HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-AUG-07 2QWV COMPND UPF0217 PROTEIN VC_A1059; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR ELTOR STR. SOURCE 3 N16961; SOURCE 4 ORGANISM_TAXID: 243277; SOURCE 5 STRAIN: EL TOR INABA N16961; SOURCE 6 ATCC: 39315; SOURCE 7 GENE: VC_A1059; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 12 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR C.CHANG,A.SATHER,S.MOY,L.FREEMAN,A.JOACHIMIAK,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 5 8 HET MSE A 39 8 HET MSE A 40 8 HET MSE A 101 8 HET MSE A 135 8 HET MSE A 136 8 HET MSE A 170 8 HET MSE A 184 8 HET MSE B 1 8 HET MSE B 5 8 HET MSE B 39 8 HET MSE B 40 8 HET MSE B 101 8 HET MSE B 135 8 HET MSE B 136 8 HET MSE B 170 8 HET MSE B 184 8 HET ACY A 301 4 HET ACY B 302 4 SITE 1 AC1 4 LYS A 138 SER A 179 LEU A 180 LYS A 183 SITE 1 AC2 4 MSE B 136 LEU B 180 LYS B 183 LEU B 185 mTHR.A 4 38.21 72.61 30.48 38.59 73.06 29.67 36.43 72.67 32.28 36.13 73.80 31.91 37.65 71.94 31.69 38.73 71.74 32.79 2 0 21.52-999 ?-999 ?-999 ? O ACY B 302 mMETA 5 35.74 72.00 33.20 36.10 71.09 33.39 34.94 73.49 35.02 35.88 73.23 35.76 34.58 72.56 33.86 33.72 71.41 34.37 2 0 21.45-999 ?-999 ?-999 ? OXT ACY A 301 mARG^A 6 34.20 74.59 35.17 33.55 74.76 34.43 33.03 75.57 37.04 32.01 75.83 36.39 34.35 75.45 36.33 34.78 76.86 35.94 2 0 17.94-999 ?-999 ?-999 ? OXT ACY A 301 mSER^A 7 33.05 75.43 38.36 33.97 75.30 38.74 31.99 76.36 40.41 33.09 76.57 40.91 31.84 75.48 39.18 31.44 74.07 39.63 2 0 17.01-999 ?-999 ?-999 ? OXT ACY A 301 mPHE^A 8 30.84 76.86 40.89 30.05 76.63 40.33 29.55 77.23 42.92 28.53 76.80 42.37 30.75 77.66 42.11 30.61 79.15 41.78 3 0 14.68-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 9 29.69 77.34 44.24 30.62 77.56 44.54 28.49 78.43 46.01 29.50 78.89 46.56 28.60 77.17 45.18 28.84 76.05 46.17 3 0 14.96-999 ?-999 ?-999 ? O ACY A 301 mLEU^A 10 27.27 78.95 46.14 26.56 78.50 45.59 26.06 79.71 48.13 24.88 79.52 47.90 27.02 80.08 47.02 26.48 81.29 46.24 3 0 13.89-999 ?-999 ?-999 ? O ACY A 301 mARG^A 11 26.59 79.59 49.35 27.59 79.68 49.39 25.08 80.67 50.90 25.66 81.48 51.61 25.75 79.36 50.50 26.53 78.75 51.66 2 0 15.01-999 ?-999 ?-999 ? O ACY A 301 mALA^A 12 23.86 80.86 50.42 23.52 80.11 49.84 22.22 81.75 51.89 20.98 81.65 51.78 23.10 82.05 50.69 22.28 82.46 49.49 2 0 16.29-999 ?-999 ?-999 ? O ACY A 301 mARG^A 13 22.89 81.56 53.02 23.88 81.51 52.91 21.42 82.71 54.49 21.93 83.81 54.21 22.22 81.43 54.31 23.25 81.27 55.42 2 0 17.82-999 ?-999 ?-999 ? O ACY A 301 mSER^A 14 20.17 82.57 54.92 19.91 81.62 55.11 18.73 84.26 53.80 18.10 85.31 53.78 19.28 83.71 55.11 19.97 84.83 55.93 2 0 20.22-999 ?-999 ?-999 ? O ACY A 301 mALA^A 15 18.96 83.57 52.69 19.66 82.85 52.78 16.95 83.02 51.47 17.01 81.78 51.49 18.23 83.86 51.47 19.08 83.58 50.24 2 0 20.64-999 ?-999 ?-999 ? O ACY A 301 mPRO^A 16 15.78 83.69 51.48 15.92 84.68 51.45 14.18 82.09 50.41 14.60 82.29 49.27 14.45 83.09 51.52 13.52 84.31 51.36 3 0 24.49-999 ?-999 ?-999 ? O ACY A 301 mTHR.A 17 13.47 81.01 50.73 13.25 80.94 51.71 11.70 80.43 49.14 11.19 79.80 48.21 13.06 80.04 49.72 13.01 78.61 50.29 2 0 26.48-999 ?-999 ?-999 ? O ACY A 301 mASP~A 18 11.11 81.49 49.69 11.62 81.87 50.46 10.14 83.05 48.11 11.17 83.73 48.15 9.85 82.03 49.22 9.10 82.68 50.38 2 0 29.18-999 ?-999 ?-999 ? O ACY A 301 mSER~A 19 9.26 83.14 47.13 8.46 82.55 47.24 9.28 85.50 46.35 10.07 86.34 45.93 9.45 84.04 45.99 8.47 83.68 44.88 2 0 29.57-999 ?-999 ?-999 ? O ACY A 301 mGLN~A 20 8.23 85.81 47.10 7.68 85.02 47.38 9.00 87.76 48.40 9.54 88.84 48.13 7.92 87.17 47.49 6.55 87.24 48.18 2 0 30.76-999 ?-999 ?-999 ? O ACY A 301 mARG~A 21 9.30 87.03 49.47 8.82 86.15 49.51 11.63 87.70 49.89 12.39 88.51 50.41 10.25 87.46 50.49 10.31 86.46 51.64 2 0 28.31-999 ?-999 ?-999 ? O ACY A 301 mLEU~A 22 11.94 87.00 48.80 11.24 86.33 48.54 13.23 88.57 47.41 14.22 89.31 47.56 13.19 87.19 48.06 13.37 86.10 47.00 3 0 25.45-999 ?-999 ?-999 ? O ACY A 301 mLEU~A 23 12.16 88.90 46.69 11.46 88.18 46.64 12.09 91.34 47.07 12.71 92.37 46.81 12.02 90.20 46.06 10.72 90.26 45.25 3 0 27.02-999 ?-999 ?-999 ? O ACY A 301 mASP~A 24 11.47 91.13 48.23 11.01 90.24 48.29 12.86 92.32 49.92 13.13 93.36 50.53 11.47 92.11 49.31 10.48 91.72 50.42 2 0 27.55-999 ?-999 ?-999 ? O ACY A 301 mGLU~A 25 13.74 91.33 49.75 13.37 90.54 49.26 16.12 92.07 49.31 17.31 92.11 49.62 15.11 91.42 50.27 15.63 90.04 50.71 2 0 23.83-999 ?-999 ?-999 ? O ACY A 301 mILE.A 26 15.67 92.56 48.15 14.70 92.38 47.98 17.04 94.55 47.92 16.31 95.55 47.99 16.55 93.29 47.22 15.86 93.65 45.86 3 0 23.03-999 ?-999 ?-999 ? O ACY A 301 mGLY.A 27 18.26 94.49 48.44 18.76 93.65 48.21 18.33 95.48 50.71 18.45 96.46 51.44 18.81 95.55 49.27-999.99-999.99-999.99 1 0 21.47-999 ?-999 ?-999 ? O ACY A 301 mGLY.A 28 17.80 94.33 51.11 17.77 93.62 50.40 18.36 93.68 53.43 19.55 93.65 53.09 17.29 94.15 52.46-999.99-999.99-999.99 1 0 22.50-999 ?-999 ?-999 ? O ACY A 301 mLYS.A 29 17.93 93.31 54.63 16.94 93.42 54.75 19.69 91.67 55.15 20.91 91.67 55.36 18.81 92.79 55.69 17.97 92.32 56.90 2 0 21.28-999 ?-999 ?-999 ? O ACY A 301 mCYH.A 30 19.08 90.71 54.46 18.08 90.69 54.55 19.84 90.42 52.25 18.78 90.78 51.73 19.83 89.78 53.63 19.17 88.41 53.58 2 0 19.24-999 ?-999 ?-999 ? O ACY A 301 mHIS.A 31 21.03 90.60 51.68 21.79 90.21 52.20 21.03 90.37 49.22 22.00 89.82 48.69 21.19 91.30 50.42 22.52 92.06 50.40 3 0 17.86-999 ?-999 ?-999 ? O ACY A 301 mTHR~A 32 19.78 90.22 48.79 19.13 90.78 49.30 20.00 89.71 46.33 20.10 88.87 45.43 19.38 89.34 47.69 17.84 89.32 47.58 2 0 19.46-999 ?-999 ?-999 ? O ACY A 301 mGLU~A 33 20.44 90.96 46.21 20.29 91.52 47.03 22.32 90.70 44.64 22.65 90.55 43.46 21.07 91.48 45.00 21.37 92.98 45.14 2 0 18.73-999 ?-999 ?-999 ? O ACY A 301 mILE~A 34 23.00 90.17 45.66 22.55 90.28 46.55 24.16 88.14 44.79 25.16 87.60 44.31 24.28 89.50 45.47 25.08 89.34 46.79 3 0 15.20-999 ?-999 ?-999 ? O ACY A 301 mLEU~A 35 22.95 87.59 44.77 22.27 88.10 45.29 22.73 86.66 42.56 23.41 85.97 41.82 22.66 86.36 44.05 21.27 85.83 44.41 3 0 17.04-999 ?-999 ?-999 ? O ACY A 301 mALA~A 36 22.03 87.70 42.14 21.48 88.15 42.83 23.53 88.44 40.34 23.99 88.00 39.28 22.09 88.11 40.75 21.17 89.28 40.51 2 0 18.97-999 ?-999 ?-999 ? O ACY A 301 mHIS~A 37 24.26 89.17 41.17 23.80 89.41 42.03 26.55 88.38 40.69 27.42 88.34 39.82 25.63 89.57 40.81 26.22 90.58 41.80 3 0 16.11-999 ?-999 ?-999 ? O ACY A 301 mCYH~A 38 26.35 87.39 41.56 25.64 87.56 42.25 26.87 85.44 40.17 27.82 84.95 39.56 27.12 86.17 41.47 26.86 85.26 42.66 2 0 14.37-999 ?-999 ?-999 ? O ACY A 301 mMETA 39 25.60 85.39 39.76 24.95 85.82 40.39 25.79 85.51 37.29 26.30 84.87 36.37 25.20 84.78 38.49 23.67 84.72 38.37 2 0 17.87-999 ?-999 ?-999 ? O ACY A 301 mMETA 40 25.71 86.84 37.30 25.31 87.22 38.13 27.70 87.48 35.98 28.17 87.39 34.85 26.19 87.65 36.20 25.83 89.11 36.46 2 0 15.86-999 ?-999 ?-999 ? CH3 ACY B 302 mASN~A 41 28.45 87.42 37.08 27.93 87.47 37.93 30.41 85.90 36.73 31.47 85.73 36.13 29.91 87.30 37.03 30.52 87.81 38.33 2 0 13.73-999 ?-999 ?-999 ? CH3 ACY B 302 mSER~A 42 29.66 84.89 37.16 28.85 85.15 37.68 29.65 83.08 35.48 30.32 82.24 34.91 30.03 83.53 36.89 29.44 82.58 37.94 2 0 15.68-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU~A 43 28.60 83.67 34.92 28.23 84.44 35.43 28.40 84.06 32.42 28.49 83.54 31.31 28.06 83.20 33.64 26.54 83.02 33.75 3 0 15.78-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE~A 44 28.59 85.36 32.63 28.68 85.62 33.59 30.01 87.00 31.45 30.59 87.36 32.48 28.66 86.31 31.52 27.61 87.41 31.69 3 0 12.84-999 ?-999 ?-999 ? CH3 ACY B 302 mTHR.A 45 30.52 87.19 30.23 30.12 86.62 29.51 30.95 89.28 29.17 29.74 89.31 28.98 31.57 88.16 30.01 32.83 87.54 29.37 2 0 9.19-999 ?-999 ?-999 ? CH3 ACY B 302 mALA.A 46 31.77 90.19 28.66 32.74 90.09 28.89 30.87 90.75 26.42 29.90 91.22 25.83 31.23 91.26 27.82 32.18 92.43 27.74 2 0 8.04-999 ?-999 ?-999 ? CH3 ACY B 302 mGLN.A 47 31.65 89.80 25.92 32.37 89.48 26.54 30.21 88.39 24.50 29.38 88.56 23.60 31.46 89.29 24.56 32.71 88.54 24.08 2 0 9.54-999 ?-999 ?-999 ? CH3 ACY B 302 mSER.A 48 30.05 87.50 25.48 30.75 87.57 26.19 28.97 85.73 26.79 29.70 86.06 27.73 28.97 86.51 25.50 29.14 85.54 24.34 2 0 12.60-999 ?-999 ?-999 ? CH3 ACY B 302 mHIS.A 49 28.16 84.68 26.85 27.58 84.55 26.05 29.40 82.96 28.02 30.03 82.80 26.99 28.14 83.81 28.02 26.85 82.95 28.08 3 0 14.54-999 ?-999 ?-999 ? CH3 ACY B 302 mARG.A 50 29.76 82.43 29.18 29.18 82.68 29.95 30.55 80.12 28.93 29.39 79.72 29.04 30.92 81.54 29.29 31.52 81.59 30.69 2 0 14.45-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU.A 51 31.53 79.35 28.47 32.40 79.82 28.35 31.64 77.19 29.44 32.50 77.62 30.20 31.31 77.95 28.18 32.24 77.45 27.06 2 0 17.39-999 ?-999 ?-999 ? CH3 ACY B 302 mASP.A 52 30.92 76.10 29.67 30.10 76.01 29.11 31.42 75.68 32.10 32.43 75.53 32.79 31.33 75.11 30.68 32.67 74.46 30.26 2 0 20.06-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^A 53 30.37 76.36 32.53 29.61 76.41 31.88 29.04 76.60 34.47 28.02 76.64 33.80 30.35 76.97 33.84 30.42 78.53 33.79 3 0 19.36-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^A 54 29.08 76.25 35.75 30.00 76.26 36.14 27.90 76.68 37.80 28.94 76.81 38.44 27.90 75.89 36.51 27.87 74.37 36.77 3 0 20.64-999 ?-999 ?-999 ? O ACY A 301 mILE^A 55 26.76 77.24 38.18 26.04 77.24 37.50 25.49 77.20 40.33 24.39 77.08 39.83 26.65 77.81 39.53 26.65 79.39 39.54 3 0 18.48-999 ?-999 ?-999 ? O ACY A 301 mHIS^A 56 25.78 76.76 41.55 26.75 76.83 41.78 24.51 77.31 43.49 25.43 77.75 44.17 24.79 76.24 42.46 25.31 75.01 43.20 3 0 19.18-999 ?-999 ?-999 ? O ACY A 301 mLEU^A 57 23.25 77.72 43.60 22.61 77.32 42.95 22.06 77.99 45.71 20.95 77.53 45.44 22.87 78.70 44.62 22.00 79.81 44.03 3 0 18.66-999 ?-999 ?-999 ? O ACY A 301 mVAL^A 58 22.58 77.94 46.93 23.48 78.38 47.02 21.13 78.26 48.92 21.73 78.94 49.75 21.86 77.28 48.01 22.76 76.34 48.85 3 0 19.52-999 ?-999 ?-999 ? O ACY A 301 mLEU^A 59 19.81 78.30 48.74 19.46 77.66 48.06 18.45 78.51 50.75 17.89 77.43 50.67 18.95 79.21 49.49 17.81 79.67 48.59 3 0 21.17-999 ?-999 ?-999 ? O ACY A 301 mGLU^A 60 18.66 79.13 51.91 18.88 80.10 51.84 17.49 78.83 54.15 17.05 78.04 54.98 18.56 78.39 53.17 19.92 78.33 53.87 2 0 22.05-999 ?-999 ?-999 ? O ACY A 301 mSER^A 61 17.07 80.09 54.05 17.54 80.62 53.33 14.64 80.04 54.62 13.79 80.67 53.99 16.02 80.65 54.91 15.99 82.18 54.81 2 0 23.95-999 ?-999 ?-999 ? O ACY A 301 mTHR.A 62 14.44 78.82 55.12 15.11 78.56 55.82 12.32 77.61 55.79 12.65 77.62 56.99 13.33 77.95 54.69 13.88 76.61 54.10 2 0 27.25-999 ?-999 ?-999 ? O ACY A 301 mARG.A 63 11.10 77.30 55.37 10.93 77.51 54.41 10.52 75.26 56.56 10.37 74.78 57.68 10.10 76.70 56.26 8.70 76.73 55.62 2 0 30.94-999 ?-999 ?-999 ? O ACY A 301 mASP.A 64 11.07 74.59 55.56 11.26 75.13 54.73 12.72 72.78 55.11 13.69 72.64 55.85 11.36 73.18 55.69 10.20 72.31 55.15 2 0 31.09-999 ?-999 ?-999 ? O ACY A 301 mTYR.A 65 12.79 72.60 53.80 11.93 72.74 53.30 14.53 73.38 52.35 13.73 74.14 51.79 14.04 72.21 53.16 13.84 70.99 52.26 3 0 28.89-999 ?-999 ?-999 ? O ACY A 301 mSER.A 66 15.85 73.55 52.30 16.38 72.91 52.86 16.33 74.25 49.99 16.14 73.08 49.64 16.45 74.60 51.49 17.90 74.92 51.93 2 0 25.47-999 ?-999 ?-999 ? O ACY A 301 mARG^A 67 16.41 75.26 49.13 16.50 76.17 49.55 17.72 75.29 47.08 18.33 76.33 47.33 16.35 75.04 47.69 15.30 75.93 47.00 2 0 25.42-999 ?-999 ?-999 ? O ACY A 301 mTHR^A 68 18.21 74.34 46.29 17.67 73.50 46.27 19.12 74.79 44.07 18.56 73.92 43.40 19.44 74.55 45.53 20.41 73.37 45.67 2 0 23.36-999 ?-999 ?-999 ? O ACY A 301 mILE^A 69 19.46 75.98 43.57 19.88 76.61 44.23 20.51 76.22 41.33 21.39 77.09 41.45 19.21 76.30 42.15 18.49 77.66 41.94 3 0 23.57-999 ?-999 ?-999 ? O ACY A 301 mTHR^A 70 20.63 75.18 40.53 19.88 74.52 40.58 21.46 75.65 38.30 20.44 75.33 37.67 21.77 75.01 39.65 22.10 73.53 39.47 2 0 23.22-999 ?-999 ?-999 ? O ACY A 301 mVAL^A 71 22.35 76.53 37.87 23.07 76.71 38.54 23.54 76.73 35.78 24.67 76.80 36.29 22.31 77.18 36.57 22.37 78.71 36.73 3 0 23.39-999 ?-999 ?-999 ? O ACY A 301 mGLU^A 72 23.31 76.28 34.54 22.35 76.31 34.27 24.59 76.67 32.42 23.75 76.69 31.51 24.40 75.78 33.66 24.14 74.32 33.25 2 0 23.47-999 ?-999 ?-999 ? CH3 ACY B 302 mALA.A 73 25.71 77.38 32.36 26.35 77.17 33.09 25.66 77.87 29.91 25.11 78.61 29.08 25.95 78.38 31.31 27.39 78.92 31.40 2 0 20.13-999 ?-999 ?-999 ? CH3 ACY B 302 mASN.A 74 26.03 76.62 29.63 26.44 76.14 30.41 24.37 76.06 27.87 24.08 76.37 26.70 25.83 76.03 28.31 26.37 74.60 28.27 2 0 21.88-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU.A 75 23.46 75.78 28.82 23.86 75.70 29.73 21.16 76.87 28.70 20.43 77.22 27.78 22.02 75.61 28.55 21.42 74.52 29.46 2 0 24.65-999 ?-999 ?-999 ? CH3 ACY B 302 mILE.A 76 21.23 77.53 29.85 21.85 77.12 30.52 20.76 79.84 29.07 20.02 80.04 28.10 20.44 78.75 30.09 20.65 79.28 31.52 3 0 23.70-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY.A 81 19.55 89.03 29.83 19.57 88.05 29.61 20.64 90.91 31.06 21.01 92.09 31.04 19.51 90.45 30.14-999.99-999.99-999.99 1 0 19.65-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE.A 82 21.17 89.98 31.85 20.74 89.09 31.69 22.06 91.22 33.99 22.82 91.23 34.97 22.26 90.20 32.86 23.68 90.23 32.24 3 0 17.44-999 ?-999 ?-999 ? CH3 ACY B 302 mHIS~A 83 21.04 92.07 33.88 20.53 92.01 33.03 20.00 92.28 36.11 19.37 91.24 35.90 20.73 93.00 34.96 19.91 94.18 34.44 3 0 19.18-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU~A 84 20.10 92.87 37.30 20.55 93.76 37.25 18.21 91.67 38.43 18.03 90.51 38.81 19.60 92.29 38.55 19.63 93.34 39.66 2 0 21.65-999 ?-999 ?-999 ? CH3 ACY B 302 mALA~A 85 17.25 92.43 37.88 17.57 93.33 37.59 15.68 90.73 36.80 14.80 89.90 37.04 15.86 91.95 37.72 14.91 93.11 37.30 2 0 24.75-999 ?-999 ?-999 ? CH3 ACY B 302 mALA~A 86 16.52 90.60 35.77 17.20 91.33 35.68 16.84 88.15 35.51 16.10 87.16 35.49 16.41 89.46 34.85 17.21 89.72 33.58 2 0 23.63-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU~A 87 18.03 88.16 36.11 18.51 89.04 36.03 17.84 86.67 38.11 17.76 85.51 38.51 18.58 87.00 36.82 20.06 87.21 37.11 3 0 22.81-999 ?-999 ?-999 ? CH3 ACY B 302 mILE~A 88 17.33 87.71 38.78 17.62 88.60 38.42 15.15 86.89 39.49 14.66 86.01 40.18 16.45 87.55 39.94 16.16 88.92 40.68 3 0 24.34-999 ?-999 ?-999 ? O ACY A 301 mALA~A 89 14.62 87.29 38.33 15.12 88.03 37.89 13.59 85.18 37.51 12.67 84.39 37.69 13.39 86.67 37.77 12.94 87.38 36.50 2 0 27.90-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU~A 90 14.80 84.80 37.09 15.43 85.56 36.94 14.98 82.60 38.17 14.46 81.47 38.19 15.15 83.39 36.88 16.59 83.31 36.42 3 0 27.07-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU~A 91 15.41 83.22 39.25 15.77 84.14 39.08 13.91 82.47 41.01 13.54 81.43 41.55 15.36 82.61 40.55 16.20 83.41 41.56 3 0 25.51-999 ?-999 ?-999 ? O ACY A 301 mVAL~A 92 13.10 83.50 40.79 13.51 84.27 40.29 10.94 82.37 40.52 10.10 81.68 41.12 11.71 83.47 41.25 10.97 84.88 41.18 3 0 28.51-999 ?-999 ?-999 ? O ACY A 301 mLYS~A 93 11.25 82.20 39.24 11.92 82.86 38.89 11.08 79.81 39.04 10.27 78.90 39.13 10.68 81.15 38.44 11.18 81.30 37.01 2 0 30.81-999 ?-999 ?-999 ? O ACY A 301 mALA~A 94 12.33 79.69 39.47 12.87 80.53 39.38 12.22 78.10 41.37 11.86 76.94 41.60 12.86 78.45 40.03 14.37 78.52 40.17 2 0 28.95-999 ?-999 ?-999 ? O ACY A 301 mLEU~A 95 12.08 79.09 42.25 12.42 79.98 41.93 10.01 78.46 43.44 9.49 77.67 44.23 11.48 78.85 43.56 11.63 80.06 44.48 3 0 29.08-999 ?-999 ?-999 ? O ACY A 301 mASP~A 96 9.34 79.04 42.45 9.88 79.69 41.91 7.74 77.35 41.64 6.68 76.75 41.83 7.94 78.75 42.18 7.39 79.78 41.20 2 0 32.73-999 ?-999 ?-999 ? O ACY A 301 mALA~A 97 8.76 76.84 40.95 9.51 77.48 40.80 8.95 74.50 41.65 8.61 73.33 41.56 8.77 75.46 40.48 9.88 75.27 39.46 2 0 33.43-999 ?-999 ?-999 ? O ACY A 301 mSER~A 98 9.49 75.03 42.74 9.62 76.02 42.69 8.74 74.08 44.95 8.89 73.31 45.89 9.85 74.22 43.90 11.09 74.81 44.57 2 0 32.10-999 ?-999 ?-999 ? O ACY A 301 mVAL.A 99 7.66 74.84 44.83 7.62 75.42 44.02 5.99 73.40 45.91 5.51 72.88 44.91 6.61 74.79 45.86 5.53 75.91 45.72 3 0 34.52-999 ?-999 ?-999 ? O ACY A 301 mGLY.A 100 6.06 72.78 47.08 6.60 73.26 47.78 6.32 70.32 47.31 5.90 69.20 47.62 5.38 71.51 47.31-999.99-999.99-999.99 1 0 36.79-999 ?-999 ?-999 ? O ACY A 301 mMETA 101 7.58 70.59 46.98 7.76 71.56 46.84 8.82 68.80 48.15 8.66 69.38 49.22 8.61 69.55 46.85 9.95 70.16 46.42 2 0 34.90-999 ?-999 ?-999 ? O ACY A 301 mGLY.A 102 9.19 67.51 48.04 9.11 67.14 47.12 11.18 66.83 49.40 11.90 67.43 48.60 9.67 66.74 49.19-999.99-999.99-999.99 1 0 35.39-999 ?-999 ?-999 ? O ACY A 301 mLYS.A 103 11.65 66.21 50.49 10.93 65.81 51.06 13.85 65.36 49.76 13.39 64.32 49.30 13.07 66.13 50.83 13.24 65.45 52.19 2 0 33.06-999 ?-999 ?-999 ? O ACY A 301 mGLU.A 104 15.01 65.87 49.36 15.25 66.74 49.79 15.20 65.05 46.99 15.35 64.03 46.31 15.86 65.17 48.38 16.25 63.76 48.88 2 0 31.66-999 ?-999 ?-999 ? O ACY A 301 mTHR^A 106 14.27 66.57 42.97 13.66 65.79 42.85 13.73 67.73 40.92 12.85 66.93 40.62 14.85 67.31 41.86 15.91 66.46 41.12 2 0 32.01-999 ?-999 ?-999 ? O ACY A 301 mARG^A 107 13.73 68.99 40.47 14.48 69.54 40.83 13.37 70.39 38.48 14.04 71.37 38.83 12.73 69.49 39.53 11.63 70.26 40.26 2 0 33.04-999 ?-999 ?-999 ? O ACY A 301 mVAL^A 108 13.17 70.05 37.21 12.61 69.23 37.09 12.92 72.07 35.83 11.75 71.97 35.50 13.74 70.81 36.09 13.80 69.98 34.79 3 0 32.87-999 ?-999 ?-999 ? O ACY A 301 mVAL^A 109 13.50 73.25 35.98 14.46 73.24 36.28 12.68 74.78 34.21 11.60 75.04 33.64 12.71 74.45 35.71 13.16 75.65 36.54 3 0 32.21-999 ?-999 ?-999 ? O ACY A 301 mGLN^A 110 13.85 74.75 33.56 14.62 74.60 34.18 15.35 74.31 31.70 16.11 73.91 32.57 13.99 74.92 32.11 13.85 76.42 31.69 2 0 31.29-999 ?-999 ?-999 ? CH3 ACY B 302 mPRO.A 111 15.63 74.18 30.38 14.90 74.36 29.73 18.07 74.55 30.79 18.17 75.78 30.66 16.99 73.77 30.02 17.07 74.08 28.52 3 0 29.55-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY.A 112 18.86 73.82 31.59 18.62 72.85 31.62 19.52 75.24 33.52 20.15 76.21 33.85 19.97 74.40 32.34-999.99-999.99-999.99 1 0 27.18-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^A 113 18.39 74.86 34.11 17.89 74.16 33.62 17.28 74.30 36.12 16.44 73.60 35.56 17.94 75.44 35.37 16.93 76.57 35.15 3 0 27.93-999 ?-999 ?-999 ? O ACY A 301 mTHR^A 114 17.68 74.12 37.38 18.30 74.83 37.71 17.09 73.47 39.63 17.90 74.28 40.09 17.24 73.00 38.19 18.26 71.83 38.14 2 0 28.24-999 ?-999 ?-999 ? O ACY A 301 mVAL^A 115 16.07 72.97 40.32 15.45 72.41 39.77 15.86 71.92 42.52 15.23 70.96 42.10 15.87 73.24 41.74 14.61 74.13 42.03 3 0 27.91-999 ?-999 ?-999 ? O ACY A 301 mARG^A 116 16.56 71.88 43.65 16.99 72.75 43.89 16.54 70.95 45.93 17.02 71.97 46.43 16.69 70.66 44.44 18.04 70.00 44.21 2 0 27.98-999 ?-999 ?-999 ? O ACY A 301 mTHR.A 117 15.91 70.03 46.65 15.58 69.24 46.11 16.77 69.36 48.83 16.47 68.60 49.75 15.71 70.16 48.08 14.31 69.70 48.51 2 0 28.56-999 ?-999 ?-999 ? O ACY A 301 mILE.A 118 18.00 69.56 48.39 18.04 70.18 47.61 19.93 70.01 49.81 19.90 71.20 49.48 19.19 68.95 48.97 20.13 68.44 47.83 3 0 26.61-999 ?-999 ?-999 ? O ACY A 301 mSER~A 119 20.57 69.55 50.88 20.52 68.56 50.96 22.59 70.97 51.32 23.07 70.57 50.25 21.29 70.39 51.86 21.58 69.55 53.10 2 0 24.14-999 ?-999 ?-999 ? O ACY A 301 mPHE~A 120 23.19 71.92 52.03 22.68 72.26 52.82 25.54 71.27 51.66 26.19 71.00 50.64 24.51 72.40 51.64 24.97 73.56 52.51 3 0 20.45-999 ?-999 ?-999 ? O ACY A 301 mGLU~A 121 25.69 70.60 52.80 25.08 70.91 53.53 26.36 68.33 52.08 27.27 67.64 51.62 26.67 69.52 52.96 26.82 69.06 54.42 2 0 21.46-999 ?-999 ?-999 ? C ACY A 301 mALA~A 122 25.08 68.08 51.86 24.43 68.67 52.34 25.26 67.31 49.58 25.76 66.41 48.90 24.70 67.00 50.98 23.20 66.83 50.97 2 0 24.48-999 ?-999 ?-999 ? O ACY A 301 mLEU~A 123 25.21 68.57 49.18 24.85 69.22 49.84 27.20 68.86 47.77 27.76 68.42 46.76 25.67 68.93 47.85 25.16 70.32 47.47 3 0 22.43-999 ?-999 ?-999 ? OXT ACY A 301 mLEU~A 124 27.86 69.30 48.84 27.28 69.68 49.56 29.77 67.79 48.75 30.61 67.51 47.90 29.30 69.21 48.93 29.78 69.76 50.27 3 0 19.95-999 ?-999 ?-999 ? OXT ACY A 301 mGLY~A 125 29.18 66.89 49.54 28.52 67.29 50.17 29.47 64.90 48.08 30.42 64.21 47.68 29.48 65.46 49.49-999.99-999.99-999.99 1 0 23.08-999 ?-999 ?-999 ? OXT ACY A 301 mGLU~A 126 28.40 65.20 47.34 27.69 65.70 47.82 29.48 65.38 45.14 30.24 64.63 44.54 28.30 64.81 45.94 27.01 65.32 45.31 2 0 24.50-999 ?-999 ?-999 ? OXT ACY A 301 mLEU~A 127 29.62 66.70 45.17 28.98 67.16 45.79 32.05 66.99 44.68 32.90 66.97 43.79 30.62 67.41 44.37 30.46 68.94 44.49 3 0 21.48-999 ?-999 ?-999 ? OXT ACY A 301 mALA~A 128 32.29 66.64 45.95 31.48 66.71 46.53 34.16 64.96 45.71 35.37 64.74 45.68 33.61 66.19 46.43 33.58 65.96 47.94 2 0 21.01-999 ?-999 ?-999 ? OXT ACY A 301 mGLU~A 129 33.27 64.16 45.13 32.32 64.47 45.24 34.56 63.23 43.20 35.51 62.48 42.97 33.64 62.96 44.40 32.37 62.24 43.94 2 0 24.42-999 ?-999 ?-999 ? OXT ACY A 301 mHIS.A 130 34.30 64.30 42.45 33.59 64.90 42.82 35.61 65.93 41.05 36.52 66.14 40.25 35.01 64.54 41.19 34.11 64.26 40.00 3 0 23.54-999 ?-999 ?-999 ? OXT ACY A 301 mHIS.A 131 35.10 66.87 41.83 34.39 66.56 42.46 36.73 68.53 42.69 36.86 67.88 43.73 35.56 68.24 41.73 34.40 69.22 41.96 3 0 19.89-999 ?-999 ?-999 ? OXT ACY A 301 mSER^A 132 37.59 69.47 42.31 37.47 69.80 41.37 37.91 71.02 44.06 37.41 72.01 43.53 38.60 69.97 43.22 39.80 70.58 42.48 2 0 17.23-999 ?-999 ?-999 ? OXT ACY A 301 mLEU^A 133 37.83 70.79 45.36 38.28 69.96 45.68 38.03 72.78 46.76 39.20 72.50 47.15 37.11 71.71 46.22 36.40 70.96 47.35 3 0 14.91-999 ?-999 ?-999 ? OXT ACY A 301 mTYR^A 134 37.51 74.01 46.77 36.56 74.04 46.43 37.35 76.15 48.07 36.14 76.28 47.87 38.21 75.21 47.22 38.78 75.98 46.02 3 0 11.12-999 ?-999 ?-999 ? OXT ACY A 301 mMETA 135 38.02 76.85 48.98 39.01 76.76 48.89 38.12 78.99 50.24 39.36 79.04 50.27 37.39 77.65 50.02 37.46 76.86 51.31 2 0 8.71-999 ?-999 ?-999 ? OXT ACY A 301 mMETA 136 37.34 80.04 50.45 36.36 79.84 50.42 38.34 81.50 52.11 37.54 81.34 53.03 37.88 81.38 50.68 36.83 82.45 50.39 2 0 5.18-999 ?-999 ?-999 ? OXT ACY A 301 mASP^A 137 39.62 81.80 52.30 40.15 81.93 51.46 41.35 82.89 53.57 42.33 82.61 52.87 40.17 81.93 53.63 40.64 80.56 54.14 2 0 4.87-999 ?-999 ?-999 ? CH3 ACY A 301 mLYS^A 138 41.25 84.00 54.30 40.42 84.05 54.86 43.67 84.52 54.65 44.69 85.15 54.35 42.28 85.04 54.26 41.86 86.26 55.10 2 0 -3.62-999 ?-999 ?-999 ? CH3 ACY A 301s mLYS^A 139 43.69 83.36 55.29 42.78 83.00 55.48 45.34 81.58 54.66 46.40 80.98 54.78 44.92 82.66 55.69 44.70 82.05 57.08 2 0 7.33-999 ?-999 ?-999 ? CH3 ACY A 301 mGLY^A 140 44.51 81.35 53.65 43.69 81.92 53.65 45.93 80.71 51.69 46.38 81.85 51.69 44.80 80.33 52.63-999.99-999.99-999.99 1 0 7.72-999 ?-999 ?-999 ? OXT ACY A 301 mASP^A 141 46.39 79.75 50.90 46.00 78.85 51.06 46.83 81.08 48.92 45.63 81.11 48.68 47.38 80.05 49.88 47.74 78.79 49.10 2 0 9.18-999 ?-999 ?-999 ? OXT ACY A 301 mSER^A 142 47.71 81.90 48.36 48.64 81.85 48.72 46.97 81.98 46.07 47.76 81.12 45.66 47.29 82.81 47.29 48.37 83.82 46.94 2 0 8.02-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 143 45.80 82.24 45.49 45.27 82.95 45.95 46.38 81.63 43.17 46.49 80.74 42.32 45.36 81.53 44.29 43.98 82.06 43.80 3 0 8.58-999 ?-999 ?-999 ? OXT ACY A 301 mARG^A 144 47.16 82.72 43.18 46.99 83.34 43.95 49.29 81.98 42.20 49.88 81.67 41.17 48.15 82.97 42.15 48.67 84.42 42.19 2 0 11.28-999 ?-999 ?-999 ? OXT ACY A 301 mASP^A 145 49.59 81.47 43.40 48.99 81.78 44.13 50.37 79.08 43.40 51.27 78.28 43.19 50.70 80.54 43.61 51.25 80.70 45.02 2 0 13.19-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 146 49.10 78.71 43.49 48.46 79.45 43.71 48.32 77.09 41.82 47.91 78.04 41.13 48.73 77.31 43.28 47.59 76.83 44.23 3 0 13.62-999 ?-999 ?-999 ? OXT ACY A 301 mLYS^A 147 48.46 75.85 41.37 48.96 75.23 41.98 46.52 74.86 40.27 46.37 73.76 40.84 47.92 75.44 40.08 48.85 74.44 39.39 2 0 16.10-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 148 45.52 75.61 39.81 45.80 76.46 39.38 43.97 73.77 39.43 44.39 73.47 38.31 44.13 75.20 39.95 43.17 76.13 39.16 3 0 14.94-999 ?-999 ?-999 ? OXT ACY A 301 mGLY^A 149 43.38 72.91 40.25 43.08 73.32 41.12 42.13 71.33 38.83 41.44 72.29 38.46 43.17 71.51 39.92-999.99-999.99-999.99 1 0 17.60-999 ?-999 ?-999 ? OXT ACY A 301 mPRO^A 150 42.00 70.10 38.31 42.60 69.39 38.70 39.65 69.93 37.83 39.45 69.63 39.01 41.04 69.85 37.25 41.35 68.41 36.81 3 0 20.28-999 ?-999 ?-999 ? OXT ACY A 301 mASN^A 151 38.70 70.35 36.99 39.03 70.57 36.08 37.10 71.09 38.79 36.68 70.39 39.72 37.31 70.47 37.39 36.62 69.11 37.27 2 0 19.92-999 ?-999 ?-999 ? OXT ACY A 301 mPRO^A 152 37.42 72.39 38.96 37.71 72.86 38.12 35.98 73.60 40.66 35.21 74.05 39.82 37.35 73.07 40.25 38.30 74.22 40.06 3 0 16.16-999 ?-999 ?-999 ? OXT ACY A 301 mCYH^A 153 35.71 73.54 41.96 36.42 73.09 42.50 34.83 74.99 43.71 35.53 74.60 44.64 34.50 74.07 42.54 33.60 72.95 43.03 2 0 14.94-999 ?-999 ?-999 ? OXT ACY A 301 mPHE^A 154 34.29 76.20 43.66 33.63 76.34 42.92 33.51 77.57 45.56 32.49 78.10 45.13 34.66 77.22 44.62 35.17 78.47 43.89 3 0 11.48-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 155 33.68 77.27 46.84 34.56 76.85 47.05 32.69 79.01 48.22 33.76 79.55 48.49 32.66 77.54 47.84 32.89 76.70 49.10 3 0 11.42-999 ?-999 ?-999 ? OXT ACY A 301 mLEU^A 156 31.52 79.65 48.22 30.73 79.08 47.99 30.34 81.34 49.58 29.20 80.97 49.38 31.44 81.07 48.54 31.21 81.90 47.28 3 0 9.51-999 ?-999 ?-999 ? O ACY A 301 mTHR^A 157 30.70 81.97 50.69 31.67 82.22 50.72 29.12 83.66 51.56 29.51 84.41 50.65 29.74 82.27 51.76 30.41 82.17 53.12 2 0 10.22-999 ?-999 ?-999 ? O ACY A 301 mASP^A 158 28.14 83.99 52.40 27.83 83.23 52.98 28.43 86.20 53.39 28.08 86.39 54.56 27.57 85.34 52.48 26.14 85.31 53.04 2 0 11.39-999 ?-999 ?-999 ? O ACY A 301 mSER^A 169 35.15 69.11 59.49 35.85 69.36 60.15 34.54 69.11 57.12 34.62 68.26 56.24 34.11 68.74 58.53 32.78 69.40 58.89 2 0 19.80-999 ?-999 ?-999 ? CH3 ACY A 301 mMETA 170 34.80 70.40 56.92 34.59 70.98 57.70 36.70 70.25 55.32 36.95 69.92 54.17 35.36 70.92 55.66 35.55 72.43 55.76 2 0 16.64-999 ?-999 ?-999 ? CH3 ACY A 301 mLYS^A 171 37.54 70.07 56.34 37.22 70.46 57.20 38.64 67.89 55.83 39.42 67.35 55.03 38.82 69.37 56.19 39.68 69.53 57.45 2 0 17.66-999 ?-999 ?-999 ? CH3 ACY A 301 mARG^A 172 37.63 67.25 56.42 37.12 67.81 57.07 36.92 65.64 54.65 37.32 64.64 54.04 37.30 65.84 56.12 36.18 65.33 57.04 2 0 21.22-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU^A 173 36.17 66.58 54.08 35.92 67.33 54.70 36.92 66.82 51.74 36.81 66.61 50.54 35.76 66.51 52.69 34.57 67.44 52.43 3 0 20.09-999 ?-999 ?-999 ? OXT ACY A 301 mGLY^A 174 38.02 67.33 52.30 37.92 67.53 53.27 39.35 68.91 50.84 40.25 69.12 50.02 39.25 67.57 51.54-999.99-999.99-999.99 1 0 18.41-999 ?-999 ?-999 ? OXT ACY A 301 mVAL^A 175 38.44 69.83 51.15 37.75 69.52 51.80 39.65 71.97 51.08 39.89 72.00 52.29 38.47 71.17 50.56 37.14 71.95 50.78 3 0 14.82-999 ?-999 ?-999 ? OXT ACY A 301 mGLU^A 176 40.37 72.62 50.16 40.01 72.55 49.23 41.46 74.89 50.37 40.85 75.39 49.42 41.58 73.37 50.51 42.82 72.82 49.77 2 0 12.58-999 ?-999 ?-999 ? OXT ACY A 301 mLYS^A 177 42.08 75.60 51.31 42.72 75.07 51.86 42.65 77.87 50.57 43.81 77.58 50.33 41.83 77.02 51.51 42.15 77.41 52.96 2 0 9.16-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 178 42.02 78.92 50.02 41.03 78.94 50.20 42.31 81.36 49.56 41.21 81.61 50.07 42.73 79.93 49.24 42.65 79.68 47.70 3 0 6.43-999 ?-999 ?-999 ? OXT ACY A 301 mSER^A 179 43.22 82.29 49.28 44.08 81.91 48.94 43.20 84.39 48.12 44.20 84.14 47.44 42.99 83.71 49.45 43.95 84.29 50.48 2 0 -3.47-999 ?-999 ?-999 ? OXT ACY A 301s mLEU^A 180 42.26 85.26 47.75 41.49 85.32 48.39 43.08 87.35 46.74 43.23 88.13 45.80 42.35 86.05 46.52 40.96 86.36 45.99 3 0 -3.79-999 ?-999 ?-999 ? OXT ACY A 301s mGLY^A 181 43.51 87.61 47.97 43.37 86.87 48.63 43.88 89.39 49.69 43.19 88.74 50.48 44.13 88.89 48.28-999.99-999.99-999.99 1 0 5.10-999 ?-999 ?-999 ? OXT ACY A 301 mPRO^A 182 44.43 90.55 50.02 44.84 91.04 49.25 43.05 91.51 51.88 42.84 91.63 53.10 44.43 91.07 51.39 45.35 92.30 51.29 3 0 6.46-999 ?-999 ?-999 ? CH3 ACY A 301 mLYS^A 183 42.12 91.75 50.96 42.35 91.48 50.03 39.63 91.45 51.35 39.65 90.37 50.77 40.85 92.36 51.36 40.61 93.66 50.60 2 0 -5.81-999 ?-999 ?-999 ? O ACY A 301s mMETA 184 38.60 91.89 52.04 38.75 92.78 52.48 36.40 91.53 51.03 35.88 92.63 51.01 37.36 91.15 52.15 36.72 91.39 53.51 2 0 4.63-999 ?-999 ?-999 ? O ACY A 301 mLEU^A 185 36.17 90.60 50.11 36.62 89.72 50.28 33.90 90.32 49.06 33.64 89.36 49.78 35.33 90.87 48.95 36.02 90.34 47.69 3 0 5.05-999 ?-999 ?-999 ? O ACY A 301 mPHE^A 186 32.98 90.94 48.31 33.27 91.83 47.97 31.87 89.04 47.34 32.76 88.90 46.51 31.68 90.36 48.04 30.88 91.25 47.10 3 0 7.86-999 ?-999 ?-999 ? O ACY A 301 mALA^A 187 31.00 88.08 47.63 30.36 88.30 48.36 31.14 87.04 45.42 31.95 86.39 44.76 31.02 86.81 46.92 29.79 86.01 47.24 2 0 8.20-999 ?-999 ?-999 ? O ACY A 301 mSER^A 188 30.39 88.00 44.90 29.86 88.53 45.56 31.70 88.76 42.96 32.06 88.50 41.81 30.37 88.26 43.47 29.25 89.25 43.09 2 0 10.60-999 ?-999 ?-999 ? O ACY A 301 mGLN^A 189 32.44 89.48 43.79 32.01 89.65 44.68 34.71 88.77 43.36 35.53 88.67 42.45 33.76 89.96 43.41 34.24 91.03 44.37 2 0 8.71-999 ?-999 ?-999 ? O ACY A 301 mCYH^A 190 34.55 87.83 44.28 33.83 88.03 44.96 35.17 85.80 43.04 36.12 85.18 42.59 35.36 86.62 44.29 35.06 85.75 45.48 2 0 6.67-999 ?-999 ?-999 ? O ACY A 301 mVAL^A 191 33.98 85.79 42.46 33.27 86.31 42.93 34.64 85.64 40.12 35.34 84.93 39.39 33.79 85.03 41.23 32.31 85.00 40.79 3 0 10.31-999 ?-999 ?-999 ? O ACY A 301 mTHR^A 192 34.61 86.96 39.99 34.01 87.42 40.65 36.89 87.27 39.02 37.50 86.98 37.96 35.40 87.63 38.97 35.19 89.13 39.02 2 0 11.59-999 ?-999 ?-999 ? O ACY A 301 mLEU^A 193 37.46 87.26 40.23 36.81 87.39 40.98 39.26 85.62 40.24 40.38 85.32 39.81 38.88 87.07 40.43 39.26 87.53 41.83 3 0 9.44-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 194 38.33 84.71 40.59 37.51 85.10 41.00 38.53 82.97 38.86 39.52 82.40 38.35 38.52 83.28 40.37 37.48 82.45 41.13 3 0 9.83-999 ?-999 ?-999 ? OXT ACY A 301 mHIS^A 195 37.50 83.38 38.13 36.74 83.77 38.65 38.81 83.81 36.02 39.41 83.19 35.14 37.54 83.25 36.66 36.34 83.92 36.03 3 0 12.70-999 ?-999 ?-999 ? O ACY B 302 mASN^A 196 39.24 84.99 36.47 38.72 85.36 37.24 41.67 84.91 36.10 42.55 84.92 35.26 40.37 85.65 35.85 40.47 87.06 36.38 2 0 9.83-999 ?-999 ?-999 ? O ACY B 302 mGLU^A 197 41.79 84.29 37.27 41.03 84.41 37.90 43.00 82.21 36.72 44.04 81.89 36.18 42.96 83.49 37.56 43.07 83.18 39.04 2 0 12.65-999 ?-999 ?-999 ? OXT ACY A 301 mILE^A 198 41.88 81.50 36.60 41.11 81.82 37.14 42.17 80.74 34.27 42.90 80.05 33.56 41.86 80.32 35.70 40.51 79.54 35.62 3 0 14.22-999 ?-999 ?-999 ? O ACY B 302 mASP^A 199 41.59 81.86 33.84 40.99 82.28 34.52 43.30 82.58 32.21 43.76 82.21 31.12 41.82 82.40 32.50 41.11 83.74 32.33 2 0 11.11-999 ?-999 ?-999 ? O ACY B 302 mHIS^A 200 44.02 83.15 33.18 43.46 83.43 33.96 46.23 82.04 33.06 47.06 81.87 32.18 45.47 83.36 33.13 45.94 84.10 34.37 3 0 11.26-999 ?-999 ?-999 ? O ACY B 302 mGLN^A 201 45.96 81.13 33.99 45.21 81.38 34.61 46.55 79.02 32.83 47.47 78.31 32.44 46.71 79.88 34.07 46.38 79.08 35.34 2 0 15.05-999 ?-999 ?-999 ? O ACY B 302 mGLU^A 202 45.39 79.13 32.19 44.75 79.79 32.58 45.65 78.88 29.69 45.92 78.12 28.76 45.11 78.33 31.00 43.62 78.12 30.87 2 0 15.34-999 ?-999 ?-999 ? O ACY B 302 mALA^A 203 45.81 80.20 29.61 45.52 80.71 30.42 47.90 80.91 28.52 48.59 81.35 27.58 46.38 80.83 28.42 45.76 82.21 28.20 2 0 13.35-999 ?-999 ?-999 ? O ACY B 302 mGLY^A 204 48.42 80.48 29.67 47.74 80.15 30.32 50.47 81.86 30.20 51.70 82.06 30.11 49.87 80.48 29.92-999.99-999.99-999.99 1 0 15.33-999 ?-999 ?-999 ? O ACY B 302 mTRP^A 205 49.63 82.83 30.56 48.66 82.61 30.46 50.93 83.85 32.36 50.87 82.75 32.94 50.14 84.10 31.06 49.01 85.11 31.28 3 0 12.82-999 ?-999 ?-999 ? O ACY B 302 mSER^B -2 63.01 102.33 41.80 63.92 102.03 41.50 61.64 103.04 43.76 62.40 102.40 44.51 61.66 102.77 42.24 60.62 101.70 41.90 2 0 26.10-999 ?-999 ?-999 ? O ACY B 302 mASN^B -1 60.76 103.96 44.19 60.28 104.44 43.45 59.55 103.25 46.28 58.72 102.61 45.61 60.51 104.24 45.62 59.97 105.66 45.82 2 0 27.64-999 ?-999 ?-999 ? O ACY B 302 mALA^B 0 59.65 103.14 47.60 60.45 103.59 47.99 57.44 103.31 48.64 57.44 104.19 49.53 58.67 102.42 48.39 59.28 101.96 49.70 2 0 24.78-999 ?-999 ?-999 ? OXT ACY A 301 mMETB 1 56.41 103.06 47.83 56.57 102.27 47.24 54.35 103.72 49.05 54.33 102.69 49.69 55.17 103.83 47.78 54.31 103.36 46.60 2 0 23.42-999 ?-999 ?-999 ? OXT ACY A 301 mARG^B 2 53.72 104.82 49.42 54.03 105.65 48.95 51.34 104.68 49.64 51.30 104.88 48.42 52.66 104.80 50.42 52.71 106.07 51.28 2 0 22.37-999 ?-999 ?-999 ? CH3 ACY A 301 mASN^B 3 50.27 104.35 50.35 50.43 104.25 51.33 48.42 105.45 49.15 48.44 106.48 49.83 48.97 104.15 49.71 47.98 103.49 50.67 2 0 19.92-999 ?-999 ?-999 ? O ACY A 301 mTHR^B 4 47.99 105.41 47.89 48.05 104.52 47.45 46.06 106.45 46.68 45.55 105.34 46.53 47.48 106.60 47.25 48.45 107.10 46.17 2 0 21.57-999 ?-999 ?-999 ? O ACY A 301 mMETB 5 45.44 107.59 46.41 45.97 108.39 46.67 44.04 106.82 44.53 44.94 106.82 43.73 44.12 107.68 45.79 43.83 109.16 45.45 2 0 21.69-999 ?-999 ?-999 ? O ACY A 301 mARG^B 6 42.95 106.07 44.41 42.38 106.03 45.23 41.42 106.00 42.54 40.40 106.23 43.21 42.64 105.36 43.19 42.31 103.90 43.49 2 0 18.10-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 7 41.50 106.26 41.24 42.37 106.03 40.81 40.01 105.99 39.35 40.85 105.24 38.82 40.39 106.84 40.53 40.74 108.25 40.07 2 0 16.90-999 ?-999 ?-999 ? OXT ACY B 302 mPHE^B 8 38.75 106.12 38.93 38.20 106.72 39.51 37.39 106.46 36.93 36.80 107.39 37.50 38.21 105.46 37.75 37.31 104.31 38.17 3 0 14.20-999 ?-999 ?-999 ? OXT ACY B 302 mILE^B 9 37.38 106.30 35.61 37.99 105.59 35.27 35.74 106.16 33.86 36.31 105.42 33.06 36.53 107.10 34.74 37.36 108.00 33.81 3 0 14.24-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 10 34.42 106.18 34.02 34.09 106.73 34.79 33.01 106.36 32.06 32.23 107.26 32.33 33.55 105.44 33.13 32.40 104.74 33.87 3 0 13.48-999 ?-999 ?-999 ? OXT ACY B 302 mARG^B 11 33.45 106.13 30.83 34.14 105.41 30.77 31.72 106.12 29.19 31.83 105.15 28.43 32.95 106.86 29.69 34.04 106.96 28.62 2 0 14.21-999 ?-999 ?-999 ? OXT ACY B 302 mALA^B 12 30.56 106.57 29.65 30.65 107.33 30.29 28.64 106.82 28.11 27.79 107.71 28.33 29.27 106.01 29.25 28.35 105.95 30.44 2 0 15.69-999 ?-999 ?-999 ? CH3 ACY B 302 mARG^B 13 29.07 106.51 26.89 29.66 105.70 26.88 27.29 107.02 25.20 26.64 107.93 24.68 28.73 107.27 25.67 29.74 106.98 24.57 2 0 17.29-999 ?-999 ?-999 ? CH3 ACY B 302 mSER^B 14 26.80 105.80 25.41 27.47 105.15 25.76 24.44 105.91 26.25 23.22 105.79 26.10 25.40 105.45 25.14 25.25 103.93 24.89 2 0 18.29-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 15 24.98 106.46 27.34 25.97 106.62 27.27 23.47 108.13 28.46 24.13 109.17 28.32 24.17 106.78 28.52 24.99 106.67 29.78 2 0 19.74-999 ?-999 ?-999 ? CH3 ACY B 302 mPRO^B 16 22.13 108.12 28.56 21.74 107.21 28.59 21.72 110.27 29.77 21.95 109.81 30.88 21.32 109.35 28.62 19.89 108.82 28.85 3 0 23.57-999 ?-999 ?-999 ? CH3 ACY B 302 mTHR^B 17 21.82 111.57 29.49 21.77 111.78 28.52 20.62 112.98 31.11 20.53 113.77 32.05 21.98 112.58 30.54 22.69 113.86 30.01 2 0 25.46-999 ?-999 ?-999 ? CH3 ACY B 302 mASP^B 18 19.56 112.44 30.51 19.78 111.85 29.74 17.80 111.70 32.03 17.75 110.48 31.80 18.19 112.70 30.94 17.24 112.63 29.74 2 0 28.23-999 ?-999 ?-999 ? CH3 ACY B 302 mSER^B 19 17.52 112.22 33.22 17.54 113.22 33.23 16.27 110.20 34.16 16.56 109.10 34.64 17.21 111.41 34.40 16.66 112.32 35.50 2 0 28.60-999 ?-999 ?-999 ? CH3 ACY B 302 mGLN^B 20 15.17 110.41 33.44 15.10 111.34 33.07 14.59 108.34 32.14 14.40 107.13 32.32 14.16 109.35 33.20 12.78 109.95 32.86 2 0 29.64-999 ?-999 ?-999 ? CH3 ACY B 302 mARG^B 21 15.15 108.84 31.04 15.15 109.84 31.01 16.87 107.13 30.52 17.29 106.16 29.87 15.71 107.99 29.99 16.16 108.83 28.77 2 0 27.29-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 22 17.38 107.49 31.70 17.01 108.34 32.07 17.77 105.44 33.03 18.19 104.32 32.76 18.39 106.68 32.38 19.16 107.51 33.40 3 0 24.57-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 23 16.76 105.64 33.88 16.54 106.60 34.03 15.41 103.61 33.48 15.20 102.43 33.73 16.08 104.53 34.53 15.05 105.04 35.53 3 0 25.92-999 ?-999 ?-999 ? CH3 ACY B 302 mASP^B 24 15.08 104.18 32.32 15.28 105.15 32.27 15.45 102.40 30.58 15.02 101.33 30.13 14.49 103.42 31.21 13.95 104.36 30.13 2 0 26.39-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU^B 25 16.74 102.75 30.56 16.93 103.62 31.02 18.33 100.78 30.77 19.25 100.07 30.32 17.76 101.92 29.91 18.90 102.80 29.35 2 0 22.71-999 ?-999 ?-999 ? CH3 ACY B 302 mILE^B 26 17.81 100.61 31.98 17.19 101.34 32.27 17.65 98.21 32.06 16.44 98.05 31.86 18.15 99.44 32.80 17.50 99.47 34.21 3 0 21.90-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY^B 27 18.58 97.36 31.64 19.51 97.59 31.92 17.95 96.50 29.37 17.70 95.58 28.59 18.24 96.20 30.84-999.99-999.99-999.99 1 0 20.89-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY^B 28 17.98 97.79 29.00 18.16 98.41 29.76 19.04 98.30 26.81 20.12 98.09 27.35 17.76 98.23 27.61-999.99-999.99-999.99 1 0 21.64-999 ?-999 ?-999 ? CH3 ACY B 302 mLYS^B 29 18.94 98.60 25.52 18.00 98.82 25.24 21.32 99.42 25.11 22.46 99.09 24.79 20.10 98.60 24.61 19.68 99.03 23.19 2 0 19.85-999 ?-999 ?-999 ? CH3 ACY B 302 mCYH^B 30 21.06 100.49 25.87 20.09 100.66 26.02 22.75 100.71 27.71 23.78 101.17 28.19 22.13 101.32 26.44 21.62 102.72 26.76 2 0 18.57-999 ?-999 ?-999 ? CH3 ACY B 302 mHIS^B 31 22.09 99.68 28.24 21.22 99.49 27.79 23.10 99.75 30.53 24.30 99.83 30.79 22.57 98.90 29.38 23.56 97.82 28.93 3 0 17.14-999 ?-999 ?-999 ? CH3 ACY B 302 mTHR^B 32 22.16 100.37 31.21 21.23 100.07 30.97 22.82 100.80 33.58 23.32 101.52 34.44 22.42 101.39 32.21 21.21 102.37 32.25 2 0 18.52-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU^B 33 22.64 99.49 33.75 22.21 99.05 32.96 24.53 98.82 35.23 24.97 98.87 36.38 23.02 98.76 34.97 22.62 97.27 34.89 2 0 17.79-999 ?-999 ?-999 ? CH3 ACY B 302 mILE^B 34 25.32 98.78 34.16 24.82 98.74 33.29 27.32 99.95 35.10 28.32 99.75 35.82 26.77 98.78 34.26 27.48 98.71 32.88 3 0 14.27-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 35 26.67 101.13 35.04 25.91 101.16 34.39 26.97 101.93 37.35 27.88 102.20 38.13 27.08 102.28 35.88 26.31 103.58 35.59 3 0 16.28-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 36 25.86 101.32 37.72 25.21 101.13 36.99 26.63 99.91 39.59 27.20 100.01 40.68 25.64 100.99 39.12 24.19 100.56 39.35 2 0 18.36-999 ?-999 ?-999 ? CH3 ACY B 302 mHIS^B 37 26.83 98.88 38.77 26.30 98.90 37.93 29.20 98.44 39.29 29.92 98.12 40.24 27.78 97.84 39.14 27.77 96.68 38.14 3 0 15.77-999 ?-999 ?-999 ? CH3 ACY B 302 mCYH^B 38 29.57 99.34 38.38 28.89 99.53 37.67 31.03 100.77 39.72 32.12 100.80 40.28 30.87 99.99 38.44 31.10 100.89 37.24 2 0 14.10-999 ?-999 ?-999 ? CH3 ACY B 302 mMETB 39 29.96 101.39 40.18 29.14 101.27 39.62 30.17 101.24 42.61 30.87 101.57 43.55 30.00 102.16 41.41 28.72 102.98 41.56 2 0 17.67-999 ?-999 ?-999 ? CH3 ACY B 302 mMETB 40 29.51 100.10 42.54 29.01 99.97 41.69 30.92 98.60 43.76 31.51 98.71 44.82 29.51 99.12 43.61 28.56 97.96 43.27 2 0 16.34-999 ?-999 ?-999 ? O ACY A 301 mASN^B 41 31.44 98.07 42.66 30.86 98.14 41.85 33.87 98.42 42.96 34.87 98.03 43.56 32.74 97.45 42.64 32.97 96.75 41.31 2 0 13.98-999 ?-999 ?-999 ? O ACY A 301 mSER^B 42 33.70 99.67 42.56 32.83 99.88 42.10 34.83 101.22 44.21 35.90 101.72 44.61 34.77 100.63 42.80 34.89 101.70 41.71 2 0 15.78-999 ?-999 ?-999 ? O ACY A 301 mLEU^B 43 33.76 101.13 44.98 33.00 100.59 44.60 33.48 100.86 47.46 33.72 101.25 48.59 33.74 101.78 46.29 32.68 102.88 46.35 3 0 15.85-999 ?-999 ?-999 ? O ACY A 301 mPHE^B 44 33.00 99.65 47.19 32.92 99.44 46.21 33.39 97.39 48.27 33.55 96.73 47.23 32.62 98.72 48.24 31.12 98.37 48.14 3 0 13.12-999 ?-999 ?-999 ? O ACY A 301 mTHR^B 45 33.83 97.01 49.48 33.85 97.75 50.16 33.19 95.00 50.72 32.17 95.62 51.00 34.23 95.64 49.77 35.67 95.56 50.32 2 0 9.52-999 ?-999 ?-999 ? O ACY A 301 mALA^B 46 33.40 93.76 51.17 34.24 93.34 50.82 32.32 93.89 53.41 31.21 94.33 53.76 32.47 93.12 52.08 32.87 91.67 52.35 2 0 8.74-999 ?-999 ?-999 ? O ACY A 301 mGLN^B 47 33.43 94.08 54.12 34.25 93.68 53.69 33.08 96.27 55.30 32.14 96.72 55.96 33.45 94.79 55.41 34.81 94.63 56.10 2 0 10.59-999 ?-999 ?-999 ? O ACY A 301 mSER^B 48 33.79 97.01 54.46 34.37 96.49 53.83 33.38 99.05 53.13 33.06 98.35 52.17 33.72 98.46 54.48 35.07 99.04 54.89 2 0 13.04-999 ?-999 ?-999 ? O ACY A 301 mHIS^B 49 33.47 100.38 53.09 33.38 100.84 53.97 35.19 101.26 51.77 35.87 101.28 52.80 33.67 101.08 51.85 32.94 102.43 51.87 3 0 14.85-999 ?-999 ?-999 ? O ACY A 301 mARG^B 50 35.73 101.38 50.56 35.07 101.28 49.80 37.47 103.06 50.65 36.69 103.93 50.31 37.15 101.62 50.37 37.58 101.31 48.95 2 0 14.52-999 ?-999 ?-999 ? O ACY A 301 mGLU^B 51 38.61 103.31 51.27 39.13 102.51 51.57 39.69 105.16 50.24 40.31 104.39 49.51 39.03 104.68 51.49 40.05 104.79 52.60 2 0 17.57-999 ?-999 ?-999 ? O ACY A 301 mASP^B 52 39.54 106.45 49.99 38.84 106.91 50.54 40.13 106.51 47.64 41.04 105.92 47.07 40.34 107.12 48.99 41.83 107.05 49.37 2 0 20.07-999 ?-999 ?-999 ? O ACY A 301 mVAL^B 53 38.91 106.61 47.16 38.24 107.00 47.79 37.66 107.26 45.28 36.88 107.83 46.02 38.58 106.19 45.82 37.90 104.83 45.81 3 0 19.50-999 ?-999 ?-999 ? O ACY A 301 mVAL^B 54 37.81 107.57 43.99 38.55 107.09 43.54 36.58 107.88 42.01 37.44 107.41 41.30 36.97 108.53 43.32 37.75 109.85 43.03 3 0 20.43-999 ?-999 ?-999 ? OXT ACY B 302 mILE^B 55 35.28 107.83 41.72 34.67 108.06 42.47 34.19 108.68 39.66 33.47 109.48 40.27 34.82 107.46 40.38 33.93 106.16 40.35 3 0 18.21-999 ?-999 ?-999 ? OXT ACY B 302 mHIS^B 56 34.53 108.85 38.39 35.20 108.19 38.06 33.13 109.22 36.49 33.64 108.36 35.76 33.98 109.91 37.55 35.10 110.70 36.88 3 0 18.70-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 57 31.86 109.57 36.41 31.54 110.25 37.07 30.72 110.04 34.40 30.20 111.10 34.76 31.02 108.96 35.40 29.74 108.39 35.99 3 0 18.35-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 58 31.08 109.79 33.15 31.50 108.89 33.00 29.72 110.25 31.27 29.86 109.32 30.46 30.88 110.76 32.11 32.14 110.95 31.28 3 0 18.92-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 59 28.56 110.85 31.51 28.60 111.55 32.22 27.28 111.35 29.54 27.23 112.58 29.62 27.33 110.51 30.79 26.12 110.79 31.67 3 0 20.57-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU^B 60 27.31 110.71 28.38 27.15 109.72 28.42 26.38 111.78 26.30 26.28 112.88 25.77 27.58 111.47 27.17 28.73 110.86 26.35 2 0 21.09-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 61 25.47 110.81 26.17 25.67 110.00 26.73 23.37 112.08 25.68 22.58 111.99 26.63 24.29 110.91 25.29 23.53 109.57 25.24 2 0 22.89-999 ?-999 ?-999 ? CH3 ACY B 302 mTHR^B 62 23.49 113.17 24.91 24.00 113.02 24.07 22.48 115.37 24.13 22.91 115.20 22.97 22.92 114.47 25.29 23.92 115.29 26.16 2 0 26.49-999 ?-999 ?-999 ? CH3 ACY B 302 mARG^B 63 21.62 116.33 24.47 21.25 116.22 25.39 22.26 118.60 23.68 22.34 119.43 22.78 21.25 117.44 23.60 19.85 117.93 23.96 2 0 30.08-999 ?-999 ?-999 ? CH3 ACY B 302 mASP^B 64 23.03 118.67 24.77 22.86 117.96 25.45 25.39 119.23 25.45 26.23 118.76 24.67 24.03 119.73 24.91 23.47 120.92 25.73 2 0 30.03-999 ?-999 ?-999 ? OXT ACY B 302 mTYR^B 65 25.60 119.34 26.76 24.83 119.71 27.27 26.71 117.65 28.08 25.61 117.31 28.53 26.87 118.96 27.36 27.33 120.02 28.34 3 0 27.68-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 66 27.81 116.91 28.16 28.60 117.26 27.65 27.91 116.05 30.43 28.39 117.13 30.80 27.82 115.69 28.95 28.94 114.73 28.51 2 0 24.37-999 ?-999 ?-999 ? OXT ACY B 302 mARG^B 67 27.38 115.18 31.27 26.95 114.39 30.85 28.53 114.50 33.26 28.51 113.28 33.03 27.46 115.41 32.70 26.11 115.15 33.38 2 0 24.69-999 ?-999 ?-999 ? OXT ACY B 302 mTHR^B 68 29.48 115.09 33.97 29.41 116.09 34.00 30.18 114.26 36.13 30.28 115.26 36.85 30.51 114.33 34.65 31.90 114.96 34.40 2 0 22.70-999 ?-999 ?-999 ? OXT ACY B 302 mILE^B 69 29.77 113.07 36.56 29.78 112.36 35.86 30.47 112.23 38.78 30.87 111.10 38.56 29.33 112.83 37.94 28.03 111.96 37.99 3 0 23.17-999 ?-999 ?-999 ? OXT ACY B 302 mTHR^B 70 30.98 113.00 39.75 30.51 113.88 39.85 31.66 112.17 41.98 31.25 113.00 42.79 32.10 112.58 40.57 33.14 113.71 40.67 2 0 23.01-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 71 31.79 110.87 42.25 32.08 110.34 41.45 32.84 110.00 44.33 33.79 109.43 43.79 31.53 110.26 43.55 30.77 108.94 43.38 3 0 23.34-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 72 32.88 110.41 45.59 32.04 110.83 45.91 33.83 109.39 47.65 33.05 109.78 48.52 34.08 110.25 46.42 34.57 111.60 46.91 2 0 23.80-999 ?-999 ?-999 ? O ACY A 301 mALA^B 73 34.50 108.25 47.74 35.18 108.10 47.02 34.41 108.00 50.20 33.74 107.63 51.16 34.23 107.33 48.84 35.06 106.08 48.73 2 0 20.66-999 ?-999 ?-999 ? O ACY A 301 mASN^B 74 35.27 109.01 50.27 35.67 109.28 49.40 34.43 110.47 52.16 34.17 110.33 53.37 35.58 109.66 51.54 36.87 110.46 51.43 2 0 22.73-999 ?-999 ?-999 ? O ACY A 301 mGLU^B 75 33.74 111.29 51.35 34.05 111.28 50.40 31.20 111.65 51.58 30.25 112.35 51.96 32.62 112.13 51.86 32.72 113.56 51.36 2 0 25.71-999 ?-999 ?-999 ? O ACY A 301 mILE^B 76 31.02 110.50 50.96 31.85 109.97 50.80 28.92 109.36 51.72 28.47 108.21 51.58 29.67 110.08 50.58 29.69 109.28 49.21 3 0 24.58-999 ?-999 ?-999 ? O ACY A 301 mSER^B 77 28.78 110.05 52.85 29.25 110.94 52.85 26.50 109.58 53.73 25.95 108.71 53.03 28.01 109.54 54.00 28.35 110.31 55.28 2 0 25.04-999 ?-999 ?-999 ? O ACY A 301 mGLY^B 81 22.15 101.59 49.89 21.63 102.45 49.98 23.61 100.18 48.42 23.72 101.14 47.65 22.89 100.34 49.76-999.99-999.99-999.99 1 0 20.47-999 ?-999 ?-999 ? O ACY A 301 mPHE^B 82 24.07 98.97 48.14 23.81 98.27 48.80 24.15 98.03 45.78 24.76 97.58 44.80 24.90 98.72 46.94 26.17 97.94 47.31 3 0 18.17-999 ?-999 ?-999 ? O ACY A 301 mHIS^B 83 22.83 97.96 45.88 22.45 98.36 46.72 21.81 98.33 43.70 22.00 99.54 43.87 22.04 97.34 44.84 20.73 96.79 45.40 3 0 20.11-999 ?-999 ?-999 ? O ACY A 301 mGLU^B 84 21.40 97.80 42.55 21.23 96.82 42.60 20.35 99.83 41.47 20.68 100.87 40.91 21.22 98.59 41.33 20.67 97.72 40.21 2 0 22.23-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 85 19.24 99.73 42.21 19.12 98.84 42.66 18.82 101.99 43.21 18.62 103.16 42.87 18.30 100.85 42.33 16.94 100.36 42.81 2 0 25.65-999 ?-999 ?-999 ? O ACY A 301 mALA^B 86 19.50 101.65 44.32 19.62 100.67 44.43 21.18 103.52 44.74 21.28 104.72 45.07 20.02 102.65 45.27 20.44 101.98 46.56 2 0 24.63-999 ?-999 ?-999 ? O ACY A 301 mLEU^B 87 22.06 102.91 43.94 21.87 101.94 43.79 22.78 104.40 42.08 23.20 105.55 41.90 23.19 103.63 43.33 24.35 102.69 43.00 3 0 23.52-999 ?-999 ?-999 ? O ACY A 301 mILE^B 88 21.99 103.75 41.21 21.92 102.77 41.39 20.52 105.67 40.60 20.45 106.67 39.91 21.30 104.43 40.10 20.35 103.45 39.33 3 0 23.55-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 89 20.00 105.60 41.83 20.14 104.71 42.27 20.19 107.89 42.76 19.81 109.04 42.56 19.28 106.72 42.47 18.56 106.27 43.76 2 0 27.27-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 90 21.40 107.59 43.23 21.53 106.61 43.38 22.69 109.38 42.23 22.92 110.59 42.25 22.42 108.61 43.50 23.70 107.92 43.95 3 0 26.71-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 91 22.63 108.67 41.11 22.44 107.69 41.24 21.69 110.22 39.46 21.92 111.43 39.27 22.84 109.28 39.81 23.10 108.23 38.73 3 0 25.00-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^B 92 20.46 109.69 39.44 20.42 108.71 39.67 19.29 111.79 39.89 19.10 112.87 39.32 19.28 110.50 39.09 17.89 109.75 39.19 3 0 27.85-999 ?-999 ?-999 ? CH3 ACY B 302 mLYS^B 93 19.59 111.69 41.19 19.76 110.75 41.50 20.59 113.90 41.47 20.21 115.07 41.36 19.66 112.85 42.05 20.11 112.45 43.45 2 0 30.27-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 94 21.79 113.47 41.07 21.92 112.48 41.15 22.46 114.92 39.18 22.78 116.06 38.82 22.81 114.39 40.57 24.17 113.72 40.55 2 0 28.80-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 95 21.80 114.07 38.41 21.68 113.16 38.81 20.20 115.51 37.19 20.23 116.50 36.43 21.31 114.44 37.09 20.80 113.18 36.37 3 0 28.50-999 ?-999 ?-999 ? CH3 ACY B 302 mASP^B 96 19.27 115.34 38.13 19.37 114.49 38.65 18.80 117.66 38.80 18.26 118.71 38.47 18.20 116.32 38.39 17.25 115.86 39.50 2 0 32.19-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 97 19.91 117.63 39.53 20.27 116.72 39.72 21.35 119.54 38.91 21.85 120.64 39.09 20.52 118.87 39.99 21.36 118.61 41.23 2 0 33.18-999 ?-999 ?-999 ? CH3 ACY B 302 mSER^B 98 21.50 118.87 37.78 20.99 118.01 37.73 21.55 120.14 35.66 22.14 120.83 34.83 22.34 119.39 36.71 23.09 118.24 36.04 2 0 31.62-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 99 20.23 119.97 35.67 19.89 119.42 36.44 19.58 122.06 34.53 19.68 122.76 35.54 19.38 120.55 34.64 17.88 120.15 34.82 3 0 33.77-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY^B 100 19.71 122.53 33.29 19.65 121.83 32.59 21.34 124.50 33.17 21.56 125.71 33.03 19.93 123.95 33.01-999.99-999.99-999.99 1 0 35.91-999 ?-999 ?-999 ? OXT ACY B 302 mMETB 101 22.31 123.63 33.45 21.99 122.70 33.62 24.19 124.46 32.10 23.74 123.89 31.10 23.72 124.05 33.50 24.61 122.92 34.01 2 0 34.01-999 ?-999 ?-999 ? OXT ACY B 302 mGLY^B 102 25.07 125.45 32.05 25.19 125.94 32.92 27.16 125.13 30.85 27.45 124.35 31.77 25.79 125.79 30.83-999.99-999.99-999.99 1 0 34.28-999 ?-999 ?-999 ? OXT ACY B 302 mLYS^B 103 28.01 125.44 29.86 27.66 126.15 29.25 30.30 125.14 30.84 30.22 126.22 31.41 29.32 124.78 29.71 29.93 125.11 28.33 2 0 31.89-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 104 31.20 124.20 31.16 31.03 123.32 30.72 31.85 124.88 33.47 32.30 125.87 34.04 32.33 124.46 32.06 33.30 125.50 31.45 2 0 30.82-999 ?-999 ?-999 ? OXT ACY B 302 mGLN^B 105 30.92 124.10 34.01 30.72 123.26 33.50 30.30 123.34 36.27 30.37 122.17 35.92 30.27 124.46 35.25 28.82 124.91 34.98 2 0 31.97-999 ?-999 ?-999 ? OXT ACY B 302 mTHR^B 106 30.19 123.73 37.54 30.04 124.71 37.65 29.14 122.99 39.67 28.82 124.10 40.06 30.29 122.81 38.67 31.62 123.02 39.41 2 0 31.39-999 ?-999 ?-999 ? OXT ACY B 302 mARG^B 107 28.55 121.89 40.10 28.91 121.04 39.73 27.58 120.86 42.12 27.44 119.67 41.81 27.45 121.95 41.06 26.09 121.84 40.34 2 0 32.56-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 108 27.82 121.28 43.36 28.02 122.26 43.43 26.42 119.79 44.63 25.45 120.52 44.62 27.80 120.39 44.52 28.12 121.16 45.80 3 0 32.69-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 109 26.30 118.48 44.69 27.14 117.96 44.58 24.75 117.63 46.40 23.81 118.16 47.00 24.98 117.90 44.91 24.77 116.65 44.09 3 0 32.28-999 ?-999 ?-999 ? OXT ACY B 302 mGLN^B 110 25.62 116.81 46.99 26.24 116.38 46.33 27.13 116.19 48.71 27.92 116.10 47.76 25.68 116.53 48.44 24.79 115.35 48.82 2 0 32.11-999 ?-999 ?-999 ? O ACY A 301 mPRO^B 111 27.52 116.04 49.99 26.78 116.15 50.66 29.55 114.62 49.48 29.02 113.50 49.42 28.91 115.72 50.35 28.77 115.24 51.80 3 0 30.14-999 ?-999 ?-999 ? O ACY A 301 mGLY^B 112 30.64 114.97 48.79 30.96 115.90 48.97 30.53 113.58 46.64 30.84 112.54 46.05 31.32 114.05 47.87-999.99-999.99-999.99 1 0 27.93-999 ?-999 ?-999 ? O ACY A 301 mLEU^B 113 29.51 114.34 46.23 29.26 115.08 46.87 28.76 115.42 44.21 28.22 116.39 44.71 28.83 114.11 44.97 27.44 113.53 45.21 3 0 27.90-999 ?-999 ?-999 ? OXT ACY B 302 mTHR^B 114 29.33 115.43 43.01 29.69 114.55 42.72 29.02 116.32 40.75 29.21 115.19 40.27 29.41 116.64 42.19 30.83 117.24 42.22 2 0 28.00-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 115 28.46 117.32 40.07 28.25 118.13 40.63 28.82 118.44 37.96 28.88 119.53 38.53 28.18 117.24 38.65 26.66 117.05 38.31 3 0 27.47-999 ?-999 ?-999 ? OXT ACY B 302 mARG^B 116 29.34 118.20 36.75 29.11 117.29 36.40 29.95 119.00 34.51 29.95 117.90 33.96 30.16 119.15 36.01 31.63 118.92 36.30 2 0 27.40-999 ?-999 ?-999 ? OXT ACY B 302 mTHR^B 117 29.80 120.13 33.84 29.81 120.96 34.40 31.03 120.22 31.80 31.40 121.22 31.17 29.64 120.12 32.40 28.78 121.29 31.94 2 0 27.71-999 ?-999 ?-999 ? OXT ACY B 302 mILE^B 118 31.82 119.18 32.03 31.40 118.46 32.57 33.26 117.97 30.58 32.68 116.91 30.83 33.19 119.13 31.54 34.23 119.02 32.69 3 0 25.45-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 119 33.91 118.21 29.45 34.20 119.16 29.34 35.00 116.06 29.06 35.79 116.28 29.98 34.17 117.18 28.45 34.99 117.82 27.33 2 0 23.11-999 ?-999 ?-999 ? OXT ACY B 302 mPHE^B 120 34.81 114.85 28.53 34.01 114.78 27.94 37.20 114.14 28.62 38.04 113.97 29.52 35.72 113.74 28.82 35.38 112.56 27.92 3 0 19.38-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 121 37.49 114.69 27.45 36.70 114.79 26.85 39.37 116.21 27.97 40.56 116.26 28.26 38.84 115.10 27.09 38.95 115.48 25.60 2 0 20.21-999 ?-999 ?-999 ? OXT ACY B 302 mALA^B 122 38.49 117.11 28.39 37.55 116.97 28.06 39.20 117.64 30.63 40.19 118.01 31.25 38.90 118.20 29.26 37.83 119.28 29.33 2 0 23.26-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 123 38.36 116.71 31.08 37.60 116.51 30.46 39.88 115.31 32.44 40.62 115.43 33.42 38.55 116.06 32.38 37.38 115.13 32.70 3 0 21.51-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 124 40.18 114.55 31.39 39.45 114.47 30.71 42.63 114.91 31.40 43.58 114.67 32.14 41.50 113.91 31.26 41.63 113.15 29.95 3 0 19.11-999 ?-999 ?-999 ? OXT ACY B 302 mGLY^B 125 42.48 116.04 30.71 41.68 116.06 30.11 43.76 117.48 32.25 44.90 117.76 32.56 43.41 117.15 30.82-999.99-999.99-999.99 1 0 22.41-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 126 42.77 117.45 33.14 41.90 117.11 32.78 43.60 116.76 35.32 44.44 117.02 36.19 42.99 117.88 34.52 41.67 118.31 35.19 2 0 23.75-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 127 43.17 115.53 35.06 42.47 115.48 34.35 45.11 114.06 35.29 45.90 113.49 36.04 43.70 114.38 35.77 42.79 113.16 35.61 3 0 20.90-999 ?-999 ?-999 ? OXT ACY B 302 mALA^B 128 45.44 114.46 34.06 44.74 115.01 33.60 47.92 114.69 34.22 49.04 114.21 34.08 46.73 114.11 33.47 46.77 114.53 32.03 2 0 20.63-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 129 47.67 115.73 35.01 46.69 115.91 35.11 49.38 115.77 36.78 50.60 115.65 36.81 48.70 116.52 35.65 48.09 117.82 36.21 2 0 24.04-999 ?-999 ?-999 ? OXT ACY B 302 mHIS^B 130 48.58 115.27 37.72 47.60 115.40 37.56 48.62 113.17 39.04 48.82 112.57 40.10 49.12 114.60 38.88 48.91 115.44 40.15 3 0 23.72-999 ?-999 ?-999 ? OXT ACY B 302 mHIS^B 131 48.01 112.61 38.00 47.87 113.21 37.21 48.34 110.36 36.99 48.63 110.86 35.90 47.61 111.21 38.04 46.09 111.05 37.84 3 0 20.03-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 132 48.57 109.09 37.29 48.40 108.85 38.25 47.83 107.52 35.55 47.08 106.74 36.12 49.03 108.13 36.29 49.90 107.03 36.93 2 0 17.39-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 133 47.66 107.88 34.28 48.41 108.44 33.92 46.67 106.17 32.77 47.72 105.90 32.20 46.51 107.51 33.48 46.25 108.60 32.44 3 0 14.65-999 ?-999 ?-999 ? OXT ACY B 302 mTYR^B 134 45.63 105.34 32.81 44.84 105.69 33.31 44.39 103.76 31.39 43.32 104.20 31.78 45.67 104.02 32.17 45.87 102.90 33.19 3 0 10.92-999 ?-999 ?-999 ? OXT ACY B 302 mMETB 135 44.52 103.04 30.29 45.45 102.81 30.03 43.42 101.15 29.26 44.49 100.54 29.38 43.35 102.64 29.55 43.24 103.45 28.28 2 0 8.13-999 ?-999 ?-999 ? OXT ACY B 302 mMETB 136 42.29 100.57 28.89 41.52 101.19 28.78 42.55 98.80 27.25 42.03 99.42 26.32 42.22 99.14 28.68 40.83 98.62 29.03 2 0 -4.38-999 ?-999 ?-999 ? OXT ACY B 302s mASP^B 137 43.43 97.82 27.06 43.80 97.43 27.90 44.23 95.94 25.79 45.19 95.61 26.49 43.80 97.38 25.74 44.93 98.24 25.18 2 0 4.73-999 ?-999 ?-999 ? OXT ACY B 302 mLYS^B 138 43.52 95.08 25.06 42.83 95.50 24.48 45.23 93.34 24.74 45.79 92.31 25.12 43.78 93.63 25.13 42.80 92.86 24.24 2 0 4.73-999 ?-999 ?-999 ? OXT ACY B 302 mLYS^B 139 45.82 94.29 24.01 45.21 95.08 23.86 48.15 95.11 24.31 49.33 95.26 23.97 47.18 94.26 23.48 47.12 94.78 22.03 2 0 8.19-999 ?-999 ?-999 ? OXT ACY B 302 mGLY^B 140 47.67 95.70 25.40 46.67 95.63 25.50 49.27 95.36 27.19 49.00 94.15 27.07 48.55 96.39 26.33-999.99-999.99-999.99 1 0 8.22-999 ?-999 ?-999 ? OXT ACY B 302 mASP^B 141 50.17 95.83 28.05 50.28 96.83 28.05 50.03 94.46 30.03 49.23 95.22 30.57 50.92 94.94 28.90 52.13 95.65 29.52 2 0 10.01-999 ?-999 ?-999 ? O ACY B 302 mSER^B 142 50.16 93.19 30.40 50.76 92.64 29.81 49.72 93.61 32.76 50.82 94.17 32.92 49.48 92.68 31.58 49.96 91.29 31.93 2 0 8.65-999 ?-999 ?-999 ? O ACY B 302 mILE^B 143 48.69 93.79 33.58 47.89 93.24 33.35 49.65 94.15 35.81 50.19 94.89 36.62 48.77 94.72 34.71 47.35 95.10 35.26 3 0 9.45-999 ?-999 ?-999 ? O ACY B 302 mARG^B 144 49.79 92.83 35.82 49.25 92.36 35.12 52.13 92.34 36.46 52.97 92.13 37.32 50.64 92.14 36.78 50.33 90.65 36.80 2 0 12.08-999 ?-999 ?-999 ? O ACY B 302 mASP^B 145 52.42 92.77 35.23 51.61 92.92 34.66 54.27 94.45 34.75 55.37 94.76 34.22 53.80 93.00 34.75 53.96 92.49 33.31 2 0 13.76-999 ?-999 ?-999 ? O ACY B 302 mILE^B 146 53.44 95.37 35.26 52.54 95.04 35.54 53.94 97.18 36.83 53.41 96.51 37.73 53.88 96.76 35.37 52.99 97.72 34.58 3 0 14.57-999 ?-999 ?-999 ? O ACY B 302 mLYS^B 147 54.64 98.28 37.09 55.19 98.62 36.33 53.54 99.98 38.23 53.75 100.91 37.43 54.57 98.90 38.41 55.92 99.46 38.85 2 0 17.21-999 ?-999 ?-999 ? O ACY B 302 mILE^B 148 52.39 99.81 38.90 52.36 99.00 39.49 51.71 102.06 39.40 52.16 102.08 40.56 51.29 100.76 38.76 49.96 100.25 39.40 3 0 15.81-999 ?-999 ?-999 ? O ACY B 302 mGLY^B 149 51.60 103.13 38.63 51.28 102.93 37.70 51.20 104.90 40.40 50.22 104.28 40.81 51.92 104.48 39.12-999.99-999.99-999.99 1 0 18.13-999 ?-999 ?-999 ? OXT ACY B 302 mPRO^B 150 51.68 105.98 41.05 52.55 106.34 40.72 49.74 107.39 41.64 49.78 107.89 40.49 50.92 106.54 42.17 51.95 107.41 42.87 3 0 20.60-999 ?-999 ?-999 ? OXT ACY B 302 mASN^B 151 48.72 107.56 42.49 48.90 107.23 43.42 46.99 107.69 40.74 46.80 108.50 39.80 47.47 108.19 42.12 47.60 109.72 42.16 2 0 20.14-999 ?-999 ?-999 ? OXT ACY B 302 mPRO^B 152 46.82 106.36 40.59 46.95 105.77 41.39 44.98 106.18 38.91 44.12 106.27 39.81 46.45 105.88 39.27 46.66 104.37 39.39 3 0 16.36-999 ?-999 ?-999 ? OXT ACY B 302 mCYH^B 153 44.69 106.31 37.62 45.48 106.19 37.01 43.03 105.79 35.92 43.72 105.89 34.91 43.36 106.60 37.15 43.26 108.07 36.81 2 0 14.72-999 ?-999 ?-999 ? OXT ACY B 302 mPHE^B 154 41.97 104.98 35.99 41.41 105.12 36.81 40.47 104.36 34.12 39.36 104.55 34.62 41.68 103.99 34.96 41.49 102.62 35.61 3 0 11.12-999 ?-999 ?-999 ? OXT ACY B 302 mILE^B 155 40.71 104.45 32.81 41.67 104.29 32.56 39.05 103.44 31.46 39.73 102.52 31.02 39.69 104.75 31.85 40.28 105.47 30.63 3 0 10.35-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 156 37.74 103.37 31.67 37.36 104.16 32.15 35.88 102.77 30.31 35.30 103.83 30.57 36.94 102.23 31.24 36.29 101.54 32.44 3 0 8.60-999 ?-999 ?-999 ? OXT ACY B 302 mTHR^B 157 35.65 102.09 29.20 36.28 101.33 29.02 33.40 101.48 28.44 33.64 100.28 28.68 34.55 102.48 28.33 35.01 102.69 26.87 2 0 9.68-999 ?-999 ?-999 ? OXT ACY B 302 mASP^B 158 32.17 101.96 28.33 32.12 102.96 28.27 30.98 100.18 27.02 30.00 99.45 26.76 30.99 101.06 28.29 29.66 101.85 28.47 2 0 10.86-999 ?-999 ?-999 ? CH3 ACY B 302 mHIS^B 159 32.07 100.26 26.25 32.81 100.78 26.67 33.10 98.42 24.91 33.13 97.66 23.94 32.18 99.64 24.92 32.66 100.67 23.88 3 0 9.79-999 ?-999 ?-999 ? CH3 ACY B 302 mASN^B 168 48.14 111.09 18.66 48.79 111.47 17.99 46.95 111.43 20.88 47.79 111.49 21.80 47.20 110.54 19.64 47.62 109.12 20.06 2 0 18.99-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 169 45.78 112.10 20.87 45.33 112.08 19.98 45.45 112.05 23.37 45.73 112.68 24.39 45.21 112.79 22.04 43.71 113.05 21.83 2 0 19.42-999 ?-999 ?-999 ? OXT ACY B 302 mMETB 170 45.35 110.72 23.35 45.07 110.34 22.47 47.12 109.82 24.85 47.51 109.92 26.02 45.64 109.91 24.52 45.09 108.50 24.35 2 0 16.16-999 ?-999 ?-999 ? OXT ACY B 302 mLYS^B 171 47.95 109.62 23.83 47.52 109.60 22.93 50.03 110.75 24.50 50.92 110.77 25.35 49.39 109.44 24.06 50.12 108.87 22.85 2 0 17.39-999 ?-999 ?-999 ? OXT ACY B 302 mARG^B 172 49.54 111.85 23.93 48.91 111.68 23.17 49.78 113.31 25.90 50.68 113.83 26.57 49.91 113.17 24.39 49.04 114.21 23.72 2 0 20.74-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^B 173 48.65 112.84 26.44 48.04 112.39 25.79 49.05 112.00 28.74 48.86 112.00 29.95 48.33 112.99 27.84 46.83 112.90 28.05 3 0 19.52-999 ?-999 ?-999 ? OXT ACY B 302 mGLY^B 174 49.87 111.13 28.15 49.93 111.23 27.16 49.79 108.89 29.27 50.09 108.21 30.25 50.60 110.12 28.92-999.99-999.99-999.99 1 0 18.05-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^B 175 48.76 108.58 28.47 48.64 109.20 27.69 48.56 106.14 28.31 48.86 105.94 27.14 47.89 107.43 28.74 46.50 107.57 28.08 3 0 14.33-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 176 48.80 105.25 29.26 48.51 105.53 30.17 48.38 102.88 28.84 47.49 102.78 29.66 49.44 103.98 28.96 50.44 103.60 30.07 2 0 12.50-999 ?-999 ?-999 ? OXT ACY B 302 mLYS^B 177 48.51 102.03 27.84 49.24 102.27 27.20 48.02 99.72 28.63 49.19 99.40 28.76 47.64 100.86 27.68 47.71 100.36 26.25 2 0 9.08-999 ?-999 ?-999 ? OXT ACY B 302 mILE^B 178 47.02 99.12 29.29 46.15 99.62 29.28 46.12 96.79 29.70 45.05 97.12 29.23 47.21 97.82 29.97 47.43 97.92 31.51 3 0 7.23-999 ?-999 ?-999 ? OXT ACY B 302 mSER^B 179 46.40 95.54 30.04 47.32 95.45 30.44 45.25 93.69 31.20 46.16 93.61 32.03 45.49 94.41 29.86 46.08 93.44 28.83 2 0 4.61-999 ?-999 ?-999 ? O ACY B 302 mLEU^B 180 44.04 93.19 31.44 43.37 93.36 30.71 43.70 90.96 32.48 43.78 90.18 33.44 43.77 92.46 32.69 42.51 92.96 33.40 3 0 -4.25-999 ?-999 ?-999 ? O ACY B 302s mGLY^B 181 43.57 90.56 31.22 43.46 91.28 30.53 43.17 88.89 29.47 42.91 89.81 28.71 43.58 89.16 30.89-999.99-999.99-999.99 1 0 4.84-999 ?-999 ?-999 ? O ACY B 302 mPRO^B 182 43.09 87.59 29.12 43.31 86.97 29.88 41.29 87.42 27.38 41.03 87.57 26.19 42.73 87.09 27.80 42.87 85.57 27.95 3 0 6.39-999 ?-999 ?-999 ? O ACY B 302 mLYS^B 183 40.37 87.52 28.32 40.71 87.48 29.26 38.44 89.11 27.97 39.02 89.97 28.64 38.94 87.67 27.95 38.06 86.75 28.79 2 0 -5.99-999 ?-999 ?-999 ? CH3 ACY B 302s mMETB 184 37.38 89.38 27.20 37.11 88.62 26.62 35.77 90.70 28.43 35.01 89.77 28.65 36.71 90.67 27.23 35.93 90.92 25.93 2 0 3.94-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 185 35.80 91.79 29.18 36.37 92.53 28.82 34.22 93.13 30.52 34.50 94.14 29.88 35.07 91.89 30.44 36.04 91.87 31.62 3 0 -4.49-999 ?-999 ?-999 ? CH3 ACY B 302s mPHE^B 186 33.16 93.04 31.33 32.94 92.12 31.64 33.30 95.21 32.42 34.20 94.82 33.18 32.39 94.20 31.70 31.26 93.81 32.65 3 0 7.14-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 187 33.04 96.49 32.18 32.36 96.66 31.47 33.65 97.28 34.38 34.65 97.46 35.09 33.72 97.54 32.89 33.12 98.89 32.56 2 0 7.69-999 ?-999 ?-999 ? CH3 ACY B 302 mSER^B 188 32.50 96.81 34.86 31.77 96.68 34.18 33.34 95.47 36.75 33.80 95.53 37.88 32.34 96.53 36.29 30.90 96.16 36.67 2 0 10.39-999 ?-999 ?-999 ? CH3 ACY B 302 mGLN^B 189 33.64 94.50 35.89 33.19 94.58 35.00 36.03 93.91 36.22 36.84 93.57 37.08 34.56 93.42 36.25 34.38 92.19 35.36 2 0 8.65-999 ?-999 ?-999 ? CH3 ACY B 302 mCYH^B 190 36.33 94.75 35.24 35.62 94.83 34.53 37.89 96.19 36.49 39.02 96.15 36.96 37.59 95.47 35.21 37.63 96.43 34.05 2 0 6.84-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^B 191 36.88 96.81 37.09 36.00 96.73 36.62 37.67 96.63 39.46 38.70 96.94 40.06 37.10 97.55 38.35 35.84 98.32 38.81 3 0 10.53-999 ?-999 ?-999 ? CH3 ACY B 302 mTHR^B 192 37.03 95.50 39.67 36.25 95.37 39.05 38.82 94.04 40.53 39.53 93.86 41.52 37.40 94.53 40.71 36.42 93.33 40.72 2 0 11.97-999 ?-999 ?-999 ? O ACY B 302 mLEU^B 193 39.19 93.82 39.26 38.47 94.04 38.61 41.60 94.38 39.13 42.59 94.08 39.79 40.51 93.32 38.87 40.50 92.86 37.40 3 0 9.47-999 ?-999 ?-999 ? O ACY B 302 mILE^B 194 41.38 95.61 38.64 40.57 95.67 38.05 42.42 96.84 40.45 43.56 96.80 40.96 42.23 96.75 38.92 41.59 98.05 38.45 3 0 10.25-999 ?-999 ?-999 ? O ACY B 302 mHIS^B 195 41.32 96.95 41.19 40.46 96.92 40.68 42.29 96.01 43.24 43.06 96.28 44.17 41.42 97.11 42.63 40.04 97.08 43.31 3 0 12.77-999 ?-999 ?-999 ? O ACY A 301 mASN^B 196 42.13 94.80 42.74 41.56 94.75 41.92 44.26 93.65 43.14 45.01 93.29 44.06 42.75 93.64 43.34 42.15 92.36 42.75 2 0 10.27-999 ?-999 ?-999 ? O ACY A 301 mGLU^B 197 44.69 94.04 41.94 43.97 94.25 41.29 46.78 95.26 42.41 47.95 95.15 42.71 46.09 94.15 41.62 46.26 94.40 40.14 2 0 12.96-999 ?-999 ?-999 ? OXT ACY A 301 mILE^B 198 46.07 96.33 42.74 45.12 96.33 42.42 46.72 96.94 44.94 47.64 97.26 45.67 46.69 97.41 43.50 45.90 98.74 43.43 3 0 14.59-999 ?-999 ?-999 ? OXT ACY A 301 mASP^B 199 45.70 96.21 45.35 44.97 96.09 44.68 46.89 94.71 46.89 47.46 94.68 47.97 45.68 95.64 46.70 44.38 94.87 46.96 2 0 11.57-999 ?-999 ?-999 ? OXT ACY A 301 mHIS^B 200 47.26 93.98 45.84 46.70 94.12 45.03 49.69 93.83 45.97 50.35 93.81 47.01 48.39 93.04 45.88 48.43 92.17 44.63 3 0 11.49-999 ?-999 ?-999 ? OXT ACY A 301 mGLN^B 201 50.03 94.54 44.89 49.44 94.36 44.10 51.33 96.29 46.17 52.42 96.30 46.72 51.15 95.48 44.87 51.13 96.38 43.60 2 0 15.31-999 ?-999 ?-999 ? OXT ACY A 301 mGLU^B 202 50.28 96.92 46.69 49.45 96.88 46.13 50.76 96.66 49.14 51.51 97.05 50.00 50.39 97.59 47.99 49.12 98.33 48.40 2 0 15.58-999 ?-999 ?-999 ? OXT ACY A 301 mALA^B 203 50.22 95.45 49.16 49.65 95.24 48.36 51.79 93.84 50.12 52.31 93.29 51.08 50.44 94.53 50.28 49.35 93.51 50.36 2 0 13.36-999 ?-999 ?-999 ? CH3 ACY A 301 mGLY^B 204 52.32 93.87 48.90 51.76 94.36 48.23 53.50 91.77 48.19 54.53 91.14 47.91 53.59 93.25 48.55-999.99-999.99-999.99 1 0 15.27-999 ?-999 ?-999 ? OXT ACY A 301 mTRP^B 205 52.30 91.20 48.21 51.56 91.81 48.49 50.96 89.60 46.90 50.99 88.81 45.95 52.12 89.79 47.84 51.89 88.92 49.06 3 0 12.62-999 ?-999 ?-999 ? OXT ACY A 301