HEADER UNKNOWN FUNCTION 06-FEB-09 3G6I COMPND PUTATIVE OUTER MEMBRANE PROTEIN, PART OF CARBOHYDRA COMPND 3 BINDING COMPLEX; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: UNP RESIDUES 20-222; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 STRAIN: VPI-5482 / DSM 2079 / NCTC 10582 / E50; SOURCE 5 ATCC: 29148; SOURCE 6 GENE: BT_1022, NP_809935.1; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 135 8 HET MSE A 150 18 HET MSE A 174 8 HET PEG A 1 7 HET PEG A 2 7 HET SO4 A 3 5 SITE 1 AC1 3 TYR A 144 GLU A 156 VAL A 160 SITE 1 AC2 3 LYS A 84 GLU A 156 GLU A 157 SITE 1 AC3 6 ARG A 39 ASN A 178 SER A 179 HOH A 284 mALA.A 20 27.53 12.48 40.73 27.00 12.92 40.00 28.88 12.94 42.70 28.90 14.08 42.30 28.32 11.82 41.80 29.44 11.01 41.18 2 0 26.16-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL.A 21 29.28 12.62 43.93 28.98 11.72 44.24 31.55 13.24 44.47 32.01 12.11 44.71 30.08 13.55 44.74 29.79 13.40 46.26 3 0 22.72-999 ?-999 ?-999 ? O2 SO4 A 3 mASP.A 22 32.29 14.21 43.96 31.79 15.04 43.72 34.50 14.22 45.09 34.15 15.07 45.89 33.72 14.01 43.79 34.25 15.00 42.77 2 0 21.94-999 ?-999 ?-999 ? O2 SO4 A 3 mLEU.A 23 35.56 13.43 45.27 35.67 12.74 44.56 37.43 14.72 46.13 38.07 14.74 45.09 36.47 13.55 46.40 37.26 12.25 46.55 3 0 18.54-999 ?-999 ?-999 ? O2 SO4 A 3 mASN.A 24 37.54 15.67 47.07 37.03 15.47 47.90 39.83 16.66 47.19 40.40 17.28 48.10 38.35 16.90 46.86 37.78 18.07 47.67 2 0 18.04-999 ?-999 ?-999 ? O2 SO4 A 3 mLYS.A 25 40.45 15.76 46.44 39.92 15.44 45.66 42.93 15.98 46.02 44.08 15.73 46.36 41.79 15.29 46.74 41.89 13.78 46.49 2 0 17.30-999 ?-999 ?-999 ? O1 SO4 A 3 mGLU.A 26 42.63 16.88 45.09 41.65 17.07 45.03 44.69 18.25 45.10 44.35 18.95 46.07 43.66 17.53 44.25 43.07 18.54 43.25 2 0 19.98-999 ?-999 ?-999 ? O1 SO4 A 3 mASN.A 27 45.95 18.02 44.74 46.04 17.39 43.97 47.23 18.35 46.86 47.79 19.18 47.56 47.09 18.64 45.38 47.06 20.17 45.20 2 0 19.36-999 ?-999 ?-999 ? O1 SO4 A 3 mARG.A 28 46.74 17.21 47.35 46.22 16.68 46.69 47.92 15.63 48.78 47.99 14.86 47.82 46.98 16.81 48.75 45.67 16.44 49.47 2 0 15.66-999 ?-999 ?-999 ? O1 SO4 A 3 mASP~A 29 48.64 15.48 49.89 48.51 16.21 50.56 48.76 13.06 50.02 47.77 12.91 50.74 49.55 14.36 50.09 50.22 14.50 51.46 2 0 14.68-999 ?-999 ?-999 ? O1 SO4 A 3 mPRO~A 30 49.19 12.10 49.18 50.05 12.30 48.71 48.23 10.03 50.25 47.22 9.36 50.42 48.41 10.86 48.99 49.24 10.07 47.97 3 0 15.47-999 ?-999 ?-999 ? O1 SO4 A 3 mLYS~A 31 49.23 10.06 51.11 50.01 10.61 50.83 48.05 9.95 53.26 47.30 9.22 53.93 49.17 9.33 52.37 50.57 9.40 53.02 2 0 12.94-999 ?-999 ?-999 ? O1 SO4 A 3 mTYR~A 32 47.94 11.29 53.26 48.63 11.76 52.71 45.49 11.65 53.43 44.56 11.29 54.18 46.88 11.98 54.01 47.13 13.50 54.10 3 0 10.12-999 ?-999 ?-999 ? O1 SO4 A 3 mVAL~A 33 45.38 11.72 52.10 46.21 12.00 51.64 43.67 9.98 51.77 42.51 9.77 52.18 44.13 11.39 51.40 44.28 11.57 49.89 3 0 12.44-999 ?-999 ?-999 ? O1 SO4 A 3 mGLU~A 34 44.60 9.03 51.69 45.50 9.35 51.38 43.81 7.50 53.46 42.87 6.74 53.74 44.29 7.65 52.02 45.51 6.75 51.79 2 0 12.91-999 ?-999 ?-999 ? O1 SO4 A 3 mSER~A 35 44.46 8.20 54.39 45.22 8.74 54.04 42.61 8.61 55.98 41.82 7.97 56.67 44.07 8.15 55.80 45.03 8.98 56.69 2 0 9.34-999 ?-999 ?-999 ? O1 SO4 A 3 mILE~A 36 42.24 9.70 55.30 42.97 10.08 54.72 39.82 9.39 54.73 38.73 9.13 55.28 40.87 10.28 55.42 40.83 11.73 54.88 3 0 9.18-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL~A 37 40.16 8.88 53.55 41.04 9.19 53.20 39.01 6.70 53.71 37.86 6.30 53.87 39.28 7.94 52.85 39.85 7.52 51.45 3 0 12.65-999 ?-999 ?-999 ? O2 SO4 A 3 mASN~A 38 40.03 6.10 54.29 40.92 6.52 54.11 38.97 5.23 56.37 38.04 4.48 56.74 39.83 4.91 55.12 41.17 4.31 55.56 2 0 11.88-999 ?-999 ?-999 ? O3 SO4 A 3 mARG~A 39 39.25 6.37 56.99 40.01 6.87 56.59 36.99 7.00 57.84 36.12 6.51 58.57 38.48 6.81 58.17 39.03 8.13 58.69 2 0 -9.13-999 ?-999 ?-999 ? O3 SO4 A 3s mSER~A 40 36.73 7.66 56.70 37.55 7.96 56.21 34.66 6.62 55.85 33.48 6.44 56.15 35.39 7.93 56.22 35.44 8.91 55.05 2 0 11.45-999 ?-999 ?-999 ? O2 SO4 A 3 mGLN~A 41 35.39 5.71 55.22 36.33 5.99 55.07 34.38 3.60 56.02 33.31 2.95 55.99 34.84 4.41 54.81 35.89 3.65 54.00 2 0 14.54-999 ?-999 ?-999 ? O2 SO4 A 3 mLYS~A 42 35.16 3.64 57.10 35.98 4.22 57.01 33.52 3.39 58.92 32.69 2.59 59.39 34.80 2.89 58.30 35.93 2.89 59.32 2 0 13.39-999 ?-999 ?-999 ? O3 SO4 A 3 mILE~A 43 33.33 4.70 58.89 34.10 5.21 58.52 30.89 4.85 58.52 29.86 4.40 59.03 32.06 5.31 59.38 32.17 6.87 59.41 3 0 13.40-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL~A 44 31.06 4.91 57.19 31.95 5.25 56.88 29.67 3.00 56.42 28.51 2.61 56.42 29.98 4.50 56.30 30.29 4.89 54.82 3 0 16.64-999 ?-999 ?-999 ? O2 SO4 A 3 mASP~A 45 30.70 2.18 56.55 31.60 2.62 56.51 29.53 0.40 57.88 28.71 -0.53 57.75 30.49 0.72 56.74 31.79 -0.03 57.01 2 0 18.26-999 ?-999 ?-999 ? O3 SO4 A 3 mLYS~A 46 29.59 1.18 58.96 30.24 1.93 58.90 27.27 1.19 59.82 26.38 0.61 60.45 28.75 0.93 60.14 29.20 1.76 61.35 2 0 18.29-999 ?-999 ?-999 ? O3 SO4 A 3 mLEU~A 47 27.01 2.06 58.84 27.82 2.48 58.43 24.96 1.13 57.74 23.73 1.04 57.69 25.63 2.33 58.43 25.55 3.58 57.50 3 0 19.11-999 ?-999 ?-999 ? O4 PEG A 1 mGLY~A 48 25.74 0.19 57.22 26.71 0.32 57.41 24.23 -0.52 55.31 23.17 -1.13 55.12 25.17 -0.92 56.44-999.99-999.99-999.99 1 0 21.93-999 ?-999 ?-999 ? O4 PEG A 1 mLEU.A 49 24.61 0.47 54.53 25.49 0.85 54.80 23.65 -0.17 52.35 24.61 -0.91 52.14 23.77 0.94 53.39 24.39 2.22 52.78 3 0 23.51-999 ?-999 ?-999 ? O4 PEG A 1 mTHR.A 50 22.49 -0.34 51.73 21.78 0.31 52.00 22.63 -0.94 49.29 22.75 -1.76 48.41 22.32 -1.40 50.74 20.88 -1.98 50.81 2 0 26.51-999 ?-999 ?-999 ? O4 PEG A 1 mASP~A 51 22.74 0.37 49.06 22.63 0.94 49.88 24.50 1.32 47.67 24.89 2.28 48.34 23.02 0.90 47.71 22.09 2.07 47.36 2 0 27.82-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 52 25.33 0.57 46.92 24.87 -0.12 46.36 27.19 2.14 46.38 28.15 2.75 46.84 26.79 0.80 46.97 27.56 -0.37 46.32 2 0 25.95-999 ?-999 ?-999 ? O2 SO4 A 3 mLYS~A 53 26.43 2.66 45.42 25.66 2.09 45.15 26.49 5.15 45.78 27.27 6.11 45.84 26.76 3.99 44.83 26.01 4.21 43.50 2 0 26.15-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL~A 54 25.37 5.05 46.50 24.78 4.28 46.24 26.09 5.91 48.65 26.54 6.96 49.10 25.01 5.95 47.56 23.58 5.61 48.12 3 0 24.71-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 55 26.51 4.70 49.06 26.05 3.92 48.64 28.87 5.30 49.62 29.49 5.96 50.44 27.58 4.57 50.06 27.88 3.09 50.42 2 0 21.80-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU~A 56 29.22 5.25 48.34 28.63 4.67 47.79 30.23 7.49 47.92 31.17 8.19 48.28 30.40 5.98 47.83 30.69 5.66 46.36 2 0 21.16-999 ?-999 ?-999 ? O2 SO4 A 3 mASP~A 57 29.05 7.98 47.55 28.40 7.29 47.21 28.84 9.85 49.10 29.56 10.84 49.40 28.75 9.40 47.64 27.37 9.70 47.10 2 0 21.41-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL~A 58 28.19 9.12 50.00 27.68 8.35 49.61 29.71 9.50 51.97 30.10 10.43 52.70 28.26 9.46 51.46 27.38 8.56 52.33 3 0 18.98-999 ?-999 ?-999 ? O2 SO4 A 3 mCYH~A 59 30.48 8.49 51.60 30.01 7.78 51.07 32.67 9.68 51.51 33.49 10.22 52.30 31.89 8.43 51.94 32.53 7.21 51.32 2 0 16.44-999 ?-999 ?-999 ? O2 SO4 A 3 mASN~A 60 32.40 10.15 50.29 31.73 9.64 49.77 32.62 12.68 50.46 33.45 13.57 50.64 33.07 11.35 49.80 32.96 11.45 48.26 2 0 16.92-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL~A 61 31.33 12.80 50.83 30.76 12.02 50.57 31.55 14.04 52.92 31.97 15.16 53.37 30.83 13.95 51.55 29.28 13.86 51.73 3 0 16.79-999 ?-999 ?-999 ? O2 SO4 A 3 mILE~A 62 31.71 12.88 53.54 31.33 12.10 53.04 33.88 13.16 54.70 34.38 14.08 55.35 32.40 12.81 54.86 32.21 11.45 55.58 3 0 13.28-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 63 34.56 12.47 53.79 34.03 11.75 53.35 36.18 14.30 53.19 37.14 14.91 53.69 35.96 12.80 53.49 36.47 11.94 52.32 2 0 12.19-999 ?-999 ?-999 ? O2 SO4 A 3 mASN~A 64 35.32 14.87 52.35 34.61 14.25 51.99 35.30 17.24 53.22 35.95 18.27 53.27 35.44 16.29 51.99 34.40 16.65 50.91 2 0 14.13-999 ?-999 ?-999 ? O2 SO4 A 3 mARG~A 65 34.44 16.90 54.18 33.90 16.08 53.99 35.64 17.63 56.20 36.12 18.64 56.69 34.31 17.68 55.40 33.11 17.21 56.24 2 0 12.48-999 ?-999 ?-999 ? O2 SO4 A 3 mTYR~A 66 36.21 16.44 56.34 35.66 15.68 55.98 38.57 17.25 56.33 39.27 17.99 57.01 37.54 16.32 56.99 38.05 14.86 57.05 3 0 8.99-999 ?-999 ?-999 ? O2 SO4 A 3 mPHE~A 67 38.62 17.24 55.00 37.98 16.63 54.56 39.27 19.59 54.48 40.18 20.43 54.66 39.57 18.09 54.29 39.50 17.81 52.77 3 0 11.29-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU~A 68 37.99 19.93 54.41 37.39 19.16 54.21 37.97 21.87 55.98 38.51 22.97 56.08 37.55 21.32 54.60 36.04 21.38 54.41 2 0 13.35-999 ?-999 ?-999 ? O2 SO4 A 3 mLEU~A 69 37.76 21.06 57.02 37.29 20.22 56.77 39.71 21.51 58.49 40.22 22.49 59.04 38.17 21.38 58.39 37.64 20.33 59.39 3 0 10.79-999 ?-999 ?-999 ? O2 SO4 A 3 mASN~A 70 40.42 20.55 57.94 39.87 19.79 57.59 42.37 21.95 57.25 43.26 22.61 57.79 41.89 20.62 57.85 42.41 19.47 56.98 2 0 9.82-999 ?-999 ?-999 ? O1 SO4 A 3 mASP~A 71 41.76 22.37 56.13 41.01 21.79 55.80 41.97 24.84 56.34 42.80 25.77 56.32 42.19 23.60 55.48 41.53 23.81 54.11 2 0 13.50-999 ?-999 ?-999 ? O1 SO4 A 3 mILE~A 72 40.86 24.85 57.07 40.28 24.05 56.94 41.56 26.05 59.11 42.01 27.14 59.45 40.53 25.95 57.97 39.07 25.80 58.51 3 0 14.36-999 ?-999 ?-999 ? O2 SO4 A 3 mTYR~A 73 41.92 24.92 59.67 41.49 24.11 59.27 44.32 25.18 60.34 45.11 25.75 61.06 42.88 24.90 60.80 42.81 23.55 61.57 3 0 12.22-999 ?-999 ?-999 ? O1 SO4 A 3 mGLU~A 74 44.64 24.79 59.10 43.93 24.26 58.63 46.13 26.68 58.42 47.17 27.23 58.80 45.95 25.14 58.52 46.12 24.40 57.18 2 0 13.22-999 ?-999 ?-999 ? O1 SO4 A 3 mILE~A 75 45.09 27.38 57.97 44.33 26.82 57.66 45.19 29.42 59.34 45.94 30.37 59.57 45.09 28.83 57.93 43.82 29.38 57.24 3 0 16.78-999 ?-999 ?-999 ? O1 SO4 A 3 mARG~A 76 44.40 28.89 60.27 43.78 28.17 59.94 45.88 29.23 62.22 46.40 30.20 62.79 44.45 29.36 61.65 43.43 28.63 62.53 2 0 16.39-999 ?-999 ?-999 ? O1 SO4 A 3 mASP~A 77 46.48 28.05 62.06 45.95 27.37 61.56 48.88 28.71 61.95 49.76 29.19 62.65 47.82 27.79 62.59 48.25 26.32 62.38 2 0 15.16-999 ?-999 ?-999 ? O1 SO4 A 3 mALA~A 78 48.81 28.90 60.63 48.10 28.38 60.17 49.62 31.24 60.47 50.66 31.89 60.69 49.73 29.82 59.94 49.56 29.78 58.38 2 0 18.00-999 ?-999 ?-999 ? O1 SO4 A 3 mLYS~A 79 48.40 31.73 60.68 47.65 31.10 60.43 48.80 33.19 62.66 49.49 34.17 62.99 48.21 33.08 61.25 46.73 33.49 61.33 2 0 20.51-999 ?-999 ?-999 ? O1 SO4 A 3 mVAL~A 80 48.48 32.20 63.49 47.91 31.49 63.07 50.48 32.13 64.96 51.10 32.92 65.69 48.95 32.17 64.89 48.32 30.99 65.68 3 0 19.67-999 ?-999 ?-999 ? O1 SO4 A 3 mLYS~A 81 51.10 31.27 64.17 50.50 30.67 63.64 53.19 32.60 63.71 54.18 33.01 64.30 52.57 31.26 64.10 53.06 30.21 63.12 2 0 19.98-999 ?-999 ?-999 ? O1 SO4 A 3 mALA~A 82 52.65 33.25 62.66 51.91 32.75 62.22 52.99 35.64 63.33 53.93 36.40 63.57 53.14 34.58 62.23 52.45 35.03 60.94 2 0 23.30-999 ?-999 ?-999 ? O1 SO4 A 3 mVAL~A 83 51.85 35.68 64.01 51.14 35.06 63.66 52.73 36.28 66.26 53.40 37.18 66.74 51.69 36.57 65.17 50.30 36.51 65.79 3 0 24.66-999 ?-999 ?-999 ? O1 SO4 A 3 mLYS~A 84 52.91 35.00 66.63 52.34 34.35 66.13 55.29 35.02 67.29 56.11 35.35 68.11 53.87 34.64 67.69 53.79 33.14 68.01 2 0 -23.92-999 ?-999 ?-999 ? O1 SO4 A 3s mGLU~A 85 55.60 34.91 66.00 54.86 34.61 65.40 57.15 36.69 65.23 58.28 37.11 64.98 56.94 35.22 65.55 57.30 34.33 64.38 2 0 25.57-999 ?-999 ?-999 ? O1 SO4 A 3 mSER~A 86 56.09 37.50 65.31 55.25 37.04 65.59 56.75 39.75 66.18 57.14 39.19 67.19 56.20 38.94 64.99 54.84 39.49 64.59 2 0 28.50-999 ?-999 ?-999 ? O1 SO4 A 3 mGLY.A 87 56.75 41.08 66.04 56.48 41.40 65.14 56.06 42.17 68.22 56.38 42.39 69.39 57.12 41.97 67.15-999.99-999.99-999.99 1 0 31.80-999 ?-999 ?-999 ? O1 SO4 A 3 mLEU.A 88 54.78 42.04 67.84 54.69 41.73 66.89 53.83 41.76 70.12 54.35 40.67 70.26 53.63 42.33 68.72 52.34 41.74 68.13 3 0 31.10-999 ?-999 ?-999 ? O1 SO4 A 3 mTHR.A 89 53.40 42.53 71.12 53.11 43.44 70.84 52.12 42.60 73.17 51.44 43.46 72.61 53.37 42.07 72.50 54.57 42.60 73.33 2 0 31.39-999 ?-999 ?-999 ? O4 SO4 A 3 mGLY~A 90 51.84 42.10 74.36 52.46 41.37 74.67 49.41 42.44 74.40 49.18 41.43 73.73 50.72 42.58 75.15-999.99-999.99-999.99 1 0 31.80-999 ?-999 ?-999 ? O4 SO4 A 3 mASP~A 91 48.55 43.45 74.49 48.89 44.27 74.95 47.22 43.37 72.46 46.33 42.81 71.85 47.21 43.33 73.96 46.33 44.43 74.54 2 0 31.58-999 ?-999 ?-999 ? O4 SO4 A 3 mALA~A 92 48.23 44.01 71.86 48.84 44.51 72.48 48.51 42.49 70.00 47.76 42.02 69.15 48.40 43.96 70.41 49.61 44.71 69.97 2 0 31.65-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS~A 93 49.44 41.78 70.64 49.97 42.31 71.30 48.36 39.56 70.61 47.90 38.86 69.71 49.64 40.35 70.39 50.76 39.79 71.28 2 0 28.38-999 ?-999 ?-999 ? O4 SO4 A 3 mASN~A 94 47.79 39.69 71.81 48.20 40.39 72.40 45.41 39.10 71.39 44.66 38.16 71.14 46.68 38.86 72.21 46.39 39.04 73.67 2 0 26.79-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU~A 95 45.19 40.35 70.99 45.87 41.01 71.31 44.24 40.12 68.73 43.25 39.72 68.09 44.06 40.70 70.15 43.84 42.23 70.09 2 0 28.02-999 ?-999 ?-999 ? O4 SO4 A 3 mALA~A 96 45.49 40.10 68.26 46.18 40.51 68.86 45.53 37.99 67.00 44.98 37.42 66.04 45.81 39.51 66.97 47.25 39.81 66.60 2 0 26.64-999 ?-999 ?-999 ? O4 SO4 A 3 mLEU~A 97 45.85 37.35 68.12 46.26 37.94 68.81 44.12 35.65 68.36 43.64 34.74 67.66 45.62 35.93 68.31 46.31 35.41 69.58 3 0 23.15-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS~A 98 43.37 36.44 69.14 43.90 37.12 69.65 41.24 36.51 67.82 40.26 35.83 67.51 41.91 36.31 69.21 41.33 37.27 70.26 2 0 23.58-999 ?-999 ?-999 ? O4 SO4 A 3 mALA~A 99 41.78 37.40 67.01 42.57 37.87 67.40 41.46 36.44 64.74 40.55 36.10 63.96 41.26 37.65 65.67 41.91 38.94 65.08 2 0 24.67-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 100 42.62 35.77 64.83 43.30 36.22 65.41 41.83 33.41 64.53 41.29 32.69 63.66 42.84 34.49 64.12 44.27 33.99 64.32 2 0 21.44-999 ?-999 ?-999 ? O1 SO4 A 3 mGLU~A 101 41.56 33.29 65.84 42.08 33.90 66.44 39.15 32.66 65.84 38.37 31.74 65.51 40.57 32.32 66.33 40.60 32.17 67.86 2 0 19.45-999 ?-999 ?-999 ? O2 SO4 A 3 mASN~A 102 38.81 33.96 65.79 39.54 34.58 66.08 37.29 34.09 63.84 36.22 33.63 63.42 37.48 34.42 65.34 37.32 35.94 65.54 2 0 21.87-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU~A 103 38.34 34.33 63.05 39.12 34.75 63.52 38.09 32.47 61.43 37.33 32.06 60.55 38.34 33.99 61.63 39.67 34.44 60.99 2 0 21.40-999 ?-999 ?-999 ? O2 SO4 A 3 mLYS~A 104 38.72 31.67 62.26 39.32 32.15 62.90 37.09 29.83 62.58 36.47 29.02 61.88 38.54 30.22 62.24 39.53 29.57 63.21 2 0 17.61-999 ?-999 ?-999 ? O2 SO4 A 3 mASP~A 105 36.55 30.42 63.66 37.15 31.07 64.13 34.18 30.55 63.02 33.17 29.86 62.84 35.18 30.11 64.07 34.83 30.72 65.42 2 0 18.35-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 106 34.44 31.66 62.35 35.30 32.10 62.63 33.52 31.23 60.10 32.46 31.00 59.52 33.55 32.19 61.29 34.00 33.63 60.81 2 0 21.09-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 107 34.67 30.65 59.75 35.46 31.00 60.26 33.99 28.29 59.07 33.35 27.64 58.23 34.75 29.59 58.69 36.23 29.26 58.35 2 0 18.84-999 ?-999 ?-999 ? O2 SO4 A 3 mLEU~A 108 34.11 27.90 60.34 34.77 28.42 60.87 31.82 27.07 60.74 31.05 26.27 60.20 33.32 26.76 60.85 33.70 26.45 62.33 3 0 16.53-999 ?-999 ?-999 ? O2 SO4 A 3 mTYR~A 109 31.42 28.25 61.19 32.16 28.82 61.56 29.47 28.61 59.71 28.40 28.01 59.45 30.02 28.66 61.15 29.89 30.10 61.66 3 0 19.87-999 ?-999 ?-999 ? O2 SO4 A 3 mARG~A 110 30.22 29.23 58.80 31.09 29.57 59.15 29.61 28.04 56.68 28.80 27.90 55.79 29.76 29.39 57.41 30.70 30.35 56.65 2 0 21.45-999 ?-999 ?-999 ? O2 SO4 A 3 mSER~A 111 30.37 27.02 57.09 30.95 27.26 57.87 29.63 24.59 57.26 29.52 23.45 56.79 30.35 25.69 56.44 31.81 25.23 56.21 2 0 18.79-999 ?-999 ?-999 ? O2 SO4 A 3 mHIS~A 112 29.14 24.90 58.49 29.15 25.87 58.72 27.36 23.23 58.85 27.18 22.00 58.88 28.63 23.87 59.39 28.38 24.46 60.78 3 0 17.79-999 ?-999 ?-999 ? O2 SO4 A 3 mPHE~A 113 26.45 24.07 58.37 26.76 25.01 58.29 25.01 22.93 56.62 24.07 22.14 56.39 25.11 23.61 58.01 24.15 24.78 58.17 3 0 20.79-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 114 25.99 23.23 55.76 26.60 23.94 56.12 26.47 21.09 54.57 26.05 20.34 53.68 26.19 22.61 54.45 27.34 23.32 53.63 2 0 20.80-999 ?-999 ?-999 ? O2 SO4 A 3 mPHE~A 115 27.12 20.64 55.65 27.33 21.36 56.32 26.24 18.29 55.98 26.00 17.43 55.10 27.48 19.20 55.82 28.54 19.05 56.92 3 0 17.77-999 ?-999 ?-999 ? O2 SO4 A 3 mPRO~A 116 25.37 18.54 56.97 25.63 19.24 57.65 23.18 18.03 55.78 22.48 17.11 55.38 24.11 17.78 56.98 23.46 18.17 58.31 3 0 19.77-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 117 23.18 19.22 55.20 23.70 19.92 55.68 22.90 18.43 52.83 22.06 17.79 52.22 22.44 19.43 53.93 22.58 20.86 53.45 2 0 22.90-999 ?-999 ?-999 ? O2 SO4 A 3 mSER~A 118 24.21 18.30 52.62 24.77 18.94 53.16 24.49 15.89 52.05 24.08 15.10 51.18 24.80 17.33 51.69 26.31 17.51 51.58 2 0 21.60-999 ?-999 ?-999 ? O2 SO4 A 3 mLEU~A 119 24.59 15.54 53.33 24.87 16.27 53.95 22.83 13.84 53.54 22.51 12.67 53.21 24.32 14.17 53.76 24.70 13.89 55.23 3 0 20.46-999 ?-999 ?-999 ? O2 SO4 A 3 mSER~A 120 21.93 14.83 53.74 22.35 15.71 53.96 20.01 14.30 52.20 18.88 13.87 52.01 20.48 14.63 53.63 19.68 15.85 54.12 2 0 22.15-999 ?-999 ?-999 ? O4 PEG A 1 mLEU.A 121 20.88 14.49 51.22 21.72 14.95 51.50 20.57 12.53 49.79 19.93 11.99 48.89 20.61 14.06 49.86 21.65 14.58 48.88 3 0 25.67-999 ?-999 ?-999 ? O2 SO4 A 3 mPHE.A 122 21.20 11.86 50.76 21.49 12.46 51.50 20.95 9.68 51.98 20.63 8.50 51.92 21.46 10.41 50.74 22.99 10.17 50.63 3 0 24.40-999 ?-999 ?-999 ? O4 PEG A 1 mLEU.A 123 20.87 10.37 53.10 20.98 11.36 52.98 19.40 10.30 55.11 19.07 11.49 54.97 20.64 9.74 54.39 21.88 10.00 55.27 3 0 20.65-999 ?-999 ?-999 ? O4 PEG A 1 mASN~A 124 18.75 9.47 55.92 19.06 8.52 55.86 18.27 10.58 58.12 19.50 10.56 58.33 17.69 9.96 56.83 16.69 8.86 57.12 2 0 18.12-999 ?-999 ?-999 ? O4 PEG A 1 mGLU~A 125 17.43 11.12 59.00 16.46 10.98 58.80 18.71 10.95 61.12 19.70 11.37 61.73 17.96 11.86 60.16 16.85 12.64 60.89 2 0 15.06-999 ?-999 ?-999 ? O4 PEG A 1 mGLU~A 126 18.27 9.72 61.24 17.45 9.53 60.70 20.34 8.38 61.63 21.30 8.20 62.42 18.93 8.75 62.12 18.10 7.48 62.19 2 0 12.79-999 ?-999 ?-999 ? O4 PEG A 1 mGLN~A 127 20.47 8.22 60.31 19.61 8.31 59.80 22.71 9.15 59.81 23.90 8.98 60.04 21.77 7.94 59.71 21.59 7.46 58.25 2 0 15.58-999 ?-999 ?-999 ? O4 PEG A 1 mILE~A 128 22.20 10.37 59.60 21.25 10.36 59.30 23.53 11.64 61.24 24.70 11.90 61.45 23.00 11.60 59.81 22.22 12.90 59.46 3 0 16.02-999 ?-999 ?-999 ? O4 PEG A 1 mGLU~A 129 22.69 11.32 62.22 21.75 11.16 61.91 24.23 10.16 63.79 25.25 10.41 64.48 23.13 11.23 63.62 21.92 10.95 64.51 2 0 12.46-999 ?-999 ?-999 ? O4 PEG A 1 mALA~A 130 24.05 8.98 63.16 23.18 8.87 62.68 26.44 8.47 62.63 27.50 8.21 63.18 25.11 7.94 63.21 24.69 6.59 62.53 2 0 13.50-999 ?-999 ?-999 ? O4 PEG A 1 mVAL~A 131 26.39 9.27 61.56 25.48 9.44 61.20 28.28 10.81 62.00 29.50 10.76 62.18 27.61 9.84 61.00 27.39 10.55 59.65 3 0 15.00-999 ?-999 ?-999 ? O2 SO4 A 3 mLYS~A 132 27.49 11.63 62.68 26.52 11.54 62.46 28.68 11.82 64.83 29.76 12.19 65.31 28.03 12.59 63.66 26.94 13.49 64.20 2 0 13.92-999 ?-999 ?-999 ? O2 SO4 A 3 mASP~A 133 28.05 10.74 65.24 27.17 10.59 64.78 29.91 9.20 65.83 30.90 9.17 66.58 28.60 9.85 66.28 27.59 8.80 66.72 2 0 13.38-999 ?-999 ?-999 ? O4 PEG A 1 mGLY~A 134 29.93 8.70 64.59 29.06 8.74 64.11 32.32 9.09 63.99 33.45 8.72 64.29 31.16 8.15 64.01-999.99-999.99-999.99 1 0 11.84-999 ?-999 ?-999 ? O2 SO4 A 3 mMETA 135 32.08 10.35 63.67 31.13 10.53 63.40 33.54 11.83 65.11 34.55 12.53 65.23 33.10 11.36 63.70 32.65 12.57 62.87 2 0 9.01-999 ?-999 ?-999 ? O2 SO4 A 3 mTHR~A 136 32.78 11.49 66.13 32.01 10.91 65.86 33.20 10.73 68.46 32.93 10.81 69.67 33.05 11.93 67.51 31.96 12.91 67.98 2 0 9.58-999 ?-999 ?-999 ? O2 SO4 A 3 mTYR.A 137 33.60 9.60 67.87 33.66 9.66 66.87 32.80 7.86 69.49 33.12 7.21 70.48 33.91 8.40 68.58 35.21 8.56 69.39 3 0 10.30-999 ?-999 ?-999 ? O2 SO4 A 3 mGLY~A 138 31.52 8.12 69.18 31.41 8.67 68.35 30.40 8.10 71.47 29.82 7.44 72.35 30.41 7.63 70.01-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? O4 PEG A 1 mVAL~A 139 31.04 9.25 71.73 31.38 9.72 70.92 29.83 10.17 73.72 29.64 10.07 74.93 31.21 9.75 73.10 32.26 10.88 73.17 3 0 12.95-999 ?-999 ?-999 ? O4 PEG A 1 mVAL~A 140 28.85 10.55 72.89 29.09 10.56 71.92 26.93 9.75 74.19 26.62 9.87 75.40 27.52 10.92 73.42 26.55 11.46 72.35 3 0 9.47-999 ?-999 ?-999 ? O4 PEG A 1 mLYS~A 141 26.80 8.61 73.51 27.16 8.63 72.58 27.00 6.95 75.32 26.45 6.68 76.39 26.18 7.44 74.13 25.96 6.35 73.10 2 0 7.92-999 ?-999 ?-999 ? O4 PEG A 1 mVAL~A 142 28.32 6.87 75.15 28.66 7.18 74.26 29.01 7.20 77.47 28.88 6.67 78.57 29.17 6.36 76.21 30.64 6.32 75.76 3 0 11.10-999 ?-999 ?-999 ? O4 PEG A 1 mTHR~A 143 29.06 8.53 77.31 29.15 8.82 76.35 27.59 9.41 79.09 27.49 9.37 80.32 28.97 9.46 78.43 29.30 10.91 78.02 2 0 11.15-999 ?-999 ?-999 ? O4 PEG A 1 mTYR~A 144 26.54 9.38 78.27 26.77 9.37 77.30 24.94 8.10 79.62 24.46 8.16 80.77 25.17 9.37 78.79 24.14 9.43 77.66 3 0 -7.82-999 ?-999 ?-999 ? O4 PEG A 1s mGLU~A 145 25.32 6.96 79.06 25.74 7.04 78.16 25.93 5.61 81.04 25.44 5.14 82.07 25.10 5.72 79.77 25.32 4.53 78.85 2 0 8.83-999 ?-999 ?-999 ? O4 PEG A 1 mALA~A 146 27.18 6.10 81.00 27.46 6.47 80.11 27.44 6.96 83.27 27.47 6.61 84.45 28.04 6.09 82.18 29.50 6.54 81.85 2 0 12.37-999 ?-999 ?-999 ? O4 PEG A 1 mTHR~A 147 26.90 8.12 82.89 26.91 8.28 81.90 25.16 8.43 84.60 25.05 8.51 85.83 26.36 9.05 83.88 25.95 10.35 83.21 2 0 11.41-999 ?-999 ?-999 ? C3 PEG A 1 mLEU~A 148 24.28 7.79 83.82 24.51 7.83 82.85 23.51 5.88 85.25 22.89 5.61 86.29 23.09 7.10 84.36 22.13 6.68 83.22 3 0 9.98-999 ?-999 ?-999 ? C3 PEG A 1 mASP~A 149 24.57 5.18 84.86 24.97 5.50 84.00 25.70 4.50 86.98 25.62 3.78 87.98 25.10 4.06 85.64 26.18 3.35 84.82 2 0 13.25-999 ?-999 ?-999 ? C3 PEG A 1 mMETA 150 26.28 5.68 87.00 26.24 6.16 86.12 25.92 6.87 89.14 26.08 6.85 90.36 26.93 6.23 88.20 27.98 7.27 87.82 2 0 15.33-999 ?-999 ?-999 ? C4 PEG A 2 mILE~A 151 24.85 7.44 88.58 24.83 7.40 87.58 22.44 7.50 89.04 21.71 8.07 88.25 23.83 8.08 89.41 23.84 9.63 89.24 3 0 11.87-999 ?-999 ?-999 ? C4 PEG A 2 mPRO.A 152 22.08 6.34 89.61 22.73 5.95 90.26 19.56 6.56 89.76 18.46 6.32 89.28 20.78 5.76 89.27 20.80 4.39 89.95 3 0 9.75-999 ?-999 ?-999 ? C4 PEG A 2 mSER.A 153 19.75 7.49 90.69 20.71 7.59 90.98 18.23 9.51 90.38 17.32 10.20 90.76 18.64 8.30 91.22 18.95 8.77 92.66 2 0 7.15-999 ?-999 ?-999 ? C4 PEG A 2 mLEU.A 154 18.90 9.79 89.25 19.61 9.12 89.01 17.10 11.18 88.11 16.38 10.24 87.76 18.59 10.99 88.44 19.38 10.99 87.11 3 0 6.46-999 ?-999 ?-999 ? C4 PEG A 2 mLYS~A 155 16.66 12.43 88.21 17.33 13.08 88.58 15.23 12.85 86.27 16.23 13.05 85.58 15.32 12.79 87.79 14.93 14.15 88.39 2 0 4.00-999 ?-999 ?-999 ? O2 PEG A 2 mGLU~A 156 14.02 12.69 85.74 13.29 12.53 86.39 14.32 14.05 83.74 14.99 14.03 82.71 13.81 12.76 84.32 12.31 12.65 83.96 2 0 3.84-999 ?-999 ?-999 ? O1 PEG A 2s mGLU~A 157 13.98 15.16 84.37 13.44 15.04 85.20 15.94 16.58 83.80 16.48 17.25 82.92 14.41 16.45 83.85 13.76 17.61 84.62 2 0 -3.82-999 ?-999 ?-999 ? O1 PEG A 2s mGLU~A 158 16.64 15.94 84.74 16.07 15.46 85.41 18.67 15.16 83.60 19.58 15.59 82.91 18.12 15.97 84.77 18.62 15.47 86.13 2 0 6.50-999 ?-999 ?-999 ? O1 PEG A 2 mLYS~A 159 18.12 13.98 83.36 17.41 13.72 84.02 18.39 13.93 80.87 19.24 13.87 80.00 18.55 13.18 82.21 17.76 11.86 82.13 2 0 4.72-999 ?-999 ?-999 ? C2 PEG A 1 mVAL~A 160 17.27 14.64 80.74 16.65 14.59 81.52 18.01 16.58 79.37 18.52 16.81 78.29 17.00 15.43 79.54 15.55 15.98 79.57 3 0 -4.08-999 ?-999 ?-999 ? C2 PEG A 1s mGLN~A 161 18.31 17.28 80.45 17.78 17.01 81.25 20.72 17.83 80.08 21.44 18.43 79.28 19.32 18.36 80.42 19.40 19.08 81.76 2 0 7.66-999 ?-999 ?-999 ? C2 PEG A 1 mILE~A 162 21.10 16.73 80.74 20.42 16.38 81.39 22.52 15.69 79.01 23.53 15.94 78.32 22.40 16.10 80.50 22.63 14.88 81.42 3 0 7.79-999 ?-999 ?-999 ? C2 PEG A 1 mTYR~A 163 21.48 15.05 78.51 20.72 14.91 79.14 21.58 15.80 76.17 22.30 15.72 75.21 21.50 14.60 77.13 20.30 13.74 76.78 3 0 5.57-999 ?-999 ?-999 ? O2 PEG A 1 mALA~A 164 20.83 16.88 76.43 20.26 16.77 77.25 22.25 18.71 75.47 22.68 19.13 74.38 20.84 18.10 75.59 19.83 19.15 76.11 2 0 7.82-999 ?-999 ?-999 ? O2 PEG A 1 mTRP~A 165 22.99 18.75 76.58 22.54 18.39 77.40 25.34 18.39 75.82 26.27 18.87 75.17 24.34 19.31 76.55 24.81 19.61 77.97 3 0 10.81-999 ?-999 ?-999 ? O2 PEG A 1 mLEU~A 166 25.15 17.08 75.90 24.41 16.79 76.51 25.78 16.28 73.59 26.73 16.21 72.82 25.99 16.17 75.13 25.80 14.72 75.60 3 0 10.34-999 ?-999 ?-999 ? C3 PEG A 1 mVAL~A 167 24.53 16.46 73.18 23.87 16.40 73.93 24.78 18.02 71.27 25.36 18.08 70.16 24.16 16.71 71.76 22.61 16.71 71.59 3 0 9.97-999 ?-999 ?-999 ? C4 PEG A 1 mGLU~A 168 24.70 19.07 72.10 24.15 18.90 72.92 26.88 20.15 71.66 27.49 20.68 70.70 25.38 20.35 71.81 25.12 21.40 72.91 2 0 13.30-999 ?-999 ?-999 ? O2 PEG A 1 mALA~A 169 27.48 19.46 72.63 26.86 19.14 73.35 29.34 18.56 71.29 30.40 18.91 70.70 28.92 19.21 72.62 29.34 18.36 73.81 2 0 14.80-999 ?-999 ?-999 ? C4 PEG A 1 mARG~A 170 28.54 17.61 70.84 27.74 17.45 71.41 28.85 17.83 68.37 29.67 17.66 67.48 28.83 16.88 69.60 27.86 15.70 69.44 2 0 14.21-999 ?-999 ?-999 ? O4 PEG A 1 mGLU~A 171 27.99 18.85 68.33 27.35 18.88 69.09 29.36 20.52 67.18 29.92 20.69 66.08 28.01 19.81 67.24 26.84 20.84 67.31 2 0 15.79-999 ?-999 ?-999 ? O2 SO4 A 3 mPHE~A 172 29.93 20.90 68.33 29.38 20.76 69.15 32.39 20.43 68.07 33.31 20.71 67.32 31.29 21.47 68.32 31.61 22.30 69.61 3 0 14.21-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 173 32.34 19.27 68.72 31.54 19.16 69.31 33.53 17.82 67.11 34.63 17.62 66.62 33.38 18.27 68.58 33.08 17.03 69.46 2 0 10.97-999 ?-999 ?-999 ? O2 SO4 A 3 mMETA 174 32.42 17.62 66.40 31.59 17.81 66.92 33.31 18.17 64.11 33.89 17.79 63.10 32.51 17.15 64.97 31.08 16.87 64.38 2 0 10.32-999 ?-999 ?-999 ? O2 SO4 A 3 mASP~A 175 33.40 19.43 64.56 32.93 19.58 65.43 35.56 20.67 64.35 36.29 21.50 63.82 34.13 20.48 63.83 33.43 21.83 64.00 2 0 10.79-999 ?-999 ?-999 ? O2 SO4 A 3 mALA~A 176 35.95 19.92 65.40 35.27 19.26 65.72 38.40 19.51 65.13 38.17 18.68 64.24 37.29 20.07 66.01 37.33 19.44 67.42 2 0 8.64-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU~A 177 39.62 19.92 65.44 39.66 20.43 66.30 41.26 18.20 64.60 41.75 17.70 63.57 40.78 19.67 64.61 41.90 20.65 64.99 2 0 6.74-999 ?-999 ?-999 ? O2 SO4 A 3 mASN~A 178 41.14 17.53 65.74 40.64 18.02 66.46 41.10 15.51 67.13 40.31 16.11 67.84 41.70 16.18 65.89 43.25 16.26 66.02 2 0 -3.62-999 ?-999 ?-999 ? O2 SO4 A 3s mSER~A 179 41.46 14.25 67.35 42.13 13.92 66.68 41.07 14.09 69.81 40.10 14.12 70.61 40.96 13.43 68.45 41.73 12.09 68.45 2 0 -3.56-999 ?-999 ?-999 ? O4 SO4 A 3s mASN~A 180 42.26 14.61 70.10 42.95 14.47 69.39 41.54 16.50 71.60 40.99 16.65 72.71 42.49 15.33 71.35 43.93 15.85 71.41 2 0 5.93-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS~A 181 41.36 17.34 70.59 41.87 17.11 69.76 39.01 18.07 70.79 38.23 18.70 71.50 40.47 18.48 70.71 40.71 19.48 69.60 2 0 7.84-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS~A 182 38.66 16.98 70.12 39.38 16.62 69.52 37.00 15.99 71.72 35.95 16.38 72.29 37.32 16.40 70.26 37.16 15.22 69.29 2 0 8.24-999 ?-999 ?-999 ? O4 SO4 A 3 mHIS~A 183 37.92 15.24 72.34 38.71 15.01 71.76 37.75 15.95 74.72 36.98 15.90 75.68 37.77 14.82 73.74 38.81 13.80 74.11 3 0 9.80-999 ?-999 ?-999 ? O4 SO4 A 3 mALA~A 184 38.52 17.00 74.45 39.08 16.89 73.63 37.24 18.97 75.14 36.76 19.53 76.12 38.53 18.18 75.29 39.76 19.08 74.97 2 0 11.74-999 ?-999 ?-999 ? O4 SO4 A 3 mALA~A 185 36.67 19.04 73.93 37.22 18.63 73.20 34.25 18.97 74.58 33.50 19.60 75.33 35.33 19.69 73.74 34.94 19.80 72.19 2 0 13.09-999 ?-999 ?-999 ? O4 SO4 A 3 mPHE~A 186 34.18 17.63 74.50 34.79 17.20 73.83 33.59 17.15 76.83 32.70 17.32 77.64 33.25 16.90 75.35 33.26 15.39 75.04 3 0 14.41-999 ?-999 ?-999 ? O4 SO4 A 3 mGLY~A 187 34.87 17.24 77.16 35.49 17.10 76.38 34.73 18.81 79.14 34.33 18.84 80.32 35.32 17.54 78.55-999.99-999.99-999.99 1 0 15.66-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS~A 188 34.60 19.85 78.33 34.94 19.69 77.40 32.53 20.89 79.18 32.07 21.37 80.20 34.00 21.10 78.77 34.06 22.16 77.66 2 0 17.86-999 ?-999 ?-999 ? O4 SO4 A 3 mTYR~A 189 31.79 20.18 78.35 32.29 19.80 77.57 30.18 19.00 79.77 29.22 19.09 80.50 30.35 19.99 78.61 29.58 19.60 77.35 3 0 16.01-999 ?-999 ?-999 ? O2 PEG A 1 mLYS~A 190 31.11 18.04 79.92 31.82 18.01 79.21 31.29 17.87 82.39 30.66 17.56 83.41 31.03 17.13 81.06 31.94 15.92 80.87 2 0 15.68-999 ?-999 ?-999 ? C3 PEG A 1 mGLY~A 191 32.14 18.88 82.35 32.62 18.96 81.47 31.07 20.55 83.79 30.69 20.71 84.96 32.35 19.80 83.48-999.99-999.99-999.99 1 0 18.64-999 ?-999 ?-999 ? C2 PEG A 1 mARG~A 192 30.38 21.00 82.74 30.81 20.82 81.85 28.05 20.80 83.52 27.28 21.24 84.35 29.11 21.70 82.90 28.57 22.23 81.57 2 0 16.85-999 ?-999 ?-999 ? C2 PEG A 1 mILE~A 193 28.03 19.54 83.08 28.67 19.36 82.33 27.40 18.35 85.17 26.47 18.43 85.98 27.15 18.52 83.66 27.26 17.17 82.92 3 0 13.84-999 ?-999 ?-999 ? C2 PEG A 1 mASN~A 194 28.67 18.19 85.55 29.33 18.14 84.80 28.65 19.28 87.83 28.21 19.07 88.96 29.04 18.10 86.96 30.54 17.84 87.14 2 0 16.62-999 ?-999 ?-999 ? C2 PEG A 1 mASN~A 195 28.84 20.50 87.33 29.25 20.52 86.42 26.98 21.79 88.29 26.53 22.15 89.36 28.48 21.70 88.07 28.95 22.96 87.34 2 0 17.86-999 ?-999 ?-999 ? O1 PEG A 2 mTYR~A 196 26.23 21.43 87.25 26.78 21.24 86.44 24.28 20.32 88.33 23.41 20.61 89.15 24.76 21.33 87.29 24.26 20.94 85.89 3 0 14.24-999 ?-999 ?-999 ? O1 PEG A 2 mLEU~A 197 24.86 19.12 88.33 25.58 18.99 87.64 24.77 18.54 90.72 23.94 18.38 91.63 24.43 18.09 89.29 25.05 16.72 88.98 3 0 13.15-999 ?-999 ?-999 ? O1 PEG A 2 mALA~A 198 25.97 19.10 90.93 26.54 19.18 90.11 25.41 20.65 92.73 24.90 20.59 93.85 26.36 19.54 92.27 27.82 20.01 92.31 2 0 16.16-999 ?-999 ?-999 ? O1 PEG A 2 mLYS~A 199 25.11 21.61 91.84 25.59 21.54 90.97 22.77 22.11 92.54 22.04 22.69 93.34 24.15 22.67 92.18 24.02 23.74 91.09 2 0 15.41-999 ?-999 ?-999 ? O1 PEG A 2 mARG~A 200 22.42 20.96 91.98 23.08 20.58 91.33 21.25 19.38 93.50 20.37 18.57 93.70 21.16 20.34 92.31 20.63 19.64 91.10 2 0 12.06-999 ?-999 ?-999 ? O1 PEG A 2 mGLY~A 201 22.30 19.50 94.30 23.00 20.12 93.94 23.09 17.40 95.51 23.24 16.76 96.54 22.41 18.77 95.57-999.99-999.99-999.99 1 0 14.33-999 ?-999 ?-999 ? O1 PEG A 2 mTYR~A 202 23.52 16.93 94.35 23.32 17.51 93.56 25.66 15.80 94.83 26.32 16.80 94.54 24.23 15.66 94.29 24.28 15.12 92.86 3 0 14.22-999 ?-999 ?-999 ? C4 PEG A 2 mASN~A 203 26.13 14.80 95.60 25.43 14.11 95.81 28.25 13.74 95.18 28.18 12.52 95.36 27.52 14.71 96.08 27.56 14.26 97.56 2 0 17.47-999 ?-999 ?-999 ? C4 PEG A 2 mLEU~A 204 28.97 14.27 94.21 29.07 15.26 94.24 30.66 12.45 93.73 30.78 11.31 93.29 29.56 13.41 93.18 30.07 14.28 92.01 3 0 18.15-999 ?-999 ?-999 ? C4 PEG A 2 mTHR~A 205 31.42 12.90 94.73 31.27 13.85 94.97 31.73 10.79 95.96 32.15 9.64 95.71 32.41 12.01 95.39 33.16 12.76 96.49 2 0 21.29-999 ?-999 ?-999 ? C4 PEG A 2 mLYS~A 206 30.64 11.02 96.69 30.42 11.98 96.83 29.22 9.02 96.14 29.20 7.79 96.24 29.86 9.89 97.23 28.79 10.39 98.20 2 0 19.53-999 ?-999 ?-999 ? C4 PEG A 2 mGLU~A 207 28.67 9.64 95.10 28.71 10.64 95.11 29.07 7.92 93.42 28.75 6.78 93.12 28.06 8.86 94.04 27.45 9.74 92.94 2 0 16.74-999 ?-999 ?-999 ? C4 PEG A 2 mARG~A 208 30.29 8.41 93.20 30.38 9.38 93.43 31.78 6.42 93.60 32.09 5.32 93.14 31.37 7.56 92.65 32.63 8.37 92.39 2 0 19.74-999 ?-999 ?-999 ? C4 PEG A 2 mGLU~A 209 31.82 6.68 94.89 31.62 7.64 95.12 31.09 4.48 95.79 31.44 3.31 95.68 32.13 5.61 95.86 32.13 6.13 97.27 2 0 21.63-999 ?-999 ?-999 ? C4 PEG A 2 mGLU~A 210 29.82 4.86 95.80 29.67 5.85 95.82 28.69 3.12 94.47 28.29 1.95 94.47 28.75 3.88 95.77 27.40 4.53 96.05 2 0 19.05-999 ?-999 ?-999 ? C4 PEG A 2 mTRP~A 211 29.08 3.78 93.37 29.32 4.74 93.50 30.24 2.08 92.05 30.05 1.00 91.49 29.13 3.12 92.08 29.35 4.14 90.97 3 0 18.69-999 ?-999 ?-999 ? C4 PEG A 2 mALA~A 212 31.41 2.42 92.59 31.46 3.38 92.87 32.01 0.19 93.47 32.31 -0.95 93.05 32.51 1.45 92.75 33.69 2.08 93.54 2 0 22.51-999 ?-999 ?-999 ? C4 PEG A 2 mLYS~A 213 31.25 0.39 94.55 31.09 1.35 94.78 29.69 -1.49 94.47 29.68 -2.72 94.49 30.71 -0.72 95.31 30.06 -0.24 96.60 2 0 22.43-999 ?-999 ?-999 ? O4 PEG A 2 mARG~A 214 28.83 -0.78 93.74 28.90 0.22 93.84 28.62 -2.30 91.81 28.22 -3.42 91.52 27.88 -1.47 92.87 26.90 -0.50 92.18 2 0 19.84-999 ?-999 ?-999 ? O4 PEG A 2 mVAL~A 215 29.71 -1.76 91.26 29.95 -0.85 91.59 30.98 -3.83 90.81 30.81 -4.86 90.15 30.45 -2.49 90.26 31.60 -1.65 89.67 3 0 22.25-999 ?-999 ?-999 ? O4 PEG A 2 mLYS~A 216 31.59 -3.81 91.99 31.71 -2.89 92.38 30.92 -6.05 92.95 30.94 -7.18 92.45 32.05 -5.06 92.64 32.83 -4.77 93.93 2 0 25.20-999 ?-999 ?-999 ? O4 PEG A 2 mALA~A 217 29.94 -5.64 93.76 30.08 -4.72 94.12 28.11 -7.05 92.82 27.58 -8.16 92.83 28.78 -6.49 94.07 27.76 -5.74 94.93 2 0 23.80-999 ?-999 ?-999 ? O4 PEG A 2 mARG~A 218 28.12 -6.27 91.74 28.48 -5.36 91.93 28.56 -7.78 89.80 28.11 -8.57 88.98 27.64 -6.70 90.42 27.53 -5.47 89.51 2 0 22.63-999 ?-999 ?-999 ? O4 PEG A 2 mGLY~A 219 29.84 -7.77 90.18 30.10 -6.96 90.70 30.87 -9.21 88.38 31.18 -8.36 87.54 30.78 -8.86 89.85-999.99-999.99-999.99 1 0 26.24-999 ?-999 ?-999 ? O4 PEG A 1