HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-FEB-08 3C6V COMPND PROBABLE TAUTOMERASE/DEHALOGENASE AU4130; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS AF293; SOURCE 3 ORGANISM_TAXID: 330879; SOURCE 4 STRAIN: AF293 / CBS 101355 / FGSC A1100; SOURCE 5 GENE: AU04310, AFUA_3G03220; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: P15TVLIC AUTHOR A.U.SINGER,T.A.BINKOWSKI,T.SKARINA,O.KAGAN,A.M.EDWARDS,A.JOACHIMIAK, AUTHOR 2 A.SAVCHENKO,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 16 HET MSE A 73 8 HET MSE A 93 8 HET MSE B 1 8 HET MSE B 73 8 HET MSE B 93 8 HET MSE C 1 8 HET MSE C 73 8 HET MSE C 93 8 HET NA B 141 1 HET SO4 B 142 5 HET CL C 141 1 SITE 1 AC1 3 TYR B -3 ARG B 71 ASP C 111 SITE 1 AC2 3 ARG B 136 VAL B 138 ARG B 139 SITE 1 AC3 1 HOH C 350 mPHE.A -2 17.99 76.16 56.80 17.45 76.90 57.21 17.87 74.17 55.40 16.98 73.52 55.95 18.79 75.06 56.19 19.56 74.25 57.24 3 0 22.26-999 ?-999 ?-999 ? CL CL C 141 mGLN.A -1 18.07 74.14 54.10 18.80 74.74 53.77 17.81 71.90 53.27 19.01 71.68 53.48 17.26 73.31 53.25 17.34 73.79 51.81 2 0 19.42-999 ?-999 ?-999 ? CL CL C 141 mGLY.A 0 16.92 70.96 53.04 15.98 71.15 53.33 17.90 68.78 53.40 18.08 69.08 54.60 17.34 69.75 52.42-999.99-999.99-999.99 1 0 18.59-999 ?-999 ?-999 ? CL CL C 141 mMETA 1 18.12 67.56 52.96 17.97 67.38 51.99 20.07 66.61 53.95 20.70 67.12 53.01 18.55 66.61 53.93 17.98 65.22 53.66 2 0 20.36-999 ?-999 ?-999 ? CL CL C 141 mPRO.A 2 20.64 66.15 55.06 20.00 66.10 55.83 22.15 64.22 55.16 21.40 63.50 55.84 22.02 65.76 55.22 22.34 66.25 56.62 3 0 21.61-999 ?-999 ?-999 ? CL CL C 141 mARG^A 3 23.08 63.72 54.35 23.49 64.38 53.73 24.89 62.21 54.68 25.67 62.76 53.88 23.41 62.28 54.43 23.08 61.51 53.14 2 0 22.14-999 ?-999 ?-999 ? CL CL C 141 mTRP^A 4 25.28 61.60 55.80 24.54 61.23 56.36 27.18 60.07 55.90 26.49 59.10 56.30 26.71 61.49 56.12 26.98 61.85 57.59 3 0 24.48-999 ?-999 ?-999 ? CL CL C 141 mLEU^A 5 28.32 59.94 55.25 28.65 60.79 54.83 30.28 58.74 56.00 31.05 59.69 55.83 29.02 58.64 55.18 29.43 58.30 53.74 3 0 25.52-999 ?-999 ?-999 ? NA NA B 141 mILE^A 6 30.50 57.76 56.89 29.84 57.01 56.87 32.44 56.54 57.67 32.05 55.51 58.21 31.63 57.82 57.80 31.18 58.11 59.26 3 0 24.27-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN^A 7 33.56 56.61 56.95 33.70 57.50 56.51 35.54 55.55 57.96 35.93 56.65 58.37 34.47 55.47 56.83 35.16 55.51 55.47 2 0 24.17-999 ?-999 ?-999 ? O2 SO4 B 142 mHIS^A 8 35.98 54.42 58.47 35.62 53.61 58.02 37.66 53.12 59.76 37.21 52.06 59.26 36.91 54.44 59.63 36.15 54.75 60.95 3 0 22.56-999 ?-999 ?-999 ? O3 SO4 B 142 mSER.A 9 38.81 53.19 60.43 39.07 54.10 60.74 38.94 51.10 61.76 38.06 51.55 62.51 39.60 52.01 60.69 41.01 52.44 61.10 2 0 22.72-999 ?-999 ?-999 ? O3 SO4 B 142 mPRO.A 10 39.38 49.82 61.84 40.02 49.55 61.12 39.45 49.42 64.27 40.46 50.16 64.34 38.96 48.90 62.92 39.67 47.58 62.59 3 0 25.22-999 ?-999 ?-999 ? O3 SO4 B 142 mASN.A 11 38.74 49.03 65.33 37.90 48.54 65.09 39.30 50.82 67.00 40.17 51.25 67.78 39.16 49.32 66.72 40.47 48.58 67.06 2 0 24.45-999 ?-999 ?-999 ? O3 SO4 B 142 mTHR.A 12 38.48 51.61 66.30 37.78 51.11 65.79 37.36 53.72 66.87 37.47 54.65 67.67 38.62 53.06 66.30 38.95 53.58 64.88 2 0 21.49-999 ?-999 ?-999 ? O3 SO4 B 142 mLEU.A 13 36.19 53.26 66.44 36.26 52.58 65.70 34.17 52.51 67.56 33.96 51.52 66.85 34.92 53.72 67.00 34.08 54.42 65.92 3 0 23.21-999 ?-999 ?-999 ? O3 SO4 B 142 mTHR~A 14 33.71 52.60 68.80 34.01 53.42 69.30 31.40 51.71 68.79 31.03 52.79 68.33 32.85 51.55 69.34 32.77 51.59 70.89 2 0 26.32-999 ?-999 ?-999 ? O3 SO4 B 142 mPRO~A 15 30.58 50.64 68.87 31.00 49.78 69.17 28.48 51.97 69.33 27.67 52.73 68.80 29.15 50.83 68.51 28.51 49.46 68.84 3 0 29.35-999 ?-999 ?-999 ? O3 SO4 B 142 mGLU~A 16 28.83 52.11 70.61 29.45 51.38 70.93 28.79 54.62 70.97 27.99 55.58 70.96 28.37 53.21 71.47 28.82 52.98 72.93 2 0 28.69-999 ?-999 ?-999 ? O3 SO4 B 142 mGLU~A 17 30.03 54.74 70.53 30.59 53.92 70.60 29.82 56.34 68.66 29.52 57.52 68.40 30.51 56.00 70.00 32.03 55.97 69.80 2 0 25.11-999 ?-999 ?-999 ? O3 SO4 B 142 mLYS~A 18 29.58 55.33 67.82 29.92 54.45 68.13 27.45 56.13 66.79 27.01 57.08 66.13 28.86 55.60 66.54 28.77 54.31 65.68 2 0 26.48-999 ?-999 ?-999 ? O3 SO4 B 142 mSER~A 19 26.74 55.49 67.73 27.20 54.71 68.13 25.39 57.34 68.66 24.54 58.16 68.29 25.39 55.92 68.12 24.78 54.93 69.15 2 0 29.22-999 ?-999 ?-999 ? O3 SO4 B 142 mHIS~A 20 26.35 57.64 69.54 26.97 56.88 69.77 26.80 60.03 69.06 26.19 61.09 69.02 26.48 58.97 70.11 27.52 58.98 71.23 3 0 26.96-999 ?-999 ?-999 ? O3 SO4 B 142 mLEU~A 21 27.76 59.72 68.19 28.26 58.88 68.38 26.79 60.87 66.21 26.47 62.03 65.92 28.04 60.59 67.06 29.20 60.02 66.23 3 0 24.65-999 ?-999 ?-999 ? O3 SO4 B 142 mALA~A 22 26.05 59.81 65.85 26.39 58.93 66.15 23.78 60.87 65.77 23.11 61.71 65.15 24.82 60.00 65.07 24.22 58.65 64.68 2 0 27.73-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN~A 23 23.64 60.70 67.07 24.18 59.95 67.46 23.19 63.02 67.84 22.36 63.93 67.68 22.73 61.56 67.81 22.47 60.98 69.20 2 0 29.12-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN~A 24 24.48 63.26 67.99 25.05 62.44 68.13 24.79 65.32 66.60 24.37 66.50 66.54 24.98 64.64 67.96 26.44 64.68 68.39 2 0 26.00-999 ?-999 ?-999 ? O2 SO4 B 142 mILE~A 25 25.07 64.59 65.52 25.45 63.69 65.74 23.36 65.41 63.99 23.00 66.50 63.54 24.84 65.09 64.15 25.34 64.07 63.05 3 0 25.86-999 ?-999 ?-999 ? O2 SO4 B 142 mTHR~A 26 22.49 64.50 64.43 22.92 63.69 64.85 20.60 65.95 65.05 19.88 66.76 64.50 21.05 64.68 64.29 20.26 63.45 64.79 2 0 29.61-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN~A 27 21.07 66.11 66.28 21.68 65.36 66.56 21.12 68.59 66.43 20.37 69.57 66.46 20.72 67.27 67.13 21.39 67.10 68.52 2 0 29.43-999 ?-999 ?-999 ? O2 SO4 B 142 mALA~A 28 22.31 68.60 65.83 22.84 67.76 65.93 21.74 70.20 64.03 21.39 71.38 63.97 22.76 69.77 65.08 24.12 69.54 64.46 2 0 26.99-999 ?-999 ?-999 ? O2 SO4 B 142 mTYR~A 29 21.30 69.26 63.19 21.66 68.34 63.33 18.92 69.86 62.64 18.22 70.70 62.10 20.34 69.61 62.14 20.31 68.55 61.08 3 0 27.84-999 ?-999 ?-999 ? CL CL C 141 mVAL~A 30 18.49 69.13 63.66 19.11 68.40 63.94 17.16 70.85 64.82 16.14 71.53 64.73 17.18 69.41 64.30 16.87 68.42 65.43 3 0 30.29-999 ?-999 ?-999 ? CL CL C 141 mGLY~A 31 18.30 71.31 65.35 19.01 70.61 65.43 18.37 73.73 64.64 18.07 74.90 64.87 18.45 72.71 65.77-999.99-999.99-999.99 1 0 31.18-999 ?-999 ?-999 ? O2 SO4 B 142 mPHE~A 32 18.66 73.31 63.42 19.01 72.38 63.38 17.02 74.18 61.78 16.68 74.90 60.82 18.49 74.17 62.25 19.35 73.72 61.06 3 0 28.15-999 ?-999 ?-999 ? CL CL C 141 mGLY.A 33 16.17 73.35 62.40 16.58 72.80 63.12 14.33 72.10 61.13 13.19 72.06 60.68 14.76 73.28 62.02-999.99-999.99-999.99 1 0 28.50-999 ?-999 ?-999 ? CL CL C 141 mLEU.A 34 15.22 71.13 60.89 16.11 71.26 61.32 14.07 68.93 60.83 14.30 68.81 62.05 14.85 69.98 60.04 16.12 69.29 59.50 3 0 26.54-999 ?-999 ?-999 ? CL CL C 141 mPRO~A 35 13.21 68.12 60.15 12.97 68.39 59.21 13.85 66.00 61.14 14.74 65.82 60.31 12.68 66.93 60.81 11.77 66.29 59.75 3 0 28.22-999 ?-999 ?-999 ? CL CL C 141 mALA~A 36 13.83 65.41 62.33 13.03 65.63 62.89 15.19 63.40 61.72 16.36 63.09 61.40 14.92 64.50 62.76 14.58 63.87 64.10 2 0 29.95-999 ?-999 ?-999 ? CL CL C 141 mPHE~A 37 14.11 62.81 61.20 13.24 63.22 61.47 14.95 61.96 58.96 15.36 61.02 58.24 14.24 61.65 60.29 12.86 60.98 60.06 3 0 28.64-999 ?-999 ?-999 ? CL CL C 141 mTYR~A 38 15.10 63.24 58.60 14.62 63.89 59.19 17.39 63.22 57.60 18.08 62.97 56.63 15.92 63.60 57.42 15.93 65.12 57.18 3 0 24.98-999 ?-999 ?-999 ? CL CL C 141 mVAL.A 39 17.86 63.20 58.83 17.17 63.26 59.55 19.71 61.62 58.98 19.33 60.84 59.83 19.31 63.10 59.07 19.68 63.63 60.48 3 0 26.16-999 ?-999 ?-999 ? CL CL C 141 mGLN^A 40 20.50 61.26 57.97 20.68 61.98 57.30 22.56 59.86 58.06 23.30 60.68 57.48 21.04 59.89 57.88 20.71 59.26 56.51 2 0 26.19-999 ?-999 ?-999 ? CL CL C 141 mVAL^A 41 23.01 58.89 58.84 22.31 58.28 59.20 24.73 57.28 58.99 24.15 56.44 59.69 24.43 58.77 59.14 24.78 59.22 60.59 3 0 27.98-999 ?-999 ?-999 ? CL CL C 141 mHIS^A 42 25.62 56.94 58.07 26.00 57.72 57.57 27.46 55.36 57.99 28.24 56.13 57.42 25.96 55.53 57.84 25.53 55.09 56.42 3 0 28.71-999 ?-999 ?-999 ? CL CL C 141 mPHE^A 43 27.86 54.33 58.72 27.12 53.76 59.07 29.70 52.85 58.22 28.90 51.90 58.06 29.28 54.07 58.98 29.53 53.75 60.47 3 0 28.05-999 ?-999 ?-999 ? O2 SO4 B 142 mILE^A 44 30.95 52.86 57.75 31.42 53.73 57.90 32.94 51.52 57.65 33.83 52.38 57.48 31.56 51.70 57.08 31.67 51.89 55.54 3 0 28.61-999 ?-999 ?-999 ? O2 SO4 B 142 mGLU^A 45 33.13 50.40 58.34 32.31 49.85 58.50 35.28 49.51 57.68 34.83 48.62 56.92 34.46 50.05 58.82 34.41 49.03 59.97 2 0 27.54-999 ?-999 ?-999 ? O3 SO4 B 142 mGLN.A 46 36.48 50.05 57.54 36.68 50.76 58.22 38.42 48.65 57.06 39.23 49.03 57.89 37.41 49.64 56.47 38.16 50.87 55.94 2 0 27.09-999 ?-999 ?-999 ? O3 SO4 B 142 mPRO.A 47 38.39 47.38 56.60 37.69 47.17 55.92 40.80 46.86 56.88 41.08 47.55 55.91 39.35 46.41 57.12 39.02 45.13 56.31 3 0 28.69-999 ?-999 ?-999 ? O3 SO4 B 142 mALA.A 48 41.73 46.48 57.75 41.38 45.96 58.53 43.56 46.28 56.16 43.17 45.17 55.76 43.14 46.81 57.53 44.04 46.22 58.65 2 0 26.96-999 ?-999 ?-999 ? O3 SO4 B 142 mGLY.A 49 44.32 47.08 55.42 44.59 47.92 55.88 43.80 47.28 52.95 44.12 47.13 51.75 44.70 46.71 54.05-999.99-999.99-999.99 1 0 28.08-999 ?-999 ?-999 ? O3 SO4 B 142 mTHR.A 50 42.68 47.91 53.36 42.55 47.89 54.35 41.73 50.10 52.45 41.07 50.71 51.60 41.74 48.55 52.42 40.25 48.06 52.60 2 0 28.08-999 ?-999 ?-999 ? O3 SO4 B 142 mSER^A 51 42.43 50.71 53.42 42.90 50.08 54.03 43.93 52.69 53.57 44.77 52.18 54.35 42.50 52.18 53.54 41.81 52.61 54.84 2 0 24.34-999 ?-999 ?-999 ? O2 SO4 B 142 mPHE^A 52 44.19 53.72 52.77 43.40 54.09 52.28 45.49 55.78 52.70 44.66 56.40 52.04 45.56 54.26 52.64 46.22 53.78 51.31 3 0 22.22-999 ?-999 ?-999 ? O1 SO4 B 142 mILE^A 53 46.29 56.35 53.57 46.82 55.70 54.12 47.87 58.08 53.53 48.70 57.54 54.27 46.39 57.80 53.70 45.83 58.28 55.09 3 0 18.68-999 ?-999 ?-999 ? O1 SO4 B 142 mGLY.A 54 48.20 58.90 52.54 47.43 59.31 52.07 50.29 57.89 51.75 51.51 57.75 51.92 49.60 59.15 52.20-999.99-999.99-999.99 1 0 18.03-999 ?-999 ?-999 ? O1 SO4 B 142 mGLY.A 55 49.52 56.95 51.20 48.54 57.17 51.22 50.38 54.65 51.64 50.96 53.65 51.29 50.08 55.73 50.63-999.99-999.99-999.99 1 0 21.51-999 ?-999 ?-999 ? O1 SO4 B 142 mGLU^A 56 50.03 54.89 52.91 49.59 55.77 53.05 48.99 53.52 54.64 48.05 54.34 54.71 50.29 53.92 53.98 51.18 54.54 55.05 2 0 20.90-999 ?-999 ?-999 ? O1 SO4 B 142 mGLN^A 57 48.90 52.30 55.16 49.67 51.69 55.00 47.60 52.94 57.09 48.62 53.33 57.66 47.69 51.96 55.92 47.74 50.54 56.45 2 0 22.03-999 ?-999 ?-999 ? O1 SO4 B 142 mHIS.A 58 46.39 53.34 57.44 45.64 53.01 56.86 45.33 53.45 59.63 44.19 53.08 59.32 46.21 54.21 58.60 45.60 55.59 58.19 3 0 19.21-999 ?-999 ?-999 ? O3 SO4 B 142 mPRO.A 59 45.85 53.23 60.86 46.75 53.62 61.02 44.17 53.27 62.77 43.57 52.68 63.67 45.12 52.47 61.87 46.25 51.91 62.75 3 0 19.94-999 ?-999 ?-999 ? O3 SO4 B 142 mASN.A 60 44.03 54.57 62.54 44.46 54.90 61.70 42.64 56.62 62.81 42.95 57.75 63.16 43.26 55.40 63.50 44.18 55.81 64.67 2 0 17.51-999 ?-999 ?-999 ? O3 SO4 B 142 mPHE^A 61 41.78 56.39 61.82 41.53 55.43 61.70 39.77 57.47 60.92 39.15 56.39 61.08 41.28 57.52 61.01 41.87 57.50 59.56 3 0 17.31-999 ?-999 ?-999 ? O3 SO4 B 142 mVAL^A 62 39.17 58.62 60.63 39.79 59.40 60.67 37.62 59.60 59.08 38.07 60.72 59.14 37.73 58.69 60.29 36.88 59.27 61.46 3 0 18.78-999 ?-999 ?-999 ? O2 SO4 B 142 mALA^A 63 37.06 59.11 57.98 36.76 58.16 58.07 35.41 60.15 56.55 34.64 59.19 56.37 36.90 59.92 56.77 37.49 59.20 55.61 2 0 19.66-999 ?-999 ?-999 ? O2 SO4 B 142 mLEU^A 64 35.00 61.42 56.59 35.74 62.09 56.68 33.23 62.40 55.16 33.99 63.19 54.65 33.58 61.77 56.50 33.19 62.70 57.66 3 0 21.07-999 ?-999 ?-999 ? O2 SO4 B 142 mTHR^A 65 32.09 62.01 54.58 31.62 61.27 55.06 30.20 63.14 53.73 29.35 62.35 54.19 31.60 62.64 53.36 31.50 61.64 52.21 2 0 21.63-999 ?-999 ?-999 ? NA NA B 141 mILE^A 66 29.98 64.43 53.60 30.75 64.94 53.20 27.98 65.48 52.72 28.45 66.37 52.01 28.72 65.04 54.00 28.96 66.25 54.94 3 0 21.87-999 ?-999 ?-999 ? CL CL C 141 mTYR^A 67 26.81 64.89 52.46 26.53 64.20 53.12 24.93 66.23 51.69 24.10 65.90 52.56 26.01 65.25 51.28 25.37 63.99 50.64 3 0 18.56-999 ?-999 ?-999 ? CL CL C 141 mHIS^A 68 24.96 67.42 51.09 25.74 67.56 50.48 23.24 68.76 49.99 23.74 68.38 48.93 23.92 68.42 51.32 24.53 69.70 51.86 3 0 17.38-999 ?-999 ?-999 ? CL CL C 141 mLEU^A 69 22.12 69.49 50.06 21.72 69.56 50.97 22.30 71.42 48.51 22.82 72.13 49.40 21.57 70.13 48.86 20.08 70.41 49.01 3 0 14.54-999 ?-999 ?-999 ? CL CL C 141 mALA.A 70 22.37 71.71 47.22 21.96 71.03 46.61 22.12 74.11 47.18 20.89 73.95 47.40 22.99 72.94 46.76 23.16 72.92 45.23 2 0 12.55-999 ?-999 ?-999 ? CL CL C 141 mARG.A 71 22.76 75.28 47.27 23.75 75.21 47.12 21.45 76.56 48.96 20.49 77.29 49.19 22.09 76.54 47.58 21.06 76.90 46.49 2 0 14.14-999 ?-999 ?-999 ? CL CL C 141 mTHR.A 72 21.97 75.76 49.89 22.78 75.26 49.57 22.17 76.51 52.24 21.64 76.80 53.31 21.41 75.65 51.24 21.39 74.19 51.77 2 0 17.36-999 ?-999 ?-999 ? CL CL C 141 mMETA 73 23.41 76.89 51.93 23.74 76.50 51.07 25.02 78.74 51.97 26.21 78.55 51.82 24.18 77.78 52.81 25.11 77.00 53.74 2 0 19.65-999 ?-999 ?-999 ? CL CL C 141 mTHR.A 74 24.40 79.76 51.40 23.46 79.92 51.69 26.03 81.60 51.10 27.14 81.85 50.60 25.13 80.57 50.44 24.20 81.19 49.37 2 0 18.80-999 ?-999 ?-999 ? CL CL C 141 mSER~A 75 25.62 82.17 52.24 24.74 81.84 52.57 27.67 82.63 53.67 27.61 81.52 54.23 26.47 83.19 52.90 25.65 84.08 53.84 2 0 22.47-999 ?-999 ?-999 ? CL CL C 141 mASP~A 76 28.74 83.40 53.73 28.70 84.25 53.19 29.50 82.75 56.02 30.00 81.80 56.64 29.87 82.99 54.55 31.04 83.97 54.43 2 0 24.68-999 ?-999 ?-999 ? CL CL C 141 mGLU~A 77 28.61 83.57 56.55 28.31 84.28 55.91 27.43 82.12 58.21 27.73 81.48 59.22 28.12 83.46 57.93 27.17 84.64 58.22 2 0 25.21-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN~A 78 26.52 81.71 57.32 26.33 82.36 56.59 26.88 79.26 57.35 26.85 78.34 58.17 25.86 80.40 57.44 24.82 80.18 56.33 2 0 25.10-999 ?-999 ?-999 ? CL CL C 141 mARG~A 79 27.75 79.32 56.35 27.63 80.11 55.75 29.76 78.16 57.35 30.04 77.06 57.86 28.80 78.28 56.16 29.55 78.58 54.85 2 0 23.39-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN~A 80 30.27 79.30 57.80 30.02 80.10 57.26 30.40 78.82 60.25 31.01 78.10 61.06 31.11 79.33 59.01 31.68 80.73 59.25 2 0 20.67-999 ?-999 ?-999 ? O2 SO4 B 142 mGLY~A 81 29.14 79.21 60.42 28.79 79.83 59.72 28.14 77.22 61.54 28.20 76.58 62.59 28.34 78.73 61.56-999.99-999.99-999.99 1 0 22.48-999 ?-999 ?-999 ? O2 SO4 B 142 mPHE~A 82 27.92 76.66 60.33 27.86 77.31 59.57 29.05 74.49 60.60 29.00 73.51 61.38 27.76 75.21 60.17 27.40 74.84 58.72 3 0 22.57-999 ?-999 ?-999 ? O2 SO4 B 142 mLEU~A 83 30.19 74.96 60.08 30.09 75.76 59.48 31.76 74.41 61.91 32.19 73.43 62.51 31.47 74.33 60.40 32.61 74.96 59.59 3 0 18.84-999 ?-999 ?-999 ? O2 SO4 B 142 mLYS~A 84 31.54 75.57 62.51 31.27 76.31 61.89 30.85 74.64 64.71 31.32 73.98 65.65 31.69 75.70 63.98 31.30 77.11 64.44 2 0 18.26-999 ?-999 ?-999 ? O2 SO4 B 142 mARG~A 85 29.60 74.50 64.27 29.41 75.03 63.45 29.04 72.16 64.84 28.92 71.40 65.80 28.62 73.63 64.94 27.22 73.87 64.32 2 0 21.04-999 ?-999 ?-999 ? O2 SO4 B 142 mILE~A 86 29.54 71.74 63.69 29.56 72.41 62.96 31.38 70.11 64.25 31.57 69.08 64.88 30.01 70.34 63.60 29.93 69.70 62.16 3 0 19.77-999 ?-999 ?-999 ? O2 SO4 B 142 mASP~A 87 32.28 71.09 64.18 32.00 71.89 63.66 33.37 70.78 66.38 34.14 70.08 67.05 33.58 70.95 64.86 34.47 72.17 64.60 2 0 16.11-999 ?-999 ?-999 ? O2 SO4 B 142 mALA~A 88 32.31 71.41 66.88 31.79 71.90 66.19 31.72 69.99 68.86 31.93 69.76 70.04 31.96 71.39 68.31 30.72 72.31 68.57 2 0 17.99-999 ?-999 ?-999 ? O2 SO4 B 142 mPHE~A 89 31.29 69.05 68.03 31.05 69.36 67.11 32.29 66.72 67.87 32.77 65.78 68.55 31.22 67.65 68.48 29.80 67.06 68.35 3 0 19.31-999 ?-999 ?-999 ? O2 SO4 B 142 mLEU~A 90 32.72 67.00 66.63 32.30 67.80 66.20 35.11 66.25 66.69 35.75 65.23 66.97 33.75 66.14 66.01 33.89 66.44 64.50 3 0 17.09-999 ?-999 ?-999 ? O2 SO4 B 142 mTHR~A 91 35.55 67.47 67.01 34.89 68.21 66.86 37.06 67.02 68.93 38.00 66.24 69.15 36.90 67.66 67.53 37.33 69.15 67.47 2 0 13.80-999 ?-999 ?-999 ? O2 SO4 B 142 mPRO~A 92 36.12 67.29 69.86 35.38 67.91 69.58 36.13 65.17 71.21 36.65 64.57 72.16 36.23 66.68 71.19 35.03 67.25 71.97 3 0 15.41-999 ?-999 ?-999 ? O3 SO4 B 142 mMETA 93 35.44 64.55 70.24 34.97 65.16 69.59 36.71 62.54 69.66 37.23 61.59 70.23 35.40 63.09 70.17 34.26 62.52 69.31 2 0 17.27-999 ?-999 ?-999 ? O3 SO4 B 142 mPHE~A 94 37.26 63.14 68.61 36.84 64.02 68.38 39.76 62.90 68.39 40.66 62.05 68.43 38.38 62.52 67.88 38.30 62.85 66.39 3 0 14.74-999 ?-999 ?-999 ? O3 SO4 B 142 mGLU~A 95 39.95 64.17 68.74 39.13 64.73 68.72 41.92 63.89 70.30 43.08 63.49 70.18 41.28 64.65 69.13 41.23 66.15 69.41 2 0 11.33-999 ?-999 ?-999 ? O3 SO4 B 142 mPRO~A 96 41.17 63.64 71.39 40.22 63.97 71.36 42.11 61.47 72.23 42.92 60.88 72.93 41.78 62.93 72.54 40.69 62.97 73.62 3 0 13.11-999 ?-999 ?-999 ? O3 SO4 B 142 mLYS~A 97 41.50 60.91 71.18 40.84 61.52 70.72 42.97 59.42 69.80 43.38 58.31 69.43 41.76 59.53 70.75 40.51 58.93 70.11 2 0 14.89-999 ?-999 ?-999 ? O3 SO4 B 142 mGLY~A 98 43.53 60.55 69.41 43.14 61.36 69.85 44.16 60.38 67.02 44.98 60.22 66.13 44.62 60.60 68.44-999.99-999.99-999.99 1 0 12.02-999 ?-999 ?-999 ? O3 SO4 B 142 mILE.A 99 42.84 60.40 66.79 42.27 60.60 67.59 42.65 61.24 64.45 42.67 62.42 64.80 42.29 60.13 65.46 40.75 59.95 65.53 3 0 13.64-999 ?-999 ?-999 ? O3 SO4 B 142 mASP^A 100 42.97 60.84 63.22 43.16 59.86 63.12 41.74 61.79 61.37 41.31 60.74 60.89 43.05 61.81 62.13 44.21 61.49 61.17 2 0 12.69-999 ?-999 ?-999 ? O3 SO4 B 142 mTRP^A 101 41.11 62.94 61.21 41.61 63.75 61.53 39.71 63.98 59.47 40.38 64.98 59.51 39.78 62.96 60.58 38.63 63.10 61.61 3 0 14.36-999 ?-999 ?-999 ? O2 SO4 B 142 mGLU^A 102 38.92 63.69 58.44 38.47 62.80 58.49 37.30 64.65 56.95 36.69 63.59 56.88 38.76 64.64 57.34 39.58 64.21 56.13 2 0 15.42-999 ?-999 ?-999 ? O2 SO4 B 142 mTYR^A 103 36.74 65.84 56.74 37.29 66.63 57.00 35.39 66.91 55.00 36.21 67.81 54.93 35.41 65.92 56.16 34.35 66.29 57.22 3 0 17.98-999 ?-999 ?-999 ? O2 SO4 B 142 mPHE^A 104 34.43 66.72 54.11 34.01 65.81 54.13 32.58 67.59 52.85 31.98 66.51 53.12 34.04 67.78 53.18 34.90 67.74 51.90 3 0 19.81-999 ?-999 ?-999 ? NA NA B 141 mVAL^A 105 32.01 68.63 52.25 32.66 69.36 52.04 30.46 68.71 50.43 31.13 69.52 49.76 30.59 68.68 51.94 29.90 69.92 52.56 3 0 19.33-999 ?-999 ?-999 ? NA NA B 141 mTHR^A 106 29.62 67.83 49.90 29.22 67.18 50.54 27.83 68.16 48.31 27.02 67.89 49.22 29.32 67.83 48.48 29.73 66.46 47.84 2 0 16.52-999 ?-999 ?-999 ? CL CL C 141 mGLU^A 107 27.45 68.74 47.16 28.13 68.70 46.43 25.32 68.76 45.89 25.88 68.29 44.88 26.13 69.37 47.04 26.24 70.91 46.96 2 0 13.64-999 ?-999 ?-999 ? CL CL C 141 mALA^A 108 24.00 68.68 46.08 23.65 69.04 46.94 21.92 68.99 44.81 21.46 69.65 45.72 23.17 68.11 45.05 22.76 66.71 45.47 2 0 11.31-999 ?-999 ?-999 ? CL CL C 141 mPRO~A 109 21.38 69.01 43.59 21.84 68.43 42.92 18.95 69.43 44.10 18.60 68.23 44.12 20.19 69.86 43.34 19.95 69.75 41.81 3 0 9.19-999 ?-999 ?-999 ? CL CL C 141 mARG~A 110 18.26 70.40 44.71 18.62 71.32 44.57 15.98 69.42 44.69 15.23 68.60 45.22 17.09 70.10 45.51 16.53 71.39 46.15 2 0 12.04-999 ?-999 ?-999 ? CL CL C 141 mASP~A 111 15.89 69.74 43.40 16.61 70.33 43.03 14.80 67.75 42.27 13.83 67.21 41.74 14.76 69.24 42.63 14.48 70.11 41.38 2 0 10.88-999 ?-999 ?-999 ? CL CL C 141 mLEU~A 112 15.91 67.07 42.54 16.66 67.59 42.96 16.03 64.78 43.49 16.48 63.63 43.46 15.97 65.64 42.22 17.15 65.34 41.31 3 0 11.23-999 ?-999 ?-999 ? CL CL C 141 mTRP~A 113 15.53 65.33 44.58 15.14 66.24 44.43 14.15 64.26 46.28 13.23 65.12 46.29 15.56 64.67 45.88 16.11 65.67 46.88 3 0 14.61-999 ?-999 ?-999 ? CL CL C 141 mLYS^A 114 13.95 62.99 46.63 14.76 62.40 46.52 12.82 61.59 48.33 13.81 60.86 48.43 12.66 62.52 47.14 11.82 61.82 46.05 2 0 17.92-999 ?-999 ?-999 ? CL CL C 141 mILE^A 115 11.85 61.67 49.24 11.20 62.40 49.07 10.43 59.98 50.30 9.37 60.57 50.15 11.75 60.76 50.39 11.79 61.54 51.73 3 0 21.59-999 ?-999 ?-999 ? CL CL C 141 mASN.A 116 10.51 58.65 50.38 11.42 58.30 50.60 8.53 58.22 48.92 7.32 58.20 48.94 9.33 57.79 50.15 8.45 57.70 51.40 2 0 24.16-999 ?-999 ?-999 ? CL CL C 141 mGLY.A 117 9.22 58.62 47.84 10.21 58.67 47.96 7.85 60.31 46.58 7.11 60.63 45.65 8.50 58.93 46.59-999.99-999.99-999.99 1 0 21.80-999 ?-999 ?-999 ? CL CL C 141 mLEU.A 118 8.13 61.12 47.60 8.75 60.72 48.27 8.65 63.54 47.69 9.61 63.43 48.43 7.58 62.46 47.73 6.84 62.56 49.07 3 0 21.29-999 ?-999 ?-999 ? CL CL C 141 mALA.A 119 8.45 64.60 46.89 7.71 64.48 46.23 9.03 66.50 48.37 7.88 66.86 48.67 9.28 65.83 47.01 8.97 66.82 45.88 2 0 18.46-999 ?-999 ?-999 ? CL CL C 141 mPRO.A 120 10.06 66.58 49.22 10.94 66.24 48.88 9.36 68.64 50.50 9.53 69.31 49.46 9.83 67.17 50.56 11.21 67.02 51.26 3 0 20.40-999 ?-999 ?-999 ? CL CL C 141 mPRO.A 121 8.75 69.12 51.60 8.73 68.46 52.35 9.23 71.52 51.59 10.37 71.31 51.99 8.17 70.45 51.71 7.58 70.47 53.12 3 0 21.88-999 ?-999 ?-999 ? CL CL C 141 mALA.A 122 8.84 72.68 51.07 7.90 72.66 50.72 10.24 74.17 52.42 9.53 74.01 53.42 9.72 73.85 51.03 8.96 75.09 50.40 2 0 20.53-999 ?-999 ?-999 ? CL CL C 141 mALA.A 123 11.50 74.60 52.50 11.97 74.66 51.62 11.37 76.08 54.45 10.91 77.01 53.78 12.13 74.96 53.77 13.61 75.40 53.54 2 0 21.81-999 ?-999 ?-999 ? CL CL C 141 mGLY.A 124 11.21 75.99 55.76 11.64 75.19 56.17 8.96 77.00 56.36 8.31 77.79 57.01 10.48 76.97 56.53-999.99-999.99-999.99 1 0 25.33-999 ?-999 ?-999 ? CL CL C 141 mSER~A 125 8.40 76.12 55.52 9.04 75.45 55.14 6.10 75.50 56.31 6.59 74.74 57.15 6.96 76.14 55.21 6.68 75.47 53.86 2 0 25.82-999 ?-999 ?-999 ? CL CL C 141 mGLU~A 126 4.80 75.76 56.27 4.50 76.39 55.56 3.82 73.63 56.99 3.69 72.86 57.93 3.90 75.13 57.24 2.51 75.77 57.22 2 0 29.07-999 ?-999 ?-999 ? CL CL C 141 mGLU~A 127 3.90 73.23 55.72 3.94 73.99 55.07 5.18 71.17 55.98 5.11 70.05 56.50 3.94 71.82 55.34 3.97 71.70 53.80 2 0 27.34-999 ?-999 ?-999 ? CL CL C 141 mGLU~A 128 6.31 71.88 55.99 6.26 72.77 55.55 7.30 71.11 58.12 7.75 70.12 58.69 7.51 71.29 56.63 8.77 72.13 56.36 2 0 26.28-999 ?-999 ?-999 ? CL CL C 141 mLYS~A 129 6.63 72.06 58.75 6.33 72.81 58.17 5.57 70.68 60.53 5.81 70.06 61.57 6.36 71.95 60.18 5.64 73.22 60.65 2 0 29.91-999 ?-999 ?-999 ? CL CL C 141 mVAL~A 130 4.64 70.28 59.64 4.51 70.90 58.87 4.86 67.82 59.77 4.76 66.89 60.59 3.89 69.04 59.81 2.75 68.87 58.74 3 0 31.03-999 ?-999 ?-999 ? CL CL C 141 mTRP~A 131 5.79 67.84 58.83 5.74 68.63 58.22 7.71 66.70 59.97 8.07 65.62 60.41 6.80 66.76 58.74 7.63 66.93 57.45 3 0 28.83-999 ?-999 ?-999 ? CL CL C 141 mVAL~A 132 8.08 67.86 60.50 7.78 68.65 59.96 8.02 67.33 62.89 8.46 66.42 63.58 8.85 67.94 61.76 9.24 69.42 62.12 3 0 30.36-999 ?-999 ?-999 ? CL CL C 141 mARG~A 133 6.80 67.82 63.04 6.54 68.50 62.36 5.64 65.86 64.10 5.72 65.20 65.14 5.93 67.39 64.12 4.64 68.20 64.05 2 0 33.81-999 ?-999 ?-999 ? CL CL C 141 mGLU~A 134 5.30 65.32 62.92 5.28 65.98 62.16 6.27 63.05 62.58 6.21 61.83 62.74 5.01 63.90 62.76 4.04 63.64 61.58 2 0 33.68-999 ?-999 ?-999 ? CL CL C 141 mASN~A 135 7.39 63.71 62.28 7.27 64.70 62.22 8.59 61.90 61.03 9.11 60.78 61.22 8.68 63.02 62.06 9.33 62.56 63.39 2 0 31.65-999 ?-999 ?-999 ? CL CL C 141 mARG.A 136 7.92 62.19 59.92 7.55 63.12 59.91 7.27 61.99 57.60 6.80 63.12 57.72 7.75 61.23 58.83 6.75 60.12 59.20 2 0 29.86-999 ?-999 ?-999 ? CL CL C 141 mPRO.A 137 7.42 61.38 56.40 7.85 60.48 56.42 5.44 61.97 55.03 4.90 61.01 54.51 6.95 62.05 55.18 7.68 61.29 54.06 3 0 27.07-999 ?-999 ?-999 ? CL CL C 141 mVAL.A 138 4.76 63.00 55.51 5.33 63.73 55.88 2.83 63.34 54.05 3.23 64.34 53.44 3.31 63.04 55.47 2.73 64.06 56.49 3 0 29.10-999 ?-999 ?-999 ? CL CL C 141 mARG.A 139 2.00 62.46 53.49 1.79 61.65 54.03 0.38 63.80 52.23 -0.55 63.69 53.05 1.48 62.75 52.15 1.02 61.51 51.39 2 0 28.15-999 ?-999 ?-999 ? CL CL C 141 mPHE.A 140 0.50 64.83 51.40 1.36 64.88 50.88 -0.81 66.52 49.96 -1.58 66.01 49.14 -0.60 65.80 51.31 -0.71 66.76 52.53 3 0 28.41-999 ?-999 ?-999 ? CL CL C 141 mLEU~B -4 44.91 73.19 38.45 45.20 73.65 37.61 43.05 71.77 39.32 42.16 71.66 40.17 43.52 73.18 38.90 42.58 73.67 37.78 3 0 9.06-999 ?-999 ?-999 ? NA NA B 141 mTYR~B -3 43.61 70.72 38.69 44.39 70.96 38.11 43.86 68.51 39.90 43.40 67.46 40.31 43.08 69.35 38.84 42.99 68.61 37.47 3 0 -8.12-999 ?-999 ?-999 ? NA NA B 141s mPHE~B -2 45.01 69.01 40.33 45.27 69.88 39.89 45.84 69.07 42.71 46.68 68.75 43.55 45.81 68.36 41.35 47.25 68.15 40.85 3 0 11.91-999 ?-999 ?-999 ? NA NA B 141 mGLN.B -1 44.91 69.99 42.95 44.26 70.11 42.20 44.26 70.01 45.43 44.39 70.47 46.57 44.88 70.75 44.21 44.16 72.08 43.99 2 0 13.26-999 ?-999 ?-999 ? NA NA B 141 mGLY.B 0 43.58 68.89 45.19 43.55 68.62 44.23 41.49 67.79 45.98 40.96 68.15 44.90 42.96 68.14 46.27-999.99-999.99-999.99 1 0 14.10-999 ?-999 ?-999 ? NA NA B 141 mMETB 1 40.82 67.13 46.94 39.92 66.82 46.62 42.63 66.08 48.36 43.60 66.52 49.01 41.33 66.88 48.31 40.27 66.24 49.22 2 0 15.61-999 ?-999 ?-999 ? NA NA B 141 mPRO.B 2 42.69 64.93 47.66 43.64 64.60 47.65 41.20 62.95 47.78 41.95 62.47 48.66 41.66 64.16 46.96 42.41 63.66 45.74 3 0 15.26-999 ?-999 ?-999 ? NA NA B 141 mARG^B 3 40.01 62.43 47.49 39.49 62.92 46.79 39.12 60.23 47.09 38.26 60.53 46.28 39.54 61.23 48.17 38.34 61.58 49.07 2 0 17.13-999 ?-999 ?-999 ? NA NA B 141 mTRP^B 4 39.76 59.06 47.06 40.47 58.95 47.75 38.63 56.90 46.72 39.04 56.38 47.76 39.42 58.04 46.06 40.67 57.47 45.38 3 0 17.37-999 ?-999 ?-999 ? NA NA B 141 mLEU^B 5 37.50 56.55 46.13 37.23 57.14 45.37 36.75 54.38 45.45 36.42 54.69 44.29 36.71 55.40 46.56 35.25 55.83 46.85 3 0 19.43-999 ?-999 ?-999 ? NA NA B 141 mILE^B 6 37.21 53.18 45.79 37.37 53.04 46.77 36.66 50.91 45.13 37.04 50.16 46.05 37.45 52.16 44.75 38.97 51.84 44.62 3 0 20.96-999 ?-999 ?-999 ? NA NA B 141 mGLN^B 7 35.54 50.73 44.45 35.34 51.47 43.82 35.13 48.49 43.62 35.52 48.83 42.50 34.69 49.55 44.63 33.24 49.93 44.35 2 0 23.26-999 ?-999 ?-999 ? NA NA B 141 mHIS^B 8 35.09 47.20 43.99 34.67 47.03 44.88 35.05 44.79 43.45 34.58 44.56 44.60 35.63 46.15 43.09 37.17 46.11 43.18 3 0 25.63-999 ?-999 ?-999 ? NA NA B 141 mSER.B 9 35.07 43.88 42.48 35.44 44.21 41.61 35.53 41.70 43.58 36.69 42.07 43.76 34.57 42.51 42.72 34.32 41.81 41.36 2 0 28.98-999 ?-999 ?-999 ? NA NA B 141 mPRO.B 10 35.06 40.56 44.12 34.08 40.38 43.98 37.06 39.09 43.97 36.87 38.95 42.73 35.96 39.67 44.86 35.02 38.54 45.35 3 0 32.30-999 ?-999 ?-999 ? NA NA B 141 mASN.B 11 38.19 38.76 44.57 38.23 39.03 45.53 39.67 38.83 42.57 39.89 38.22 41.51 39.26 38.06 43.83 38.81 36.64 43.42 2 0 33.56-999 ?-999 ?-999 ? NA NA B 141 mTHR.B 12 39.77 40.15 42.70 39.67 40.49 43.63 41.30 41.82 41.68 42.07 41.94 40.69 40.01 41.02 41.56 38.76 41.88 41.27 2 0 30.16-999 ?-999 ?-999 ? NA NA B 141 mLEU.B 13 41.51 42.40 42.86 40.72 42.34 43.47 43.29 42.35 44.48 42.56 42.14 45.45 42.76 43.05 43.23 42.53 44.53 43.58 3 0 29.16-999 ?-999 ?-999 ? NA NA B 141 mTHR~B 14 44.57 42.05 44.49 45.07 42.27 43.65 45.48 42.53 46.69 45.54 43.71 46.33 45.15 41.43 45.68 46.44 40.66 45.35 2 0 32.04-999 ?-999 ?-999 ? NA NA B 141 mPRO~B 15 45.69 42.16 47.96 45.57 41.19 48.18 47.35 43.97 48.47 47.44 45.17 48.68 46.08 43.19 48.91 46.30 42.40 50.21 3 0 32.15-999 ?-999 ?-999 ? NA NA B 141 mGLU~B 16 48.29 43.27 47.86 48.10 42.30 47.77 49.21 44.92 46.26 49.78 46.01 46.22 49.51 43.90 47.36 50.46 42.84 46.84 2 0 32.03-999 ?-999 ?-999 ? NA NA B 141 mGLU~B 17 48.32 44.56 45.36 47.96 43.64 45.49 47.20 46.72 44.83 47.44 47.83 44.34 47.92 45.48 44.30 47.03 44.74 43.30 2 0 28.89-999 ?-999 ?-999 ? NA NA B 141 mLYS~B 18 46.30 46.55 45.80 46.15 45.59 46.04 46.66 48.70 46.97 46.57 49.92 46.78 45.62 47.71 46.42 44.70 47.24 47.55 2 0 27.09-999 ?-999 ?-999 ? NA NA B 141 mSER~B 19 47.67 48.16 47.66 47.66 47.16 47.69 49.54 49.70 47.26 49.84 50.91 47.39 48.68 48.98 48.30 49.57 48.10 49.19 2 0 28.17-999 ?-999 ?-999 ? NA NA B 141 mHIS~B 20 49.90 48.96 46.21 49.60 48.01 46.23 49.91 50.66 44.41 50.46 51.74 44.13 50.70 49.55 45.14 51.20 48.47 44.16 3 0 27.19-999 ?-999 ?-999 ? NA NA B 141 mLEU~B 21 48.62 50.42 44.12 48.30 49.50 44.35 47.72 52.72 44.39 47.86 53.85 43.88 47.79 51.46 43.52 46.38 50.90 43.21 3 0 23.64-999 ?-999 ?-999 ? NA NA B 141 mALA~B 22 47.52 52.53 45.70 47.47 51.58 46.00 48.68 54.49 46.58 48.64 55.73 46.61 47.40 53.65 46.60 47.05 53.18 48.01 2 0 23.32-999 ?-999 ?-999 ? NA NA B 141 mGLN~B 23 49.82 53.82 46.51 49.71 52.82 46.50 51.31 55.28 45.13 51.79 56.42 45.11 51.12 54.52 46.44 52.28 53.54 46.62 2 0 24.60-999 ?-999 ?-999 ? NA NA B 141 mGLN~B 24 50.90 54.67 44.03 50.58 53.73 44.16 50.03 56.60 42.70 50.44 57.67 42.19 50.92 55.35 42.74 50.53 54.36 41.66 2 0 22.21-999 ?-999 ?-999 ? NA NA B 141 mILE~B 25 48.81 56.46 43.21 48.61 55.54 43.54 48.50 58.70 44.14 48.45 59.88 43.78 47.87 57.59 43.28 46.49 57.13 43.86 3 0 19.14-999 ?-999 ?-999 ? NA NA B 141 mTHR~B 26 49.05 58.31 45.29 48.99 57.33 45.45 50.80 60.04 45.51 50.85 61.27 45.58 49.68 59.28 46.21 50.17 58.60 47.53 2 0 20.87-999 ?-999 ?-999 ? NA NA B 141 mGLN~B 27 51.69 59.31 44.83 51.51 58.32 44.83 52.38 60.96 43.05 53.03 62.00 42.85 52.83 59.94 44.13 53.80 58.89 43.57 2 0 21.56-999 ?-999 ?-999 ? NA NA B 141 mALA~B 28 51.28 60.65 42.36 50.87 59.77 42.60 50.47 62.95 41.94 50.91 63.96 41.40 50.76 61.56 41.34 49.49 60.96 40.71 2 0 17.97-999 ?-999 ?-999 ? NA NA B 141 mTYR~B 29 49.75 63.00 43.06 49.44 62.11 43.41 50.66 64.94 44.40 50.82 66.19 44.40 49.46 64.29 43.70 48.32 64.13 44.71 3 0 17.07-999 ?-999 ?-999 ? NA NA B 141 mVAL~B 30 51.48 64.10 45.01 51.19 63.14 44.98 53.59 65.29 44.63 54.23 66.32 44.92 52.71 64.58 45.68 53.44 63.41 46.42 3 0 20.60-999 ?-999 ?-999 ? NA NA B 141 mGLY~B 31 53.58 64.77 43.41 53.00 63.96 43.32 53.95 66.80 41.98 54.70 67.59 41.39 54.39 65.38 42.30-999.99-999.99-999.99 1 0 20.08-999 ?-999 ?-999 ? NA NA B 141 mPHE.B 32 52.72 67.14 42.37 52.19 66.41 42.79 52.21 69.34 43.44 51.47 70.34 43.53 52.22 68.49 42.17 50.84 68.44 41.50 3 0 17.62-999 ?-999 ?-999 ? NA NA B 141 mGLY.B 33 52.99 68.93 44.44 53.42 68.04 44.29 52.17 69.53 46.78 52.22 70.28 47.76 53.18 69.72 45.65-999.99-999.99-999.99 1 0 19.56-999 ?-999 ?-999 ? O1 SO4 B 142 mLEU.B 34 51.27 68.55 46.65 51.29 68.07 45.78 51.06 67.49 48.86 51.90 66.63 48.58 50.34 68.24 47.73 49.17 67.40 47.19 3 0 17.73-999 ?-999 ?-999 ? O1 SO4 B 142 mPRO~B 35 50.72 67.81 50.14 50.15 68.61 50.28 50.73 65.54 51.02 49.55 65.32 50.68 51.22 66.98 51.22 50.57 67.58 52.46 3 0 14.62-999 ?-999 ?-999 ? O1 SO4 B 142 mALA~B 36 51.63 64.57 51.21 52.54 64.89 51.49 50.02 62.76 51.78 49.15 62.05 51.22 51.28 63.17 51.02 52.44 62.27 51.38 2 0 16.39-999 ?-999 ?-999 ? O1 SO4 B 142 mPHE~B 37 49.90 63.20 53.03 50.61 63.85 53.31 47.39 63.23 53.41 46.39 62.76 53.91 48.79 62.75 53.90 49.02 63.16 55.39 3 0 14.56-999 ?-999 ?-999 ? O1 SO4 B 142 mTYR~B 38 47.32 64.19 52.47 48.19 64.60 52.21 45.37 63.40 51.14 44.15 63.35 50.97 46.00 64.57 51.92 46.11 65.73 50.91 3 0 15.72-999 ?-999 ?-999 ? O2 SO4 B 142 mVAL.B 39 46.20 62.53 50.59 47.15 62.60 50.89 45.09 60.38 50.35 45.80 59.65 51.01 45.70 61.56 49.61 46.78 61.09 48.64 3 0 19.28-999 ?-999 ?-999 ? O2 SO4 B 142 mGLN^B 40 43.77 60.24 50.25 43.32 60.97 49.74 42.53 58.19 49.74 41.91 58.68 48.77 43.06 59.10 50.84 41.89 59.57 51.72 2 0 20.55-999 ?-999 ?-999 ? O2 SO4 B 142 mVAL^B 41 42.76 56.89 49.90 43.27 56.66 50.73 41.69 54.78 49.73 42.38 54.15 50.58 42.32 55.91 48.94 43.50 55.35 48.11 3 0 21.45-999 ?-999 ?-999 ? NA NA B 141 mHIS^B 42 40.39 54.55 49.50 39.98 55.12 48.78 39.03 52.54 49.30 38.34 52.94 48.36 39.66 53.54 50.27 38.58 54.17 51.15 3 0 23.50-999 ?-999 ?-999 ? NA NA B 141 mPHE^B 43 39.29 51.26 49.54 39.86 51.13 50.35 37.58 49.53 49.38 37.59 49.32 50.62 38.78 50.17 48.70 39.87 49.08 48.53 3 0 24.91-999 ?-999 ?-999 ? NA NA B 141 mILE^B 44 36.55 49.20 48.60 36.64 49.49 47.65 35.09 47.27 48.25 34.73 47.43 47.06 35.39 48.46 49.14 34.14 49.35 49.29 3 0 26.51-999 ?-999 ?-999 ? NA NA B 141 mGLU^B 45 35.30 46.08 48.80 35.67 46.09 49.73 33.47 44.66 48.04 32.81 44.70 49.10 34.98 44.87 48.03 35.72 43.64 48.55 2 0 28.96-999 ?-999 ?-999 ? NA NA B 141 mGLN.B 46 32.93 44.43 46.85 33.60 44.44 46.12 31.29 42.68 46.51 31.75 42.12 45.52 31.49 44.19 46.65 31.03 44.90 45.35 2 0 29.33-999 ?-999 ?-999 ? NA NA B 141 mPRO.B 47 30.60 42.02 47.48 30.32 42.58 48.26 29.56 40.25 46.06 28.85 41.11 45.52 30.32 40.57 47.34 29.48 40.22 48.57 3 0 33.06-999 ?-999 ?-999 ? NA NA B 141 mALA.B 48 29.70 39.01 45.59 30.32 38.43 46.12 27.53 38.77 44.68 27.08 38.53 45.81 29.00 38.56 44.40 29.29 37.07 44.14 2 0 34.09-999 ?-999 ?-999 ? NA NA B 141 mGLY.B 49 26.79 39.28 43.71 27.30 39.45 42.86 25.02 40.97 44.33 23.83 41.30 44.46 25.37 39.55 43.87-999.99-999.99-999.99 1 0 33.53-999 ?-999 ?-999 ? CL CL C 141 mTHR.B 50 26.04 41.80 44.55 26.95 41.42 44.39 26.16 44.21 43.94 26.00 45.42 44.18 25.79 43.17 45.00 26.55 43.51 46.34 2 0 30.54-999 ?-999 ?-999 ? CL CL C 141 mSER^B 51 26.69 43.75 42.80 26.71 42.75 42.73 26.61 44.32 40.41 26.57 43.15 40.04 27.21 44.67 41.75 28.74 44.60 41.63 2 0 28.23-999 ?-999 ?-999 ? NA NA B 141 mPHE^B 52 26.14 45.34 39.70 26.28 46.23 40.12 26.02 46.16 37.43 26.05 47.36 37.72 25.49 45.13 38.40 23.94 45.21 38.55 3 0 26.95-999 ?-999 ?-999 ? CL CL C 141 mILE^B 53 26.47 45.67 36.28 26.43 44.67 36.23 26.23 46.02 33.95 26.40 44.87 33.53 26.98 46.51 35.20 28.53 46.39 35.02 3 0 25.48-999 ?-999 ?-999 ? NA NA B 141 mGLY.B 54 25.42 46.90 33.38 25.48 47.83 33.75 23.60 45.35 32.69 23.13 44.61 31.83 24.50 46.50 32.29-999.99-999.99-999.99 1 0 25.25-999 ?-999 ?-999 ? CL CL C 141 mGLY.B 55 23.34 45.24 33.99 23.76 45.95 34.55 23.29 42.90 34.85 22.74 41.99 35.44 22.52 44.18 34.55-999.99-999.99-999.99 1 0 27.32-999 ?-999 ?-999 ? CL CL C 141 mGLU.B 56 24.55 42.83 34.42 24.86 43.68 33.99 25.99 41.65 36.00 26.55 42.68 36.41 25.41 41.62 34.59 26.53 41.61 33.52 2 0 30.11-999 ?-999 ?-999 ? CL CL C 141 mGLN.B 57 25.92 40.54 36.73 25.30 39.84 36.39 28.23 40.30 37.56 28.74 39.17 37.37 26.75 40.45 37.96 26.26 39.31 38.88 2 0 31.48-999 ?-999 ?-999 ? NA NA B 141 mHIS.B 58 28.91 41.43 37.43 28.43 42.25 37.74 31.30 40.94 37.90 31.45 41.55 38.97 30.26 41.44 36.88 30.62 42.87 36.41 3 0 29.44-999 ?-999 ?-999 ? NA NA B 141 mPRO.B 59 32.04 39.85 37.55 31.87 39.48 36.64 34.45 39.87 38.37 35.35 39.41 39.06 33.02 39.27 38.47 33.07 37.81 38.03 3 0 31.29-999 ?-999 ?-999 ? NA NA B 141 mASN.B 60 34.67 40.88 37.52 33.86 41.25 37.07 36.10 42.84 36.97 36.62 43.21 35.91 36.04 41.35 37.31 36.75 40.48 36.25 2 0 28.85-999 ?-999 ?-999 ? NA NA B 141 mPHE^B 61 35.60 43.68 37.87 35.33 43.24 38.73 36.12 45.92 38.72 36.27 45.42 39.86 35.46 45.12 37.59 33.97 45.54 37.48 3 0 25.18-999 ?-999 ?-999 ? NA NA B 141 mVAL^B 62 36.45 47.16 38.40 36.41 47.32 37.42 36.09 49.48 39.01 36.19 49.95 37.87 36.83 48.20 39.38 38.38 48.45 39.42 3 0 22.49-999 ?-999 ?-999 ? NA NA B 141 mALA^B 63 35.33 50.03 39.97 35.33 49.52 40.83 35.16 52.32 40.71 35.17 52.15 41.94 34.58 51.27 39.78 33.08 51.05 40.12 2 0 19.79-999 ?-999 ?-999 ? NA NA B 141 mLEU^B 64 35.68 53.40 40.13 35.57 53.44 39.14 35.53 55.70 40.99 34.97 56.14 39.97 36.34 54.41 40.94 37.74 54.69 40.40 3 0 17.16-999 ?-999 ?-999 ? NA NA B 141 mTHR^B 65 35.48 56.30 42.17 35.86 55.74 42.91 36.02 58.52 42.95 36.59 58.19 44.01 34.92 57.64 42.38 33.71 57.64 43.36 2 0 15.20-999 ?-999 ?-999 ? NA NA B 141 mILE^B 66 36.33 59.61 42.24 35.75 59.74 41.44 36.83 61.86 43.11 36.22 62.61 42.34 37.42 60.53 42.63 38.42 60.76 41.46 3 0 13.00-999 ?-999 ?-999 ? NA NA B 141 mTYR^B 67 36.99 62.15 44.39 37.52 61.49 44.92 37.52 64.46 44.94 38.59 64.24 45.54 36.41 63.39 44.94 35.91 63.14 46.35 3 0 13.03-999 ?-999 ?-999 ? NA NA B 141 mHIS^B 68 37.26 65.57 44.26 36.35 65.58 43.85 37.49 67.97 44.57 36.26 68.01 44.72 38.19 66.67 44.11 38.60 66.82 42.64 3 0 11.01-999 ?-999 ?-999 ? NA NA B 141 mLEU^B 69 38.30 69.01 44.74 39.27 68.76 44.69 37.29 71.00 43.71 37.84 70.80 42.62 37.85 70.38 44.99 39.05 71.23 45.38 3 0 11.36-999 ?-999 ?-999 ? NA NA B 141 mALA.B 70 36.24 71.80 43.85 35.90 71.88 44.79 36.67 73.48 42.11 37.47 74.06 42.83 35.66 72.49 42.70 34.37 73.21 43.10 2 0 9.44-999 ?-999 ?-999 ? NA NA B 141 mARG.B 71 36.62 73.66 40.80 35.89 73.17 40.34 37.11 75.92 39.84 35.93 76.11 39.62 37.61 74.53 40.13 38.05 73.85 38.84 2 0 -7.94-999 ?-999 ?-999 ? NA NA B 141s mTHR.B 72 38.02 76.90 39.82 38.93 76.63 40.14 37.29 78.25 37.86 36.46 79.09 37.44 37.69 78.25 39.34 38.85 79.25 39.55 2 0 10.07-999 ?-999 ?-999 ? NA NA B 141 mMETB 73 37.87 77.34 37.08 38.42 76.67 37.59 38.09 75.96 35.02 38.66 75.09 35.69 37.72 77.32 35.63 38.57 78.43 34.97 2 0 7.66-999 ?-999 ?-999 ? NA NA B 141 mTHR.B 74 37.72 75.78 33.76 37.21 76.54 33.37 39.26 74.79 32.15 39.30 75.80 31.42 38.05 74.55 33.03 36.86 74.08 32.19 2 0 4.79-999 ?-999 ?-999 ? NA NA B 141 mSER~B 75 40.24 73.87 32.22 40.09 73.17 32.92 41.64 72.56 30.71 41.98 71.60 31.39 41.42 73.92 31.35 42.67 74.28 32.13 2 0 6.48-999 ?-999 ?-999 ? NA NA B 141 mASP~B 76 41.49 72.49 29.39 41.24 73.36 28.95 43.13 70.76 28.74 43.36 69.57 28.93 41.69 71.25 28.66 41.19 71.40 27.21 2 0 7.10-999 ?-999 ?-999 ? NA NA B 141 mGLU~B 77 44.09 71.67 28.66 43.75 72.60 28.49 45.83 70.64 30.15 46.40 69.54 30.18 45.50 71.33 28.80 46.36 72.58 28.55 2 0 10.04-999 ?-999 ?-999 ? NA NA B 141 mGLN~B 78 45.42 71.27 31.25 44.99 72.15 31.07 44.80 69.43 32.85 45.30 68.51 33.51 45.61 70.71 32.58 45.26 71.76 33.63 2 0 8.86-999 ?-999 ?-999 ? NA NA B 141 mARG~B 79 43.56 69.38 32.37 43.25 70.21 31.90 43.38 66.99 31.84 43.44 65.88 32.41 42.74 68.19 32.53 41.35 68.42 31.99 2 0 6.26-999 ?-999 ?-999 ? NA NA B 141 mGLN~B 80 43.85 67.21 30.61 43.72 68.14 30.28 45.74 65.64 30.54 46.04 64.46 30.50 44.50 66.14 29.83 44.81 66.58 28.40 2 0 9.38-999 ?-999 ?-999 ? NA NA B 141 mGLY~B 81 46.46 66.55 31.20 46.14 67.49 31.08 47.24 65.34 33.26 47.95 64.39 33.61 47.60 66.18 32.04-999.99-999.99-999.99 1 0 11.52-999 ?-999 ?-999 ? NA NA B 141 mPHE~B 82 46.11 65.68 33.90 45.67 66.51 33.56 45.19 63.47 34.50 45.57 62.45 35.08 45.60 64.87 35.01 44.41 65.55 35.71 3 0 10.21-999 ?-999 ?-999 ? NA NA B 141 mLEU~B 83 44.41 63.41 33.43 44.18 64.30 33.04 45.10 61.23 32.45 45.15 60.04 32.73 43.95 62.10 32.92 42.91 62.26 31.82 3 0 10.62-999 ?-999 ?-999 ? NA NA B 141 mLYS~B 84 46.05 61.82 31.74 45.86 62.78 31.54 47.98 60.44 32.48 48.34 59.25 32.42 47.24 61.09 31.30 48.19 62.01 30.55 2 0 13.87-999 ?-999 ?-999 ? NA NA B 141 mARG~B 85 48.21 61.22 33.53 47.85 62.15 33.44 48.19 59.62 35.43 48.83 58.65 35.83 48.93 60.73 34.72 49.26 61.84 35.71 2 0 15.24-999 ?-999 ?-999 ? NA NA B 141 mILE~B 86 46.86 59.71 35.59 46.42 60.55 35.25 46.01 57.38 35.32 46.13 56.25 35.80 46.16 58.59 36.24 44.82 58.99 36.92 3 0 14.92-999 ?-999 ?-999 ? NA NA B 141 mASP~B 87 45.83 57.60 34.01 45.77 58.56 33.73 47.06 55.69 33.06 47.09 54.46 32.89 45.73 56.46 33.09 45.41 56.91 31.65 2 0 16.17-999 ?-999 ?-999 ? NA NA B 141 mALA~B 88 48.16 56.42 33.24 47.99 57.39 33.36 49.70 54.74 34.31 50.57 53.89 34.17 49.50 55.80 33.23 50.59 56.85 33.30 2 0 18.99-999 ?-999 ?-999 ? NA NA B 141 mPHE~B 89 48.94 54.80 35.41 48.37 55.62 35.49 47.76 52.79 36.41 47.87 51.59 36.70 48.99 53.71 36.39 49.37 54.17 37.82 3 0 20.46-999 ?-999 ?-999 ? NA NA B 141 mLEU~B 90 46.59 53.33 36.10 46.61 54.30 35.85 45.38 51.48 35.00 45.11 50.30 35.21 45.39 52.49 36.14 44.13 53.36 36.04 3 0 19.60-999 ?-999 ?-999 ? NA NA B 141 mTHR~B 91 45.69 51.95 33.80 45.95 52.92 33.80 46.59 49.90 32.71 46.15 48.76 32.55 45.63 51.09 32.60 45.77 51.88 31.26 2 0 20.84-999 ?-999 ?-999 ? NA NA B 141 mPRO~B 92 47.90 50.15 33.03 48.17 51.10 33.17 48.46 48.02 34.25 48.86 46.85 34.17 48.80 48.99 33.15 50.20 49.61 33.45 3 0 24.15-999 ?-999 ?-999 ? NA NA B 141 mMETB 93 47.74 48.46 35.29 47.52 49.43 35.31 46.17 46.62 35.87 46.18 45.40 36.07 47.36 47.48 36.30 47.07 48.12 37.66 2 0 24.95-999 ?-999 ?-999 ? NA NA B 141 mPHE~B 94 45.18 47.26 35.26 45.40 48.20 35.01 43.83 45.87 33.68 43.27 44.78 33.60 43.88 46.63 35.00 42.78 47.68 35.00 3 0 24.40-999 ?-999 ?-999 ? NA NA B 141 mGLU~B 95 44.42 46.45 32.65 44.90 47.29 32.86 44.85 44.38 31.25 44.12 43.51 30.76 44.32 45.85 31.31 44.99 46.76 30.28 2 0 25.35-999 ?-999 ?-999 ? NA NA B 141 mPRO~B 96 46.07 44.10 31.76 46.60 44.87 32.13 45.71 41.69 32.60 45.85 40.49 32.45 46.52 42.68 31.72 47.99 42.73 32.19 3 0 29.01-999 ?-999 ?-999 ? NA NA B 141 mLYS~B 97 44.86 42.21 33.49 44.87 43.21 33.54 42.64 41.17 33.66 41.77 40.54 34.24 44.01 41.36 34.32 43.82 41.96 35.74 2 0 29.48-999 ?-999 ?-999 ? NA NA B 141 mGLY~B 98 42.43 41.77 32.47 43.24 42.22 32.09 40.01 42.45 32.63 38.80 42.21 32.42 41.10 41.73 31.83-999.99-999.99-999.99 1 0 28.61-999 ?-999 ?-999 ? NA NA B 141 mILE.B 99 40.41 43.35 33.53 41.40 43.43 33.61 38.71 45.18 33.47 39.33 45.79 32.55 39.44 44.15 34.33 40.16 44.84 35.50 3 0 25.94-999 ?-999 ?-999 ? NA NA B 141 mASP^B 100 37.40 45.34 33.71 36.97 44.63 34.26 36.63 47.53 34.27 36.22 47.23 35.40 36.67 46.50 33.17 35.23 46.15 32.71 2 0 23.47-999 ?-999 ?-999 ? NA NA B 141 mTRP^B 101 37.04 48.76 33.96 37.29 48.89 33.00 36.51 51.09 34.51 36.52 51.37 33.31 37.11 49.79 35.00 38.55 49.99 35.50 3 0 20.21-999 ?-999 ?-999 ? NA NA B 141 mGLU^B 102 35.97 51.87 35.45 35.98 51.49 36.38 35.74 54.14 36.26 35.64 53.77 37.45 35.40 53.18 35.13 33.88 53.09 35.01 2 0 16.90-999 ?-999 ?-999 ? NA NA B 141 mTYR^B 103 36.14 55.35 35.89 36.32 55.45 34.91 35.56 57.67 36.43 35.27 57.87 35.24 36.30 56.42 36.87 37.77 56.71 37.19 3 0 13.92-999 ?-999 ?-999 ? NA NA B 141 mPHE^B 104 35.21 58.48 37.43 35.26 58.07 38.34 35.23 60.67 38.41 35.56 60.11 39.49 34.80 59.84 37.19 33.29 59.92 36.93 3 0 10.90-999 ?-999 ?-999 ? NA NA B 141 mVAL^B 105 35.25 61.99 38.22 34.99 62.28 37.30 34.37 63.74 39.63 33.61 64.18 38.76 35.61 62.93 39.26 36.69 63.90 38.78 3 0 9.05-999 ?-999 ?-999 ? NA NA B 141 mTHR^B 106 34.15 63.91 40.93 34.81 63.45 41.54 33.69 65.77 42.31 34.74 65.53 42.91 33.06 64.70 41.42 32.01 63.80 42.17 2 0 10.09-999 ?-999 ?-999 ? NA NA B 141 mGLU^B 107 33.10 66.96 42.34 32.19 67.00 41.93 33.01 68.71 44.15 31.78 68.54 44.25 33.78 68.11 42.96 34.16 69.15 41.90 2 0 9.94-999 ?-999 ?-999 ? NA NA B 141 mALA^B 108 33.74 69.34 45.06 34.69 69.44 44.79 33.83 71.20 46.64 35.02 71.40 46.31 33.19 69.84 46.33 33.49 68.86 47.45 2 0 13.17-999 ?-999 ?-999 ? NA NA B 141 mPRO~B 109 33.08 72.13 47.26 32.14 71.86 47.47 34.76 73.42 48.60 34.61 72.81 49.68 33.64 73.45 47.58 32.44 74.25 48.12 3 0 14.68-999 ?-999 ?-999 ? NA NA B 141 mARG~B 110 35.86 74.11 48.29 35.79 74.62 47.43 36.73 74.60 50.54 37.35 74.14 51.51 37.04 74.11 49.15 38.15 74.96 48.53 2 0 16.01-999 ?-999 ?-999 ? NA NA B 141 mASP~B 111 35.80 75.55 50.65 35.29 75.77 49.82 34.89 75.31 53.01 34.87 75.67 54.21 35.60 76.19 51.96 34.96 77.58 51.83 2 0 19.35-999 ?-999 ?-999 ? NA NA B 141 mLEU~B 112 34.35 74.16 52.60 34.45 73.97 51.62 34.50 72.01 53.83 33.94 70.98 54.28 33.68 73.27 53.55 32.26 72.91 53.08 3 0 19.68-999 ?-999 ?-999 ? O2 SO4 B 142 mTRP~B 113 35.80 72.10 53.59 36.08 73.02 53.29 37.69 71.25 54.92 38.31 72.33 55.00 36.74 70.97 53.75 37.50 70.78 52.44 3 0 17.20-999 ?-999 ?-999 ? O2 SO4 B 142 mLYS^B 114 37.80 70.30 55.85 37.17 69.53 55.73 39.50 69.12 57.24 38.91 68.02 57.08 38.79 70.44 56.94 38.15 70.97 58.22 2 0 13.67-999 ?-999 ?-999 ? O2 SO4 B 142 mILE^B 115 40.73 69.21 57.73 41.10 70.15 57.78 41.87 68.26 59.61 42.41 69.33 59.96 41.46 68.03 58.15 42.72 67.75 57.27 3 0 11.55-999 ?-999 ?-999 ? O2 SO4 B 142 mASN.B 116 41.55 67.30 60.48 41.17 66.47 60.07 41.21 68.84 62.39 41.80 69.51 63.27 41.75 67.48 61.92 43.22 67.30 62.30 2 0 9.80-999 ?-999 ?-999 ? O2 SO4 B 142 mGLY.B 117 40.07 69.23 61.83 39.75 68.64 61.09 39.99 71.75 61.85 39.63 72.82 62.37 39.38 70.43 62.32-999.99-999.99-999.99 1 0 10.78-999 ?-999 ?-999 ? O2 SO4 B 142 mLEU.B 118 40.90 71.68 60.87 41.08 70.75 60.55 41.30 72.98 58.84 41.49 72.02 58.12 41.56 72.87 60.33 43.08 72.75 60.53 3 0 9.35-999 ?-999 ?-999 ? O2 SO4 B 142 mALA.B 119 40.95 74.18 58.35 40.71 74.87 59.03 42.35 74.32 56.33 43.24 75.01 56.84 40.93 74.36 56.88 40.25 75.67 56.51 2 0 12.09-999 ?-999 ?-999 ? O2 SO4 B 142 mPRO.B 120 42.61 73.46 55.30 41.86 72.90 54.95 44.42 74.72 54.10 43.58 75.50 53.62 43.98 73.42 54.78 43.94 72.27 53.77 3 0 11.76-999 ?-999 ?-999 ? O2 SO4 B 142 mPRO.B 121 45.74 74.94 54.02 46.32 74.20 54.38 45.96 76.28 51.96 45.65 75.27 51.30 46.28 76.16 53.45 47.79 75.98 53.60 3 0 12.64-999 ?-999 ?-999 ? O2 SO4 B 142 mALA.B 122 46.04 77.51 51.45 46.23 78.22 52.12 46.87 77.00 49.19 48.02 76.88 49.56 45.87 77.78 50.02 46.01 79.29 49.75 2 0 16.40-999 ?-999 ?-999 ? O2 SO4 B 142 mALA.B 123 46.42 76.46 48.06 45.42 76.53 47.97 48.46 76.74 46.75 48.29 77.93 46.43 47.28 75.83 47.07 46.48 75.51 45.79 2 0 17.96-999 ?-999 ?-999 ? NA NA B 141 mGLY.B 124 49.68 76.19 46.90 49.66 75.26 47.27 51.45 77.92 47.55 52.47 78.57 47.30 50.91 76.92 46.54-999.99-999.99-999.99 1 0 19.09-999 ?-999 ?-999 ? O2 SO4 B 142 mSER~B 125 50.78 78.05 48.70 50.00 77.44 48.80 52.38 78.52 50.54 52.75 77.33 50.50 51.19 79.01 49.71 50.03 79.31 50.64 2 0 16.77-999 ?-999 ?-999 ? O2 SO4 B 142 mGLU~B 126 52.97 79.45 51.31 52.64 80.38 51.15 53.41 78.20 53.37 54.04 77.24 53.81 54.01 79.10 52.28 54.62 80.35 52.94 2 0 15.02-999 ?-999 ?-999 ? O1 SO4 B 142 mGLU~B 127 52.19 78.50 53.82 51.80 79.34 53.43 51.40 76.20 54.31 51.59 75.27 55.08 51.52 77.64 54.81 50.15 78.18 55.21 2 0 11.66-999 ?-999 ?-999 ? O2 SO4 B 142 mGLU~B 128 51.10 76.03 53.03 50.93 76.86 52.50 52.39 73.98 52.56 52.47 72.79 52.88 51.03 74.68 52.48 50.48 74.68 51.05 2 0 12.86-999 ?-999 ?-999 ? O2 SO4 B 142 mLYS~B 129 53.46 74.73 52.29 53.25 75.67 52.02 55.10 73.62 53.80 55.79 72.62 53.95 54.81 74.15 52.40 55.88 75.16 51.97 2 0 13.28-999 ?-999 ?-999 ? O1 SO4 B 142 mVAL~B 130 54.53 74.27 54.82 54.02 75.09 54.56 53.98 72.44 56.37 54.53 71.50 56.99 54.68 73.80 56.20 54.11 74.81 57.24 3 0 9.58-999 ?-999 ?-999 ? O1 SO4 B 142 mTRP~B 131 52.75 72.36 55.87 52.39 73.20 55.47 52.70 69.99 55.11 52.65 68.83 55.49 52.01 71.10 55.92 50.56 71.31 55.45 3 0 9.18-999 ?-999 ?-999 ? O1 SO4 B 142 mVAL~B 132 53.37 70.34 54.01 53.28 71.31 53.77 55.28 68.79 54.11 55.42 67.56 54.22 54.15 69.36 53.24 54.70 69.98 51.93 3 0 12.26-999 ?-999 ?-999 ? O1 SO4 B 142 mARG~B 133 56.06 69.69 54.74 55.73 70.63 54.63 56.97 68.50 56.72 57.73 67.59 57.06 57.27 69.35 55.51 57.94 70.61 56.09 2 0 11.21-999 ?-999 ?-999 ? O1 SO4 B 142 mGLU~B 134 55.89 68.88 57.41 55.43 69.68 57.02 54.57 66.99 58.33 54.39 66.15 59.21 55.44 68.20 58.62 54.67 69.16 59.52 2 0 8.11-999 ?-999 ?-999 ? O1 SO4 B 142 mASN~B 135 54.05 66.92 57.10 54.36 67.66 56.50 51.98 65.65 57.64 51.65 64.52 57.97 53.13 65.88 56.65 53.86 64.55 56.33 2 0 10.24-999 ?-999 ?-999 ? O1 SO4 B 142 mARG.B 136 51.38 66.73 58.13 51.79 67.58 57.78 49.64 68.10 59.14 50.29 69.06 58.72 50.25 66.69 59.07 50.69 66.23 60.47 2 0 -7.90-999 ?-999 ?-999 ? O1 SO4 B 142s mPRO.B 137 48.38 68.21 59.63 47.89 67.37 59.85 48.46 70.30 60.97 48.58 69.78 62.09 47.81 69.55 59.81 46.31 69.29 60.10 3 0 6.24-999 ?-999 ?-999 ? O2 SO4 B 142 mVAL.B 138 48.95 71.50 60.67 48.76 71.79 59.72 48.86 73.56 61.85 48.44 74.21 60.89 49.68 72.31 61.63 51.08 72.67 61.10 3 0 -3.43-999 ?-999 ?-999 ? O2 SO4 B 142s mARG.B 139 48.59 73.87 63.12 48.94 73.23 63.80 48.75 76.29 63.25 49.96 76.21 63.48 47.83 75.07 63.43 47.19 74.98 64.84 2 0 -3.60-999 ?-999 ?-999 ? O2 SO4 B 142s mPHE.B 140 48.20 77.41 62.78 47.25 77.31 62.49 48.47 79.71 63.73 47.35 79.60 64.25 48.98 78.67 62.72 49.02 79.24 61.28 3 0 6.71-999 ?-999 ?-999 ? O2 SO4 B 142 mPHE.C -2 19.12 61.26 27.13 18.49 61.28 26.35 21.44 60.85 27.83 21.61 60.01 26.95 20.06 61.24 28.30 19.58 60.24 29.36 3 0 12.00-999 ?-999 ?-999 ? CL CL C 141 mGLN.C -1 22.45 61.44 28.43 22.22 62.14 29.11 24.66 60.96 29.33 24.27 61.41 30.41 23.79 61.06 28.09 24.38 62.04 27.08 2 0 12.39-999 ?-999 ?-999 ? CL CL C 141 mGLY.C 0 25.83 60.36 29.17 25.99 59.98 28.26 26.49 59.13 31.22 25.55 58.34 31.04 26.77 60.29 30.28-999.99-999.99-999.99 1 0 13.03-999 ?-999 ?-999 ? CL CL C 141 mMETC 1 27.35 59.03 32.22 28.01 59.78 32.24 26.23 58.02 34.13 25.96 59.10 34.67 27.38 57.96 33.17 28.65 58.15 34.03 2 0 14.79-999 ?-999 ?-999 ? CL CL C 141 mPRO.C 2 25.53 56.87 34.39 25.56 56.14 33.70 25.44 55.74 36.57 25.67 54.59 36.17 24.81 56.78 35.64 23.43 56.32 35.19 3 0 15.11-999 ?-999 ?-999 ? CL CL C 141 mARG^C 3 25.70 56.15 37.80 25.47 57.10 37.98 25.37 55.36 40.01 25.17 56.45 40.57 26.28 55.26 38.79 27.72 55.72 39.09 2 0 17.47-999 ?-999 ?-999 ? CL CL C 141 mTRP^C 4 24.79 54.24 40.41 25.00 53.44 39.85 24.57 53.47 42.75 25.08 52.36 42.57 23.91 54.23 41.59 22.59 53.53 41.27 3 0 18.85-999 ?-999 ?-999 ? CL CL C 141 mLEU^C 5 24.57 54.08 43.92 24.24 55.03 43.87 23.76 53.21 46.01 22.99 54.14 46.21 25.00 53.41 45.15 26.03 54.28 45.91 3 0 21.32-999 ?-999 ?-999 ? CL CL C 141 mILE^C 6 23.52 51.98 46.47 24.22 51.29 46.28 22.68 51.07 48.57 23.08 49.89 48.62 22.30 51.70 47.21 21.36 50.80 46.39 3 0 23.58-999 ?-999 ?-999 ? CL CL C 141 mGLN^C 7 22.60 51.86 49.63 22.35 52.80 49.40 21.54 50.94 51.61 20.54 51.56 51.32 22.88 51.37 50.99 23.48 52.50 51.82 2 0 26.11-999 ?-999 ?-999 ? CL CL C 141 mHIS^C 8 21.52 49.87 52.41 22.42 49.51 52.63 20.49 48.50 54.15 21.60 48.01 54.38 20.23 49.32 52.90 19.51 48.46 51.82 3 0 28.90-999 ?-999 ?-999 ? CL CL C 141 mSER.C 9 19.44 48.33 54.96 18.61 48.83 54.68 19.55 45.98 55.81 19.24 45.59 54.69 19.51 47.49 56.15 18.32 47.81 57.06 2 0 32.45-999 ?-999 ?-999 ? CL CL C 141 mPRO.C 10 19.95 45.13 56.79 20.26 45.56 57.64 18.47 43.23 56.47 17.57 43.92 56.94 19.92 43.69 56.61 20.51 43.13 57.91 3 0 35.62-999 ?-999 ?-999 ? CL CL C 141 mASN.C 11 18.27 42.09 55.82 19.10 41.69 55.43 15.91 42.48 55.15 14.80 42.57 55.66 16.94 41.50 55.69 16.52 40.89 57.03 2 0 37.06-999 ?-999 ?-999 ? CL CL C 141 mTHR.C 12 16.29 43.20 54.10 17.17 42.92 53.70 15.27 44.11 52.08 14.16 44.29 51.60 15.48 44.29 53.58 16.08 45.66 53.95 2 0 33.82-999 ?-999 ?-999 ? CL CL C 141 mLEU.C 13 16.33 43.74 51.37 17.19 43.74 51.88 16.85 42.01 49.79 18.00 41.80 50.24 16.22 43.38 49.96 16.95 44.39 49.11 3 0 32.56-999 ?-999 ?-999 ? CL CL C 141 mTHR~C 14 16.14 41.09 49.17 15.19 41.35 48.96 17.74 39.92 47.67 17.73 40.91 46.94 16.73 39.79 48.83 15.65 38.76 48.43 2 0 35.15-999 ?-999 ?-999 ? CL CL C 141 mPRO~C 15 18.61 38.91 47.48 18.64 38.19 48.17 18.66 39.10 44.98 19.09 39.81 44.07 19.46 38.98 46.27 20.27 37.68 46.33 3 0 34.66-999 ?-999 ?-999 ? CL CL C 141 mGLU~C 16 17.49 38.45 44.91 17.26 37.92 45.73 16.04 39.93 43.51 15.95 40.42 42.40 16.65 38.52 43.71 15.57 37.41 43.78 2 0 34.60-999 ?-999 ?-999 ? CL CL C 141 mGLU~C 17 15.66 40.58 44.61 15.75 40.06 45.45 16.23 42.93 44.11 15.97 43.87 43.36 15.14 41.96 44.54 14.56 42.40 45.90 2 0 31.86-999 ?-999 ?-999 ? CL CL C 141 mLYS~C 18 17.46 42.72 44.59 17.56 41.94 45.20 18.80 43.51 42.70 18.91 44.52 42.00 18.56 43.61 44.21 19.84 43.25 44.97 2 0 29.70-999 ?-999 ?-999 ? CL CL C 141 mSER~C 19 18.89 42.27 42.21 18.82 41.54 42.89 17.93 42.65 39.97 18.15 43.36 38.97 19.07 42.04 40.77 19.17 40.54 40.53 2 0 30.22-999 ?-999 ?-999 ? CL CL C 141 mHIS~C 20 16.70 42.41 40.42 16.67 41.81 41.22 15.56 44.52 39.74 15.31 45.15 38.71 15.53 43.00 39.76 14.24 42.48 40.41 3 0 29.59-999 ?-999 ?-999 ? CL CL C 141 mLEU~C 21 15.88 45.13 40.88 16.03 44.52 41.67 17.11 47.11 39.98 16.87 48.03 39.18 15.99 46.57 40.94 16.24 46.99 42.40 3 0 26.34-999 ?-999 ?-999 ? CL CL C 141 mALA~C 22 18.31 46.53 40.03 18.38 45.79 40.70 19.04 46.87 37.69 19.42 47.73 36.86 19.41 46.97 39.16 20.69 46.13 39.44 2 0 25.05-999 ?-999 ?-999 ? CL CL C 141 mGLN~C 23 18.31 45.82 37.34 18.09 45.21 38.11 16.73 46.55 35.53 16.67 46.97 34.37 17.87 45.60 35.96 17.58 44.10 35.75 2 0 26.18-999 ?-999 ?-999 ? CL CL C 141 mGLN~C 24 15.88 46.97 36.46 15.98 46.53 37.35 15.58 49.35 35.96 15.23 50.12 35.05 14.90 48.00 36.13 13.84 48.09 37.23 2 0 24.45-999 ?-999 ?-999 ? CL CL C 141 mILE~C 25 16.58 49.63 36.79 16.71 48.95 37.51 18.06 50.82 35.25 18.01 51.80 34.49 17.39 50.85 36.63 18.46 50.97 37.77 3 0 21.15-999 ?-999 ?-999 ? CL CL C 141 mTHR~C 26 18.68 49.70 34.94 18.62 48.98 35.63 18.42 49.76 32.47 18.74 50.51 31.53 19.38 49.56 33.66 20.10 48.21 33.57 2 0 22.03-999 ?-999 ?-999 ? CL CL C 141 mGLN~C 27 17.23 49.13 32.56 17.11 48.59 33.39 15.85 50.71 31.23 15.69 51.13 30.08 16.21 49.24 31.49 14.97 48.43 31.89 2 0 23.04-999 ?-999 ?-999 ? CL CL C 141 mALA~C 28 15.74 51.48 32.31 15.95 51.02 33.18 16.33 53.66 31.38 15.93 54.38 30.46 15.33 52.87 32.23 15.18 53.48 33.64 2 0 19.72-999 ?-999 ?-999 ? CL CL C 141 mTYR~C 29 17.61 53.50 31.67 17.79 52.90 32.45 18.77 53.60 29.47 18.97 54.36 28.54 18.64 54.17 30.87 19.98 54.11 31.58 3 0 17.89-999 ?-999 ?-999 ? CL CL C 141 mVAL~C 30 18.69 52.27 29.33 18.60 51.76 30.18 17.63 52.31 27.12 17.84 52.60 25.93 18.73 51.67 27.97 18.63 50.10 27.98 3 0 21.00-999 ?-999 ?-999 ? CL CL C 141 mGLY~C 31 16.47 52.54 27.73 16.42 52.21 28.67 15.68 54.67 26.66 15.05 55.20 25.72 15.37 53.24 27.07-999.99-999.99-999.99 1 0 20.58-999 ?-999 ?-999 ? CL CL C 141 mPHE~C 32 16.62 55.33 27.36 16.97 54.80 28.14 18.14 56.63 25.88 18.61 57.66 25.40 17.08 56.69 27.00 17.74 57.42 28.18 3 0 17.11-999 ?-999 ?-999 ? CL CL C 141 mGLY.C 33 18.57 55.42 25.52 18.18 54.67 26.05 20.95 54.97 24.87 21.84 54.93 24.05 19.52 55.27 24.44-999.99-999.99-999.99 1 0 19.12-999 ?-999 ?-999 ? CL CL C 141 mLEU.C 34 21.17 54.72 26.16 20.37 54.69 26.77 22.96 53.07 26.33 22.15 52.14 26.46 22.53 54.50 26.59 22.68 54.77 28.10 3 0 18.71-999 ?-999 ?-999 ? CL CL C 141 mPRO~C 35 24.26 52.86 26.03 24.80 53.66 25.77 24.58 50.96 27.50 24.87 51.68 28.47 24.79 51.50 26.08 26.29 51.70 25.82 3 0 21.88-999 ?-999 ?-999 ? CL CL C 141 mALA~C 36 24.09 49.73 27.62 24.03 49.23 26.76 24.85 49.08 29.87 24.68 49.28 31.06 23.68 49.17 28.92 23.04 47.79 28.75 2 0 23.07-999 ?-999 ?-999 ? CL CL C 141 mPHE~C 37 26.05 48.81 29.34 26.07 48.73 28.34 27.67 49.92 30.89 28.46 49.85 31.81 27.22 48.64 30.19 28.40 47.97 29.44 3 0 23.65-999 ?-999 ?-999 ? NA NA B 141 mTYR~C 38 27.19 51.10 30.45 26.71 51.07 29.57 26.73 52.28 32.61 27.18 52.96 33.51 27.38 52.32 31.23 26.80 53.56 30.53 3 0 20.16-999 ?-999 ?-999 ? NA NA B 141 mVAL.C 39 25.65 51.52 32.76 25.47 50.92 31.98 25.46 50.74 35.07 25.52 49.54 34.93 24.83 51.61 33.98 23.36 51.15 33.71 3 0 20.15-999 ?-999 ?-999 ? CL CL C 141 mGLN^C 40 25.91 51.35 36.17 25.85 52.35 36.16 25.61 50.80 38.52 25.31 51.96 38.87 26.46 50.57 37.28 27.90 50.97 37.57 2 0 21.68-999 ?-999 ?-999 ? CL CL C 141 mVAL^C 41 25.19 49.71 39.14 25.48 48.86 38.69 25.11 48.85 41.41 25.34 47.65 41.16 24.39 49.73 40.37 22.94 49.19 40.14 3 0 22.74-999 ?-999 ?-999 ? CL CL C 141 mHIS^C 42 25.48 49.44 42.54 25.23 50.41 42.61 25.45 48.84 44.89 25.06 49.96 45.28 26.20 48.69 43.58 27.64 49.19 43.72 3 0 25.02-999 ?-999 ?-999 ? CL CL C 141 mPHE^C 43 25.24 47.71 45.56 25.61 46.90 45.11 25.49 47.51 47.98 26.44 46.73 47.88 24.52 47.69 46.83 23.57 46.49 46.87 3 0 27.02-999 ?-999 ?-999 ? CL CL C 141 mILE^C 44 25.23 48.18 49.10 24.47 48.83 49.05 25.08 47.72 51.46 24.36 48.65 51.87 26.03 47.94 50.29 26.96 49.12 50.64 3 0 28.77-999 ?-999 ?-999 ? CL CL C 141 mGLU^C 45 25.13 46.51 52.02 25.73 45.85 51.57 25.06 46.83 54.40 26.27 46.60 54.61 24.35 46.23 53.19 24.09 44.72 53.37 2 0 31.61-999 ?-999 ?-999 ? CL CL C 141 mGLN.C 46 24.32 47.61 55.17 23.39 47.73 54.80 24.40 47.36 57.61 23.20 47.24 57.96 24.78 48.23 56.42 24.14 49.62 56.57 2 0 32.19-999 ?-999 ?-999 ? CL CL C 141 mPRO.C 47 25.39 46.72 58.24 26.32 46.85 57.89 24.31 46.69 60.46 24.52 47.92 60.62 25.04 45.90 59.39 26.40 45.49 59.95 3 0 35.95-999 ?-999 ?-999 ? CL CL C 141 mALA.C 48 23.51 46.00 61.26 23.43 45.03 61.05 23.90 47.33 63.26 24.97 46.75 63.48 22.83 46.68 62.36 21.97 45.69 63.15 2 0 37.04-999 ?-999 ?-999 ? O3 SO4 B 142 mGLY.C 49 23.67 48.55 63.72 22.78 48.95 63.51 25.47 50.28 63.63 26.19 51.16 64.21 24.72 49.22 64.47-999.99-999.99-999.99 1 0 33.76-999 ?-999 ?-999 ? O3 SO4 B 142 mTHR.C 50 25.27 50.24 62.33 24.55 49.61 62.03 25.28 52.19 60.76 25.88 53.06 60.11 26.08 51.09 61.44 26.88 50.28 60.39 2 0 31.90-999 ?-999 ?-999 ? O3 SO4 B 142 mSER^C 51 23.95 52.15 60.91 23.62 51.44 61.53 22.14 53.77 61.13 21.48 53.07 61.94 23.09 53.12 60.17 22.22 52.43 59.11 2 0 31.69-999 ?-999 ?-999 ? CL CL C 141 mPHE^C 52 22.03 55.09 61.02 22.58 55.50 60.29 20.32 56.79 61.09 20.86 57.51 60.24 21.16 55.84 61.91 22.02 56.59 62.95 3 0 31.66-999 ?-999 ?-999 ? CL CL C 141 mILE^C 53 19.01 56.78 61.34 18.72 56.07 61.98 17.38 58.44 61.84 16.75 57.78 62.68 18.10 57.74 60.71 17.10 57.05 59.76 3 0 29.89-999 ?-999 ?-999 ? CL CL C 141 mGLY.C 54 17.51 59.76 61.91 17.99 60.17 61.14 17.62 60.08 64.34 16.98 60.14 65.40 16.97 60.51 63.04-999.99-999.99-999.99 1 0 31.02-999 ?-999 ?-999 ? CL CL C 141 mGLY.C 55 18.87 59.65 64.27 19.23 59.59 63.34 19.33 57.89 66.00 19.91 57.50 67.02 19.62 59.29 65.47-999.99-999.99-999.99 1 0 32.75-999 ?-999 ?-999 ? O2 SO4 B 142 mGLU^C 56 18.46 57.14 65.31 18.07 57.58 64.51 18.38 54.76 64.65 18.27 55.08 63.48 18.14 55.78 65.75 16.70 55.70 66.25 2 0 35.23-999 ?-999 ?-999 ? CL CL C 141 mGLN^C 57 18.71 53.53 65.06 18.83 53.40 66.04 17.53 52.27 63.39 16.50 52.37 64.05 18.88 52.47 64.08 19.34 51.18 64.75 2 0 35.35-999 ?-999 ?-999 ? CL CL C 141 mHIS.C 58 17.58 52.08 62.08 18.50 52.14 61.71 16.55 50.43 60.63 17.52 50.21 59.90 16.38 51.80 61.28 16.19 52.88 60.19 3 0 33.71-999 ?-999 ?-999 ? CL CL C 141 mPRO.C 59 15.61 49.48 60.88 14.84 49.77 61.44 15.25 47.87 58.92 15.28 46.73 58.45 15.77 48.11 60.35 14.93 47.28 61.34 3 0 35.40-999 ?-999 ?-999 ? CL CL C 141 mASN.C 60 14.73 48.89 58.24 14.89 49.79 58.64 14.09 49.84 56.04 13.06 50.43 55.67 14.00 48.65 56.99 12.52 48.29 57.33 2 0 32.99-999 ?-999 ?-999 ? CL CL C 141 mPHE^C 61 15.32 50.19 55.65 16.05 49.56 55.93 16.36 51.13 53.63 17.14 50.17 53.59 15.52 51.42 54.87 16.23 52.52 55.70 3 0 29.28-999 ?-999 ?-999 ? CL CL C 141 mVAL^C 62 16.19 51.99 52.63 15.43 52.63 52.75 17.45 53.46 51.15 16.57 54.32 50.99 17.06 51.99 51.46 16.36 51.30 50.23 3 0 26.29-999 ?-999 ?-999 ? CL CL C 141 mALA^C 63 18.76 53.73 51.12 19.34 52.94 51.31 20.05 54.98 49.49 21.06 54.26 49.38 19.31 55.06 50.81 20.28 55.51 51.92 2 0 23.33-999 ?-999 ?-999 ? CL CL C 141 mLEU^C 64 19.56 55.71 48.49 18.79 56.29 48.76 20.83 56.96 46.85 20.33 58.04 47.19 20.11 55.65 47.13 18.95 55.45 46.12 3 0 20.37-999 ?-999 ?-999 ? CL CL C 141 mTHR^C 65 22.02 56.87 46.26 22.37 55.94 46.15 22.93 57.82 44.32 23.43 56.75 43.89 22.76 58.04 45.80 24.14 58.14 46.50 2 0 17.68-999 ?-999 ?-999 ? CL CL C 141 mILE^C 66 22.46 58.78 43.51 22.07 59.56 44.00 23.53 59.66 41.44 23.32 60.88 41.58 22.52 58.66 42.03 21.13 58.86 41.37 3 0 14.96-999 ?-999 ?-999 ? CL CL C 141 mTYR^C 67 24.62 59.17 40.84 24.69 58.17 40.84 25.32 60.12 38.75 25.31 59.06 38.08 25.60 60.05 40.24 27.02 59.53 40.47 3 0 13.47-999 ?-999 ?-999 ? CL CL C 141 mHIS^C 68 25.07 61.35 38.26 24.94 62.04 38.98 26.11 62.67 36.50 26.87 63.13 37.38 24.99 61.70 36.85 23.65 62.37 36.49 3 0 10.67-999 ?-999 ?-999 ? CL CL C 141 mLEU^C 69 26.24 62.94 35.20 25.69 62.33 34.62 26.35 65.35 34.56 25.12 65.39 34.47 27.10 64.01 34.69 27.76 63.58 33.38 3 0 9.34-999 ?-999 ?-999 ? CL CL C 141 mALA.C 70 27.09 66.45 34.61 28.08 66.25 34.65 25.81 68.09 33.31 26.24 67.63 32.24 26.54 67.80 34.62 27.67 68.83 34.81 2 0 6.25-999 ?-999 ?-999 ? CL CL C 141 mARG.C 71 24.72 68.86 33.40 24.48 69.09 34.35 23.37 68.18 31.37 23.19 68.34 30.18 23.94 69.32 32.23 24.77 70.30 31.39 2 0 3.91-999 ?-999 ?-999 ? CL CL C 141 mTHR.C 72 23.08 67.03 31.99 23.27 67.03 32.98 20.99 65.87 31.23 20.37 65.17 30.40 22.54 65.89 31.25 23.06 64.54 31.80 2 0 6.49-999 ?-999 ?-999 ? CL CL C 141 mMETC 73 20.38 66.61 32.15 21.01 67.07 32.78 18.63 68.21 32.54 18.32 68.56 33.66 18.91 66.74 32.22 18.33 65.80 33.30 2 0 5.82-999 ?-999 ?-999 ? CL CL C 141 mTHR.C 74 18.79 69.08 31.55 18.93 68.68 30.65 17.32 71.07 32.04 17.09 71.97 32.85 18.74 70.53 31.86 19.42 71.34 30.73 2 0 3.86-999 ?-999 ?-999 ? CL CL C 141 mSER~C 75 16.35 70.52 31.31 16.62 69.74 30.75 14.18 70.53 32.55 14.36 69.39 32.97 14.99 71.07 31.38 14.25 70.86 30.06 2 0 7.18-999 ?-999 ?-999 ? CL CL C 141 mASP~C 76 13.26 71.35 33.05 13.31 72.29 32.71 11.50 69.62 33.53 11.28 68.68 34.31 12.26 70.88 34.02 11.29 72.01 34.35 2 0 9.26-999 ?-999 ?-999 ? CL CL C 141 mGLU~C 77 11.14 69.59 32.25 11.39 70.42 31.74 11.26 67.12 31.70 10.73 66.09 32.10 10.45 68.43 31.67 9.94 68.72 30.25 2 0 11.78-999 ?-999 ?-999 ? CL CL C 141 mGLN~C 78 12.53 67.19 31.35 12.82 68.09 31.03 13.56 65.56 32.87 13.49 64.37 33.15 13.43 66.04 31.43 14.82 66.40 30.93 2 0 10.17-999 ?-999 ?-999 ? CL CL C 141 mARG~C 79 13.78 66.50 33.79 13.77 67.44 33.44 12.78 65.51 35.81 12.86 64.48 36.50 14.01 66.15 35.20 14.44 67.40 35.99 2 0 9.22-999 ?-999 ?-999 ? CL CL C 141 mGLN~C 80 11.64 66.13 35.56 11.73 66.98 35.05 10.06 64.19 35.43 9.60 63.29 36.13 10.36 65.58 36.02 9.24 66.58 35.74 2 0 12.71-999 ?-999 ?-999 ? CL CL C 141 mGLY~C 81 10.36 64.02 34.14 10.71 64.84 33.70 11.06 61.66 34.07 10.61 60.51 34.22 10.17 62.74 33.46-999.99-999.99-999.99 1 0 14.33-999 ?-999 ?-999 ? CL CL C 141 mPHE~C 82 12.30 62.03 34.39 12.52 62.98 34.15 12.71 60.63 36.38 12.77 59.42 36.69 13.25 61.11 35.04 14.64 61.78 35.24 3 0 13.26-999 ?-999 ?-999 ? CL CL C 141 mLEU~C 83 12.22 61.57 37.19 12.24 62.50 36.82 10.47 60.28 38.38 10.34 59.32 39.13 11.70 61.20 38.51 11.35 62.45 39.30 3 0 14.78-999 ?-999 ?-999 ? CL CL C 141 mLYS~C 84 9.57 60.60 37.45 9.76 61.47 36.99 8.87 58.30 36.81 8.33 57.30 37.32 8.41 59.73 37.15 7.61 60.31 35.97 2 0 17.80-999 ?-999 ?-999 ? CL CL C 141 mARG~C 85 9.87 58.22 35.95 10.25 59.11 35.71 10.98 56.10 36.51 10.76 54.88 36.55 10.35 56.94 35.41 11.38 57.21 34.29 2 0 18.35-999 ?-999 ?-999 ? CL CL C 141 mILE~C 86 11.80 56.71 37.38 11.97 57.68 37.22 11.35 55.62 39.59 11.34 54.51 40.12 12.36 55.91 38.47 13.73 56.46 39.02 3 0 18.51-999 ?-999 ?-999 ? CL CL C 141 mASP~C 87 10.48 56.57 39.93 10.62 57.45 39.47 8.54 55.08 40.48 8.06 54.32 41.33 9.41 56.28 40.91 8.49 57.49 41.12 2 0 20.49-999 ?-999 ?-999 ? CL CL C 141 mALA~C 88 8.34 54.94 39.17 8.78 55.65 38.63 8.04 52.47 38.98 7.25 51.53 39.03 7.53 53.86 38.60 7.46 54.00 37.06 2 0 22.87-999 ?-999 ?-999 ? CL CL C 141 mPHE~C 89 9.34 52.32 39.26 9.90 53.13 39.11 10.27 50.99 41.22 10.16 49.95 41.86 9.84 51.02 39.75 10.93 50.39 38.85 3 0 24.15-999 ?-999 ?-999 ? CL CL C 141 mLEU~C 90 10.73 52.12 41.76 10.80 52.89 41.12 9.90 52.07 44.12 9.92 51.30 45.09 11.10 52.17 43.19 11.82 53.46 43.50 3 0 23.63-999 ?-999 ?-999 ? CL CL C 141 mTHR~C 91 8.86 52.87 43.85 8.95 53.41 43.02 7.06 51.51 44.89 6.83 51.06 46.03 7.72 52.90 44.75 6.73 54.06 44.42 2 0 25.34-999 ?-999 ?-999 ? CL CL C 141 mPRO~C 92 6.76 50.83 43.76 7.02 51.25 42.89 6.93 48.44 44.51 6.39 47.48 45.02 6.08 49.53 43.90 5.69 49.14 42.45 3 0 28.46-999 ?-999 ?-999 ? CL CL C 141 mMETC 93 8.25 48.58 44.48 8.60 49.36 43.96 9.10 47.90 46.70 8.95 46.96 47.50 9.08 47.63 45.19 10.52 47.62 44.68 2 0 28.97-999 ?-999 ?-999 ? CL CL C 141 mPHE~C 94 9.30 49.15 47.07 9.29 49.81 46.32 8.24 49.66 49.31 8.20 49.29 50.48 9.51 49.50 48.50 10.33 50.78 48.63 3 0 28.74-999 ?-999 ?-999 ? CL CL C 141 mGLU~C 95 7.22 50.27 48.73 7.37 50.53 47.78 5.33 49.26 50.13 4.97 49.30 51.31 5.99 50.52 49.50 4.99 51.37 48.70 2 0 30.13-999 ?-999 ?-999 ? CL CL C 141 mPRO~C 96 5.15 48.16 49.36 5.46 48.25 48.42 5.34 46.31 51.05 4.81 45.51 51.82 4.53 46.94 49.93 4.50 45.97 48.74 3 0 33.64-999 ?-999 ?-999 ? CL CL C 141 mLYS~C 97 6.63 46.68 51.12 6.91 47.31 50.40 7.63 47.12 53.38 8.34 46.81 54.34 7.54 46.19 52.16 8.93 45.95 51.56 2 0 33.91-999 ?-999 ?-999 ? CL CL C 141 mGLY~C 98 6.94 48.26 53.33 6.38 48.38 52.51 8.37 49.95 54.49 8.70 50.60 55.50 7.03 49.25 54.40-999.99-999.99-999.99 1 0 33.23-999 ?-999 ?-999 ? CL CL C 141 mILE.C 99 9.16 49.81 53.43 8.75 49.29 52.69 10.46 51.92 53.40 9.57 52.52 52.76 10.52 50.39 53.40 11.31 49.84 52.17 3 0 30.44-999 ?-999 ?-999 ? CL CL C 141 mASP^C 100 11.35 52.58 54.15 11.86 52.02 54.80 12.74 54.19 53.09 13.79 53.61 53.35 11.52 54.02 53.99 11.81 54.71 55.34 2 0 28.08-999 ?-999 ?-999 ? CL CL C 141 mTRP^C 101 12.60 55.03 52.07 11.73 55.51 52.02 13.87 56.67 50.74 12.94 57.49 50.84 13.68 55.19 51.11 13.45 54.33 49.86 3 0 24.62-999 ?-999 ?-999 ? CL CL C 141 mGLU^C 102 15.08 57.00 50.32 15.74 56.24 50.31 16.41 58.30 48.80 17.39 57.51 48.88 15.39 58.36 49.91 15.98 59.13 51.09 2 0 21.23-999 ?-999 ?-999 ? CL CL C 141 mTYR^C 103 16.19 59.10 47.77 15.31 59.59 47.77 17.53 60.70 46.47 16.71 61.60 46.74 17.20 59.23 46.72 16.77 58.54 45.42 3 0 17.91-999 ?-999 ?-999 ? CL CL C 141 mPHE^C 104 18.71 60.94 45.93 19.36 60.18 45.96 20.06 62.02 44.24 20.74 60.99 44.21 19.02 62.24 45.35 19.51 63.24 46.42 3 0 14.55-999 ?-999 ?-999 ? CL CL C 141 mVAL^C 105 20.13 62.98 43.33 19.51 63.75 43.50 22.11 63.95 42.38 21.80 65.09 42.79 21.04 62.89 42.18 20.27 63.15 40.87 3 0 11.61-999 ?-999 ?-999 ? CL CL C 141 mTHR^C 106 23.37 63.58 42.16 23.50 62.62 41.93 25.11 64.53 40.84 24.99 63.54 40.09 24.45 64.51 42.24 25.39 64.13 43.45 2 0 10.90-999 ?-999 ?-999 ? CL CL C 141 mGLU^C 107 25.72 65.65 40.45 25.83 66.35 41.15 27.68 66.06 39.06 28.19 66.80 39.92 26.19 65.78 39.07 25.38 66.82 38.28 2 0 8.74-999 ?-999 ?-999 ? CL CL C 141 mALA^C 108 28.37 65.47 38.09 27.80 64.97 37.43 30.26 66.07 36.63 29.57 65.84 35.63 29.82 65.56 38.00 30.42 64.21 38.26 2 0 9.34-999 ?-999 ?-999 ? NA NA B 141 mPRO~C 109 31.44 66.72 36.55 31.93 66.84 37.41 31.98 66.12 34.14 32.49 65.02 34.37 31.90 67.20 35.22 33.31 67.73 35.49 3 0 5.86-999 ?-999 ?-999 ? NA NA B 141 mARG~C 110 31.51 66.46 32.93 31.22 67.42 32.86 32.78 64.98 31.35 32.91 63.80 30.95 31.42 65.51 31.82 30.75 66.22 30.64 2 0 7.25-999 ?-999 ?-999 ? NA NA B 141 mASP~C 111 33.79 65.85 31.39 33.58 66.69 31.89 36.08 64.80 31.65 37.23 64.59 31.23 35.09 65.60 30.77 35.74 66.96 30.37 2 0 -5.53-999 ?-999 ?-999 ? NA NA B 141s mLEU~C 112 35.66 64.36 32.84 34.71 64.59 33.07 36.11 62.12 33.92 36.49 61.50 34.92 36.56 63.59 33.72 36.78 64.29 35.08 3 0 6.38-999 ?-999 ?-999 ? NA NA B 141 mTRP~C 113 35.34 61.60 32.97 35.21 62.23 32.20 35.37 59.40 31.89 35.36 59.82 30.71 34.75 60.25 33.01 33.24 60.37 32.74 3 0 9.96-999 ?-999 ?-999 ? NA NA B 141 mLYS^C 114 35.90 58.23 32.24 35.90 58.06 33.22 36.08 55.87 31.61 35.93 55.57 32.79 36.44 57.30 31.23 37.97 57.37 31.13 2 0 12.90-999 ?-999 ?-999 ? NA NA B 141 mILE^C 115 35.94 55.01 30.60 36.04 55.42 29.70 36.74 52.82 30.09 37.00 53.07 28.90 35.65 53.59 30.82 34.25 53.18 30.26 3 0 16.65-999 ?-999 ?-999 ? NA NA B 141 mASN.C 116 37.39 51.89 30.79 37.00 51.70 31.69 39.59 52.19 29.63 40.18 51.88 28.58 38.58 51.22 30.26 38.22 50.07 29.29 2 0 19.12-999 ?-999 ?-999 ? NA NA B 141 mGLY.C 117 39.79 53.34 30.28 39.21 53.44 31.09 40.37 55.10 28.59 41.22 55.76 27.99 40.76 54.34 29.85-999.99-999.99-999.99 1 0 16.55-999 ?-999 ?-999 ? NA NA B 141 mLEU.C 118 39.10 54.99 28.18 38.54 54.38 28.74 37.52 56.70 27.35 36.63 56.38 28.09 38.61 55.70 27.00 38.07 54.72 25.94 3 0 15.84-999 ?-999 ?-999 ? NA NA B 141 mALA.C 119 37.56 57.91 26.77 38.39 58.10 26.23 35.27 58.40 26.07 35.46 58.22 24.86 36.44 58.85 26.96 36.87 60.30 26.68 2 0 13.00-999 ?-999 ?-999 ? NA NA B 141 mPRO.C 120 34.09 58.14 26.65 34.02 58.31 27.64 32.59 58.59 24.71 32.74 59.81 24.86 33.01 57.62 25.81 31.86 57.41 26.80 3 0 15.13-999 ?-999 ?-999 ? NA NA B 141 mPRO.C 121 32.04 58.05 23.61 31.90 57.06 23.63 30.46 59.81 22.71 29.69 59.60 23.64 31.69 58.92 22.49 31.48 57.94 21.33 3 0 16.55-999 ?-999 ?-999 ? NA NA B 141 mALA.C 122 30.27 60.79 21.82 30.96 60.82 21.09 27.81 61.03 21.74 27.69 60.13 20.92 29.15 61.73 21.93 29.31 62.87 20.89 2 0 16.28-999 ?-999 ?-999 ? NA NA B 141 mALA.C 123 26.81 61.45 22.51 27.08 62.11 23.21 25.00 61.17 20.88 25.22 62.24 20.29 25.44 60.98 22.33 24.48 61.71 23.29 2 0 16.46-999 ?-999 ?-999 ? CL CL C 141 mGLY.C 124 24.41 60.14 20.31 24.36 59.32 20.89 24.89 59.94 17.87 24.52 59.88 16.70 23.88 60.20 18.97-999.99-999.99-999.99 1 0 19.25-999 ?-999 ?-999 ? CL CL C 141 mSER~C 125 26.17 59.78 18.23 26.32 59.72 19.22 27.33 58.31 16.62 26.80 57.34 17.20 27.23 59.71 17.22 28.59 60.09 17.82 2 0 21.59-999 ?-999 ?-999 ? CL CL C 141 mGLU~C 126 28.03 58.19 15.49 28.35 59.07 15.12 29.17 56.00 15.76 29.00 54.79 15.81 28.30 56.89 14.87 28.96 57.05 13.50 2 0 24.45-999 ?-999 ?-999 ? NA NA B 141 mGLU~C 127 30.10 56.62 16.48 30.14 57.61 16.34 30.17 55.32 18.55 30.43 54.19 18.99 30.97 55.91 17.40 32.06 56.85 17.91 2 0 22.29-999 ?-999 ?-999 ? NA NA B 141 mGLU~C 128 29.19 56.06 19.06 29.11 56.99 18.68 27.54 54.28 19.63 27.34 53.33 20.38 28.33 55.51 20.11 27.39 56.56 20.69 2 0 21.58-999 ?-999 ?-999 ? NA NA B 141 mLYS~C 129 27.11 54.29 18.37 27.34 55.11 17.84 27.22 51.92 17.87 26.74 50.83 18.16 26.33 53.16 17.85 25.80 53.43 16.42 2 0 25.14-999 ?-999 ?-999 ? CL CL C 141 mVAL~C 130 28.51 52.10 17.59 28.75 53.04 17.37 29.66 50.48 19.06 29.71 49.26 19.31 29.48 51.00 17.63 30.82 51.41 17.00 3 0 25.92-999 ?-999 ?-999 ? NA NA B 141 mTRP~C 131 29.75 51.42 20.01 29.76 52.36 19.68 28.60 50.25 21.85 28.73 49.25 22.54 29.84 51.03 21.41 30.02 52.26 22.30 3 0 23.62-999 ?-999 ?-999 ? NA NA B 141 mVAL~C 132 27.41 50.72 21.46 27.48 51.58 20.95 26.13 48.62 21.15 25.83 47.63 21.83 26.13 50.03 21.75 24.90 50.83 21.25 3 0 25.32-999 ?-999 ?-999 ? CL CL C 141 mARG~C 133 26.49 48.53 19.88 26.77 49.40 19.47 27.41 46.23 19.79 27.02 45.08 20.00 26.48 47.26 19.17 26.85 47.45 17.71 2 0 28.87-999 ?-999 ?-999 ? NA NA B 141 mGLU~C 134 28.64 46.66 20.10 28.80 47.61 19.83 29.42 45.66 22.28 29.95 44.73 22.89 29.64 45.81 20.75 31.05 46.30 20.42 2 0 28.33-999 ?-999 ?-999 ? NA NA B 141 mASN~C 135 28.59 46.53 22.87 28.14 47.14 22.22 29.72 46.53 25.08 29.85 45.85 26.10 28.37 46.58 24.34 27.38 45.46 24.82 2 0 26.56-999 ?-999 ?-999 ? NA NA B 141 mARG.C 136 30.72 47.26 24.55 30.49 47.65 23.66 32.67 48.76 24.76 32.25 49.31 23.74 32.03 47.45 25.22 33.00 46.27 24.95 2 0 24.52-999 ?-999 ?-999 ? NA NA B 141 mPRO.C 137 33.67 49.26 25.51 33.88 48.79 26.36 35.24 50.11 23.82 36.11 49.24 23.90 34.38 50.46 25.03 35.26 50.90 26.23 3 0 21.48-999 ?-999 ?-999 ? NA NA B 141 mVAL.C 138 34.98 50.76 22.70 34.25 51.44 22.78 36.71 51.60 21.19 36.35 52.77 21.16 35.73 50.49 21.47 34.79 50.25 20.27 3 0 23.01-999 ?-999 ?-999 ? NA NA B 141 mARG.C 139 37.96 51.22 21.00 38.12 50.24 21.15 38.99 52.34 19.09 38.93 51.36 18.35 39.00 52.16 20.62 40.35 51.63 21.11 2 0 22.18-999 ?-999 ?-999 ? NA NA B 141 mPHE.C 140 39.00 53.59 18.63 39.00 54.28 19.35 40.41 54.37 16.75 41.31 54.52 17.58 39.02 53.90 17.20 37.94 54.95 16.86 3 0 23.12-999 ?-999 ?-999 ? NA NA B 141