HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-JUL-07 2QPV COMPND UNCHARACTERIZED PROTEIN ATU1531; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR.; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 STRAIN: C58; SOURCE 5 ATCC: 33970; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) DERIVATIVE; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET DERIVATIVE AUTHOR C.CHANG,T.A.BINKOWSKI,X.XU,A.SAVCHENKO,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 4 8 HET MSE A 30 8 HET MSE A 108 8 HET MSE A 126 8 HET MSE B 1 8 HET MSE B 4 8 HET MSE B 30 8 HET MSE B 108 8 HET MSE B 126 8 HET ACY A 151 4 HET ACY A 152 4 SITE 1 AC1 3 GLN A 5 ARG A 104 GLU B 114 SITE 1 AC2 2 SER A 6 ARG A 7 mMETA 1 60.51 16.03 13.72 61.35 16.55 13.58 59.56 13.86 14.58 59.76 12.88 13.87 59.26 15.23 13.94 58.48 15.11 12.63 2 0 8.90-999 ?-999 ?-999 ? CH3 ACY A 151 mPRO.A 2 59.58 13.80 15.93 59.17 14.61 16.37 59.29 11.38 16.72 58.08 11.42 16.47 60.13 12.67 16.70 60.27 13.24 18.12 3 0 6.26-999 ?-999 ?-999 ? CH3 ACY A 151 mVAL.A 3 59.96 10.26 17.01 60.94 10.40 17.14 58.32 8.99 18.28 58.65 9.44 19.38 59.31 8.96 17.12 60.33 7.77 17.28 3 0 5.89-999 ?-999 ?-999 ? CH3 ACY A 151 mMETA 4 57.11 8.55 17.99 57.00 8.22 17.05 55.72 7.13 19.47 55.93 6.14 18.76 56.04 8.54 18.95 54.78 9.10 18.30 2 0 3.80-999 ?-999 ?-999 ? C ACY A 151 mGLN.A 5 55.23 7.08 20.71 55.38 7.93 21.22 53.48 5.43 20.30 52.93 6.22 19.53 54.54 5.92 21.27 53.88 6.29 22.61 2 0 -4.03-999 ?-999 ?-999 ? OXT ACY A 151s mSER^A 6 53.20 4.14 20.32 53.70 3.61 21.01 51.53 2.39 20.01 51.99 1.80 20.97 52.25 3.56 19.40 52.95 3.11 18.10 2 0 -5.68-999 ?-999 ?-999 ? CH3 ACY A 152s mARG^A 7 50.37 2.09 19.45 50.01 2.77 18.82 49.16 0.32 18.44 48.64 1.08 17.64 49.70 0.85 19.75 48.56 1.04 20.73 2 0 -4.11-999 ?-999 ?-999 ? CH3 ACY A 152s mILE^A 8 49.31 -0.98 18.23 49.81 -1.48 18.94 47.45 -2.25 17.39 47.42 -3.22 18.13 48.77 -1.59 17.02 49.80 -2.52 16.31 3 0 6.74-999 ?-999 ?-999 ? CH3 ACY A 152 mILE^A 9 46.36 -1.67 16.91 46.53 -0.85 16.36 44.72 -3.19 16.08 44.91 -2.88 14.91 45.03 -2.21 17.18 43.96 -1.10 17.31 3 0 8.83-999 ?-999 ?-999 ? O ACY A 152 mHIS^A 10 44.28 -4.39 16.45 44.16 -4.51 17.43 42.99 -6.46 15.92 42.82 -6.70 17.13 44.01 -5.43 15.46 45.31 -6.13 15.07 3 0 11.72-999 ?-999 ?-999 ? CH3 ACY A 152 mLEU^A 11 42.34 -7.10 14.95 42.54 -6.76 14.04 41.35 -9.10 14.01 41.82 -8.72 12.93 41.43 -8.22 15.23 40.03 -7.74 15.67 3 0 14.85-999 ?-999 ?-999 ? CH3 ACY A 152 mSER^A 12 40.75 -10.28 14.20 40.40 -10.41 15.13 39.25 -11.25 12.51 38.23 -11.02 13.18 40.62 -11.31 13.17 40.78 -12.68 13.81 2 0 18.18-999 ?-999 ?-999 ? CH3 ACY A 152 mVAL^A 13 39.22 -11.45 11.19 40.13 -11.55 10.79 37.89 -12.90 9.73 38.90 -13.40 9.19 37.96 -11.53 10.41 37.83 -10.38 9.36 3 0 21.51-999 ?-999 ?-999 ? CH3 ACY A 152 mGLU.A 14 36.72 -13.51 9.76 35.98 -12.98 10.18 36.08 -14.83 7.77 35.06 -15.41 7.43 36.56 -14.84 9.21 35.68 -15.68 10.13 2 0 24.85-999 ?-999 ?-999 ? CH3 ACY A 152 mLYS.A 15 36.87 -14.16 6.93 37.63 -13.71 7.39 38.04 -14.04 4.82 39.01 -13.59 5.44 36.65 -14.07 5.49 35.87 -12.79 5.15 2 0 26.67-999 ?-999 ?-999 ? CH3 ACY A 152 mPRO~A 16 38.15 -14.56 3.58 37.31 -14.94 3.19 40.05 -13.14 2.75 39.34 -12.18 2.51 39.44 -14.54 2.87 39.09 -15.09 1.49 3 0 27.35-999 ?-999 ?-999 ? CH3 ACY A 152 mTRP~A 17 41.37 -13.07 2.92 41.77 -13.96 3.11 41.85 -10.91 1.67 41.78 -9.69 1.84 42.16 -11.84 2.85 43.65 -12.20 2.89 3 0 24.96-999 ?-999 ?-999 ? CH3 ACY A 152 mALA~A 18 41.66 -11.48 0.48 41.73 -12.48 0.50 40.02 -9.99 -0.67 39.91 -8.82 -1.05 41.38 -10.71 -0.73 41.45 -11.61 -1.95 2 0 27.79-999 ?-999 ?-999 ? CH3 ACY A 152 mGLU~A 19 39.01 -10.70 -0.17 39.29 -11.62 0.10 37.52 -9.11 1.05 36.68 -8.21 0.94 37.65 -10.20 -0.01 36.73 -11.38 0.34 2 0 28.60-999 ?-999 ?-999 ? CH3 ACY A 152 mVAL~A 20 38.34 -9.19 2.09 38.92 -10.01 2.09 39.04 -6.91 2.60 38.57 -5.80 2.83 38.38 -8.17 3.14 39.09 -8.68 4.41 3 0 25.05-999 ?-999 ?-999 ? CH3 ACY A 152 mTYR~A 21 40.12 -7.09 1.85 40.43 -8.04 1.80 39.88 -5.32 0.12 39.82 -4.10 0.03 40.79 -5.99 1.16 42.08 -6.47 0.51 3 0 25.00-999 ?-999 ?-999 ? CH3 ACY A 152 mASP~A 22 39.20 -6.14 -0.68 39.37 -7.11 -0.53 37.26 -4.66 -1.08 37.10 -3.54 -1.56 38.28 -5.63 -1.69 37.59 -6.77 -2.44 2 0 28.55-999 ?-999 ?-999 ? CH3 ACY A 152 mPHE~A 23 36.61 -5.09 0.01 36.85 -6.02 0.29 36.25 -3.08 1.46 35.74 -1.96 1.37 35.63 -4.27 0.71 34.77 -5.11 1.66 3 0 27.69-999 ?-999 ?-999 ? CH3 ACY A 152 mALA~A 24 37.33 -3.32 2.20 37.69 -4.25 2.09 38.76 -1.23 2.37 38.90 -0.13 2.87 37.91 -2.30 3.08 38.70 -2.96 4.23 2 0 24.27-999 ?-999 ?-999 ? CH3 ACY A 152 mALA~A 25 39.32 -1.57 1.21 39.09 -2.49 0.89 39.43 0.34 -0.38 39.99 1.34 -0.83 40.21 -0.65 0.49 41.23 -1.43 -0.35 2 0 25.29-999 ?-999 ?-999 ? CH3 ACY A 152 mASN~A 26 38.15 0.03 -0.61 37.89 -0.86 -0.24 36.79 2.03 -0.42 35.99 1.80 0.51 37.23 0.89 -1.33 36.01 0.08 -1.78 2 0 28.35-999 ?-999 ?-999 ? CH3 ACY A 152 mPRO~A 27 37.30 3.26 -0.66 37.84 3.34 -1.50 35.59 4.73 0.39 35.18 5.19 1.44 37.07 4.39 0.25 37.84 5.54 -0.40 3 0 27.30-999 ?-999 ?-999 ? O ACY A 152 mGLY~A 28 34.81 4.48 -0.65 35.30 4.12 -1.45 32.56 3.78 0.29 31.36 4.01 0.50 33.36 4.70 -0.62-999.99-999.99-999.99 1 0 29.96-999 ?-999 ?-999 ? O ACY A 152 mASN~A 29 33.19 2.72 0.80 34.12 2.60 0.44 32.91 2.30 3.20 32.30 1.84 4.17 32.59 1.83 1.79 33.13 0.41 1.64 2 0 28.18-999 ?-999 ?-999 ? O ACY A 152 mMETA 30 33.88 3.21 3.31 34.22 3.54 2.43 33.36 4.28 5.57 33.47 4.04 6.78 34.38 3.67 4.60 35.56 4.63 4.41 2 0 25.03-999 ?-999 ?-999 ? O ACY A 152 mPRO~A 31 32.38 5.07 5.06 32.45 5.29 4.08 30.46 4.45 6.54 29.66 4.73 7.44 31.31 5.56 5.92 30.43 6.39 4.97 3 0 26.37-999 ?-999 ?-999 ? O ACY A 152 mARG~A 32 30.61 3.21 6.07 31.31 3.12 5.37 30.36 1.50 7.87 29.62 0.92 8.67 29.81 2.09 6.58 29.62 1.02 5.49 2 0 26.58-999 ?-999 ?-999 ? O ACY A 152 mTRP~A 33 31.67 1.67 8.09 32.14 2.20 7.38 33.16 2.15 10.06 33.42 1.91 11.27 32.32 1.14 9.27 33.14 -0.12 8.92 3 0 22.88-999 ?-999 ?-999 ? O ACY A 152 mALA~A 34 33.60 3.25 9.40 33.38 3.30 8.43 33.40 5.39 10.61 32.99 6.26 9.83 34.35 4.29 10.13 35.47 4.85 9.27 2 0 21.12-999 ?-999 ?-999 ? O ACY A 152 mALA~A 35 33.05 5.35 11.90 33.56 4.67 12.42 32.24 7.72 12.28 31.28 8.49 12.17 32.02 6.22 12.49 31.85 5.93 13.98 2 0 21.92-999 ?-999 ?-999 ? O ACY A 152 mGLY~A 36 33.51 8.13 12.23 34.18 7.41 12.42 33.46 9.95 10.53 33.41 11.14 10.23 33.87 9.52 11.93-999.99-999.99-999.99 1 0 21.92-999 ?-999 ?-999 ? O ACY A 152 mLEU~A 37 33.18 8.98 9.67 33.25 8.06 10.06 31.36 8.90 7.99 30.91 9.03 6.85 32.81 9.25 8.28 33.72 8.49 7.30 3 0 24.76-999 ?-999 ?-999 ? O ACY A 152 mALA~A 38 30.63 8.45 9.02 31.14 8.36 9.88 28.43 9.21 8.13 27.44 8.91 7.45 29.21 8.12 8.88 28.58 7.85 10.24 2 0 26.65-999 ?-999 ?-999 ? O ACY A 152 mGLY.A 39 28.88 10.46 8.24 29.64 10.57 8.88 28.48 11.50 5.96 27.67 12.02 5.20 28.29 11.57 7.47-999.99-999.99-999.99 1 0 29.09-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 40 29.56 10.85 5.51 30.16 10.52 6.24 31.26 10.92 3.66 31.99 11.67 4.33 29.83 10.64 4.09-999.99-999.99-999.99 1 0 29.60-999 ?-999 ?-999 ? O ACY A 151 mLEU.A 41 31.67 10.32 2.55 30.99 9.71 2.14 32.87 10.72 0.48 32.38 9.84 -0.22 33.00 10.54 1.98 33.96 9.38 2.31 3 0 28.48-999 ?-999 ?-999 ? O ACY A 151 mGLU^A 42 33.30 11.88 0.00 33.73 12.47 0.68 34.51 12.27 -2.09 35.51 12.70 -1.50 33.16 12.26 -1.41 32.51 13.64 -1.53 2 0 30.79-999 ?-999 ?-999 ? O ACY A 151 mALA^A 43 34.56 11.79 -3.33 33.69 11.41 -3.65 36.07 13.25 -4.59 35.16 13.98 -4.99 35.79 11.82 -4.12 35.69 10.86 -5.30 2 0 31.25-999 ?-999 ?-999 ? O ACY A 151 mASP^A 44 37.35 13.63 -4.55 37.99 12.87 -4.40 39.21 15.13 -5.26 40.17 15.23 -4.49 37.78 15.02 -4.69 37.70 15.71 -3.32 2 0 30.85-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 45 39.33 15.09 -6.59 38.45 14.95 -7.05 41.70 14.23 -6.92 42.75 14.63 -6.41 40.61 15.22 -7.30-999.99-999.99-999.99 1 0 31.83-999 ?-999 ?-999 ? O ACY A 151 mGLU.A 46 41.46 12.95 -7.19 40.60 12.82 -7.69 42.21 11.40 -5.32 42.43 10.23 -5.00 42.35 11.83 -6.78 43.83 12.06 -7.15 2 0 30.42-999 ?-999 ?-999 ? O ACY A 151 mASP^A 47 41.87 12.34 -4.43 41.76 13.25 -4.82 40.23 12.25 -2.54 39.34 12.47 -3.35 41.67 12.00 -3.01 42.69 12.69 -2.11 2 0 27.27-999 ?-999 ?-999 ? O ACY A 151 mTRP^A 48 40.03 12.20 -1.22 40.88 12.20 -0.68 38.50 13.18 0.47 39.43 13.50 1.21 38.70 12.15 -0.63 38.43 10.76 -0.08 3 0 26.73-999 ?-999 ?-999 ? O ACY A 151 mILE^A 49 37.28 13.67 0.59 36.61 13.25 -0.02 35.78 14.35 2.42 34.78 13.80 1.94 36.96 14.74 1.53 36.71 16.10 0.78 3 0 26.28-999 ?-999 ?-999 ? O ACY A 151 mALA^A 50 35.92 14.62 3.71 36.81 14.99 3.96 34.27 15.70 5.15 34.91 16.45 5.90 34.84 14.38 4.68 35.35 13.56 5.84 2 0 25.48-999 ?-999 ?-999 ? O ACY A 151 mLYS^A 51 33.05 15.98 4.71 32.61 15.20 4.26 31.51 17.37 6.11 30.62 16.53 6.30 32.40 17.29 4.88 31.54 17.59 3.64 2 0 27.71-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 52 31.75 18.38 6.96 32.66 18.78 6.89 30.91 18.76 9.38 31.84 18.11 9.87 30.71 18.84 7.89-999.99-999.99-999.99 1 0 27.82-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 53 30.04 19.46 10.11 29.52 20.14 9.59 30.72 20.13 12.44 30.73 21.35 12.25 29.88 19.24 11.55-999.99-999.99-999.99 1 0 27.08-999 ?-999 ?-999 ? O ACY A 151 mPRO.A 54 31.44 19.52 13.41 31.36 18.53 13.43 33.39 21.01 13.62 33.35 22.23 13.44 32.26 20.29 14.36 32.79 19.21 15.32 3 0 24.41-999 ?-999 ?-999 ? O ACY A 151 mLEU.A 55 34.40 20.23 13.22 34.38 19.33 13.64 34.84 20.27 10.92 34.62 19.08 10.62 35.42 20.63 12.27 36.70 19.81 12.53 3 0 22.56-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 56 34.57 21.28 10.10 34.89 22.17 10.42 34.63 20.30 7.77 34.02 19.91 6.76 33.86 21.06 8.85-999.99-999.99-999.99 1 0 25.52-999 ?-999 ?-999 ? O ACY A 151 mGLU^A 57 35.93 20.04 8.02 36.19 20.04 8.99 38.09 18.88 7.20 39.11 19.38 7.69 36.88 19.77 6.93 37.44 21.11 6.42 2 0 23.83-999 ?-999 ?-999 ? O ACY A 151 mVAL^A 58 37.99 17.59 6.87 37.05 17.27 6.72 39.31 16.09 5.36 38.32 15.69 4.74 39.18 16.75 6.73 39.33 15.68 7.85 3 0 21.43-999 ?-999 ?-999 ? O ACY A 151 mARG^A 59 40.55 15.99 4.90 41.23 16.40 5.50 41.57 14.01 3.97 42.33 13.93 4.95 40.89 15.35 3.65 41.82 16.27 2.88 2 0 22.32-999 ?-999 ?-999 ? O ACY A 151 mVAL^A 60 41.29 12.96 3.19 40.57 13.13 2.52 42.62 11.22 2.03 41.96 11.21 0.99 42.00 11.69 3.35 41.11 10.53 3.95 3 0 21.58-999 ?-999 ?-999 ? O ACY A 151 mASN^A 61 43.90 10.85 2.10 44.32 10.97 3.00 45.02 8.85 1.20 45.74 8.54 2.15 44.63 10.31 0.96 45.87 11.16 0.67 2 0 22.42-999 ?-999 ?-999 ? O ACY A 151 mPHE^A 62 44.54 7.95 0.34 43.99 8.35 -0.39 45.98 6.07 -0.34 46.25 6.64 -1.40 44.81 6.52 0.49 43.58 5.68 0.12 3 0 23.26-999 ?-999 ?-999 ? O ACY A 151 mALA.A 63 46.67 5.04 0.16 46.41 4.80 1.09 47.15 3.76 -1.88 45.97 3.40 -1.93 47.72 4.34 -0.58 48.31 3.21 0.28 2 0 23.84-999 ?-999 ?-999 ? O ACY A 151 mPRO.A 64 47.98 3.65 -2.93 48.94 3.90 -2.79 47.18 1.65 -4.13 47.74 0.97 -3.27 47.42 3.17 -4.18 48.48 3.54 -5.21 3 0 27.59-999 ?-999 ?-999 ? O ACY A 151 mHIS.A 65 46.34 1.14 -5.02 45.99 1.80 -5.69 47.19 -1.19 -5.14 48.09 -0.91 -5.94 45.98 -0.28 -4.98 44.84 -0.61 -5.96 3 0 28.64-999 ?-999 ?-999 ? CH3 ACY A 152 mASN.A 66 47.20 -2.25 -4.36 46.35 -2.42 -3.86 47.99 -4.50 -3.87 46.86 -4.77 -3.49 48.38 -3.09 -4.24 49.31 -2.51 -3.18 2 0 27.64-999 ?-999 ?-999 ? CH3 ACY A 152 mGLU.A 67 48.96 -5.41 -3.98 49.84 -5.06 -4.31 49.34 -7.18 -2.29 49.62 -8.36 -2.06 48.72 -6.79 -3.64 49.21 -7.67 -4.78 2 0 27.59-999 ?-999 ?-999 ? CH3 ACY A 152 mPHE.A 68 49.53 -6.19 -1.41 49.24 -5.30 -1.73 49.19 -6.22 1.08 49.63 -6.22 2.23 50.13 -6.43 -0.09 51.41 -5.61 0.08 3 0 23.96-999 ?-999 ?-999 ? CH3 ACY A 152 mGLY.A 69 47.90 -6.05 0.78 47.72 -6.12 -0.20 46.93 -4.44 2.48 46.32 -4.25 3.53 46.86 -5.79 1.79-999.99-999.99-999.99 1 0 22.43-999 ?-999 ?-999 ? CH3 ACY A 152 mVAL.A 70 47.67 -3.50 1.89 48.00 -3.78 0.99 46.85 -1.15 2.20 46.54 -0.88 1.03 47.95 -2.20 2.51 49.35 -1.67 2.06 3 0 20.97-999 ?-999 ?-999 ? CH3 ACY A 152 mILE.A 71 46.27 -0.57 3.26 46.60 -0.92 4.14 45.63 1.69 3.96 44.77 2.35 4.55 45.25 0.47 3.13 43.85 -0.01 3.58 3 0 20.97-999 ?-999 ?-999 ? CH3 ACY A 152 mASP.A 72 46.93 1.99 4.01 47.52 1.32 3.55 46.73 4.42 4.11 46.40 4.49 2.92 47.43 3.19 4.67 48.94 3.37 4.43 2 0 19.28-999 ?-999 ?-999 ? CH3 ACY A 152 mHIS^A 73 46.52 5.40 4.98 46.76 5.18 5.92 46.59 7.81 5.41 47.00 7.59 6.55 46.00 6.69 4.56 44.47 6.70 4.61 3 0 19.13-999 ?-999 ?-999 ? O ACY A 151 mVAL^A 74 46.67 8.99 4.81 46.43 8.97 3.84 45.85 11.11 5.67 45.16 11.43 4.69 47.08 10.21 5.51 48.20 10.97 4.74 3 0 17.28-999 ?-999 ?-999 ? O ACY A 151 mVAL^A 75 45.56 11.49 6.90 46.15 11.10 7.60 45.02 13.82 7.34 45.93 14.03 8.13 44.45 12.42 7.18 43.69 12.02 8.48 3 0 17.06-999 ?-999 ?-999 ? O ACY A 151 mTHR^A 76 44.50 14.77 6.58 43.82 14.45 5.92 43.90 16.87 7.61 42.74 17.02 7.24 44.92 16.16 6.74 45.12 16.87 5.38 2 0 17.81-999 ?-999 ?-999 ? O ACY A 151 mLEU.A 77 44.34 17.29 8.80 45.29 17.06 8.99 43.20 19.43 9.16 43.97 19.93 8.35 43.48 18.03 9.71 44.12 18.09 11.11 3 0 16.99-999 ?-999 ?-999 ? O ACY A 151 mPRO.A 78 42.07 20.04 9.59 41.52 19.49 10.22 42.80 22.44 9.35 42.82 23.46 8.62 41.69 21.39 9.17 40.53 21.74 10.12 3 0 19.96-999 ?-999 ?-999 ? O ACY A 151 mASP.A 79 43.68 22.19 10.32 43.51 21.35 10.82 46.04 22.84 9.77 47.03 23.56 9.88 44.79 23.10 10.61 45.13 23.11 12.12 2 0 18.35-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 80 45.98 21.81 8.91 45.13 21.29 8.96 47.97 20.33 8.40 48.76 19.87 7.59 47.08 21.51 8.00-999.99-999.99-999.99 1 0 18.12-999 ?-999 ?-999 ? O ACY A 151 mLEU.A 81 47.85 19.85 9.64 47.18 20.33 10.21 48.22 17.42 9.39 47.03 17.09 9.31 48.64 18.73 10.09 48.62 18.59 11.63 3 0 14.47-999 ?-999 ?-999 ? O ACY A 151 mLYS^A 82 49.21 16.71 8.85 50.11 17.13 8.97 49.35 14.31 9.12 50.44 14.27 9.69 49.00 15.44 8.17 49.84 15.35 6.90 2 0 14.66-999 ?-999 ?-999 ? O ACY A 151 mVAL^A 83 48.39 13.41 9.31 47.58 13.56 8.74 48.52 11.02 9.43 47.59 10.77 8.65 48.51 12.31 10.23 47.31 12.29 11.19 3 0 12.40-999 ?-999 ?-999 ? O ACY A 151 mTYR^A 84 49.58 10.24 9.61 50.23 10.58 10.28 49.21 7.78 9.67 49.63 7.53 10.81 49.75 8.99 8.88 51.23 8.81 8.50 3 0 13.36-999 ?-999 ?-999 ? O ACY A 151 mASN^A 85 48.27 7.05 9.07 48.02 7.38 8.16 48.00 4.59 8.90 47.44 4.36 7.82 47.66 5.88 9.68 46.13 5.99 9.75 2 0 14.30-999 ?-999 ?-999 ? O ACY A 151 mALA^A 86 48.91 3.77 9.43 49.35 4.09 10.27 48.04 1.56 9.05 47.57 1.43 10.19 49.21 2.48 8.78 50.48 1.89 9.32 2 0 14.85-999 ?-999 ?-999 ? CH3 ACY A 152 mLEU^A 87 47.53 0.94 7.99 48.03 1.13 7.14 46.55 -1.04 7.06 46.81 -0.78 5.88 46.36 0.07 8.08 45.04 0.86 7.86 3 0 15.91-999 ?-999 ?-999 ? CH3 ACY A 152 mARG^A 88 46.43 -2.28 7.52 46.05 -2.35 8.44 45.99 -4.66 7.02 45.50 -4.86 8.13 46.82 -3.42 6.72 48.31 -3.73 6.89 2 0 17.28-999 ?-999 ?-999 ? CH3 ACY A 152 mVAL^A 89 45.88 -5.50 6.00 46.42 -5.21 5.20 46.04 -7.85 5.57 46.67 -7.74 4.52 45.08 -6.71 6.02 43.83 -6.47 5.09 3 0 19.24-999 ?-999 ?-999 ? CH3 ACY A 152 mTHR^A 90 46.20 -8.89 6.39 45.66 -8.82 7.22 46.40 -11.37 6.36 45.48 -11.41 7.17 47.10 -10.03 6.08 48.43 -9.98 6.89 2 0 19.94-999 ?-999 ?-999 ? CH3 ACY A 152 mPRO^A 91 46.83 -12.47 5.68 47.59 -12.33 5.05 46.39 -14.28 7.31 47.50 -14.21 7.84 46.18 -13.77 5.89 46.90 -14.71 4.92 3 0 22.29-999 ?-999 ?-999 ? CH3 ACY A 152 mASN^A 92 45.33 -14.81 7.91 44.47 -14.69 7.41 44.78 -16.85 9.02 43.59 -17.00 9.29 45.43 -15.49 9.19 44.74 -14.68 10.30 2 0 21.23-999 ?-999 ?-999 ? CH3 ACY A 152 mGLY.A 93 45.55 -17.84 8.55 46.53 -17.64 8.55 43.98 -18.85 6.96 44.34 -18.25 5.93 44.97 -19.10 8.09-999.99-999.99-999.99 1 0 24.67-999 ?-999 ?-999 ? CH3 ACY A 152 mSER.A 94 42.72 -19.28 7.16 42.57 -19.73 8.04 40.96 -17.73 6.31 40.10 -17.38 5.49 41.68 -19.07 6.15 40.68 -20.23 6.14 2 0 26.90-999 ?-999 ?-999 ? CH3 ACY A 152 mGLY^A 95 41.32 -16.98 7.35 42.01 -17.39 7.94 41.83 -14.60 7.49 42.84 -14.80 6.80 40.76 -15.67 7.60-999.99-999.99-999.99 1 0 24.12-999 ?-999 ?-999 ? CH3 ACY A 152 mTHR^A 96 41.61 -13.49 8.19 40.87 -13.58 8.86 42.67 -11.60 9.33 41.82 -11.60 10.23 42.38 -12.28 8.00 41.59 -11.27 7.08 2 0 21.14-999 ?-999 ?-999 ? CH3 ACY A 152 mGLU^A 97 43.85 -11.00 9.45 44.51 -11.23 8.73 44.10 -8.65 10.01 44.82 -8.33 9.07 44.13 -10.08 10.55 45.49 -10.40 11.21 2 0 17.35-999 ?-999 ?-999 ? CH3 ACY A 152 mVAL^A 98 43.25 -7.81 10.59 42.67 -8.24 11.28 43.95 -5.61 11.32 43.70 -5.84 12.50 43.21 -6.38 10.23 41.76 -5.86 10.16 3 0 16.35-999 ?-999 ?-999 ? CH3 ACY A 152 mSER^A 99 44.86 -4.71 10.94 44.99 -4.62 9.95 45.76 -2.47 11.64 45.92 -2.07 10.48 45.60 -3.95 11.95 46.97 -4.57 12.22 2 0 13.05-999 ?-999 ?-999 ? CH3 ACY A 152 mPHE^A 100 45.74 -1.66 12.69 45.67 -2.14 13.57 46.92 0.23 13.54 46.87 -0.06 14.73 45.82 -0.21 12.59 44.45 0.39 12.98 3 0 11.97-999 ?-999 ?-999 ? CH3 ACY A 152 mTHR^A 101 47.93 0.92 13.02 47.89 1.02 12.03 48.67 2.87 14.35 48.75 3.85 13.58 49.00 1.46 13.86 50.35 1.50 13.10 2 0 9.83-999 ?-999 ?-999 ? CH3 ACY A 152 mLEU^A 102 48.33 2.97 15.63 48.35 2.10 16.13 49.15 4.92 16.87 49.78 4.38 17.80 47.95 4.23 16.25 46.85 4.03 17.30 3 0 8.90-999 ?-999 ?-999 ? O ACY A 152 mLEU^A 103 49.46 6.12 16.36 48.85 6.42 15.62 50.07 7.96 17.80 49.10 8.66 17.50 50.59 6.91 16.84 51.36 7.55 15.68 3 0 7.12-999 ?-999 ?-999 ? O ACY A 151 mARG.A 104 50.70 8.05 18.96 51.42 7.37 19.11 50.80 10.45 19.44 51.98 10.67 19.24 50.35 9.07 19.93 51.01 8.74 21.27 2 0 -4.40-999 ?-999 ?-999 ? O ACY A 151s mLEU.A 105 49.87 11.36 19.23 48.93 11.02 19.34 50.83 13.48 20.05 50.56 13.16 21.21 50.22 12.74 18.86 49.02 13.51 18.28 3 0 4.63-999 ?-999 ?-999 ? O ACY A 151 mGLU.A 106 51.69 14.45 19.74 51.81 14.57 18.75 51.42 15.92 21.73 50.35 16.42 21.35 52.39 15.27 20.73 53.18 16.36 20.00 2 0 4.26-999 ?-999 ?-999 ? O ACY A 151 mGLY.A 107 51.81 15.89 23.01 52.66 15.40 23.16 49.75 15.85 24.49 49.00 16.42 25.27 51.05 16.52 24.09-999.99-999.99-999.99 1 0 6.49-999 ?-999 ?-999 ? O ACY A 151 mMETA 108 49.48 14.65 23.96 50.20 14.31 23.36 48.25 13.34 25.66 49.27 12.83 26.13 48.25 13.90 24.25 48.10 12.72 23.29 2 0 6.80-999 ?-999 ?-999 ? O ACY A 151 mTHR~A 109 47.10 13.41 26.33 46.39 13.95 25.89 46.79 11.21 27.40 46.44 10.76 26.31 46.96 12.73 27.61 45.76 13.26 28.41 2 0 9.39-999 ?-999 ?-999 ? O ACY A 151 mASP~A 110 47.04 10.44 28.45 47.47 10.92 29.22 45.24 8.77 28.07 44.97 7.91 27.24 46.71 9.01 28.45 47.04 8.41 29.81 2 0 9.95-999 ?-999 ?-999 ? O ACY A 152 mGLU~A 111 44.32 9.54 28.64 44.68 10.20 29.30 42.60 9.72 26.85 41.73 9.10 26.26 42.90 9.41 28.31 41.99 10.26 29.20 2 0 11.91-999 ?-999 ?-999 ? O ACY A 152 mASP~A 112 43.32 10.68 26.27 44.00 11.10 26.86 43.45 9.90 23.98 42.70 9.55 23.07 43.09 11.06 24.87 43.89 12.32 24.48 2 0 11.31-999 ?-999 ?-999 ? O ACY A 151 mPHE~A 113 44.58 9.28 24.26 45.07 9.68 25.04 44.13 6.92 23.65 43.88 6.20 22.67 45.06 8.11 23.52 46.48 7.74 23.97 3 0 8.89-999 ?-999 ?-999 ? O ACY A 152 mGLU~A 114 43.60 6.71 24.86 43.84 7.39 25.55 41.40 5.68 24.43 40.86 4.69 23.96 42.76 5.55 25.12 42.57 5.30 26.62 2 0 8.60-999 ?-999 ?-999 ? O ACY A 152 mGLN~A 115 40.88 6.90 24.37 41.41 7.59 24.87 39.80 6.96 22.17 38.94 6.36 21.53 39.63 7.20 23.66 39.22 8.65 23.89 2 0 12.07-999 ?-999 ?-999 ? O ACY A 152 mASP~A 116 40.91 7.46 21.62 41.45 8.01 22.25 41.32 5.72 19.93 40.72 5.27 18.95 41.29 7.22 20.23 42.68 7.81 19.97 2 0 11.42-999 ?-999 ?-999 ? O ACY A 152 mALA~A 117 42.00 4.95 20.79 42.39 5.45 21.57 40.85 2.73 20.72 40.64 1.75 20.02 42.16 3.51 20.60 43.25 2.94 21.57 2 0 8.84-999 ?-999 ?-999 ? O ACY A 152 mSER~A 118 39.97 3.15 21.61 40.24 3.94 22.15 37.75 2.77 20.59 36.95 1.93 20.19 38.71 2.44 21.74 38.09 2.64 23.11 2 0 11.40-999 ?-999 ?-999 ? O ACY A 152 mALA~A 119 37.91 3.96 20.02 38.55 4.55 20.51 37.65 3.61 17.54 36.83 3.21 16.72 37.20 4.38 18.80 37.37 5.88 18.59 2 0 14.11-999 ?-999 ?-999 ? O ACY A 152 mILE~A 120 38.96 3.42 17.38 39.53 3.85 18.09 39.04 1.19 16.33 38.64 0.61 15.32 39.48 2.65 16.25 41.01 2.78 16.13 3 0 13.08-999 ?-999 ?-999 ? O ACY A 152 mTHR~A 121 39.11 0.63 17.54 39.50 1.24 18.23 37.22 -0.92 17.44 36.89 -1.95 16.87 38.66 -0.72 17.83 38.80 -1.04 19.34 2 0 12.77-999 ?-999 ?-999 ? O ACY A 152 mALA~A 122 36.37 0.05 17.75 36.78 0.83 18.23 34.74 0.03 15.90 33.85 -0.64 15.36 34.95 -0.05 17.41 34.14 1.02 18.15 2 0 16.22-999 ?-999 ?-999 ? O ACY A 152 mASP~A 123 35.56 0.83 15.23 36.18 1.36 15.80 35.94 -0.42 13.15 35.31 -0.87 12.20 35.53 0.92 13.77 36.42 2.06 13.27 2 0 17.56-999 ?-999 ?-999 ? O ACY A 152 mLEU~A 124 36.97 -1.08 13.69 37.41 -0.60 14.45 36.37 -3.48 13.51 36.11 -4.37 12.70 37.40 -2.39 13.18 38.78 -2.80 13.69 3 0 16.74-999 ?-999 ?-999 ? O ACY A 152 mGLU~A 125 35.80 -3.41 14.71 36.15 -2.68 15.30 33.52 -4.25 14.18 32.90 -5.28 13.88 34.74 -4.33 15.10 34.33 -4.09 16.56 2 0 18.14-999 ?-999 ?-999 ? O ACY A 152 mMETA 126 33.20 -3.03 13.73 33.78 -2.30 14.08 32.40 -3.34 11.40 31.52 -3.84 10.73 32.08 -2.81 12.80 31.70 -1.33 12.72 2 0 21.22-999 ?-999 ?-999 ? O ACY A 152 mLEU~A 127 33.66 -3.21 10.99 34.23 -2.66 11.60 34.03 -5.34 9.80 33.49 -5.95 8.87 34.16 -3.82 9.75 35.61 -3.42 9.49 3 0 21.63-999 ?-999 ?-999 ? O ACY A 152 mLYS~A 128 34.52 -5.95 10.88 35.00 -5.34 11.50 32.88 -7.80 10.96 32.56 -8.64 10.14 34.35 -7.39 11.10 34.92 -7.81 12.46 2 0 21.65-999 ?-999 ?-999 ? O ACY A 152 mSER~A 129 32.00 -7.17 11.75 32.42 -6.52 12.38 29.97 -7.42 10.26 29.26 -8.35 9.87 30.54 -7.40 11.68 29.78 -6.35 12.49 2 0 24.20-999 ?-999 ?-999 ? O ACY A 152 mLEU~A 130 30.27 -6.36 9.50 30.84 -5.69 9.97 30.24 -7.39 7.24 29.42 -7.96 6.52 29.82 -6.21 8.12 30.34 -4.89 7.52 3 0 26.42-999 ?-999 ?-999 ? O ACY A 152 mLEU~A 131 31.51 -7.76 7.33 32.03 -7.29 8.04 31.56 -10.18 6.74 31.32 -10.97 5.83 32.08 -8.78 6.44 33.60 -8.73 6.49 3 0 26.67-999 ?-999 ?-999 ? O ACY A 152 mGLU~A 132 31.36 -10.45 8.03 31.51 -9.67 8.63 29.43 -12.01 8.46 28.97 -13.11 8.77 30.95 -11.77 8.52 31.48 -11.98 9.94 2 0 27.34-999 ?-999 ?-999 ? O ACY A 152 mALA~A 133 28.67 -10.99 8.05 29.17 -10.14 7.90 26.88 -11.55 6.42 27.52 -11.11 5.46 27.22 -11.13 7.86 26.50 -9.83 8.22 2 0 30.11-999 ?-999 ?-999 ? O ACY A 152 mMETB 1 48.42 34.52 17.84 49.15 34.89 18.41 46.53 35.08 16.31 45.60 35.64 16.89 47.32 33.96 16.99 46.39 33.05 17.81 2 0 23.97-999 ?-999 ?-999 ? O ACY A 151 mPRO.B 2 46.90 35.41 15.05 47.55 34.78 14.63 44.87 36.51 14.07 44.26 35.45 14.20 46.37 36.60 14.37 47.17 36.65 13.06 3 0 27.27-999 ?-999 ?-999 ? O ACY A 151 mVAL.B 3 44.30 37.65 13.68 44.91 38.44 13.72 42.76 36.99 11.91 43.57 37.15 11.00 42.92 37.74 13.23 42.46 39.23 13.12 3 0 29.73-999 ?-999 ?-999 ? O ACY A 151 mMETB 4 41.72 36.17 11.82 41.13 36.18 12.62 40.41 35.86 9.71 39.50 36.59 10.12 41.50 35.33 10.65 41.13 33.91 11.10 2 0 29.05-999 ?-999 ?-999 ? O ACY A 151 mGLN.B 5 40.53 35.48 8.44 41.40 35.04 8.23 38.22 34.96 7.84 38.28 33.92 8.50 39.48 35.70 7.43 39.93 35.17 6.07 2 0 31.54-999 ?-999 ?-999 ? O ACY A 151 mSER^B 6 37.08 35.48 7.45 37.14 36.26 6.82 34.68 34.97 6.98 34.69 35.64 5.94 35.84 34.93 7.95 35.45 35.57 9.28 2 0 32.59-999 ?-999 ?-999 ? O ACY A 151 mARG^B 7 33.67 34.21 7.37 33.82 33.75 8.24 31.39 33.77 7.66 31.59 32.92 8.53 32.46 34.04 6.62 32.64 32.84 5.71 2 0 34.52-999 ?-999 ?-999 ? O ACY A 151 mILE^B 8 30.29 34.53 7.63 30.32 35.30 6.99 28.06 33.51 7.65 27.47 34.10 6.75 29.15 34.19 8.48 28.61 35.39 9.30 3 0 36.05-999 ?-999 ?-999 ? O ACY A 151 mILE^B 9 27.88 32.21 7.92 28.48 31.85 8.63 25.59 31.55 8.01 25.58 31.41 9.24 26.89 31.41 7.23 27.30 29.91 7.16 3 0 36.47-999 ?-999 ?-999 ? O ACY A 151 mHIS^B 10 24.49 31.84 7.33 24.60 31.92 6.34 22.00 31.72 7.19 22.04 31.81 5.97 23.23 32.01 8.04 23.16 33.44 8.61 3 0 39.28-999 ?-999 ?-999 ? O ACY A 151 mLEU^B 11 20.90 31.40 7.86 21.03 31.28 8.84 18.46 31.41 8.15 18.66 31.47 9.37 19.61 31.23 7.18 19.51 29.86 6.49 3 0 42.06-999 ?-999 ?-999 ? O ACY A 151 mSER^B 12 17.25 31.45 7.61 17.22 31.35 6.62 15.30 30.34 8.67 15.25 29.46 7.80 16.07 31.64 8.45 15.16 32.72 7.86 2 0 44.80-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 13 14.71 30.23 9.86 14.89 31.00 10.48 12.52 29.60 10.65 12.43 30.56 11.43 13.90 29.07 10.22 14.56 28.20 11.33 3 0 45.12-999 ?-999 ?-999 ? O ACY A 151 mGLU.B 14 11.48 29.00 10.09 11.70 28.22 9.51 9.52 28.76 11.54 8.50 28.08 11.45 10.12 29.47 10.33 9.28 29.27 9.07 2 0 48.61-999 ?-999 ?-999 ? O ACY A 151 mLYS.B 15 10.20 28.93 12.66 11.06 29.42 12.54 10.16 29.56 14.93 11.12 30.30 14.65 9.75 28.46 13.96 10.44 27.12 14.32 2 0 47.88-999 ?-999 ?-999 ? O ACY A 151 mPRO~B 16 9.43 29.68 16.06 8.64 29.07 16.14 11.24 30.48 17.54 11.79 29.39 17.47 9.80 30.66 17.08 8.84 30.35 18.24 3 0 48.29-999 ?-999 ?-999 ? O ACY A 151 mTRP~B 17 11.83 31.56 18.00 11.23 32.36 18.03 13.51 30.60 19.57 14.52 29.90 19.54 13.22 31.60 18.44 13.54 33.04 18.83 3 0 45.50-999 ?-999 ?-999 ? O ACY A 151 mALA~B 18 12.61 30.53 20.54 11.80 31.10 20.38 12.82 28.19 21.47 13.58 27.48 22.11 12.78 29.70 21.74 11.72 30.03 22.77 2 0 44.99-999 ?-999 ?-999 ? O ACY A 151 mGLU~B 19 12.01 27.71 20.53 11.43 28.39 20.08 13.10 25.86 19.24 13.45 24.68 19.17 11.99 26.28 20.22 10.60 25.80 19.77 2 0 44.46-999 ?-999 ?-999 ? O ACY A 151 mVAL~B 20 13.65 26.83 18.51 13.21 27.72 18.57 16.07 26.43 18.58 16.92 25.58 18.34 14.83 26.55 17.68 15.05 27.61 16.58 3 0 42.05-999 ?-999 ?-999 ? O ACY A 151 mTYR~B 21 16.16 27.27 19.60 15.41 27.94 19.65 17.20 25.97 21.44 18.22 25.30 21.66 17.26 27.21 20.55 17.33 28.47 21.42 3 0 39.89-999 ?-999 ?-999 ? O ACY A 151 mASP~B 22 16.01 25.67 21.97 15.28 26.30 21.72 16.24 23.20 22.14 16.82 22.31 22.76 15.83 24.51 22.84 14.39 24.43 23.36 2 0 40.26-999 ?-999 ?-999 ? O ACY A 151 mPHE~B 23 15.95 23.11 20.85 15.44 23.89 20.48 17.86 21.99 19.71 18.60 21.04 20.01 16.35 21.96 20.05 15.49 21.89 18.78 3 0 38.99-999 ?-999 ?-999 ? O ACY A 151 mALA~B 24 18.32 23.09 19.11 17.64 23.82 19.03 20.76 23.27 19.75 21.92 22.92 19.52 19.70 23.19 18.64 19.84 24.35 17.68 2 0 36.25-999 ?-999 ?-999 ? O ACY A 151 mALA~B 25 20.38 23.74 20.93 19.42 24.02 20.97 21.40 22.48 22.85 22.18 22.37 23.80 21.30 23.80 22.07 20.92 24.94 23.01 2 0 34.86-999 ?-999 ?-999 ? O ACY A 151 mASN~B 26 20.59 21.49 22.46 19.94 21.76 21.75 21.77 19.38 22.30 21.58 19.01 21.13 20.68 20.15 23.03 19.33 19.44 22.88 2 0 34.36-999 ?-999 ?-999 ? O ACY A 151 mPRO~B 27 22.93 19.16 22.95 22.97 19.43 23.91 23.70 17.08 21.82 24.28 16.55 20.87 24.03 18.52 22.20 25.22 18.59 23.18 3 0 30.68-999 ?-999 ?-999 ? O ACY A 151 mGLY~B 28 22.76 16.46 22.54 22.47 16.97 23.35 21.41 15.14 20.88 21.11 14.07 20.35 22.22 15.16 22.17-999.99-999.99-999.99 1 0 31.18-999 ?-999 ?-999 ? O ACY A 152 mASN~B 29 21.05 16.32 20.38 21.31 17.10 20.95 21.30 16.70 17.94 20.91 16.64 16.78 20.35 16.45 19.10 19.35 17.61 19.14 2 0 33.75-999 ?-999 ?-999 ? O ACY A 152 mMETB 30 22.56 17.00 18.25 22.77 16.97 19.23 23.80 16.29 16.11 23.87 16.67 14.94 23.51 17.34 17.20 24.78 17.91 17.79 2 0 31.20-999 ?-999 ?-999 ? O ACY A 151 mPRO~B 31 23.97 14.99 16.48 24.01 14.81 17.46 22.96 13.95 14.39 23.20 13.54 13.26 24.06 13.93 15.46 23.98 12.64 16.29 3 0 30.19-999 ?-999 ?-999 ? O ACY A 152 mARG~B 32 21.78 14.46 14.74 21.74 14.78 15.69 20.81 15.54 12.70 20.11 15.47 11.69 20.64 14.53 13.82 19.34 14.82 14.57 2 0 33.86-999 ?-999 ?-999 ? O ACY A 152 mTRP~B 33 21.72 16.50 12.88 22.25 16.42 13.72 23.34 17.99 11.56 23.60 18.52 10.48 21.89 17.58 11.89 21.00 18.80 12.22 3 0 33.91-999 ?-999 ?-999 ? O ACY A 151 mALA~B 34 24.28 17.79 12.48 23.94 17.46 13.36 26.36 16.80 11.60 26.56 15.82 12.33 25.70 18.07 12.17 26.44 18.58 13.40 2 0 30.37-999 ?-999 ?-999 ? O ACY A 151 mALA~B 35 26.67 16.82 10.30 26.57 17.72 9.88 28.42 15.02 10.11 28.55 13.79 10.19 27.12 15.62 9.56 27.21 15.89 8.06 2 0 29.54-999 ?-999 ?-999 ? O ACY A 151 mGLY~B 36 29.36 15.87 10.51 29.14 16.83 10.35 30.33 14.60 12.40 31.21 13.89 12.89 30.59 15.40 11.13-999.99-999.99-999.99 1 0 25.74-999 ?-999 ?-999 ? O ACY A 151 mLEU~B 37 29.11 14.73 12.93 28.50 15.31 12.39 27.70 12.97 13.96 27.34 12.29 14.92 28.72 14.07 14.17 28.16 15.08 15.19 3 0 26.28-999 ?-999 ?-999 ? O ACY A 151 mALA~B 38 27.24 12.79 12.72 27.62 13.44 12.06 26.49 10.40 13.10 25.51 9.72 13.44 26.28 11.73 12.37 26.26 11.48 10.86 2 0 28.49-999 ?-999 ?-999 ? O ACY A 152 mGLY.B 39 27.75 10.03 13.33 28.44 10.67 12.99 27.95 8.81 15.53 28.30 7.84 16.19 28.08 8.78 14.01-999.99-999.99-999.99 1 0 25.25-999 ?-999 ?-999 ? O ACY A 152 mGLY.B 40 27.47 9.93 16.07 27.29 10.65 15.41 28.11 11.07 18.26 29.15 11.52 17.76 27.24 10.06 17.52-999.99-999.99-999.99 1 0 25.27-999 ?-999 ?-999 ? O ACY A 152 mLEU.B 41 27.67 11.42 19.47 26.81 10.98 19.72 28.07 11.96 21.80 26.91 12.02 22.22 28.38 12.35 20.35 27.95 13.80 20.07 3 0 24.65-999 ?-999 ?-999 ? O ACY A 152 mGLU^B 42 29.10 11.55 22.53 29.98 11.61 22.07 29.29 12.13 24.94 30.32 12.78 24.82 28.93 11.06 23.90 29.81 9.81 24.15 2 0 23.26-999 ?-999 ?-999 ? O ACY A 152 mALA^B 43 28.45 12.28 25.96 27.58 11.79 25.85 29.99 12.50 27.87 30.09 11.28 28.06 28.78 13.09 27.14 27.59 13.19 28.08 2 0 24.56-999 ?-999 ?-999 ? O ACY A 152 mASP^B 44 30.91 13.38 28.27 30.67 14.33 28.10 32.73 14.06 29.80 33.35 15.02 29.32 32.17 12.96 28.90 33.19 12.56 27.83 2 0 21.99-999 ?-999 ?-999 ? O ACY A 152 mGLY.B 45 32.50 13.91 31.10 31.90 13.14 31.30 32.60 16.24 32.09 33.34 17.14 32.50 33.07 14.79 32.13-999.99-999.99-999.99 1 0 23.29-999 ?-999 ?-999 ? O ACY A 152 mGLU.B 46 31.37 16.44 31.62 30.87 15.59 31.47 31.32 18.37 30.04 31.19 19.57 29.78 30.79 17.77 31.35 30.95 18.73 32.54 2 0 25.93-999 ?-999 ?-999 ? O ACY A 151 mASP^B 47 31.92 17.51 29.21 32.13 16.64 29.64 31.66 16.74 26.94 31.06 15.79 27.43 32.24 17.83 27.82 33.75 17.92 27.59 2 0 23.47-999 ?-999 ?-999 ? O ACY A 151 mTRP^B 48 31.85 16.87 25.64 32.35 17.70 25.37 32.54 15.42 23.87 33.47 16.17 23.60 31.36 15.89 24.70 30.23 16.47 23.85 3 0 23.18-999 ?-999 ?-999 ? O ACY A 151 mILE^B 49 32.52 14.15 23.51 31.75 13.62 23.88 32.82 12.92 21.48 31.82 12.22 21.65 33.53 13.58 22.65 34.46 12.59 23.42 3 0 20.48-999 ?-999 ?-999 ? O ACY A 151 mALA^B 50 33.31 13.19 20.28 33.99 13.93 20.25 34.02 11.52 18.72 35.15 11.98 18.51 32.88 12.45 19.11 32.53 13.39 17.99 2 0 21.11-999 ?-999 ?-999 ? O ACY A 151 mLYS^B 51 33.72 10.23 18.64 32.79 10.03 18.95 33.99 8.51 16.98 32.76 8.51 16.90 34.66 9.20 18.17 34.92 8.16 19.27 2 0 18.34-999 ?-999 ?-999 ? O ACY A 152 mGLY.B 52 34.75 7.94 16.04 34.21 7.42 15.37 36.60 8.34 14.53 36.90 9.48 14.19 36.20 8.03 15.96-999.99-999.99-999.99 1 0 17.47-999 ?-999 ?-999 ? O ACY A 152 mGLY.B 53 36.62 7.30 13.69 36.55 6.41 14.14 38.14 7.70 11.77 39.04 6.90 12.08 36.74 7.48 12.26-999.99-999.99-999.99 1 0 18.91-999 ?-999 ?-999 ? O ACY A 152 mPRO.B 54 38.35 8.75 10.95 37.52 9.26 10.71 40.52 9.69 11.63 41.65 9.24 11.89 39.69 9.10 10.48 39.42 10.17 9.41 3 0 17.99-999 ?-999 ?-999 ? O ACY A 151 mLEU.B 55 39.91 10.66 12.32 38.96 10.81 12.03 40.51 10.82 14.77 40.92 11.48 15.73 40.52 11.44 13.38 39.79 12.77 13.49 3 0 15.54-999 ?-999 ?-999 ? O ACY A 151 mGLY.B 56 40.02 9.59 14.89 39.75 9.17 14.03 38.98 9.59 17.23 38.03 8.97 17.70 39.90 8.92 16.19-999.99-999.99-999.99 1 0 15.07-999 ?-999 ?-999 ? O ACY A 151 mGLU^B 57 39.26 10.85 17.58 39.94 11.30 17.00 38.76 13.00 18.68 39.84 13.53 18.43 38.63 11.49 18.73 39.22 10.94 20.04 2 0 15.45-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 58 37.63 13.67 18.93 36.85 13.07 19.08 36.67 15.50 20.18 35.66 14.84 20.43 37.54 15.12 18.98 36.93 15.66 17.65 3 0 16.91-999 ?-999 ?-999 ? O ACY A 151 mARG^B 59 37.08 16.53 20.92 37.96 16.92 20.63 35.51 18.29 21.68 35.97 19.13 20.91 36.28 17.03 22.04 37.13 17.27 23.28 2 0 18.48-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 60 34.30 18.40 22.23 34.01 17.60 22.76 33.03 20.13 23.41 32.55 19.38 24.26 33.50 19.60 22.06 32.32 19.40 21.06 3 0 21.97-999 ?-999 ?-999 ? O ACY A 151 mASN^B 61 33.25 21.43 23.58 33.72 21.86 22.81 31.82 23.20 24.37 32.07 24.04 23.50 32.85 22.15 24.78 34.07 22.81 25.43 2 0 23.87-999 ?-999 ?-999 ? O ACY A 151 mPHE^B 62 30.64 23.15 24.98 30.55 22.41 25.65 29.48 25.25 25.65 29.83 25.08 26.82 29.58 24.12 24.63 28.21 23.44 24.46 3 0 27.62-999 ?-999 ?-999 ? O ACY A 151 mALA.B 63 29.01 26.39 25.17 29.01 26.43 24.17 27.45 26.97 26.95 26.63 26.14 26.53 28.56 27.48 26.02 28.02 28.62 25.16 2 0 30.37-999 ?-999 ?-999 ? O ACY A 151 mPRO.B 64 27.42 27.46 28.21 28.20 28.05 28.45 24.97 27.64 28.59 24.93 28.61 27.83 26.33 27.14 29.13 26.70 27.89 30.41 3 0 32.67-999 ?-999 ?-999 ? O ACY A 151 mHIS.B 65 23.89 26.96 28.98 24.07 26.20 29.60 22.19 28.74 28.97 22.19 29.03 30.16 22.55 27.33 28.51 21.49 26.31 28.95 3 0 35.87-999 ?-999 ?-999 ? O ACY A 151 mASN.B 66 21.91 29.60 27.99 21.87 29.19 27.08 20.38 31.53 27.65 19.65 30.79 26.99 21.69 31.01 28.25 22.86 31.84 27.72 2 0 38.33-999 ?-999 ?-999 ? O ACY A 151 mGLU.B 67 20.12 32.81 27.88 20.81 33.28 28.42 19.13 34.23 26.07 18.21 34.93 25.62 18.91 33.45 27.38 18.35 34.39 28.45 2 0 41.79-999 ?-999 ?-999 ? O ACY A 151 mPHE.B 68 20.32 34.10 25.47 20.91 33.41 25.89 20.72 34.14 22.96 21.15 34.69 21.94 20.70 34.89 24.28 22.04 35.62 24.49 3 0 40.78-999 ?-999 ?-999 ? O ACY A 151 mGLY.B 69 20.23 32.91 22.95 19.78 32.64 23.81 21.76 31.62 21.40 22.01 31.19 20.27 20.33 32.03 21.78-999.99-999.99-999.99 1 0 39.39-999 ?-999 ?-999 ? O ACY A 151 mVAL.B 70 22.70 31.76 22.33 22.37 32.07 23.21 24.41 29.98 22.15 24.16 29.38 23.20 24.11 31.47 22.01 25.07 32.28 22.91 3 0 35.92-999 ?-999 ?-999 ? O ACY A 151 mILE.B 71 24.92 29.37 21.08 25.02 29.96 20.28 26.73 27.76 20.66 27.08 26.73 20.08 25.28 27.96 21.11 24.36 27.09 20.20 3 0 33.06-999 ?-999 ?-999 ? O ACY A 151 mASP.B 72 27.57 28.76 20.95 27.12 29.56 21.34 29.61 27.34 21.16 29.19 26.78 22.18 29.01 28.68 20.70 29.74 29.79 21.45 2 0 30.30-999 ?-999 ?-999 ? O ACY A 151 mHIS^B 73 30.58 26.83 20.41 30.73 27.30 19.54 32.82 25.72 20.49 33.18 26.32 19.48 31.34 25.67 20.89 30.69 24.35 20.46 3 0 26.69-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 74 33.67 25.14 21.34 33.24 24.81 22.18 35.39 23.56 20.71 35.02 22.65 21.44 35.10 25.01 21.06 35.97 25.49 22.26 3 0 23.21-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 75 36.01 23.34 19.55 36.19 24.17 19.02 37.90 21.82 19.35 38.71 22.66 18.94 36.41 22.01 19.13 36.05 21.75 17.65 3 0 20.58-999 ?-999 ?-999 ? O ACY A 151 mTHR^B 76 38.26 20.71 20.01 37.49 20.17 20.35 40.03 19.17 19.30 39.62 18.02 19.52 39.66 20.33 20.22 39.98 19.96 21.71 2 0 16.84-999 ?-999 ?-999 ? O ACY A 151 mLEU.B 77 40.78 19.50 18.25 40.94 20.48 18.16 42.30 17.60 18.07 42.85 18.00 19.11 41.33 18.52 17.32 42.01 19.22 16.14 3 0 15.00-999 ?-999 ?-999 ? O ACY A 151 mPRO.B 78 42.49 16.36 17.57 42.01 16.18 16.72 44.82 15.79 18.36 45.61 15.16 19.13 43.35 15.37 18.24 43.20 14.13 17.35 3 0 11.68-999 ?-999 ?-999 ? O ACY A 151 mASP.B 79 45.20 16.83 17.61 44.52 17.17 16.96 46.53 18.53 18.78 47.55 19.16 19.04 46.54 17.40 17.76 47.12 17.84 16.42 2 0 10.16-999 ?-999 ?-999 ? O ACY A 151 mGLY.B 80 45.35 18.81 19.35 44.57 18.32 18.96 44.88 21.17 20.08 44.75 22.01 20.97 45.24 19.74 20.44-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? O ACY A 151 mLEU.B 81 44.72 21.47 18.79 44.94 20.74 18.14 42.80 23.06 18.82 41.93 22.24 18.52 44.26 22.82 18.42 44.46 23.16 16.94 3 0 15.26-999 ?-999 ?-999 ? O ACY A 151 mLYS^B 82 42.56 24.17 19.51 43.38 24.71 19.72 40.59 25.55 18.89 41.16 26.60 18.60 41.21 24.57 19.90 41.21 25.17 21.31 2 0 18.37-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 83 39.42 25.17 18.37 39.05 24.35 18.80 37.41 26.42 17.80 36.53 25.65 18.18 38.74 25.88 17.28 38.49 24.94 16.06 3 0 21.37-999 ?-999 ?-999 ? O ACY A 151 mTYR^B 84 37.28 27.74 17.81 38.05 28.25 17.42 35.05 28.66 17.25 35.33 29.34 16.26 36.10 28.39 18.34 36.51 29.68 19.07 3 0 24.81-999 ?-999 ?-999 ? O ACY A 151 mASN^B 85 33.85 28.10 17.42 33.77 27.55 18.26 31.66 29.08 17.12 31.01 28.61 18.05 32.77 28.27 16.47 32.17 26.93 16.01 2 0 27.49-999 ?-999 ?-999 ? O ACY A 151 mALA^B 86 31.43 30.29 16.64 32.06 30.61 15.94 29.07 30.66 16.37 29.06 30.67 15.14 30.31 31.06 17.15 30.58 32.55 17.04 2 0 31.01-999 ?-999 ?-999 ? O ACY A 151 mLEU^B 87 28.04 30.27 17.11 28.22 30.31 18.09 25.67 30.42 17.43 25.69 30.28 18.64 26.77 29.83 16.56 26.71 28.30 16.54 3 0 33.14-999 ?-999 ?-999 ? O ACY A 151 mARG^B 88 24.73 31.11 16.81 24.77 31.07 15.81 22.42 31.82 16.80 22.39 31.75 15.56 23.72 31.85 17.55 24.17 33.30 17.75 2 0 36.65-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 89 21.33 31.87 17.57 21.55 31.93 18.54 19.32 33.14 17.59 19.50 33.46 18.77 19.96 31.86 17.06 19.26 30.54 17.55 3 0 39.86-999 ?-999 ?-999 ? O ACY A 151 mTHR^B 90 18.65 33.92 16.73 18.58 33.53 15.81 16.68 35.42 16.44 16.42 34.82 15.39 18.06 35.22 17.11 19.01 36.45 16.80 2 0 43.25-999 ?-999 ?-999 ? O ACY A 151 mPRO^B 91 15.77 36.21 17.07 16.04 36.60 17.95 14.55 37.13 15.07 15.35 38.05 14.87 14.47 36.44 16.43 13.69 37.31 17.44 3 0 46.97-999 ?-999 ?-999 ? O ACY A 151 mASN^B 92 13.73 36.66 14.14 13.22 35.84 14.42 12.11 37.32 12.51 11.55 36.37 11.94 13.60 37.28 12.83 14.42 36.53 11.77 2 0 48.64-999 ?-999 ?-999 ? O ACY A 151 mGLY.B 93 11.46 38.41 12.90 12.04 39.18 13.16 9.48 37.34 13.85 9.96 37.18 14.98 10.00 38.44 12.93-999.99-999.99-999.99 1 0 52.24-999 ?-999 ?-999 ? O ACY A 151 mSER.B 94 8.51 36.57 13.35 8.23 36.82 12.43 8.77 34.19 14.01 8.42 33.13 14.55 7.92 35.45 14.11 6.49 35.17 13.63 2 0 52.38-999 ?-999 ?-999 ? O ACY A 151 mGLY^B 95 9.89 34.32 13.30 10.04 35.24 12.93 12.17 33.51 13.64 12.32 34.28 14.60 10.80 33.23 13.06-999.99-999.99-999.99 1 0 49.01-999 ?-999 ?-999 ? O ACY A 151 mTHR^B 96 13.18 32.89 13.03 12.94 32.50 12.14 15.56 32.97 12.55 15.41 32.46 11.44 14.49 32.78 13.62 14.67 31.39 14.28 2 0 45.49-999 ?-999 ?-999 ? O ACY A 151 mGLU^B 97 16.61 33.71 12.88 16.49 34.27 13.70 18.88 32.85 12.78 19.13 33.04 13.97 17.83 33.69 12.07 18.36 35.10 11.81 2 0 43.40-999 ?-999 ?-999 ? O ACY A 151 mVAL^B 98 19.49 31.92 12.05 19.18 31.90 11.10 21.83 31.35 11.90 21.89 31.38 10.68 20.51 31.01 12.57 20.16 29.55 12.23 3 0 39.71-999 ?-999 ?-999 ? O ACY A 151 mSER^B 99 22.87 31.60 12.68 22.71 31.52 13.66 25.36 31.28 12.69 25.43 31.04 13.90 24.15 31.97 12.09 24.34 33.48 12.11 2 0 37.34-999 ?-999 ?-999 ? O ACY A 151 mPHE^B 100 26.32 30.98 11.83 26.11 31.26 10.90 28.72 31.12 11.69 28.76 31.43 10.50 27.56 30.29 12.22 27.58 28.89 11.61 3 0 33.69-999 ?-999 ?-999 ? O ACY A 151 mTHR^B 101 29.64 31.49 12.58 29.43 31.18 13.51 32.05 31.37 11.90 32.73 30.84 12.80 30.83 32.27 12.22 31.14 33.32 13.31 2 0 32.44-999 ?-999 ?-999 ? O ACY A 151 mLEU^B 102 32.31 31.22 10.60 31.67 31.72 10.01 34.69 31.21 10.00 34.78 32.17 9.25 33.40 30.41 10.08 33.05 29.83 8.69 3 0 30.17-999 ?-999 ?-999 ? O ACY A 151 mLEU^B 103 35.69 30.78 10.76 35.48 29.98 11.32 37.97 30.61 9.96 38.03 29.39 10.13 36.99 31.43 10.77 37.49 31.67 12.20 3 0 28.30-999 ?-999 ?-999 ? O ACY A 151 mARG.B 104 38.69 31.25 9.05 38.50 32.23 8.99 41.02 30.38 8.92 41.72 31.36 9.15 39.67 30.56 8.22 39.88 31.29 6.89 2 0 27.28-999 ?-999 ?-999 ? O ACY A 151 mLEU.B 105 41.35 29.13 9.24 40.66 28.47 8.96 43.81 28.87 9.03 43.69 28.69 7.81 42.60 28.76 9.94 42.51 27.32 10.44 3 0 23.70-999 ?-999 ?-999 ? O ACY A 151 mGLU.B 106 44.97 29.14 9.63 44.88 29.35 10.60 46.46 27.71 8.34 46.46 26.72 9.08 46.25 29.11 8.90 47.44 29.46 9.82 2 0 23.02-999 ?-999 ?-999 ? O ACY A 151 mGLY.B 107 46.64 27.62 7.03 46.61 28.50 6.54 45.56 25.68 5.91 45.47 24.45 5.85 46.85 26.33 6.38-999.99-999.99-999.99 1 0 22.34-999 ?-999 ?-999 ? O ACY A 151 mMETB 108 44.56 26.52 5.61 44.67 27.43 5.99 43.66 26.66 3.39 44.28 27.71 3.23 43.42 26.12 4.80 42.10 26.70 5.34 2 0 24.55-999 ?-999 ?-999 ? O ACY A 151 mTHR~B 109 43.18 25.94 2.38 42.83 25.05 2.64 41.79 27.00 0.66 40.82 26.72 1.36 43.18 26.44 1.00 43.50 25.33 0.00 2 0 27.52-999 ?-999 ?-999 ? O ACY A 151 mASP~B 110 41.71 27.78 -0.42 42.59 27.96 -0.85 39.35 27.25 -1.07 38.18 27.50 -0.77 40.43 28.31 -0.91 40.61 29.03 -2.24 2 0 31.07-999 ?-999 ?-999 ? O ACY A 151 mGLU~B 111 39.73 26.06 -1.54 40.71 25.98 -1.74 38.40 24.32 -0.44 37.33 23.73 -0.32 38.77 24.99 -1.75 39.27 23.94 -2.76 2 0 30.80-999 ?-999 ?-999 ? O ACY A 151 mASP~B 112 39.30 24.39 0.54 40.15 24.85 0.30 38.05 24.75 2.56 37.06 24.31 3.13 39.02 23.82 1.87 40.30 23.69 2.71 2 0 27.51-999 ?-999 ?-999 ? O ACY A 151 mPHE~B 113 38.34 26.04 2.49 39.20 26.24 2.02 36.08 26.99 2.43 35.09 26.99 3.16 37.47 27.05 3.05 38.08 28.44 2.90 3 0 29.18-999 ?-999 ?-999 ? O ACY A 151 mGLU~B 114 36.00 26.90 1.11 36.89 26.91 0.65 33.94 25.54 0.78 32.72 25.60 1.00 34.72 26.79 0.41 34.90 26.84 -1.10 2 0 -32.32-999 ?-999 ?-999 ? O ACY A 151s mGLN~B 115 34.64 24.41 0.81 35.60 24.52 0.58 33.53 23.13 2.61 32.49 22.56 2.91 34.04 23.12 1.16 35.08 22.02 0.97 2 0 30.66-999 ?-999 ?-999 ? O ACY A 151 mASP~B 116 34.26 23.82 3.47 35.10 24.19 3.08 32.56 24.82 4.95 31.61 24.40 5.61 33.88 24.01 4.86 35.01 24.73 5.59 2 0 28.85-999 ?-999 ?-999 ? O ACY A 151 mALA~B 117 32.51 25.97 4.26 33.37 26.20 3.80 30.13 25.99 3.65 29.01 26.09 4.13 31.30 26.80 4.20 31.53 28.07 3.36 2 0 32.29-999 ?-999 ?-999 ? O ACY A 151 mSER~B 118 30.41 25.18 2.63 31.37 25.20 2.36 28.80 23.32 2.92 27.60 23.01 2.85 29.40 24.36 1.99 30.03 23.66 0.79 2 0 33.81-999 ?-999 ?-999 ? O ACY A 151 mALA~B 119 29.63 22.75 3.79 30.57 23.10 3.75 28.45 22.34 5.90 27.53 21.73 6.44 29.20 21.72 4.72 30.39 20.91 5.20 2 0 31.51-999 ?-999 ?-999 ? O ACY A 151 mILE~B 120 28.84 23.53 6.30 29.65 23.90 5.83 26.72 24.56 6.88 25.75 24.25 7.57 28.13 24.21 7.36 28.89 25.43 7.88 3 0 32.00-999 ?-999 ?-999 ? O ACY A 151 mTHR~B 121 26.63 25.15 5.68 27.52 25.38 5.27 24.40 24.24 5.07 23.25 24.41 5.44 25.37 25.44 5.03 25.59 25.90 3.56 2 0 35.74-999 ?-999 ?-999 ? O ACY A 151 mALA~B 122 24.87 23.05 4.69 25.84 23.04 4.44 23.57 21.37 6.03 22.52 20.73 6.16 24.00 21.86 4.65 24.66 20.72 3.84 2 0 35.80-999 ?-999 ?-999 ? O ACY A 151 mASP~B 123 24.40 21.64 7.05 25.25 22.08 6.77 22.95 22.22 8.90 22.02 21.78 9.57 24.09 21.31 8.43 25.32 21.46 9.34 2 0 33.95-999 ?-999 ?-999 ? O ACY A 151 mLEU~B 124 23.03 23.50 8.54 23.85 23.74 8.01 20.70 24.22 8.13 19.60 24.40 8.66 21.99 24.47 8.90 22.47 25.91 8.70 3 0 36.64-999 ?-999 ?-999 ? O ACY A 151 mGLU~B 125 20.85 23.84 6.86 21.80 23.80 6.55 18.98 22.28 6.49 17.78 22.13 6.26 19.72 23.51 6.00 20.18 23.30 4.56 2 0 39.37-999 ?-999 ?-999 ? O ACY A 151 mMETB 126 19.71 21.42 7.20 20.66 21.71 7.32 18.47 20.42 9.07 17.47 19.76 9.39 19.17 20.18 7.73 20.29 19.18 7.91 2 0 38.30-999 ?-999 ?-999 ? O ACY A 151 mLEU~B 127 19.02 21.35 9.86 19.88 21.72 9.52 17.08 22.48 10.79 16.14 22.45 11.58 18.39 21.77 11.11 19.33 22.69 11.90 3 0 38.36-999 ?-999 ?-999 ? O ACY A 151 mLYS~B 128 17.03 23.10 9.61 17.86 22.99 9.07 14.74 22.91 8.78 13.60 23.15 9.17 15.88 23.86 9.16 16.26 24.75 7.97 2 0 41.81-999 ?-999 ?-999 ? O ACY A 151 mSER~B 129 15.07 21.84 8.04 16.04 21.79 7.82 13.48 20.11 8.80 12.27 19.87 8.84 14.08 20.85 7.61 14.70 19.81 6.67 2 0 43.14-999 ?-999 ?-999 ? O ACY A 151 mLEU~B 130 14.35 19.76 9.74 15.28 20.05 9.53 13.02 19.85 11.79 12.01 19.33 12.26 14.01 19.03 10.95 15.29 18.74 11.73 3 0 41.90-999 ?-999 ?-999 ? O ACY A 151 mLEU~B 131 13.31 21.15 11.95 14.14 21.45 11.47 11.14 22.39 12.10 10.13 22.57 12.78 12.47 22.02 12.77 13.25 23.27 13.21 3 0 43.59-999 ?-999 ?-999 ? O ACY A 151 mGLU~B 132 11.14 22.48 10.78 12.01 22.22 10.35 8.97 21.81 9.69 7.80 22.09 9.41 9.97 22.93 10.03 10.39 23.71 8.77 2 0 46.78-999 ?-999 ?-999 ? O ACY A 151 mALA~B 133 9.42 20.56 9.74 10.38 20.48 9.99 7.48 19.17 10.49 6.45 18.55 10.22 8.56 19.40 9.44 9.39 18.13 9.26 2 0 47.52-999 ?-999 ?-999 ? O ACY A 151