HEADER UNKNOWN FUNCTION 08-JAN-10 3LBB COMPND PUTATIVE UNCHARACTERIZED PROTEIN SMU.793; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; SOURCE 3 ORGANISM_TAXID: 210007; SOURCE 4 STRAIN: UA159; SOURCE 5 GENE: SMU.793; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET28A AUTHOR X.-D.SU,Q.M.HOU,X.X.FAN,J.NAN,X.LIU HET SO4 A 130 5 HET SO4 B 130 5 HET CL B 131 1 SITE 1 AC1 5 HIS A 93 GLY A 95 ARG A 96 THR A 97 SITE 1 AC2 5 HIS B 93 GLY B 95 ARG B 96 THR B 97 SITE 1 AC3 1 GLU B 8 mASN.A 4 57.85 -11.50 30.34 58.21 -12.11 31.05 55.87 -10.10 29.59 55.63 -8.89 29.67 57.32 -10.59 29.30 57.55 -11.19 27.85 2 0 25.63-999 ?-999 ?-999 ? CL CL B 131 mHIS.A 5 54.94 -11.06 29.81 55.35 -11.97 29.73 53.10 -10.50 31.59 52.18 -9.72 31.90 53.47 -10.86 30.13 52.70 -12.16 29.76 3 0 24.35-999 ?-999 ?-999 ? O3 SO4 B 130 mLEU.A 6 53.81 -11.12 32.50 54.30 -11.92 32.16 55.16 -9.94 34.00 56.24 -10.42 33.56 53.90 -10.70 33.86 53.94 -11.92 34.81 3 0 23.17-999 ?-999 ?-999 ? CL CL B 131 mHIS.A 7 55.07 -8.80 34.69 54.16 -8.54 35.02 56.15 -7.09 36.14 55.06 -6.66 36.56 56.26 -8.01 34.91 56.58 -7.21 33.64 3 0 19.99-999 ?-999 ?-999 ? CL CL B 131 mGLU.A 8 57.28 -6.76 36.69 58.09 -7.19 36.28 56.83 -4.43 37.41 57.09 -3.88 36.32 57.31 -5.83 37.79 58.68 -5.83 38.46 2 0 16.24-999 ?-999 ?-999 ? CL CL B 131 mILE^A 9 56.15 -3.83 38.37 55.97 -4.39 39.18 56.13 -1.77 39.51 56.14 -2.37 40.56 55.72 -2.46 38.24 54.15 -2.41 38.11 3 0 14.42-999 ?-999 ?-999 ? CL CL B 131 mARG^A 10 56.47 -0.49 39.44 56.48 -0.10 38.52 56.00 1.54 40.69 55.67 2.11 39.68 56.81 0.25 40.65 58.31 0.59 40.67 2 0 10.82-999 ?-999 ?-999 ? CL CL B 131 mVAL^A 11 55.74 1.99 41.89 56.17 1.47 42.63 55.59 3.99 43.13 56.11 3.47 44.11 54.91 3.15 42.08 53.47 2.75 42.60 3 0 9.81-999 ?-999 ?-999 ? CL CL B 131 mPHE.A 12 55.50 5.32 42.96 54.96 5.59 42.16 57.69 6.14 43.91 58.32 6.26 44.98 56.15 6.27 43.88 55.54 6.20 45.25 3 0 7.63-999 ?-999 ?-999 ? CL CL B 131 mGLU.A 13 58.27 5.89 42.73 57.64 5.65 41.99 60.17 7.46 42.70 61.30 7.74 43.02 59.74 5.99 42.62 60.21 5.38 41.32 2 0 7.01-999 ?-999 ?-999 ? CL CL B 131 mASN.A 14 59.24 8.38 42.46 58.39 8.02 42.08 58.07 10.37 43.10 57.02 9.80 42.74 59.45 9.78 42.72 60.05 10.51 41.49 2 0 8.47-999 ?-999 ?-999 ? CL CL B 131 mPHE.A 15 58.08 11.49 43.81 58.99 11.82 44.07 57.22 13.49 44.76 58.39 13.69 45.20 56.84 12.14 44.17 56.10 11.29 45.25 3 0 9.97-999 ?-999 ?-999 ? CL CL B 131 mASP^A 16 56.25 14.37 44.83 55.42 14.04 44.37 55.02 15.93 46.23 54.00 16.07 45.66 56.31 15.64 45.48 56.57 16.74 44.46 2 0 12.48-999 ?-999 ?-999 ? CL CL B 131 mMET^A 17 55.11 16.00 47.53 56.02 15.80 47.88 53.68 17.86 48.22 54.37 18.69 48.75 53.99 16.35 48.36 54.24 15.90 49.79 2 0 13.63-999 ?-999 ?-999 ? CL CL B 131 mVAL^A 18 52.64 18.15 47.47 52.15 17.35 47.13 51.48 20.16 48.31 51.90 21.16 48.76 52.24 19.49 47.18 51.50 19.59 45.88 3 0 17.32-999 ?-999 ?-999 ? CL CL B 131 mSER^A 19 50.38 19.61 48.76 50.06 18.83 48.23 49.11 19.08 50.83 48.77 18.06 50.37 49.72 20.14 49.95 48.72 21.24 49.62 2 0 19.15-999 ?-999 ?-999 ? CL CL B 131 mPHE^A 20 48.98 19.37 52.10 49.31 20.29 52.35 47.49 19.24 54.03 47.92 19.95 54.89 48.43 18.49 53.06 49.51 17.70 53.78 3 0 19.08-999 ?-999 ?-999 ? CL CL B 131 mGLU^A 21 46.19 19.09 53.85 45.95 18.40 53.17 44.14 18.94 55.03 44.02 17.86 54.45 45.23 19.89 54.58 44.61 21.01 53.73 2 0 20.09-999 ?-999 ?-999 ? O2 SO4 A 130 mLYS.A 22 43.36 19.39 56.03 43.58 20.30 56.36 41.37 18.17 55.43 40.85 19.02 54.72 42.28 18.59 56.57 41.48 19.34 57.66 2 0 16.71-999 ?-999 ?-999 ? O2 SO4 A 130 mGLY.A 23 41.24 16.85 55.25 41.77 16.31 55.90 40.87 16.60 52.75 40.15 16.40 51.81 40.40 16.28 54.17-999.99-999.99-999.99 1 0 14.45-999 ?-999 ?-999 ? O2 SO4 A 130 mHIS^A 24 42.09 17.06 52.53 42.67 17.13 53.34 43.99 17.37 50.91 44.73 18.13 51.57 42.46 17.41 51.15 41.98 18.84 50.78 3 0 17.76-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 25 44.45 16.42 50.08 43.73 15.91 49.62 46.15 16.12 48.43 45.43 15.41 47.67 45.88 16.17 49.88 46.30 14.85 50.48 3 0 19.09-999 ?-999 ?-999 ? CL CL B 131 mILE^A 26 47.22 16.84 48.03 47.68 17.35 48.76 49.11 16.39 46.57 50.04 16.85 47.30 47.67 16.90 46.65 47.53 18.35 46.06 3 0 18.36-999 ?-999 ?-999 ? CL CL B 131 mVAL^A 27 49.32 15.44 45.66 48.49 15.10 45.22 50.91 14.86 43.93 49.99 14.49 43.22 50.71 14.95 45.38 50.96 13.53 46.01 3 0 15.12-999 ?-999 ?-999 ? CL CL B 131 mTHR^A 28 52.08 15.21 43.44 52.68 15.64 44.11 53.49 13.91 41.87 54.29 13.62 42.78 52.45 14.97 42.04 52.98 16.27 41.32 2 0 15.28-999 ?-999 ?-999 ? CL CL B 131 mTHR^A 29 53.54 13.33 40.68 52.85 13.64 40.02 54.82 12.35 38.95 53.98 12.89 38.23 54.56 12.33 40.42 54.08 10.88 40.91 2 0 13.44-999 ?-999 ?-999 ? CL CL B 131 mGLU^A 30 55.95 11.82 38.50 56.59 11.47 39.19 56.29 10.30 36.63 57.02 9.42 37.27 56.22 11.76 37.08 57.51 12.54 36.68 2 0 14.96-999 ?-999 ?-999 ? CL CL B 131 mVAL.A 31 55.55 10.01 35.60 55.01 10.78 35.27 56.89 8.31 34.42 57.40 8.96 33.64 55.52 8.72 34.99 54.46 8.66 33.89 3 0 15.95-999 ?-999 ?-999 ? CL CL B 131 mVAL~A 32 57.42 7.20 34.87 56.83 6.76 35.55 58.62 5.23 33.88 57.55 4.72 33.74 58.70 6.65 34.45 59.75 6.76 35.55 3 0 15.24-999 ?-999 ?-999 ? CL CL B 131 mASP~A 33 59.74 4.62 33.54 60.58 5.09 33.81 58.94 2.28 33.58 58.05 1.55 32.97 59.70 3.36 32.81 61.13 2.84 32.54 2 0 16.70-999 ?-999 ?-999 ? CL CL B 131 mLYS~A 34 59.24 2.13 34.88 59.91 2.77 35.24 57.09 1.36 36.07 56.48 0.57 36.79 58.54 1.02 35.64 59.32 0.61 36.85 2 0 14.51-999 ?-999 ?-999 ? CL CL B 131 mSER~A 35 56.59 2.52 35.65 57.29 3.12 35.26 54.31 2.22 34.67 53.09 2.15 34.76 55.13 2.88 35.77 54.97 4.41 35.60 2 0 15.04-999 ?-999 ?-999 ? CL CL B 131 mLEU~A 36 54.98 1.79 33.60 55.97 1.72 33.74 53.79 0.03 32.17 54.34 -0.83 32.81 54.28 1.47 32.34 55.14 1.84 31.13 3 0 18.71-999 ?-999 ?-999 ? CL CL B 131 mASN.A 37 52.73 -0.17 31.39 52.31 0.68 31.07 52.89 -1.89 29.73 53.70 -1.11 29.17 52.21 -1.48 31.04 50.65 -1.48 30.90 2 0 21.40-999 ?-999 ?-999 ? CL CL B 131 mTYR.A 38 52.58 -3.09 29.22 51.90 -3.60 29.75 53.18 -2.50 26.80 54.18 -2.31 26.07 53.25 -3.55 27.95 52.84 -5.00 27.47 3 0 23.92-999 ?-999 ?-999 ? O3 SO4 B 130 mTYR.A 39 52.06 -1.78 26.64 51.36 -1.96 27.33 52.59 0.54 25.69 52.43 1.44 24.86 51.90 -0.80 25.54 50.43 -0.60 25.24 3 0 23.10-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY.A 40 53.40 0.70 26.72 53.54 -0.08 27.32 53.13 3.07 27.51 53.53 4.25 27.55 54.01 2.03 26.87-999.99-999.99-999.99 1 0 23.80-999 ?-999 ?-999 ? CL CL B 131 mPHE.A 41 51.95 2.72 28.06 51.63 1.79 27.86 51.24 3.34 30.37 51.47 2.19 30.76 51.22 3.68 28.88 49.76 3.72 28.44 3 0 22.84-999 ?-999 ?-999 ? CL CL B 131 mALA.A 42 50.91 4.32 31.21 50.65 5.18 30.76 49.96 3.01 32.99 48.78 3.01 32.60 50.92 4.15 32.67 50.46 5.37 33.37 2 0 19.65-999 ?-999 ?-999 ? CL CL B 131 mHIS~A 43 50.46 2.08 33.77 51.38 2.28 34.10 48.49 1.23 35.00 48.59 2.10 35.88 49.69 0.89 34.11 50.65 -0.11 34.77 3 0 19.55-999 ?-999 ?-999 ? CL CL B 131 mGLY~A 44 47.34 0.60 34.72 47.42 -0.04 33.95 46.24 0.51 36.96 45.63 1.21 37.80 46.08 0.83 35.50-999.99-999.99-999.99 1 0 20.94-999 ?-999 ?-999 ? CL CL B 131 mGLY~A 45 47.06 -0.50 37.32 47.39 -1.05 36.55 48.31 0.34 39.35 48.17 0.72 40.50 47.42 -0.75 38.74-999.99-999.99-999.99 1 0 18.32-999 ?-999 ?-999 ? CL CL B 131 mTYR~A 46 49.25 0.88 38.56 49.30 0.44 37.67 49.19 3.22 39.29 49.24 3.89 40.36 50.12 2.02 39.03 51.15 2.33 37.88 3 0 15.46-999 ?-999 ?-999 ? CL CL B 131 mILE~A 47 48.30 3.48 38.36 48.34 2.85 37.58 46.51 4.44 39.76 46.43 5.35 40.52 47.34 4.58 38.49 46.44 4.78 37.28 3 0 17.66-999 ?-999 ?-999 ? CL CL B 131 mPHE~A 48 45.94 3.27 39.96 46.13 2.59 39.25 45.94 3.19 42.44 45.50 3.66 43.42 45.10 3.04 41.15 44.56 1.57 41.08 3 0 18.22-999 ?-999 ?-999 ? CL CL B 131 mTHR~A 49 47.16 2.64 42.44 47.40 2.17 41.59 48.32 4.20 43.99 48.38 4.54 45.17 48.02 2.74 43.64 49.38 1.95 43.40 2 0 14.57-999 ?-999 ?-999 ? CL CL B 131 mLEU~A 50 48.53 5.07 42.99 48.58 4.66 42.08 47.47 7.05 44.05 47.63 7.72 45.09 48.68 6.51 43.28 48.84 7.30 41.97 3 0 14.06-999 ?-999 ?-999 ? CL CL B 131 mCYH~A 51 46.24 6.74 43.53 46.27 6.22 42.67 44.83 6.55 45.54 44.47 7.26 46.48 44.97 7.13 44.17 43.77 6.67 43.31 2 0 17.24-999 ?-999 ?-999 ? CL CL B 131 mASP~A 52 45.11 5.26 45.67 45.43 4.82 44.83 45.85 5.18 48.11 45.37 5.46 49.24 44.95 4.56 46.97 45.24 3.07 46.82 2 0 16.48-999 ?-999 ?-999 ? CL CL B 131 mGLN~A 53 47.13 5.46 47.78 47.41 5.28 46.84 47.56 7.40 49.21 47.56 7.79 50.41 48.02 6.01 48.80 49.47 6.05 48.26 2 0 13.29-999 ?-999 ?-999 ? CL CL B 131 mILE~A 54 47.17 8.19 48.23 47.24 7.80 47.31 45.42 9.47 49.40 45.27 10.25 50.27 46.69 9.51 48.52 46.61 10.41 47.25 3 0 15.31-999 ?-999 ?-999 ? CL CL B 131 mSER~A 55 44.56 8.52 49.19 44.82 7.89 48.45 43.67 8.08 51.45 42.99 8.56 52.40 43.35 8.42 50.00 42.35 7.36 49.41 2 0 15.95-999 ?-999 ?-999 ? O2 SO4 A 130 mGLY~A 56 44.71 7.27 51.65 45.09 6.90 50.80 45.73 8.21 53.76 45.55 8.35 54.95 45.19 6.98 53.04-999.99-999.99-999.99 1 0 16.06-999 ?-999 ?-999 ? O2 SO4 A 130 mLEU~A 57 46.43 9.07 53.03 46.60 8.74 52.10 45.73 11.30 53.81 45.74 12.08 54.76 46.89 10.39 53.55 47.85 11.04 52.52 3 0 15.95-999 ?-999 ?-999 ? CL CL B 131 mVAL~A 58 44.70 11.27 52.94 44.82 10.70 52.13 42.89 11.59 54.58 42.34 12.44 55.37 43.51 12.05 53.24 42.46 11.96 52.15 3 0 15.22-999 ?-999 ?-999 ? O2 SO4 A 130 mSER~A 59 42.97 10.31 54.86 43.51 9.78 54.20 43.17 10.19 57.28 42.68 10.67 58.28 42.30 9.76 56.06 42.22 8.24 55.94 2 0 12.61-999 ?-999 ?-999 ? O2 SO4 A 130 mILE~A 60 44.48 10.05 57.19 44.78 9.52 56.40 45.13 12.18 58.45 44.99 12.63 59.58 45.38 10.66 58.19 46.85 10.45 57.83 3 0 15.46-999 ?-999 ?-999 ? O2 SO4 A 130 mSER~A 61 44.95 12.92 57.37 45.05 12.39 56.53 43.38 14.82 58.18 43.30 15.95 58.60 44.64 14.36 57.43 44.58 14.94 56.01 2 0 16.09-999 ?-999 ?-999 ? O2 SO4 A 130 mTHR~A 62 42.39 13.93 58.34 42.55 13.07 57.85 41.34 13.60 60.51 40.38 13.61 61.24 41.20 14.15 59.13 39.99 13.41 58.51 2 0 12.89-999 ?-999 ?-999 ? O2 SO4 A 130 mGLY.A 63 42.54 13.13 60.88 43.21 13.11 60.14 42.60 11.19 62.54 42.41 10.80 63.72 42.84 12.68 62.24-999.99-999.99-999.99 1 0 13.86-999 ?-999 ?-999 ? O4 SO4 A 130 mPHE^A 64 42.64 10.32 61.52 42.87 10.73 60.64 43.12 7.78 61.08 43.67 7.99 59.99 42.32 8.83 61.80 40.82 8.45 61.67 3 0 12.37-999 ?-999 ?-999 ? O2 SO4 A 130 mASP^A 65 43.20 6.63 61.73 42.98 6.66 62.70 42.33 4.85 60.41 41.19 4.97 60.99 43.60 5.44 61.00 44.45 4.52 61.86 2 0 13.49-999 ?-999 ?-999 ? O2 SO4 A 130 mALA^A 66 42.47 4.31 59.21 43.40 4.28 58.85 41.77 2.74 57.68 42.93 2.76 57.25 41.29 3.81 58.50 40.64 4.86 57.66 2 0 11.47-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 67 40.90 1.78 57.41 40.04 1.78 57.91 40.25 0.77 55.28 39.06 0.72 55.56 41.31 0.81 56.38 41.62 -0.61 57.07 3 0 12.98-999 ?-999 ?-999 ? O2 SO4 A 130 mTHR^A 68 40.69 0.79 54.04 41.69 0.86 53.96 39.10 -0.66 52.76 39.78 -1.72 52.76 39.76 0.73 52.90 40.43 1.30 51.60 2 0 13.02-999 ?-999 ?-999 ? O2 SO4 A 130 mLEU^A 69 37.77 -0.62 52.70 37.39 0.29 52.81 36.72 -2.00 51.01 36.60 -3.12 50.57 36.94 -1.81 52.50 35.53 -1.65 53.12 3 0 12.99-999 ?-999 ?-999 ? O2 SO4 A 130 mGLN^A 70 36.63 -0.94 50.26 36.92 -0.10 50.73 36.59 0.22 48.11 36.55 1.29 48.60 36.15 -1.00 48.90 34.61 -1.15 48.92 2 0 14.34-999 ?-999 ?-999 ? O2 SO4 A 130 mSER^A 71 37.02 0.01 46.89 37.18 -0.96 46.69 36.69 0.85 44.58 36.65 -0.26 44.12 37.25 1.07 45.94 38.74 1.38 45.70 2 0 16.11-999 ?-999 ?-999 ? O2 SO4 A 130 mSER^A 72 36.36 1.95 43.94 36.43 2.77 44.50 36.79 2.95 41.78 37.08 4.01 42.31 35.94 1.97 42.55 34.48 2.42 42.42 2 0 18.28-999 ?-999 ?-999 ? O2 SO4 A 130 mILE^A 73 37.14 2.62 40.53 36.80 1.74 40.20 37.47 3.55 38.29 37.10 2.52 37.71 37.96 3.53 39.74 39.53 3.17 39.80 3 0 20.02-999 ?-999 ?-999 ? O3 SO4 B 130 mASN^A 74 37.50 4.72 37.68 37.72 5.47 38.30 38.48 5.49 35.62 39.05 6.50 36.08 37.24 4.94 36.27 36.10 5.96 36.09 2 0 18.28-999 ?-999 ?-999 ? O3 SO4 B 130 mTYR^A 75 38.92 4.79 34.58 38.42 3.94 34.44 39.48 6.04 32.56 38.64 5.53 31.81 40.02 5.23 33.71 40.76 3.98 33.14 3 0 18.46-999 ?-999 ?-999 ? O3 SO4 B 130 mLEU.A 76 40.00 7.27 32.37 40.79 7.48 32.94 40.40 8.55 30.25 39.98 8.69 29.13 39.43 8.22 31.41 39.03 9.52 32.10 3 0 19.52-999 ?-999 ?-999 ? O3 SO4 B 130 mLYS.A 77 41.68 8.70 30.57 41.85 8.55 31.55 44.01 8.32 30.12 44.24 8.16 31.32 42.74 9.06 29.64 43.07 10.56 29.66 2 0 21.54-999 ?-999 ?-999 ? O3 SO4 B 130 mSER.A 78 44.78 7.85 29.16 44.34 7.93 28.27 47.13 8.23 30.00 47.17 9.39 29.60 46.12 7.27 29.39 46.64 6.77 28.05 2 0 22.46-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY.A 79 47.91 7.75 30.97 47.64 6.88 31.40 50.23 8.04 30.41 50.32 6.87 29.95 49.08 8.48 31.36-999.99-999.99-999.99 1 0 22.03-999 ?-999 ?-999 ? CL CL B 131 mLYS.A 80 51.16 8.95 30.13 51.05 9.85 30.55 53.56 8.81 29.95 53.67 9.66 30.90 52.25 8.57 29.24 52.20 9.43 27.95 2 0 22.36-999 ?-999 ?-999 ? CL CL B 131 mLEU.A 81 54.55 8.09 29.47 54.30 7.44 28.75 56.28 9.69 29.96 56.16 10.34 28.98 55.87 8.23 29.94 56.81 7.45 29.03 3 0 20.44-999 ?-999 ?-999 ? CL CL B 131 mGLY.A 82 56.87 10.15 31.04 57.09 9.45 31.72 56.09 12.43 31.81 56.40 13.56 32.23 57.18 11.54 31.21-999.99-999.99-999.99 1 0 19.77-999 ?-999 ?-999 ? CL CL B 131 mASP.A 83 54.83 12.01 31.77 54.68 11.09 31.40 53.98 13.27 33.65 54.29 12.44 34.43 53.78 12.90 32.24 52.37 12.29 32.18 2 0 20.34-999 ?-999 ?-999 ? CL CL B 131 mTHR^A 84 53.72 14.54 34.02 53.65 15.20 33.27 52.06 14.68 35.78 51.19 15.32 35.16 53.54 14.89 35.42 54.03 16.36 35.77 2 0 18.83-999 ?-999 ?-999 ? CL CL B 131 mLEU^A 85 51.79 13.79 36.69 52.59 13.29 37.02 50.19 14.21 38.50 50.94 14.11 39.39 50.45 13.58 37.15 50.06 12.12 37.12 3 0 18.49-999 ?-999 ?-999 ? CL CL B 131 mLEU^A 86 49.08 14.88 38.60 48.57 14.95 37.74 47.51 14.64 40.50 46.51 14.39 39.91 48.64 15.46 39.84 48.29 16.90 39.63 3 0 19.03-999 ?-999 ?-999 ? CL CL B 131 mILE^A 87 47.73 14.21 41.73 48.56 14.56 42.15 46.22 14.16 43.49 46.94 14.56 44.44 46.85 13.31 42.40 47.62 12.13 43.09 3 0 18.10-999 ?-999 ?-999 ? CL CL B 131 mASP^A 88 44.88 14.37 43.40 44.42 13.94 42.63 43.11 14.36 45.11 42.13 13.89 44.49 44.18 15.17 44.36 43.49 16.32 43.58 2 0 20.57-999 ?-999 ?-999 ? CL CL B 131 mGLY^A 89 43.27 14.20 46.40 44.10 14.64 46.75 41.55 14.39 48.08 42.08 15.29 48.65 42.36 13.47 47.22-999.99-999.99-999.99 1 0 18.06-999 ?-999 ?-999 ? O2 SO4 A 130 mARG^A 90 40.26 14.16 48.13 39.98 13.40 47.54 38.37 14.04 49.76 37.77 13.15 49.22 39.31 14.91 48.95 38.50 15.89 48.12 2 0 15.63-999 ?-999 ?-999 ? O2 SO4 A 130 mCYH^A 91 38.23 14.33 51.04 38.82 15.06 51.37 35.87 14.13 51.57 35.59 15.28 51.77 37.28 13.63 51.87 37.58 13.87 53.33 2 0 11.94-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 92 34.99 13.26 51.06 35.35 12.34 50.86 32.73 13.16 52.00 31.64 13.68 52.20 33.62 13.64 50.81 33.10 13.12 49.41 3 0 11.04-999 ?-999 ?-999 ? O2 SO4 A 130 mHIS^A 93 33.17 12.21 52.78 33.98 11.74 52.44 33.44 11.60 55.18 34.18 10.68 55.18 32.48 11.89 54.02 31.51 10.76 53.83 3 0 -7.29-999 ?-999 ?-999 ? O2 SO4 A 130s mASP^A 94 33.37 12.43 56.18 32.63 13.10 56.12 33.57 11.93 58.49 33.24 12.70 59.32 34.31 12.37 57.27 34.97 13.72 57.48 2 0 6.79-999 ?-999 ?-999 ? O2 SO4 A 130 mGLY.A 95 33.27 10.66 58.53 33.72 10.11 57.83 33.06 9.55 60.70 34.21 9.27 60.66 32.36 10.12 59.50-999.99-999.99-999.99 1 0 -3.58-999 ?-999 ?-999 ? O2 SO4 A 130s mARG.A 96 32.34 9.42 61.78 31.44 9.85 61.72 33.30 7.28 62.60 34.39 6.85 62.99 32.87 8.71 62.95 31.82 8.71 64.07 2 0 -3.45-999 ?-999 ?-999 ? O4 SO4 A 130s mTHR.A 97 32.46 6.55 61.84 31.72 7.08 61.42 33.20 4.72 60.24 33.93 3.71 60.09 32.65 5.10 61.67 31.32 4.31 62.11 2 0 -3.79-999 ?-999 ?-999 ? O4 SO4 A 130s mTHR^A 98 32.90 5.58 59.24 32.32 6.35 59.51 33.96 6.70 57.34 33.57 7.80 57.78 33.38 5.40 57.87 32.24 4.88 56.91 2 0 -3.74-999 ?-999 ?-999 ? O2 SO4 A 130s mLYS^A 99 34.90 6.60 56.39 35.32 5.70 56.29 35.16 7.42 54.12 35.36 6.26 53.72 35.26 7.75 55.59 36.71 8.27 55.92 2 0 6.09-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 100 34.81 8.41 53.31 34.58 9.27 53.76 35.67 9.29 51.27 35.56 10.49 51.59 34.77 8.23 51.87 33.34 8.34 51.28 3 0 8.59-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 101 36.53 8.86 50.36 36.43 7.89 50.15 37.48 9.67 48.26 37.48 8.59 47.72 37.52 9.75 49.73 39.01 9.45 50.28 3 0 12.12-999 ?-999 ?-999 ? O2 SO4 A 130 mASP^A 102 37.34 10.81 47.58 37.19 11.62 48.15 38.81 11.29 45.75 39.34 12.23 46.31 37.42 10.85 46.14 36.45 11.90 45.59 2 0 15.26-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 103 39.38 10.65 44.74 38.86 9.89 44.35 40.61 11.24 42.77 39.99 10.41 42.06 40.69 11.05 44.27 41.80 9.95 44.60 3 0 18.53-999 ?-999 ?-999 ? O2 SO4 A 130 mTHR^A 104 41.23 12.31 42.26 41.62 12.94 42.93 42.77 12.67 40.41 43.56 13.28 41.10 41.32 12.54 40.83 40.54 13.91 40.47 2 0 22.02-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 105 43.11 12.12 39.25 42.37 11.65 38.78 44.29 12.98 37.44 43.49 12.60 36.59 44.45 12.20 38.73 45.06 10.78 38.42 3 0 21.20-999 ?-999 ?-999 ? CL CL B 131 mTHR^A 106 45.04 14.06 37.31 45.60 14.23 38.13 46.43 15.07 35.49 47.46 14.88 36.17 45.04 14.90 36.08 44.49 16.33 36.37 2 0 23.24-999 ?-999 ?-999 ? CL CL B 131 mASN.A 107 46.50 15.43 34.22 45.63 15.40 33.73 47.95 17.36 33.70 47.08 18.03 34.29 47.81 15.83 33.65 47.99 15.30 32.22 2 0 23.41-999 ?-999 ?-999 ? CL CL B 131 mGLN.A 108 48.98 17.92 33.09 49.47 17.31 32.46 48.40 20.26 32.65 48.42 21.47 32.93 49.34 19.32 33.35 50.72 19.62 32.84 2 0 24.65-999 ?-999 ?-999 ? CL CL B 131 mLEU.A 109 47.60 19.69 31.76 47.81 18.73 31.58 45.23 20.39 31.92 44.26 21.06 31.57 46.51 20.40 31.10 46.23 19.82 29.73 3 0 28.16-999 ?-999 ?-999 ? CL CL B 131 mLYS.A 110 45.25 19.70 33.06 46.16 19.34 33.28 42.98 18.62 33.25 41.83 18.60 33.69 44.02 19.51 33.89 43.40 20.85 34.31 2 0 27.41-999 ?-999 ?-999 ? CL CL B 131 mGLN.A 111 43.38 17.86 32.22 44.23 18.19 31.81 42.60 15.50 32.76 43.65 15.05 33.19 42.65 16.67 31.75 43.31 16.16 30.49 2 0 28.22-999 ?-999 ?-999 ? CL CL B 131 mGLU^A 112 41.41 14.99 33.11 40.63 15.42 32.66 41.79 12.59 33.46 41.32 12.20 32.42 41.33 13.87 34.10 39.95 13.74 34.75 2 0 25.93-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^A 113 42.75 11.98 34.12 43.04 12.50 34.91 42.50 9.56 34.38 42.20 8.59 33.71 43.32 10.68 33.73 44.82 10.60 34.15 3 0 24.26-999 ?-999 ?-999 ? O3 SO4 B 130 mALA^A 114 42.07 9.75 35.64 42.32 10.63 36.04 40.62 9.41 37.51 41.01 10.47 37.95 41.31 8.76 36.36 42.22 7.57 36.94 2 0 22.88-999 ?-999 ?-999 ? O3 SO4 B 130 mLYS^A 115 39.55 8.75 38.00 39.25 7.95 37.49 38.56 7.99 39.96 38.02 7.00 39.37 38.89 9.22 39.21 37.56 9.96 38.90 2 0 21.79-999 ?-999 ?-999 ? O2 SO4 A 130 mALA^A 116 38.82 8.01 41.24 39.25 8.85 41.57 37.79 7.30 43.34 37.92 8.44 43.80 38.51 6.89 42.07 39.81 6.09 42.37 2 0 18.93-999 ?-999 ?-999 ? O2 SO4 A 130 mTHR^A 117 37.05 6.34 43.95 37.00 5.48 43.45 36.76 5.50 46.21 36.70 4.32 45.81 36.39 6.61 45.26 34.85 6.68 45.06 2 0 15.16-999 ?-999 ?-999 ? O2 SO4 A 130 mPHE^A 118 37.09 5.85 47.46 37.01 6.83 47.66 36.60 4.89 49.65 36.31 5.93 50.15 37.53 4.88 48.44 38.95 5.18 48.89 3 0 13.10-999 ?-999 ?-999 ? O2 SO4 A 130 mTHR^A 119 36.13 3.72 50.07 36.52 2.95 49.57 35.93 2.95 52.31 36.43 1.83 52.19 35.15 3.58 51.15 33.95 2.68 50.72 2 0 10.00-999 ?-999 ?-999 ? O2 SO4 A 130 mMET^A 120 36.10 3.70 53.39 35.56 4.54 53.39 36.33 3.00 55.82 35.35 3.65 56.17 37.03 3.25 54.49 38.23 4.19 54.63 2 0 9.04-999 ?-999 ?-999 ? O2 SO4 A 130 mPHE^A 121 36.84 2.01 56.55 37.58 1.50 56.12 37.33 2.42 58.86 38.56 2.22 58.75 36.35 1.73 57.88 36.29 0.17 58.12 3 0 8.21-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^A 122 36.80 3.22 59.78 35.82 3.37 59.69 38.16 2.82 61.90 37.35 2.31 62.64 37.68 3.83 60.82 37.09 5.11 61.40 3 0 8.24-999 ?-999 ?-999 ? O2 SO4 A 130 mTHR^A 123 39.47 2.49 61.89 39.99 2.92 61.16 40.44 2.28 64.20 40.26 1.70 65.27 40.06 1.58 62.88 41.30 0.79 62.37 2 0 11.82-999 ?-999 ?-999 ? O2 SO4 A 130 mGLY^A 124 40.96 3.51 64.14 41.16 3.82 63.21 41.57 5.76 65.07 42.01 6.09 63.93 41.19 4.30 65.35-999.99-999.99-999.99 1 0 12.41-999 ?-999 ?-999 ? O4 SO4 A 130 mLYS^A 125 41.50 6.60 66.10 40.98 6.23 66.88 43.63 7.84 65.93 44.27 6.96 66.44 42.10 7.92 66.12 41.77 8.61 67.43 2 0 13.04-999 ?-999 ?-999 ? O4 SO4 A 130 mARG.A 126 44.20 8.80 65.24 43.56 9.41 64.77 46.16 9.28 66.58 45.52 10.05 67.28 45.65 8.91 65.17 46.07 10.01 64.20 2 0 16.20-999 ?-999 ?-999 ? O4 SO4 A 130 mLYS.A 127 47.30 8.74 66.97 47.71 8.13 66.30 46.85 9.17 69.41 47.15 9.55 70.56 47.90 9.04 68.28 48.74 10.31 68.21 2 0 19.27-999 ?-999 ?-999 ? O4 SO4 A 130 mASN.B 4 57.81 5.95 54.84 58.30 5.29 54.28 55.73 7.32 55.02 55.02 6.44 54.53 57.06 6.95 55.68 57.93 8.16 56.07 2 0 7.86-999 ?-999 ?-999 ? CL CL B 131 mHIS.B 5 55.35 8.61 55.00 55.99 9.26 55.40 53.92 8.64 52.90 52.88 8.14 52.49 54.05 8.95 54.40 53.59 10.38 54.71 3 0 9.70-999 ?-999 ?-999 ? CL CL B 131 mLEU.B 6 54.95 8.98 52.11 55.63 9.56 52.56 56.27 7.60 50.58 57.38 7.97 51.03 55.04 8.51 50.71 55.13 9.72 49.73 3 0 7.33-999 ?-999 ?-999 ? CL CL B 131 mHIS.B 7 56.12 6.44 49.93 55.20 6.28 49.56 56.99 4.66 48.54 55.85 4.55 48.03 57.21 5.50 49.78 57.37 4.57 51.01 3 0 4.12-999 ?-999 ?-999 ? CL CL B 131 mGLU.B 8 58.09 4.06 48.04 58.95 4.22 48.53 57.22 1.95 47.13 57.33 1.30 48.15 57.99 3.24 46.88 59.36 2.98 46.26 2 0 -4.42-999 ?-999 ?-999 ? CL CL B 131s mILE^B 9 56.49 1.51 46.13 56.48 2.08 45.30 56.11 -0.50 45.06 56.30 0.07 43.98 55.77 0.29 46.28 54.24 0.59 46.34 3 0 7.78-999 ?-999 ?-999 ? CL CL B 131 mARG^B 10 56.27 -1.80 45.21 56.20 -2.14 46.15 55.55 -3.77 43.88 55.13 -4.29 44.91 56.52 -2.62 43.99 57.94 -3.20 44.08 2 0 10.35-999 ?-999 ?-999 ? CL CL B 131 mVAL^B 11 55.29 -4.21 42.64 55.76 -3.75 41.89 54.95 -6.24 41.41 55.54 -5.82 40.43 54.40 -5.29 42.43 52.97 -4.78 41.96 3 0 14.07-999 ?-999 ?-999 ? CL CL B 131 mPHE.B 12 54.79 -7.56 41.69 54.26 -7.72 42.53 56.89 -8.66 40.89 57.53 -8.79 39.85 55.33 -8.66 40.86 54.80 -8.67 39.42 3 0 17.04-999 ?-999 ?-999 ? CL CL B 131 mGLU.B 13 57.48 -8.47 42.08 56.88 -8.24 42.84 59.22 -10.14 42.00 60.32 -10.56 41.72 58.93 -8.62 42.16 59.40 -8.14 43.51 2 0 15.46-999 ?-999 ?-999 ? CL CL B 131 mASN.B 14 58.17 -10.95 42.22 57.34 -10.46 42.50 56.84 -12.88 41.68 55.81 -12.21 41.97 58.23 -12.40 42.06 58.78 -13.12 43.36 2 0 18.98-999 ?-999 ?-999 ? CL CL B 131 mPHE.B 15 56.78 -14.02 41.00 57.67 -14.43 40.80 55.77 -15.98 39.98 56.85 -16.27 39.46 55.51 -14.61 40.59 54.74 -13.73 39.57 3 0 22.11-999 ?-999 ?-999 ? CL CL B 131 mASP^B 16 54.73 -16.81 40.05 53.97 -16.50 40.62 53.31 -18.17 38.65 52.23 -18.13 39.25 54.69 -18.04 39.38 54.91 -19.11 40.42 2 0 25.83-999 ?-999 ?-999 ? CL CL B 131 mMET^B 17 53.37 -18.33 37.35 54.29 -18.29 36.97 51.77 -20.01 36.69 52.50 -20.90 36.23 52.18 -18.52 36.56 52.54 -18.18 35.14 2 0 27.32-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 18 50.66 -20.30 37.33 50.11 -19.49 37.58 49.44 -22.25 36.44 49.56 -23.39 36.08 50.26 -21.66 37.65 49.38 -21.65 38.91 3 0 27.72-999 ?-999 ?-999 ? O3 SO4 B 130 mSER^B 19 48.56 -21.48 35.85 48.49 -20.55 36.23 47.17 -20.87 33.97 46.78 -19.85 34.53 47.77 -22.01 34.72 46.69 -23.06 35.14 2 0 24.87-999 ?-999 ?-999 ? O3 SO4 B 130 mPHE^B 20 47.23 -21.01 32.65 47.64 -21.87 32.33 45.76 -20.78 30.87 46.14 -21.58 30.03 46.77 -20.04 31.75 47.92 -19.46 30.94 3 0 21.99-999 ?-999 ?-999 ? O3 SO4 B 130 mGLU^B 21 44.47 -20.54 31.08 44.31 -19.80 31.74 42.36 -20.37 29.80 42.38 -19.19 30.07 43.40 -21.30 30.37 42.72 -22.36 31.28 2 0 19.94-999 ?-999 ?-999 ? O3 SO4 B 130 mLYS.B 22 41.43 -20.91 28.99 41.40 -21.90 28.92 39.59 -19.34 29.32 38.82 -20.03 30.05 40.54 -20.05 28.29 39.78 -20.87 27.27 2 0 16.68-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY.B 23 39.67 -18.00 29.41 40.31 -17.55 28.79 39.15 -17.61 31.83 38.36 -17.32 32.73 38.83 -17.30 30.41-999.99-999.99-999.99 1 0 14.19-999 ?-999 ?-999 ? O3 SO4 B 130 mHIS^B 24 40.32 -18.19 32.10 40.90 -18.33 31.29 42.26 -18.66 33.69 42.98 -19.52 33.12 40.71 -18.59 33.46 40.02 -19.95 33.80 3 0 17.50-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 25 42.79 -17.82 34.60 42.10 -17.35 35.15 44.51 -17.60 36.21 43.79 -16.90 36.95 44.26 -17.63 34.75 44.76 -16.34 34.06 3 0 19.97-999 ?-999 ?-999 ? O3 SO4 B 130 mILE^B 26 45.46 -18.44 36.65 45.84 -19.01 35.92 47.42 -18.20 38.19 48.28 -18.74 37.46 45.92 -18.52 38.04 45.63 -19.88 38.61 3 0 23.27-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 27 47.74 -17.32 39.12 46.94 -16.99 39.62 49.31 -16.75 40.84 48.41 -16.23 41.54 49.17 -16.88 39.35 49.49 -15.48 38.67 3 0 25.67-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 28 50.46 -17.20 41.37 51.06 -17.72 40.75 51.92 -15.97 42.82 52.65 -15.74 41.82 50.76 -16.93 42.75 51.15 -18.26 43.56 2 0 25.07-999 ?-999 ?-999 ? CL CL B 131 mTHR^B 29 52.09 -15.41 44.02 51.42 -15.69 44.72 53.33 -14.46 45.79 52.42 -14.87 46.56 53.17 -14.48 44.28 52.88 -13.02 43.73 2 0 21.57-999 ?-999 ?-999 ? CL CL B 131 mGLU^B 30 54.51 -14.07 46.22 55.18 -13.88 45.50 54.92 -12.47 48.12 55.71 -11.73 47.55 54.76 -13.96 47.67 56.09 -14.72 48.04 2 0 19.98-999 ?-999 ?-999 ? CL CL B 131 mVAL.B 31 54.24 -12.10 49.18 53.71 -12.85 49.57 55.63 -10.49 50.33 56.09 -11.30 51.16 54.27 -10.74 49.73 53.16 -10.53 50.77 3 0 17.09-999 ?-999 ?-999 ? CL CL B 131 mVAL~B 32 56.27 -9.37 49.91 55.69 -8.76 49.37 57.73 -7.66 50.78 56.72 -6.99 50.80 57.70 -9.06 50.22 58.66 -9.28 49.02 3 0 14.39-999 ?-999 ?-999 ? CL CL B 131 mASP~B 33 58.88 -7.21 51.29 59.65 -7.85 51.22 58.40 -4.74 51.11 57.70 -3.89 51.66 59.01 -5.93 51.89 60.49 -5.66 52.15 2 0 11.30-999 ?-999 ?-999 ? CL CL B 131 mLYS~B 34 58.63 -4.68 49.83 59.12 -5.47 49.47 56.77 -3.69 48.52 56.30 -2.86 47.70 58.18 -3.51 49.05 59.17 -3.22 47.91 2 0 8.92-999 ?-999 ?-999 ? CL CL B 131 mSER~B 35 56.12 -4.77 48.99 56.75 -5.39 49.47 53.77 -4.30 49.85 52.50 -4.20 49.71 54.64 -5.03 48.82 54.40 -6.54 49.08 2 0 11.91-999 ?-999 ?-999 ? CL CL B 131 mLEU~B 36 54.43 -3.93 50.94 55.42 -3.99 50.86 53.41 -1.93 52.21 54.05 -1.08 51.54 53.74 -3.47 52.15 54.59 -3.86 53.37 3 0 11.55-999 ?-999 ?-999 ? CL CL B 131 mASN.B 37 52.38 -1.59 52.97 51.86 -2.35 53.35 52.72 0.23 54.55 53.47 -0.55 55.22 52.04 -0.23 53.23 50.48 -0.10 53.26 2 0 11.21-999 ?-999 ?-999 ? CL CL B 131 mTYR.B 38 52.43 1.46 54.96 51.75 1.96 54.42 52.69 1.38 57.48 53.42 1.53 58.45 53.11 1.98 56.14 53.16 3.55 56.18 3 0 10.98-999 ?-999 ?-999 ? CL CL B 131 mTYR.B 39 51.56 0.64 57.54 50.99 0.69 56.71 51.77 -1.57 58.65 51.44 -2.39 59.51 51.21 -0.15 58.73 49.68 -0.24 59.00 3 0 14.61-999 ?-999 ?-999 ? CL CL B 131 mGLY.B 40 52.58 -1.91 57.62 52.70 -1.20 56.93 52.40 -4.40 56.99 52.81 -5.59 57.02 53.21 -3.27 57.60-999.99-999.99-999.99 1 0 14.09-999 ?-999 ?-999 ? CL CL B 131 mPHE.B 41 51.27 -4.04 56.36 51.06 -3.07 56.39 50.53 -4.85 54.18 50.98 -3.80 53.70 50.43 -5.05 55.70 48.97 -4.84 56.15 3 0 15.98-999 ?-999 ?-999 ? CL CL B 131 mALA.B 42 50.05 -5.82 53.40 49.66 -6.61 53.88 49.29 -4.45 51.52 48.18 -4.25 51.96 50.11 -5.68 51.94 49.65 -6.95 51.21 2 0 15.55-999 ?-999 ?-999 ? CL CL B 131 mHIS~B 43 49.86 -3.65 50.68 50.75 -3.96 50.36 48.03 -2.64 49.35 48.03 -3.46 48.51 49.24 -2.43 50.26 50.32 -1.61 49.58 3 0 14.08-999 ?-999 ?-999 ? CL CL B 131 mGLY~B 44 46.99 -1.88 49.56 47.09 -1.25 50.33 46.10 -1.88 47.25 45.62 -2.63 46.49 45.81 -1.97 48.73-999.99-999.99-999.99 1 0 16.90-999 ?-999 ?-999 ? CL CL B 131 mGLY~B 45 46.98 -0.97 46.88 47.30 -0.39 47.63 48.15 -2.00 44.95 47.91 -2.36 43.88 47.42 -0.81 45.53-999.99-999.99-999.99 1 0 15.43-999 ?-999 ?-999 ? CL CL B 131 mTYR~B 46 49.05 -2.59 45.73 49.24 -2.08 46.57 48.65 -4.92 45.16 48.67 -5.50 44.14 49.70 -3.81 45.44 50.68 -4.16 46.55 3 0 14.97-999 ?-999 ?-999 ? CL CL B 131 mILE~B 47 47.73 -5.14 46.07 47.84 -4.58 46.89 45.86 -5.84 44.64 45.67 -6.70 43.87 46.68 -6.11 45.90 45.74 -6.22 47.13 3 0 18.57-999 ?-999 ?-999 ? CL CL B 131 mPHE~B 48 45.41 -4.61 44.43 45.61 -3.98 45.18 45.52 -4.55 41.99 45.01 -5.06 41.06 44.70 -4.24 43.23 44.26 -2.81 43.26 3 0 19.86-999 ?-999 ?-999 ? CL CL B 131 mTHR~B 49 46.79 -4.22 42.01 47.11 -3.85 42.88 47.77 -5.93 40.43 47.80 -6.29 39.26 47.60 -4.43 40.77 49.03 -3.75 40.95 2 0 18.62-999 ?-999 ?-999 ? CL CL B 131 mLEU~B 50 47.85 -6.77 41.47 47.93 -6.32 42.36 46.63 -8.61 40.46 46.70 -9.37 39.45 47.85 -8.23 41.28 47.85 -8.98 42.64 3 0 20.41-999 ?-999 ?-999 ? CL CL B 131 mCYH~B 51 45.48 -8.15 40.94 45.59 -7.60 41.77 44.22 -7.95 38.88 43.77 -8.63 37.99 44.18 -8.47 40.27 42.97 -7.92 41.06 2 0 20.79-999 ?-999 ?-999 ? O3 SO4 B 130 mASP~B 52 44.62 -6.72 38.69 45.01 -6.29 39.50 45.34 -6.77 36.35 44.85 -6.95 35.30 44.52 -6.06 37.43 44.88 -4.60 37.57 2 0 19.15-999 ?-999 ?-999 ? O3 SO4 B 130 mGLN~B 53 46.58 -7.14 36.64 46.88 -6.89 37.56 46.83 -9.17 35.32 46.76 -9.46 34.21 47.43 -7.84 35.70 48.88 -8.06 36.17 2 0 20.47-999 ?-999 ?-999 ? O3 SO4 B 130 mILE~B 54 46.40 -9.94 36.30 46.59 -9.61 37.22 44.49 -10.91 35.13 44.27 -11.67 34.27 45.72 -11.15 36.02 45.43 -12.00 37.28 3 0 19.52-999 ?-999 ?-999 ? O3 SO4 B 130 mSER~B 55 43.77 -9.82 35.28 44.12 -9.16 35.96 42.91 -9.44 33.03 42.18 -9.94 32.12 42.55 -9.65 34.47 41.64 -8.55 34.99 2 0 15.84-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY~B 56 44.03 -8.73 32.78 44.48 -8.39 33.60 44.91 -9.80 30.71 44.70 -9.97 29.49 44.52 -8.50 31.39-999.99-999.99-999.99 1 0 15.94-999 ?-999 ?-999 ? O3 SO4 B 130 mLEU~B 57 45.38 -10.73 31.51 45.44 -10.43 32.46 44.56 -12.94 30.70 44.53 -13.73 29.72 45.78 -12.08 30.99 46.68 -12.84 31.97 3 0 17.53-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL~B 58 43.52 -12.79 31.53 43.71 -12.24 32.34 41.73 -12.93 29.96 41.36 -13.75 29.04 42.22 -13.42 31.25 41.18 -13.15 32.41 3 0 14.94-999 ?-999 ?-999 ? O3 SO4 B 130 mSER~B 59 41.76 -11.60 29.80 42.09 -11.07 30.58 42.06 -11.53 27.26 41.43 -11.91 26.25 41.31 -10.99 28.56 41.45 -9.44 28.60 2 0 12.42-999 ?-999 ?-999 ? O3 SO4 B 130 mILE~B 60 43.40 -11.49 27.28 43.78 -10.97 28.05 43.80 -13.65 26.02 43.77 -14.12 24.87 44.22 -12.16 26.27 45.75 -12.04 26.63 3 0 15.12-999 ?-999 ?-999 ? O3 SO4 B 130 mSER~B 61 43.52 -14.39 27.09 43.62 -13.91 27.96 41.77 -16.08 26.23 41.55 -17.22 25.78 43.12 -15.80 26.99 43.04 -16.41 28.35 2 0 15.70-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR~B 62 40.92 -15.06 26.05 41.19 -14.22 26.51 39.92 -14.67 23.83 38.97 -14.65 23.02 39.70 -15.15 25.27 38.56 -14.26 25.84 2 0 12.42-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY.B 63 41.16 -14.29 23.49 41.85 -14.36 24.21 41.57 -12.28 21.89 42.02 -11.86 20.78 41.45 -13.80 22.14-999.99-999.99-999.99 1 0 13.52-999 ?-999 ?-999 ? O3 SO4 B 130 mPHE^B 64 41.24 -11.44 22.89 41.11 -11.88 23.78 42.03 -8.99 23.19 42.64 -9.22 24.27 41.08 -9.96 22.56 39.65 -9.44 22.72 3 0 11.80-999 ?-999 ?-999 ? O3 SO4 B 130 mASP^B 65 42.23 -7.90 22.45 42.04 -7.96 21.47 41.40 -6.11 23.75 40.26 -6.27 23.23 42.70 -6.74 23.16 43.65 -5.86 22.32 2 0 13.06-999 ?-999 ?-999 ? O3 SO4 B 130 mALA^B 66 41.55 -5.57 24.94 42.48 -5.60 25.31 41.04 -4.17 26.63 42.06 -4.59 27.15 40.39 -4.98 25.60 39.43 -6.03 26.18 2 0 10.89-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 67 40.55 -2.97 26.84 39.77 -2.71 26.28 40.16 -1.96 29.00 38.98 -2.06 28.85 41.13 -2.12 27.82 41.53 -0.79 27.20 3 0 12.83-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 68 40.66 -1.73 30.18 41.65 -1.64 30.18 39.22 -0.22 31.59 39.96 0.71 31.69 39.81 -1.62 31.35 40.58 -2.12 32.54 2 0 13.15-999 ?-999 ?-999 ? O3 SO4 B 130 mLEU^B 69 37.90 -0.10 31.65 37.41 -0.97 31.62 37.00 1.53 33.25 37.04 2.69 33.65 37.25 1.22 31.76 35.84 1.25 31.12 3 0 13.25-999 ?-999 ?-999 ? O3 SO4 B 130 mGLN^B 70 36.64 0.51 33.99 36.54 -0.34 33.48 36.62 -0.69 36.16 36.43 -1.74 35.66 36.40 0.61 35.40 35.06 1.35 35.71 2 0 14.63-999 ?-999 ?-999 ? O3 SO4 B 130 mSER^B 71 37.07 -0.55 37.39 37.32 0.39 37.62 36.69 -1.33 39.66 36.64 -0.21 40.03 37.19 -1.63 38.32 38.63 -2.08 38.51 2 0 16.16-999 ?-999 ?-999 ? O3 SO4 B 130 mSER^B 72 36.35 -2.37 40.38 36.48 -3.22 39.87 36.47 -3.49 42.51 36.52 -4.57 42.05 35.85 -2.37 41.73 34.34 -2.58 41.78 2 0 18.32-999 ?-999 ?-999 ? O3 SO4 B 130 mILE^B 73 36.94 -3.19 43.69 36.83 -2.23 43.97 37.04 -4.11 45.94 36.84 -3.05 46.47 37.56 -4.15 44.53 39.09 -3.97 44.51 3 0 19.86-999 ?-999 ?-999 ? O2 SO4 A 130 mASN^B 74 36.84 -5.27 46.53 36.81 -6.05 45.89 37.86 -6.00 48.66 38.38 -7.02 48.18 36.67 -5.39 47.97 35.45 -6.27 48.29 2 0 17.97-999 ?-999 ?-999 ? O2 SO4 A 130 mTYR^B 75 38.22 -5.43 49.83 37.68 -4.63 50.09 38.69 -6.65 51.83 38.13 -6.03 52.71 39.31 -5.94 50.63 40.31 -4.81 51.12 3 0 18.03-999 ?-999 ?-999 ? O2 SO4 A 130 mLEU.B 76 38.87 -7.96 51.90 39.48 -8.32 51.20 39.09 -9.08 54.11 38.63 -8.99 55.28 38.21 -8.78 52.93 37.74 -10.15 52.32 3 0 18.85-999 ?-999 ?-999 ? O2 SO4 A 130 mLYS.B 77 40.36 -9.39 53.84 40.60 -9.32 52.87 42.71 -9.15 54.50 43.00 -8.90 53.31 41.32 -9.78 54.87 41.40 -11.32 54.91 2 0 20.65-999 ?-999 ?-999 ? O2 SO4 A 130 mSER.B 78 43.55 -8.93 55.47 43.19 -9.15 56.38 45.79 -9.39 54.59 45.79 -10.51 54.94 44.86 -8.42 55.24 45.48 -8.01 56.54 2 0 21.66-999 ?-999 ?-999 ? O2 SO4 A 130 mGLY.B 79 46.57 -8.91 53.65 46.27 -8.03 53.27 48.92 -9.32 54.14 49.10 -8.25 54.61 47.76 -9.59 53.21-999.99-999.99-999.99 1 0 20.14-999 ?-999 ?-999 ? CL CL B 131 mLYS.B 80 49.71 -10.33 54.43 49.49 -11.18 53.94 52.10 -10.48 54.71 52.16 -11.27 53.74 50.79 -10.16 55.40 50.58 -11.12 56.60 2 0 19.27-999 ?-999 ?-999 ? CL CL B 131 mLEU.B 81 53.17 -9.87 55.24 52.99 -9.21 55.96 54.73 -11.69 54.78 54.54 -12.37 55.79 54.47 -10.17 54.77 55.45 -9.47 55.69 3 0 17.36-999 ?-999 ?-999 ? CL CL B 131 mGLY.B 82 55.20 -12.22 53.68 55.35 -11.57 52.94 54.33 -14.52 53.09 54.54 -15.73 52.83 55.45 -13.65 53.58-999.99-999.99-999.99 1 0 19.85-999 ?-999 ?-999 ? CL CL B 131 mASP.B 83 53.13 -14.00 52.97 53.06 -13.05 53.28 52.24 -15.11 50.95 52.63 -14.31 50.17 52.03 -14.77 52.42 50.72 -14.01 52.50 2 0 21.90-999 ?-999 ?-999 ? CL CL B 131 mTHR^B 84 51.88 -16.32 50.60 51.76 -16.95 51.36 50.23 -16.39 48.89 49.33 -16.93 49.45 51.68 -16.68 49.24 52.08 -18.09 48.94 2 0 23.57-999 ?-999 ?-999 ? CL CL B 131 mLEU^B 85 50.06 -15.50 47.96 50.89 -15.09 47.58 48.52 -15.81 46.18 49.34 -15.75 45.29 48.79 -15.13 47.54 48.71 -13.59 47.42 3 0 23.63-999 ?-999 ?-999 ? CL CL B 131 mLEU^B 86 47.31 -16.35 46.02 46.73 -16.29 46.84 45.84 -16.10 44.07 44.79 -15.77 44.61 46.85 -16.98 44.79 46.24 -18.42 45.05 3 0 26.56-999 ?-999 ?-999 ? CL CL B 131 mILE^B 87 46.17 -15.70 42.89 47.04 -16.07 42.57 44.64 -15.57 41.03 45.25 -16.11 40.15 45.36 -14.81 42.13 46.17 -13.63 41.55 3 0 24.04-999 ?-999 ?-999 ? O3 SO4 B 130 mASP^B 88 43.33 -15.61 41.10 42.95 -15.07 41.85 41.58 -15.45 39.45 40.64 -14.92 40.09 42.52 -16.39 40.15 41.73 -17.43 40.95 2 0 21.45-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY^B 89 41.78 -15.30 38.14 42.57 -15.82 37.79 40.04 -15.38 36.47 40.50 -16.44 35.96 40.97 -14.46 37.28-999.99-999.99-999.99 1 0 17.77-999 ?-999 ?-999 ? O3 SO4 B 130 mARG^B 90 38.79 -15.01 36.38 38.59 -14.18 36.92 36.98 -14.80 34.73 36.47 -13.87 35.21 37.80 -15.71 35.59 36.87 -16.53 36.47 2 0 15.36-999 ?-999 ?-999 ? O3 SO4 B 130 mCYH^B 91 36.85 -15.09 33.46 37.37 -15.88 33.15 34.50 -14.50 32.91 34.04 -15.58 32.96 36.00 -14.25 32.63 36.33 -14.35 31.16 2 0 11.69-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 92 33.77 -13.45 33.13 34.25 -12.59 32.96 31.48 -13.16 32.42 30.40 -13.63 32.33 32.42 -13.52 33.56 32.22 -12.59 34.77 3 0 10.52-999 ?-999 ?-999 ? O3 SO4 B 130 mHIS^B 93 31.96 -12.31 31.55 32.86 -11.94 31.80 32.26 -11.75 29.19 33.04 -10.86 29.20 31.28 -11.94 30.34 30.50 -10.68 30.54 3 0 -6.84-999 ?-999 ?-999 ? O3 SO4 B 130s mASP^B 94 32.17 -12.60 28.20 31.41 -13.24 28.30 32.38 -12.13 25.81 31.92 -12.89 25.03 33.08 -12.61 27.07 33.65 -14.01 26.88 2 0 6.23-999 ?-999 ?-999 ? O3 SO4 B 130 mGLY.B 95 32.29 -10.84 25.65 32.91 -10.30 26.22 32.05 -9.71 23.49 33.29 -9.56 23.47 31.36 -10.30 24.68-999.99-999.99-999.99 1 0 -3.13-999 ?-999 ?-999 ? O3 SO4 B 130s mARG.B 96 31.20 -9.38 22.52 30.28 -9.70 22.72 32.18 -7.27 21.61 33.28 -6.97 21.14 31.55 -8.63 21.30 30.28 -8.46 20.43 2 0 -3.51-999 ?-999 ?-999 ? O1 SO4 B 130s mTHR.B 97 31.51 -6.52 22.48 30.79 -7.05 22.93 32.48 -4.93 24.13 33.42 -4.09 24.31 31.78 -5.08 22.77 30.36 -4.29 22.79 2 0 -3.48-999 ?-999 ?-999 ? O1 SO4 B 130s mTHR^B 98 32.05 -5.74 25.10 31.31 -6.36 24.85 33.18 -7.00 26.98 32.79 -8.06 26.50 32.68 -5.67 26.44 31.71 -5.00 27.48 2 0 -3.65-999 ?-999 ?-999 ? O3 SO4 B 130s mLYS^B 99 34.07 -6.95 27.99 34.50 -6.05 28.13 34.29 -7.74 30.29 34.63 -6.61 30.67 34.38 -8.11 28.82 35.77 -8.67 28.47 2 0 5.81-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 100 33.91 -8.70 31.11 33.61 -9.54 30.66 34.67 -9.69 33.15 34.45 -10.84 32.78 33.91 -8.53 32.55 32.48 -8.48 33.16 3 0 8.42-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 101 35.63 -9.38 34.03 35.65 -8.40 34.25 36.51 -10.23 36.12 36.58 -9.12 36.67 36.57 -10.36 34.62 38.06 -10.15 34.10 3 0 11.87-999 ?-999 ?-999 ? O3 SO4 B 130 mASP^B 102 36.29 -11.34 36.79 36.13 -12.14 36.22 37.62 -11.90 38.71 38.08 -12.90 38.12 36.29 -11.34 38.27 35.18 -12.24 38.86 2 0 15.01-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 103 38.22 -11.33 39.76 37.74 -10.52 40.10 39.41 -12.07 41.81 38.91 -11.23 42.50 39.47 -11.87 40.33 40.69 -10.95 39.95 3 0 18.40-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 104 39.87 -13.24 42.30 40.19 -13.89 41.61 41.31 -13.70 44.17 42.08 -14.34 43.51 39.87 -13.50 43.74 39.02 -14.77 44.14 2 0 21.86-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 105 41.66 -13.07 45.27 40.98 -12.45 45.64 42.69 -14.11 47.18 41.85 -13.77 48.01 42.92 -13.28 45.88 43.67 -11.94 46.18 3 0 25.09-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 106 43.54 -15.09 47.35 44.30 -15.08 46.70 44.75 -16.40 49.05 45.78 -16.31 48.44 43.40 -16.08 48.35 42.69 -17.23 47.65 2 0 27.53-999 ?-999 ?-999 ? CL CL B 131 mASN.B 107 44.75 -16.72 50.32 43.84 -16.76 50.74 46.15 -18.52 51.17 45.31 -19.20 50.60 46.00 -17.00 51.02 46.05 -16.25 52.35 2 0 26.71-999 ?-999 ?-999 ? CL CL B 131 mGLN.B 108 47.15 -19.06 51.94 47.70 -18.40 52.46 46.31 -21.30 52.72 46.20 -22.49 52.48 47.36 -20.53 51.96 48.74 -20.98 52.37 2 0 29.06-999 ?-999 ?-999 ? CL CL B 131 mLEU.B 109 45.53 -20.63 53.57 45.80 -19.68 53.72 43.16 -21.21 53.29 42.10 -21.69 53.64 44.38 -21.21 54.22 44.06 -20.43 55.50 3 0 31.43-999 ?-999 ?-999 ? CL CL B 131 mLYS.B 110 43.32 -20.63 52.09 44.25 -20.33 51.90 41.16 -19.50 51.64 40.03 -19.56 51.15 42.22 -20.46 51.17 41.57 -21.81 50.76 2 0 31.12-999 ?-999 ?-999 ? O2 SO4 A 130 mGLN.B 111 41.53 -18.60 52.55 42.40 -18.81 53.01 40.87 -16.35 51.72 41.95 -16.13 51.20 40.72 -17.42 52.84 41.20 -16.83 54.15 2 0 27.44-999 ?-999 ?-999 ? O2 SO4 A 130 mGLU^B 112 39.75 -15.72 51.37 38.93 -16.02 51.86 40.26 -13.40 50.93 39.85 -12.90 51.98 39.70 -14.70 50.36 38.29 -14.57 49.78 2 0 25.37-999 ?-999 ?-999 ? O2 SO4 A 130 mVAL^B 113 41.28 -12.86 50.27 41.55 -13.34 49.44 41.22 -10.47 50.11 40.99 -9.44 50.71 41.90 -11.66 50.79 43.40 -11.70 50.47 3 0 23.63-999 ?-999 ?-999 ? O2 SO4 A 130 mALA^B 114 40.92 -10.62 48.83 41.12 -11.52 48.45 39.53 -10.08 46.92 39.84 -11.15 46.41 40.34 -9.53 48.09 41.46 -8.60 47.55 2 0 22.39-999 ?-999 ?-999 ? O2 SO4 A 130 mLYS^B 115 38.52 -9.35 46.49 38.33 -8.55 47.06 37.57 -8.48 44.42 37.06 -7.44 44.92 37.78 -9.72 45.27 36.40 -10.41 45.64 2 0 21.65-999 ?-999 ?-999 ? O3 SO4 B 130 mALA^B 116 37.90 -8.58 43.13 38.25 -9.47 42.84 36.96 -7.81 41.00 36.98 -8.99 40.58 37.73 -7.43 42.23 39.13 -6.83 41.85 2 0 18.74-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 117 36.37 -6.80 40.35 36.42 -5.91 40.82 36.17 -5.90 38.15 36.27 -4.74 38.59 35.69 -7.00 39.05 34.12 -6.96 39.22 2 0 15.02-999 ?-999 ?-999 ? O3 SO4 B 130 mPHE^B 118 36.54 -6.27 36.90 36.42 -7.24 36.70 36.14 -5.34 34.74 35.76 -6.43 34.22 37.06 -5.35 35.93 38.43 -5.81 35.47 3 0 13.10-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 119 35.76 -4.15 34.30 36.20 -3.39 34.79 35.59 -3.38 32.09 36.09 -2.29 32.20 34.80 -3.97 33.22 33.67 -2.93 33.60 2 0 10.08-999 ?-999 ?-999 ? O3 SO4 B 130 mMET^B 120 35.71 -4.14 31.01 35.12 -4.95 31.01 35.92 -3.53 28.59 34.87 -4.09 28.29 36.62 -3.78 29.91 37.67 -4.89 29.72 2 0 9.09-999 ?-999 ?-999 ? O3 SO4 B 130 mPHE^B 121 36.50 -2.64 27.79 37.33 -2.21 28.16 36.81 -3.11 25.46 38.03 -3.00 25.49 35.91 -2.35 26.47 35.87 -0.82 26.26 3 0 8.14-999 ?-999 ?-999 ? O3 SO4 B 130 mVAL^B 122 36.16 -3.90 24.62 35.17 -3.95 24.80 37.33 -3.70 22.44 36.53 -3.17 21.70 36.82 -4.63 23.53 35.85 -5.66 22.98 3 0 7.79-999 ?-999 ?-999 ? O3 SO4 B 130 mTHR^B 123 38.62 -3.49 22.34 39.17 -3.88 23.09 39.22 -3.61 19.93 38.63 -3.24 18.92 39.16 -2.77 21.24 40.45 -2.17 21.63 2 0 11.24-999 ?-999 ?-999 ? O1 SO4 B 130 mGLY^B 124 39.87 -4.77 19.98 40.45 -4.88 20.79 40.57 -7.03 19.16 41.26 -7.18 20.17 39.72 -5.78 18.95-999.99-999.99-999.99 1 0 11.61-999 ?-999 ?-999 ? O1 SO4 B 130 mLYS^B 125 40.50 -7.92 18.18 39.90 -7.63 17.44 42.74 -9.07 18.41 43.32 -8.07 18.14 41.23 -9.18 18.17 40.92 -9.91 16.87 2 0 13.37-999 ?-999 ?-999 ? O1 SO4 B 130 mARG.B 126 43.34 -10.15 18.92 42.73 -10.94 18.93 45.88 -10.43 18.43 47.00 -10.74 18.86 44.73 -10.20 19.41 44.86 -11.36 20.38 2 0 16.21-999 ?-999 ?-999 ? O3 SO4 B 130 mLYS.B 127 45.64 -10.38 17.14 44.73 -10.10 16.84 47.06 -9.55 15.40 48.13 -9.01 15.55 46.71 -10.72 16.26 46.39 -11.98 15.44 2 0 19.35-999 ?-999 ?-999 ? O1 SO4 B 130