HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-NOV-07 3BGH COMPND PUTATIVE NEURAMINYLLACTOSE-BINDING HEMAGGLUTININ HO COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: RESIDUES 25-249; COMPND 5 SYNONYM: PROTEIN HPAA; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; SOURCE 3 ORGANISM_TAXID: 85962; SOURCE 4 STRAIN: 26695; SOURCE 5 ATCC: 700392; SOURCE 6 GENE: HP_0410; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_VECTOR: PET; SOURCE 12 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,J.DICKEY,K.T.BAIN,C.MCKENZIE,R.ROMERO,D.SMITH, AUTHOR 2 S.WASSERMAN,J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH AUTHOR 3 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET SO4 A 1 5 HET SO4 B 2 5 HET SO4 A 3 5 HET SO4 A 4 5 HET SO4 B 5 5 SITE 1 AC1 4 LYS A 96 SER A 231 LYS A 232 HOH A 267 SITE 1 AC2 3 LYS B 96 SER B 231 LYS B 232 SITE 1 AC3 4 LYS A 233 HIS A 234 SER B 141 LYS B 144 SITE 1 AC4 5 SER A 141 LYS A 144 ARG A 182 LYS B 233 SITE 1 AC5 3 LYS B 221 HIS B 225 HOH B 266 mVAL.A 40 58.32 -19.58 51.70 59.17 -20.06 51.91 56.75 -17.91 52.52 56.83 -18.29 53.67 57.06 -18.87 51.38 55.87 -19.89 51.15 3 0 17.53-999 ?-999 ?-999 ? O4 SO4 A 4 mGLU.A 41 56.44 -16.66 52.21 56.50 -16.44 51.24 54.57 -15.40 53.14 53.97 -15.63 52.08 56.06 -15.71 53.26 56.91 -14.44 53.21 2 0 20.87-999 ?-999 ?-999 ? O4 SO4 A 4 mLEU.A 42 53.96 -14.93 54.22 54.54 -14.81 55.03 52.32 -13.63 53.06 53.17 -12.79 52.80 52.55 -14.62 54.19 52.09 -14.03 55.50 3 0 21.92-999 ?-999 ?-999 ? O4 SO4 A 4 mHIS.A 43 51.19 -13.73 52.36 50.59 -14.49 52.60 49.46 -12.39 51.22 48.80 -12.72 50.24 50.92 -12.75 51.33 51.49 -13.18 49.98 3 0 22.30-999 ?-999 ?-999 ? O4 SO4 A 4 mPHE.A 44 48.97 -11.67 52.23 49.62 -11.44 52.95 47.40 -9.94 51.49 47.08 -8.91 52.06 47.57 -11.27 52.26 47.05 -11.28 53.72 3 0 20.67-999 ?-999 ?-999 ? O3 SO4 A 1 mHIS.A 45 47.62 -10.00 50.17 47.89 -10.91 49.87 47.06 -9.29 47.86 47.69 -10.18 47.27 47.47 -8.83 49.27 48.76 -7.95 49.25 3 0 18.00-999 ?-999 ?-999 ? O3 SO4 A 1 mTYR.A 46 45.98 -8.72 47.34 45.52 -8.07 47.94 45.57 -7.73 45.26 45.05 -6.74 45.76 45.52 -9.06 46.01 44.10 -9.66 46.08 3 0 14.84-999 ?-999 ?-999 ? O3 SO4 A 1 mPRO.A 47 46.25 -7.68 44.09 46.64 -8.54 43.74 45.02 -5.86 42.87 44.48 -6.44 41.93 46.36 -6.37 43.42 47.36 -6.63 42.29 3 0 13.82-999 ?-999 ?-999 ? O3 SO4 A 1 mILE.A 48 44.49 -4.80 43.48 44.97 -4.50 44.30 43.67 -3.35 41.69 44.11 -2.21 41.76 43.29 -4.14 42.94 42.59 -3.23 44.00 3 0 10.52-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS.A 49 43.54 -4.00 40.54 43.20 -4.94 40.63 42.58 -2.79 38.67 41.57 -3.47 38.58 43.86 -3.37 39.27 44.53 -4.38 38.32 2 0 10.34-999 ?-999 ?-999 ? O1 SO4 A 1 mGLY.A 50 42.64 -1.52 38.26 43.54 -1.10 38.39 41.53 0.69 37.90 42.02 1.18 38.93 41.49 -0.82 37.69-999.99-999.99-999.99 1 0 8.29-999 ?-999 ?-999 ? O1 SO4 A 1 mLYS.A 51 41.02 1.42 36.91 40.70 0.87 36.14 40.04 3.37 38.10 38.96 2.81 38.30 40.93 2.89 36.95 40.42 3.43 35.60 2 0 9.26-999 ?-999 ?-999 ? O4 SO4 A 1 mGLN.A 52 40.50 4.39 38.84 41.45 4.63 38.66 38.39 5.57 39.12 38.45 6.00 37.96 39.65 5.08 39.82 40.39 6.26 40.47 2 0 9.77-999 ?-999 ?-999 ? O4 SO4 A 1 mGLU.A 53 37.24 5.49 39.80 37.36 5.22 40.75 35.37 7.05 39.79 35.57 7.31 40.99 35.95 5.77 39.19 34.99 4.59 39.42 2 0 8.23-999 ?-999 ?-999 ? O4 SO4 A 1 mPRO.A 54 34.67 7.86 38.98 34.62 7.59 38.02 33.24 8.74 40.79 32.43 7.80 40.78 34.04 9.06 39.52 33.10 9.51 38.40 3 0 11.04-999 ?-999 ?-999 ? O4 SO4 A 1 mLYS.A 55 33.46 9.52 41.85 34.12 10.25 41.68 31.27 9.23 43.01 30.60 10.23 42.77 32.79 9.32 43.15 33.19 10.42 44.15 2 0 12.31-999 ?-999 ?-999 ? O4 SO4 A 1 mASN.A 56 30.72 8.01 43.16 31.35 7.33 43.54 28.28 8.09 43.84 27.08 7.93 43.62 29.32 7.73 42.79 29.13 6.28 42.34 2 0 11.34-999 ?-999 ?-999 ? O4 SO4 A 1 mSER.A 57 28.77 8.54 44.99 29.75 8.39 45.09 27.32 8.27 47.06 26.78 8.74 48.07 27.94 9.19 46.01 26.88 10.11 45.36 2 0 14.57-999 ?-999 ?-999 ? O4 SO4 A 1 mHIS.A 58 27.38 6.96 46.84 27.79 6.71 45.97 27.90 5.75 48.96 29.10 5.66 48.69 26.88 6.00 47.83 26.52 4.71 47.14 3 0 14.05-999 ?-999 ?-999 ? O4 SO4 A 1 mLEU^A 59 27.42 5.68 50.21 26.44 5.89 50.27 28.01 3.86 51.85 26.86 3.50 52.11 28.26 5.32 51.37 28.01 6.28 52.55 3 0 15.97-999 ?-999 ?-999 ? O4 SO4 A 1 mVAL^A 60 29.07 3.05 51.99 29.93 3.44 51.66 29.67 1.56 53.92 30.80 2.00 54.05 28.93 1.70 52.58 29.37 0.54 51.63 3 0 15.14-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL^A 61 29.01 0.96 54.89 28.06 0.74 54.67 30.34 -0.69 56.10 29.74 -1.69 55.73 29.64 0.67 56.17 28.60 0.66 57.29 3 0 17.95-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU^A 62 31.62 -0.71 56.47 32.00 0.17 56.73 32.76 -2.30 57.89 33.38 -1.50 58.57 32.39 -1.95 56.47 33.65 -1.76 55.64 3 0 17.41-999 ?-999 ?-999 ? O3 SO4 A 1 mILE^A 63 32.34 -3.47 58.35 31.82 -3.99 57.67 33.85 -4.88 59.66 34.07 -5.54 58.65 32.63 -3.96 59.70 31.42 -4.68 60.30 3 0 20.54-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU.A 64 34.66 -4.89 60.72 34.35 -4.33 61.49 35.50 -7.14 60.66 34.65 -7.56 61.44 35.90 -5.67 60.74 36.72 -5.37 62.01 2 0 21.78-999 ?-999 ?-999 ? O3 SO4 A 1 mPRO.A 65 36.08 -7.92 59.72 36.81 -7.47 59.20 36.01 -10.15 60.71 37.07 -9.98 61.32 35.69 -9.30 59.49 36.57 -9.74 58.32 3 0 21.18-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS^A 66 35.09 -11.03 61.08 34.24 -10.94 60.55 35.56 -13.40 61.54 34.62 -14.05 61.08 35.28 -12.02 62.14 34.01 -12.10 62.98 2 0 24.48-999 ?-999 ?-999 ? O3 SO4 A 1 mILE^A 67 36.83 -13.81 61.50 37.48 -13.15 61.88 37.90 -15.95 62.02 39.03 -15.70 62.39 37.22 -15.10 60.94 38.21 -14.98 59.74 3 0 24.31-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU^A 68 37.19 -16.96 62.51 36.26 -17.00 62.16 38.74 -18.85 62.81 38.75 -19.00 61.59 37.73 -17.92 63.47 36.59 -18.74 64.07 2 0 23.34-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^A 69 39.62 -19.47 63.60 39.46 -19.31 64.57 40.76 -21.51 63.96 40.22 -21.45 65.06 40.69 -20.31 63.06 42.06 -19.61 63.05 3 0 22.55-999 ?-999 ?-999 ? O4 SO4 B 5 mASN.A 70 41.35 -22.62 63.51 41.64 -22.59 62.55 42.97 -23.74 65.01 43.76 -22.85 64.70 41.56 -23.76 64.39 41.28 -25.08 63.66 2 0 21.56-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS.A 71 43.29 -24.71 65.86 42.67 -25.50 65.82 45.85 -24.59 66.11 46.85 -24.15 66.68 44.46 -24.62 66.78 44.38 -25.76 67.81 2 0 24.28-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL.A 72 45.88 -25.06 64.88 44.97 -25.28 64.53 47.61 -23.88 63.54 48.81 -23.74 63.25 47.09 -25.22 64.08 46.74 -26.27 63.01 3 0 23.41-999 ?-999 ?-999 ? O4 SO4 A 4 mILE.A 73 46.71 -22.89 63.45 45.83 -23.15 63.83 47.32 -20.47 63.92 46.54 -20.23 64.82 46.98 -21.56 62.85 45.76 -21.08 61.98 3 0 23.88-999 ?-999 ?-999 ? O4 SO4 A 4 mPRO~A 74 48.48 -19.82 63.82 49.07 -20.12 63.06 47.81 -17.60 64.76 47.37 -17.18 63.70 48.83 -18.74 64.77 50.19 -18.23 64.28 3 0 26.64-999 ?-999 ?-999 ? O4 SO4 A 4 mGLU~A 75 47.45 -17.12 65.94 47.85 -17.62 66.71 46.95 -14.76 65.26 46.08 -14.01 64.79 46.55 -15.97 66.10 46.47 -15.54 67.56 2 0 29.64-999 ?-999 ?-999 ? O4 SO4 A 4 mSER~A 76 48.25 -14.56 65.07 48.87 -15.22 65.49 48.25 -13.53 62.81 48.02 -12.50 62.16 48.67 -13.41 64.28 50.15 -13.24 64.38 2 0 29.54-999 ?-999 ?-999 ? O4 SO4 A 4 mTYR~A 77 48.17 -14.77 62.30 48.41 -15.49 62.94 46.31 -14.62 60.74 45.96 -13.96 59.78 47.76 -15.01 60.90 47.93 -16.46 60.46 3 0 26.16-999 ?-999 ?-999 ? O4 SO4 A 4 mGLN~A 78 45.50 -15.01 61.71 45.93 -15.56 62.43 43.98 -13.14 61.67 43.33 -12.62 60.75 44.10 -14.67 61.74 43.46 -15.22 62.99 2 0 27.24-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS~A 79 44.62 -12.43 62.62 45.12 -13.00 63.28 45.01 -10.30 61.38 44.35 -9.40 60.89 44.59 -10.97 62.70 45.47 -10.47 63.85 2 0 27.01-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU~A 80 46.09 -10.79 60.79 46.49 -11.59 61.23 45.76 -10.52 58.36 45.58 -9.68 57.47 46.63 -10.19 59.60 48.08 -10.63 59.49 2 0 25.14-999 ?-999 ?-999 ? O3 SO4 A 1 mPHE~A 81 45.20 -11.73 58.33 45.58 -12.35 59.02 42.89 -11.23 57.54 42.34 -10.77 56.55 44.15 -12.11 57.39 43.82 -13.61 57.59 3 0 22.72-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU~A 82 42.42 -11.00 58.76 42.91 -11.48 59.49 41.57 -8.63 58.65 40.69 -7.91 58.18 41.26 -10.10 58.97 40.74 -10.14 60.39 2 0 22.20-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS~A 83 42.79 -8.18 58.95 43.41 -8.88 59.31 43.35 -6.50 57.28 42.88 -5.49 56.79 43.18 -6.78 58.75 44.47 -6.41 59.54 2 0 22.06-999 ?-999 ?-999 ? O3 SO4 A 1 mSER~A 84 44.00 -7.40 56.55 44.32 -8.21 57.05 42.90 -7.09 54.33 42.80 -6.26 53.43 44.19 -7.18 55.13 45.13 -8.22 54.56 2 0 19.53-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU~A 85 41.91 -7.92 54.65 42.12 -8.49 55.45 39.90 -6.69 54.10 39.27 -6.15 53.20 40.64 -7.99 53.91 39.76 -9.16 54.41 3 0 16.93-999 ?-999 ?-999 ? O3 SO4 A 1 mPHE~A 86 40.00 -6.19 55.32 40.60 -6.72 55.92 39.86 -3.78 54.99 39.09 -2.97 54.47 39.32 -5.00 55.76 39.54 -4.90 57.25 3 0 17.62-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU~A 87 41.17 -3.66 54.89 41.70 -4.43 55.23 41.58 -2.52 52.81 41.14 -1.55 52.19 41.75 -2.45 54.31 43.23 -2.28 54.68 3 0 17.28-999 ?-999 ?-999 ? O3 SO4 A 1 mGLN~A 88 41.89 -3.67 52.25 42.25 -4.36 52.88 40.30 -3.73 50.33 40.09 -3.21 49.24 41.72 -3.91 50.84 42.22 -5.28 50.50 2 0 14.28-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU~A 89 39.31 -4.17 51.09 39.59 -4.64 51.93 37.57 -2.51 50.75 36.75 -2.05 49.96 37.95 -3.97 50.69 36.99 -4.82 51.51 3 0 12.34-999 ?-999 ?-999 ? O3 SO4 A 1 mSER~A 90 38.13 -1.78 51.70 38.65 -2.29 52.38 38.61 0.26 50.42 37.94 1.01 49.71 37.97 -0.33 51.69 38.49 0.30 52.97 2 0 13.71-999 ?-999 ?-999 ? O3 SO4 A 1 mSER~A 91 39.84 -0.15 50.09 40.23 -0.81 50.73 39.83 0.05 47.60 39.76 0.90 46.71 40.54 0.37 48.89 41.96 -0.14 48.76 2 0 12.67-999 ?-999 ?-999 ? O3 SO4 A 1 mPHE~A 92 39.35 -1.18 47.50 39.59 -1.79 48.26 37.29 -0.72 46.25 36.97 -0.24 45.17 38.54 -1.60 46.38 38.10 -3.05 46.56 3 0 9.05-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU~A 93 36.60 -0.50 47.36 36.98 -0.91 48.19 35.62 1.74 46.92 35.03 2.22 45.96 35.37 0.28 47.33 34.64 0.16 48.66 3 0 9.26-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU~A 94 36.51 2.41 47.62 36.86 1.90 48.41 37.34 3.83 45.82 36.76 4.61 45.08 36.95 3.75 47.28 38.09 4.18 48.18 2 0 11.54-999 ?-999 ?-999 ? O3 SO4 A 1 mARG~A 95 38.27 2.99 45.37 38.67 2.40 46.07 37.42 2.76 43.04 37.55 2.79 41.82 38.64 2.95 43.96 39.67 1.86 43.71 2 0 9.55-999 ?-999 ?-999 ? O4 SO4 A 1 mLYS.A 96 36.25 2.56 43.62 36.24 2.66 44.61 34.02 3.30 43.03 32.93 3.22 42.47 35.08 2.23 42.82 34.56 0.84 43.20 2 0 -6.70-999 ?-999 ?-999 ? O4 SO4 A 1s mGLY.A 97 34.38 4.27 43.86 35.16 4.06 44.45 32.96 5.82 45.20 32.51 6.94 45.43 33.68 5.55 43.90-999.99-999.99-999.99 1 0 9.51-999 ?-999 ?-999 ? O4 SO4 A 1 mTYR.A 98 32.88 4.80 46.05 33.39 3.99 45.77 32.79 5.62 48.40 34.01 5.78 48.41 32.09 4.87 47.28 31.72 3.45 47.75 3 0 11.55-999 ?-999 ?-999 ? O4 SO4 A 1 mSER^A 99 32.00 6.10 49.35 31.03 6.14 49.12 32.53 5.27 51.49 31.59 4.49 51.39 32.57 6.52 50.63 31.76 7.64 51.30 2 0 15.22-999 ?-999 ?-999 ? O4 SO4 A 1 mVAL^A 100 33.53 5.10 52.33 34.20 5.84 52.35 33.85 4.32 54.62 34.81 5.03 54.92 33.63 3.91 53.16 34.78 3.01 52.68 3 0 15.91-999 ?-999 ?-999 ? O3 SO4 A 1 mSER^A 101 32.97 3.86 55.50 32.20 3.37 55.08 33.37 2.70 57.61 32.66 1.72 57.38 33.11 4.05 56.93 31.86 4.70 57.51 2 0 19.37-999 ?-999 ?-999 ? O3 SO4 A 1 mGLN^A 102 34.40 2.70 58.45 34.77 3.61 58.62 34.61 1.49 60.55 34.73 2.49 61.23 34.95 1.52 59.06 36.47 1.52 58.93 2 0 20.61-999 ?-999 ?-999 ? O3 SO4 A 1 mPHE^A 103 34.18 0.34 61.05 34.06 -0.38 60.36 34.34 -1.25 62.85 34.55 -2.07 61.96 33.92 0.16 62.48 32.44 0.41 62.79 3 0 23.61-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS.A 104 34.48 -1.54 64.14 34.31 -0.78 64.77 33.68 -3.80 64.94 33.82 -5.02 64.93 34.86 -2.89 64.55 35.94 -2.89 65.63 2 0 25.41-999 ?-999 ?-999 ? O3 SO4 A 1 mASP~A 105 32.54 -3.19 65.28 32.61 -2.19 65.30 30.14 -3.07 65.11 30.28 -1.85 64.96 31.31 -3.92 65.61 31.19 -4.18 67.12 2 0 26.51-999 ?-999 ?-999 ? O3 SO4 A 1 mALA~A 106 28.99 -3.69 64.85 29.00 -4.67 65.04 27.24 -1.98 65.33 26.61 -0.98 64.97 27.82 -2.96 64.32 26.76 -3.92 63.82 2 0 25.77-999 ?-999 ?-999 ? O3 SO4 A 1 mSER~A 107 27.45 -2.28 66.60 27.96 -3.13 66.73 27.72 -0.09 67.76 27.21 0.87 68.34 26.99 -1.44 67.70 27.14 -2.19 69.03 2 0 29.33-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU~A 108 28.91 -0.02 67.17 29.23 -0.88 66.78 29.20 2.17 65.98 29.79 3.24 65.78 29.66 1.25 67.11 31.17 1.02 66.95 2 0 28.62-999 ?-999 ?-999 ? O3 SO4 A 1 mILE~A 109 28.17 1.77 65.24 27.77 0.89 65.49 26.75 3.68 64.68 25.68 3.35 65.21 27.70 2.61 64.14 27.05 1.81 62.99 3 0 26.38-999 ?-999 ?-999 ? O3 SO4 A 1 mPRO~A 110 27.15 4.96 64.56 28.07 5.07 64.20 25.09 6.28 64.00 25.18 6.01 62.79 26.28 6.08 64.95 27.23 7.29 64.89 3 0 28.48-999 ?-999 ?-999 ? O3 SO4 A 1 mGLN~A 111 23.99 6.77 64.58 24.09 6.94 65.56 22.95 7.87 62.60 22.42 7.55 61.53 22.75 7.03 63.84 21.73 7.72 64.74 2 0 28.95-999 ?-999 ?-999 ? O3 SO4 A 1 mASP~A 112 23.72 8.94 62.73 24.05 9.12 63.66 24.44 8.93 60.37 24.02 9.20 59.24 24.04 9.78 61.58 25.19 10.72 61.91 2 0 27.79-999 ?-999 ?-999 ? O3 SO4 A 1 mILE~A 113 25.26 7.92 60.64 25.51 7.85 61.60 24.61 6.07 59.17 24.29 6.05 58.00 25.74 7.00 59.62 26.98 6.21 60.08 3 0 24.33-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS~A 114 23.98 5.35 60.10 24.35 5.46 61.03 21.87 5.19 58.79 21.42 4.58 57.81 22.84 4.49 59.76 22.06 4.03 61.00 2 0 24.57-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU~A 115 21.55 6.45 59.06 22.04 6.84 59.84 21.01 7.43 56.81 20.18 7.53 55.90 20.56 7.20 58.25 20.17 8.53 58.91 2 0 25.48-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS~A 116 22.33 7.51 56.61 22.88 7.29 57.42 23.41 6.72 54.44 23.41 6.82 53.21 22.89 7.89 55.31 23.97 8.97 55.52 2 0 22.36-999 ?-999 ?-999 ? O4 SO4 A 1 mALA~A 117 23.85 5.63 55.07 23.65 5.63 56.05 23.63 3.80 53.41 22.44 3.69 53.66 24.54 4.54 54.38 25.13 3.57 55.38 2 0 19.45-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU.A 118 24.19 3.32 52.31 25.12 3.62 52.14 23.36 1.02 52.03 22.31 0.40 51.99 23.46 2.42 51.43 24.16 2.32 50.08 3 0 16.96-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU^A 119 24.45 0.56 52.64 25.08 1.27 52.94 25.65 -0.97 54.03 26.49 -0.09 54.25 24.70 -0.84 52.85 25.36 -1.37 51.58 3 0 16.49-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL^A 120 25.47 -2.03 54.81 24.60 -2.51 54.66 26.94 -3.83 55.35 26.14 -4.73 55.20 26.47 -2.46 55.78 25.89 -2.60 57.17 3 0 18.06-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU^A 121 28.24 -3.97 55.13 28.76 -3.12 55.21 29.54 -5.76 56.04 30.15 -5.02 56.81 28.86 -5.22 54.79 29.86 -5.03 53.68 3 0 16.35-999 ?-999 ?-999 ? O3 SO4 A 1 mARG^A 122 29.44 -7.07 56.21 29.20 -7.56 55.37 30.00 -9.22 57.24 29.13 -10.03 56.91 29.66 -7.73 57.49 28.39 -7.52 58.35 2 0 19.13-999 ?-999 ?-999 ? O3 SO4 A 1 mMET^A 123 31.29 -9.54 57.38 31.83 -8.80 57.77 32.16 -11.70 58.25 32.88 -11.28 59.16 31.86 -10.82 57.02 33.16 -10.60 56.22 2 0 19.27-999 ?-999 ?-999 ? O3 SO4 A 1 mASP^A 124 31.60 -12.91 58.26 30.98 -13.08 57.50 32.19 -15.26 58.71 31.74 -15.61 57.61 31.86 -13.88 59.29 30.67 -13.97 60.26 2 0 22.16-999 ?-999 ?-999 ? O4 SO4 A 3 mGLY^A 125 32.96 -16.05 59.45 33.24 -15.65 60.32 34.49 -18.02 59.77 34.77 -17.68 60.92 33.34 -17.38 59.01-999.99-999.99-999.99 1 0 20.60-999 ?-999 ?-999 ? O4 SO4 B 5 mASN^A 126 35.15 -18.97 59.11 34.82 -19.15 58.19 37.06 -20.36 58.70 36.58 -20.68 57.60 36.26 -19.68 59.72 35.77 -20.75 60.74 2 0 19.60-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL^A 127 38.31 -20.60 59.06 38.57 -20.18 59.93 39.98 -22.31 59.19 40.43 -21.89 60.26 39.20 -21.41 58.26 40.10 -20.57 57.30 3 0 18.80-999 ?-999 ?-999 ? O4 SO4 B 5 mALA^A 128 40.08 -23.58 58.83 39.65 -23.81 57.96 41.71 -25.32 58.74 41.43 -25.52 57.57 40.78 -24.55 59.64 39.80 -25.46 60.31 2 0 18.02-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^A 129 42.84 -25.73 59.30 42.99 -25.41 60.23 43.89 -27.95 59.25 44.07 -28.09 60.46 43.77 -26.56 58.57 45.10 -25.81 58.34 3 0 18.42-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^A 130 43.67 -28.99 58.44 43.37 -28.72 57.52 45.21 -30.83 58.38 45.65 -30.52 57.28 43.85 -30.37 58.85 42.78 -31.24 58.25 3 0 16.96-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU^A 131 45.88 -31.58 59.23 45.36 -31.83 60.05 47.32 -33.46 58.75 46.48 -34.21 59.26 47.26 -31.98 59.00 48.15 -31.58 60.19 2 0 17.06-999 ?-999 ?-999 ? O4 SO4 A 4 mASP^A 132 48.30 -33.86 57.94 48.73 -33.12 57.42 47.63 -36.15 57.20 47.18 -37.15 57.79 48.72 -35.26 57.82 49.22 -35.82 59.18 2 0 15.63-999 ?-999 ?-999 ? O4 SO4 A 4 mILE^A 133 47.22 -35.77 56.00 47.57 -34.88 55.71 47.22 -37.18 54.09 48.06 -36.47 53.51 46.33 -36.58 55.19 45.21 -35.72 54.56 3 0 14.17-999 ?-999 ?-999 ? O4 SO4 A 4 mVAL^A 134 47.03 -38.48 53.85 46.32 -38.89 54.43 46.95 -39.44 51.56 45.75 -39.66 51.60 47.77 -39.24 52.84 48.24 -40.62 53.42 3 0 12.55-999 ?-999 ?-999 ? O4 SO4 A 4 mGLU^A 135 47.62 -39.34 50.42 48.57 -39.08 50.53 47.82 -40.74 48.52 48.95 -40.53 48.03 47.01 -39.60 49.14 47.07 -38.35 48.24 2 0 9.98-999 ?-999 ?-999 ? O2 SO4 A 4 mGLU.A 136 47.26 -41.94 48.58 46.38 -41.97 49.04 48.40 -42.87 46.60 47.79 -42.08 45.86 47.92 -43.11 48.01 46.99 -44.32 48.10 2 0 10.98-999 ?-999 ?-999 ? O2 SO4 A 4 mSER.A 137 49.50 -43.52 46.22 49.91 -44.07 46.95 49.17 -44.14 43.85 48.39 -45.00 44.19 50.03 -43.41 44.87 51.46 -43.96 44.77 2 0 9.15-999 ?-999 ?-999 ? O2 SO4 A 4 mASP.A 138 49.35 -43.78 42.58 49.96 -43.00 42.45 49.59 -44.42 40.29 50.67 -43.92 40.38 48.69 -44.51 41.51 47.30 -43.93 41.26 2 0 9.79-999 ?-999 ?-999 ? O2 SO4 A 4 mALA.A 139 49.13 -44.87 39.14 48.18 -45.20 39.19 50.74 -43.63 37.62 51.77 -43.72 36.99 49.95 -44.88 37.93 49.11 -45.25 36.74 2 0 10.48-999 ?-999 ?-999 ? O2 SO4 A 4 mLEU.A 140 50.26 -42.46 38.03 49.46 -42.54 38.62 51.55 -40.41 38.78 52.56 -39.71 38.57 50.87 -41.17 37.62 49.86 -40.25 36.94 3 0 7.17-999 ?-999 ?-999 ? O2 SO4 A 4 mSER.A 141 51.01 -40.56 39.98 50.31 -41.27 40.04 52.06 -40.56 42.20 51.64 -41.69 42.49 51.42 -39.73 41.10 50.22 -38.96 41.66 2 0 -4.68-999 ?-999 ?-999 ? O2 SO4 A 4s mGLU.A 142 53.08 -39.98 42.82 53.37 -39.11 42.42 52.72 -40.48 45.16 51.86 -39.61 45.16 53.70 -40.60 44.00 55.04 -39.89 44.33 2 0 6.31-999 ?-999 ?-999 ? O3 SO4 A 4 mGLU.A 143 52.86 -41.36 46.15 53.47 -42.13 45.95 52.61 -39.86 48.00 53.79 -39.48 47.93 52.18 -41.19 47.40 52.54 -42.32 48.35 2 0 8.67-999 ?-999 ?-999 ? O2 SO4 A 4 mLYS^A 144 51.66 -39.13 48.56 50.73 -39.49 48.49 51.22 -37.68 50.48 50.11 -38.23 50.61 52.01 -37.90 49.22 51.93 -36.70 48.27 2 0 -7.99-999 ?-999 ?-999 ? O4 SO4 A 4s mVAL^A 145 51.82 -36.96 51.43 52.78 -36.76 51.26 50.88 -35.03 52.43 51.72 -34.34 51.83 51.12 -36.52 52.63 51.94 -36.80 53.86 3 0 10.50-999 ?-999 ?-999 ? O4 SO4 A 4 mILE^A 146 49.71 -34.55 52.85 49.14 -35.22 53.33 48.70 -32.56 53.88 48.31 -33.28 54.78 49.32 -33.15 52.63 48.27 -33.00 51.50 3 0 10.32-999 ?-999 ?-999 ? O4 SO4 A 4 mASP^A 147 48.63 -31.23 53.92 49.26 -30.76 53.31 46.59 -29.97 53.92 46.79 -29.73 52.73 47.72 -30.53 54.79 48.44 -29.41 55.53 2 0 13.17-999 ?-999 ?-999 ? O4 SO4 A 4 mMET^A 148 45.41 -29.78 54.49 45.40 -29.93 55.48 43.31 -28.54 54.57 43.06 -28.87 55.73 44.24 -29.38 53.72 43.48 -30.62 53.19 2 0 14.11-999 ?-999 ?-999 ? O4 SO4 A 4 mSER^A 149 42.75 -27.49 53.97 43.01 -27.35 53.02 40.37 -27.08 54.65 39.92 -27.84 53.77 41.84 -26.64 54.68 41.89 -25.28 54.06 2 0 15.64-999 ?-999 ?-999 ? O4 SO4 B 5 mSER^A 150 39.62 -26.51 55.58 40.14 -26.10 56.32 37.76 -25.09 55.95 38.61 -24.29 56.36 38.16 -26.50 55.52 37.58 -27.55 56.46 2 0 13.41-999 ?-999 ?-999 ? O4 SO4 B 5 mGLY^A 151 36.48 -24.80 55.90 35.90 -25.54 55.55 35.17 -22.85 55.21 34.99 -23.38 54.15 35.95 -23.53 56.31-999.99-999.99-999.99 1 0 14.89-999 ?-999 ?-999 ? O4 SO4 B 5 mTYR^A 152 34.73 -21.65 55.47 35.14 -21.20 56.26 33.53 -19.60 55.18 33.46 -19.35 56.38 33.72 -21.05 54.67 32.42 -21.88 54.79 3 0 15.93-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^A 153 33.51 -18.65 54.26 33.67 -18.98 53.32 31.94 -16.77 54.08 31.54 -17.02 52.93 33.26 -17.26 54.59 34.37 -16.39 54.03 3 0 18.95-999 ?-999 ?-999 ? O4 SO4 A 3 mASN^A 154 31.26 -16.04 54.94 31.68 -15.93 55.84 30.02 -13.94 54.64 30.16 -13.35 55.73 30.01 -15.45 54.57 28.92 -15.98 55.47 2 0 17.42-999 ?-999 ?-999 ? O4 SO4 A 3 mLEU^A 155 29.82 -13.31 53.49 29.85 -13.90 52.68 28.08 -11.53 53.54 27.32 -11.85 52.64 29.58 -11.87 53.43 30.17 -11.32 52.15 3 0 15.80-999 ?-999 ?-999 ? O4 SO4 A 3 mASN^A 156 27.67 -10.85 54.64 28.39 -10.70 55.32 26.02 -8.96 54.30 26.77 -8.04 54.60 26.28 -10.39 54.78 25.74 -10.60 56.22 2 0 16.74-999 ?-999 ?-999 ? O4 SO4 A 3 mPHE^A 157 24.95 -8.78 53.53 24.47 -9.63 53.29 23.37 -7.03 53.94 22.31 -7.65 53.94 24.53 -7.47 53.07 24.10 -7.50 51.58 3 0 15.60-999 ?-999 ?-999 ? O4 SO4 A 3 mVAL^A 158 23.56 -5.95 54.68 24.41 -5.45 54.47 22.08 -4.12 55.46 22.84 -3.18 55.17 22.62 -5.53 55.70 23.25 -5.62 57.12 3 0 18.91-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU.A 159 20.76 -4.00 55.56 20.29 -4.87 55.66 20.27 -1.99 56.88 19.90 -2.49 57.93 20.06 -2.71 55.54 18.60 -2.88 55.09 2 0 20.42-999 ?-999 ?-999 ? O4 SO4 A 3 mPRO.A 160 20.96 -0.84 56.84 21.04 -0.48 55.91 20.58 0.25 59.14 20.93 0.14 60.32 21.54 -0.16 58.02 22.22 1.08 57.41 3 0 22.58-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS.A 161 19.39 0.71 58.78 19.19 0.71 57.80 17.81 0.00 60.53 17.87 -0.09 61.77 18.47 1.17 59.82 17.44 2.16 59.25 2 0 25.98-999 ?-999 ?-999 ? O3 SO4 A 1 mSER.A 162 17.24 -0.91 59.76 17.34 -0.74 58.78 17.44 -3.16 60.83 17.03 -4.00 61.63 16.51 -2.05 60.35 15.46 -2.61 59.38 2 0 25.89-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU.A 163 18.69 -3.14 60.37 18.91 -2.33 59.83 19.25 -5.58 59.94 19.80 -6.62 60.26 19.64 -4.24 60.63 19.85 -4.43 62.14 2 0 24.50-999 ?-999 ?-999 ? O4 SO4 A 3 mASP.A 164 18.31 -5.53 59.01 17.95 -4.61 58.85 18.93 -7.22 57.32 19.53 -6.44 56.58 17.86 -6.70 58.28 16.65 -6.35 57.44 2 0 22.24-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^A 165 19.15 -8.52 57.33 18.66 -9.04 58.02 19.26 -9.23 55.08 18.17 -9.79 55.10 20.06 -9.10 56.36 20.63 -10.46 56.83 3 0 19.30-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^A 166 19.79 -8.68 53.98 20.68 -8.26 54.13 19.70 -9.80 51.77 19.00 -10.39 50.95 19.11 -8.71 52.69 19.13 -7.30 52.03 3 0 16.31-999 ?-999 ?-999 ? O4 SO4 A 3 mHIS^A 167 20.99 -10.08 51.92 21.46 -9.63 52.68 22.86 -11.56 51.62 23.58 -10.84 52.31 21.61 -10.98 51.00 21.96 -10.24 49.72 3 0 13.57-999 ?-999 ?-999 ? O4 SO4 A 3 mSER^A 168 23.13 -12.84 51.36 22.45 -13.29 50.78 25.09 -14.07 50.72 24.53 -14.75 49.88 24.31 -13.51 51.88 23.93 -14.67 52.83 2 0 13.97-999 ?-999 ?-999 ? O4 SO4 A 3 mPHE^A 169 26.40 -13.81 50.69 26.74 -13.25 51.45 28.37 -15.10 50.28 29.03 -14.60 51.18 27.24 -14.32 49.61 27.75 -13.18 48.71 3 0 11.89-999 ?-999 ?-999 ? O4 SO4 A 3 mGLY^A 170 28.53 -16.35 49.87 27.94 -16.62 49.10 30.73 -17.52 49.64 30.67 -17.53 48.41 29.50 -17.25 50.49-999.99-999.99-999.99 1 0 14.08-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^A 171 31.87 -17.69 50.30 31.85 -17.44 51.27 33.45 -19.39 50.46 33.71 -19.28 51.67 33.03 -18.21 49.64 34.15 -17.19 49.54 3 0 15.12-999 ?-999 ?-999 ? O4 SO4 A 3 mASP^A 172 33.41 -20.54 49.82 32.98 -20.49 48.92 35.48 -21.73 50.20 36.03 -21.50 49.09 33.95 -21.77 50.35 33.37 -22.92 49.53 2 0 14.90-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL.A 173 36.16 -21.97 51.32 35.61 -22.16 52.13 38.16 -23.33 51.72 39.29 -23.46 52.13 37.62 -21.96 51.32 38.20 -20.87 52.30 3 0 16.09-999 ?-999 ?-999 ? O4 SO4 B 5 mSER.A 174 37.35 -24.37 51.61 36.42 -24.15 51.30 38.51 -26.42 50.76 38.48 -25.93 49.63 37.82 -25.72 51.94 36.66 -26.53 52.44 2 0 13.07-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS.A 175 39.13 -27.57 51.03 39.03 -27.83 51.99 41.11 -27.71 49.39 41.64 -28.18 48.38 39.87 -28.36 50.00 38.94 -28.90 48.89 2 0 12.65-999 ?-999 ?-999 ? O4 SO4 B 5 mILE.A 176 41.60 -26.64 49.99 41.00 -26.24 50.69 44.08 -26.94 50.20 44.20 -27.10 51.42 42.90 -26.11 49.63 43.01 -24.61 49.97 3 0 13.59-999 ?-999 ?-999 ? O4 SO4 A 4 mLYS^A 177 44.97 -27.43 49.33 44.87 -27.08 48.40 47.46 -27.96 49.63 47.85 -27.25 48.69 45.99 -28.42 49.76 45.85 -29.77 49.03 2 0 10.55-999 ?-999 ?-999 ? O4 SO4 A 4 mALA^A 178 48.28 -28.41 50.58 47.83 -28.84 51.36 50.39 -29.61 50.73 50.15 -30.26 51.74 49.71 -28.28 50.46 50.21 -27.23 51.42 2 0 9.55-999 ?-999 ?-999 ? O4 SO4 A 4 mVAL^A 179 51.26 -30.00 49.82 51.34 -29.39 49.03 53.15 -30.99 51.00 53.90 -30.02 50.88 52.03 -31.21 49.99 52.61 -31.66 48.67 3 0 7.58-999 ?-999 ?-999 ? O4 SO4 A 4 mILE^A 180 53.24 -31.87 51.99 52.51 -32.56 52.00 55.34 -32.91 52.77 56.51 -32.73 53.10 54.30 -31.81 52.97 53.78 -31.83 54.42 3 0 10.60-999 ?-999 ?-999 ? O4 SO4 A 4 mGLU^A 181 54.92 -34.03 52.20 53.97 -34.01 51.88 55.46 -35.95 50.76 54.29 -36.20 50.44 55.77 -35.19 52.06 55.55 -36.07 53.29 2 0 10.23-999 ?-999 ?-999 ? O4 SO4 A 4 mARG^A 182 56.51 -36.27 50.00 57.36 -35.82 50.28 57.21 -38.47 49.13 58.25 -38.41 49.75 56.40 -37.20 48.86 56.91 -36.55 47.57 2 0 -8.15-999 ?-999 ?-999 ? O3 SO4 A 4s mVAL.A 183 56.72 -39.61 48.65 55.82 -39.52 48.22 58.20 -41.13 47.47 57.60 -41.34 46.42 57.44 -40.87 48.77 56.50 -42.05 49.12 3 0 10.17-999 ?-999 ?-999 ? O3 SO4 A 4 mLYS.A 203 60.31 -35.50 50.49 60.60 -35.85 49.60 59.87 -33.45 51.79 60.73 -32.81 52.42 59.88 -34.99 51.79 60.76 -35.56 52.92 2 0 11.97-999 ?-999 ?-999 ? O3 SO4 A 4 mGLU.A 204 58.88 -32.88 51.10 58.18 -33.54 50.83 59.05 -30.40 51.88 60.14 -29.83 51.93 58.81 -31.43 50.76 57.52 -31.10 49.97 2 0 10.62-999 ?-999 ?-999 ? O4 SO4 A 4 mTHR.A 205 58.05 -30.14 52.74 57.25 -30.72 52.62 57.92 -29.47 55.26 58.19 -30.61 55.67 58.17 -29.07 53.76 57.35 -27.75 53.36 2 0 13.29-999 ?-999 ?-999 ? O4 SO4 A 4 mASP~A 206 57.49 -28.51 56.08 57.64 -27.58 55.73 55.50 -28.04 57.45 55.12 -27.30 56.52 56.85 -28.79 57.37 57.76 -28.45 58.56 2 0 16.05-999 ?-999 ?-999 ? O4 SO4 A 4 mHIS~A 207 54.80 -28.22 58.57 55.26 -28.78 59.25 53.38 -26.11 58.57 52.56 -25.66 57.77 53.49 -27.64 58.75 52.87 -28.10 60.07 3 0 17.07-999 ?-999 ?-999 ? O4 SO4 A 4 mASP~A 208 54.21 -25.32 59.25 54.94 -25.79 59.75 54.15 -23.25 57.86 53.41 -22.34 57.51 54.01 -23.86 59.24 54.83 -23.12 60.29 2 0 19.13-999 ?-999 ?-999 ? O4 SO4 A 4 mGLN~A 209 55.06 -23.81 57.07 55.63 -24.49 57.52 53.92 -23.81 54.82 53.49 -23.06 53.94 55.18 -23.45 55.67 56.50 -24.03 55.12 2 0 16.56-999 ?-999 ?-999 ? O4 SO4 A 4 mALA~A 210 53.28 -24.93 55.13 53.68 -25.42 55.91 50.88 -24.50 54.75 50.10 -24.15 53.86 52.11 -25.38 54.41 51.84 -26.85 54.71 2 0 14.13-999 ?-999 ?-999 ? O4 SO4 A 4 mILE~A 211 50.77 -24.16 56.03 51.45 -24.60 56.61 49.83 -21.87 55.84 48.82 -21.33 55.38 49.77 -23.23 56.55 49.98 -23.04 58.08 3 0 17.28-999 ?-999 ?-999 ? O4 SO4 A 4 mARG~A 212 51.04 -21.35 55.74 51.75 -21.87 56.21 50.79 -20.16 53.55 50.15 -19.20 53.10 51.30 -20.13 55.01 52.78 -19.78 55.14 2 0 18.03-999 ?-999 ?-999 ? O4 SO4 A 4 mLYS~A 213 51.05 -21.27 52.85 51.57 -21.94 53.38 49.11 -21.62 51.32 48.51 -21.00 50.44 50.61 -21.49 51.45 51.26 -22.74 50.86 2 0 14.77-999 ?-999 ?-999 ? O4 SO4 A 4 mILE~A 214 48.51 -22.40 52.20 49.12 -22.82 52.87 46.32 -21.33 52.44 45.37 -21.02 51.71 47.08 -22.62 52.18 46.69 -23.75 53.18 3 0 15.14-999 ?-999 ?-999 ? O4 SO4 A 4 mMET~A 215 46.76 -20.59 53.47 47.54 -21.00 53.96 46.32 -18.27 52.70 45.38 -17.53 52.45 46.17 -19.31 53.83 46.76 -18.72 55.14 2 0 18.83-999 ?-999 ?-999 ? O4 SO4 A 4 mASN~A 216 47.49 -18.18 52.06 48.22 -18.76 52.43 46.65 -17.63 49.83 46.08 -16.72 49.24 47.63 -17.29 50.92 49.05 -17.30 50.32 2 0 18.53-999 ?-999 ?-999 ? O4 SO4 A 4 mGLN~A 217 46.47 -18.92 49.54 47.02 -19.56 50.08 44.13 -19.01 48.95 43.32 -18.64 48.15 45.54 -19.33 48.51 45.62 -20.82 48.22 2 0 16.49-999 ?-999 ?-999 ? O4 SO4 A 4 mALA~A 218 43.83 -19.14 50.25 44.57 -19.48 50.83 42.26 -17.28 50.64 41.15 -16.82 50.33 42.50 -18.78 50.71 42.22 -19.33 52.13 2 0 19.16-999 ?-999 ?-999 ? O4 SO4 A 4 mTYR~A 219 43.29 -16.50 50.95 44.14 -16.97 51.19 42.87 -14.59 49.49 41.95 -13.83 49.27 43.14 -15.05 50.93 44.37 -14.32 51.49 3 0 18.98-999 ?-999 ?-999 ? O3 SO4 A 1 mHIS~A 220 43.68 -15.07 48.55 44.42 -15.65 48.91 42.08 -15.14 46.67 41.38 -14.25 46.19 43.52 -14.79 47.13 44.60 -15.52 46.30 3 0 16.94-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS~A 221 41.63 -16.39 46.88 42.30 -17.02 47.28 39.16 -15.89 47.17 38.19 -15.57 46.46 40.26 -16.78 46.55 39.96 -18.25 46.89 2 0 16.47-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL~A 222 39.29 -15.49 48.44 40.10 -15.83 48.92 38.17 -13.25 48.30 37.10 -12.79 47.90 38.25 -14.61 49.04 38.40 -14.39 50.61 3 0 15.46-999 ?-999 ?-999 ? O3 SO4 A 1 mMET~A 223 39.31 -12.61 48.15 40.12 -13.09 48.49 38.80 -11.34 46.08 38.07 -10.44 45.70 39.34 -11.30 47.52 40.74 -10.72 47.56 2 0 12.71-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL~A 224 39.15 -12.37 45.31 39.76 -13.02 45.75 37.17 -12.69 43.87 36.49 -12.11 43.03 38.68 -12.51 43.93 39.31 -13.73 43.23 3 0 11.28-999 ?-999 ?-999 ? O3 SO4 A 1 mHIS~A 225 36.63 -13.53 44.74 37.26 -13.94 45.40 34.43 -12.60 45.17 33.46 -12.26 44.56 35.21 -13.81 44.68 34.85 -15.08 45.47 3 0 11.64-999 ?-999 ?-999 ? O3 SO4 A 1 mILE~A 226 34.86 -11.96 46.25 35.68 -12.33 46.68 34.25 -9.62 45.75 33.28 -8.93 45.53 34.14 -10.79 46.72 34.58 -10.33 48.10 3 0 10.37-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR~A 227 35.43 -9.38 45.19 36.16 -10.02 45.43 34.69 -8.45 43.08 34.10 -7.49 42.60 35.59 -8.25 44.29 37.03 -8.03 43.81 2 0 7.15-999 ?-999 ?-999 ? O3 SO4 A 1 mLYS~A 228 34.58 -9.70 42.59 35.14 -10.39 43.04 32.21 -9.89 41.90 31.34 -9.51 41.08 33.68 -9.96 41.47 34.00 -11.26 40.74 2 0 6.67-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU~A 229 31.92 -10.22 43.16 32.69 -10.51 43.73 30.06 -8.70 43.79 28.89 -8.44 43.65 30.54 -10.13 43.61 30.28 -10.92 44.90 2 0 7.46-999 ?-999 ?-999 ? O4 SO4 A 3 mLEU~A 230 30.96 -7.79 44.13 31.91 -8.11 44.16 30.80 -5.53 43.21 31.29 -4.44 43.36 30.56 -6.44 44.42 31.33 -5.90 45.63 3 0 6.59-999 ?-999 ?-999 ? O3 SO4 A 1 mSER~A 231 30.44 -6.01 42.01 30.10 -6.95 42.05 29.55 -4.09 40.74 28.58 -4.01 41.52 30.54 -5.24 40.78 30.26 -6.14 39.58 2 0 -3.66-999 ?-999 ?-999 ? O2 SO4 A 1s mLYS~A 232 29.81 -3.19 39.78 30.66 -3.39 39.30 27.56 -2.57 39.10 26.57 -2.12 39.67 28.95 -2.05 39.46 29.60 -1.25 38.31 2 0 -3.63-999 ?-999 ?-999 ? O2 SO4 A 1s mLYS~A 233 27.46 -3.55 38.22 28.33 -3.86 37.83 25.34 -4.59 39.12 24.15 -4.29 39.27 26.13 -4.09 37.88 26.21 -5.17 36.80 2 0 -5.49-999 ?-999 ?-999 ? O2 SO4 A 1s mHIS~A 234 26.01 -5.32 40.01 26.98 -5.47 39.79 24.99 -4.76 42.19 23.88 -4.78 42.70 25.38 -5.84 41.21 26.24 -6.93 41.86 3 0 -6.22-999 ?-999 ?-999 ? O2 SO4 A 3s mMET~A 235 25.88 -3.81 42.49 26.75 -3.89 42.00 24.35 -1.86 42.99 23.44 -1.53 43.78 25.52 -2.76 43.46 26.75 -1.93 43.87 2 0 8.48-999 ?-999 ?-999 ? O2 SO4 A 1 mGLU~A 236 24.35 -1.49 41.69 25.13 -1.84 41.18 22.00 -1.43 41.18 20.95 -0.86 41.49 23.29 -0.65 41.10 23.56 -0.29 39.62 2 0 9.51-999 ?-999 ?-999 ? O2 SO4 A 1 mHIS~A 237 22.09 -2.74 40.90 22.99 -3.06 40.61 20.40 -3.60 42.46 19.22 -3.39 42.71 20.92 -3.60 41.01 21.19 -5.00 40.49 3 0 8.42-999 ?-999 ?-999 ? O2 SO4 A 3 mTYR~A 238 21.31 -3.83 43.42 22.22 -4.03 43.06 20.38 -2.47 45.22 19.42 -2.45 45.97 21.00 -3.80 44.84 22.29 -3.99 45.64 3 0 10.64-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU~A 239 20.93 -1.36 44.70 21.75 -1.55 44.15 18.93 0.09 44.48 18.06 0.47 45.24 20.39 0.00 44.94 21.26 1.08 44.25 2 0 13.50-999 ?-999 ?-999 ? O2 SO4 A 3 mLYS~A 240 18.68 -0.34 43.24 19.50 -0.60 42.72 16.42 -1.29 43.58 15.29 -0.89 43.89 17.33 -0.41 42.71 17.35 -0.91 41.26 2 0 13.27-999 ?-999 ?-999 ? O2 SO4 A 3 mVAL~A 241 16.91 -2.45 44.01 17.85 -2.63 43.74 15.65 -2.79 46.16 14.48 -2.90 46.51 16.10 -3.37 44.82 16.77 -4.77 44.98 3 0 13.17-999 ?-999 ?-999 ? O2 SO4 A 3 mSER~A 242 16.55 -2.15 46.92 17.49 -2.22 46.59 15.10 -0.29 47.81 14.07 -0.19 48.49 16.11 -1.42 48.13 17.30 -0.92 48.98 2 0 16.32-999 ?-999 ?-999 ? O2 SO4 A 3 mSER~A 243 15.38 0.51 46.78 16.26 0.31 46.36 13.01 1.19 46.34 12.15 1.95 46.81 14.48 1.59 46.31 14.85 2.04 44.89 2 0 17.91-999 ?-999 ?-999 ? O2 SO4 A 3 mGLU~A 244 12.72 -0.01 45.83 13.52 -0.50 45.47 10.94 -1.06 47.17 9.97 -0.53 47.74 11.37 -0.55 45.79 11.27 -1.62 44.71 2 0 18.30-999 ?-999 ?-999 ? O2 SO4 A 3 mMET~A 245 11.66 -2.05 47.71 12.26 -2.51 47.05 11.51 -1.20 50.02 10.43 -0.81 50.47 11.59 -2.44 49.13 12.82 -3.26 49.53 2 0 19.13-999 ?-999 ?-999 ? O2 SO4 A 3 mLEU.B 42 19.42 -33.69 71.98 18.54 -33.30 72.25 20.63 -35.78 71.36 20.25 -36.52 72.28 20.73 -34.28 71.57 21.83 -33.97 72.60 3 0 22.41-999 ?-999 ?-999 ? O2 SO4 B 5 mHIS.B 43 20.99 -36.24 70.16 21.32 -35.52 69.54 22.18 -38.22 69.14 22.16 -38.75 68.02 20.90 -37.65 69.79 19.65 -37.90 68.91 3 0 20.49-999 ?-999 ?-999 ? O2 SO4 B 5 mPHE.B 44 23.31 -38.13 69.86 23.21 -37.67 70.75 24.61 -40.20 69.56 25.47 -40.73 70.29 24.56 -38.69 69.36 25.79 -38.02 69.98 3 0 19.18-999 ?-999 ?-999 ? O2 SO4 B 5 mHIS.B 45 23.67 -40.88 68.90 23.03 -40.29 68.41 23.14 -42.71 67.49 22.20 -42.14 66.93 23.57 -42.33 68.88 22.55 -42.84 69.93 3 0 18.35-999 ?-999 ?-999 ? O4 SO4 B 2 mTYR.B 46 23.86 -43.67 66.93 24.67 -43.92 67.46 23.42 -45.80 65.95 24.42 -46.40 66.37 23.51 -44.31 65.68 24.60 -44.03 64.65 3 0 15.12-999 ?-999 ?-999 ? O4 SO4 B 2 mPRO.B 47 22.25 -46.43 65.70 21.56 -45.89 65.22 22.97 -48.73 65.29 23.12 -48.51 64.08 22.08 -47.82 66.12 20.61 -48.11 65.84 3 0 14.16-999 ?-999 ?-999 ? O4 SO4 B 2 mILE.B 48 23.58 -49.72 65.93 23.47 -49.75 66.92 23.58 -51.97 64.93 23.26 -52.69 65.88 24.36 -50.68 65.15 25.78 -50.94 65.71 3 0 10.94-999 ?-999 ?-999 ? O4 SO4 B 2 mLYS.B 49 23.28 -52.25 63.66 23.57 -51.54 63.01 23.44 -54.41 62.38 23.16 -54.62 61.19 22.57 -53.47 63.25 21.23 -53.13 62.56 2 0 10.07-999 ?-999 ?-999 ? O2 SO4 B 2 mGLY.B 50 24.50 -54.94 62.97 24.79 -54.47 63.81 24.76 -57.29 63.28 24.09 -57.12 64.31 25.18 -56.11 62.42-999.99-999.99-999.99 1 0 7.13-999 ?-999 ?-999 ? O3 SO4 B 2 mLYS.B 51 25.11 -58.50 62.88 25.43 -58.58 61.93 26.36 -59.62 64.53 27.33 -59.01 64.04 25.02 -59.61 63.81 24.72 -60.96 63.13 2 0 8.68-999 ?-999 ?-999 ? O3 SO4 B 2 mGLN.B 52 26.40 -60.27 65.69 25.51 -60.52 66.06 28.49 -61.54 65.46 28.10 -62.69 65.25 27.67 -60.58 66.35 27.42 -61.19 67.74 2 0 9.78-999 ?-999 ?-999 ? O3 SO4 B 2 mGLU.B 53 29.57 -61.02 64.89 29.66 -60.04 65.04 31.47 -62.51 65.11 31.54 -62.11 66.27 30.54 -61.81 64.12 31.32 -60.89 63.15 2 0 8.07-999 ?-999 ?-999 ? O3 SO4 B 2 mPRO.B 54 32.15 -63.60 64.68 32.03 -63.88 63.73 34.42 -63.72 65.68 34.89 -63.23 64.65 32.99 -64.26 65.67 32.97 -65.73 65.21 3 0 11.11-999 ?-999 ?-999 ? O3 SO4 B 2 mLYS.B 55 35.08 -63.84 66.82 34.55 -64.27 67.55 37.33 -63.69 65.78 37.44 -64.85 65.38 36.47 -63.37 67.00 37.10 -63.98 68.26 2 0 12.71-999 ?-999 ?-999 ? O3 SO4 B 2 mASN.B 56 37.92 -62.66 65.17 37.70 -61.77 65.56 40.27 -62.74 64.44 41.19 -62.89 63.62 38.81 -62.87 64.04 38.47 -61.95 62.85 2 0 11.94-999 ?-999 ?-999 ? O3 SO4 B 2 mSER.B 57 40.47 -62.45 65.73 39.62 -62.28 66.24 42.70 -61.30 65.76 43.92 -61.33 65.96 41.79 -62.38 66.35 42.48 -63.76 66.29 2 0 15.11-999 ?-999 ?-999 ? O3 SO4 B 2 mHIS.B 58 42.10 -60.36 65.03 41.17 -60.58 64.75 42.38 -58.05 65.68 41.19 -57.83 65.90 42.79 -59.12 64.66 42.44 -58.67 63.23 3 0 14.12-999 ?-999 ?-999 ? O3 SO4 B 2 mLEU^B 59 43.37 -57.43 66.33 44.28 -57.75 66.09 43.41 -54.95 66.76 44.49 -54.69 66.22 43.11 -56.37 67.31 43.88 -56.63 68.61 3 0 15.62-999 ?-999 ?-999 ? O3 SO4 B 2 mVAL^B 60 42.43 -54.06 66.89 41.60 -54.42 67.32 42.65 -51.68 67.60 41.91 -51.80 68.59 42.58 -52.67 66.43 41.53 -52.24 65.32 3 0 15.04-999 ?-999 ?-999 ? O4 SO4 B 2 mVAL^B 61 43.58 -50.74 67.47 44.14 -50.86 66.65 42.95 -48.43 68.00 43.13 -47.90 66.90 43.78 -49.65 68.42 45.26 -49.23 68.51 3 0 17.78-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU^B 62 42.06 -48.01 68.89 42.09 -48.50 69.76 41.45 -45.74 69.49 41.22 -45.77 70.70 41.14 -46.93 68.61 39.70 -47.40 68.83 3 0 17.10-999 ?-999 ?-999 ? O4 SO4 B 2 mILE^B 63 41.97 -44.68 68.87 42.10 -44.80 67.89 41.16 -42.45 69.67 40.45 -42.26 68.69 42.33 -43.45 69.60 43.59 -42.81 69.01 3 0 20.17-999 ?-999 ?-999 ? O4 SO4 B 2 mGLU^B 64 40.97 -41.83 70.83 41.61 -42.10 71.55 39.93 -39.77 69.87 40.98 -39.23 69.51 39.91 -40.82 70.99 40.00 -40.12 72.34 2 0 21.41-999 ?-999 ?-999 ? O4 SO4 B 2 mPRO^B 65 38.76 -39.53 69.26 37.94 -39.99 69.60 39.00 -37.19 68.65 38.45 -36.85 69.68 38.81 -38.60 68.13 37.45 -38.80 67.45 3 0 19.40-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS^B 66 39.82 -36.40 67.96 40.27 -36.86 67.19 39.29 -34.10 67.32 39.81 -33.79 66.27 40.04 -35.01 68.30 41.53 -34.71 68.27 2 0 20.01-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 67 38.06 -33.70 67.67 37.77 -34.02 68.57 37.12 -31.42 67.32 36.44 -31.15 68.31 37.22 -32.86 66.81 35.77 -33.40 66.66 3 0 17.64-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU^B 68 37.76 -30.49 66.61 38.29 -30.82 65.82 36.28 -28.57 66.67 35.63 -29.04 65.72 37.67 -29.11 67.00 38.74 -28.32 66.29 2 0 19.03-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 69 35.86 -27.59 67.46 36.49 -27.43 68.21 35.00 -25.32 67.30 36.04 -24.95 67.82 34.64 -26.82 67.29 33.60 -27.12 68.42 3 0 19.26-999 ?-999 ?-999 ? O4 SO4 B 5 mASN.B 70 34.14 -24.50 66.71 33.40 -24.97 66.22 33.42 -22.50 67.92 32.60 -23.23 68.50 34.26 -23.04 66.76 33.81 -22.40 65.42 2 0 20.85-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS.B 71 33.59 -21.21 68.23 34.00 -20.66 67.50 31.71 -20.75 69.83 31.31 -20.83 70.99 33.21 -20.68 69.53 33.80 -19.28 69.74 2 0 24.26-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL.B 72 30.88 -20.78 68.80 31.32 -20.81 67.90 28.90 -22.14 69.41 27.75 -22.25 69.88 29.44 -20.77 68.98 28.74 -20.20 67.71 3 0 23.56-999 ?-999 ?-999 ? O4 SO4 B 5 mILE.B 73 29.71 -23.19 69.26 30.59 -22.99 68.83 29.71 -24.73 71.18 30.88 -24.55 71.50 29.29 -24.52 69.72 29.83 -25.65 68.84 3 0 21.95-999 ?-999 ?-999 ? O4 SO4 B 5 mPRO~B 74 28.75 -25.08 72.06 27.84 -25.17 71.66 30.10 -26.40 73.67 30.04 -27.41 72.99 29.06 -25.30 73.48 27.72 -25.77 74.05 3 0 24.87-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU~B 75 31.04 -26.20 74.58 30.99 -25.32 75.06 31.49 -28.58 75.16 32.06 -29.59 74.75 32.06 -27.20 74.84 33.04 -26.76 75.93 2 0 25.45-999 ?-999 ?-999 ? O4 SO4 B 5 mSER~B 76 30.36 -28.64 75.86 29.93 -27.76 76.07 29.44 -30.81 75.08 29.55 -32.05 75.15 29.84 -29.94 76.27 28.73 -29.84 77.34 2 0 25.93-999 ?-999 ?-999 ? O4 SO4 B 5 mTYR~B 77 29.04 -30.15 73.98 29.01 -29.16 74.09 29.89 -31.51 72.08 29.81 -32.62 71.59 28.69 -30.86 72.74 28.00 -29.94 71.75 3 0 22.31-999 ?-999 ?-999 ? O4 SO4 B 5 mGLN~B 78 31.01 -30.80 72.08 30.91 -29.87 72.44 32.57 -32.65 72.30 32.74 -33.68 71.64 32.25 -31.35 71.58 33.40 -30.36 71.73 2 0 21.17-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS~B 79 32.65 -32.62 73.63 32.51 -31.71 74.02 31.84 -34.92 74.25 32.18 -36.08 74.08 32.91 -33.84 74.43 33.12 -33.54 75.92 2 0 23.65-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU~B 80 30.56 -34.55 74.27 30.41 -33.59 74.50 29.77 -36.24 72.61 29.68 -37.48 72.53 29.50 -35.52 73.96 28.12 -34.84 74.00 2 0 22.89-999 ?-999 ?-999 ? O4 SO4 B 5 mPHE~B 81 30.14 -35.48 71.59 30.31 -34.53 71.86 31.49 -36.88 70.09 31.38 -37.97 69.52 30.29 -35.94 70.21 30.49 -34.71 69.31 3 0 19.13-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU~B 82 32.63 -36.42 70.61 32.57 -35.50 70.98 33.71 -38.50 71.47 34.33 -39.50 71.13 33.85 -37.22 70.63 35.03 -36.42 71.16 2 0 19.98-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS~B 83 32.91 -38.45 72.56 32.45 -37.58 72.68 31.81 -40.62 72.86 31.98 -41.82 73.09 32.74 -39.59 73.48 32.23 -39.15 74.86 2 0 22.13-999 ?-999 ?-999 ? O4 SO4 B 2 mSER~B 84 30.85 -40.15 72.07 30.82 -39.15 71.98 30.58 -41.80 70.24 30.41 -43.01 70.14 29.92 -41.05 71.40 28.67 -40.32 70.95 2 0 19.55-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU~B 85 31.31 -41.09 69.39 31.30 -40.10 69.55 33.10 -42.70 68.87 33.38 -43.73 68.26 32.07 -41.71 68.31 32.78 -40.65 67.46 3 0 16.95-999 ?-999 ?-999 ? O4 SO4 B 2 mPHE~B 86 33.66 -42.38 70.02 33.34 -41.52 70.43 34.10 -44.58 71.07 34.67 -45.61 70.77 34.67 -43.23 70.63 35.36 -42.52 71.79 3 0 17.91-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU~B 87 32.97 -44.56 71.76 32.59 -43.65 71.92 31.58 -46.53 71.10 31.60 -47.75 71.05 32.34 -45.79 72.22 31.45 -45.54 73.45 3 0 17.40-999 ?-999 ?-999 ? O4 SO4 B 2 mGLN~B 88 30.94 -45.79 70.21 31.06 -44.80 70.30 30.94 -47.16 68.16 30.49 -48.18 67.65 30.12 -46.42 69.18 29.17 -45.45 68.51 2 0 14.45-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU~B 89 32.14 -46.66 67.86 32.36 -45.79 68.30 33.62 -48.61 67.63 33.92 -49.59 66.95 33.03 -47.38 66.95 34.15 -46.49 66.41 3 0 12.25-999 ?-999 ?-999 ? O4 SO4 B 2 mSER~B 90 33.81 -48.54 68.95 33.63 -47.63 69.33 33.26 -50.81 69.69 33.62 -51.90 69.26 34.26 -49.67 69.77 34.47 -49.26 71.22 2 0 13.88-999 ?-999 ?-999 ? O4 SO4 B 2 mSER~B 91 32.01 -50.54 70.04 31.87 -49.61 70.39 30.96 -52.16 68.55 31.14 -53.38 68.43 30.94 -51.53 69.92 29.59 -50.89 70.18 2 0 13.06-999 ?-999 ?-999 ? O4 SO4 B 2 mPHE~B 92 30.78 -51.33 67.53 30.60 -50.39 67.83 32.03 -52.62 65.74 31.92 -53.46 64.86 30.83 -51.73 66.11 30.84 -50.50 65.20 3 0 9.32-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU~B 93 33.17 -52.42 66.38 33.16 -51.72 67.10 34.31 -54.51 66.78 34.79 -55.54 66.30 34.32 -53.21 66.00 35.63 -52.43 66.20 3 0 9.54-999 ?-999 ?-999 ? O4 SO4 B 2 mGLU~B 94 33.74 -54.47 67.98 33.43 -53.57 68.28 32.58 -56.57 68.08 32.88 -57.71 67.76 33.61 -55.67 68.77 33.28 -55.34 70.22 2 0 11.32-999 ?-999 ?-999 ? O3 SO4 B 2 mARG~B 95 31.41 -56.00 67.79 31.31 -55.08 68.19 30.83 -57.25 65.67 30.13 -58.13 65.16 30.37 -56.62 66.98 29.30 -55.57 66.65 2 0 9.10-999 ?-999 ?-999 ? O3 SO4 B 2 mLYS.B 96 31.94 -56.80 65.09 32.41 -56.09 65.61 33.58 -58.35 63.95 34.22 -58.75 62.97 32.42 -57.34 63.80 32.78 -56.22 62.80 2 0 -6.20-999 ?-999 ?-999 ? O3 SO4 B 2s mGLY.B 97 33.84 -58.74 65.19 33.29 -58.28 65.89 36.20 -59.28 66.00 37.02 -60.08 66.46 34.85 -59.76 65.50-999.99-999.99-999.99 1 0 9.22-999 ?-999 ?-999 ? O3 SO4 B 2 mTYR.B 98 36.44 -57.98 65.90 35.68 -57.46 65.50 37.72 -57.27 67.85 36.67 -57.19 68.49 37.69 -57.39 66.32 37.88 -56.02 65.63 3 0 11.01-999 ?-999 ?-999 ? O3 SO4 B 2 mSER^B 99 38.90 -57.33 68.44 39.64 -57.69 67.87 39.61 -55.44 69.81 40.37 -55.06 68.90 39.03 -56.87 69.82 39.89 -57.84 70.64 2 0 14.58-999 ?-999 ?-999 ? O3 SO4 B 2 mVAL^B 100 39.23 -54.64 70.81 38.72 -55.12 71.52 40.33 -52.74 72.08 39.85 -52.87 73.20 39.55 -53.20 70.84 38.24 -52.36 70.70 3 0 16.10-999 ?-999 ?-999 ? O3 SO4 B 2 mSER^B 101 41.53 -52.22 71.86 41.89 -52.39 70.94 41.90 -50.00 72.70 42.25 -49.41 71.68 42.25 -51.47 72.89 43.77 -51.59 72.76 2 0 19.62-999 ?-999 ?-999 ? O4 SO4 B 2 mGLN^B 102 41.21 -49.42 73.68 40.84 -50.05 74.35 42.26 -47.28 74.36 42.85 -47.78 75.33 41.04 -47.96 73.73 39.79 -47.59 74.53 2 0 20.48-999 ?-999 ?-999 ? O4 SO4 B 2 mPHE^B 103 42.64 -46.16 73.77 42.23 -46.00 72.88 43.02 -43.87 74.22 42.01 -43.70 73.55 43.59 -45.26 74.40 44.98 -45.41 73.78 3 0 23.29-999 ?-999 ?-999 ? O4 SO4 B 2 mLYS.B 104 43.63 -42.87 74.85 44.38 -43.14 75.45 44.21 -40.65 73.91 43.90 -39.53 73.51 43.17 -41.51 74.62 42.62 -40.90 75.92 2 0 24.96-999 ?-999 ?-999 ? O4 SO4 B 2 mASP.B 105 45.41 -41.19 73.70 45.50 -42.11 74.09 47.46 -41.54 72.38 47.76 -42.56 73.00 46.50 -40.53 72.97 47.29 -39.64 73.92 2 0 26.22-999 ?-999 ?-999 ? O4 SO4 B 2 mALA.B 106 47.98 -41.24 71.18 47.62 -40.41 70.78 50.27 -42.23 71.40 51.17 -43.02 71.09 49.00 -42.10 70.55 49.35 -41.58 69.17 2 0 25.70-999 ?-999 ?-999 ? O4 SO4 B 2 mSER.B 107 50.34 -41.44 72.47 49.57 -40.80 72.54 51.35 -42.76 74.29 52.29 -43.54 74.27 51.42 -41.49 73.45 51.40 -40.26 74.36 2 0 29.25-999 ?-999 ?-999 ? O4 SO4 B 2 mGLU.B 108 50.22 -42.95 74.99 49.56 -42.21 74.86 50.51 -45.44 75.29 51.55 -45.93 75.74 49.96 -44.11 75.87 48.45 -44.24 76.23 2 0 28.65-999 ?-999 ?-999 ? O4 SO4 B 2 mILE.B 109 49.80 -46.00 74.30 48.94 -45.52 74.14 51.54 -47.82 73.96 52.61 -47.33 73.55 50.21 -47.19 73.53 50.30 -46.88 72.00 3 0 26.35-999 ?-999 ?-999 ? O4 SO4 B 2 mPRO~B 110 51.48 -48.88 74.78 50.57 -49.10 75.14 53.25 -50.36 73.89 52.48 -50.78 73.02 52.68 -49.65 75.11 52.16 -50.68 76.12 3 0 28.65-999 ?-999 ?-999 ? O4 SO4 B 2 mGLN~B 111 54.58 -50.50 73.82 55.07 -50.03 74.55 54.67 -52.71 72.71 54.87 -53.46 71.75 55.23 -51.27 72.75 56.75 -51.27 72.92 2 0 29.09-999 ?-999 ?-999 ? O4 SO4 B 2 mASP~B 112 53.96 -53.05 73.78 53.94 -52.33 74.48 52.15 -54.47 72.92 52.15 -55.37 72.07 53.27 -54.31 73.95 52.65 -54.30 75.34 2 0 27.84-999 ?-999 ?-999 ? O3 SO4 B 2 mILE~B 113 51.18 -53.56 73.03 51.33 -52.91 73.78 50.45 -53.20 70.72 49.87 -53.72 69.77 50.02 -53.50 72.16 49.01 -52.46 72.69 3 0 24.27-999 ?-999 ?-999 ? O3 SO4 B 2 mLYS~B 114 51.50 -52.39 70.58 51.84 -52.00 71.44 52.46 -53.36 68.54 51.98 -53.59 67.44 52.08 -52.09 69.28 53.33 -51.22 69.41 2 0 24.54-999 ?-999 ?-999 ? O4 SO4 B 2 mGLU~B 115 53.29 -54.19 69.16 53.53 -53.92 70.09 52.68 -56.33 67.96 52.90 -57.03 66.97 53.79 -55.41 68.50 54.78 -56.18 69.40 2 0 25.49-999 ?-999 ?-999 ? O3 SO4 B 2 mLYS~B 116 51.50 -56.28 68.58 51.45 -55.57 69.28 49.32 -56.62 67.27 48.90 -57.31 66.34 50.38 -57.18 68.24 49.68 -57.66 69.53 2 0 22.28-999 ?-999 ?-999 ? O3 SO4 B 2 mALA~B 117 48.89 -55.38 67.48 49.42 -54.90 68.17 47.89 -54.72 65.26 48.98 -54.49 64.73 47.74 -54.80 66.77 47.41 -53.43 67.34 2 0 19.35-999 ?-999 ?-999 ? O3 SO4 B 2 mLEU.B 118 46.77 -54.91 64.58 45.97 -55.10 65.15 46.91 -53.40 62.64 47.67 -53.14 61.70 46.71 -54.84 63.13 45.36 -55.40 62.65 3 0 16.94-999 ?-999 ?-999 ? O1 SO4 B 2 mLEU^B 119 46.22 -52.47 63.29 45.68 -52.82 64.05 45.80 -50.16 64.05 45.19 -50.61 65.03 46.27 -51.06 62.92 45.43 -50.80 61.65 3 0 16.79-999 ?-999 ?-999 ? O4 SO4 B 2 mVAL^B 120 46.10 -48.88 63.91 46.72 -48.69 63.14 44.62 -47.01 64.00 44.90 -46.71 62.85 45.58 -47.86 64.81 46.72 -47.00 65.36 3 0 17.84-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU^B 121 43.48 -46.69 64.60 43.37 -47.13 65.49 42.46 -44.44 64.79 41.97 -44.37 65.93 42.50 -45.77 64.02 41.12 -46.44 63.96 3 0 16.05-999 ?-999 ?-999 ? O4 SO4 B 2 mARG^B 122 42.99 -43.39 64.15 43.38 -43.66 63.27 42.11 -41.08 63.87 42.30 -40.91 62.66 43.02 -42.01 64.68 44.41 -41.43 64.56 2 0 18.94-999 ?-999 ?-999 ? O4 SO4 B 2 mMET^B 123 41.16 -40.45 64.53 41.08 -40.70 65.50 40.58 -38.06 64.35 40.57 -37.79 65.56 40.31 -39.47 63.86 38.84 -39.82 64.02 2 0 16.82-999 ?-999 ?-999 ? O4 SO4 B 5 mASP^B 124 40.82 -37.15 63.41 40.84 -37.53 62.48 40.22 -34.87 62.74 40.01 -35.24 61.60 41.01 -35.73 63.70 42.50 -35.39 63.60 2 0 16.82-999 ?-999 ?-999 ? O4 SO4 B 5 mGLY^B 125 39.79 -33.69 63.21 39.91 -33.55 64.19 38.44 -31.65 63.06 38.68 -31.44 64.23 39.19 -32.72 62.31-999.99-999.99-999.99 1 0 14.96-999 ?-999 ?-999 ? O4 SO4 B 5 mASN^B 126 37.52 -30.98 62.37 37.46 -31.22 61.40 35.30 -29.86 62.40 35.08 -30.24 61.25 36.68 -29.99 63.00 37.34 -28.62 62.92 2 0 15.01-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL^B 127 34.39 -29.28 63.20 34.72 -29.11 64.13 32.90 -27.48 63.23 33.20 -27.18 64.37 33.05 -28.91 62.78 31.95 -29.72 63.53 3 0 14.08-999 ?-999 ?-999 ? O4 SO4 B 5 mALA^B 128 32.40 -26.60 62.38 32.26 -26.95 61.45 30.68 -24.87 62.36 30.15 -25.38 61.39 32.08 -25.25 62.77 33.13 -24.23 62.19 2 0 16.09-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 129 30.04 -23.97 63.10 30.54 -23.63 63.89 28.68 -22.06 62.42 29.28 -21.29 63.18 28.69 -23.56 62.69 27.63 -24.03 63.69 3 0 17.12-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^B 130 28.13 -21.67 61.26 27.78 -22.42 60.70 26.62 -19.90 61.06 25.73 -20.68 60.76 28.06 -20.28 60.88 28.45 -20.08 59.41 3 0 18.69-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU^B 131 26.38 -18.69 61.55 27.19 -18.12 61.67 24.50 -17.20 60.97 25.29 -16.44 60.38 25.03 -18.28 61.88 25.01 -17.79 63.31 2 0 21.39-999 ?-999 ?-999 ? O4 SO4 B 5 mASP^B 132 23.17 -17.17 60.83 22.72 -17.98 61.21 22.78 -15.87 58.72 23.30 -14.84 58.31 22.43 -16.05 60.19 22.61 -14.74 60.97 2 0 22.76-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^B 133 22.50 -16.90 57.92 22.13 -17.70 58.39 21.34 -16.72 55.89 20.42 -17.42 56.30 22.72 -16.85 56.49 23.44 -18.13 55.97 3 0 19.34-999 ?-999 ?-999 ? O4 SO4 A 3 mVAL^B 134 21.17 -15.80 54.95 21.97 -15.23 54.74 19.89 -16.42 52.97 20.87 -16.41 52.23 19.89 -15.68 54.29 19.42 -14.20 54.13 3 0 17.68-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU^B 135 18.79 -17.13 52.74 18.20 -17.23 53.54 17.19 -16.99 51.03 16.19 -16.97 51.74 18.46 -17.69 51.45 18.31 -19.22 51.55 2 0 16.35-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU.B 136 17.26 -16.35 49.88 18.10 -16.48 49.36 15.08 -16.39 48.82 15.29 -17.52 48.44 16.19 -15.53 49.42 16.73 -14.52 48.42 2 0 15.31-999 ?-999 ?-999 ? O4 SO4 A 3 mSER.B 137 13.89 -15.83 48.74 13.86 -14.87 49.03 12.79 -16.68 46.76 13.40 -15.86 46.10 12.73 -16.54 48.27 11.48 -15.74 48.64 2 0 17.23-999 ?-999 ?-999 ? O4 SO4 A 3 mASP.B 138 12.14 -17.70 46.22 11.79 -18.37 46.88 10.50 -18.23 44.61 9.74 -18.13 45.55 11.95 -17.80 44.79 12.99 -18.75 44.15 2 0 16.32-999 ?-999 ?-999 ? O2 SO4 A 3 mALA.B 139 10.10 -18.70 43.44 10.84 -18.81 42.76 8.15 -20.17 44.10 6.95 -20.18 44.44 8.70 -19.04 43.19 8.52 -19.38 41.73 2 0 18.81-999 ?-999 ?-999 ? O2 SO4 A 3 mLEU.B 140 9.00 -21.12 44.48 9.95 -20.99 44.18 8.87 -22.08 46.75 8.12 -22.56 47.60 8.55 -22.25 45.27 9.11 -23.60 44.76 3 0 21.29-999 ?-999 ?-999 ? O3 SO4 A 3 mSER.B 141 9.97 -21.42 47.07 10.41 -20.95 46.30 10.30 -20.09 49.12 10.39 -19.05 48.48 10.46 -21.41 48.45 11.94 -21.81 48.51 2 0 -20.87-999 ?-999 ?-999 ? O4 SO4 A 3s mGLU.B 142 10.10 -20.13 50.43 9.95 -21.05 50.78 11.53 -18.47 51.58 12.42 -19.32 51.65 10.10 -18.92 51.26 9.35 -19.23 52.56 2 0 21.69-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU.B 143 11.73 -17.16 51.78 10.97 -16.58 51.48 13.19 -17.20 53.77 12.28 -17.31 54.58 12.93 -16.61 52.38 12.85 -15.09 52.49 2 0 19.81-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS^B 144 14.45 -17.54 54.04 15.10 -17.26 53.34 16.15 -17.71 55.79 17.03 -17.38 55.02 14.84 -18.24 55.26 15.07 -19.71 54.96 2 0 -21.37-999 ?-999 ?-999 ? O4 SO4 A 3s mVAL^B 145 16.27 -17.66 57.12 15.40 -17.77 57.60 17.94 -18.84 58.34 17.13 -19.53 58.95 17.53 -17.46 57.80 17.37 -16.46 58.96 3 0 22.11-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^B 146 19.20 -19.23 58.12 19.78 -18.54 57.68 20.99 -20.48 59.24 21.69 -19.45 59.18 19.67 -20.56 58.49 19.88 -21.52 57.24 3 0 20.01-999 ?-999 ?-999 ? O4 SO4 B 5 mASP^B 147 21.30 -21.56 59.97 20.52 -22.13 60.22 23.20 -22.94 59.40 22.43 -23.68 58.78 22.67 -21.87 60.37 22.72 -22.39 61.82 2 0 18.45-999 ?-999 ?-999 ? O4 SO4 B 5 mMET^B 148 24.52 -23.04 59.29 25.03 -22.43 59.88 26.50 -24.34 58.85 27.17 -23.48 59.40 25.12 -23.99 58.35 25.19 -23.38 56.93 2 0 14.90-999 ?-999 ?-999 ? O4 SO4 B 5 mSER^B 149 26.91 -25.60 58.64 26.22 -26.16 58.17 29.27 -25.92 58.00 29.00 -25.77 56.80 28.20 -26.13 59.04 28.10 -27.64 59.29 2 0 12.86-999 ?-999 ?-999 ? O4 SO4 B 5 mSER^B 150 30.50 -25.92 58.47 30.59 -25.71 59.44 32.36 -27.25 58.35 31.97 -27.60 59.48 31.61 -26.19 57.59 32.46 -24.93 57.38 2 0 11.97-999 ?-999 ?-999 ? O4 SO4 B 5 mGLY^B 151 33.42 -27.76 57.78 33.59 -27.45 56.84 34.48 -30.04 57.83 33.94 -30.33 56.76 34.25 -28.70 58.52-999.99-999.99-999.99 1 0 11.35-999 ?-999 ?-999 ? O4 SO4 B 5 mTYR^B 152 35.32 -30.85 58.46 35.55 -30.57 59.39 36.39 -32.92 58.89 36.94 -32.45 59.90 35.85 -32.03 57.83 36.97 -31.64 56.87 3 0 9.87-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^B 153 36.23 -34.21 58.67 35.70 -34.43 57.85 37.62 -36.17 58.79 37.16 -36.73 57.80 36.79 -35.21 59.57 35.68 -36.00 60.27 3 0 10.97-999 ?-999 ?-999 ? O4 SO4 B 5 mASN^B 154 38.84 -36.37 59.27 39.09 -35.78 60.04 40.03 -38.55 59.64 40.32 -38.37 60.81 39.74 -37.36 58.71 41.04 -36.70 58.35 2 0 12.51-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^B 155 39.99 -39.76 59.09 39.74 -39.78 58.12 41.52 -41.61 59.30 41.46 -42.09 58.19 40.28 -40.94 59.88 39.09 -41.90 59.79 3 0 14.27-999 ?-999 ?-999 ? O3 SO4 B 5 mASN^B 156 42.64 -41.60 60.03 42.56 -41.10 60.89 43.99 -43.75 60.01 43.63 -44.16 61.13 43.85 -42.28 59.59 45.09 -41.52 60.01 2 0 17.13-999 ?-999 ?-999 ? O3 SO4 B 5 mPHE^B 157 44.50 -44.52 59.06 44.68 -44.04 58.20 46.28 -45.97 59.38 47.04 -45.73 58.42 44.78 -45.92 59.22 44.31 -46.72 57.99 3 0 16.45-999 ?-999 ?-999 ? O4 SO4 B 2 mVAL^B 158 46.70 -46.24 60.61 45.97 -46.45 61.25 48.65 -47.61 61.35 48.00 -48.33 62.14 48.12 -46.21 60.97 48.37 -45.23 62.14 3 0 19.50-999 ?-999 ?-999 ? O4 SO4 B 2 mGLU.B 159 49.79 -47.99 60.78 50.10 -47.39 60.04 51.21 -48.94 62.59 51.92 -47.94 62.77 50.53 -49.19 61.22 51.51 -49.69 60.15 2 0 20.76-999 ?-999 ?-999 ? O4 SO4 B 2 mPRO.B 160 50.98 -49.83 63.56 50.50 -50.66 63.27 52.91 -49.31 65.18 53.22 -48.53 66.10 51.41 -49.58 64.94 50.95 -50.84 65.69 3 0 22.50-999 ?-999 ?-999 ? O4 SO4 B 2 mLYS.B 161 53.81 -49.89 64.38 53.41 -50.42 63.64 55.93 -48.49 63.98 56.37 -47.59 64.71 55.26 -49.74 64.61 56.04 -51.01 64.24 2 0 25.94-999 ?-999 ?-999 ? O4 SO4 B 2 mSER.B 162 56.03 -48.42 62.65 55.63 -49.19 62.15 55.88 -46.01 62.19 56.39 -44.90 61.96 56.69 -47.28 62.00 56.94 -47.55 60.52 2 0 24.14-999 ?-999 ?-999 ? O3 SO4 A 4 mGLU.B 163 54.64 -46.19 62.63 54.44 -47.15 62.84 53.26 -44.41 61.48 52.64 -43.35 61.50 53.65 -45.11 62.80 54.07 -44.11 63.90 2 0 23.37-999 ?-999 ?-999 ? O4 SO4 A 4 mASP.B 164 53.60 -45.03 60.35 54.17 -45.84 60.50 51.66 -44.65 58.81 50.99 -45.61 59.24 53.18 -44.59 59.01 53.81 -45.46 57.92 2 0 19.88-999 ?-999 ?-999 ? O4 SO4 A 4 mILE^B 165 51.12 -43.63 58.15 51.75 -42.87 57.96 49.71 -44.37 56.42 50.49 -44.06 55.51 49.73 -43.64 57.74 49.16 -42.21 57.65 3 0 18.43-999 ?-999 ?-999 ? O4 SO4 A 4 mILE^B 166 48.85 -45.37 56.33 48.27 -45.51 57.13 47.63 -45.73 54.28 47.62 -45.92 53.06 48.80 -46.20 55.13 48.64 -47.72 55.47 3 0 17.90-999 ?-999 ?-999 ? O2 SO4 A 4 mHIS^B 167 46.67 -45.09 54.94 46.86 -44.92 55.90 44.71 -43.61 55.12 44.76 -43.63 56.37 45.46 -44.67 54.29 44.57 -45.90 54.04 3 0 17.14-999 ?-999 ?-999 ? O2 SO4 A 4 mSER^B 168 44.03 -42.71 54.41 44.17 -42.77 53.42 41.75 -41.72 54.42 41.55 -41.82 53.19 43.17 -41.71 55.01 43.78 -40.33 54.86 2 0 14.40-999 ?-999 ?-999 ? O3 SO4 B 5 mPHE^B 169 40.76 -41.67 55.31 41.05 -41.65 56.27 38.73 -40.37 55.47 38.75 -40.15 56.68 39.38 -41.62 54.89 38.63 -42.89 55.31 3 0 10.95-999 ?-999 ?-999 ? O3 SO4 B 5 mGLY^B 170 38.17 -39.54 54.60 38.19 -39.87 53.65 36.09 -38.26 54.87 35.54 -38.83 53.94 37.59 -38.28 54.99-999.99-999.99-999.99 1 0 8.90-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 171 35.43 -37.64 55.84 35.98 -37.42 56.65 33.88 -35.81 55.73 34.34 -35.15 56.63 34.03 -37.32 55.74 33.21 -37.86 56.92 3 0 6.34-999 ?-999 ?-999 ? O4 SO4 B 5 mASP^B 172 33.26 -35.27 54.71 33.04 -35.93 53.99 31.67 -33.64 55.45 30.65 -34.32 55.24 32.93 -33.85 54.62 32.63 -33.51 53.16 2 0 5.16-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL.B 173 31.74 -32.74 56.42 32.63 -32.28 56.52 30.06 -31.07 57.07 29.43 -30.52 57.99 30.57 -32.47 57.25 30.81 -32.74 58.74 3 0 7.18-999 ?-999 ?-999 ? O4 SO4 B 5 mSER.B 174 30.28 -30.48 55.90 30.75 -31.05 55.23 28.53 -28.98 54.93 28.05 -29.93 54.31 29.86 -29.10 55.68 30.97 -28.33 54.94 2 0 8.37-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS.B 175 27.92 -27.81 54.97 28.39 -27.12 55.52 25.42 -28.29 54.87 24.36 -28.36 54.23 26.65 -27.59 54.26 26.75 -27.97 52.76 2 0 9.64-999 ?-999 ?-999 ? O4 SO4 B 5 mILE.B 176 25.56 -28.81 56.09 26.50 -28.90 56.43 23.74 -27.93 57.36 24.39 -27.14 57.99 24.40 -29.21 56.82 24.73 -30.20 57.92 3 0 10.51-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS^B 177 22.47 -27.74 57.03 22.09 -28.54 56.56 20.58 -26.70 58.33 19.99 -27.76 58.43 21.68 -26.52 57.30 21.03 -26.01 56.01 2 0 14.06-999 ?-999 ?-999 ? O4 SO4 B 5 mALA^B 178 20.29 -25.66 59.10 20.93 -24.90 59.04 18.35 -24.35 59.81 18.99 -23.31 59.81 19.09 -25.68 59.96 19.47 -25.93 61.42 2 0 17.29-999 ?-999 ?-999 ? O2 SO4 B 5 mVAL^B 179 17.04 -24.39 59.65 16.64 -25.30 59.72 15.88 -22.56 60.74 15.33 -23.24 61.59 16.27 -23.17 59.41 14.99 -23.48 58.62 3 0 20.25-999 ?-999 ?-999 ? O2 SO4 B 5 mILE^B 180 16.21 -21.29 60.97 16.77 -20.84 60.28 14.59 -19.71 62.05 13.80 -19.63 62.95 15.73 -20.67 62.20 16.83 -20.15 63.16 3 0 23.59-999 ?-999 ?-999 ? O2 SO4 B 5 mGLU^B 181 14.52 -19.00 60.92 15.31 -19.10 60.32 12.93 -18.41 59.17 13.75 -18.73 58.30 13.38 -18.15 60.59 13.71 -16.68 60.72 2 0 25.96-999 ?-999 ?-999 ? O2 SO4 B 5 mARG^B 182 11.63 -18.26 58.94 11.08 -18.14 59.77 10.12 -17.07 57.46 9.64 -16.52 58.47 11.07 -18.27 57.61 10.39 -19.61 57.31 2 0 25.29-999 ?-999 ?-999 ? O4 SO4 A 3 mVAL.B 183 9.90 -16.62 56.23 10.44 -17.09 55.53 7.80 -16.12 55.14 8.00 -16.56 53.99 8.96 -15.54 55.94 9.65 -14.41 55.14 3 0 24.80-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU.B 184 6.60 -16.14 55.73 6.58 -15.67 56.61 4.56 -15.91 54.26 4.49 -14.72 54.53 5.43 -16.81 55.11 4.56 -17.46 56.17 2 0 26.85-999 ?-999 ?-999 ? O2 SO4 A 3 mHIS.B 200 4.53 -12.25 57.18 4.31 -12.03 56.23 6.14 -13.36 58.74 6.24 -14.52 58.29 4.85 -12.57 58.58 3.72 -13.35 59.28 3 0 29.04-999 ?-999 ?-999 ? O2 SO4 A 3 mARG.B 201 7.14 -12.79 59.41 7.03 -11.82 59.64 8.02 -14.52 60.98 7.37 -14.12 61.95 8.28 -13.61 59.74 9.60 -12.81 59.75 2 0 27.88-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^B 202 8.48 -15.76 60.89 9.02 -15.93 60.07 9.50 -17.44 62.36 10.34 -17.84 61.57 8.20 -16.78 61.89 7.27 -17.83 61.33 3 0 30.00-999 ?-999 ?-999 ? O4 SO4 A 3 mLYS^B 203 9.66 -17.53 63.66 8.91 -17.14 64.20 10.54 -19.63 64.36 9.45 -20.00 64.79 10.84 -18.14 64.23 11.17 -17.42 65.55 2 0 29.00-999 ?-999 ?-999 ? O2 SO4 B 5 mGLU.B 204 11.46 -20.49 63.94 12.29 -20.07 63.59 11.92 -22.57 65.21 11.34 -23.38 65.91 11.23 -21.95 64.00 11.70 -22.67 62.71 2 0 26.28-999 ?-999 ?-999 ? O2 SO4 B 5 mTHR.B 205 13.18 -22.22 65.41 13.55 -21.62 64.71 14.77 -21.50 67.07 14.80 -20.47 66.44 13.94 -22.67 66.57 14.88 -23.86 66.21 2 0 25.74-999 ?-999 ?-999 ? O2 SO4 B 5 mASP~B 206 15.42 -21.64 68.20 15.15 -22.44 68.74 17.77 -21.23 68.11 17.83 -22.28 67.49 16.45 -20.70 68.62 16.44 -20.47 70.14 2 0 26.93-999 ?-999 ?-999 ? O4 SO4 B 5 mHIS~B 207 18.84 -20.50 68.37 18.67 -19.70 68.95 20.65 -22.18 68.38 21.19 -22.99 67.63 20.14 -20.86 67.84 21.14 -19.73 68.09 3 0 24.66-999 ?-999 ?-999 ? O4 SO4 B 5 mASP~B 208 20.49 -22.41 69.68 19.95 -21.72 70.16 20.47 -24.83 69.71 21.15 -25.83 69.54 21.06 -23.59 70.32 20.76 -23.62 71.80 2 0 24.58-999 ?-999 ?-999 ? O4 SO4 B 5 mGLN~B 209 19.19 -24.74 69.37 18.76 -23.86 69.52 18.96 -26.13 67.40 18.97 -27.27 67.01 18.50 -25.87 68.83 16.98 -25.70 68.94 2 0 23.44-999 ?-999 ?-999 ? O4 SO4 B 5 mALA~B 210 19.34 -25.10 66.65 19.19 -24.21 67.09 21.27 -26.01 65.37 21.51 -27.00 64.67 19.93 -25.29 65.29 20.09 -23.95 64.55 2 0 20.44-999 ?-999 ?-999 ? O4 SO4 B 5 mILE~B 211 22.13 -25.50 66.25 21.81 -24.65 66.66 23.24 -27.66 66.82 23.99 -28.48 66.26 23.41 -26.14 66.59 24.08 -25.43 67.78 3 0 19.53-999 ?-999 ?-999 ? O4 SO4 B 5 mARG~B 212 22.22 -28.02 67.58 21.70 -27.24 67.93 21.35 -30.19 66.67 21.80 -31.34 66.48 21.88 -29.40 67.87 20.86 -29.46 68.99 2 0 19.77-999 ?-999 ?-999 ? O4 SO4 B 5 mLYS~B 213 20.40 -29.63 65.92 20.06 -28.75 66.27 21.13 -30.56 63.83 21.25 -31.68 63.36 19.90 -30.23 64.69 18.95 -29.28 63.92 2 0 17.68-999 ?-999 ?-999 ? O2 SO4 B 5 mILE~B 214 22.06 -29.61 63.67 21.89 -28.78 64.21 24.22 -30.76 63.30 24.75 -31.51 62.51 23.20 -29.75 62.79 23.90 -28.37 62.48 3 0 14.91-999 ?-999 ?-999 ? O4 SO4 B 5 mMET~B 215 24.53 -30.76 64.60 24.08 -30.05 65.14 24.92 -33.19 64.98 25.69 -34.08 64.65 25.45 -31.76 65.13 25.81 -31.52 66.59 2 0 15.36-999 ?-999 ?-999 ? O4 SO4 B 5 mASN~B 216 23.63 -33.41 65.20 23.12 -32.59 65.47 23.21 -35.30 63.64 23.65 -36.44 63.47 23.04 -34.75 65.06 21.55 -34.78 65.46 2 0 15.51-999 ?-999 ?-999 ? O2 SO4 B 5 mGLN~B 217 22.90 -34.47 62.64 22.56 -33.58 62.93 24.49 -35.19 60.94 24.80 -36.13 60.24 23.05 -34.87 61.24 22.59 -33.76 60.30 2 0 11.98-999 ?-999 ?-999 ? O2 SO4 B 5 mALA~B 218 25.37 -34.38 61.51 24.95 -33.67 62.08 27.30 -35.82 61.95 27.89 -36.64 61.24 26.80 -34.52 61.32 27.50 -33.32 61.90 2 0 10.82-999 ?-999 ?-999 ? O4 SO4 B 5 mTYR~B 219 27.04 -36.03 63.24 26.67 -35.22 63.70 26.82 -38.52 63.08 27.63 -39.37 62.72 27.28 -37.31 63.91 26.54 -37.37 65.24 3 0 13.15-999 ?-999 ?-999 ? O4 SO4 B 5 mHIS~B 220 25.52 -38.55 62.78 25.00 -37.80 63.20 25.72 -39.83 60.71 26.15 -40.97 60.49 24.90 -39.54 61.96 23.48 -39.10 61.60 3 0 12.04-999 ?-999 ?-999 ? O2 SO4 B 5 mLYS~B 221 25.96 -38.81 59.89 25.65 -37.92 60.24 28.02 -39.54 58.80 28.47 -40.41 58.05 26.62 -38.97 58.62 26.64 -37.65 57.85 2 0 -8.38-999 ?-999 ?-999 ? O2 SO4 B 5s mVAL~B 222 28.70 -39.07 59.84 28.24 -38.36 60.36 29.96 -41.07 60.45 30.76 -41.86 59.89 30.02 -39.56 60.16 30.65 -38.77 61.33 3 0 9.72-999 ?-999 ?-999 ? O4 SO4 B 5 mMET~B 223 29.02 -41.47 61.31 28.43 -40.73 61.64 28.46 -43.73 60.56 28.92 -44.85 60.45 28.90 -42.86 61.74 27.91 -43.04 62.90 2 0 12.24-999 ?-999 ?-999 ? O3 SO4 B 5 mVAL~B 224 27.59 -43.22 59.70 27.24 -42.32 59.95 28.39 -44.11 57.55 28.60 -45.21 57.07 27.20 -43.93 58.48 26.03 -43.25 57.73 3 0 10.18-999 ?-999 ?-999 ? O3 SO4 B 5 mHIS~B 225 29.16 -43.05 57.27 28.90 -42.21 57.74 31.38 -44.12 56.89 31.87 -44.99 56.19 30.30 -43.18 56.33 30.90 -41.83 55.97 3 0 -7.65-999 ?-999 ?-999 ? O3 SO4 B 5s mILE~B 226 31.73 -43.94 58.15 31.19 -43.25 58.64 32.45 -46.17 58.87 33.22 -47.00 58.43 32.80 -44.69 58.77 33.21 -44.09 60.12 3 0 10.08-999 ?-999 ?-999 ? O4 SO4 B 2 mTHR~B 227 31.28 -46.50 59.44 30.72 -45.73 59.75 30.91 -48.59 58.19 31.17 -49.79 58.09 30.91 -47.91 59.56 29.58 -48.16 60.32 2 0 6.96-999 ?-999 ?-999 ? O4 SO4 B 2 mLYS~B 228 30.64 -47.83 57.13 30.51 -46.86 57.34 31.96 -48.64 55.21 32.18 -49.66 54.55 30.57 -48.39 55.79 29.75 -47.48 54.89 2 0 6.23-999 ?-999 ?-999 ? O4 SO4 B 2 mGLU~B 229 32.90 -47.75 55.48 32.59 -46.94 55.97 34.99 -49.15 55.74 35.85 -49.79 55.13 34.29 -47.98 55.06 35.13 -46.73 55.25 2 0 7.63-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU~B 230 34.64 -49.39 56.99 33.94 -48.77 57.35 34.47 -51.80 57.57 34.13 -52.48 58.52 35.23 -50.48 57.77 35.32 -50.08 59.26 3 0 5.94-999 ?-999 ?-999 ? O4 SO4 B 2 mSER~B 231 34.20 -52.16 56.33 34.50 -51.50 55.64 34.50 -54.58 56.15 35.71 -54.35 56.29 33.52 -53.41 56.02 32.91 -53.36 54.61 2 0 -3.09-999 ?-999 ?-999 ? O4 SO4 B 2s mLYS~B 232 33.99 -55.81 56.09 32.99 -55.84 56.07 35.71 -57.05 54.80 36.93 -57.26 54.86 34.85 -57.01 56.06 34.01 -58.28 56.18 2 0 -3.40-999 ?-999 ?-999 ? O1 SO4 B 2s mLYS~B 233 35.08 -56.83 53.65 34.10 -56.68 53.73 36.99 -55.80 52.39 38.07 -56.09 51.87 35.81 -56.81 52.39 34.85 -56.54 51.23 2 0 -5.42-999 ?-999 ?-999 ? O1 SO4 B 2s mHIS~B 234 36.77 -54.62 52.97 35.85 -54.50 53.35 38.88 -53.98 54.06 40.09 -53.83 53.79 37.81 -53.61 53.05 37.22 -52.23 53.40 3 0 -7.28-999 ?-999 ?-999 ? O1 SO4 B 2s mMET~B 235 38.45 -54.44 55.23 37.46 -54.52 55.33 40.29 -55.96 55.89 41.51 -55.91 56.06 39.41 -54.78 56.27 38.72 -55.00 57.61 2 0 8.01-999 ?-999 ?-999 ? O1 SO4 B 2 mGLU~B 236 39.68 -57.00 55.32 38.69 -56.92 55.21 41.46 -57.80 53.83 42.59 -58.29 53.83 40.45 -58.16 54.91 39.54 -59.30 54.48 2 0 9.14-999 ?-999 ?-999 ? O1 SO4 B 2 mHIS~B 237 41.06 -56.93 52.90 40.09 -56.69 52.96 43.12 -55.61 52.57 44.28 -55.72 52.16 41.98 -56.39 51.90 41.22 -55.51 50.88 3 0 11.10-999 ?-999 ?-999 ? O1 SO4 B 2 mTYR~B 238 42.77 -54.83 53.60 41.80 -54.83 53.83 44.85 -54.97 54.91 46.05 -54.67 54.78 43.77 -54.06 54.33 43.14 -53.25 55.47 3 0 12.48-999 ?-999 ?-999 ? O1 SO4 B 2 mGLU~B 239 44.40 -56.05 55.55 43.40 -56.13 55.53 46.32 -57.57 55.25 47.52 -57.60 55.60 45.25 -57.03 56.21 44.39 -58.16 56.78 2 0 13.73-999 ?-999 ?-999 ? O1 SO4 B 2 mLYS~B 240 45.87 -57.95 54.04 44.90 -57.77 53.91 47.74 -57.64 52.40 48.88 -58.04 52.18 46.72 -58.58 53.02 45.86 -59.22 51.91 2 0 15.58-999 ?-999 ?-999 ? O1 SO4 B 2 mVAL~B 241 47.33 -56.41 52.11 46.35 -56.25 52.25 49.35 -55.18 52.67 50.50 -54.96 52.31 48.24 -55.39 51.62 47.48 -54.06 51.27 3 0 17.20-999 ?-999 ?-999 ? O1 SO4 B 2 mSER~B 242 48.97 -55.26 53.95 47.98 -55.28 54.07 50.42 -56.74 55.26 51.49 -57.10 54.79 49.92 -55.31 55.07 49.24 -54.86 56.34 2 0 18.40-999 ?-999 ?-999 ? O1 SO4 B 2