HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-NOV-07 3BE3 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA RB50; SOURCE 3 ORGANISM_TAXID: 257310; SOURCE 4 STRAIN: RB50, NCTC 13252; SOURCE 5 ATCC: BAA-588; SOURCE 6 GENE: 81430067, BB4950; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PSGX3-BC AUTHOR R.TYAGI,S.ESWARAMOORTHY,S.K.BURLEY,S.SWAMINATHAN,NEW YORK AUTHOR 2 SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 5 8 HET MSE A 50 8 HET MSE B 5 8 HET MSE B 50 8 HET SO4 A 200 5 HET SO4 B 200 5 SITE 1 AC1 4 HIS A 15 TYR A 16 ARG A 53 ARG A 71 SITE 1 AC2 4 HIS B 15 TYR B 16 ARG B 53 ARG B 71 mMETA 5 80.92 56.69 -9.24 81.40 55.98 -9.74 79.99 57.40 -7.02 80.56 58.02 -6.13 80.20 57.75 -8.49 78.81 58.01 -9.10 2 0 19.28-999 ?-999 ?-999 ? O2 SO4 A 200 mGLN.A 6 79.15 56.40 -6.78 78.77 55.98 -7.61 79.97 55.54 -4.55 79.94 55.75 -3.34 78.81 55.96 -5.44 77.78 54.83 -5.51 2 0 22.15-999 ?-999 ?-999 ? O2 SO4 A 200 mASP.A 7 81.00 54.95 -5.14 80.91 54.85 -6.13 83.28 55.50 -4.25 84.33 55.18 -3.69 82.14 54.49 -4.36 82.66 53.17 -4.92 2 0 20.52-999 ?-999 ?-999 ? O2 SO4 A 200 mPHE.A 8 83.10 56.71 -4.77 82.21 56.86 -5.21 84.29 58.13 -3.21 83.30 58.26 -2.49 84.15 57.72 -4.67 83.82 58.96 -5.50 3 0 17.56-999 ?-999 ?-999 ? O2 SO4 A 200 mARG.A 9 85.51 58.35 -2.78 86.24 58.22 -3.45 86.51 60.08 -1.33 87.70 60.12 -1.66 85.74 58.76 -1.41 86.49 57.65 -0.66 2 0 18.15-999 ?-999 ?-999 ? O2 SO4 A 200 mPRO.A 10 85.84 61.17 -0.93 84.87 61.03 -0.71 87.57 62.33 0.30 87.41 61.51 1.20 86.54 62.45 -0.83 85.42 63.44 -0.50 3 0 17.43-999 ?-999 ?-999 ? O2 SO4 A 200 mGLY^A 11 88.61 63.15 0.24 88.61 63.77 -0.54 91.00 63.48 0.64 91.05 64.08 -0.44 89.65 63.12 1.26-999.99-999.99-999.99 1 0 17.41-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL^A 12 92.09 63.10 1.31 91.90 62.62 2.16 93.89 62.34 -0.18 93.74 61.13 0.05 93.43 63.40 0.81 94.46 63.46 1.98 3 0 15.60-999 ?-999 ?-999 ? O2 SO4 A 200 mTYR^A 13 94.46 62.81 -1.29 94.50 63.81 -1.33 96.37 62.36 -2.73 96.73 63.53 -2.63 94.96 61.94 -2.36 94.11 62.06 -3.63 3 0 12.26-999 ?-999 ?-999 ? O2 SO4 A 200 mARG^A 14 97.16 61.40 -3.17 96.77 60.48 -3.15 98.50 61.49 -5.15 98.13 60.41 -5.63 98.50 61.70 -3.64 99.57 60.79 -3.02 2 0 10.77-999 ?-999 ?-999 ? O2 SO4 A 200 mHIS^A 15 98.88 62.52 -5.90 99.10 63.34 -5.37 100.20 61.64 -7.65 101.17 61.70 -6.88 98.95 62.45 -7.36 99.09 63.85 -7.95 3 0 -7.07-999 ?-999 ?-999 ? O2 SO4 A 200s mTYR.A 16 100.22 60.89 -8.75 99.40 60.96 -9.33 102.70 60.83 -9.14 103.78 60.24 -9.01 101.38 60.06 -9.04 101.15 59.21 -10.30 3 0 -7.30-999 ?-999 ?-999 ? O2 SO4 A 200s mLYS.A 17 102.64 62.15 -9.36 101.72 62.52 -9.47 104.40 63.34 -8.04 105.44 63.98 -7.93 103.88 62.93 -9.43 103.69 64.16 -10.33 2 0 7.00-999 ?-999 ?-999 ? O1 SO4 A 200 mGLY.A 18 103.66 62.99 -6.99 102.80 62.53 -7.20 103.40 64.27 -4.74 103.51 64.17 -3.52 104.13 63.29 -5.64-999.99-999.99-999.99 1 0 10.04-999 ?-999 ?-999 ? O1 SO4 A 200 mASP.A 19 102.65 65.19 -5.32 102.62 65.15 -6.32 100.60 65.74 -3.98 99.90 64.94 -4.61 101.94 66.19 -4.52 101.77 67.47 -5.34 2 0 10.12-999 ?-999 ?-999 ? O1 SO4 A 200 mHIS^A 20 100.24 66.27 -2.81 100.92 66.90 -2.43 97.88 66.95 -2.48 98.14 68.14 -2.69 98.98 65.94 -2.15 99.20 65.86 -0.64 3 0 12.15-999 ?-999 ?-999 ? O1 SO4 A 200 mTYR^A 21 96.65 66.45 -2.55 96.61 65.47 -2.36 94.33 66.82 -1.97 94.27 65.67 -1.53 95.48 67.25 -2.87 95.06 67.02 -4.33 3 0 12.09-999 ?-999 ?-999 ? O2 SO4 A 200 mLEU^A 22 93.42 67.75 -1.71 93.60 68.64 -2.12 91.02 67.45 -1.79 90.63 68.50 -2.33 92.25 67.45 -0.90 92.09 68.50 0.21 3 0 14.86-999 ?-999 ?-999 ? O2 SO4 A 200 mALA^A 23 90.44 66.28 -1.97 90.89 65.51 -1.52 88.07 66.47 -1.86 87.83 65.77 -0.88 89.24 66.15 -2.78 89.11 64.73 -3.32 2 0 14.41-999 ?-999 ?-999 ? O2 SO4 A 200 mLEU^A 24 87.35 67.54 -2.17 87.65 68.01 -3.00 84.94 67.20 -1.68 84.05 67.09 -0.84 86.21 67.98 -1.37 85.95 69.47 -1.60 3 0 17.73-999 ?-999 ?-999 ? O2 SO4 A 200 mGLY^A 25 84.85 66.67 -2.89 85.64 66.83 -3.48 83.47 65.91 -4.78 84.33 66.36 -5.53 83.68 65.90 -3.28-999.99-999.99-999.99 1 0 17.88-999 ?-999 ?-999 ? O2 SO4 A 200 mLEU^A 26 82.32 65.40 -5.21 81.72 65.06 -4.49 81.08 66.52 -6.97 80.42 67.09 -6.10 81.99 65.34 -6.63 81.28 64.03 -6.95 3 0 17.48-999 ?-999 ?-999 ? O2 SO4 A 200 mALA^A 27 81.07 66.89 -8.25 81.67 66.35 -8.84 79.80 67.73 -10.16 80.39 66.91 -10.87 80.23 67.99 -8.73 81.00 69.32 -8.64 2 0 18.77-999 ?-999 ?-999 ? O2 SO4 A 200 mARG^A 28 78.76 68.44 -10.59 78.37 69.05 -9.89 78.73 69.54 -12.74 78.46 70.68 -12.39 78.24 68.33 -11.94 76.71 68.30 -11.91 2 0 19.93-999 ?-999 ?-999 ? O3 SO4 A 200 mALA^A 29 79.48 69.27 -13.81 79.68 68.30 -13.95 78.75 70.74 -15.49 78.22 69.94 -16.25 79.97 70.34 -14.67 81.08 69.82 -15.58 2 0 18.32-999 ?-999 ?-999 ? O3 SO4 A 200 mASP.A 30 78.31 71.98 -15.32 78.86 72.53 -14.69 77.12 72.44 -17.52 76.11 72.08 -18.13 77.12 72.47 -15.99 76.82 73.88 -15.49 2 0 21.64-999 ?-999 ?-999 ? O3 SO4 A 200 mGLU.A 31 78.24 72.81 -18.14 78.99 73.05 -17.52 78.20 71.51 -20.32 77.67 71.45 -21.44 78.32 72.85 -19.60 79.64 73.50 -20.05 2 0 20.99-999 ?-999 ?-999 ? O3 SO4 A 200 mTHR.A 32 78.68 70.44 -19.70 79.05 70.62 -18.79 77.86 68.06 -19.56 77.64 66.96 -20.06 78.66 69.12 -20.32 80.10 68.59 -20.48 2 0 19.79-999 ?-999 ?-999 ? O3 SO4 A 200 mASP.A 33 77.42 68.40 -18.35 77.67 69.34 -18.08 77.48 66.27 -17.09 76.95 65.16 -17.00 76.66 67.50 -17.49 75.38 67.05 -18.20 2 0 21.09-999 ?-999 ?-999 ? O3 SO4 A 200 mGLU^A 34 78.77 66.48 -16.84 79.07 67.42 -16.93 80.09 65.46 -14.99 80.11 66.53 -14.40 79.65 65.38 -16.45 80.86 65.35 -17.39 2 0 17.94-999 ?-999 ?-999 ? O3 SO4 A 200 mVAL^A 35 80.45 64.31 -14.42 80.40 63.52 -15.03 82.37 64.57 -12.88 83.22 63.92 -13.50 80.88 64.24 -13.02 80.58 62.83 -12.43 3 0 16.83-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL^A 36 82.67 65.60 -12.10 81.88 66.05 -11.69 84.37 65.95 -10.38 83.47 65.88 -9.54 84.04 66.02 -11.86 84.29 67.48 -12.32 3 0 14.01-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL^A 37 85.65 65.95 -10.06 86.28 65.96 -10.85 86.58 67.35 -8.41 87.28 67.94 -9.24 86.10 65.93 -8.69 87.27 64.95 -8.47 3 0 13.01-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL^A 38 86.17 67.90 -7.28 85.57 67.32 -6.73 87.68 69.02 -5.85 87.50 68.32 -4.86 86.57 69.24 -6.88 85.36 70.02 -6.27 3 0 14.41-999 ?-999 ?-999 ? O2 SO4 A 200 mTYR^A 39 88.85 69.61 -6.09 88.88 70.16 -6.92 90.89 70.65 -5.07 90.96 71.46 -6.00 89.97 69.43 -5.18 90.79 68.21 -5.61 3 0 13.20-999 ?-999 ?-999 ? O2 SO4 A 200 mTHR^A 40 91.59 70.75 -3.95 91.42 70.02 -3.29 93.92 71.27 -3.48 94.06 70.18 -2.92 92.52 71.85 -3.71 92.12 72.67 -2.46 2 0 14.22-999 ?-999 ?-999 ? O1 SO4 A 200 mARG^A 41 94.95 71.99 -3.89 94.71 72.87 -4.31 96.82 71.71 -2.30 96.49 72.71 -1.65 96.30 71.49 -3.71 97.26 72.13 -4.73 2 0 12.64-999 ?-999 ?-999 ? O1 SO4 A 200 mLEU.A 42 97.63 70.77 -1.83 97.80 70.02 -2.46 99.72 71.04 -0.58 100.50 70.28 0.00 98.21 70.86 -0.49 97.85 69.60 0.31 3 0 14.92-999 ?-999 ?-999 ? O1 SO4 A 200 mTYR.A 43 100.14 72.05 -1.34 99.39 72.56 -1.76 101.59 73.77 -2.15 100.62 74.20 -2.76 101.55 72.38 -1.53 102.23 71.35 -2.45 3 0 14.74-999 ?-999 ?-999 ? O1 SO4 A 200 mALA.A 44 102.72 74.46 -2.01 103.45 73.98 -1.53 103.36 75.92 -3.97 104.32 75.26 -4.35 102.83 75.81 -2.54 103.71 76.65 -1.60 2 0 16.13-999 ?-999 ?-999 ? O1 SO4 A 200 mARG.A 45 102.69 76.77 -4.75 101.92 77.19 -4.29 102.21 78.28 -6.48 101.40 78.71 -5.66 103.05 77.06 -6.14 102.68 75.89 -7.07 2 0 14.77-999 ?-999 ?-999 ? O1 SO4 A 200 mALA.A 46 102.39 78.85 -7.66 103.08 78.41 -8.24 100.33 79.64 -8.77 100.23 78.54 -9.33 101.62 80.03 -8.05 102.46 80.95 -8.94 2 0 16.15-999 ?-999 ?-999 ? O1 SO4 A 200 mGLY.A 47 99.34 80.53 -8.74 99.54 81.36 -8.22 96.88 79.96 -8.55 96.92 80.12 -7.33 98.08 80.28 -9.42-999.99-999.99-999.99 1 0 15.81-999 ?-999 ?-999 ? O1 SO4 A 200 mLEU.A 48 95.81 79.52 -9.19 95.94 79.46 -10.18 94.72 77.86 -7.71 95.12 76.83 -8.24 94.55 79.14 -8.52 93.44 78.93 -9.57 3 0 15.77-999 ?-999 ?-999 ? O1 SO4 A 200 mPRO.A 49 94.42 77.90 -6.40 94.09 78.78 -6.05 93.55 75.56 -5.78 93.83 74.40 -5.45 94.58 76.67 -5.61 94.63 77.19 -4.18 3 0 15.10-999 ?-999 ?-999 ? O1 SO4 A 200 mMETA 50 92.38 75.88 -6.30 92.27 76.84 -6.55 91.29 74.40 -7.93 91.55 75.18 -8.84 91.34 74.86 -6.47 89.98 75.40 -6.01 2 0 14.68-999 ?-999 ?-999 ? O3 SO4 A 200 mSER.A 51 90.96 73.13 -8.13 90.78 72.61 -7.29 89.72 71.57 -9.56 89.18 71.14 -8.54 90.87 72.56 -9.47 92.17 71.81 -9.81 2 0 11.68-999 ?-999 ?-999 ? O3 SO4 A 200 mTHR.A 52 89.33 71.23 -10.78 89.80 71.71 -11.51 88.85 69.32 -12.05 89.74 69.69 -12.82 88.28 70.24 -10.99 86.94 70.82 -11.49 2 0 11.53-999 ?-999 ?-999 ? O3 SO4 A 200 mARG.A 53 88.33 68.10 -12.09 87.60 67.93 -11.43 87.75 66.02 -13.19 87.12 65.63 -12.21 88.80 67.11 -13.04 90.13 66.54 -12.53 2 0 -9.36-999 ?-999 ?-999 ? O3 SO4 A 200s mLEU.A 54 87.57 65.54 -14.41 88.14 65.97 -15.12 86.88 63.27 -13.80 88.02 62.80 -13.73 86.60 64.48 -14.69 86.69 64.05 -16.15 3 0 11.07-999 ?-999 ?-999 ? O3 SO4 A 200 mLEU~A 55 85.84 62.76 -13.14 84.98 63.24 -13.30 86.60 60.41 -13.02 87.50 59.74 -12.50 85.98 61.59 -12.27 84.61 61.18 -11.71 3 0 12.00-999 ?-999 ?-999 ? O2 SO4 A 200 mARG~A 56 86.14 60.17 -14.25 85.43 60.81 -14.56 88.16 59.18 -15.34 88.85 58.16 -15.46 86.66 59.06 -15.05 85.86 58.92 -16.36 2 0 11.93-999 ?-999 ?-999 ? O2 SO4 A 200 mILE~A 57 88.68 60.40 -15.43 88.03 61.15 -15.33 90.88 60.44 -14.34 91.94 59.83 -14.27 90.11 60.58 -15.68 90.42 61.96 -16.35 3 0 8.27-999 ?-999 ?-999 ? O2 SO4 A 200 mTRP~A 58 90.31 61.03 -13.29 89.45 61.50 -13.50 91.14 59.51 -11.52 92.15 59.19 -10.90 90.90 60.97 -11.95 89.96 61.69 -10.96 3 0 7.59-999 ?-999 ?-999 ? O2 SO4 A 200 mASN~A 59 90.19 58.64 -11.87 89.45 59.05 -12.39 91.14 56.33 -12.38 91.27 55.13 -12.11 90.24 57.22 -11.52 88.82 56.63 -11.56 2 0 10.16-999 ?-999 ?-999 ? O2 SO4 A 200 mGLU.A 60 91.77 56.91 -13.40 91.60 57.89 -13.50 93.96 55.69 -13.70 94.49 56.30 -12.77 92.63 56.13 -14.29 92.90 56.91 -15.59 2 0 9.03-999 ?-999 ?-999 ? O2 SO4 A 200 mTHR^A 61 94.46 54.61 -14.27 93.88 54.23 -14.99 96.64 54.61 -14.97 96.29 54.58 -16.15 95.73 54.03 -13.89 95.64 52.50 -14.02 2 0 9.80-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL^A 62 97.79 55.15 -14.59 97.98 55.11 -13.61 100.06 55.08 -15.69 100.65 54.66 -14.70 98.69 55.75 -15.58 98.87 57.27 -15.28 3 0 7.93-999 ?-999 ?-999 ? O4 SO4 A 200 mASP^A 63 100.57 54.96 -16.92 99.98 55.31 -17.65 102.93 55.41 -16.80 102.81 56.56 -17.20 101.88 54.36 -17.15 102.05 53.95 -18.62 2 0 9.73-999 ?-999 ?-999 ? O4 SO4 A 200 mTHR^A 64 103.94 55.01 -16.04 103.91 54.05 -15.79 106.35 55.22 -15.73 106.41 54.03 -16.02 105.00 55.93 -15.64 104.83 56.39 -14.17 2 0 9.67-999 ?-999 ?-999 ? O4 SO4 A 200 mGLY.A 65 107.42 55.97 -15.48 107.23 56.93 -15.27 108.88 54.44 -14.33 109.74 53.56 -14.31 108.75 55.39 -15.50-999.99-999.99-999.99 1 0 12.64-999 ?-999 ?-999 ? O4 SO4 A 200 mALA.A 66 108.00 54.62 -13.35 107.37 55.38 -13.50 106.96 52.64 -12.30 106.65 51.96 -11.32 107.98 53.78 -12.16 107.66 54.62 -10.93 2 0 13.77-999 ?-999 ?-999 ? O4 SO4 A 200 mGLY^A 67 106.45 52.42 -13.51 106.78 53.04 -14.23 104.03 51.85 -13.62 103.81 53.06 -13.53 105.47 51.36 -13.72-999.99-999.99-999.99 1 0 13.99-999 ?-999 ?-999 ? O4 SO4 A 200 mPRO^A 68 103.03 50.96 -13.62 103.32 50.00 -13.69 101.29 51.96 -12.14 101.64 51.37 -11.12 101.62 51.38 -13.52 100.84 50.09 -13.79 3 0 12.75-999 ?-999 ?-999 ? O4 SO4 A 200 mGLN^A 69 100.60 53.10 -12.11 100.38 53.47 -13.01 98.85 54.42 -10.98 98.45 54.81 -12.08 100.21 53.73 -10.85 101.20 54.83 -10.46 2 0 10.76-999 ?-999 ?-999 ? O2 SO4 A 200 mPRO^A 70 98.12 54.57 -9.86 98.50 54.20 -9.01 97.17 56.71 -10.23 98.19 57.18 -9.75 96.82 55.24 -9.98 96.19 55.06 -8.60 3 0 9.43-999 ?-999 ?-999 ? O2 SO4 A 200 mARG.A 71 96.35 57.43 -10.99 95.56 56.94 -11.35 96.63 59.58 -9.91 97.50 60.41 -9.63 96.66 58.83 -11.25 95.64 59.44 -12.23 2 0 -5.72-999 ?-999 ?-999 ? O2 SO4 A 200s mPHE^A 72 95.62 59.28 -9.10 94.98 58.62 -9.48 95.16 58.73 -6.82 94.19 57.99 -7.01 95.46 59.88 -7.77 94.30 60.88 -7.71 3 0 7.76-999 ?-999 ?-999 ? O2 SO4 A 200 mALA^A 73 95.97 58.58 -5.78 96.71 59.24 -5.73 95.26 58.02 -3.48 95.83 58.94 -2.89 95.76 57.51 -4.82 97.05 56.72 -4.62 2 0 11.37-999 ?-999 ?-999 ? O2 SO4 A 200 mTYR^A 74 94.18 57.41 -3.00 93.83 56.67 -3.58 94.48 57.38 -0.58 94.97 56.25 -0.54 93.58 57.79 -1.73 92.20 57.13 -1.56 3 0 14.36-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL^A 75 94.69 58.28 0.38 94.24 59.16 0.24 94.96 58.31 2.88 95.67 58.26 3.88 95.54 57.96 1.52 96.90 58.63 1.41 3 0 16.85-999 ?-999 ?-999 ? O2 SO4 A 200 mGLY^A 76 93.69 58.67 2.93 93.21 58.69 2.05 92.66 60.46 4.32 92.38 61.12 3.32 93.08 59.01 4.21-999.99-999.99-999.99 1 0 19.52-999 ?-999 ?-999 ? O2 SO4 A 200 mHIS.A 77 92.61 60.97 5.55 92.87 60.33 6.27 93.35 63.25 6.21 93.15 64.45 6.42 92.21 62.35 5.80 91.09 62.39 6.84 3 0 20.77-999 ?-999 ?-999 ? O2 SO4 A 200 mVAL.A 78 94.54 62.69 6.31 94.55 61.70 6.13 96.81 63.20 5.62 96.76 62.21 4.89 95.73 63.46 6.66 96.29 63.11 8.06 3 0 20.95-999 ?-999 ?-999 ? O2 SO4 A 200 mTHR.A 79 97.77 64.10 5.57 97.67 64.85 6.21 100.14 63.71 5.47 100.16 63.97 6.68 98.88 63.98 4.64 99.03 65.30 3.87 2 0 18.88-999 ?-999 ?-999 ? O2 SO4 A 200 mPRO.A 80 101.19 63.15 4.85 101.07 62.95 3.88 103.29 64.14 5.76 102.97 65.19 5.20 102.42 62.89 5.62 103.10 61.80 4.81 3 0 20.26-999 ?-999 ?-999 ? O1 SO4 A 200 mGLU.A 81 104.38 64.02 6.50 104.51 63.11 6.90 105.89 65.56 5.35 106.04 64.73 4.45 105.32 65.13 6.70 106.46 64.70 7.61 2 0 21.79-999 ?-999 ?-999 ? O1 SO4 A 200 mALA~B 4 88.15 57.10 14.49 89.00 56.85 14.97 87.21 58.23 12.49 86.57 57.99 11.46 86.90 57.49 13.78 86.03 58.36 14.69 2 0 18.13-999 ?-999 ?-999 ? O1 SO4 B 200 mMETB 5 88.19 59.12 12.55 88.61 59.20 13.45 88.78 59.05 10.13 88.21 59.34 9.07 88.60 59.91 11.38 89.92 60.63 11.67 2 0 18.99-999 ?-999 ?-999 ? O1 SO4 B 200 mGLN~B 6 89.57 57.99 10.27 89.94 57.87 11.18 88.59 56.50 8.52 88.58 56.23 7.32 89.84 57.10 9.15 90.78 55.97 9.60 2 0 21.82-999 ?-999 ?-999 ? O1 SO4 B 200 mASP~B 7 87.53 56.30 9.31 87.66 56.57 10.26 85.31 56.77 8.27 84.30 56.43 7.66 86.30 55.72 8.77 85.62 54.83 9.82 2 0 19.80-999 ?-999 ?-999 ? O1 SO4 B 200 mPHE~B 8 85.59 58.04 8.50 86.44 58.21 9.00 84.69 59.17 6.52 85.75 59.15 5.88 84.68 59.08 8.03 85.04 60.46 8.60 3 0 17.17-999 ?-999 ?-999 ? O1 SO4 B 200 mARG.B 9 83.50 59.28 5.93 82.73 59.26 6.56 82.64 60.70 4.16 81.46 60.84 4.49 83.39 59.42 4.49 82.64 58.23 3.88 2 0 18.02-999 ?-999 ?-999 ? O1 SO4 B 200 mPRO.B 10 83.32 61.67 3.53 84.28 61.48 3.32 81.61 62.61 2.11 81.79 61.66 1.34 82.63 62.92 3.20 83.74 63.83 2.69 3 0 17.30-999 ?-999 ?-999 ? O1 SO4 B 200 mGLY^B 11 80.55 63.40 2.05 80.53 64.14 2.73 78.17 63.63 1.59 78.10 64.42 2.53 79.51 63.17 1.06-999.99-999.99-999.99 1 0 17.20-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL^B 12 77.09 63.12 1.01 77.28 62.47 0.27 75.24 62.64 2.58 75.35 61.41 2.57 75.75 63.49 1.43 74.76 63.41 0.23 3 0 15.37-999 ?-999 ?-999 ? O1 SO4 B 200 mTYR^B 13 74.72 63.32 3.60 74.72 64.31 3.47 72.76 63.09 5.06 72.38 64.24 4.81 74.19 62.66 4.78 75.03 63.02 6.02 3 0 12.08-999 ?-999 ?-999 ? O1 SO4 B 200 mARG^B 14 71.96 62.16 5.57 72.38 61.25 5.68 70.58 62.53 7.47 70.88 61.54 8.13 70.59 62.47 5.94 69.63 61.38 5.46 2 0 10.80-999 ?-999 ?-999 ? O1 SO4 B 200 mHIS^B 15 70.28 63.71 8.01 70.11 64.43 7.33 68.96 63.15 9.91 68.01 63.00 9.14 70.20 63.93 9.45 70.07 65.44 9.73 3 0 -7.07-999 ?-999 ?-999 ? O1 SO4 B 200s mTYR.B 16 68.96 62.65 11.14 69.77 62.86 11.69 66.46 62.55 11.56 65.42 61.89 11.65 67.82 61.85 11.61 68.09 61.31 13.03 3 0 -7.40-999 ?-999 ?-999 ? O1 SO4 B 200s mLYS.B 17 66.45 63.87 11.43 67.35 64.30 11.37 64.64 64.74 9.94 63.59 65.36 9.74 65.19 64.59 11.36 65.30 65.97 12.02 2 0 7.08-999 ?-999 ?-999 ? O4 SO4 B 200 mGLY.B 18 65.34 64.17 8.96 66.19 63.72 9.24 65.60 65.06 6.55 65.55 64.74 5.36 64.85 64.23 7.59-999.99-999.99-999.99 1 0 10.19-999 ?-999 ?-999 ? O4 SO4 B 200 mASP.B 19 66.28 66.12 6.97 66.25 66.28 7.96 68.37 66.40 5.61 68.99 65.65 6.36 67.01 66.96 6.02 67.19 68.38 6.59 2 0 10.21-999 ?-999 ?-999 ? O4 SO4 B 200 mHIS^B 20 68.82 66.79 4.42 68.20 67.42 3.94 71.19 67.42 3.95 70.90 68.62 3.87 70.11 66.34 3.88 69.93 65.87 2.43 3 0 12.02-999 ?-999 ?-999 ? O1 SO4 B 200 mTYR^B 21 72.43 66.97 4.09 72.51 65.98 4.13 74.75 67.33 3.38 74.84 66.12 3.13 73.57 67.88 4.18 74.01 68.05 5.65 3 0 11.89-999 ?-999 ?-999 ? O1 SO4 B 200 mLEU^B 22 75.64 68.23 2.95 75.42 69.18 3.20 78.04 68.03 3.10 78.42 69.17 3.39 76.83 67.84 2.20 76.99 68.69 0.94 3 0 14.69-999 ?-999 ?-999 ? O1 SO4 B 200 mALA^B 23 78.65 66.93 3.53 78.22 66.07 3.25 81.01 67.13 3.37 81.22 66.25 2.54 79.84 67.01 4.35 79.99 65.75 5.22 2 0 14.22-999 ?-999 ?-999 ? O1 SO4 B 200 mLEU^B 24 81.74 68.24 3.46 81.45 68.87 4.18 84.16 67.81 3.02 85.05 67.54 2.22 82.87 68.50 2.57 83.12 70.01 2.46 3 0 17.59-999 ?-999 ?-999 ? O1 SO4 B 200 mGLY^B 25 84.26 67.56 4.32 83.49 67.85 4.88 85.67 67.20 6.32 84.84 67.85 6.96 85.45 66.90 4.84-999.99-999.99-999.99 1 0 17.80-999 ?-999 ?-999 ? O1 SO4 B 200 mLEU^B 26 86.78 66.71 6.86 87.35 66.19 6.22 88.00 68.17 8.36 88.72 68.52 7.41 87.12 66.93 8.26 87.87 65.73 8.83 3 0 17.41-999 ?-999 ?-999 ? O1 SO4 B 200 mALA^B 27 87.95 68.83 9.50 87.32 68.45 10.17 89.16 70.10 11.20 88.51 69.52 12.07 88.76 70.01 9.74 88.00 71.26 9.32 2 0 18.65-999 ?-999 ?-999 ? O1 SO4 B 200 mARG^B 28 90.24 70.82 11.46 90.67 71.21 10.64 90.37 72.44 13.25 90.77 73.41 12.62 90.74 71.02 12.81 92.27 70.86 12.83 2 0 20.00-999 ?-999 ?-999 ? O1 SO4 B 200 mALA.B 29 89.58 72.56 14.31 89.28 71.69 14.71 90.51 74.43 15.41 91.10 73.82 16.30 89.21 73.88 14.82 88.15 73.75 15.90 2 0 18.85-999 ?-999 ?-999 ? O3 SO4 B 200 mASP.B 30 90.95 75.58 14.91 90.36 75.99 14.21 92.34 76.49 16.85 93.39 76.25 17.45 92.21 76.17 15.36 92.52 77.44 14.57 2 0 22.34-999 ?-999 ?-999 ? O3 SO4 B 200 mGLU.B 31 91.29 77.04 17.45 90.51 77.17 16.84 91.39 76.25 19.84 92.12 76.29 20.83 91.30 77.42 18.87 90.02 78.19 19.24 2 0 21.92-999 ?-999 ?-999 ? O3 SO4 B 200 mTHR.B 32 90.63 75.20 19.54 90.14 75.29 18.68 91.26 72.77 19.98 91.39 71.83 20.76 90.54 74.04 20.41 89.07 73.66 20.58 2 0 20.25-999 ?-999 ?-999 ? O3 SO4 B 200 mASP.B 33 91.70 72.73 18.72 91.52 73.58 18.21 91.43 70.37 18.12 91.88 69.22 18.10 92.36 71.57 18.15 93.64 71.23 18.92 2 0 21.32-999 ?-999 ?-999 ? O3 SO4 B 200 mGLU.B 34 90.14 70.63 18.11 89.89 71.60 18.15 88.88 69.25 16.59 88.99 70.12 15.73 89.18 69.54 18.05 87.90 69.89 18.83 2 0 17.95-999 ?-999 ?-999 ? O3 SO4 B 200 mVAL^B 35 88.52 68.00 16.32 88.49 67.42 17.13 86.73 67.78 14.69 85.86 67.33 15.44 88.21 67.53 14.98 88.55 66.03 14.89 3 0 16.81-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL^B 36 86.44 68.51 13.61 87.23 68.80 13.08 84.67 68.47 11.83 85.53 68.34 10.96 85.06 68.84 13.27 84.79 70.36 13.45 3 0 14.01-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL^B 37 83.37 68.33 11.59 82.78 68.44 12.39 82.39 69.37 9.66 81.71 70.15 10.33 82.86 68.04 10.25 81.64 67.06 10.27 3 0 12.78-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL^B 38 82.80 69.64 8.42 83.39 68.94 8.03 81.31 70.41 6.76 81.53 69.53 5.93 82.41 70.86 7.71 83.59 71.43 6.88 3 0 14.26-999 ?-999 ?-999 ? O1 SO4 B 200 mTYR^B 39 80.12 71.00 6.88 80.08 71.72 7.57 78.06 71.74 5.63 77.98 72.77 6.30 79.00 70.60 6.03 78.21 69.50 6.74 3 0 12.96-999 ?-999 ?-999 ? O1 SO4 B 200 mTHR^B 40 77.34 71.55 4.53 77.49 70.66 4.09 75.02 71.96 4.00 74.86 70.78 3.72 76.42 72.56 4.02 76.80 72.96 2.58 2 0 14.07-999 ?-999 ?-999 ? O1 SO4 B 200 mARG^B 41 74.01 72.77 4.28 74.25 73.72 4.51 72.18 72.22 2.79 72.55 73.08 1.99 72.65 72.25 4.24 71.69 73.08 5.10 2 0 12.81-999 ?-999 ?-999 ? O4 SO4 B 200 mLEU.B 42 71.36 71.22 2.48 71.14 70.61 3.23 69.33 71.24 1.11 68.59 70.40 0.57 70.85 71.06 1.13 71.26 69.69 0.59 3 0 15.14-999 ?-999 ?-999 ? O4 SO4 B 200 mTYR.B 43 68.87 72.34 1.70 69.60 72.89 2.11 67.38 74.19 2.07 68.32 74.77 2.62 67.46 72.70 1.75 66.71 71.88 2.81 3 0 15.02-999 ?-999 ?-999 ? O4 SO4 B 200 mALA.B 44 66.24 74.80 1.72 65.56 74.20 1.31 65.81 76.59 3.40 64.98 76.00 4.09 66.03 76.22 1.94 64.84 76.70 1.10 2 0 16.53-999 ?-999 ?-999 ? O4 SO4 B 200 mARG.B 45 66.57 77.58 3.86 67.20 77.95 3.19 67.24 79.38 5.31 68.10 79.65 4.48 66.46 78.07 5.23 67.07 77.06 6.22 2 0 14.93-999 ?-999 ?-999 ? O4 SO4 B 200 mALA.B 46 66.92 80.19 6.31 66.18 79.87 6.90 68.95 81.18 7.14 69.13 80.12 7.75 67.61 81.46 6.47 66.79 82.41 7.34 2 0 16.51-999 ?-999 ?-999 ? O4 SO4 B 200 mGLY.B 47 69.90 82.10 6.99 69.66 82.88 6.42 72.42 81.44 6.88 72.41 81.26 5.67 71.19 81.94 7.64-999.99-999.99-999.99 1 0 16.27-999 ?-999 ?-999 ? O4 SO4 B 200 mLEU.B 48 73.49 81.22 7.64 73.36 81.43 8.61 74.48 79.31 6.57 74.01 78.46 7.32 74.74 80.73 7.08 75.82 80.72 8.17 3 0 16.18-999 ?-999 ?-999 ? O3 SO4 B 200 mPRO.B 49 74.76 79.05 5.29 75.11 79.81 4.74 75.51 76.65 5.30 75.15 75.48 5.45 74.52 77.69 4.79 74.56 77.86 3.26 3 0 15.59-999 ?-999 ?-999 ? O4 SO4 B 200 mMETB 50 76.75 77.06 5.59 76.92 78.03 5.43 77.76 76.06 7.61 77.49 77.06 8.29 77.74 76.11 6.09 79.15 76.44 5.59 2 0 14.91-999 ?-999 ?-999 ? O1 SO4 B 200 mSER.B 51 78.09 74.88 8.14 78.29 74.17 7.46 79.31 73.75 9.91 79.86 73.10 9.02 78.15 74.68 9.58 76.85 74.02 10.07 2 0 11.95-999 ?-999 ?-999 ? O3 SO4 B 200 mTHR.B 52 79.70 73.71 11.18 79.21 74.33 11.79 80.26 72.13 12.88 79.56 72.74 13.69 80.76 72.81 11.61 82.10 73.53 11.93 2 0 11.81-999 ?-999 ?-999 ? O3 SO4 B 200 mARG.B 53 80.61 70.86 13.05 81.17 70.48 12.32 81.21 69.06 14.59 81.76 68.40 13.70 80.17 70.11 14.23 78.82 69.44 13.96 2 0 -9.50-999 ?-999 ?-999 ? O1 SO4 B 200s mLEU.B 54 81.47 68.91 15.88 80.95 69.51 16.49 82.17 66.56 15.72 81.03 66.11 15.65 82.44 67.93 16.35 82.39 67.82 17.88 3 0 11.08-999 ?-999 ?-999 ? O1 SO4 B 200 mLEU~B 55 83.23 65.91 15.26 84.10 66.39 15.37 82.46 63.58 15.59 81.60 62.79 15.20 83.09 64.60 14.64 84.47 64.11 14.19 3 0 11.91-999 ?-999 ?-999 ? O1 SO4 B 200 mARG~B 56 82.89 63.60 16.85 83.58 64.30 17.05 80.89 62.86 18.12 80.20 61.91 18.50 82.37 62.66 17.82 83.20 62.69 19.11 2 0 11.84-999 ?-999 ?-999 ? O1 SO4 B 200 mILE~B 57 80.38 64.08 17.95 81.04 64.77 17.67 78.20 63.91 16.92 77.14 63.30 16.99 78.96 64.33 18.18 78.67 65.82 18.47 3 0 8.24-999 ?-999 ?-999 ? O1 SO4 B 200 mTRP~B 58 78.77 64.24 15.76 79.63 64.75 15.87 78.00 62.37 14.38 76.98 61.90 13.87 78.19 63.89 14.46 79.14 64.35 13.33 3 0 7.46-999 ?-999 ?-999 ? O1 SO4 B 200 mASN~B 59 78.98 61.64 14.90 79.73 62.18 15.29 78.11 59.53 15.99 77.99 58.30 16.02 78.96 60.18 14.91 80.39 59.64 15.02 2 0 10.03-999 ?-999 ?-999 ? O1 SO4 B 200 mGLU.B 60 77.51 60.31 16.87 77.67 61.29 16.75 75.40 59.13 17.41 74.88 59.53 16.37 76.70 59.72 17.93 76.36 60.76 19.00 2 0 9.02-999 ?-999 ?-999 ? O1 SO4 B 200 mTHR^B 61 74.90 58.15 18.15 75.45 57.90 18.94 72.58 58.18 18.65 72.86 58.66 19.75 73.65 57.50 17.81 73.69 55.98 18.13 2 0 9.71-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL^B 62 71.36 58.24 18.13 71.28 57.82 17.22 69.03 57.99 18.79 68.88 57.15 17.90 70.26 58.88 18.82 69.92 60.24 18.18 3 0 7.85-999 ?-999 ?-999 ? O2 SO4 B 200 mASP^B 63 68.15 58.17 19.77 68.40 58.88 20.43 65.70 58.26 20.03 65.47 58.81 21.11 66.93 57.37 19.85 67.02 56.37 21.00 2 0 10.01-999 ?-999 ?-999 ? O2 SO4 B 200 mTHR^B 64 64.94 58.40 18.95 65.29 57.92 18.14 62.58 58.21 19.20 62.77 57.21 19.89 63.71 59.19 18.94 63.48 59.86 17.57 2 0 9.85-999 ?-999 ?-999 ? O2 SO4 B 200 mGLY.B 65 61.40 58.48 18.65 61.37 59.32 18.10 60.22 56.41 17.90 59.15 55.83 17.70 60.27 57.60 18.85-999.99-999.99-999.99 1 0 13.36-999 ?-999 ?-999 ? O2 SO4 B 200 mALA.B 66 61.36 56.04 17.33 62.15 56.59 17.60 62.65 54.01 16.53 62.92 53.19 15.65 61.42 54.93 16.38 61.34 55.46 14.95 2 0 14.61-999 ?-999 ?-999 ? O2 SO4 B 200 mGLY^B 67 63.38 54.14 17.64 63.07 54.84 18.28 65.90 53.93 17.63 65.97 55.08 17.19 64.54 53.29 17.86-999.99-999.99-999.99 1 0 14.45-999 ?-999 ?-999 ? O2 SO4 B 200 mPRO^B 68 67.01 53.22 17.92 66.83 52.30 18.27 68.69 54.01 16.24 68.35 53.19 15.39 68.35 53.78 17.72 69.27 52.71 18.34 3 0 12.99-999 ?-999 ?-999 ? O2 SO4 B 200 mGLN^B 69 69.34 55.13 15.94 69.54 55.72 16.73 70.83 56.49 14.52 71.01 57.27 15.47 69.72 55.45 14.57 68.50 55.94 13.78 2 0 11.49-999 ?-999 ?-999 ? O1 SO4 B 200 mPRO^B 70 71.61 56.52 13.43 71.39 55.85 12.73 72.16 58.93 13.38 71.08 59.20 12.88 72.70 57.50 13.34 73.33 57.19 11.98 3 0 9.65-999 ?-999 ?-999 ? O1 SO4 B 200 mARG.B 71 72.92 59.83 13.99 73.76 59.48 14.40 72.54 61.69 12.56 71.65 62.40 12.10 72.51 61.24 14.02 73.49 62.07 14.85 2 0 -5.89-999 ?-999 ?-999 ? O1 SO4 B 200s mPHE^B 72 73.58 61.25 11.85 74.21 60.69 12.38 74.05 60.27 9.66 75.04 59.61 9.93 73.77 61.56 10.43 74.95 62.52 10.23 3 0 7.83-999 ?-999 ?-999 ? O1 SO4 B 200 mALA^B 73 73.18 59.92 8.72 72.42 60.56 8.61 73.88 58.96 6.51 73.25 59.67 5.73 73.34 58.69 7.92 72.02 57.94 7.82 2 0 11.44-999 ?-999 ?-999 ? O1 SO4 B 200 mTYR^B 74 75.03 58.38 6.20 75.42 57.83 6.94 74.82 57.88 3.80 74.41 56.73 3.93 75.66 58.54 4.88 77.06 57.91 4.90 3 0 14.31-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL^B 75 74.54 58.61 2.71 74.90 59.54 2.71 74.42 58.17 0.25 73.76 58.01 -0.78 73.76 58.02 1.62 72.34 58.62 1.53 3 0 16.83-999 ?-999 ?-999 ? O1 SO4 B 200 mGLY^B 76 75.71 58.47 0.23 76.14 58.59 1.12 76.74 60.03 -1.42 77.05 60.85 -0.55 76.39 58.60 -1.04-999.99-999.99-999.99 1 0 19.37-999 ?-999 ?-999 ? O1 SO4 B 200 mHIS.B 77 76.67 60.33 -2.71 76.37 59.57 -3.29 75.86 62.44 -3.82 76.05 63.56 -4.29 77.01 61.65 -3.21 78.16 61.53 -4.22 3 0 20.47-999 ?-999 ?-999 ? O1 SO4 B 200 mVAL.B 78 74.67 61.86 -3.79 74.64 60.96 -3.37 72.38 62.60 -3.31 72.36 61.83 -2.36 73.50 62.54 -4.33 72.99 61.83 -5.61 3 0 20.69-999 ?-999 ?-999 ? O1 SO4 B 200 mTHR.B 79 71.45 63.54 -3.50 71.62 64.13 -4.29 69.09 63.02 -3.30 69.08 62.88 -4.52 70.30 63.66 -2.61 69.96 65.14 -2.30 2 0 18.72-999 ?-999 ?-999 ? O1 SO4 B 200 mPRO.B 80 68.05 62.65 -2.52 68.18 62.83 -1.55 65.92 62.90 -3.90 65.91 64.13 -3.76 66.85 62.02 -3.08 66.14 61.47 -1.84 3 0 20.02-999 ?-999 ?-999 ? O1 SO4 B 200 mGLU.B 81 65.12 62.25 -4.74 65.25 61.26 -4.72 62.86 63.17 -4.84 62.51 62.42 -3.93 64.15 62.91 -5.61 63.87 62.01 -6.83 2 0 22.72-999 ?-999 ?-999 ? O4 SO4 B 200