HEADER UNKNOWN FUNCTION 01-DEC-08 3FF2 COMPND UNCHARACTERIZED CYSTATIN FOLD PROTEIN (YP_497570.1) COMPND 3 NTF2 SUPERFAMILY; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444; SOURCE 3 ORGANISM_TAXID: 279238; SOURCE 4 GENE: SARO_2299, YP_497570.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 10 8 HET MSE A 26 8 HET MSE A 77 8 HET ACT A 117 4 SITE 1 AC1 4 TYR A 14 LEU A 51 ALA A 54 ARG A 83 mGLY.A 0 11.43 23.13 38.09 11.98 22.93 38.91 9.22 22.82 36.96 8.49 23.02 37.94 10.61 23.42 36.88-999.99-999.99-999.99 1 0 27.08-999 ?-999 ?-999 ? OXT ACT A 117 mMETA 1 8.86 22.06 35.94 9.55 21.98 35.22 7.41 20.42 37.03 8.38 19.78 37.45 7.55 21.41 35.89 7.32 20.67 34.58 2 0 23.88-999 ?-999 ?-999 ? O ACT A 117 mSER~A 2 6.21 20.36 37.57 5.59 21.10 37.29 5.76 18.01 37.66 5.68 18.04 36.42 5.87 19.27 38.48 4.55 19.52 39.19 2 0 23.39-999 ?-999 ?-999 ? O ACT A 117 mASN~A 3 5.70 16.90 38.38 5.74 17.03 39.37 4.23 15.51 36.99 4.13 14.94 35.91 5.57 15.59 37.72 5.74 14.47 38.73 2 0 20.41-999 ?-999 ?-999 ? O ACT A 117 mLEU~A 4 3.22 16.12 37.60 3.45 16.48 38.50 1.94 17.00 35.66 1.37 16.55 34.66 1.89 16.24 36.99 0.90 16.88 37.95 3 0 19.43-999 ?-999 ?-999 ? O ACT A 117 mGLU~A 5 2.67 18.12 35.66 3.08 18.35 36.54 3.61 18.16 33.36 3.29 18.23 32.17 2.83 18.92 34.45 3.44 20.28 34.75 2 0 19.84-999 ?-999 ?-999 ? O ACT A 117 mTHR~A 6 4.61 17.40 33.79 4.75 17.47 34.78 4.60 15.47 32.22 4.66 15.32 30.99 5.43 16.56 32.89 6.66 15.95 33.57 2 0 17.82-999 ?-999 ?-999 ? O ACT A 117 mALA~A 7 3.82 14.73 33.02 3.92 14.95 33.99 1.95 14.33 31.50 1.68 13.77 30.44 2.90 13.69 32.48 2.12 12.94 33.59 2 0 14.71-999 ?-999 ?-999 ? O ACT A 117 mLYS~A 8 1.48 15.52 31.86 1.79 15.84 32.75 1.24 16.65 29.64 0.60 16.64 28.60 0.56 16.26 30.97 -0.04 17.50 31.63 2 0 15.38-999 ?-999 ?-999 ? O ACT A 117 mALA~A 9 2.50 17.00 29.71 2.84 17.01 30.65 3.50 16.10 27.65 3.48 16.15 26.41 3.30 17.34 28.51 4.63 17.93 28.87 2 0 15.71-999 ?-999 ?-999 ? O ACT A 117 mMETA 10 3.69 14.97 28.31 3.73 15.08 29.31 2.55 13.35 26.85 2.59 13.05 25.66 3.82 13.70 27.59 4.27 12.53 28.49 2 0 12.36-999 ?-999 ?-999 ? O ACT A 117 mILE~A 11 1.41 13.44 27.53 1.50 13.71 28.48 -0.17 14.11 25.74 -0.73 13.73 24.71 0.15 13.15 26.87 -1.03 13.08 27.89 3 0 10.69-999 ?-999 ?-999 ? O ACT A 117 mALA~A 12 0.14 15.38 25.91 0.47 15.61 26.83 0.83 15.82 23.60 0.37 15.79 22.46 0.01 16.32 24.81 0.47 17.73 25.21 2 0 13.17-999 ?-999 ?-999 ? O ACT A 117 mALA~A 13 2.06 15.39 23.88 2.27 15.35 24.85 2.44 13.77 22.17 2.54 13.58 20.97 3.01 15.01 22.83 4.41 14.72 23.46 2 0 12.09-999 ?-999 ?-999 ? OXT ACT A 117 mTYR~A 14 1.86 12.93 23.00 1.86 13.25 23.95 0.09 11.91 21.58 0.01 11.35 20.46 1.27 11.65 22.55 0.83 10.84 23.76 3 0 -8.55-999 ?-999 ?-999 ? OXT ACT A 117s mASN~A 15 -0.76 12.80 22.01 -0.53 13.15 22.92 -1.55 13.97 19.92 -2.30 13.92 18.93 -1.94 13.22 21.21 -2.92 14.03 22.03 2 0 10.04-999 ?-999 ?-999 ? O ACT A 117 mALA~A 16 -0.39 14.62 19.95 0.05 14.61 20.85 0.98 14.33 17.92 1.47 14.70 16.89 0.19 15.29 18.78 1.09 16.48 19.18 2 0 12.54-999 ?-999 ?-999 ? OXT ACT A 117 mGLN.A 17 1.07 13.09 18.36 0.48 12.93 19.15 3.38 12.54 17.58 3.98 12.36 16.51 1.93 12.06 17.78 1.34 11.47 16.52 2 0 9.81-999 ?-999 ?-999 ? OXT ACT A 117 mASP~A 18 3.88 13.20 18.61 3.22 13.34 19.35 6.07 12.79 19.61 6.17 13.05 20.82 5.27 13.68 18.66 5.32 15.12 19.12 2 0 11.80-999 ?-999 ?-999 ? OXT ACT A 117 mVAL~A 19 6.63 11.72 19.07 6.59 11.69 18.07 8.56 11.13 20.53 8.94 10.63 21.60 7.23 10.69 19.92 7.44 9.35 19.17 3 0 9.98-999 ?-999 ?-999 ? OXT ACT A 117 mASP~A 20 9.27 12.02 19.84 8.85 12.34 18.98 10.36 13.36 21.57 11.05 13.25 22.57 10.57 12.46 20.36 11.45 13.12 19.28 2 0 13.46-999 ?-999 ?-999 ? OXT ACT A 117 mTHR~A 21 9.36 14.23 21.48 8.92 14.27 20.58 8.50 14.19 23.81 8.94 14.39 24.94 8.98 15.05 22.63 7.95 16.09 22.26 2 0 14.38-999 ?-999 ?-999 ? OXT ACT A 117 mTYR~A 22 7.65 13.21 23.53 7.41 13.18 22.56 8.28 11.60 25.36 8.35 11.65 26.61 7.12 12.27 24.56 6.25 11.20 23.88 3 0 11.37-999 ?-999 ?-999 ? OXT ACT A 117 mVAL~A 23 9.23 11.04 24.62 9.10 11.20 23.64 11.40 11.16 25.89 12.11 10.72 26.77 10.35 10.25 25.24 10.96 9.20 24.29 3 0 12.28-999 ?-999 ?-999 ? OXT ACT A 117 mSER~A 24 11.43 12.45 25.49 10.77 12.69 24.78 12.20 13.61 27.57 13.11 14.13 28.20 12.38 13.41 26.08 12.32 14.80 25.40 2 0 15.95-999 ?-999 ?-999 ? OXT ACT A 117 mTYR.A 25 11.03 13.22 28.08 10.41 12.82 27.41 11.01 12.16 30.31 10.76 12.12 31.52 10.70 13.38 29.50 9.24 13.81 29.69 3 0 16.11-999 ?-999 ?-999 ? OXT ACT A 117 mMETA 26 11.55 11.14 29.65 11.77 11.35 28.70 13.23 9.61 30.67 14.11 10.11 30.00 11.77 9.84 30.34 11.30 8.71 29.48 2 0 15.34-999 ?-999 ?-999 ? OXT ACT A 117 mTHR.A 27 13.45 8.79 31.67 12.64 8.67 32.25 15.08 7.23 30.72 14.20 6.77 29.95 14.74 8.13 31.90 14.78 7.29 33.21 2 0 17.82-999 ?-999 ?-999 ? OXT ACT A 117 mASP.A 28 16.38 7.02 30.59 16.90 7.46 31.32 16.43 4.82 29.56 16.17 4.19 28.54 16.96 6.23 29.48 18.50 6.19 29.56 2 0 18.03-999 ?-999 ?-999 ? OXT ACT A 117 mASP.A 29 16.18 4.34 30.78 16.33 4.98 31.54 14.25 2.84 31.17 13.78 1.75 31.43 15.74 2.97 30.93 16.43 2.28 32.08 2 0 17.39-999 ?-999 ?-999 ? OXT ACT A 117 mALA.A 30 13.52 3.92 31.05 14.02 4.75 30.81 11.44 2.86 30.31 11.80 2.73 29.13 12.10 3.87 31.27 11.45 5.25 31.09 2 0 14.66-999 ?-999 ?-999 ? OXT ACT A 117 mCYH.A 31 10.45 2.17 30.87 10.37 2.36 31.85 8.13 1.65 30.33 7.76 2.41 31.22 9.56 1.24 30.18 9.70 -0.19 30.79 2 0 12.19-999 ?-999 ?-999 ? OXT ACT A 117 mGLU.A 32 7.36 1.18 29.36 7.88 0.85 28.58 5.45 -0.31 29.51 5.93 -1.20 28.80 5.89 1.13 29.41 5.28 1.83 28.22 2 0 9.32-999 ?-999 ?-999 ? OXT ACT A 117 mALA.A 33 4.58 -0.54 30.49 4.19 0.29 30.89 2.78 -1.98 31.36 2.11 -0.99 31.70 4.24 -1.88 30.91 5.21 -2.31 32.07 2 0 10.39-999 ?-999 ?-999 ? CH3 ACT A 117 mASN.A 34 2.28 -3.20 31.33 2.84 -3.87 30.83 1.24 -3.66 33.48 2.27 -4.17 33.93 1.00 -3.50 31.98 0.36 -4.73 31.40 2 0 11.04-999 ?-999 ?-999 ? CH3 ACT A 117 mTYR.A 35 0.31 -3.08 34.22 -0.39 -2.62 33.69 0.42 -4.54 36.12 -0.31 -5.38 35.64 0.32 -3.10 35.67 -0.96 -2.43 36.22 3 0 14.29-999 ?-999 ?-999 ? CH3 ACT A 117 mARG.A 36 1.36 -4.79 37.02 1.81 -3.96 37.34 1.88 -7.11 36.34 1.62 -8.29 36.48 1.71 -6.13 37.49 0.66 -6.66 38.47 2 0 17.19-999 ?-999 ?-999 ? CH3 ACT A 117 mGLY.A 37 2.31 -6.61 35.20 2.55 -5.64 35.23 3.63 -7.15 33.18 4.64 -6.66 33.67 2.41 -7.46 34.02-999.99-999.99-999.99 1 0 14.97-999 ?-999 ?-999 ? CH3 ACT A 117 mASP.A 38 3.53 -7.46 31.91 2.61 -7.71 31.63 4.99 -6.03 30.55 4.09 -5.22 30.37 4.70 -7.42 31.04 4.49 -8.29 29.81 2 0 13.35-999 ?-999 ?-999 ? CH3 ACT A 117 mVAL^A 39 6.27 -5.81 30.33 6.87 -6.51 30.71 6.25 -4.72 28.17 6.34 -5.76 27.53 6.75 -4.64 29.59 8.31 -4.56 29.58 3 0 11.79-999 ?-999 ?-999 ? CH3 ACT A 117 mVAL^A 40 5.71 -3.62 27.68 5.66 -2.88 28.35 6.21 -2.70 25.41 6.38 -2.95 24.20 5.25 -3.52 26.29 3.79 -3.00 26.16 3 0 8.35-999 ?-999 ?-999 ? CH3 ACT A 117 mARG^A 41 6.86 -1.75 26.03 6.57 -1.64 26.98 9.07 -0.82 26.31 8.94 -0.32 27.43 7.90 -0.93 25.37 7.37 0.45 24.98 2 0 8.81-999 ?-999 ?-999 ? OXT ACT A 117 mGLU~A 42 10.20 -1.30 25.85 10.18 -1.53 24.88 12.36 -0.31 26.50 12.92 -0.15 25.42 11.38 -1.46 26.71 12.07 -2.78 26.39 2 0 12.41-999 ?-999 ?-999 ? OXT ACT A 117 mGLY~A 43 12.56 0.49 27.53 11.98 0.30 28.33 13.03 2.78 26.75 12.03 2.73 25.99 13.56 1.56 27.45-999.99-999.99-999.99 1 0 13.92-999 ?-999 ?-999 ? OXT ACT A 117 mLYS~A 44 13.72 3.89 26.96 14.42 3.81 27.68 13.32 4.84 24.68 12.38 5.26 24.01 13.44 5.12 26.19 14.51 6.19 26.42 2 0 13.38-999 ?-999 ?-999 ? OXT ACT A 117 mGLU~A 45 14.27 4.09 24.17 14.93 3.77 24.85 13.24 2.81 22.25 12.74 2.94 21.13 14.32 3.78 22.74 15.72 3.32 22.36 2 0 13.40-999 ?-999 ?-999 ? OXT ACT A 117 mGLY~A 46 12.90 1.81 23.07 13.47 1.75 23.89 10.46 1.67 22.75 9.55 1.42 21.98 11.78 0.92 22.74-999.99-999.99-999.99 1 0 11.09-999 ?-999 ?-999 ? OXT ACT A 117 mTHR~A 47 10.38 2.67 23.61 11.19 2.80 24.18 9.11 4.37 22.42 8.05 4.57 21.82 9.19 3.47 23.68 9.17 4.29 24.98 2 0 8.45-999 ?-999 ?-999 ? OXT ACT A 117 mARG~A 48 10.27 4.84 22.02 11.05 4.53 22.57 9.87 5.02 19.61 8.97 5.47 18.90 10.38 5.75 20.86 11.79 6.26 20.65 2 0 9.80-999 ?-999 ?-999 ? OXT ACT A 117 mSER~A 49 10.42 3.84 19.41 11.06 3.57 20.13 8.73 2.45 18.31 8.00 2.36 17.31 10.10 3.03 18.22 11.15 1.94 18.00 2 0 9.80-999 ?-999 ?-999 ? OXT ACT A 117 mGLY~A 50 8.35 2.01 19.49 9.05 2.06 20.20 5.81 2.46 19.49 4.80 2.10 18.87 6.98 1.49 19.68-999.99-999.99-999.99 1 0 6.57-999 ?-999 ?-999 ? OXT ACT A 117 mLEU~A 51 5.92 3.65 20.08 6.71 3.74 20.68 4.95 5.12 18.39 3.90 5.41 17.82 4.96 4.71 19.83 5.19 5.93 20.74 3 0 -4.70-999 ?-999 ?-999 ? OXT ACT A 117s mALA~A 52 6.12 5.14 17.76 6.90 4.80 18.30 5.39 4.67 15.54 4.69 5.07 14.63 6.20 5.63 16.40 7.68 5.72 15.91 2 0 7.89-999 ?-999 ?-999 ? OXT ACT A 117 mALA~A 53 5.50 3.38 15.85 6.13 3.20 16.61 3.24 2.37 15.40 2.42 2.17 14.49 4.75 2.33 15.14 5.26 0.96 15.49 2 0 7.66-999 ?-999 ?-999 ? OXT ACT A 117 mALA~A 54 2.87 2.64 16.64 3.63 2.73 17.29 0.85 3.96 16.22 -0.23 3.90 15.71 1.45 2.78 16.98 1.25 2.95 18.51 2 0 -4.81-999 ?-999 ?-999 ? OXT ACT A 117s mPHE~A 55 1.58 5.05 16.21 2.48 4.96 16.64 0.93 6.07 14.09 0.01 6.61 13.50 1.10 6.26 15.60 2.02 7.44 15.90 3 0 6.90-999 ?-999 ?-999 ? OXT ACT A 117 mALA~A 56 1.83 5.31 13.48 2.56 4.98 14.08 0.51 4.14 11.74 -0.16 4.32 10.74 1.75 4.99 12.04 3.01 4.28 11.56 2 0 9.92-999 ?-999 ?-999 ? OXT ACT A 117 mARG~A 57 0.23 3.21 12.62 0.86 3.20 13.40 -2.22 3.04 12.68 -3.19 2.87 11.94 -0.91 2.29 12.45 -0.79 1.13 13.43 2 0 9.52-999 ?-999 ?-999 ? OXT ACT A 117 mTRP~A 58 -2.20 3.89 13.70 -1.32 3.96 14.15 -3.13 6.15 14.16 -2.96 6.70 15.23 -3.39 4.66 14.10 -3.90 4.23 15.48 3 0 8.94-999 ?-999 ?-999 ? OXT ACT A 117 mPRO.A 59 -3.13 6.80 13.01 -3.35 6.23 12.22 -3.79 9.15 13.64 -3.37 10.26 13.97 -2.85 8.23 12.91 -2.90 8.49 11.42 3 0 10.89-999 ?-999 ?-999 ? OXT ACT A 117 mGLN.A 60 -5.03 8.69 13.88 -5.19 7.77 13.53 -6.06 9.19 16.08 -6.82 9.81 16.81 -6.05 9.45 14.58 -7.45 9.18 14.01 2 0 11.42-999 ?-999 ?-999 ? O ACT A 117 mASN.A 61 -5.17 8.33 16.53 -4.55 8.00 15.82 -5.14 9.09 18.89 -4.41 10.05 18.75 -5.12 7.90 17.94 -3.88 7.04 18.20 2 0 7.85-999 ?-999 ?-999 ? O ACT A 117 mHIS^A 62 -6.03 8.99 19.87 -6.54 8.14 19.87 -6.57 9.48 22.22 -7.34 8.53 22.35 -6.22 10.03 20.84 -7.33 10.95 20.35 3 0 8.77-999 ?-999 ?-999 ? O ACT A 117 mALA^A 63 -5.93 10.09 23.23 -5.21 10.72 22.93 -6.86 11.12 25.26 -6.29 12.17 25.27 -6.24 9.86 24.65 -5.02 9.49 25.42 2 0 8.66-999 ?-999 ?-999 ? O ACT A 117 mGLU^A 64 -8.05 10.96 25.77 -8.41 10.04 25.61 -8.55 11.76 27.98 -8.83 10.68 28.50 -8.76 12.02 26.48 -10.23 11.99 26.05 2 0 12.31-999 ?-999 ?-999 ? O ACT A 117 mILE^A 65 -7.98 12.73 28.67 -7.73 13.54 28.15 -8.98 12.98 30.87 -9.49 14.10 30.73 -7.74 12.55 30.10 -6.51 13.30 30.62 3 0 13.65-999 ?-999 ?-999 ? O ACT A 117 mLYS^A 66 -9.45 12.05 31.68 -8.86 11.24 31.68 -10.40 12.53 33.93 -11.28 13.01 34.65 -10.69 12.15 32.49 -11.46 10.81 32.54 2 0 16.41-999 ?-999 ?-999 ? O ACT A 117 mASP^A 67 -9.19 12.25 34.38 -8.59 11.83 33.71 -7.34 12.52 35.81 -6.75 11.63 35.20 -8.85 12.55 35.79 -9.43 11.47 36.73 2 0 17.86-999 ?-999 ?-999 ? O ACT A 117 mALA^A 68 -6.74 13.49 36.47 -7.37 14.16 36.86 -4.95 13.94 38.00 -5.39 14.96 38.45 -5.27 13.55 36.59 -4.66 14.56 35.61 2 0 17.77-999 ?-999 ?-999 ? O ACT A 117 mGLN^A 69 -4.18 13.10 38.67 -3.89 12.32 38.11 -2.32 13.07 40.26 -1.75 12.16 39.67 -3.81 13.28 40.08 -4.53 12.27 40.97 2 0 20.22-999 ?-999 ?-999 ? O ACT A 117 mGLN^A 70 -1.69 13.91 41.07 -2.21 14.73 41.31 -0.44 13.09 42.98 -1.06 13.70 43.83 -0.34 13.60 41.55 0.63 14.78 41.44 2 0 21.45-999 ?-999 ?-999 ? O ACT A 117 mVAL^A 71 0.13 11.91 43.20 0.52 11.50 42.38 1.62 10.99 44.88 2.24 10.11 44.33 0.15 11.29 44.52 -0.73 10.00 44.59 3 0 23.23-999 ?-999 ?-999 ? O ACT A 117 mGLY.A 72 2.15 11.77 45.82 1.49 12.31 46.33 4.28 12.19 44.77 3.99 13.24 44.20 3.60 11.79 46.04-999.99-999.99-999.99 1 0 25.20-999 ?-999 ?-999 ? O ACT A 117 mTHR.A 73 5.18 11.35 44.31 5.32 10.56 44.91 5.20 10.93 41.85 5.55 11.19 40.71 5.89 11.59 43.05 7.30 11.06 43.08 2 0 22.95-999 ?-999 ?-999 ? O ACT A 117 mTYR^A 74 4.23 10.09 42.14 4.04 10.02 43.12 2.44 10.26 40.51 1.84 11.07 41.20 3.50 9.35 41.09 2.86 8.09 41.63 3 0 19.82-999 ?-999 ?-999 ? O ACT A 117 mVAL^A 75 2.17 10.06 39.23 2.83 9.46 38.77 0.11 9.58 38.01 0.58 8.61 37.40 1.02 10.68 38.56 1.48 11.64 37.44 3 0 17.56-999 ?-999 ?-999 ? O ACT A 117 mLEU^A 76 -1.20 9.71 38.28 -1.41 10.47 38.90 -3.18 9.60 36.85 -3.67 10.64 37.23 -2.22 8.82 37.73 -3.04 8.08 38.81 3 0 16.03-999 ?-999 ?-999 ? O ACT A 117 mMETA 77 -3.39 9.07 35.65 -2.87 8.24 35.45 -5.25 8.65 34.17 -4.82 7.68 33.59 -4.32 9.67 34.74 -3.54 10.38 33.62 2 0 14.01-999 ?-999 ?-999 ? O ACT A 117 mARG^A 78 -6.53 8.89 34.39 -6.71 9.67 34.99 -7.80 8.63 32.39 -7.97 9.85 32.20 -7.57 8.07 33.79 -8.82 8.08 34.67 2 0 13.78-999 ?-999 ?-999 ? O ACT A 117 mGLU^A 79 -7.68 7.75 31.42 -7.64 6.81 31.75 -8.69 7.34 29.21 -8.93 6.15 29.46 -7.62 8.13 29.99 -6.22 7.86 29.41 2 0 11.01-999 ?-999 ?-999 ? O ACT A 117 mHIS^A 80 -9.37 8.01 28.30 -9.21 9.00 28.29 -9.60 7.37 26.04 -9.31 8.45 25.49 -10.28 7.32 27.40 -11.67 8.00 27.40 3 0 11.24-999 ?-999 ?-999 ? O ACT A 117 mVAL^A 81 -9.31 6.20 25.51 -9.70 5.42 26.01 -9.33 5.61 23.14 -10.00 4.59 23.18 -8.49 6.07 24.32 -7.29 5.07 24.52 3 0 8.25-999 ?-999 ?-999 ? O ACT A 117 mTHR^A 82 -9.19 6.38 22.07 -8.61 7.17 22.23 -8.70 6.00 19.72 -8.06 6.98 19.33 -9.82 6.09 20.79 -10.85 7.19 20.45 2 0 9.56-999 ?-999 ?-999 ? O ACT A 117 mARG.A 83 -8.52 4.79 19.23 -9.11 4.09 19.63 -7.90 5.19 16.89 -7.02 5.72 16.20 -7.55 4.49 18.19 -7.46 2.97 17.92 2 0 -8.15-999 ?-999 ?-999 ? O ACT A 117s mGLY.A 84 -9.18 5.16 16.55 -9.81 4.85 17.26 -9.20 4.52 14.18 -8.61 3.49 14.52 -9.61 5.57 15.23-999.99-999.99-999.99 1 0 11.73-999 ?-999 ?-999 ? O ACT A 117 mPRO.A 85 -9.54 4.77 12.89 -10.00 5.65 12.75 -7.77 3.63 11.59 -6.99 4.59 11.56 -9.24 3.83 11.80 -9.90 4.47 10.57 3 0 13.77-999 ?-999 ?-999 ? O ACT A 117 mALA.A 86 -7.41 2.35 11.55 -8.19 1.74 11.70 -5.62 2.00 9.87 -6.46 2.09 8.98 -6.03 1.85 11.31 -5.89 0.36 11.76 2 0 12.20-999 ?-999 ?-999 ? CH3 ACT A 117 mTHR.A 87 -4.31 2.01 9.63 -3.73 1.88 10.43 -3.40 0.88 7.63 -2.97 0.84 6.47 -3.81 2.20 8.27 -2.63 3.15 8.22 2 0 14.25-999 ?-999 ?-999 ? CH3 ACT A 117 mASP.A 88 -3.53 -0.18 8.40 -4.06 -0.01 9.23 -3.97 -2.54 7.75 -3.67 -3.73 7.71 -2.93 -1.47 8.06 -2.03 -1.93 9.21 2 0 14.45-999 ?-999 ?-999 ? CH3 ACT A 117 mGLY.A 89 -5.19 -2.10 7.51 -5.28 -1.10 7.56 -6.91 -3.68 8.43 -7.91 -4.40 8.32 -6.30 -3.01 7.21-999.99-999.99-999.99 1 0 16.52-999 ?-999 ?-999 ? CH3 ACT A 117 mSER.A 90 -6.35 -3.42 9.60 -5.58 -2.79 9.55 -8.18 -3.41 11.30 -8.46 -2.26 10.98 -6.85 -4.05 10.85 -5.81 -3.96 11.96 2 0 13.96-999 ?-999 ?-999 ? CH3 ACT A 117 mPRO.A 91 -9.02 -4.16 12.05 -8.67 -5.05 12.35 -10.39 -2.55 13.45 -9.49 -2.42 14.25 -10.35 -3.63 12.38 -11.14 -4.87 12.81 3 0 14.75-999 ?-999 ?-999 ? CH3 ACT A 117 mLEU.A 92 -11.45 -1.77 13.43 -12.12 -2.03 12.73 -11.56 -1.14 15.77 -12.39 -1.91 16.22 -11.61 -0.66 14.36 -12.94 0.10 14.13 3 0 13.82-999 ?-999 ?-999 ? CH3 ACT A 117 mVAL.A 93 -10.55 -0.65 16.49 -9.90 -0.10 15.96 -11.42 -0.01 18.67 -11.47 1.21 18.50 -10.44 -0.89 17.93 -9.05 -0.64 18.46 3 0 11.17-999 ?-999 ?-999 ? CH3 ACT A 117 mGLU.A 94 -12.24 -0.62 19.50 -12.07 -1.60 19.64 -12.72 0.99 21.20 -11.75 0.60 21.83 -13.30 0.15 20.12 -14.43 -0.74 20.62 2 0 13.10-999 ?-999 ?-999 ? O ACT A 117 mPRO.A 95 -13.29 2.19 21.42 -14.06 2.47 20.84 -12.69 2.28 23.82 -13.53 1.44 24.12 -12.73 2.98 22.50 -13.64 4.23 22.54 3 0 11.87-999 ?-999 ?-999 ? O ACT A 117 mPHE^A 96 -11.65 2.57 24.60 -11.03 3.26 24.23 -10.94 2.85 26.92 -10.43 3.90 26.62 -11.48 1.90 25.88 -10.55 0.68 25.77 3 0 11.17-999 ?-999 ?-999 ? O ACT A 117 mASP^A 97 -11.03 2.42 28.16 -11.48 1.54 28.25 -9.35 2.52 29.93 -9.29 1.31 30.01 -10.52 3.20 29.27 -11.61 3.48 30.28 2 0 11.66-999 ?-999 ?-999 ? O ACT A 117 mVAL^A 98 -8.43 3.33 30.41 -8.64 4.30 30.30 -6.80 3.88 32.11 -7.05 5.08 31.95 -7.21 2.85 31.06 -6.08 2.65 30.01 3 0 10.49-999 ?-999 ?-999 ? O ACT A 117 mVAL^A 99 -6.20 3.40 33.20 -6.30 2.42 33.35 -3.95 4.08 33.82 -3.42 2.96 33.92 -5.45 4.32 34.08 -5.80 4.18 35.59 3 0 12.29-999 ?-999 ?-999 ? O ACT A 117 mALA^A 100 -3.31 5.18 33.46 -3.93 5.95 33.32 -1.24 5.82 34.57 -1.57 6.89 35.06 -1.87 5.30 33.29 -1.54 6.24 32.09 2 0 10.79-999 ?-999 ?-999 ? O ACT A 117 mVAL^A 101 -0.35 5.01 35.11 -0.25 4.14 34.63 1.85 5.68 35.87 2.52 4.81 35.38 0.41 5.36 36.29 0.39 4.24 37.35 3 0 13.78-999 ?-999 ?-999 ? O ACT A 117 mTYR^A 102 2.27 6.95 36.10 1.57 7.53 36.53 4.43 7.43 37.00 4.11 8.07 37.98 3.59 7.46 35.77 3.55 8.90 35.23 3 0 14.39-999 ?-999 ?-999 ? O ACT A 117 mSER^A 103 5.52 6.67 36.94 5.58 6.08 36.14 7.55 7.77 37.59 7.78 8.00 36.40 6.51 6.75 38.01 7.14 5.38 38.29 2 0 17.31-999 ?-999 ?-999 ? O ACT A 117 mPHE^A 104 8.19 8.37 38.59 7.90 8.03 39.49 10.45 9.14 39.21 10.38 8.60 40.32 9.21 9.41 38.39 8.62 10.81 38.72 3 0 19.60-999 ?-999 ?-999 ? O ACT A 117 mGLU^A 105 11.58 9.46 38.61 11.45 9.67 37.64 13.39 10.90 39.08 13.72 11.27 37.98 12.89 9.49 39.29 13.87 8.48 38.67 2 0 22.14-999 ?-999 ?-999 ? OXT ACT A 117 mGLY.A 106 13.40 11.72 40.11 13.24 11.30 41.01 12.53 13.65 39.00 11.36 13.38 39.22 13.62 13.13 39.90-999.99-999.99-999.99 1 0 24.27-999 ?-999 ?-999 ? OXT ACT A 117 mASP.A 107 12.91 14.36 37.96 13.90 14.36 37.79 11.53 14.23 35.96 10.57 14.53 35.28 11.94 15.06 37.14 12.48 16.41 36.72 2 0 22.34-999 ?-999 ?-999 ? OXT ACT A 117 mLYS^A 108 12.24 13.14 35.77 12.93 12.97 36.48 11.13 11.08 34.91 11.20 10.46 35.99 12.01 12.26 34.60 13.35 11.79 34.04 2 0 19.24-999 ?-999 ?-999 ? OXT ACT A 117 mCYH^A 109 10.27 10.79 33.95 10.28 11.44 33.19 10.20 8.27 33.84 10.87 8.02 32.83 9.39 9.60 34.02 8.26 9.73 32.97 2 0 16.22-999 ?-999 ?-999 ? OXT ACT A 117 mSER^A 110 10.17 7.44 34.88 9.58 7.75 35.63 10.07 4.98 34.50 10.61 3.91 34.20 10.91 6.20 34.92 11.51 5.97 36.31 2 0 16.78-999 ?-999 ?-999 ? OXT ACT A 117 mARG^A 111 8.77 5.16 34.47 8.48 6.08 34.73 6.47 4.65 33.86 6.03 5.63 34.49 7.85 4.11 34.09 7.80 2.96 35.13 2 0 14.16-999 ?-999 ?-999 ? OXT ACT A 117 mVAL^A 112 5.81 4.01 32.92 6.38 3.38 32.40 3.75 2.83 32.69 4.17 1.93 31.95 4.38 4.22 32.69 4.07 4.92 31.39 3 0 11.31-999 ?-999 ?-999 ? O ACT A 117 mGLU^A 113 2.76 2.68 33.56 2.57 3.47 34.14 0.57 1.61 33.35 -0.03 2.65 33.68 2.02 1.43 33.62 2.24 0.71 34.94 2 0 11.44-999 ?-999 ?-999 ? O ACT A 117 mPHE^A 114 0.00 0.58 32.74 0.59 -0.22 32.60 -2.24 -0.35 33.07 -1.93 -1.54 33.12 -1.39 0.63 32.32 -1.50 0.42 30.80 3 0 9.99-999 ?-999 ?-999 ? O ACT A 117 mILE^A 115 -3.30 0.21 33.65 -3.26 1.21 33.60 -5.65 -0.41 33.40 -6.15 0.67 33.12 -4.41 -0.51 34.28 -4.75 0.06 35.69 3 0 12.69-999 ?-999 ?-999 ? O ACT A 117 mARG.A 116 -6.14 -1.57 33.00 -5.78 -2.37 33.49 -8.00 -2.87 32.17 -9.18 -2.85 31.83 -7.12 -1.67 31.95 -6.40 -1.82 30.60 2 0 12.22-999 ?-999 ?-999 ? O ACT A 117