HEADER UNKNOWN FUNCTION 25-JAN-07 2OOJ COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; SOURCE 3 ORGANISM_TAXID: 211586; SOURCE 4 STRAIN: MR-1; SOURCE 5 GENE: NP_717203.1, SO_1590; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 3 8 HET MSE A 32 13 HET MSE A 50 8 HET MSE A 54 8 HET MSE A 88 8 HET MSE A 115 8 HET MSE B 1 4 HET MSE B 3 8 HET MSE B 32 16 HET MSE B 50 8 HET MSE B 54 13 HET MSE B 88 8 HET MSE B 115 8 HET ACT A 141 4 HET ACT B 141 4 SITE 1 AC1 5 GLU A 49 ILE A 66 TYR B 20 ALA B 21 SITE 1 AC2 6 TYR A 20 ALA A 21 LEU A 51 GLY B 48 mGLU.A 2 61.95 7.28 -2.66 62.25 8.22 -2.83 60.01 5.74 -2.73 59.54 4.65 -3.12 61.50 5.88 -2.41 61.78 5.47 -0.97 2 0 29.37-999 ?-999 ?-999 ? CH3 ACT A 141 mMETA 3 59.27 6.84 -2.59 59.78 7.65 -2.32 57.51 7.13 -4.27 58.03 8.11 -4.82 57.82 6.80 -2.82 57.09 7.81 -1.93 2 0 26.33-999 ?-999 ?-999 ? CH3 ACT A 141 mTHR^A 4 56.65 6.34 -4.90 56.46 5.47 -4.43 54.92 7.70 -5.82 54.24 7.50 -4.81 56.04 6.74 -6.17 55.45 5.54 -6.90 2 0 26.24-999 ?-999 ?-999 ? CH3 ACT A 141 mLYS^A 5 54.77 8.75 -6.62 55.39 8.75 -7.41 52.94 10.04 -7.60 53.45 10.43 -8.64 53.79 9.79 -6.36 54.48 11.09 -5.96 2 0 25.45-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^A 6 51.63 9.80 -7.48 51.37 9.44 -6.59 49.52 10.97 -8.10 49.28 11.11 -6.91 50.66 10.05 -8.57 50.08 8.73 -9.15 3 0 24.57-999 ?-999 ?-999 ? CH3 ACT A 141 mTHR^A 7 48.89 11.63 -9.06 49.30 11.53 -9.96 46.65 12.06 -9.80 46.96 11.58 -10.90 47.71 12.44 -8.81 48.01 13.97 -9.01 2 0 23.96-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 8 45.40 12.36 -9.44 45.29 12.68 -8.51 43.02 12.77 -9.76 43.04 13.39 -8.73 44.29 12.21 -10.35-999.99-999.99-999.99 1 0 23.21-999 ?-999 ?-999 ? CH3 ACT A 141 mLYS^A 9 41.90 12.48 -10.43 42.05 11.93 -11.25 39.83 11.84 -9.30 39.99 10.66 -9.58 40.59 12.94 -10.01 39.83 13.43 -11.24 2 0 21.99-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 10 38.95 12.22 -8.38 39.01 13.17 -8.08 36.65 11.95 -7.71 36.51 13.19 -7.70 38.01 11.28 -7.88 38.52 10.58 -6.61 3 0 18.74-999 ?-999 ?-999 ? CH3 ACT A 141 mASP^A 11 35.65 11.10 -7.67 35.93 10.17 -7.91 33.90 10.82 -6.00 34.24 9.66 -5.76 34.28 11.47 -7.32 33.33 10.97 -8.40 2 0 17.60-999 ?-999 ?-999 ? OXT ACT A 141 mVAL^A 12 33.13 11.53 -5.16 32.91 12.46 -5.47 31.19 11.25 -3.69 30.71 12.30 -4.05 32.66 10.97 -3.91 33.46 11.52 -2.71 3 0 14.65-999 ?-999 ?-999 ? OXT ACT A 141 mLYS^A 13 30.50 10.25 -3.17 31.03 9.41 -3.07 29.03 9.96 -1.31 29.54 8.89 -0.93 29.10 10.36 -2.78 28.24 9.43 -3.63 2 0 13.72-999 ?-999 ?-999 ? OXT ACT A 141 mLEU^A 14 28.46 10.84 -0.51 28.26 11.72 -0.94 26.68 10.17 0.91 25.88 10.60 0.07 28.16 10.55 0.86 28.43 11.75 1.78 3 0 12.16-999 ?-999 ?-999 ? OXT ACT A 141 mTHR^A 15 26.34 9.29 1.82 27.11 8.81 2.24 24.77 9.17 3.64 25.48 8.49 4.37 24.95 9.08 2.14 24.56 7.68 1.70 2 0 11.95-999 ?-999 ?-999 ? OXT ACT A 141 mPRO^A 16 23.82 9.98 4.11 23.27 10.48 3.44 23.20 8.76 6.18 22.44 8.02 5.57 23.66 10.09 5.57 22.60 11.16 5.73 3 0 11.39-999 ?-999 ?-999 ? O ACT B 141 mGLU^A 17 23.69 8.48 7.38 24.40 9.11 7.68 22.90 7.79 9.60 23.16 8.91 9.95 23.22 7.34 8.18 24.27 6.24 8.21 2 0 9.11-999 ?-999 ?-999 ? O ACT B 141 mASN.A 18 22.28 6.93 10.40 22.05 6.05 9.97 23.15 6.96 12.70 23.66 5.82 12.70 21.98 7.29 11.79 20.74 6.57 12.29 2 0 7.75-999 ?-999 ?-999 ? O ACT B 141 mALA.A 19 23.60 7.95 13.47 23.10 8.81 13.36 24.21 7.10 15.65 23.10 7.39 16.09 24.73 7.75 14.38 25.42 9.06 14.69 2 0 4.26-999 ?-999 ?-999 ? O ACT B 141 mTYR.A 20 25.01 6.22 16.24 25.89 6.09 15.78 24.53 6.45 18.61 23.60 6.37 19.39 24.62 5.49 17.45 25.66 4.45 17.81 3 0 -3.76-999 ?-999 ?-999 ? OXT ACT B 141s mALA.A 21 25.54 7.31 18.75 26.22 7.32 18.02 25.01 9.52 19.57 24.84 9.85 18.39 25.61 8.16 19.90 27.09 8.29 20.37 2 0 -3.64-999 ?-999 ?-999 ? OXT ACT B 141s mTHR.A 22 24.73 10.31 20.60 24.90 9.90 21.49 25.14 12.71 20.98 25.60 12.57 22.08 24.20 11.65 20.41 22.81 11.83 21.09 2 0 6.55-999 ?-999 ?-999 ? OXT ACT B 141 mGLY.A 23 25.37 13.79 20.23 24.90 13.78 19.34 25.57 15.70 21.77 24.35 15.88 21.78 26.21 14.88 20.67-999.99-999.99-999.99 1 0 8.16-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL.A 24 26.38 16.18 22.70 27.33 15.85 22.63 26.83 18.31 23.83 27.94 18.31 23.31 25.91 17.10 23.74 25.75 16.40 25.12 3 0 11.54-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY.A 25 26.36 19.35 24.49 25.43 19.26 24.84 27.51 21.24 23.38 28.57 21.87 23.26 27.16 20.54 24.66-999.99-999.99-999.99 1 0 14.42-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY.A 26 26.63 21.12 22.39 25.84 20.54 22.57 27.47 20.94 20.10 27.60 21.38 18.98 26.84 21.81 21.15-999.99-999.99-999.99 1 0 14.19-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL.A 27 27.86 19.72 20.46 27.76 19.52 21.44 27.26 18.11 18.74 26.22 17.76 19.33 28.40 18.76 19.51 29.22 17.67 20.24 3 0 10.59-999 ?-999 ?-999 ? CH3 ACT B 141 mASN^A 28 27.48 17.94 17.44 28.29 18.41 17.11 27.47 16.03 15.92 28.48 16.29 15.28 26.64 17.15 16.57 26.05 18.10 15.52 2 0 9.24-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^A 29 27.04 14.80 16.11 26.20 14.73 16.65 27.03 13.15 14.33 25.83 13.30 14.16 27.72 13.64 15.59 27.74 12.54 16.62 3 0 5.78-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^A 30 27.81 12.55 13.45 28.77 12.48 13.73 27.95 10.70 11.84 29.06 10.38 12.30 27.31 12.03 12.19-999.99-999.99-999.99 1 0 5.81-999 ?-999 ?-999 ? O ACT B 141 mARG^A 31 27.22 9.93 11.05 26.27 10.23 10.93 27.28 8.86 8.97 26.16 9.23 8.72 27.75 8.77 10.40 27.27 7.50 11.05 2 0 5.24-999 ?-999 ?-999 ? O ACT B 141 mMETA 32 28.19 8.58 8.04 29.10 8.38 8.41 28.52 7.37 5.93 29.61 6.94 6.29 27.88 8.56 6.62 28.41 9.82 5.96 2 0 8.84-999 ?-999 ?-999 ? O ACT B 141 mALA^A 33 27.83 6.86 4.91 26.90 7.24 4.84 29.09 6.57 2.87 28.68 7.62 2.41 28.36 5.85 4.00 27.24 4.97 3.43 2 0 6.99-999 ?-999 ?-999 ? OXT ACT A 141 mLEU^A 34 30.23 6.00 2.46 30.43 5.12 2.90 31.18 5.69 0.25 31.37 4.49 0.38 31.10 6.60 1.47 32.55 6.78 1.99 3 0 7.89-999 ?-999 ?-999 ? OXT ACT A 141 mASP^A 35 31.01 6.29 -0.92 30.74 7.25 -0.83 32.06 6.56 -3.00 31.73 7.74 -3.14 31.20 5.62 -2.20 29.85 5.38 -2.90 2 0 9.86-999 ?-999 ?-999 ? OXT ACT A 141 mLYS^A 36 33.19 6.06 -3.49 33.38 5.11 -3.25 34.52 6.16 -5.57 34.57 4.94 -5.62 34.07 6.88 -4.31 35.32 7.24 -3.54 2 0 12.46-999 ?-999 ?-999 ? OXT ACT A 141 mTHR^A 37 34.85 6.94 -6.58 34.64 7.91 -6.42 36.72 7.21 -8.09 36.68 8.46 -8.15 35.47 6.43 -7.80 34.53 6.51 -9.00 2 0 15.54-999 ?-999 ?-999 ? OXT ACT A 141 mPHE^A 38 37.83 6.49 -8.20 37.71 5.51 -8.03 39.39 6.92 -10.02 39.21 5.84 -10.56 39.10 7.11 -8.56 40.24 6.50 -7.74 3 0 17.56-999 ?-999 ?-999 ? CH3 ACT A 141 mTYR.A 39 39.87 7.97 -10.66 39.91 8.80 -10.11 41.79 8.15 -12.16 42.39 8.83 -11.32 40.28 7.92 -12.05 39.53 9.01 -12.84 3 0 21.29-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY.A 40 42.38 7.60 -13.21 41.76 7.02 -13.74 44.73 6.67 -13.18 44.48 5.50 -13.48 43.79 7.81 -13.56-999.99-999.99-999.99 1 0 23.79-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU.A 41 45.83 6.99 -12.52 45.94 7.96 -12.30 46.19 5.01 -11.11 46.41 3.79 -11.17 46.78 5.95 -12.16 48.11 6.55 -11.72 2 0 23.53-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^A 42 45.38 5.56 -10.21 45.44 6.56 -10.15 43.14 4.78 -10.05 42.48 5.81 -10.12 44.51 4.76 -9.38 44.45 5.32 -7.95 3 0 19.77-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^A 43 42.75 3.64 -10.61 43.41 2.89 -10.51 40.69 2.53 -10.49 40.89 1.32 -10.60 41.47 3.53 -11.30 41.69 3.02 -12.73 2 0 19.87-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^A 44 39.78 3.02 -9.67 39.50 3.96 -9.85 37.93 2.70 -8.09 37.55 3.85 -8.31 39.24 2.20 -8.59 40.24 2.15 -7.42 2 0 16.42-999 ?-999 ?-999 ? CH3 ACT A 141 mARG^A 45 37.27 1.82 -7.38 37.70 0.92 -7.39 36.26 1.87 -5.18 36.97 0.94 -4.84 36.02 2.14 -6.65 34.87 1.24 -7.10 2 0 13.43-999 ?-999 ?-999 ? OXT ACT A 141 mSER^A 46 35.66 2.67 -4.30 35.15 3.43 -4.70 34.42 2.56 -2.21 33.53 3.24 -2.71 35.76 2.41 -2.87 36.79 3.31 -2.18 2 0 9.90-999 ?-999 ?-999 ? OXT ACT A 141 mGLN^A 47 34.27 1.81 -1.13 35.01 1.14 -0.99 33.70 1.93 1.19 34.64 1.23 1.51 33.17 1.92 -0.22 32.24 0.72 -0.34 2 0 6.56-999 ?-999 ?-999 ? OXT ACT A 141 mGLY^A 48 33.04 2.68 2.05 32.33 3.25 1.64 32.38 3.47 4.27 31.27 3.75 3.83 33.34 2.65 3.47-999.99-999.99-999.99 1 0 3.77-999 ?-999 ?-999 ? OXT ACT A 141 mGLU^A 49 32.82 3.87 5.47 33.72 3.52 5.73 32.89 5.79 6.95 34.09 5.59 7.07 32.01 4.76 6.30 31.21 4.02 7.37 2 0 -4.44-999 ?-999 ?-999 ? C ACT A 141s mMETA 50 32.26 6.91 7.29 31.29 6.92 7.04 32.14 8.33 9.23 30.92 8.23 9.24 32.90 8.02 7.97 32.87 9.23 7.05 2 0 7.40-999 ?-999 ?-999 ? O ACT A 141 mLEU^A 51 32.83 8.70 10.30 33.81 8.57 10.21 32.67 10.70 11.66 33.84 10.99 11.39 32.17 9.26 11.49 32.48 8.47 12.77 3 0 -5.39-999 ?-999 ?-999 ? O ACT B 141s mSER^A 52 31.83 11.54 12.20 31.00 11.10 12.56 31.62 13.54 13.61 30.69 13.02 14.24 32.07 12.97 12.27 31.35 13.67 11.13 2 0 6.90-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^A 53 32.29 14.61 14.03 33.09 14.85 13.48 32.11 16.84 14.87 33.21 17.27 14.57 31.90 15.36 15.19 32.76 14.93 16.41 2 0 7.33-999 ?-999 ?-999 ? CH3 ACT B 141 mMETA 54 31.02 17.59 14.87 30.20 17.05 15.07 30.82 19.63 15.99 30.03 19.15 16.78 30.97 19.02 14.62 29.69 19.33 13.79 2 0 10.81-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^A 55 31.55 20.70 16.26 32.14 20.98 15.51 30.73 22.71 17.36 30.35 23.05 16.25 31.49 21.41 17.56 32.93 21.71 18.11 2 0 12.94-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^A 56 30.52 23.44 18.46 30.91 23.05 19.29 30.67 25.88 17.96 30.20 27.01 17.85 29.79 24.72 18.42 29.17 24.99 19.78 2 0 16.21-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^A 57 31.93 25.63 17.69 32.20 24.67 17.79 33.02 26.51 15.79 33.18 25.40 15.28 32.83 26.67 17.27 34.16 26.58 18.04 3 0 18.33-999 ?-999 ?-999 ? CH3 ACT B 141 mLYS^A 58 32.98 27.63 15.07 32.88 28.48 15.59 34.43 27.00 13.18 35.49 27.35 13.71 33.08 27.56 13.61 32.82 28.93 12.95 2 0 19.57-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^A 59 34.37 26.13 12.18 33.43 25.93 11.89 36.27 24.53 12.46 37.42 24.16 12.18 35.56 25.55 11.59-999.99-999.99-999.99 1 0 18.72-999 ?-999 ?-999 ? CH3 ACT B 141 mSER^A 60 35.61 24.10 13.54 34.71 24.50 13.67 35.36 21.83 14.37 34.19 21.83 14.72 36.20 23.12 14.43 36.34 23.68 15.84 2 0 16.06-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^A 61 35.99 20.74 13.92 36.96 20.88 13.74 36.30 18.33 13.58 37.48 18.57 13.39 35.30 19.47 13.70 34.47 19.54 12.45 2 0 12.62-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^A 62 35.83 17.09 13.73 34.87 17.03 14.00 35.99 14.93 12.61 34.77 14.82 12.65 36.70 15.94 13.49-999.99-999.99-999.99 1 0 10.63-999 ?-999 ?-999 ? CH3 ACT B 141 mTYR^A 63 36.76 14.22 11.82 37.72 14.50 11.85 37.13 11.95 11.05 38.37 12.12 11.15 36.21 13.13 10.98 36.11 13.59 9.51 3 0 9.88-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^A 64 36.58 10.74 10.94 35.59 10.72 11.02 36.71 8.71 9.71 35.48 8.78 9.59 37.43 9.56 10.73 37.69 8.73 12.02 3 0 9.88-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^A 65 37.44 7.85 9.05 38.42 7.88 9.25 37.69 5.71 7.83 38.92 5.70 8.06 36.84 6.94 8.09 36.52 7.72 6.76 2 0 7.09-999 ?-999 ?-999 ? CH3 ACT A 141 mILE^A 66 37.04 4.66 7.35 36.05 4.75 7.41 37.01 3.16 5.49 35.77 3.10 5.45 37.73 3.51 6.79 37.73 2.30 7.75 3 0 -4.67-999 ?-999 ?-999 ? CH3 ACT A 141s mGLU^A 67 37.79 2.95 4.44 38.77 3.06 4.63 38.06 1.49 2.47 39.31 1.46 2.49 37.26 2.60 3.14 37.18 3.85 2.24 2 0 5.33-999 ?-999 ?-999 ? CH3 ACT A 141 mGLN^A 68 37.31 0.59 1.84 36.33 0.73 1.95 37.91 -0.08 -0.41 36.87 0.14 -1.02 37.88 -0.48 1.05 37.08 -1.77 1.21 2 0 7.01-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^A 69 39.11 -0.06 -0.97 39.84 -0.32 -0.34 39.63 -0.96 -3.18 40.34 -1.87 -2.71 39.36 0.30 -2.35 40.56 1.22 -2.49 3 0 10.63-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^A 70 38.98 -1.05 -4.35 38.35 -0.28 -4.52 39.37 -1.61 -6.69 38.56 -0.84 -7.20 39.17 -2.16 -5.28 38.02 -3.15 -5.28 3 0 13.45-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 71 40.52 -1.94 -7.28 41.16 -2.46 -6.71 42.23 -1.78 -9.06 42.83 -2.78 -8.74 40.79 -1.55 -8.64-999.99-999.99-999.99 1 0 17.04-999 ?-999 ?-999 ? CH3 ACT A 141 mLYS^A 72 42.75 -0.85 -9.83 42.13 -0.08 -10.00 44.88 0.29 -9.91 44.36 1.40 -9.95 44.10 -0.93 -10.36 44.04 -0.95 -11.88 2 0 19.98-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^A 73 46.12 0.07 -9.49 46.35 -0.90 -9.36 48.23 0.93 -10.16 48.90 -0.10 -10.07 47.04 1.15 -9.24 47.49 1.18 -7.75 3 0 20.67-999 ?-999 ?-999 ? CH3 ACT A 141 mCYH^A 74 48.45 1.88 -11.05 47.81 2.64 -10.99 49.50 0.44 -12.74 50.52 -0.19 -12.89 49.54 1.79 -12.03 50.89 2.07 -11.34 2 0 24.43-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 75 48.31 -0.02 -13.13 47.54 0.58 -12.87 48.01 -2.54 -13.04 47.67 -3.59 -13.58 48.14 -1.27 -13.86-999.99-999.99-999.99 1 0 25.10-999 ?-999 ?-999 ? CH3 ACT A 141 mARG^A 76 48.29 -2.46 -11.74 48.49 -1.54 -11.41 46.93 -3.77 -10.25 46.45 -2.85 -9.60 48.28 -3.64 -10.87 49.33 -3.52 -9.80 2 0 23.07-999 ?-999 ?-999 ? CH3 ACT A 141 mGLN^A 77 46.32 -4.94 -10.42 46.89 -5.63 -10.87 44.91 -5.71 -8.60 45.50 -6.77 -8.30 44.95 -5.16 -10.00 44.22 -6.09 -10.97 2 0 20.83-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 78 44.20 -5.01 -7.73 43.75 -4.19 -8.08 43.17 -4.68 -5.51 42.16 -4.15 -5.98 44.11 -5.48 -6.37-999.99-999.99-999.99 1 0 17.63-999 ?-999 ?-999 ? CH3 ACT A 141 mSER^A 79 43.47 -4.67 -4.23 44.29 -5.18 -4.00 43.50 -3.52 -2.08 44.56 -4.05 -1.86 42.64 -3.95 -3.26 41.50 -4.83 -2.76 2 0 13.95-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 80 43.03 -2.50 -1.35 42.19 -2.10 -1.71 42.68 -1.22 0.66 41.62 -0.89 0.13 43.70 -2.04 -0.13 44.97 -1.25 -0.43 3 0 12.10-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^A 81 42.99 -0.97 1.94 43.85 -1.37 2.23 42.82 1.15 3.17 44.00 1.18 3.51 42.12 -0.18 2.83 41.80 -0.94 4.14 3 0 8.96-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^A 82 42.05 2.22 3.08 41.16 2.03 2.67 41.81 3.93 4.82 40.58 3.77 4.98 42.48 3.54 3.52 42.18 4.58 2.44 3 0 9.48-999 ?-999 ?-999 ? CH3 ACT A 141 mGLN^A 83 42.61 4.43 5.75 43.57 4.46 5.49 42.43 6.39 7.16 43.55 6.82 6.94 42.14 4.88 7.03 42.82 4.08 8.12 2 0 9.09-999 ?-999 ?-999 ? CH3 ACT A 141 mHIS^A 84 41.42 7.12 7.57 40.66 6.53 7.84 41.22 9.10 9.06 40.40 8.57 9.86 41.37 8.60 7.62 40.13 9.15 6.93 3 0 10.87-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 85 41.95 10.18 9.36 42.59 10.42 8.63 41.99 12.39 10.21 43.01 12.74 9.67 41.82 10.93 10.61 42.92 10.51 11.61 3 0 13.46-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 86 40.98 13.20 10.50 40.22 12.74 10.95 40.55 15.46 11.39 39.62 15.10 12.08 40.99 14.64 10.20-999.99-999.99-999.99 1 0 14.36-999 ?-999 ?-999 ? CH3 ACT B 141 mILE^A 87 41.25 16.56 11.64 42.08 16.65 11.08 40.94 18.90 11.96 42.02 19.26 11.49 40.84 17.54 12.63 41.77 17.57 13.88 3 0 14.80-999 ?-999 ?-999 ? CH3 ACT B 141 mMETA 88 39.82 19.59 11.90 39.04 19.07 12.24 39.60 21.86 12.62 38.69 21.67 13.41 39.71 20.96 11.39 38.42 21.04 10.58 2 0 16.78-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^A 89 40.53 22.79 12.83 41.30 22.75 12.20 40.70 25.13 13.36 41.86 25.44 13.14 40.38 23.77 13.93 41.31 23.51 15.12 2 0 18.71-999 ?-999 ?-999 ? CH3 ACT B 141 mASP^A 90 39.64 25.92 13.18 38.99 25.85 13.94 39.49 26.03 10.68 40.56 25.63 10.19 39.44 26.82 12.01 40.31 28.10 12.04 2 0 21.19-999 ?-999 ?-999 ? CH3 ACT B 141 mASN^A 93 43.35 22.78 9.56 43.53 23.69 9.93 44.29 20.49 9.05 45.37 20.84 8.61 43.08 21.45 9.01 42.54 21.55 7.58 2 0 20.09-999 ?-999 ?-999 ? CH3 ACT B 141 mARG^A 94 44.09 19.30 9.62 43.17 19.18 9.97 44.44 17.02 9.16 43.41 16.65 9.70 45.12 18.27 9.71 45.40 17.93 11.17 2 0 19.46-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^A 95 45.00 16.38 8.14 45.85 16.78 7.81 45.43 14.12 7.32 46.40 14.40 6.65 44.37 15.17 7.56 43.60 15.50 6.27 3 0 17.90-999 ?-999 ?-999 ? CH3 ACT A 141 mHIS^A 96 45.24 12.92 7.90 44.43 12.90 8.49 45.27 10.64 7.05 44.23 10.26 7.56 46.10 11.76 7.70 46.65 11.32 9.05 3 0 16.42-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^A 97 45.69 10.23 5.86 46.50 10.70 5.51 46.08 8.17 4.77 47.02 8.48 4.02 45.02 9.19 5.13 44.35 9.81 3.90 3 0 14.02-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^A 98 45.94 6.96 5.32 45.05 6.78 5.74 46.48 4.63 4.87 45.35 4.26 5.21 47.00 5.98 5.31 47.55 5.87 6.76 2 0 14.04-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^A 99 47.28 3.94 4.07 48.07 4.47 3.76 47.25 1.71 4.95 48.31 1.79 5.58 47.02 2.55 3.69 47.92 2.02 2.58 3 0 13.39-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^A 100 46.22 0.97 5.34 45.40 1.09 4.77 47.31 -1.05 6.17 47.21 -1.71 5.11 46.29 0.06 6.48 44.93 -0.51 6.83 3 0 12.12-999 ?-999 ?-999 ? CH3 ACT A 141 mPRO^A 101 48.31 -1.23 7.07 48.27 -0.63 7.87 48.81 -3.59 6.57 47.89 -4.04 7.27 49.36 -2.22 6.86 50.09 -2.27 8.21 3 0 15.40-999 ?-999 ?-999 ? CH3 ACT A 141 mHIS^A 102 49.36 -4.20 5.51 50.06 -3.65 5.07 47.54 -5.69 4.59 47.04 -6.80 4.46 48.97 -5.55 5.05 49.28 -6.59 6.11 3 0 16.07-999 ?-999 ?-999 ? CH3 ACT A 141 mSER^A 103 46.89 -4.56 4.33 47.38 -3.73 4.58 45.64 -4.79 2.19 44.65 -5.11 1.54 45.56 -4.58 3.72 44.80 -3.31 4.08 2 0 12.85-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 104 46.83 -4.59 1.61 47.56 -4.35 2.25 46.83 -6.16 -0.23 47.30 -7.04 0.46 47.01 -4.70 0.16-999.99-999.99-999.99 1 0 15.39-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^A 105 46.11 -6.41 -1.31 45.74 -5.59 -1.75 46.06 -7.84 -3.27 46.10 -6.81 -3.94 45.92 -7.79 -1.77 44.56 -8.28 -1.35 2 0 16.77-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 106 46.15 -9.05 -3.82 46.20 -9.82 -3.18 47.54 -8.76 -5.69 48.51 -9.05 -5.01 46.16 -9.19 -5.26-999.99-999.99-999.99 1 0 19.62-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^A 107 47.63 -8.02 -6.78 46.77 -7.89 -7.27 49.31 -6.24 -6.40 50.35 -5.63 -6.68 48.92 -7.47 -7.20 48.88 -7.11 -8.66 2 0 21.90-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^A 108 48.47 -5.83 -5.44 47.62 -6.35 -5.40 49.26 -5.18 -3.18 49.41 -4.39 -2.25 48.80 -4.72 -4.55 47.62 -3.78 -4.43 3 0 19.30-999 ?-999 ?-999 ? CH3 ACT A 141 mTHR^A 109 49.48 -6.49 -3.05 49.16 -7.06 -3.81 51.43 -6.31 -1.59 52.24 -6.07 -2.49 50.14 -7.03 -1.88 50.44 -8.55 -2.05 2 0 19.70-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 110 51.63 -5.95 -0.33 50.89 -6.20 0.29 52.68 -3.73 0.02 53.57 -3.00 0.41 52.84 -5.24 0.08-999.99-999.99-999.99 1 0 20.66-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^A 111 51.53 -3.22 -0.44 50.84 -3.90 -0.70 51.46 -0.99 0.79 50.89 -1.41 1.81 51.37 -1.75 -0.55 50.00 -1.42 -1.21 3 0 18.87-999 ?-999 ?-999 ? CH3 ACT A 141 mTYR^A 112 52.15 0.15 0.75 52.54 0.34 -0.16 52.17 2.42 1.32 52.59 2.65 0.20 52.34 1.04 1.90 53.78 0.89 2.47 3 0 18.84-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^A 113 51.56 3.34 2.06 51.22 3.03 2.95 50.41 5.59 2.18 49.71 5.22 3.11 51.43 4.70 1.55-999.99-999.99-999.99 1 0 18.55-999 ?-999 ?-999 ? CH3 ACT A 141 mTHR^A 114 50.37 6.82 1.70 50.98 6.98 0.92 48.95 8.61 1.08 49.58 8.68 0.01 49.53 7.84 2.25 50.33 8.83 3.15 2 0 17.65-999 ?-999 ?-999 ? CH3 ACT A 141 mMETA 115 47.77 9.16 1.27 47.38 8.99 2.18 46.84 11.36 0.77 46.78 11.58 1.98 47.11 9.96 0.25 45.84 9.24 -0.14 2 0 17.37-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^A 116 46.71 12.31 -0.14 46.93 11.98 -1.06 45.19 14.03 -0.82 45.10 13.43 -1.89 46.27 13.68 0.17 47.40 14.72 0.05 2 0 19.14-999 ?-999 ?-999 ? CH3 ACT A 141 mILE^A 117 44.42 15.04 -0.47 44.65 15.46 0.41 43.16 16.98 -1.37 43.66 17.71 -0.51 43.32 15.49 -1.31 42.01 14.93 -0.79 3 0 19.42-999 ?-999 ?-999 ? CH3 ACT A 141 mSER^A 118 42.43 17.42 -2.39 42.10 16.70 -3.00 40.89 18.93 -3.45 40.46 17.96 -4.05 42.13 18.82 -2.58 43.32 19.54 -3.23 2 0 22.15-999 ?-999 ?-999 ? CH3 ACT A 141 mILE^A 119 40.35 20.13 -3.53 40.81 20.82 -2.97 39.51 21.66 -5.10 39.87 22.65 -4.48 39.18 20.39 -4.37 37.90 20.59 -3.57 3 0 23.45-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^A 120 39.44 21.58 -6.43 39.17 20.68 -6.77 38.48 22.84 -8.18 38.16 21.93 -8.95 39.72 22.71 -7.30 40.99 22.46 -8.15 2 0 26.99-999 ?-999 ?-999 ? CH3 ACT A 141 mASN^A 121 37.77 23.95 -8.01 38.09 24.52 -7.25 35.63 23.15 -8.88 35.26 22.66 -9.94 36.62 24.30 -8.85 37.07 24.69 -10.26 2 0 28.68-999 ?-999 ?-999 ? OXT ACT A 141 mGLY^A 122 35.26 22.71 -7.69 35.66 23.23 -6.93 34.88 20.18 -7.80 34.20 19.20 -7.53 34.34 21.57 -7.51-999.99-999.99-999.99 1 0 25.39-999 ?-999 ?-999 ? OXT ACT A 141 mGLN^A 123 36.07 20.08 -8.36 36.53 20.95 -8.53 37.52 18.33 -7.57 38.40 19.07 -7.14 36.63 18.78 -8.71 37.44 18.87 -9.99 2 0 24.15-999 ?-999 ?-999 ? OXT ACT A 141 mHIS^A 124 37.26 17.13 -7.08 36.43 16.71 -7.44 39.31 15.85 -6.84 39.15 15.19 -7.89 38.13 16.50 -6.10 37.38 15.43 -5.34 3 0 21.04-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 125 40.48 16.04 -6.25 40.42 16.63 -5.45 42.40 14.70 -5.53 42.31 15.12 -4.37 41.74 15.45 -6.67 42.71 16.58 -7.07 3 0 21.61-999 ?-999 ?-999 ? CH3 ACT A 141 mTYR^A 126 43.10 13.61 -5.88 42.95 13.32 -6.82 45.47 12.97 -5.39 45.81 12.97 -6.57 43.99 12.92 -4.97 43.56 11.43 -4.82 3 0 19.82-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^A 127 46.34 12.95 -4.40 45.94 13.23 -3.52 47.93 11.28 -3.72 47.42 11.18 -2.61 47.74 12.57 -4.56 48.65 13.65 -4.03 2 0 21.50-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 128 48.65 10.32 -4.26 48.99 10.57 -5.18 50.45 8.77 -3.66 51.01 8.67 -4.75 48.94 9.05 -3.60 48.16 7.97 -4.30 3 0 20.05-999 ?-999 ?-999 ? CH3 ACT A 141 mSER^A 129 51.09 8.69 -2.48 50.46 8.84 -1.72 52.60 7.00 -1.80 52.13 6.67 -0.72 52.52 8.42 -2.29 53.14 9.33 -1.24 2 0 22.01-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 130 53.19 6.14 -2.60 53.63 6.52 -3.41 54.36 3.96 -2.64 55.16 4.43 -3.44 53.13 4.74 -2.24 51.92 4.14 -2.87 3 0 21.48-999 ?-999 ?-999 ? CH3 ACT A 141 mCYH^A 131 54.52 2.79 -2.05 53.87 2.60 -1.32 55.17 0.48 -2.01 54.11 0.30 -1.45 55.57 1.87 -2.45 56.91 2.31 -1.88 2 0 23.39-999 ?-999 ?-999 ? CH3 ACT A 141 mPHE^A 132 56.00 -0.52 -2.30 56.84 -0.22 -2.75 56.77 -2.51 -1.11 57.94 -2.33 -1.40 55.68 -1.92 -1.99 55.50 -2.74 -3.27 3 0 23.38-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^A 133 56.39 -3.14 0.00 55.40 -3.15 0.13 57.94 -4.97 0.25 57.20 -5.81 -0.27 57.34 -3.78 0.94 56.63 -4.28 2.20 2 0 24.28-999 ?-999 ?-999 ? CH3 ACT A 141 mPRO^A 134 59.29 -5.06 0.23 59.77 -4.31 0.69 59.92 -7.43 0.47 58.84 -7.78 0.97 59.97 -6.19 -0.41 61.41 -5.69 -0.55 3 0 27.62-999 ?-999 ?-999 ? CH3 ACT A 141 mGLU^B 2 52.67 22.78 33.09 53.04 23.16 33.94 51.29 20.81 32.62 50.46 21.11 33.47 52.71 21.36 32.72 53.57 20.51 33.68 2 0 30.38-999 ?-999 ?-999 ? CH3 ACT B 141 mMETB 3 51.04 20.03 31.58 51.74 20.05 30.86 49.60 18.49 32.81 50.54 18.14 33.51 49.85 19.21 31.49 50.06 18.10 30.45 2 0 26.72-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^B 4 48.34 18.24 33.11 47.68 18.72 32.52 47.74 15.98 33.58 47.10 15.86 32.53 47.94 17.36 34.20 46.65 17.85 34.87 2 0 26.28-999 ?-999 ?-999 ? CH3 ACT B 141 mLYS^B 5 48.28 14.95 34.21 48.81 15.21 35.02 47.46 12.76 34.84 48.01 12.67 35.95 48.11 13.57 33.75 49.46 12.95 33.37 2 0 25.08-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 6 46.28 12.23 34.53 45.99 12.43 33.60 45.36 10.04 34.85 45.31 9.90 33.65 45.50 11.43 35.44 44.09 12.01 35.71 3 0 24.16-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^B 7 45.30 9.05 35.73 45.31 9.38 36.67 44.07 6.96 36.10 43.75 7.30 37.25 45.22 7.63 35.35 46.52 6.87 35.67 2 0 23.76-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 8 43.46 5.99 35.45 43.86 5.76 34.56 41.78 4.20 35.16 42.28 4.01 34.07 42.29 5.34 36.03-999.99-999.99-999.99 1 0 22.76-999 ?-999 ?-999 ? CH3 ACT B 141 mLYS^B 9 40.81 3.46 35.68 40.49 3.78 36.58 39.17 2.72 34.01 38.53 3.74 34.19 40.25 2.29 34.99 39.65 1.34 36.02 2 0 21.52-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 10 38.99 1.97 32.95 39.75 1.36 32.73 37.31 0.66 31.70 38.14 -0.22 31.55 37.74 2.04 32.20 37.83 3.04 31.05 3 0 18.15-999 ?-999 ?-999 ? CH3 ACT B 141 mASP^B 11 36.01 0.48 31.49 35.45 1.24 31.80 34.80 -0.31 29.57 34.31 0.78 29.49 35.48 -0.73 30.85 34.47 -1.39 31.81 2 0 17.45-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 12 34.82 -1.16 28.57 35.34 -2.00 28.75 33.32 -2.08 26.89 33.73 -3.21 27.11 34.15 -0.88 27.31 35.15 -0.49 26.19 3 0 14.42-999 ?-999 ?-999 ? OXT ACT B 141 mLYS^B 13 32.14 -1.80 26.33 31.88 -0.84 26.41 31.18 -2.46 24.20 30.76 -1.36 23.85 31.30 -2.80 25.67 29.91 -2.78 26.27 2 0 13.60-999 ?-999 ?-999 ? OXT ACT B 141 mLEU^B 14 31.52 -3.43 23.35 31.81 -4.28 23.80 30.34 -4.10 21.37 30.31 -5.32 21.58 31.48 -3.28 21.90 32.78 -3.77 21.28 3 0 12.10-999 ?-999 ?-999 ? OXT ACT B 141 mTHR^B 15 29.36 -3.45 20.74 29.49 -2.46 20.70 28.33 -4.12 18.63 28.32 -3.04 18.02 28.23 -4.13 20.15 26.96 -3.44 20.54 2 0 11.80-999 ?-999 ?-999 ? OXT ACT B 141 mPRO^B 16 28.41 -5.32 18.00 28.36 -6.14 18.57 27.40 -4.71 15.86 26.23 -4.83 16.28 28.56 -5.35 16.58 28.64 -6.86 16.28 3 0 10.97-999 ?-999 ?-999 ? O ACT A 141 mGLU^B 17 27.72 -4.00 14.79 28.71 -3.90 14.64 27.10 -3.79 12.46 28.20 -4.29 12.18 26.73 -3.41 13.90 26.69 -1.89 14.05 2 0 8.87-999 ?-999 ?-999 ? O ACT A 141 mASN^B 18 26.20 -3.50 11.53 25.39 -3.03 11.88 27.29 -2.80 9.42 26.89 -1.64 9.29 26.42 -3.84 10.13 25.07 -4.01 9.43 2 0 7.49-999 ?-999 ?-999 ? O ACT A 141 mALA^B 19 28.47 -3.20 8.98 28.73 -4.13 9.24 28.77 -2.16 6.76 28.36 -3.14 6.13 29.31 -2.32 8.18 30.73 -2.86 8.13 2 0 4.05-999 ?-999 ?-999 ? O ACT A 141 mTYR^B 20 28.79 -0.94 6.27 29.11 -0.24 6.92 29.18 -1.34 3.84 28.62 -1.86 2.88 28.38 -0.63 4.91 28.46 0.88 4.70 3 0 -3.84-999 ?-999 ?-999 ? OXT ACT A 141s mALA^B 21 30.49 -1.34 3.99 30.81 -0.88 4.82 31.73 -3.40 3.40 31.61 -3.81 4.56 31.38 -1.95 3.02 32.66 -1.13 2.93 2 0 -3.73-999 ?-999 ?-999 ? OXT ACT A 141s mTHR^B 22 32.23 -4.11 2.41 32.26 -3.61 1.55 34.17 -5.54 2.26 34.65 -5.01 1.26 32.69 -5.49 2.54 32.00 -6.38 1.53 2 0 6.71-999 ?-999 ?-999 ? OXT ACT A 141 mGLY^B 23 34.90 -6.16 3.16 34.40 -6.48 3.96 36.57 -7.40 1.91 35.78 -8.32 1.73 36.31 -6.35 2.97-999.99-999.99-999.99 1 0 8.16-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^B 24 37.67 -7.23 1.20 38.17 -6.39 1.39 39.60 -8.41 0.44 40.24 -7.69 1.20 38.12 -8.20 0.23 37.75 -7.77 -1.22 3 0 11.64-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^B 25 40.12 -9.46 -0.17 39.47 -10.03 -0.66 42.00 -10.08 1.28 43.15 -9.81 1.67 41.55 -9.71 -0.11-999.99-999.99-999.99 1 0 14.40-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^B 26 41.09 -10.70 2.03 40.20 -10.81 1.59 41.06 -10.14 4.44 41.13 -10.45 5.62 41.38 -11.16 3.38-999.99-999.99-999.99 1 0 14.12-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^B 27 40.70 -8.92 4.05 40.74 -8.77 3.06 38.87 -8.17 5.56 37.97 -8.49 4.82 40.28 -7.91 5.02 40.33 -6.53 4.36 3 0 10.53-999 ?-999 ?-999 ? CH3 ACT A 141 mASN^B 28 38.69 -8.02 6.86 39.54 -7.91 7.37 37.12 -6.61 8.11 37.86 -6.18 8.99 37.39 -8.00 7.48 37.34 -9.07 8.53 2 0 9.06-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^B 29 36.03 -6.00 7.67 35.48 -6.56 7.04 34.59 -4.73 9.09 33.74 -5.64 9.05 35.67 -4.64 8.05 35.15 -3.84 6.86 3 0 5.42-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^B 30 34.62 -3.84 10.06 35.37 -3.18 9.99 33.14 -2.48 11.47 33.81 -1.47 11.17 33.63 -3.87 11.13-999.99-999.99-999.99 1 0 5.69-999 ?-999 ?-999 ? O ACT A 141 mARG^B 31 31.94 -2.45 12.03 31.44 -3.31 11.96 30.87 -1.76 14.00 30.19 -2.77 14.05 31.41 -1.28 12.67 30.27 -0.65 11.87 2 0 5.02-999 ?-999 ?-999 ? O ACT A 141 mMETB 32 31.20 -1.06 15.09 31.75 -0.25 14.88 30.29 -0.22 17.23 30.90 0.86 17.16 30.81 -1.43 16.46 32.01 -2.00 17.24 2 0 8.72-999 ?-999 ?-999 ? O ACT A 141 mALA^B 33 29.19 -0.39 17.99 28.72 -1.26 17.87 29.59 0.51 20.12 29.93 -0.60 20.56 28.73 0.63 18.90 27.26 0.42 19.28 2 0 6.93-999 ?-999 ?-999 ? OXT ACT B 141 mLEU^B 34 29.94 1.66 20.69 29.54 2.47 20.26 30.06 2.26 23.02 29.47 3.33 22.90 30.82 1.69 21.84 32.01 2.62 21.60 3 0 7.83-999 ?-999 ?-999 ? OXT ACT B 141 mASP^B 35 30.13 1.58 24.16 30.58 0.70 24.05 30.72 1.92 26.46 31.15 0.81 26.71 29.61 2.09 25.43 28.33 1.35 25.89 2 0 9.87-999 ?-999 ?-999 ? OXT ACT B 141 mLYS^B 36 31.21 3.01 27.03 30.75 3.86 26.74 31.96 3.65 29.29 31.10 4.54 29.33 32.31 2.97 27.98 33.56 3.68 27.47 2 0 12.41-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^B 37 32.63 3.19 30.34 33.16 2.37 30.15 34.04 4.06 32.09 34.84 3.16 32.09 32.61 3.83 31.64 31.90 2.97 32.70 2 0 15.47-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 38 34.31 5.31 32.49 33.55 5.94 32.36 35.42 5.91 34.56 34.39 6.41 34.99 35.59 5.72 33.06 36.03 7.05 32.46 3 0 17.11-999 ?-999 ?-999 ? CH3 ACT B 141 mTYR^B 39 36.44 5.56 35.33 37.24 5.26 34.81 37.59 6.43 37.25 38.63 6.48 36.58 36.42 5.61 36.79 36.59 4.18 37.34 3 0 20.88-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 40 37.45 7.04 38.42 36.54 6.95 38.83 38.46 9.27 38.69 37.40 9.89 38.76 38.54 7.78 39.01-999.99-999.99-999.99 1 0 23.49-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 41 39.60 9.82 38.34 40.36 9.18 38.26 38.86 11.69 36.89 38.37 12.82 36.85 39.71 11.26 38.08 41.17 11.62 37.85 2 0 23.24-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^B 42 38.73 10.80 35.91 39.38 10.04 35.96 36.64 9.93 35.23 36.83 8.70 35.10 37.72 10.93 34.87 38.31 10.62 33.47 3 0 19.48-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 43 35.53 10.45 35.73 35.57 11.45 35.81 33.26 9.96 35.15 32.68 11.04 35.19 34.38 9.64 36.13 33.97 9.98 37.56 2 0 19.51-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^B 44 33.02 9.07 34.19 33.46 8.18 34.32 31.73 8.24 32.29 32.14 7.13 32.53 32.19 9.42 33.06 32.94 10.43 32.11 2 0 16.09-999 ?-999 ?-999 ? CH3 ACT B 141 mARG^B 45 30.75 8.49 31.43 30.38 9.42 31.47 30.44 8.02 29.15 30.44 9.23 28.94 30.29 7.48 30.52 28.82 7.16 30.78 2 0 13.42-999 ?-999 ?-999 ? CH3 ACT B 141 mSER^B 46 30.58 7.13 28.19 30.63 6.18 28.51 29.96 6.61 25.88 29.83 5.45 26.20 30.65 7.57 26.79 32.09 7.74 26.31 2 0 9.71-999 ?-999 ?-999 ? CH3 ACT B 141 mGLN^B 47 29.49 7.16 24.76 29.56 8.15 24.74 29.54 6.87 22.37 29.78 8.06 22.18 28.92 6.40 23.68 27.41 6.62 23.62 2 0 6.61-999 ?-999 ?-999 ? OXT ACT B 141 mGLY^B 48 29.75 5.95 21.44 29.61 5.01 21.76 30.20 5.07 19.20 29.56 4.07 19.50 30.14 6.29 20.07-999.99-999.99-999.99 1 0 -3.70-999 ?-999 ?-999 ? CH3 ACT B 141s mGLU^B 49 30.99 5.14 18.12 31.45 6.01 17.98 32.63 3.93 16.83 33.38 4.90 16.92 31.18 4.03 17.24 30.30 4.15 16.00 2 0 -4.41-999 ?-999 ?-999 ? C ACT B 141s mMETB 50 33.00 2.73 16.41 32.28 2.04 16.50 34.10 1.73 14.53 33.08 1.07 14.29 34.30 2.40 15.88 34.97 1.43 16.83 2 0 7.38-999 ?-999 ?-999 ? O ACT B 141 mLEU^B 51 35.08 1.91 13.66 35.76 2.55 13.99 36.52 0.55 12.43 37.46 1.09 12.97 35.17 1.25 12.36 35.14 2.27 11.23 3 0 -5.33-999 ?-999 ?-999 ? O ACT A 141s mSER^B 52 36.60 -0.69 11.93 35.75 -1.03 11.53 38.09 -2.15 10.65 37.18 -2.46 9.89 37.82 -1.45 11.98 37.74 -2.50 13.08 2 0 6.50-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^B 53 39.35 -2.38 10.37 39.99 -1.90 10.97 40.83 -4.21 9.84 41.93 -3.78 10.18 39.77 -3.25 9.29 40.34 -2.42 8.15 2 0 7.10-999 ?-999 ?-999 ? CH3 ACT A 141 mMETB 54 40.48 -5.49 9.98 39.50 -5.67 9.86 41.95 -7.10 8.98 41.20 -7.25 8.06 41.46 -6.51 10.29 40.83 -7.58 11.18 2 0 10.61-999 ?-999 ?-999 ? CH3 ACT A 141 mTHR^B 55 43.24 -7.37 8.87 43.78 -7.19 9.70 44.02 -9.38 7.77 43.78 -9.94 8.84 43.79 -7.88 7.63 45.07 -7.17 7.26 2 0 12.73-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^B 56 44.51 -10.00 6.71 44.63 -9.41 5.91 46.15 -11.71 7.45 46.51 -12.88 7.65 44.84 -11.42 6.73 44.90 -11.96 5.29 2 0 15.96-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^B 57 46.88 -10.68 7.86 46.49 -9.77 7.67 48.01 -10.60 9.99 47.64 -9.50 10.40 48.16 -10.88 8.52 49.24 -9.98 7.94 3 0 18.06-999 ?-999 ?-999 ? CH3 ACT A 141 mLYS^B 58 48.30 -11.62 10.79 48.57 -12.46 10.31 48.97 -10.29 12.72 50.13 -10.08 12.39 48.22 -11.51 12.24 48.80 -12.76 12.92 2 0 19.19-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^B 59 48.29 -9.51 13.55 47.33 -9.78 13.67 48.85 -7.11 13.37 49.45 -6.11 13.78 48.88 -8.38 14.20-999.99-999.99-999.99 1 0 18.62-999 ?-999 ?-999 ? CH3 ACT A 141 mSER^B 60 48.17 -7.14 12.22 47.77 -8.04 12.03 46.58 -5.61 11.18 45.79 -6.42 10.69 48.05 -5.96 11.34 48.72 -6.19 9.98 2 0 15.89-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^B 61 46.21 -4.40 11.59 46.94 -3.82 11.95 44.81 -2.43 11.71 45.82 -1.83 12.07 44.84 -3.97 11.52 44.03 -4.63 12.60 2 0 12.41-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^B 62 43.65 -1.85 11.49 42.96 -2.46 11.11 42.11 -0.23 12.41 41.23 -1.07 12.18 43.46 -0.41 11.81-999.99-999.99-999.99 1 0 10.51-999 ?-999 ?-999 ? CH3 ACT A 141 mTYR^B 63 41.94 0.80 13.25 42.77 1.26 13.56 40.57 2.72 13.88 41.61 3.37 14.04 40.62 1.18 13.67 40.23 0.44 14.93 3 0 9.33-999 ?-999 ?-999 ? CH3 ACT A 141 mVAL^B 64 39.37 3.24 13.82 38.70 2.55 13.54 37.76 4.62 14.96 37.05 3.61 14.95 39.05 4.65 14.13 38.89 5.50 12.88 3 0 9.64-999 ?-999 ?-999 ? CH3 ACT A 141 mALA^B 65 37.50 5.68 15.71 38.19 6.40 15.65 36.13 7.25 16.91 37.10 7.99 16.93 36.32 5.79 16.55 36.50 4.95 17.81 2 0 6.94-999 ?-999 ?-999 ? CH3 ACT B 141 mILE^B 66 34.89 7.63 17.22 34.22 6.93 16.99 33.51 8.58 18.90 32.57 7.82 18.69 34.51 8.90 17.82 33.86 9.85 16.77 3 0 -4.58-999 ?-999 ?-999 ? CH3 ACT B 141s mGLU^B 67 33.75 9.13 20.08 34.58 9.69 20.12 32.63 10.26 21.90 33.51 11.07 22.01 32.89 8.93 21.21 33.46 7.91 22.19 2 0 5.01-999 ?-999 ?-999 ? CH3 ACT B 141 mGLN^B 68 31.40 10.41 22.38 30.78 9.68 22.09 31.05 11.06 24.69 30.36 10.09 25.11 30.99 11.51 23.23 29.56 11.90 22.85 2 0 6.84-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 69 31.87 11.77 25.45 32.36 12.47 24.93 31.27 12.60 27.68 31.24 13.82 27.35 32.06 11.56 26.88 33.55 11.65 27.25 3 0 10.40-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 70 30.64 12.10 28.75 30.73 11.11 28.85 30.18 12.52 31.09 30.06 11.34 31.43 29.88 12.95 29.67 28.35 12.85 29.40 3 0 13.27-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 71 30.56 13.46 31.91 30.57 14.38 31.52 31.74 14.23 33.93 31.59 15.42 33.64 30.93 13.15 33.28-999.99-999.99-999.99 1 0 16.80-999 ?-999 ?-999 ? CH3 ACT B 141 mLYS^B 72 32.63 13.80 34.80 32.73 12.80 34.86 34.89 14.44 35.40 35.30 13.28 35.34 33.40 14.71 35.61 33.04 14.54 37.09 2 0 19.76-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^B 73 35.65 15.50 35.26 35.14 16.36 35.22 37.66 16.26 36.31 37.52 17.49 36.32 37.09 15.42 35.18 37.58 15.94 33.82 3 0 20.56-999 ?-999 ?-999 ? CH3 ACT B 141 mCYH^B 74 38.37 15.61 37.23 38.55 14.65 37.00 37.72 17.05 39.13 37.90 18.22 39.51 38.82 16.26 38.46 40.00 17.17 38.17 2 0 24.32-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 75 36.56 16.42 39.22 36.54 15.53 38.77 34.55 17.92 39.13 33.45 18.24 39.58 35.44 16.99 39.93-999.99-999.99-999.99 1 0 24.90-999 ?-999 ?-999 ? CH3 ACT B 141 mARG^B 76 34.98 18.32 37.93 35.85 17.92 37.63 33.40 18.61 36.10 33.92 17.82 35.33 34.22 19.28 37.16 35.16 20.27 36.51 2 0 23.10-999 ?-999 ?-999 ? CH3 ACT B 141 mGLN^B 77 32.12 18.96 36.05 31.89 19.74 36.64 31.12 18.87 33.80 31.04 20.09 33.60 31.14 18.28 35.21 29.75 18.41 35.82 2 0 20.54-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 78 31.19 18.02 32.80 31.33 17.06 33.05 30.95 17.39 30.45 30.56 16.26 30.80 31.06 18.51 31.44-999.99-999.99-999.99 1 0 17.45-999 ?-999 ?-999 ? CH3 ACT B 141 mSER^B 79 31.33 17.69 29.22 31.55 18.66 29.07 32.58 17.06 27.25 33.02 18.20 27.19 31.42 16.70 28.18 30.09 16.67 27.43 2 0 13.79-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 80 33.02 16.09 26.47 32.67 15.19 26.73 33.85 15.11 24.43 33.28 14.07 24.79 33.92 16.32 25.36 35.35 16.57 25.88 3 0 11.97-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 81 34.45 15.27 23.25 34.81 16.19 23.10 35.98 13.67 22.19 36.90 14.46 22.09 34.56 14.16 22.29 34.05 14.59 20.88 3 0 8.87-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^B 82 36.13 12.34 22.18 35.29 11.83 22.39 37.40 11.06 20.50 36.42 10.47 20.09 37.40 11.69 21.90 37.69 10.62 22.94 3 0 9.34-999 ?-999 ?-999 ? CH3 ACT B 141 mGLN^B 83 38.53 11.20 19.80 39.25 11.66 20.31 39.92 9.89 18.35 40.99 10.33 18.81 38.71 10.73 18.42 38.81 11.92 17.46 2 0 9.08-999 ?-999 ?-999 ? CH3 ACT B 141 mHIS^B 84 39.74 8.65 17.87 38.82 8.48 17.53 41.24 7.28 16.42 40.45 7.12 15.50 40.77 7.63 17.84 40.27 6.28 18.41 3 0 10.85-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 85 42.54 7.04 16.28 43.10 7.27 17.08 44.17 5.57 15.51 45.14 6.02 16.11 43.08 6.50 15.06 43.64 7.62 14.23 3 0 13.41-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 86 43.99 4.28 15.23 43.16 4.09 14.72 45.33 2.42 14.45 44.50 2.03 13.65 44.93 3.25 15.65-999.99-999.99-999.99 1 0 14.11-999 ?-999 ?-999 ? CH3 ACT A 141 mILE^B 87 46.63 2.24 14.30 47.17 2.77 14.96 48.16 0.38 14.00 49.10 0.77 14.68 47.24 1.38 13.29 48.09 2.19 12.29 3 0 14.54-999 ?-999 ?-999 ? CH3 ACT A 141 mMETB 88 47.88 -0.91 13.83 47.09 -1.08 13.24 49.47 -2.69 13.37 48.98 -3.02 12.28 48.64 -1.97 14.44 47.68 -2.95 15.09 2 0 16.46-999 ?-999 ?-999 ? CH3 ACT A 141 mTHR^B 89 50.75 -2.90 13.66 51.08 -2.43 14.48 52.34 -4.66 13.80 52.78 -4.18 14.83 51.57 -3.76 12.83 52.56 -2.97 12.00 2 0 18.83-999 ?-999 ?-999 ? CH3 ACT A 141 mASP^B 90 52.47 -5.94 13.46 52.07 -6.16 12.57 52.56 -7.00 15.74 53.26 -7.36 16.68 53.13 -6.93 14.31 54.64 -6.65 14.41 2 0 21.62-999 ?-999 ?-999 ? CH3 ACT A 141 mGLY^B 91 51.30 -6.63 15.91 50.84 -6.30 15.09 50.87 -5.47 18.04 50.31 -5.37 19.15 50.69 -6.71 17.21-999.99-999.99-999.99 1 0 20.71-999 ?-999 ?-999 ? CH3 ACT A 141 mGLN^B 92 51.58 -4.49 17.48 51.91 -4.67 16.56 50.95 -2.16 17.74 51.18 -1.65 16.65 51.83 -3.26 18.23 53.28 -2.80 18.08 2 0 21.27-999 ?-999 ?-999 ? CH3 ACT A 141 mASN^B 93 49.97 -1.75 18.55 49.91 -2.24 19.42 49.71 0.68 18.36 50.18 0.95 19.44 49.07 -0.67 18.14 47.72 -0.71 18.88 2 0 18.66-999 ?-999 ?-999 ? CH3 ACT A 141 mARG^B 94 49.74 1.50 17.33 49.44 1.12 16.46 48.94 3.70 17.49 48.30 3.83 16.45 50.21 2.86 17.50 51.11 3.25 16.36 2 0 19.33-999 ?-999 ?-999 ? CH3 ACT A 141 mLEU^B 95 48.56 4.26 18.65 49.25 4.21 19.37 47.41 6.38 18.99 48.19 6.81 19.82 47.25 4.90 18.82 46.54 4.36 20.05 3 0 17.72-999 ?-999 ?-999 ? CH3 ACT B 141 mHIS^B 96 46.70 7.16 18.18 46.33 6.68 17.38 45.04 8.78 18.95 44.08 8.40 18.30 46.48 8.57 18.43 46.67 9.40 17.18 3 0 16.54-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^B 97 44.91 9.38 20.13 45.77 9.69 20.53 43.64 10.94 21.37 44.45 11.21 22.25 43.62 9.55 20.75 43.44 8.53 21.80 3 0 14.13-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 98 42.79 11.82 20.85 42.19 11.44 20.15 41.37 13.73 21.52 40.41 13.22 20.94 42.78 13.23 21.29 43.53 14.12 20.30 2 0 14.24-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 99 41.27 14.75 22.36 42.10 14.95 22.87 39.86 16.36 21.25 40.78 17.02 20.85 40.02 15.50 22.51 40.07 16.42 23.75 3 0 13.33-999 ?-999 ?-999 ? CH3 ACT B 141 mVAL^B 100 38.67 16.34 20.64 37.98 15.74 21.05 38.34 18.56 19.96 37.54 18.86 20.85 38.41 17.13 19.47 37.13 16.73 18.74 3 0 12.24-999 ?-999 ?-999 ? CH3 ACT B 141 mPRO^B 101 39.15 19.44 19.37 39.72 19.04 18.65 37.82 21.52 19.77 37.10 21.41 18.79 39.17 20.87 19.78 40.09 21.51 18.76 3 0 15.58-999 ?-999 ?-999 ? CH3 ACT B 141 mHIS^B 102 37.53 22.25 20.85 38.28 22.28 21.51 35.07 22.01 21.28 33.91 22.48 21.32 36.27 22.94 21.06 36.01 23.98 19.94 3 0 16.18-999 ?-999 ?-999 ? CH3 ACT B 141 mSER^B 103 35.30 20.69 21.47 36.25 20.39 21.34 33.89 19.85 23.32 32.84 19.34 23.72 34.23 19.79 21.84 34.53 18.32 21.47 2 0 12.89-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 104 34.78 20.44 24.12 35.58 20.80 23.63 33.41 21.44 25.86 33.29 22.53 25.28 34.60 20.56 25.56-999.99-999.99-999.99 1 0 15.36-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^B 105 32.54 20.98 26.76 32.78 20.08 27.13 31.13 21.71 28.67 31.73 20.89 29.39 31.35 21.74 27.16 30.13 21.21 26.44 2 0 16.61-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 106 30.23 22.58 29.13 29.73 23.08 28.43 31.24 23.28 31.24 31.92 24.19 30.74 29.99 22.78 30.55-999.99-999.99-999.99 1 0 19.54-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 107 31.59 22.66 32.36 30.99 21.91 32.65 34.06 22.54 32.42 35.17 22.86 32.88 32.78 23.06 33.08 32.73 22.60 34.54 2 0 21.73-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^B 108 33.91 21.73 31.38 32.97 21.48 31.18 35.21 22.05 29.29 35.96 21.68 28.39 35.07 21.26 30.59 35.01 19.74 30.36 3 0 19.18-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^B 109 34.54 23.19 29.21 33.87 23.35 29.94 36.27 24.42 28.07 36.84 24.71 29.09 34.78 24.10 28.11 33.94 25.38 28.24 2 0 19.61-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 110 36.86 24.41 26.88 36.22 24.19 26.15 39.24 23.53 26.88 40.45 23.69 26.83 38.29 24.69 26.68-999.99-999.99-999.99 1 0 20.50-999 ?-999 ?-999 ? CH3 ACT B 141 mLEU^B 111 38.71 22.34 27.12 37.71 22.33 27.12 40.39 20.82 26.16 39.90 20.79 25.02 39.54 21.17 27.37 38.65 19.97 27.70 3 0 18.84-999 ?-999 ?-999 ? CH3 ACT B 141 mTYR^B 112 41.67 20.56 26.43 41.92 20.74 27.38 43.25 18.80 25.99 43.62 18.72 27.17 42.63 20.08 25.45 43.75 21.08 25.28 3 0 19.01-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 113 43.48 17.80 25.15 43.17 17.92 24.20 44.36 15.44 24.80 43.74 15.33 23.77 44.17 16.64 25.69-999.99-999.99-999.99 1 0 18.43-999 ?-999 ?-999 ? CH3 ACT B 141 mTHR^B 114 45.24 14.55 25.25 45.70 14.83 26.10 45.46 12.19 25.58 45.63 12.40 26.77 45.53 13.30 24.56 46.90 13.34 23.87 2 0 17.86-999 ?-999 ?-999 ? CH3 ACT B 141 mMETB 115 45.13 11.01 25.11 45.02 10.95 24.12 45.68 8.71 25.53 45.79 8.54 24.34 44.94 9.90 26.04 43.44 9.57 26.16 2 0 17.45-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^B 116 46.25 7.94 26.44 46.18 8.29 27.38 46.14 5.61 26.81 45.52 5.87 27.82 46.92 6.69 26.11 48.33 6.71 26.58 2 0 19.25-999 ?-999 ?-999 ? CH3 ACT B 141 mILE^B 117 46.21 4.38 26.29 46.84 4.29 25.52 46.40 2.13 27.14 47.28 1.76 26.34 45.44 3.27 26.81 44.42 2.80 25.77 3 0 18.98-999 ?-999 ?-999 ? CH3 ACT B 141 mSER^B 118 46.27 1.61 28.35 45.56 2.03 28.91 46.19 -0.54 29.41 44.96 -0.40 29.47 47.10 0.52 28.80 48.13 1.01 29.80 2 0 22.21-999 ?-999 ?-999 ? CH3 ACT B 141 mILE^B 119 46.83 -1.62 29.82 47.82 -1.56 29.72 47.07 -3.42 31.41 48.29 -3.51 31.23 46.15 -2.78 30.36 45.75 -3.79 29.24 3 0 23.76-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 120 46.47 -3.80 32.53 45.50 -3.60 32.56 46.28 -5.49 34.18 45.12 -5.22 34.45 47.20 -4.45 33.60 47.58 -3.41 34.64 2 0 27.13-999 ?-999 ?-999 ? CH3 ACT B 141 mASN^B 121 46.76 -6.73 34.28 47.70 -6.84 33.94 44.55 -7.84 34.27 43.59 -7.99 35.01 45.97 -7.80 34.84 45.95 -7.67 36.37 2 0 28.92-999 ?-999 ?-999 ? CH3 ACT B 141 mGLY^B 122 44.43 -7.69 32.95 45.28 -7.51 32.47 42.24 -6.56 32.35 41.15 -6.57 31.78 43.13 -7.80 32.29-999.99-999.99-999.99 1 0 25.88-999 ?-999 ?-999 ? CH3 ACT B 141 mGLN^B 123 42.71 -5.51 33.02 43.63 -5.64 33.37 42.55 -3.16 32.37 43.75 -2.92 32.40 41.96 -4.27 33.23 42.01 -3.88 34.70 2 0 23.80-999 ?-999 ?-999 ? CH3 ACT B 141 mHIS^B 124 41.71 -2.53 31.58 40.79 -2.93 31.56 42.20 -0.13 31.69 41.36 0.05 32.58 42.09 -1.34 30.81 41.07 -1.04 29.73 3 0 20.77-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 125 43.21 0.68 31.40 43.78 0.36 30.63 43.67 3.00 31.06 44.24 2.78 29.99 43.49 1.91 32.10 44.79 1.80 32.91 3 0 21.22-999 ?-999 ?-999 ? CH3 ACT B 141 mTYR^B 126 43.23 4.17 31.44 42.72 4.14 32.30 44.56 6.21 31.37 44.65 6.20 32.61 43.48 5.39 30.65 42.19 6.22 30.51 3 0 19.36-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 127 45.38 6.90 30.57 45.28 6.68 29.60 46.00 9.14 30.23 46.21 9.17 29.03 46.32 7.88 31.03 47.75 7.43 30.78 2 0 21.45-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 128 45.46 10.16 30.89 45.49 10.07 31.89 45.65 12.56 30.56 45.68 12.92 31.73 44.87 11.31 30.19 43.37 11.41 30.56 3 0 19.98-999 ?-999 ?-999 ? CH3 ACT B 141 mSER^B 129 46.33 13.14 29.57 46.28 12.66 28.69 46.31 15.52 29.16 46.05 15.57 27.96 47.10 14.37 29.74 48.46 14.24 29.05 2 0 22.02-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 130 45.93 16.48 30.01 46.31 16.44 30.94 45.40 18.83 30.23 46.19 18.92 31.18 45.04 17.49 29.59 43.60 17.11 29.94 3 0 21.48-999 ?-999 ?-999 ? CH3 ACT B 141 mCYH^B 131 44.81 19.84 29.62 44.35 19.58 28.77 43.69 21.96 29.55 42.81 21.36 28.90 44.85 21.21 30.12 46.21 21.83 29.82 2 0 23.44-999 ?-999 ?-999 ? CH3 ACT B 141 mPHE^B 132 43.63 23.28 29.78 44.40 23.67 30.29 43.03 25.25 28.50 44.03 25.83 28.87 42.51 24.07 29.30 41.66 24.53 30.46 3 0 23.34-999 ?-999 ?-999 ? CH3 ACT B 141 mGLU^B 133 42.35 25.60 27.43 41.54 25.03 27.26 42.23 27.98 27.26 41.26 27.92 28.03 42.76 26.71 26.59 42.15 26.56 25.21 2 0 24.12-999 ?-999 ?-999 ? CH3 ACT B 141 mPRO^B 134 42.85 29.13 26.97 43.57 29.08 26.28 41.01 30.76 27.31 40.62 30.68 26.16 42.43 30.35 27.66 43.45 31.40 27.20 3 0 27.21-999 ?-999 ?-999 ? CH3 ACT B 141 mALA^B 135 40.25 31.15 28.33 40.73 31.20 29.20 38.63 32.77 27.38 39.49 33.66 27.44 38.83 31.47 28.15 38.13 31.55 29.52 2 0 26.91-999 ?-999 ?-999 ? CH3 ACT B 141