HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-MAY-06 2H6L COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ARCHAEOGLOBUS FULGIDUS; SOURCE 3 ORGANISM_TAXID: 2234; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,M.ABASHIDZE,Y.FANG,C.CHEN,K.CUNNINGHAM,K.CONOVER, AUTHOR 2 L.C.MA,R.XIAO,T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 67 8 HET MSE A 81 8 HET MSE B 1 8 HET MSE B 67 8 HET MSE B 81 8 HET MSE C 1 8 HET MSE C 67 8 HET MSE C 81 8 HET ZN A 401 1 HET ZN B 402 1 HET ZN C 403 1 HET ACY A 301 4 HET ACY B 302 4 HET ACY C 303 4 SITE 1 AC1 5 TYR A 61 HIS A 89 HIS A 91 HIS A 104 SITE 1 AC2 4 HIS B 89 HIS B 91 HIS B 104 ACY B 302 SITE 1 AC3 5 TYR C 61 HIS C 89 HIS C 91 HIS C 104 SITE 1 AC4 8 TYR A 54 TYR A 61 HIS A 89 HIS A 91 SITE 1 AC5 8 GLY A 44 GLU A 71 TYR B 54 TYR B 61 SITE 1 AC6 7 GLU B 71 TYR C 54 TYR C 61 HIS C 89 mMETA 1 62.41 -5.29 38.25 62.62 -6.11 38.77 63.36 -3.30 37.11 64.24 -3.12 37.95 62.09 -4.07 37.46 61.14 -3.17 38.26 2 0 16.30-999 ?-999 ?-999 ? CH3 ACY A 301 mLYS^A 2 63.45 -2.84 35.87 62.67 -3.07 35.28 64.28 -0.59 35.48 63.25 -0.15 34.98 64.61 -2.08 35.42 64.97 -2.45 33.98 2 0 15.92-999 ?-999 ?-999 ? CH3 ACY A 301 mVAL^A 3 65.18 0.18 36.09 65.97 -0.31 36.43 66.10 2.38 35.53 67.27 2.12 35.76 64.98 1.62 36.23 64.98 2.03 37.72 3 0 17.56-999 ?-999 ?-999 ? CH3 ACY A 301 mPHE^A 4 65.73 3.33 34.69 64.74 3.42 34.57 66.42 5.61 34.38 65.34 6.13 34.11 66.71 4.16 33.99 66.61 3.98 32.48 3 0 17.99-999 ?-999 ?-999 ? CH3 ACY A 301 mGLU^A 5 67.39 6.25 35.01 68.22 5.71 35.14 67.83 8.63 34.52 68.89 8.40 33.94 67.23 7.62 35.47 67.86 7.77 36.86 2 0 20.94-999 ?-999 ?-999 ? CH3 ACY A 301 mPHE^A 6 67.14 9.76 34.37 66.30 9.81 34.91 67.25 12.22 34.03 66.55 12.36 35.04 67.58 10.84 33.49 66.92 10.72 32.11 3 0 22.00-999 ?-999 ?-999 ? CH3 ACY A 301 mGLU^A 7 67.75 13.24 33.34 68.32 12.96 32.58 66.88 15.21 32.40 67.26 14.81 31.29 67.49 14.64 33.67 68.79 15.40 33.94 2 0 24.56-999 ?-999 ?-999 ? ZN ZN A 401 mVAL.A 8 65.94 16.13 32.54 65.70 16.35 33.49 65.89 18.17 31.27 66.27 18.76 32.28 65.33 16.75 31.38 63.79 16.81 31.51 3 0 23.98-999 ?-999 ?-999 ? ZN ZN A 401 mGLY.A 9 65.94 18.70 30.06 65.60 18.12 29.32 65.90 20.70 28.62 65.27 21.76 28.69 66.46 20.04 29.86-999.99-999.99-999.99 1 0 26.52-999 ?-999 ?-999 ? ZN ZN A 401 mLYS^A 10 66.11 20.07 27.46 66.64 19.22 27.55 64.24 20.04 25.84 63.75 19.09 26.44 65.61 20.60 26.20 66.57 20.28 25.05 2 0 24.50-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY^A 11 63.64 20.66 24.83 64.15 21.43 24.44 62.28 20.59 22.87 62.81 21.61 22.45 62.34 20.24 24.35-999.99-999.99-999.99 1 0 20.74-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE^A 12 61.62 19.75 22.08 61.22 18.96 22.55 60.13 19.77 20.11 59.46 18.80 20.46 61.52 20.00 20.66 62.47 19.08 19.88 3 0 18.10-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^A 13 59.69 20.67 19.24 60.31 21.45 19.10 58.85 20.46 17.11 59.63 21.29 16.66 58.41 20.53 18.57 57.51 21.75 18.81 3 0 14.51-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^A 14 58.37 19.47 16.38 57.75 18.84 16.84 57.59 19.35 14.06 56.53 18.82 14.40 58.78 19.38 14.99 59.60 18.10 14.74 3 0 13.55-999 ?-999 ?-999 ? CH3 ACY B 302 mARG^A 15 57.77 19.94 12.88 58.65 20.39 12.77 57.33 18.96 10.82 58.30 19.30 10.16 56.73 19.91 11.86 56.52 21.30 11.23 2 0 11.36-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU.A 16 56.76 17.76 10.71 55.98 17.61 11.33 56.88 17.13 8.33 55.95 17.90 8.10 57.24 16.77 9.76 56.65 15.40 10.09 3 0 11.99-999 ?-999 ?-999 ? CH3 ACY B 302 mASP.A 17 57.61 16.56 7.38 58.33 15.96 7.73 56.26 15.94 5.40 56.18 14.74 5.68 57.37 16.81 5.97 58.64 16.58 5.15 2 0 13.45-999 ?-999 ?-999 ? CH3 ACY B 302 mTYR.A 18 55.41 16.56 4.59 55.60 17.54 4.47 54.85 14.80 2.99 55.86 15.00 2.32 54.31 15.88 3.93 53.49 16.92 3.16 3 0 12.28-999 ?-999 ?-999 ? OXT ACY B 302 mGLY.A 19 54.18 13.65 2.95 53.40 13.60 3.57 55.77 11.70 2.47 56.10 10.76 1.74 54.60 12.58 2.07-999.99-999.99-999.99 1 0 14.24-999 ?-999 ?-999 ? OXT ACY B 302 mLYS.A 20 56.41 11.98 3.60 56.04 12.77 4.09 57.14 10.33 5.25 56.17 10.66 5.93 57.55 11.18 4.05 58.71 12.09 4.47 2 0 16.01-999 ?-999 ?-999 ? CH3 ACY B 302 mASP~A 21 57.88 9.25 5.51 58.65 9.11 4.89 57.70 9.04 7.99 58.70 9.69 8.28 57.56 8.36 6.63 58.44 7.11 6.61 2 0 16.29-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU~A 22 56.69 8.85 8.83 55.96 8.27 8.48 57.85 8.97 11.00 58.62 9.77 11.52 56.68 9.46 10.15 55.35 9.15 10.84 3 0 14.06-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL~A 23 57.99 7.65 11.14 57.31 7.10 10.66 60.44 7.51 11.43 61.31 7.92 12.20 59.07 7.10 11.95 59.02 5.56 11.98 3 0 13.12-999 ?-999 ?-999 ? ZN ZN A 401 mARG~A 24 60.65 7.40 10.12 59.86 7.07 9.60 62.37 9.19 9.77 63.54 9.45 10.04 61.93 7.75 9.52 61.91 7.49 8.01 2 0 16.18-999 ?-999 ?-999 ? ZN ZN A 401 mGLN~A 25 61.43 10.13 9.68 60.51 9.79 9.46 62.22 11.78 11.32 63.21 12.48 11.55 61.75 11.54 9.90 60.55 12.42 9.60 2 0 17.51-999 ?-999 ?-999 ? CH3 ACY B 302 mILE~A 26 61.52 11.21 12.29 60.73 10.67 11.98 63.30 10.80 13.88 64.17 11.45 14.47 61.90 11.37 13.68 60.89 10.66 14.62 3 0 16.49-999 ?-999 ?-999 ? ZN ZN A 401 mGLU~A 27 63.53 9.60 13.37 62.75 9.18 12.90 65.94 9.81 12.91 67.05 9.85 13.44 64.83 8.96 13.52 64.82 7.56 12.89 2 0 16.20-999 ?-999 ?-999 ? ZN ZN A 401 mGLU~A 28 65.65 10.51 11.82 64.72 10.41 11.47 66.96 12.52 12.15 68.11 12.91 12.35 66.67 11.36 11.21 66.20 11.88 9.85 2 0 19.94-999 ?-999 ?-999 ? ZN ZN A 401 mPHE~A 29 65.91 13.07 12.75 65.03 12.67 12.50 66.95 13.75 14.86 67.88 14.47 15.25 66.07 14.17 13.68 64.71 14.61 14.21 3 0 20.69-999 ?-999 ?-999 ? ZN ZN A 401 mLEU~A 30 66.65 12.59 15.43 65.88 12.11 15.01 68.88 11.89 16.27 69.74 12.24 17.08 67.40 12.07 16.58 66.79 10.74 17.05 3 0 19.06-999 ?-999 ?-999 ? ZN ZN A 401 mGLU~A 31 69.18 11.33 15.10 68.38 11.08 14.54 71.30 12.44 14.57 72.44 12.57 15.00 70.57 11.10 14.68 70.61 10.39 13.32 2 0 21.03-999 ?-999 ?-999 ? ZN ZN A 401 mGLU~A 32 70.62 13.42 14.00 69.70 13.17 13.70 71.52 15.42 15.14 72.57 16.07 15.28 71.19 14.75 13.82 70.23 15.62 13.02 2 0 24.13-999 ?-999 ?-999 ? ZN ZN A 401 mLYS~A 33 70.63 15.27 16.12 69.83 14.73 15.87 71.60 14.97 18.37 72.07 15.40 19.42 70.84 15.88 17.43 69.49 16.25 18.06 2 0 23.99-999 ?-999 ?-999 ? ZN ZN A 401 mGLY~A 34 71.74 13.70 17.99 71.34 13.47 17.11 71.64 12.42 20.10 72.21 12.25 21.18 72.44 12.77 18.85-999.99-999.99-999.99 1 0 22.78-999 ?-999 ?-999 ? ZN ZN A 401 mILE.A 35 70.32 12.32 19.95 69.99 12.51 19.03 69.35 10.45 21.13 68.91 9.83 20.16 69.45 11.97 21.08 68.01 12.53 20.89 3 0 19.99-999 ?-999 ?-999 ? ZN ZN A 401 mHIS.A 36 69.75 9.84 22.24 70.07 10.46 22.96 68.59 7.87 23.28 68.30 6.68 23.29 69.70 8.39 22.37 71.05 7.87 22.88 3 0 17.94-999 ?-999 ?-999 ? ZN ZN A 401 mALA.A 37 67.98 8.78 24.04 68.33 9.71 23.93 65.91 9.58 24.98 66.32 10.73 25.11 66.89 8.41 24.94 67.45 8.14 26.34 2 0 16.30-999 ?-999 ?-999 ? ZN ZN A 401 mALA^A 38 64.62 9.28 24.86 64.42 8.31 24.76 62.19 9.81 24.94 61.93 8.62 24.76 63.61 10.33 24.87 63.76 11.21 23.63 2 0 15.60-999 ?-999 ?-999 ? ZN ZN A 401 mHIS^A 39 61.26 10.72 25.24 61.63 11.63 25.42 59.28 11.09 24.04 59.68 12.21 23.72 59.84 10.41 25.29 59.19 11.00 26.53 3 0 14.16-999 ?-999 ?-999 ? ZN ZN A 401 mILE^A 40 58.37 10.41 23.36 58.12 9.53 23.75 56.27 11.03 22.16 55.60 10.15 22.68 57.78 10.94 22.13 58.14 10.05 20.93 3 0 13.38-999 ?-999 ?-999 ? ZN ZN A 401 mSER^A 41 55.74 12.09 21.56 56.42 12.73 21.18 54.00 13.06 20.18 54.79 13.89 19.76 54.31 12.29 21.47 53.82 13.09 22.68 2 0 13.76-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^A 42 52.87 12.77 19.56 52.31 12.06 19.99 51.02 13.40 18.02 50.31 12.54 18.53 52.51 13.47 18.33 53.30 12.90 17.14 2 0 10.10-999 ?-999 ?-999 ? CH3 ACY B 302 mILE^A 43 50.56 14.34 17.20 51.24 15.01 16.91 49.19 14.88 15.33 50.21 15.37 14.87 49.17 14.37 16.77 48.28 15.32 17.61 3 0 6.62-999 ?-999 ?-999 ? CH3 ACY B 302 mGLY^A 44 48.07 14.76 14.64 47.30 14.35 15.12 47.26 14.23 12.41 46.26 13.68 12.87 48.03 15.21 13.26-999.99-999.99-999.99 1 0 -3.66-999 ?-999 ?-999 ? CH3 ACY B 302s mALA^A 45 47.71 14.01 11.18 48.53 14.52 10.93 48.03 12.43 9.34 49.07 13.01 9.05 47.03 13.07 10.30 45.94 13.80 9.51 2 0 4.83-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^A 46 47.68 11.24 8.86 46.80 10.92 9.19 47.73 10.09 6.71 46.51 9.99 6.76 48.53 10.49 7.94 49.08 9.21 8.61 3 0 8.24-999 ?-999 ?-999 ? OXT ACY B 302 mARG^A 47 48.44 9.84 5.61 49.43 9.96 5.73 47.66 7.91 4.29 46.86 7.38 3.52 47.81 9.43 4.36 48.65 9.93 3.18 2 0 10.44-999 ?-999 ?-999 ? OXT ACY B 302 mSER^A 48 48.45 7.20 5.09 49.07 7.76 5.65 49.29 5.27 6.26 50.01 6.06 6.86 48.39 5.75 5.13 48.88 5.15 3.82 2 0 13.15-999 ?-999 ?-999 ? OXT ACY B 302 mALA^A 49 49.27 3.97 6.53 48.68 3.41 5.96 50.17 1.96 7.66 49.40 1.26 7.00 50.10 3.47 7.60 49.58 4.01 8.93 2 0 14.96-999 ?-999 ?-999 ? ZN ZN A 401 mVAL^A 50 51.11 1.48 8.46 51.69 2.18 8.88 51.42 -0.09 10.20 52.36 0.43 10.79 51.27 0.06 8.69 52.51 -0.53 7.99 3 0 12.64-999 ?-999 ?-999 ? ZN ZN A 401 mILE^A 51 50.48 -0.79 10.81 49.76 -1.14 10.21 50.48 -2.52 12.48 50.53 -3.30 11.53 50.50 -1.02 12.25 49.27 -0.40 12.94 3 0 9.58-999 ?-999 ?-999 ? ZN ZN A 401 mGLY^A 52 50.39 -2.93 13.74 50.35 -2.22 14.44 50.23 -4.68 15.46 50.41 -3.82 16.32 50.35 -4.36 14.00-999.99-999.99-999.99 1 0 7.63-999 ?-999 ?-999 ? O ACY A 301 mTYR^A 53 49.90 -5.93 15.76 49.74 -6.53 14.97 50.70 -7.55 17.34 50.99 -8.28 16.40 49.78 -6.34 17.14 48.33 -6.66 17.49 3 0 6.01-999 ?-999 ?-999 ? O ACY A 301 mTYR^A 54 51.16 -7.73 18.57 50.83 -7.07 19.24 51.38 -10.06 19.43 50.72 -10.02 20.47 52.07 -8.81 18.88 53.10 -8.31 19.89 3 0 -4.71-999 ?-999 ?-999 ? OXT ACY A 301s mASP^A 55 51.53 -11.18 18.71 52.04 -11.07 17.86 51.89 -12.83 20.32 53.06 -13.14 20.08 50.95 -12.43 19.19 50.96 -13.49 18.09 2 0 7.81-999 ?-999 ?-999 ? OXT ACY A 301 mGLN.A 56 51.38 -12.81 21.54 50.42 -12.56 21.59 52.58 -14.58 22.90 53.45 -14.89 23.71 52.19 -13.11 22.71 51.50 -12.57 23.97 2 0 7.58-999 ?-999 ?-999 ? OXT ACY A 301 mGLU.A 57 51.94 -15.48 22.15 51.26 -15.10 21.53 53.18 -17.37 21.12 54.17 -18.05 21.35 52.26 -16.91 22.25 50.97 -17.75 22.24 2 0 11.18-999 ?-999 ?-999 ? OXT ACY A 301 mLYS.A 58 52.84 -17.01 19.89 51.99 -16.48 19.82 54.91 -16.50 18.76 55.91 -16.80 18.11 53.66 -17.37 18.74 52.90 -17.14 17.43 2 0 11.81-999 ?-999 ?-999 ? OXT ACY A 301 mLYS.A 59 54.83 -15.40 19.51 53.95 -15.27 19.96 56.37 -13.84 18.33 57.53 -13.89 17.93 55.96 -14.49 19.65 57.16 -15.23 20.26 2 0 8.87-999 ?-999 ?-999 ? OXT ACY A 301 mGLU^A 60 55.40 -13.25 17.64 54.49 -13.31 18.06 54.60 -11.51 16.09 53.44 -11.63 16.52 55.67 -12.56 16.39 55.80 -13.57 15.24 2 0 8.54-999 ?-999 ?-999 ? OXT ACY A 301 mTYR^A 61 55.00 -10.46 15.39 55.96 -10.47 15.12 53.12 -9.80 13.95 53.43 -10.67 13.13 54.07 -9.39 15.07 54.83 -8.13 14.68 3 0 7.49-999 ?-999 ?-999 ? OXT ACY A 301s mVAL^A 62 51.94 -9.18 13.95 51.83 -8.54 14.70 50.53 -8.01 12.51 49.90 -7.27 13.26 50.91 -9.41 12.95 49.69 -10.11 13.56 3 0 9.87-999 ?-999 ?-999 ? O ACY A 301 mLYS^A 63 50.92 -7.64 11.29 51.39 -8.34 10.76 49.36 -6.10 10.02 48.80 -7.04 9.45 50.64 -6.29 10.81 51.84 -5.77 10.01 2 0 10.63-999 ?-999 ?-999 ? O ACY A 301 mLYS^A 64 48.91 -4.85 10.00 49.47 -4.21 10.52 48.05 -3.24 8.43 48.69 -2.30 8.90 47.71 -4.46 9.28 46.59 -4.12 10.26 2 0 13.03-999 ?-999 ?-999 ? O ACY A 301 mGLU^A 65 47.64 -3.28 7.17 47.15 -4.12 6.92 46.65 -1.33 6.18 45.54 -1.84 6.16 47.89 -2.18 6.26 48.23 -2.71 4.86 2 0 15.77-999 ?-999 ?-999 ? O ACY A 301 mLEU^A 66 46.86 -0.02 6.15 47.83 0.24 6.20 46.13 1.94 4.99 47.01 2.77 5.18 45.77 0.94 6.07 45.61 1.67 7.40 3 0 16.67-999 ?-999 ?-999 ? OXT ACY B 302 mMETA 67 45.46 1.84 3.84 44.79 1.10 3.82 44.58 3.74 2.57 43.98 3.87 1.50 45.72 2.74 2.74 45.96 1.95 1.45 2 0 16.28-999 ?-999 ?-999 ? OXT ACY B 302 mGLU.A 68 44.28 4.42 3.67 44.83 4.18 4.47 43.69 6.51 4.66 44.30 6.22 5.69 43.23 5.43 3.70 41.90 4.86 4.21 2 0 13.41-999 ?-999 ?-999 ? OXT ACY B 302 mPRO.A 69 43.42 7.78 4.33 42.94 7.89 3.46 43.22 8.66 6.57 42.06 8.28 6.69 43.81 8.89 5.19 43.20 10.10 4.49 3 0 9.67-999 ?-999 ?-999 ? OXT ACY B 302 mLEU^A 70 44.01 8.89 7.62 44.93 9.20 7.38 44.09 9.78 9.90 45.17 10.33 9.65 43.54 8.70 8.99 43.99 7.33 9.50 3 0 8.36-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^A 71 43.34 10.10 10.95 42.47 9.61 11.01 44.69 10.39 12.91 44.46 9.22 13.23 43.79 11.10 11.91 42.60 11.67 12.69 2 0 -5.93-999 ?-999 ?-999 ? OXT ACY B 302s mILE^A 72 45.71 11.07 13.40 45.83 11.99 13.01 45.81 10.86 15.68 45.89 11.99 16.15 46.56 10.49 14.42 47.95 11.14 14.47 3 0 7.64-999 ?-999 ?-999 ? C ACY B 302 mLEU^A 73 45.04 9.91 16.21 45.07 9.04 15.72 45.11 10.15 18.65 44.79 10.80 19.65 44.25 10.16 17.40 43.15 9.12 17.50 3 0 8.63-999 ?-999 ?-999 ? O ACY B 302 mSER^A 74 46.21 9.41 18.57 46.33 8.95 17.69 48.43 8.62 19.16 48.38 7.59 18.49 47.15 9.28 19.67 46.54 8.44 20.80 2 0 10.86-999 ?-999 ?-999 ? ZN ZN B 402 mLEU^A 75 49.56 9.23 19.49 49.43 10.06 20.02 51.78 8.94 20.31 51.97 10.06 20.77 50.87 8.72 19.11 51.41 9.47 17.89 3 0 11.76-999 ?-999 ?-999 ? ZN ZN A 401 mSER^A 76 52.31 7.85 20.84 52.08 6.99 20.37 54.28 6.90 21.96 54.12 5.84 21.39 53.17 7.94 22.01 52.33 7.72 23.27 2 0 10.37-999 ?-999 ?-999 ? ZN ZN A 401 mGLY^A 77 55.42 7.22 22.55 55.46 8.11 22.99 57.78 6.75 23.13 57.81 7.77 23.82 56.50 6.25 22.52-999.99-999.99-999.99 1 0 8.68-999 ?-999 ?-999 ? ZN ZN A 401 mASN^A 78 58.86 6.02 22.87 58.70 5.23 22.28 61.28 6.10 22.45 61.12 5.40 21.44 60.14 6.39 23.41 60.37 5.62 24.71 2 0 10.22-999 ?-999 ?-999 ? ZN ZN A 401 mVAL^A 79 62.44 6.66 22.77 62.39 7.22 23.61 64.66 5.79 22.89 64.76 6.10 24.08 63.65 6.49 22.00 64.27 7.84 21.58 3 0 12.10-999 ?-999 ?-999 ? ZN ZN A 401 mSER^A 80 65.39 4.84 22.32 65.17 4.68 21.36 67.42 3.58 22.06 67.29 3.84 20.86 66.40 4.10 23.06 65.77 2.95 23.86 2 0 13.00-999 ?-999 ?-999 ? ZN ZN A 401 mMETA 81 68.42 2.85 22.54 68.40 2.70 23.52 69.27 0.88 21.22 69.10 -0.01 22.05 69.45 2.33 21.65 70.83 2.50 22.29 2 0 14.91-999 ?-999 ?-999 ? ZN ZN A 401 mLYS^A 82 69.29 0.67 19.91 69.40 1.51 19.38 70.14 -0.68 18.14 70.10 0.19 17.27 69.17 -0.66 19.32 67.74 -0.91 18.82 2 0 14.03-999 ?-999 ?-999 ? ZN ZN A 401 mASP.A 83 71.02 -1.67 18.11 70.95 -2.32 18.87 72.82 -0.48 16.98 73.09 0.06 15.91 72.00 -1.77 17.04 71.31 -2.01 15.69 2 0 17.10-999 ?-999 ?-999 ? ZN ZN A 401 mSER.A 84 73.20 0.01 18.16 72.87 -0.53 18.93 73.52 2.50 17.65 74.32 3.31 17.19 74.02 1.22 18.32 75.45 0.95 17.86 2 0 19.17-999 ?-999 ?-999 ? ZN ZN A 401 mLYS^A 85 72.21 2.68 17.58 71.66 1.93 17.97 70.26 4.15 17.57 69.55 3.23 17.96 71.64 3.88 16.99 71.54 3.74 15.47 2 0 17.79-999 ?-999 ?-999 ? ZN ZN A 401 mPRO^A 86 69.87 5.43 17.64 70.52 6.11 17.30 67.42 4.97 17.52 67.26 5.01 16.30 68.55 5.75 18.20 68.45 7.26 18.01 3 0 15.60-999 ?-999 ?-999 ? ZN ZN A 401 mPHE^A 87 66.65 4.26 18.33 66.89 4.33 19.30 64.21 3.87 18.45 64.08 3.97 19.67 65.55 3.45 17.83 65.82 1.98 18.14 3 0 11.98-999 ?-999 ?-999 ? ZN ZN A 401 mCYH^A 88 63.21 4.09 17.60 63.44 3.96 16.64 60.92 3.34 18.26 60.84 2.44 17.42 61.88 4.51 18.06 61.24 5.49 17.07 2 0 9.66-999 ?-999 ?-999 ? ZN ZN A 401 mHIS^A 89 60.21 3.35 19.39 60.44 4.12 20.00 57.95 3.19 19.88 57.80 3.89 20.88 59.20 2.36 19.70 59.50 1.63 21.01 3 0 6.00-999 ?-999 ?-999 ? ZN ZN A 401s mILE^A 90 57.04 3.11 18.92 57.25 2.46 18.19 54.53 3.16 18.82 54.41 2.26 17.99 55.83 3.92 18.98 55.86 5.00 17.87 3 0 6.23-999 ?-999 ?-999 ? ZN ZN A 401 mHIS^A 91 53.54 3.54 19.62 53.78 4.26 20.27 51.27 4.05 19.13 51.44 5.20 19.53 52.22 2.94 19.54 51.81 2.32 20.88 3 0 5.96-999 ?-999 ?-999 ? ZN ZN A 401s mVAL^A 92 50.27 3.71 18.32 50.23 2.75 18.06 47.89 4.28 17.81 47.57 3.09 17.89 49.33 4.73 17.87 49.65 5.24 16.45 3 0 9.42-999 ?-999 ?-999 ? ZN ZN A 401 mLEU^A 93 47.03 5.28 17.67 47.48 6.17 17.69 45.32 6.03 16.33 45.58 7.24 16.38 45.60 5.11 17.51 44.86 5.57 18.76 3 0 12.42-999 ?-999 ?-999 ? ZN ZN A 401 mLEU^A 94 44.83 5.43 15.25 44.70 4.45 15.36 43.07 5.91 13.67 42.51 4.87 14.01 44.52 6.16 14.02 45.38 5.64 12.86 3 0 11.26-999 ?-999 ?-999 ? OXT ACY B 302 mGLY^A 95 42.45 6.87 12.99 43.00 7.68 12.78 40.30 7.98 12.49 40.87 9.07 12.48 41.07 6.69 12.61-999.99-999.99-999.99 1 0 10.81-999 ?-999 ?-999 ? OXT ACY B 302 mLYS^A 96 38.98 7.84 12.40 38.67 6.89 12.43 36.76 8.59 12.91 36.23 7.51 12.64 38.09 8.98 12.28 37.91 9.32 10.80 2 0 9.84-999 ?-999 ?-999 ? O ACY B 302 mASP.A 97 36.23 9.47 13.75 36.77 10.30 13.86 34.97 7.88 15.16 35.77 7.65 16.07 34.97 9.23 14.46 33.79 9.31 13.50 2 0 11.74-999 ?-999 ?-999 ? O ACY B 302 mGLY.A 98 34.08 6.99 14.75 33.49 7.29 14.00 34.86 4.62 14.71 34.88 3.47 15.15 33.99 5.68 15.37-999.99-999.99-999.99 1 0 15.15-999 ?-999 ?-999 ? O ACY B 302 mGLU^A 99 35.56 4.99 13.64 35.43 5.95 13.38 37.83 4.22 13.54 38.57 5.14 13.18 36.44 4.07 12.94 36.50 4.40 11.44 2 0 14.92-999 ?-999 ?-999 ? O ACY B 302 mVAL^A 100 38.18 3.34 14.47 37.50 2.64 14.66 40.31 2.16 15.02 39.80 1.06 15.18 39.47 3.43 15.13 39.31 3.79 16.61 3 0 14.61-999 ?-999 ?-999 ? O ACY B 302 mTYR^A 101 41.60 2.35 14.77 41.85 3.32 14.67 43.68 1.60 15.61 43.90 2.78 15.91 42.56 1.26 14.65 43.13 1.20 13.24 3 0 14.08-999 ?-999 ?-999 ? O ACY A 301 mGLY^A 102 44.39 0.60 16.11 44.13 -0.32 15.81 46.51 -0.22 17.08 46.22 -1.38 16.76 45.48 0.88 17.02-999.99-999.99-999.99 1 0 10.61-999 ?-999 ?-999 ? O ACY A 301 mGLY^A 103 47.73 0.13 17.48 47.86 1.09 17.69 50.19 -0.35 17.55 50.44 0.84 17.71 48.78 -0.88 17.58-999.99-999.99-999.99 1 0 6.95-999 ?-999 ?-999 ? O ACY A 301 mHIS^A 104 51.12 -1.28 17.35 50.75 -2.21 17.28 52.67 -0.31 15.87 52.13 -0.80 14.88 52.53 -0.98 17.25 53.33 -2.29 17.28 3 0 4.39-999 ?-999 ?-999 ? ZN ZN A 401s mLEU^A 105 53.38 0.81 15.82 53.77 1.11 16.69 54.79 1.10 13.81 55.89 1.08 14.37 53.54 1.53 14.56 53.61 3.04 14.83 3 0 7.16-999 ?-999 ?-999 ? ZN ZN A 401 mPHE^A 106 54.63 0.75 12.53 53.69 0.81 12.21 56.12 1.44 10.74 57.30 1.78 10.57 55.76 0.33 11.71 55.42 -0.94 10.94 3 0 9.13-999 ?-999 ?-999 ? ZN ZN A 401 mSER^A 107 55.11 2.00 10.09 54.21 1.61 10.30 54.04 3.91 8.96 52.93 3.41 9.18 55.32 3.10 9.15 55.76 2.58 7.78 2 0 12.48-999 ?-999 ?-999 ? ZN ZN A 401 mALA^A 108 54.21 5.16 8.55 55.16 5.42 8.43 53.54 7.17 7.39 54.58 7.80 7.61 53.09 6.05 8.29 52.55 6.61 9.60 2 0 14.29-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^A 109 52.77 7.42 6.34 51.98 6.80 6.25 52.44 9.72 6.06 51.25 9.70 6.38 53.07 8.50 5.42 52.44 8.23 4.06 2 0 13.36-999 ?-999 ?-999 ? OXT ACY B 302 mVAL^A 110 53.22 10.76 6.26 54.17 10.64 5.95 51.89 12.90 5.99 52.21 13.12 4.82 52.72 11.98 6.88 53.88 12.81 7.43 3 0 10.63-999 ?-999 ?-999 ? OXT ACY B 302 mPHE^A 111 50.81 13.44 6.57 50.63 13.12 7.50 50.37 15.72 6.57 50.83 16.67 5.92 49.97 14.41 5.88 48.48 14.15 6.10 3 0 7.97-999 ?-999 ?-999 ? OXT ACY B 302 mALA^A 112 50.19 15.74 7.89 49.77 14.90 8.24 50.81 16.27 10.11 49.93 15.64 10.69 50.56 16.87 8.73 49.43 17.90 8.80 2 0 6.23-999 ?-999 ?-999 ? CH3 ACY B 302 mCYH^A 113 52.02 16.45 10.62 52.65 17.00 10.06 53.21 16.83 12.78 54.21 17.36 12.34 52.37 15.89 11.92 53.12 14.57 11.72 2 0 7.07-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU^A 114 52.77 17.02 14.02 51.93 16.52 14.23 53.91 16.93 16.08 53.10 16.30 16.76 53.45 17.87 14.97 52.49 18.95 15.49 2 0 8.29-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^A 115 55.22 16.83 16.24 55.76 17.42 15.64 56.47 16.64 18.37 57.11 17.67 18.20 55.81 15.92 17.21 56.90 15.04 16.53 3 0 11.47-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE^A 116 56.29 16.09 19.57 55.70 15.28 19.59 58.00 15.68 21.13 57.72 14.50 21.35 56.92 16.67 20.74 55.94 16.82 21.91 3 0 14.14-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^A 117 59.24 16.14 21.19 59.34 17.11 20.96 60.96 15.77 22.86 61.37 16.93 22.94 60.34 15.27 21.57 61.41 15.22 20.47 3 0 17.57-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^A 118 61.00 14.91 23.86 60.61 14.01 23.66 62.82 14.42 25.36 62.73 13.27 25.82 61.58 15.27 25.15 60.57 15.00 26.28 3 0 19.06-999 ?-999 ?-999 ? ZN ZN A 401 mPRO^A 119 64.00 14.95 25.00 63.95 15.87 24.61 65.51 13.91 26.64 65.18 14.72 27.51 65.24 14.19 25.17 66.29 15.10 24.53 3 0 19.66-999 ?-999 ?-999 ? ZN ZN A 401 mLEU.A 120 66.08 12.74 26.91 66.28 12.18 26.11 67.90 12.16 28.38 68.49 11.31 27.69 66.40 12.34 28.27 65.66 11.05 28.62 3 0 19.83-999 ?-999 ?-999 ? ZN ZN A 401 mSER.A 121 68.53 12.98 29.22 67.91 13.61 29.69 70.36 11.94 30.54 70.03 12.13 31.71 69.97 12.94 29.43 70.46 14.35 29.79 2 0 22.86-999 ?-999 ?-999 ? ZN ZN A 401 mGLY.A 122 71.06 10.89 30.15 71.26 10.86 29.17 71.86 8.64 30.30 71.96 8.71 29.08 71.48 9.87 31.10-999.99-999.99-999.99 1 0 22.78-999 ?-999 ?-999 ? ZN ZN A 401 mGLU.A 123 72.08 7.51 30.96 71.98 7.58 31.96 71.24 5.79 29.45 70.22 5.44 30.02 72.44 6.30 30.24 72.92 5.22 31.21 2 0 21.35-999 ?-999 ?-999 ? CH3 ACY A 301 mALA.A 124 71.37 5.74 28.13 72.26 6.05 27.79 70.08 3.77 27.37 71.04 2.99 27.34 70.29 5.28 27.27 70.58 5.67 25.82 2 0 18.07-999 ?-999 ?-999 ? ZN ZN A 401 mPRO.A 125 68.82 3.34 27.49 68.11 4.04 27.52 68.83 1.25 26.21 68.55 1.85 25.16 68.58 1.90 27.57 67.12 1.81 28.01 3 0 15.32-999 ?-999 ?-999 ? CH3 ACY A 301 mGLU.A 126 69.40 0.05 26.24 69.60 -0.29 27.16 68.75 -1.85 24.90 68.43 -2.51 25.89 69.71 -0.68 25.02 71.14 -1.20 25.06 2 0 15.00-999 ?-999 ?-999 ? CH3 ACY A 301 mARG^A 127 68.30 -2.11 23.68 68.64 -1.50 22.97 68.11 -4.50 23.07 68.90 -4.53 22.13 67.37 -3.21 23.44 66.38 -2.83 22.33 2 0 12.19-999 ?-999 ?-999 ? CH3 ACY A 301 mALA^A 128 67.85 -5.55 23.83 67.20 -5.37 24.57 67.35 -7.90 23.58 66.32 -7.73 24.26 68.46 -6.86 23.58 69.49 -7.18 24.67 2 0 13.61-999 ?-999 ?-999 ? CH3 ACY A 301 mPHE^A 129 67.54 -8.97 22.83 68.41 -8.99 22.33 66.18 -10.55 24.14 67.06 -10.83 24.96 66.53 -10.02 22.76 67.01 -11.18 21.89 3 0 12.69-999 ?-999 ?-999 ? OXT ACY A 301 mASP.A 130 64.89 -10.68 24.40 64.29 -10.39 23.66 63.68 -12.51 25.36 62.72 -12.53 24.60 64.41 -11.21 25.67 63.46 -10.22 26.32 2 0 11.84-999 ?-999 ?-999 ? OXT ACY A 301 mGLU.A 131 64.15 -13.60 25.97 64.93 -13.42 26.57 62.10 -15.03 26.18 61.28 -15.61 25.47 63.57 -14.93 25.76 64.41 -15.96 26.52 2 0 13.34-999 ?-999 ?-999 ? OXT ACY A 301 mGLN.A 132 61.78 -14.46 27.33 62.55 -14.00 27.78 59.36 -13.99 26.92 58.33 -14.65 26.73 60.43 -14.50 27.87 60.37 -13.70 29.17 2 0 12.05-999 ?-999 ?-999 ? OXT ACY A 301 mTHR.A 133 59.59 -12.84 26.31 60.47 -12.42 26.53 58.89 -12.43 23.92 57.97 -12.35 23.10 58.60 -12.25 25.41 58.44 -10.74 25.68 2 0 8.33-999 ?-999 ?-999 ? OXT ACY A 301 mGLY.A 134 60.15 -12.66 23.57 60.79 -12.71 24.33 60.69 -11.44 21.56 60.81 -11.27 20.35 60.53 -12.82 22.17-999.99-999.99-999.99 1 0 9.10-999 ?-999 ?-999 ? OXT ACY A 301 mLEU.A 135 60.67 -10.45 22.44 60.59 -10.76 23.38 62.20 -8.56 22.36 62.99 -9.26 22.98 60.78 -9.04 22.07 59.78 -8.26 22.93 3 0 6.95-999 ?-999 ?-999 ? OXT ACY A 301 mPHE^A 136 62.52 -7.35 21.90 61.80 -6.90 21.37 63.61 -5.72 23.26 63.27 -4.58 22.97 63.83 -6.77 22.18 64.41 -6.12 20.92 3 0 9.11-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU^A 137 63.81 -6.13 24.51 64.11 -7.08 24.59 64.88 -4.64 26.23 65.98 -5.11 25.95 63.60 -5.25 25.66 62.85 -6.01 26.75 3 0 9.01-999 ?-999 ?-999 ? CH3 ACY A 301 mTRP^A 138 64.72 -3.60 27.04 63.77 -3.35 27.20 66.67 -3.76 28.62 66.11 -4.44 29.48 65.86 -2.91 27.64 65.39 -1.63 28.34 3 0 11.77-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU.A 139 67.98 -3.71 28.48 68.30 -3.11 27.74 69.52 -3.53 30.35 69.42 -3.74 31.56 68.88 -4.47 29.34 69.96 -5.14 28.49 3 0 15.21-999 ?-999 ?-999 ? CH3 ACY A 301 mGLU.A 140 70.18 -2.49 29.84 70.18 -2.47 28.85 71.44 -0.40 29.81 71.19 -0.43 28.58 70.83 -1.49 30.68 71.91 -2.13 31.56 2 0 17.69-999 ?-999 ?-999 ? CH3 ACY A 301 mMETB 1 61.68 19.62 6.90 61.98 19.71 5.95 61.58 20.74 9.13 62.67 21.30 9.01 61.24 19.49 8.32 61.89 18.27 8.97 2 0 16.26-999 ?-999 ?-999 ? CH3 ACY B 302 mLYS^B 2 60.63 21.18 9.94 59.79 20.64 9.94 61.10 21.92 12.21 60.39 21.08 12.76 60.84 22.36 10.77 59.62 23.27 10.69 2 0 16.01-999 ?-999 ?-999 ? CH3 ACY B 302 mVAL^B 3 62.14 22.50 12.81 62.62 23.17 12.25 62.46 23.36 15.10 63.09 24.38 14.84 62.52 22.16 14.17 63.96 21.61 14.22 3 0 17.58-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE^B 4 61.70 23.25 16.18 61.21 22.38 16.26 62.21 23.81 18.45 61.74 22.83 19.02 61.60 24.33 17.16 60.15 24.74 17.39 3 0 17.96-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU^B 5 63.26 24.49 18.91 63.51 25.28 18.36 63.51 24.87 21.34 63.21 26.07 21.25 63.97 24.09 20.12 65.48 24.29 19.92 2 0 20.93-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE^B 6 63.46 24.18 22.48 63.74 23.22 22.40 63.76 24.24 24.95 64.55 23.29 24.87 63.03 24.80 23.74 61.53 24.57 23.97 3 0 21.97-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU^B 7 63.49 24.85 26.10 62.88 25.63 26.00 62.82 24.21 28.25 61.86 24.97 28.15 64.05 24.42 27.37 64.92 25.50 28.00 2 0 24.56-999 ?-999 ?-999 ? ZN ZN B 402 mVAL.B 8 62.85 23.18 29.08 63.67 22.61 29.03 62.18 23.35 31.39 63.37 23.35 31.69 61.74 22.92 29.99 61.33 21.43 30.00 3 0 23.97-999 ?-999 ?-999 ? ZN ZN B 402 mGLY.B 9 61.22 23.71 32.23 60.29 23.66 31.86 60.40 23.91 34.54 60.56 23.22 35.55 61.55 24.13 33.57-999.99-999.99-999.99 1 0 26.55-999 ?-999 ?-999 ? ZN ZN B 402 mLYS^B 10 59.25 24.50 34.23 59.27 25.02 33.38 57.12 23.30 34.59 57.24 22.80 33.48 58.07 24.38 35.08 57.31 25.71 35.14 2 0 24.44-999 ?-999 ?-999 ? CH3 ACY C 303 mGLY^B 11 56.16 22.97 35.44 56.18 23.45 36.31 53.89 22.36 35.83 53.94 22.93 36.91 55.16 21.97 35.11-999.99-999.99-999.99 1 0 20.67-999 ?-999 ?-999 ? CH3 ACY C 303 mPHE^B 12 52.74 22.06 35.23 52.84 21.58 34.35 50.44 21.29 35.75 50.34 20.59 34.74 51.47 22.42 35.83 50.87 23.63 35.13 3 0 18.07-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU^B 13 49.69 21.12 36.83 49.92 21.70 37.61 47.39 20.98 37.14 47.37 21.74 38.10 48.62 20.13 36.84 48.83 19.08 37.93 3 0 14.49-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU^B 14 46.37 20.87 36.31 46.48 20.22 35.56 43.96 20.83 36.78 43.81 19.75 36.20 45.18 21.67 36.55 44.91 22.59 35.34 3 0 13.55-999 ?-999 ?-999 ? CH3 ACY C 303 mARG^B 15 43.08 21.30 37.66 43.37 22.14 38.13 40.81 21.58 37.25 40.59 22.68 37.75 41.81 20.63 37.91 41.51 20.51 39.41 2 0 11.38-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU.B 16 40.25 21.18 36.12 40.53 20.26 35.82 37.94 22.12 36.08 37.56 21.26 36.88 39.29 22.01 35.40 39.10 21.47 33.98 3 0 12.00-999 ?-999 ?-999 ? CH3 ACY C 303 mASP.B 17 37.21 23.18 35.74 37.64 23.79 35.08 34.80 22.61 35.63 34.74 22.52 34.40 35.89 23.41 36.32 35.53 24.89 36.26 2 0 13.58-999 ?-999 ?-999 ? CH3 ACY C 303 mTYR.B 18 33.93 22.03 36.45 34.13 22.18 37.42 31.83 22.15 35.19 31.56 23.28 35.58 32.80 21.25 35.99 32.10 20.64 37.20 3 0 12.03-999 ?-999 ?-999 ? OXT ACY C 303 mGLY.B 19 31.33 21.63 34.08 31.65 20.71 33.85 30.94 23.47 32.36 30.17 24.20 31.75 30.39 22.39 33.27-999.99-999.99-999.99 1 0 14.10-999 ?-999 ?-999 ? OXT ACY C 303 mLYS.B 20 32.26 23.60 32.28 32.77 22.95 32.84 33.61 23.93 30.29 33.96 22.76 30.41 32.87 24.61 31.42 33.84 25.47 32.24 2 0 15.87-999 ?-999 ?-999 ? OXT ACY C 303 mASP~B 21 33.86 24.65 29.20 33.53 25.59 29.24 36.03 23.75 28.35 36.78 24.59 28.83 34.56 24.06 28.06 34.50 24.99 26.84 2 0 16.38-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU~B 22 36.42 22.52 28.03 35.71 21.96 27.62 38.83 22.94 27.59 39.74 23.45 28.25 37.78 22.06 28.27 37.89 20.61 27.79 3 0 14.12-999 ?-999 ?-999 ? CH3 ACY C 303 mVAL~B 23 38.71 23.13 26.28 37.92 22.67 25.87 39.74 25.37 26.02 40.83 25.92 26.16 39.66 23.94 25.53 39.31 23.97 24.03 3 0 13.19-999 ?-999 ?-999 ? ZN ZN B 402 mARG~B 24 38.59 25.98 26.29 37.78 25.43 26.14 39.28 27.56 28.10 39.99 28.54 28.29 38.57 27.37 26.76 37.13 27.87 26.88 2 0 16.24-999 ?-999 ?-999 ? ZN ZN B 402 mGLN~B 25 39.08 26.62 29.03 38.48 25.88 28.75 41.24 26.68 30.22 41.94 27.45 30.86 39.72 26.71 30.33 39.25 25.58 31.25 2 0 17.56-999 ?-999 ?-999 ? CH3 ACY C 303 mILE~B 26 41.75 25.77 29.39 41.08 25.19 28.93 43.69 26.98 28.59 44.70 27.53 29.02 43.19 25.68 29.21 43.55 24.48 28.30 3 0 16.52-999 ?-999 ?-999 ? ZN ZN B 402 mGLU~B 27 42.98 27.48 27.59 42.17 26.95 27.34 43.39 29.91 27.90 44.24 30.78 27.79 43.39 28.72 26.94 42.50 29.00 25.72 2 0 16.27-999 ?-999 ?-999 ? ZN ZN B 402 mGLU~B 28 42.45 29.95 28.83 41.79 29.19 28.82 43.67 30.93 30.67 44.30 31.93 31.00 42.42 31.05 29.80 41.17 31.00 30.68 2 0 20.01-999 ?-999 ?-999 ? ZN ZN B 402 mPHE~B 29 44.01 29.70 31.03 43.40 28.98 30.69 46.47 29.88 31.15 47.34 30.52 31.75 45.18 29.44 31.85 45.29 27.95 32.17 3 0 20.68-999 ?-999 ?-999 ? ZN ZN B 402 mLEU~B 30 46.59 29.54 29.87 45.82 29.02 29.51 47.94 31.41 28.97 49.07 31.92 29.00 47.77 29.90 29.08 47.67 29.29 27.68 3 0 19.03-999 ?-999 ?-999 ? ZN ZN B 402 mGLU~B 31 46.83 32.12 28.82 46.00 31.57 28.79 47.29 34.21 30.01 48.12 35.12 30.04 46.85 33.58 28.69 45.45 34.10 28.32 2 0 21.07-999 ?-999 ?-999 ? ZN ZN B 402 mGLU~B 32 46.72 33.71 31.10 46.07 32.98 30.93 48.53 34.04 32.76 49.14 34.92 33.37 47.05 34.21 32.43 46.18 33.51 33.48 2 0 24.19-999 ?-999 ?-999 ? ZN ZN B 402 mLYS~B 33 49.11 32.91 32.34 48.50 32.30 31.84 51.45 33.13 31.50 52.67 33.20 31.69 50.52 32.64 32.60 50.75 31.14 32.81 2 0 24.01-999 ?-999 ?-999 ? ZN ZN B 402 mGLY~B 34 50.90 33.47 30.34 49.90 33.40 30.30 52.50 32.77 28.62 53.67 32.92 28.26 51.74 33.92 29.25-999.99-999.99-999.99 1 0 22.84-999 ?-999 ?-999 ? ZN ZN B 402 mILE.B 35 51.85 31.61 28.50 50.92 31.62 28.86 52.16 30.47 26.39 51.00 30.36 26.02 52.48 30.44 27.88 51.92 29.11 28.43 3 0 19.96-999 ?-999 ?-999 ? ZN ZN B 402 mHIS.B 36 53.18 30.59 25.55 54.07 30.65 25.99 53.30 29.31 23.41 52.92 29.10 22.26 52.97 30.62 24.10 53.79 31.75 23.48 3 0 18.00-999 ?-999 ?-999 ? ZN ZN B 402 mALA.B 37 54.00 28.43 24.11 54.24 28.74 25.04 54.37 26.10 24.69 54.90 26.34 25.77 54.39 27.13 23.57 55.78 27.22 22.95 2 0 16.36-999 ?-999 ?-999 ? ZN ZN B 402 mALA^B 38 53.79 24.94 24.41 53.41 24.86 23.49 53.20 22.58 24.87 52.67 22.51 23.75 53.73 23.89 25.41 52.85 24.34 26.58 2 0 15.64-999 ?-999 ?-999 ? ZN ZN B 402 mHIS^B 39 53.38 21.52 25.66 53.88 21.73 26.50 51.73 19.97 26.29 51.84 20.30 27.47 52.89 20.20 25.32 53.96 19.14 25.55 3 0 14.12-999 ?-999 ?-999 ? ZN ZN B 402 mILE^B 40 50.63 19.41 25.80 50.69 19.16 24.83 49.04 17.72 26.72 49.16 16.97 25.77 49.46 19.18 26.63 48.23 19.92 26.08 3 0 13.34-999 ?-999 ?-999 ? ZN ZN B 402 mSER^B 41 48.51 17.35 27.89 48.46 18.08 28.57 46.94 16.03 29.18 46.98 16.85 30.09 48.04 16.00 28.12 49.22 15.14 28.58 2 0 13.71-999 ?-999 ?-999 ? CH3 ACY C 303 mALA^B 42 45.95 15.15 29.07 46.01 14.54 28.28 44.08 13.84 30.08 44.08 13.07 29.11 44.88 15.12 30.07 43.94 16.31 29.86 2 0 10.04-999 ?-999 ?-999 ? CH3 ACY C 303 mILE^B 43 43.40 13.60 31.20 43.55 14.28 31.92 41.35 12.90 32.20 41.40 13.98 32.79 42.54 12.44 31.36 43.24 11.25 32.06 3 0 6.52-999 ?-999 ?-999 ? CH3 ACY C 303 mGLY^B 44 40.31 12.10 32.24 40.40 11.25 31.73 37.88 12.08 32.25 37.86 11.04 31.59 39.13 12.47 33.01-999.99-999.99-999.99 1 0 3.70-999 ?-999 ?-999 ? CH3 ACY C 303 mALA^B 45 36.84 12.90 32.35 36.99 13.70 32.92 34.88 13.92 31.27 35.07 14.95 31.90 35.58 12.63 31.66 34.67 11.80 32.56 2 0 5.02-999 ?-999 ?-999 ? OXT ACY C 303 mVAL^B 46 34.06 13.84 30.23 34.01 12.93 29.82 31.82 14.65 29.67 31.45 13.48 29.57 33.31 14.99 29.74 33.79 15.41 28.35 3 0 8.40-999 ?-999 ?-999 ? OXT ACY C 303 mARG^B 47 30.98 15.68 29.72 31.44 16.57 29.81 29.07 15.49 28.20 28.04 14.89 27.87 29.53 15.52 29.66 28.86 16.67 30.40 2 0 10.54-999 ?-999 ?-999 ? OXT ACY C 303 mSER^B 48 29.82 16.16 27.33 30.61 16.62 27.74 30.75 16.68 25.19 31.73 17.07 25.83 29.50 16.20 25.91 28.36 17.17 25.63 2 0 13.39-999 ?-999 ?-999 ? OXT ACY C 303 mALA^B 49 30.73 16.66 23.86 29.89 16.33 23.44 31.62 17.27 21.66 30.59 16.82 21.15 31.90 17.11 23.14 33.05 16.11 23.34 2 0 15.00-999 ?-999 ?-999 ? ZN ZN B 402 mVAL^B 50 32.55 17.93 20.99 33.30 18.29 21.55 33.85 17.86 18.97 34.79 18.60 19.24 32.47 18.12 19.55 32.02 19.53 19.17 3 0 12.67-999 ?-999 ?-999 ? ZN ZN B 402 mILE^B 51 33.97 16.80 18.18 33.13 16.28 18.06 35.06 16.43 16.05 34.03 16.86 15.54 35.24 16.44 17.57 35.72 15.04 18.00 3 0 9.46-999 ?-999 ?-999 ? O ACY B 302 mGLY^B 52 36.06 15.92 15.34 36.85 15.60 15.86 37.20 15.35 13.22 38.23 15.17 13.88 35.95 15.87 13.89-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? O ACY B 302 mTYR^B 53 37.11 15.10 11.92 36.21 15.26 11.51 38.48 15.53 9.97 37.55 16.20 9.51 38.27 14.64 11.18 38.10 13.16 10.78 3 0 5.90-999 ?-999 ?-999 ? O ACY B 302 mTYR^B 54 39.71 15.57 9.46 40.37 14.97 9.92 40.01 15.67 6.99 40.75 14.71 6.79 40.03 16.41 8.33 41.42 17.03 8.54 3 0 -4.68-999 ?-999 ?-999 ? OXT ACY B 302s mASP^B 55 39.14 16.11 6.08 38.56 16.86 6.38 40.34 16.07 4.09 40.41 17.27 3.82 39.09 15.49 4.76 37.84 15.92 4.01 2 0 7.83-999 ?-999 ?-999 ? OXT ACY B 302 mGLN.B 56 41.32 15.21 3.83 41.12 14.27 4.07 42.53 16.04 1.77 43.48 16.60 1.23 42.59 15.65 3.24 43.64 14.56 3.47 2 0 7.64-999 ?-999 ?-999 ? OXT ACY B 302 mGLU.B 57 41.40 15.76 1.12 40.71 15.30 1.68 40.43 17.40 -0.43 40.90 18.35 -1.05 41.22 16.09 -0.29 40.47 14.98 -1.01 2 0 11.32-999 ?-999 ?-999 ? OXT ACY B 302 mLYS.B 58 39.24 17.42 0.16 38.98 16.57 0.61 39.02 19.70 0.97 38.67 20.88 0.85 38.40 18.61 0.11 36.99 18.28 0.62 2 0 12.09-999 ?-999 ?-999 ? OXT ACY B 302 mLYS.B 59 39.94 19.30 1.83 40.11 18.31 1.82 39.72 21.01 3.64 39.76 22.24 3.69 40.64 20.22 2.71 41.51 21.19 1.89 2 0 9.26-999 ?-999 ?-999 ? OXT ACY B 302 mGLU^B 60 38.89 20.28 4.38 38.94 19.29 4.20 37.68 19.87 6.44 37.73 18.65 6.22 37.99 20.89 5.35 36.70 21.40 4.68 2 0 9.00-999 ?-999 ?-999 ? OXT ACY B 302 mTYR^B 61 37.39 20.36 7.64 37.40 21.36 7.70 35.64 18.99 8.66 34.78 19.66 8.07 37.08 19.47 8.75 37.28 20.19 10.08 3 0 -7.66-999 ?-999 ?-999 ? O ACY B 302s mVAL^B 62 35.39 17.81 9.22 36.20 17.37 9.60 33.81 16.99 10.73 34.48 16.16 11.35 34.06 17.23 9.25 34.00 15.91 8.47 3 0 9.85-999 ?-999 ?-999 ? O ACY B 302 mLYS^B 63 32.86 17.72 11.30 32.38 18.33 10.68 31.58 16.52 13.12 30.78 16.06 12.30 32.57 17.61 12.73 32.06 18.96 13.25 2 0 10.73-999 ?-999 ?-999 ? O ACY B 302 mLYS^B 64 31.65 16.12 14.38 32.36 16.58 14.91 30.38 15.53 16.36 31.24 15.82 17.19 30.77 15.11 14.94 31.46 13.74 14.99 2 0 12.93-999 ?-999 ?-999 ? O ACY B 302 mGLU^B 65 29.08 15.58 16.63 28.48 15.34 15.87 28.37 14.73 18.78 27.89 13.72 18.28 28.61 15.96 17.95 27.33 16.77 17.83 2 0 15.66-999 ?-999 ?-999 ? O ACY B 302 mLEU^B 66 28.72 14.81 20.06 29.13 15.69 20.31 27.86 14.29 22.24 28.53 14.90 23.07 28.51 13.72 20.99 29.85 13.07 21.34 3 0 16.93-999 ?-999 ?-999 ? OXT ACY C 303 mMETB 67 26.55 14.10 22.36 26.13 13.59 21.61 25.53 13.49 24.51 24.37 13.22 24.85 25.83 14.60 23.52 24.54 15.30 23.07 2 0 16.53-999 ?-999 ?-999 ? OXT ACY C 303 mGLU.B 68 26.59 12.83 24.95 27.45 13.15 24.56 27.78 11.77 26.73 28.86 12.00 26.18 26.50 11.75 25.93 26.36 10.38 25.26 2 0 13.69-999 ?-999 ?-999 ? OXT ACY C 303 mPRO.B 69 27.68 11.55 28.05 26.75 11.39 28.37 29.89 10.55 28.35 29.52 9.46 27.92 28.86 11.54 28.91 28.30 11.09 30.25 3 0 9.92-999 ?-999 ?-999 ? OXT ACY C 303 mLEU^B 70 31.16 10.95 28.35 31.30 11.86 28.73 33.49 10.26 28.67 33.73 11.31 29.26 32.23 10.10 27.83 32.54 10.48 26.38 3 0 8.66-999 ?-999 ?-999 ? OXT ACY C 303 mGLU^B 71 34.29 9.20 28.71 33.95 8.40 28.22 36.57 9.80 28.45 36.45 9.60 27.25 35.56 9.22 29.43 36.02 7.80 29.78 2 0 -6.16-999 ?-999 ?-999 ? O ACY C 303s mILE^B 72 37.56 10.52 28.97 37.50 10.66 29.96 39.60 9.88 28.19 40.30 9.70 29.19 38.62 11.04 28.13 39.29 12.29 28.74 3 0 7.62-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU^B 73 39.62 9.07 27.15 38.99 9.32 26.42 41.92 8.34 26.80 42.90 7.70 27.22 40.50 7.91 27.11 39.99 6.93 26.06 3 0 8.64-999 ?-999 ?-999 ? ZN ZN C 403 mSER^B 74 42.03 9.44 26.06 41.16 9.85 25.80 43.13 11.44 25.19 42.24 11.72 24.40 43.31 10.01 25.68 43.96 9.18 24.57 2 0 10.86-999 ?-999 ?-999 ? ZN ZN C 403 mLEU^B 75 43.97 12.33 25.69 44.63 11.96 26.35 45.35 14.20 25.19 46.09 14.23 26.18 43.92 13.73 25.30 43.15 14.55 26.34 3 0 11.77-999 ?-999 ?-999 ? ZN ZN B 402 mSER^B 76 45.75 14.57 23.99 45.06 14.50 23.27 47.15 16.20 22.80 46.34 16.29 21.89 47.11 15.03 23.77 47.95 13.89 23.22 2 0 10.33-999 ?-999 ?-999 ? ZN ZN B 402 mGLY^B 77 48.11 17.09 23.00 48.73 16.91 23.77 49.35 19.15 22.41 50.26 18.83 23.19 48.21 18.22 22.11-999.99-999.99-999.99 1 0 8.70-999 ?-999 ?-999 ? ZN ZN B 402 mASN^B 78 49.31 20.32 21.79 48.52 20.45 21.19 49.79 22.73 21.92 48.67 22.97 21.46 50.35 21.31 21.98 51.42 21.13 20.90 2 0 10.24-999 ?-999 ?-999 ? ZN ZN B 402 mVAL^B 79 50.59 23.67 22.40 51.46 23.32 22.76 51.21 25.80 21.50 52.40 25.47 21.46 50.23 25.07 22.40 50.36 25.70 23.80 3 0 12.12-999 ?-999 ?-999 ? ZN ZN B 402 mSER^B 80 50.71 26.78 20.76 49.73 26.92 20.87 50.86 28.89 19.62 49.77 29.13 20.14 51.56 27.57 19.87 51.80 26.83 18.55 2 0 13.08-999 ?-999 ?-999 ? ZN ZN B 402 mMETB 81 51.48 29.76 18.82 52.36 29.44 18.46 50.11 31.09 17.22 50.58 30.63 16.17 50.89 31.05 18.53 51.97 32.14 18.51 2 0 15.02-999 ?-999 ?-999 ? ZN ZN B 402 mLYS^B 82 48.90 31.62 17.30 48.65 31.91 18.22 47.22 33.06 16.41 46.64 33.24 17.48 48.02 31.78 16.15 47.06 30.59 16.02 2 0 14.15-999 ?-999 ?-999 ? ZN ZN B 402 mASP.B 83 47.21 33.96 15.43 47.73 33.71 14.62 46.96 35.94 16.86 46.16 36.50 17.61 46.49 35.22 15.59 44.98 34.97 15.63 2 0 17.13-999 ?-999 ?-999 ? ZN ZN B 402 mSER.B 84 48.27 35.88 17.10 48.76 35.35 16.41 48.43 36.14 19.64 48.41 36.97 20.55 48.92 36.52 18.25 48.84 38.04 18.10 2 0 19.23-999 ?-999 ?-999 ? ZN ZN B 402 mLYS^B 85 48.05 34.88 19.83 48.10 34.30 19.02 47.72 32.92 21.25 47.54 32.20 20.26 47.60 34.43 21.14 46.15 34.87 21.39 2 0 17.82-999 ?-999 ?-999 ? ZN ZN B 402 mPRO^B 86 48.02 32.41 22.45 48.15 33.08 23.18 46.99 30.16 22.04 45.83 30.36 22.40 48.15 30.96 22.63 48.28 30.80 24.15 3 0 15.61-999 ?-999 ?-999 ? ZN ZN B 402 mPHE^B 87 47.33 29.26 21.12 48.31 29.21 20.93 46.53 26.95 20.72 47.63 26.43 20.57 46.33 28.44 20.44 46.40 28.69 18.95 3 0 11.99-999 ?-999 ?-999 ? ZN ZN B 402 mCYH^B 88 45.47 26.27 21.13 44.63 26.82 21.21 45.16 23.97 20.25 44.18 24.24 19.56 45.54 24.85 21.44 44.61 24.49 22.60 2 0 9.68-999 ?-999 ?-999 ? ZN ZN B 402 mHIS^B 89 45.96 22.93 20.02 46.75 22.89 20.63 45.65 20.64 19.75 46.68 20.13 20.17 45.69 21.95 18.98 46.83 21.89 17.96 3 0 6.04-999 ?-999 ?-999 ? ZN ZN B 402s mILE^B 90 44.45 20.10 19.92 43.70 20.59 19.47 43.53 17.77 19.99 42.55 18.01 19.31 44.29 18.88 20.69 43.55 19.19 22.01 3 0 6.27-999 ?-999 ?-999 ? ZN ZN B 402 mHIS^B 91 44.01 16.55 20.18 44.83 16.50 20.75 42.94 14.51 20.78 43.64 14.44 21.79 43.35 15.38 19.61 44.31 14.61 18.69 3 0 5.97-999 ?-999 ?-999 ? ZN ZN B 402s mVAL^B 92 41.80 13.84 20.65 41.33 13.96 19.78 40.68 11.72 21.30 40.41 11.49 20.12 41.31 13.01 21.74 40.23 13.72 22.58 3 0 9.42-999 ?-999 ?-999 ? ZN ZN B 402 mLEU^B 93 40.46 10.88 22.30 40.79 11.22 23.18 38.83 9.64 23.34 39.25 9.76 24.49 39.79 9.61 22.15 40.79 8.46 22.27 3 0 12.38-999 ?-999 ?-999 ? ZN ZN B 402 mLEU^B 94 37.54 9.59 23.04 37.34 9.53 22.06 35.66 8.37 23.95 35.49 7.83 22.86 36.51 9.61 24.08 35.60 10.84 23.91 3 0 11.28-999 ?-999 ?-999 ? O ACY C 303 mGLY^B 95 35.11 7.91 25.07 35.32 8.41 25.91 34.19 5.93 26.26 34.50 6.42 27.35 34.27 6.74 25.00-999.99-999.99-999.99 1 0 10.73-999 ?-999 ?-999 ? O ACY C 303 mLYS^B 96 33.79 4.68 26.11 33.58 4.43 25.16 33.59 2.33 26.67 32.85 2.06 25.72 33.66 3.75 27.22 32.40 4.09 28.03 2 0 9.74-999 ?-999 ?-999 ? O ACY C 303 mASP.B 97 34.39 1.44 27.26 34.92 1.82 28.02 34.86 -0.03 25.37 35.92 0.45 24.99 34.46 0.05 26.84 33.12 -0.65 27.05 2 0 11.88-999 ?-999 ?-999 ? O ACY C 303 mGLY.B 98 34.00 -0.63 24.55 33.17 -0.98 24.99 33.71 0.38 22.30 33.85 0.38 21.08 34.29 -0.76 23.14-999.99-999.99-999.99 1 0 15.21-999 ?-999 ?-999 ? O ACY C 303 mGLU^B 99 33.06 1.33 22.96 33.01 1.20 23.95 33.51 3.59 22.29 33.59 4.35 23.25 32.48 2.48 22.26 31.20 2.95 22.95 2 0 14.87-999 ?-999 ?-999 ? O ACY C 303 mVAL^B 100 34.31 3.68 21.24 34.15 3.01 20.51 35.23 5.63 19.99 34.94 5.20 18.87 35.35 4.69 21.19 36.75 4.05 21.18 3 0 14.54-999 ?-999 ?-999 ? O ACY C 303 mTYR^B 101 35.45 6.91 20.25 35.66 7.10 21.21 36.71 8.65 19.29 37.37 8.63 20.34 35.38 7.93 19.22 34.26 8.92 19.52 3 0 13.92-999 ?-999 ?-999 ? O ACY B 302 mGLY^B 102 37.13 9.27 18.20 36.52 9.21 17.40 38.49 11.03 17.13 37.79 10.96 16.12 38.39 9.98 18.21-999.99-999.99-999.99 1 0 10.43-999 ?-999 ?-999 ? O ACY B 302 mGLY^B 103 39.36 12.01 17.34 39.86 11.97 18.21 40.09 14.35 16.87 40.52 14.46 18.02 39.55 13.04 16.35-999.99-999.99-999.99 1 0 6.78-999 ?-999 ?-999 ? O ACY B 302 mHIS^B 104 40.07 15.34 15.99 39.73 15.07 15.09 39.47 17.19 17.31 38.27 17.07 17.08 40.51 16.68 16.30 40.47 17.52 15.03 3 0 4.33-999 ?-999 ?-999 ? ZN ZN B 402s mLEU^B 105 39.92 17.75 18.41 40.92 17.80 18.48 38.60 19.70 19.18 39.46 20.57 19.03 39.00 18.25 19.42 39.63 18.13 20.80 3 0 7.10-999 ?-999 ?-999 ? ZN ZN B 402 mPHE^B 106 37.30 19.96 19.15 36.71 19.16 19.27 36.30 21.90 20.27 36.55 23.07 20.59 36.80 21.33 18.95 35.68 21.36 17.91 3 0 9.07-999 ?-999 ?-999 ? ZN ZN B 402 mSER^B 107 35.60 21.08 21.05 35.47 20.17 20.67 34.59 20.35 23.15 34.24 19.31 22.60 35.09 21.53 22.34 33.94 22.51 22.14 2 0 12.38-999 ?-999 ?-999 ? ZN ZN B 402 mALA^B 108 34.54 20.53 24.47 34.87 21.42 24.78 33.69 20.08 26.71 34.46 20.84 27.30 34.05 19.49 25.36 35.10 18.39 25.53 2 0 14.39-999 ?-999 ?-999 ? OXT ACY C 303 mGLU^B 109 32.51 19.74 27.19 31.96 19.15 26.60 32.70 19.30 29.53 32.52 18.09 29.49 32.06 20.22 28.50 30.55 20.14 28.59 2 0 13.35-999 ?-999 ?-999 ? OXT ACY C 303 mVAL^B 110 33.43 19.89 30.47 33.47 20.88 30.38 33.22 18.54 32.61 32.31 19.21 33.11 34.11 19.13 31.51 35.15 20.03 32.20 3 0 10.53-999 ?-999 ?-999 ? OXT ACY C 303 mPHE^B 111 33.48 17.28 32.98 34.19 16.83 32.44 33.82 16.71 35.19 33.59 17.26 36.27 32.77 16.64 34.08 32.44 15.18 33.80 3 0 7.84-999 ?-999 ?-999 ? OXT ACY C 303 mALA^B 112 34.99 16.14 34.89 34.99 15.71 33.98 37.36 15.98 34.88 37.47 15.00 34.14 36.15 16.15 35.78 36.07 14.99 36.78 2 0 6.46-999 ?-999 ?-999 ? CH3 ACY C 303 mCYH^B 113 38.28 16.95 34.92 38.08 17.69 35.57 40.75 17.34 34.75 40.80 18.40 35.39 39.46 16.89 34.07 39.22 17.72 32.81 2 0 7.12-999 ?-999 ?-999 ? CH3 ACY C 303 mGLU^B 114 41.79 16.53 34.61 41.59 15.71 34.07 44.03 16.98 33.99 44.27 16.04 33.23 43.10 16.81 35.18 43.52 15.65 36.09 2 0 8.31-999 ?-999 ?-999 ? CH3 ACY C 303 mVAL^B 115 44.56 18.19 33.84 44.30 18.84 34.55 46.88 18.70 33.11 47.17 19.34 34.12 45.42 18.51 32.72 44.94 19.81 32.02 3 0 11.46-999 ?-999 ?-999 ? CH3 ACY C 303 mPHE^B 116 47.78 18.14 32.31 47.42 17.60 31.56 49.69 19.31 31.52 49.48 19.10 30.33 49.21 18.32 32.57 50.00 17.02 32.42 3 0 14.05-999 ?-999 ?-999 ? CH3 ACY C 303 mVAL^B 117 50.32 20.38 31.97 50.42 20.45 32.96 52.32 21.52 31.19 52.81 21.84 32.28 50.83 21.36 31.02 50.14 22.72 31.22 3 0 17.52-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU^B 118 53.05 21.29 30.11 52.52 21.02 29.31 54.84 22.59 29.22 54.90 22.44 28.00 54.50 21.42 30.13 55.15 20.14 29.59 3 0 19.08-999 ?-999 ?-999 ? ZN ZN B 402 mPRO^B 119 55.04 23.78 29.81 54.93 23.80 30.80 56.76 24.79 28.37 57.65 24.18 28.97 55.37 24.95 28.99 55.30 26.10 29.99 3 0 19.57-999 ?-999 ?-999 ? ZN ZN B 402 mLEU.B 120 56.93 25.33 27.18 56.13 25.80 26.80 58.77 26.65 26.28 58.16 27.48 25.60 58.21 25.25 26.49 58.04 24.53 25.15 3 0 19.83-999 ?-999 ?-999 ? ZN ZN B 402 mSER.B 121 59.93 26.90 26.88 60.30 26.13 27.40 61.47 28.26 25.52 62.46 27.53 25.40 60.59 28.19 26.77 61.44 28.45 28.02 2 0 22.86-999 ?-999 ?-999 ? ZN ZN B 402 mGLY.B 122 61.10 29.16 24.61 60.29 29.68 24.85 60.97 30.05 22.39 59.89 30.52 22.75 61.85 29.33 23.38-999.99-999.99-999.99 1 0 22.74-999 ?-999 ?-999 ? ZN ZN B 402 mGLU.B 123 61.41 30.14 21.14 62.30 29.72 20.97 59.38 29.97 19.85 59.49 28.84 19.39 60.61 30.81 20.13 61.43 31.01 18.85 2 0 21.35-999 ?-999 ?-999 ? CH3 ACY B 302 mALA.B 124 58.22 30.53 20.16 58.28 31.45 20.54 56.62 29.71 18.46 56.74 30.67 17.71 56.96 29.83 19.95 55.83 30.57 20.68 2 0 18.14-999 ?-999 ?-999 ? ZN ZN B 402 mPRO.B 125 56.21 28.51 18.02 56.15 27.78 18.70 54.58 29.11 16.30 53.67 29.17 17.13 55.87 28.35 16.60 55.72 26.84 16.45 3 0 15.34-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU.B 126 54.52 29.69 15.11 55.34 29.57 14.55 52.66 29.68 13.56 53.31 29.17 12.65 53.36 30.45 14.67 53.78 31.82 14.15 2 0 15.03-999 ?-999 ?-999 ? CH3 ACY B 302 mARG^B 127 51.33 29.62 13.64 50.94 30.10 14.42 50.13 29.82 11.48 49.53 30.88 11.69 50.55 28.91 12.63 49.31 28.29 13.27 2 0 12.19-999 ?-999 ?-999 ? CH3 ACY B 302 mALA^B 128 50.47 29.40 10.27 50.97 28.54 10.25 49.49 29.20 8.07 49.77 27.99 8.09 50.12 30.16 9.07 51.36 30.82 8.47 2 0 13.58-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE^B 129 48.64 29.72 7.20 48.49 30.71 7.28 49.03 28.17 5.34 49.99 28.77 4.88 47.99 28.88 6.21 47.08 29.72 5.32 3 0 12.92-999 ?-999 ?-999 ? CH3 ACY B 302 mASP.B 130 48.82 26.87 5.15 48.00 26.51 5.61 48.90 25.52 3.14 47.96 24.75 3.31 49.70 26.06 4.33 50.25 24.89 5.15 2 0 12.25-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU.B 131 49.28 25.95 1.94 50.07 26.56 1.97 48.48 24.04 0.51 47.43 23.53 0.13 48.60 25.56 0.70 49.35 26.17 -0.49 2 0 13.94-999 ?-999 ?-999 ? OXT ACY B 302 mGLN.B 132 49.57 23.33 0.77 50.34 23.88 1.09 48.54 21.10 1.36 47.91 20.21 0.79 49.62 21.88 0.61 51.00 21.38 1.04 2 0 12.50-999 ?-999 ?-999 ? OXT ACY B 302 mTHR.B 133 48.31 21.43 2.62 48.86 22.19 2.96 46.00 21.45 3.66 44.97 20.83 3.90 47.32 20.70 3.42 47.90 20.33 4.80 2 0 8.79-999 ?-999 ?-999 ? OXT ACY B 302 mGLY.B 134 46.05 22.77 3.59 46.94 23.16 3.38 44.71 23.88 5.31 43.75 24.53 5.72 44.85 23.56 3.83-999.99-999.99-999.99 1 0 9.56-999 ?-999 ?-999 ? OXT ACY B 302 mLEU.B 135 45.66 23.40 6.11 46.36 22.86 5.65 46.53 24.85 7.85 47.20 25.38 6.97 45.64 23.65 7.55 46.21 22.47 8.36 3 0 7.59-999 ?-999 ?-999 ? CH3 ACY B 302 mPHE^B 136 46.51 25.27 9.11 45.88 24.78 9.70 48.48 25.68 10.30 48.32 25.29 11.46 47.35 26.37 9.55 46.58 27.31 10.47 3 0 9.20-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU^B 137 49.62 25.51 9.62 49.59 25.88 8.70 51.86 25.80 10.67 51.84 26.99 10.35 50.78 24.84 10.19 51.37 23.87 9.17 3 0 9.03-999 ?-999 ?-999 ? CH3 ACY B 302 mTRP^B 138 52.81 25.29 11.44 52.73 24.30 11.61 54.82 26.67 10.92 55.13 26.00 9.93 53.88 26.12 11.98 54.67 25.36 13.04 3 0 11.77-999 ?-999 ?-999 ? CH3 ACY B 302 mLEU.B 139 55.30 27.88 11.15 55.00 28.30 12.01 57.54 28.87 10.83 58.57 28.34 10.42 56.20 28.53 10.21 55.54 29.80 9.69 3 0 15.25-999 ?-999 ?-999 ? CH3 ACY B 302 mGLU.B 140 57.52 29.74 11.83 56.61 30.07 12.08 58.45 31.03 13.73 58.94 30.66 14.83 58.75 30.18 12.49 59.60 30.97 11.49 2 0 18.08-999 ?-999 ?-999 ? CH3 ACY B 302 mMETC 1 38.97 27.28 38.94 38.30 27.94 39.27 41.14 26.18 39.42 41.65 27.19 39.92 39.98 26.30 38.44 40.50 26.74 37.07 2 0 16.57-999 ?-999 ?-999 ? CH3 ACY C 303 mLYS^C 2 41.55 24.95 39.70 41.04 24.23 39.23 43.96 24.57 39.84 44.04 23.84 38.85 42.66 24.69 40.62 42.40 23.40 41.40 2 0 16.06-999 ?-999 ?-999 ? CH3 ACY C 303 mVAL^C 3 44.99 25.27 40.30 44.80 25.80 41.13 47.41 24.81 40.54 47.60 25.36 41.62 46.28 25.27 39.63 46.63 26.68 39.11 3 0 17.64-999 ?-999 ?-999 ? CH3 ACY C 303 mPHE^C 4 48.15 23.80 40.10 47.87 23.43 39.21 50.55 23.50 40.06 50.68 22.97 38.96 49.29 23.29 40.87 49.11 21.81 41.17 3 0 17.98-999 ?-999 ?-999 ? CH3 ACY C 303 mGLU^C 5 51.48 24.28 40.61 51.24 24.62 41.52 53.87 23.69 40.37 53.98 23.34 41.55 52.72 24.59 39.92 53.10 26.05 40.15 2 0 20.93-999 ?-999 ?-999 ? CH3 ACY C 303 mPHE^C 6 54.73 23.34 39.41 54.52 23.71 38.51 57.10 22.83 38.83 57.06 23.70 37.96 55.88 22.47 39.68 55.54 21.01 39.38 3 0 21.91-999 ?-999 ?-999 ? CH3 ACY C 303 mGLU^C 7 58.20 22.13 39.10 58.09 21.50 39.87 59.79 20.85 37.91 59.48 19.89 38.62 59.45 22.27 38.35 60.58 22.80 39.23 2 0 24.53-999 ?-999 ?-999 ? ZN ZN C 403 mVAL.C 8 60.39 20.71 36.74 60.54 21.56 36.24 62.30 19.31 36.30 62.99 20.32 36.17 60.78 19.39 36.25 60.30 19.17 34.80 3 0 24.00-999 ?-999 ?-999 ? ZN ZN C 403 mGLY.C 9 62.83 18.10 36.50 62.17 17.36 36.60 64.68 16.53 36.18 65.48 16.34 35.26 64.27 17.93 36.57-999.99-999.99-999.99 1 0 26.55-999 ?-999 ?-999 ? ZN ZN C 403 mLYS^C 10 64.14 15.54 36.89 63.52 15.84 37.61 63.48 13.53 35.63 62.41 14.07 35.35 64.45 14.14 36.62 64.41 13.31 37.90 2 0 24.53-999 ?-999 ?-999 ? CH3 ACY A 301 mGLY^C 11 63.87 12.37 35.11 64.77 12.05 35.43 63.38 10.17 34.37 64.51 9.82 34.68 63.05 11.63 34.17-999.99-999.99-999.99 1 0 20.78-999 ?-999 ?-999 ? CH3 ACY A 301 mPHE^C 12 62.40 9.30 34.20 61.52 9.71 33.93 61.96 7.05 33.30 60.86 7.37 32.84 62.62 7.88 34.39 62.03 7.43 35.73 3 0 18.12-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU^C 13 62.65 6.01 32.87 63.56 5.91 33.28 62.14 3.77 32.65 63.17 3.40 33.19 62.09 5.09 31.89 62.95 5.03 30.63 3 0 14.54-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU^C 14 61.02 3.06 32.71 60.23 3.46 32.24 60.61 0.63 32.58 59.79 0.77 31.67 61.01 1.80 33.44 60.03 1.85 34.62 3 0 13.45-999 ?-999 ?-999 ? CH3 ACY A 301 mARG^C 15 61.22 -0.52 32.86 61.92 -0.45 33.57 60.19 -2.57 33.27 60.85 -3.03 34.19 60.87 -1.76 32.17 62.12 -2.50 31.68 2 0 11.24-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU.C 16 58.87 -2.70 33.18 58.46 -2.25 32.39 58.30 -4.95 34.09 58.66 -5.48 33.03 58.10 -3.45 34.18 56.61 -3.13 34.03 3 0 11.86-999 ?-999 ?-999 ? CH3 ACY A 301 mASP.C 17 58.07 -5.65 35.19 57.78 -5.09 35.97 57.04 -7.85 34.65 55.88 -7.49 34.88 58.22 -7.10 35.24 58.42 -7.59 36.68 2 0 13.33-999 ?-999 ?-999 ? CH3 ACY A 301 mTYR.C 18 57.34 -8.90 33.90 58.32 -9.06 33.80 55.48 -10.42 34.36 55.98 -10.77 35.43 56.33 -9.74 33.28 57.02 -10.78 32.40 3 0 12.20-999 ?-999 ?-999 ? CH3 ACY A 301 mGLY.C 19 54.19 -10.59 34.07 53.91 -10.23 33.18 52.88 -10.52 36.28 52.19 -11.10 37.11 53.29 -11.25 35.01-999.99-999.99-999.99 1 0 14.35-999 ?-999 ?-999 ? OXT ACY A 301 mLYS.C 20 53.28 -9.26 36.44 53.83 -8.90 35.68 51.97 -7.37 37.26 51.89 -6.99 36.10 52.92 -8.50 37.63 54.19 -7.91 38.28 2 0 15.85-999 ?-999 ?-999 ? CH3 ACY A 301 mASP~C 21 51.25 -6.81 38.24 51.41 -7.19 39.15 51.03 -4.45 37.51 52.01 -4.03 38.11 50.32 -5.73 37.94 49.43 -5.41 39.14 2 0 16.15-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU~C 22 50.52 -3.84 36.45 49.71 -4.28 36.06 51.04 -1.48 36.94 52.06 -0.89 37.30 51.12 -2.62 35.92 50.41 -2.25 34.62 3 0 13.92-999 ?-999 ?-999 ? CH3 ACY A 301 mVAL~C 23 49.83 -1.19 37.42 49.09 -1.75 37.07 50.46 -0.33 39.67 51.10 0.59 40.16 49.65 -0.12 38.39 48.17 0.05 38.78 3 0 13.16-999 ?-999 ?-999 ? ZN ZN C 403 mARG~C 24 50.44 -1.55 40.20 49.88 -2.22 39.70 52.67 -1.59 41.29 53.30 -1.06 42.21 51.18 -1.84 41.42 50.94 -3.28 41.88 2 0 16.20-999 ?-999 ?-999 ? ZN ZN C 403 mGLN~C 25 53.26 -1.97 40.15 52.65 -2.38 39.48 55.05 -0.30 39.94 56.04 0.11 40.54 54.69 -1.77 39.97 55.17 -2.44 38.68 2 0 17.42-999 ?-999 ?-999 ? CH3 ACY A 301 mILE~C 26 54.26 0.50 39.24 53.49 0.06 38.78 54.47 2.52 40.59 55.36 3.26 41.01 54.54 1.93 39.19 53.55 2.65 38.24 3 0 16.46-999 ?-999 ?-999 ? ZN ZN C 403 mGLU~C 27 53.43 2.17 41.33 52.79 1.54 40.88 54.42 2.26 43.59 54.81 3.00 44.49 53.27 2.68 42.68 51.92 2.23 43.27 2 0 16.20-999 ?-999 ?-999 ? ZN ZN C 403 mGLU~C 28 54.98 1.07 43.36 54.58 0.55 42.61 57.31 1.48 43.83 58.08 1.87 44.71 56.11 0.62 44.17 56.42 -0.86 43.90 2 0 19.93-999 ?-999 ?-999 ? ZN ZN C 403 mPHE~C 29 57.47 1.80 42.55 56.78 1.41 41.94 58.42 4.02 42.77 59.38 4.58 43.30 58.56 2.64 42.12 58.55 2.79 40.60 3 0 20.68-999 ?-999 ?-999 ? ZN ZN C 403 mLEU~C 30 57.21 4.57 42.72 56.52 4.01 42.27 57.29 5.97 44.78 57.90 6.95 45.24 56.95 5.90 43.29 55.48 6.28 43.08 3 0 19.00-999 ?-999 ?-999 ? ZN ZN C 403 mGLU~C 31 56.89 4.95 45.53 56.40 4.24 45.01 58.65 4.85 47.24 59.13 5.53 48.15 57.15 4.88 46.96 56.49 3.63 47.56 2 0 21.04-999 ?-999 ?-999 ? ZN ZN C 403 mGLU~C 32 59.37 4.07 46.44 58.82 3.60 45.75 61.54 5.26 46.36 62.48 5.58 47.09 60.81 3.94 46.58 61.31 2.89 45.57 2 0 24.13-999 ?-999 ?-999 ? ZN ZN C 403 mLYS~C 33 61.11 6.03 45.37 60.33 5.66 44.86 61.13 8.47 45.85 61.69 9.57 45.88 61.75 7.32 45.07 61.67 7.62 43.58 2 0 24.01-999 ?-999 ?-999 ? ZN ZN C 403 mGLY~C 34 59.98 8.23 46.48 59.63 7.30 46.40 58.76 10.34 46.26 58.85 11.54 46.51 59.34 9.31 47.21-999.99-999.99-999.99 1 0 22.83-999 ?-999 ?-999 ? ZN ZN C 403 mILE.C 35 58.18 9.87 45.16 58.21 8.87 45.08 56.10 10.89 44.53 55.37 9.90 44.53 57.57 10.75 44.17 57.65 10.17 42.74 3 0 20.00-999 ?-999 ?-999 ? ZN ZN C 403 mHIS.C 36 55.66 12.11 44.83 56.36 12.82 44.76 53.43 13.02 44.12 52.21 13.06 44.23 54.28 12.36 45.21 54.25 13.24 46.47 3 0 17.97-999 ?-999 ?-999 ? ZN ZN C 403 mALA.C 37 54.08 13.52 43.08 55.07 13.40 43.13 54.17 13.89 40.69 55.39 14.04 40.67 53.39 14.17 41.97 53.32 15.68 42.22 2 0 16.30-999 ?-999 ?-999 ? ZN ZN C 403 mALA^C 38 53.47 13.50 39.63 52.49 13.43 39.78 53.17 13.01 37.20 51.96 12.89 37.38 54.13 13.22 38.37 55.01 11.98 38.52 2 0 15.61-999 ?-999 ?-999 ? ZN ZN C 403 mHIS^C 39 53.73 13.00 36.00 54.72 13.17 36.00 53.41 11.39 34.32 54.61 11.10 34.32 52.96 12.76 34.79 53.26 13.79 33.71 3 0 14.15-999 ?-999 ?-999 ? ZN ZN C 403 mILE^C 40 52.47 10.55 33.92 51.54 10.92 33.94 52.35 8.83 32.09 51.27 9.21 31.65 52.79 9.19 33.50 52.14 8.16 34.43 3 0 13.37-999 ?-999 ?-999 ? ZN ZN C 403 mSER^C 41 53.19 8.05 31.41 54.02 7.80 31.91 53.51 6.22 29.84 54.52 5.89 30.47 52.91 7.61 30.06 53.52 8.61 29.08 2 0 13.80-999 ?-999 ?-999 ? CH3 ACY A 301 mALA^C 42 52.91 5.41 28.97 52.09 5.79 28.54 52.90 3.40 27.45 51.85 3.77 26.94 53.45 4.08 28.70 53.24 3.17 29.91 2 0 10.08-999 ?-999 ?-999 ? CH3 ACY A 301 mILE^C 43 53.63 2.40 26.97 54.48 2.24 27.47 53.72 0.20 26.04 54.56 -0.04 26.90 53.21 1.62 25.82 53.79 2.15 24.48 3 0 6.59-999 ?-999 ?-999 ? CH3 ACY A 301 mGLY^C 44 53.22 -0.74 25.25 52.55 -0.43 24.58 52.47 -3.04 25.22 51.65 -2.82 24.33 53.65 -2.11 25.41-999.99-999.99-999.99 1 0 -3.58-999 ?-999 ?-999 ? CH3 ACY A 301s mALA^C 45 52.39 -4.08 26.04 53.12 -4.14 26.72 51.02 -5.66 27.31 51.89 -5.71 28.17 51.30 -5.04 25.95 51.66 -6.13 24.93 2 0 5.26-999 ?-999 ?-999 ? CH3 ACY A 301 mVAL^C 46 49.79 -6.13 27.49 49.20 -6.02 26.69 48.71 -8.10 28.42 48.23 -8.33 27.31 49.35 -6.75 28.73 48.31 -5.86 29.45 3 0 8.76-999 ?-999 ?-999 ? OXT ACY A 301 mARG^C 47 48.69 -8.99 29.41 49.11 -8.67 30.26 46.60 -10.30 29.59 45.84 -11.17 29.16 48.10 -10.32 29.25 48.82 -11.33 30.15 2 0 10.83-999 ?-999 ?-999 ? OXT ACY A 301 mSER^C 48 46.20 -9.31 30.38 46.94 -8.70 30.67 44.67 -7.82 31.50 45.67 -7.19 31.83 44.80 -9.14 30.77 44.33 -10.27 31.69 2 0 13.67-999 ?-999 ?-999 ? OXT ACY A 301 mALA^C 49 43.45 -7.40 31.77 42.70 -8.00 31.47 41.87 -5.95 32.97 40.97 -6.74 32.69 43.28 -6.14 32.46 43.64 -5.00 31.52 2 0 14.97-999 ?-999 ?-999 ? ZN ZN C 403 mVAL^C 50 41.70 -4.89 33.76 42.53 -4.38 33.94 40.27 -3.02 34.13 41.02 -2.26 34.72 40.40 -4.53 34.29 40.26 -4.90 35.78 3 0 12.65-999 ?-999 ?-999 ? ZN ZN C 403 mILE^C 51 39.32 -2.60 33.30 38.79 -3.33 32.87 37.67 -0.84 33.46 36.95 -1.68 34.00 39.10 -1.18 33.07 39.29 -0.81 31.58 3 0 9.58-999 ?-999 ?-999 ? O ACY C 303 mGLY^C 52 37.25 0.38 33.19 37.91 0.99 32.75 35.58 2.19 33.17 36.47 2.95 32.80 35.89 0.76 33.53-999.99-999.99-999.99 1 0 7.54-999 ?-999 ?-999 ? O ACY C 303 mTYR^C 53 34.31 2.55 33.25 33.68 1.82 33.53 33.11 4.42 34.15 32.65 3.63 34.98 33.91 3.91 32.96 33.11 3.96 31.65 3 0 5.75-999 ?-999 ?-999 ? O ACY C 303 mTYR^C 54 32.98 5.73 34.25 33.40 6.26 33.51 30.86 6.81 34.99 30.69 7.64 34.09 32.26 6.33 35.36 33.08 7.51 35.90 3 0 -4.88-999 ?-999 ?-999 ? OXT ACY C 303s mASP^C 55 29.86 6.26 35.67 30.14 5.57 36.34 28.41 8.02 36.13 28.53 8.10 37.35 28.48 6.67 35.43 27.52 5.68 36.09 2 0 7.95-999 ?-999 ?-999 ? OXT ACY C 303 mGLN.C 56 28.23 9.08 35.35 28.12 8.87 34.37 26.92 10.78 36.64 26.86 11.80 37.32 28.20 10.43 35.89 28.48 11.43 34.76 2 0 7.70-999 ?-999 ?-999 ? OXT ACY C 303 mGLU.C 57 25.90 9.94 36.52 26.09 9.15 35.93 24.56 9.37 38.51 24.27 9.93 39.56 24.63 10.16 37.20 23.47 9.76 36.29 2 0 11.35-999 ?-999 ?-999 ? OXT ACY C 303 mLYS.C 58 24.81 8.07 38.43 25.01 7.74 37.51 26.02 7.45 40.46 26.10 6.99 41.60 24.77 7.22 39.61 24.69 5.74 39.22 2 0 12.01-999 ?-999 ?-999 ? OXT ACY C 303 mLYS.C 59 26.99 8.15 39.88 26.79 8.44 38.95 28.97 7.19 41.03 29.38 7.07 42.18 28.23 8.45 40.58 27.95 9.35 41.80 2 0 9.15-999 ?-999 ?-999 ? OXT ACY C 303 mGLU^C 60 29.13 6.24 40.11 28.72 6.45 39.22 30.52 4.44 39.17 30.07 4.66 38.04 29.85 5.01 40.42 28.91 3.97 41.04 2 0 8.93-999 ?-999 ?-999 ? OXT ACY C 303 mTYR^C 61 31.61 3.71 39.39 31.88 3.63 40.35 31.67 1.82 37.83 30.99 1.16 38.62 32.34 3.11 38.28 33.79 2.81 38.69 3 0 7.58-999 ?-999 ?-999 ? O ACY C 303s mVAL^C 62 31.85 1.50 36.56 32.39 2.16 36.05 32.53 -0.35 35.32 33.06 0.20 34.36 31.31 0.28 35.98 30.24 0.59 34.92 3 0 9.77-999 ?-999 ?-999 ? O ACY C 303 mLYS^C 63 32.98 -1.48 35.83 32.47 -1.85 36.60 33.94 -3.24 34.29 32.88 -3.87 34.27 34.17 -2.10 35.26 35.15 -2.51 36.36 2 0 10.55-999 ?-999 ?-999 ? O ACY C 303 mLYS^C 64 34.96 -3.48 33.47 35.74 -2.88 33.61 36.19 -5.36 32.56 37.29 -4.84 32.72 34.92 -4.52 32.46 34.84 -3.87 31.08 2 0 13.02-999 ?-999 ?-999 ? O ACY C 303 mGLU^C 65 36.03 -6.68 32.49 35.09 -6.98 32.37 37.58 -7.97 31.17 36.73 -8.24 30.33 37.17 -7.57 32.57 36.82 -8.82 33.38 2 0 15.78-999 ?-999 ?-999 ? O ACY C 303 mLEU^C 66 38.88 -7.99 30.92 39.45 -7.71 31.70 40.49 -9.42 29.86 41.60 -9.09 30.27 39.41 -8.38 29.62 40.00 -7.16 28.90 3 0 17.24-999 ?-999 ?-999 ? OXT ACY A 301 mMETC 67 40.15 -10.68 29.63 39.21 -10.81 29.31 41.63 -12.28 28.50 41.53 -13.46 28.16 41.08 -11.78 29.82 40.41 -12.91 30.59 2 0 16.75-999 ?-999 ?-999 ? OXT ACY A 301 mGLU.C 68 42.20 -11.35 27.74 42.17 -10.43 28.14 43.98 -10.69 26.31 43.94 -9.55 26.78 42.81 -11.64 26.46 41.83 -11.40 25.30 2 0 13.87-999 ?-999 ?-999 ? OXT ACY A 301 mPRO.C 69 45.06 -11.16 25.69 45.00 -12.11 25.37 45.88 -9.10 24.63 45.21 -9.26 23.61 46.23 -10.29 25.51 47.24 -11.22 24.85 3 0 10.11-999 ?-999 ?-999 ? OXT ACY A 301 mLEU^C 70 46.31 -7.91 25.03 46.81 -7.92 25.90 47.29 -5.81 24.24 48.13 -5.89 25.13 46.06 -6.70 24.25 44.90 -5.86 24.82 3 0 8.88-999 ?-999 ?-999 ? OXT ACY A 301 mGLU^C 71 47.38 -4.96 23.23 46.64 -5.03 22.56 48.04 -2.81 23.95 46.85 -2.51 24.03 48.48 -4.01 23.13 48.66 -3.54 21.69 2 0 -6.20-999 ?-999 ?-999 ? O ACY A 301s mILE^C 72 49.00 -2.14 24.58 49.92 -2.53 24.49 48.77 0.10 24.19 49.85 0.54 23.82 48.69 -0.93 25.31 49.75 -0.61 26.38 3 0 7.62-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU^C 73 47.62 0.45 23.63 46.81 0.01 24.01 47.91 2.82 23.03 48.54 3.62 22.32 47.59 1.42 22.53 46.22 1.38 21.87 3 0 8.68-999 ?-999 ?-999 ? ZN ZN A 401 mSER^C 74 47.49 3.10 24.26 47.01 2.34 24.71 47.56 4.26 26.40 46.62 3.64 26.89 47.72 4.39 24.89 46.71 5.42 24.36 2 0 10.88-999 ?-999 ?-999 ? ZN ZN A 401 mLEU^C 75 48.49 4.85 27.14 49.22 5.29 26.61 48.95 6.18 29.07 50.09 6.56 28.80 48.44 4.83 28.59 49.29 3.68 29.16 3 0 11.75-999 ?-999 ?-999 ? ZN ZN C 403 mSER^C 76 48.10 6.91 29.76 47.21 6.47 29.92 47.82 8.50 31.60 46.78 7.95 31.93 48.45 8.23 30.24 47.97 9.27 29.24 2 0 10.36-999 ?-999 ?-999 ? ZN ZN C 403 mGLY^C 77 48.45 9.36 32.39 49.30 9.75 32.03 48.78 10.50 34.56 49.74 11.12 34.10 47.89 9.66 33.69-999.99-999.99-999.99 1 0 8.64-999 ?-999 ?-999 ? ZN ZN C 403 mASN^C 78 48.47 10.53 35.85 47.69 9.97 36.12 49.38 10.69 38.14 48.69 9.72 38.46 49.26 11.33 36.76 48.61 12.71 36.89 2 0 10.21-999 ?-999 ?-999 ? ZN ZN C 403 mVAL^C 79 50.27 11.26 38.94 50.77 12.02 38.52 50.15 11.97 41.23 50.41 13.13 40.92 50.50 10.81 40.31 51.98 10.44 40.55 3 0 12.10-999 ?-999 ?-999 ? ZN ZN C 403 mSER^C 80 49.55 11.64 42.37 49.37 10.66 42.48 49.02 11.95 44.70 49.19 10.73 44.79 49.18 12.65 43.35 47.89 13.36 42.94 2 0 13.06-999 ?-999 ?-999 ? ZN ZN C 403 mMETC 81 48.70 12.71 45.74 48.57 13.68 45.53 47.11 11.77 47.45 46.19 12.58 47.31 48.54 12.12 47.06 49.15 13.04 48.12 2 0 14.99-999 ?-999 ?-999 ? ZN ZN C 403 mLYS^C 82 46.94 10.54 47.92 47.78 10.00 47.94 45.93 9.08 49.55 46.74 8.16 49.44 45.66 10.03 48.38 44.94 9.26 47.26 2 0 14.16-999 ?-999 ?-999 ? ZN ZN C 403 mASP.C 83 45.25 9.32 50.67 44.63 10.10 50.62 46.90 8.38 52.26 47.40 7.29 52.55 45.43 8.48 51.85 44.86 7.08 51.60 2 0 17.15-999 ?-999 ?-999 ? ZN ZN C 403 mSER.C 84 47.58 9.52 52.26 47.05 10.31 51.95 50.04 8.93 51.80 51.16 8.72 52.25 48.98 9.60 52.68 49.12 9.06 54.10 2 0 19.43-999 ?-999 ?-999 ? ZN ZN C 403 mLYS^C 85 49.71 8.60 50.56 48.77 8.82 50.28 50.46 8.18 48.21 49.33 8.43 47.77 50.70 7.96 49.70 50.74 6.46 50.00 2 0 17.82-999 ?-999 ?-999 ? ZN ZN C 403 mPRO^C 86 51.53 8.10 47.40 52.39 7.90 47.85 50.28 7.45 45.34 50.25 6.23 45.51 51.39 8.31 45.95 52.78 7.98 45.41 3 0 15.57-999 ?-999 ?-999 ? ZN ZN C 403 mPHE^C 87 49.37 8.10 44.63 49.52 9.09 44.56 48.21 7.64 42.50 48.24 8.77 42.03 48.24 7.42 44.01 46.95 7.93 44.63 3 0 11.96-999 ?-999 ?-999 ? ZN ZN C 403 mCYH^C 88 48.12 6.55 41.75 48.08 5.69 42.26 46.67 6.72 39.73 45.78 5.96 40.13 48.08 6.63 40.29 48.78 5.41 39.66 2 0 9.70-999 ?-999 ?-999 ? ZN ZN C 403 mHIS^C 89 46.48 7.66 38.81 47.27 8.24 38.64 45.61 7.63 36.68 46.31 8.46 36.12 45.21 7.82 38.13 44.63 9.23 38.30 3 0 6.06-999 ?-999 ?-999 ? ZN ZN C 403s mILE^C 90 45.17 6.53 36.08 44.57 5.96 36.64 44.43 5.82 33.81 43.54 5.07 34.20 45.57 6.22 34.72 46.60 5.07 34.71 3 0 6.26-999 ?-999 ?-999 ? ZN ZN C 403 mHIS^C 91 44.47 6.32 32.58 45.23 6.95 32.40 44.19 5.26 30.45 45.33 5.59 30.12 43.47 5.97 31.58 42.74 7.22 31.06 3 0 5.98-999 ?-999 ?-999 ? ZN ZN C 403s mVAL^C 92 43.53 4.26 29.86 42.62 4.08 30.22 43.25 3.18 27.63 42.03 3.34 27.68 44.15 3.51 28.78 44.72 2.15 29.26 3 0 9.41-999 ?-999 ?-999 ? ZN ZN C 403 mLEU^C 93 43.90 2.71 26.58 44.89 2.70 26.70 44.04 0.95 25.10 45.27 0.96 24.97 43.26 2.24 25.37 43.44 3.27 24.24 3 0 12.38-999 ?-999 ?-999 ? ZN ZN C 403 mLEU^C 94 43.33 -0.17 25.11 42.35 -0.02 25.28 43.22 -2.13 23.74 42.03 -1.90 23.52 43.94 -1.47 24.89 43.78 -2.37 26.11 3 0 11.37-999 ?-999 ?-999 ? O ACY A 301 mGLY^C 95 43.93 -2.97 23.00 44.89 -3.07 23.27 44.28 -4.06 20.81 45.49 -4.10 21.04 43.31 -3.65 21.89-999.99-999.99-999.99 1 0 10.92-999 ?-999 ?-999 ? O ACY A 301 mLYS^C 96 43.74 -4.36 19.64 42.74 -4.28 19.62 43.66 -4.57 17.26 42.47 -4.92 17.26 44.52 -4.76 18.49 44.94 -6.23 18.63 2 0 9.87-999 ?-999 ?-999 ? O ACY A 301 mASP.C 97 44.25 -3.98 16.22 45.21 -3.76 16.36 42.31 -2.85 15.28 42.42 -1.83 15.95 43.53 -3.70 14.98 43.11 -5.01 14.30 2 0 12.01-999 ?-999 ?-999 ? O ACY A 301 mGLY.C 98 41.15 -3.29 14.80 41.19 -4.14 14.28 39.26 -2.87 16.37 38.21 -2.33 16.68 39.93 -2.54 15.04-999.99-999.99-999.99 1 0 15.34-999 ?-999 ?-999 ? O ACY A 301 mGLU^C 99 39.87 -3.78 17.14 40.70 -4.17 16.76 39.93 -3.23 19.49 41.07 -3.43 19.91 39.31 -4.15 18.44 39.63 -5.61 18.78 2 0 14.98-999 ?-999 ?-999 ? O ACY A 301 mVAL^C 100 39.19 -2.21 19.90 38.27 -2.16 19.49 38.79 -1.07 22.07 37.57 -0.92 21.92 39.71 -1.27 20.88 39.99 0.10 20.24 3 0 14.71-999 ?-999 ?-999 ? O ACY A 301 mTYR^C 101 39.39 -1.07 23.26 40.38 -1.21 23.20 39.35 0.29 25.22 40.56 0.49 25.07 38.68 -0.88 24.52 38.81 -2.11 25.41 3 0 13.96-999 ?-999 ?-999 ? O ACY C 303 mGLY^C 102 38.59 1.07 25.97 37.62 0.82 26.02 38.51 2.54 27.97 37.35 2.20 28.16 39.20 2.19 26.66-999.99-999.99-999.99 1 0 10.51-999 ?-999 ?-999 ? O ACY C 303 mGLY^C 103 39.24 3.20 28.86 40.18 3.39 28.60 39.61 3.84 31.25 40.82 3.93 31.05 38.64 3.59 30.12-999.99-999.99-999.99 1 0 6.86-999 ?-999 ?-999 ? O ACY C 303 mHIS^C 104 39.04 3.96 32.44 38.05 3.89 32.42 40.49 2.84 33.96 39.84 1.79 33.97 39.80 4.18 33.67 38.82 4.53 34.79 3 0 4.35-999 ?-999 ?-999 ? ZN ZN C 403s mLEU^C 105 41.80 2.86 34.18 42.22 3.76 34.15 42.48 1.21 35.91 42.74 2.04 36.78 42.51 1.61 34.44 43.97 1.73 33.99 3 0 7.13-999 ?-999 ?-999 ? ZN ZN C 403 mPHE^C 106 42.15 -0.05 36.17 41.95 -0.59 35.36 43.27 -1.52 37.76 43.96 -1.45 38.78 42.10 -0.57 37.54 40.78 -1.29 37.80 3 0 9.11-999 ?-999 ?-999 ? ZN ZN C 403 mSER^C 107 43.49 -2.41 36.81 42.85 -2.38 36.04 44.94 -3.95 35.56 44.10 -3.99 34.66 44.60 -3.36 36.92 44.23 -4.50 37.88 2 0 12.47-999 ?-999 ?-999 ? ZN ZN C 403 mALA^C 108 46.17 -4.41 35.42 46.76 -4.29 36.23 47.86 -5.85 34.42 48.81 -5.40 35.06 46.61 -5.02 34.18 46.88 -3.94 33.12 2 0 14.43-999 ?-999 ?-999 ? CH3 ACY A 301 mGLU^C 109 47.84 -7.07 33.92 46.98 -7.33 33.46 49.92 -7.65 32.89 49.55 -7.77 31.73 48.98 -7.96 34.05 48.52 -9.41 33.97 2 0 13.63-999 ?-999 ?-999 ? CH3 ACY A 301 mVAL^C 110 51.14 -7.24 33.22 51.30 -7.20 34.21 52.72 -8.04 31.39 53.03 -9.11 31.92 52.13 -6.89 32.22 53.31 -6.16 32.90 3 0 10.50-999 ?-999 ?-999 ? CH3 ACY A 301 mPHE^C 111 52.87 -7.81 30.08 52.50 -6.93 29.78 54.88 -8.13 29.00 55.92 -8.71 29.31 53.51 -8.77 29.19 52.81 -8.88 27.84 3 0 8.05-999 ?-999 ?-999 ? OXT ACY A 301 mALA^C 112 54.86 -6.89 28.51 53.93 -6.58 28.28 55.55 -4.62 28.38 54.66 -4.23 27.62 56.05 -6.06 28.31 56.69 -6.32 26.96 2 0 6.13-999 ?-999 ?-999 ? CH3 ACY A 301 mCYH^C 113 56.11 -3.85 29.30 56.83 -4.28 29.84 56.84 -1.51 29.73 57.67 -1.76 30.60 55.69 -2.47 29.46 54.67 -2.38 30.60 2 0 6.94-999 ?-999 ?-999 ? CH3 ACY A 301 mGLU^C 114 56.87 -0.41 28.98 56.13 -0.36 28.31 57.17 1.88 29.53 56.36 2.42 28.78 57.90 0.61 29.11 58.62 0.79 27.77 2 0 8.25-999 ?-999 ?-999 ? CH3 ACY A 301 mVAL^C 115 57.47 2.32 30.74 58.18 1.79 31.21 57.73 4.70 31.46 58.88 4.59 31.86 56.83 3.48 31.34 56.31 3.14 32.76 3 0 11.43-999 ?-999 ?-999 ? CH3 ACY A 301 mPHE^C 116 57.20 5.86 31.09 56.26 5.81 30.74 57.34 7.82 32.41 56.13 8.02 32.48 57.95 7.09 31.23 57.81 7.98 30.00 3 0 14.12-999 ?-999 ?-999 ? CH3 ACY A 301 mVAL^C 117 58.18 8.22 33.35 59.14 7.99 33.19 58.39 10.27 34.60 59.61 10.35 34.56 57.69 8.94 34.51 57.92 8.14 35.80 3 0 17.56-999 ?-999 ?-999 ? CH3 ACY A 301 mLEU^C 118 57.60 11.33 34.73 56.62 11.12 34.74 57.73 13.21 36.21 56.60 13.69 36.38 58.14 12.68 34.84 57.56 13.56 33.73 3 0 19.08-999 ?-999 ?-999 ? ZN ZN C 403 mPRO^C 119 58.62 13.10 37.20 59.49 12.66 36.96 58.09 15.10 38.50 58.71 15.81 37.70 58.29 13.60 38.54 59.49 13.19 39.38 3 0 19.65-999 ?-999 ?-999 ? ZN ZN C 403 mLEU.C 120 57.21 15.59 39.36 56.77 14.91 39.94 57.26 17.50 40.84 56.64 17.08 41.82 56.92 17.01 39.43 55.45 17.27 39.08 3 0 19.82-999 ?-999 ?-999 ? ZN ZN C 403 mSER.C 121 58.25 18.37 40.92 58.66 18.60 40.04 57.86 20.15 42.58 57.94 21.20 41.95 58.70 18.93 42.18 60.17 19.33 42.06 2 0 22.88-999 ?-999 ?-999 ? ZN ZN C 403 mGLY.C 122 57.06 19.99 43.62 57.09 19.08 44.05 55.17 20.49 45.02 55.26 19.32 45.40 56.21 21.07 44.09-999.99-999.99-999.99 1 0 22.66-999 ?-999 ?-999 ? CH3 ACY C 303 mGLU.C 123 54.18 21.29 45.40 54.21 22.22 45.03 52.31 19.75 45.57 51.67 20.04 44.56 53.15 20.78 46.30 52.26 21.92 46.80 2 0 21.19-999 ?-999 ?-999 ? CH3 ACY C 303 mALA.C 124 52.33 18.52 46.08 52.91 18.42 46.89 50.08 17.63 45.78 49.68 17.87 46.92 51.56 17.43 45.49 52.03 16.10 46.06 2 0 18.06-999 ?-999 ?-999 ? ZN ZN C 403 mPRO.C 125 49.23 17.55 44.74 49.64 17.37 43.85 47.25 16.53 45.78 47.70 15.39 45.60 47.80 17.72 45.00 47.22 17.85 43.60 3 0 15.37-999 ?-999 ?-999 ? CH3 ACY C 303 mGLU.C 126 46.29 16.81 46.65 46.04 17.78 46.69 44.26 15.51 46.97 43.51 16.44 46.65 45.67 15.78 47.48 45.60 16.25 48.94 2 0 15.05-999 ?-999 ?-999 ? CH3 ACY C 303 mARG^C 127 43.89 14.24 46.90 44.59 13.59 47.20 41.56 13.74 47.58 41.73 12.93 48.48 42.56 13.85 46.43 42.63 12.52 45.67 2 0 12.18-999 ?-999 ?-999 ? CH3 ACY C 303 mALA^C 128 40.52 14.57 47.53 40.52 15.18 46.74 38.13 14.34 47.87 37.96 14.66 46.69 39.48 14.55 48.55 39.48 15.87 49.33 2 0 13.68-999 ?-999 ?-999 ? CH3 ACY C 303 mPHE^C 129 37.17 13.78 48.60 37.42 13.56 49.54 35.19 14.82 47.54 35.13 15.82 48.27 35.85 13.53 48.02 34.93 12.85 49.03 3 0 12.95-999 ?-999 ?-999 ? OXT ACY C 303 mASP.C 130 34.70 14.79 46.31 34.83 13.91 45.84 32.56 15.58 45.51 32.22 14.65 44.79 34.03 15.92 45.70 34.67 16.24 44.35 2 0 11.99-999 ?-999 ?-999 ? OXT ACY C 303 mGLU.C 131 31.69 16.34 46.17 32.11 17.07 46.71 29.69 16.13 44.69 28.97 15.22 44.27 30.24 16.12 46.11 29.53 17.19 46.96 2 0 13.52-999 ?-999 ?-999 ? OXT ACY C 303 mGLN.C 132 30.03 17.18 43.95 30.63 17.82 44.43 29.72 16.18 41.65 28.76 15.79 40.98 29.58 17.38 42.58 30.33 18.58 41.99 2 0 12.14-999 ?-999 ?-999 ? OXT ACY C 303 mTHR.C 133 30.91 15.59 41.61 31.59 15.98 42.23 31.11 13.08 41.41 30.85 12.07 40.75 31.17 14.44 40.73 32.55 14.57 40.06 2 0 8.42-999 ?-999 ?-999 ? OXT ACY C 303 mGLY.C 134 31.37 13.05 42.71 31.56 13.94 43.13 32.73 11.14 43.37 32.92 10.03 43.87 31.36 11.79 43.43-999.99-999.99-999.99 1 0 9.22-999 ?-999 ?-999 ? OXT ACY C 303 mLEU.C 135 33.68 11.83 42.73 33.37 12.70 42.35 35.91 11.94 43.71 35.44 12.73 44.53 35.05 11.33 42.62 35.69 11.73 41.28 3 0 7.19-999 ?-999 ?-999 ? OXT ACY C 303 mPHE^C 136 37.19 11.56 43.70 37.41 10.89 43.00 39.06 12.99 43.83 40.04 12.53 43.23 38.15 12.10 44.65 38.94 10.97 45.31 3 0 9.20-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU^C 137 38.72 14.28 43.79 37.91 14.50 44.33 40.47 16.04 43.87 40.40 16.03 45.09 39.48 15.26 43.02 38.50 16.22 42.33 3 0 9.08-999 ?-999 ?-999 ? CH3 ACY C 303 mTRP^C 138 41.40 16.70 43.20 41.34 16.63 42.20 41.86 18.66 44.64 41.00 19.38 44.14 42.43 17.47 43.89 43.50 17.93 42.89 3 0 11.81-999 ?-999 ?-999 ? CH3 ACY C 303 mLEU.C 139 42.35 18.87 45.85 43.06 18.22 46.14 42.98 20.99 46.87 42.89 22.12 46.39 41.88 19.97 46.67 41.42 19.43 48.03 3 0 15.24-999 ?-999 ?-999 ? CH3 ACY C 303 mGLU.C 140 44.03 20.58 47.58 43.97 19.64 47.90 46.40 20.63 48.09 47.03 20.77 49.17 45.15 21.47 47.87 44.83 22.31 49.11 2 0 18.05-999 ?-999 ?-999 ? CH3 ACY C 303