HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-OCT-05 2BDT COMPND BH3686; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; SOURCE 3 ORGANISM_TAXID: 272558; SOURCE 4 STRAIN: C-125; SOURCE 5 GENE: BH3686; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: XL-10; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR F.FOROUHAR,M.ABASHIDZE,S.JAYARAMAN,H.JANJUA,B.COOPER,R.XIAO, AUTHOR 2 T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 40 8 HET SO4 A 190 5 SITE 1 AC1 7 ALA A 11 GLY A 12 VAL A 13 GLY A 14 mMETA 1 41.08 9.27 101.71 41.47 8.55 102.28 38.99 10.15 100.60 38.42 9.11 100.96 40.49 10.35 100.86 41.20 10.41 99.51 2 0 27.34-999 ?-999 ?-999 ? O2 SO4 A 190 mLYS^A 2 38.38 11.14 99.97 38.97 11.90 99.72 36.67 10.64 98.23 37.51 10.76 97.34 36.96 11.10 99.66 36.33 12.48 99.88 2 0 23.97-999 ?-999 ?-999 ? O2 SO4 A 190 mLYS^A 3 35.48 10.10 98.02 34.88 10.06 98.82 33.72 10.11 96.29 32.80 10.17 97.11 35.11 9.63 96.70 35.19 8.10 96.66 2 0 20.73-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU^A 4 33.59 10.49 95.03 34.44 10.44 94.49 31.95 10.01 93.35 32.75 9.75 92.44 32.33 10.94 94.48 32.42 12.38 93.96 3 0 17.90-999 ?-999 ?-999 ? O2 SO4 A 190 mTYR^A 5 30.73 9.49 93.41 30.20 9.79 94.20 29.06 9.18 91.68 27.98 9.34 92.24 30.23 8.56 92.40 29.78 7.25 93.07 3 0 14.43-999 ?-999 ?-999 ? O3 SO4 A 190 mILE^A 6 29.27 9.54 90.43 30.20 9.37 90.11 27.64 8.99 88.74 28.18 8.68 87.66 28.22 10.11 89.60 28.79 11.20 88.69 3 0 12.44-999 ?-999 ?-999 ? O3 SO4 A 190 mILE^A 7 26.56 8.39 89.22 26.24 8.77 90.10 24.73 7.81 87.71 23.75 8.30 88.25 25.89 7.29 88.54 25.32 6.27 89.56 3 0 8.93-999 ?-999 ?-999 ? O3 SO4 A 190 mTHR^A 8 24.82 7.69 86.39 25.66 7.25 86.06 23.27 7.10 84.55 23.60 5.92 84.71 23.75 8.18 85.53 24.22 9.43 84.77 2 0 7.36-999 ?-999 ?-999 ? O3 SO4 A 190 mGLY.A 9 22.50 7.49 83.54 22.31 8.47 83.51 20.49 6.67 82.40 19.83 7.28 83.25 21.99 6.53 82.58-999.99-999.99-999.99 1 0 6.38-999 ?-999 ?-999 ? O3 SO4 A 190 mPRO.A 10 19.91 6.12 81.33 20.55 5.64 80.73 17.58 5.70 82.19 18.02 4.97 83.07 18.47 6.18 81.04 18.32 5.30 79.81 3 0 6.08-999 ?-999 ?-999 ? O3 SO4 A 190 mALA.A 11 16.32 6.10 82.16 16.07 6.69 81.39 15.18 4.16 83.14 15.20 3.56 82.06 15.39 5.67 83.20 14.06 6.40 83.05 2 0 -3.67-999 ?-999 ?-999 ? O1 SO4 A 190s mGLY.A 12 14.99 3.54 84.30 15.01 4.14 85.10 16.01 1.25 84.29 15.92 0.02 84.34 14.77 2.11 84.37-999.99-999.99-999.99 1 0 -3.30-999 ?-999 ?-999 ? O4 SO4 A 190s mVAL.A 13 17.18 1.88 84.20 17.11 2.88 84.20 18.91 0.64 85.45 19.85 -0.16 85.52 18.44 1.16 84.10 19.56 2.05 83.48 3 0 -3.86-999 ?-999 ?-999 ? O3 SO4 A 190s mGLY~A 14 18.26 1.09 86.52 17.53 1.74 86.33 19.59 1.54 88.62 20.36 1.06 89.46 18.63 0.63 87.86-999.99-999.99-999.99 1 0 -3.17-999 ?-999 ?-999 ? O4 SO4 A 190s mLYS~A 15 19.54 2.84 88.34 18.87 3.09 87.64 20.11 3.86 90.50 21.00 3.81 91.35 20.42 3.80 89.01 20.24 5.20 88.42 2 0 -3.51-999 ?-999 ?-999 ? O3 SO4 A 190s mSER~A 16 18.82 3.97 90.82 18.21 4.01 90.04 18.87 2.79 92.98 19.52 2.90 94.01 18.39 4.03 92.21 16.85 4.12 92.28 2 0 -3.83-999 ?-999 ?-999 ? O2 SO4 A 190s mTHR~A 17 18.57 1.61 92.45 18.05 1.66 91.60 20.47 0.26 93.31 20.93 -0.17 94.37 18.97 0.37 93.10 18.48 -0.86 92.29 2 0 6.27-999 ?-999 ?-999 ? O2 SO4 A 190 mTHR~A 18 21.24 0.65 92.31 20.74 1.00 91.51 23.25 1.59 93.37 24.14 1.26 94.17 22.68 0.58 92.38 23.30 0.84 91.00 2 0 7.92-999 ?-999 ?-999 ? O2 SO4 A 190 mCYH~A 19 22.76 2.82 93.32 22.04 2.96 92.63 22.98 3.56 95.69 23.85 3.74 96.54 23.26 3.86 94.22 22.67 5.22 93.86 2 0 8.53-999 ?-999 ?-999 ? O2 SO4 A 190 mLYS~A 20 21.76 3.10 95.99 21.15 2.99 95.20 22.27 1.68 97.94 22.64 1.72 99.11 21.38 2.78 97.36 19.92 2.33 97.42 2 0 9.89-999 ?-999 ?-999 ? O2 SO4 A 190 mARG~A 21 22.58 0.70 97.12 22.21 0.78 96.20 24.85 0.10 97.74 25.50 -0.19 98.74 23.42 -0.41 97.56 23.36 -1.56 96.54 2 0 12.02-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU~A 22 25.34 0.89 96.78 24.71 1.07 96.02 26.89 2.25 98.13 27.82 2.02 98.91 26.70 1.43 96.87 27.03 2.29 95.65 3 0 13.18-999 ?-999 ?-999 ? O2 SO4 A 190 mALA~A 23 25.99 3.22 98.35 25.29 3.29 97.65 26.14 3.26 100.81 27.02 3.48 101.66 26.07 4.08 99.53 24.85 5.01 99.58 2 0 14.25-999 ?-999 ?-999 ? O2 SO4 A 190 mALA~A 24 25.21 2.32 100.95 24.57 2.25 100.18 26.42 0.66 102.38 26.61 0.14 103.47 25.15 1.47 102.13 23.95 0.55 102.04 2 0 16.05-999 ?-999 ?-999 ? O2 SO4 A 190 mGLN~A 25 27.29 0.56 101.37 27.02 1.05 100.54 29.71 0.60 102.07 30.61 0.03 102.69 28.54 -0.20 101.49 28.96 -0.76 100.13 2 0 17.94-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU~A 26 29.72 1.91 101.86 28.94 2.26 101.33 30.59 2.98 103.86 29.45 2.97 104.33 30.81 2.72 102.37 30.90 4.04 101.61 3 0 19.65-999 ?-999 ?-999 ? O2 SO4 A 190 mASP.A 27 31.67 3.18 104.60 32.54 3.14 104.10 30.93 4.79 106.31 30.12 4.93 107.23 31.58 3.45 106.03 32.96 3.44 106.69 2 0 22.79-999 ?-999 ?-999 ? O2 SO4 A 190 mASN.A 28 31.30 5.79 105.52 31.98 5.53 104.83 30.40 7.66 104.29 31.28 7.95 103.48 30.74 7.13 105.67 31.76 8.05 106.34 2 0 22.14-999 ?-999 ?-999 ? O2 SO4 A 190 mSER^A 29 29.10 7.79 104.03 28.48 7.57 104.79 27.35 9.00 102.74 26.60 8.98 103.72 28.66 8.24 102.73 28.51 7.02 101.81 2 0 18.78-999 ?-999 ?-999 ? O2 SO4 A 190 mALA^A 30 27.09 9.68 101.63 27.80 9.60 100.93 25.26 10.05 100.13 25.97 9.86 99.14 25.88 10.45 101.46 26.20 11.93 101.47 2 0 16.81-999 ?-999 ?-999 ? O2 SO4 A 190 mTYR^A 31 23.94 9.90 100.11 23.48 10.06 100.98 22.35 10.68 98.45 21.44 11.06 99.18 23.25 9.54 98.88 22.43 8.27 99.09 3 0 13.12-999 ?-999 ?-999 ? O2 SO4 A 190 mILE^A 32 22.61 11.22 97.26 23.39 10.81 96.78 20.98 11.85 95.54 21.51 11.32 94.56 21.80 12.31 96.73 22.67 13.49 96.24 3 0 12.37-999 ?-999 ?-999 ? O2 SO4 A 190 mGLU^A 33 19.67 12.04 95.62 19.37 12.45 96.49 18.40 12.97 93.80 17.62 13.78 94.32 18.76 11.68 94.54 17.49 11.05 95.08 2 0 9.57-999 ?-999 ?-999 ? O2 SO4 A 190 mGLY~A 34 18.95 13.16 92.61 19.56 12.43 92.30 17.20 14.73 91.75 16.86 15.91 91.86 18.67 14.36 91.85-999.99-999.99-999.99 1 0 10.68-999 ?-999 ?-999 ? O2 SO4 A 190 mASP~A 35 16.33 13.74 91.56 16.74 12.83 91.49 14.26 14.65 92.68 13.42 15.53 92.55 14.90 14.02 91.45 14.14 12.74 91.07 2 0 10.22-999 ?-999 ?-999 ? O2 SO4 A 190 mILE~A 36 14.65 14.20 93.87 15.35 13.48 93.86 14.49 16.25 95.14 13.69 17.12 95.50 14.07 14.78 95.07 14.50 14.01 96.36 3 0 12.48-999 ?-999 ?-999 ? O2 SO4 A 190 mILE~A 37 15.73 16.54 94.76 16.27 15.75 94.47 15.45 18.80 93.83 14.99 19.90 94.18 16.23 17.92 94.79 17.73 18.00 94.39 3 0 14.88-999 ?-999 ?-999 ? O2 SO4 A 190 mASN~A 38 15.31 18.31 92.61 15.73 17.42 92.48 13.15 19.29 91.95 12.64 20.38 91.75 14.60 19.02 91.56 14.61 18.19 90.27 2 0 15.11-999 ?-999 ?-999 ? O2 SO4 A 190 mHIS~A 39 12.50 18.28 92.51 13.04 17.44 92.64 10.89 19.25 94.16 9.77 19.36 94.63 11.11 18.43 92.89 10.47 17.05 93.01 3 0 15.66-999 ?-999 ?-999 ? O1 SO4 A 190 mMETA 40 11.94 19.84 94.71 12.82 19.68 94.26 11.02 21.95 95.54 10.41 22.58 96.41 11.76 20.66 95.90 13.09 20.99 96.56 2 0 18.50-999 ?-999 ?-999 ? O2 SO4 A 190 mVAL.A 41 11.10 22.35 94.28 11.66 21.77 93.68 8.95 23.20 93.54 8.66 22.35 92.71 10.41 23.54 93.82 11.07 24.15 92.55 3 0 20.75-999 ?-999 ?-999 ? O1 SO4 A 190 mVAL.A 42 8.05 23.87 94.25 8.44 24.53 94.89 5.97 24.72 93.24 5.74 24.51 92.04 6.61 23.64 94.10 5.91 23.63 95.47 3 0 22.17-999 ?-999 ?-999 ? O1 SO4 A 190 mGLY.A 43 5.69 25.87 93.83 5.91 25.92 94.81 5.97 27.33 91.89 7.15 27.67 92.07 5.09 26.95 93.07-999.99-999.99-999.99 1 0 25.36-999 ?-999 ?-999 ? O1 SO4 A 190 mGLY.A 44 5.41 27.25 90.69 4.46 26.93 90.68 7.04 26.50 88.94 7.91 26.75 88.10 6.16 27.60 89.50-999.99-999.99-999.99 1 0 24.88-999 ?-999 ?-999 ? O1 SO4 A 190 mTYR.A 45 6.81 25.27 89.40 6.07 25.21 90.07 7.48 23.88 87.45 6.43 24.10 86.84 7.61 24.14 88.94 7.23 22.86 89.70 3 0 21.09-999 ?-999 ?-999 ? O1 SO4 A 190 mARG.A 46 8.56 23.37 86.87 9.34 23.23 87.49 9.63 21.96 85.28 10.66 21.95 85.94 8.60 23.06 85.46 9.00 24.31 84.67 2 0 19.65-999 ?-999 ?-999 ? O1 SO4 A 190 mPRO~A 47 9.36 21.00 84.39 8.49 21.09 83.91 11.67 20.43 83.70 11.78 21.51 83.13 10.32 19.92 84.15 9.62 19.06 83.10 3 0 16.27-999 ?-999 ?-999 ? O1 SO4 A 190 mPRO~A 48 12.73 19.64 83.94 12.48 18.79 84.41 14.27 20.42 82.12 15.01 21.35 81.83 14.11 19.97 83.57 14.86 18.67 83.85 3 0 15.64-999 ?-999 ?-999 ? O1 SO4 A 190 mTRP~A 49 13.55 19.76 81.22 12.97 19.04 81.59 12.83 21.31 79.37 12.76 21.61 78.18 13.64 20.08 79.80 13.23 18.87 78.96 3 0 16.96-999 ?-999 ?-999 ? O1 SO4 A 190 mGLU~A 50 12.23 22.02 80.32 12.35 21.68 81.25 11.97 24.48 80.66 11.36 25.54 80.53 11.46 23.21 79.98 9.99 23.03 80.32 2 0 20.10-999 ?-999 ?-999 ? O1 SO4 A 190 mSER~A 51 13.07 24.36 81.40 13.46 23.44 81.42 15.12 25.35 82.43 15.47 24.67 83.38 13.64 25.51 82.10 12.87 25.76 83.40 2 0 21.39-999 ?-999 ?-999 ? O1 SO4 A 190 mASP~A 52 15.98 25.99 81.65 15.57 26.51 80.90 17.75 26.54 83.22 18.77 26.24 83.82 17.41 25.90 81.89 18.18 26.60 80.77 2 0 21.82-999 ?-999 ?-999 ? O1 SO4 A 190 mGLU~A 53 16.88 27.44 83.67 16.10 27.59 83.06 16.79 27.18 86.10 17.61 27.05 87.00 17.04 28.14 84.94 16.03 29.29 85.04 2 0 23.54-999 ?-999 ?-999 ? O1 SO4 A 190 mLEU~A 54 15.64 26.51 86.07 15.05 26.70 85.29 16.29 24.43 87.18 16.65 23.95 88.26 15.30 25.59 87.14 13.87 25.07 86.96 3 0 20.88-999 ?-999 ?-999 ? O1 SO4 A 190 mLEU~A 55 16.75 24.00 86.00 16.38 24.49 85.21 19.05 23.34 86.48 19.70 22.56 87.18 17.70 22.91 85.91 17.87 22.46 84.46 3 0 18.35-999 ?-999 ?-999 ? O1 SO4 A 190 mALA~A 56 19.47 24.56 86.20 18.85 25.10 85.62 20.65 25.15 88.23 21.62 24.90 88.94 20.74 25.05 86.71 21.08 26.41 86.11 2 0 20.99-999 ?-999 ?-999 ? O1 SO4 A 190 mLEU~A 57 19.47 25.52 88.73 18.77 25.70 88.04 19.45 24.25 90.80 20.18 24.11 91.78 19.24 25.63 90.17 17.81 26.12 90.45 3 0 21.50-999 ?-999 ?-999 ? O2 SO4 A 190 mTHR~A 58 18.80 23.25 90.23 18.23 23.52 89.45 20.39 21.45 90.81 20.79 20.85 91.82 18.92 21.88 90.71 18.15 20.93 89.80 2 0 17.81-999 ?-999 ?-999 ? O2 SO4 A 190 mTRP~A 59 21.19 21.77 89.80 20.76 22.26 89.05 23.39 22.23 90.84 24.42 21.79 91.36 22.61 21.39 89.83 23.25 21.49 88.43 3 0 18.10-999 ?-999 ?-999 ? O2 SO4 A 190 mLYS~A 60 22.90 23.43 91.10 22.08 23.67 90.58 23.33 23.69 93.45 24.27 23.55 94.24 23.53 24.32 92.07 22.87 25.70 92.01 2 0 21.39-999 ?-999 ?-999 ? O2 SO4 A 190 mASN~A 61 22.09 23.30 93.74 21.43 23.49 93.01 22.47 21.34 95.16 22.98 21.02 96.23 21.73 22.67 95.00 20.22 22.48 95.05 2 0 20.01-999 ?-999 ?-999 ? O2 SO4 A 190 mILE~A 62 22.54 20.56 94.10 22.07 20.91 93.28 24.72 19.53 94.48 25.27 18.87 95.34 23.25 19.28 94.15 23.17 18.55 92.80 3 0 17.19-999 ?-999 ?-999 ? O2 SO4 A 190 mTHR~A 63 25.33 20.48 93.77 24.74 20.94 93.11 27.06 21.27 95.38 28.03 20.81 95.95 26.74 20.81 93.96 27.19 21.93 92.97 2 0 19.99-999 ?-999 ?-999 ? O2 SO4 A 190 mASP~A 64 26.26 22.18 95.93 25.51 22.48 95.35 26.35 21.57 98.33 27.05 21.56 99.33 26.51 22.67 97.29 25.60 23.85 97.61 2 0 22.48-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU~A 65 25.42 20.65 98.09 24.90 20.77 97.25 26.41 18.59 98.93 26.90 18.09 99.94 25.23 19.55 99.03 23.91 18.81 98.73 3 0 20.24-999 ?-999 ?-999 ? O2 SO4 A 190 mTHR~A 66 26.89 18.35 97.71 26.42 18.84 96.97 29.28 17.97 98.18 29.99 17.23 98.85 28.02 17.45 97.49 28.30 17.22 95.96 2 0 19.39-999 ?-999 ?-999 ? O2 SO4 A 190 mVAL~A 67 29.56 19.26 98.02 28.92 19.76 97.44 30.68 19.67 100.17 31.64 19.18 100.78 30.73 19.84 98.65 30.87 21.33 98.26 3 0 23.13-999 ?-999 ?-999 ? O2 SO4 A 190 mASN~A 68 29.56 20.05 100.78 28.86 20.42 100.17 29.60 18.47 102.70 30.32 18.24 103.68 29.39 19.92 102.22 28.01 20.43 102.64 2 0 24.18-999 ?-999 ?-999 ? O2 SO4 A 190 mPHE~A 69 29.00 17.49 102.03 28.45 17.81 101.25 30.60 15.60 102.31 31.08 14.86 103.15 29.15 16.08 102.42 28.24 15.19 101.56 3 0 21.89-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU~A 70 31.30 16.01 101.25 30.79 16.59 100.61 33.56 16.24 102.17 34.37 15.55 102.79 32.69 15.61 101.07 33.20 16.04 99.69 3 0 23.11-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU~A 71 33.40 17.54 102.40 32.71 17.98 101.82 33.90 17.65 104.80 34.78 17.67 105.66 34.16 18.25 103.43 33.80 19.73 103.47 3 0 26.71-999 ?-999 ?-999 ? O2 SO4 A 190 mALA~A 72 32.70 17.11 104.98 32.10 17.18 104.18 32.83 15.06 106.35 32.44 14.32 107.24 32.29 16.49 106.24 30.77 16.49 106.35 2 0 26.38-999 ?-999 ?-999 ? O2 SO4 A 190 mGLN.A 73 33.73 14.69 105.43 33.92 15.39 104.75 33.44 12.24 104.96 33.64 11.08 105.33 34.35 13.37 105.43 34.90 13.03 106.82 2 0 25.89-999 ?-999 ?-999 ? O2 SO4 A 190 mASN.A 74 32.44 12.57 104.14 32.39 13.55 103.93 31.75 11.35 102.12 32.05 12.29 101.39 31.52 11.57 103.61 30.07 12.03 103.78 2 0 22.18-999 ?-999 ?-999 ? O2 SO4 A 190 mASP^A 75 31.64 10.10 101.68 31.48 9.41 102.38 30.41 10.23 99.74 29.42 10.13 100.46 31.77 9.83 100.26 32.00 8.34 99.99 2 0 19.73-999 ?-999 ?-999 ? O2 SO4 A 190 mVAL^A 76 30.35 10.70 98.50 31.22 10.75 98.01 28.65 10.29 96.73 29.41 10.15 95.76 29.06 11.10 97.94 29.05 12.60 97.55 3 0 16.81-999 ?-999 ?-999 ? O2 SO4 A 190 mVAL^A 77 27.42 9.78 96.79 26.94 10.00 97.64 25.64 9.76 95.12 24.59 9.93 95.75 26.81 8.98 95.73 26.27 7.65 96.26 3 0 13.11-999 ?-999 ?-999 ? O2 SO4 A 190 mLEU^A 78 25.84 10.22 93.90 26.73 9.99 93.50 24.08 10.22 92.14 24.70 9.60 91.27 24.83 11.00 93.21 25.48 12.25 92.62 3 0 11.41-999 ?-999 ?-999 ? O2 SO4 A 190 mASP^A 79 22.75 10.23 92.22 22.41 10.74 93.00 21.08 10.62 90.51 20.21 11.26 91.10 21.89 9.56 91.24 20.91 8.62 91.93 2 0 7.78-999 ?-999 ?-999 ? O2 SO4 A 190 mTYR.A 80 21.36 10.80 89.22 22.10 10.23 88.87 21.01 11.61 86.96 21.79 10.72 86.62 20.63 11.77 88.42 20.94 13.21 88.89 3 0 8.43-999 ?-999 ?-999 ? O2 SO4 A 190 mILE.A 81 20.45 12.45 86.09 19.81 13.09 86.50 21.96 13.34 84.49 21.87 14.51 84.83 20.78 12.40 84.67 19.60 12.89 83.80 3 0 9.15-999 ?-999 ?-999 ? O3 SO4 A 190 mALA.A 82 23.08 12.84 83.99 23.04 11.87 83.75 25.10 13.39 82.60 25.50 12.25 82.37 24.25 13.69 83.83 25.11 13.62 85.08 2 0 11.99-999 ?-999 ?-999 ? O3 SO4 A 190 mPHE~A 83 25.38 14.42 81.81 24.98 15.28 82.11 27.60 14.85 80.95 27.81 15.42 82.03 26.21 14.28 80.63 25.58 15.02 79.44 3 0 14.60-999 ?-999 ?-999 ? O3 SO4 A 190 mPRO~A 84 28.56 14.68 80.03 28.26 14.18 79.22 29.99 16.62 80.72 30.76 16.92 81.64 29.93 15.18 80.20 30.52 15.04 78.80 3 0 17.73-999 ?-999 ?-999 ? O3 SO4 A 190 mASP~A 85 29.18 17.50 80.14 28.62 17.11 79.41 28.82 19.08 82.04 29.52 19.81 82.74 29.13 18.91 80.55 28.08 19.65 79.72 2 0 19.71-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU~A 86 27.76 18.43 82.50 27.27 17.88 81.83 28.43 17.89 84.81 28.79 18.45 85.84 27.38 18.53 83.90 26.01 17.88 84.14 2 0 17.64-999 ?-999 ?-999 ? O3 SO4 A 190 mALA~A 87 28.95 16.73 84.41 28.58 16.38 83.55 31.21 16.92 85.33 31.78 17.05 86.41 29.96 16.04 85.21 30.33 14.70 84.56 2 0 17.19-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU~A 88 31.62 17.50 84.21 31.06 17.30 83.41 32.60 19.55 85.12 33.47 19.87 85.92 32.79 18.37 84.18 33.02 18.88 82.76 2 0 20.92-999 ?-999 ?-999 ? O3 SO4 A 190 mALA~A 89 31.44 20.20 85.02 30.81 19.82 84.34 31.20 21.02 87.33 31.86 21.71 88.12 31.16 21.36 85.85 29.80 21.94 85.49 2 0 21.93-999 ?-999 ?-999 ? O3 SO4 A 190 mLEU~A 90 30.50 19.95 87.71 30.01 19.48 86.97 31.88 19.26 89.62 32.25 19.70 90.72 30.47 19.53 89.11 29.63 18.27 89.26 3 0 20.20-999 ?-999 ?-999 ? O3 SO4 A 190 mALA~A 91 32.66 18.55 88.81 32.23 18.27 87.95 34.87 19.45 89.42 35.64 19.50 90.39 34.02 18.21 89.16 34.65 17.38 88.06 2 0 21.72-999 ?-999 ?-999 ? O3 SO4 A 190 mGLN~A 92 34.74 20.45 88.55 34.08 20.28 87.81 35.24 22.36 90.02 36.17 22.83 90.68 35.51 21.68 88.69 35.19 22.65 87.54 2 0 25.12-999 ?-999 ?-999 ? O3 SO4 A 190 mTHR~A 93 33.98 22.41 90.41 33.33 21.99 89.78 34.12 22.27 92.89 34.80 22.83 93.75 33.61 23.05 91.68 32.11 23.17 91.82 2 0 25.27-999 ?-999 ?-999 ? O3 SO4 A 190 mVAL~A 94 33.79 20.99 92.95 33.25 20.64 92.19 35.74 20.20 94.23 36.27 20.43 95.32 34.23 20.18 94.09 33.72 18.72 93.98 3 0 24.22-999 ?-999 ?-999 ? O2 SO4 A 190 mGLN~A 95 36.44 20.00 93.11 35.87 19.85 92.30 38.47 21.33 93.55 39.57 21.37 94.11 37.89 19.99 93.08 38.38 19.67 91.67 2 0 26.47-999 ?-999 ?-999 ? O3 SO4 A 190 mALA~A 96 37.74 22.41 93.34 36.87 22.24 92.88 37.85 24.00 95.21 38.37 24.93 95.82 38.21 23.73 93.75 37.59 24.81 92.85 2 0 29.26-999 ?-999 ?-999 ? O3 SO4 A 190 mLYS~A 97 36.95 23.19 95.77 36.61 22.47 95.17 36.95 22.25 98.09 36.89 22.41 99.31 36.54 23.38 97.15 35.03 23.58 97.23 2 0 28.75-999 ?-999 ?-999 ? O2 SO4 A 190 mVAL~A 98 37.37 21.12 97.53 37.36 21.13 96.53 39.01 19.28 97.73 39.12 19.16 96.51 37.78 19.97 98.33 36.67 18.89 98.45 3 0 27.94-999 ?-999 ?-999 ? O2 SO4 A 190 mASP.A 99 39.90 18.82 98.59 39.67 18.99 99.55 40.98 16.63 98.30 40.17 16.14 99.08 41.12 18.14 98.16 42.29 18.60 99.00 2 0 29.57-999 ?-999 ?-999 ? O2 SO4 A 190 mASP.A 100 41.79 15.90 97.53 42.38 16.44 96.93 40.46 13.79 97.30 40.02 12.90 98.04 41.81 14.45 97.57 42.38 14.01 98.91 2 0 28.37-999 ?-999 ?-999 ? O3 SO4 A 190 mVAL^A 101 39.81 14.23 96.24 40.27 14.95 95.72 38.62 12.99 94.53 38.81 13.63 93.50 38.52 13.69 95.88 37.46 14.81 95.79 3 0 24.66-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU^A 102 38.50 11.66 94.55 38.39 11.27 95.46 37.10 10.79 92.85 36.27 10.19 93.52 38.55 10.89 93.32 39.09 9.48 93.58 2 0 22.85-999 ?-999 ?-999 ? O3 SO4 A 190 mILE^A 103 36.81 11.41 91.71 37.59 11.86 91.28 35.33 10.30 90.13 36.24 10.08 89.33 35.47 11.40 91.17 35.15 12.75 90.49 3 0 19.68-999 ?-999 ?-999 ? O3 SO4 A 190 mARG^A 104 34.19 9.60 90.15 33.55 9.87 90.88 32.66 8.82 88.40 31.63 9.19 88.96 33.93 8.53 89.19 33.79 7.16 89.88 2 0 16.94-999 ?-999 ?-999 ? O3 SO4 A 190 mPHE^A 105 32.76 8.66 87.09 33.67 8.38 86.78 31.23 7.51 85.69 32.03 6.79 85.10 31.64 8.88 86.19 32.06 9.76 85.02 3 0 14.68-999 ?-999 ?-999 ? O3 SO4 A 190 mILE^A 106 29.97 7.15 85.93 29.42 7.85 86.39 28.09 5.93 84.89 27.13 6.41 85.48 29.47 5.84 85.54 29.38 4.93 86.78 3 0 11.86-999 ?-999 ?-999 ? O3 SO4 A 190 mILE^A 107 28.02 5.44 83.65 28.89 5.08 83.31 26.27 4.01 82.78 26.82 3.20 82.04 26.79 5.45 82.88 27.04 5.97 81.45 3 0 9.86-999 ?-999 ?-999 ? O3 SO4 A 190 mLEU^A 108 25.23 3.70 83.54 24.88 4.45 84.11 23.84 2.20 82.22 23.00 3.04 81.90 24.66 2.37 83.50 23.79 2.13 84.74 3 0 7.72-999 ?-999 ?-999 ? O3 SO4 A 190 mTRP^A 109 24.12 1.12 81.49 24.85 0.55 81.88 23.05 -0.67 80.20 23.71 -1.50 80.83 23.43 0.81 80.24 24.33 1.12 79.04 3 0 9.11-999 ?-999 ?-999 ? O3 SO4 A 190 mTHR.A 110 21.99 -1.00 79.47 21.54 -0.23 79.02 21.25 -2.81 77.95 22.07 -3.43 77.28 21.57 -2.39 79.38 20.34 -2.67 80.25 2 0 10.38-999 ?-999 ?-999 ? O3 SO4 A 190 mASN~A 111 20.06 -2.45 77.49 19.51 -1.92 78.13 18.33 -2.09 75.81 17.48 -1.88 76.68 19.63 -2.81 76.15 19.43 -4.32 76.06 2 0 12.65-999 ?-999 ?-999 ? O3 SO4 A 190 mARG~A 112 18.19 -1.70 74.55 18.95 -1.94 73.95 15.73 -1.78 74.44 14.75 -1.22 74.93 16.99 -0.99 74.11 17.07 -0.74 72.61 2 0 13.53-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU~A 113 15.75 -3.09 74.17 16.60 -3.43 73.77 14.38 -4.16 75.96 13.25 -4.32 76.42 14.59 -3.92 74.47 14.69 -5.27 73.76 2 0 14.48-999 ?-999 ?-999 ? O4 SO4 A 190 mGLU~A 114 15.47 -4.18 76.72 16.33 -4.05 76.23 14.60 -3.24 78.80 13.65 -3.47 79.56 15.37 -4.38 78.16 16.77 -4.47 78.78 2 0 11.50-999 ?-999 ?-999 ? O4 SO4 A 190 mLEU~A 115 14.98 -2.01 78.48 15.76 -1.97 77.85 12.86 -0.83 78.60 12.02 -0.17 79.20 14.32 -0.84 79.04 15.03 0.44 78.56 3 0 9.14-999 ?-999 ?-999 ? O4 SO4 A 190 mLEU~A 116 12.58 -1.58 77.53 13.38 -2.04 77.14 10.31 -2.43 77.96 9.14 -2.08 78.10 11.23 -1.70 76.98 11.29 -2.47 75.65 3 0 12.20-999 ?-999 ?-999 ? O4 SO4 A 190 mARG~A 117 10.84 -3.44 78.64 11.80 -3.62 78.44 10.20 -3.69 81.03 9.25 -3.69 81.81 10.04 -4.20 79.59 10.41 -5.69 79.52 2 0 11.90-999 ?-999 ?-999 ? O4 SO4 A 190 mARG~A 118 11.41 -3.24 81.36 12.08 -3.30 80.62 10.71 -1.66 83.15 10.48 -1.50 84.36 11.71 -2.72 82.69 13.13 -2.13 82.73 2 0 8.25-999 ?-999 ?-999 ? O4 SO4 A 190 mASP~A 119 10.10 -0.93 82.22 10.35 -1.15 81.28 7.70 -0.30 82.40 6.78 0.42 82.79 9.15 0.11 82.61 9.42 1.40 81.84 2 0 8.74-999 ?-999 ?-999 ? O4 SO4 A 190 mALA.A 120 7.48 -1.45 81.77 8.31 -1.94 81.50 5.41 -2.23 82.85 4.29 -2.75 82.85 6.13 -1.93 81.53 6.16 -3.18 80.65 2 0 12.35-999 ?-999 ?-999 ? O4 SO4 A 190 mLEU.A 121 6.06 -1.92 83.97 6.97 -1.51 83.83 5.60 -0.94 86.20 5.77 -1.07 87.42 5.48 -2.15 85.29 6.15 -3.35 85.96 3 0 11.75-999 ?-999 ?-999 ? O4 SO4 A 190 mARG.A 122 5.52 0.25 85.61 5.38 0.21 84.62 4.26 1.93 86.92 4.11 2.18 88.12 5.62 1.50 86.37 6.21 2.61 85.49 2 0 10.42-999 ?-999 ?-999 ? O1 SO4 A 190 mLYS.A 123 3.26 2.00 86.04 3.51 1.77 85.10 0.98 2.27 85.26 0.48 3.27 84.75 1.92 2.39 86.45 1.92 3.84 86.96 2 0 13.80-999 ?-999 ?-999 ? O1 SO4 A 190 mLYS.A 124 0.76 1.04 84.82 1.24 0.32 85.33 -0.35 -0.71 83.51 0.60 -1.50 83.44 -0.12 0.79 83.69 0.50 1.37 82.42 2 0 16.41-999 ?-999 ?-999 ? O1 SO4 A 190 mGLY~A 129 7.02 4.77 78.31 6.98 5.39 79.10 8.16 4.23 76.18 9.35 4.12 76.48 7.08 3.87 77.18-999.99-999.99-999.99 1 0 12.78-999 ?-999 ?-999 ? O1 SO4 A 190 mGLU~A 130 7.76 4.66 74.99 6.76 4.69 74.89 9.71 6.06 74.46 10.88 6.04 74.06 8.69 5.05 73.94 7.94 5.67 72.76 2 0 14.51-999 ?-999 ?-999 ? O1 SO4 A 190 mARG~A 131 9.25 6.93 75.36 8.28 6.80 75.57 11.32 7.43 76.64 12.31 8.15 76.80 10.06 7.98 75.97 9.21 8.75 76.99 2 0 12.50-999 ?-999 ?-999 ? O1 SO4 A 190 mCYH~A 132 11.30 6.16 77.03 10.44 5.68 76.85 13.64 5.50 76.70 14.76 5.18 77.10 12.46 5.56 77.67 12.14 4.15 78.17 2 0 9.61-999 ?-999 ?-999 ? O1 SO4 A 190 mLEU~A 133 13.39 5.82 75.44 12.44 6.07 75.26 15.00 7.21 74.18 16.11 7.35 73.67 14.43 5.82 74.42 13.88 5.26 73.10 3 0 12.41-999 ?-999 ?-999 ? O1 SO4 A 190 mGLU~A 134 14.24 8.23 74.56 13.37 7.97 74.97 16.01 9.86 75.06 16.91 10.45 74.47 14.68 9.61 74.36 13.61 10.57 74.89 2 0 13.33-999 ?-999 ?-999 ? O1 SO4 A 190 mLEU~A 135 16.13 9.41 76.30 15.32 8.96 76.66 18.46 8.67 76.50 19.64 8.98 76.59 17.36 9.58 77.04 17.14 9.30 78.54 3 0 11.00-999 ?-999 ?-999 ? O1 SO4 A 190 mVAL~A 136 18.07 7.53 75.93 17.07 7.39 75.91 19.85 7.22 74.25 21.08 7.22 74.30 19.03 6.60 75.37 18.34 5.33 74.82 3 0 11.66-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU~A 137 19.17 7.73 73.23 18.18 7.65 73.31 20.60 9.63 72.49 21.49 10.07 71.76 19.85 8.36 72.10 18.84 8.67 71.00 2 0 15.34-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU~A 138 20.25 10.22 73.63 19.50 9.79 74.13 22.38 11.09 74.50 23.33 11.76 74.09 20.95 11.43 74.07 20.20 12.10 75.23 2 0 14.96-999 ?-999 ?-999 ? O3 SO4 A 190 mPHE~A 139 22.52 10.06 75.32 21.66 9.61 75.58 24.73 9.21 74.62 25.92 9.51 74.62 23.83 9.62 75.78 23.68 8.45 76.76 3 0 13.66-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU~A 140 24.14 8.54 73.64 23.17 8.37 73.78 25.41 9.27 71.65 26.61 9.35 71.38 24.89 8.09 72.47 24.02 7.20 71.59 2 0 16.38-999 ?-999 ?-999 ? O3 SO4 A 190 mSER~A 141 24.51 10.16 71.26 23.58 9.97 71.56 25.88 12.23 71.14 26.61 12.97 70.47 24.88 11.32 70.45 23.63 12.13 70.09 2 0 19.15-999 ?-999 ?-999 ? O3 SO4 A 190 mLYS~A 142 25.92 12.19 72.46 25.28 11.55 72.89 28.31 12.60 73.00 29.22 13.24 73.53 26.86 13.03 73.20 26.51 13.03 74.69 2 0 18.58-999 ?-999 ?-999 ? O3 SO4 A 190 mGLY.A 143 28.52 11.54 72.24 27.70 11.11 71.87 30.69 10.90 73.26 31.79 11.46 73.37 29.87 11.06 72.00-999.99-999.99-999.99 1 0 20.27-999 ?-999 ?-999 ? O3 SO4 A 190 mILE.A 144 30.17 10.14 74.21 29.28 9.75 73.98 31.84 8.76 75.37 31.61 7.79 74.64 30.84 9.91 75.49 29.81 9.58 76.58 3 0 18.17-999 ?-999 ?-999 ? O3 SO4 A 190 mASP.A 145 32.96 8.86 76.07 33.04 9.70 76.61 33.33 6.48 76.45 32.42 6.46 77.27 33.98 7.81 76.04 35.11 8.15 77.01 2 0 19.72-999 ?-999 ?-999 ? O3 SO4 A 190 mGLU.A 146 33.82 5.38 75.89 34.59 5.54 75.26 33.69 3.46 77.53 33.13 2.44 77.94 33.27 4.06 76.18 33.63 3.09 75.06 2 0 18.68-999 ?-999 ?-999 ? O3 SO4 A 190 mARG.A 147 34.65 4.08 78.20 35.00 4.90 77.75 34.20 3.91 80.65 34.29 3.32 81.73 35.14 3.58 79.49 36.53 4.17 79.80 2 0 18.76-999 ?-999 ?-999 ? O3 SO4 A 190 mTYR.A 148 33.32 4.88 80.43 33.36 5.28 79.51 31.10 4.49 81.43 30.36 4.48 82.41 32.39 5.31 81.46 32.06 6.80 81.29 3 0 15.54-999 ?-999 ?-999 ? O3 SO4 A 190 mPHE^A 149 30.85 3.82 80.32 31.52 3.92 79.59 29.86 1.69 80.93 30.95 1.12 80.92 29.65 3.01 80.22 29.28 2.75 78.75 3 0 13.51-999 ?-999 ?-999 ? O3 SO4 A 190 mTYR^A 150 28.80 1.21 81.58 27.99 1.80 81.52 27.55 -0.81 81.92 26.50 -0.63 82.54 28.81 -0.05 82.30 28.82 0.19 83.81 3 0 12.50-999 ?-999 ?-999 ? O3 SO4 A 190 mASN^A 151 27.66 -1.65 80.89 28.58 -1.69 80.49 26.22 -3.61 81.32 27.04 -4.51 81.50 26.52 -2.43 80.40 26.81 -2.94 78.99 2 0 12.49-999 ?-999 ?-999 ? O3 SO4 A 190 mTHR.A 152 25.02 -3.61 81.90 24.44 -2.83 81.68 23.48 -5.49 82.24 22.69 -6.06 83.00 24.65 -4.69 82.80 24.27 -4.16 84.19 2 0 11.70-999 ?-999 ?-999 ? O3 SO4 A 190 mSER.A 153 23.38 -5.55 80.92 24.09 -5.05 80.42 22.53 -7.80 80.39 21.59 -8.59 80.31 22.30 -6.29 80.28 22.16 -5.88 78.80 2 0 12.87-999 ?-999 ?-999 ? O4 SO4 A 190 mHIS.A 154 23.79 -8.19 80.57 24.46 -7.46 80.61 24.32 -10.03 82.15 24.56 -11.21 82.43 24.11 -9.61 80.70 25.35 -9.96 79.88 3 0 15.96-999 ?-999 ?-999 ? O4 SO4 A 190 mLEU.A 155 24.25 -9.09 83.09 24.08 -8.17 82.75 23.10 -9.81 85.16 22.03 -9.61 84.60 24.43 -9.44 84.50 25.08 -8.28 85.27 3 0 14.82-999 ?-999 ?-999 ? O4 SO4 A 190 mGLN~A 156 23.20 -10.38 86.35 24.15 -10.49 86.67 21.90 -9.90 88.34 22.90 -9.50 88.94 22.05 -10.81 87.13 22.23 -12.26 87.58 2 0 14.55-999 ?-999 ?-999 ? O4 SO4 A 190 mPRO~A 157 20.66 -9.56 88.72 19.93 -9.94 88.14 20.91 -9.34 91.17 21.17 -8.66 92.17 20.41 -8.69 89.88 18.90 -8.51 89.86 3 0 12.22-999 ?-999 ?-999 ? O4 SO4 A 190 mTHR~A 158 21.04 -10.66 91.14 20.80 -11.07 90.26 23.02 -11.23 92.45 23.63 -11.81 93.34 21.51 -11.41 92.28 21.17 -12.90 92.10 2 0 15.68-999 ?-999 ?-999 ? O4 SO4 A 190 mASN~A 159 23.62 -10.40 91.59 23.00 -10.00 90.92 25.26 -8.64 91.90 26.36 -8.10 91.71 25.05 -10.12 91.64 25.71 -10.52 90.32 2 0 16.03-999 ?-999 ?-999 ? O4 SO4 A 190 mLEU~A 160 24.20 -7.98 92.36 23.38 -8.55 92.47 25.43 -6.13 93.50 26.06 -5.11 93.21 24.23 -6.55 92.66 22.93 -6.14 93.36 3 0 13.25-999 ?-999 ?-999 ? O4 SO4 A 190 mASN~A 161 25.77 -6.90 94.54 25.19 -7.70 94.68 28.26 -6.62 94.63 29.19 -5.89 94.97 26.92 -6.55 95.37 26.98 -7.43 96.63 2 0 16.21-999 ?-999 ?-999 ? O4 SO4 A 190 mASP~A 162 28.36 -7.48 93.63 27.55 -8.03 93.45 29.73 -6.35 91.97 30.81 -5.76 91.86 29.60 -7.57 92.87 29.63 -8.84 92.01 2 0 17.63-999 ?-999 ?-999 ? O3 SO4 A 190 mILE~A 163 28.63 -5.98 91.33 27.84 -6.57 91.51 29.04 -3.55 91.18 29.92 -2.84 90.71 28.58 -4.82 90.45 27.15 -4.58 89.92 3 0 14.41-999 ?-999 ?-999 ? O3 SO4 A 190 mVAL~A 164 28.43 -3.29 92.34 27.73 -3.95 92.61 30.21 -2.22 93.65 30.86 -1.22 93.95 28.79 -2.10 93.11 27.81 -1.89 94.28 3 0 14.11-999 ?-999 ?-999 ? O3 SO4 A 190 mLYS~A 165 30.69 -3.45 93.78 30.05 -4.17 93.50 33.02 -3.34 93.16 34.11 -2.84 93.42 32.04 -3.71 94.27 32.19 -5.19 94.62 2 0 17.87-999 ?-999 ?-999 ? O3 SO4 A 190 mASN~A 166 32.62 -3.60 91.93 31.70 -4.00 91.85 33.61 -1.82 90.53 34.71 -1.28 90.56 33.46 -3.31 90.79 32.93 -3.99 89.54 2 0 17.75-999 ?-999 ?-999 ? O3 SO4 A 190 mLEU~A 167 32.48 -1.16 90.27 31.66 -1.72 90.28 33.01 1.10 91.15 33.25 2.30 91.00 32.49 0.27 89.98 31.08 0.73 89.58 3 0 15.50-999 ?-999 ?-999 ? O3 SO4 A 190 mLYS~A 168 33.22 0.46 92.29 33.00 -0.51 92.28 35.25 1.29 93.39 35.83 2.25 93.89 33.74 1.18 93.45 33.34 0.47 94.75 2 0 17.54-999 ?-999 ?-999 ? O3 SO4 A 190 mTHR~A 169 35.89 0.30 92.77 35.29 -0.40 92.38 37.87 0.29 91.26 39.02 0.67 91.02 37.34 0.28 92.68 37.89 -0.95 93.41 2 0 20.77-999 ?-999 ?-999 ? O3 SO4 A 190 mASN~A 170 37.04 -0.14 90.31 36.14 -0.42 90.63 37.97 1.21 88.51 37.26 2.20 88.65 37.47 -0.18 88.92 36.31 -0.60 88.01 2 0 20.22-999 ?-999 ?-999 ? O3 SO4 A 190 mPRO~A 171 39.21 1.29 88.01 39.68 0.41 87.94 39.28 3.15 86.29 39.46 4.34 86.03 39.80 2.57 87.59 41.29 2.24 87.53 3 0 22.06-999 ?-999 ?-999 ? O3 SO4 A 190 mARG~A 172 38.63 2.33 85.47 38.54 1.40 85.81 37.13 3.97 84.36 37.02 4.82 83.48 38.11 2.80 84.19 37.42 1.65 83.44 2 0 20.48-999 ?-999 ?-999 ? O3 SO4 A 190 mPHE~A 173 36.43 4.00 85.49 36.62 3.26 86.13 36.09 6.25 86.47 35.44 7.27 86.68 35.46 5.07 85.74 34.28 4.55 86.56 3 0 17.71-999 ?-999 ?-999 ? O3 SO4 A 190 mILE~A 174 37.36 6.10 86.84 37.77 5.23 86.57 38.03 8.51 86.93 38.72 9.44 87.37 38.07 7.14 87.59 39.54 6.73 87.83 3 0 20.53-999 ?-999 ?-999 ? O3 SO4 A 190 mPHE.A 175 37.22 8.65 85.88 36.74 7.81 85.63 38.41 10.39 84.63 38.91 11.46 85.03 37.07 9.91 85.17 36.48 10.98 86.09 3 0 20.21-999 ?-999 ?-999 ? O3 SO4 A 190 mCYH.A 176 38.99 9.60 83.73 38.45 8.77 83.53 40.34 11.36 82.67 41.07 12.16 83.25 40.27 9.90 83.11 40.49 8.97 81.91 2 0 23.50-999 ?-999 ?-999 ? O3 SO4 A 190