HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 07-JUL-06 2DSY COMPND HYPOTHETICAL PROTEIN TTHA0281; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 274; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: ROSETTA834(DE3); SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR N.OKAZAKI,M.KUMEI,A.SHINKAI,S.YOKOYAMA,RIKEN STRUCTURAL AUTHOR 2 GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 4 8 HET MSE A 15 8 HET MSE B 4 8 HET MSE B 15 8 HET MSE C 4 8 HET MSE C 15 8 HET MSE D 4 8 HET MSE D 15 8 HET MG B2001 1 HET NHE C1001 13 HET NHE C1002 12 SITE 1 AC1 5 ASP B 25 GLU B 26 HOH B2029 HOH B2037 SITE 1 AC2 8 GLY C 38 TRP C 40 ALA C 41 THR C 42 SITE 1 AC3 8 LYS A 44 GLU C 13 ALA C 16 ARG C 17 mGLY.A 3 12.38 16.03 44.05 11.99 16.83 44.49 14.32 14.52 43.96 15.32 15.01 43.46 12.95 14.83 43.39-999.99-999.99-999.99 1 0 15.39-999 ?-999 ?-999 ? C5' NHE C1002 mMETA 4 14.37 13.71 45.01 13.47 13.34 45.27 15.94 11.89 45.68 16.95 11.45 46.23 15.63 13.40 45.70 15.60 13.92 47.15 2 0 14.61-999 ?-999 ?-999 ? C5' NHE C1002 mGLY~A 5 15.08 11.10 45.06 14.30 11.58 44.66 14.64 9.13 43.75 14.03 9.88 43.02 15.29 9.67 45.00-999.99-999.99-999.99 1 0 18.01-999 ?-999 ?-999 ? C5' NHE C1002 mTHR~A 6 14.72 7.82 43.54 15.12 7.28 44.28 12.72 7.50 42.10 12.27 7.80 40.99 14.23 7.26 42.28 14.62 5.76 42.12 2 0 20.90-999 ?-999 ?-999 ? C5' NHE C1002 mLEU~A 7 11.96 7.38 43.19 12.46 7.20 44.04 10.12 8.95 42.90 9.36 9.28 41.99 10.51 7.51 43.09 9.81 6.94 44.31 3 0 22.53-999 ?-999 ?-999 ? C5' NHE C1002 mTHR~A 8 10.65 9.84 43.73 11.30 9.46 44.39 10.78 11.95 42.36 10.11 12.87 41.90 10.27 11.24 43.62 10.56 12.04 44.90 2 0 19.77-999 ?-999 ?-999 ? C5' NHE C1002 mARG~A 9 11.91 11.52 41.79 12.39 10.79 42.28 11.43 11.76 39.38 11.14 12.61 38.52 12.37 12.10 40.52 13.81 11.69 40.18 2 0 18.37-999 ?-999 ?-999 ? C5' NHE C1002 mTYR~A 10 10.90 10.54 39.41 11.24 9.98 40.17 8.63 10.85 38.58 8.06 11.32 37.60 9.92 10.08 38.42 9.66 8.56 38.56 3 0 22.00-999 ?-999 ?-999 ? C5' NHE C1002 mLEU~A 11 8.14 10.98 39.83 8.69 10.56 40.55 6.99 13.20 39.70 6.04 13.78 39.15 6.89 11.72 40.08 6.43 11.57 41.53 3 0 22.52-999 ?-999 ?-999 ? C5' NHE C1002 mGLU~A 12 8.15 13.80 39.99 8.79 13.23 40.49 8.36 15.36 38.08 7.75 16.32 37.57 8.42 15.19 39.59 9.80 15.63 40.12 2 0 19.34-999 ?-999 ?-999 ? C6' NHE C1002 mGLU~A 13 8.99 14.42 37.36 9.43 13.69 37.88 7.59 14.31 35.31 7.17 15.05 34.42 9.00 14.52 35.90 9.99 13.53 35.28 2 0 20.63-999 ?-999 ?-999 ? C6' NHE C1002 mALA~A 14 6.86 13.33 35.82 7.34 12.75 36.47 4.60 14.42 35.63 3.82 14.82 34.75 5.47 13.16 35.40 4.86 11.97 36.10 2 0 24.12-999 ?-999 ?-999 ? C6' NHE C1002 mMETA 15 4.74 15.05 36.79 5.39 14.63 37.42 4.37 17.48 36.21 3.53 18.30 35.82 3.96 16.27 37.07 4.02 16.61 38.57 2 0 23.12-999 ?-999 ?-999 ? C6' NHE C1002 mALA~A 16 5.66 17.55 35.88 6.23 16.84 36.30 5.63 18.38 33.56 5.55 19.33 32.76 6.20 18.57 34.99 7.71 18.51 34.97 2 0 21.16-999 ?-999 ?-999 ? C6' NHE C1002 mARG~A 17 5.20 17.17 33.25 5.33 16.50 33.98 3.07 16.97 31.96 2.44 16.71 30.94 4.59 16.87 31.95 5.00 15.47 31.49 2 0 24.58-999 ?-999 ?-999 ? C6' NHE C1002 mALA.A 18 2.46 17.31 33.10 3.08 17.46 33.87 0.49 18.60 32.33 1.19 19.59 32.16 1.00 17.44 33.17 0.51 17.58 34.60 2 0 26.64-999 ?-999 ?-999 ? C6' NHE C1002 mARG^A 19 -0.73 18.48 31.83 -1.13 17.58 32.03 -2.81 19.69 31.62 -3.44 18.71 32.02 -1.40 19.55 31.06 -1.50 19.20 29.58 2 0 28.99-999 ?-999 ?-999 ? C6' NHE C1002 mTYR^A 20 -3.30 20.92 31.68 -2.75 21.61 31.19 -5.48 21.89 31.42 -5.04 22.54 30.48 -4.52 21.22 32.40 -4.23 22.15 33.59 3 0 30.79-999 ?-999 ?-999 ? C6' NHE C1002 mGLU^A 21 -6.78 21.73 31.66 -7.00 21.17 32.46 -8.88 22.94 31.60 -9.19 22.44 32.69 -7.76 22.35 30.79 -8.33 21.33 29.78 2 0 34.19-999 ?-999 ?-999 ? C6' NHE C1002 mLEU^A 22 -9.50 23.99 31.05 -9.04 24.37 30.26 -11.90 23.80 30.85 -11.95 23.80 29.64 -10.75 24.52 31.58 -10.83 26.04 31.36 3 0 36.28-999 ?-999 ?-999 ? C2 NHE C1002 mILE.A 23 -12.78 23.18 31.61 -12.63 23.30 32.59 -15.22 22.85 31.61 -15.27 23.52 32.64 -13.88 22.38 31.05 -13.68 20.86 31.32 3 0 39.71-999 ?-999 ?-999 ? C6' NHE C1002 mALA.A 24 -16.32 22.48 30.94 -16.15 21.88 30.16 -18.29 22.00 32.35 -19.11 21.17 31.95 -17.64 22.96 31.35 -18.55 23.16 30.10 2 0 43.09-999 ?-999 ?-999 ? C6' NHE C1002 mASP.A 25 -17.94 22.12 33.63 -17.42 22.94 33.86 -18.46 21.59 36.04 -17.87 22.61 36.40 -18.33 21.08 34.60 -17.31 19.93 34.53 2 0 43.05-999 ?-999 ?-999 ? C6' NHE C1002 mGLU.A 26 -19.22 20.86 36.86 -19.73 20.14 36.40 -17.88 21.43 38.83 -17.67 22.38 39.58 -19.30 21.12 38.31 -19.88 19.90 39.06 2 0 42.34-999 ?-999 ?-999 ? O3 NHE C1001 mGLU.A 27 -16.94 20.58 38.42 -17.32 19.78 37.95 -14.85 21.27 37.35 -14.56 20.50 36.44 -15.51 20.76 38.64 -14.89 19.46 39.17 2 0 39.45-999 ?-999 ?-999 ? O3 NHE C1001 mPRO.A 28 -14.59 22.60 37.28 -14.70 23.08 38.14 -12.72 23.00 35.56 -12.34 23.43 34.47 -14.18 23.25 36.02 -14.39 24.76 36.30 3 0 38.47-999 ?-999 ?-999 ? C6' NHE C1002 mTYR^A 29 -11.91 22.33 36.38 -12.34 22.01 37.23 -10.24 20.60 35.87 -10.64 19.79 36.69 -10.52 22.09 36.04 -9.58 22.71 37.08 3 0 35.06-999 ?-999 ?-999 ? C6' NHE C1002 mTYR^A 30 -9.57 20.28 34.77 -9.38 21.09 34.21 -7.66 18.92 34.23 -7.10 19.88 33.72 -9.16 18.92 34.40 -9.78 18.56 33.05 3 0 34.79-999 ?-999 ?-999 ? C6' NHE C1002 mGLY^A 31 -7.00 17.84 34.64 -7.56 17.16 35.09 -5.27 16.27 34.05 -6.01 15.36 34.42 -5.56 17.71 34.43-999.99-999.99-999.99 1 0 31.78-999 ?-999 ?-999 ? C6' NHE C1002 mGLU^A 32 -4.21 16.08 33.27 -3.73 16.92 33.02 -2.29 14.76 32.52 -1.70 15.81 32.32 -3.80 14.75 32.83 -4.61 14.30 31.59 2 0 31.77-999 ?-999 ?-999 ? C6' NHE C1002 mILE.A 33 -1.67 13.58 32.47 -2.23 12.80 32.75 -0.33 12.68 30.71 -0.61 11.49 30.72 -0.30 13.47 32.03 0.56 12.76 33.07 3 0 29.76-999 ?-999 ?-999 ? C6' NHE C1002 mPRO.A 34 -0.06 13.36 29.58 0.27 14.29 29.72 0.56 11.45 28.09 0.05 10.49 27.54 -0.27 12.72 28.27 0.11 13.82 27.27 3 0 31.85-999 ?-999 ?-999 ? C6' NHE C1002 mASP.A 35 1.77 11.43 28.65 2.02 12.30 29.07 2.07 9.04 29.39 2.52 7.92 29.20 2.64 10.24 28.64 4.03 10.59 29.21 2 0 30.82-999 ?-999 ?-999 ? C6' NHE C1002 mLEU.A 36 1.07 9.27 30.25 0.73 10.22 30.22 -1.00 8.15 31.03 -1.74 8.66 31.90 0.53 8.23 31.14 0.98 8.48 32.60 3 0 32.19-999 ?-999 ?-999 ? C6' NHE C1002 mPRO.A 37 -1.47 7.48 29.96 -0.78 7.09 29.35 -3.62 6.77 30.91 -3.19 5.74 31.46 -2.89 7.35 29.70 -2.95 6.35 28.52 3 0 35.73-999 ?-999 ?-999 ? C6' NHE C1002 mGLY.A 38 -4.72 7.40 31.31 -4.95 8.21 30.77 -5.24 7.72 33.73 -6.01 7.66 34.68 -5.48 6.91 32.47-999.99-999.99-999.99 1 0 36.87-999 ?-999 ?-999 ? C6' NHE C1002 mVAL.A 39 -4.16 8.51 33.73 -3.61 8.48 32.89 -4.45 10.71 34.69 -3.99 11.47 33.86 -3.84 9.33 34.91 -2.31 9.36 35.24 3 0 33.53-999 ?-999 ?-999 ? C6' NHE C1002 mTRP^A 40 -5.51 10.97 35.44 -5.72 10.26 36.11 -6.99 12.60 36.55 -7.13 11.79 37.47 -6.31 12.19 35.26 -7.36 11.99 34.14 3 0 34.14-999 ?-999 ?-999 ? C6' NHE C1002 mALA^A 41 -7.44 13.86 36.61 -7.18 14.43 35.83 -9.01 15.59 37.36 -8.73 16.23 36.35 -8.24 14.34 37.72 -7.36 14.63 38.93 2 0 34.43-999 ?-999 ?-999 ? C6' NHE C1002 mTHR^A 42 -9.94 15.98 38.22 -10.14 15.31 38.95 -10.50 17.98 39.42 -10.13 17.38 40.41 -10.60 17.27 38.10 -12.08 17.15 37.71 2 0 35.64-999 ?-999 ?-999 ? C6' NHE C1002 mGLY^A 43 -10.82 19.28 39.45 -11.01 19.68 38.55 -11.72 21.26 40.58 -12.05 21.68 39.48 -10.89 20.01 40.72-999.99-999.99-999.99 1 0 34.89-999 ?-999 ?-999 ? C6' NHE C1002 mLYS.A 44 -12.11 21.84 41.71 -11.81 21.36 42.54 -11.99 24.28 41.54 -12.46 25.41 41.35 -12.90 23.07 41.71 -13.70 23.16 43.01 2 0 -35.09-999 ?-999 ?-999 ? O3 NHE C1001s mSER~A 45 -10.70 24.04 41.64 -10.48 23.11 41.92 -8.47 24.47 40.66 -8.28 23.25 40.66 -9.70 25.07 41.36 -9.30 25.77 42.65 2 0 32.85-999 ?-999 ?-999 ? O3 NHE C1001 mLEU~A 46 -7.63 25.32 40.07 -7.89 26.28 40.09 -5.54 24.09 40.53 -4.98 23.04 40.24 -6.40 24.79 39.47 -5.61 25.87 38.71 3 0 30.06-999 ?-999 ?-999 ? C6' NHE C1002 mLYS~A 47 -5.44 24.68 41.73 -5.96 25.53 41.82 -5.21 22.74 43.23 -4.49 21.79 43.39 -4.63 24.10 42.82 -4.52 25.04 44.03 2 0 27.95-999 ?-999 ?-999 ? C6' NHE C1002 mGLU~A 48 -6.52 22.64 43.35 -7.03 23.48 43.16 -6.93 20.33 42.66 -6.68 19.16 42.95 -7.13 21.37 43.75 -8.62 21.48 44.08 2 0 30.08-999 ?-999 ?-999 ? O3 NHE C1001 mCYH~A 49 -7.04 20.74 41.40 -7.23 21.71 41.28 -5.46 19.23 40.29 -5.26 18.03 40.07 -6.88 19.80 40.31 -7.20 20.50 38.99 2 0 31.10-999 ?-999 ?-999 ? C6' NHE C1002 mGLU~A 50 -4.47 20.11 40.53 -4.78 21.05 40.67 -2.83 18.68 41.69 -2.11 17.68 41.50 -3.08 19.70 40.56 -2.17 20.91 40.74 2 0 27.44-999 ?-999 ?-999 ? C6' NHE C1002 mALA~A 51 -3.43 18.95 42.85 -3.94 19.81 42.85 -4.06 16.73 43.76 -3.52 15.64 44.07 -3.37 18.07 44.02 -4.00 18.78 45.26 2 0 27.85-999 ?-999 ?-999 ? C6' NHE C1002 mASN~A 52 -5.25 16.79 43.17 -5.60 17.72 43.03 -5.25 14.69 41.71 -5.22 13.44 41.78 -5.97 15.56 42.77 -7.41 15.90 42.35 2 0 31.20-999 ?-999 ?-999 ? C6' NHE C1002 mLEU~A 53 -4.61 15.38 40.77 -4.75 16.37 40.82 -2.57 13.98 40.39 -2.32 12.81 40.09 -3.78 14.71 39.78 -3.34 15.70 38.67 3 0 29.85-999 ?-999 ?-999 ? C6' NHE C1002 mGLN~A 54 -1.84 14.67 41.26 -2.13 15.61 41.40 -1.13 12.79 42.72 -0.46 11.74 42.70 -0.71 14.04 41.93 0.01 15.02 42.84 2 0 27.11-999 ?-999 ?-999 ? C6' NHE C1002 mALA~A 55 -2.27 12.88 43.39 -2.71 13.77 43.33 -3.16 10.56 43.24 -2.87 9.41 43.59 -2.81 11.77 44.15 -4.04 12.22 44.94 2 0 29.90-999 ?-999 ?-999 ? C6' NHE C1002 mALA~A 56 -3.79 10.85 42.10 -4.02 11.82 42.01 -2.82 9.20 40.52 -2.72 7.97 40.37 -4.10 9.83 41.08 -4.89 10.49 39.98 2 0 32.21-999 ?-999 ?-999 ? C6' NHE C1002 mLEU~A 57 -1.85 10.05 40.18 -2.11 11.01 40.27 0.18 8.61 40.68 0.61 7.54 40.27 -0.52 9.60 39.72 0.38 10.82 39.42 3 0 29.58-999 ?-999 ?-999 ? C6' NHE C1002 mGLU~A 58 0.29 9.00 41.95 -0.10 9.91 42.13 0.23 6.85 43.18 0.89 5.81 43.26 0.94 8.17 42.97 1.07 8.92 44.30 2 0 28.81-999 ?-999 ?-999 ? C5' NHE C1002 mASP~A 59 -1.10 6.89 43.27 -1.50 7.80 43.22 -1.72 4.75 42.24 -1.59 3.53 42.37 -1.85 5.64 43.45 -3.32 5.92 43.77 2 0 32.50-999 ?-999 ?-999 ? C5' NHE C1002 mTRP~A 60 -1.72 5.34 41.03 -1.90 6.32 41.05 -0.05 3.88 39.84 0.11 2.67 39.51 -1.46 4.55 39.82 -1.65 5.43 38.57 3 0 33.34-999 ?-999 ?-999 ? C5' NHE C1002 mLEU~A 61 0.94 4.67 40.28 0.64 5.58 40.56 2.44 3.09 41.41 3.06 2.05 41.19 2.33 4.20 40.34 3.27 5.37 40.68 3 0 30.71-999 ?-999 ?-999 ? C5' NHE C1002 mLEU~A 62 1.84 3.33 42.57 1.41 4.22 42.64 1.26 1.00 43.11 1.84 -0.08 43.27 1.85 2.32 43.63 1.02 2.79 44.82 3 0 32.00-999 ?-999 ?-999 ? C5' NHE C1002 mPHE~A 63 0.10 1.11 42.49 -0.21 2.05 42.41 0.21 -0.81 40.97 0.46 -2.01 41.15 -0.65 -0.04 41.98 -1.97 0.47 41.38 3 0 35.55-999 ?-999 ?-999 ? C5' NHE C1002 mLEU~A 64 0.73 -0.09 39.98 0.51 0.88 40.02 2.82 -1.36 39.44 3.09 -2.50 39.08 1.54 -0.68 38.92 1.77 0.35 37.78 3 0 35.04-999 ?-999 ?-999 ? C5' NHE C1002 mLEU~A 65 3.55 -0.70 40.34 3.23 0.22 40.53 4.36 -2.60 41.74 5.05 -3.61 41.65 4.74 -1.32 40.97 5.46 -0.33 41.90 3 0 33.26-999 ?-999 ?-999 ? C5' NHE C1002 mSER~A 66 3.25 -2.55 42.47 2.79 -1.66 42.44 2.46 -4.93 42.39 2.53 -6.06 42.90 2.76 -3.69 43.25 1.54 -3.30 44.08 2 0 34.86-999 ?-999 ?-999 ? MG MG B2001 mARG.A 67 2.13 -4.70 41.11 2.08 -3.73 40.89 3.17 -6.39 39.65 3.16 -7.39 38.96 1.88 -5.75 40.11 1.22 -5.16 38.85 2 0 37.46-999 ?-999 ?-999 ? MG MG B2001 mGLY.A 68 4.30 -5.79 40.00 4.18 -5.02 40.62 5.99 -5.59 38.20 6.96 -6.03 37.55 5.59 -6.24 39.51-999.99-999.99-999.99 1 0 34.79-999 ?-999 ?-999 ? MG MG B2001 mGLU.A 69 5.28 -4.53 37.81 4.56 -4.24 38.43 6.45 -2.64 36.64 6.64 -2.09 37.71 5.58 -3.89 36.53 4.30 -3.65 35.71 2 0 35.75-999 ?-999 ?-999 ? MG MG B2001 mTHR.A 70 7.00 -2.22 35.50 6.77 -2.78 34.71 7.08 0.09 34.71 6.47 -0.15 33.66 7.86 -1.04 35.42 9.22 -1.33 34.67 2 0 32.65-999 ?-999 ?-999 ? C5' NHE C1002 mPRO.A 71 7.09 1.32 35.26 7.63 1.45 36.09 6.97 2.81 33.29 8.18 2.55 33.11 6.31 2.35 34.60 6.28 3.48 35.63 3 0 31.08-999 ?-999 ?-999 ? C5' NHE C1002 mPRO.A 72 6.22 3.49 32.39 5.25 3.61 32.61 7.98 4.98 31.44 7.90 5.73 32.43 6.85 3.99 31.16 5.70 4.71 30.44 3 0 31.03-999 ?-999 ?-999 ? C5' NHE C1002 mPRO.A 73 9.05 4.95 30.63 9.10 4.22 29.95 9.51 7.37 30.43 8.64 7.47 29.54 10.07 5.99 30.81 11.20 5.56 29.85 3 0 28.15-999 ?-999 ?-999 ? C6' NHE C1002 mLEU.A 74 9.95 8.40 31.14 10.52 8.15 31.92 10.90 10.48 30.39 11.59 11.02 31.23 9.61 9.77 30.78 8.94 10.47 31.97 3 0 25.76-999 ?-999 ?-999 ? C6' NHE C1002 mGLY.A 75 11.24 10.44 29.10 10.51 10.13 28.49 13.68 10.01 29.34 13.64 8.78 29.32 12.59 10.83 28.66-999.99-999.99-999.99 1 0 24.93-999 ?-999 ?-999 ? C6' NHE C1002 mGLU.A 76 14.65 10.69 29.95 14.55 11.68 29.87 15.37 9.57 32.10 16.17 8.91 32.80 15.74 10.01 30.68 16.93 10.94 30.77 2 0 23.03-999 ?-999 ?-999 ? C6' NHE C1002 mVAL.A 77 14.18 9.95 32.55 13.64 10.47 31.89 12.95 8.29 33.89 11.87 8.17 33.32 13.71 9.62 33.90 12.82 10.75 34.50 3 0 22.24-999 ?-999 ?-999 ? C5' NHE C1002 mARG.A 78 13.53 7.29 34.53 14.39 7.54 34.99 13.01 5.32 35.95 13.79 5.77 36.80 12.93 5.95 34.56 13.55 5.07 33.45 2 0 25.02-999 ?-999 ?-999 ? C5' NHE C1002 mILE.A 79 12.14 4.35 36.20 11.44 4.24 35.50 12.61 2.07 37.01 11.76 1.31 36.51 12.24 3.51 37.40 10.93 3.51 38.24 3 0 26.23-999 ?-999 ?-999 ? C5' NHE C1002 mGLU.A 80 13.86 1.71 37.24 14.44 2.45 37.59 14.00 -0.54 38.22 14.33 -0.17 39.36 14.33 0.34 37.01 15.86 0.33 36.81 2 0 28.07-999 ?-999 ?-999 ? MG MG B2001 mLEU.A 81 13.37 -1.68 37.99 13.14 -1.86 37.04 14.34 -3.26 39.60 15.30 -3.37 38.84 13.06 -2.59 39.11 12.02 -3.64 38.70 3 0 28.16-999 ?-999 ?-999 ? MG MG B2001 mPRO.A 82 14.38 -3.69 40.89 13.55 -3.52 41.42 15.69 -5.85 41.01 15.07 -6.34 40.06 15.57 -4.36 41.42 15.40 -4.25 42.95 3 0 25.43-999 ?-999 ?-999 ? MG MG B2001 mMETB 4 0.63 16.11 47.19 0.38 16.96 46.72 -0.01 13.72 47.57 -1.08 13.95 47.00 1.00 14.84 47.87 1.18 15.08 49.37 2 0 25.18-999 ?-999 ?-999 ? O3 NHE C1001 mGLY~B 5 0.36 12.51 47.94 1.21 12.48 48.46 0.12 10.26 48.54 0.86 10.55 49.47 -0.40 11.32 47.62-999.99-999.99-999.99 1 0 28.05-999 ?-999 ?-999 ? O3 NHE C1001 mTHR~B 6 -0.23 9.02 48.25 -0.69 8.93 47.37 1.54 7.69 49.34 2.03 7.44 50.47 0.04 7.89 49.15 -0.64 6.62 48.58 2 0 29.23-999 ?-999 ?-999 ? O3 NHE C1001 mLEU~B 7 2.27 7.81 48.24 1.76 8.09 47.43 4.49 8.68 48.97 5.31 8.43 49.85 3.72 7.53 48.28 4.27 7.26 46.88 3 0 27.06-999 ?-999 ?-999 ? C5' NHE C1002 mTHR~B 8 4.22 9.93 48.57 3.51 10.00 47.86 4.55 11.38 50.60 5.44 11.81 51.35 4.92 11.07 49.14 4.83 12.35 48.28 2 0 23.99-999 ?-999 ?-999 ? C5' NHE C1002 mARG~B 9 3.29 11.13 51.02 2.64 10.87 50.30 3.72 10.22 53.28 4.20 10.55 54.38 2.92 11.24 52.44 1.41 11.04 52.65 2 0 23.81-999 ?-999 ?-999 ? O3 NHE C1001 mTYR~B 10 3.88 9.00 52.78 3.39 8.86 51.92 6.19 8.40 53.54 6.80 8.33 54.61 4.70 7.97 53.47 4.57 6.59 52.81 3 0 25.23-999 ?-999 ?-999 ? O3 NHE C1001 mLEU~B 11 6.75 8.83 52.42 6.14 8.80 51.62 8.37 10.50 53.33 9.38 10.56 54.06 8.15 9.31 52.40 8.60 9.67 50.99 3 0 23.48-999 ?-999 ?-999 ? C5' NHE C1002 mGLU~B 12 7.43 11.44 53.31 6.69 11.29 52.65 7.48 12.20 55.69 8.24 12.76 56.48 7.48 12.60 54.20 6.35 13.62 53.90 2 0 20.36-999 ?-999 ?-999 ? O3 NHE C1001 mGLU~B 13 6.61 11.27 56.06 6.02 10.93 55.33 7.82 10.03 57.84 8.33 10.19 58.96 6.55 10.80 57.45 5.27 9.96 57.70 2 0 20.54-999 ?-999 ?-999 ? O3 NHE C1001 mALA~B 14 8.32 9.20 56.93 7.78 9.14 56.09 10.69 9.45 57.42 11.42 9.31 58.37 9.57 8.47 57.17 9.93 7.58 55.95 2 0 22.17-999 ?-999 ?-999 ? O3 NHE C1001 mMETB 15 10.79 10.49 56.60 10.10 10.53 55.88 11.68 12.31 58.03 12.65 12.59 58.74 11.89 11.47 56.78 12.11 12.35 55.55 2 0 19.45-999 ?-999 ?-999 ? O3 NHE C1001 mALA~B 16 10.43 12.67 58.34 9.74 12.46 57.64 10.65 12.54 60.85 11.05 13.17 61.85 10.15 13.32 59.64 8.65 13.62 59.79 2 0 16.71-999 ?-999 ?-999 ? O3 NHE C1001 mARG~B 17 10.60 11.20 60.78 10.25 10.87 59.90 12.50 10.01 61.90 12.96 9.38 62.81 10.99 10.29 61.85 10.23 8.96 61.76 2 0 18.78-999 ?-999 ?-999 ? O2 NHE C1001 mALA.B 18 13.23 10.51 60.92 12.72 11.08 60.27 15.40 10.76 62.04 15.01 11.78 62.62 14.68 10.23 60.82 15.24 10.80 59.57 2 0 18.87-999 ?-999 ?-999 ? O2 NHE C1001 mARG^B 19 16.43 10.04 62.46 16.57 9.18 61.98 18.75 10.53 63.05 19.13 9.69 62.24 17.28 10.53 63.53 17.09 9.69 64.79 2 0 18.15-999 ?-999 ?-999 ? O2 NHE C1001 mTYR^B 20 19.53 11.50 63.56 19.10 12.01 64.31 21.89 11.81 64.21 21.54 12.17 65.35 20.91 11.75 63.05 20.99 13.06 62.24 3 0 16.14-999 ?-999 ?-999 ? MG MG B2001 mGLU^B 21 23.14 11.45 63.90 23.29 11.24 62.94 25.53 11.65 64.29 25.78 11.26 63.15 24.17 11.40 64.91 24.15 10.03 65.59 2 0 14.44-999 ?-999 ?-999 ? MG MG B2001 mLEU^B 22 26.43 12.28 65.04 26.07 12.71 65.87 28.54 11.02 65.05 28.54 10.63 66.24 27.84 12.32 64.63 28.56 13.53 65.25 3 0 12.65-999 ?-999 ?-999 ? MG MG B2001 mILE.B 23 29.18 10.39 64.07 29.12 10.87 63.19 31.32 9.27 63.71 31.63 10.20 62.96 29.88 9.14 64.24 29.15 7.96 63.53 3 0 9.68-999 ?-999 ?-999 ? MG MG B2001 mALA.B 24 32.18 8.34 64.11 31.81 7.65 64.74 33.64 7.66 62.30 33.98 6.47 62.17 33.57 8.34 63.66 34.45 7.60 64.71 2 0 7.93-999 ?-999 ?-999 ? MG MG B2001 mASP.B 25 33.26 8.43 61.28 32.93 9.34 61.56 33.88 9.15 59.08 33.74 10.29 59.49 33.31 7.99 59.90 31.90 7.65 59.38 2 0 -4.77-999 ?-999 ?-999 ? MG MG B2001s mGLU.B 26 34.45 8.84 57.92 34.53 7.86 57.76 33.76 10.79 56.57 33.96 11.98 56.30 34.91 9.88 56.99 35.60 9.27 55.77 2 0 -5.54-999 ?-999 ?-999 ? MG MG B2001s mGLU.B 27 32.54 10.23 56.56 32.57 9.23 56.65 30.60 10.98 57.78 29.91 10.03 58.12 31.29 10.99 56.42 30.43 10.37 55.32 2 0 7.04-999 ?-999 ?-999 ? MG MG B2001 mPRO.B 28 30.88 11.98 58.62 31.29 12.79 58.21 29.10 12.09 60.40 28.71 11.74 61.51 30.58 11.87 60.04 31.43 12.97 60.66 3 0 8.75-999 ?-999 ?-999 ? MG MG B2001 mTYR^B 29 28.28 12.56 59.46 28.71 12.84 58.60 26.19 11.32 59.40 26.24 10.93 58.23 26.85 12.63 59.80 26.17 13.84 59.12 3 0 11.19-999 ?-999 ?-999 ? MG MG B2001 mTYR^B 30 25.56 10.68 60.37 25.64 11.13 61.26 23.33 9.73 60.34 22.94 10.48 61.25 24.81 9.45 60.18 25.24 8.43 61.25 3 0 10.88-999 ?-999 ?-999 ? MG MG B2001 mGLY^B 31 22.52 9.14 59.47 22.98 8.63 58.74 20.40 7.89 59.38 20.88 7.09 58.58 21.06 9.24 59.60-999.99-999.99-999.99 1 0 13.95-999 ?-999 ?-999 ? MG MG B2001 mGLU^B 32 19.29 7.65 60.10 19.02 8.37 60.74 17.09 6.69 60.25 16.75 7.71 60.84 18.56 6.43 59.95 19.08 5.36 60.90 2 0 15.75-999 ?-999 ?-999 ? MG MG B2001 mILE.B 33 16.24 5.78 59.83 16.65 5.07 59.25 14.56 4.61 61.06 14.53 3.51 60.56 14.82 5.83 60.20 13.92 5.89 58.97 3 0 19.39-999 ?-999 ?-999 ? MG MG B2001 mPRO.B 34 14.46 4.82 62.38 14.45 5.79 62.64 13.22 2.78 63.02 13.30 1.56 63.25 14.38 3.72 63.36 14.09 4.46 64.68 3 0 20.57-999 ?-999 ?-999 ? MG MG B2001 mASP.B 35 12.16 3.32 62.42 12.24 4.29 62.20 11.22 1.51 61.01 10.43 0.56 60.83 10.98 2.50 62.12 9.79 3.39 61.77 2 0 23.57-999 ?-999 ?-999 ? MG MG B2001 mLEU.B 36 12.28 1.74 60.23 12.89 2.47 60.55 13.95 0.35 59.02 14.94 0.95 58.53 12.54 0.99 59.02 12.37 1.89 57.78 3 0 21.70-999 ?-999 ?-999 ? MG MG B2001 mPRO.B 37 14.05 -0.88 59.55 13.19 -1.27 59.89 16.14 -1.57 58.31 15.59 -1.89 57.24 15.36 -1.57 59.61 15.00 -2.98 60.08 3 0 19.65-999 ?-999 ?-999 ? MG MG B2001 mGLY.B 38 17.41 -1.18 58.39 17.68 -0.87 59.30 18.28 0.03 56.40 19.06 0.15 55.47 18.29 -1.23 57.23-999.99-999.99-999.99 1 0 16.57-999 ?-999 ?-999 ? MG MG B2001 mVAL.B 39 17.45 1.02 56.76 16.87 0.80 57.54 18.34 3.32 56.78 17.99 3.81 57.85 17.43 2.31 56.04 15.97 2.88 55.88 3 0 16.58-999 ?-999 ?-999 ? MG MG B2001 mTRP^B 40 19.49 3.62 56.19 19.64 3.16 55.32 21.33 5.16 55.71 21.38 4.67 54.59 20.45 4.54 56.79 21.34 3.80 57.82 3 0 13.40-999 ?-999 ?-999 ? MG MG B2001 mALA^B 41 22.05 6.21 56.07 21.88 6.53 57.01 23.97 7.69 55.95 23.75 7.93 57.15 23.02 6.83 55.15 22.28 7.68 54.12 2 0 11.21-999 ?-999 ?-999 ? MG MG B2001 mTHR^B 42 25.06 8.10 55.29 25.17 7.72 54.38 26.17 10.21 54.93 25.83 10.11 53.74 26.00 9.04 55.89 27.40 8.38 56.17 2 0 9.14-999 ?-999 ?-999 ? MG MG B2001 mGLY^B 43 26.68 11.32 55.43 26.74 11.33 56.42 28.20 13.26 55.22 28.44 13.19 56.44 27.10 12.43 54.57-999.99-999.99-999.99 1 0 10.68-999 ?-999 ?-999 ? MG MG B2001 mLYS.B 44 28.90 14.05 54.39 28.64 13.95 53.43 29.31 16.15 55.65 30.00 16.83 56.41 29.93 14.98 54.88 30.75 15.51 53.70 2 0 11.39-999 ?-999 ?-999 ? MG MG B2001 mSER~B 45 28.03 16.42 55.39 27.62 15.84 54.69 25.95 16.90 56.41 25.56 15.89 55.84 27.31 17.47 56.10 27.12 18.73 55.21 2 0 12.87-999 ?-999 ?-999 ? C4' NHE C1002 mLEU~B 46 25.23 17.58 57.29 25.64 18.43 57.62 22.93 17.14 56.57 22.13 16.19 56.42 23.93 17.09 57.71 23.46 17.84 58.97 3 0 13.84-999 ?-999 ?-999 ? C4' NHE C1002 mLYS~B 47 23.00 18.20 55.73 23.66 18.90 56.00 22.49 17.18 53.52 21.57 16.58 52.98 22.17 18.30 54.53 22.25 19.70 53.88 2 0 10.81-999 ?-999 ?-999 ? C4' NHE C1002 mGLU~B 48 23.76 16.88 53.30 24.43 17.46 53.78 23.66 14.44 52.99 23.18 13.64 52.23 24.12 15.79 52.44 25.62 15.76 52.06 2 0 11.55-999 ?-999 ?-999 ? C4' NHE C1002 mCYH~B 49 23.72 14.25 54.31 24.10 15.02 54.81 21.75 12.82 54.71 21.31 11.73 54.36 23.25 13.01 54.95 23.53 13.08 56.46 2 0 13.74-999 ?-999 ?-999 ? MG MG B2001 mGLU~B 50 20.99 13.89 54.91 21.51 14.68 55.24 19.17 13.55 53.22 18.24 12.75 52.99 19.53 13.90 54.66 18.92 15.25 55.07 2 0 14.91-999 ?-999 ?-999 ? C4' NHE C1002 mALA~B 51 19.89 14.14 52.26 20.55 14.82 52.59 20.01 12.33 50.57 19.26 11.64 49.87 19.71 13.80 50.84 20.63 14.68 49.95 2 0 13.44-999 ?-999 ?-999 ? C5' NHE C1002 mASN~B 52 21.14 11.85 51.10 21.69 12.51 51.61 20.47 9.51 51.57 20.20 8.43 51.05 21.50 10.45 50.94 22.93 10.20 51.49 2 0 14.91-999 ?-999 ?-999 ? MG MG B2001 mLEU~B 53 19.89 9.93 52.68 20.13 10.87 52.94 17.70 8.93 52.64 17.13 7.84 52.55 18.99 9.05 53.42 18.74 9.61 54.80 3 0 15.91-999 ?-999 ?-999 ? MG MG B2001 mGLN~B 54 17.24 10.04 52.10 17.75 10.86 52.37 16.23 9.11 50.01 15.35 8.30 49.71 16.05 10.02 51.20 15.55 11.40 50.76 2 0 18.18-999 ?-999 ?-999 ? C5' NHE C1002 mALA~B 55 17.38 9.23 49.33 17.98 9.96 49.64 17.64 6.86 48.65 17.08 6.03 47.92 17.70 8.33 48.23 19.06 8.71 47.59 2 0 18.42-999 ?-999 ?-999 ? C5' NHE C1002 mALA~B 56 18.17 6.54 49.82 18.53 7.32 50.33 16.81 4.71 50.69 16.38 3.59 50.41 18.23 5.16 50.31 19.17 5.11 51.55 2 0 16.91-999 ?-999 ?-999 ? MG MG B2001 mLEU~B 57 16.08 5.61 51.33 16.55 6.47 51.52 13.91 4.95 50.50 13.17 3.97 50.51 14.71 5.33 51.73 14.08 6.55 52.43 3 0 19.81-999 ?-999 ?-999 ? MG MG B2001 mGLU~B 58 14.03 5.75 49.44 14.67 6.50 49.58 13.64 4.22 47.46 12.77 3.51 47.01 13.27 5.51 48.19 13.34 6.72 47.24 2 0 22.32-999 ?-999 ?-999 ? MG MG B2001 mASP~B 59 14.94 3.91 47.37 15.57 4.64 47.64 14.79 1.45 47.75 14.29 0.46 47.22 15.37 2.60 46.90 16.91 2.52 46.90 2 0 21.03-999 ?-999 ?-999 ? MG MG B2001 mTRP~B 60 14.84 1.58 49.07 15.24 2.43 49.41 12.83 0.33 49.65 12.34 -0.79 49.56 14.32 0.51 49.91 14.59 0.83 51.37 3 0 21.07-999 ?-999 ?-999 ? MG MG B2001 mLEU~B 61 12.11 1.45 49.51 12.64 2.29 49.53 10.31 0.75 48.00 9.44 -0.10 47.94 10.64 1.39 49.33 9.99 2.79 49.46 3 0 24.56-999 ?-999 ?-999 ? MG MG B2001 mLEU~B 62 11.00 1.16 46.93 11.65 1.90 47.13 11.01 -0.95 45.63 10.23 -1.70 45.02 10.82 0.57 45.61 11.81 1.20 44.59 3 0 25.88-999 ?-999 ?-999 ? MG MG B2001 mPHE~B 63 12.03 -1.40 46.35 12.60 -0.69 46.76 11.06 -3.57 47.06 10.58 -4.54 46.44 12.27 -2.83 46.50 13.52 -3.11 47.35 3 0 24.97-999 ?-999 ?-999 ? MG MG B2001 mLEU~B 64 10.54 -3.10 48.18 11.01 -2.30 48.55 8.14 -3.67 47.92 7.44 -4.69 47.76 9.37 -3.73 48.80 9.03 -3.07 50.12 3 0 27.01-999 ?-999 ?-999 ? MG MG B2001 mLEU~B 65 7.88 -2.48 47.37 8.55 -1.77 47.57 6.65 -3.14 45.32 5.59 -3.70 45.01 6.68 -2.26 46.55 6.54 -0.79 46.14 3 0 29.79-999 ?-999 ?-999 ? MG MG B2001 mSER~B 66 7.80 -3.29 44.64 8.59 -2.82 45.05 7.72 -5.57 43.69 7.38 -6.36 42.78 7.88 -4.08 43.41 9.18 -3.81 42.64 2 0 30.42-999 ?-999 ?-999 ? MG MG B2001 mARG~B 67 7.91 -5.93 44.95 8.12 -5.17 45.56 6.42 -7.67 45.88 6.15 -8.80 46.26 7.83 -7.32 45.42 8.82 -7.54 46.56 2 0 30.73-999 ?-999 ?-999 ? MG MG B2001 mGLY.B 68 5.52 -6.70 45.87 5.86 -5.82 45.53 3.99 -6.76 47.84 2.95 -7.09 48.36 4.18 -6.93 46.34-999.99-999.99-999.99 1 0 33.44-999 ?-999 ?-999 ? MG MG B2001 mGLU.B 69 5.01 -6.23 48.53 5.78 -5.94 47.97 4.62 -4.72 50.47 5.02 -3.73 49.85 4.98 -6.11 49.99 6.33 -6.45 50.58 2 0 31.48-999 ?-999 ?-999 ? MG MG B2001 mTHR.B 70 3.90 -4.66 51.59 3.60 -5.54 51.96 4.63 -2.98 53.25 5.01 -3.82 54.09 3.61 -3.35 52.19 2.21 -3.24 52.80 2 0 31.56-999 ?-999 ?-999 ? MG MG B2001 mPRO.B 71 5.05 -1.71 53.23 4.69 -1.14 52.50 5.34 -1.15 55.62 4.12 -1.11 55.72 5.99 -1.25 54.24 6.39 0.13 53.71 3 0 28.55-999 ?-999 ?-999 ? MG MG B2001 mPRO.B 72 6.16 -1.11 56.69 7.13 -1.27 56.50 4.80 0.41 58.08 5.17 1.43 57.49 5.63 -0.87 58.00 6.88 -0.69 58.86 3 0 28.74-999 ?-999 ?-999 ? MG MG B2001 mPRO.B 73 3.69 0.37 58.84 3.42 -0.52 59.22 3.79 2.53 59.92 4.54 2.10 60.79 2.95 1.58 59.07 1.72 1.13 59.86 3 0 29.46-999 ?-999 ?-999 ? O3 NHE C1001 mLEU.B 74 3.66 3.81 59.63 3.10 4.00 58.83 3.18 5.63 61.06 2.67 6.60 60.49 4.30 4.84 60.42 5.18 5.72 59.53 3 0 25.74-999 ?-999 ?-999 ? O3 NHE C1001 mGLY.B 75 2.81 5.22 62.27 3.41 4.53 62.67 0.41 5.68 62.01 0.02 4.61 61.56 1.62 5.76 62.92-999.99-999.99-999.99 1 0 25.47-999 ?-999 ?-999 ? O3 NHE C1001 mGLU.B 76 -0.17 6.83 61.72 0.32 7.63 62.09 -1.07 6.76 59.44 -1.97 6.68 58.62 -1.39 6.91 60.93 -2.08 8.26 61.19 2 0 26.16-999 ?-999 ?-999 ? O3 NHE C1001 mVAL.B 77 0.22 6.80 59.10 0.87 6.81 59.87 0.99 5.42 57.22 1.91 4.79 57.74 0.63 6.83 57.71 1.77 7.87 57.48 3 0 26.03-999 ?-999 ?-999 ? O3 NHE C1001 mARG.B 78 0.26 4.95 56.20 -0.40 5.59 55.83 0.45 3.64 54.16 -0.04 4.58 53.53 0.42 3.62 55.67 -0.76 2.72 56.09 2 0 29.50-999 ?-999 ?-999 ? O3 NHE C1001 mILE.B 79 1.01 2.57 53.59 1.57 2.03 54.21 0.11 0.89 52.15 0.74 -0.15 52.43 0.81 2.24 52.18 2.13 2.18 51.37 3 0 31.84-999 ?-999 ?-999 ? O3 NHE C1001 mGLU.B 80 -1.17 0.93 51.81 -1.51 1.85 51.66 -2.20 -0.69 50.20 -2.63 0.10 49.35 -1.98 -0.28 51.66 -3.32 -0.10 52.38 2 0 35.21-999 ?-999 ?-999 ? O3 NHE C1001 mMETC 4 7.60 30.37 40.17 7.11 29.77 39.53 8.08 32.76 40.81 7.27 33.13 39.95 8.32 31.26 41.12 9.82 30.93 41.15 2 0 14.95-999 ?-999 ?-999 ? C2 NHE C1002 mGLY~C 5 8.78 33.60 41.54 9.40 33.16 42.19 9.83 35.62 42.20 10.69 34.88 42.68 8.67 35.03 41.44-999.99-999.99-999.99 1 0 14.89-999 ?-999 ?-999 ? O3 NHE C1002 mTHR~C 6 9.86 36.94 42.29 9.08 37.39 41.86 11.18 37.24 44.42 12.33 37.05 44.81 10.95 37.65 42.98 10.73 39.17 42.87 2 0 13.25-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~C 7 10.12 37.04 45.20 9.24 37.14 44.73 10.62 35.27 46.79 11.51 34.96 47.58 10.25 36.72 46.61 8.93 37.00 47.38 3 0 14.43-999 ?-999 ?-999 ? O3 NHE C1002 mTHR~C 8 9.93 34.36 46.11 9.24 34.72 45.47 11.55 32.50 45.76 12.19 31.59 46.33 10.19 32.94 46.33 9.04 32.03 45.85 2 0 13.64-999 ?-999 ?-999 ? C2 NHE C1002 mARG~C 9 12.01 33.14 44.68 11.37 33.79 44.25 14.41 33.24 45.23 15.40 32.52 45.41 13.36 32.86 44.21 13.65 33.53 42.87 2 0 10.12-999 ?-999 ?-999 ? C2 NHE C1002 mTYR~C 10 14.22 34.35 45.91 13.40 34.86 45.64 15.07 33.81 48.14 16.11 33.34 48.63 15.13 34.78 46.95 14.86 36.22 47.36 3 0 9.88-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~C 11 13.85 33.51 48.62 13.09 34.02 48.21 14.31 31.16 49.28 14.95 30.51 50.12 13.69 32.52 49.66 12.20 32.31 49.97 3 0 11.46-999 ?-999 ?-999 ? N NHE C1002 mGLU~C 12 14.16 30.72 48.04 13.67 31.36 47.44 16.22 29.44 47.67 16.83 28.50 48.17 14.68 29.40 47.63 14.17 29.01 46.25 2 0 9.11-999 ?-999 ?-999 ? N NHE C1002 mGLU~C 13 16.82 30.53 47.18 16.18 31.19 46.79 18.83 30.71 48.70 19.81 30.04 49.04 18.32 30.68 47.25 18.78 31.92 46.43 2 0 -5.95-999 ?-999 ?-999 ? N NHE C1002s mALA~C 14 18.14 31.47 49.57 17.39 31.99 49.16 18.44 30.14 51.66 19.38 29.77 52.40 18.50 31.52 51.00 17.58 32.53 51.78 2 0 7.89-999 ?-999 ?-999 ? C2' NHE C1002 mMETC 15 17.36 29.38 51.42 16.67 29.79 50.83 18.28 27.03 51.42 18.80 26.13 52.10 17.25 28.02 52.03 15.80 27.52 51.93 2 0 8.39-999 ?-999 ?-999 ? C4' NHE C1002 mALA~C 16 18.62 27.23 50.15 18.10 27.96 49.69 21.04 26.65 50.13 21.88 25.75 50.08 19.67 26.42 49.51 19.73 26.67 48.00 2 0 -4.76-999 ?-999 ?-999 ? C4' NHE C1002s mARG~C 17 21.26 27.84 50.67 20.50 28.47 50.54 22.48 27.80 52.84 23.50 27.93 53.54 22.50 28.21 51.36 22.72 29.73 51.23 2 0 -4.72-999 ?-999 ?-999 ? C3' NHE C1002s mALA.C 18 21.32 27.33 53.35 20.56 27.29 52.71 22.19 25.78 55.10 22.43 24.88 54.28 21.23 26.91 54.76 19.77 26.50 55.14 2 0 8.05-999 ?-999 ?-999 ? C4' NHE C1002 mARG^C 19 22.74 25.85 56.30 22.43 26.65 56.82 23.17 24.45 58.18 22.68 25.29 58.97 23.68 24.86 56.80 25.11 25.44 56.90 2 0 9.69-999 ?-999 ?-999 ? C4' NHE C1002 mTYR^C 20 23.27 23.14 58.44 23.77 22.62 57.75 23.76 21.84 60.46 24.80 21.45 59.94 22.70 22.53 59.63 21.60 21.51 59.24 3 0 12.43-999 ?-999 ?-999 ? O2 NHE C1001 mGLU^C 21 23.48 21.66 61.75 22.55 21.94 62.00 23.74 20.34 63.79 22.59 20.67 64.12 24.45 21.09 62.69 25.31 22.19 63.36 2 0 13.07-999 ?-999 ?-999 ? O2 NHE C1001 mLEU^C 22 24.42 19.36 64.36 25.27 19.11 63.89 24.65 19.39 66.75 25.90 19.44 66.82 23.96 18.70 65.58 24.27 17.20 65.55 3 0 13.60-999 ?-999 ?-999 ? O2 NHE C1001 mILE.C 23 23.83 19.92 67.65 22.86 19.80 67.44 23.91 19.93 70.13 22.97 19.13 70.18 24.32 20.61 68.83 23.91 22.10 68.86 3 0 12.73-999 ?-999 ?-999 ? O2 NHE C1001 mALA.C 24 24.64 20.26 71.19 25.33 20.96 71.01 23.40 20.44 73.19 23.70 21.23 74.08 24.45 19.64 72.49 25.76 19.66 73.29 2 0 14.44-999 ?-999 ?-999 ? O2 NHE C1001 mASP.C 25 22.16 20.25 72.78 22.05 19.53 72.10 19.85 20.16 73.32 19.81 19.12 72.66 21.07 21.04 73.29 20.84 22.24 72.38 2 0 11.78-999 ?-999 ?-999 ? O2 NHE C1001 mGLU.C 26 18.85 20.57 74.10 19.07 21.38 74.64 16.81 19.89 72.80 16.03 18.98 72.47 17.56 19.88 74.15 16.72 20.50 75.26 2 0 11.53-999 ?-999 ?-999 ? O2 NHE C1001 mGLU.C 27 17.04 20.94 72.03 17.43 21.72 72.50 18.06 20.76 69.86 18.76 21.75 69.62 16.73 20.91 70.60 15.94 22.15 70.21 2 0 8.52-999 ?-999 ?-999 ? O2 NHE C1001 mPRO.C 28 18.42 19.51 69.52 17.70 18.83 69.64 20.01 19.56 67.57 21.13 19.43 67.13 19.75 19.18 69.02 19.81 17.64 69.17 3 0 10.74-999 ?-999 ?-999 ? O2 NHE C1001 mTYR^C 29 18.99 20.03 66.85 18.13 20.15 67.34 19.18 21.83 65.32 18.30 22.50 65.81 19.17 20.32 65.43 18.03 19.72 64.58 3 0 9.33-999 ?-999 ?-999 ? O2 NHE C1001 mTYR^C 30 20.25 22.34 64.73 20.92 21.64 64.48 20.58 24.03 62.98 21.25 23.29 62.28 20.42 23.76 64.48 21.69 24.22 65.23 3 0 7.92-999 ?-999 ?-999 ? O2 NHE C1001 mGLY^C 31 19.96 25.11 62.51 19.40 25.59 63.18 20.33 27.06 61.06 19.78 27.81 61.86 20.09 25.56 61.12-999.99-999.99-999.99 1 0 8.57-999 ?-999 ?-999 ? O2 NHE C1001 mGLU^C 32 21.18 27.48 60.13 21.61 26.75 59.60 21.68 29.21 58.43 21.94 28.32 57.62 21.44 28.91 59.90 22.66 29.34 60.72 2 0 8.98-999 ?-999 ?-999 ? N NHE C1001 mILE.C 33 21.53 30.48 58.07 21.12 31.07 58.76 23.13 31.91 56.94 22.94 33.05 57.28 21.95 30.94 56.75 20.76 31.56 56.01 3 0 10.52-999 ?-999 ?-999 ? C3' NHE C1002 mPRO.C 34 24.37 31.43 56.76 24.40 30.49 56.40 25.58 33.66 56.48 26.08 34.58 57.13 25.57 32.24 57.07 26.70 31.38 56.48 3 0 11.02-999 ?-999 ?-999 ? C3' NHE C1002 mASP.C 35 25.06 33.83 55.28 24.72 32.99 54.86 24.05 36.08 55.36 24.10 37.29 55.15 25.01 35.14 54.63 24.53 35.00 53.19 2 0 10.73-999 ?-999 ?-999 ? C2' NHE C1002 mLEU.C 36 23.18 35.52 56.20 23.30 34.54 56.31 22.26 36.13 58.41 21.53 35.32 59.03 22.15 36.30 56.88 20.75 35.86 56.35 3 0 10.74-999 ?-999 ?-999 ? C2' NHE C1001 mPRO.C 37 23.19 36.90 59.06 23.76 37.50 58.51 21.96 37.07 61.19 21.21 37.97 60.79 23.29 36.81 60.51 24.27 37.95 60.88 3 0 8.38-999 ?-999 ?-999 ? C3' NHE C1001 mGLY.C 38 21.70 36.29 62.21 22.42 35.62 62.37 19.37 35.51 62.53 18.36 35.35 63.23 20.49 36.41 63.03-999.99-999.99-999.99 1 0 -4.77-999 ?-999 ?-999 ? C3' NHE C1001s mVAL.C 39 19.52 34.95 61.32 20.37 35.19 60.85 18.92 32.61 61.07 19.69 32.01 60.31 18.49 34.06 60.77 18.23 34.29 59.26 3 0 5.58-999 ?-999 ?-999 ? C2' NHE C1001 mTRP^C 40 18.44 32.08 62.19 17.85 32.68 62.73 17.68 30.15 63.44 16.79 30.89 63.90 18.77 30.72 62.58 20.16 30.61 63.25 3 0 -4.83-999 ?-999 ?-999 ? N NHE C1001s mALA^C 41 17.69 28.83 63.58 18.44 28.36 63.12 17.13 26.84 64.88 18.12 26.26 64.38 16.65 28.16 64.34 15.40 27.93 63.46 2 0 -3.46-999 ?-999 ?-999 ? O2 NHE C1001s mTHR^C 42 16.40 26.36 65.88 15.70 26.98 66.24 15.35 24.20 66.20 14.24 24.77 65.99 16.63 25.02 66.37 17.15 24.98 67.85 2 0 -3.94-999 ?-999 ?-999 ? O2 NHE C1001s mGLY^C 43 15.50 22.88 66.23 16.45 22.56 66.25 14.64 20.68 66.93 15.80 20.32 67.13 14.34 21.99 66.24-999.99-999.99-999.99 1 0 6.15-999 ?-999 ?-999 ? O2 NHE C1001 mLYS.C 44 13.58 19.96 67.32 12.70 20.40 67.16 13.99 17.50 66.87 14.30 16.34 67.21 13.77 18.61 67.92 12.57 18.27 68.83 2 0 9.58-999 ?-999 ?-999 ? O2 NHE C1001 mSER~C 45 13.82 17.85 65.60 13.49 18.79 65.48 14.64 17.88 63.39 14.45 19.12 63.42 14.09 16.98 64.48 12.82 16.23 63.98 2 0 11.38-999 ?-999 ?-999 ? O2 NHE C1001 mLEU~C 46 15.34 17.28 62.46 15.47 16.30 62.60 14.71 18.73 60.52 14.79 19.92 60.11 15.86 18.04 61.31 16.68 17.13 60.41 3 0 11.59-999 ?-999 ?-999 ? O2 NHE C1001 mLYS~C 47 13.63 17.99 60.30 13.68 17.05 60.63 11.89 19.76 60.37 11.55 20.78 59.71 12.48 18.58 59.61 11.38 17.54 59.29 2 0 11.86-999 ?-999 ?-999 ? O3 NHE C1001 mGLU~C 48 11.81 19.67 61.70 12.13 18.81 62.09 12.24 21.99 62.44 11.83 23.15 62.31 11.26 20.79 62.49 10.93 20.44 63.96 2 0 8.64-999 ?-999 ?-999 ? O3 NHE C1001 mCYH~C 49 13.54 21.68 62.53 13.72 20.71 62.70 14.48 23.49 61.06 14.48 24.71 61.06 14.58 22.73 62.39 15.96 22.09 62.58 2 0 6.98-999 ?-999 ?-999 ? O2 NHE C1001 mGLU~C 50 14.40 22.78 59.93 14.46 21.80 60.07 12.96 24.27 58.55 12.99 25.39 58.01 14.24 23.40 58.62 14.22 22.32 57.52 2 0 9.08-999 ?-999 ?-999 ? O3 NHE C1001 mALA~C 51 11.86 23.76 59.06 11.97 22.83 59.41 10.74 25.80 59.92 10.25 26.87 59.52 10.59 24.51 59.10 9.47 23.63 59.71 2 0 7.96-999 ?-999 ?-999 ? O3 NHE C1001 mASN~C 52 11.39 25.71 61.08 11.77 24.80 61.27 12.49 27.86 61.33 12.36 29.09 61.53 11.53 26.86 61.96 12.09 26.42 63.32 2 0 -4.18-999 ?-999 ?-999 ? O3 NHE C1001s mLEU~C 53 13.49 27.34 60.64 13.50 26.34 60.63 13.77 28.98 58.83 13.91 30.17 58.74 14.46 28.20 59.94 15.61 27.36 59.36 3 0 6.16-999 ?-999 ?-999 ? O3 NHE C1001 mGLN~C 54 12.98 28.30 58.00 12.96 27.31 58.14 11.26 30.08 57.55 11.10 31.18 56.98 12.24 29.03 56.97 11.49 28.05 56.04 2 0 8.65-999 ?-999 ?-999 ? O3 NHE C1001 mALA~C 55 10.62 29.78 58.70 10.83 28.87 59.06 10.45 32.01 59.79 9.98 33.13 59.58 9.69 30.75 59.34 8.98 30.11 60.50 2 0 7.01-999 ?-999 ?-999 ? O3 NHE C1001 mALA~C 56 11.63 31.81 60.40 11.86 30.85 60.56 12.95 33.79 59.60 12.93 35.04 59.65 12.49 32.93 60.79 13.69 32.42 61.62 2 0 5.79-999 ?-999 ?-999 ? C2 NHE C1001 mLEU~C 57 13.36 33.11 58.53 13.33 32.11 58.64 12.64 34.61 56.74 12.84 35.78 56.41 13.80 33.76 57.30 14.26 32.70 56.27 3 0 9.13-999 ?-999 ?-999 ? C2 NHE C1001 mGLU~C 58 11.44 34.04 56.64 11.39 33.08 56.94 9.98 36.04 56.96 9.72 37.12 56.42 10.31 34.83 56.12 9.10 33.96 55.80 2 0 11.26-999 ?-999 ?-999 ? C2 NHE C1001 mASP~C 59 10.03 35.88 58.29 10.27 34.95 58.59 10.85 38.06 59.14 10.57 39.24 59.14 9.74 36.99 59.20 9.63 36.47 60.63 2 0 10.17-999 ?-999 ?-999 ? C2 NHE C1001 mTRP~C 60 12.10 37.61 59.05 12.19 36.62 59.11 13.04 39.36 57.59 13.19 40.59 57.58 13.24 38.55 58.88 14.58 37.77 58.83 3 0 9.54-999 ?-999 ?-999 ? C2' NHE C1001 mLEU~C 61 12.69 38.68 56.50 12.57 37.70 56.65 11.31 40.30 55.21 11.39 41.39 54.70 12.50 39.37 55.21 12.35 38.38 54.05 3 0 13.16-999 ?-999 ?-999 ? C2' NHE C1001 mLEU~C 62 10.20 39.87 55.77 10.26 38.93 56.12 9.33 42.02 56.61 8.98 43.15 56.22 9.00 40.73 55.85 7.89 39.96 56.57 3 0 14.90-999 ?-999 ?-999 ? C2' NHE C1001 mPHE~C 63 10.03 41.86 57.73 10.25 40.91 57.96 11.33 43.96 57.74 11.09 45.19 57.71 10.42 43.01 58.54 11.10 42.49 59.83 3 0 13.67-999 ?-999 ?-999 ? C2' NHE C1001 mLEU~C 64 12.37 43.41 57.09 12.43 42.41 57.19 12.65 44.99 55.16 12.83 46.20 54.98 13.32 44.24 56.32 14.52 43.39 55.85 3 0 14.75-999 ?-999 ?-999 ? C2' NHE C1001 mLEU~C 65 11.83 44.28 54.40 11.83 43.30 54.59 10.14 46.03 53.92 10.08 47.13 53.34 11.03 44.92 53.37 10.18 43.88 52.63 3 0 17.96-999 ?-999 ?-999 ? C2' NHE C1001 mSER~C 66 9.47 45.77 55.04 9.67 44.87 55.44 9.22 48.03 56.08 8.56 49.06 56.24 8.53 46.73 55.62 7.74 46.09 56.75 2 0 18.72-999 ?-999 ?-999 ? C2' NHE C1001 mARG~C 67 10.54 47.97 56.29 10.92 47.05 56.18 11.77 49.93 55.37 12.47 50.94 55.47 11.35 49.14 56.63 12.61 48.72 57.44 2 0 18.83-999 ?-999 ?-999 ? C2' NHE C1001 mGLY.C 68 11.34 49.49 54.19 10.69 48.73 54.22 13.21 49.69 52.55 13.78 50.33 51.66 11.81 50.10 52.97-999.99-999.99-999.99 1 0 21.51-999 ?-999 ?-999 ? C2' NHE C1001 mGLU.C 69 13.75 48.62 53.14 13.15 48.16 53.80 15.16 47.13 51.73 14.15 46.52 51.39 15.11 48.18 52.83 15.78 47.68 54.09 2 0 19.58-999 ?-999 ?-999 ? C2' NHE C1001 mTHR.C 70 16.32 46.99 51.11 17.02 47.64 51.39 17.35 44.79 50.70 18.33 45.08 51.38 16.51 45.92 50.09 17.11 46.47 48.76 2 0 16.46-999 ?-999 ?-999 ? O3 NHE C1002 mPRO.C 71 16.93 43.50 50.57 16.12 43.33 50.01 19.12 42.29 50.67 19.36 42.70 49.53 17.71 42.47 51.26 16.89 41.18 51.05 3 0 14.24-999 ?-999 ?-999 ? O3 NHE C1002 mPRO.C 72 20.04 41.69 51.44 19.77 41.43 52.36 21.26 40.49 49.65 20.58 39.46 49.77 21.35 41.47 50.81 22.18 40.84 51.92 3 0 11.95-999 ?-999 ?-999 ? O2 NHE C1002 mPRO.C 73 21.97 40.78 48.52 22.44 41.66 48.50 22.61 38.51 47.88 23.48 38.51 48.76 22.00 39.82 47.43 22.85 40.51 46.33 3 0 8.58-999 ?-999 ?-999 ? O3 NHE C1002 mLEU.C 74 22.10 37.43 47.33 21.35 37.62 46.69 23.12 35.64 46.28 22.38 35.12 45.45 22.57 36.10 47.61 21.39 35.20 48.06 3 0 5.82-999 ?-999 ?-999 ? O2 NHE C1002 mGLY.C 75 24.40 35.92 46.04 24.92 36.26 46.82 24.30 36.70 43.73 24.24 37.88 44.02 24.94 35.71 44.68-999.99-999.99-999.99 1 0 -3.21-999 ?-999 ?-999 ? O2 NHE C1002s mGLU.C 76 23.80 36.22 42.60 23.94 35.24 42.44 21.63 37.22 42.03 20.92 38.02 41.41 23.11 37.12 41.70 23.31 36.70 40.25 2 0 -3.62-999 ?-999 ?-999 ? O3 NHE C1002s mVAL.C 77 21.15 36.42 42.99 21.85 35.85 43.42 19.44 37.63 44.22 19.99 37.74 45.31 19.72 36.41 43.34 19.34 35.09 44.07 3 0 4.99-999 ?-999 ?-999 ? O3 NHE C1002 mARG.C 78 18.58 38.54 43.75 18.13 38.28 42.90 16.84 40.13 44.50 16.09 39.69 43.64 18.33 39.80 44.47 18.99 40.96 43.72 2 0 8.55-999 ?-999 ?-999 ? O3 NHE C1002 mILE.C 79 16.47 40.96 45.44 17.15 41.10 46.16 15.43 43.09 45.24 15.14 43.71 44.20 15.16 41.60 45.40 14.32 41.30 46.69 3 0 12.14-999 ?-999 ?-999 ? O3 NHE C1002 mGLY.D 3 2.80 26.40 52.24 2.30 25.61 51.89 4.23 27.15 54.05 3.72 26.30 54.78 3.55 27.56 52.76-999.99-999.99-999.99 1 0 15.51-999 ?-999 ?-999 ? O3 NHE C1001 mMETD 4 5.37 27.75 54.33 5.63 28.47 53.68 6.58 28.61 56.35 7.39 28.51 57.28 6.18 27.39 55.49 7.40 26.61 55.03 2 0 11.83-999 ?-999 ?-999 ? O3 NHE C1001 mGLY~D 5 5.99 29.75 56.04 5.40 29.71 55.24 5.09 31.93 56.44 4.28 31.61 55.58 6.19 30.96 56.83-999.99-999.99-999.99 1 0 10.82-999 ?-999 ?-999 ? O3 NHE C1001 mTHR~D 6 5.10 33.10 57.06 5.89 33.21 57.65 3.91 34.50 55.44 2.78 34.57 54.96 4.08 34.11 56.90 4.45 35.37 57.69 2 0 13.00-999 ?-999 ?-999 ? O3 NHE C1001 mLEU~D 7 5.03 34.74 54.76 5.87 34.61 55.29 4.50 34.02 52.46 3.63 34.26 51.63 5.03 35.14 53.36 6.44 35.59 52.89 3 0 15.52-999 ?-999 ?-999 ? O3 NHE C1001 mTHR~D 8 5.06 32.82 52.57 5.73 32.72 53.30 3.24 31.23 51.94 2.55 30.79 51.02 4.66 31.77 51.64 5.66 30.62 51.54 2 0 16.13-999 ?-999 ?-999 ? O3 NHE C1001 mARG~D 9 2.80 31.29 53.19 3.49 31.63 53.84 0.41 31.82 52.80 -0.58 31.37 52.19 1.40 30.89 53.53 1.18 30.90 55.04 2 0 16.30-999 ?-999 ?-999 ? O3 NHE C1001 mTYR~D 10 0.70 33.12 52.82 1.51 33.33 53.36 -0.09 33.90 50.58 -1.13 33.85 49.93 -0.11 34.13 52.10 0.36 35.56 52.45 3 0 19.00-999 ?-999 ?-999 ? O3 NHE C1001 mLEU~D 11 1.10 33.72 50.00 1.89 33.81 50.61 0.41 32.15 48.18 -0.29 32.15 47.15 1.21 33.40 48.59 2.72 33.28 48.15 3 0 20.75-999 ?-999 ?-999 ? O3 NHE C1001 mGLU~D 12 0.53 31.08 48.97 1.14 31.22 49.75 -1.71 30.08 48.73 -2.44 29.59 47.85 -0.18 29.84 48.71 0.20 28.83 49.78 2 0 20.94-999 ?-999 ?-999 ? O3 NHE C1001 mGLU~D 13 -2.18 30.83 49.70 -1.48 31.14 50.34 -4.14 32.02 48.63 -5.18 31.77 48.03 -3.64 31.14 49.79 -4.01 31.72 51.16 2 0 22.47-999 ?-999 ?-999 ? O3 NHE C1001 mALA~D 14 -3.36 33.02 48.28 -2.58 33.17 48.90 -3.71 32.98 45.82 -4.67 33.11 45.04 -3.63 33.81 47.08 -2.57 34.92 46.93 2 0 24.85-999 ?-999 ?-999 ? O3 NHE C1001 mMETD 15 -2.77 32.05 45.61 -2.08 31.97 46.33 -3.96 30.22 44.48 -4.51 29.85 43.44 -2.81 31.23 44.40 -1.46 30.53 44.15 2 0 26.00-999 ?-999 ?-999 ? N NHE C1002 mALA~D 16 -4.30 29.77 45.69 -3.68 30.07 46.42 -6.80 29.59 45.39 -7.73 28.92 44.89 -5.49 28.90 45.90 -5.63 28.48 47.35 2 0 26.45-999 ?-999 ?-999 ? O3 NHE C1001 mARG~D 17 -6.83 30.92 45.48 -5.96 31.30 45.82 -7.97 32.21 43.69 -8.88 32.89 43.24 -7.98 31.75 45.14 -8.09 32.95 46.09 2 0 28.86-999 ?-999 ?-999 ? O3 NHE C1001 mALA.D 18 -6.95 31.80 42.93 -6.31 31.18 43.37 -7.93 31.65 40.75 -8.33 30.53 40.98 -6.82 32.27 41.57 -5.42 31.88 40.96 2 0 30.05-999 ?-999 ?-999 ? C2 NHE C1002 mARG^D 19 -8.46 32.43 39.82 -8.07 33.36 39.80 -9.10 32.21 37.50 -8.52 33.24 37.21 -9.51 31.97 38.92 -10.83 32.66 39.27 2 0 -32.92-999 ?-999 ?-999 ? C2 NHE C1002s mTYR^D 20 -9.35 31.22 36.63 -9.87 30.46 37.01 -10.09 31.26 34.25 -11.18 30.74 34.55 -8.91 31.27 35.24 -7.95 30.12 34.92 3 0 32.95-999 ?-999 ?-999 ? C2 NHE C1002 mGLU^D 21 -9.84 31.84 33.08 -8.88 32.09 32.97 -10.27 31.86 30.70 -9.15 32.26 30.41 -10.85 32.07 32.07 -11.35 33.51 32.15 2 0 35.67-999 ?-999 ?-999 ? C2 NHE C1002 mLEU^D 22 -11.06 31.22 29.85 -11.90 30.85 30.26 -11.15 32.37 27.72 -12.32 32.76 27.76 -10.73 31.10 28.43 -11.43 29.85 27.83 3 0 36.79-999 ?-999 ?-999 ? C2 NHE C1002 mILE.D 23 -10.17 33.01 27.10 -9.28 32.58 27.18 -9.96 33.98 24.92 -9.28 32.98 24.64 -10.40 34.24 26.36 -9.72 35.49 27.02 3 0 37.24-999 ?-999 ?-999 ? O3 NHE C1002 mALA.D 24 -10.41 34.82 24.00 -10.89 35.61 24.36 -9.06 35.44 22.21 -9.25 36.63 21.90 -10.18 34.56 22.59 -11.42 34.86 21.77 2 0 38.78-999 ?-999 ?-999 ? O3 NHE C1002 mASP.D 25 -7.87 34.87 22.27 -7.87 33.87 22.37 -5.44 34.80 21.89 -5.49 33.58 21.99 -6.68 35.66 22.18 -6.53 36.44 23.49 2 0 36.04-999 ?-999 ?-999 ? O3 NHE C1002 mGLU.D 26 -4.34 35.46 21.51 -4.51 36.44 21.38 -2.66 33.95 22.48 -2.12 32.84 22.34 -3.03 34.83 21.30 -1.97 35.92 21.16 2 0 33.54-999 ?-999 ?-999 ? O3 NHE C1002 mGLU.D 27 -2.94 34.49 23.67 -3.29 35.42 23.60 -4.15 33.56 25.52 -4.64 34.38 26.29 -2.76 33.80 24.93 -1.88 34.65 25.86 2 0 31.20-999 ?-999 ?-999 ? O3 NHE C1002 mPRO.D 28 -4.77 32.42 25.17 -4.19 31.75 24.70 -6.50 31.96 26.96 -7.68 31.88 27.30 -6.18 32.20 25.48 -6.52 30.95 24.65 3 0 33.88-999 ?-999 ?-999 ? O3 NHE C1002 mTYR^D 29 -5.49 31.84 27.81 -4.58 31.87 27.40 -5.47 32.94 30.01 -4.40 33.55 29.91 -5.73 31.67 29.24 -4.95 30.48 29.83 3 0 31.85-999 ?-999 ?-999 ? O3 NHE C1002 mTYR^D 30 -6.49 33.37 30.73 -7.32 32.82 30.62 -6.52 34.08 33.04 -7.32 33.22 33.36 -6.41 34.53 31.59 -7.57 35.48 31.26 3 0 31.61-999 ?-999 ?-999 ? O3 NHE C1002 mGLY^D 31 -5.72 34.66 33.94 -5.07 35.32 33.57 -5.85 35.56 36.21 -5.20 36.56 35.86 -5.85 34.31 35.37-999.99-999.99-999.99 1 0 30.04-999 ?-999 ?-999 ? O3 NHE C1002 mGLU^D 32 -6.56 35.53 37.33 -7.07 34.68 37.47 -6.84 36.14 39.64 -7.41 35.07 39.82 -6.57 36.65 38.25 -7.66 37.66 37.85 2 0 30.42-999 ?-999 ?-999 ? O3 NHE C1002 mILE.D 33 -6.43 36.92 40.63 -5.85 37.68 40.34 -7.84 37.78 42.33 -7.46 38.96 42.46 -6.82 36.66 42.02 -5.60 36.66 42.98 3 0 30.46-999 ?-999 ?-999 ? O3 NHE C1002 mPRO.D 34 -9.13 37.41 42.35 -9.30 36.43 42.28 -10.00 39.28 43.75 -10.38 40.45 43.75 -10.18 38.45 42.48 -11.48 37.64 42.57 3 0 33.56-999 ?-999 ?-999 ? O3 NHE C1001 mASP.D 35 -9.47 38.68 44.82 -9.22 37.73 44.66 -8.23 40.53 46.09 -8.21 41.37 46.99 -9.27 39.39 46.10 -8.82 38.40 47.17 2 0 30.84-999 ?-999 ?-999 ? O3 NHE C1001 mLEU.D 36 -7.37 40.51 45.07 -7.59 39.81 44.39 -6.34 42.12 43.58 -5.86 41.63 42.54 -6.22 41.39 44.93 -4.92 40.56 44.98 3 0 30.39-999 ?-999 ?-999 ? O3 NHE C1001 mPRO.D 37 -6.99 43.30 43.60 -7.30 43.55 44.52 -5.95 44.44 41.70 -4.97 44.94 42.28 -7.24 44.17 42.45 -7.80 45.45 43.08 3 0 32.52-999 ?-999 ?-999 ? O3 NHE C1002 mGLY.D 38 -5.91 44.05 40.44 -6.71 43.56 40.09 -3.78 43.20 39.55 -2.81 43.30 38.78 -4.74 44.36 39.66-999.99-999.99-999.99 1 0 30.31-999 ?-999 ?-999 ? O3 NHE C1002 mVAL.D 39 -4.01 42.11 40.29 -4.76 42.21 40.95 -3.82 39.92 39.05 -4.72 39.15 39.35 -3.20 40.87 40.10 -2.90 40.14 41.40 3 0 27.73-999 ?-999 ?-999 ? O3 NHE C1002 mTRP^D 40 -3.29 39.99 37.83 -2.58 40.69 37.74 -2.60 38.86 35.78 -1.56 39.51 35.85 -3.72 39.12 36.74 -4.95 39.69 36.03 3 0 28.22-999 ?-999 ?-999 ? O3 NHE C1002 mALA^D 41 -2.82 37.89 34.88 -3.73 37.49 34.94 -2.53 36.66 32.80 -3.69 36.27 32.93 -1.84 37.44 33.90 -0.80 36.54 34.57 2 0 26.82-999 ?-999 ?-999 ? O3 NHE C1002 mTHR^D 42 -1.80 36.40 31.73 -0.90 36.84 31.71 -1.19 34.56 30.28 -0.04 34.81 30.58 -2.30 35.54 30.66 -2.64 36.33 29.38 2 0 28.16-999 ?-999 ?-999 ? O3 NHE C1002 mGLY^D 43 -1.56 33.48 29.59 -2.55 33.37 29.48 -1.12 31.68 27.92 -2.30 31.68 27.66 -0.58 32.54 29.04-999.99-999.99-999.99 1 0 27.25-999 ?-999 ?-999 ? O3 NHE C1002 mLYS.D 44 -0.23 30.94 27.27 0.70 30.99 27.64 -1.14 28.80 26.60 -1.84 28.09 25.87 -0.60 30.11 26.11 0.61 29.89 25.20 2 0 28.94-999 ?-999 ?-999 ? O3 NHE C1002 mSER~D 45 -0.84 28.49 27.87 -0.24 29.16 28.30 -1.79 27.68 29.96 -1.43 28.74 30.46 -1.34 27.29 28.55 -0.23 26.21 28.62 2 0 28.54-999 ?-999 ?-999 ? C2 NHE C1002 mLEU~D 46 -2.64 26.86 30.57 -2.96 26.09 30.00 -1.81 27.10 32.87 -1.72 27.95 33.73 -3.04 27.07 31.94 -4.04 25.98 32.35 3 0 28.61-999 ?-999 ?-999 ? C2 NHE C1002 mLYS~D 47 -0.84 26.20 32.67 -1.01 25.58 31.90 1.18 27.43 33.36 1.62 27.99 34.33 0.36 26.15 33.52 1.18 24.89 33.15 2 0 25.06-999 ?-999 ?-999 ? C2 NHE C1002 mGLU~D 48 1.34 27.91 32.13 0.91 27.37 31.41 1.38 30.34 32.49 2.00 31.18 33.10 2.10 29.13 31.88 2.30 29.34 30.37 2 0 23.76-999 ?-999 ?-999 ? C2 NHE C1002 mCYH~D 49 0.07 30.41 32.31 -0.31 29.68 31.74 -0.52 31.51 34.46 -0.29 32.57 35.05 -0.72 31.48 32.93 -2.18 31.23 32.60 2 0 25.83-999 ?-999 ?-999 ? C2 NHE C1002 mGLU~D 50 -0.62 30.35 35.10 -0.86 29.58 34.50 0.97 30.74 36.94 1.09 31.52 37.89 -0.40 30.22 36.54 -0.57 28.78 37.02 2 0 24.38-999 ?-999 ?-999 ? C2 NHE C1002 mALA~D 51 2.00 30.32 36.19 1.75 29.68 35.46 3.47 32.31 36.33 4.07 32.97 37.16 3.38 30.78 36.44 4.40 30.07 35.46 2 0 20.77-999 ?-999 ?-999 ? C2 NHE C1002 mASN~D 52 2.85 32.88 35.29 2.40 32.24 34.67 2.09 35.05 36.19 2.45 36.16 36.59 2.87 34.33 35.12 2.34 34.71 33.72 2 0 21.68-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~D 53 1.00 34.42 36.64 0.82 33.54 36.20 0.91 35.02 39.03 0.81 35.99 39.76 0.16 35.00 37.70 -1.18 34.22 37.86 3 0 23.72-999 ?-999 ?-999 ? O3 NHE C1002 mGLN~D 54 1.63 33.95 39.36 1.60 33.18 38.73 3.51 35.07 40.54 3.74 35.81 41.50 2.41 34.01 40.63 3.06 32.67 41.02 2 0 21.10-999 ?-999 ?-999 ? C2 NHE C1002 mALA~D 55 4.20 35.13 39.41 3.97 34.41 38.75 4.61 37.59 39.46 5.20 38.44 40.14 5.20 36.20 39.18 5.76 36.10 37.73 2 0 18.66-999 ?-999 ?-999 ? O3 NHE C1002 mALA~D 56 3.41 37.84 38.95 3.00 37.07 38.46 2.38 39.35 40.58 2.52 40.42 41.12 2.77 39.15 39.10 1.54 39.22 38.24 2 0 21.63-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~D 57 1.83 38.31 41.20 1.72 37.50 40.62 2.63 38.76 43.47 2.51 39.63 44.35 1.43 38.35 42.60 0.94 36.96 43.06 3 0 22.58-999 ?-999 ?-999 ? O3 NHE C1002 mGLU~D 58 3.78 38.12 43.25 3.78 37.47 42.49 5.43 39.81 43.90 5.80 40.46 44.86 4.92 38.38 44.10 6.04 37.34 43.85 2 0 19.32-999 ?-999 ?-999 ? O3 NHE C1002 mASP~D 59 5.45 40.30 42.66 5.13 39.66 41.95 4.95 42.73 43.05 5.37 43.76 43.58 5.90 41.69 42.42 6.10 41.93 40.90 2 0 19.40-999 ?-999 ?-999 ? O3 NHE C1002 mTRP~D 60 3.66 42.43 42.98 3.48 41.58 42.49 2.75 43.24 45.09 2.73 44.28 45.73 2.62 43.27 43.54 1.27 42.72 43.05 3 0 23.09-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~D 61 2.93 42.07 45.68 2.93 41.29 45.06 4.41 42.69 47.60 4.38 43.45 48.55 3.12 41.99 47.13 3.10 40.54 47.59 3 0 22.68-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~D 62 5.53 42.47 46.91 5.46 41.73 46.24 6.51 44.79 47.19 6.98 45.49 48.07 6.75 43.26 47.14 7.75 42.99 46.02 3 0 20.08-999 ?-999 ?-999 ? O3 NHE C1002 mPHE~D 63 5.78 45.28 46.20 5.49 44.60 45.53 4.81 47.18 47.39 5.33 48.12 47.99 5.45 46.69 46.12 4.52 46.92 44.91 3 0 22.74-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~D 64 3.71 46.55 47.81 3.46 45.80 47.20 3.82 46.83 50.26 3.87 47.79 51.04 2.96 46.91 49.02 1.76 45.99 49.25 3 0 25.54-999 ?-999 ?-999 ? O3 NHE C1002 mLEU~D 65 4.49 45.69 50.46 4.35 45.01 49.74 6.44 46.54 51.73 6.70 47.06 52.80 5.33 45.50 51.65 5.95 44.09 51.66 3 0 22.08-999 ?-999 ?-999 ? C2' NHE C1001 mSER~D 66 7.06 46.85 50.60 6.70 46.38 49.79 7.74 49.20 50.92 8.56 49.99 51.37 8.18 47.78 50.56 8.89 47.75 49.19 2 0 22.68-999 ?-999 ?-999 ? O3 NHE C1002 mARG~D 67 6.45 49.51 50.72 5.93 48.80 50.26 5.32 50.68 52.59 4.72 51.62 53.09 5.85 50.77 51.16 4.70 51.16 50.22 2 0 25.26-999 ?-999 ?-999 ? C2' NHE C1001 mGLY.D 68 5.52 49.54 53.24 5.97 48.83 52.71 3.58 49.21 54.78 3.00 49.56 55.82 5.09 49.38 54.64-999.99-999.99-999.99 1 0 22.78-999 ?-999 ?-999 ? C2' NHE C1001 mGLU.D 69 2.94 48.66 53.75 3.54 48.43 52.97 1.23 46.93 53.87 2.03 46.09 53.42 1.51 48.42 53.76 0.85 48.99 52.50 2 0 24.74-999 ?-999 ?-999 ? C2' NHE C1001 mTHR.D 70 0.10 46.59 54.47 -0.43 47.35 54.84 -1.31 44.84 53.48 -2.17 45.67 53.11 -0.31 45.20 54.58 -0.91 44.87 55.97 2 0 23.36-999 ?-999 ?-999 ? O3 NHE C1001 mPRO.D 71 -1.20 43.62 52.94 -0.49 43.03 53.32 -3.45 42.84 52.44 -3.54 42.59 53.65 -2.09 43.21 51.87 -1.38 41.98 51.30 3 0 24.47-999 ?-999 ?-999 ? O3 NHE C1001 mPRO.D 72 -4.49 42.76 51.59 -4.29 43.04 50.65 -5.77 40.92 52.73 -5.09 39.98 52.24 -5.81 42.30 52.06 -6.63 42.23 50.77 3 0 26.23-999 ?-999 ?-999 ? O3 NHE C1001 mPRO.D 73 -6.55 40.75 53.81 -7.05 41.54 54.17 -7.29 38.44 53.39 -8.21 38.85 52.67 -6.60 39.40 54.37 -7.42 39.57 55.67 3 0 24.29-999 ?-999 ?-999 ? O3 NHE C1001 mLEU.D 74 -6.83 37.19 53.36 -6.06 37.03 53.97 -8.04 35.08 53.43 -7.39 34.11 53.78 -7.42 36.16 52.52 -6.33 35.57 51.61 3 0 24.66-999 ?-999 ?-999 ? O3 NHE C1001 mGLY.D 75 -9.30 35.24 53.83 -9.80 36.00 53.40 -9.12 34.56 56.17 -9.02 35.69 56.62 -9.84 34.32 54.85-999.99-999.99-999.99 1 0 25.09-999 ?-999 ?-999 ? O3 NHE C1001 mGLU.D 76 -8.61 33.52 56.81 -8.80 32.62 56.41 -6.34 34.02 57.74 -5.54 34.22 58.66 -7.84 33.78 58.03 -8.07 32.72 59.11 2 0 21.95-999 ?-999 ?-999 ? O3 NHE C1001 mVAL.D 77 -5.97 34.04 56.46 -6.74 33.91 55.83 -4.20 35.72 55.85 -4.76 36.43 55.00 -4.55 34.25 56.04 -4.22 33.38 54.81 3 0 20.00-999 ?-999 ?-999 ? O3 NHE C1001 mARG.D 78 -3.28 36.19 56.69 -2.85 35.50 57.27 -1.43 37.81 56.79 -0.68 36.94 57.19 -2.94 37.59 56.76 -3.48 38.20 58.06 2 0 19.57-999 ?-999 ?-999 ? O3 NHE C1001 mILE.D 79 -1.01 39.00 56.40 -1.69 39.55 55.92 0.32 40.60 57.67 -0.21 41.64 57.34 0.36 39.43 56.70 1.18 39.72 55.42 3 0 18.19-999 ?-999 ?-999 ? O3 NHE C1001 mGLU.D 80 0.88 40.42 58.86 1.15 39.48 59.05 2.54 41.93 59.80 3.42 41.06 59.75 1.07 41.53 59.81 0.71 41.09 61.22 2 0 17.84-999 ?-999 ?-999 ? O3 NHE C1001 mLEU.D 81 2.82 43.23 59.83 2.02 43.82 59.91 4.91 43.76 61.14 4.41 44.44 62.05 4.22 43.69 59.76 4.32 45.04 59.06 3 0 17.45-999 ?-999 ?-999 ? C2 NHE C1001 mPRO.D 82 6.08 43.09 61.28 6.43 42.63 60.47 7.13 44.48 62.98 7.57 45.28 62.13 6.76 43.07 62.58 8.00 42.20 62.32 3 0 14.36-999 ?-999 ?-999 ? C4' NHE C1001 mHIS.D 83 6.91 44.80 64.26 6.61 44.03 64.81 6.42 47.16 63.87 6.98 48.24 63.65 7.11 46.16 64.78 8.60 46.50 64.89 3 0 15.32-999 ?-999 ?-999 ? C4' NHE C1001