 -4.69 77.77 21.65 -5.30 78.26 22.96 3 0 12.53-999 ?-999 ?-999 ? O2 SO4 C 377 mALA.B 12 -4.58 75.78 20.30 -3.77 76.26 19.98 -3.88 73.96 18.86 -3.17 74.76 18.25 -4.97 74.46 19.81 -6.30 74.54 19.09 2 0 15.68-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO~B 13 -3.72 72.64 18.74 -4.34 72.07 19.28 -2.88 72.56 16.38 -4.02 72.63 15.88 -2.69 72.12 17.84 -2.79 70.60 18.01 3 0 18.65-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO~B 14 -1.77 72.86 15.68 -0.93 72.77 16.20 -2.69 72.45 13.35 -3.40 73.00 12.51 -1.80 73.29 14.27 -0.33 73.25 13.86 3 0 18.69-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU~B 15 -2.67 71.14 13.52 -2.06 70.83 14.26 -4.95 70.51 12.90 -5.74 70.45 11.95 -3.46 70.24 12.69 -3.15 68.78 13.05 2 0 21.57-999 ?-999 ?-999 ? O2 SO4 C 377 mARG~B 16 -5.31 70.81 14.14 -4.57 70.82 14.80 -7.12 72.46 13.92 -8.19 72.58 13.31 -6.70 71.11 14.48 -6.88 71.10 15.99 2 0 19.75-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL~B 17 -6.30 73.49 14.13 -5.48 73.27 14.66 -6.68 74.75 12.09 -7.61 75.29 11.46 -6.62 74.81 13.61 -5.57 75.86 14.01 3 0 16.63-999 ?-999 ?-999 ? O2 SO4 C 377 mTYR~B 18 -5.70 74.08 11.49 -5.01 73.70 12.12 -6.95 73.35 9.53 -7.52 73.87 8.58 -5.64 73.93 10.05 -4.47 73.04 9.64 3 0 18.88-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~B 19 -7.41 72.27 10.17 -6.90 72.04 10.99 -9.86 72.31 9.77 -10.72 72.19 8.91 -8.56 71.51 9.68 -8.70 70.21 10.46 2 0 21.04-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 20 -9.99 73.10 10.83 -9.20 73.10 11.45 -11.22 75.09 10.11 -12.28 75.62 9.80 -11.20 73.88 11.05 -11.28 74.32 12.52 3 0 18.40-999 ?-999 ?-999 ? O3 SO4 C 377 mALA~B 21 -10.05 75.54 9.65 -9.25 75.07 10.01 -10.35 76.12 7.28 -10.83 76.86 6.42 -10.02 76.64 8.68 -8.65 77.31 8.68 2 0 17.19-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS~B 22 -10.11 74.83 7.07 -9.77 74.35 7.87 -11.82 73.99 5.51 -12.28 74.08 4.36 -10.33 74.20 5.77 -9.58 72.87 5.75 2 0 20.91-999 ?-999 ?-999 ? O3 SO4 C 377 mASP~B 23 -12.57 73.72 6.59 -12.04 73.57 7.43 -14.60 75.08 6.49 -15.12 75.58 7.50 -14.03 73.65 6.52 -14.59 72.90 7.74 2 0 21.38-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 24 -14.49 75.71 5.33 -14.13 75.15 4.58 -16.30 77.37 5.57 -16.61 78.41 6.15 -14.86 77.10 5.17 -14.66 77.54 3.72 3 0 19.94-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU~B 25 -17.19 76.44 5.24 -16.81 75.62 4.82 -18.87 76.63 7.00 -19.70 77.39 7.50 -18.60 76.66 5.51 -19.44 75.61 4.79 2 0 21.35-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY~B 26 -18.15 75.77 7.71 -17.55 75.17 7.18 -17.65 76.96 9.81 -18.03 77.35 10.92 -18.24 75.73 9.16-999.99-999.99-999.99 1 0 19.76-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 27 -16.71 77.59 9.10 -16.54 77.17 8.21 -16.89 80.00 9.37 -16.84 80.95 10.15 -16.01 78.77 9.59 -14.70 78.93 8.80 3 0 16.37-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS~B 28 -17.70 79.96 8.32 -17.76 79.06 7.88 -19.23 81.90 8.91 -19.25 83.14 8.90 -18.42 81.14 7.85 -19.36 80.78 6.70 2 0 17.09-999 ?-999 ?-999 ? O3 SO4 C 377 mPRO~B 29 -19.92 81.19 9.82 -19.84 80.19 9.73 -19.93 82.70 11.86 -20.51 83.51 12.57 -20.71 81.87 10.85 -21.49 80.74 11.51 3 0 16.38-999 ?-999 ?-999 ? O3 SO4 C 377 mTYR~B 30 -18.62 82.52 11.93 -18.25 81.82 11.33 -17.08 84.45 12.13 -16.33 85.20 12.74 -17.81 83.33 12.85 -16.80 82.45 13.59 3 0 12.63-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 31 -17.30 84.56 10.82 -17.87 83.83 10.44 -17.79 86.76 9.89 -18.67 86.68 9.03 -16.75 85.66 10.02 -16.36 85.15 8.63 3 0 12.57-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS.B 32 -17.68 87.79 10.73 -16.84 87.78 11.27 -18.80 89.73 9.59 -19.83 90.34 9.35 -18.71 88.82 10.82 -18.49 89.67 12.07 2 0 12.55-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU.B 33 -17.71 89.82 8.83 -16.96 89.23 9.12 -17.99 89.97 6.38 -18.12 90.57 5.31 -17.66 90.72 7.68 -16.27 91.38 7.62 2 0 14.06-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^B 34 -18.14 88.65 6.49 -17.93 88.29 7.39 -20.07 87.54 5.43 -20.58 87.03 6.43 -18.57 87.83 5.36 -17.79 86.51 5.34 3 0 16.67-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU^B 35 -20.78 87.88 4.36 -20.23 88.25 3.61 -22.63 86.36 3.74 -23.63 85.77 4.16 -22.23 87.72 4.29 -22.85 88.82 3.42 2 0 19.75-999 ?-999 ?-999 ? O3 SO4 C 377 mSER^B 36 -21.84 85.86 2.79 -21.09 86.47 2.51 -20.77 83.89 1.80 -19.92 84.52 1.17 -22.08 84.55 2.22 -23.03 84.64 1.01 2 0 21.87-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU^B 37 -20.61 82.62 2.16 -21.32 82.27 2.77 -19.94 80.43 1.35 -20.33 79.64 2.22 -19.48 81.84 1.69 -18.39 81.78 2.76 3 0 21.80-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU^B 38 -19.90 80.12 0.06 -19.52 80.83 -0.53 -19.26 78.08 -1.15 -18.65 78.60 -2.09 -20.37 78.84 -0.42 -21.57 79.07 -1.35 2 0 25.14-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^B 39 -18.99 76.86 -0.71 -19.50 76.59 0.11 -18.74 75.44 -2.63 -19.69 74.67 -2.50 -18.04 76.00 -1.40 -17.57 74.83 -0.50 3 0 26.43-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^B 40 -18.29 75.84 -3.81 -17.46 76.40 -3.76 -18.45 74.15 -5.62 -19.09 73.54 -6.46 -18.96 75.48 -5.05 -18.80 76.60 -6.10 3 0 29.89-999 ?-999 ?-999 ? O3 SO4 C 377 mALA^B 41 -17.30 73.71 -5.13 -16.86 74.32 -4.47 -15.63 72.01 -4.60 -15.05 72.85 -3.90 -16.75 72.42 -5.53 -16.24 72.49 -6.97 2 0 31.29-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^B 42 -15.33 70.72 -4.59 -15.93 70.15 -5.15 -13.69 68.95 -4.51 -14.44 68.00 -4.75 -14.22 70.20 -3.81 -14.69 69.86 -2.39 2 0 30.83-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU^B 43 -12.40 68.96 -4.84 -11.88 69.73 -4.47 -10.46 67.50 -5.13 -9.43 68.10 -5.45 -11.81 67.92 -5.68 -11.65 68.44 -7.11 2 0 33.45-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY.B 44 -10.45 66.44 -4.32 -11.33 65.98 -4.21 -8.73 67.17 -2.80 -9.43 67.60 -1.87 -9.23 66.04 -3.67-999.99-999.99-999.99 1 0 33.25-999 ?-999 ?-999 ? O3 SO4 C 377 mALA.B 45 -7.54 67.67 -3.11 -7.17 67.35 -3.98 -7.14 70.07 -2.55 -6.36 70.95 -2.18 -6.85 68.61 -2.23 -5.34 68.36 -2.30 2 0 30.34-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^B 46 -8.25 70.33 -3.25 -8.80 69.54 -3.50 -10.05 72.04 -3.71 -10.89 71.19 -3.99 -8.57 71.70 -3.59 -7.84 72.12 -4.87 2 0 29.21-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^B 47 -10.34 73.32 -3.52 -9.54 73.91 -3.46 -11.90 75.06 -4.26 -10.95 75.80 -4.53 -11.69 73.81 -3.40 -11.98 74.17 -1.95 2 0 27.96-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^B 48 -13.13 75.27 -4.70 -13.74 74.48 -4.61 -14.70 77.08 -4.39 -15.60 76.32 -4.00 -13.55 76.55 -5.24 -14.01 76.39 -6.70 2 0 28.22-999 ?-999 ?-999 ? O3 SO4 C 377 mSER^B 49 -14.68 78.38 -4.09 -13.94 78.90 -4.51 -16.09 80.34 -3.66 -15.31 81.05 -4.28 -15.68 78.96 -3.20 -15.15 79.02 -1.76 2 0 25.75-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^B 50 -17.32 80.71 -3.34 -17.82 80.04 -2.80 -18.07 82.86 -2.51 -18.86 82.52 -1.63 -17.88 81.99 -3.76 -19.22 81.75 -4.47 2 0 25.71-999 ?-999 ?-999 ? O3 SO4 C 377 mTRP^B 51 -17.33 83.96 -2.41 -16.74 84.13 -3.20 -18.18 86.10 -1.54 -18.10 86.66 -2.63 -17.39 84.83 -1.24 -15.98 85.25 -0.78 3 0 22.47-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^B 52 -18.96 86.54 -0.55 -19.13 85.87 0.18 -19.22 88.55 0.79 -19.69 88.11 1.83 -19.50 87.89 -0.55 -21.01 87.90 -0.80 3 0 22.17-999 ?-999 ?-999 ? O3 SO4 C 377 mALA^B 53 -18.42 89.61 0.75 -18.13 89.88 -0.16 -18.59 91.72 1.94 -18.89 92.27 0.88 -18.03 90.31 1.96 -16.51 90.36 2.07 2 0 19.13-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^B 54 -18.76 92.30 3.12 -18.56 91.72 3.91 -18.12 94.56 3.79 -17.55 94.26 4.84 -19.19 93.68 3.19 -20.48 93.84 4.02 3 0 18.93-999 ?-999 ?-999 ? O3 SO4 C 377 mALA^B 55 -17.83 95.65 3.11 -18.26 95.70 2.20 -17.69 97.99 3.37 -17.99 98.30 2.22 -16.97 96.68 3.64 -15.62 96.65 2.93 2 0 18.28-999 ?-999 ?-999 ? O3 SO4 C 377 mMETB 56 -17.99 98.74 4.43 -17.81 98.30 5.31 -19.90 100.13 3.62 -20.22 101.07 2.89 -18.53 100.08 4.28 -17.56 100.94 3.48 2 0 19.89-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY.B 57 -20.71 99.10 3.87 -20.30 98.33 4.34 -22.39 98.55 2.08 -23.49 98.03 1.87 -22.10 99.16 3.44-999.99-999.99-999.99 1 0 21.97-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS^B 58 -21.43 98.60 1.16 -20.63 99.14 1.41 -20.78 96.63 -0.15 -19.79 96.48 0.57 -21.59 97.91 -0.12 -21.18 98.80 -1.30 2 0 23.94-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS^B 59 -21.21 95.69 -1.00 -21.93 95.99 -1.62 -19.57 94.18 -2.06 -19.62 94.77 -3.14 -20.65 94.36 -0.99 -21.77 93.32 -1.16 2 0 23.32-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^B 60 -18.57 93.37 -1.73 -18.54 93.12 -0.76 -17.71 91.40 -2.86 -17.76 90.67 -1.87 -17.61 92.91 -2.71 -16.18 93.27 -2.31 3 0 23.38-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^B 61 -17.75 90.93 -4.11 -17.60 91.64 -4.81 -16.86 88.93 -5.26 -16.37 89.54 -6.22 -18.00 89.53 -4.43 -19.29 89.39 -5.23 2 0 25.00-999 ?-999 ?-999 ? O3 SO4 C 377 mTRP^B 62 -16.43 87.72 -4.91 -16.84 87.33 -4.09 -15.50 85.54 -5.63 -16.06 84.97 -4.69 -15.42 87.06 -5.70 -14.02 87.54 -5.31 3 0 25.66-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU^B 63 -14.96 84.89 -6.64 -14.70 85.47 -7.41 -13.32 83.22 -6.21 -12.43 83.98 -6.56 -14.76 83.46 -6.63 -15.01 82.90 -8.02 3 0 27.09-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU^B 64 -13.10 82.16 -5.43 -13.91 81.60 -5.26 -11.43 80.40 -5.04 -12.25 79.51 -4.77 -11.78 81.88 -4.90 -11.70 82.29 -3.43 2 0 25.47-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 65 -10.20 80.15 -5.46 -9.67 80.95 -5.72 -8.66 78.64 -4.45 -7.70 79.41 -4.39 -9.70 78.79 -5.54 -9.07 78.54 -6.92 2 0 26.98-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 66 -8.85 77.66 -3.58 -9.72 77.17 -3.67 -7.24 75.95 -2.78 -7.95 74.98 -3.05 -7.83 77.34 -2.58 -8.39 77.50 -1.15 2 0 24.99-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 67 -5.92 75.88 -2.67 -5.47 76.77 -2.55 -4.73 74.32 -1.31 -4.03 75.11 -0.70 -5.19 74.62 -2.72 -3.95 74.73 -3.62 2 0 26.72-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^B 68 -5.13 73.15 -0.82 -5.62 72.57 -1.47 -3.69 71.78 0.60 -3.71 70.75 -0.08 -4.85 72.76 0.55 -6.09 72.11 1.16 3 0 25.51-999 ?-999 ?-999 ? O1 SO4 C 377 mASP^B 69 -2.67 72.10 1.39 -2.75 73.00 1.82 -1.65 70.54 3.00 -1.11 71.04 3.99 -1.54 71.21 1.62 -0.23 71.99 1.51 2 0 26.41-999 ?-999 ?-999 ? O1 SO4 C 377 mASP.B 70 -2.37 69.42 3.05 -2.71 69.12 2.16 -1.35 68.29 4.99 -1.26 68.32 6.22 -2.62 68.71 4.30 -3.47 67.47 4.03 2 0 26.59-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU.B 71 -0.36 67.89 4.20 -0.55 67.94 3.23 1.58 68.49 5.59 2.00 68.22 6.72 0.91 67.41 4.75 1.83 66.99 3.61 2 0 28.23-999 ?-999 ?-999 ? O1 SO4 C 377 mASN.B 72 1.68 69.71 5.06 1.20 69.84 4.19 1.59 71.83 6.40 2.12 72.84 6.87 2.45 70.75 5.75 3.44 71.39 4.78 2 0 25.56-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU.B 73 0.28 71.62 6.43 -0.01 70.78 5.96 -0.50 73.96 6.56 -0.29 74.91 7.31 -0.64 72.54 7.11 -0.38 72.55 8.62 3 0 22.42-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^B 74 -0.60 74.08 5.24 -0.68 73.21 4.76 -1.60 75.33 3.44 -2.01 74.25 3.00 -0.58 75.38 4.56 0.82 75.68 3.98 2 0 21.74-999 ?-999 ?-999 ? O1 SO4 C 377 mASN^B 75 -2.01 76.50 2.97 -1.62 77.29 3.43 -2.55 77.76 1.00 -1.87 78.68 1.46 -2.95 76.58 1.88 -4.38 76.72 2.46 2 0 22.22-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^B 76 -2.91 77.70 -0.27 -3.34 76.83 -0.53 -4.02 79.07 -1.88 -4.75 78.13 -2.22 -2.70 78.81 -1.18 -1.62 78.43 -2.20 2 0 23.43-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE^B 77 -4.35 80.35 -2.09 -3.67 81.00 -1.75 -5.39 81.86 -3.74 -4.43 82.62 -3.65 -5.60 80.73 -2.74 -6.62 81.16 -1.71 3 0 23.53-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE^B 78 -6.32 81.97 -4.68 -7.05 81.29 -4.61 -7.69 83.12 -6.28 -8.46 82.15 -6.30 -6.28 82.99 -5.71 -5.32 82.59 -6.83 3 0 25.44-999 ?-999 ?-999 ? O1 SO4 C 377 mSER^B 79 -8.04 84.33 -6.70 -7.34 85.04 -6.60 -9.18 84.69 -8.76 -8.43 85.56 -9.22 -9.35 84.56 -7.26 -9.98 85.82 -6.69 2 0 26.59-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO^B 80 -9.86 83.84 -9.53 -10.44 83.19 -9.03 -10.79 84.85 -11.58 -10.66 85.28 -12.73 -9.77 83.88 -10.99 -10.05 82.43 -11.38 3 0 30.40-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 81 -11.81 85.19 -10.79 -11.82 84.73 -9.90 -13.58 86.72 -10.05 -13.61 86.14 -8.96 -12.81 86.14 -11.23 -13.77 85.49 -12.23 2 0 30.62-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY^B 82 -14.22 87.86 -10.28 -14.19 88.18 -11.22 -14.56 90.02 -9.24 -14.18 90.54 -10.28 -14.89 88.54 -9.19-999.99-999.99-999.99 1 0 28.79-999 ?-999 ?-999 ? O3 SO4 C 377 mASP.B 83 -14.69 90.69 -8.10 -14.89 90.12 -7.30 -13.12 92.62 -7.97 -12.83 93.76 -8.33 -14.56 92.14 -8.06 -15.37 92.70 -6.88 2 0 27.61-999 ?-999 ?-999 ? O3 SO4 C 377 mPHE.B 84 -12.22 91.78 -7.46 -12.59 90.91 -7.14 -10.14 91.77 -8.73 -10.48 90.75 -9.33 -10.80 92.15 -7.40 -10.09 91.42 -6.26 3 0 26.21-999 ?-999 ?-999 ? O1 SO4 C 377 mASP.B 85 -9.17 92.57 -9.16 -9.11 93.44 -8.68 -7.39 91.08 -9.78 -7.06 90.14 -10.51 -8.30 92.19 -10.27 -7.44 93.37 -10.73 2 0 28.83-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^B 86 -6.97 91.20 -8.52 -7.28 92.03 -8.06 -6.57 90.00 -6.46 -6.87 90.97 -5.76 -6.14 90.18 -7.90 -4.67 90.60 -7.96 2 0 26.42-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR^B 87 -6.64 88.75 -6.03 -6.47 88.06 -6.73 -6.34 87.08 -4.35 -6.91 86.06 -4.72 -6.93 88.45 -4.65 -8.44 88.44 -4.43 3 0 23.26-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 88 -5.19 87.07 -3.68 -4.89 87.97 -3.36 -3.55 85.92 -2.26 -3.20 87.02 -1.79 -4.46 85.83 -3.47 -3.64 85.48 -4.71 2 0 22.65-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY^B 89 -3.15 84.76 -1.77 -3.49 83.94 -2.24 -2.17 83.32 -0.04 -2.42 82.32 -0.70 -2.29 84.71 -0.61-999.99-999.99-999.99 1 0 20.60-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^B 90 -1.79 83.25 1.22 -1.69 84.13 1.69 -2.07 82.02 3.24 -1.99 83.05 3.89 -1.56 81.97 1.82 -0.05 81.65 1.80 2 0 19.63-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^B 91 -2.64 80.90 3.68 -2.93 80.28 2.96 -1.74 79.63 5.52 -1.57 78.60 4.87 -2.81 80.63 5.10 -4.16 79.98 5.37 3 0 17.32-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^B 92 -1.02 79.92 6.59 -1.18 80.83 6.98 -0.33 78.76 8.62 -0.78 79.69 9.31 -0.07 78.95 7.13 1.40 79.41 6.91 3 0 17.81-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE^B 93 -0.06 77.56 9.10 0.31 76.91 8.43 0.98 76.69 11.14 1.42 75.58 10.86 -0.29 77.22 10.49 -1.41 76.20 10.56 3 0 17.12-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^B 94 1.56 77.51 12.01 1.01 78.31 12.26 2.81 76.84 14.01 1.99 77.35 14.77 2.88 77.25 12.55 3.75 78.50 12.40 3 0 17.79-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO^B 95 3.68 75.90 14.44 4.32 75.55 13.75 4.26 76.57 16.69 5.40 76.98 16.47 3.66 75.46 15.83 4.54 74.21 15.83 3 0 18.86-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 96 3.49 77.05 17.65 2.55 76.72 17.64 3.77 77.44 20.01 2.68 77.61 20.58 4.02 77.99 18.62 3.36 79.35 18.48 2 0 16.80-999 ?-999 ?-999 ? O2 SO4 C 377 mGLY.B 97 4.79 76.78 20.56 5.65 76.82 20.05 3.53 75.02 21.61 3.59 74.19 20.70 4.61 76.06 21.80-999.99-999.99-999.99 1 0 18.54-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU.B 98 2.52 75.08 22.47 2.57 75.85 23.11 0.41 74.45 21.41 -0.47 73.64 21.10 1.45 74.10 22.47 0.81 74.04 23.86 2 0 18.34-999 ?-999 ?-999 ? O2 SO4 C 377 mGLY^B 99 0.51 75.65 20.84 1.35 76.15 21.03 -0.19 76.44 18.59 0.86 76.02 18.12 -0.58 76.15 20.02-999.99-999.99-999.99 1 0 15.47-999 ?-999 ?-999 ? O2 SO4 C 377 mTHR^B 100 -1.05 77.18 17.89 -1.88 77.44 18.39 -0.59 79.07 16.36 -1.40 79.86 16.85 -0.78 77.56 16.52 -1.92 77.12 15.58 2 0 14.69-999 ?-999 ?-999 ? O2 SO4 C 377 mARG^B 101 0.48 79.46 15.69 1.18 78.76 15.57 0.11 80.78 13.72 0.78 80.22 12.84 0.59 80.81 15.17 2.03 81.29 15.22 2 0 12.98-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^B 102 -1.05 81.38 13.48 -1.49 81.79 14.28 -1.20 82.69 11.43 -1.32 83.79 11.97 -1.63 81.41 12.14 -3.16 81.38 12.19 3 0 12.53-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^B 103 -0.70 82.53 10.21 -0.67 81.58 9.90 -1.08 83.74 8.13 -1.14 82.79 7.35 -0.26 83.66 9.41 1.24 83.54 9.00 3 0 13.38-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^B 104 -1.71 84.89 7.91 -1.57 85.59 8.61 -1.98 86.21 5.90 -1.91 87.35 6.36 -2.54 85.07 6.73 -3.98 85.38 7.12 3 0 13.83-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^B 105 -1.57 85.89 4.68 -1.69 84.92 4.45 -1.88 87.07 2.57 -2.31 86.10 1.95 -0.98 86.88 3.79 0.40 86.43 3.31 2 0 16.38-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^B 106 -2.14 88.33 2.23 -1.64 89.01 2.76 -2.52 89.74 0.27 -2.27 90.86 0.71 -3.09 88.66 1.18 -4.42 89.14 1.79 3 0 17.89-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^B 107 -2.32 89.39 -1.00 -2.39 88.42 -1.19 -3.31 90.63 -2.83 -3.90 89.69 -3.37 -2.03 90.39 -2.01 -0.87 89.93 -2.92 2 0 21.11-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR^B 108 -3.76 91.87 -2.89 -3.18 92.54 -2.41 -4.79 93.40 -4.52 -3.92 94.24 -4.30 -4.99 92.20 -3.60 -6.11 92.51 -2.61 3 0 22.24-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^B 109 -5.62 93.48 -5.55 -6.18 92.66 -5.70 -7.15 94.96 -6.67 -7.90 94.08 -7.11 -5.69 94.68 -6.36 -4.89 94.51 -7.65 2 0 25.20-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU.B 110 -7.56 96.19 -6.42 -6.83 96.80 -6.09 -8.92 97.90 -7.42 -8.60 98.96 -6.87 -8.93 96.61 -6.62 -9.56 96.89 -5.27 3 0 25.86-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR.B 111 -9.27 97.85 -8.70 -9.47 96.93 -9.05 -10.62 99.85 -9.20 -11.73 99.33 -9.29 -9.35 99.07 -9.49 -9.27 98.80 -11.00 2 0 29.28-999 ?-999 ?-999 ? O1 SO4 C 377 mILE.B 112 -10.43 101.12 -8.84 -9.47 101.39 -8.84 -11.47 103.25 -9.40 -10.50 104.00 -9.40 -11.52 102.02 -8.49 -11.39 102.46 -7.02 3 0 29.58-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO.B 113 -12.53 103.47 -10.19 -13.28 102.80 -10.11 -12.30 105.93 -10.34 -12.93 106.19 -9.33 -12.55 104.62 -11.10 -13.95 104.55 -11.73 3 0 33.14-999 ?-999 ?-999 ? O1 SO4 C 377 mILE.B 114 -11.34 106.73 -10.81 -10.84 106.32 -11.57 -10.42 108.15 -8.85 -9.40 108.83 -8.66 -11.06 108.07 -10.25 -12.33 108.92 -10.21 3 0 33.79-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE.B 115 -11.03 107.48 -7.87 -11.74 106.86 -8.19 -9.65 106.62 -5.92 -9.31 106.65 -4.74 -10.66 107.65 -6.46 -11.93 107.62 -5.59 3 0 30.35-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.B 116 -9.17 105.73 -6.78 -9.48 105.84 -7.72 -6.98 105.16 -5.64 -6.47 104.46 -4.76 -8.24 104.70 -6.34-999.99-999.99-999.99 1 0 28.51-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.B 117 -6.46 106.32 -6.01 -6.94 106.79 -6.75 -5.57 107.54 -4.05 -4.81 107.42 -3.08 -5.27 106.83 -5.36-999.99-999.99-999.99 1 0 28.82-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU.B 118 -6.67 108.29 -4.01 -7.23 108.25 -4.83 -7.38 108.22 -1.63 -7.26 108.64 -0.49 -7.00 109.08 -2.84 -8.14 110.04 -3.18 3 0 28.12-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~B 119 -7.83 107.00 -1.89 -7.81 106.73 -2.85 -7.47 104.93 -0.56 -7.86 104.05 0.20 -8.32 106.16 -0.80 -9.76 105.74 -1.07 3 0 24.73-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~B 120 -6.30 104.87 -1.18 -6.08 105.68 -1.72 -5.31 103.31 0.41 -5.35 102.13 0.77 -5.43 103.70 -1.06 -4.03 104.01 -1.63 2 0 23.51-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~B 121 -5.18 104.32 1.25 -5.32 105.23 0.85 -6.06 103.55 3.41 -5.91 102.71 4.30 -4.86 104.11 2.65 -4.39 105.43 3.27 2 0 20.83-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~B 122 -7.26 104.00 3.04 -7.24 104.69 2.32 -8.86 102.09 3.14 -9.35 101.27 3.91 -8.48 103.49 3.64 -9.63 104.46 3.41 3 0 19.61-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~B 123 -8.65 101.81 1.85 -8.34 102.59 1.31 -7.89 99.46 1.96 -8.24 98.30 2.19 -8.85 100.46 1.32 -8.66 100.40 -0.22 3 0 19.81-999 ?-999 ?-999 ? O1 SO4 C 377 mGLN~B 124 -6.68 99.92 2.25 -6.51 100.87 1.97 -6.15 98.72 4.31 -6.10 97.56 4.70 -5.68 99.09 2.93 -4.34 99.82 3.05 2 0 17.71-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~B 125 -6.59 99.73 5.06 -6.62 100.62 4.61 -8.16 98.52 6.47 -8.21 97.63 7.32 -6.99 99.49 6.43 -7.38 100.80 7.10 2 0 14.90-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~B 126 -9.10 98.69 5.54 -8.94 99.46 4.92 -9.81 96.37 5.15 -10.21 95.44 5.84 -10.26 97.80 5.46 -11.25 98.31 4.39 3 0 15.16-999 ?-999 ?-999 ? O1 SO4 C 377 mMETB 127 -8.97 96.20 4.13 -8.76 97.02 3.61 -7.77 94.27 5.09 -8.07 93.15 5.49 -8.43 94.88 3.84 -7.42 94.96 2.70 2 0 15.28-999 ?-999 ?-999 ? O1 SO4 C 377 mGLN~B 128 -6.89 95.04 5.71 -6.70 95.91 5.24 -7.24 94.16 8.01 -6.97 93.18 8.71 -6.25 94.65 6.95 -5.48 95.84 7.52 2 0 12.21-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~B 129 -8.38 94.84 8.14 -8.50 95.57 7.47 -10.09 93.25 8.81 -10.55 92.50 9.67 -9.34 94.51 9.18 -10.33 95.67 9.38 2 0 10.30-999 ?-999 ?-999 ? O1 SO4 C 377 mASN~B 130 -10.21 93.01 7.51 -9.81 93.72 6.93 -10.10 90.56 7.36 -10.68 89.62 7.89 -10.87 91.82 6.99 -10.98 91.93 5.48 2 0 12.17-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~B 131 -8.80 90.53 7.08 -8.44 91.36 6.68 -7.78 89.11 8.85 -7.58 87.97 9.30 -8.02 89.33 7.36 -6.66 89.37 6.64 3 0 11.27-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~B 132 -7.81 90.18 9.62 -7.93 91.05 9.15 -8.93 89.50 11.72 -8.84 88.73 12.68 -7.67 90.05 11.06 -7.30 91.38 11.67 2 0 7.49-999 ?-999 ?-999 ? O1 SO4 C 377 mSER~B 133 -10.10 89.88 11.21 -10.03 90.54 10.46 -11.60 87.97 11.11 -12.40 87.18 11.62 -11.35 89.34 11.73 -12.52 90.28 11.40 2 0 7.62-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 134 -10.92 87.71 10.00 -10.46 88.51 9.61 -10.16 85.44 10.41 -10.59 84.30 10.59 -10.86 86.38 9.43 -10.09 86.42 8.11 3 0 10.48-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 135 -9.10 85.92 11.05 -8.88 86.87 10.83 -8.97 85.01 13.36 -8.74 84.04 14.09 -8.33 85.11 11.99 -6.92 85.65 12.14 3 0 8.71-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~B 136 -9.76 86.01 13.74 -9.88 86.73 13.05 -11.60 85.12 15.03 -11.93 84.47 16.01 -10.36 86.02 15.06 -10.75 87.44 15.47 2 0 5.96-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY~B 137 -12.26 85.08 13.89 -11.90 85.68 13.17 -12.97 82.79 13.56 -13.76 81.87 13.76 -13.42 84.23 13.72-999.99-999.99-999.99 1 0 9.07-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 138 -11.70 82.59 13.19 -11.19 83.41 12.93 -10.93 80.82 14.63 -11.36 79.74 15.03 -11.14 81.25 13.19 -9.81 81.16 12.42 3 0 10.96-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU~B 139 -10.26 81.66 15.42 -9.96 82.51 14.99 -11.35 81.01 17.51 -11.45 80.11 18.33 -10.02 81.31 16.82 -9.30 82.43 17.57 2 0 9.34-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU~B 140 -12.39 81.77 17.15 -12.18 82.45 16.44 -14.34 80.29 17.31 -15.05 79.65 18.08 -13.70 81.60 17.75 -14.60 82.78 17.39 2 0 9.88-999 ?-999 ?-999 ? O3 SO4 C 377 mARG~B 141 -14.09 79.89 16.06 -13.57 80.54 15.51 -13.87 77.53 16.42 -14.50 76.56 16.84 -14.56 78.60 15.58 -14.18 78.40 14.11 2 0 13.33-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL~B 142 -12.58 77.73 16.64 -12.26 78.63 16.35 -12.00 76.49 18.72 -11.91 75.35 19.18 -11.72 76.72 17.24 -10.23 77.09 17.07 3 0 13.96-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~B 143 -12.34 77.54 19.46 -12.32 78.42 18.97 -14.03 76.65 20.98 -14.17 75.72 21.77 -12.71 77.39 20.86 -12.83 78.76 21.55 3 0 13.46-999 ?-999 ?-999 ? O2 SO4 C 377 mALA~B 144 -15.01 77.07 20.18 -14.78 77.84 19.59 -16.06 74.93 19.93 -16.31 74.10 20.79 -16.29 76.41 20.20 -17.20 77.01 19.16 2 0 15.64-999 ?-999 ?-999 ? O3 SO4 C 377 mALA~B 145 -15.57 74.60 18.74 -15.32 75.38 18.16 -14.51 72.41 19.28 -14.42 71.19 19.17 -15.40 73.21 18.33 -14.86 73.13 16.90 2 0 18.21-999 ?-999 ?-999 ? O3 SO4 C 377 mSER.B 146 -13.83 73.10 20.20 -13.96 74.09 20.16 -13.71 72.13 22.50 -13.13 71.55 23.42 -12.98 72.42 21.18 -11.72 73.25 21.45 2 0 18.25-999 ?-999 ?-999 ? O2 SO4 C 377 mSER.B 147 -14.98 72.53 22.56 -15.31 72.93 21.71 -15.08 72.89 25.04 -13.94 73.38 24.93 -15.79 72.42 23.77 -16.27 70.97 23.94 2 0 19.52-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO.C 2 -27.80 107.56 15.82 -27.78 108.54 16.04 -27.82 105.24 16.73 -27.44 105.67 17.82 -27.82 106.13 15.49 -26.58 105.93 14.63 3 0 24.50-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 3 -28.23 103.99 16.55 -28.38 103.74 15.60 -27.72 101.76 17.44 -27.61 101.29 16.31 -28.44 103.08 17.67 -29.94 102.81 17.86 2 0 23.00-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^C 4 -27.22 101.18 18.53 -27.26 101.74 19.35 -27.09 99.07 19.77 -27.26 99.66 20.84 -26.68 99.82 18.51 -25.13 99.84 18.39 3 0 19.77-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^C 5 -27.27 97.75 19.65 -27.21 97.41 18.71 -26.89 95.54 20.67 -26.96 94.90 19.62 -27.52 96.91 20.81 -29.02 96.76 21.07 2 0 19.42-999 ?-999 ?-999 ? O3 SO4 C 377 mALA^C 6 -26.25 95.10 21.74 -26.22 95.75 22.50 -26.33 92.98 22.89 -26.79 93.53 23.89 -25.64 93.79 21.79 -24.15 93.90 22.08 2 0 16.91-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU^C 7 -26.41 91.68 22.68 -25.99 91.38 21.83 -26.16 89.57 23.82 -25.67 89.01 22.83 -27.06 90.79 23.63 -28.42 90.35 23.08 2 0 18.34-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^C 8 -25.94 89.17 25.07 -26.42 89.70 25.77 -25.44 87.26 26.58 -25.76 87.83 27.62 -25.06 88.04 25.33 -23.62 88.52 25.46 2 0 17.12-999 ?-999 ?-999 ? O3 SO4 C 377 mTYR^C 9 -25.37 85.94 26.46 -25.08 85.63 25.55 -24.42 84.70 28.34 -23.40 84.31 27.78 -25.68 85.03 27.55 -26.31 83.72 27.01 3 0 19.21-999 ?-999 ?-999 ? O3 SO4 C 377 mILE^C 10 -24.49 84.88 29.66 -25.37 85.23 29.98 -23.76 83.59 31.62 -24.70 83.83 32.38 -23.35 84.58 30.52 -22.80 85.87 31.20 3 0 19.06-999 ?-999 ?-999 ? O3 SO4 C 377 mPRO.C 11 -23.04 82.47 31.71 -22.29 82.43 31.04 -22.96 81.79 34.13 -21.94 81.37 34.67 -23.30 81.41 32.70 -22.43 80.26 32.21 3 0 21.51-999 ?-999 ?-999 ? O2 SO4 C 377 mALA.C 12 -23.83 82.58 34.74 -24.62 82.84 34.19 -24.86 83.83 36.54 -25.48 84.51 35.72 -23.64 83.02 36.11 -22.37 83.88 36.22 2 0 23.31-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO~C 13 -25.23 83.75 37.82 -24.68 83.17 38.41 -26.30 86.02 37.97 -25.24 86.63 38.11 -26.40 84.52 38.26 -26.49 84.23 39.77 3 0 26.31-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO~C 14 -27.43 86.63 37.57 -28.21 86.01 37.50 -26.89 89.01 38.27 -26.26 90.00 37.89 -27.53 88.06 37.24 -29.03 88.28 37.11 3 0 25.88-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU~C 15 -27.05 88.72 39.56 -27.59 87.89 39.74 -24.95 89.60 40.50 -24.32 90.63 40.73 -26.47 89.56 40.59 -26.89 89.05 41.97 2 0 27.47-999 ?-999 ?-999 ? O2 SO4 C 377 mARG~C 16 -24.37 88.45 40.15 -25.01 87.70 39.99 -22.42 89.00 38.77 -21.42 89.71 38.78 -22.93 88.32 40.03 -22.55 86.83 40.00 2 0 24.78-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL~C 17 -23.12 88.79 37.67 -23.91 88.19 37.77 -22.85 90.90 36.57 -21.98 91.67 36.16 -22.70 89.40 36.43 -23.54 88.87 35.28 3 0 21.86-999 ?-999 ?-999 ? O2 SO4 C 377 mTYR~C 18 -23.95 91.32 37.19 -24.55 90.60 37.52 -23.10 93.40 38.16 -22.67 94.49 37.83 -24.21 92.75 37.35 -25.56 92.96 38.05 3 0 23.56-999 ?-999 ?-999 ? O4 SO4 C 377 mARG~C 19 -22.65 92.72 39.22 -23.04 91.80 39.31 -20.28 93.37 39.54 -19.53 94.29 39.81 -21.68 93.29 40.14 -21.61 92.47 41.42 2 0 24.19-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU~C 20 -19.94 92.38 38.74 -20.63 91.66 38.64 -18.60 93.42 36.94 -17.54 93.92 36.60 -18.66 92.37 38.06 -18.39 90.97 37.53 3 0 20.81-999 ?-999 ?-999 ? O4 SO4 C 377 mALA~C 21 -19.75 93.77 36.38 -20.56 93.30 36.74 -19.67 96.16 35.96 -19.21 97.11 35.32 -19.77 94.78 35.33 -21.06 94.65 34.50 2 0 19.32-999 ?-999 ?-999 ? O4 SO4 C 377 mLYS~C 22 -20.08 96.26 37.22 -20.35 95.39 37.64 -18.72 97.96 38.36 -18.41 99.15 38.45 -20.11 97.54 37.91 -21.05 97.46 39.12 2 0 22.12-999 ?-999 ?-999 ? O4 SO4 C 377 mASP~C 23 -17.87 96.97 38.64 -18.27 96.05 38.65 -15.74 97.42 37.57 -15.10 96.50 37.05 -16.46 97.24 38.90 -15.81 96.11 39.69 2 0 21.19-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU~C 24 -15.86 98.62 37.03 -16.31 99.29 37.62 -13.87 98.73 35.60 -13.37 98.24 34.61 -15.38 98.92 35.69 -15.76 100.36 35.33 3 0 18.49-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU~C 25 -13.15 99.08 36.66 -13.68 99.39 37.45 -11.23 97.55 36.58 -10.21 97.22 35.97 -11.70 99.01 36.60 -11.08 99.78 37.78 2 0 18.25-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY~C 26 -12.01 96.68 37.23 -12.78 97.07 37.72 -12.10 94.66 35.85 -11.55 93.65 35.42 -11.70 95.26 37.19-999.99-999.99-999.99 1 0 17.76-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU~C 27 -13.05 95.30 35.19 -13.39 96.12 35.64 -12.53 95.21 32.83 -12.38 94.51 31.83 -13.55 94.83 33.90 -14.90 95.48 33.61 3 0 15.08-999 ?-999 ?-999 ? O4 SO4 C 377 mLYS~C 28 -11.82 96.30 33.08 -11.86 96.60 34.03 -10.05 96.09 31.28 -9.96 96.20 30.05 -11.04 96.97 32.06 -10.30 98.18 32.68 2 0 13.25-999 ?-999 ?-999 ? O4 SO4 C 377 mPRO~C 29 -9.31 95.21 31.98 -9.48 95.21 32.97 -8.89 93.32 30.33 -8.14 92.71 29.58 -8.33 94.33 31.32 -7.63 93.64 32.49 3 0 11.49-999 ?-999 ?-999 ? O4 SO4 C 377 mTYR~C 30 -10.20 93.12 30.34 -10.70 93.65 31.02 -11.48 92.91 28.22 -12.04 92.28 27.32 -10.83 92.19 29.41 -11.87 91.32 30.14 3 0 9.67-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU~C 31 -11.41 94.24 28.23 -10.97 94.62 29.04 -10.80 95.41 26.15 -10.06 96.36 26.37 -11.92 95.06 27.13 -12.53 96.35 27.67 3 0 8.50-999 ?-999 ?-999 ? O4 SO4 C 377 mLYS.C 32 -10.68 94.65 25.06 -11.46 94.06 24.88 -9.44 96.01 23.41 -8.36 96.44 22.98 -9.49 94.72 24.23 -9.42 93.51 23.30 2 0 -5.08-999 ?-999 ?-999 ? O4 SO4 C 377s mGLU.C 33 -10.60 96.63 23.22 -11.38 96.21 23.67 -10.62 99.09 23.27 -10.65 100.22 22.77 -10.68 97.83 22.40 -11.96 97.75 21.57 2 0 6.64-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 34 -10.49 98.87 24.57 -10.51 97.91 24.84 -8.91 100.08 26.00 -8.34 99.12 26.48 -10.35 99.97 25.51 -11.29 99.78 26.70 3 0 9.79-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 35 -8.34 101.28 25.88 -8.96 101.99 25.55 -6.79 102.05 27.62 -5.78 101.80 28.29 -6.94 101.51 26.21 -6.34 102.50 25.22 2 0 11.30-999 ?-999 ?-999 ? O4 SO4 C 377 mSER^C 36 -7.78 102.82 28.07 -8.51 102.97 27.40 -9.21 103.57 29.93 -10.05 104.18 29.27 -7.78 103.38 29.41 -7.04 104.72 29.42 2 0 14.65-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU^C 37 -9.48 103.04 31.12 -8.75 102.48 31.51 -10.47 103.61 33.23 -10.06 102.74 33.99 -10.74 103.28 31.78 -11.65 102.05 31.68 3 0 16.38-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 38 -10.68 104.86 33.62 -11.01 105.48 32.91 -11.74 105.77 35.64 -12.39 106.67 35.10 -10.44 105.27 35.01 -9.40 106.40 35.09 2 0 20.03-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 39 -12.10 105.20 36.79 -11.57 104.40 37.05 -12.73 107.01 38.31 -11.88 106.95 39.20 -13.19 105.75 37.58 -13.73 104.72 38.59 3 0 22.75-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 40 -13.28 108.15 37.90 -14.02 108.03 37.24 -13.61 109.80 39.67 -13.14 110.57 40.51 -12.84 109.46 38.39 -13.10 110.56 37.33 3 0 25.65-999 ?-999 ?-999 ? O4 SO4 C 377 mALA^C 41 -14.81 109.22 39.78 -15.06 108.67 38.98 -16.57 108.15 41.12 -16.93 107.50 40.14 -15.65 109.36 40.96 -16.50 110.64 40.84 2 0 28.09-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 42 -16.92 107.84 42.36 -16.34 108.26 43.07 -18.75 107.35 43.96 -18.12 107.75 44.94 -18.04 106.96 42.66 -17.59 105.49 42.74 2 0 28.76-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 43 -20.07 107.25 43.95 -20.47 106.87 43.12 -22.25 107.03 45.06 -23.06 107.33 44.18 -20.86 107.67 45.10 -20.98 109.20 45.10 2 0 32.07-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY.C 44 -22.51 106.15 46.03 -21.78 106.02 46.70 -24.14 104.77 44.74 -23.53 103.76 44.36 -23.78 105.45 46.06-999.99-999.99-999.99 1 0 33.10-999 ?-999 ?-999 ? O4 SO4 C 377 mALA.C 45 -25.13 105.32 44.05 -25.53 106.14 44.47 -24.76 105.28 41.59 -24.96 104.83 40.47 -25.57 104.76 42.78 -27.05 105.05 42.59 2 0 31.25-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 46 -23.85 106.22 41.84 -23.69 106.41 42.81 -21.67 106.61 40.56 -20.91 106.52 41.51 -23.16 106.91 40.75 -23.34 108.43 40.89 2 0 29.49-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR^C 47 -21.27 106.47 39.29 -22.02 106.34 38.64 -19.69 107.60 37.87 -20.57 107.83 37.05 -19.87 106.50 38.91 -19.41 105.17 38.25 2 0 26.41-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 48 -18.56 108.29 37.90 -18.09 108.27 38.79 -16.78 108.30 36.28 -15.93 107.99 37.10 -18.06 108.98 36.72 -17.78 110.46 37.02 2 0 25.66-999 ?-999 ?-999 ? O4 SO4 C 377 mSER^C 49 -16.65 108.04 34.99 -17.42 108.30 34.42 -14.93 108.08 33.20 -15.69 108.72 32.48 -15.43 107.41 34.49 -15.66 105.90 34.27 2 0 22.22-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 50 -13.64 107.94 32.95 -13.14 107.42 33.64 -12.54 107.37 30.88 -11.71 106.55 31.29 -12.99 108.52 31.77 -11.79 109.36 32.20 2 0 20.70-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^C 51 -13.10 107.29 29.67 -13.74 108.03 29.47 -11.85 106.71 27.63 -11.95 107.85 27.18 -12.77 106.21 28.73 -14.04 105.67 28.07 3 0 17.16-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 52 -10.94 105.85 27.20 -10.81 105.07 27.81 -10.24 104.74 25.18 -9.65 103.75 25.61 -10.20 106.04 25.96 -8.72 106.38 26.21 3 0 15.25-999 ?-999 ?-999 ? O4 SO4 C 377 mALA^C 53 -10.94 104.74 24.05 -11.31 105.63 23.81 -10.39 103.72 21.94 -10.14 104.84 21.51 -11.12 103.54 23.25 -12.61 103.30 22.99 2 0 12.20-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 54 -10.03 102.61 21.30 -10.20 101.76 21.79 -10.32 102.05 18.93 -10.84 100.95 19.11 -9.44 102.68 19.98 -8.05 102.02 19.92 3 0 10.63-999 ?-999 ?-999 ? O4 SO4 C 377 mALA^C 55 -10.50 102.77 17.83 -10.14 103.70 17.88 -10.36 102.71 15.47 -10.17 103.91 15.27 -11.17 102.24 16.66 -12.59 102.77 16.58 2 0 11.06-999 ?-999 ?-999 ? O4 SO4 C 377 mMETC 56 -9.87 101.75 14.69 -10.00 100.82 15.03 -7.93 102.89 13.66 -7.59 103.76 12.85 -9.19 102.07 13.44 -10.14 102.84 12.52 2 0 11.98-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY.C 57 -7.23 102.64 14.76 -7.67 102.05 15.44 -5.85 104.57 15.61 -4.84 104.90 16.23 -5.90 103.21 14.92-999.99-999.99-999.99 1 0 12.45-999 ?-999 ?-999 ? O4 SO4 C 377 mLYS^C 58 -6.92 105.35 15.51 -7.63 105.03 14.88 -7.93 106.43 17.50 -8.87 105.65 17.49 -7.01 106.58 16.29 -7.50 107.75 15.42 2 0 14.99-999 ?-999 ?-999 ? O4 SO4 C 377 mLYS^C 59 -7.63 107.19 18.55 -6.89 107.84 18.40 -9.57 107.99 19.92 -9.58 109.11 19.41 -8.36 107.05 19.79 -7.40 107.25 20.97 2 0 14.93-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 60 -10.59 107.50 20.62 -10.44 106.56 20.93 -11.94 108.34 22.42 -11.90 107.32 23.10 -11.80 108.25 20.90 -13.03 107.52 20.32 3 0 16.54-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 61 -12.08 109.57 22.94 -12.21 110.29 22.26 -13.36 110.42 24.86 -13.87 111.34 24.24 -12.06 109.80 24.38 -10.91 110.74 24.72 2 0 18.60-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^C 62 -13.91 109.90 25.96 -13.49 109.07 26.30 -15.14 110.35 28.08 -14.52 109.45 28.64 -15.06 110.55 26.57 -16.36 110.08 25.90 3 0 20.70-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU^C 63 -15.89 111.22 28.73 -16.19 112.00 28.19 -17.64 110.46 30.15 -18.48 110.82 29.33 -16.23 111.02 30.12 -16.16 112.36 30.87 3 0 22.86-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 64 -17.88 109.56 31.10 -17.14 109.45 31.76 -19.69 108.85 32.57 -18.98 108.60 33.54 -19.14 108.82 31.15 -18.88 107.37 30.72 2 0 22.81-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 65 -20.98 109.17 32.69 -21.41 109.49 31.84 -22.52 107.82 33.93 -23.35 107.67 33.04 -21.67 109.07 33.97 -22.56 110.29 34.18 2 0 25.71-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 66 -22.33 106.92 34.89 -21.54 107.09 35.48 -24.02 105.83 36.33 -23.47 106.08 37.40 -23.24 105.79 35.03 -22.50 104.45 34.89 2 0 25.22-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 67 -25.33 105.62 36.22 -25.65 105.59 35.27 -26.49 103.96 37.53 -26.99 103.31 36.60 -26.21 105.44 37.37 -27.54 106.15 37.17 2 0 28.29-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^C 68 -26.18 103.43 38.70 -25.82 104.08 39.37 -27.59 101.77 39.80 -27.80 102.40 40.84 -26.35 102.02 38.97 -25.10 101.48 39.66 3 0 27.99-999 ?-999 ?-999 ? O4 SO4 C 377 mASP^C 69 -28.43 100.85 39.32 -28.18 100.49 38.43 -29.40 99.04 40.65 -29.65 98.04 39.99 -29.62 100.43 40.06 -30.84 100.42 39.13 2 0 30.43-999 ?-999 ?-999 ? O4 SO4 C 377 mASP.C 70 -28.94 99.00 41.89 -28.88 99.90 42.33 -29.76 96.84 42.77 -29.66 95.63 42.68 -28.56 97.74 42.52 -27.83 98.00 43.85 2 0 30.81-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU.C 71 -30.91 97.45 43.08 -30.84 98.45 43.13 -32.56 95.87 42.11 -32.82 94.67 42.26 -32.14 96.70 43.31 -33.28 97.65 43.68 2 0 33.66-999 ?-999 ?-999 ? O4 SO4 C 377 mASN.C 72 -32.65 96.49 40.94 -32.36 97.45 40.93 -32.07 95.31 38.78 -32.40 94.80 37.71 -33.13 95.76 39.78 -34.23 96.55 39.03 2 0 31.97-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU.C 73 -30.80 95.48 39.14 -30.68 95.97 40.00 -29.72 95.64 36.93 -29.65 94.96 35.91 -29.69 94.99 38.31 -29.76 93.46 38.16 3 0 28.32-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 74 -29.85 96.96 36.91 -30.01 97.37 37.81 -28.86 98.94 35.88 -28.59 99.35 37.01 -29.76 97.73 35.67 -31.15 98.19 35.22 2 0 27.18-999 ?-999 ?-999 ? O4 SO4 C 377 mASN^C 75 -28.39 99.50 34.78 -28.62 99.03 33.93 -28.00 101.64 33.73 -28.45 101.17 32.68 -27.59 100.71 34.87 -26.09 100.36 34.80 2 0 25.84-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 76 -27.84 102.93 33.94 -27.62 103.18 34.88 -26.72 104.75 32.76 -26.09 105.07 33.78 -27.99 103.90 32.86 -29.21 104.79 33.15 2 0 26.33-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE^C 77 -26.33 105.11 31.55 -26.91 104.79 30.80 -25.30 106.98 30.30 -26.11 106.83 29.37 -25.13 105.92 31.37 -23.92 105.03 31.04 3 0 24.57-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE^C 78 -24.55 108.06 30.43 -24.00 108.09 31.27 -23.19 109.83 29.49 -22.55 109.86 30.54 -24.53 109.11 29.43 -25.69 110.09 29.66 3 0 25.33-999 ?-999 ?-999 ? O4 SO4 C 377 mSER^C 79 -22.76 110.40 28.36 -23.34 110.23 27.56 -21.85 112.67 28.29 -22.46 113.13 27.34 -21.54 111.19 28.35 -20.68 110.84 27.15 2 0 24.68-999 ?-999 ?-999 ? O4 SO4 C 377 mPRO^C 80 -21.44 113.43 29.32 -20.96 112.93 30.04 -20.62 115.64 28.60 -20.82 116.81 28.26 -21.69 114.87 29.37 -21.64 115.19 30.86 3 0 28.02-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 81 -19.49 114.99 28.33 -19.43 114.07 28.71 -17.44 114.59 27.02 -17.26 113.52 27.61 -18.43 115.61 27.55 -17.69 116.66 28.39 2 0 26.68-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY^C 82 -16.81 114.93 25.91 -16.99 115.86 25.58 -16.04 114.17 23.75 -16.50 115.21 23.29 -15.91 114.01 25.25-999.99-999.99-999.99 1 0 23.77-999 ?-999 ?-999 ? O4 SO4 C 377 mASP.C 83 -15.65 113.15 23.00 -15.37 112.35 23.53 -17.00 113.00 20.90 -17.25 113.46 19.79 -15.63 113.21 21.54 -14.68 112.15 21.00 2 0 22.39-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE.C 84 -17.89 112.30 21.60 -17.55 111.92 22.46 -20.10 113.34 21.45 -19.93 113.96 22.51 -19.25 112.13 21.09 -19.88 110.85 21.66 3 0 22.86-999 ?-999 ?-999 ? O4 SO4 C 377 mASP.C 85 -21.01 113.69 20.55 -20.91 113.27 19.65 -23.06 113.96 21.82 -23.63 114.60 22.69 -22.06 114.64 20.90 -22.78 115.12 19.64 2 0 26.43-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^C 86 -23.27 112.66 21.60 -22.75 112.29 20.83 -23.61 110.46 22.59 -23.22 109.82 21.60 -24.18 111.87 22.43 -25.56 111.76 21.77 2 0 25.48-999 ?-999 ?-999 ? O4 SO4 C 377 mTYR^C 87 -23.57 109.97 23.82 -23.87 110.61 24.53 -23.79 108.13 25.36 -23.38 108.50 26.46 -23.13 108.61 24.09 -21.62 108.57 24.25 3 0 22.58-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 88 -24.82 107.31 25.20 -24.94 106.99 24.26 -26.47 105.65 26.02 -26.57 105.17 24.88 -25.69 106.93 26.30 -26.67 108.06 26.60 2 0 23.73-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY^C 89 -27.01 105.08 27.09 -26.92 105.56 27.96 -27.92 103.16 28.25 -27.92 103.83 29.29 -27.69 103.82 26.93-999.99-999.99-999.99 1 0 23.71-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR^C 90 -28.09 101.85 28.21 -28.00 101.45 27.30 -27.67 99.71 29.33 -27.51 99.14 28.25 -28.39 101.07 29.39 -29.93 100.85 29.51 2 0 23.94-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^C 91 -27.23 99.23 30.49 -27.16 99.93 31.21 -27.99 97.21 31.55 -28.30 97.72 32.63 -26.88 97.83 30.71 -25.60 97.69 31.53 3 0 22.22-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^C 92 -28.56 96.11 31.09 -28.28 95.82 30.17 -29.13 93.93 32.00 -28.57 93.35 31.06 -29.52 95.39 31.91 -30.97 95.52 31.34 3 0 24.49-999 ?-999 ?-999 ? O3 SO4 C 377 mPHE^C 93 -29.44 93.32 33.14 -29.95 93.88 33.79 -30.27 91.09 33.71 -30.86 91.20 34.79 -29.04 91.94 33.38 -28.04 91.91 34.53 3 0 24.46-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU^C 94 -30.65 90.24 32.76 -30.00 90.14 32.01 -31.70 88.05 33.17 -30.76 87.42 32.68 -31.92 89.53 32.85 -32.69 89.64 31.52 3 0 26.52-999 ?-999 ?-999 ? O3 SO4 C 377 mPRO^C 95 -32.57 87.49 34.03 -33.28 88.10 34.37 -32.86 85.18 33.24 -33.86 85.44 32.57 -32.45 86.07 34.40 -33.39 85.93 35.60 3 0 28.12-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU^C 96 -32.06 84.14 32.98 -31.30 84.04 33.62 -31.75 81.86 32.18 -30.54 81.68 32.30 -32.30 83.25 31.85 -31.62 83.81 30.60 2 0 27.28-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY.C 97 -32.65 80.89 32.33 -33.60 81.19 32.36 -31.15 79.26 33.48 -30.22 78.49 33.25 -32.23 79.50 32.44-999.99-999.99-999.99 1 0 28.70-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU.C 98 -31.30 79.93 34.62 -32.20 80.34 34.72 -28.92 80.53 35.04 -27.85 79.95 35.29 -30.24 80.06 35.62 -30.02 78.75 36.38 2 0 28.64-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY^C 99 -29.00 81.60 34.25 -29.92 81.83 33.96 -28.24 83.79 33.73 -29.22 84.23 34.35 -27.82 82.35 33.87-999.99-999.99-999.99 1 0 25.05-999 ?-999 ?-999 ? O3 SO4 C 377 mTHR^C 100 -27.50 84.53 32.91 -26.73 84.05 32.49 -27.87 86.18 31.17 -27.00 85.74 30.41 -27.82 85.92 32.67 -26.78 86.84 33.33 2 0 23.43-999 ?-999 ?-999 ? O3 SO4 C 377 mARG^C 101 -28.92 86.88 30.76 -29.66 86.93 31.43 -28.64 88.97 29.63 -29.43 89.74 30.20 -29.00 87.51 29.44 -30.42 87.41 28.90 2 0 22.46-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^C 102 -27.46 89.37 29.17 -26.91 88.65 28.76 -27.42 91.51 28.04 -27.12 91.07 26.93 -27.04 90.75 29.30 -25.52 90.86 29.52 3 0 20.50-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL^C 103 -28.08 92.65 28.22 -28.29 92.85 29.17 -27.82 94.87 27.23 -28.01 95.54 28.23 -28.44 93.50 27.10 -29.97 93.69 27.00 3 0 21.00-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU^C 104 -27.08 95.27 26.21 -27.03 94.62 25.46 -26.93 97.40 25.02 -26.81 97.01 23.86 -26.42 96.57 26.20 -24.90 96.37 26.08 3 0 19.56-999 ?-999 ?-999 ? O3 SO4 C 377 mTHR^C 105 -27.51 98.55 25.33 -27.52 98.77 26.31 -27.35 100.75 24.31 -27.18 101.37 25.36 -28.07 99.42 24.30 -29.60 99.63 24.52 2 0 21.48-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU^C 106 -26.93 101.19 23.13 -27.21 100.61 22.36 -26.66 103.31 21.91 -26.72 102.95 20.74 -26.12 102.40 22.99 -24.67 102.03 22.66 3 0 20.83-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR^C 107 -27.06 104.50 22.30 -27.14 104.62 23.28 -26.19 106.52 21.34 -25.80 107.02 22.39 -27.36 105.53 21.32 -28.70 106.24 21.64 2 0 23.39-999 ?-999 ?-999 ? O4 SO4 C 377 mTYR^C 108 -25.63 106.78 20.17 -26.06 106.33 19.38 -24.66 108.63 18.92 -25.37 108.35 17.96 -24.48 107.66 20.07 -23.23 106.83 19.84 3 0 22.48-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^C 109 -24.00 109.78 19.02 -23.58 109.95 19.91 -22.50 111.21 17.81 -21.97 111.75 18.78 -23.92 110.69 17.89 -24.90 111.85 18.07 2 0 24.40-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU.C 110 -21.89 111.05 16.64 -22.45 110.60 15.94 -20.48 112.38 15.17 -20.66 111.90 14.05 -20.52 111.48 16.40 -19.63 110.26 16.16 3 0 23.21-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR.C 111 -20.25 113.67 15.37 -20.19 113.94 16.33 -18.74 114.50 13.58 -17.70 114.66 14.22 -20.12 114.59 14.24 -20.40 116.07 14.65 2 0 26.07-999 ?-999 ?-999 ? O4 SO4 C 377 mILE.C 112 -18.76 114.25 12.28 -19.68 114.17 11.90 -17.56 115.13 10.36 -18.45 115.14 9.51 -17.55 114.11 11.48 -17.46 112.70 10.87 3 0 25.36-999 ?-999 ?-999 ? O4 SO4 C 377 mPRO.C 113 -16.58 116.04 10.36 -15.93 115.97 11.11 -16.39 116.48 7.91 -15.59 115.57 7.66 -16.51 117.06 9.31 -15.30 117.90 9.70 3 0 28.39-999 ?-999 ?-999 ? O4 SO4 C 377 mILE.C 114 -17.20 117.01 7.00 -17.86 117.65 7.39 -17.73 115.32 5.21 -18.42 115.18 4.21 -17.15 116.69 5.57 -15.70 116.77 5.03 3 0 29.88-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE.C 115 -17.45 114.31 6.03 -17.00 114.58 6.89 -18.94 112.40 6.50 -19.03 111.19 6.73 -17.80 112.94 5.68 -16.58 112.05 5.84 3 0 27.05-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY.C 116 -19.83 113.29 6.94 -19.68 114.23 6.64 -21.74 111.72 7.27 -22.59 111.19 7.98 -20.92 112.88 7.81-999.99-999.99-999.99 1 0 27.23-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY.C 117 -21.49 111.33 6.02 -20.75 111.82 5.56 -21.41 109.18 4.80 -21.80 108.01 4.82 -22.26 110.27 5.41-999.99-999.99-999.99 1 0 27.21-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU.C 118 -20.26 109.55 4.25 -20.09 110.53 4.26 -18.94 107.50 4.74 -18.52 106.39 4.39 -19.33 108.56 3.69 -18.07 109.25 3.14 3 0 25.71-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU~C 119 -19.10 107.85 6.01 -19.64 108.69 6.15 -19.57 106.62 8.14 -19.25 105.88 9.07 -18.53 107.08 7.11 -17.43 107.90 7.78 3 0 22.30-999 ?-999 ?-999 ? O4 SO4 C 377 mARG~C 120 -20.82 107.07 7.97 -20.94 107.62 7.15 -22.07 105.26 9.19 -22.00 104.82 10.34 -21.90 106.76 8.92 -23.22 107.32 8.39 2 0 22.91-999 ?-999 ?-999 ? O4 SO4 C 377 mLYS~C 121 -22.29 104.49 8.13 -22.33 105.00 7.27 -21.19 102.40 8.80 -21.25 101.42 9.55 -22.45 103.04 8.22 -22.73 102.46 6.83 2 0 21.20-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~C 122 -20.04 102.96 8.45 -20.11 103.74 7.83 -18.78 102.65 10.49 -18.68 101.70 11.24 -18.81 102.43 8.98 -17.60 103.10 8.30 3 0 18.33-999 ?-999 ?-999 ? O3 SO4 C 377 mVAL~C 123 -18.91 103.90 10.91 -18.91 104.58 10.18 -19.97 103.26 13.07 -19.70 102.87 14.22 -19.04 104.23 12.34 -19.59 105.67 12.53 3 0 17.97-999 ?-999 ?-999 ? O4 SO4 C 377 mGLN~C 124 -21.06 102.86 12.44 -21.15 103.16 11.49 -21.57 100.59 13.25 -21.99 99.87 14.15 -22.03 102.04 13.14 -23.40 102.09 12.46 2 0 18.23-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS~C 125 -20.70 100.17 12.34 -20.48 100.81 11.61 -19.19 98.83 13.64 -19.17 97.89 14.43 -20.13 98.84 12.45 -19.37 98.46 11.19 2 0 15.22-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~C 126 -18.40 99.89 13.77 -18.52 100.59 13.07 -18.20 99.96 16.20 -17.81 99.25 17.13 -17.46 100.00 14.87 -16.67 101.30 14.76 3 0 13.18-999 ?-999 ?-999 ? O4 SO4 C 377 mMETC 127 -19.27 100.74 16.29 -19.50 101.24 15.46 -20.71 99.49 17.85 -20.81 99.11 19.02 -20.02 100.82 17.53 -21.04 101.96 17.44 2 0 14.86-999 ?-999 ?-999 ? O4 SO4 C 377 mGLN~C 128 -21.15 98.77 16.82 -21.11 99.26 15.95 -20.58 96.50 17.59 -20.85 95.72 18.50 -21.65 97.39 16.96 -22.00 96.79 15.60 2 0 14.33-999 ?-999 ?-999 ? O3 SO4 C 377 mGLU~C 129 -19.36 96.61 17.07 -19.25 97.33 16.38 -17.94 96.10 18.92 -17.69 95.24 19.75 -18.28 95.73 17.51 -17.05 95.90 16.62 2 0 10.55-999 ?-999 ?-999 ? O3 SO4 C 377 mASN~C 130 -17.93 97.40 19.20 -18.17 98.01 18.44 -18.50 97.27 21.59 -18.01 96.73 22.58 -17.59 97.86 20.53 -17.62 99.39 20.59 2 0 10.98-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL~C 131 -19.81 97.37 21.42 -20.12 97.76 20.55 -20.61 95.39 22.60 -20.51 94.86 23.71 -20.69 96.90 22.47 -22.14 97.34 22.24 3 0 13.55-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU~C 132 -20.63 94.70 21.47 -20.78 95.25 20.65 -19.12 92.88 22.15 -19.08 91.99 23.00 -20.42 93.26 21.47 -20.44 92.74 20.02 2 0 11.73-999 ?-999 ?-999 ? O3 SO4 C 377 mSER~C 133 -18.05 93.59 21.81 -18.20 94.26 21.08 -16.87 93.64 24.01 -16.24 92.94 24.78 -16.78 93.38 22.49 -15.71 94.27 21.85 2 0 8.77-999 ?-999 ?-999 ? O3 SO4 C 377 mLEU~C 134 -17.66 94.64 24.42 -18.10 95.14 23.68 -18.49 93.80 26.59 -18.08 93.47 27.70 -17.85 94.96 25.84 -18.76 96.18 26.02 3 0 11.57-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU~C 135 -19.51 93.20 25.99 -19.78 93.60 25.11 -19.25 90.85 26.60 -19.26 90.05 27.54 -20.18 92.06 26.59 -21.47 91.73 25.84 3 0 13.36-999 ?-999 ?-999 ? O3 SO4 C 377 mLYS~C 136 -18.46 90.70 25.55 -18.57 91.39 24.83 -16.59 89.66 26.69 -16.39 88.67 27.41 -17.51 89.59 25.49 -16.68 89.67 24.19 2 0 10.47-999 ?-999 ?-999 ? O3 SO4 C 377 mGLY~C 137 -16.03 90.85 26.92 -16.34 91.59 26.32 -15.65 90.72 29.33 -15.03 90.05 30.14 -15.05 91.01 27.97-999.99-999.99-999.99 1 0 10.50-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU~C 138 -16.85 91.24 29.58 -17.22 91.80 28.83 -17.66 89.49 31.07 -17.43 89.01 32.19 -17.56 90.99 30.83 -18.96 91.60 30.79 3 0 14.29-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU~C 139 -18.00 88.75 30.01 -18.20 89.31 29.20 -16.76 86.67 30.52 -16.75 85.90 31.48 -18.06 87.29 30.02 -18.34 86.77 28.60 2 0 14.28-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU~C 140 -15.66 87.01 29.85 -15.82 87.57 29.04 -14.10 86.96 31.77 -13.67 86.12 32.56 -14.34 86.59 30.31 -13.25 87.22 29.45 2 0 12.26-999 ?-999 ?-999 ? O2 SO4 C 377 mARG~C 141 -14.38 88.21 32.12 -14.74 88.79 31.39 -14.85 87.74 34.47 -14.24 87.29 35.45 -14.16 88.67 33.48 -14.70 90.09 33.65 2 0 14.51-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL~C 142 -16.12 87.44 34.19 -16.44 87.85 33.34 -16.53 85.14 35.09 -16.60 84.51 36.14 -16.96 86.60 35.05 -18.45 86.67 34.60 3 0 17.51-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU~C 143 -16.11 84.58 33.95 -16.15 85.18 33.16 -14.28 83.06 34.59 -13.95 82.00 35.14 -15.64 83.20 33.92 -15.56 82.70 32.47 3 0 16.92-999 ?-999 ?-999 ? O2 SO4 C 377 mALA~C 144 -13.48 84.13 34.57 -13.83 84.89 34.03 -12.44 84.25 36.80 -11.70 83.65 37.58 -12.22 84.15 35.29 -11.36 85.31 34.82 2 0 16.45-999 ?-999 ?-999 ? O2 SO4 C 377 mALA~C 145 -13.45 85.02 37.20 -13.96 85.46 36.45 -14.46 84.00 39.24 -14.57 83.92 40.47 -13.76 85.21 38.61 -14.62 86.46 38.81 2 0 19.62-999 ?-999 ?-999 ? O2 SO4 C 377 mSER~C 146 -14.92 83.07 38.42 -14.75 83.25 37.45 -14.66 80.77 39.33 -14.88 79.62 38.91 -15.63 81.88 38.92 -16.60 81.36 37.85 2 0 21.55-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO.D 2 0.88 106.33 11.77 1.02 107.31 11.93 0.87 103.99 12.73 1.07 104.43 13.86 0.67 104.90 11.52 1.65 104.57 10.39 3 0 17.56-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^D 3 0.81 102.69 12.46 1.09 102.46 11.53 1.24 100.43 13.30 1.33 99.86 12.22 0.40 101.70 13.44 -1.08 101.39 13.21 2 0 14.17-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^D 4 1.86 100.01 14.40 1.80 100.64 15.17 2.15 97.97 15.69 1.86 98.57 16.73 2.58 98.74 14.43 4.11 98.97 14.45 3 0 13.15-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^D 5 2.10 96.65 15.61 2.20 96.27 14.69 2.61 94.51 16.71 2.62 93.85 15.67 1.91 95.84 16.80 0.43 95.65 17.13 2 0 10.45-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^D 6 3.24 94.13 17.82 3.16 94.78 18.58 3.33 92.04 19.02 2.82 92.57 20.01 3.96 92.88 17.92 5.42 93.14 18.24 2 0 11.22-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^D 7 3.37 90.74 18.85 3.84 90.45 18.01 3.77 88.69 20.04 4.37 88.17 19.10 2.77 89.81 19.80 1.47 89.25 19.23 2 0 9.95-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^D 8 3.95 88.30 21.30 3.35 88.74 21.97 4.60 86.52 22.86 4.16 87.08 23.87 4.97 87.32 21.62 6.31 88.04 21.80 2 0 12.89-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR^D 9 4.77 85.20 22.79 5.11 84.87 21.91 5.72 84.13 24.78 6.78 83.77 24.26 4.47 84.34 23.93 3.93 82.98 23.46 3 0 13.78-999 ?-999 ?-999 ? O2 SO4 C 377 mILE^D 10 5.60 84.36 26.08 4.69 84.67 26.37 6.37 83.14 28.07 5.36 83.26 28.77 6.72 84.16 26.99 7.13 85.48 27.65 3 0 16.78-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO.D 11 7.22 82.11 28.24 8.01 82.13 27.62 7.29 81.54 30.66 8.34 81.23 31.23 7.01 81.06 29.24 7.98 79.97 28.81 3 0 19.21-999 ?-999 ?-999 ? O2 SO4 C 377 mALA.D 12 6.33 82.28 31.22 5.56 82.46 30.61 5.11 83.48 32.94 4.48 84.09 32.09 6.42 82.78 32.58 7.59 83.75 32.71 2 0 19.86-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO~D 13 4.70 83.40 34.22 5.29 82.88 34.84 3.39 85.55 34.28 4.39 86.27 34.42 3.44 84.05 34.61 3.33 83.76 36.11 3 0 18.85-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO~D 14 2.22 86.04 33.82 1.49 85.35 33.76 2.54 88.49 34.45 3.08 89.52 34.05 2.02 87.45 33.46 0.50 87.57 33.23 3 0 16.33-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU~D 15 2.38 88.23 35.75 1.92 87.36 35.94 4.36 89.30 36.74 4.90 90.38 36.97 2.84 89.15 36.78 2.42 88.64 38.17 2 0 19.36-999 ?-999 ?-999 ? O2 SO4 C 377 mARG~D 16 5.04 88.20 36.44 4.47 87.40 36.25 6.97 88.88 35.12 7.87 89.71 35.17 6.50 88.17 36.38 6.98 86.72 36.38 2 0 21.32-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL~D 17 6.34 88.56 33.99 5.62 87.88 34.09 6.43 90.67 32.80 7.25 91.48 32.37 6.70 89.17 32.72 5.90 88.57 31.56 3 0 18.86-999 ?-999 ?-999 ? O2 SO4 C 377 mTYR~D 18 5.31 91.04 33.40 4.74 90.29 33.72 6.02 93.21 34.37 6.45 94.30 33.98 4.96 92.45 33.55 3.59 92.59 34.23 3 0 18.32-999 ?-999 ?-999 ? O2 SO4 C 377 mARG~D 19 6.42 92.63 35.49 6.04 91.71 35.65 8.74 93.46 35.79 9.41 94.46 36.02 7.34 93.28 36.40 7.44 92.50 37.71 2 0 22.11-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU~D 20 9.17 92.47 35.02 8.52 91.72 34.90 10.51 93.49 33.23 11.56 94.05 32.90 10.48 92.50 34.41 10.88 91.09 33.95 3 0 23.00-999 ?-999 ?-999 ? O2 SO4 C 377 mALA~D 21 9.35 93.73 32.62 8.58 93.18 32.95 9.23 96.13 32.16 9.59 97.09 31.50 9.25 94.73 31.57 8.01 94.49 30.72 2 0 20.78-999 ?-999 ?-999 ? O2 SO4 C 377 mLYS~D 22 8.81 96.23 33.42 8.63 95.36 33.87 9.97 98.10 34.52 10.16 99.32 34.57 8.63 97.54 34.05 7.65 97.43 35.23 2 0 22.51-999 ?-999 ?-999 ? O2 SO4 C 377 mASP~D 23 10.88 97.19 34.85 10.53 96.26 34.83 13.05 97.79 33.93 13.85 96.97 33.49 12.26 97.54 35.21 12.88 96.40 36.02 2 0 25.91-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU~D 24 12.81 98.95 33.34 12.25 99.58 33.88 14.82 99.21 31.99 15.40 98.75 31.01 13.31 99.27 32.02 12.85 100.67 31.63 3 0 25.67-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU~D 25 15.47 99.66 33.05 14.89 99.97 33.80 17.49 98.26 33.11 18.55 98.00 32.55 16.93 99.68 33.08 17.44 100.48 34.28 2 0 29.31-999 ?-999 ?-999 ? O2 SO4 C 377 mGLY~D 26 16.77 97.35 33.76 15.96 97.70 34.23 16.85 95.29 32.42 17.47 94.29 32.06 17.17 95.96 33.75-999.99-999.99-999.99 1 0 28.79-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU~D 27 15.88 95.83 31.69 15.44 96.63 32.10 16.50 95.74 29.31 16.79 95.00 28.37 15.52 95.27 30.39 14.08 95.67 30.02 3 0 25.78-999 ?-999 ?-999 ? O2 SO4 C 377 mLYS~D 28 17.02 96.96 29.47 16.80 97.37 30.35 18.93 96.78 27.79 19.05 96.76 26.57 17.83 97.63 28.45 18.41 98.93 29.04 2 0 27.66-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO~D 29 19.74 96.06 28.60 19.56 96.13 29.58 20.36 94.17 27.01 21.18 93.68 26.24 20.80 95.23 28.01 21.49 94.61 29.23 3 0 29.77-999 ?-999 ?-999 ? O1 SO4 C 377 mTYR~D 30 19.07 93.81 27.01 18.51 94.29 27.69 17.91 93.40 24.85 17.42 92.66 23.99 18.57 92.80 26.09 17.60 91.87 26.80 3 0 26.80-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 31 17.89 94.73 24.77 18.29 95.19 25.56 18.45 95.89 22.69 19.08 96.91 22.94 17.33 95.43 23.61 16.53 96.65 24.05 3 0 25.34-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS.D 32 18.69 95.13 21.63 17.98 94.46 21.42 19.86 96.54 19.98 20.89 97.03 19.53 19.91 95.31 20.86 20.21 94.07 20.00 2 0 27.45-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU.D 33 18.65 97.04 19.73 17.89 96.56 20.17 18.47 99.48 19.71 18.45 100.58 19.18 18.50 98.20 18.88 17.23 98.05 18.04 2 0 26.62-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^D 34 18.48 99.32 21.03 18.43 98.36 21.33 19.97 100.69 22.44 20.63 99.79 22.95 18.55 100.45 21.95 17.66 100.24 23.18 3 0 27.59-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU^D 35 20.42 101.93 22.28 19.74 102.56 21.90 21.83 102.81 24.08 22.81 102.58 24.79 21.77 102.32 22.64 22.25 103.42 21.69 2 0 31.33-999 ?-999 ?-999 ? O1 SO4 C 377 mSER^D 36 20.78 103.50 24.49 20.04 103.56 23.82 19.25 104.16 26.25 18.38 104.57 25.48 20.72 104.10 25.81 21.34 105.50 25.76 2 0 31.67-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU^D 37 18.99 103.72 27.47 19.75 103.27 27.94 17.86 104.26 29.52 18.33 103.44 30.32 17.67 103.90 28.07 16.84 102.62 27.94 3 0 29.57-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 38 17.52 105.49 29.87 17.16 106.05 29.13 16.35 106.39 31.83 15.63 107.18 31.23 17.67 105.94 31.24 18.74 107.04 31.28 2 0 31.43-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^D 39 16.01 105.86 33.01 16.64 105.16 33.34 15.16 107.60 34.45 16.01 107.63 35.34 14.82 106.30 33.73 14.34 105.23 34.76 3 0 30.33-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^D 40 14.49 108.67 34.04 13.74 108.46 33.41 13.97 110.47 35.66 14.43 111.21 36.52 14.81 110.03 34.47 14.60 111.01 33.31 3 0 32.56-999 ?-999 ?-999 ? O4 SO4 C 377 mALA^D 41 12.73 110.03 35.69 12.43 109.55 34.86 11.12 108.95 37.12 10.83 108.18 36.20 11.88 110.23 36.85 10.90 111.39 36.60 2 0 31.86-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^D 42 10.80 108.72 38.39 11.20 109.38 39.03 9.23 108.00 40.07 9.85 108.35 41.07 9.95 107.61 38.79 10.80 106.37 39.03 2 0 30.37-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 43 7.90 107.96 40.02 7.52 107.74 39.12 5.70 107.65 41.00 5.02 107.93 40.01 7.09 108.23 41.19 7.02 109.75 41.47 2 0 30.69-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY.D 44 5.27 106.81 41.95 5.94 106.61 42.67 3.76 105.23 40.80 4.42 104.20 40.79 3.94 106.26 41.89-999.99-999.99-999.99 1 0 28.73-999 ?-999 ?-999 ? O4 SO4 C 377 mALA.D 45 2.85 105.53 39.87 2.40 106.40 40.02 3.21 105.15 37.46 2.89 104.70 36.36 2.55 104.65 38.74 1.03 104.57 38.53 2 0 24.95-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^D 46 4.11 106.11 37.60 4.37 106.33 38.54 6.16 106.64 36.34 6.86 106.71 37.35 4.65 106.77 36.42 4.25 108.24 36.42 2 0 25.47-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR^D 47 6.64 106.42 35.11 5.94 106.18 34.44 8.22 107.64 33.76 7.36 107.81 32.91 8.07 106.54 34.79 8.62 105.26 34.14 2 0 26.29-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^D 48 9.32 108.37 33.81 9.81 108.35 34.68 11.12 108.59 32.24 12.00 108.45 33.08 9.74 109.14 32.64 9.81 110.64 32.99 2 0 27.78-999 ?-999 ?-999 ? O4 SO4 C 377 mSER^D 49 11.30 108.27 30.97 10.51 108.44 30.37 13.07 108.34 29.22 12.31 108.85 28.41 12.56 107.70 30.52 12.42 106.19 30.36 2 0 28.02-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^D 50 14.38 108.30 29.04 14.88 107.83 29.77 15.60 107.77 27.00 16.52 107.06 27.42 15.02 108.89 27.87 16.14 109.83 28.34 2 0 29.72-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^D 51 15.04 107.61 25.80 14.32 108.27 25.59 16.40 107.09 23.78 16.21 108.20 23.27 15.46 106.55 24.87 14.26 105.90 24.18 3 0 28.17-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^D 52 17.40 106.29 23.44 17.59 105.56 24.10 18.17 105.13 21.50 18.73 104.16 22.02 18.16 106.48 22.21 19.64 106.90 22.46 3 0 29.94-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^D 53 17.55 105.08 20.33 17.12 105.94 20.05 18.33 104.08 18.27 18.54 105.22 17.84 17.52 103.86 19.54 16.09 103.51 19.20 2 0 27.87-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^D 54 18.77 102.98 17.67 18.61 102.13 18.16 18.64 102.34 15.32 18.25 101.17 15.50 19.45 103.07 16.38 20.87 102.46 16.45 3 0 29.30-999 ?-999 ?-999 ? O1 SO4 C 377 mALA^D 55 18.37 103.03 14.22 18.57 104.01 14.28 18.64 102.89 11.83 18.76 104.11 11.62 17.84 102.39 13.03 16.36 102.74 12.87 2 0 28.01-999 ?-999 ?-999 ? O1 SO4 C 377 mMETD 56 19.21 101.96 11.07 19.10 101.03 11.41 21.12 103.23 10.07 21.42 104.08 9.23 19.93 102.29 9.84 18.98 102.91 8.82 2 0 30.59-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY.D 57 21.79 103.07 11.22 21.35 102.47 11.89 22.98 105.10 12.10 23.91 105.50 12.81 23.06 103.74 11.43-999.99-999.99-999.99 1 0 33.54-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS^D 58 21.88 105.82 11.88 21.25 105.43 11.20 20.75 106.83 13.80 19.93 105.90 13.81 21.65 107.07 12.59 21.02 108.11 11.66 2 0 33.54-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS^D 59 20.90 107.65 14.83 21.56 108.39 14.68 18.87 108.30 16.11 18.78 109.40 15.57 20.16 107.48 16.06 21.05 107.80 17.25 2 0 32.03-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL^D 60 17.86 107.73 16.77 18.07 106.81 17.09 16.40 108.54 18.52 16.47 107.56 19.26 16.58 108.39 17.01 15.43 107.54 16.43 3 0 29.53-999 ?-999 ?-999 ? O1 SO4 C 377 mARG^D 61 16.15 109.77 18.98 16.01 110.45 18.26 14.72 110.58 20.82 14.12 111.38 20.11 16.11 110.07 20.41 17.18 111.12 20.72 2 0 30.22-999 ?-999 ?-999 ? O1 SO4 C 377 mTRP^D 62 14.20 110.10 21.95 14.71 109.34 22.35 12.86 110.45 24.03 13.55 109.62 24.61 12.97 110.66 22.53 11.72 110.09 21.86 3 0 28.28-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU^D 63 11.98 111.24 24.64 11.60 111.95 24.06 10.27 110.38 26.03 9.41 110.69 25.21 11.63 111.07 26.03 11.51 112.42 26.73 3 0 28.10-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 64 10.09 109.44 26.95 10.85 109.34 27.59 8.30 108.71 28.40 9.03 108.56 29.39 8.88 108.65 26.99 9.20 107.20 26.62 2 0 24.78-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 65 6.99 108.94 28.49 6.57 109.21 27.63 5.50 107.51 29.70 4.73 107.27 28.76 6.26 108.82 29.75 5.27 109.96 29.91 2 0 24.15-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 66 5.70 106.66 30.70 6.42 106.92 31.34 4.09 105.44 32.10 4.60 105.75 33.18 4.92 105.45 30.81 5.83 104.20 30.73 2 0 21.60-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 67 2.81 105.12 31.94 2.53 105.04 30.99 1.69 103.41 33.29 1.20 102.69 32.42 1.89 104.90 33.06 0.56 105.59 32.74 2 0 20.86-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^D 68 2.05 102.95 34.49 2.37 103.66 35.12 0.72 101.19 35.61 0.43 101.79 36.64 1.98 101.53 34.82 3.22 101.12 35.61 3 0 20.28-999 ?-999 ?-999 ? O4 SO4 C 377 mASP^D 69 -0.01 100.21 35.11 0.31 99.85 34.24 -0.84 98.36 36.42 -0.94 97.31 35.77 -1.18 99.71 35.79 -2.31 99.55 34.78 2 0 18.85-999 ?-999 ?-999 ? O4 SO4 C 377 mASP.D 70 -0.44 98.38 37.69 -0.48 99.28 38.13 -1.11 96.17 38.57 -0.91 94.97 38.50 0.02 97.17 38.35 0.68 97.52 39.68 2 0 20.70-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU.D 71 -2.31 96.69 38.85 -2.33 97.69 38.87 -3.79 94.96 37.89 -3.97 93.75 38.04 -3.47 95.85 39.09 -4.68 96.71 39.41 2 0 19.92-999 ?-999 ?-999 ? O2 SO4 C 377 mASN.D 72 -3.85 95.56 36.70 -3.57 96.52 36.71 -3.13 94.43 34.56 -3.37 93.96 33.45 -4.27 94.84 35.50 -5.30 95.68 34.74 2 0 16.12-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU.D 73 -1.89 94.62 35.01 -1.84 95.08 35.90 -0.69 94.76 32.86 -0.47 94.03 31.89 -0.72 94.17 34.26 -0.69 92.64 34.19 3 0 15.97-999 ?-999 ?-999 ? O2 SO4 C 377 mARG^D 74 -0.92 96.06 32.76 -1.18 96.49 33.62 -0.08 98.10 31.72 0.07 98.56 32.85 -0.80 96.78 31.50 -2.18 97.05 30.88 2 0 14.42-999 ?-999 ?-999 ? O4 SO4 C 377 mASN^D 75 0.39 98.71 30.63 0.28 98.19 29.78 0.54 100.86 29.52 0.03 100.33 28.54 1.00 100.02 30.71 2.54 99.88 30.77 2 0 16.17-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^D 76 0.67 102.16 29.65 0.90 102.49 30.56 1.61 104.04 28.48 2.12 104.45 29.52 0.48 103.03 28.50 -0.91 103.71 28.54 2 0 16.32-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE^D 77 2.04 104.40 27.28 1.52 104.02 26.51 2.92 106.34 26.04 2.18 106.09 25.09 3.17 105.30 27.13 4.45 104.49 26.84 3 0 18.81-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE^D 78 3.52 107.51 26.19 3.95 107.64 27.08 4.80 109.32 25.20 5.44 109.39 26.25 3.51 108.49 25.12 2.26 109.39 25.22 3 0 20.78-999 ?-999 ?-999 ? O4 SO4 C 377 mSER^D 79 5.20 109.91 24.08 4.63 109.73 23.28 5.96 112.20 23.96 5.35 112.61 22.97 6.39 110.75 24.07 7.29 110.39 22.89 2 0 24.02-999 ?-999 ?-999 ? O4 SO4 C 377 mPRO^D 80 6.26 112.99 25.00 6.74 112.52 25.74 6.91 115.26 24.24 6.61 116.38 23.84 5.90 114.41 25.02 5.92 114.75 26.50 3 0 26.86-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 81 8.12 114.71 24.04 8.25 113.82 24.47 10.25 114.45 22.82 10.48 113.41 23.43 9.14 115.40 23.27 9.74 116.56 24.09 2 0 29.23-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY^D 82 10.92 114.83 21.74 10.68 115.74 21.40 11.80 114.07 19.60 11.23 115.02 19.08 11.92 113.98 21.12-999.99-999.99-999.99 1 0 29.75-999 ?-999 ?-999 ? O4 SO4 C 377 mASP.D 83 12.33 113.07 18.91 12.69 112.32 19.47 11.05 112.71 16.77 10.84 113.05 15.60 12.37 113.08 17.45 13.48 112.15 16.98 2 0 29.51-999 ?-999 ?-999 ? O4 SO4 C 377 mPHE.D 84 10.16 112.03 17.49 10.45 111.79 18.42 7.85 112.77 17.21 7.87 113.36 18.28 8.85 111.66 16.93 8.33 110.36 17.54 3 0 26.15-999 ?-999 ?-999 ? O4 SO4 C 377 mASP.D 85 6.98 113.05 16.25 7.17 112.62 15.37 4.89 113.21 17.43 4.22 113.82 18.25 5.84 113.94 16.50 5.09 114.27 15.21 2 0 26.21-999 ?-999 ?-999 ? O4 SO4 C 377 mARG^D 86 4.85 111.88 17.29 5.48 111.53 16.60 4.64 109.68 18.26 5.16 109.08 17.30 3.97 111.03 18.07 2.63 110.85 17.35 2 0 22.60-999 ?-999 ?-999 ? O4 SO4 C 377 mTYR^D 87 4.64 109.19 19.50 4.22 109.80 20.18 4.52 107.41 21.08 4.86 107.83 22.19 5.20 107.89 19.82 6.72 108.00 20.05 3 0 20.73-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 88 3.55 106.52 20.91 3.48 106.15 19.98 2.07 104.77 21.77 2.02 104.28 20.64 2.66 106.15 22.01 1.54 107.18 22.15 2 0 17.87-999 ?-999 ?-999 ? O4 SO4 C 377 mGLY^D 89 1.63 104.14 22.84 1.77 104.62 23.71 0.78 102.17 24.02 0.71 102.82 25.08 0.99 102.85 22.70-999.99-999.99-999.99 1 0 14.40-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR^D 90 0.70 100.85 23.97 0.87 100.46 23.07 1.23 98.79 25.19 1.47 98.17 24.17 0.41 100.07 25.16 -1.09 99.69 25.19 2 0 12.81-999 ?-999 ?-999 ? O4 SO4 C 377 mTRP^D 91 1.67 98.40 26.38 1.66 99.11 27.08 1.03 96.36 27.42 0.65 96.87 28.46 2.11 97.03 26.60 3.40 97.01 27.42 3 0 13.20-999 ?-999 ?-999 ? O4 SO4 C 377 mVAL^D 92 0.53 95.22 26.95 0.82 94.97 26.02 0.15 93.00 27.92 0.79 92.45 27.03 -0.37 94.42 27.77 -1.80 94.37 27.18 3 0 11.23-999 ?-999 ?-999 ? O2 SO4 C 377 mPHE^D 93 -0.14 92.41 29.07 -0.73 92.95 29.68 -0.79 90.18 29.73 -1.42 90.32 30.78 0.37 91.09 29.39 1.35 91.19 30.56 3 0 12.02-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU^D 94 -1.08 89.25 28.82 -0.42 89.19 28.07 -1.90 86.98 29.34 -0.97 86.36 28.80 -2.25 88.40 28.93 -3.00 88.37 27.59 3 0 10.09-999 ?-999 ?-999 ? O2 SO4 C 377 mPRO^D 95 -2.63 86.44 30.32 -3.34 87.02 30.70 -2.64 84.11 29.61 -3.67 84.23 28.95 -2.35 85.07 30.76 -3.29 84.86 31.94 3 0 12.48-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU^D 96 -1.74 83.17 29.37 -0.97 83.17 30.01 -1.39 80.85 28.69 -0.19 80.60 28.68 -1.88 82.22 28.27 -1.06 82.68 27.06 2 0 12.33-999 ?-999 ?-999 ? O2 SO4 C 377 mGLY.D 97 -2.31 79.96 29.03 -3.26 80.20 28.82 -1.07 79.03 30.89 -1.51 79.77 31.77 -1.90 78.72 29.66-999.99-999.99-999.99 1 0 15.52-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU.D 98 0.14 78.49 30.95 0.38 77.93 30.16 1.65 80.13 32.06 2.02 80.67 33.10 1.02 78.74 32.09 2.13 77.69 32.14 2 0 18.25-999 ?-999 ?-999 ? O2 SO4 C 377 mGLY^D 99 1.78 80.68 30.86 1.29 80.22 30.12 1.87 83.11 30.15 0.68 83.31 30.40 2.59 81.88 30.68-999.99-999.99-999.99 1 0 16.50-999 ?-999 ?-999 ? O2 SO4 C 377 mTHR^D 100 2.61 83.93 29.40 3.50 83.56 29.13 2.14 85.46 27.52 3.13 85.16 26.84 2.13 85.24 29.02 2.98 86.34 29.67 2 0 13.77-999 ?-999 ?-999 ? O2 SO4 C 377 mARG^D 101 1.03 85.99 27.02 0.26 85.96 27.65 1.15 88.04 25.80 0.24 88.74 26.25 0.96 86.54 25.67 -0.41 86.24 25.05 2 0 10.59-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL^D 102 2.32 88.53 25.40 2.97 87.85 25.06 2.19 90.64 24.16 2.57 90.20 23.08 2.60 89.95 25.46 4.09 90.22 25.73 3 0 11.40-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL^D 103 1.42 91.71 24.28 1.16 91.94 25.22 1.49 93.93 23.20 1.17 94.64 24.16 1.01 92.49 23.12 -0.52 92.48 22.96 3 0 9.44-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU^D 104 2.23 94.35 22.18 2.33 93.68 21.45 2.30 96.44 20.97 2.52 96.06 19.83 2.84 95.67 22.15 4.36 95.53 22.00 3 0 11.64-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR^D 105 1.60 97.54 21.25 1.52 97.74 22.22 1.61 99.74 20.16 1.69 100.40 21.19 0.99 98.34 20.19 -0.51 98.47 20.41 2 0 11.13-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU^D 106 2.05 100.17 18.98 1.85 99.55 18.22 2.18 102.29 17.69 2.25 101.92 16.52 2.76 101.44 18.82 4.25 101.18 18.55 3 0 14.47-999 ?-999 ?-999 ? O4 SO4 C 377 mTHR^D 107 1.63 103.44 18.05 1.47 103.54 19.03 2.37 105.53 17.06 2.67 106.12 18.10 1.29 104.46 17.06 -0.08 105.11 17.38 2 0 15.87-999 ?-999 ?-999 ? O4 SO4 C 377 mTYR^D 108 2.96 105.79 15.90 2.61 105.26 15.13 3.76 107.71 14.63 3.05 107.36 13.69 4.03 106.76 15.79 5.35 106.06 15.55 3 0 19.57-999 ?-999 ?-999 ? O4 SO4 C 377 mGLU^D 109 4.32 108.91 14.71 4.65 109.16 15.62 5.81 110.43 13.48 6.26 111.06 14.43 4.43 109.77 13.55 3.34 110.83 13.56 2 0 22.68-999 ?-999 ?-999 ? O4 SO4 C 377 mLEU.D 110 6.47 110.26 12.33 5.95 109.76 11.64 7.84 111.65 10.88 7.80 111.15 9.76 7.82 110.77 12.12 8.79 109.59 11.93 3 0 25.73-999 ?-999 ?-999 ? O1 SO4 C 377 mTHR.D 111 7.91 112.96 11.06 7.88 113.27 12.00 9.43 113.84 9.30 10.42 114.08 9.99 8.02 113.83 9.89 7.59 115.28 10.22 2 0 28.87-999 ?-999 ?-999 ? O1 SO4 C 377 mILE.D 112 9.49 113.56 8.01 8.61 113.37 7.58 10.70 114.52 6.15 9.85 114.45 5.27 10.75 113.51 7.28 10.99 112.12 6.70 3 0 30.99-999 ?-999 ?-999 ? O1 SO4 C 377 mPRO.D 113 11.61 115.50 6.17 12.24 115.46 6.95 11.97 116.05 3.73 12.55 114.98 3.53 11.68 116.54 5.13 12.79 117.46 5.61 3 0 34.55-999 ?-999 ?-999 ? O1 SO4 C 377 mILE.D 114 11.61 116.90 2.78 11.19 117.74 3.12 11.01 115.42 0.95 10.45 115.37 -0.14 11.81 116.64 1.37 13.32 116.42 1.05 3 0 36.32-999 ?-999 ?-999 ? O1 SO4 C 377 mPHE~D 115 10.93 114.43 1.82 11.34 114.62 2.71 8.89 113.00 2.10 8.11 112.15 1.67 10.28 113.17 1.47 11.22 112.01 1.84 3 0 33.05-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY~D 116 8.58 113.81 3.11 9.26 114.52 3.32 7.05 112.19 4.18 7.91 111.51 4.74 7.32 113.65 3.82-999.99-999.99-999.99 1 0 30.76-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY~D 117 5.85 111.72 3.86 5.22 112.39 3.46 5.91 109.43 2.92 5.47 108.29 2.85 5.52 110.33 4.08-999.99-999.99-999.99 1 0 27.36-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 118 6.75 109.93 2.03 7.05 110.87 2.22 8.05 107.97 1.25 8.30 107.09 0.44 7.18 109.17 0.86 7.97 110.06 -0.11 3 0 29.20-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 119 8.51 107.96 2.50 8.26 108.77 3.03 8.54 106.11 4.13 9.14 105.43 4.96 9.31 106.86 3.03 10.63 107.39 3.60 3 0 27.68-999 ?-999 ?-999 ? O1 SO4 C 377 mARG~D 120 7.22 106.25 4.12 6.87 106.78 3.35 6.55 104.15 5.27 6.80 103.63 6.35 6.36 105.66 5.15 4.89 105.96 4.85 2 0 24.08-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~D 121 6.42 103.45 4.16 6.32 103.99 3.33 7.75 101.53 4.80 7.78 100.54 5.54 6.43 102.00 4.20 6.23 101.43 2.79 2 0 22.64-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 122 8.82 102.24 4.51 8.66 103.00 3.89 10.18 102.21 6.60 10.66 101.39 7.39 10.12 101.90 5.09 11.23 102.66 4.37 3 0 24.46-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~D 123 9.70 103.38 7.00 9.40 104.00 6.27 8.84 102.59 9.13 9.27 102.12 10.18 9.63 103.69 8.42 8.96 105.07 8.67 3 0 23.39-999 ?-999 ?-999 ? O1 SO4 C 377 mGLN~D 124 7.72 102.18 8.55 7.50 102.65 7.69 7.68 99.85 9.36 7.68 99.30 10.46 6.89 101.13 9.12 5.72 100.80 8.19 2 0 19.74-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~D 125 8.35 99.37 8.32 8.26 99.92 7.49 10.07 98.28 9.60 10.28 97.33 10.35 9.14 98.15 8.41 9.94 97.96 7.11 2 0 20.46-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 126 10.63 99.47 9.78 10.34 100.17 9.12 10.88 99.69 12.22 11.43 99.17 13.19 11.57 99.71 10.85 12.28 101.04 10.62 3 0 22.03-999 ?-999 ?-999 ? O1 SO4 C 377 mMETD 127 9.68 100.24 12.30 9.31 100.60 11.44 8.43 98.91 13.95 8.33 98.58 15.14 8.97 100.30 13.57 7.83 101.32 13.49 2 0 19.28-999 ?-999 ?-999 ? O1 SO4 C 377 mGLN~D 128 8.11 98.10 12.95 8.14 98.52 12.05 8.91 95.99 13.84 8.74 95.29 14.84 7.76 96.71 13.20 7.40 96.02 11.89 2 0 16.81-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~D 129 10.10 96.14 13.27 10.10 96.74 12.47 11.65 96.01 15.19 12.20 95.29 16.00 11.27 95.47 13.81 12.44 95.62 12.83 2 0 19.49-999 ?-999 ?-999 ? O1 SO4 C 377 mASN~D 130 11.33 97.28 15.44 11.01 97.79 14.64 10.60 97.08 17.79 11.15 96.48 18.72 11.44 97.86 16.77 10.99 99.34 16.75 2 0 19.89-999 ?-999 ?-999 ? O1 SO4 C 377 mVAL~D 131 9.28 97.09 17.63 8.95 97.53 16.80 8.73 94.98 18.76 8.81 94.47 19.88 8.43 96.48 18.64 6.92 96.68 18.31 3 0 16.50-999 ?-999 ?-999 ? O1 SO4 C 377 mGLU~D 132 8.92 94.30 17.63 8.83 94.85 16.80 10.51 92.56 18.39 10.55 91.64 19.22 9.22 92.87 17.63 9.33 92.35 16.19 2 0 16.43-999 ?-999 ?-999 ? O1 SO4 C 377 mSER~D 133 11.55 93.33 18.11 11.38 94.02 17.40 12.68 93.42 20.31 13.38 92.79 21.12 12.81 93.15 18.81 13.88 94.06 18.19 2 0 20.01-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 134 11.80 94.34 20.69 11.28 94.77 19.95 11.08 93.46 22.84 11.56 93.14 23.93 11.62 94.67 22.10 10.66 95.86 22.30 3 0 19.41-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 135 10.11 92.78 22.23 9.82 93.16 21.35 10.53 90.42 22.84 10.63 89.68 23.82 9.52 91.58 22.83 8.24 91.18 22.08 3 0 17.15-999 ?-999 ?-999 ? O1 SO4 C 377 mLYS~D 136 11.30 90.30 21.77 11.03 90.86 20.99 13.28 89.66 23.01 13.53 88.75 23.81 12.45 89.40 21.75 13.31 89.65 20.51 2 0 19.82-999 ?-999 ?-999 ? O1 SO4 C 377 mGLY~D 137 13.67 90.91 23.19 13.36 91.56 22.49 13.84 90.92 25.65 14.51 90.42 26.55 14.49 91.28 24.32-999.99-999.99-999.99 1 0 22.32-999 ?-999 ?-999 ? O1 SO4 C 377 mLEU~D 138 12.54 91.17 25.77 12.09 91.51 24.94 11.88 89.46 27.38 12.16 89.08 28.51 11.86 90.95 27.04 10.42 91.45 27.00 3 0 20.63-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU~D 139 11.59 88.64 26.37 11.34 89.11 25.53 13.03 86.77 26.96 13.16 85.88 27.78 11.65 87.20 26.50 11.32 86.55 25.16 2 0 20.41-999 ?-999 ?-999 ? O2 SO4 C 377 mGLU~D 140 14.06 87.42 26.43 13.81 88.11 25.75 15.64 87.44 28.32 16.19 86.61 29.05 15.43 87.14 26.84 16.43 87.96 26.01 2 0 24.12-999 ?-999 ?-999 ? O2 SO4 C 377 mARG~D 141 15.20 88.62 28.76 14.76 89.19 28.08 14.73 87.98 31.07 15.30 87.60 32.08 15.39 89.00 30.16 14.81 90.38 30.46 2 0 25.01-999 ?-999 ?-999 ? O2 SO4 C 377 mVAL~D 142 13.53 87.54 30.69 13.22 87.86 29.80 13.44 85.32 31.71 13.27 84.64 32.71 12.75 86.67 31.56 11.33 86.44 31.00 3 0 23.43-999 ?-999 ?-999 ? O2 SO4 C 377 mLEU~D 143 14.22 84.94 30.71 14.29 85.59 29.96 16.05 83.71 31.74 16.20 82.83 32.59 14.91 83.65 30.74 15.44 83.32 29.34 3 0 25.56-999 ?-999 ?-999 ? O2 SO4 C 377 mALA~D 144 16.87 84.74 31.63 16.67 85.35 30.86 17.43 84.96 34.02 18.12 84.51 34.93 17.94 84.95 32.58 18.66 86.25 32.27 2 0 28.74-999 ?-999 ?-999 ? O2 SO4 C 377 mALA~D 145 16.21 85.47 34.22 15.68 85.64 33.39 15.01 84.58 36.24 14.98 84.50 37.46 15.73 85.75 35.57 14.82 86.94 35.55 2 0 28.12-999 ?-999 ?-999 ? O2 SO4 C 377 mSER~D 146 14.43 83.69 35.44 14.72 83.75 34.48 14.12 81.53 36.63 13.97 81.34 37.85 13.46 82.71 35.94 12.60 82.18 34.79 2 0 27.12-999 ?-999 ?-999 ? O2 SO4 C 377 mSER~D 147 14.82 80.74 35.84 14.74 80.95 34.87 17.08 79.94 35.96 17.28 80.94 35.23 15.63 79.65 36.36 15.16 78.31 35.76 2 0 29.97-999 ?-999 ?-999 ? O2 SO4 C 377