HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-NOV-09 3KVP COMPND UNCHARACTERIZED PROTEIN YMZC; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: BSU17350, YMZC; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,Y.CHEN,J.SEETHARAMAN,P.AFONINE,F.FANG,R.XIAO, AUTHOR 2 K.CUNNINGHAM,L.MA,C.X.CHEN,J.K.EVERETT,R.NAIR,T.B.ACTON, AUTHOR 3 B.ROST,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 35 8 HET MSE B 35 8 HET MSE C 35 8 HET MSE D 35 8 HET MSE E 35 8 HET MSE F 35 8 HET ACY B 73 4 HET ACY B 74 4 SITE 1 AC1 3 GLU B 62 TYR C 39 LEU E 54 SITE 1 AC2 5 LEU B 27 ASN B 30 HIS B 31 PRO F 26 mPRO.A 20 13.26 48.49 83.69 12.91 47.72 84.23 14.40 49.17 81.60 15.19 48.22 81.56 13.77 49.63 82.91 14.82 50.24 83.83 3 0 24.70-999 ?-999 ?-999 ? OXT ACY B 74 mGLN.A 21 14.04 49.83 80.51 13.44 50.62 80.66 15.79 50.11 78.79 15.88 51.34 78.85 14.51 49.40 79.21 13.43 49.57 78.16 2 0 22.38-999 ?-999 ?-999 ? OXT ACY B 74 mPRO.A 22 16.78 49.33 78.33 16.58 48.35 78.36 17.80 50.83 76.68 16.83 50.70 75.94 18.04 49.90 77.85 18.82 48.66 77.37 3 0 20.04-999 ?-999 ?-999 ? OXT ACY B 74 mTHR^A 23 18.70 51.79 76.54 19.37 51.85 77.28 20.17 52.77 74.97 21.05 52.63 75.81 18.72 52.67 75.39 18.22 54.05 75.77 2 0 16.33-999 ?-999 ?-999 ? OXT ACY B 74 mSER^A 24 20.44 53.00 73.69 19.63 53.09 73.10 22.04 54.24 72.27 21.10 54.84 71.77 21.83 53.10 73.23 22.25 51.81 72.56 2 0 13.85-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^A 25 23.30 54.53 71.99 23.96 53.89 72.38 25.04 55.43 70.57 25.85 54.70 71.14 23.65 55.68 71.17 23.64 56.95 72.05 3 0 10.26-999 ?-999 ?-999 ? CH3 ACY B 74 mPRO^A 26 25.33 56.03 69.42 24.61 56.61 69.04 27.65 56.80 69.33 27.28 57.82 69.90 26.62 55.81 68.80 26.35 56.17 67.34 3 0 9.10-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU.A 27 28.93 56.51 69.08 29.07 55.62 68.64 31.08 57.31 68.31 30.96 56.48 67.43 30.01 57.42 69.41 30.60 57.05 70.77 3 0 9.02-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU.A 28 32.12 58.13 68.37 32.14 58.73 69.17 33.90 56.78 67.29 33.87 56.02 68.25 33.13 58.10 67.33 34.14 59.23 67.55 2 0 10.07-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS.A 29 34.60 56.54 66.19 34.43 57.20 65.45 34.88 54.10 66.35 35.51 53.23 66.97 35.52 55.42 66.06 36.73 55.60 66.96 3 0 13.55-999 ?-999 ?-999 ? CH3 ACY B 74 mASN.A 30 33.65 53.94 65.89 33.29 54.74 65.42 32.65 52.29 67.53 32.46 51.12 67.83 32.90 52.69 66.08 33.55 51.54 65.31 2 0 13.92-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^A 31 32.67 53.26 68.43 32.98 54.15 68.09 30.78 53.16 69.91 30.15 53.74 69.04 32.27 53.00 69.81 32.95 53.97 70.77 3 0 13.84-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^A 32 30.21 52.66 70.99 30.78 52.08 71.57 28.50 52.81 72.70 29.26 52.24 73.45 28.83 52.98 71.25 27.92 52.11 70.42 3 0 13.01-999 ?-999 ?-999 ? CH3 ACY B 74 mGLY^A 33 27.34 53.33 73.08 26.77 53.69 72.34 25.68 52.60 74.67 24.77 52.64 73.83 26.96 53.35 74.46-999.99-999.99-999.99 1 0 13.97-999 ?-999 ?-999 ? CH3 ACY B 74 mVAL^A 34 25.62 51.92 75.81 26.48 51.86 76.31 24.12 51.74 77.69 24.91 51.46 78.59 24.38 51.31 76.26 24.43 49.78 76.21 3 0 16.63-999 ?-999 ?-999 ? CH3 ACY B 74 mMETA 35 23.02 52.45 77.88 22.53 52.71 77.05 21.46 51.89 79.70 20.38 51.81 79.09 22.60 52.80 79.21 22.20 54.27 79.24 2 0 17.75-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^A 36 21.71 51.15 80.78 22.63 51.25 81.15 20.85 50.21 82.85 21.95 49.95 83.33 20.68 50.29 81.35 20.75 48.89 80.74 2 0 21.29-999 ?-999 ?-999 ? OXT ACY B 74 mASP.A 37 19.74 50.41 83.57 18.94 50.57 82.98 20.84 51.03 85.82 21.68 50.32 86.42 19.66 50.41 85.05 19.29 49.02 85.61 2 0 24.00-999 ?-999 ?-999 ? OXT ACY B 74 mGLY.A 38 20.89 52.36 85.83 20.20 52.80 85.26 23.32 52.94 86.12 24.25 53.34 86.83 21.89 53.09 86.60-999.99-999.99-999.99 1 0 23.35-999 ?-999 ?-999 ? OXT ACY B 74 mTYR^A 39 23.51 52.38 84.93 22.67 52.09 84.47 24.93 52.57 82.89 24.03 52.27 82.12 24.84 52.21 84.36 25.31 50.77 84.54 3 0 21.99-999 ?-999 ?-999 ? CH3 ACY B 74 mILE^A 40 26.02 53.21 82.50 26.62 53.50 83.25 27.56 52.71 80.72 28.61 52.93 81.33 26.30 53.46 81.09 26.58 54.94 80.80 3 0 18.60-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^A 41 27.44 51.82 79.75 26.52 51.72 79.38 28.99 51.43 77.86 28.17 51.42 76.94 28.59 51.06 79.28 28.29 49.57 79.36 2 0 19.05-999 ?-999 ?-999 ? CH3 ACY B 74 mILE^A 42 30.26 51.77 77.68 30.81 51.74 78.52 31.54 50.96 75.78 32.42 50.37 76.43 30.80 52.13 76.38 31.80 53.29 76.50 3 0 16.92-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^A 43 31.18 50.61 74.55 30.44 51.17 74.17 32.50 49.95 72.56 32.19 51.01 72.00 31.82 49.51 73.85 30.79 48.49 73.44 3 0 18.00-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^A 44 33.41 49.12 72.07 33.68 48.38 72.69 33.73 48.06 69.87 33.99 46.93 70.28 33.93 49.29 70.74 35.40 49.67 70.76 2 0 17.98-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^A 45 33.27 48.27 68.65 32.92 49.20 68.49 34.49 47.39 66.74 34.63 48.42 66.06 33.28 47.21 67.66 31.99 47.24 66.85 3 0 18.99-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^A 46 35.38 46.41 66.73 35.23 45.68 67.40 36.06 45.67 64.55 36.03 44.43 64.58 36.47 46.45 65.77 37.74 45.85 66.36 2 0 21.11-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU.A 47 35.72 46.37 63.47 35.79 47.36 63.58 36.34 44.74 61.66 35.99 43.69 61.14 35.30 45.70 62.25 34.89 46.72 61.19 2 0 21.52-999 ?-999 ?-999 ? CH3 ACY B 74 mSER.A 48 37.62 45.12 61.72 37.78 45.97 62.23 38.86 42.97 61.76 39.02 41.94 61.10 38.67 44.32 61.08 39.99 45.10 61.01 2 0 24.59-999 ?-999 ?-999 ? CH3 ACY B 74 mARG.A 49 38.83 42.96 63.09 38.76 43.86 63.52 37.51 41.14 64.04 37.35 40.01 64.51 38.90 41.72 63.83 39.58 41.94 65.17 2 0 26.51-999 ?-999 ?-999 ? CH3 ACY B 74 mASN.A 50 36.49 41.92 63.71 36.75 42.78 63.26 34.89 41.19 65.45 34.41 40.10 65.78 35.11 41.54 63.98 34.68 40.37 63.09 2 0 24.94-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^A 51 35.25 42.12 66.33 35.61 42.96 65.91 34.41 43.07 68.46 34.51 44.24 68.05 35.13 41.92 67.76 36.51 41.78 68.40 2 0 24.57-999 ?-999 ?-999 ? CH3 ACY B 74 mVAL^A 52 33.68 42.75 69.53 33.49 41.77 69.63 33.97 43.67 71.76 34.17 42.57 72.30 33.22 43.78 70.44 31.72 43.71 70.64 3 0 22.50-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^A 53 34.41 44.83 72.25 34.29 45.60 71.63 34.18 45.94 74.38 33.71 46.95 73.84 35.00 44.94 73.57 36.43 45.47 73.47 2 0 22.97-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^A 54 34.02 45.66 75.67 34.26 44.72 75.91 34.71 47.51 77.02 35.76 46.98 77.42 33.52 46.65 76.63 32.99 45.94 77.88 3 0 22.20-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^A 55 34.59 48.82 76.93 33.67 49.15 76.69 35.70 50.42 78.52 36.74 50.78 79.09 35.75 49.67 77.18 35.93 50.68 76.04 2 0 21.17-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^A 56 34.49 50.69 78.99 33.73 50.24 78.52 32.96 51.39 80.72 31.96 51.31 80.00 34.33 51.59 80.11 34.46 53.01 79.62 2 0 21.00-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^A 57 32.91 51.27 82.06 33.80 51.22 82.50 31.47 52.49 83.56 32.44 53.04 84.05 31.63 51.22 82.77 31.57 50.03 83.68 2 0 22.17-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^A 58 30.25 52.99 83.68 29.52 52.45 83.26 28.77 54.21 85.18 27.73 53.87 84.63 30.06 54.25 84.39 30.05 55.42 83.40 3 0 21.46-999 ?-999 ?-999 ? CH3 ACY B 74 mALA^A 59 28.85 54.52 86.46 29.77 54.76 86.78 26.96 55.84 87.17 27.51 56.89 87.52 27.67 54.50 87.32 28.07 54.28 88.73 2 0 23.51-999 ?-999 ?-999 ? OXT ACY B 74 mASP.A 60 25.75 55.80 86.64 25.38 54.88 86.51 24.28 57.52 87.53 23.04 57.58 87.54 25.02 57.01 86.30 24.05 56.74 85.14 2 0 21.16-999 ?-999 ?-999 ? OXT ACY B 74 mASP.A 61 25.03 57.88 88.56 26.02 57.82 88.40 25.13 59.57 90.37 25.21 59.74 91.56 24.44 58.33 89.82 24.45 57.22 90.86 2 0 23.91-999 ?-999 ?-999 ? OXT ACY B 74 mGLU.A 62 25.65 60.42 89.50 25.62 60.11 88.55 25.06 62.70 90.16 25.13 63.53 91.06 26.19 61.70 89.93 27.17 62.26 88.89 2 0 23.31-999 ?-999 ?-999 ? OXT ACY B 74 mPRO.B 20 2.99 57.16 78.23 2.55 57.12 79.12 5.16 57.48 77.04 5.57 58.34 77.82 3.65 57.21 76.92 2.94 58.38 76.22 3 0 23.19-999 ?-999 ?-999 ? OXT ACY B 73 mGLN.B 21 5.97 56.74 76.29 5.51 56.12 75.65 7.99 57.84 75.43 7.36 58.16 74.44 7.42 56.84 76.42 8.07 55.47 76.21 2 0 20.76-999 ?-999 ?-999 ? OXT ACY B 74 mPRO.B 22 9.21 58.32 75.70 9.63 57.99 76.54 10.76 58.56 73.81 11.19 57.43 74.06 9.85 59.28 74.80 10.73 60.11 75.74 3 0 17.10-999 ?-999 ?-999 ? OXT ACY B 74 mTHR^B 23 11.03 59.24 72.70 10.47 60.06 72.57 12.71 60.09 71.24 12.07 61.13 71.14 12.05 58.81 71.75 11.46 57.97 70.59 2 0 14.34-999 ?-999 ?-999 ? OXT ACY B 74 mSER^B 24 13.99 60.01 70.94 14.37 59.09 70.96 15.63 60.90 69.42 15.78 59.74 69.04 14.76 61.20 70.62 15.64 61.58 71.80 2 0 10.62-999 ?-999 ?-999 ? OXT ACY B 74 mPHE^B 25 16.23 61.94 68.85 16.12 62.81 69.34 17.83 63.02 67.39 17.50 64.10 67.85 16.97 61.79 67.61 15.99 61.61 66.43 3 0 7.84-999 ?-999 ?-999 ? OXT ACY B 74 mPRO^B 26 18.95 62.84 66.70 19.07 61.90 66.38 19.59 64.76 65.19 18.81 64.37 64.33 19.93 63.90 66.42 21.20 63.10 66.15 3 0 4.26-999 ?-999 ?-999 ? OXT ACY B 74 mLEU.B 27 20.18 65.95 65.13 20.74 66.16 65.93 21.36 67.58 63.83 22.31 67.36 64.59 20.03 66.86 64.00 18.92 67.86 64.28 3 0 -4.88-999 ?-999 ?-999 ? OXT ACY B 74s mGLU.B 28 21.45 68.46 62.84 20.61 68.66 62.34 23.11 70.11 63.61 22.25 70.56 64.38 22.75 69.07 62.56 22.77 69.69 61.17 2 0 4.42-999 ?-999 ?-999 ? O ACY B 74 mHIS.B 29 24.37 70.52 63.64 24.99 70.02 63.03 24.29 71.38 65.94 23.72 72.27 66.57 24.76 71.61 64.51 24.17 72.90 63.97 3 0 5.02-999 ?-999 ?-999 ? O ACY B 74 mASN.B 30 24.51 70.17 66.45 24.88 69.51 65.80 22.80 70.14 68.30 22.58 70.39 69.49 24.23 69.86 67.85 25.20 70.58 68.76 2 0 -3.99-999 ?-999 ?-999 ? O ACY B 74s mHIS^B 31 21.85 70.13 67.38 22.17 70.10 66.43 19.99 68.72 67.92 20.64 67.78 67.45 20.45 70.14 67.76 19.59 70.79 66.68 3 0 -5.36-999 ?-999 ?-999 ? OXT ACY B 74s mPHE^B 32 18.85 68.55 68.57 18.46 69.38 68.98 16.79 67.38 68.98 16.34 68.45 69.37 18.24 67.24 68.67 18.90 66.41 69.75 3 0 5.77-999 ?-999 ?-999 ? OXT ACY B 74 mGLY^B 33 16.05 66.30 68.81 16.55 65.48 68.54 14.10 65.26 69.93 14.70 64.19 70.06 14.61 66.35 69.02-999.99-999.99-999.99 1 0 9.23-999 ?-999 ?-999 ? OXT ACY B 74 mVAL^B 34 12.98 65.54 70.57 12.66 66.48 70.47 10.85 64.45 70.91 10.20 65.46 70.66 12.30 64.54 71.36 12.32 64.87 72.85 3 0 12.17-999 ?-999 ?-999 ? OXT ACY B 74 mMETB 35 10.37 63.22 70.80 11.06 62.50 70.89 8.43 62.24 71.83 8.98 61.23 72.26 8.97 62.94 70.57 8.81 62.06 69.31 2 0 15.35-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^B 36 7.39 62.81 72.43 7.06 63.64 71.98 5.34 62.66 73.79 4.98 63.80 73.51 6.80 62.26 73.65 7.58 62.72 74.88 2 0 18.41-999 ?-999 ?-999 ? OXT ACY B 74 mASP^B 37 4.52 61.72 74.24 4.97 60.85 74.42 2.42 62.83 73.39 1.68 63.77 73.71 3.08 61.95 74.45 2.80 62.50 75.86 2 0 19.14-999 ?-999 ?-999 ? OXT ACY B 73 mGLY^B 38 2.68 62.53 72.12 3.29 61.75 71.99 2.56 64.75 71.07 1.73 65.67 71.15 2.11 63.30 71.04-999.99-999.99-999.99 1 0 15.41-999 ?-999 ?-999 ? OXT ACY B 73 mTYR^B 39 3.87 64.96 70.99 4.40 64.12 70.92 5.86 66.23 70.43 6.58 65.26 70.65 4.45 66.29 71.00 4.49 66.83 72.43 3 0 15.28-999 ?-999 ?-999 ? OXT ACY B 73 mILE^B 40 6.27 67.26 69.70 5.58 67.97 69.54 8.36 68.56 69.67 7.95 69.69 69.41 7.63 67.31 69.19 7.70 67.21 67.64 3 0 14.67-999 ?-999 ?-999 ? OXT ACY B 73 mLYS^B 41 9.45 68.33 70.39 9.65 67.37 70.56 11.65 69.29 70.26 12.20 68.20 70.19 10.27 69.42 70.87 10.36 69.39 72.40 2 0 14.32-999 ?-999 ?-999 ? OXT ACY B 74 mILE^B 42 12.20 70.41 69.80 11.62 71.22 69.88 14.43 71.33 70.11 14.06 72.46 70.44 13.54 70.45 69.24 13.54 70.99 67.79 3 0 11.28-999 ?-999 ?-999 ? OXT ACY B 74 mTYR^B 43 15.59 70.80 70.50 15.76 69.89 70.12 17.86 71.74 70.69 18.19 71.06 69.71 16.52 71.50 71.38 16.80 70.65 72.62 3 0 10.01-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^B 44 18.64 72.67 71.22 18.21 73.22 71.95 20.99 72.80 71.89 20.77 73.41 72.93 20.00 72.86 70.75 20.17 74.21 70.06 2 0 8.66-999 ?-999 ?-999 ? OXT ACY B 74 mTYR^B 45 22.08 72.07 71.69 22.10 71.57 70.83 24.35 72.86 72.25 25.03 72.51 71.29 23.13 72.05 72.68 23.53 70.61 73.03 3 0 8.31-999 ?-999 ?-999 ? OXT ACY B 74 mASN^B 46 24.62 73.95 72.96 23.93 74.17 73.65 26.96 74.23 73.65 27.00 74.52 74.85 25.83 74.73 72.75 25.57 76.22 73.00 2 0 10.70-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^B 47 27.88 73.47 73.07 27.74 73.33 72.09 29.80 73.98 74.54 30.19 73.80 75.69 28.98 72.91 73.83 29.87 72.12 72.89 2 0 11.08-999 ?-999 ?-999 ? OXT ACY B 74 mSER^B 48 30.03 75.11 73.87 29.57 75.13 72.98 30.37 76.85 75.65 31.15 77.25 76.51 30.87 76.19 74.38 31.04 77.27 73.32 2 0 14.22-999 ?-999 ?-999 ? O ACY B 74 mARG^B 49 29.06 77.00 75.76 28.52 76.69 74.97 28.03 76.46 77.87 27.59 76.70 79.00 28.49 77.59 76.95 27.33 78.51 76.59 2 0 16.03-999 ?-999 ?-999 ? OXT ACY B 74 mASN^B 50 28.16 75.24 77.39 28.66 75.17 76.53 26.14 74.32 78.49 25.79 74.24 79.67 27.60 74.10 78.09 28.41 73.78 79.33 2 0 14.25-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^B 51 25.30 74.59 77.49 25.71 74.57 76.58 22.93 74.23 76.74 23.29 73.92 75.60 23.89 74.88 77.74 23.67 76.39 77.79 2 0 13.91-999 ?-999 ?-999 ? OXT ACY B 74 mVAL^B 52 21.70 74.01 77.19 21.57 74.23 78.16 19.48 74.50 76.23 18.83 74.82 77.22 20.63 73.50 76.34 20.05 72.22 76.93 3 0 12.32-999 ?-999 ?-999 ? OXT ACY B 74 mLYS^B 53 19.22 75.00 75.03 19.86 74.74 74.31 16.98 75.13 74.05 17.27 74.48 73.04 18.06 75.86 74.83 18.45 77.14 74.09 2 0 13.78-999 ?-999 ?-999 ? OXT ACY B 74 mLEU^B 54 15.74 75.19 74.51 15.64 75.62 75.41 14.44 75.68 72.62 14.43 76.88 72.89 14.63 74.66 73.73 13.35 74.60 74.56 3 0 14.20-999 ?-999 ?-999 ? OXT ACY B 74 mLYS^B 55 14.29 75.20 71.39 14.26 74.21 71.32 12.78 76.18 69.67 12.31 77.26 69.30 14.19 76.11 70.25 15.20 75.71 69.18 2 0 14.27-999 ?-999 ?-999 ? OXT ACY B 74 mLYS^B 56 12.10 75.04 69.59 12.58 74.25 69.97 10.00 73.81 69.59 10.60 72.88 70.13 10.78 74.98 68.98 10.90 74.81 67.47 2 0 15.86-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^B 57 8.68 73.87 69.50 8.33 74.64 68.96 6.48 72.83 69.46 5.80 73.85 69.41 7.84 72.86 70.13 7.67 73.21 71.60 2 0 16.59-999 ?-999 ?-999 ? OXT ACY B 73 mTYR^B 58 6.08 71.66 68.96 6.71 70.91 69.14 3.88 70.56 68.91 4.30 69.48 69.33 4.83 71.53 68.22 5.07 70.99 66.82 3 0 13.40-999 ?-999 ?-999 ? OXT ACY B 73 mALA^B 59 2.61 70.94 69.01 2.46 71.92 68.84 1.53 69.03 68.17 2.13 69.30 67.12 1.55 70.00 69.32 0.22 70.71 69.43 2 0 13.45-999 ?-999 ?-999 ? OXT ACY B 73 mASP^B 60 0.86 67.89 68.32 0.35 67.80 69.17 -0.04 67.12 66.10 -1.22 66.76 66.14 0.93 66.89 67.25 0.87 65.47 67.80 2 0 11.08-999 ?-999 ?-999 ? OXT ACY B 73 mASP^B 61 0.51 67.73 65.05 1.49 67.90 65.16 0.75 68.66 62.84 1.86 69.09 63.18 -0.23 68.11 63.87 -1.24 69.19 64.23 2 0 7.81-999 ?-999 ?-999 ? OXT ACY B 73 mGLN^C 21 8.41 48.13 72.01 7.84 48.87 72.38 9.81 47.28 70.08 10.46 46.39 69.55 9.23 47.06 71.48 8.47 45.73 71.51 2 0 24.10-999 ?-999 ?-999 ? OXT ACY B 74 mPRO^C 22 9.55 48.45 69.46 8.90 49.07 69.90 11.44 49.61 68.42 11.36 50.49 69.26 10.24 48.72 68.19 9.21 49.50 67.37 3 0 21.80-999 ?-999 ?-999 ? OXT ACY B 74 mTHR^C 23 12.52 49.40 67.67 12.47 48.59 67.09 14.18 50.53 66.31 14.10 49.64 65.46 13.68 50.29 67.73 14.82 49.71 68.60 2 0 18.42-999 ?-999 ?-999 ? CH3 ACY B 74 mSER^C 24 14.70 51.72 66.04 14.73 52.35 66.81 16.59 52.54 64.73 17.11 52.95 65.78 15.17 52.02 64.70 14.25 53.03 64.02 2 0 16.12-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^C 25 17.22 52.52 63.56 16.66 52.20 62.80 18.88 53.36 61.98 18.31 52.79 61.03 18.61 52.93 63.42 19.54 51.79 63.80 3 0 13.60-999 ?-999 ?-999 ? CH3 ACY B 74 mPRO^C 26 19.74 54.36 61.82 20.13 54.68 62.68 21.09 54.14 59.72 21.87 53.39 60.32 20.07 54.96 60.52 20.72 56.29 60.91 3 0 12.19-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^C 27 21.10 54.31 58.40 20.36 54.90 58.05 22.54 54.71 56.47 22.04 55.84 56.40 22.10 53.71 57.54 21.53 52.46 56.86 3 0 14.08-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^C 28 23.50 54.28 55.65 23.80 53.34 55.81 22.97 55.43 53.57 22.05 54.63 53.38 24.04 55.15 54.62 25.24 54.50 53.94 2 0 14.79-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^C 29 23.11 56.57 52.90 23.82 57.17 53.26 20.83 56.83 52.13 20.04 56.19 51.44 22.28 56.88 51.76 22.53 55.88 50.64 3 0 16.47-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^C 30 20.49 57.46 53.25 21.27 57.79 53.78 18.31 56.39 53.84 17.09 56.39 53.69 19.10 57.66 53.66 18.38 58.59 52.67 2 0 15.47-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^C 31 18.99 55.29 54.11 19.99 55.38 54.07 18.17 54.05 55.93 18.91 54.76 56.61 18.27 54.07 54.45 19.04 52.83 54.04 3 0 17.11-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^C 32 17.30 53.22 56.45 16.77 52.68 55.80 16.51 51.84 58.24 15.80 51.27 57.41 17.16 53.14 57.90 16.34 54.31 58.43 3 0 16.18-999 ?-999 ?-999 ? CH3 ACY B 74 mGLY^C 33 16.78 51.34 59.44 17.35 51.92 60.02 15.27 50.11 60.97 15.43 50.92 61.88 16.24 50.05 59.82-999.99-999.99-999.99 1 0 18.14-999 ?-999 ?-999 ? CH3 ACY B 74 mVAL^C 34 14.28 49.24 60.94 14.21 48.71 60.09 13.44 47.69 62.57 13.14 46.74 61.85 13.38 49.11 62.06 11.93 49.43 61.68 3 0 19.87-999 ?-999 ?-999 ? CH3 ACY B 74 mMETC 35 13.88 47.54 63.80 14.19 48.38 64.23 12.59 46.18 65.25 12.19 47.15 65.90 13.89 46.25 64.46 15.09 46.17 65.40 2 0 21.56-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^C 36 11.90 45.05 65.18 12.34 44.30 64.68 10.02 43.56 65.83 9.66 43.00 64.78 10.59 44.97 65.81 9.63 45.91 65.10 2 0 24.43-999 ?-999 ?-999 ? CH3 ACY B 74 mASP^C 37 9.92 42.99 67.03 10.27 43.56 67.77 10.10 40.61 66.41 9.50 39.92 65.58 9.36 41.66 67.22 7.88 41.65 66.86 2 0 27.85-999 ?-999 ?-999 ? CH3 ACY B 74 mGLY^C 38 11.40 40.49 66.65 11.76 41.11 67.35 12.40 39.82 64.46 13.19 39.15 63.79 12.22 39.52 65.94-999.99-999.99-999.99 1 0 28.16-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^C 39 11.69 40.83 63.95 11.11 41.30 64.61 12.53 42.48 62.23 12.19 43.55 62.74 11.79 41.18 62.54 10.40 41.19 61.90 3 0 -27.15-999 ?-999 ?-999 ? CH3 ACY B 74s mILE^C 40 13.56 42.37 61.39 13.77 41.42 61.14 13.87 43.89 59.47 14.05 43.12 58.53 14.30 43.51 60.88 15.79 43.21 60.83 3 0 24.22-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^C 41 13.30 45.07 59.34 13.16 45.57 60.19 13.81 46.75 57.74 14.26 47.42 58.66 12.90 45.59 58.04 11.46 46.06 58.07 2 0 23.14-999 ?-999 ?-999 ? CH3 ACY B 73 mILE^C 42 14.10 46.98 56.46 13.60 46.38 55.83 14.45 48.88 54.94 13.91 48.38 53.95 15.05 48.01 56.03 16.37 47.39 55.52 3 0 21.84-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^C 43 14.56 50.19 55.11 15.16 50.46 55.87 14.80 52.10 53.65 15.94 52.23 54.09 13.85 51.12 54.27 12.85 51.91 55.09 3 0 18.84-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^C 44 14.30 52.81 52.65 13.38 52.53 52.36 14.07 55.02 51.83 12.93 54.81 51.42 15.04 53.88 52.02 15.58 53.44 50.67 2 0 17.87-999 ?-999 ?-999 ? CH3 ACY B 73 mTYR^C 45 14.52 56.23 52.16 15.42 56.23 52.59 14.40 58.18 50.75 15.55 58.60 50.84 13.74 57.43 51.89 13.65 58.32 53.14 3 0 14.72-999 ?-999 ?-999 ? CH3 ACY B 73 mASN^C 46 13.67 58.33 49.65 12.78 57.87 49.66 13.69 60.54 48.74 12.53 60.84 48.51 14.17 59.12 48.55 13.67 58.55 47.23 2 0 15.21-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^C 47 14.59 61.41 49.19 15.51 61.04 49.32 13.79 63.49 48.18 12.94 64.38 48.19 14.23 62.80 49.45 15.40 63.56 50.05 2 0 13.75-999 ?-999 ?-999 ? CH3 ACY B 73 mSER^C 48 14.39 63.07 47.07 15.08 62.36 47.21 12.60 63.29 45.36 11.83 64.17 44.98 14.04 63.62 45.77 15.02 63.13 44.72 2 0 15.21-999 ?-999 ?-999 ? CH3 ACY B 73 mARG^C 49 12.24 62.01 45.44 12.97 61.38 45.70 9.99 61.75 46.39 8.82 61.39 46.37 10.86 61.61 45.15 10.80 60.17 44.64 2 0 13.67-999 ?-999 ?-999 ? CH3 ACY B 73 mASN^C 50 10.56 62.25 47.47 11.49 62.57 47.33 8.99 61.09 49.04 7.78 61.21 49.21 9.85 62.32 48.75 8.97 63.57 48.83 2 0 10.46-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^C 51 9.60 59.92 49.11 10.58 59.94 48.96 9.74 57.63 50.00 10.95 57.63 49.78 8.84 58.70 49.39 8.18 58.17 48.12 2 0 11.13-999 ?-999 ?-999 ? CH3 ACY B 73 mVAL^C 52 9.15 56.74 50.79 8.16 56.86 50.90 9.48 54.32 50.90 8.34 54.15 50.49 9.93 55.67 51.41 9.85 55.71 52.96 3 0 13.21-999 ?-999 ?-999 ? CH3 ACY B 73 mLYS^C 53 10.40 53.36 50.91 11.29 53.63 51.26 10.78 50.98 51.28 11.96 51.10 51.60 10.09 52.02 50.42 10.54 51.85 48.97 2 0 16.43-999 ?-999 ?-999 ? CH3 ACY B 73 mLEU^C 54 10.03 49.95 51.67 9.05 50.06 51.51 11.57 48.20 51.25 11.27 48.23 50.06 10.63 48.79 52.29 9.54 47.78 52.63 3 0 19.12-999 ?-999 ?-999 ? CH3 ACY B 73 mLYS^C 55 12.71 47.67 51.68 12.83 47.70 52.68 14.04 45.67 51.07 14.30 44.88 50.18 13.68 47.11 50.75 14.95 47.96 50.67 2 0 22.30-999 ?-999 ?-999 ? CH3 ACY B 73 mLYS^C 56 14.07 45.34 52.35 13.85 46.09 52.98 13.72 43.71 54.12 13.52 44.63 54.90 14.40 43.98 52.78 15.91 43.80 52.93 2 0 25.08-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^C 57 13.36 42.45 54.35 13.51 41.84 53.57 13.48 40.72 56.06 13.81 39.88 55.23 12.79 42.00 55.62 11.30 41.75 55.47 2 0 26.04-999 ?-999 ?-999 ? CH3 ACY B 73 mTYR^C 58 13.70 40.57 57.36 13.40 41.34 57.92 13.75 38.97 59.24 13.31 39.81 60.01 14.34 39.37 57.89 15.84 39.59 58.06 3 0 28.57-999 ?-999 ?-999 ? CH3 ACY B 74 mALA^C 59 13.74 37.67 59.53 13.89 37.06 58.75 14.91 37.07 61.51 15.84 36.61 60.86 13.53 37.21 60.89 12.81 35.89 60.91 2 0 30.12-999 ?-999 ?-999 ? CH3 ACY B 74 mASP^C 60 15.04 37.48 62.76 14.21 37.84 63.18 16.91 35.99 63.40 18.11 35.81 63.24 16.32 37.40 63.45 16.18 37.88 64.89 2 0 28.61-999 ?-999 ?-999 ? CH3 ACY B 74 mASP^C 61 16.04 34.99 63.53 15.10 35.29 63.70 16.97 33.19 62.05 17.83 32.32 61.93 16.45 33.58 63.44 15.29 32.66 63.85 2 0 32.21-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^C 62 16.44 33.83 61.01 15.68 34.43 61.23 18.44 34.01 59.61 19.28 33.30 59.05 16.97 33.63 59.66 16.19 34.45 58.63 2 0 32.55-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^C 63 18.75 35.16 60.22 17.97 35.61 60.66 21.03 34.82 61.05 22.18 34.56 60.65 20.09 35.70 60.21 20.06 37.14 60.71 3 0 29.78-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^C 64 20.50 34.35 62.18 19.58 34.67 62.36 21.69 32.14 62.39 22.57 31.46 62.91 21.22 33.43 63.06 20.37 33.11 64.28 2 0 31.40-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^C 65 21.09 31.81 61.24 20.35 32.42 60.98 22.68 29.88 61.01 23.47 29.28 60.27 21.49 30.65 60.43 21.78 31.08 58.98 3 0 34.45-999 ?-999 ?-999 ? CH3 ACY B 74 mGLN^D 21 11.66 45.03 74.46 10.81 44.82 73.97 14.21 45.69 74.40 15.19 46.09 75.03 12.90 45.35 75.18 13.18 44.26 76.24 2 0 24.52-999 ?-999 ?-999 ? OXT ACY B 74 mPRO^D 22 14.24 45.54 73.05 13.39 45.29 72.60 15.81 47.22 71.99 14.89 47.98 71.72 15.53 45.77 72.35 15.33 45.01 71.04 3 0 22.00-999 ?-999 ?-999 ? CH3 ACY B 74 mTHR^D 23 17.09 47.57 71.92 17.73 46.85 72.20 18.63 48.78 70.44 19.44 47.87 70.49 17.52 48.90 71.49 18.01 49.75 72.68 2 0 18.22-999 ?-999 ?-999 ? CH3 ACY B 74 mSER^D 24 18.69 49.72 69.50 18.05 50.48 69.62 20.41 50.84 68.15 19.97 51.92 68.52 19.64 49.58 68.39 18.91 49.20 67.10 2 0 16.08-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^D 25 21.55 50.69 67.50 21.73 49.75 67.21 23.25 51.54 65.94 23.50 50.38 65.58 22.46 51.81 67.24 23.41 51.96 68.41 3 0 12.99-999 ?-999 ?-999 ? CH3 ACY B 74 mPRO^D 26 23.65 52.60 65.25 23.34 53.46 65.66 25.94 52.42 64.31 26.40 52.81 65.37 24.45 52.56 64.03 24.20 53.93 63.42 3 0 12.07-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^D 27 26.67 51.86 63.34 26.13 51.57 62.55 28.62 52.06 62.05 27.83 52.40 61.18 28.11 51.70 63.42 28.44 50.25 63.73 3 0 13.27-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 28 29.93 51.99 61.82 30.46 51.63 62.59 30.21 51.41 59.42 29.86 50.26 59.65 30.50 52.40 60.54 32.03 52.59 60.65 2 0 14.18-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^D 29 30.41 51.86 58.19 30.66 52.83 58.14 28.95 50.24 57.01 28.91 49.04 56.79 30.29 51.00 57.03 31.48 50.03 56.97 3 0 16.91-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^D 30 27.85 50.95 57.24 28.02 51.92 57.43 26.33 49.13 58.15 25.43 48.32 57.93 26.52 50.33 57.22 26.16 49.89 55.80 2 0 16.68-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^D 31 27.17 48.99 59.16 27.98 49.59 59.13 25.98 48.69 61.24 25.84 49.92 61.26 26.90 48.03 60.22 28.19 47.60 60.94 3 0 17.46-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^D 32 25.35 47.87 62.06 25.50 46.90 61.85 24.49 47.25 64.22 24.86 46.10 63.95 24.51 48.33 63.16 23.08 48.62 62.71 3 0 16.37-999 ?-999 ?-999 ? CH3 ACY B 74 mGLY^D 33 24.06 47.62 65.42 23.80 48.58 65.50 22.65 46.68 67.22 21.95 47.69 67.29 23.99 46.66 66.50-999.99-999.99-999.99 1 0 17.81-999 ?-999 ?-999 ? CH3 ACY B 74 mVAL^D 34 22.28 45.53 67.76 22.88 44.75 67.55 21.53 44.93 69.93 22.42 44.10 70.05 21.11 45.45 68.58 20.08 44.50 67.99 3 0 19.60-999 ?-999 ?-999 ? CH3 ACY B 74 mMETD 35 20.90 45.46 70.97 20.29 46.22 70.75 19.75 44.49 72.79 18.82 45.30 72.89 21.11 44.94 72.30 21.66 46.04 73.19 2 0 20.88-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 36 19.61 43.20 73.06 20.44 42.65 72.92 18.56 41.48 74.48 19.33 40.56 74.18 18.34 42.65 73.53 17.50 42.21 72.35 2 0 24.05-999 ?-999 ?-999 ? CH3 ACY B 74 mASP^D 37 17.86 41.51 75.61 17.09 42.16 75.61 19.62 40.99 77.17 19.99 42.17 77.29 18.20 40.66 76.74 18.08 39.19 76.37 2 0 27.01-999 ?-999 ?-999 ? CH3 ACY B 74 mGLY^D 38 20.43 39.96 77.39 20.01 39.06 77.30 22.73 40.17 76.49 23.94 40.32 76.60 21.83 40.19 77.72-999.99-999.99-999.99 1 0 27.11-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^D 39 22.13 40.02 75.32 21.13 40.07 75.34 23.09 41.01 73.25 22.13 41.71 72.91 22.90 39.78 74.11 22.25 38.68 73.29 3 0 26.03-999 ?-999 ?-999 ? CH3 ACY B 74 mILE^D 40 24.35 41.26 72.89 25.03 40.74 73.40 24.82 41.44 70.54 25.43 40.37 70.52 24.67 42.22 71.85 25.99 42.95 72.14 3 0 22.95-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^D 41 24.25 41.97 69.45 23.76 42.82 69.63 24.81 42.42 67.15 24.22 43.49 67.09 24.36 41.36 68.13 22.99 40.87 67.68 2 0 23.17-999 ?-999 ?-999 ? CH3 ACY B 74 mILE^D 42 25.86 42.13 66.38 26.29 41.25 66.56 25.96 42.60 63.94 26.15 41.42 63.60 26.30 43.08 65.35 27.78 43.47 65.46 3 0 21.36-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^D 43 25.43 43.52 63.14 25.40 44.44 63.54 25.60 44.08 60.79 26.20 45.11 61.12 24.93 43.21 61.82 23.44 43.51 61.74 3 0 21.63-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 44 25.48 43.67 59.53 25.08 42.75 59.44 24.79 44.51 57.36 24.21 43.49 57.02 25.89 44.47 58.39 27.15 43.92 57.73 2 0 21.37-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^D 45 24.47 45.70 56.87 24.87 46.49 57.34 24.40 46.04 54.44 25.13 47.03 54.33 23.59 45.79 55.71 22.55 46.88 55.89 3 0 21.39-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^D 46 24.30 45.14 53.46 23.73 44.34 53.67 24.04 45.94 51.16 23.26 45.22 50.54 24.99 45.37 52.20 25.62 44.08 51.69 2 0 23.57-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 47 24.12 47.25 50.97 24.84 47.71 51.49 23.33 47.34 48.66 22.33 47.19 47.95 23.20 47.92 50.07 23.48 49.42 50.07 2 0 23.09-999 ?-999 ?-999 ? CH3 ACY B 74 mSER^D 48 24.55 46.99 48.26 25.25 47.10 48.97 24.08 45.18 46.60 23.47 45.03 45.54 24.81 46.50 46.91 26.31 46.31 46.70 2 0 26.24-999 ?-999 ?-999 ? CH3 ACY B 74 mARG^D 49 24.18 44.22 47.52 24.80 44.43 48.28 22.09 43.12 48.07 21.29 42.19 48.10 23.44 42.97 47.40 24.19 41.81 48.06 2 0 28.50-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^D 50 21.82 44.29 48.63 22.53 44.99 48.49 20.29 43.38 50.36 19.26 42.70 50.24 20.59 44.51 49.38 19.41 44.67 48.42 2 0 26.42-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 51 21.17 43.16 51.32 21.98 43.75 51.30 21.69 42.38 53.60 22.71 43.08 53.62 20.93 42.12 52.31 21.30 40.75 51.75 2 0 26.57-999 ?-999 ?-999 ? CH3 ACY B 74 mVAL^D 52 21.20 41.82 54.70 20.35 41.31 54.58 22.40 40.65 56.47 21.78 39.63 56.27 21.89 41.98 55.96 21.01 42.66 57.02 3 0 24.86-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^D 53 23.56 40.70 57.13 23.96 41.61 57.17 24.43 39.76 59.21 24.94 40.81 59.61 24.16 39.53 57.74 25.48 39.17 57.05 2 0 26.27-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^D 54 24.10 38.77 60.02 23.56 38.04 59.61 26.02 38.51 61.38 26.43 37.46 60.92 24.52 38.80 61.40 23.78 37.74 62.21 3 0 26.05-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^D 55 26.83 39.45 61.87 26.37 40.25 62.25 28.86 38.75 63.15 29.85 38.01 63.12 28.28 39.29 61.84 28.98 40.60 61.45 2 0 25.64-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^D 56 28.28 39.11 64.29 27.46 39.67 64.19 27.84 38.73 66.72 26.95 39.59 66.74 28.85 38.69 65.57 30.09 39.51 65.91 2 0 25.96-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 57 27.96 37.79 67.65 28.72 37.17 67.50 27.78 37.42 70.10 28.60 36.49 70.20 27.04 37.69 68.79 25.96 36.63 68.56 2 0 26.91-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^D 58 27.48 38.25 71.10 26.81 38.95 70.86 26.99 38.16 73.49 26.02 38.92 73.40 28.07 38.15 72.43 28.97 39.34 72.70 3 0 27.15-999 ?-999 ?-999 ? CH3 ACY B 74 mALA^D 59 27.17 37.34 74.52 27.83 36.61 74.36 27.15 38.65 76.54 28.34 38.56 76.81 26.44 37.54 75.75 26.38 36.25 76.54 2 0 28.58-999 ?-999 ?-999 ? CH3 ACY B 74 mASP^D 60 26.43 39.71 76.89 25.48 39.67 76.57 27.83 40.39 78.88 28.80 41.05 79.25 27.00 40.81 77.66 25.88 41.76 78.11 2 0 26.34-999 ?-999 ?-999 ? CH3 ACY B 74 mASP^D 61 27.46 39.29 79.52 26.66 38.82 79.14 29.63 38.45 80.32 30.57 38.72 81.07 28.20 38.84 80.69 27.49 37.67 81.36 2 0 29.58-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 62 29.80 37.80 79.17 28.98 37.63 78.64 31.95 38.65 78.45 33.15 38.70 78.69 31.15 37.40 78.79 31.17 36.37 77.64 2 0 30.40-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^D 63 31.26 39.67 77.94 30.31 39.47 77.74 32.35 41.57 79.04 33.47 42.05 79.16 31.91 40.95 77.72 30.99 41.91 76.95 3 0 26.99-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 64 31.47 41.55 80.03 30.58 41.15 79.80 33.01 41.40 81.91 33.92 42.03 82.45 31.81 42.10 81.34 30.65 41.95 82.32 2 0 27.78-999 ?-999 ?-999 ? CH3 ACY B 74 mLEU^D 65 33.00 40.07 81.80 32.19 39.69 81.36 35.38 39.66 81.59 36.37 39.99 82.24 34.10 39.26 82.29 33.81 37.77 82.10 3 0 31.17-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^D 66 35.38 39.64 80.26 34.54 39.30 79.84 37.06 41.41 80.11 38.26 41.57 80.34 36.55 40.10 79.52 36.25 40.25 78.01 2 0 29.94-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^D 67 36.15 42.33 80.40 35.20 42.03 80.32 37.16 43.74 82.20 38.13 44.47 82.42 36.55 43.68 80.81 35.39 44.65 80.72 3 0 27.78-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^D 68 36.58 43.00 83.15 35.70 42.59 82.90 38.33 41.81 84.25 38.24 40.69 84.73 37.22 42.83 84.45 36.22 42.34 85.51 3 0 30.71-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^D 69 39.37 42.21 83.51 39.34 43.18 83.27 40.05 39.82 83.16 40.48 39.09 84.04 40.44 41.30 83.10 41.71 41.57 83.90 3 0 32.41-999 ?-999 ?-999 ? CH3 ACY B 74 mGLN^E 21 4.74 53.86 72.32 3.97 54.42 72.61 6.54 53.54 70.62 6.78 52.76 69.68 5.88 53.03 71.91 5.43 51.59 71.72 2 0 21.77-999 ?-999 ?-999 ? OXT ACY B 73 mPRO^E 22 6.87 54.84 70.57 6.67 55.35 71.40 8.95 55.10 69.24 9.61 54.86 70.25 7.47 55.44 69.36 7.34 56.94 69.62 3 0 18.84-999 ?-999 ?-999 ? CH3 ACY B 73 mTHR^E 23 9.46 55.09 68.01 8.78 55.12 67.28 11.24 56.08 66.74 10.45 56.35 65.84 10.90 55.03 67.78 11.37 53.63 67.29 2 0 16.75-999 ?-999 ?-999 ? OXT ACY B 74 mSER^E 24 12.41 56.70 66.86 12.95 56.49 67.67 14.22 57.42 65.32 15.03 56.75 65.96 12.81 57.64 65.81 12.60 59.10 66.22 2 0 13.67-999 ?-999 ?-999 ? OXT ACY B 74 mPHE^E 25 14.52 58.02 64.18 13.76 58.53 63.77 16.05 59.15 62.71 15.08 59.72 62.20 15.84 57.92 63.58 15.91 56.68 62.72 3 0 11.69-999 ?-999 ?-999 ? OXT ACY B 74 mPRO^E 26 17.31 59.55 62.54 17.97 59.01 63.05 17.82 60.30 60.18 18.03 59.14 59.83 17.67 60.68 61.67 19.03 61.10 62.23 3 0 9.62-999 ?-999 ?-999 ? OXT ACY B 74 mLEU^E 27 17.72 61.30 59.32 17.50 62.18 59.74 18.77 62.31 57.40 19.13 63.18 58.19 17.91 61.13 57.89 16.56 61.10 57.18 3 0 11.56-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^E 28 19.11 62.33 56.13 18.72 61.61 55.56 19.31 64.70 55.64 18.09 64.75 55.71 20.02 63.37 55.64 20.52 63.06 54.24 2 0 11.58-999 ?-999 ?-999 ? O ACY B 74 mHIS^E 29 20.08 65.78 55.60 21.06 65.59 55.67 18.50 67.45 56.53 17.42 67.98 56.23 19.51 67.11 55.45 18.85 67.23 54.10 3 0 11.50-999 ?-999 ?-999 ? O ACY B 74 mASN^E 30 18.84 67.15 57.77 19.72 66.67 57.84 16.62 66.87 58.87 15.72 67.32 59.55 18.01 67.49 58.91 17.92 69.01 59.08 2 0 9.68-999 ?-999 ?-999 ? O ACY B 74 mHIS^E 31 16.43 65.84 58.06 17.19 65.62 57.44 15.22 64.11 59.26 16.30 63.82 59.78 15.17 65.11 58.12 14.88 64.40 56.79 3 0 12.40-999 ?-999 ?-999 ? OXT ACY B 74 mPHE^E 32 14.07 63.57 59.64 13.26 63.96 59.22 12.73 61.73 60.57 11.70 62.30 60.22 14.05 62.49 60.62 14.28 63.02 62.02 3 0 12.08-999 ?-999 ?-999 ? OXT ACY B 74 mGLY^E 33 12.78 60.45 60.90 13.68 60.11 61.16 11.13 59.24 62.27 11.92 59.18 63.20 11.59 59.62 60.88-999.99-999.99-999.99 1 0 13.11-999 ?-999 ?-999 ? CH3 ACY B 73 mVAL^E 34 9.84 59.00 62.42 9.29 59.22 61.62 8.39 57.30 63.27 7.49 57.47 62.45 9.31 58.45 63.65 8.52 59.50 64.44 3 0 13.80-999 ?-999 ?-999 ? CH3 ACY B 73 mMETE 35 8.62 56.12 63.85 9.43 56.09 64.43 6.82 54.74 64.80 7.29 54.40 65.89 7.72 55.00 63.60 8.49 53.72 63.26 2 0 15.15-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^E 36 5.51 54.90 64.59 5.29 55.15 63.64 3.44 53.69 65.26 2.61 53.94 64.38 4.51 54.72 65.64 3.86 56.06 65.98 2 0 15.76-999 ?-999 ?-999 ? CH3 ACY B 73 mASP^E 37 3.48 52.54 65.94 4.24 52.52 66.59 2.09 51.14 64.31 0.91 50.96 64.04 2.54 51.43 65.75 1.33 51.54 66.71 2 0 18.06-999 ?-999 ?-999 ? CH3 ACY B 73 mGLY^E 38 3.06 51.06 63.41 3.97 51.30 63.74 2.73 51.81 61.07 2.45 51.62 59.89 2.78 50.65 62.04-999.99-999.99-999.99 1 0 16.73-999 ?-999 ?-999 ? CH3 ACY B 73 mTYR^E 39 3.00 53.02 61.57 3.21 53.02 62.55 4.29 54.99 60.81 4.69 55.47 61.87 2.96 54.21 60.74 1.78 55.11 61.13 3 0 13.00-999 ?-999 ?-999 ? CH3 ACY B 73 mILE^E 40 4.96 55.08 59.67 4.57 54.55 58.92 5.82 57.30 59.14 5.11 57.52 58.17 6.17 55.88 59.54 7.05 55.34 58.41 3 0 11.76-999 ?-999 ?-999 ? CH3 ACY B 73 mLYS^E 41 6.34 58.28 59.87 6.82 57.98 60.69 7.58 60.31 59.31 8.38 60.26 60.23 6.20 59.66 59.44 5.33 60.44 60.42 2 0 8.87-999 ?-999 ?-999 ? CH3 ACY B 73 mILE^E 42 7.83 60.90 58.14 7.08 60.84 57.49 8.93 63.10 57.98 8.01 63.67 57.41 9.10 61.58 57.86 9.55 61.28 56.42 3 0 8.98-999 ?-999 ?-999 ? CH3 ACY B 73 mTYR^E 43 9.83 63.74 58.72 10.55 63.15 59.10 11.05 65.85 58.49 12.05 65.18 58.23 9.76 65.18 58.95 9.61 65.47 60.44 3 0 9.13-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^E 44 11.03 67.18 58.44 10.12 67.59 58.53 12.31 69.06 59.26 11.29 69.67 59.55 12.26 67.93 58.25 12.32 68.53 56.86 2 0 10.94-999 ?-999 ?-999 ? O ACY B 73 mTYR^E 45 13.48 69.33 59.80 14.21 68.67 59.60 14.45 71.53 59.81 15.55 71.24 59.35 13.66 70.52 60.62 14.38 70.20 61.93 3 0 12.79-999 ?-999 ?-999 ? OXT ACY B 74 mASN^E 46 13.88 72.71 59.63 12.95 72.79 59.99 15.16 74.77 59.95 14.55 75.79 60.29 14.58 73.79 58.95 13.67 74.51 57.96 2 0 14.24-999 ?-999 ?-999 ? O ACY B 74 mGLU^E 47 16.35 74.45 60.43 16.73 73.61 60.03 16.91 76.72 61.15 16.47 77.47 62.02 17.05 75.24 61.43 18.53 74.85 61.43 2 0 12.38-999 ?-999 ?-999 ? O ACY B 74 mSER^E 48 17.26 77.15 59.95 17.49 76.43 59.30 15.96 79.26 59.86 15.89 80.38 60.37 17.31 78.58 59.64 17.74 78.80 58.19 2 0 15.34-999 ?-999 ?-999 ? O ACY B 74 mARG^E 49 14.88 78.59 59.47 15.07 77.72 59.02 13.01 78.71 61.06 11.93 79.13 61.46 13.56 79.13 59.69 12.61 78.70 58.58 2 0 16.94-999 ?-999 ?-999 ? O ACY B 73 mASN^E 50 13.79 77.89 61.77 14.69 77.73 61.36 11.99 76.66 62.93 11.10 76.92 63.75 13.36 77.31 63.03 13.36 78.35 64.15 2 0 15.91-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^E 51 11.82 75.82 61.91 12.65 75.61 61.40 10.60 73.75 61.39 11.58 73.25 60.85 10.51 75.25 61.59 9.96 75.89 60.31 2 0 13.33-999 ?-999 ?-999 ? O ACY B 73 mVAL^E 52 9.56 73.03 61.81 8.89 73.55 62.34 8.16 71.36 60.72 7.14 72.00 60.99 9.44 71.60 61.51 9.37 70.73 62.79 3 0 10.92-999 ?-999 ?-999 ? O ACY B 73 mLYS^E 53 8.20 70.46 59.74 9.11 70.09 59.56 7.01 68.60 58.60 8.08 67.97 58.51 6.99 70.06 59.03 6.70 70.98 57.82 2 0 7.12-999 ?-999 ?-999 ? O ACY B 73 mLEU^E 54 5.82 68.06 58.36 5.06 68.69 58.45 5.85 66.50 56.49 5.09 67.05 55.70 5.66 66.66 57.99 4.28 66.16 58.38 3 0 -5.09-999 ?-999 ?-999 ? C ACY B 73s mLYS^E 55 6.85 65.75 56.10 7.38 65.32 56.83 6.34 64.42 54.09 5.75 64.57 53.02 7.14 65.58 54.69 8.64 65.43 54.46 2 0 5.37-999 ?-999 ?-999 ? CH3 ACY B 73 mLYS^E 56 6.31 63.28 54.77 6.84 63.29 55.62 5.01 61.24 55.40 5.54 61.21 56.50 5.54 62.13 54.28 6.35 61.27 53.29 2 0 5.12-999 ?-999 ?-999 ? CH3 ACY B 73 mGLU^E 57 3.94 60.51 55.11 3.60 60.64 54.18 3.06 58.31 55.33 2.59 58.31 54.19 3.32 59.60 56.06 1.99 60.17 56.59 2 0 6.35-999 ?-999 ?-999 ? CH3 ACY B 73 mTYR^E 58 3.33 57.19 55.99 3.49 57.32 56.97 2.97 54.83 56.33 3.21 54.97 57.53 3.36 55.91 55.32 4.78 55.74 54.73 3 0 9.83-999 ?-999 ?-999 ? CH3 ACY B 73 mALA^E 59 2.31 53.77 55.86 2.14 53.79 54.88 2.49 51.37 56.27 2.57 51.10 55.07 1.88 52.68 56.74 0.36 52.58 56.76 2 0 13.08-999 ?-999 ?-999 ? CH3 ACY B 73 mASP^E 60 2.92 50.54 57.23 2.64 50.80 58.15 3.15 48.51 55.79 3.88 47.71 55.19 3.73 49.37 56.91 4.01 48.53 58.16 2 0 16.49-999 ?-999 ?-999 ? CH3 ACY B 73 mASP^E 61 1.86 48.67 55.52 1.37 49.28 56.14 2.06 48.20 53.13 1.93 49.21 52.43 1.23 47.99 54.39 -0.20 48.47 54.19 2 0 17.59-999 ?-999 ?-999 ? CH3 ACY B 73 mLEU^E 63 3.41 46.58 49.47 3.59 47.55 49.33 2.90 44.23 48.89 3.88 43.49 49.06 3.08 45.65 48.38 4.18 45.69 47.31 3 0 20.90-999 ?-999 ?-999 ? CH3 ACY B 73 mPRO^F 20 8.40 56.97 83.49 7.41 57.06 83.50 10.27 55.86 82.39 9.65 54.79 82.31 9.86 56.84 83.48 10.18 56.25 84.86 3 0 23.20-999 ?-999 ?-999 ? OXT ACY B 74 mGLN^F 21 11.28 56.20 81.58 11.69 57.08 81.79 12.70 56.02 79.55 12.31 56.79 78.68 11.71 55.33 80.48 10.51 54.84 79.67 2 0 20.78-999 ?-999 ?-999 ? OXT ACY B 74 mPRO^F 22 13.99 55.71 79.70 14.15 54.89 80.25 15.14 56.41 77.58 14.80 55.38 76.99 15.05 56.52 79.10 16.31 55.92 79.72 3 0 17.44-999 ?-999 ?-999 ? OXT ACY B 74 mTHR^F 23 15.61 57.49 76.97 15.68 58.29 77.57 17.23 58.43 75.44 17.35 59.44 76.13 15.98 57.54 75.57 14.86 58.12 74.70 2 0 14.11-999 ?-999 ?-999 ? OXT ACY B 74 mSER^F 24 18.15 58.05 74.56 17.90 57.24 74.02 19.64 59.12 72.96 18.98 58.61 72.05 19.41 58.76 74.41 20.54 57.87 74.88 2 0 11.02-999 ?-999 ?-999 ? OXT ACY B 74 mPHE^F 25 20.61 59.98 72.73 21.15 60.22 73.54 22.30 61.03 71.35 22.88 61.40 72.39 20.86 60.51 71.41 19.86 61.61 71.12 3 0 7.41-999 ?-999 ?-999 ? OXT ACY B 74 mPRO^F 26 22.90 61.05 70.15 22.32 60.76 69.38 24.41 62.97 69.81 23.47 63.60 69.33 24.29 61.47 70.02 24.74 60.74 68.76 3 0 -5.04-999 ?-999 ?-999 ? CH3 ACY B 74s mLEU^F 27 25.57 63.53 70.16 26.21 62.90 70.61 27.29 64.99 69.33 27.97 63.98 69.25 25.87 64.93 69.90 25.77 65.74 71.20 3 0 -3.68-999 ?-999 ?-999 ? OXT ACY B 74s mGLU^F 28 27.75 66.17 68.93 27.09 66.92 69.02 30.16 66.00 69.49 29.87 65.96 70.69 29.10 66.32 68.42 29.32 67.74 67.89 2 0 4.79-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^F 29 31.40 65.80 69.02 31.45 65.88 68.03 32.33 64.54 70.97 32.68 64.82 72.11 32.58 65.51 69.84 33.22 66.78 70.41 3 0 8.19-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^F 30 31.76 63.40 70.64 31.44 63.36 69.70 30.78 62.64 72.80 30.83 61.96 73.82 31.62 62.29 71.59 32.99 61.78 72.01 2 0 8.58-999 ?-999 ?-999 ? CH3 ACY B 74 mHIS^F 31 30.02 63.72 72.70 30.20 64.30 71.91 27.79 63.23 73.30 27.64 62.81 72.15 29.02 63.99 73.71 28.68 65.47 73.80 3 0 8.46-999 ?-999 ?-999 ? CH3 ACY B 74 mPHE^F 32 26.89 63.08 74.25 27.15 63.46 75.13 24.71 62.83 75.11 25.13 63.44 76.08 25.65 62.40 74.00 25.85 60.90 73.98 3 0 7.94-999 ?-999 ?-999 ? OXT ACY B 74 mGLY^F 33 23.43 62.54 74.95 23.21 61.99 74.15 21.45 61.92 76.18 21.30 60.99 75.39 22.46 63.00 75.90-999.99-999.99-999.99 1 0 9.30-999 ?-999 ?-999 ? OXT ACY B 74 mVAL^F 34 20.77 62.03 77.31 21.05 62.78 77.91 18.56 61.83 78.31 18.77 62.78 79.07 19.71 61.10 77.63 20.21 59.91 78.49 3 0 12.18-999 ?-999 ?-999 ? OXT ACY B 74 mMETF 35 17.35 61.38 78.00 17.36 60.63 77.34 15.45 60.89 79.44 15.12 59.79 78.99 16.12 61.93 78.55 15.19 62.35 77.41 2 0 14.22-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^F 36 15.24 61.24 80.70 15.47 62.19 80.91 13.78 60.98 82.66 14.24 61.60 83.62 14.72 60.29 81.66 15.88 59.61 82.39 2 0 17.93-999 ?-999 ?-999 ? OXT ACY B 74 mASP^F 37 12.48 60.87 82.41 12.27 60.35 81.58 11.67 62.96 83.44 12.14 63.42 84.48 11.47 61.45 83.28 11.49 60.77 84.65 2 0 20.69-999 ?-999 ?-999 ? OXT ACY B 74 mGLY^F 38 11.32 63.72 82.41 11.03 63.20 81.60 12.75 65.79 82.60 12.88 67.02 82.63 11.37 65.17 82.46-999.99-999.99-999.99 1 0 19.64-999 ?-999 ?-999 ? OXT ACY B 74 mTYR^F 39 13.77 64.94 82.67 13.52 63.98 82.58 16.06 65.09 81.68 16.09 63.97 81.16 15.15 65.40 82.87 15.73 64.79 84.14 3 0 17.88-999 ?-999 ?-999 ? OXT ACY B 74 mILE^F 40 16.80 66.10 81.24 16.65 66.97 81.72 19.16 66.02 80.66 19.55 67.04 81.24 17.73 65.93 80.14 17.51 67.00 79.05 3 0 14.27-999 ?-999 ?-999 ? OXT ACY B 74 mLYS^F 41 19.94 64.95 80.48 19.50 64.19 80.00 22.31 64.81 79.81 22.20 63.90 78.98 21.32 64.92 80.97 21.55 63.76 81.96 2 0 14.05-999 ?-999 ?-999 ? OXT ACY B 74 mILE^F 42 23.27 65.73 79.76 23.23 66.40 80.50 25.59 65.19 79.22 26.05 65.58 80.29 24.27 65.74 78.70 24.54 67.15 78.18 3 0 11.58-999 ?-999 ?-999 ? OXT ACY B 74 mTYR^F 43 26.21 64.31 78.45 25.75 64.10 77.59 28.54 63.83 77.79 28.23 64.10 76.64 27.48 63.71 78.87 27.31 62.23 79.11 3 0 12.53-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^F 44 29.79 63.60 78.17 29.93 63.56 79.16 31.57 62.10 77.44 31.79 61.73 78.58 30.85 63.41 77.21 31.91 64.49 77.31 2 0 12.44-999 ?-999 ?-999 ? CH3 ACY B 74 mTYR^F 45 31.91 61.40 76.38 31.48 61.67 75.52 34.17 60.82 75.94 34.24 61.23 74.79 32.87 60.31 76.50 32.42 59.06 75.76 3 0 13.47-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^F 46 35.20 60.82 76.76 35.00 60.54 77.70 37.31 59.95 76.03 37.86 59.36 76.94 36.52 61.20 76.30 37.22 62.01 77.36 2 0 15.45-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^F 47 37.34 59.52 74.77 36.87 60.12 74.12 39.45 58.24 74.86 39.95 57.19 75.26 38.01 58.29 74.38 37.99 58.13 72.87 2 0 16.30-999 ?-999 ?-999 ? CH3 ACY B 74 mSER^F 48 40.11 59.37 74.82 39.55 60.17 74.57 41.79 59.04 76.56 42.71 58.25 76.85 41.52 59.44 75.11 41.99 60.86 74.85 2 0 19.14-999 ?-999 ?-999 ? CH3 ACY B 74 mARG^F 49 41.00 59.62 77.46 40.34 60.26 77.07 40.21 58.13 79.27 40.17 57.72 80.42 41.10 59.33 78.89 40.69 60.55 79.71 2 0 20.90-999 ?-999 ?-999 ? CH3 ACY B 74 mASN^F 50 39.51 57.58 78.29 39.70 57.97 77.38 37.63 56.83 79.70 37.51 56.05 80.63 38.54 56.51 78.52 39.24 55.17 78.76 2 0 19.76-999 ?-999 ?-999 ? CH3 ACY B 74 mGLU^F 51 36.98 57.98 79.65 37.10 58.53 78.83 34.89 59.08 80.40 34.89 59.94 79.52 36.17 58.35 80.78 37.02 59.12 81.79 2 0 19.21-999 ?-999 ?-999 ? CH3 ACY B 74 mVAL^F 52 33.79 58.73 81.06 33.93 58.00 81.73 32.25 60.35 81.94 32.54 60.05 83.08 32.51 59.36 80.83 31.38 58.35 80.85 3 0 17.14-999 ?-999 ?-999 ? CH3 ACY B 74 mLYS^F 53 31.74 61.52 81.61 31.55 61.64 80.63 30.12 63.18 82.39 29.70 63.38 81.26 31.47 62.54 82.61 32.55 63.63 82.62 2 0 17.65-999 ?-999 ?-999 ? OXT ACY B 74 mLEU^F 54 29.41 63.47 83.47 29.80 63.18 84.34 28.58 65.61 83.13 29.48 66.08 83.83 28.16 64.19 83.33 27.32 64.06 84.58 3 0 16.89-999 ?-999 ?-999 ? OXT ACY B 74 mLYS^F 55 27.94 66.30 82.19 27.21 65.81 81.72 27.26 68.74 82.22 27.59 69.89 82.56 28.33 67.68 81.89 28.84 67.79 80.45 2 0 15.58-999 ?-999 ?-999 ? OXT ACY B 74 mLYS^F 56 25.98 68.38 82.13 25.83 67.43 81.88 23.65 68.59 82.60 23.52 67.48 82.11 24.93 69.36 82.39 24.75 70.31 81.20 2 0 15.69-999 ?-999 ?-999 ? OXT ACY B 74 mGLU^F 57 22.72 69.18 83.34 22.99 70.05 83.76 20.30 69.62 83.54 20.47 70.68 84.14 21.41 68.58 83.50 21.36 67.69 84.74 2 0 16.73-999 ?-999 ?-999 ? OXT ACY B 74 mTYR^F 58 19.17 69.31 82.91 19.19 68.42 82.46 16.72 69.45 83.17 16.70 68.21 83.20 18.02 70.21 82.90 17.89 70.91 81.55 3 0 17.28-999 ?-999 ?-999 ? OXT ACY B 74 mASP^F 60 13.32 71.71 82.73 14.16 72.05 83.16 12.65 73.80 81.50 13.11 74.80 82.06 12.22 72.57 82.29 11.38 73.02 83.49 2 0 20.11-999 ?-999 ?-999 ? OXT ACY B 74 mASP^F 61 12.44 73.71 80.18 12.01 72.85 79.90 11.58 75.32 78.51 10.50 75.53 79.10 12.82 74.77 79.25 13.87 74.25 78.25 2 0 18.51-999 ?-999 ?-999 ? OXT ACY B 74