HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-AUG-08 3EC6 COMPND GENERAL STRESS PROTEIN 26; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; SOURCE 3 ORGANISM_TAXID: 1392; SOURCE 4 STRAIN: STERNE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21DE3; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR Y.KIM,X.XU,H.CUI,A.SAVCHENKO,A.EDWARDS,W.F.ANDERSON,A.JOACHIMIAK, AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES (CSGID) HET MSE A 1 8 HET MSE A 32 8 HET MSE A 33 8 HET FAD A 139 53 HET SO4 A 140 5 SITE 1 AC1 24 THR A 16 ARG A 23 HIS A 28 PHE A 31 SITE 1 AC2 4 SER A 99 ARG A 102 ASN A 118 HOH A 159 mMETA 1 0.83 29.47 45.69 1.63 29.20 46.23 -0.20 29.68 43.38 0.90 29.81 42.86 -0.37 29.87 44.89 -0.74 31.31 45.21 2 0 16.89-999 ?-999 ?-999 ? N6A FAD A 139 mHIS~A 2 -1.31 29.40 42.66 -2.18 29.67 43.07 -1.73 29.53 40.18 -1.81 28.97 39.12 -1.21 28.75 41.37 -1.88 27.39 41.41 3 0 16.35-999 ?-999 ?-999 ? N6A FAD A 139 mLEU~A 3 -2.04 30.80 40.38 -1.84 31.13 41.30 -1.75 31.73 38.08 -2.22 31.52 36.97 -2.62 31.62 39.30 -3.02 33.01 39.80 3 0 13.22-999 ?-999 ?-999 ? N6A FAD A 139 mLYS~A 4 -0.46 32.10 38.23 -0.18 32.31 39.17 0.48 30.82 36.38 0.50 30.75 35.18 0.41 32.15 37.06 1.84 32.61 37.36 2 0 15.46-999 ?-999 ?-999 ? N6A FAD A 139 mGLU~A 5 0.52 29.74 37.16 0.54 29.91 38.15 -0.77 28.09 35.84 -0.74 27.54 34.74 0.55 28.43 36.54 0.89 27.36 37.58 2 0 17.98-999 ?-999 ?-999 ? N6A FAD A 139 mLYS~A 6 -1.89 28.40 36.48 -1.73 28.79 37.39 -3.32 28.93 34.56 -3.82 28.39 33.57 -3.23 28.19 35.88 -4.36 28.69 36.81 2 0 15.62-999 ?-999 ?-999 ? N7A FAD A 139 mILE~A 7 -2.82 30.18 34.53 -2.46 30.50 35.40 -1.91 30.42 32.22 -2.29 30.29 31.07 -2.83 30.98 33.28 -2.53 32.51 33.58 3 0 14.42-999 ?-999 ?-999 ? N7A FAD A 139 mTHR~A 8 -0.69 30.05 32.60 -0.50 30.20 33.57 -0.24 28.16 31.01 -0.03 27.96 29.79 0.26 29.48 31.67 1.61 29.24 32.35 2 0 18.09-999 ?-999 ?-999 ? N7A FAD A 139 mTHR~A 9 -0.93 27.37 31.84 -0.94 27.74 32.77 -2.55 26.40 30.28 -2.51 25.72 29.23 -1.60 26.10 31.46 -2.35 25.50 32.67 2 0 17.11-999 ?-999 ?-999 ? C8M FAD A 139 mILE~A 10 -3.35 27.46 30.44 -3.25 27.95 31.31 -3.55 28.30 28.18 -3.82 27.85 27.06 -4.29 27.85 29.40 -5.33 28.91 29.88 3 0 13.99-999 ?-999 ?-999 ? C8M FAD A 139 mILE~A 11 -2.61 29.23 28.36 -2.49 29.55 29.30 -1.00 28.55 26.59 -0.76 28.62 25.41 -1.81 29.72 27.27 -0.94 30.95 27.72 3 0 16.43-999 ?-999 ?-999 ? C8M FAD A 139 mGLN~A 12 -0.64 27.49 27.33 -0.99 27.52 28.26 -0.69 25.31 26.10 -0.14 24.35 25.52 0.18 26.39 26.76 1.11 25.77 27.83 2 0 15.87-999 ?-999 ?-999 ? O4 SO4 A 140 mGLY~A 13 -2.02 25.47 26.22 -2.30 26.29 26.71 -3.37 24.78 24.22 -2.54 25.26 23.39 -2.96 24.48 25.66-999.99-999.99-999.99 1 0 14.00-999 ?-999 ?-999 ? O4 SO4 A 140 mGLN.A 14 -4.62 24.51 23.87 -5.21 24.14 24.59 -4.85 26.24 22.07 -4.98 27.16 22.85 -5.02 24.78 22.48 -6.41 24.22 22.08 2 0 11.05-999 ?-999 ?-999 ? O4 SO4 A 140 mARG.A 15 -4.55 26.48 20.80 -4.62 25.71 20.17 -5.27 28.72 19.85 -5.05 29.91 19.73 -4.16 27.83 20.45 -2.91 27.81 19.57 2 0 10.24-999 ?-999 ?-999 ? O4 SO4 A 140 mTHR^A 16 -6.44 28.18 19.50 -6.53 27.20 19.67 -8.23 29.83 19.93 -8.76 29.24 20.86 -7.47 29.06 18.88 -8.47 28.33 17.94 2 0 -10.55-999 ?-999 ?-999 ? O4 SO4 A 140s mGLY^A 17 -8.26 31.15 19.79 -7.73 31.48 19.01 -9.72 33.08 19.87 -9.80 32.98 18.63 -9.00 32.02 20.69-999.99-999.99-999.99 1 0 12.69-999 ?-999 ?-999 ? C8M FAD A 139 mVAL^A 18 -10.17 34.13 20.55 -9.99 34.10 21.53 -10.11 36.52 20.15 -9.81 36.81 21.31 -10.86 35.24 19.89 -12.28 35.39 20.47 3 0 12.96-999 ?-999 ?-999 ? C8M FAD A 139 mLEU^A 19 -9.78 37.26 19.09 -10.00 36.84 18.21 -10.20 39.63 18.90 -10.73 39.64 17.76 -9.16 38.58 19.23 -8.01 38.67 18.20 3 0 13.81-999 ?-999 ?-999 ? O2B FAD A 139 mSER^A 20 -10.49 40.49 19.86 -9.99 40.34 20.72 -10.76 42.91 19.59 -9.82 43.19 20.35 -11.48 41.57 19.62 -12.47 41.59 20.77 2 0 12.47-999 ?-999 ?-999 ? O2B FAD A 139 mTHR^A 21 -11.21 43.77 18.68 -11.97 43.39 18.15 -11.86 46.05 18.31 -13.04 45.63 18.32 -10.68 45.11 18.47 -9.87 45.16 17.14 2 0 14.21-999 ?-999 ?-999 ? O2B FAD A 139 mVAL^A 22 -11.56 47.36 18.27 -10.60 47.58 18.47 -12.32 48.87 16.52 -11.17 49.17 16.17 -12.56 48.38 17.94 -12.47 49.58 18.90 3 0 15.54-999 ?-999 ?-999 ? O2B FAD A 139 mARG^A 23 -13.38 48.92 15.72 -14.24 48.78 16.22 -14.36 50.22 14.01 -15.57 49.94 14.01 -13.33 49.16 14.25 -13.68 47.89 13.45 2 0 -19.17-999 ?-999 ?-999 ? O2B FAD A 139s mASN.A 24 -13.90 51.44 13.84 -12.91 51.53 13.90 -15.89 52.69 14.66 -17.09 52.81 14.38 -14.83 52.54 13.57 -15.51 52.29 12.22 2 0 21.11-999 ?-999 ?-999 ? O1P FAD A 139 mASP.A 25 -15.44 52.61 15.92 -14.47 52.40 16.01 -17.37 51.66 17.22 -18.44 51.82 17.80 -16.33 52.82 17.06 -17.00 54.17 16.87 2 0 18.15-999 ?-999 ?-999 ? O1P FAD A 139 mLYS^A 26 -17.04 50.50 16.67 -16.18 50.53 16.15 -16.93 48.13 17.15 -15.76 48.15 16.76 -17.87 49.30 16.83 -18.60 48.99 15.53 2 0 16.29-999 ?-999 ?-999 ? O1P FAD A 139 mPRO^A 27 -17.43 47.14 17.90 -18.38 47.24 18.20 -16.47 45.03 17.03 -17.39 44.88 16.22 -16.57 46.00 18.22 -17.30 45.32 19.39 3 0 13.94-999 ?-999 ?-999 ? O1P FAD A 139 mHIS^A 28 -15.31 44.39 16.94 -14.63 44.68 17.60 -14.31 42.23 16.58 -13.30 42.48 17.24 -15.10 43.34 15.94 -14.31 43.85 14.76 3 0 -15.95-999 ?-999 ?-999 ? O1P FAD A 139s mSER^A 29 -14.75 40.99 16.38 -15.61 40.93 15.87 -13.65 38.92 15.72 -14.34 38.88 14.70 -14.00 39.85 16.88 -14.78 39.09 17.96 2 0 14.75-999 ?-999 ?-999 ? O2' FAD A 139 mALA^A 30 -12.56 38.17 15.89 -12.05 38.36 16.74 -11.51 36.00 15.66 -10.79 36.20 16.65 -12.15 37.16 14.91 -11.16 37.76 13.90 2 0 16.61-999 ?-999 ?-999 ? O2' FAD A 139 mPHE^A 31 -11.73 34.79 15.17 -12.47 34.74 14.50 -9.51 33.81 15.13 -9.29 34.15 13.97 -10.94 33.64 15.64 -11.56 32.31 15.14 3 0 -14.01-999 ?-999 ?-999 ? O2 SO4 A 140s mMETA 32 -8.55 33.49 15.98 -8.89 33.18 16.86 -6.36 32.53 16.45 -6.80 32.16 17.57 -7.11 33.61 15.64 -6.50 35.00 15.95 2 0 12.45-999 ?-999 ?-999 ? O4 SO4 A 140 mMETA 33 -5.28 31.99 15.87 -5.17 32.22 14.91 -3.42 32.01 17.46 -2.84 32.97 16.97 -4.36 31.14 16.62 -3.53 30.31 15.65 2 0 10.05-999 ?-999 ?-999 ? O4 SO4 A 140 mPHE^A 34 -3.23 31.63 18.71 -3.71 30.80 18.99 -1.07 31.72 19.95 -1.09 30.56 20.44 -2.36 32.42 19.59 -3.12 32.79 20.90 3 0 12.74-999 ?-999 ?-999 ? O4 SO4 A 140 mPHE^A 35 0.04 32.45 19.81 -0.11 33.31 19.32 1.76 32.90 21.49 1.03 33.81 21.85 1.35 32.01 20.34 2.40 32.14 19.21 3 0 13.70-999 ?-999 ?-999 ? O4 SO4 A 140 mHIS^A 36 2.90 32.63 22.13 3.45 31.87 21.78 4.70 33.40 23.62 5.41 32.42 23.20 3.22 33.47 23.28 2.39 33.03 24.50 3 0 17.25-999 ?-999 ?-999 ? O4 SO4 A 140 mGLU^A 37 5.16 34.44 24.30 4.55 35.23 24.27 6.13 34.91 26.40 5.78 36.06 26.61 6.43 34.44 25.01 7.39 35.34 24.32 2 0 20.38-999 ?-999 ?-999 ? O4 SO4 A 140 mASP^A 38 6.24 33.98 27.34 6.70 33.14 27.05 4.26 34.67 28.59 3.44 33.95 28.01 5.74 34.22 28.69 6.62 35.22 29.42 2 0 21.20-999 ?-999 ?-999 ? O2B FAD A 139 mPHE^A 39 3.92 35.82 29.17 4.66 36.34 29.59 2.14 37.12 27.99 0.99 37.52 27.84 2.49 36.20 29.15 2.07 36.86 30.48 3 0 17.45-999 ?-999 ?-999 ? O2B FAD A 139 mVAL^A 40 3.12 37.39 27.13 4.00 36.99 27.38 2.37 37.34 24.82 2.97 36.31 24.49 2.89 38.21 25.94 4.20 38.94 25.50 3 0 18.11-999 ?-999 ?-999 ? O2B FAD A 139 mLEU^A 41 1.23 37.72 24.23 0.87 38.61 24.53 0.95 37.41 21.84 1.21 38.60 21.67 0.60 36.85 23.22 -0.96 36.81 23.35 3 0 17.51-999 ?-999 ?-999 ? O2B FAD A 139 mTYR^A 42 0.98 36.52 20.85 0.79 35.58 21.14 0.31 36.22 18.52 0.00 35.05 18.75 1.27 36.95 19.46 2.69 36.54 19.04 3 0 17.10-999 ?-999 ?-999 ? O4 SO4 A 140 mVAL^A 43 -0.13 36.90 17.48 0.15 37.86 17.48 -0.30 36.57 15.10 0.13 37.70 14.86 -0.98 36.27 16.45 -2.38 36.88 16.45 3 0 14.84-999 ?-999 ?-999 ? O4 SO4 A 140 mALA^A 44 -0.21 35.55 14.26 -0.56 34.69 14.62 -0.78 36.06 11.98 -1.85 35.40 11.99 0.34 35.70 12.91 1.01 34.37 12.51 2 0 -13.73-999 ?-999 ?-999 ? O1 SO4 A 140s mTHR^A 45 -0.57 37.08 11.15 0.32 37.53 11.22 -1.01 38.17 8.99 0.22 38.39 8.94 -1.62 37.49 10.22 -2.75 38.31 10.91 2 0 -14.64-999 ?-999 ?-999 ? O1 SO4 A 140s mASP^A 46 -1.89 38.54 8.07 -2.83 38.29 8.27 -1.45 40.75 7.20 -2.37 41.28 7.90 -1.46 39.26 6.86 -2.50 38.98 5.77 2 0 16.60-999 ?-999 ?-999 ? O1 SO4 A 140 mARG^A 47 -0.42 41.44 6.71 0.20 40.93 6.12 -1.39 43.79 6.53 -1.59 44.87 7.08 -0.28 42.87 7.07 1.08 43.42 6.70 2 0 20.28-999 ?-999 ?-999 ? O1 SO4 A 140 mGLN^A 48 -2.14 43.32 5.54 -1.87 42.42 5.19 -4.60 43.81 5.77 -5.65 44.36 5.37 -3.27 44.09 5.05 -3.43 43.91 3.54 2 0 21.55-999 ?-999 ?-999 ? O1 SO4 A 140 mSER^A 49 -4.55 42.96 6.81 -3.63 42.57 6.93 -6.40 43.84 8.23 -5.75 44.80 8.63 -5.69 42.60 7.69 -5.21 41.74 8.90 2 0 -19.80-999 ?-999 ?-999 ? O1 SO4 A 140s mLYS^A 50 -7.74 43.82 8.22 -8.16 43.05 7.74 -8.17 44.93 10.36 -8.23 45.98 10.94 -8.48 44.88 8.87 -9.99 44.78 8.60 2 0 -22.44-999 ?-999 ?-999 ? O1 SO4 A 140s mLYS^A 51 -7.81 43.80 10.97 -7.82 42.98 10.39 -6.21 44.70 12.58 -6.08 45.38 13.57 -7.44 43.83 12.39 -7.13 42.43 12.93 2 0 -20.62-999 ?-999 ?-999 ? O2B FAD A 139s mILE^A 52 -5.32 44.69 11.60 -5.50 44.06 10.84 -4.59 47.03 11.56 -4.10 47.85 12.31 -4.17 45.57 11.67 -3.10 45.21 10.60 3 0 22.69-999 ?-999 ?-999 ? O1 SO4 A 140 mTHR^A 53 -5.50 47.37 10.63 -5.78 46.64 10.00 -6.75 49.15 11.84 -6.63 50.30 12.26 -6.02 48.72 10.56 -6.98 48.85 9.35 2 0 23.79-999 ?-999 ?-999 ? O2B FAD A 139 mASP^A 54 -7.49 48.20 12.43 -7.51 47.32 11.95 -7.19 48.91 14.71 -7.35 49.98 15.33 -8.22 48.46 13.70 -8.91 47.23 14.27 2 0 20.22-999 ?-999 ?-999 ? O2B FAD A 139 mILE^A 55 -6.15 48.07 14.86 -6.14 47.32 14.20 -4.44 49.60 15.63 -4.20 50.36 16.53 -5.11 48.27 15.91 -4.15 47.04 16.07 3 0 19.38-999 ?-999 ?-999 ? O2B FAD A 139 mGLU^A 56 -4.14 49.87 14.36 -4.29 49.10 13.73 -4.47 52.36 14.46 -3.94 53.44 14.76 -3.64 51.19 13.95 -3.51 51.32 12.41 2 0 22.76-999 ?-999 ?-999 ? O2B FAD A 139 mASN^A 57 -5.78 52.16 14.56 -6.08 51.25 14.29 -7.01 53.28 16.57 -7.27 54.32 17.18 -6.68 53.24 15.02 -7.95 53.21 14.14 2 0 21.70-999 ?-999 ?-999 ? O2B FAD A 139 mASN^A 58 -6.88 52.14 17.21 -6.62 51.36 16.64 -6.37 50.83 19.05 -6.69 49.73 18.64 -7.12 52.06 18.63 -8.65 51.89 18.92 2 0 18.17-999 ?-999 ?-999 ? O2B FAD A 139 mPRO^A 59 -5.34 50.99 19.92 -5.21 51.90 20.32 -5.06 48.84 21.26 -4.43 47.80 21.51 -4.50 49.83 20.20 -3.21 50.46 20.77 3 0 17.08-999 ?-999 ?-999 ? O2B FAD A 139 mASN^A 60 -6.20 49.18 21.87 -6.61 50.02 21.52 -7.42 47.12 22.37 -8.24 47.24 21.47 -6.75 48.34 22.95 -7.80 49.12 23.73 2 0 13.25-999 ?-999 ?-999 ? O2B FAD A 139 mVAL^A 61 -7.01 45.96 22.88 -6.32 46.04 23.59 -7.99 43.82 23.52 -7.64 44.04 24.67 -7.59 44.69 22.37 -6.57 43.90 21.49 3 0 11.79-999 ?-999 ?-999 ? O2B FAD A 139 mHIS^A 62 -8.81 42.83 23.22 -9.04 42.78 22.24 -9.18 40.51 23.65 -9.41 40.30 22.45 -9.33 41.91 24.24 -10.79 42.26 24.49 3 0 8.88-999 ?-999 ?-999 ? O2B FAD A 139 mVAL^A 63 -8.75 39.56 24.46 -8.56 39.89 25.38 -9.36 37.24 24.95 -9.32 37.39 26.14 -8.57 38.15 24.04 -7.07 37.77 24.09 3 0 10.05-999 ?-999 ?-999 ? O2B FAD A 139 mLEU^A 64 -10.07 36.28 24.35 -10.16 36.43 23.36 -9.91 33.92 24.56 -9.76 33.70 23.35 -10.68 35.14 25.04 -12.18 34.94 24.73 3 0 9.54-999 ?-999 ?-999 ? O3B FAD A 139 mLEU^A 65 -9.39 33.13 25.50 -9.61 33.38 26.44 -8.67 30.82 26.08 -8.65 31.04 27.28 -8.55 31.97 25.09 -7.06 32.39 25.00 3 0 10.63-999 ?-999 ?-999 ? C8M FAD A 139 mGLY^A 66 -8.80 29.60 25.55 -8.98 29.60 24.57 -9.85 27.44 26.32 -9.75 26.27 26.73 -8.69 28.40 26.40-999.99-999.99-999.99 1 0 9.98-999 ?-999 ?-999 ? C8M FAD A 139 mARG^A 67 -10.99 27.93 25.84 -10.95 28.88 25.52 -12.28 26.29 24.52 -11.77 26.72 23.48 -12.17 27.08 25.83 -13.43 27.93 26.15 2 0 -7.47-999 ?-999 ?-999 ? C8M FAD A 139s mLYS^A 71 -17.79 21.58 26.45 -17.32 21.46 25.57 -18.47 23.20 28.22 -17.48 23.91 28.06 -18.47 21.74 27.74 -17.85 20.84 28.80 2 0 7.15-999 ?-999 ?-999 ? C7M FAD A 139 mLEU^A 72 -19.58 23.63 28.82 -20.28 22.92 28.93 -18.78 25.39 30.42 -18.46 26.57 30.60 -19.74 25.02 29.28 -21.20 25.33 29.68 3 0 -4.26-999 ?-999 ?-999 ? C7M FAD A 139s mASP^A 73 -18.32 24.39 31.17 -18.56 23.47 30.86 -15.99 24.39 32.25 -15.33 24.01 33.22 -17.51 24.68 32.37 -18.15 24.05 33.61 2 0 6.19-999 ?-999 ?-999 ? C8M FAD A 139 mGLU^A 74 -15.44 24.63 31.07 -16.10 24.84 30.35 -13.40 25.89 31.35 -14.04 26.93 31.29 -14.01 24.59 30.84 -13.75 24.53 29.33 2 0 6.98-999 ?-999 ?-999 ? C8M FAD A 139 mASP^A 75 -12.17 25.84 31.84 -11.76 24.93 31.86 -10.90 27.83 31.13 -10.50 27.24 30.13 -11.51 27.07 32.29 -10.47 26.77 33.37 2 0 7.83-999 ?-999 ?-999 ? C8M FAD A 139 mTYR^A 76 -10.83 29.15 31.27 -11.19 29.51 32.13 -9.78 31.29 30.78 -10.00 31.60 31.97 -10.25 29.98 30.23 -11.24 30.21 29.09 3 0 -7.92-999 ?-999 ?-999 ? C8M FAD A 139s mILE^A 77 -9.17 32.09 29.91 -9.09 31.72 28.98 -9.24 34.53 29.48 -9.66 34.32 28.32 -8.68 33.41 30.35 -7.13 33.52 30.36 3 0 9.63-999 ?-999 ?-999 ? O3B FAD A 139 mGLU^A 78 -9.26 35.72 30.04 -9.03 35.72 31.02 -8.38 37.82 29.45 -7.84 37.94 30.56 -9.57 36.92 29.27 -10.71 37.71 29.93 2 0 -6.86-999 ?-999 ?-999 ? O2B FAD A 139s mVAL^A 79 -7.93 38.44 28.37 -8.48 38.25 27.55 -7.13 40.66 27.89 -7.75 40.74 26.84 -6.74 39.30 28.43 -5.60 38.72 27.58 3 0 8.25-999 ?-999 ?-999 ? O2B FAD A 139 mGLU^A 80 -6.80 41.72 28.64 -6.47 41.46 29.54 -5.51 43.69 28.04 -4.68 43.53 28.93 -6.91 43.12 28.17 -7.64 44.00 29.18 2 0 8.04-999 ?-999 ?-999 ? O2B FAD A 139 mGLY^A 81 -5.23 44.33 26.92 -5.95 44.33 26.23 -3.85 45.76 25.49 -4.84 45.85 24.78 -3.91 44.97 26.78-999.99-999.99-999.99 1 0 11.69-999 ?-999 ?-999 ? O2B FAD A 139 mLEU^A 82 -2.69 46.35 25.23 -2.03 46.25 25.97 -1.68 46.21 23.00 -0.83 45.39 23.35 -2.41 47.08 23.98 -1.58 48.32 24.25 3 0 14.96-999 ?-999 ?-999 ? O2B FAD A 139 mALA^A 83 -2.02 46.39 21.74 -2.75 47.07 21.59 -0.49 46.59 19.84 -0.68 47.82 19.76 -1.40 45.68 20.67 -2.51 45.10 19.78 2 0 17.25-999 ?-999 ?-999 ? O2B FAD A 139 mSER^A 84 0.53 45.95 19.29 0.65 45.01 19.61 1.77 45.55 17.24 1.48 44.37 17.38 1.40 46.60 18.30 2.62 47.19 19.00 2 0 21.03-999 ?-999 ?-999 ? O2B FAD A 139 mILE^A 85 2.44 46.00 16.18 2.63 46.98 16.19 4.31 44.74 15.28 5.14 45.63 15.56 2.84 45.06 15.11 2.57 45.70 13.75 3 0 23.66-999 ?-999 ?-999 ? O1 SO4 A 140 mGLU^A 86 4.64 43.47 15.13 3.89 42.88 14.82 6.44 42.28 14.10 5.73 41.41 13.56 5.99 42.97 15.39 5.98 42.03 16.63 2 0 22.90-999 ?-999 ?-999 ? O4 SO4 A 140 mGLU^A 87 7.60 42.70 13.57 8.07 43.42 14.07 9.44 41.38 12.61 10.13 41.03 11.66 8.10 42.09 12.34 8.28 43.14 11.23 2 0 22.56-999 ?-999 ?-999 ? O1 SO4 A 140 mASP^A 88 9.79 41.19 13.87 9.14 41.56 14.53 11.12 39.12 13.57 10.25 38.28 13.77 11.04 40.50 14.25 11.07 40.35 15.76 2 0 23.28-999 ?-999 ?-999 ? O4 SO4 A 140 mSER^A 89 12.17 38.91 12.77 12.79 39.69 12.71 12.47 36.44 12.95 11.97 35.37 12.60 12.37 37.66 12.04 13.64 37.74 11.21 2 0 21.81-999 ?-999 ?-999 ? O1 SO4 A 140 mTHR^A 90 13.10 36.61 14.12 13.42 37.54 14.28 11.92 35.03 15.59 11.65 33.83 15.56 13.28 35.50 15.06 14.22 35.86 16.22 2 0 21.44-999 ?-999 ?-999 ? O4 SO4 A 140 mLEU^A 91 11.05 35.96 16.00 11.37 36.91 15.96 8.89 35.00 15.32 8.19 33.99 15.49 9.73 35.54 16.46 8.96 36.67 17.18 3 0 19.14-999 ?-999 ?-999 ? O4 SO4 A 140 mLYS^A 92 8.95 35.62 14.14 9.56 36.42 14.10 8.55 33.67 12.67 7.69 32.83 12.41 8.16 35.13 13.00 8.35 36.03 11.76 2 0 17.23-999 ?-999 ?-999 ? O4 SO4 A 140 mASN^A 93 9.85 33.40 12.64 10.44 34.20 12.81 9.92 31.10 13.47 9.48 29.98 13.18 10.37 32.06 12.38 11.90 32.06 12.35 2 0 16.82-999 ?-999 ?-999 ? O4 SO4 A 140 mLYS^A 94 10.01 31.57 14.71 10.30 32.52 14.76 8.30 30.17 15.82 8.05 28.99 16.04 9.71 30.73 15.88 9.96 31.52 17.17 2 0 16.04-999 ?-999 ?-999 ? O4 SO4 A 140 mPHE^A 95 7.35 31.03 15.47 7.70 31.91 15.15 5.43 30.08 14.25 4.32 29.57 14.23 5.93 30.67 15.55 5.07 31.90 15.96 3 0 13.01-999 ?-999 ?-999 ? O4 SO4 A 140 mTRP^A 96 6.21 30.18 13.17 7.10 30.60 13.33 5.31 28.23 11.93 5.98 27.42 12.56 5.73 29.70 11.86 6.77 29.88 10.75 3 0 11.68-999 ?-999 ?-999 ? O4 SO4 A 140 mASN^A 97 4.21 27.87 11.29 3.70 28.64 10.89 2.84 26.33 10.03 2.32 27.37 9.57 3.81 26.46 11.19 3.20 25.94 12.50 2 0 8.28-999 ?-999 ?-999 ? O4 SO4 A 140 mASN^A 98 2.55 25.12 9.61 2.85 24.38 10.20 0.32 25.35 8.42 -0.33 25.57 7.39 1.81 24.97 8.33 2.02 23.58 7.72 2 0 5.84-999 ?-999 ?-999 ? O1 SO4 A 140 mSER^A 99 -0.24 25.47 9.64 0.32 25.25 10.44 -1.77 27.31 9.15 -2.84 27.65 8.60 -1.62 25.90 9.70 -2.15 25.86 11.14 2 0 -3.50-999 ?-999 ?-999 ? O1 SO4 A 140s mLEU^A 100 -0.68 28.09 9.26 0.12 27.65 9.69 -0.76 29.60 7.24 -1.00 30.70 6.70 -0.70 29.49 8.76 0.44 30.31 9.35 3 0 7.13-999 ?-999 ?-999 ? O1 SO4 A 140 mLYS^A 101 -0.59 28.49 6.53 -0.48 27.66 7.08 -1.96 28.85 4.49 -2.08 29.13 3.31 -0.57 28.49 5.06 -0.04 27.14 4.49 2 0 7.65-999 ?-999 ?-999 ? O1 SO4 A 140 mARG^A 102 -2.97 28.86 5.35 -2.77 28.54 6.27 -4.23 30.78 4.60 -5.02 31.27 3.76 -4.28 29.32 4.92 -5.33 29.10 6.03 2 0 -7.82-999 ?-999 ?-999 ? O1 SO4 A 140s mTRP^A 103 -3.36 31.51 5.30 -2.72 30.99 5.86 -2.09 33.63 4.72 -2.11 34.81 4.38 -3.39 32.99 5.20 -3.75 33.60 6.58 3 0 -10.86-999 ?-999 ?-999 ? O1 SO4 A 140s mLEU^A 104 -0.99 32.85 4.71 -1.17 31.89 4.93 1.13 32.27 3.66 0.81 31.09 3.81 0.37 33.34 4.42 1.09 33.65 5.76 3 0 12.16-999 ?-999 ?-999 ? O1 SO4 A 140 mLEU^A 105 2.09 32.68 2.82 2.28 33.66 2.83 3.83 30.84 2.63 3.98 29.66 2.26 2.77 31.72 1.94 3.39 32.42 0.75 3 0 13.15-999 ?-999 ?-999 ? O1 SO4 A 140 mARG^A 106 4.61 31.44 3.52 4.26 32.34 3.80 6.41 31.86 5.05 5.97 33.01 5.07 5.85 30.85 4.05 6.82 30.63 2.90 2 0 13.40-999 ?-999 ?-999 ? O1 SO4 A 140 mPRO^A 107 7.35 31.45 5.92 7.64 30.50 5.82 8.51 33.62 6.38 8.46 34.68 7.04 7.87 32.38 6.94 8.86 31.54 7.75 3 0 15.01-999 ?-999 ?-999 ? O1 SO4 A 140 mGLU^A 108 9.03 33.54 5.14 8.98 32.62 4.74 8.60 35.60 3.73 9.00 36.61 3.11 9.61 34.71 4.47 10.65 34.25 3.44 2 0 18.32-999 ?-999 ?-999 ? O1 SO4 A 140 mASP^A 109 7.32 35.23 3.76 7.13 34.39 4.27 6.36 37.49 3.62 6.16 37.71 4.83 6.29 36.04 3.07 4.92 35.44 3.35 2 0 17.56-999 ?-999 ?-999 ? O1 SO4 A 140 mPRO^A 110 6.60 38.48 2.75 6.77 38.21 1.80 5.30 40.34 3.86 5.32 41.29 4.65 6.62 39.88 3.23 6.91 40.70 1.94 3 0 20.68-999 ?-999 ?-999 ? O1 SO4 A 140 mASN^A 111 4.18 39.66 3.56 4.30 38.94 2.88 2.73 39.43 5.60 1.78 39.82 6.26 2.90 39.97 4.17 1.75 39.45 3.30 2 0 18.92-999 ?-999 ?-999 ? O1 SO4 A 140 mTYR^A 112 3.64 38.57 6.05 4.39 38.37 5.42 3.99 39.00 8.45 5.13 39.45 8.45 3.51 37.98 7.41 4.39 36.72 7.42 3 0 16.70-999 ?-999 ?-999 ? O1 SO4 A 140 mVAL^A 113 3.09 39.35 9.34 2.16 39.03 9.14 2.88 39.47 11.72 1.97 38.62 11.60 3.49 40.14 10.52 2.98 41.61 10.45 3 0 18.57-999 ?-999 ?-999 ? O1 SO4 A 140 mLEU^A 114 3.37 39.86 12.88 4.16 40.47 12.81 2.04 40.58 14.82 2.53 41.71 14.85 2.77 39.41 14.14 3.84 38.88 15.11 3 0 18.21-999 ?-999 ?-999 ? O1 SO4 A 140 mILE^A 115 0.86 40.28 15.38 0.46 39.41 15.10 0.75 40.80 17.73 0.60 39.66 18.13 0.26 41.22 16.32 -1.22 41.10 16.27 3 0 19.71-999 ?-999 ?-999 ? O4 SO4 A 140 mLYS^A 116 1.39 41.75 18.43 1.44 42.63 17.97 1.01 42.11 20.75 0.61 43.27 20.66 1.97 41.53 19.74 3.32 42.26 19.83 2 0 19.96-999 ?-999 ?-999 ? O2B FAD A 139 mILE^A 117 0.59 41.34 21.74 1.00 40.42 21.75 0.28 41.86 24.07 0.64 40.81 24.63 -0.40 41.84 22.71 -1.64 40.92 22.76 3 0 16.30-999 ?-999 ?-999 ? O2B FAD A 139 mASN^A 118 0.46 43.07 24.58 0.07 43.81 24.03 0.12 43.36 26.94 -0.58 44.36 27.00 1.17 43.27 25.84 1.96 44.58 25.78 2 0 -16.30-999 ?-999 ?-999 ? O2B FAD A 139s mPRO^A 119 -0.04 42.30 27.76 0.65 41.58 27.71 -1.06 43.29 29.79 0.03 43.48 30.34 -1.20 42.27 28.63 -1.18 40.85 29.22 3 0 13.10-999 ?-999 ?-999 ? O2B FAD A 139 mASP^A 120 -2.19 43.92 30.11 -2.94 43.82 29.46 -2.91 43.86 32.40 -2.51 43.91 33.58 -2.24 44.69 31.36 -3.02 46.01 31.16 2 0 12.07-999 ?-999 ?-999 ? O2B FAD A 139 mTHR^A 121 -4.00 43.16 32.03 -4.23 43.22 31.06 -5.10 41.04 32.41 -5.49 40.98 31.24 -4.77 42.39 33.02 -6.07 43.10 33.43 2 0 9.23-999 ?-999 ?-999 ? O2B FAD A 139 mILE^A 122 -4.86 39.96 33.17 -4.37 40.12 34.03 -6.29 38.13 33.76 -5.90 37.99 34.95 -5.33 38.65 32.71 -4.19 37.65 32.49 3 0 9.09-999 ?-999 ?-999 ? O2B FAD A 139 mTYR^A 123 -7.52 37.84 33.36 -7.70 38.06 32.40 -8.54 35.75 34.03 -8.53 35.29 32.90 -8.51 37.25 34.26 -9.92 37.78 33.92 3 0 -6.27-999 ?-999 ?-999 ? C8A FAD A 139s mTYR^A 124 -8.59 34.99 35.12 -8.56 35.50 35.97 -10.08 33.13 35.42 -10.52 33.46 36.55 -8.69 33.53 35.00 -7.62 32.83 35.89 3 0 8.27-999 ?-999 ?-999 ? N7A FAD A 139 mILE^A 125 -10.78 32.44 34.49 -10.25 32.17 33.68 -12.34 30.62 34.85 -12.11 29.84 33.90 -12.20 32.12 34.68 -13.02 32.71 33.52 3 0 8.19-999 ?-999 ?-999 ? C8A FAD A 139 mASP^A 126 -12.66 30.26 36.09 -12.72 31.08 36.66 -11.80 28.28 37.47 -11.83 28.37 38.70 -12.90 28.91 36.65 -13.55 27.92 35.69 2 0 9.09-999 ?-999 ?-999 ? C8M FAD A 139 mPRO^A 133 -13.65 36.27 39.05 -14.48 36.67 39.43 -11.24 36.21 39.25 -11.31 37.30 39.78 -12.43 35.69 38.49 -12.37 36.25 37.06 3 0 -4.60-999 ?-999 ?-999 ? N7A FAD A 139s mGLU^A 134 -10.17 35.44 39.32 -10.29 34.52 38.95 -8.27 36.68 38.76 -8.56 36.42 37.60 -8.93 35.94 39.89 -8.00 34.81 40.30 2 0 5.81-999 ?-999 ?-999 ? N6A FAD A 139 mPHE^A 135 -7.40 37.60 39.07 -7.27 37.78 40.05 -5.25 38.52 38.33 -4.88 38.59 39.52 -6.70 38.26 37.97 -7.43 39.54 37.58 3 0 -6.24-999 ?-999 ?-999 ? N6A FAD A 139s mLEU^A 136 -4.45 38.68 37.30 -4.91 38.50 36.43 -2.91 40.44 36.69 -3.43 40.62 35.58 -3.05 39.07 37.36 -2.24 38.04 36.56 3 0 9.55-999 ?-999 ?-999 ? N6A FAD A 139 mARG^A 137 -2.26 41.41 37.35 -2.06 41.20 38.31 -0.43 42.53 36.26 0.43 42.09 37.04 -1.87 42.66 36.68 -2.03 43.89 37.58 2 0 10.88-999 ?-999 ?-999 ? N6A FAD A 139 mLEU^A 138 -0.16 42.90 35.02 -0.95 43.27 34.53 1.58 44.16 33.93 0.75 44.93 33.44 1.15 42.78 34.43 1.16 41.77 33.27 3 0 14.44-999 ?-999 ?-999 ? N6A FAD A 139