HEADER STRUCTURE GENOMICS, UNKNOWN FUNCTION 23-DEC-09 3L6I COMPND UNCHARACTERIZED LIPOPROTEIN YCEB; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_TAXID: 83333; SOURCE 4 STRAIN: K12; SOURCE 5 GENE: YCEB, B1063, JW1050; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) + MAGIC AUTHOR A.P.KUZIN,H.NEELY,J.SEETHARAMAN,C.X.CHEN,H.JANJUA,K.CUNNINGHAM,L- AUTHOR 2 .C.MA,R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,L.TONG, AUTHOR 3 J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 11 8 HET MSE A 75 8 HET MSE A 86 8 HET MSE A 108 8 HET MSE A 120 8 HET MSE A 124 8 HET MSE A 157 8 HET MSE B 11 8 HET MSE B 75 8 HET MSE B 86 8 HET MSE B 108 8 HET MSE B 120 8 HET MSE B 124 8 HET MSE B 157 8 HET NA A 1 1 HET NA B 2 1 SITE 1 AC1 3 GLN A 133 ALA A 134 ASN A 137 SITE 1 AC2 2 GLN B 133 ASN B 137 mHIS.A 7 23.53 91.29 25.31 22.75 90.66 25.37 25.89 91.59 25.89 25.82 91.05 27.00 24.66 92.21 25.23 24.31 93.56 25.86 3 0 32.91-999 ?-999 ?-999 ? NA NA B 2 mHIS.A 8 27.02 91.68 25.19 26.95 92.26 24.38 28.82 91.49 26.93 29.74 90.88 27.48 28.25 91.01 25.60 29.31 91.15 24.49 3 0 36.46-999 ?-999 ?-999 ? NA NA B 2 mSER.A 9 28.28 92.59 27.45 27.55 93.01 26.92 28.28 92.25 29.92 28.79 92.41 31.03 28.75 93.10 28.73 28.33 94.56 28.92 2 0 36.06-999 ?-999 ?-999 ? NA NA B 2 mHIS.A 10 27.33 91.34 29.69 26.99 91.33 28.74 27.26 89.00 30.60 26.98 88.34 29.60 26.82 90.46 30.75 25.30 90.49 30.85 3 0 36.61-999 ?-999 ?-999 ? NA NA B 2 mMETA 11 27.90 88.48 31.64 28.10 89.12 32.38 27.01 86.23 31.57 26.06 86.41 32.36 28.26 87.07 31.64 29.05 86.74 32.89 2 0 40.07-999 ?-999 ?-999 ? NA NA B 2 mASN.A 12 26.99 85.31 30.62 27.79 85.29 30.02 25.55 83.74 31.81 24.42 83.81 32.31 25.87 84.41 30.48 26.16 83.37 29.41 2 0 40.05-999 ?-999 ?-999 ? NA NA B 2 mGLN.A 13 26.58 83.13 32.39 27.44 83.21 31.88 27.38 83.06 34.68 28.49 83.47 34.36 26.47 82.41 33.66 26.87 80.94 33.47 2 0 39.67-999 ?-999 ?-999 ? NA NA A 1 mLEU.A 14 26.93 83.15 35.93 26.05 82.70 36.10 28.46 82.91 37.88 29.36 83.35 38.58 27.69 83.85 36.94 26.78 84.76 37.76 3 0 40.87-999 ?-999 ?-999 ? NA NA A 1 mTHR.A 15 28.10 81.63 37.90 27.48 81.36 37.16 29.43 79.59 38.39 30.03 78.80 39.15 28.61 80.73 38.94 27.46 80.11 39.74 2 0 39.09-999 ?-999 ?-999 ? NA NA A 1 mGLN^A 16 29.46 79.48 37.07 28.95 80.19 36.58 30.42 78.80 34.97 29.88 79.80 34.50 30.19 78.41 36.41 29.39 77.12 36.45 2 0 35.55-999 ?-999 ?-999 ? NA NA A 1 mTYR^A 17 31.21 78.00 34.27 31.64 77.27 34.80 31.26 76.86 32.13 31.76 75.84 32.60 31.42 78.19 32.85 32.80 78.76 32.58 3 0 33.25-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 18 30.58 76.88 31.00 30.32 77.79 30.67 30.92 75.46 28.96 30.92 76.37 28.14 30.24 75.62 30.31 28.72 75.48 30.12 2 0 31.77-999 ?-999 ?-999 ? NA NA A 1 mILE^A 19 31.50 74.29 28.74 31.46 73.67 29.53 31.41 72.77 26.83 31.42 71.65 27.34 32.13 73.94 27.48 33.59 73.54 27.68 3 0 28.66-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 20 30.80 73.03 25.68 30.97 73.95 25.34 30.80 71.05 24.17 31.97 71.28 23.88 29.98 72.04 24.98 29.05 72.77 24.01 2 0 28.99-999 ?-999 ?-999 ? NA NA A 1 mGLU~A 21 30.17 69.94 23.78 29.25 69.82 24.17 31.27 69.72 21.62 32.36 69.44 21.12 30.78 68.99 22.85 29.78 67.90 22.43 2 0 26.65-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 22 30.48 70.67 21.12 29.64 70.83 21.64 32.11 72.26 20.11 32.93 72.36 19.21 30.85 71.40 19.91 29.70 72.27 19.42 2 0 27.81-999 ?-999 ?-999 ? NA NA A 1 mGLU~A 23 32.23 72.89 21.27 31.44 72.80 21.88 34.69 72.75 21.68 35.74 73.11 21.13 33.44 73.65 21.60 33.25 74.42 22.92 2 0 26.91-999 ?-999 ?-999 ? NA NA A 1 mILE~A 24 34.57 71.60 22.34 33.68 71.47 22.77 36.06 70.12 21.03 37.24 69.95 20.73 35.66 70.63 22.41 35.30 69.41 23.28 3 0 23.32-999 ?-999 ?-999 ? NA NA A 1 mASN~A 25 35.07 69.87 20.18 34.15 70.04 20.54 36.15 70.41 18.02 37.04 70.05 17.26 35.35 69.39 18.83 34.05 69.08 18.09 2 0 23.07-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 26 35.78 71.69 18.15 35.06 71.86 18.81 37.86 72.91 17.84 38.80 73.04 17.05 36.43 72.72 17.34 35.61 74.02 17.35 2 0 24.44-999 ?-999 ?-999 ? NA NA A 1 mSER~A 27 38.02 72.87 19.16 37.17 72.78 19.67 40.21 71.81 19.35 41.33 72.00 18.88 39.34 72.97 19.78 39.21 73.00 21.30 2 0 22.18-999 ?-999 ?-999 ? NA NA A 1 mLEU~A 28 39.71 70.58 19.50 38.82 70.55 19.96 40.83 69.60 17.54 41.96 69.29 17.13 40.44 69.42 19.01 39.64 68.13 19.18 3 0 19.04-999 ?-999 ?-999 ? NA NA A 1 mALA~A 29 39.90 70.09 16.74 39.02 70.27 17.18 41.41 71.26 15.18 42.18 71.13 14.23 40.19 70.34 15.34 38.96 70.95 14.64 2 0 20.70-999 ?-999 ?-999 ? NA NA A 1 mLYS~A 30 41.61 72.18 16.12 40.89 72.23 16.81 44.04 72.32 16.65 45.08 72.26 16.00 42.80 73.03 16.09 42.56 74.33 16.84 2 0 20.74-999 ?-999 ?-999 ? NA NA A 1 mHIS~A 31 43.91 71.76 17.85 42.97 71.76 18.20 45.46 69.77 18.20 46.59 69.36 18.44 45.05 71.19 18.59 44.78 71.24 20.09 3 0 17.43-999 ?-999 ?-999 ? NA NA A 1 mASN~A 32 44.52 69.01 17.64 43.63 69.44 17.54 45.65 67.65 15.95 45.13 67.88 14.86 44.83 67.65 17.22 43.56 66.82 17.01 2 0 15.19-999 ?-999 ?-999 ? NA NA A 1 mASN.A 33 46.95 67.42 16.09 47.29 67.44 17.04 48.52 65.84 15.17 49.75 65.79 15.04 47.78 67.16 14.94 48.75 68.31 14.69 2 0 14.09-999 ?-999 ?-999 ? NA NA A 1 mPHE.A 34 47.76 64.80 15.51 46.78 65.00 15.53 48.82 62.79 14.56 48.06 62.37 13.68 48.31 63.48 15.82 47.26 62.63 16.57 3 0 10.88-999 ?-999 ?-999 ? NA NA A 1 mSER^A 35 50.14 62.66 14.48 50.63 63.03 15.26 51.99 61.33 13.97 53.00 61.96 14.27 50.80 62.03 13.35 51.27 63.10 12.36 2 0 10.62-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 36 51.88 60.02 14.18 51.07 59.60 13.76 53.28 58.00 14.33 52.61 57.47 13.44 52.86 59.29 14.97 52.29 58.99 16.36 2 0 7.51-999 ?-999 ?-999 ? NA NA A 1 mASP^A 37 54.41 57.46 14.79 54.93 58.01 15.44 54.45 55.13 15.42 54.57 55.41 16.62 54.80 56.15 14.34 56.27 56.12 13.95 2 0 7.61-999 ?-999 ?-999 ? NA NA A 1 mILE^A 38 53.93 53.99 15.00 53.83 53.91 14.01 54.14 51.65 15.51 54.16 51.31 14.31 53.55 52.97 15.95 52.04 52.81 16.09 3 0 7.22-999 ?-999 ?-999 ? NA NA A 1 mGLY^A 39 54.63 50.88 16.48 54.72 51.30 17.38 56.46 49.24 16.13 57.24 49.88 16.86 54.98 49.51 16.16-999.99-999.99-999.99 1 0 9.40-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 40 56.83 48.28 15.29 56.13 48.02 14.63 58.86 47.88 13.99 58.54 47.20 13.03 58.16 47.67 15.33 58.01 46.17 15.58 3 0 11.93-999 ?-999 ?-999 ? NA NA A 1 mPRO.A 41 59.82 48.80 13.94 60.04 49.25 14.81 60.99 47.83 11.98 61.57 46.96 12.63 60.48 49.09 12.66 61.62 50.03 13.05 3 0 13.51-999 ?-999 ?-999 ? NA NA A 1 mGLY.A 42 60.74 47.71 10.68 60.21 48.46 10.28 60.35 45.35 10.01 60.52 44.39 9.26 61.22 46.58 9.91-999.99-999.99-999.99 1 0 17.20-999 ?-999 ?-999 ? NA NA A 1 mVAL.A 43 59.39 45.35 10.94 59.31 46.20 11.46 57.09 44.54 10.86 56.46 43.99 9.96 58.55 44.17 11.13 58.71 43.60 12.55 3 0 17.18-999 ?-999 ?-999 ? NA NA A 1 mALA^A 44 56.58 45.46 11.66 57.18 45.75 12.40 55.21 47.37 12.11 55.06 47.49 13.34 55.24 46.01 11.45 54.17 45.09 12.05 2 0 15.14-999 ?-999 ?-999 ? NA NA A 1 mASP^A 45 55.37 48.39 11.27 55.25 48.13 10.32 54.81 50.71 10.87 55.02 50.88 9.67 55.70 49.75 11.68 57.16 50.01 11.33 2 0 12.55-999 ?-999 ?-999 ? NA NA A 1 mALA^A 46 53.83 51.32 11.52 53.82 51.15 12.51 53.00 53.63 11.19 53.19 53.99 12.36 52.87 52.17 10.83 51.44 51.69 11.13 2 0 12.17-999 ?-999 ?-999 ? NA NA A 1 mHIS^A 47 52.88 54.48 10.18 52.92 54.09 9.26 51.24 56.21 10.40 50.58 55.85 9.41 52.71 55.89 10.47 53.50 56.79 9.51 3 0 11.62-999 ?-999 ?-999 ? NA NA A 1 mILE^A 48 50.70 56.85 11.43 51.35 57.19 12.11 48.88 58.46 11.74 49.42 59.10 12.64 49.26 57.02 11.50 48.60 56.11 12.58 3 0 11.66-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 49 47.96 58.96 10.93 47.63 58.33 10.22 46.02 60.24 11.43 45.25 59.53 10.77 47.48 60.31 11.08 47.65 61.13 9.78 3 0 13.35-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 50 45.63 60.97 12.47 46.36 61.54 12.85 43.58 62.24 12.62 44.14 63.31 12.83 44.27 60.94 12.99 44.32 60.82 14.51 3 0 14.16-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 51 42.38 62.15 12.05 42.06 61.22 11.88 40.18 63.30 12.20 39.69 62.24 12.60 41.62 63.37 11.73 41.64 63.66 10.21 2 0 17.64-999 ?-999 ?-999 ? NA NA A 1 mASN^A 52 39.50 64.44 12.16 40.05 65.26 12.03 37.56 63.94 13.67 36.57 63.20 13.73 38.05 64.45 12.32 37.42 63.61 11.20 2 0 20.49-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 53 38.24 64.32 14.74 39.00 64.94 14.56 36.62 64.53 16.57 36.56 65.74 16.69 37.88 63.85 16.07 39.01 64.11 17.07 3 0 18.94-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 54 35.61 63.73 16.85 35.80 62.76 16.74 34.11 63.62 18.62 34.38 62.44 18.78 34.34 64.27 17.29 33.23 63.84 16.33 2 0 21.96-999 ?-999 ?-999 ? NA NA A 1 mSER^A 55 33.62 64.40 19.58 33.35 65.31 19.28 32.06 63.70 21.35 31.15 64.32 20.81 33.51 63.93 20.94 34.12 64.96 21.89 2 0 22.17-999 ?-999 ?-999 ? NA NA A 1 mGLN^A 56 31.87 62.83 22.32 32.69 62.30 22.55 30.89 62.71 24.46 31.69 61.94 24.97 30.60 62.64 22.98 30.04 61.26 22.63 2 0 24.62-999 ?-999 ?-999 ? NA NA A 1 mILE^A 57 30.27 63.65 25.16 29.56 64.15 24.67 29.71 63.26 27.60 28.51 63.55 27.66 30.64 63.89 26.55 30.82 65.39 26.81 3 0 25.31-999 ?-999 ?-999 ? NA NA A 1 mGLY.A 58 30.28 62.38 28.42 31.21 62.12 28.15 28.28 61.17 29.44 27.36 61.38 30.24 29.63 61.85 29.61-999.99-999.99-999.99 1 0 26.52-999 ?-999 ?-999 ? NA NA A 1 mARG.A 59 28.17 60.32 28.43 29.00 60.19 27.90 26.94 58.16 28.50 25.91 57.55 28.78 26.91 59.64 28.14 26.53 59.83 26.67 2 0 28.44-999 ?-999 ?-999 ? NA NA A 1 mGLU.A 60 28.14 57.58 28.49 28.88 58.16 28.15 28.73 56.25 30.42 27.90 56.53 31.28 28.32 56.21 28.95 29.35 55.49 28.09 2 0 27.15-999 ?-999 ?-999 ? NA NA A 1 mGLU.A 61 30.01 55.99 30.70 30.54 55.59 29.96 30.35 57.79 32.29 30.81 58.63 31.51 30.53 56.29 32.03 32.01 55.91 32.16 2 0 26.05-999 ?-999 ?-999 ? NA NA A 1 mPRO.A 62 29.65 58.13 33.38 29.42 57.35 33.97 30.43 60.47 33.62 30.24 61.63 33.25 29.26 59.51 33.69 28.76 59.41 35.14 3 0 28.00-999 ?-999 ?-999 ? NA NA A 1 mASN.A 63 31.63 60.01 33.94 31.65 59.02 34.13 33.76 60.79 32.84 34.84 61.37 32.87 32.79 60.89 34.02 33.56 60.64 35.32 2 0 25.20-999 ?-999 ?-999 ? NA NA A 1 mLYS.A 64 33.38 60.05 31.80 32.45 59.67 31.86 33.78 60.44 29.36 32.60 60.75 29.19 34.28 59.86 30.68 34.65 58.38 30.51 2 0 22.26-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 65 34.71 60.60 28.43 35.62 60.30 28.70 34.69 60.13 26.06 35.55 59.28 26.20 34.39 61.15 27.13 35.22 62.42 26.90 3 0 21.22-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 66 33.95 60.21 24.96 33.26 60.93 24.97 34.45 60.11 22.60 33.98 61.23 22.47 34.15 59.30 23.86 32.88 58.44 23.67 2 0 20.60-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 67 35.22 59.54 21.69 35.49 58.60 21.91 35.52 59.28 19.29 35.84 58.10 19.40 35.64 60.23 20.47 37.10 60.69 20.57 3 0 19.23-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 68 35.09 59.80 18.16 34.69 60.72 18.22 36.18 59.79 16.03 36.24 61.02 16.06 35.21 59.04 16.93 33.87 58.87 16.19 2 0 20.05-999 ?-999 ?-999 ? NA NA A 1 mGLY^A 69 36.94 59.06 15.23 36.84 58.07 15.32 38.22 58.80 13.17 37.89 57.61 13.17 37.86 59.71 14.31-999.99-999.99-999.99 1 0 18.52-999 ?-999 ?-999 ? NA NA A 1 mASP^A 70 38.88 59.37 12.17 39.00 60.36 12.27 40.90 58.60 11.10 41.51 59.57 11.53 39.39 58.61 11.03 38.98 59.29 9.73 2 0 18.71-999 ?-999 ?-999 ? NA NA A 1 mALA^A 71 41.52 57.51 10.66 40.92 56.75 10.42 43.38 57.03 9.18 42.71 56.22 8.53 42.96 57.48 10.56 43.58 56.57 11.62 2 0 16.21-999 ?-999 ?-999 ? NA NA A 1 mASN^A 72 44.50 57.57 8.73 44.83 58.34 9.28 46.51 56.53 7.97 47.23 57.17 8.74 45.16 57.07 7.55 45.32 58.19 6.53 2 0 17.14-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 73 46.83 55.34 7.49 46.17 54.96 6.85 48.89 54.28 6.68 48.35 53.94 5.61 48.06 54.66 7.88 47.73 53.37 8.62 3 0 15.61-999 ?-999 ?-999 ? NA NA A 1 mASP^A 74 50.20 54.32 6.85 50.49 54.83 7.66 51.77 52.59 6.76 52.54 52.90 7.69 51.12 53.66 5.93 52.19 54.63 5.44 2 0 16.65-999 ?-999 ?-999 ? NA NA A 1 mMETA 75 51.47 51.33 6.46 50.84 51.22 5.69 53.31 49.76 6.51 53.33 49.61 5.28 52.04 50.21 7.20 51.06 49.05 7.25 2 0 16.36-999 ?-999 ?-999 ? NA NA A 1 mASN^A 76 54.36 49.55 7.28 54.18 49.59 8.27 56.33 48.03 7.29 56.14 47.70 8.46 55.67 49.27 6.71 56.60 50.47 6.91 2 0 17.05-999 ?-999 ?-999 ? NA NA A 1 mSER^A 77 57.07 47.34 6.44 57.07 47.70 5.51 59.10 46.17 5.98 59.21 46.97 5.04 57.83 46.16 6.82 57.01 44.90 6.55 2 0 18.82-999 ?-999 ?-999 ? NA NA A 1 mLEU.A 78 60.05 45.30 6.27 59.84 44.65 7.01 61.10 45.09 4.03 61.92 45.53 3.21 61.31 45.33 5.53 62.32 44.32 6.07 3 0 21.19-999 ?-999 ?-999 ? NA NA A 1 mPHE.A 79 60.02 44.40 3.68 59.42 44.16 4.44 58.82 45.00 1.53 58.60 44.83 0.33 59.74 44.05 2.28 59.19 42.62 2.18 3 0 24.05-999 ?-999 ?-999 ? NA NA A 1 mGLY^A 80 58.27 46.00 2.20 58.50 46.05 3.17 56.43 47.63 2.45 56.64 47.61 3.69 57.38 46.92 1.50-999.99-999.99-999.99 1 0 22.91-999 ?-999 ?-999 ? NA NA A 1 mSER^A 81 55.39 48.23 1.90 55.35 48.14 0.90 53.04 48.83 2.04 52.91 48.48 0.86 54.41 48.95 2.68 54.79 50.43 2.75 2 0 20.82-999 ?-999 ?-999 ? NA NA A 1 mGLN^A 82 52.00 49.13 2.81 52.21 49.31 3.77 49.87 50.29 2.92 49.98 50.46 4.14 50.66 49.20 2.23 49.98 47.83 2.37 2 0 21.49-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 83 49.08 51.05 2.17 49.13 50.87 1.19 47.02 51.42 3.43 46.52 50.39 2.96 48.24 52.06 2.78 47.83 53.12 1.76 2 0 20.71-999 ?-999 ?-999 ? NA NA A 1 mALA^A 84 46.55 52.00 4.53 47.09 52.78 4.85 44.53 52.69 5.69 45.05 53.79 5.90 45.35 51.51 5.19 45.72 50.58 6.33 2 0 19.82-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 85 43.24 52.46 5.87 42.91 51.56 5.56 41.68 52.80 7.60 41.58 51.58 7.65 42.39 53.47 6.46 41.34 54.03 5.49 2 0 19.95-999 ?-999 ?-999 ? NA NA A 1 mMETA 86 41.16 53.60 8.52 41.11 54.57 8.26 39.67 53.99 10.36 39.83 55.22 10.32 40.71 53.06 9.78 41.92 52.93 10.72 2 0 18.78-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 87 38.57 53.42 10.84 38.48 52.45 10.62 37.84 53.77 13.06 37.89 52.58 13.33 37.61 54.18 11.61 36.19 53.79 11.21 2 0 19.99-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 88 37.96 54.74 13.96 37.83 55.66 13.59 37.16 55.00 16.29 36.56 56.05 16.01 38.25 54.47 15.37 39.58 55.12 15.78 3 0 17.71-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 89 36.89 54.28 17.37 37.19 53.33 17.33 37.13 54.80 19.72 37.76 53.77 19.97 36.21 54.88 18.52 34.88 54.20 18.84 2 0 18.74-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 90 37.22 55.90 20.46 36.54 56.60 20.23 37.49 56.47 22.75 36.37 56.99 22.66 38.22 56.05 21.50 39.22 57.15 21.13 3 0 16.33-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 91 38.10 56.27 23.91 38.95 55.75 23.86 38.65 57.35 25.98 39.79 56.89 25.90 37.53 56.78 25.14 36.78 55.68 25.91 2 0 17.31-999 ?-999 ?-999 ? NA NA A 1 mALA^A 92 38.31 58.32 26.82 37.32 58.48 26.90 38.74 59.59 28.86 37.53 59.58 29.05 39.32 59.06 27.56 39.83 60.21 26.71 2 0 16.37-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 93 39.60 60.09 29.73 40.56 60.03 29.44 39.55 62.15 31.03 40.72 62.49 31.10 39.18 60.67 31.00 39.86 59.94 32.16 3 0 18.22-999 ?-999 ?-999 ? NA NA A 1 mPRO^A 94 38.54 63.05 30.98 37.61 62.69 30.94 39.45 64.84 32.35 38.88 64.47 33.38 38.88 64.47 30.99 37.53 65.18 30.79 3 0 19.60-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 95 40.57 65.54 32.37 40.99 65.72 31.47 41.54 67.43 33.47 42.09 67.82 32.44 41.11 66.00 33.63 42.27 65.13 34.15 3 0 19.99-999 ?-999 ?-999 ? NA NA A 1 mPHE^A 96 41.22 68.22 34.49 40.77 67.75 35.25 42.84 69.88 35.19 43.08 69.41 36.30 41.52 69.63 34.50 40.41 70.38 35.23 3 0 22.11-999 ?-999 ?-999 ? NA NA A 1 mASP^A 97 43.71 70.63 34.53 43.42 70.85 33.60 44.78 72.57 35.44 44.70 73.40 34.54 44.95 71.09 35.11 46.09 70.89 34.11 2 0 21.60-999 ?-999 ?-999 ? NA NA A 1 mLYS.A 98 44.71 72.88 36.73 44.81 72.10 37.35 45.67 75.15 36.76 45.47 76.28 36.31 44.51 74.26 37.18 44.34 74.31 38.70 2 0 25.18-999 ?-999 ?-999 ? NA NA A 1 mGLU.A 99 46.89 74.64 36.90 46.89 73.70 37.27 48.01 75.92 35.15 48.19 77.12 34.92 48.10 75.37 36.56 49.33 74.45 36.66 2 0 24.41-999 ?-999 ?-999 ? NA NA A 1 mLYS.A 100 47.74 75.03 34.20 47.58 74.10 34.54 46.32 75.92 32.40 46.15 76.46 31.31 47.69 75.38 32.79 48.05 74.17 31.91 2 0 22.48-999 ?-999 ?-999 ? NA NA A 1 mGLY.A 101 45.34 75.77 33.29 45.63 75.41 34.17 43.54 75.37 31.70 43.05 75.98 30.74 43.97 76.11 32.95-999.99-999.99-999.99 1 0 24.51-999 ?-999 ?-999 ? NA NA A 1 mALA^A 102 43.74 74.06 31.69 44.07 73.66 32.55 42.85 71.94 30.74 43.08 71.32 31.78 43.50 73.29 30.47 44.79 73.13 29.66 2 0 21.50-999 ?-999 ?-999 ? NA NA A 1 mILE^A 103 42.04 71.49 29.80 41.87 72.12 29.04 42.17 69.17 29.00 42.36 69.41 27.80 41.44 70.16 29.89 39.97 70.18 29.52 3 0 20.24-999 ?-999 ?-999 ? NA NA A 1 mPHE^A 104 42.58 68.06 29.60 42.34 68.00 30.57 42.41 65.79 28.82 41.74 65.46 29.79 43.30 67.01 28.89 44.58 66.65 29.64 3 0 16.63-999 ?-999 ?-999 ? NA NA A 1 mLEU^A 105 42.40 65.14 27.66 42.89 65.60 26.92 42.70 62.72 27.81 43.41 62.25 26.92 41.72 63.84 27.53 41.14 63.70 26.13 3 0 15.60-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 106 42.76 62.31 29.07 42.03 62.65 29.66 43.48 59.96 29.37 42.32 59.59 29.25 43.82 61.43 29.51 44.21 61.75 30.94 2 0 13.88-999 ?-999 ?-999 ? NA NA A 1 mGLU^A 107 44.52 59.13 29.37 45.41 59.59 29.42 43.62 57.27 28.04 42.88 56.29 28.05 44.36 57.69 29.31 43.60 57.19 30.53 2 0 12.60-999 ?-999 ?-999 ? NA NA A 1 mMETA 108 43.78 58.00 26.94 44.44 58.75 27.01 43.34 56.26 25.22 44.51 55.90 25.09 43.00 57.66 25.76 43.20 58.69 24.66 2 0 12.17-999 ?-999 ?-999 ? NA NA A 1 mGLU^A 109 42.30 55.49 24.90 41.41 55.89 25.10 41.42 53.87 23.28 40.34 54.47 23.27 42.49 54.17 24.32 42.43 53.10 25.41 2 0 12.58-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 110 41.74 52.93 22.42 42.64 52.52 22.57 39.77 51.63 21.93 40.07 50.65 22.60 40.85 52.54 21.34 41.63 51.79 20.26 3 0 14.38-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 111 38.51 52.01 21.70 38.44 52.90 21.24 36.98 50.19 21.00 36.77 49.01 21.28 37.36 51.19 22.09 36.15 52.06 22.40 3 0 18.10-999 ?-999 ?-999 ? NA NA A 1 mASP^A 112 36.83 50.66 19.77 36.77 51.66 19.69 37.36 50.38 17.41 37.53 51.60 17.33 36.76 49.74 18.65 35.34 49.24 18.37 2 0 19.44-999 ?-999 ?-999 ? NA NA A 1 mALA^A 113 37.73 49.53 16.48 37.50 48.57 16.67 38.01 49.06 14.14 37.87 47.85 14.32 38.41 49.98 15.29 39.90 49.92 15.51 2 0 18.76-999 ?-999 ?-999 ? NA NA A 1 mTHR^A 114 37.81 49.64 12.96 37.76 50.64 12.99 38.70 49.29 10.74 38.92 50.48 10.53 37.66 48.85 11.76 36.24 48.92 11.16 2 0 21.28-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 115 39.35 48.31 10.12 39.03 47.39 10.33 40.18 48.02 7.84 39.69 46.90 7.70 40.46 48.59 9.22 41.76 47.99 9.75 3 0 20.70-999 ?-999 ?-999 ? NA NA A 1 mGLN^A 116 40.50 48.81 6.82 40.67 49.76 7.08 41.99 48.66 4.92 42.53 49.72 5.23 40.59 48.32 5.45 39.53 48.97 4.58 2 0 23.22-999 ?-999 ?-999 ? NA NA A 1 mPRO.A 117 42.58 47.76 4.11 43.48 48.09 3.82 42.21 45.32 4.67 42.81 45.46 5.75 42.08 46.47 3.66 42.94 46.17 2.43 3 0 24.44-999 ?-999 ?-999 ? NA NA A 1 mGLU~A 118 41.66 44.17 4.29 41.35 44.19 3.34 42.82 42.50 5.78 42.89 42.28 6.99 41.52 43.01 5.16 40.88 41.88 4.36 2 0 25.36-999 ?-999 ?-999 ? NA NA A 1 mLYS~A 119 43.84 42.28 4.95 43.67 42.49 3.99 45.67 42.71 6.51 46.40 42.29 7.41 45.08 41.76 5.48 46.10 41.45 4.38 2 0 24.27-999 ?-999 ?-999 ? NA NA A 1 mMETA 120 45.35 43.99 6.42 44.77 44.25 5.64 45.11 44.76 8.77 45.56 45.25 9.80 45.85 44.91 7.44 45.87 46.35 6.94 2 0 20.71-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 121 43.98 44.06 8.76 43.73 43.70 7.85 43.97 43.13 11.06 43.98 43.58 12.21 43.19 43.84 9.97 41.89 43.07 9.68 2 0 21.03-999 ?-999 ?-999 ? NA NA A 1 mTHR~A 122 44.62 42.03 10.74 44.55 41.74 9.78 46.60 42.10 12.23 46.95 42.05 13.41 45.38 41.33 11.76 45.82 39.93 11.30 2 0 20.74-999 ?-999 ?-999 ? NA NA A 1 mVAL~A 123 47.27 42.81 11.33 46.91 42.76 10.40 48.02 44.65 12.73 48.65 44.83 13.75 48.44 43.60 11.72 49.08 44.33 10.50 3 0 17.84-999 ?-999 ?-999 ? NA NA A 1 mMETA 124 46.94 45.36 12.42 46.49 45.12 11.56 46.04 45.89 14.68 46.26 46.53 15.71 46.48 46.42 13.31 45.38 47.25 12.67 2 0 15.78-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 125 45.43 44.71 14.69 45.23 44.32 13.79 46.35 43.87 16.80 46.37 44.14 18.00 45.09 44.08 15.95 44.32 42.77 15.73 2 0 17.02-999 ?-999 ?-999 ? NA NA A 1 mTHR~A 126 47.42 43.41 16.17 47.28 43.16 15.22 49.27 44.63 17.34 49.92 44.72 18.38 48.69 43.28 16.88 49.75 42.57 16.00 2 0 15.67-999 ?-999 ?-999 ? NA NA A 1 mLEU~A 127 49.04 45.68 16.55 48.44 45.50 15.78 48.81 47.80 17.79 49.20 48.88 18.21 49.66 46.97 16.84 49.91 47.74 15.54 3 0 12.19-999 ?-999 ?-999 ? NA NA A 1 mLEU~A 128 47.62 47.30 18.12 47.42 46.41 17.73 47.38 48.62 20.28 47.15 49.79 20.62 46.72 48.05 19.00 45.53 47.18 19.40 3 0 12.18-999 ?-999 ?-999 ? NA NA A 1 mPRO~A 129 48.15 47.80 21.01 48.28 46.87 20.67 49.76 49.43 21.94 49.93 50.32 22.77 48.74 48.34 22.25 49.46 47.14 22.87 3 0 10.36-999 ?-999 ?-999 ? NA NA A 1 mTYR~A 130 50.42 49.37 20.79 50.23 48.55 20.25 50.58 51.74 20.05 51.04 52.85 20.37 51.33 50.45 20.38 52.18 50.01 19.18 3 0 7.39-999 ?-999 ?-999 ? NA NA A 1 mLEU~A 131 49.45 51.59 19.38 49.24 50.64 19.13 48.05 53.37 20.33 48.01 54.59 20.45 48.60 52.73 19.05 47.42 52.29 18.19 3 0 7.81-999 ?-999 ?-999 ? NA NA A 1 mASN~A 132 47.61 52.53 21.26 47.60 51.57 20.98 48.26 53.81 23.27 47.99 54.89 23.83 47.17 53.01 22.56 46.69 51.85 23.44 2 0 8.36-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 133 49.47 53.28 23.28 49.55 52.36 22.91 50.75 55.43 23.16 50.94 56.43 23.85 50.57 54.06 23.83 51.90 53.31 23.78 2 0 -5.26-999 ?-999 ?-999 ? NA NA A 1s mALA~A 134 50.75 55.47 21.83 50.56 54.60 21.38 49.88 57.72 21.43 50.09 58.91 21.58 51.01 56.73 21.13 51.10 56.49 19.62 2 0 -3.61-999 ?-999 ?-999 ? NA NA A 1s mLEU~A 135 48.66 57.21 21.51 48.61 56.22 21.39 47.57 58.65 23.15 47.38 59.86 23.33 47.49 58.05 21.76 46.22 57.20 21.67 3 0 7.12-999 ?-999 ?-999 ? NA NA A 1 mARG~A 136 47.83 57.84 24.16 48.04 56.88 23.94 49.00 59.34 25.73 48.86 60.35 26.41 47.79 58.43 25.48 47.52 57.39 26.58 2 0 7.78-999 ?-999 ?-999 ? NA NA A 1 mASN~A 137 50.16 59.04 25.13 50.17 58.17 24.64 51.00 61.28 24.56 51.29 62.35 25.10 51.32 59.95 25.23 52.60 59.33 24.67 2 0 -5.52-999 ?-999 ?-999 ? NA NA A 1s mTYR~A 138 50.37 61.23 23.39 50.16 60.31 23.05 49.03 63.26 23.50 49.31 64.42 23.81 50.04 62.45 22.71 49.53 62.22 21.29 3 0 7.16-999 ?-999 ?-999 ? NA NA A 1 mPHE~A 139 47.87 62.67 23.84 47.80 61.70 23.63 46.98 63.69 25.96 46.28 64.51 26.54 46.81 63.45 24.47 45.41 62.88 24.14 3 0 10.42-999 ?-999 ?-999 ? NA NA A 1 mASN~A 140 47.92 63.00 26.58 48.34 62.26 26.05 49.06 64.64 28.03 49.06 65.29 29.07 48.28 63.34 27.95 49.07 62.22 28.63 2 0 10.79-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 141 49.70 65.04 26.93 49.61 64.43 26.15 49.93 67.40 26.03 50.33 68.56 26.18 50.47 66.29 26.94 51.92 66.00 26.61 2 0 11.37-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 142 49.06 67.06 25.09 48.87 66.08 25.03 47.02 68.31 24.71 46.16 67.44 24.55 48.44 68.08 24.24 48.45 67.64 22.77 2 0 12.91-999 ?-999 ?-999 ? NA NA A 1 mPRO.A 143 46.75 69.47 25.32 47.48 70.17 25.33 44.36 69.67 24.82 44.63 70.07 23.69 45.42 69.61 25.90 45.50 70.96 26.64 3 0 16.11-999 ?-999 ?-999 ? NA NA A 1 mALA.A 144 43.16 69.23 25.17 43.09 68.90 26.11 41.37 70.60 24.25 40.76 71.00 23.27 42.05 69.23 24.24 41.05 68.15 24.64 2 0 17.67-999 ?-999 ?-999 ? NA NA A 1 mTYR^A 145 41.50 71.31 25.37 42.04 70.85 26.07 41.66 73.48 26.55 41.95 73.05 27.67 40.89 72.63 25.54 39.42 72.52 25.96 3 0 21.10-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 146 41.98 74.70 26.14 41.64 74.92 25.22 41.95 76.92 27.17 41.57 77.59 26.20 42.75 75.64 26.95 44.06 75.98 26.25 3 0 22.67-999 ?-999 ?-999 ? NA NA A 1 mLEU.A 147 41.69 77.24 28.43 42.04 76.59 29.10 41.78 79.68 28.41 42.93 79.79 28.81 40.95 78.45 28.77 40.65 78.48 30.26 3 0 26.35-999 ?-999 ?-999 ? NA NA A 1 mARG.A 148 41.20 80.60 27.65 40.28 80.37 27.35 41.42 83.00 28.21 40.33 82.95 28.79 41.89 81.85 27.32 41.68 82.19 25.85 2 0 28.45-999 ?-999 ?-999 ? NA NA A 1 mGLU.A 149 42.26 84.04 28.32 43.12 83.91 27.83 41.33 86.33 28.21 40.74 87.28 28.72 41.94 85.24 29.09 43.19 85.82 29.76 2 0 31.80-999 ?-999 ?-999 ? NA NA A 1 mASP.A 150 41.47 86.18 26.90 41.93 85.33 26.63 39.80 86.69 25.12 39.61 87.11 23.98 40.99 87.18 25.95 42.14 87.62 25.03 2 0 33.38-999 ?-999 ?-999 ? NA NA A 1 mGLY.A 151 39.01 85.79 25.69 39.34 85.46 26.57 36.62 85.93 25.84 36.67 87.09 26.25 37.78 85.34 25.08-999.99-999.99-999.99 1 0 33.12-999 ?-999 ?-999 ? NA NA A 1 mSER~A 152 35.57 85.14 26.06 35.62 84.24 25.63 34.94 85.87 28.29 35.93 85.29 28.73 34.45 85.60 26.87 33.35 84.54 26.89 2 0 35.34-999 ?-999 ?-999 ? NA NA A 1 mGLN~A 153 34.24 86.75 29.00 33.47 87.17 28.51 34.37 85.79 31.24 35.10 85.54 32.21 34.58 87.04 30.39 33.75 88.22 30.93 2 0 37.09-999 ?-999 ?-999 ? NA NA A 1 mGLY~A 154 33.36 85.00 30.88 32.83 85.32 30.10 34.30 82.83 31.55 34.67 82.17 32.55 33.10 83.76 31.59-999.99-999.99-999.99 1 0 35.67-999 ?-999 ?-999 ? NA NA A 1 mGLU~A 155 34.93 82.76 30.38 34.56 83.35 29.66 37.24 82.44 31.01 37.97 81.70 31.68 36.07 81.87 30.22 36.41 81.69 28.74 2 0 32.12-999 ?-999 ?-999 ? NA NA A 1 mALA~A 156 37.41 83.75 30.96 36.79 84.24 30.34 38.24 84.03 33.23 39.21 83.72 33.93 38.43 84.40 31.76 38.37 85.91 31.58 2 0 33.32-999 ?-999 ?-999 ? NA NA A 1 mMETA 157 36.99 84.02 33.69 36.29 84.21 33.00 36.92 82.28 35.46 37.34 81.98 36.57 36.70 83.74 35.09 35.28 84.19 35.49 2 0 34.78-999 ?-999 ?-999 ? NA NA A 1 mALA~A 158 36.63 81.38 34.53 36.21 81.74 33.70 38.41 79.78 35.00 38.82 79.06 35.91 36.92 79.97 34.77 36.44 79.12 33.60 2 0 31.72-999 ?-999 ?-999 ? NA NA A 1 mLYS~A 159 39.22 80.41 34.17 38.77 80.95 33.46 41.08 80.73 35.71 41.85 80.05 36.38 40.67 80.30 34.31 41.37 81.16 33.25 2 0 29.86-999 ?-999 ?-999 ? NA NA A 1 mLYS~A 160 40.54 81.85 36.17 39.88 82.28 35.55 40.34 81.61 38.66 41.02 81.44 39.66 40.91 82.39 37.46 40.50 83.86 37.54 2 0 32.80-999 ?-999 ?-999 ? NA NA A 1 mLEU~A 161 39.12 81.10 38.54 38.73 81.17 37.62 38.28 78.98 39.64 37.90 78.39 40.65 38.42 80.50 39.67 37.01 81.09 39.78 3 0 33.63-999 ?-999 ?-999 ? NA NA A 1 mALA~A 162 38.54 78.36 38.49 39.02 78.93 37.82 38.38 76.05 39.45 39.52 75.86 39.89 38.15 76.97 38.26 38.83 76.42 37.01 2 0 30.62-999 ?-999 ?-999 ? NA NA A 1 mLYS.A 163 37.29 75.47 39.95 36.44 75.77 39.52 37.15 73.09 40.45 36.18 72.40 40.76 37.33 74.50 41.03 36.22 74.78 42.05 2 0 31.14-999 ?-999 ?-999 ? NA NA A 1 mGLY.A 164 38.10 72.68 39.61 38.87 73.30 39.50 36.92 71.47 37.83 36.42 72.54 37.51 37.99 71.41 38.91-999.99-999.99-999.99 1 0 27.78-999 ?-999 ?-999 ? NA NA A 1 mILE.A 165 36.56 70.31 37.27 37.09 69.52 37.59 34.50 69.20 36.69 34.78 68.36 37.54 35.49 70.25 36.29 35.99 69.87 34.89 3 0 27.32-999 ?-999 ?-999 ? NA NA A 1 mGLU^A 166 33.33 69.25 36.08 33.22 70.02 35.46 31.77 67.87 34.96 31.35 68.73 34.20 32.32 68.25 36.32 31.23 68.83 37.21 2 0 28.79-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 167 31.80 66.59 34.65 32.20 65.99 35.34 29.79 65.79 33.51 29.40 64.99 34.36 31.28 66.12 33.37 32.04 64.89 32.87 3 0 27.50-999 ?-999 ?-999 ? NA NA A 1 mLYS^A 168 28.97 66.44 32.69 29.44 67.11 32.11 27.21 65.71 31.26 28.02 65.86 30.35 27.54 66.21 32.66 26.76 67.51 32.91 2 0 30.49-999 ?-999 ?-999 ? NA NA A 1 mPRO.A 169 26.03 65.11 31.09 25.50 64.95 31.93 25.69 65.89 28.79 25.11 66.93 29.07 25.58 64.72 29.75 24.11 64.36 29.97 3 0 30.98-999 ?-999 ?-999 ? NA NA A 1 mGLY.A 170 26.44 65.75 27.70 26.94 64.88 27.66 27.52 67.94 26.82 27.69 68.74 25.89 26.53 66.78 26.68-999.99-999.99-999.99 1 0 30.06-999 ?-999 ?-999 ? NA NA A 1 mGLU^A 171 28.17 68.07 27.97 28.05 67.32 28.62 29.90 69.13 29.42 29.64 68.33 30.32 29.00 69.25 28.20 28.10 70.49 28.34 2 0 29.04-999 ?-999 ?-999 ? NA NA A 1 mILE^A 172 30.96 69.93 29.46 31.08 70.50 28.64 31.67 71.25 31.39 31.79 72.33 30.85 31.86 69.96 30.61 33.33 69.78 30.19 3 0 27.55-999 ?-999 ?-999 ? NA NA A 1 mVAL^A 173 31.34 71.12 32.67 31.27 70.18 33.00 32.31 72.58 34.39 32.88 71.69 35.01 31.12 72.29 33.49 29.85 72.15 34.34 3 0 30.30-999 ?-999 ?-999 ? NA NA A 1 mILE^A 174 32.69 73.86 34.44 32.17 74.46 33.82 33.14 75.24 36.35 32.78 76.37 36.05 33.75 74.32 35.30 34.81 75.07 34.49 3 0 30.22-999 ?-999 ?-999 ? NA NA A 1 mPRO^A 175 33.01 74.75 37.59 33.38 73.82 37.72 33.31 76.62 39.14 34.52 76.44 39.14 32.38 75.52 38.66 32.18 74.49 39.79 3 0 33.42-999 ?-999 ?-999 ? NA NA A 1 mPHE.A 176 32.74 77.76 39.53 31.76 77.81 39.39 33.55 78.61 41.62 34.39 79.16 42.33 33.54 78.82 40.13 32.95 80.19 39.80 3 0 35.37-999 ?-999 ?-999 ? NA NA A 1 mTHR.A 177 32.61 77.79 42.07 32.07 77.36 41.36 32.61 76.07 43.81 33.37 75.73 44.72 32.40 77.54 43.49 30.98 77.95 43.90 2 0 37.15-999 ?-999 ?-999 ? NA NA A 1 mHIS.B 6 36.40 94.04 29.73 36.16 93.91 28.77 35.94 95.40 31.71 36.46 96.16 32.53 36.74 94.24 31.13 38.24 94.53 31.28 3 0 42.34-999 ?-999 ?-999 ? NA NA A 1 mHIS.B 7 34.69 95.54 31.28 34.37 94.80 30.69 33.25 96.56 33.05 33.32 97.49 33.85 33.89 96.70 31.66 32.84 97.03 30.59 3 0 39.18-999 ?-999 ?-999 ? NA NA B 2 mHIS.B 8 32.63 95.42 33.32 32.60 94.77 32.56 32.62 93.89 35.27 32.47 92.80 34.72 32.06 95.17 34.64 30.53 95.13 34.59 3 0 39.19-999 ?-999 ?-999 ? NA NA B 2 mSER~B 9 33.27 94.04 36.41 33.28 94.97 36.77 32.89 91.83 37.42 31.69 92.09 37.49 33.92 92.90 37.06 34.67 93.34 38.32 2 0 42.60-999 ?-999 ?-999 ? NA NA B 2 mHIS~B 10 33.39 90.62 37.64 34.38 90.57 37.50 31.80 89.88 39.30 30.59 89.67 39.41 32.58 89.48 38.04 33.51 88.29 38.31 3 0 42.44-999 ?-999 ?-999 ? NA NA A 1 mMETB 11 32.53 90.48 40.24 33.48 90.60 39.98 30.83 91.89 41.31 29.75 91.74 41.87 31.99 90.92 41.51 33.10 91.61 42.29 2 0 43.93-999 ?-999 ?-999 ? NA NA B 2 mASN~B 12 31.08 92.92 40.50 32.03 92.99 40.20 28.77 93.08 39.61 27.65 93.33 40.07 30.02 93.84 40.11 30.55 94.80 39.04 2 0 40.36-999 ?-999 ?-999 ? NA NA B 2 mGLN~B 13 28.97 92.15 38.69 29.92 91.99 38.45 27.14 90.48 39.07 25.99 90.08 38.84 27.82 91.43 38.10 28.22 90.68 36.83 2 0 39.18-999 ?-999 ?-999 ? NA NA B 2 mLEU~B 14 27.84 90.09 40.14 28.78 90.44 40.17 26.34 90.00 42.08 25.57 89.41 42.85 27.26 89.22 41.15 28.35 88.55 41.98 3 0 41.42-999 ?-999 ?-999 ? NA NA B 2 mTHR~B 15 26.42 91.32 42.03 26.99 91.68 41.29 24.73 93.18 42.40 23.90 93.74 43.12 25.69 92.14 42.99 26.67 92.85 43.92 2 0 39.65-999 ?-999 ?-999 ? NA NA B 2 mGLN^B 16 24.85 93.45 41.11 25.59 92.98 40.64 23.87 94.10 38.98 24.73 93.42 38.43 23.93 94.38 40.47 24.35 95.83 40.72 2 0 35.95-999 ?-999 ?-999 ? NA NA B 2 mTYR^B 17 22.82 94.59 38.34 22.16 95.05 38.93 22.81 95.87 36.31 22.09 96.77 36.70 22.67 94.47 36.91 21.29 93.89 36.59 3 0 33.33-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 18 23.73 96.05 35.37 24.19 95.21 35.07 23.55 97.49 33.40 23.83 96.62 32.59 24.02 97.37 34.85 25.51 97.66 34.95 2 0 31.83-999 ?-999 ?-999 ? NA NA B 2 mILE^B 19 22.82 98.56 33.09 22.62 99.16 33.86 23.10 99.99 31.16 22.98 101.10 31.68 22.36 98.79 31.72 20.86 99.06 31.69 3 0 28.65-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 20 23.88 99.77 30.09 23.82 98.85 29.72 24.06 101.60 28.43 22.98 101.25 27.97 24.73 100.82 29.54 26.02 100.24 28.93 2 0 28.93-999 ?-999 ?-999 ? NA NA B 2 mGLU~B 21 24.71 102.66 27.98 25.61 102.82 28.40 23.77 102.68 25.68 22.69 102.83 25.11 24.12 103.49 26.93 25.02 104.68 26.62 2 0 26.69-999 ?-999 ?-999 ? NA NA B 2 mGLN~B 22 24.68 101.80 25.26 25.50 101.74 25.83 23.27 100.07 24.23 22.50 99.80 23.30 24.45 101.02 24.05 25.73 100.27 23.67 2 0 27.65-999 ?-999 ?-999 ? NA NA B 2 mGLU~B 23 23.11 99.55 25.43 23.81 99.80 26.10 20.65 99.46 25.60 19.67 98.98 25.03 21.97 98.68 25.69 22.13 98.00 27.05 2 0 26.91-999 ?-999 ?-999 ? NA NA B 2 mILE~B 24 20.61 100.67 26.14 21.43 100.95 26.64 19.18 101.71 24.47 18.07 101.56 23.96 19.41 101.49 25.96 19.51 102.85 26.67 3 0 23.32-999 ?-999 ?-999 ? NA NA B 2 mASN~B 25 20.26 102.09 23.77 21.09 102.18 24.31 19.56 101.16 21.59 18.59 101.33 20.85 20.19 102.34 22.33 21.58 102.66 21.74 2 0 23.20-999 ?-999 ?-999 ? NA NA B 2 mGLN~B 26 20.10 99.96 21.79 20.87 99.96 22.44 18.15 98.48 21.43 17.37 98.08 20.56 19.60 98.76 21.11 20.45 97.53 21.45 2 0 24.69-999 ?-999 ?-999 ? NA NA B 2 mSER~B 27 17.79 98.67 22.70 18.52 98.99 23.31 15.44 99.44 22.54 14.33 99.09 22.17 16.42 98.44 23.14 16.33 98.49 24.67 2 0 22.49-999 ?-999 ?-999 ? NA NA B 2 mLEU~B 28 15.83 100.71 22.47 16.74 100.90 22.83 14.74 101.42 20.41 13.63 101.55 19.89 14.93 101.71 21.90 15.44 103.13 22.12 3 0 19.19-999 ?-999 ?-999 ? NA NA B 2 mALA~B 29 15.81 101.01 19.73 16.65 100.94 20.27 14.67 99.61 18.03 14.06 99.58 16.96 15.72 100.69 18.31 17.07 100.27 17.77 2 0 20.75-999 ?-999 ?-999 ? NA NA B 2 mLYS~B 30 14.47 98.72 18.99 14.98 98.89 19.83 12.11 98.02 18.61 11.31 97.29 18.02 13.57 97.59 18.81 13.68 96.64 20.00 2 0 21.33-999 ?-999 ?-999 ? NA NA B 2 mHIS.B 31 11.76 99.20 19.11 12.52 99.73 19.49 9.91 100.25 17.77 10.72 100.75 16.98 10.37 99.65 19.10 10.13 100.66 20.23 3 0 17.73-999 ?-999 ?-999 ? NA NA B 2 mASN.B 32 8.60 100.18 17.53 8.08 99.61 18.17 8.26 102.37 16.58 8.02 102.94 17.65 8.01 100.88 16.41 6.51 100.58 16.29 2 0 16.13-999 ?-999 ?-999 ? NA NA B 2 mASN.B 33 8.78 103.00 15.53 8.87 102.43 14.71 8.07 105.29 16.17 6.88 105.10 15.90 9.17 104.39 15.61 9.61 104.91 14.24 2 0 14.53-999 ?-999 ?-999 ? NA NA B 2 mPHE^B 34 8.49 106.24 16.99 9.43 106.12 17.32 7.20 108.00 16.04 8.01 108.43 15.23 7.66 107.36 17.35 8.48 108.33 18.22 3 0 10.96-999 ?-999 ?-999 ? NA NA B 2 mSER^B 35 5.89 108.01 15.82 5.34 107.62 16.56 4.01 109.25 14.96 3.04 108.59 15.32 5.31 108.56 14.59 5.06 107.44 13.57 2 0 10.42-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 36 4.01 110.59 14.93 4.82 111.00 14.51 2.63 112.64 14.70 3.54 113.21 14.07 2.89 111.35 15.46 3.12 111.72 16.93 2 0 7.45-999 ?-999 ?-999 ? NA NA B 2 mASP^B 37 1.39 113.11 14.77 0.73 112.48 15.17 1.32 115.39 15.41 1.07 115.07 16.56 1.04 114.43 14.28 -0.43 114.49 13.95 2 0 7.72-999 ?-999 ?-999 ? NA NA B 2 mILE^B 38 1.84 116.57 15.09 2.08 116.68 14.13 1.51 118.93 15.59 1.60 119.19 14.39 2.01 117.58 16.11 3.47 117.71 16.58 3 0 7.22-999 ?-999 ?-999 ? NA NA B 2 mGLY^B 39 0.96 119.75 16.48 0.83 119.36 17.39 -0.88 121.34 15.85 -1.75 120.61 16.34 0.59 121.11 16.14-999.99-999.99-999.99 1 0 9.36-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 40 -1.13 122.35 15.03 -0.33 122.67 14.54 -2.87 122.83 13.40 -2.46 123.67 12.59 -2.46 122.92 14.86 -2.46 124.40 15.23 3 0 11.82-999 ?-999 ?-999 ? NA NA B 2 mPRO.B 41 -3.70 121.84 13.06 -3.96 121.25 13.83 -4.78 122.92 11.16 -5.57 123.54 11.85 -4.18 121.64 11.69 -5.29 120.59 11.87 3 0 13.56-999 ?-999 ?-999 ? NA NA B 2 mGLY.B 42 -4.38 123.32 9.96 -3.71 122.72 9.52 -4.13 125.78 9.72 -4.46 126.89 9.27 -4.90 124.53 9.34-999.99-999.99-999.99 1 0 17.26-999 ?-999 ?-999 ? NA NA B 2 mVAL.B 43 -3.11 125.63 10.56 -2.99 124.70 10.92 -0.80 126.41 10.72 -0.13 126.99 9.89 -2.27 126.76 10.91 -2.47 127.24 12.36 3 0 17.18-999 ?-999 ?-999 ? NA NA B 2 mALA^B 44 -0.32 125.48 11.53 -0.98 125.14 12.20 1.08 123.65 12.10 0.90 123.53 13.31 1.03 125.00 11.43 2.01 125.99 12.08 2 0 15.40-999 ?-999 ?-999 ? NA NA B 2 mASP^B 45 1.33 122.62 11.31 1.47 122.82 10.35 2.34 120.44 11.10 2.81 120.85 10.05 1.39 121.30 11.90 -0.01 120.68 11.98 2 0 12.61-999 ?-999 ?-999 ? NA NA B 2 mALA^B 46 2.63 119.26 11.63 2.15 119.04 12.48 3.34 116.95 11.40 2.89 116.67 12.51 3.58 118.37 10.98 5.00 118.77 11.35 2 0 12.38-999 ?-999 ?-999 ? NA NA B 2 mHIS^B 47 3.64 116.03 10.51 3.76 116.34 9.56 5.28 114.41 11.14 6.08 114.70 10.26 3.79 114.66 10.94 3.20 113.67 9.94 3 0 11.63-999 ?-999 ?-999 ? NA NA B 2 mILE^B 48 5.65 113.90 12.31 4.90 113.70 12.94 7.36 112.21 12.92 6.64 111.55 13.66 7.06 113.67 12.60 7.60 114.58 13.73 3 0 11.68-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 49 8.45 111.72 12.33 8.92 112.37 11.74 10.28 110.43 13.11 11.15 111.10 12.56 8.89 110.36 12.55 8.89 109.54 11.24 3 0 13.34-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 50 10.48 109.76 14.24 9.70 109.20 14.53 12.45 108.52 14.85 11.89 107.47 15.16 11.72 109.85 14.96 11.43 110.15 16.42 3 0 14.17-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 51 13.69 108.57 14.38 14.00 109.48 14.13 15.90 107.63 14.78 16.31 108.78 14.94 14.49 107.37 14.26 14.61 106.93 12.79 2 0 17.58-999 ?-999 ?-999 ? NA NA B 2 mASN^B 52 16.62 106.56 15.07 16.11 105.70 15.11 18.38 107.22 16.69 19.39 107.88 16.86 18.05 106.67 15.31 18.66 107.58 14.23 2 0 20.48-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 53 17.54 106.94 17.68 16.77 106.35 17.43 19.09 107.00 19.62 19.40 105.81 19.59 17.77 107.48 19.02 16.61 107.12 19.94 3 0 19.06-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 54 19.86 107.92 20.17 19.49 108.85 20.13 21.22 108.19 22.19 20.97 109.38 22.37 21.15 107.60 20.79 22.29 108.15 19.95 2 0 22.05-999 ?-999 ?-999 ? NA NA B 2 mSER^B 55 21.55 107.38 23.19 21.91 106.49 22.91 22.67 108.25 25.30 23.77 107.80 25.00 21.39 107.81 24.58 20.67 106.73 25.41 2 0 22.36-999 ?-999 ?-999 ? NA NA B 2 mGLN^B 56 22.49 109.14 26.27 21.55 109.47 26.35 23.07 109.55 28.57 22.19 110.30 28.94 23.57 109.60 27.12 23.99 111.01 26.74 2 0 24.50-999 ?-999 ?-999 ? NA NA B 2 mILE^B 57 23.64 108.66 29.38 24.43 108.18 28.99 23.93 109.16 31.78 25.10 108.87 31.97 23.13 108.44 30.72 23.12 106.94 31.05 3 0 25.31-999 ?-999 ?-999 ? NA NA B 2 mGLY.B 58 23.27 110.08 32.48 22.35 110.29 32.14 25.15 111.46 33.35 26.03 111.55 34.21 23.86 110.71 33.65-999.99-999.99-999.99 1 0 26.77-999 ?-999 ?-999 ? NA NA B 2 mARG.B 59 25.27 112.00 32.14 24.46 111.91 31.56 26.51 114.13 32.17 27.57 114.68 32.47 26.50 112.68 31.74 26.70 112.59 30.23 2 0 28.29-999 ?-999 ?-999 ? NA NA B 2 mGLU.B 60 25.33 114.74 32.19 24.56 114.17 31.93 24.57 116.23 33.95 25.28 116.22 34.95 25.20 116.14 32.57 24.41 116.91 31.51 2 0 27.47-999 ?-999 ?-999 ? NA NA B 2 mGLU.B 61 23.25 116.30 34.03 22.77 116.47 33.17 22.72 114.65 35.72 22.33 113.78 34.95 22.62 116.13 35.33 21.16 116.58 35.29 2 0 26.41-999 ?-999 ?-999 ? NA NA B 2 mPRO.B 62 23.23 114.38 36.93 23.38 115.19 37.49 22.38 112.03 37.24 22.59 110.84 36.96 23.54 113.01 37.38 23.87 113.21 38.87 3 0 28.19-999 ?-999 ?-999 ? NA NA B 2 mASN.B 63 21.16 112.51 37.42 21.11 113.51 37.50 19.19 111.59 36.20 18.15 110.95 36.13 20.01 111.63 37.48 19.11 112.01 38.66 2 0 25.45-999 ?-999 ?-999 ? NA NA B 2 mLYS.B 64 19.64 112.29 35.17 20.50 112.78 35.32 19.56 111.61 32.78 20.75 111.30 32.83 18.87 112.29 33.94 18.43 113.72 33.58 2 0 22.43-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 65 18.78 111.37 31.73 17.84 111.67 31.86 18.96 111.69 29.35 17.89 112.31 29.31 19.26 110.75 30.51 18.52 109.41 30.27 3 0 21.31-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 66 19.89 111.84 28.42 20.79 111.44 28.61 19.55 111.61 26.05 20.19 110.55 26.11 19.54 112.56 27.21 20.48 113.74 26.92 2 0 20.29-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 67 18.81 111.97 25.01 18.34 112.84 25.15 18.98 112.13 22.63 18.53 113.28 22.63 18.70 111.19 23.79 17.29 110.66 23.62 3 0 18.97-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 68 19.73 111.64 21.65 20.16 110.77 21.85 19.23 111.55 19.29 19.31 110.32 19.28 19.89 112.37 20.39 21.36 112.62 20.07 2 0 19.99-999 ?-999 ?-999 ? NA NA B 2 mGLY^B 69 18.56 112.22 18.36 18.65 113.22 18.42 17.60 112.25 16.04 17.82 113.46 15.94 17.78 111.53 17.36-999.99-999.99-999.99 1 0 18.48-999 ?-999 ?-999 ? NA NA B 2 mASP^B 70 17.22 111.51 15.01 17.13 110.53 15.22 15.44 112.16 13.55 14.72 111.25 13.97 16.94 112.09 13.71 17.55 111.23 12.60 2 0 18.89-999 ?-999 ?-999 ? NA NA B 2 mALA^B 71 14.96 113.25 12.97 15.64 113.94 12.72 13.27 113.69 11.27 14.01 114.45 10.64 13.54 113.37 12.72 12.92 114.43 13.62 2 0 16.36-999 ?-999 ?-999 ? NA NA B 2 mASN^B 72 12.23 113.07 10.72 11.83 112.35 11.29 10.36 114.05 9.58 9.52 113.54 10.32 11.73 113.42 9.41 11.65 112.21 8.49 2 0 17.14-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 73 10.15 115.17 8.90 10.89 115.43 8.28 8.31 116.29 7.72 9.00 116.67 6.78 8.92 115.94 9.06 9.20 117.23 9.82 3 0 15.79-999 ?-999 ?-999 ? NA NA B 2 mASP^B 74 6.99 116.13 7.64 6.59 115.59 8.39 5.51 117.87 7.24 4.64 117.65 8.09 6.22 116.70 6.56 5.22 115.68 6.04 2 0 16.81-999 ?-999 ?-999 ? NA NA B 2 mMETB 75 5.90 119.09 6.89 6.53 119.12 6.12 4.43 121.02 6.76 4.62 121.16 5.55 5.43 120.29 7.60 6.61 121.22 7.93 2 0 16.63-999 ?-999 ?-999 ? NA NA B 2 mASN^B 76 3.35 121.47 7.38 3.28 121.21 8.34 2.28 123.66 7.35 2.16 123.73 8.57 2.37 122.30 6.68 0.99 121.64 6.70 2 0 17.61-999 ?-999 ?-999 ? NA NA B 2 mSER^B 77 2.38 124.72 6.54 2.61 124.48 5.60 1.12 126.74 6.13 0.73 126.17 5.12 2.19 126.10 7.00 3.49 126.91 6.90 2 0 19.47-999 ?-999 ?-999 ? NA NA B 2 mLEU.B 78 0.67 127.93 6.50 1.17 128.35 7.25 -0.52 128.40 4.29 -1.50 127.90 3.73 -0.47 128.55 5.82 -0.61 130.03 6.23 3 0 21.86-999 ?-999 ?-999 ? NA NA B 2 mPHE.B 79 0.53 128.83 3.62 1.31 129.09 4.20 1.58 128.02 1.52 1.99 128.24 0.39 0.53 128.92 2.16 0.77 130.36 1.76 3 0 24.90-999 ?-999 ?-999 ? NA NA B 2 mGLY^B 80 2.00 126.99 2.26 1.59 126.91 3.16 3.33 124.92 2.65 3.25 125.03 3.87 3.00 126.08 1.74-999.99-999.99-999.99 1 0 23.82-999 ?-999 ?-999 ? NA NA B 2 mSER^B 81 3.68 123.79 2.05 3.60 123.81 1.05 5.62 122.40 2.49 6.12 122.85 1.47 4.16 122.64 2.81 3.33 121.39 2.48 2 0 21.46-999 ?-999 ?-999 ? NA NA B 2 mGLN^B 82 6.32 121.69 3.37 5.80 121.28 4.11 8.28 120.31 3.90 7.92 120.05 5.05 7.76 121.56 3.20 8.45 122.82 3.72 2 0 21.70-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 83 9.09 119.52 3.20 9.18 119.77 2.24 11.01 118.90 4.53 11.76 119.70 3.98 9.77 118.39 3.83 10.19 117.34 2.80 2 0 21.06-999 ?-999 ?-999 ? NA NA B 2 mALA^B 84 11.23 118.44 5.76 10.57 117.76 6.08 12.95 117.80 7.35 12.32 116.77 7.59 12.35 118.93 6.54 11.90 120.05 7.46 2 0 20.38-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 85 14.20 117.98 7.75 14.67 118.77 7.36 15.20 117.87 9.90 15.20 119.10 9.86 14.81 117.06 8.69 16.06 116.36 8.12 2 0 20.12-999 ?-999 ?-999 ? NA NA B 2 mMETB 86 15.52 117.17 10.98 15.53 116.18 10.86 16.75 116.96 13.03 16.57 115.75 13.07 15.82 117.84 12.22 14.51 118.03 12.97 2 0 18.99-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 87 17.74 117.58 13.67 17.87 118.53 13.41 18.06 117.34 16.04 18.06 118.54 16.33 18.54 116.89 14.66 20.01 117.22 14.48 2 0 20.15-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 88 17.65 116.38 16.87 17.76 115.46 16.50 17.97 116.22 19.34 18.72 115.25 19.24 17.08 116.66 18.19 15.77 115.91 18.36 3 0 17.72-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 89 17.85 116.94 20.45 17.40 117.83 20.32 17.20 116.55 22.74 16.56 117.60 22.88 18.34 116.46 21.73 19.54 117.27 22.20 2 0 18.54-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 90 16.96 115.43 23.42 17.61 114.69 23.25 16.41 114.97 25.72 17.53 114.48 25.85 15.86 115.29 24.35 14.96 114.15 23.90 3 0 16.12-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 91 15.64 115.27 26.76 14.77 115.70 26.54 14.92 114.37 28.88 13.78 114.78 28.68 16.09 114.94 28.10 16.66 116.18 28.79 2 0 17.29-999 ?-999 ?-999 ? NA NA B 2 mALA^B 92 15.21 113.41 29.76 16.19 113.25 29.88 14.67 112.15 31.81 15.87 112.07 32.05 14.17 112.69 30.48 13.64 111.55 29.62 2 0 16.60-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 93 13.73 111.76 32.66 12.80 111.89 32.31 13.70 109.72 33.92 12.55 109.35 33.79 14.02 111.20 33.97 13.14 111.86 35.03 3 0 18.67-999 ?-999 ?-999 ? NA NA B 2 mPRO^B 94 14.73 108.86 34.02 15.64 109.27 34.08 13.77 107.06 35.33 14.26 107.47 36.38 14.44 107.43 34.02 15.82 106.76 33.99 3 0 19.88-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 95 12.68 106.31 35.28 12.35 106.10 34.36 11.77 104.37 36.37 11.41 103.88 35.30 12.03 105.85 36.49 10.68 106.54 36.74 3 0 20.50-999 ?-999 ?-999 ? NA NA B 2 mPHE^B 96 11.94 103.65 37.47 12.23 104.17 38.27 10.27 101.92 37.87 9.78 102.42 38.88 11.71 102.22 37.47 12.69 101.52 38.42 3 0 22.64-999 ?-999 ?-999 ? NA NA B 2 mASP^B 97 9.60 101.09 37.08 10.08 100.85 36.23 8.47 99.21 38.06 8.80 98.25 37.35 8.29 100.59 37.44 7.38 100.52 36.21 2 0 21.99-999 ?-999 ?-999 ? NA NA B 2 mLYS.B 98 8.29 99.13 39.37 8.06 100.00 39.81 7.49 96.79 39.55 7.89 95.64 39.34 8.43 97.86 40.09 8.17 98.08 41.59 2 0 25.58-999 ?-999 ?-999 ? NA NA B 2 mGLU.B 99 6.25 97.14 39.30 6.04 98.11 39.45 5.70 95.54 37.51 5.51 94.35 37.28 5.29 96.15 38.84 3.88 96.73 38.76 2 0 25.00-999 ?-999 ?-999 ? NA NA B 2 mLYS.B 100 6.30 96.35 36.64 6.52 97.26 36.98 8.01 95.42 35.07 8.30 94.78 34.06 6.58 95.89 35.29 6.24 96.99 34.28 2 0 23.27-999 ?-999 ?-999 ? NA NA B 2 mGLY.B 101 8.90 95.72 36.01 8.53 96.17 36.82 10.81 96.12 34.58 11.49 95.52 33.73 10.31 95.41 35.83-999.99-999.99-999.99 1 0 25.23-999 ?-999 ?-999 ? NA NA B 2 mALA^B 102 10.44 97.39 34.46 9.94 97.74 35.25 11.21 99.56 33.70 10.80 100.08 34.74 10.75 98.18 33.28 9.52 98.30 32.38 2 0 22.08-999 ?-999 ?-999 ? NA NA B 2 mILE^B 103 12.06 100.15 32.87 12.37 99.57 32.12 11.81 102.38 32.02 11.85 102.08 30.82 12.50 101.52 33.06 14.00 101.64 32.83 3 0 20.75-999 ?-999 ?-999 ? NA NA B 2 mPHE^B 104 11.15 103.44 32.48 11.11 103.51 33.48 11.34 105.72 31.55 11.95 106.10 32.56 10.55 104.41 31.57 9.10 104.69 31.96 3 0 17.09-999 ?-999 ?-999 ? NA NA B 2 mLEU^B 105 11.32 106.40 30.42 10.82 105.96 29.67 10.92 108.75 30.37 10.30 109.05 29.37 12.00 107.69 30.29 12.76 107.79 28.97 3 0 15.85-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 106 10.68 109.28 31.57 11.37 109.04 32.26 9.85 111.61 31.72 11.02 112.00 31.84 9.52 110.14 31.85 9.00 109.89 33.28 2 0 14.24-999 ?-999 ?-999 ? NA NA B 2 mGLU^B 107 8.83 112.43 31.50 7.94 111.98 31.43 9.92 114.22 30.18 10.70 115.17 30.26 9.03 113.87 31.36 9.68 114.45 32.62 2 0 13.08-999 ?-999 ?-999 ? NA NA B 2 mMETB 108 9.82 113.45 29.11 9.13 112.73 29.19 10.38 115.05 27.39 9.22 115.44 27.20 10.63 113.65 27.92 10.26 112.59 26.88 2 0 12.22-999 ?-999 ?-999 ? NA NA B 2 mGLU^B 109 11.45 115.81 27.15 12.31 115.40 27.43 12.52 117.48 25.64 13.64 116.99 25.84 11.33 117.13 26.54 11.16 118.22 27.60 2 0 12.70-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 110 12.26 118.34 24.67 11.30 118.63 24.62 14.20 119.83 24.43 13.77 120.81 25.04 13.27 118.83 23.76 12.65 119.47 22.51 3 0 14.33-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 111 15.49 119.59 24.31 15.70 118.75 23.80 17.10 121.32 23.76 17.27 122.52 23.91 16.50 120.47 24.87 17.62 119.66 25.56 3 0 18.06-999 ?-999 ?-999 ? NA NA B 2 mASP^B 112 17.39 120.68 22.63 17.20 119.69 22.67 17.25 120.81 20.20 16.84 119.65 20.15 17.92 121.35 21.45 19.45 121.15 21.33 2 0 19.47-999 ?-999 ?-999 ? NA NA B 2 mALA^B 113 17.11 121.66 19.20 17.40 122.60 19.40 17.10 122.17 16.83 17.16 123.39 17.01 16.58 121.24 17.92 15.06 121.23 17.95 2 0 18.62-999 ?-999 ?-999 ? NA NA B 2 mTHR^B 114 17.53 121.59 15.71 17.56 120.59 15.76 17.25 121.73 13.33 17.30 120.52 13.15 17.90 122.36 14.54 19.43 122.43 14.36 2 0 21.18-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 115 16.61 122.56 12.51 16.69 123.53 12.75 16.57 122.43 10.07 17.21 123.48 9.98 15.87 122.05 11.37 14.44 122.63 11.35 3 0 20.77-999 ?-999 ?-999 ? NA NA B 2 mGLN^B 116 16.44 121.56 9.07 16.09 120.67 9.36 15.58 121.62 6.81 14.95 120.57 6.94 16.79 121.89 7.69 17.99 121.06 7.21 2 0 23.45-999 ?-999 ?-999 ? NA NA B 2 mPRO~B 117 15.24 122.55 5.90 14.41 122.29 5.41 15.78 124.80 6.72 14.74 124.83 7.37 15.93 123.81 5.59 15.18 124.33 4.36 3 0 24.92-999 ?-999 ?-999 ? NA NA B 2 mGLU~B 118 16.81 125.60 6.95 17.54 125.54 6.27 15.69 127.49 8.10 15.34 128.07 9.13 16.84 126.48 8.11 18.19 127.18 8.21 2 0 25.21-999 ?-999 ?-999 ? NA NA B 2 mLYS~B 119 15.08 127.69 6.93 15.44 127.18 6.16 12.77 128.16 7.70 11.92 128.97 8.07 13.97 128.63 6.86 13.56 128.91 5.41 2 0 25.34-999 ?-999 ?-999 ? NA NA B 2 mMETB 120 12.71 126.87 8.02 13.48 126.32 7.70 11.77 126.44 10.31 10.94 125.95 11.07 11.57 126.34 8.80 11.30 124.88 8.45 2 0 21.55-999 ?-999 ?-999 ? NA NA B 2 mGLN.B 121 12.86 127.06 10.75 13.40 127.52 10.04 12.13 127.74 13.02 11.85 127.34 14.14 13.19 127.04 12.17 14.56 127.66 12.43 2 0 21.10-999 ?-999 ?-999 ? NA NA B 2 mTHR.B 122 11.54 128.80 12.47 11.82 129.00 11.53 9.29 128.81 13.47 8.74 128.83 14.56 10.58 129.59 13.23 10.24 130.87 12.50 2 0 20.92-999 ?-999 ?-999 ? NA NA B 2 mVAL.B 123 8.81 128.14 12.44 9.31 128.28 11.58 7.97 126.19 13.57 7.17 125.89 14.46 7.66 127.27 12.56 7.35 126.62 11.20 3 0 18.13-999 ?-999 ?-999 ? NA NA B 2 mMETB 124 9.13 125.57 13.42 9.71 125.89 12.67 9.51 124.95 15.77 9.12 124.21 16.68 9.49 124.48 14.33 10.84 123.87 13.95 2 0 16.20-999 ?-999 ?-999 ? NA NA B 2 mGLN.B 125 9.97 126.17 15.99 10.29 126.66 15.18 8.58 126.76 17.93 8.38 126.46 19.10 10.00 126.71 17.34 10.64 128.10 17.35 2 0 16.99-999 ?-999 ?-999 ? NA NA B 2 mTHR.B 126 7.60 127.13 17.10 7.90 127.35 16.18 5.64 125.78 17.85 4.74 125.61 18.66 6.21 127.17 17.55 5.30 127.88 16.52 2 0 15.41-999 ?-999 ?-999 ? NA NA B 2 mLEU.B 127 6.20 124.77 17.20 6.99 125.02 16.64 6.31 122.67 18.50 5.84 121.60 18.88 5.69 123.42 17.32 5.92 122.65 16.01 3 0 12.11-999 ?-999 ?-999 ? NA NA B 2 mLEU.B 128 7.36 123.24 19.09 7.58 124.16 18.77 7.26 122.09 21.35 7.40 120.97 21.84 8.10 122.54 20.14 9.34 123.33 20.58 3 0 12.07-999 ?-999 ?-999 ? NA NA B 2 mPRO.B 129 6.38 122.96 21.86 6.38 123.88 21.46 4.60 121.34 22.53 4.26 120.50 23.36 5.51 122.51 22.95 4.62 123.73 23.23 3 0 10.40-999 ?-999 ?-999 ? NA NA B 2 mTYR.B 130 4.18 121.31 21.26 4.46 122.08 20.70 4.18 118.91 20.64 3.73 117.83 21.00 3.37 120.19 20.77 2.72 120.56 19.43 3 0 7.35-999 ?-999 ?-999 ? NA NA B 2 mLEU.B 131 5.39 119.05 20.13 5.61 119.97 19.80 6.59 117.38 21.48 6.55 116.17 21.70 6.30 117.92 20.07 7.59 118.30 19.35 3 0 7.77-999 ?-999 ?-999 ? NA NA B 2 mASN.B 132 6.84 118.27 22.43 6.86 119.22 22.13 5.93 116.97 24.35 6.17 115.95 25.00 7.05 117.84 23.81 7.27 119.02 24.77 2 0 8.37-999 ?-999 ?-999 ? NA NA B 2 mGLN.B 133 4.68 117.39 24.11 4.62 118.24 23.58 3.49 115.25 23.93 3.22 114.25 24.58 3.54 116.63 24.60 2.22 117.35 24.32 2 0 -5.30-999 ?-999 ?-999 ? NA NA B 2s mALA.B 134 3.75 115.20 22.63 3.96 116.08 22.21 4.77 112.98 22.47 4.52 111.79 22.67 3.70 113.92 21.92 3.86 114.14 20.45 2 0 3.70-999 ?-999 ?-999 ? NA NA B 2 mLEU.B 135 5.96 113.52 22.73 6.01 114.49 22.50 6.77 112.16 24.65 6.94 110.96 24.89 7.07 112.75 23.28 8.35 113.61 23.36 3 0 7.28-999 ?-999 ?-999 ? NA NA B 2 mARG.B 136 6.31 112.99 25.58 6.19 113.95 25.33 4.83 111.48 26.89 4.86 110.51 27.61 6.04 112.44 26.88 6.03 113.49 28.00 2 0 7.93-999 ?-999 ?-999 ? NA NA B 2 mASN.B 137 3.81 111.69 26.06 3.84 112.54 25.53 3.24 109.33 25.49 2.84 108.29 26.00 2.75 110.70 26.00 1.54 111.21 25.20 2 0 -5.80-999 ?-999 ?-999 ? NA NA B 2s mTYR.B 138 4.09 109.36 24.48 4.30 110.28 24.14 5.61 107.43 24.90 5.40 106.25 25.23 4.66 108.14 23.92 5.38 108.47 22.61 3 0 7.57-999 ?-999 ?-999 ? NA NA B 2 mPHE.B 139 6.64 108.13 25.38 6.69 109.07 25.05 7.09 107.22 27.73 7.69 106.44 28.47 7.61 107.54 26.31 8.88 108.38 26.37 3 0 10.77-999 ?-999 ?-999 ? NA NA B 2 mASN.B 140 5.97 107.80 28.11 5.60 108.48 27.47 4.71 106.06 29.30 4.47 105.41 30.31 5.36 107.44 29.38 4.30 108.47 29.79 2 0 11.16-999 ?-999 ?-999 ? NA NA B 2 mGLN.B 141 4.43 105.62 28.08 4.72 106.23 27.33 4.64 103.29 27.23 4.35 102.10 27.33 3.75 104.35 27.87 2.46 104.56 27.06 2 0 11.75-999 ?-999 ?-999 ? NA NA B 2 mGLN.B 142 5.71 103.71 26.57 5.82 104.71 26.57 7.97 102.70 26.66 8.85 103.56 26.51 6.64 102.79 25.92 6.89 103.25 24.49 2 0 13.43-999 ?-999 ?-999 ? NA NA B 2 mPRO.B 143 8.17 101.62 27.45 7.45 100.93 27.45 10.63 101.54 27.36 10.61 101.01 26.26 9.40 101.56 28.24 9.28 100.22 28.99 3 0 16.65-999 ?-999 ?-999 ? NA NA B 2 mALA.B 144 11.70 102.14 27.86 11.54 102.62 28.72 13.66 100.71 27.41 14.50 100.31 26.61 13.00 102.08 27.22 13.90 103.15 27.79 2 0 18.26-999 ?-999 ?-999 ? NA NA B 2 mTYR^B 145 13.30 100.02 28.48 12.56 100.42 29.02 13.10 97.93 29.76 12.59 98.45 30.76 13.96 98.76 28.81 15.34 99.01 29.43 3 0 21.62-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 146 12.94 96.66 29.43 13.41 96.39 28.59 13.00 94.51 30.61 13.59 93.86 29.75 12.15 95.73 30.23 10.92 95.27 29.47 3 0 23.28-999 ?-999 ?-999 ? NA NA B 2 mLEU.B 147 13.08 94.22 31.90 12.55 94.83 32.49 13.27 91.77 31.96 12.05 91.59 32.06 13.88 93.10 32.40 13.94 93.14 33.92 3 0 27.01-999 ?-999 ?-999 ? NA NA B 2 mARG.B 148 14.11 90.85 31.51 15.07 91.12 31.55 14.22 88.35 31.71 15.35 88.40 32.19 13.63 89.56 31.00 13.90 89.46 29.50 2 0 29.22-999 ?-999 ?-999 ? NA NA B 2 mGLU.B 149 13.45 87.26 31.76 12.57 87.39 31.29 14.83 85.21 31.60 15.61 84.43 32.15 13.83 86.01 32.41 12.60 85.11 32.58 2 0 32.73-999 ?-999 ?-999 ? NA NA B 2 mASP.B 150 14.79 85.38 30.28 14.27 86.18 29.99 16.74 85.01 28.78 17.09 84.68 27.64 15.46 84.46 29.38 14.49 84.05 28.26 2 0 33.96-999 ?-999 ?-999 ? NA NA B 2 mGLY.B 151 17.44 85.86 29.53 16.99 86.11 30.39 19.84 85.86 30.05 19.83 84.70 30.48 18.74 86.36 29.13-999.99-999.99-999.99 1 0 33.97-999 ?-999 ?-999 ? NA NA B 2 mSER~B 152 20.81 86.73 30.33 20.76 87.58 29.81 21.24 86.14 32.69 20.13 86.58 33.02 21.84 86.44 31.32 22.81 87.62 31.44 2 0 36.22-999 ?-999 ?-999 ? NA NA B 2 mGLN~B 153 21.98 85.40 33.51 22.85 85.09 33.15 21.33 86.38 35.66 20.44 86.48 36.50 21.49 85.11 34.85 22.41 84.12 35.57 2 0 38.08-999 ?-999 ?-999 ? NA NA B 2 mGLY~B 154 22.22 87.34 35.41 22.90 87.09 34.72 20.88 89.36 35.82 20.26 89.86 36.76 22.19 88.64 36.05-999.99-999.99-999.99 1 0 36.38-999 ?-999 ?-999 ? NA NA B 2 mGLU~B 155 20.44 89.43 34.56 21.06 89.03 33.89 18.00 89.33 34.92 17.05 89.96 35.37 19.16 90.06 34.24 18.93 90.13 32.73 2 0 32.88-999 ?-999 ?-999 ? NA NA B 2 mALA~B 156 18.06 88.00 34.97 18.87 87.59 34.55 16.95 87.54 37.12 15.88 87.70 37.70 16.98 87.25 35.61 17.09 85.76 35.34 2 0 34.33-999 ?-999 ?-999 ? NA NA B 2 mMETB 157 18.12 87.63 37.75 18.92 87.41 37.20 17.57 89.43 39.38 16.74 89.62 40.27 18.16 88.04 39.16 19.58 87.93 39.73 2 0 35.90-999 ?-999 ?-999 ? NA NA B 2 mALA~B 158 17.97 90.39 38.55 18.66 90.11 37.89 15.89 91.72 38.56 15.21 92.41 39.32 17.41 91.74 38.62 17.97 92.61 37.50 2 0 32.67-999 ?-999 ?-999 ? NA NA B 2 mLYS~B 159 15.35 90.93 37.64 16.01 90.39 37.12 13.18 90.38 38.68 12.02 90.74 38.90 13.92 90.89 37.43 13.61 90.03 36.20 2 0 30.94-999 ?-999 ?-999 ? NA NA B 2 mLYS~B 160 13.85 89.59 39.50 14.78 89.37 39.21 13.56 89.95 41.96 12.74 90.07 42.86 13.24 89.09 40.74 13.67 87.65 41.00 2 0 33.74-999 ?-999 ?-999 ? NA NA B 2 mLEU~B 161 14.74 90.57 41.97 15.25 90.49 41.11 15.08 92.81 43.07 15.20 93.50 44.08 15.23 91.29 43.14 16.71 90.96 43.38 3 0 34.46-999 ?-999 ?-999 ? NA NA B 2 mALA~B 162 14.84 93.34 41.88 14.59 92.67 41.17 13.96 95.61 42.48 12.76 95.37 42.45 14.95 94.78 41.65 14.79 95.11 40.16 2 0 31.20-999 ?-999 ?-999 ? NA NA B 2 mLYS.B 163 14.48 96.58 43.22 15.48 96.64 43.19 13.59 98.86 43.35 12.55 99.51 43.33 13.65 97.48 44.01 14.19 97.60 45.43 2 0 30.66-999 ?-999 ?-999 ? NA NA B 2 mGLY.B 164 14.72 99.30 42.81 15.50 98.69 42.91 16.00 100.66 41.24 16.65 99.65 40.97 14.78 100.58 42.13-999.99-999.99-999.99 1 0 28.30-999 ?-999 ?-999 ? NA NA B 2 mILE.B 165 16.33 101.86 40.77 15.71 102.60 41.05 18.39 103.14 40.50 17.98 103.95 41.33 17.50 102.07 39.94 17.13 102.46 38.49 3 0 27.71-999 ?-999 ?-999 ? NA NA B 2 mGLU^B 166 19.62 103.15 40.01 19.81 102.39 39.39 21.20 104.60 39.01 21.57 103.74 38.21 20.58 104.16 40.34 21.63 103.52 41.24 2 0 29.25-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 167 21.28 105.90 38.76 20.92 106.49 39.49 23.28 106.88 37.76 23.51 107.71 38.64 21.85 106.41 37.51 21.02 107.60 36.95 3 0 27.84-999 ?-999 ?-999 ? NA NA B 2 mLYS^B 168 24.23 106.33 37.00 23.89 105.64 36.37 26.11 107.13 35.69 25.45 106.82 34.69 25.64 106.72 37.08 26.50 105.54 37.56 2 0 30.62-999 ?-999 ?-999 ? NA NA B 2 mPRO.B 169 27.26 107.81 35.60 27.77 108.00 36.45 27.80 106.99 33.34 28.57 106.07 33.63 27.66 108.21 34.25 29.01 108.90 34.47 3 0 30.80-999 ?-999 ?-999 ? NA NA B 2 mGLY.B 170 27.02 106.96 32.26 26.39 107.73 32.19 26.21 104.70 31.54 26.06 103.85 30.67 27.13 105.89 31.29-999.99-999.99-999.99 1 0 29.76-999 ?-999 ?-999 ? NA NA B 2 mGLU^B 171 25.60 104.62 32.72 25.70 105.42 33.32 23.76 103.56 34.09 23.83 104.39 35.00 24.85 103.41 33.03 25.83 102.30 33.43 2 0 29.13-999 ?-999 ?-999 ? NA NA B 2 mILE^B 172 22.73 102.74 33.95 22.74 102.20 33.11 21.91 101.34 35.71 22.01 100.28 35.10 21.69 102.64 34.95 20.31 102.62 34.29 3 0 27.65-999 ?-999 ?-999 ? NA NA B 2 mVAL^B 173 21.99 101.43 37.03 21.83 102.34 37.40 21.07 99.78 38.61 20.33 100.58 39.19 22.29 100.26 37.83 23.46 100.53 38.78 3 0 30.54-999 ?-999 ?-999 ? NA NA B 2 mILE^B 174 20.86 98.47 38.59 21.48 97.96 38.00 20.44 96.93 40.44 20.94 95.86 40.13 19.81 97.84 39.38 18.89 96.99 38.48 3 0 30.84-999 ?-999 ?-999 ? NA NA B 2 mPRO^B 175 20.44 97.38 41.69 19.96 98.25 41.83 20.33 95.34 43.10 19.11 95.35 43.06 21.10 96.63 42.76 21.09 97.61 43.93 3 0 34.26-999 ?-999 ?-999 ? NA NA B 2 mPHE.B 176 21.05 94.26 43.40 22.03 94.38 43.28 20.20 93.13 45.36 19.37 92.43 45.93 20.42 93.01 43.86 21.31 91.79 43.58 3 0 36.46-999 ?-999 ?-999 ? NA NA B 2 mTHR.B 177 20.94 94.04 45.97 21.51 94.58 45.34 20.45 95.65 47.74 19.24 95.87 47.85 20.96 94.25 47.40 22.40 94.08 47.96 2 0 38.34-999 ?-999 ?-999 ? NA NA B 2