HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 12-JAN-07 2OJL COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PARAPERTUSSIS; SOURCE 3 ORGANISM_TAXID: 257311; SOURCE 4 STRAIN: 12822; SOURCE 5 ATCC: BAA-587; SOURCE 6 GENE: BPP1426; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.BENACH,H.NEELY,J.SEETHARAMAN,H.WANG,Y.FANG,K.CUNNINGHAM,L.C.MA, AUTHOR 2 R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,J.F.HUNT, AUTHOR 3 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 28 8 HET MSE B 28 8 SSBOND 1 CYS A 16 CYS A 19 1555 1555 2.05 SSBOND 2 CYS B 16 CYS B 19 1555 1555 2.03 mHIS.A 7 19.69 9.76 38.83 18.77 10.00 38.52 22.16 10.14 38.52 22.27 10.00 37.30 21.07 9.40 39.29 21.30 7.90 39.17 3 0 1000.00-999 ?-999 ?-999 ? mPRO.A 8 23.00 10.92 39.22 22.82 10.97 40.20 25.00 10.60 37.90 25.22 9.53 38.46 24.08 11.64 38.53 24.74 12.43 39.66 3 0 1000.00-999 ?-999 ?-999 ? mPRO.A 9 25.56 10.90 36.71 25.30 11.81 36.36 27.83 9.75 36.56 28.47 10.62 37.16 26.45 10.00 35.99 26.53 10.65 34.60 3 0 1000.00-999 ?-999 ?-999 ? mARG^A 10 28.29 8.50 36.38 27.65 7.88 35.92 30.49 8.04 35.56 30.23 7.26 34.64 29.62 8.11 36.81 29.61 6.74 37.49 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 11 31.53 8.86 35.53 31.61 9.46 36.32 33.71 8.12 34.88 34.26 8.42 35.94 32.46 8.85 34.41 32.81 10.27 33.95 3 0 1000.00-999 ?-999 ?-999 ? mALA^A 12 34.16 7.15 34.10 33.64 7.00 33.26 36.44 6.54 33.42 36.19 6.38 32.22 35.33 6.38 34.46 34.97 4.90 34.61 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 13 37.63 6.83 33.88 37.67 6.94 34.87 39.78 5.93 33.37 40.40 6.00 34.43 38.76 6.98 32.99 39.42 8.36 33.10 3 0 1000.00-999 ?-999 ?-999 ? mGLN^A 14 39.94 4.93 32.51 39.37 4.99 31.69 42.12 4.14 31.93 42.06 4.36 30.72 40.86 3.84 32.75 40.24 2.53 32.32 2 0 1000.00-999 ?-999 ?-999 ? mTYR^A 15 43.28 4.12 32.61 43.20 3.87 33.58 45.65 3.44 32.26 45.74 2.86 33.34 44.55 4.45 31.97 45.02 5.84 32.44 3 0 1000.00-999 ?-999 ?-999 ? mCSS^A 16 46.53 3.25 31.28 46.33 3.78 30.45 48.58 2.94 32.51 49.13 4.02 32.36 47.66 2.35 31.43 48.41 2.20 30.11 2 0 1000.00-999 ?-999 ?-999 ? mTHR.A 17 48.73 2.20 33.61 48.23 1.34 33.60 51.03 2.75 34.40 51.65 3.80 34.62 49.55 2.63 34.72 49.39 1.66 35.92 2 0 1000.00-999 ?-999 ?-999 ? mGLN.A 18 51.61 1.69 33.86 50.99 0.92 33.71 53.42 2.66 32.41 54.60 2.99 32.26 53.03 1.69 33.51 53.47 0.27 33.13 2 0 1000.00-999 ?-999 ?-999 ? mCSS.A 19 52.44 3.14 31.64 51.52 2.81 31.86 52.83 5.51 31.11 53.22 6.43 30.39 52.73 4.08 30.56 51.61 4.07 29.52 2 0 1000.00-999 ?-999 ?-999 ? mGLN.A 20 52.48 5.67 32.38 52.19 4.83 32.84 51.44 7.89 32.49 51.64 9.10 32.34 52.53 6.98 33.03 53.90 7.63 32.83 2 0 1000.00-999 ?-999 ?-999 ? mTRP~A 21 50.27 7.33 32.18 50.20 6.34 32.33 48.27 8.67 32.75 47.20 9.19 32.49 49.19 8.14 31.65 48.37 7.36 30.61 3 0 1000.00-999 ?-999 ?-999 ? mLEU~A 22 48.71 8.53 34.01 49.59 8.07 34.10 47.78 10.56 35.02 46.69 11.08 35.22 47.95 9.04 35.13 48.65 8.70 36.45 3 0 1000.00-999 ?-999 ?-999 ? mLEU~A 23 48.87 11.25 34.71 49.69 10.69 34.57 47.74 13.17 33.62 46.96 14.08 33.93 48.81 12.72 34.59 50.15 13.31 34.15 3 0 1000.00-999 ?-999 ?-999 ? mARG~A 24 47.70 12.58 32.43 48.39 11.87 32.29 45.29 12.58 31.86 44.32 13.28 31.53 46.70 12.99 31.45 47.06 12.47 30.05 2 0 1000.00-999 ?-999 ?-999 ? mALA~A 25 45.16 11.45 32.56 46.01 10.96 32.74 43.33 11.98 34.05 42.18 12.41 34.00 43.86 11.01 33.00 43.94 9.59 33.60 2 0 1000.00-999 ?-999 ?-999 ? mALA~A 26 44.18 12.32 35.02 45.08 11.90 34.94 43.52 14.65 35.56 42.69 15.37 36.13 43.80 13.24 36.09 44.89 13.29 37.15 2 0 1000.00-999 ?-999 ?-999 ? mTRP~A 27 44.20 15.04 34.51 44.86 14.37 34.16 42.57 16.40 33.30 41.81 17.33 33.50 43.98 16.36 33.92 45.03 16.67 32.85 3 0 1000.00-999 ?-999 ?-999 ? mMETA 28 42.26 15.37 32.53 42.98 14.68 32.43 39.84 15.23 32.92 38.79 15.84 32.73 40.95 15.30 31.88 40.89 14.08 30.97 2 0 1000.00-999 ?-999 ?-999 ? mALA~A 29 40.07 14.49 34.01 40.95 14.02 34.05 38.75 15.79 35.58 37.58 16.15 35.80 39.06 14.40 35.06 39.58 13.51 36.21 2 0 1000.00-999 ?-999 ?-999 ? mGLN~A 30 39.79 16.59 35.81 40.68 16.19 35.61 38.90 18.84 35.28 38.10 19.68 35.65 39.59 17.95 36.31 40.94 18.56 36.71 2 0 1000.00-999 ?-999 ?-999 ? mGLU~A 31 39.22 18.66 34.00 39.91 17.95 33.83 37.08 19.20 32.96 36.28 20.12 32.78 38.59 19.46 32.96 39.15 19.09 31.57 2 0 1000.00-999 ?-999 ?-999 ? mLEU~A 32 36.68 17.94 33.17 37.41 17.27 33.30 34.58 18.09 34.45 33.47 18.63 34.39 35.27 17.60 33.18 35.09 16.08 33.06 3 0 1000.00-999 ?-999 ?-999 ? mLEU~A 33 35.23 17.91 35.59 36.12 17.47 35.52 34.59 19.85 37.00 33.66 20.39 37.63 34.62 18.33 36.84 35.33 17.67 38.03 3 0 1000.00-999 ?-999 ?-999 ? mSER~A 34 35.55 20.55 36.43 36.24 20.00 35.95 34.50 22.58 35.58 33.97 23.66 35.83 35.57 22.00 36.51 36.95 22.57 36.16 2 0 1000.00-999 ?-999 ?-999 ? mTHR~A 35 34.20 21.86 34.51 34.71 21.00 34.44 31.77 21.91 33.90 30.85 22.73 33.82 33.20 22.31 33.54 33.51 21.76 32.13 2 0 1000.00-999 ?-999 ?-999 ? mPHE~A 36 31.57 20.66 34.29 32.39 20.09 34.33 29.90 20.20 36.10 28.73 20.17 36.47 30.24 20.18 34.62 30.07 18.77 34.07 3 0 1000.00-999 ?-999 ?-999 ? mGLY~A 37 30.93 20.25 36.94 31.83 20.26 36.50 29.80 19.20 38.89 29.96 18.02 38.57 30.71 20.28 38.37-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mALA~A 38 28.82 19.60 39.71 28.79 20.59 39.86 26.93 17.97 39.35 26.15 17.11 39.77 27.87 18.68 40.32 27.07 19.40 41.40 2 0 1000.00-999 ?-999 ?-999 ? mASP~A 39 26.97 18.33 38.07 27.61 19.06 37.84 26.62 16.21 36.93 25.94 15.38 36.36 26.11 17.65 37.10 26.12 18.34 35.75 2 0 1000.00-999 ?-999 ?-999 ? mLEU~A 40 27.83 15.97 37.43 28.28 16.76 37.84 28.40 14.02 38.73 28.66 14.70 39.73 28.41 14.64 37.35 29.85 14.70 36.84 3 0 1000.00-999 ?-999 ?-999 ? mGLY.A 41 28.10 12.73 38.82 27.88 12.28 37.95 29.52 11.93 40.59 29.83 12.13 41.76 28.09 12.08 40.11-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLU^A 42 30.41 11.59 39.66 30.04 11.44 38.74 32.65 11.13 38.73 32.12 10.87 37.65 31.82 11.43 39.99 32.01 10.28 40.97 2 0 1000.00-999 ?-999 ?-999 ? mVAL^A 43 33.96 11.22 38.90 34.25 11.53 39.80 35.91 10.01 38.52 36.59 10.45 39.46 34.89 10.89 37.85 35.58 12.12 37.24 3 0 1000.00-999 ?-999 ?-999 ? mALA^A 44 36.00 8.77 38.07 35.37 8.54 37.32 38.17 7.60 37.79 38.08 7.46 36.57 36.95 7.83 38.66 36.25 6.52 38.92 2 0 1000.00-999 ?-999 ?-999 ? mLEU^A 45 39.33 7.58 38.45 39.22 7.75 39.43 40.87 5.87 38.09 41.05 5.47 39.25 40.61 7.35 37.79 41.68 8.27 38.36 3 0 1000.00-999 ?-999 ?-999 ? mVAL^A 46 40.86 5.05 37.04 40.73 5.51 36.16 42.31 3.04 36.55 42.46 2.99 35.33 41.03 3.61 37.19 39.80 2.88 36.53 3 0 1000.00-999 ?-999 ?-999 ? mPRO^A 47 43.27 2.61 37.40 43.06 2.72 38.37 44.26 0.89 35.97 43.42 0.03 36.26 44.53 2.05 36.90 45.24 1.60 38.19 3 0 1000.00-999 ?-999 ?-999 ? mGLY^A 48 44.96 0.83 34.85 45.63 1.57 34.73 46.05 -0.82 33.37 47.14 -0.46 33.81 44.76 -0.22 33.89-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mTHR.A 49 45.92 -1.72 32.40 44.97 -1.87 32.12 47.57 -1.81 30.51 47.14 -0.75 30.09 47.06 -2.43 31.82 46.70 -3.89 31.57 2 0 1000.00-999 ?-999 ?-999 ? mGLY.A 50 48.51 -2.53 29.89 48.76 -3.39 30.34 48.27 -1.36 27.61 47.20 -1.81 27.23 49.12 -2.08 28.64-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.A 51 48.79 -0.21 27.17 49.66 0.05 27.60 46.68 0.94 26.32 46.02 1.36 25.36 48.14 0.59 26.15-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mVAL.A 52 46.15 0.80 27.53 46.78 0.47 28.24 44.47 2.58 28.10 45.20 3.21 28.86 44.75 1.11 27.75 44.16 0.25 28.90 3 0 1000.00-999 ?-999 ?-999 ? mPHE^A 53 43.42 3.11 27.50 42.97 2.50 26.84 41.55 4.55 27.29 41.31 4.79 26.11 42.97 4.45 27.80 43.82 5.54 27.13 3 0 1000.00-999 ?-999 ?-999 ? mARG^A 54 40.60 4.35 28.21 40.95 4.20 29.13 38.41 5.26 28.83 38.78 5.42 29.99 39.19 4.36 27.88 38.61 2.94 27.97 2 0 1000.00-999 ?-999 ?-999 ? mILE^A 55 37.35 5.84 28.32 37.19 5.64 27.35 35.07 6.26 28.93 34.59 6.14 27.78 36.51 6.71 29.14 36.68 8.19 28.75 3 0 1000.00-999 ?-999 ?-999 ? mHIS^A 56 34.38 5.97 30.02 34.91 6.08 30.87 32.07 6.51 30.68 32.49 7.22 31.61 32.99 5.54 29.97 32.85 4.15 30.59 3 0 1000.00-999 ?-999 ?-999 ? mTYR^A 57 30.82 6.55 30.25 30.66 5.94 29.47 28.70 6.41 31.25 27.92 5.96 30.41 29.79 7.39 30.84 29.25 8.38 29.80 3 0 1000.00-999 ?-999 ?-999 ? mASN.A 58 28.67 6.06 32.52 29.35 6.53 33.08 27.92 3.78 32.26 26.95 3.16 31.81 27.72 5.09 33.04 26.27 5.55 32.89 2 0 1000.00-999 ?-999 ?-999 ? mGLY.A 59 29.17 3.37 32.08 29.87 3.97 32.48 29.45 2.29 29.86 30.08 1.50 29.14 29.46 2.15 31.36-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mALA^A 60 28.75 3.28 29.34 28.29 3.86 30.02 30.01 4.06 27.40 30.64 4.87 28.06 28.67 3.50 27.91 27.54 4.47 27.59 2 0 1000.00-999 ?-999 ?-999 ? mPRO^A 61 30.44 3.60 26.23 29.82 2.92 25.82 31.65 5.54 25.28 30.68 6.01 24.70 31.71 4.05 25.63 31.84 3.16 24.41 3 0 1000.00-999 ?-999 ?-999 ? mLEU^A 62 32.71 6.27 25.63 33.44 5.76 26.09 34.05 7.93 24.56 34.10 8.76 23.64 32.77 7.69 25.36 32.78 8.45 26.68 3 0 1000.00-999 ?-999 ?-999 ? mTRP^A 63 35.09 7.18 24.90 34.91 6.55 25.66 37.22 6.04 24.52 37.13 5.45 25.60 36.37 7.28 24.23 37.12 8.54 24.67 3 0 1000.00-999 ?-999 ?-999 ? mASP^A 64 37.99 5.63 23.52 37.93 6.19 22.69 39.99 4.66 22.65 39.76 4.79 21.45 38.86 4.47 23.65 38.09 3.19 23.32 2 0 1000.00-999 ?-999 ?-999 ? mARG~A 65 41.22 4.70 23.16 41.26 4.59 24.15 42.37 3.89 21.13 42.73 4.25 20.02 42.38 4.89 22.30 43.67 4.74 23.13 2 0 1000.00-999 ?-999 ?-999 ? mGLU~A 66 41.95 2.67 21.40 41.68 2.54 22.36 40.88 1.90 19.27 41.03 1.41 18.15 41.89 1.62 20.39 41.55 0.29 21.04 2 0 1000.00-999 ?-999 ?-999 ? mVAL~A 67 39.85 2.69 19.56 39.83 3.05 20.50 39.03 4.38 17.95 39.13 4.53 16.74 38.84 3.00 18.56 37.43 2.92 19.16 3 0 1000.00-999 ?-999 ?-999 ? mASP~A 68 39.07 5.40 18.82 38.98 5.15 19.79 40.67 7.10 18.01 40.94 8.06 17.29 39.24 6.78 18.36 38.78 7.74 19.45 2 0 1000.00-999 ?-999 ?-999 ? mGLY~A 69 41.60 6.30 18.52 41.26 5.55 19.09 43.53 7.71 19.05 42.84 8.73 19.20 43.01 6.54 18.24-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.A 70 44.73 7.57 19.60 45.17 6.69 19.42 44.54 8.99 21.65 43.81 8.18 22.20 45.31 8.63 20.39-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mPHE.A 71 44.71 10.23 22.09 45.33 10.78 21.52 43.10 11.87 22.93 43.34 12.61 21.98 44.04 10.73 23.29 45.10 11.16 24.30 3 0 1000.00-999 ?-999 ?-999 ? mPRO.A 72 42.02 12.03 23.70 41.95 11.37 24.44 41.46 14.50 23.79 42.18 14.73 24.76 41.03 13.07 23.46 39.85 12.64 24.31 3 0 1000.00-999 ?-999 ?-999 ? mGLU~A 73 41.03 15.44 22.96 40.50 15.11 22.18 40.24 17.26 24.21 39.13 16.75 24.16 41.32 16.85 23.20 41.13 17.58 21.87 2 0 1000.00-999 ?-999 ?-999 ? mALA~A 74 40.58 18.17 25.11 41.52 18.51 25.03 38.30 19.01 25.48 37.22 18.68 25.97 39.62 18.60 26.13 40.20 19.75 26.94 2 0 1000.00-999 ?-999 ?-999 ? mLYS~A 75 38.39 19.75 24.38 39.32 19.94 24.08 36.28 19.06 23.26 35.06 19.11 23.50 37.19 20.21 23.68 37.64 21.01 22.46 2 0 1000.00-999 ?-999 ?-999 ? mVAL~A 76 36.85 18.02 22.66 37.84 18.10 22.54 35.45 16.09 23.37 34.28 15.72 23.32 36.07 16.88 22.21 36.93 15.92 21.37 3 0 1000.00-999 ?-999 ?-999 ? mLEU~A 77 36.25 15.83 24.39 37.18 16.18 24.28 34.56 15.78 26.17 33.58 15.11 26.50 35.78 15.09 25.56 36.89 15.00 26.60 3 0 1000.00-999 ?-999 ?-999 ? mLYS~A 78 34.63 17.09 26.32 35.50 17.48 26.01 32.26 17.76 26.06 31.16 17.65 26.59 33.53 17.86 26.90 33.92 19.33 27.05 2 0 1000.00-999 ?-999 ?-999 ? mGLN~A 79 32.42 17.82 24.74 33.36 17.93 24.42 30.63 16.35 23.92 29.40 16.23 23.94 31.27 17.73 23.84 31.69 18.01 22.40 2 0 1000.00-999 ?-999 ?-999 ? mARG~A 80 31.45 15.31 23.98 32.42 15.55 23.96 30.18 13.69 25.36 29.18 12.99 25.37 30.94 13.94 24.05 32.07 12.93 23.86 2 0 1000.00-999 ?-999 ?-999 ? mVAL~A 81 30.67 14.27 26.45 31.51 14.80 26.31 28.70 14.90 27.67 27.66 14.45 28.15 30.00 14.10 27.73 30.88 14.63 28.90 3 0 1000.00-999 ?-999 ?-999 ? mARG~A 82 28.76 16.07 27.07 29.67 16.30 26.73 26.48 16.14 26.18 25.31 16.22 26.54 27.57 16.91 26.92 27.92 18.16 26.13 2 0 1000.00-999 ?-999 ?-999 ? mASP~A 83 26.88 15.41 25.14 27.86 15.49 24.96 25.11 13.69 25.22 23.92 13.50 24.98 25.95 14.59 24.34 26.67 13.73 23.33 2 0 1000.00-999 ?-999 ?-999 ? mHIS~A 84 25.77 13.08 26.21 26.73 13.35 26.27 24.40 12.76 28.23 23.39 12.27 28.75 25.12 12.11 27.11 26.13 11.14 27.72 3 0 1000.00-999 ?-999 ?-999 ? mLEU~A 85 24.93 13.90 28.73 25.78 14.22 28.30 23.03 15.29 29.33 22.90 15.53 28.11 24.31 14.59 29.81 25.29 15.60 30.37 3 0 1000.00-999 ?-999 ?-999 ? mPRO.B 9 40.03 -2.19 45.36 40.15 -2.85 44.61 39.50 0.18 45.92 40.26 0.78 45.19 39.86 -1.22 46.47 41.18 -1.18 47.25 3 0 1000.00-999 ?-999 ?-999 ? mARG^B 10 38.32 0.65 46.32 37.83 0.04 46.94 38.03 3.08 46.83 37.47 3.05 47.94 37.83 1.94 45.85 36.33 1.83 45.56 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 11 38.82 4.06 46.44 39.24 3.94 45.55 38.16 6.33 46.75 38.16 6.58 45.54 39.01 5.22 47.33 40.49 5.69 47.35 3 0 1000.00-999 ?-999 ?-999 ? mALA^B 12 37.40 6.99 47.60 37.47 6.68 48.55 36.88 9.36 47.90 37.08 9.35 49.12 36.53 8.06 47.17 35.06 7.70 47.42 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 13 36.97 10.45 47.16 36.81 10.30 46.18 36.14 12.68 47.40 35.96 13.06 46.23 37.28 11.74 47.75 38.59 12.34 47.19 3 0 1000.00-999 ?-999 ?-999 ? mGLN^B 14 35.36 13.05 48.40 35.61 12.65 49.28 34.67 15.34 48.65 35.17 15.51 49.77 34.23 13.96 48.21 33.02 13.49 49.01 2 0 1000.00-999 ?-999 ?-999 ? mTYR^B 15 34.49 16.33 47.78 34.05 16.05 46.93 33.87 18.75 47.78 33.06 18.59 46.87 34.92 17.69 48.09 36.17 18.01 47.26 3 0 1000.00-999 ?-999 ?-999 ? mCSS^B 16 33.92 19.83 48.53 34.63 19.83 49.24 33.31 21.57 46.97 34.40 22.09 46.76 32.97 20.93 48.31 33.05 21.95 49.45 2 0 1000.00-999 ?-999 ?-999 ? mTHR.B 17 32.34 21.53 46.05 31.50 21.09 46.36 32.66 23.60 44.69 33.59 24.12 44.07 32.49 22.08 44.71 31.30 21.72 43.82 2 0 1000.00-999 ?-999 ?-999 ? mGLN.B 18 31.75 24.30 45.36 31.05 23.76 45.84 33.02 26.32 46.13 33.36 27.48 45.94 31.82 25.75 45.38 30.51 26.32 45.96 2 0 1000.00-999 ?-999 ?-999 ? mCSS.B 19 33.65 25.50 46.96 33.27 24.58 47.01 36.07 25.88 46.83 37.15 26.32 47.23 34.83 25.96 47.71 35.06 25.08 48.93 2 0 1000.00-999 ?-999 ?-999 ? mGLN.B 20 35.91 25.33 45.64 34.97 25.04 45.45 38.06 24.22 45.29 39.26 24.48 45.21 37.01 25.15 44.70 37.64 26.51 44.35 2 0 1000.00-999 ?-999 ?-999 ? mTRP~B 21 37.60 23.13 45.88 36.60 23.03 45.88 38.81 21.01 45.51 39.44 20.03 45.88 38.49 22.15 46.47 37.91 21.61 47.77 3 0 1000.00-999 ?-999 ?-999 ? mLEU~B 22 38.36 21.17 44.26 37.85 22.01 44.11 40.13 19.99 43.05 40.64 18.88 42.97 38.62 20.15 43.23 37.98 20.56 41.90 3 0 1000.00-999 ?-999 ?-999 ? mLEU~B 23 40.84 21.12 42.99 40.29 21.96 43.07 43.02 20.27 43.84 43.85 19.47 43.47 42.27 21.12 42.80 42.82 22.54 42.86 3 0 1000.00-999 ?-999 ?-999 ? mARG~B 24 42.72 20.45 45.12 42.01 21.14 45.30 42.95 18.24 46.14 43.71 17.32 46.51 43.40 19.68 46.14 43.22 20.32 47.52 2 0 1000.00-999 ?-999 ?-999 ? mALA~B 25 41.71 17.99 45.73 41.19 18.81 45.48 41.89 15.84 44.56 42.30 14.70 44.77 41.18 16.64 45.67 39.67 16.68 45.40 2 0 1000.00-999 ?-999 ?-999 ? mALA~B 26 42.02 16.47 43.39 41.65 17.40 43.35 44.17 15.61 42.52 44.78 14.68 42.01 42.68 15.79 42.27 42.45 16.60 40.99 2 0 1000.00-999 ?-999 ?-999 ? mTRP~B 27 44.75 16.51 43.30 44.13 17.23 43.61 46.37 15.18 44.51 47.27 14.37 44.26 46.16 16.43 43.66 46.59 17.66 44.44 3 0 1000.00-999 ?-999 ?-999 ? mMETB 28 45.54 15.04 45.54 44.86 15.77 45.65 45.39 12.60 45.70 46.05 11.58 45.96 45.63 13.90 46.44 44.64 14.04 47.58 2 0 1000.00-999 ?-999 ?-999 ? mALA~B 29 44.43 12.61 44.77 43.96 13.49 44.66 45.37 10.94 43.24 45.69 9.76 43.21 44.11 11.42 43.97 43.01 11.74 42.98 2 0 1000.00-999 ?-999 ?-999 ? mGLN~B 30 46.08 11.90 42.63 45.72 12.83 42.72 48.40 11.10 42.83 49.17 10.20 42.48 47.29 11.56 41.90 47.75 12.77 41.08 2 0 1000.00-999 ?-999 ?-999 ? mGLU~B 31 48.50 11.69 44.01 47.83 12.42 44.16 49.31 9.83 45.33 50.28 9.05 45.45 49.52 11.30 44.97 49.43 12.13 46.25 2 0 1000.00-999 ?-999 ?-999 ? mLEU~B 32 48.06 9.43 45.49 47.37 10.15 45.35 47.97 7.09 44.67 48.58 6.03 44.85 47.75 8.04 45.83 46.30 7.92 46.32 3 0 1000.00-999 ?-999 ?-999 ? mLEU~B 33 47.49 7.45 43.49 47.03 8.34 43.49 49.10 6.48 41.86 49.52 5.43 41.38 47.66 6.59 42.32 46.78 7.08 41.17 3 0 1000.00-999 ?-999 ?-999 ? mSER~B 34 49.88 7.55 42.00 49.43 8.36 42.39 52.06 6.65 42.57 53.03 6.00 42.21 51.26 7.50 41.57 51.86 8.90 41.49 2 0 1000.00-999 ?-999 ?-999 ? mTHR~B 35 51.63 6.64 43.83 50.81 7.19 43.98 51.88 4.39 44.90 52.73 3.50 44.93 52.29 5.86 44.87 52.04 6.48 46.26 2 0 1000.00-999 ?-999 ?-999 ? mPHE~B 36 50.57 4.13 44.90 49.97 4.93 44.83 49.74 2.12 43.64 49.57 0.90 43.56 50.09 2.76 44.98 48.88 2.72 45.91 3 0 1000.00-999 ?-999 ?-999 ? mGLY~B 37 49.65 2.94 42.60 49.80 3.90 42.82 48.18 1.45 41.22 47.10 1.70 41.77 49.34 2.43 41.27-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mALA~B 38 48.42 0.32 40.55 49.35 0.25 40.18 46.95 -1.42 41.65 46.03 -2.25 41.60 47.40 -0.72 40.38 47.90 -1.75 39.38 2 0 1000.00-999 ?-999 ?-999 ? mASP~B 39 47.58 -1.12 42.79 48.33 -0.47 42.72 45.81 -1.15 44.43 45.13 -1.64 45.33 47.14 -1.76 44.03 48.17 -1.55 45.15 2 0 1000.00-999 ?-999 ?-999 ? mLEU~B 40 45.44 -0.06 43.76 46.11 0.24 43.07 43.24 0.28 42.87 43.65 0.22 41.72 44.17 0.62 44.02 44.38 2.13 44.09 3 0 1000.00-999 ?-999 ?-999 ? mGLY.B 41 41.96 0.03 43.18 41.72 0.06 44.15 40.71 1.03 41.41 40.60 1.07 40.18 41.02 -0.27 42.13-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLU^B 42 40.59 2.10 42.17 40.72 1.94 43.15 40.24 4.49 42.65 40.15 4.22 43.85 40.30 3.40 41.60 38.94 3.36 40.90 2 0 1000.00-999 ?-999 ?-999 ? mVAL^B 43 40.31 5.73 42.19 40.46 5.80 41.20 39.10 7.72 42.39 39.30 8.20 41.27 40.15 6.87 43.08 41.45 7.68 43.24 3 0 1000.00-999 ?-999 ?-999 ? mALA^B 44 37.99 7.90 43.08 37.98 7.46 43.98 36.82 10.09 43.13 36.94 10.30 44.33 36.88 8.68 42.55 35.57 7.93 42.84 2 0 1000.00-999 ?-999 ?-999 ? mLEU^B 45 36.64 11.07 42.25 36.60 10.77 41.30 35.00 12.70 42.64 34.35 12.66 41.60 36.51 12.45 42.65 37.23 13.35 41.63 3 0 1000.00-999 ?-999 ?-999 ? mVAL^B 46 34.47 12.94 43.83 35.13 12.99 44.58 32.61 14.53 44.45 32.83 14.92 45.59 33.03 13.13 44.02 32.52 12.12 45.10 3 0 1000.00-999 ?-999 ?-999 ? mPRO^B 47 32.01 15.30 43.53 31.89 14.86 42.64 30.65 16.64 45.06 29.82 15.75 45.22 31.56 16.66 43.84 30.78 17.06 42.58 3 0 1000.00-999 ?-999 ?-999 ? mGLY^B 48 30.82 17.63 45.95 31.52 18.31 45.72 29.49 19.07 47.47 29.65 20.00 46.68 30.00 17.68 47.15-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mTHR.B 49 28.87 19.20 48.64 28.82 18.37 49.18 29.13 21.17 50.15 30.12 20.65 50.63 28.32 20.49 49.06 26.89 20.31 49.57 2 0 1000.00-999 ?-999 ?-999 ? mGLY.B 50 28.66 22.38 50.51 27.83 22.67 50.04 30.26 22.58 52.54 29.89 21.71 53.33 29.32 23.19 51.53-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.B 51 31.52 23.05 52.51 31.69 23.73 51.80 32.88 21.14 53.55 33.60 20.75 54.47 32.53 22.61 53.44-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mVAL.B 52 32.40 20.32 52.63 31.84 20.75 51.92 34.04 18.50 52.08 34.46 19.01 51.06 32.70 18.90 52.69 31.59 18.08 52.00 3 0 1000.00-999 ?-999 ?-999 ? mPHE^B 53 34.74 17.59 52.77 34.32 17.31 53.63 36.24 15.75 53.01 36.80 15.73 54.10 35.99 17.05 52.28 37.18 17.99 52.49 3 0 1000.00-999 ?-999 ?-999 ? mARG^B 54 35.80 14.65 52.40 35.40 14.82 51.50 36.59 12.34 52.07 36.52 12.44 50.85 35.88 13.33 53.00 34.49 12.80 53.30 2 0 1000.00-999 ?-999 ?-999 ? mILE^B 55 37.26 11.37 52.67 37.25 11.41 53.67 37.59 9.00 52.49 37.71 8.79 53.69 37.96 10.36 51.91 39.46 10.56 51.98 3 0 1000.00-999 ?-999 ?-999 ? mHIS^B 56 37.11 8.10 51.63 37.04 8.42 50.69 37.54 5.68 51.40 37.99 5.85 50.26 36.72 6.77 52.08 35.24 6.51 51.83 3 0 1000.00-999 ?-999 ?-999 ? mTYR^B 57 37.71 4.58 52.10 37.29 4.62 53.01 37.44 2.28 51.66 37.24 1.66 52.70 38.45 3.42 51.61 39.65 3.13 52.51 3 0 1000.00-999 ?-999 ?-999 ? mASN.B 58 36.79 2.02 50.52 37.08 2.58 49.75 34.63 1.32 51.39 34.11 0.43 52.06 35.76 0.99 50.42 36.31 -0.41 50.74 2 0 1000.00-999 ?-999 ?-999 ? mGLY.B 59 34.24 2.58 51.46 34.74 3.22 50.86 33.65 3.30 53.77 32.96 4.00 54.50 33.18 2.96 52.36-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mALA^B 60 34.81 2.77 54.16 35.27 2.19 53.49 35.92 4.47 55.52 36.48 4.93 54.52 35.33 3.06 55.49 36.42 2.05 55.89 2 0 1000.00-999 ?-999 ?-999 ? mPRO^B 61 35.79 5.17 56.65 35.32 4.70 57.40 37.86 6.57 56.86 38.43 5.83 57.66 36.33 6.53 56.73 35.62 7.09 57.97 3 0 1000.00-999 ?-999 ?-999 ? mLEU^B 62 38.48 7.41 56.05 37.88 7.92 55.43 40.24 9.00 56.50 41.25 9.27 57.15 39.93 7.56 56.09 40.53 7.30 54.71 3 0 1000.00-999 ?-999 ?-999 ? mTRP^B 63 39.37 9.91 56.10 38.62 9.54 55.55 38.22 12.08 56.33 37.38 11.78 55.47 39.53 11.33 56.44 40.57 11.99 55.54 3 0 1000.00-999 ?-999 ?-999 ? mASP^B 64 38.07 13.08 57.17 38.85 13.20 57.79 37.27 15.23 57.82 37.70 15.27 58.99 36.87 13.93 57.18 35.76 13.27 58.01 2 0 1000.00-999 ?-999 ?-999 ? mARG~B 65 37.13 16.33 57.08 36.78 16.17 56.16 36.86 17.87 58.99 37.52 18.41 59.88 37.47 17.65 57.60 36.99 18.74 56.65 2 0 1000.00-999 ?-999 ?-999 ? mGLU~B 66 35.60 17.47 59.16 35.18 17.05 58.36 35.54 16.87 61.60 35.59 17.35 62.72 34.94 17.65 60.45 33.45 17.27 60.38 2 0 1000.00-999 ?-999 ?-999 ? mVAL~B 67 36.01 15.65 61.31 35.93 15.36 60.35 38.08 15.08 62.57 38.50 15.48 63.65 36.59 14.82 62.36 36.38 13.31 62.03 3 0 1000.00-999 ?-999 ?-999 ? mASP~B 68 38.87 14.85 61.53 38.39 14.55 60.70 40.73 16.49 61.60 41.79 16.84 62.12 40.30 15.01 61.60 40.95 14.29 60.42 2 0 1000.00-999 ?-999 ?-999 ? mGLY~B 69 39.88 17.34 61.05 39.04 16.93 60.67 41.12 19.14 59.89 42.22 18.59 59.75 40.18 18.76 61.01-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mGLY.B 70 40.69 20.10 59.06 39.78 20.47 59.25 41.64 19.56 56.81 40.74 18.74 56.56 41.52 20.55 57.95-999.99-999.99-999.99 1 0 1000.00-999 ?-999 ?-999 ? mPHE.B 71 42.76 19.63 56.11 43.39 20.33 56.43 44.26 17.92 55.28 45.16 18.35 56.00 43.03 18.77 54.97 43.24 19.63 53.73 3 0 1000.00-999 ?-999 ?-999 ? mPRO.B 72 44.32 16.70 54.74 43.53 16.45 54.18 46.76 16.14 54.26 46.76 16.71 53.17 45.47 15.82 54.99 44.93 14.45 54.57 3 0 1000.00-999 ?-999 ?-999 ? mGLU~B 73 47.87 15.79 54.90 47.70 15.40 55.80 49.36 14.72 53.46 48.90 13.64 53.86 49.21 15.97 54.33 50.29 15.90 55.38 2 0 1000.00-999 ?-999 ?-999 ? mALA~B 74 50.02 14.85 52.32 50.35 15.77 52.13 50.78 12.50 52.23 50.35 11.36 52.05 50.22 13.69 51.45 51.16 14.06 50.31 2 0 1000.00-999 ?-999 ?-999 ? mLYS~B 75 51.75 12.77 53.10 52.01 13.74 53.16 51.35 10.99 54.77 51.36 9.76 54.85 52.36 11.72 53.90 53.43 12.30 54.83 2 0 1000.00-999 ?-999 ?-999 ? mVAL~B 76 50.47 11.74 55.43 50.56 12.72 55.28 48.46 10.31 55.47 48.13 9.18 55.82 49.45 11.13 56.29 48.68 12.22 57.08 3 0 1000.00-999 ?-999 ?-999 ? mLEU~B 77 47.98 10.88 54.37 48.32 11.81 54.20 47.61 8.87 53.02 46.96 7.82 53.08 47.04 10.20 53.50 46.69 11.09 52.30 3 0 1000.00-999 ?-999 ?-999 ? mLYS~B 78 48.86 8.90 52.55 49.29 9.81 52.55 49.63 6.61 53.16 49.40 5.43 52.90 49.52 7.69 52.06 50.90 8.02 51.52 2 0 1000.00-999 ?-999 ?-999 ? mGLN~B 79 49.97 7.02 54.38 50.13 8.01 54.45 48.78 5.40 55.82 48.74 4.18 56.02 50.10 6.09 55.49 50.63 6.81 56.74 2 0 1000.00-999 ?-999 ?-999 ? mARG~B 80 47.70 6.18 55.88 47.86 7.15 55.70 45.93 4.62 55.12 45.35 3.58 55.43 46.39 5.59 56.19 45.35 6.70 56.38 2 0 1000.00-999 ?-999 ?-999 ? mVAL~B 81 46.19 4.95 53.85 46.65 5.83 53.73 46.67 2.81 52.85 46.20 1.69 52.70 45.82 4.06 52.77 46.02 4.73 51.39 3 0 1000.00-999 ?-999 ?-999 ? mARG~B 82 47.98 3.02 53.09 48.25 3.97 53.20 48.46 0.96 54.31 48.51 -0.26 54.16 48.92 1.90 53.19 50.34 2.44 53.42 2 0 1000.00-999 ?-999 ?-999 ? mASP~B 83 47.99 1.53 55.40 47.96 2.53 55.36 46.35 -0.15 56.23 46.17 -1.19 56.87 47.55 0.76 56.54 47.10 1.73 57.68 2 0 1000.00-999 ?-999 ?-999 ? mHIS~B 84 45.55 0.23 55.25 45.79 1.09 54.80 44.64 -1.56 53.70 43.69 -2.30 53.42 44.42 -0.58 54.87 43.24 0.37 54.57 3 0 1000.00-999 ?-999 ?-999 ? mLEU~B 85 45.78 -1.58 53.11 46.42 -0.92 53.49 46.35 -3.93 52.53 46.62 -4.02 53.75 46.02 -2.54 51.99 47.15 -2.03 51.08 3 0 1000.00-999 ?-999 ?-999 ?