HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 12-JUN-09 3HTR COMPND UNCHARACTERIZED PRC-BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 1076; SOURCE 4 STRAIN: CGA0009; SOURCE 5 GENE: RPA4758; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR Y.KIM,C.TESAR,R.JEDRZEJCZAK,J.KINNEY,G.BABNIGG,C.HARWOOD, AUTHOR 2 C.KERFELD,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (MCSG) HET MSE A 37 8 HET MSE A 82 16 HET MSE B 37 8 HET MSE B 82 16 HET ZN A 118 1 HET ZN A 119 1 HET ACY A 120 4 HET ACY A 121 4 HET ZN B 118 1 HET ZN B 119 1 HET ACY B 120 4 SITE 1 AC1 5 GLU A 7 ACY A 120 HOH A 122 HOH A 133 SITE 1 AC2 4 GLU A 34 ASP A 60 HIS A 62 GLU B 4 SITE 1 AC3 8 GLU A 7 ILE A 12 LYS A 16 TYR A 72 SITE 1 AC4 5 LYS A 40 GLU B 7 TYR B 72 ZN B 119 SITE 1 AC5 5 GLU A 4 GLU B 34 GLY B 57 ASP B 60 SITE 1 AC6 3 ACY A 121 GLU B 7 ACY B 120 SITE 1 AC7 7 ACY A 121 GLU B 7 ILE B 12 LYS B 16 mPRO.A 3 -15.77 1.46 49.50 -16.76 1.42 49.62 -13.78 2.89 48.82 -12.79 2.90 48.08 -14.31 1.53 49.33 -14.05 0.43 48.30 3 0 7.13-999 ?-999 ?-999 ? ZN ZN B 118 mGLU.A 4 -14.42 4.00 49.20 -15.31 3.85 49.63 -13.18 5.76 50.30 -13.87 6.19 51.23 -13.80 5.32 48.99 -14.80 6.40 48.54 2 0 -5.48-999 ?-999 ?-999 ? ZN ZN B 118s mTHR.A 5 -11.87 5.61 50.41 -11.41 5.06 49.70 -10.77 7.59 50.97 -10.26 7.70 49.85 -11.20 6.24 51.51 -10.01 5.43 52.04 2 0 8.47-999 ?-999 ?-999 ? ZN ZN B 118 mASN.A 6 -11.04 8.62 51.75 -11.47 8.41 52.63 -9.89 10.51 52.45 -9.49 11.68 52.48 -10.71 9.96 51.32 -11.99 10.76 51.07 2 0 9.15-999 ?-999 ?-999 ? O ACY A 120 mGLU.A 7 -9.68 9.64 53.44 -10.18 8.78 53.39 -8.05 8.78 55.08 -8.64 7.71 55.26 -8.76 9.99 54.51 -9.43 10.82 55.60 2 0 6.57-999 ?-999 ?-999 ? ZN ZN A 118s mTHR.A 8 -6.78 9.00 55.40 -6.48 9.94 55.22 -5.28 8.57 57.21 -5.57 9.70 57.58 -5.91 7.98 55.94 -4.83 7.69 54.89 2 0 7.99-999 ?-999 ?-999 ? ZN ZN A 118 mLEU.A 9 -4.42 7.83 57.88 -4.34 6.88 57.58 -2.74 9.51 58.47 -2.71 10.60 59.04 -3.68 8.42 58.98 -2.91 7.35 59.77 3 0 8.17-999 ?-999 ?-999 ? ZN ZN A 118 mLYS.A 10 -1.99 9.26 57.39 -2.17 8.40 56.92 -1.42 11.12 55.79 -0.78 12.15 55.52 -0.98 10.25 56.97 0.36 9.58 56.65 2 0 9.20-999 ?-999 ?-999 ? OXT ACY A 120 mLEU^A 11 -2.51 10.72 55.13 -3.00 9.98 55.59 -4.37 11.81 53.94 -5.19 11.23 54.64 -2.94 11.30 53.86 -2.89 10.27 52.74 3 0 8.27-999 ?-999 ?-999 ? OXT ACY A 120 mILE^A 12 -4.66 12.89 53.22 -3.88 13.30 52.74 -6.43 13.70 51.71 -5.66 14.28 50.97 -6.03 13.41 53.15 -6.21 14.70 53.98 3 0 -6.19-999 ?-999 ?-999 ? OXT ACY A 120s mGLY^A 13 -7.64 13.29 51.33 -8.17 12.82 52.03 -8.54 14.96 49.75 -9.14 15.59 50.61 -8.10 13.52 49.98-999.99-999.99-999.99 1 0 8.35-999 ?-999 ?-999 ? CH3 ACY A 120 mSER~A 14 -8.21 15.47 48.56 -7.68 14.85 47.98 -10.09 16.97 48.15 -10.58 18.06 48.31 -8.58 16.80 48.15 -8.03 17.12 46.76 2 0 9.01-999 ?-999 ?-999 ? CH3 ACY A 120 mASP~A 15 -10.83 15.90 47.96 -10.34 15.05 47.80 -12.72 16.15 49.47 -13.84 16.57 49.74 -12.27 16.03 48.02 -12.98 14.88 47.28 2 0 9.70-999 ?-999 ?-999 ? CH3 ACY A 120 mLYS~A 16 -11.84 15.78 50.41 -10.99 15.40 50.06 -11.74 17.33 52.30 -12.44 17.99 53.06 -12.18 15.96 51.84 -11.48 14.92 52.72 2 0 -6.26-999 ?-999 ?-999 ? CH3 ACY A 120s mVAL~A 17 -10.55 17.75 51.87 -10.04 17.07 51.34 -11.11 20.11 51.70 -11.49 21.00 52.46 -10.07 19.10 52.17 -8.71 19.40 51.52 3 0 5.16-999 ?-999 ?-999 ? CH3 ACY A 120 mGLN.A 18 -11.58 19.95 50.48 -11.20 19.16 49.98 -13.87 20.81 50.69 -14.46 19.75 50.85 -12.56 20.86 49.92 -12.81 20.56 48.45 2 0 8.48-999 ?-999 ?-999 ? CH3 ACY A 120 mGLY.A 19 -14.30 21.96 51.17 -13.71 22.74 50.98 -15.34 21.94 53.42 -16.32 21.99 54.15 -15.53 22.05 51.92-999.99-999.99-999.99 1 0 9.19-999 ?-999 ?-999 ? CH3 ACY A 120 mTHR.A 20 -14.09 21.80 53.88 -13.38 21.78 53.18 -13.90 23.08 55.88 -13.35 24.07 55.31 -13.83 21.70 55.31 -12.45 21.09 55.64 2 0 6.29-999 ?-999 ?-999 ? CH3 ACY A 120 mALA^A 21 -14.60 23.15 57.01 -15.00 22.27 57.29 -13.40 24.89 58.27 -12.50 24.12 58.66 -14.76 24.38 57.77 -15.72 24.16 58.96 2 0 8.64-999 ?-999 ?-999 ? CH3 ACY A 120 mVAL^A 22 -13.27 26.21 58.28 -14.07 26.70 57.93 -12.55 27.83 59.86 -13.47 28.65 59.63 -12.07 26.86 58.76 -11.38 27.66 57.63 3 0 9.69-999 ?-999 ?-999 ? CH3 ACY A 120 mTYR^A 23 -11.94 27.73 61.03 -11.21 27.04 61.04 -11.11 29.43 62.52 -9.96 29.10 62.23 -12.28 28.53 62.19 -12.55 27.57 63.36 3 0 12.31-999 ?-999 ?-999 ? CH3 ACY A 120 mGLY.A 24 -11.39 30.55 63.16 -12.36 30.72 63.34 -9.83 31.07 64.93 -10.30 30.10 65.50 -10.32 31.44 63.56-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? CH3 ACY A 120 mPRO.A 25 -8.91 31.86 65.49 -8.62 32.62 64.90 -9.48 31.56 67.89 -9.39 30.75 68.82 -8.38 31.65 66.84 -7.54 32.90 67.11 3 0 17.01-999 ?-999 ?-999 ? CH3 ACY A 120 mASP.A 26 -10.51 32.37 67.74 -10.48 32.93 66.91 -12.60 31.30 68.53 -13.55 31.18 69.29 -11.60 32.42 68.71 -12.31 33.78 68.67 2 0 18.87-999 ?-999 ?-999 ? CH3 ACY A 120 mGLY.A 27 -12.39 30.47 67.52 -11.59 30.65 66.95 -14.59 29.78 66.61 -15.54 29.02 66.59 -13.31 29.37 67.32-999.99-999.99-999.99 1 0 16.01-999 ?-999 ?-999 ? CH3 ACY A 120 mGLU.A 28 -14.63 30.96 66.01 -13.85 31.56 66.22 -15.41 30.80 63.71 -14.24 30.84 63.30 -15.74 31.32 65.13 -15.97 32.83 65.11 2 0 17.06-999 ?-999 ?-999 ? CH3 ACY A 120 mLYS^A 29 -16.43 30.33 62.98 -17.30 30.29 63.46 -16.05 31.14 60.68 -16.81 32.11 60.75 -16.25 29.91 61.58 -17.45 29.08 61.11 2 0 14.73-999 ?-999 ?-999 ? CH3 ACY A 120 mILE^A 30 -15.00 31.11 59.88 -14.44 30.29 59.97 -15.30 31.82 57.59 -15.88 32.63 56.89 -14.73 32.19 58.94 -13.24 32.30 58.68 3 0 13.36-999 ?-999 ?-999 ? ZN ZN A 119 mGLY^A 31 -15.09 30.55 57.22 -14.60 29.99 57.88 -15.09 28.65 55.74 -15.10 27.83 56.68 -15.56 30.08 55.93-999.99-999.99-999.99 1 0 10.46-999 ?-999 ?-999 ? ZN ZN A 119 mSER^A 32 -14.69 28.32 54.52 -14.75 29.04 53.83 -13.23 26.89 53.17 -13.08 27.84 52.39 -14.23 26.97 54.31 -15.42 26.05 54.06 2 0 9.72-999 ?-999 ?-999 ? ZN ZN A 119 mILE^A 33 -12.53 25.76 53.05 -12.76 25.05 53.72 -12.20 25.31 50.68 -12.91 24.35 50.55 -11.53 25.61 52.01 -10.52 24.52 52.33 3 0 9.02-999 ?-999 ?-999 ? ZN ZN A 119 mGLU^A 34 -11.99 26.16 49.69 -11.40 26.93 49.91 -11.78 25.03 47.48 -12.33 24.27 46.69 -12.61 25.94 48.38 -12.82 27.27 47.66 2 0 -6.29-999 ?-999 ?-999 ? ZN ZN A 119s mARG^A 35 -10.46 25.10 47.60 -10.14 25.75 48.29 -8.20 24.44 47.32 -7.94 25.34 48.11 -9.59 24.29 46.77 -9.59 24.80 45.31 2 0 8.58-999 ?-999 ?-999 ? ZN ZN A 119 mVAL^A 36 -7.31 23.56 46.91 -7.70 22.75 46.47 -5.28 24.01 45.69 -5.72 23.43 44.69 -5.88 23.78 47.09 -5.19 22.58 47.82 3 0 11.45-999 ?-999 ?-999 ? ZN ZN A 119 mMETA 37 -4.27 24.86 45.61 -3.99 25.27 46.48 -2.36 24.37 44.40 -1.55 24.59 45.31 -3.65 25.16 44.33 -3.41 26.69 44.15 2 0 11.31-999 ?-999 ?-999 ? O ACY B 120 mILE^A 38 -2.21 23.43 43.45 -2.93 23.45 42.76 -0.14 22.84 42.29 -0.58 23.11 41.16 -1.11 22.46 43.42 -1.63 21.04 43.09 3 0 10.01-999 ?-999 ?-999 ? O ACY B 120 mGLU^A 39 1.15 22.88 42.61 1.33 22.73 43.58 2.14 22.06 40.54 2.31 20.89 40.84 2.19 23.12 41.62 3.57 23.10 42.29 2 0 9.41-999 ?-999 ?-999 ? O ACY A 121 mLYS.A 40 1.90 22.46 39.30 1.80 23.45 39.19 3.04 20.58 38.03 2.91 19.41 37.67 1.80 21.48 38.21 1.51 22.16 36.90 2 0 -5.96-999 ?-999 ?-999 ? O ACY A 121s mVAL.A 41 4.22 21.13 38.29 4.20 22.08 38.58 5.61 19.39 39.34 5.56 18.17 39.19 5.43 20.33 38.16 6.69 21.19 38.01 3 0 8.37-999 ?-999 ?-999 ? O ACY A 121 mSER.A 42 5.82 19.95 40.53 5.72 20.95 40.55 5.03 18.37 42.34 5.27 17.45 43.10 6.18 19.13 41.68 6.90 19.95 42.73 2 0 11.52-999 ?-999 ?-999 ? O ACY A 121 mGLY.A 43 3.78 18.76 42.08 3.68 19.48 41.40 2.56 18.57 44.25 1.79 18.00 45.04 2.67 18.14 42.78-999.99-999.99-999.99 1 0 10.93-999 ?-999 ?-999 ? O ACY A 121 mARG.A 44 3.32 19.58 44.65 3.97 19.92 43.98 2.13 21.21 46.11 2.03 22.06 45.24 3.15 20.08 46.02 4.47 20.47 46.67 2 0 13.74-999 ?-999 ?-999 ? O ACY A 121 mVAL^A 45 1.34 21.19 47.18 1.48 20.40 47.78 1.06 23.58 47.67 1.90 23.70 48.57 0.37 22.26 47.43 -0.55 21.92 48.60 3 0 14.21-999 ?-999 ?-999 ? O ACY B 120 mSER^A 46 0.71 24.57 46.88 0.02 24.35 46.18 0.58 26.62 48.16 1.20 27.11 49.13 1.31 25.87 47.03 1.26 26.60 45.69 2 0 14.93-999 ?-999 ?-999 ? O ACY B 120 mTYR^A 47 -0.75 26.66 48.05 -1.12 26.27 47.21 -2.99 26.74 49.00 -3.40 26.23 47.96 -1.57 27.25 49.11 -1.56 28.80 49.04 3 0 13.88-999 ?-999 ?-999 ? ZN ZN A 119 mALA^A 48 -3.72 26.85 50.10 -3.21 27.21 50.88 -5.98 27.73 50.04 -5.61 28.78 50.54 -5.13 26.48 50.17 -5.44 25.77 51.50 2 0 11.38-999 ?-999 ?-999 ? ZN ZN A 119 mVAL^A 49 -7.11 27.63 49.36 -7.33 26.72 49.02 -9.04 28.85 50.17 -9.96 28.02 50.14 -7.92 28.81 49.14 -8.49 28.86 47.72 3 0 7.77-999 ?-999 ?-999 ? ZN ZN A 119 mLEU^A 50 -8.96 29.81 51.10 -8.12 30.35 51.10 -11.06 30.92 51.40 -10.74 32.08 51.06 -10.03 29.99 52.03 -9.53 30.58 53.36 3 0 7.86-999 ?-999 ?-999 ? ZN ZN A 119 mSER^A 51 -12.26 30.38 51.22 -12.30 29.40 51.44 -14.24 31.66 51.96 -14.52 30.91 52.91 -13.42 31.14 50.76 -14.31 30.23 49.90 2 0 5.23-999 ?-999 ?-999 ? ZN ZN A 119 mPHE^A 52 -14.62 32.94 51.91 -14.31 33.44 51.10 -16.29 34.67 52.44 -15.98 35.26 51.38 -15.43 33.54 52.97 -14.55 34.01 54.13 3 0 7.76-999 ?-999 ?-999 ? ZN ZN A 119 mGLY.A 53 -17.39 34.94 53.13 -17.47 34.46 54.00 -19.18 35.17 51.51 -18.67 34.30 50.79 -18.39 35.86 52.61-999.99-999.99-999.99 1 0 9.26-999 ?-999 ?-999 ? ZN ZN A 119 mGLY.A 54 -20.45 35.54 51.38 -20.79 36.18 52.07 -21.15 33.50 50.23 -21.04 32.83 51.24 -21.24 35.01 50.29-999.99-999.99-999.99 1 0 9.09-999 ?-999 ?-999 ? ZN ZN A 119 mPHE.A 55 -21.19 32.95 49.03 -21.19 33.58 48.26 -20.02 31.06 48.12 -19.46 31.85 47.35 -21.23 31.52 48.92 -22.54 31.12 48.26 3 0 7.60-999 ?-999 ?-999 ? ZN ZN A 119 mLEU.A 56 -19.59 29.82 48.33 -20.07 29.31 49.05 -18.87 29.49 46.07 -19.93 29.05 45.64 -18.50 29.29 47.51 -18.26 27.80 47.78 3 0 4.97-999 ?-999 ?-999 ? ZN ZN A 119 mGLY.A 57 -18.00 30.16 45.32 -17.22 30.55 45.82 -19.00 31.54 43.53 -18.96 31.99 42.38 -18.19 30.32 43.90-999.99-999.99-999.99 1 0 4.30-999 ?-999 ?-999 ? ZN ZN A 119 mILE.A 58 -19.73 32.08 44.49 -19.68 31.62 45.38 -20.47 34.31 45.33 -20.93 34.09 46.45 -20.54 33.27 44.22 -22.02 32.93 43.91 3 0 6.61-999 ?-999 ?-999 ? ZN ZN A 119 mGLY.A 59 -19.87 35.44 45.00 -19.43 35.45 44.10 -18.95 36.33 47.08 -19.00 37.08 48.06 -19.86 36.56 45.91-999.99-999.99-999.99 1 0 7.60-999 ?-999 ?-999 ? ZN ZN A 119 mASP.A 60 -18.10 35.30 47.01 -18.17 34.72 46.20 -15.87 35.92 47.88 -15.66 36.52 46.82 -17.15 35.11 48.10 -16.84 33.62 48.35 2 0 -5.32-999 ?-999 ?-999 ? ZN ZN A 119s mASP^A 61 -15.07 35.99 48.93 -15.47 35.64 49.77 -12.80 35.38 49.12 -13.25 34.32 49.56 -13.73 36.53 48.87 -13.54 37.53 49.98 2 0 6.19-999 ?-999 ?-999 ? ZN ZN A 119 mHIS^A 62 -11.52 35.62 48.94 -11.29 36.58 48.73 -9.35 34.99 49.82 -8.82 36.06 49.64 -10.53 34.57 49.03 -10.06 34.17 47.62 3 0 -6.09-999 ?-999 ?-999 ? ZN ZN A 119s mTYR^A 63 -8.93 34.11 50.71 -9.50 33.29 50.79 -6.84 33.10 51.31 -7.27 31.98 51.57 -7.74 34.35 51.47 -8.10 34.63 52.94 3 0 9.37-999 ?-999 ?-999 ? ZN ZN A 119 mPRO^A 64 -5.59 33.29 50.84 -5.32 34.24 50.69 -3.94 31.73 51.83 -3.36 32.56 52.50 -4.73 32.13 50.58 -3.79 32.63 49.47 3 0 10.88-999 ?-999 ?-999 ? ZN ZN A 119 mLEU^A 65 -3.89 30.44 52.12 -4.34 29.83 51.46 -2.13 28.99 52.98 -2.37 28.06 52.24 -3.22 30.00 53.33 -4.23 29.30 54.22 3 0 13.63-999 ?-999 ?-999 ? ZN ZN A 119 mPRO~A 66 -0.93 29.17 53.55 -0.81 30.00 54.08 -0.43 26.86 53.94 -1.14 26.89 54.96 0.09 28.14 53.34 1.27 28.66 54.16 3 0 14.48-999 ?-999 ?-999 ? CH3 ACY A 120 mTRP~A 67 -0.07 25.73 53.34 0.54 25.86 52.56 -0.32 24.23 55.29 -1.20 23.76 56.00 -0.55 24.44 53.79 0.12 23.30 52.99 3 0 11.48-999 ?-999 ?-999 ? CH3 ACY A 120 mPRO~A 68 0.89 24.54 55.76 1.53 24.92 55.10 0.31 25.11 58.15 0.25 24.76 59.33 1.18 24.30 57.18 2.64 24.74 57.29 3 0 12.03-999 ?-999 ?-999 ? OXT ACY A 120 mALA~A 69 -0.35 26.17 57.68 -0.20 26.34 56.70 -2.56 26.35 58.83 -3.34 26.88 59.62 -1.21 27.00 58.54 -1.45 28.33 57.91 2 0 12.36-999 ?-999 ?-999 ? CH3 ACY A 120 mLEU~A 70 -2.85 25.24 58.16 -2.13 24.91 57.55 -4.09 23.51 59.44 -3.84 22.35 59.15 -4.14 24.58 58.34 -4.58 23.90 57.04 3 0 8.64-999 ?-999 ?-999 ? CH3 ACY A 120 mLYS^A 71 -4.35 23.89 60.69 -4.54 24.86 60.81 -5.76 22.35 61.96 -6.71 23.09 62.24 -4.35 22.91 61.78 -3.85 23.52 63.09 2 0 8.17-999 ?-999 ?-999 ? OXT ACY A 120 mTYR^A 72 -5.91 21.05 61.78 -5.08 20.56 61.53 -7.58 20.30 63.43 -6.90 19.60 64.18 -7.22 20.43 61.94 -7.32 19.08 61.21 3 0 -5.49-999 ?-999 ?-999 ? OXT ACY A 120s mASN^A 73 -8.62 20.99 63.85 -9.05 21.56 63.14 -10.23 19.92 65.38 -11.35 20.17 64.92 -9.10 20.94 65.22 -9.59 22.33 65.64 2 0 8.39-999 ?-999 ?-999 ? OXT ACY A 120 mVAL.A 74 -9.93 18.80 66.02 -8.98 18.74 66.35 -12.16 18.27 66.93 -13.28 17.98 66.51 -10.91 17.74 66.24 -10.33 16.55 67.06 3 0 7.77-999 ?-999 ?-999 ? ZN ZN A 118 mGLU.A 75 -11.96 19.05 67.99 -11.00 19.22 68.21 -14.02 20.42 67.89 -15.25 20.31 68.00 -13.06 19.60 68.76 -12.55 20.47 69.93 2 0 11.35-999 ?-999 ?-999 ? ZN ZN A 118 mLEU.A 76 -13.48 21.26 67.02 -12.48 21.27 67.00 -14.79 21.37 64.91 -15.76 21.79 64.28 -14.33 22.09 66.18 -13.60 23.38 65.80 3 0 10.99-999 ?-999 ?-999 ? O ACY A 120 mGLY.A 77 -14.10 20.31 64.54 -13.35 20.07 65.17 -14.06 20.38 62.09 -14.91 20.60 61.22 -14.40 19.56 63.33-999.99-999.99-999.99 1 0 7.71-999 ?-999 ?-999 ? O ACY A 120 mGLY^A 78 -12.82 20.85 62.01 -12.22 20.58 62.77 -11.03 22.25 61.17 -10.43 22.01 62.22 -12.40 21.69 60.91-999.99-999.99-999.99 1 0 6.33-999 ?-999 ?-999 ? CH3 ACY A 120 mTYR^A 79 -10.53 23.01 60.22 -11.12 23.12 59.42 -9.38 24.85 61.22 -10.41 25.53 61.21 -9.23 23.63 60.35 -8.73 24.10 58.99 3 0 -6.73-999 ?-999 ?-999 ? CH3 ACY A 120s mGLN^A 80 -8.30 25.18 61.92 -7.54 24.53 61.84 -6.99 27.06 62.34 -5.94 26.43 62.31 -8.26 26.38 62.72 -8.27 26.02 64.22 2 0 10.36-999 ?-999 ?-999 ? CH3 ACY A 120 mVAL.A 81 -7.09 28.36 62.05 -7.98 28.78 62.23 -5.72 30.34 62.31 -6.63 30.83 62.97 -5.97 29.08 61.50 -6.22 29.45 60.01 3 0 12.61-999 ?-999 ?-999 ? CH3 ACY A 120 mMETA 82 -4.50 30.85 62.27 -3.83 30.29 61.78 -4.34 33.25 61.89 -3.39 33.59 61.16 -4.17 32.12 62.91 -2.76 32.11 63.48 2 0 16.33-999 ?-999 ?-999 ? CH3 ACY A 120 mVAL.A 83 -5.54 33.80 61.82 -6.20 33.41 62.46 -6.72 35.81 61.71 -7.59 35.35 62.44 -5.85 34.88 60.90 -6.63 34.39 59.67 3 0 17.87-999 ?-999 ?-999 ? ZN ZN A 119 mTHR~A 84 -6.46 37.11 61.62 -5.66 37.35 61.07 -8.33 38.69 61.33 -8.24 38.54 60.10 -7.32 38.08 62.29 -6.49 39.23 62.87 2 0 19.33-999 ?-999 ?-999 ? ZN ZN A 119 mVAL~A 85 -9.28 39.41 61.91 -9.22 39.43 62.91 -9.67 41.13 60.24 -10.04 41.25 59.06 -10.31 40.10 61.16 -11.29 40.79 62.13 3 0 18.32-999 ?-999 ?-999 ? ZN ZN A 119 mASP~A 86 -8.69 41.87 60.77 -8.48 41.66 61.72 -7.35 42.24 58.77 -7.30 42.84 57.68 -8.02 42.89 59.98 -6.95 43.63 60.82 2 0 19.52-999 ?-999 ?-999 ? ZN ZN A 119 mGLN~A 87 -6.81 41.03 58.94 -6.94 40.63 59.86 -7.06 39.96 56.76 -6.82 40.19 55.58 -6.09 40.36 57.85 -5.30 39.15 58.36 2 0 17.34-999 ?-999 ?-999 ? ZN ZN A 119 mLEU~A 88 -8.16 39.34 57.18 -8.19 39.13 58.16 -9.73 40.23 55.51 -10.05 40.11 54.32 -9.22 39.02 56.26 -10.40 38.33 56.93 3 0 14.12-999 ?-999 ?-999 ? ZN ZN A 119 mGLU~A 89 -9.82 41.37 56.19 -9.49 41.32 57.13 -9.48 43.03 54.43 -9.94 43.66 53.49 -10.35 42.59 55.58 -10.39 43.73 56.58 2 0 15.58-999 ?-999 ?-999 ? ZN ZN A 119 mARG~A 90 -8.19 42.72 54.56 -7.98 42.20 55.39 -6.80 41.92 52.70 -5.67 41.83 52.23 -7.19 43.11 53.60 -5.96 43.66 54.32 2 0 15.96-999 ?-999 ?-999 ? ZN ZN A 119 mALA.A 91 -7.74 41.01 52.46 -8.59 41.13 52.98 -7.19 40.50 50.08 -7.75 41.53 49.68 -7.50 39.92 51.50 -8.68 39.00 51.45 2 0 12.50-999 ?-999 ?-999 ? ZN ZN A 119 mPRO.A 92 -6.30 39.84 49.33 -5.97 38.97 49.71 -7.03 40.39 47.06 -7.83 39.47 47.10 -5.87 40.40 48.04 -4.76 39.45 47.58 3 0 12.69-999 ?-999 ?-999 ? ZN ZN A 119 mLYS.A 93 -7.14 41.41 46.22 -6.42 42.11 46.30 -7.93 40.62 44.04 -8.84 40.12 43.37 -8.24 41.47 45.26 -8.55 42.91 44.85 2 0 11.88-999 ?-999 ?-999 ? ZN ZN A 119 mTYR.A 94 -6.64 40.41 43.78 -6.02 40.97 44.33 -5.39 38.36 43.44 -4.97 38.52 44.58 -6.21 39.45 42.76 -5.36 40.13 41.67 3 0 11.88-999 ?-999 ?-999 ? ZN ZN A 119 mGLY.A 95 -5.15 37.26 42.72 -5.53 37.26 41.80 -2.99 36.53 43.75 -2.44 37.56 43.31 -4.39 36.14 43.27-999.99-999.99-999.99 1 0 11.34-999 ?-999 ?-999 ? ZN ZN A 119 mPRO.A 96 -2.41 35.72 44.66 -2.96 34.92 44.91 0.02 36.17 44.15 0.98 36.91 44.40 -1.08 35.99 45.21 -0.81 34.77 46.10 3 0 14.11-999 ?-999 ?-999 ? ZN ZN A 119 mGLY.A 97 -0.13 35.54 42.99 -0.99 35.04 42.89 0.86 36.87 41.12 1.27 36.88 39.96 0.89 35.61 41.95-999.99-999.99-999.99 1 0 16.19-999 ?-999 ?-999 ? CH3 ACY A 121 mSER.A 98 0.37 37.95 41.72 0.16 37.83 42.69 0.88 40.38 41.68 0.84 40.52 42.90 0.17 39.20 41.01 -1.32 39.48 40.88 2 0 17.18-999 ?-999 ?-999 ? ZN ZN A 119 mGLU.A 99 1.50 41.23 40.88 1.39 41.02 39.90 1.51 43.33 42.27 2.11 44.09 43.03 2.28 42.36 41.38 2.90 43.15 40.21 2 0 20.44-999 ?-999 ?-999 ? ZN ZN A 119 mTRP.A 100 0.18 43.32 42.16 -0.19 42.61 41.58 -0.93 43.90 44.31 -0.52 44.56 45.26 -0.62 44.32 42.87 -1.92 44.60 42.12 3 0 19.13-999 ?-999 ?-999 ? ZN ZN A 119 mPRO.B 3 -14.16 36.16 39.46 -15.09 36.31 39.13 -12.59 34.53 40.49 -11.85 34.31 41.47 -12.80 35.94 39.96 -12.66 36.99 41.09 3 0 7.48-999 ?-999 ?-999 ? ZN ZN A 119 mGLU.B 4 -13.25 33.57 39.86 -13.88 33.89 39.15 -12.04 31.59 39.18 -12.37 31.32 38.02 -13.05 32.18 40.20 -14.41 31.46 40.20 2 0 -5.64-999 ?-999 ?-999 ? ZN ZN A 119s mTHR.B 5 -10.78 31.45 39.60 -10.59 31.79 40.52 -9.30 29.57 39.41 -9.08 29.54 40.62 -9.78 30.84 38.74 -8.55 31.73 38.54 2 0 8.29-999 ?-999 ?-999 ? ZN ZN A 119 mASN.B 6 -9.14 28.50 38.64 -9.33 28.62 37.67 -7.51 26.72 38.55 -7.14 25.55 38.73 -8.72 27.27 39.26 -9.87 26.28 39.29 2 0 9.21-999 ?-999 ?-999 ? OXT ACY B 120 mGLU.B 7 -6.88 27.58 37.75 -7.28 28.49 37.72 -4.86 28.36 36.55 -5.38 29.38 36.08 -5.71 27.18 36.98 -6.11 26.42 35.73 2 0 -6.55-999 ?-999 ?-999 ? ZN ZN B 119s mTHR.B 8 -3.56 28.27 36.72 -3.24 27.43 37.17 -1.68 28.64 35.42 -1.81 27.44 35.19 -2.71 29.36 36.26 -2.02 30.12 37.41 2 0 7.93-999 ?-999 ?-999 ? ZN ZN B 119 mLEU.B 9 -0.66 29.35 34.98 -0.69 30.33 35.20 1.11 27.66 35.07 1.40 26.55 34.58 0.40 28.72 34.23 1.41 29.77 33.73 3 0 6.24-999 ?-999 ?-999 ? CH3 ACY A 121 mLYS.B 10 1.36 27.96 36.33 0.98 28.83 36.65 1.32 26.16 38.11 1.81 25.14 38.55 2.14 27.03 37.15 3.23 27.79 37.92 2 0 6.98-999 ?-999 ?-999 ? CH3 ACY A 121 mLEU^B 11 0.08 26.56 38.42 -0.22 27.36 37.91 -2.04 25.38 38.84 -2.61 26.03 37.96 -0.75 25.87 39.42 -1.11 26.82 40.56 3 0 7.91-999 ?-999 ?-999 ? O ACY A 121 mILE^B 12 -2.50 24.23 39.34 -1.87 23.78 39.98 -4.56 23.47 40.33 -3.99 23.06 41.32 -3.80 23.66 39.02 -3.64 22.32 38.28 3 0 -5.86-999 ?-999 ?-999 ? O ACY B 120s mGLY^B 13 -5.85 23.79 40.32 -6.19 24.14 39.45 -7.16 22.21 41.67 -7.51 21.57 40.67 -6.67 23.63 41.51-999.99-999.99-999.99 1 0 8.33-999 ?-999 ?-999 ? CH3 ACY B 120 mSER~B 14 -7.18 21.71 42.91 -6.89 22.35 43.62 -9.00 20.13 42.66 -9.35 19.03 42.27 -7.60 20.35 43.19 -7.58 20.05 44.71 2 0 9.03-999 ?-999 ?-999 ? CH3 ACY B 120 mASP~B 15 -9.80 21.18 42.60 -9.38 22.04 42.91 -11.25 20.99 40.59 -12.30 20.66 40.04 -11.17 21.06 42.11 -12.05 22.20 42.61 2 0 9.70-999 ?-999 ?-999 ? CH3 ACY B 120 mLYS~B 16 -10.16 21.32 39.91 -9.40 21.70 40.45 -9.52 19.74 38.13 -10.02 19.04 37.25 -10.13 21.11 38.47 -9.37 22.23 37.75 2 0 -6.42-999 ?-999 ?-999 ? CH3 ACY B 120s mVAL~B 17 -8.45 19.37 38.83 -8.09 20.09 39.43 -8.90 16.94 38.93 -8.91 15.95 38.21 -7.84 18.04 38.74 -6.73 17.85 39.80 3 0 5.06-999 ?-999 ?-999 ? CH3 ACY B 120 mGLN~B 18 -9.78 17.14 39.88 -9.62 17.98 40.41 -11.85 16.24 38.98 -12.25 17.32 38.54 -10.87 16.21 40.14 -11.58 16.56 41.47 2 0 8.45-999 ?-999 ?-999 ? CH3 ACY B 120 mGLY.B 19 -12.18 15.08 38.44 -11.77 14.28 38.89 -12.37 15.11 35.92 -13.02 14.93 34.88 -13.06 15.01 37.28-999.99-999.99-999.99 1 0 9.20-999 ?-999 ?-999 ? CH3 ACY B 120 mTHR.B 20 -11.07 15.41 35.92 -10.70 15.63 36.82 -10.15 14.00 34.07 -9.82 13.00 34.76 -10.29 15.42 34.68 -8.92 16.09 34.89 2 0 6.25-999 ?-999 ?-999 ? CH3 ACY B 120 mALA^B 21 -10.42 13.92 32.76 -10.65 14.79 32.33 -8.94 12.14 32.01 -7.99 12.93 31.96 -10.37 12.66 32.04 -10.93 12.80 30.64 2 0 8.65-999 ?-999 ?-999 ? CH3 ACY B 120 mVAL^B 22 -8.81 10.82 32.07 -9.67 10.33 32.19 -7.54 9.23 30.74 -8.42 8.35 30.63 -7.51 10.17 31.95 -7.18 9.34 33.20 3 0 9.72-999 ?-999 ?-999 ? CH3 ACY B 120 mTYR^B 23 -6.55 9.40 29.86 -5.90 10.11 30.12 -5.16 7.80 28.67 -4.18 8.19 29.31 -6.43 8.65 28.63 -6.36 9.64 27.44 3 0 12.21-999 ?-999 ?-999 ? CH3 ACY B 120 mGLY.B 24 -5.19 6.64 28.00 -6.06 6.44 27.56 -3.13 6.09 26.75 -3.39 7.05 25.99 -4.03 5.76 27.94-999.99-999.99-999.99 1 0 15.12-999 ?-999 ?-999 ? CH3 ACY B 120 mPRO.B 25 -2.07 5.30 26.56 -2.00 4.51 27.17 -1.75 5.75 24.10 -1.28 6.56 23.29 -1.11 5.61 25.49 -0.14 4.43 25.54 3 0 16.95-999 ?-999 ?-999 ? CH3 ACY B 120 mASP.B 26 -2.84 5.01 23.84 -3.13 4.45 24.62 -4.59 6.12 22.39 -5.29 6.17 21.37 -3.52 5.03 22.54 -4.19 3.69 22.28 2 0 18.72-999 ?-999 ?-999 ? CH3 ACY B 120 mGLY.B 27 -4.75 6.97 23.40 -4.19 6.80 24.21 -7.13 7.71 23.58 -8.04 8.45 23.27 -5.69 8.07 23.28-999.99-999.99-999.99 1 0 15.88-999 ?-999 ?-999 ? CH3 ACY B 120 mGLU.B 28 -7.33 6.55 24.19 -6.51 6.01 24.36 -8.89 6.44 26.06 -7.98 6.27 26.87 -8.68 6.15 24.58 -8.89 4.67 24.29 2 0 16.80-999 ?-999 ?-999 ? CH3 ACY B 120 mLYS^B 29 -10.09 6.87 26.41 -10.75 6.92 25.65 -10.49 6.00 28.69 -11.20 5.04 28.38 -10.40 7.25 27.78 -11.69 8.08 27.86 2 0 14.68-999 ?-999 ?-999 ? CH3 ACY B 120 mILE^B 30 -9.72 6.03 29.79 -9.14 6.84 29.84 -10.70 5.30 31.92 -11.47 4.47 32.40 -9.74 4.94 30.80 -8.41 4.82 31.53 3 0 13.41-999 ?-999 ?-999 ? ZN ZN B 118 mGLY^B 31 -10.65 6.54 32.37 -10.05 7.16 31.86 -11.24 8.40 33.77 -11.05 9.18 32.81 -11.44 6.93 33.52-999.99-999.99-999.99 1 0 10.38-999 ?-999 ?-999 ? ZN ZN B 118 mSER^B 32 -11.26 8.78 35.04 -11.44 8.05 35.69 -10.39 10.25 36.81 -10.42 9.25 37.55 -11.02 10.19 35.41 -12.34 10.95 35.40 2 0 9.73-999 ?-999 ?-999 ? ZN ZN B 118 mILE^B 33 -9.82 11.39 37.17 -9.82 12.11 36.48 -10.34 11.81 39.55 -11.08 12.81 39.47 -9.25 11.52 38.51 -8.17 12.63 38.56 3 0 9.02-999 ?-999 ?-999 ? ZN ZN B 118 mGLU.B 34 -10.42 10.96 40.56 -9.72 10.24 40.58 -11.10 12.07 42.66 -11.95 12.81 43.19 -11.48 11.11 41.54 -11.87 9.76 42.11 2 0 -6.30-999 ?-999 ?-999 ? ZN ZN B 118s mARG.B 35 -9.83 12.03 43.03 -9.28 11.35 42.55 -7.82 12.71 44.04 -7.33 11.74 43.46 -9.30 12.91 44.06 -9.76 12.43 45.48 2 0 8.62-999 ?-999 ?-999 ? ZN ZN B 118 mVAL.B 36 -7.13 13.60 44.72 -7.66 14.38 45.05 -5.51 13.26 46.49 -6.25 13.83 47.27 -5.71 13.44 44.97 -4.98 14.66 44.47 3 0 11.41-999 ?-999 ?-999 ? ZN ZN B 118 mMETB 37 -4.55 12.44 46.89 -4.03 12.00 46.15 -3.03 13.00 48.59 -1.99 12.81 47.96 -4.27 12.21 48.29 -3.98 10.72 48.55 2 0 11.41-999 ?-999 ?-999 ? OXT ACY A 120 mILE.B 38 -3.14 13.89 49.57 -4.03 13.87 50.04 -1.50 14.35 51.27 -2.26 13.99 52.17 -2.08 14.80 49.94 -2.68 16.22 50.12 3 0 10.25-999 ?-999 ?-999 ? OXT ACY A 120 mGLU.B 39 -0.16 14.36 51.39 0.33 14.57 50.54 0.15 15.18 53.65 0.37 16.38 53.41 0.52 14.10 52.66 2.04 14.07 52.48 2 0 10.28-999 ?-999 ?-999 ? OXT ACY A 120 mLYS.B 40 -0.42 14.77 54.78 -0.48 13.78 54.89 0.16 16.67 56.28 -0.09 17.83 56.50 -0.91 15.74 55.76 -1.59 15.06 56.91 2 0 7.34-999 ?-999 ?-999 ? OXT ACY A 120 mVAL.B 41 1.37 16.15 56.47 1.46 15.19 56.21 3.21 17.76 55.96 3.68 18.84 56.24 2.44 16.96 57.00 3.40 16.10 57.83 3 0 10.30-999 ?-999 ?-999 ? OXT ACY A 120 mSER.B 42 3.37 17.26 54.74 2.90 16.39 54.56 3.41 18.86 52.81 3.95 19.82 52.26 4.20 18.00 53.79 5.14 17.08 53.04 2 0 12.89-999 ?-999 ?-999 ? OXT ACY A 120 mGLY.B 43 2.14 18.56 52.59 1.75 17.86 53.20 1.73 18.67 50.12 1.24 19.19 49.14 1.41 19.22 51.53-999.99-999.99-999.99 1 0 11.77-999 ?-999 ?-999 ? OXT ACY A 120 mARG.B 44 2.56 17.64 50.02 2.95 17.33 50.89 1.82 15.98 48.35 1.42 15.16 49.20 2.85 17.04 48.72 4.23 16.37 48.74 2 0 14.34-999 ?-999 ?-999 ? OXT ACY A 120 mVAL^B 45 1.39 15.97 47.10 1.78 16.70 46.53 1.12 13.63 46.54 2.15 13.47 45.92 0.45 15.00 46.59 -0.01 15.33 45.16 3 0 14.13-999 ?-999 ?-999 ? CH3 ACY B 120 mSER^B 46 0.55 12.66 47.23 -0.32 12.89 47.66 0.86 10.57 46.04 1.75 9.97 45.41 1.20 11.37 47.30 0.75 10.66 48.58 2 0 15.05-999 ?-999 ?-999 ? OXT ACY A 120 mTYR^B 47 -0.41 10.56 45.66 -1.04 11.00 46.29 -2.18 10.49 44.08 -2.86 11.03 44.95 -0.81 9.94 44.40 -0.87 8.40 44.51 3 0 13.82-999 ?-999 ?-999 ? ZN ZN B 118 mALA^B 48 -2.58 10.38 42.83 -1.89 10.02 42.20 -4.73 9.49 42.23 -4.19 8.48 41.82 -3.92 10.75 42.43 -3.88 11.55 41.15 2 0 11.28-999 ?-999 ?-999 ? ZN ZN B 118 mVAL^B 49 -6.02 9.51 42.55 -6.38 10.38 42.89 -7.50 8.26 41.03 -8.34 9.12 40.74 -6.80 8.29 42.39 -7.80 8.05 43.56 3 0 7.68-999 ?-999 ?-999 ? ZN ZN B 118 mLEU^B 50 -7.09 7.33 40.17 -6.27 6.82 40.46 -8.98 6.16 39.15 -8.80 5.01 39.57 -7.79 7.08 38.91 -6.85 6.47 37.85 3 0 7.81-999 ?-999 ?-999 ? ZN ZN B 118 mSER^B 51 -10.19 6.66 38.92 -10.19 7.63 38.67 -11.75 5.29 37.66 -11.85 6.05 36.71 -11.41 5.84 39.04 -12.60 6.70 39.56 2 0 5.14-999 ?-999 ?-999 ? ZN ZN B 118 mPHE^B 52 -11.93 3.98 37.53 -11.85 3.44 38.36 -13.19 2.29 36.35 -13.27 1.70 37.42 -12.23 3.45 36.21 -10.95 3.05 35.47 3 0 7.83-999 ?-999 ?-999 ? ZN ZN B 118 mGLY.B 53 -13.93 1.99 35.29 -13.66 2.45 34.44 -16.21 1.57 36.23 -16.06 2.54 36.99 -15.05 1.05 35.38-999.99-999.99-999.99 1 0 9.42-999 ?-999 ?-999 ? ZN ZN B 118 mGLY.B 54 -17.37 0.93 36.11 -17.35 0.16 35.48 -18.90 2.84 36.80 -19.01 3.44 35.72 -18.56 1.34 36.85-999.99-999.99-999.99 1 0 9.20-999 ?-999 ?-999 ? ZN ZN B 118 mPHE.B 55 -19.06 3.43 37.97 -18.97 2.82 38.76 -18.42 5.52 39.09 -17.97 4.87 40.04 -19.35 4.86 38.08 -20.78 5.09 38.54 3 0 7.72-999 ?-999 ?-999 ? ZN ZN B 118 mLEU.B 56 -18.16 6.80 38.90 -18.53 7.18 38.05 -17.85 7.32 41.32 -18.91 7.80 41.73 -17.39 7.57 39.88 -17.44 9.05 39.55 3 0 5.37-999 ?-999 ?-999 ? ZN ZN B 118 mGLY.B 57 -17.06 6.56 42.07 -16.27 6.17 41.58 -18.15 5.09 43.76 -18.08 4.52 44.84 -17.31 6.32 43.48-999.99-999.99-999.99 1 0 -3.44-999 ?-999 ?-999 ? ZN ZN B 118s mILE.B 58 -18.95 4.69 42.77 -18.81 5.18 41.91 -19.69 2.51 41.89 -19.94 2.71 40.68 -19.92 3.61 42.94 -21.38 4.14 42.85 3 0 6.36-999 ?-999 ?-999 ? ZN ZN B 118 mGLY.B 59 -19.19 1.36 42.36 -19.07 1.34 43.35 -17.52 0.41 40.78 -17.08 -0.49 40.07 -18.86 0.25 41.49-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? ZN ZN B 118 mASP.B 60 -16.86 1.55 40.98 -17.29 2.17 41.63 -14.43 1.08 40.90 -14.52 0.58 42.02 -15.62 1.81 40.27 -15.33 3.33 40.18 2 0 -5.31-999 ?-999 ?-999 ? ZN ZN B 118s mASP^B 61 -13.35 0.97 40.12 -13.49 1.28 39.18 -11.12 1.61 40.71 -11.37 2.66 40.12 -12.08 0.46 40.62 -11.52 -0.56 39.66 2 0 6.23-999 ?-999 ?-999 ? ZN ZN B 118 mHIS^B 62 -10.02 1.41 41.42 -9.90 0.48 41.76 -7.70 2.12 41.30 -7.26 1.02 41.56 -9.09 2.49 41.67 -9.08 2.89 43.12 3 0 -6.08-999 ?-999 ?-999 ? ZN ZN B 118s mTYR^B 63 -7.02 3.08 40.71 -7.53 3.92 40.52 -4.85 4.16 40.81 -5.18 5.28 40.40 -5.63 2.92 40.38 -5.47 2.72 38.88 3 0 9.29-999 ?-999 ?-999 ? ZN ZN B 118 mPRO^B 64 -3.81 3.96 41.63 -3.63 3.00 41.85 -1.95 5.55 41.15 -1.07 4.76 40.77 -3.01 5.08 42.14 -2.33 4.49 43.39 3 0 11.02-999 ?-999 ?-999 ? ZN ZN B 118 mLEU^B 65 -2.01 6.81 40.75 -2.76 7.33 41.14 -0.17 8.39 40.53 -0.69 9.38 40.98 -1.03 7.35 39.82 -1.75 8.03 38.66 3 0 13.53-999 ?-999 ?-999 ? ZN ZN B 118 mPRO~B 66 1.14 8.15 40.64 1.44 7.24 40.35 1.87 10.44 40.34 1.49 10.38 39.16 2.05 9.19 41.15 3.44 8.62 40.87 3 0 14.24-999 ?-999 ?-999 ? CH3 ACY B 120 mTRP~B 67 2.15 11.58 40.95 2.59 11.49 41.85 2.59 13.07 39.00 2.00 13.57 38.04 1.85 12.84 40.33 2.08 14.00 41.32 3 0 11.35-999 ?-999 ?-999 ? CH3 ACY B 120 mPRO~B 68 3.91 12.78 38.96 4.29 12.44 39.82 4.18 12.05 36.58 4.48 12.31 35.40 4.68 12.94 37.72 6.09 12.48 38.12 3 0 11.17-999 ?-999 ?-999 ? O ACY A 121 mALA~B 69 3.45 10.99 36.91 3.36 10.87 37.90 1.73 10.79 35.11 1.30 10.27 34.08 2.84 10.11 35.92 2.27 8.90 36.60 2 0 12.17-999 ?-999 ?-999 ? O ACY A 121 mLEU~B 70 1.23 11.93 35.60 1.67 12.26 36.43 0.67 13.63 33.95 1.21 14.65 34.37 0.13 12.60 34.92 -0.79 13.29 35.94 3 0 8.73-999 ?-999 ?-999 ? CH3 ACY B 120 mLYS^B 71 0.52 13.38 32.65 0.13 12.48 32.44 -0.32 14.94 30.99 -1.06 14.24 30.32 0.91 14.36 31.66 1.81 13.73 30.60 2 0 7.30-999 ?-999 ?-999 ? O ACY A 121 mTYR^B 72 -0.54 16.24 31.17 0.12 16.73 31.74 -1.51 16.87 28.98 -0.45 17.24 28.45 -1.68 16.85 30.53 -2.00 18.24 31.13 3 0 5.08-999 ?-999 ?-999 ? O ACY A 121s mASN^B 73 -2.54 16.41 28.28 -3.31 16.10 28.85 -3.62 17.29 26.30 -4.82 17.00 26.39 -2.55 16.35 26.83 -2.85 14.93 26.35 2 0 7.79-999 ?-999 ?-999 ? OXT ACY A 121 mVAL.B 74 -3.18 18.44 25.77 -2.19 18.53 25.73 -5.05 18.90 24.22 -6.25 19.16 24.25 -4.11 19.46 25.29 -3.34 20.68 24.73 3 0 7.24-999 ?-999 ?-999 ? OXT ACY A 121 mGLU.B 75 -4.49 18.14 23.27 -3.51 18.01 23.37 -6.43 16.71 22.72 -7.59 16.88 22.33 -5.29 17.58 22.19 -4.40 16.74 21.25 2 0 11.03-999 ?-999 ?-999 ? OXT ACY A 121 mLEU.B 76 -6.10 15.77 23.60 -5.13 15.74 23.84 -8.01 15.54 25.18 -9.12 15.07 25.44 -7.11 14.86 24.15 -6.47 13.63 24.78 3 0 11.02-999 ?-999 ?-999 ? OXT ACY B 120 mGLY.B 77 -7.52 16.62 25.77 -6.62 16.92 25.43 -8.27 16.56 28.17 -9.31 16.51 28.83 -8.24 17.31 26.84-999.99-999.99-999.99 1 0 7.77-999 ?-999 ?-999 ? OXT ACY B 120 mGLY^B 78 -7.15 15.97 28.58 -6.38 16.04 27.95 -5.68 14.83 30.14 -4.75 15.14 29.40 -7.09 15.30 29.87-999.99-999.99-999.99 1 0 6.35-999 ?-999 ?-999 ? CH3 ACY B 120 mTYR^B 79 -5.50 14.09 31.22 -6.31 13.98 31.80 -3.99 12.28 30.57 -4.90 11.49 30.30 -4.21 13.49 31.48 -4.13 13.08 32.94 3 0 -6.66-999 ?-999 ?-999 ? CH3 ACY B 120s mGLN^B 80 -2.76 12.12 30.13 -2.12 12.85 30.33 -1.39 10.22 30.20 -0.42 10.86 30.64 -2.44 10.91 29.39 -1.94 11.23 28.00 2 0 10.27-999 ?-999 ?-999 ? CH3 ACY B 120 mVAL.B 81 -1.63 8.92 30.46 -2.43 8.53 30.00 -0.33 6.87 30.66 -0.96 6.37 29.72 -0.79 8.15 31.35 -1.49 7.81 32.70 3 0 12.48-999 ?-999 ?-999 ? CH3 ACY B 120 mMETB 82 0.81 6.36 31.11 1.26 6.91 31.82 0.92 3.93 31.47 1.69 3.46 32.30 1.34 5.10 30.59 2.87 5.15 30.47 2 0 16.21-999 ?-999 ?-999 ? CH3 ACY B 120 mVAL.B 83 -0.32 3.49 31.30 -0.91 4.08 30.75 -1.39 1.37 30.81 -2.12 1.84 29.94 -0.76 2.25 31.88 -1.76 2.41 33.04 3 0 17.88-999 ?-999 ?-999 ? CH3 ACY B 120 mTHR~B 84 -1.12 0.08 30.91 -0.45 -0.15 31.62 -2.97 -1.50 30.73 -3.19 -1.34 31.94 -1.74 -0.91 30.07 -0.76 -2.06 29.84 2 0 19.31-999 ?-999 ?-999 ? ZN ZN B 118 mVAL~B 85 -3.77 -2.19 29.93 -3.49 -2.18 28.97 -4.55 -3.94 31.43 -5.21 -4.12 32.46 -4.95 -2.88 30.42 -5.74 -3.56 29.27 3 0 18.04-999 ?-999 ?-999 ? ZN ZN B 118 mASP~B 86 -3.45 -4.65 31.18 -2.94 -4.42 30.35 -2.76 -5.09 33.54 -3.08 -5.68 34.59 -3.11 -5.69 32.14 -2.05 -6.64 31.60 2 0 19.37-999 ?-999 ?-999 ? ZN ZN B 118 mGLN~B 87 -2.15 -3.91 33.54 -1.92 -3.56 32.63 -3.13 -2.80 35.51 -3.26 -3.00 36.72 -1.85 -3.21 34.80 -1.00 -1.97 34.54 2 0 17.35-999 ?-999 ?-999 ? ZN ZN B 118 mLEU~B 88 -4.04 -2.18 34.76 -3.77 -2.02 33.81 -6.05 -2.98 35.95 -6.73 -2.85 36.98 -5.32 -1.79 35.33 -6.19 -1.12 34.28 3 0 14.03-999 ?-999 ?-999 ? ZN ZN B 118 mGLU~B 89 -5.88 -4.14 35.34 -5.27 -4.11 34.55 -6.03 -5.80 37.17 -6.76 -6.44 37.92 -6.55 -5.33 35.82 -6.38 -6.47 34.82 2 0 15.31-999 ?-999 ?-999 ? ZN ZN B 118 mARG~B 90 -4.75 -5.53 37.44 -4.28 -5.04 36.71 -4.06 -4.73 39.63 -3.09 -4.57 40.38 -4.13 -5.92 38.70 -2.72 -6.47 38.47 2 0 15.92-999 ?-999 ?-999 ? ZN ZN B 118 mALA.B 91 -5.07 -3.86 39.56 -5.74 -4.06 38.86 -5.37 -3.25 41.92 -6.21 -4.13 42.14 -5.13 -2.73 40.48 -6.21 -1.76 40.05 2 0 12.53-999 ?-999 ?-999 ? ZN ZN B 118 mPRO.B 92 -4.61 -2.72 42.89 -3.94 -2.05 42.57 -6.13 -2.77 44.85 -6.66 -1.76 44.40 -4.74 -3.12 44.31 -3.68 -2.27 45.02 3 0 12.73-999 ?-999 ?-999 ? ZN ZN B 118