HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 07-JUL-05 2A8E COMPND HYPOTHETICAL PROTEIN YKTB; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: YKTB; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,M.SU,W.YONG,S.VOROBIEV,T.ACTON,R.XIAO,K.CONOVER, AUTHOR 2 L.-C.MA,K.E.CUNNINGHAM,G.T.MONTELIONE,J.F.HUNT,L.TONG, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 4 8 HET MSE A 23 8 HET MSE A 53 8 HET MSE A 149 8 HET MSE A 183 8 HET SO4 A 221 5 HET SO4 A 222 5 HET PEG A 301 7 SITE 1 AC1 5 GLN A 3 ARG A 5 ARG A 80 ASN A 184 SITE 1 AC2 7 MSE A 23 ARG A 31 LYS A 59 HIS A 60 SITE 1 AC3 4 LYS A 59 ARG A 63 TYR A 82 LYS A 83 mTHR.A 2 48.97 49.38 16.29 49.80 49.91 16.45 46.59 49.49 15.54 46.62 50.71 15.72 47.72 48.59 16.03 47.24 47.87 17.32 2 0 7.97-999 ?-999 ?-999 ? O2 SO4 A 221 mGLN.A 3 45.59 48.88 14.90 45.70 47.89 14.81 43.49 49.92 15.53 43.10 49.01 16.27 44.45 49.62 14.39 43.72 48.83 13.32 2 0 -5.19-999 ?-999 ?-999 ? O2 SO4 A 221s mMETA 4 43.11 51.18 15.67 43.49 51.82 15.01 40.88 52.07 16.19 39.89 52.15 16.92 42.19 51.56 16.73 42.84 52.60 17.63 2 0 6.84-999 ?-999 ?-999 ? O4 SO4 A 221 mARG.A 5 40.86 52.41 14.91 41.73 52.31 14.44 38.63 51.76 14.27 38.97 50.62 13.94 39.64 52.90 14.30 39.93 53.38 12.87 2 0 -5.10-999 ?-999 ?-999 ? O4 SO4 A 221s mPHE.A 6 37.39 52.07 14.64 37.26 53.03 14.89 35.86 50.72 13.25 35.70 51.60 12.40 36.33 51.07 14.66 35.14 51.59 15.49 3 0 7.48-999 ?-999 ?-999 ? O4 SO4 A 221 mTHR~A 7 35.67 49.43 12.98 35.88 48.80 13.74 33.73 48.59 11.78 33.13 48.74 12.84 35.20 49.01 11.67 36.04 47.85 11.10 2 0 7.64-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU~A 8 33.15 48.08 10.69 33.75 48.00 9.89 31.39 46.66 11.78 30.34 46.77 12.42 31.74 47.70 10.71 31.29 47.19 9.33 2 0 11.16-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU~A 9 32.24 45.66 11.97 33.06 45.69 11.40 31.92 45.18 14.39 31.34 44.56 15.28 31.98 44.62 12.96 33.05 43.53 12.89 2 0 12.80-999 ?-999 ?-999 ? O4 SO4 A 221 mASP~A 10 32.52 46.35 14.60 32.97 46.74 13.80 31.19 47.66 16.20 30.62 47.51 17.29 32.52 46.98 15.92 33.65 48.01 16.03 2 0 12.30-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE~A 11 30.68 48.41 15.24 31.22 48.48 14.40 28.31 48.01 15.52 27.40 48.10 16.35 29.40 49.07 15.45 29.08 50.04 14.32 3 0 14.09-999 ?-999 ?-999 ? O4 SO4 A 221 mASN~A 12 28.40 47.00 14.65 29.20 47.05 14.05 27.32 45.05 15.83 26.33 44.33 16.01 27.40 45.94 14.60 27.61 45.09 13.35 2 0 16.50-999 ?-999 ?-999 ? O4 SO4 A 221 mTHR~A 13 28.34 45.12 16.67 29.06 45.75 16.39 27.22 44.65 18.80 26.73 43.80 19.54 28.39 44.33 17.89 29.71 44.60 18.66 2 0 13.53-999 ?-999 ?-999 ? O1 SO4 A 222 mPHE~A 14 26.75 45.89 18.74 27.20 46.48 18.08 24.25 45.92 19.12 23.25 46.33 19.70 25.65 46.32 19.59 25.76 47.83 19.80 3 0 13.20-999 ?-999 ?-999 ? O1 SO4 A 222 mTHR~A 15 24.19 45.10 18.08 25.08 44.85 17.69 22.72 43.16 18.00 21.62 42.62 17.91 22.92 44.61 17.55 22.87 44.70 16.00 2 0 16.01-999 ?-999 ?-999 ? O1 SO4 A 222 mILE~A 16 23.79 42.53 18.47 24.63 43.07 18.48 22.77 41.07 20.14 22.89 41.87 21.08 23.72 41.15 18.94 25.10 40.63 19.39 3 0 14.49-999 ?-999 ?-999 ? O1 SO4 A 222 mGLU.A 17 21.83 40.13 20.13 21.84 39.54 19.32 21.41 39.16 22.39 22.03 38.11 22.19 20.88 39.99 21.23 19.56 39.36 20.76 2 0 14.77-999 ?-999 ?-999 ? O1 SO4 A 222 mGLY~A 18 21.12 39.62 23.61 20.61 40.47 23.63 22.85 39.42 25.35 23.76 39.76 24.61 21.55 38.89 24.79-999.99-999.99-999.99 1 0 12.47-999 ?-999 ?-999 ? O1 SO4 A 222 mLEU~A 19 22.94 39.48 26.68 22.12 39.17 27.16 25.34 39.06 27.06 26.40 39.54 26.66 24.14 39.96 27.34 23.92 40.04 28.86 3 0 8.81-999 ?-999 ?-999 ? O1 SO4 A 222 mASP~A 20 25.17 37.76 27.27 24.25 37.52 27.57 26.82 36.82 25.66 28.05 36.89 25.48 26.24 36.80 27.06 25.73 35.39 27.38 2 0 9.15-999 ?-999 ?-999 ? O1 SO4 A 222 mALA~A 21 25.93 36.76 24.67 24.98 36.72 24.98 27.00 38.05 22.85 28.06 38.02 22.22 26.32 36.75 23.26 25.08 36.51 22.40 2 0 11.31-999 ?-999 ?-999 ? O1 SO4 A 222 mARG~A 22 26.40 39.18 23.20 25.55 39.08 23.72 28.33 40.65 23.51 29.28 41.11 22.88 26.98 40.46 22.84 26.04 41.60 23.23 2 0 9.71-999 ?-999 ?-999 ? O1 SO4 A 222 mMETA 23 28.43 40.28 24.79 27.59 39.91 25.18 30.80 39.55 24.93 31.97 39.93 24.97 29.69 40.40 25.53 29.51 40.02 27.01 2 0 -6.40-999 ?-999 ?-999 ? O1 SO4 A 222s mGLU~A 24 30.45 38.40 24.36 29.47 38.19 24.36 32.10 38.22 22.57 33.30 38.12 22.34 31.48 37.55 23.78 30.89 36.20 23.38 2 0 9.04-999 ?-999 ?-999 ? O2 SO4 A 222 mVAL~A 25 31.28 38.91 21.80 30.32 38.92 22.09 32.49 40.90 21.00 33.56 41.21 20.47 31.77 39.60 20.62 30.61 39.92 19.65 3 0 11.00-999 ?-999 ?-999 ? O1 SO4 A 222 mLEU~A 26 31.90 41.64 21.94 31.05 41.26 22.30 33.90 42.73 22.93 34.76 43.57 22.67 32.48 42.90 22.38 31.58 43.55 23.43 3 0 8.69-999 ?-999 ?-999 ? O1 SO4 A 222 mLYS~A 27 34.16 41.65 23.66 33.38 41.04 23.79 36.48 41.09 23.11 37.70 41.07 23.32 35.50 41.43 24.22 35.48 40.27 25.21 2 0 7.70-999 ?-999 ?-999 ? O2 SO4 A 222 mGLU.A 28 35.94 40.86 21.93 34.95 40.97 21.90 36.95 41.58 19.77 38.00 41.66 19.15 36.74 40.47 20.79 36.04 39.29 20.13 2 0 11.40-999 ?-999 ?-999 ? O2 SO4 A 222 mTHR~A 29 35.96 42.44 19.61 35.16 42.28 20.20 36.33 44.90 19.27 37.42 45.45 19.13 36.04 43.53 18.65 34.74 43.65 17.84 2 0 13.19-999 ?-999 ?-999 ? O1 SO4 A 222 mVAL~A 30 35.32 45.42 19.95 34.51 44.83 20.00 36.38 46.91 21.73 37.24 47.79 21.67 35.40 46.73 20.58 34.01 47.16 21.07 3 0 11.64-999 ?-999 ?-999 ? O3 SO4 A 222 mARG~A 31 36.25 46.11 22.78 35.53 45.42 22.70 38.61 46.37 23.63 39.27 47.29 24.09 37.12 46.27 23.94 36.85 45.15 24.96 2 0 -8.88-999 ?-999 ?-999 ? O3 SO4 A 222s mPRO~A 32 39.16 45.44 22.83 38.54 44.73 22.50 40.98 46.90 21.96 42.07 47.41 22.25 40.59 45.52 22.51 40.78 44.40 21.48 3 0 11.72-999 ?-999 ?-999 ? O3 SO4 A 222 mLYS~A 33 40.09 47.50 21.18 39.25 46.99 21.02 40.20 49.91 21.67 40.90 50.93 21.62 40.36 48.82 20.62 39.45 49.10 19.43 2 0 11.29-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 34 39.29 49.72 22.62 38.77 48.86 22.54 40.34 50.71 24.55 40.84 51.77 24.94 39.10 50.70 23.67 37.86 50.36 24.50 3 0 11.84-999 ?-999 ?-999 ? O3 SO4 A 222 mTHR~A 35 40.86 49.52 24.87 40.37 48.73 24.50 43.25 50.06 24.99 44.08 50.71 25.62 42.05 49.43 25.70 42.36 47.96 26.07 2 0 11.73-999 ?-999 ?-999 ? O3 SO4 A 222 mALA~A 36 43.33 49.86 23.67 42.60 49.31 23.28 44.31 51.96 22.88 45.31 52.67 23.02 44.44 50.43 22.90 44.43 49.87 21.49 2 0 13.31-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 37 43.09 52.44 22.72 42.38 51.75 22.60 43.18 54.46 24.09 43.64 55.60 24.20 42.83 53.88 22.71 41.35 54.14 22.39 3 0 12.98-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY~A 38 42.97 53.67 25.13 42.59 52.77 24.92 44.78 54.30 26.70 45.21 55.27 27.32 43.29 54.12 26.48-999.99-999.99-999.99 1 0 13.14-999 ?-999 ?-999 ? O1 PEG A 301 mGLU~A 39 45.58 53.37 26.19 45.11 52.63 25.70 47.59 54.55 25.47 48.57 55.20 25.84 47.02 53.45 26.35 47.69 52.11 26.01 2 0 16.26-999 ?-999 ?-999 ? O1 PEG A 301 mHIS~A 40 46.97 54.75 24.32 46.18 54.16 24.18 47.14 57.19 23.82 48.04 58.02 23.83 47.41 55.75 23.37 46.72 55.52 22.02 3 0 14.99-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE~A 41 45.91 57.47 24.20 45.28 56.69 24.18 45.76 59.24 26.07 45.58 60.41 26.38 45.54 58.81 24.62 44.08 59.08 24.23 3 0 16.62-999 ?-999 ?-999 ? O4 SO4 A 221 mALA~A 42 46.15 58.33 26.96 46.25 57.40 26.60 47.57 59.73 28.45 47.45 60.78 29.09 46.40 58.73 28.35 46.66 57.51 29.24 2 0 16.31-999 ?-999 ?-999 ? O1 PEG A 301 mPRO~A 43 48.72 59.42 27.83 48.74 58.55 27.34 49.45 61.73 27.35 49.76 62.77 27.94 49.85 60.36 27.91 50.93 59.67 27.07 3 0 20.06-999 ?-999 ?-999 ? O1 PEG A 301 mTHR~A 44 48.76 61.72 26.21 48.58 60.80 25.85 47.48 63.83 26.49 47.78 65.01 26.64 48.30 62.94 25.56 47.44 62.60 24.31 2 0 20.13-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 45 46.45 63.28 27.12 46.32 62.31 26.93 46.37 64.56 29.22 46.06 65.65 29.73 45.61 64.05 28.02 44.40 63.22 28.46 3 0 18.73-999 ?-999 ?-999 ? O1 PEG A 301 mSER~A 46 47.36 63.79 29.67 47.48 62.93 29.18 48.95 65.47 30.37 49.01 66.46 31.11 48.19 64.22 30.79 49.21 63.13 31.17 2 0 20.07-999 ?-999 ?-999 ? O1 PEG A 301 mALA~A 47 49.52 65.42 29.17 49.39 64.56 28.68 49.39 67.75 28.42 49.76 68.89 28.68 50.29 66.54 28.65 50.98 66.15 27.35 2 0 23.52-999 ?-999 ?-999 ? O1 PEG A 301 mLEU~A 48 48.19 67.48 27.92 48.02 66.50 27.80 46.63 69.24 28.80 46.51 70.46 28.79 47.22 68.51 27.60 46.09 67.88 26.79 3 0 23.01-999 ?-999 ?-999 ? O1 PEG A 301 mTHR~A 49 46.26 68.48 29.82 46.46 67.51 29.69 46.55 69.43 32.15 46.19 70.27 32.97 45.63 69.03 31.01 44.62 68.02 31.59 2 0 21.72-999 ?-999 ?-999 ? O1 PEG A 301 mGLY~A 50 47.73 68.82 32.22 47.92 68.15 31.51 48.41 68.28 34.53 48.97 68.53 35.59 48.65 69.15 33.30-999.99-999.99-999.99 1 0 23.37-999 ?-999 ?-999 ? C3 PEG A 301 mASP.A 51 47.56 67.28 34.38 47.16 67.21 33.47 47.52 64.96 34.94 47.40 64.72 33.74 47.26 66.35 35.47 45.80 66.46 35.89 2 0 20.01-999 ?-999 ?-999 ? C3 PEG A 301 mGLU.A 52 47.89 64.05 35.83 47.98 64.39 36.77 46.80 62.06 35.03 45.83 62.11 35.78 48.14 62.67 35.44 48.72 61.85 36.60 2 0 18.15-999 ?-999 ?-999 ? C3 PEG A 301 mMETA 53 46.76 61.48 33.84 47.61 61.51 33.33 45.66 59.35 33.26 46.69 58.82 32.85 45.54 60.87 33.35 45.19 61.46 31.99 2 0 15.50-999 ?-999 ?-999 ? C2 PEG A 301 mPHE^A 54 44.61 58.64 33.67 43.84 59.18 34.00 43.42 56.63 32.88 42.31 57.10 33.08 44.63 57.18 33.61 44.70 56.61 35.02 3 0 12.66-999 ?-999 ?-999 ? C2 PEG A 301 mPRO^A 55 43.62 55.63 32.00 44.57 55.33 31.92 41.66 54.05 32.03 42.17 53.34 32.89 42.51 55.04 31.24 43.22 54.37 30.07 3 0 10.64-999 ?-999 ?-999 ? O1 PEG A 301 mHIS^A 56 40.37 54.01 31.72 40.11 54.65 31.00 38.43 52.56 31.36 37.49 53.26 30.96 39.44 53.10 32.38 38.72 53.83 33.52 3 0 6.99-999 ?-999 ?-999 ? O1 PEG A 301 mVAL^A 57 38.64 51.33 30.93 39.44 50.88 31.32 36.44 50.36 30.67 36.46 49.77 31.74 37.74 50.70 29.96 38.38 49.42 29.38 3 0 6.50-999 ?-999 ?-999 ? O1 PEG A 301 mALA.A 58 35.33 50.77 30.08 35.48 51.24 29.21 33.68 49.07 30.95 33.99 48.18 30.16 34.00 50.53 30.67 32.92 51.12 29.76 2 0 3.76-999 ?-999 ?-999 ? O1 PEG A 301 mLYS.A 59 33.06 48.84 32.10 32.89 49.66 32.65 31.16 47.36 32.28 30.41 48.34 32.37 32.66 47.50 32.52 32.98 47.28 34.00 2 0 3.59-999 ?-999 ?-999 ? O3 SO4 A 222s mHIS.A 60 30.71 46.15 32.00 31.40 45.42 32.01 28.61 44.82 32.51 27.75 45.10 33.34 29.30 45.93 31.72 29.15 45.72 30.21 3 0 -3.57-999 ?-999 ?-999 ? O1 SO4 A 222s mALA.A 61 28.99 43.57 32.25 29.71 43.49 31.57 28.51 42.48 34.46 27.63 42.01 35.17 28.38 42.43 32.93 29.00 41.13 32.40 2 0 -3.71-999 ?-999 ?-999 ? O1 SO4 A 222s mARG.A 62 29.60 43.07 34.95 30.23 43.41 34.25 29.04 44.33 37.02 28.95 44.43 38.24 29.82 43.19 36.39 31.30 43.41 36.67 2 0 -3.86-999 ?-999 ?-999 ? O4 SO4 A 222s mARG.A 63 28.48 45.19 36.19 28.60 44.98 35.22 26.25 46.28 36.41 25.45 46.79 37.19 27.74 46.35 36.68 28.31 47.62 36.05 2 0 -6.51-999 ?-999 ?-999 ? O4 SO4 A 222s mSER.A 64 25.87 45.67 35.29 26.63 45.30 34.74 24.15 44.26 34.19 24.97 43.71 33.47 24.47 45.55 34.92 24.05 46.73 34.05 2 0 8.26-999 ?-999 ?-999 ? O4 SO4 A 222 mVAL.A 65 22.92 43.80 34.36 22.34 44.37 34.94 21.93 42.86 32.31 21.73 41.95 31.52 22.49 42.58 33.72 21.43 41.88 34.63 3 0 9.40-999 ?-999 ?-999 ? O1 SO4 A 222 mASN.A 66 21.73 44.14 32.00 21.97 44.77 32.74 22.30 44.75 29.64 23.34 45.35 29.90 21.22 44.58 30.70 20.48 45.91 30.85 2 0 10.35-999 ?-999 ?-999 ? O1 SO4 A 222 mPRO.A 67 22.07 44.24 28.41 21.18 43.79 28.31 23.43 45.84 27.07 22.56 46.70 26.94 23.05 44.36 27.32 22.32 43.73 26.13 3 0 9.27-999 ?-999 ?-999 ? O1 SO4 A 222 mPRO.A 68 24.73 46.14 27.00 25.36 45.37 27.12 24.95 47.97 25.33 25.32 47.28 24.39 25.17 47.52 26.77 26.64 47.47 27.14 3 0 8.75-999 ?-999 ?-999 ? O1 SO4 A 222 mALA.A 69 24.34 49.14 25.17 24.08 49.59 26.03 25.29 50.50 23.38 25.34 50.94 22.24 24.08 49.71 23.85 22.86 50.63 23.90 2 0 12.19-999 ?-999 ?-999 ? O1 SO4 A 222 mASP.A 70 26.27 50.67 24.26 26.09 50.26 25.16 28.59 51.03 24.91 28.33 50.49 25.98 27.48 51.41 23.93 27.23 52.92 24.02 2 0 11.35-999 ?-999 ?-999 ? O1 PEG A 301 mSER^A 71 29.83 51.30 24.51 29.91 51.70 23.60 31.98 52.15 25.16 31.91 52.88 24.17 30.98 51.03 25.36 31.61 49.69 25.02 2 0 8.84-999 ?-999 ?-999 ? O1 PEG A 301 mTRP^A 72 32.92 52.30 26.09 32.90 51.62 26.83 35.06 53.20 26.95 35.06 52.34 27.83 33.88 53.38 26.01 33.18 54.68 26.39 3 0 8.21-999 ?-999 ?-999 ? O1 PEG A 301 mVAL^A 73 36.06 54.05 26.75 35.93 54.67 25.97 37.23 55.49 28.16 37.04 56.47 27.43 37.23 54.07 27.59 38.53 53.77 26.78 3 0 8.13-999 ?-999 ?-999 ? O1 PEG A 301 mALA^A 74 37.38 55.60 29.48 37.49 54.73 29.96 38.80 57.26 30.63 39.63 56.37 30.83 37.39 56.91 30.13 36.40 56.92 31.29 2 0 7.91-999 ?-999 ?-999 ? O1 PEG A 301 mPHE^A 75 39.03 58.55 30.82 38.24 59.13 30.62 40.11 60.06 32.41 39.44 61.07 32.24 40.32 59.07 31.27 41.04 59.79 30.12 3 0 10.84-999 ?-999 ?-999 ? O1 PEG A 301 mALA^A 76 40.70 59.77 33.57 41.24 58.93 33.56 41.81 60.73 35.56 42.74 59.95 35.38 40.54 60.62 34.74 39.43 60.09 35.61 2 0 11.67-999 ?-999 ?-999 ? C3 PEG A 301 mASN.A 77 41.85 61.70 36.46 41.02 62.26 36.51 43.00 60.97 38.51 43.24 61.37 39.65 43.01 61.91 37.31 43.06 63.36 37.78 2 0 13.64-999 ?-999 ?-999 ? O4 PEG A 301 mSER.A 78 42.73 59.69 38.24 42.57 59.50 37.27 43.04 57.33 38.72 42.71 57.03 37.56 42.68 58.69 39.29 41.27 58.65 39.88 2 0 10.83-999 ?-999 ?-999 ? O4 PEG A 301 mLYS.A 79 43.73 56.51 39.51 43.94 56.89 40.41 43.04 54.13 39.38 43.06 53.05 38.80 44.12 55.17 39.08 45.42 54.74 39.75 2 0 10.44-999 ?-999 ?-999 ? O4 PEG A 301 mARG.A 80 42.10 54.45 40.26 42.18 55.37 40.65 39.69 53.71 39.94 38.94 52.75 39.78 41.04 53.50 40.62 40.84 53.47 42.14 2 0 -6.90-999 ?-999 ?-999 ? O4 PEG A 301s mGLY.A 81 39.38 54.94 39.55 40.07 55.64 39.73 37.98 56.51 38.19 38.93 57.29 38.15 38.10 55.19 38.92-999.99-999.99-999.99 1 0 5.28-999 ?-999 ?-999 ? O4 PEG A 301 mTYR.A 82 36.81 56.76 37.61 36.11 56.05 37.73 35.22 58.64 37.06 35.10 59.85 36.91 36.59 57.99 36.87 36.78 57.73 35.38 3 0 -7.02-999 ?-999 ?-999 ? C3 PEG A 301s mLYS.A 83 34.21 57.85 37.40 34.46 56.89 37.53 32.65 59.58 38.47 31.79 60.42 38.21 32.85 58.38 37.55 31.89 57.27 38.00 2 0 -6.92-999 ?-999 ?-999 ? C3 PEG A 301s mLYS.A 84 33.44 59.67 39.53 34.12 58.94 39.61 34.06 62.04 40.15 33.96 63.04 40.87 33.28 60.76 40.49 33.69 60.28 41.90 2 0 8.88-999 ?-999 ?-999 ? O4 PEG A 301 mLEU.A 85 34.80 62.01 39.05 34.76 61.16 38.53 35.29 63.65 37.23 34.65 62.95 36.45 35.59 63.17 38.65 37.08 62.80 38.72 3 0 11.48-999 ?-999 ?-999 ? O4 PEG A 301 mPRO.A 86 35.73 64.87 36.89 36.20 65.38 37.60 36.43 64.48 34.68 37.60 64.36 35.04 35.48 65.35 35.52 35.97 66.79 35.56 3 0 13.91-999 ?-999 ?-999 ? O1 PEG A 301 mHIS^A 87 35.94 63.88 33.60 34.97 64.07 33.41 36.54 63.15 31.28 35.72 63.94 30.82 36.79 63.03 32.78 36.60 61.56 33.17 3 0 12.00-999 ?-999 ?-999 ? O1 PEG A 301 mPHE^A 88 37.28 62.35 30.51 37.92 61.77 31.02 36.70 60.94 28.66 36.94 59.98 29.39 37.13 62.33 29.07 38.45 62.68 28.39 3 0 12.42-999 ?-999 ?-999 ? O1 PEG A 301 mGLN^A 89 36.06 60.83 27.50 35.93 61.69 27.00 35.71 59.38 25.54 35.59 60.35 24.79 35.59 59.53 27.03 34.11 59.32 27.38 2 0 10.78-999 ?-999 ?-999 ? O1 PEG A 301 mILE^A 90 35.93 58.15 25.12 36.06 57.48 25.85 35.15 56.55 23.63 35.48 55.56 24.29 35.98 57.83 23.71 37.40 57.53 23.21 3 0 12.35-999 ?-999 ?-999 ? O1 PEG A 301 mGLY^A 91 34.07 56.57 22.86 33.89 57.44 22.39 32.42 55.34 21.50 32.59 56.18 20.60 33.25 55.38 22.75-999.99-999.99-999.99 1 0 11.80-999 ?-999 ?-999 ? O1 PEG A 301 mLEU^A 92 31.50 54.38 21.43 31.47 53.78 22.24 29.32 53.50 20.64 29.25 52.74 21.60 30.62 54.22 20.29 31.32 53.42 19.19 3 0 14.07-999 ?-999 ?-999 ? O1 PEG A 301 mTRP.A 93 28.30 53.77 19.85 28.50 54.47 19.16 26.99 52.46 18.60 27.98 52.55 17.88 27.00 53.12 19.96 25.86 54.14 20.02 3 0 15.22-999 ?-999 ?-999 ? O1 PEG A 301 mGLU.A 94 25.91 51.81 18.21 25.14 51.79 18.85 25.86 52.22 15.78 26.27 51.94 14.65 25.91 51.17 16.90 24.74 50.20 16.76 2 0 17.14-999 ?-999 ?-999 ? O1 SO4 A 222 mSER.A 95 25.40 53.42 16.11 25.15 53.50 17.08 26.43 55.48 14.98 26.69 55.96 13.88 25.26 54.51 15.14 24.00 55.32 15.47 2 0 17.76-999 ?-999 ?-999 ? O4 SO4 A 221 mHIS^A 96 27.13 55.77 16.08 26.84 55.29 16.91 29.30 56.55 17.09 29.16 55.77 18.03 28.23 56.72 16.02 27.69 58.14 16.17 3 0 15.84-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 97 30.37 57.32 16.92 30.34 57.89 16.10 31.41 58.67 18.57 31.10 59.69 17.96 31.48 57.33 17.85 32.82 57.22 17.10 3 0 14.27-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE^A 98 31.69 58.67 19.87 31.91 57.78 20.26 32.94 60.21 21.38 33.67 59.29 21.77 31.65 59.92 20.61 30.45 59.92 21.58 3 0 15.68-999 ?-999 ?-999 ? O1 PEG A 301 mVAL^A 99 33.23 61.49 21.56 32.57 62.11 21.13 33.85 63.00 23.24 33.34 64.03 22.79 34.40 61.94 22.30 35.45 62.57 21.39 3 0 15.56-999 ?-999 ?-999 ? O1 PEG A 301 mTRP^A 100 33.95 62.75 24.53 34.43 61.90 24.74 34.39 64.15 26.59 35.46 63.59 26.82 33.42 63.65 25.55 32.34 62.94 26.40 3 0 14.56-999 ?-999 ?-999 ? O1 PEG A 301 mPHE^A 101 33.95 65.22 27.24 33.11 65.61 26.85 33.32 65.59 29.24 32.27 66.10 28.86 34.59 65.78 28.42 34.87 67.27 28.33 3 0 15.17-999 ?-999 ?-999 ? O1 PEG A 301 mALA^A 102 33.39 64.86 30.34 34.29 64.52 30.60 32.18 64.82 32.58 33.21 64.70 33.25 32.16 64.62 31.08 31.66 63.21 30.78 2 0 13.16-999 ?-999 ?-999 ? O1 PEG A 301 mILE^A 103 30.99 65.12 33.08 30.28 65.21 32.38 29.39 64.58 34.64 28.35 65.08 34.20 30.72 65.31 34.50 30.51 66.78 34.86 3 0 13.67-999 ?-999 ?-999 ? O1 PEG A 301 mILE.A 104 29.42 63.37 35.19 30.31 63.05 35.49 27.59 62.70 36.74 28.26 63.13 37.68 28.18 62.63 35.34 28.37 61.16 34.93 3 0 11.84-999 ?-999 ?-999 ? O1 PEG A 301 mTYR.A 105 26.33 62.29 36.85 25.96 61.97 35.98 26.35 61.88 39.34 26.18 62.46 40.41 25.57 62.29 38.09 24.32 61.42 37.89 3 0 13.19-999 ?-999 ?-999 ? C4 PEG A 301 mGLU.A 106 27.22 60.88 39.20 27.29 60.52 38.28 28.99 61.41 40.92 29.45 61.23 42.05 28.00 60.40 40.33 28.74 59.12 39.95 2 0 10.19-999 ?-999 ?-999 ? C4 PEG A 301 mSER.A 107 29.33 62.46 40.17 28.90 62.48 39.27 29.64 64.18 41.87 28.62 64.86 41.74 30.26 63.47 40.67 30.59 64.49 39.58 2 0 12.17-999 ?-999 ?-999 ? C4 PEG A 301 mPRO.A 108 30.25 64.05 43.05 31.08 63.49 43.01 29.83 66.20 44.31 29.19 66.83 45.15 29.75 64.67 44.27 30.60 64.03 45.35 3 0 13.99-999 ?-999 ?-999 ? O4 PEG A 301 mILE~A 109 30.60 66.78 43.40 31.04 66.16 42.75 30.35 68.85 42.06 30.95 69.83 41.60 30.75 68.22 43.40 32.22 68.57 43.78 3 0 16.89-999 ?-999 ?-999 ? O4 PEG A 301 mLYS~A 110 29.31 68.29 41.45 28.91 67.52 41.95 28.09 70.13 40.31 27.89 70.84 39.32 28.80 68.78 40.17 27.86 67.73 39.55 2 0 17.63-999 ?-999 ?-999 ? C4 PEG A 301 mGLU~A 111 27.71 70.47 41.53 27.93 69.80 42.23 28.00 72.92 41.65 27.61 73.98 41.15 27.03 71.74 41.80 26.45 71.72 43.21 2 0 21.07-999 ?-999 ?-999 ? C4 PEG A 301 mGLU~A 112 29.24 72.74 42.08 29.43 71.85 42.48 30.63 73.99 40.50 30.70 75.12 40.02 30.23 73.81 41.96 31.49 73.51 42.78 2 0 22.28-999 ?-999 ?-999 ? O4 PEG A 301 mTYR~A 113 30.89 72.89 39.81 30.81 72.03 40.32 30.20 73.75 37.65 30.51 74.60 36.81 31.27 72.97 38.40 31.39 71.58 37.78 3 0 21.36-999 ?-999 ?-999 ? C4 PEG A 301 mGLY~A 114 28.94 73.45 37.96 28.83 72.75 38.67 27.84 75.63 37.49 27.66 76.36 36.51 27.83 74.12 37.32-999.99-999.99-999.99 1 0 23.11-999 ?-999 ?-999 ? O1 PEG A 301 mLYS~A 115 28.06 76.09 38.71 28.20 75.39 39.41 29.28 78.18 38.28 29.22 79.33 37.89 28.10 77.53 38.98 28.20 77.79 40.48 2 0 26.32-999 ?-999 ?-999 ? C4 PEG A 301 mLEU~A 116 30.37 77.43 38.13 30.29 76.49 38.49 31.42 78.04 35.97 32.01 78.92 35.33 31.57 77.95 37.49 32.77 77.08 37.83 3 0 26.35-999 ?-999 ?-999 ? O4 PEG A 301 mLEU~A 117 30.65 77.13 35.39 30.23 76.48 36.02 29.53 78.27 33.56 29.68 78.87 32.49 30.45 77.13 33.96 29.85 75.79 33.52 3 0 25.44-999 ?-999 ?-999 ? O1 PEG A 301 mGLU~A 118 28.58 78.58 34.44 28.59 78.02 35.27 28.30 81.02 34.24 27.84 81.97 33.62 27.62 79.65 34.20 26.50 79.58 35.23 2 0 28.32-999 ?-999 ?-999 ? O1 PEG A 301 mVAL~A 119 29.39 81.10 34.99 29.65 80.25 35.45 31.09 82.54 33.93 31.52 83.65 33.65 30.14 82.34 35.12 30.97 82.36 36.41 3 0 30.68-999 ?-999 ?-999 ? O1 PEG A 301 mASN~A 120 31.42 81.45 33.24 31.01 80.60 33.57 31.55 81.14 30.82 32.15 80.65 29.86 32.30 81.52 32.08 33.51 80.59 32.24 2 0 29.79-999 ?-999 ?-999 ? O1 PEG A 301 mGLN~A 121 30.24 81.36 30.80 29.87 81.78 31.62 29.91 81.63 28.33 29.89 80.98 27.28 29.45 80.99 29.63 27.97 81.31 29.86 2 0 29.70-999 ?-999 ?-999 ? O1 PEG A 301 mGLU~A 122 30.32 82.90 28.37 30.29 83.33 29.28 32.04 82.95 26.60 32.18 82.79 25.40 30.76 83.57 27.15 31.00 85.07 27.40 2 0 32.57-999 ?-999 ?-999 ? O1 PEG A 301 mTHR~A 123 32.96 82.60 27.50 32.71 82.79 28.45 34.05 80.59 26.57 34.75 80.17 25.64 34.23 82.00 27.09 35.24 81.93 28.26 2 0 31.02-999 ?-999 ?-999 ? O1 PEG A 301 mILE~A 124 33.12 79.85 27.17 32.65 80.32 27.91 32.20 78.46 25.39 32.58 77.66 24.53 32.84 78.48 26.76 31.91 77.78 27.77 3 0 27.64-999 ?-999 ?-999 ? O1 PEG A 301 mTHR~A 125 31.24 79.35 25.19 31.03 79.93 25.98 31.55 79.86 22.82 31.50 79.37 21.70 30.55 79.46 23.90 29.42 80.51 23.95 2 0 29.52-999 ?-999 ?-999 ? O1 PEG A 301 mLYS~A 126 32.45 80.76 23.18 32.37 81.06 24.13 34.49 80.21 21.84 34.92 80.20 20.69 33.47 81.27 22.27 34.22 82.45 22.92 2 0 31.72-999 ?-999 ?-999 ? O1 PEG A 301 mASN~A 127 34.88 79.33 22.77 34.43 79.43 23.66 35.41 76.96 22.00 36.21 76.17 21.51 35.88 78.32 22.46 36.80 78.14 23.66 2 0 29.09-999 ?-999 ?-999 ? O1 PEG A 301 mILE~A 128 34.12 76.68 22.16 33.59 77.40 22.59 32.94 75.60 20.33 31.94 76.32 20.20 33.57 75.40 21.72 32.50 74.86 22.72 3 0 26.61-999 ?-999 ?-999 ? O1 PEG A 301 mPRO.A 129 33.50 74.96 19.29 34.30 74.41 19.53 31.49 74.74 17.81 30.97 73.91 18.56 32.98 75.09 17.92 33.85 74.11 17.13 3 0 26.12-999 ?-999 ?-999 ? O4 SO4 A 221 mASP.A 130 30.81 75.39 16.87 31.34 76.04 16.34 29.15 73.68 16.25 28.05 73.14 16.41 29.39 75.12 16.68 28.81 76.10 15.66 2 0 27.26-999 ?-999 ?-999 ? O4 SO4 A 221 mSER.A 131 30.19 73.04 15.72 31.03 73.59 15.66 30.07 70.66 16.42 29.84 69.47 16.20 30.10 71.67 15.26 31.27 71.35 14.33 2 0 23.67-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE.A 132 30.31 71.14 17.64 30.48 72.12 17.67 28.90 69.97 19.31 27.93 70.54 18.82 30.30 70.27 18.82 31.11 70.91 19.95 3 0 23.52-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 133 28.79 69.07 20.28 29.66 68.68 20.59 27.52 68.61 22.34 28.58 68.44 22.95 27.49 68.71 20.82 27.00 67.37 20.25 3 0 22.07-999 ?-999 ?-999 ? O1 PEG A 301 mTRP^A 134 26.34 68.71 22.95 25.57 68.87 22.34 25.26 67.50 24.77 24.46 67.04 23.95 26.22 68.62 24.40 25.72 69.94 24.99 3 0 20.44-999 ?-999 ?-999 ? O1 PEG A 301 mSER^A 135 25.33 67.06 26.03 26.03 67.51 26.58 24.25 66.19 28.02 25.17 66.60 28.72 24.45 66.02 26.52 25.03 64.63 26.24 2 0 18.08-999 ?-999 ?-999 ? O1 PEG A 301 mALA.A 136 23.06 65.87 28.50 22.39 65.57 27.81 22.67 64.59 30.56 22.42 64.46 31.76 22.76 65.98 29.93 21.47 66.74 30.15 2 0 17.82-999 ?-999 ?-999 ? O1 PEG A 301 mASP.A 137 22.87 63.55 29.75 23.05 63.80 28.80 23.58 61.21 29.31 23.14 60.95 28.19 22.83 62.17 30.24 21.38 61.71 30.40 2 0 14.84-999 ?-999 ?-999 ? O1 PEG A 301 mHIS.A 138 24.70 60.69 29.80 24.91 60.97 30.73 24.91 58.42 28.70 25.46 57.69 27.88 25.53 59.78 29.02 26.87 59.54 29.72 3 0 11.86-999 ?-999 ?-999 ? O1 PEG A 301 mTHR.A 139 23.80 58.07 29.36 23.46 58.74 30.01 22.17 56.81 27.94 21.66 55.78 27.52 23.17 56.77 29.10 22.45 56.20 30.35 2 0 11.85-999 ?-999 ?-999 ? O1 PEG A 301 mLYS.A 140 21.88 58.01 27.43 22.33 58.77 27.88 21.82 58.58 25.11 22.72 59.40 25.26 20.97 58.15 26.30 19.91 59.23 26.59 2 0 15.44-999 ?-999 ?-999 ? O1 PEG A 301 mPRO.A 141 21.54 58.06 23.91 20.78 57.40 23.89 22.14 59.90 22.27 23.02 60.49 21.64 22.35 58.45 22.75 21.96 57.42 21.69 3 0 16.70-999 ?-999 ?-999 ? O1 PEG A 301 mGLY.A 142 20.98 60.47 22.59 20.35 59.90 23.13 21.66 62.91 22.58 22.23 62.86 23.68 20.70 61.82 22.15-999.99-999.99-999.99 1 0 19.65-999 ?-999 ?-999 ? O1 PEG A 301 mVAL.A 143 21.85 63.90 21.71 21.34 63.78 20.86 22.09 66.33 21.47 21.18 66.30 20.65 22.71 65.03 21.99 24.11 64.88 21.36 3 0 20.49-999 ?-999 ?-999 ? O1 PEG A 301 mHIS^A 144 22.60 67.46 21.95 23.35 67.31 22.60 23.21 69.49 20.78 24.28 69.75 21.33 22.10 68.77 21.56 21.77 69.55 22.84 3 0 23.58-999 ?-999 ?-999 ? O1 PEG A 301 mLYS^A 145 22.97 69.79 19.50 22.07 69.50 19.18 24.23 71.90 19.16 23.29 72.65 19.43 23.97 70.48 18.68 23.52 70.54 17.22 2 0 25.70-999 ?-999 ?-999 ? O1 PEG A 301 mGLN.A 146 25.50 72.26 19.27 26.15 71.55 19.01 25.40 74.67 18.76 24.99 75.75 19.19 25.89 73.59 19.72 27.42 73.65 19.87 2 0 26.94-999 ?-999 ?-999 ? O1 PEG A 301 mSER~A 147 25.43 74.38 17.46 25.77 73.46 17.25 23.55 75.75 16.66 23.18 76.90 16.40 25.00 75.33 16.45 25.17 74.76 15.04 2 0 29.67-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU~A 148 22.72 74.82 17.12 23.13 73.93 17.29 21.04 75.23 18.86 19.96 74.89 19.33 21.32 75.14 17.36 20.42 74.09 16.71 2 0 30.85-999 ?-999 ?-999 ? O1 PEG A 301 mMETA 149 22.03 75.72 19.59 22.84 75.97 19.07 21.71 77.34 21.38 22.53 78.20 21.08 21.94 75.87 21.04 23.24 75.38 21.69 2 0 29.40-999 ?-999 ?-999 ? O1 PEG A 301 mASP~A 150 20.57 77.61 22.01 20.01 76.80 22.18 21.12 79.39 23.55 21.77 78.56 24.18 20.19 78.96 22.42 18.74 78.92 22.90 2 0 32.09-999 ?-999 ?-999 ? O1 PEG A 301 mLYS~A 151 21.19 80.69 23.82 20.64 81.28 23.23 21.42 80.72 26.23 22.13 80.29 27.15 22.04 81.17 24.91 22.13 82.70 24.88 2 0 32.56-999 ?-999 ?-999 ? O1 PEG A 301 mGLU~A 152 20.10 80.79 26.31 19.66 81.14 25.48 19.41 78.87 27.68 19.37 78.36 28.81 19.37 80.39 27.51 17.92 80.87 27.42 2 0 32.23-999 ?-999 ?-999 ? O1 PEG A 301 mGLN~A 153 19.48 78.15 26.57 19.50 78.68 25.72 20.83 76.17 27.22 20.82 75.21 27.99 19.53 76.69 26.61 19.34 76.12 25.20 2 0 29.14-999 ?-999 ?-999 ? O1 PEG A 301 mLEU~A 154 21.94 76.80 26.87 21.81 77.56 26.24 23.34 76.80 28.86 24.06 76.17 29.64 23.24 76.39 27.40 24.38 77.04 26.60 3 0 27.18-999 ?-999 ?-999 ? O1 PEG A 301 mLYS~A 155 22.62 77.85 29.23 22.08 78.28 28.51 21.80 77.44 31.51 22.19 77.13 32.63 22.65 78.32 30.61 22.16 79.77 30.71 2 0 28.59-999 ?-999 ?-999 ? O1 PEG A 301 mTHR~A 156 20.64 77.03 31.01 20.44 77.35 30.08 20.42 74.81 31.97 20.20 74.13 32.97 19.76 76.17 31.78 18.39 76.00 31.09 2 0 27.71-999 ?-999 ?-999 ? O1 PEG A 301 mLEU~A 157 21.24 74.42 31.00 21.33 75.08 30.24 22.95 73.19 32.21 23.15 72.18 32.89 21.96 73.15 31.04 22.69 72.92 29.72 3 0 24.11-999 ?-999 ?-999 ? O1 PEG A 301 mPHE~A 158 23.57 74.34 32.43 23.33 75.08 31.79 23.76 74.59 34.84 24.22 74.11 35.87 24.52 74.49 33.53 25.38 75.75 33.38 3 0 24.14-999 ?-999 ?-999 ? O1 PEG A 301 mGLU~A 159 22.59 75.22 34.79 22.35 75.57 33.89 21.22 74.05 36.47 21.23 73.77 37.67 21.75 75.39 35.98 20.57 76.32 35.70 2 0 26.11-999 ?-999 ?-999 ? O1 PEG A 301 mARG~A 160 20.75 73.22 35.55 20.79 73.56 34.61 21.33 71.02 36.46 21.07 70.08 37.21 20.22 71.91 35.92 19.54 71.26 34.72 2 0 23.78-999 ?-999 ?-999 ? O1 PEG A 301 mLEU~A 161 22.56 71.31 36.07 22.64 72.08 35.44 23.82 70.72 38.04 24.22 69.81 38.77 23.69 70.51 36.54 24.98 70.94 35.85 3 0 20.96-999 ?-999 ?-999 ? O1 PEG A 301 mGLN~A 162 23.49 71.92 38.51 23.17 72.56 37.81 22.22 72.11 40.63 22.16 72.16 41.86 23.57 72.23 39.92 24.15 73.64 40.10 2 0 22.70-999 ?-999 ?-999 ? C4 PEG A 301 mTHR~A 163 21.16 71.92 39.86 21.36 71.87 38.88 19.27 70.36 40.44 18.87 69.86 41.49 19.81 71.80 40.42 18.81 72.69 39.67 2 0 24.20-999 ?-999 ?-999 ? C4 PEG A 301 mVAL~A 164 19.23 69.72 39.28 19.56 70.25 38.49 19.86 67.37 39.50 20.89 67.36 38.82 18.74 68.35 39.19 18.18 68.05 37.78 3 0 22.12-999 ?-999 ?-999 ? C4 PEG A 301 mLYS~A 165 19.67 66.55 40.53 18.78 66.66 40.98 21.13 64.59 39.87 22.30 64.20 39.84 20.68 65.58 40.94 20.19 64.79 42.17 2 0 18.80-999 ?-999 ?-999 ? C4 PEG A 301 mLYS~A 166 20.22 64.19 38.99 19.31 64.59 39.12 20.87 63.90 36.60 20.92 63.24 35.57 20.56 63.24 37.94 19.44 62.20 37.79 2 0 17.19-999 ?-999 ?-999 ? O1 PEG A 301 mALA~A 167 21.08 65.21 36.63 21.00 65.62 37.54 22.93 65.93 35.27 23.67 66.01 36.25 21.41 65.96 35.43 20.92 67.40 35.54 2 0 18.20-999 ?-999 ?-999 ? O1 PEG A 301 mGLU~A 168 23.40 65.80 34.03 22.70 65.76 33.32 25.26 66.79 32.77 24.45 67.57 32.28 24.83 65.73 33.77 25.19 64.33 33.25 2 0 16.03-999 ?-999 ?-999 ? O1 PEG A 301 mLEU^A 169 26.55 66.82 32.47 27.10 66.12 32.94 28.18 67.13 30.69 29.24 66.77 31.18 27.10 67.79 31.53 27.67 68.99 32.31 3 0 17.14-999 ?-999 ?-999 ? O1 PEG A 301 mLEU^A 170 27.90 66.96 29.40 26.99 67.26 29.12 29.04 67.25 27.26 28.07 67.72 26.68 28.88 66.37 28.51 28.47 64.95 28.11 3 0 16.05-999 ?-999 ?-999 ? O1 PEG A 301 mCYH^A 171 30.29 67.48 26.87 30.99 67.06 27.45 31.61 67.56 24.86 32.61 67.06 25.38 30.58 68.29 25.70 31.13 69.65 26.12 2 0 18.58-999 ?-999 ?-999 ? O1 PEG A 301 mGLY^A 172 31.37 67.48 23.56 30.52 67.91 23.24 31.88 66.76 21.23 31.24 67.70 20.74 32.31 66.79 22.68-999.99-999.99-999.99 1 0 18.78-999 ?-999 ?-999 ? O1 PEG A 301 mILE^A 173 32.22 65.68 20.55 32.73 64.99 21.07 31.36 64.15 18.80 31.59 63.19 19.54 31.87 65.54 19.14 33.08 65.81 18.23 3 0 19.33-999 ?-999 ?-999 ? O4 SO4 A 221 mGLN^A 174 30.67 64.05 17.67 30.55 64.92 17.19 30.70 62.48 15.81 30.70 63.34 14.95 30.15 62.77 17.19 28.64 62.78 17.06 2 0 17.65-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU^A 175 31.17 61.26 15.60 31.15 60.66 16.41 30.67 59.80 13.84 30.62 58.70 14.40 31.66 60.85 14.30 33.05 60.24 14.42 3 0 14.37-999 ?-999 ?-999 ? O4 SO4 A 221 mGLN^A 176 29.85 60.13 12.84 29.98 61.06 12.48 29.53 57.91 11.82 30.67 57.94 11.36 28.86 59.18 12.33 28.03 59.81 11.21 2 0 15.23-999 ?-999 ?-999 ? O4 SO4 A 221 mLYS~A 177 28.81 56.80 11.94 27.91 56.94 12.35 29.84 55.53 10.08 30.90 54.96 9.79 29.30 55.49 11.51 28.16 54.47 11.62 2 0 13.32-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU~A 178 29.13 56.20 9.18 28.30 56.62 9.54 30.92 56.99 7.65 31.75 56.57 6.83 29.55 56.30 7.79 28.51 57.06 6.98 2 0 13.39-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU~A 179 31.15 58.04 8.45 30.39 58.28 9.05 33.56 57.87 8.90 34.59 57.74 8.24 32.43 58.76 8.42 32.41 59.98 9.34 2 0 11.87-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL~A 180 33.38 57.28 10.08 32.50 57.48 10.51 34.74 55.23 9.79 35.89 54.79 9.76 34.39 56.42 10.68 33.94 55.88 12.06 3 0 8.89-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 181 33.76 54.72 9.07 32.87 55.16 9.18 34.75 53.96 6.91 35.33 53.09 6.26 34.01 53.58 8.20 32.69 52.87 7.84 3 0 8.37-999 ?-999 ?-999 ? O4 SO4 A 221 mASN~A 182 34.73 55.24 6.56 34.23 55.84 7.19 36.69 56.49 5.55 37.28 56.95 4.58 35.40 55.70 5.35 34.42 56.48 4.48 2 0 8.56-999 ?-999 ?-999 ? O1 SO4 A 221 mMETA 183 37.14 56.64 6.79 36.55 56.25 7.50 39.44 56.30 7.41 39.10 55.14 7.64 38.39 57.35 7.04 38.23 58.38 8.16 2 0 7.12-999 ?-999 ?-999 ? O4 SO4 A 221 mASN~A 184 40.71 56.70 7.44 40.86 57.65 7.18 42.12 55.94 9.29 41.63 56.87 9.95 41.76 55.76 7.82 43.03 55.94 6.95 2 0 -3.64-999 ?-999 ?-999 ? O3 SO4 A 221s mASN~A 185 42.97 55.06 9.80 43.30 54.38 9.15 43.87 56.47 11.67 43.34 57.04 12.63 43.36 55.12 11.20 44.41 54.05 11.49 2 0 -3.68-999 ?-999 ?-999 ? O4 SO4 A 221s mGLN~A 186 44.90 57.01 11.01 45.22 56.46 10.23 44.49 59.45 11.37 44.56 60.34 12.22 45.47 58.28 11.40 46.71 58.61 10.55 2 0 6.57-999 ?-999 ?-999 ? O3 SO4 A 221 mGLU~A 187 43.59 59.45 10.40 43.64 58.68 9.77 41.67 60.38 11.52 41.20 61.36 12.09 42.61 60.53 10.32 41.82 60.43 9.03 2 0 8.11-999 ?-999 ?-999 ? O3 SO4 A 221 mPHE~A 188 41.42 59.14 11.89 41.86 58.43 11.33 41.19 59.37 14.32 40.53 60.01 15.13 40.56 58.85 13.02 40.33 57.35 13.11 3 0 7.73-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 189 42.48 59.08 14.51 42.90 58.55 13.77 43.30 61.04 15.74 43.26 61.66 16.81 43.18 59.52 15.71 44.58 58.89 15.78 3 0 9.62-999 ?-999 ?-999 ? O4 SO4 A 221 mGLN~A 190 43.43 61.67 14.58 43.44 61.07 13.77 42.23 63.81 14.90 42.25 64.87 15.51 43.54 63.12 14.53 44.01 63.57 13.15 2 0 12.08-999 ?-999 ?-999 ? O3 SO4 A 221 mARG~A 191 41.09 63.22 14.52 41.20 62.36 14.03 39.65 63.84 16.37 39.21 64.83 16.96 39.81 63.84 14.86 38.62 63.08 14.23 2 0 13.08-999 ?-999 ?-999 ? O4 SO4 A 221 mILE~A 192 40.00 62.72 16.99 40.34 61.99 16.39 40.88 63.56 19.11 40.53 64.30 20.03 39.89 62.60 18.43 40.17 61.14 18.87 3 0 13.82-999 ?-999 ?-999 ? O4 SO4 A 221 mASP~A 193 42.12 63.54 18.62 42.25 62.90 17.87 42.79 65.88 19.09 43.02 66.62 20.04 43.17 64.40 19.15 44.47 64.16 18.39 2 0 15.56-999 ?-999 ?-999 ? O4 SO4 A 221 mASP~A 194 42.19 66.31 17.97 42.06 65.61 17.27 40.67 68.06 18.81 40.65 69.16 19.37 41.79 67.71 17.84 41.39 68.04 16.40 2 0 17.66-999 ?-999 ?-999 ? O4 SO4 A 221 mALA~A 195 39.74 67.13 19.01 39.86 66.29 18.49 39.15 67.56 21.36 38.63 68.39 22.10 38.63 67.38 19.93 37.63 66.23 19.87 2 0 18.72-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE~A 196 40.17 66.79 21.75 40.51 66.15 21.06 41.31 68.31 23.29 41.19 68.90 24.37 40.72 66.92 23.09 41.77 65.83 23.39 3 0 20.01-999 ?-999 ?-999 ? O4 SO4 A 221 mLYS~A 197 41.95 68.85 22.25 41.98 68.26 21.43 41.48 71.24 22.58 41.73 72.20 23.32 42.54 70.18 22.32 43.29 70.50 21.03 2 0 22.07-999 ?-999 ?-999 ? O4 SO4 A 221 mGLN~A 198 40.31 71.08 21.98 40.25 70.26 21.40 38.56 71.89 23.53 38.13 72.87 24.13 39.22 72.03 22.16 38.15 71.82 21.09 2 0 23.71-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 199 38.49 70.65 24.00 38.90 69.97 23.39 38.74 70.53 26.49 38.23 70.65 27.61 37.86 70.29 25.27 37.45 68.82 25.23 3 0 21.08-999 ?-999 ?-999 ? O1 PEG A 301 mALA~A 200 40.05 70.58 26.29 40.33 70.50 25.33 40.70 71.92 28.35 40.88 71.78 29.55 40.99 70.76 27.40 42.40 70.87 26.86 2 0 21.70-999 ?-999 ?-999 ? O1 PEG A 301 mPHE~A 201 40.26 73.07 27.85 40.11 73.09 26.86 38.85 73.94 29.71 38.78 74.54 30.78 40.02 74.18 28.75 39.84 75.49 27.97 3 0 24.11-999 ?-999 ?-999 ? O1 PEG A 301 mLEU~A 202 37.92 73.07 29.33 38.06 72.66 28.42 37.31 72.00 31.41 36.83 72.17 32.53 36.79 72.78 30.20 35.72 71.98 29.46 3 0 21.70-999 ?-999 ?-999 ? O1 PEG A 301 mTYR~A 203 38.31 71.15 31.20 38.63 71.09 30.25 39.61 71.35 33.24 39.52 71.23 34.46 38.87 70.40 32.30 39.81 69.30 31.80 3 0 19.65-999 ?-999 ?-999 ? O1 PEG A 301 mARG~A 204 40.33 72.31 32.66 40.31 72.31 31.66 40.18 74.16 34.33 40.56 74.55 35.43 41.07 73.28 33.47 41.99 74.13 32.59 2 0 23.04-999 ?-999 ?-999 ? O1 PEG A 301 mLEU~A 205 38.98 74.48 33.84 38.79 74.12 32.93 37.69 74.58 35.91 37.70 75.17 37.00 38.06 75.31 34.63 36.79 75.61 33.83 3 0 24.11-999 ?-999 ?-999 ? O1 PEG A 301 mTHR~A 206 37.36 73.29 35.79 37.40 72.94 34.86 38.21 72.23 37.81 38.12 72.05 39.02 36.98 72.50 36.95 36.38 71.14 36.55 2 0 21.06-999 ?-999 ?-999 ? O4 PEG A 301 mGLN~A 207 39.36 72.20 37.16 39.29 72.37 36.18 40.79 72.86 39.04 41.28 72.46 40.09 40.62 71.93 37.85 41.78 72.10 36.87 2 0 21.14-999 ?-999 ?-999 ? O4 PEG A 301 mLYS~A 208 40.38 74.11 38.86 39.98 74.29 37.96 39.58 74.87 41.10 40.03 74.90 42.25 40.51 75.12 39.91 40.24 76.51 39.32 2 0 24.00-999 ?-999 ?-999 ? O4 PEG A 301 mVAL~A 209 38.31 74.60 40.83 38.08 74.58 39.86 37.62 73.07 42.67 37.31 72.96 43.86 37.35 74.36 41.91 35.89 74.33 41.38 3 0 22.65-999 ?-999 ?-999 ? O4 PEG A 301 mTHR~A 210 38.20 72.08 42.00 38.38 72.28 41.04 39.84 71.06 43.40 40.69 70.17 43.51 38.53 70.82 42.66 38.72 69.68 41.63 2 0 19.44-999 ?-999 ?-999 ? O4 PEG A 301 mGLN~A 211 39.99 72.28 43.92 39.21 72.88 43.75 42.41 72.75 43.73 42.95 73.87 43.54 41.19 72.71 44.64 41.46 71.80 45.84 2 0 22.23-999 ?-999 ?-999 ? O4 PEG A 301