HEADER UNKNOWN FUNCTION 01-MAY-09 3HA4 COMPND MIX1; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 FRAGMENT: UNP RESIDUES 46-195; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; SOURCE 3 ORGANISM_TAXID: 5664; SOURCE 4 STRAIN: FRIEDLIN; SOURCE 5 GENE: LMJF08.1200; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR M.A.GORMAN,P.J.WALSH,M.W.PARKER HET CO3 A 1 4 SITE 1 AC1 5 ARG A 66 LYS A 103 HIS A 104 HOH A 199 mGLU.A 58 77.27 -21.15 14.74 77.73 -20.68 15.49 75.77 -20.84 12.90 76.16 -20.29 11.87 76.60 -21.83 13.65 75.65 -22.88 14.21 2 0 88.01-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 59 74.57 -20.68 13.44 74.37 -21.37 14.13 73.18 -19.24 14.46 72.45 -18.31 14.66 73.62 -19.64 13.10 72.46 -20.23 12.34 2 0 88.28-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 60 73.62 -20.02 15.42 74.03 -20.87 15.09 74.53 -18.55 17.00 74.57 -17.96 18.05 73.55 -19.69 16.79 73.94 -20.91 17.61 3 0 86.38-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 61 75.34 -18.24 15.99 75.31 -18.86 15.21 75.38 -15.84 15.70 75.30 -14.94 16.48 76.17 -17.05 16.07 77.38 -17.12 15.13 2 0 83.64-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~A 62 74.80 -15.83 14.51 74.91 -16.67 13.98 73.06 -14.28 15.06 72.67 -13.16 15.11 74.08 -14.69 14.05 73.43 -14.99 12.76 2 0 84.28-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 63 72.63 -15.21 15.88 73.08 -16.09 15.78 72.09 -14.29 18.07 71.40 -13.55 18.68 71.58 -14.94 16.83 70.89 -16.22 17.20 2 0 84.26-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~A 64 73.31 -14.63 18.41 73.75 -15.30 17.81 74.27 -12.65 19.23 74.13 -11.81 20.06 73.93 -14.06 19.55 75.17 -14.83 19.91 2 0 80.98-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 65 74.67 -12.39 18.01 74.73 -13.19 17.41 73.85 -10.09 17.58 73.98 -9.01 18.05 74.99 -11.04 17.60 75.59 -11.02 16.21 2 0 79.49-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~A 66 72.72 -10.49 17.03 72.74 -11.43 16.69 70.92 -9.46 18.27 70.29 -8.49 18.57 71.56 -9.63 16.94 70.58 -10.21 15.95 2 0 -80.91-999 ?-999 ?-999 ? O3 CO3 A 1s mHIS~A 67 71.09 -10.44 19.09 71.63 -11.21 18.76 71.31 -9.40 21.22 70.78 -8.70 22.03 70.52 -10.36 20.37 70.48 -11.74 20.95 3 0 80.14-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~A 68 72.59 -9.33 21.00 72.94 -9.95 20.30 73.32 -7.00 21.22 73.74 -6.11 21.88 73.41 -8.41 21.73 74.86 -8.86 21.69 2 0 76.51-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 69 72.74 -6.80 20.05 72.39 -7.64 19.64 71.91 -4.52 20.38 70.80 -4.77 20.83 72.61 -5.49 19.43 71.86 -5.62 18.10 2 0 76.46-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.A 70 72.57 -3.42 20.66 73.44 -3.36 20.19 70.84 -1.74 21.02 70.09 -1.19 21.75 72.08 -2.39 21.55 73.22 -1.41 21.54 3 0 73.85-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.A 71 70.67 -1.79 19.73 71.40 -2.29 19.25 68.36 -2.08 18.95 67.39 -1.67 18.42 69.56 -1.20 19.05 69.97 -0.73 17.67 2 0 76.17-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.A 72 68.43 -3.27 19.48 69.28 -3.49 19.96 66.13 -3.81 20.23 66.26 -3.70 21.41 67.32 -4.18 19.35 67.79 -5.59 19.64 2 0 79.04-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.A 73 64.96 -3.66 19.63 64.99 -3.75 18.63 63.42 -4.59 21.21 63.45 -5.70 20.68 63.75 -3.37 20.39 62.67 -3.17 19.31 3 0 80.42-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~A 74 63.14 -4.42 22.50 63.23 -3.51 22.90 61.40 -6.13 22.58 60.56 -5.32 22.17 62.71 -5.64 23.19 62.52 -5.19 24.65 3 0 80.98-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~A 75 61.22 -7.45 22.51 61.97 -7.98 22.92 58.70 -7.60 22.51 57.74 -7.34 21.78 60.04 -8.06 21.90 60.19 -9.60 21.90 3 0 84.76-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~A 76 58.61 -7.45 23.81 59.44 -7.62 24.34 56.92 -5.69 24.04 55.78 -5.48 23.92 57.34 -7.08 24.35 57.55 -7.28 25.83 3 0 85.00-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 77 57.83 -4.75 23.89 58.77 -5.04 24.06 57.08 -3.34 22.02 56.24 -2.59 21.63 57.44 -3.42 23.50 58.51 -2.41 23.89 3 0 83.38-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 78 57.75 -4.15 21.23 58.47 -4.65 21.71 56.15 -4.95 19.58 55.44 -4.55 18.71 57.50 -4.33 19.83 58.60 -5.16 19.22 3 0 85.54-999 ?-999 ?-999 ? O3 CO3 A 1 mHIS~A 79 55.81 -5.94 20.36 56.51 -6.24 21.01 53.47 -5.52 20.66 52.46 -5.42 20.04 54.52 -6.53 20.27 54.45 -7.76 21.14 3 0 88.58-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 80 53.73 -4.77 21.70 54.59 -5.01 22.14 52.65 -2.60 21.10 51.55 -2.06 20.94 52.85 -3.71 22.15 53.34 -3.14 23.48 2 0 87.53-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~A 81 53.68 -2.30 20.34 54.51 -2.82 20.54 52.80 -1.75 18.14 52.11 -1.00 17.51 53.60 -1.29 19.32 54.99 -0.94 18.89 2 0 87.13-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 82 52.91 -3.01 17.85 53.50 -3.52 18.48 50.76 -3.77 17.00 49.95 -3.71 16.13 52.24 -3.60 16.72 52.86 -4.94 16.37 3 0 90.49-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 83 50.44 -3.97 18.26 51.21 -3.97 18.89 48.24 -2.91 18.69 47.06 -2.99 18.66 49.08 -4.17 18.67 49.01 -4.86 20.00 3 0 92.16-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 84 48.90 -1.78 18.74 49.89 -1.90 18.78 47.77 -0.19 17.35 46.90 0.60 17.18 48.28 -0.49 18.72 49.34 0.53 19.05 3 0 91.07-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 85 48.32 -0.84 16.35 48.95 -1.57 16.62 46.60 -0.79 14.59 46.01 -0.01 13.91 48.01 -0.50 15.00 48.96 -1.20 14.04 3 0 93.09-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~A 86 46.05 -1.91 14.98 46.62 -2.47 15.59 43.66 -1.39 15.11 42.55 -1.40 14.65 44.73 -2.28 14.55 44.43 -3.71 14.90 2 0 96.55-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 87 43.99 -0.63 16.12 44.94 -0.72 16.42 43.27 1.68 16.25 42.65 2.59 16.75 43.04 0.27 16.71 43.14 0.21 18.22 2 0 95.76-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY~A 88 44.17 1.85 15.31 44.59 1.00 14.99 45.11 4.05 15.81 44.82 5.22 15.82 44.52 3.14 14.78-999.99-999.99-999.99 1 0 94.40-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS.A 89 45.95 3.54 16.68 46.15 2.57 16.54 48.03 4.24 17.75 48.68 4.74 18.65 46.52 4.34 17.73 45.97 3.88 19.06 2 0 90.94-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.A 90 48.57 3.59 16.74 47.93 3.31 16.02 50.71 4.19 15.78 50.29 5.26 15.48 49.97 3.31 16.71-999.99-999.99-999.99 1 0 89.16-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~A 91 51.86 3.72 15.35 52.13 2.86 15.78 52.71 3.59 13.10 53.60 2.84 12.90 52.65 4.40 14.37 53.97 4.64 14.88 2 0 87.91-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~A 92 51.73 3.77 12.25 51.07 4.46 12.54 52.68 3.39 10.02 53.02 2.63 9.18 51.62 3.03 11.02 50.27 3.47 10.53 3 0 91.05-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 93 53.19 4.58 10.13 52.70 5.16 10.78 55.58 4.13 9.67 56.58 4.16 8.94 54.35 4.99 9.34 54.67 6.48 9.56 2 0 89.27-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 94 55.52 3.38 10.76 54.64 3.41 11.23 56.46 1.07 11.02 57.28 0.29 11.50 56.65 2.58 11.21 56.93 2.84 12.70 2 0 87.51-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~A 95 55.42 0.68 10.31 54.88 1.43 9.95 56.20 -1.50 9.40 56.60 -2.51 9.87 55.10 -0.71 10.07 53.84 -0.80 9.23 3 0 90.66-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~A 96 56.69 -1.00 8.30 56.22 -0.15 8.02 58.97 -1.84 8.46 59.56 -2.91 8.47 57.78 -1.60 7.55 58.17 -0.71 6.37 2 0 90.70-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 97 59.33 -0.81 9.22 58.74 -0.01 9.12 60.22 -1.86 11.25 61.09 -2.64 11.63 60.48 -0.86 10.12 60.76 0.53 10.68 3 0 87.05-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~A 98 58.99 -1.83 11.77 58.38 -1.14 11.38 58.61 -4.17 12.33 59.03 -5.07 13.04 58.61 -2.73 12.84 57.27 -2.33 13.44 2 0 87.62-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~A 99 58.15 -4.38 11.09 57.83 -3.55 10.63 59.57 -6.16 10.25 59.93 -7.30 10.58 58.14 -5.69 10.47 57.39 -5.67 9.13 3 0 90.70-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 100 60.39 -5.26 9.71 59.92 -4.41 9.47 62.53 -5.83 10.79 63.39 -6.71 10.82 61.81 -5.49 9.50 62.46 -4.26 8.87 2 0 88.78-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 101 62.15 -5.16 11.87 61.49 -4.43 11.71 62.34 -6.91 13.60 63.15 -7.59 14.24 62.71 -5.50 13.17 62.32 -4.48 14.25 2 0 86.10-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~A 102 61.13 -7.37 13.27 60.56 -6.78 12.71 61.39 -9.81 12.92 61.84 -10.79 13.48 60.75 -8.69 13.75 59.22 -8.88 13.94 2 0 88.74-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~A 103 61.47 -9.64 11.60 61.02 -8.81 11.25 63.61 -10.75 11.21 64.19 -11.84 11.18 62.16 -10.61 10.77 62.17 -10.17 9.31 2 0 -90.53-999 ?-999 ?-999 ? O3 CO3 A 1s mHIS~A 104 64.20 -9.63 11.60 63.58 -8.84 11.69 65.97 -10.08 13.27 66.86 -10.93 13.45 65.63 -9.57 11.87 66.15 -8.14 11.68 3 0 -87.22-999 ?-999 ?-999 ? O3 CO3 A 1s mTYR~A 105 65.25 -9.55 14.26 64.54 -8.92 13.96 64.73 -11.10 16.16 65.16 -11.77 17.10 65.51 -9.88 15.66 65.21 -8.66 16.54 3 0 85.36-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~A 106 63.58 -11.37 15.55 63.38 -10.79 14.75 62.10 -13.27 14.87 60.88 -13.40 14.78 62.70 -12.43 16.01 61.60 -11.84 16.91 3 0 88.40-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.A 107 62.95 -13.84 14.02 63.91 -13.71 14.25 61.73 -15.87 13.22 61.08 -16.47 12.36 62.50 -14.60 12.84 63.80 -15.02 12.15 3 0 91.47-999 ?-999 ?-999 ? O3 CO3 A 1 mALA.A 108 61.83 -16.28 14.48 62.40 -15.70 15.06 59.80 -17.20 15.62 59.08 -18.14 15.95 61.14 -17.48 14.96 62.02 -18.28 15.90 2 0 92.93-999 ?-999 ?-999 ? O3 CO3 A 1 mASP.A 109 59.46 -15.93 15.81 60.13 -15.27 15.48 56.98 -15.70 15.54 57.05 -15.40 14.34 58.20 -15.57 16.46 58.25 -14.14 17.01 2 0 92.89-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~A 110 55.85 -16.13 16.12 55.94 -16.34 17.09 53.57 -15.22 15.80 52.67 -14.86 15.04 54.60 -16.26 15.35 54.00 -17.68 15.47 3 0 96.18-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 111 53.71 -14.76 17.04 54.53 -15.07 17.51 52.61 -12.54 16.89 51.52 -12.10 16.52 52.72 -13.86 17.64 53.04 -13.61 19.11 3 0 95.01-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~A 112 53.75 -11.91 16.65 54.57 -12.36 16.99 53.24 -10.82 14.50 52.40 -10.04 14.05 53.74 -10.65 15.94 55.10 -9.93 16.05 3 0 93.36-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~A 113 53.74 -11.85 13.79 54.46 -12.38 14.23 51.69 -12.38 12.43 51.01 -11.97 11.49 53.20 -12.12 12.44 53.97 -13.36 12.01 3 0 96.26-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 114 51.19 -13.05 13.46 51.87 -13.40 14.10 49.05 -11.87 13.70 48.06 -11.62 13.01 49.76 -13.24 13.61 49.47 -14.08 14.86 3 0 98.63-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 115 49.58 -10.99 14.54 50.38 -11.32 15.03 49.08 -8.82 13.42 48.10 -8.19 13.02 49.01 -9.65 14.72 49.70 -8.94 15.87 2 0 96.77-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 116 50.24 -8.84 12.77 50.98 -9.32 13.25 49.40 -8.77 10.42 48.88 -8.01 9.59 50.38 -8.22 11.46 51.82 -8.38 10.97 3 0 96.70-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~A 117 49.13 -10.07 10.47 49.65 -10.59 11.15 46.80 -10.00 9.74 46.13 -9.68 8.76 48.16 -10.67 9.56 48.01 -12.18 9.77 2 0 100.45-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 118 46.38 -9.81 10.99 46.97 -10.20 11.70 45.22 -7.63 10.72 44.24 -7.12 10.18 45.14 -9.06 11.27 44.80 -9.03 12.77 2 0 100.95-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 119 46.38 -6.98 10.85 47.07 -7.45 11.39 46.37 -5.75 8.69 45.62 -4.97 8.13 46.57 -5.67 10.21 47.93 -5.00 10.58 3 0 98.87-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 120 47.02 -6.71 8.04 47.63 -7.27 8.60 45.39 -7.30 6.23 44.83 -6.83 5.25 46.83 -6.89 6.59 47.83 -7.90 6.04 3 0 101.16-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~A 121 44.81 -8.19 7.03 45.41 -8.53 7.75 42.41 -7.45 6.90 41.65 -7.22 5.96 43.42 -8.61 6.86 43.07 -9.60 7.96 2 0 104.23-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~A 122 42.41 -6.72 8.01 43.19 -6.87 8.61 41.57 -4.33 7.90 40.64 -3.53 7.91 41.33 -5.78 8.28 40.89 -5.89 9.74 3 0 103.76-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~A 123 42.81 -3.98 7.56 43.50 -4.69 7.65 42.60 -2.52 5.66 42.48 -3.53 4.97 43.07 -2.62 7.10 44.55 -2.24 7.22 2 0 101.75-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~A 124 42.34 -1.29 5.22 42.50 -0.58 5.90 43.05 -0.94 2.93 44.17 -0.62 3.35 41.87 -1.03 3.88 41.12 0.31 3.85 2 0 103.76-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY~A 125 42.81 -1.19 1.65 41.87 -1.48 1.45 44.56 0.29 0.66 45.79 0.35 0.58 43.84 -1.05 0.64-999.99-999.99-999.99 1 0 104.18-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~A 126 43.80 1.37 0.76 42.82 1.19 0.84 45.32 2.94 1.94 46.42 3.45 1.80 44.40 2.71 0.75 43.32 3.80 0.74 2 0 102.32-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~A 127 44.83 2.56 3.12 43.90 2.19 3.07 46.91 1.95 4.22 47.96 2.54 4.47 45.58 2.68 4.35 44.76 2.11 5.51 3 0 99.37-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 128 46.86 0.69 3.79 45.93 0.35 3.61 49.03 0.50 2.61 50.22 0.64 2.88 48.07 -0.11 3.62 47.74 -1.56 3.23 3 0 99.07-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 129 48.51 0.88 1.44 47.53 0.68 1.34 49.90 2.91 0.88 50.95 3.33 0.38 49.33 1.55 0.43 48.57 1.67 -0.90 2 0 99.45-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~A 130 49.29 3.58 1.83 48.44 3.16 2.13 51.12 4.58 3.15 52.05 5.33 3.05 49.83 4.81 2.38 48.83 5.47 3.35 2 0 96.71-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~A 131 51.13 3.54 3.95 50.35 2.92 3.83 53.16 2.22 4.54 54.20 2.16 5.10 52.17 3.30 4.90 51.55 2.97 6.24 3 0 94.09-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 132 52.82 1.36 3.60 51.90 1.51 3.23 53.99 0.41 1.67 53.11 0.39 0.87 53.72 0.32 3.16 53.18 -1.10 3.48 3 0 95.26-999 ?-999 ?-999 ? O3 CO3 A 1 mALA.A 133 55.26 0.48 1.33 55.89 0.48 2.10 55.16 -0.55 -0.94 54.58 -0.27 -1.97 55.70 0.55 -0.04 57.19 0.57 -0.08 2 0 95.86-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 134 55.37 -1.79 -0.55 55.99 -1.87 0.23 54.10 -3.73 -0.10 54.75 -4.22 0.77 54.75 -2.94 -1.19 55.78 -3.79 -1.91 2 0 98.65-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~A 135 52.80 -3.82 -0.16 52.40 -3.34 -0.95 51.97 -5.97 0.49 52.00 -6.73 1.39 52.03 -4.53 0.82 50.67 -3.91 0.66 3 0 99.87-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 136 51.88 -6.33 -0.77 51.87 -5.59 -1.43 53.11 -8.38 -0.90 53.19 -9.53 -0.69 51.80 -7.72 -1.11 51.33 -7.92 -2.53 2 0 102.62-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 137 54.18 -7.64 -0.89 54.04 -6.67 -1.11 55.61 -8.49 0.89 56.22 -9.44 1.27 55.45 -8.24 -0.58 56.59 -7.40 -1.10 2 0 100.22-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~A 138 55.05 -7.63 1.71 54.63 -6.85 1.25 54.24 -8.99 3.55 54.59 -9.68 4.43 55.05 -7.80 3.14 54.50 -6.56 3.82 2 0 98.00-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~A 139 53.14 -9.20 2.87 52.97 -8.48 2.20 52.97 -11.60 2.84 52.81 -12.53 3.59 52.25 -10.30 3.03 51.21 -10.14 1.96 2 0 101.09-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~A 140 53.79 -11.64 1.82 53.84 -10.78 1.31 55.63 -13.09 2.43 55.96 -14.21 2.60 54.56 -12.78 1.45 55.17 -12.57 0.09 2 0 101.78-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 141 56.17 -12.07 3.06 55.82 -11.18 2.78 56.61 -12.73 5.40 57.16 -13.61 6.04 57.19 -12.26 4.08 57.98 -10.97 4.28 2 0 98.33-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 142 55.49 -12.13 5.80 55.18 -11.38 5.23 54.38 -14.05 6.84 54.56 -14.87 7.75 54.80 -12.59 7.01 53.58 -11.72 7.33 3 0 98.34-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 143 53.84 -14.36 5.66 53.71 -13.58 5.05 54.73 -16.64 5.46 54.71 -17.61 6.21 53.49 -15.73 5.32 52.90 -15.80 3.90 3 0 101.79-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~A 144 55.81 -16.27 4.79 55.69 -15.47 4.21 57.54 -17.26 6.35 57.94 -18.38 6.70 57.06 -17.02 4.90 58.16 -16.33 4.10 2 0 100.51-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~A 145 57.50 -16.23 7.19 57.16 -15.37 6.82 57.03 -17.39 9.36 57.52 -18.22 10.13 57.94 -16.44 8.57 58.14 -15.13 9.32 2 0 97.62-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 146 55.72 -17.26 9.17 55.46 -16.51 8.56 54.99 -19.58 9.36 54.95 -20.51 10.16 54.76 -18.15 9.82 53.31 -17.71 9.56 3 0 99.92-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 147 55.27 -19.74 8.07 55.28 -18.90 7.53 56.81 -21.67 8.09 56.85 -22.88 8.36 55.53 -21.06 7.51 55.57 -21.04 5.97 3 0 102.34-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~A 148 57.84 -20.84 8.29 57.69 -19.90 7.98 58.82 -21.80 10.32 59.38 -22.80 10.74 59.09 -21.30 8.92 60.17 -20.20 8.97 2 0 99.60-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 149 57.96 -21.10 11.06 57.57 -20.31 10.61 56.87 -22.83 12.45 57.14 -23.73 13.24 57.66 -21.52 12.43 56.85 -20.45 13.18 3 0 98.79-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~A 150 55.88 -22.92 11.57 55.81 -22.13 10.96 55.77 -25.35 11.16 55.47 -26.41 11.69 55.00 -24.07 11.49 53.88 -23.81 10.47 2 0 102.46-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~A 151 56.77 -25.23 10.30 56.96 -24.30 9.99 58.85 -26.52 10.58 59.71 -27.31 10.19 57.52 -26.40 9.86 57.68 -26.39 8.34 3 0 103.22-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.A 152 59.05 -25.76 11.62 58.32 -25.09 11.79 61.52 -25.54 11.77 62.54 -25.99 12.17 60.22 -25.89 12.43-999.99-999.99-999.99 1 0 100.03-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.A 153 61.46 -24.73 10.74 60.52 -24.50 10.49 63.36 -23.24 10.92 64.48 -22.88 10.69 62.62 -24.22 10.06 62.18 -23.56 8.78 2 0 98.79-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL.A 154 62.69 -22.80 11.95 61.79 -23.21 12.07 62.65 -22.18 14.17 61.63 -22.80 14.24 63.21 -21.82 12.82 62.76 -20.48 12.34 3 0 95.49-999 ?-999 ?-999 ? O3 CO3 A 1 mSER.A 155 63.32 -21.86 15.25 64.16 -21.34 15.11 63.02 -21.33 17.67 63.79 -20.40 17.58 62.79 -22.27 16.52 63.22 -23.69 16.87 2 0 94.19-999 ?-999 ?-999 ? O3 CO3 A 1 mASP.A 156 62.34 -21.59 18.76 61.83 -22.45 18.74 61.46 -19.52 19.77 61.88 -18.43 20.08 62.34 -20.72 19.90 63.73 -20.26 20.17 2 0 91.88-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.A 157 60.24 -19.72 19.31 60.03 -20.68 19.13 58.96 -17.88 20.33 58.69 -18.45 21.35 59.33 -18.62 19.08 58.10 -19.31 18.52 3 0 92.78-999 ?-999 ?-999 ? O3 CO3 A 1 mASN.A 158 58.95 -16.57 20.20 59.12 -16.27 19.26 57.35 -15.80 21.87 57.17 -15.60 23.04 58.71 -15.65 21.28 58.95 -14.23 20.83 2 0 90.36-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.A 159 56.39 -16.13 21.04 56.69 -16.30 20.10 54.82 -17.42 22.35 53.75 -17.65 22.88 55.01 -16.22 21.46-999.99-999.99-999.99 1 0 93.10-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.A 160 55.85 -18.23 22.44 56.69 -17.90 22.01 55.74 -20.66 22.22 55.81 -20.56 21.02 55.75 -19.48 23.13-999.99-999.99-999.99 1 0 93.89-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.A 161 55.65 -21.82 22.84 55.42 -21.75 23.81 54.74 -23.41 21.26 53.59 -23.27 21.61 55.86 -23.08 22.18 56.03 -24.22 23.19 2 0 96.50-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL.A 162 55.12 -23.88 20.08 56.11 -23.88 19.93 53.73 -25.72 19.49 53.98 -26.71 18.86 54.20 -24.35 19.10 54.77 -24.27 17.73 3 0 99.66-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~A 163 53.01 -25.73 20.58 53.06 -24.91 21.15 51.35 -26.90 19.70 51.67 -26.36 18.69 52.22 -26.85 20.90 51.44 -26.57 22.14 2 0 101.80-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~A 164 50.24 -27.57 19.81 49.93 -27.74 20.75 48.42 -27.09 18.28 48.04 -26.99 17.17 49.54 -28.02 18.65 49.06 -29.44 18.92 2 0 105.21-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 165 47.92 -26.41 19.27 48.30 -26.65 20.17 47.53 -24.22 18.40 46.90 -23.57 17.64 46.94 -25.39 19.09 46.49 -24.92 20.45 2 0 105.11-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 166 48.78 -23.93 18.71 49.20 -24.56 19.37 49.74 -23.08 16.72 49.72 -22.18 15.95 49.47 -22.82 18.16 50.78 -22.59 18.84 3 0 102.22-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 167 49.98 -24.32 16.36 49.93 -25.01 17.08 49.06 -24.53 14.17 49.15 -24.42 12.99 50.28 -24.62 14.99 50.80 -26.00 14.85 2 0 104.16-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 168 47.92 -24.61 14.81 48.00 -24.73 15.80 46.25 -23.10 13.87 45.74 -22.80 12.85 46.66 -24.53 14.12 45.58 -25.23 14.93 2 0 106.89-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~A 169 46.46 -22.24 14.83 46.83 -22.65 15.67 47.08 -20.18 13.64 46.67 -19.25 13.01 46.20 -20.83 14.70 46.32 -20.15 16.07 3 0 104.77-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~A 170 48.26 -20.73 13.47 48.46 -21.45 14.13 48.78 -20.86 11.11 49.00 -20.23 10.14 49.20 -20.36 12.46 50.57 -20.94 12.80 3 0 103.50-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~A 171 48.16 -22.01 11.06 48.09 -22.49 11.93 46.49 -21.67 9.34 46.32 -21.48 8.18 47.65 -22.50 9.82 47.19 -23.92 10.01 2 0 107.03-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~A 172 45.70 -21.18 10.26 45.93 -21.46 11.19 45.10 -19.00 9.47 44.58 -18.49 8.55 44.61 -20.32 9.96 43.75 -20.17 11.20 2 0 107.77-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~A 173 46.13 -18.46 10.08 46.47 -18.98 10.86 47.36 -17.41 8.24 47.29 -16.53 7.37 46.71 -17.21 9.60 47.72 -16.67 10.61 2 0 104.82-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~A 174 47.99 -18.57 8.06 47.99 -19.17 8.85 47.59 -18.90 5.65 47.83 -18.29 4.60 48.62 -18.91 6.79 49.34 -20.27 6.87 3 0 105.89-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 175 46.46 -19.55 5.89 46.45 -20.06 6.75 44.92 -18.11 4.63 44.75 -17.75 3.47 45.32 -19.53 4.95 44.09 -20.25 5.54 2 0 109.36-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~A 176 44.73 -17.32 5.69 44.87 -17.75 6.57 45.30 -15.24 4.57 44.89 -14.61 3.60 44.33 -15.93 5.52 44.28 -15.22 6.87 2 0 107.84-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~A 177 46.59 -15.40 4.84 46.80 -15.96 5.63 47.50 -15.30 2.58 47.38 -14.53 1.63 47.60 -14.76 4.00 48.99 -14.96 4.59 3 0 105.85-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~A 178 47.55 -16.59 2.43 47.70 -17.10 3.28 46.19 -16.71 0.36 46.25 -16.51 -0.82 47.41 -17.20 1.14 47.40 -18.72 1.28 2 0 108.80-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~A 179 45.09 -16.48 1.06 45.19 -16.62 2.04 43.81 -14.56 0.06 42.87 -14.07 -0.56 43.85 -16.05 0.41 42.64 -16.45 1.26 2 0 110.96-999 ?-999 ?-999 ? O3 CO3 A 1 mMET.A 180 44.87 -13.86 0.44 45.63 -14.42 0.77 45.69 -11.97 -0.85 46.73 -12.56 -1.17 44.91 -12.42 0.38 45.59 -11.91 1.65 2 0 108.50-999 ?-999 ?-999 ? O3 CO3 A 1 mASP.A 181 45.17 -10.96 -1.54 44.22 -10.75 -1.31 45.82 -8.72 -2.28 44.72 -8.16 -2.27 45.95 -10.22 -2.55 45.52 -10.57 -3.98 2 0 108.47-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU.A 182 46.97 -8.08 -2.05 47.78 -8.63 -2.22 47.62 -5.79 -2.65 47.98 -4.64 -2.38 47.02 -6.70 -1.59 47.83 -6.62 -0.30 3 0 105.62-999 ?-999 ?-999 ? O3 CO3 A 1 mASN.A 183 47.74 -6.31 -3.87 47.56 -7.29 -3.94 46.95 -4.55 -5.33 45.79 -4.92 -5.17 48.12 -5.47 -4.99 48.53 -6.31 -6.20 2 0 106.44-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.A 184 47.26 -3.32 -5.79 48.24 -3.17 -5.92 45.03 -2.88 -6.81 45.08 -3.05 -8.03 46.24 -2.31 -6.06 46.98 -1.30 -6.94 3 0 107.09-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN.B 65 92.57 21.04 43.77 93.46 21.30 44.16 90.21 21.67 43.55 89.48 22.13 42.70 91.29 20.66 43.20 90.88 19.25 43.64 2 0 37.45-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.B 66 90.10 22.02 44.82 90.69 21.53 45.46 89.85 24.41 44.90 89.20 25.43 44.69 89.17 23.08 45.20 88.83 22.97 46.68 2 0 36.99-999 ?-999 ?-999 ? O3 CO3 A 1 mHIS.B 67 91.17 24.37 44.85 91.54 23.44 44.92 92.18 25.94 43.30 92.83 26.91 43.03 91.99 25.54 44.72 93.36 25.25 45.31 3 0 33.99-999 ?-999 ?-999 ? O3 CO3 A 1 mASN.B 68 91.60 25.19 42.38 91.06 24.43 42.76 90.42 25.90 40.37 90.33 26.36 39.26 91.75 25.46 40.96 92.31 24.23 40.27 2 0 36.20-999 ?-999 ?-999 ? O3 CO3 A 1 mASP.B 69 89.39 25.77 41.19 89.61 25.30 42.04 88.19 27.71 40.45 88.83 28.50 41.13 88.08 26.27 40.89 87.28 26.15 42.17 2 0 38.72-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.B 70 87.60 28.07 39.30 87.17 27.31 38.81 86.69 30.35 39.63 86.77 31.57 39.56 87.60 29.45 38.81 87.04 29.33 37.39 3 0 39.32-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.B 71 85.81 29.72 40.41 85.89 28.73 40.42 85.18 30.57 42.66 84.36 31.02 43.47 84.83 30.47 41.18 83.44 29.85 40.99 2 0 39.89-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.B 72 86.40 30.16 43.00 86.90 29.71 42.27 87.42 31.80 44.47 88.30 32.23 43.72 86.94 30.36 44.34 88.12 29.42 44.57 2 0 36.59-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.B 73 86.85 32.55 45.44 86.17 32.07 45.99 88.55 34.01 46.34 88.72 33.35 47.36 87.21 33.96 45.65 86.13 34.47 46.62 3 0 34.85-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~B 74 89.51 34.79 45.79 89.24 35.31 44.98 90.71 35.27 47.86 89.92 36.18 48.17 90.84 34.81 46.41 91.62 35.83 45.57 3 0 31.23-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~B 75 91.46 34.60 48.73 92.11 33.97 48.31 91.41 36.26 50.64 90.65 36.67 51.52 91.34 34.79 50.18 92.38 33.95 50.91 3 0 29.06-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~B 76 92.32 37.07 50.05 92.88 36.65 49.34 91.11 39.22 50.21 90.65 40.02 51.02 92.40 38.47 50.48 93.53 39.03 49.61 3 0 27.43-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 77 90.52 38.94 49.05 91.02 38.29 48.48 88.11 39.06 49.57 87.23 39.83 49.95 89.25 39.55 48.67 88.96 39.27 47.19 3 0 30.97-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 78 88.12 37.77 49.91 88.87 37.24 49.52 87.28 37.79 52.21 86.31 38.12 52.89 87.10 37.22 50.79 87.17 35.69 50.81 3 0 32.28-999 ?-999 ?-999 ? O2 CO3 A 1 mHIS~B 79 88.52 37.92 52.63 89.22 37.60 51.99 88.33 39.92 53.99 87.80 40.37 55.01 88.81 38.49 53.94 90.31 38.44 54.24 3 0 29.55-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~B 80 88.53 40.64 52.89 88.94 40.13 52.14 86.67 42.20 52.98 86.20 43.08 53.71 88.17 42.05 52.81 88.62 42.63 51.47 2 0 30.41-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~B 81 85.93 41.34 52.29 86.45 40.68 51.75 84.00 41.13 53.77 83.10 41.81 54.26 84.47 41.37 52.35 83.86 40.33 51.40 2 0 34.06-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~B 82 84.63 40.17 54.43 85.38 39.73 53.93 84.47 40.95 56.74 83.67 41.17 57.65 84.24 39.79 55.78 84.97 38.50 56.25 3 0 33.47-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~B 83 85.53 41.69 56.51 86.04 41.41 55.69 84.92 43.90 57.27 84.86 44.75 58.12 85.92 42.78 57.35 87.30 43.31 57.00 3 0 31.59-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 84 84.13 43.89 56.23 84.23 43.09 55.64 81.98 44.78 56.83 81.42 45.74 57.23 83.19 44.93 55.98 82.80 44.92 54.52 3 0 34.68-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 85 81.62 43.56 57.12 82.28 42.89 56.77 80.17 43.82 59.20 79.06 44.13 59.50 80.44 43.18 57.85 80.47 41.69 58.05 3 0 36.96-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~B 86 81.17 43.96 60.04 82.03 43.58 59.71 80.66 46.06 61.22 80.07 46.61 62.11 80.99 44.60 61.33 82.19 44.40 62.22 2 0 36.28-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~B 87 81.06 46.68 60.14 81.64 46.14 59.53 79.31 47.99 59.28 78.71 48.97 58.95 80.68 48.04 59.87 81.63 48.69 58.91 2 0 37.16-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY~B 88 78.81 46.79 59.14 79.40 46.04 59.42 77.54 47.23 57.27 76.66 47.96 56.90 77.51 46.61 58.60-999.99-999.99-999.99 1 0 40.14-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS.B 89 78.60 47.01 56.54 79.32 46.43 56.91 79.31 47.01 54.13 80.11 47.65 53.53 78.62 47.65 55.27 79.21 49.03 55.43 2 0 39.65-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.B 90 78.96 45.80 53.75 78.46 45.26 54.42 78.23 44.75 51.60 77.62 45.39 50.78 79.34 45.36 52.43-999.99-999.99-999.99 1 0 39.23-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~B 91 78.04 43.45 51.81 78.74 43.06 52.40 76.61 41.76 52.39 76.89 40.60 52.38 76.99 42.65 51.26 77.49 41.84 50.16 2 0 41.59-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~B 92 75.95 42.32 53.37 75.62 43.24 53.15 74.90 40.46 54.46 74.86 39.62 55.30 75.73 41.68 54.65 74.95 42.72 55.40 3 0 42.04-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~B 93 74.19 40.44 53.37 74.38 41.21 52.76 73.97 38.20 52.60 73.41 37.16 52.40 73.24 39.41 53.05 72.40 39.90 51.90 2 0 44.81-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~B 94 75.27 38.35 52.44 75.63 39.25 52.69 76.84 36.53 53.02 77.67 35.67 52.72 76.05 37.24 51.93 77.00 37.71 50.83 2 0 42.45-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~B 95 76.58 36.89 54.28 75.91 37.63 54.37 77.35 34.74 55.18 78.44 34.18 55.24 77.24 36.24 55.41 76.49 36.47 56.74 3 0 40.68-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~B 96 76.21 34.11 54.90 75.41 34.71 54.84 77.06 32.17 53.58 77.80 31.20 53.75 76.15 32.66 54.71 74.72 32.21 54.47 2 0 42.42-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 97 77.00 32.85 52.43 76.32 33.58 52.42 79.36 32.65 51.67 80.17 31.74 51.41 77.87 32.51 51.31 77.56 33.37 50.08 3 0 41.55-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~B 98 79.71 33.79 52.27 78.95 34.41 52.45 81.64 33.00 53.53 82.74 32.49 53.31 81.10 34.08 52.62 81.22 35.45 53.29 2 0 37.85-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~B 99 80.86 32.63 54.52 80.01 33.16 54.59 81.30 30.22 54.73 82.18 29.47 55.02 81.19 31.56 55.41 80.22 31.51 56.57 3 0 37.69-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 100 80.42 29.93 53.81 79.71 30.62 53.66 81.73 28.62 52.27 82.36 27.60 52.19 80.50 28.68 53.08 79.33 28.52 52.15 2 0 39.57-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~B 101 82.07 29.72 51.64 81.45 30.49 51.79 84.50 29.55 51.61 85.42 28.98 51.10 83.25 29.80 50.81 83.33 31.16 50.16 2 0 37.38-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~B 102 84.55 30.07 52.82 83.76 30.63 53.05 85.77 28.44 54.28 86.85 27.98 54.47 85.65 29.84 53.73 85.90 31.00 54.76 2 0 34.32-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~B 103 84.67 27.77 54.54 83.82 28.29 54.43 85.23 25.58 53.74 86.16 24.78 53.83 84.76 26.37 54.95 83.42 25.84 55.45 2 0 35.90-999 ?-999 ?-999 ? O1 CO3 A 1 mHIS~B 104 84.60 25.83 52.60 83.92 26.57 52.64 86.32 25.35 50.89 87.10 24.42 50.67 84.91 25.08 51.40 83.88 25.37 50.31 3 0 37.24-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~B 105 86.65 26.62 50.71 85.99 27.29 51.06 89.07 27.19 50.98 90.22 27.09 50.56 87.90 26.97 50.04 87.72 28.19 49.14 3 0 34.46-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~B 106 88.79 27.48 52.25 87.82 27.45 52.47 89.57 27.25 54.59 89.43 28.00 55.55 89.84 27.82 53.20 90.02 29.34 53.27 3 0 31.35-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.B 107 89.51 25.92 54.68 89.71 25.46 53.82 90.22 25.42 57.01 89.92 25.28 58.19 89.17 25.22 55.92 89.15 23.74 55.50 3 0 32.20-999 ?-999 ?-999 ? O1 CO3 A 1 mALA.B 108 91.45 25.73 56.60 91.54 25.87 55.62 92.72 27.27 58.11 93.50 27.49 59.04 92.55 25.86 57.56 93.88 25.37 56.94 2 0 28.62-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.B 109 92.02 28.24 57.59 91.38 27.97 56.86 91.65 29.84 59.44 90.63 29.32 59.79 92.18 29.58 58.06 91.55 30.56 57.09 2 0 27.34-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~B 110 92.33 30.66 60.22 93.22 30.93 59.85 91.37 32.54 61.51 90.67 32.93 62.37 91.81 31.11 61.49 92.85 30.89 62.58 3 0 26.72-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~B 111 91.86 33.34 60.59 92.46 32.86 59.95 90.18 35.17 60.13 89.64 36.06 60.71 91.57 34.76 60.50 92.54 35.39 59.52 3 0 26.19-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~B 112 89.60 34.56 59.13 90.19 33.91 58.63 87.29 34.30 59.88 86.39 34.98 60.26 88.23 34.82 58.81 87.83 34.36 57.42 3 0 29.68-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~B 113 87.52 33.08 60.34 88.29 32.62 59.90 86.72 33.35 62.65 85.69 33.54 63.29 86.71 32.48 61.40 87.41 31.15 61.67 3 0 31.31-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~B 114 87.89 33.88 62.99 88.65 33.63 62.38 87.27 36.05 63.92 86.55 36.52 64.80 88.04 34.76 64.14 89.51 35.06 64.41 3 0 29.53-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 115 87.43 36.63 62.73 88.06 36.15 62.12 85.21 37.62 62.42 84.45 38.51 62.81 86.72 37.85 62.37 87.13 38.32 60.97 2 0 30.51-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 116 84.79 36.42 62.04 85.52 35.80 61.73 82.89 36.00 63.52 81.77 36.41 63.81 83.38 36.05 62.08 83.16 34.70 61.39 3 0 34.02-999 ?-999 ?-999 ? O1 CO3 A 1 mTHR~B 117 83.73 35.49 64.41 84.60 35.17 64.02 82.95 36.78 66.33 81.96 36.88 67.06 83.40 35.41 65.82 84.59 34.93 66.66 2 0 34.12-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~B 118 83.68 37.81 65.94 84.46 37.57 65.38 81.96 39.57 65.78 81.13 40.16 66.49 83.33 39.19 66.33 84.37 40.20 65.82 2 0 34.02-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~B 119 81.72 39.24 64.52 82.48 38.81 64.04 79.28 38.88 64.75 78.34 39.58 65.11 80.41 39.49 63.92 80.34 39.00 62.48 3 0 36.73-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 120 79.37 37.59 65.08 80.19 37.14 64.72 78.32 37.48 67.30 77.29 37.51 67.96 78.35 36.91 65.89 78.63 35.41 65.98 3 0 39.02-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~B 121 79.48 37.91 67.76 80.23 37.85 67.11 79.02 39.81 69.28 78.45 40.13 70.32 79.62 38.40 69.12 81.11 38.41 69.49 2 0 38.04-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~B 122 79.11 40.64 68.25 79.47 40.24 67.40 77.49 42.43 67.57 76.91 43.49 67.79 78.70 42.03 68.41 79.89 42.99 68.21 3 0 38.89-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~B 123 77.10 41.57 66.64 77.67 40.76 66.56 74.62 41.81 66.63 74.59 41.34 67.77 75.91 41.83 65.82 75.81 40.82 64.68 2 0 41.33-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~B 124 73.57 42.33 66.02 73.75 42.68 65.10 71.54 41.08 66.40 71.78 40.41 65.39 72.26 42.38 66.66 71.44 43.52 66.07 2 0 45.05-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY~B 125 70.64 40.72 67.32 70.58 41.33 68.11 69.04 39.60 65.85 68.84 38.58 65.18 69.82 39.53 67.15-999.99-999.99-999.99 1 0 47.53-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~B 126 68.62 40.82 65.50 68.85 41.53 66.16 68.70 40.65 63.05 68.32 39.74 62.30 67.89 41.07 64.26 67.55 42.56 64.15 2 0 49.23-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~B 127 69.83 41.32 62.86 69.97 42.04 63.54 70.95 39.55 61.55 70.75 39.05 60.43 70.77 41.05 61.79 72.11 41.70 62.14 3 0 46.31-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~B 128 71.32 38.83 62.60 71.34 39.34 63.46 70.46 36.59 62.04 70.52 35.87 61.05 71.66 37.43 62.47 72.26 36.90 63.78 3 0 45.55-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~B 129 69.37 36.69 62.80 69.46 37.30 63.58 67.73 36.25 61.03 67.28 35.36 60.31 68.15 35.96 62.47 67.03 36.32 63.45 2 0 49.17-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~B 130 67.90 37.50 60.62 68.27 38.11 61.31 68.36 37.25 58.15 67.79 36.60 57.28 67.55 37.92 59.27 67.69 39.44 59.11 2 0 49.70-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~B 131 69.68 37.45 58.17 70.02 37.92 58.98 71.26 35.69 57.20 71.95 35.32 56.28 70.53 37.00 57.08 71.49 38.09 56.68 3 0 46.99-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~B 132 71.13 34.99 58.32 70.69 35.47 59.07 70.56 32.69 58.89 69.92 32.97 59.88 71.63 33.63 58.37 72.97 33.48 59.12 3 0 46.19-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.B 133 70.34 31.58 58.21 70.99 31.39 57.47 69.31 30.18 59.94 68.36 30.30 60.69 69.22 30.75 58.56 69.12 29.64 57.60 2 0 48.98-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~B 134 70.45 29.61 60.29 71.14 29.56 59.57 71.87 29.73 62.17 72.95 29.38 61.79 70.63 29.10 61.63 70.81 27.60 61.61 2 0 47.70-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~B 135 71.67 30.67 63.06 70.71 30.86 63.24 73.56 30.51 64.64 74.74 30.64 64.61 72.75 31.36 63.73 71.99 32.41 64.50 3 0 45.16-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~B 136 72.94 29.65 65.41 71.95 29.63 65.28 74.48 27.72 65.69 75.53 27.32 66.20 73.66 28.81 66.36 72.73 28.17 67.40 2 0 44.86-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 137 74.02 27.26 64.54 73.13 27.63 64.26 76.04 26.91 63.20 77.11 26.31 63.23 74.77 26.27 63.77 73.90 25.66 62.66 2 0 44.36-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~B 138 75.90 28.12 62.67 74.97 28.48 62.66 78.11 29.02 63.28 79.28 28.67 63.10 77.06 28.85 62.17 76.64 30.19 61.59 2 0 41.48-999 ?-999 ?-999 ? O1 CO3 A 1 mARG~B 139 77.68 29.55 64.42 76.75 29.90 64.39 79.25 28.25 65.82 80.47 28.22 66.03 78.53 29.59 65.61 77.71 29.94 66.84 2 0 39.91-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~B 140 78.51 27.15 65.73 77.55 27.31 65.51 80.15 25.49 64.89 81.19 24.92 65.21 79.11 25.84 65.96 78.02 24.75 66.07 2 0 40.44-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 141 79.87 25.82 63.64 78.98 26.26 63.51 82.09 26.39 62.67 83.18 25.89 62.44 80.81 25.55 62.56 80.16 25.75 61.19 2 0 38.87-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~B 142 81.95 27.67 63.02 81.00 27.95 63.16 83.97 28.05 64.32 85.21 28.03 64.23 83.09 28.56 63.17 82.64 30.04 63.39 3 0 35.73-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~B 143 83.30 27.60 65.38 82.31 27.75 65.33 84.77 25.76 66.07 85.93 25.60 66.47 83.95 26.96 66.52 82.90 26.51 67.53 3 0 35.56-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~B 144 84.17 24.92 65.23 83.26 25.22 64.96 86.06 23.94 63.90 87.08 23.28 64.08 84.81 23.69 64.76 83.81 22.84 63.98 2 0 35.92-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~B 145 85.98 24.90 62.97 85.08 25.31 62.86 88.32 25.81 63.09 89.48 25.42 62.90 87.17 25.28 62.21 86.82 26.28 61.10 2 0 33.11-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~B 146 88.01 26.68 64.04 87.05 26.94 64.08 89.69 26.06 65.75 90.91 26.05 65.93 89.04 27.18 64.94 88.51 28.30 65.86 3 0 30.64-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~B 147 88.89 25.12 66.24 87.91 25.26 66.09 90.32 23.11 66.00 91.41 22.64 66.37 89.47 23.97 66.95 88.39 23.14 67.64 3 0 31.81-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~B 148 89.85 22.91 64.77 88.92 23.25 64.62 92.03 22.89 63.64 93.05 22.19 63.61 90.66 22.25 63.76 89.97 22.25 62.40 2 0 31.47-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~B 149 92.05 24.22 63.56 91.15 24.65 63.61 94.17 24.84 64.67 95.35 24.55 64.57 93.29 24.96 63.42 93.05 26.46 63.08 3 0 27.80-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~B 150 93.57 25.06 65.84 92.59 25.24 65.77 94.96 23.69 67.41 96.11 23.65 67.85 94.30 25.04 67.11 93.41 25.43 68.27 2 0 27.14-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~B 151 94.24 22.60 67.19 93.31 22.78 66.86 95.34 20.65 66.13 95.44 19.43 66.01 94.79 21.27 67.42 93.77 20.36 68.10 3 0 28.93-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.B 152 95.68 21.50 65.17 95.39 22.44 65.33 95.84 19.99 63.13 96.58 19.21 62.53 96.43 21.08 64.00-999.99-999.99-999.99 1 0 27.52-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.B 153 94.52 19.94 63.03 94.05 20.64 63.58 93.70 19.49 60.83 93.25 18.80 59.97 93.81 18.98 62.22 92.42 18.73 62.75 2 0 30.90-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.B 154 94.11 20.71 60.61 94.33 21.21 61.45 95.55 22.03 59.17 96.11 22.46 60.14 94.23 21.28 59.28 93.05 22.20 58.90 3 0 29.39-999 ?-999 ?-999 ? O1 CO3 A 1 mSER.B 155 96.04 22.18 57.97 95.42 21.92 57.23 97.44 24.00 56.97 96.58 24.28 56.18 97.38 22.70 57.75 98.19 21.65 57.00 2 0 26.37-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.B 156 98.50 24.75 57.15 99.10 24.43 57.88 97.75 27.08 56.33 97.24 27.43 55.30 98.75 25.95 56.35 98.99 25.53 54.91 2 0 23.77-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.B 157 97.47 27.64 57.50 98.06 27.31 58.24 96.69 29.86 56.85 97.83 30.34 56.86 96.40 28.63 57.69 96.50 28.97 59.18 3 0 24.02-999 ?-999 ?-999 ? O1 CO3 A 1 mASN.B 158 95.69 30.38 56.13 94.82 29.91 56.23 96.42 32.76 56.09 97.28 33.50 55.61 95.92 31.56 55.30 94.68 31.93 54.49 2 0 24.04-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.B 159 95.90 32.93 57.30 95.22 32.24 57.55 97.64 33.87 58.83 97.98 34.58 59.78 96.28 34.03 58.17-999.99-999.99-999.99 1 0 22.20-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.B 160 98.44 32.93 58.33 98.02 32.36 57.62 99.94 31.77 59.91 98.96 31.41 60.57 99.81 32.78 58.80-999.99-999.99-999.99 1 0 19.12-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.B 161 101.16 31.39 60.20 101.88 31.91 59.73 100.88 30.55 62.48 100.78 31.66 62.91 101.43 30.29 61.11 102.92 30.02 61.20 2 0 18.25-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.B 162 100.46 29.50 63.15 100.55 28.62 62.68 101.08 29.50 65.41 101.58 28.43 65.64 99.93 29.64 64.46 98.93 28.56 64.76 3 0 19.74-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~B 163 101.50 30.61 65.96 101.06 31.44 65.62 101.79 30.57 68.26 100.63 30.29 68.31 102.50 30.62 66.95 103.38 31.83 66.81 2 0 17.35-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~B 164 102.49 30.80 69.33 103.46 30.99 69.18 100.83 31.82 70.71 99.81 31.55 71.22 101.89 30.78 70.60 102.96 31.05 71.66 2 0 18.85-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~B 165 101.08 33.02 70.23 101.99 33.11 69.82 98.88 33.85 69.49 97.85 34.21 69.89 100.12 34.11 70.29 100.74 35.41 69.83 2 0 19.09-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~B 166 99.00 33.26 68.32 99.95 33.08 68.08 97.04 31.84 68.14 95.81 31.94 68.17 97.88 32.92 67.48 98.32 32.50 66.07 3 0 20.71-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 167 97.70 30.83 68.69 98.69 30.84 68.58 96.17 30.41 70.56 95.04 30.00 70.84 96.96 29.80 69.41 97.89 28.71 69.94 2 0 23.08-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 168 96.76 31.41 71.21 97.69 31.63 70.89 94.86 32.88 71.82 93.81 32.84 72.46 96.09 32.11 72.31 97.03 33.07 73.05 2 0 23.96-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~B 169 95.00 33.56 70.69 95.89 33.49 70.24 92.75 33.46 69.64 91.58 33.79 69.76 93.89 34.36 70.18 94.35 35.46 69.17 3 0 24.75-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~B 170 93.12 32.31 69.07 94.10 32.23 68.90 91.43 30.75 70.02 90.22 30.59 70.05 92.14 31.29 68.75 92.79 30.14 67.96 3 0 26.81-999 ?-999 ?-999 ? O1 CO3 A 1 mSER~B 171 92.19 30.51 71.09 93.16 30.69 70.96 90.54 30.97 72.87 89.49 30.54 73.36 91.59 30.02 72.33 92.65 29.78 73.40 2 0 28.61-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~B 172 90.81 32.27 72.77 91.68 32.49 72.34 88.61 33.30 72.43 87.50 33.37 72.95 89.87 33.27 73.28 90.51 34.66 73.35 2 0 29.65-999 ?-999 ?-999 ? O1 CO3 A 1 mALA~B 173 88.78 33.21 71.12 89.73 33.17 70.82 86.81 31.94 70.53 85.57 32.00 70.58 87.63 33.19 70.23 88.07 33.20 68.79 2 0 30.93-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~B 174 87.52 30.83 70.73 88.50 30.93 70.61 86.03 29.77 72.33 84.83 29.52 72.28 86.88 29.57 71.09 87.91 28.42 71.29 3 0 32.71-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~B 175 86.61 30.28 73.42 87.60 30.42 73.36 84.58 31.44 74.25 83.46 31.15 74.68 85.79 30.58 74.60 86.58 31.28 75.70 2 0 34.42-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~B 176 84.78 32.51 73.51 85.72 32.63 73.19 82.58 32.73 72.50 81.46 33.04 72.72 83.72 33.43 73.20 84.21 34.61 72.34 2 0 35.35-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~B 177 82.89 31.78 71.63 83.87 31.59 71.57 81.22 30.02 71.67 80.11 29.65 71.44 81.89 31.08 70.86 82.54 30.41 69.67 3 0 36.98-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~B 178 81.96 29.51 72.61 82.84 29.97 72.74 80.64 28.95 74.48 79.76 28.29 74.91 81.53 28.41 73.39 82.75 27.68 73.88 2 0 38.57-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~B 179 80.84 30.20 74.86 81.65 30.62 74.43 78.82 31.60 75.12 78.04 32.21 75.75 79.99 30.92 75.79 80.78 31.92 76.59 2 0 40.07-999 ?-999 ?-999 ? O1 CO3 A 1 mMET.B 180 78.70 31.42 73.83 79.37 30.78 73.45 76.53 31.19 72.72 76.68 30.06 72.38 77.69 32.07 73.05 78.29 32.48 71.73 2 0 41.29-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.B 181 75.35 31.74 72.81 75.33 32.64 73.24 73.45 31.99 71.39 72.92 32.99 71.80 74.19 31.06 72.29 73.28 30.60 73.41 2 0 44.66-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU.B 182 73.40 31.62 70.13 73.83 30.74 69.94 71.40 31.89 68.74 70.89 32.18 67.68 72.78 32.43 69.13 73.69 32.48 67.93 3 0 45.31-999 ?-999 ?-999 ? O1 CO3 A 1 mASN.B 183 70.81 31.11 69.63 71.37 30.90 70.42 68.48 31.57 70.07 68.84 32.34 70.92 69.46 30.62 69.44 69.31 29.26 70.10 2 0 48.88-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.B 184 67.24 31.49 69.63 67.11 30.84 68.88 65.58 31.69 71.46 65.53 32.40 72.46 66.17 32.30 70.21 65.13 32.31 69.10 3 0 51.95-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.C 71 58.37 37.00 4.37 59.10 37.13 5.04 56.37 35.75 3.87 55.91 34.92 3.11 57.31 36.82 3.40 57.89 36.47 2.05 2 0 83.94-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.C 72 56.06 35.79 5.14 56.49 36.51 5.68 53.79 35.40 5.74 53.59 36.49 6.22 55.15 34.83 5.68 55.57 34.45 7.05 2 0 84.07-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.C 73 52.85 34.63 5.26 53.17 33.72 5.00 50.84 35.08 6.46 51.20 34.31 7.26 51.48 35.04 5.12 50.88 33.90 4.36 3 0 87.15-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~C 74 49.90 35.96 6.68 49.75 36.63 5.95 48.27 34.75 7.93 47.63 34.45 6.99 49.15 35.94 7.90 48.32 37.18 7.77 3 0 87.11-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~C 75 48.27 34.08 9.03 48.84 34.49 9.74 46.05 33.01 8.81 45.53 32.21 8.04 47.51 32.85 9.20 47.62 32.36 10.64 3 0 87.83-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~C 76 45.38 34.06 9.32 45.91 34.66 9.92 43.71 34.41 7.49 42.71 33.91 6.98 43.96 34.24 9.00 43.58 35.52 9.76 3 0 90.68-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 77 44.61 35.09 6.80 45.32 35.54 7.35 44.77 33.81 4.70 44.02 33.41 3.82 44.54 35.17 5.34 45.54 36.19 4.79 3 0 92.35-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 78 45.84 33.14 5.12 46.40 33.63 5.78 44.94 30.89 4.80 44.57 30.17 3.87 46.15 31.79 4.64 47.35 31.21 5.40 3 0 91.80-999 ?-999 ?-999 ? O2 CO3 A 1 mHIS~C 79 44.30 30.95 5.97 44.72 31.56 6.64 41.96 30.53 5.25 41.29 29.65 4.72 43.10 30.17 6.20 42.59 30.32 7.62 3 0 93.41-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~C 80 41.74 31.83 5.06 42.32 32.44 5.59 41.01 31.73 2.73 40.11 31.52 1.93 40.71 32.27 4.13 40.59 33.81 4.10 2 0 96.33-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~C 81 42.29 31.50 2.46 42.93 31.69 3.21 42.36 29.53 0.94 41.98 29.15 -0.16 42.69 31.00 1.16 44.16 31.24 0.90 2 0 96.74-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~C 82 42.51 28.71 1.98 42.87 29.13 2.81 40.65 27.19 1.71 40.15 26.48 0.84 42.17 27.31 1.85 42.76 26.42 2.99 3 0 97.16-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~C 83 39.94 28.01 2.45 40.47 28.56 3.09 38.07 28.53 0.94 37.07 28.10 0.47 38.51 28.10 2.33 37.94 29.05 3.35 3 0 99.61-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 84 38.80 29.41 0.29 39.59 29.75 0.79 38.59 28.74 -2.07 37.96 28.76 -3.09 38.44 29.83 -1.04 39.16 31.09 -1.45 3 0 101.52-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 85 39.53 27.84 -1.81 40.10 28.07 -1.02 38.51 25.81 -2.43 37.98 25.25 -3.36 39.72 26.66 -2.59 40.86 25.87 -1.99 3 0 101.91-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~C 86 38.09 25.73 -1.19 38.51 26.40 -0.57 35.88 25.07 -1.48 35.22 24.19 -1.97 37.11 24.77 -0.76 36.86 24.97 0.73 2 0 103.05-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~C 87 35.58 26.35 -1.51 36.24 26.90 -1.00 34.55 26.86 -3.64 33.56 26.72 -4.28 34.46 26.94 -2.18 34.26 28.36 -1.71 2 0 105.67-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY~C 88 35.74 26.98 -4.18 36.49 27.00 -3.53 35.89 28.53 -6.04 36.03 28.87 -7.20 35.91 27.08 -5.62-999.99-999.99-999.99 1 0 106.68-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS.C 89 35.69 29.39 -5.06 35.39 28.97 -4.20 37.39 30.97 -5.21 38.07 30.19 -4.58 35.90 30.80 -5.20 35.31 31.48 -4.00 2 0 106.00-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.C 90 37.91 31.96 -5.90 37.26 32.54 -6.39 40.13 31.37 -6.97 39.56 30.71 -7.83 39.34 32.14 -5.93-999.99-999.99-999.99 1 0 103.74-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.C 91 41.45 31.48 -6.89 41.75 32.02 -6.10 42.70 29.50 -7.39 43.08 29.28 -6.27 42.38 30.89 -7.82 43.62 31.69 -7.88 2 0 102.88-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.C 92 42.54 28.56 -8.31 42.22 28.91 -9.19 44.26 26.89 -7.89 44.61 26.04 -7.11 42.81 27.16 -8.07 42.29 26.49 -9.34 3 0 103.17-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~C 93 45.11 27.65 -8.52 44.69 28.39 -9.05 47.02 27.65 -7.06 48.13 27.34 -6.73 46.52 27.41 -8.45 47.25 28.32 -9.42 2 0 100.76-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~C 94 46.21 28.30 -6.27 45.32 28.52 -6.67 46.64 27.44 -4.03 47.10 27.50 -2.92 46.60 28.65 -4.94 45.72 29.74 -4.40 2 0 98.11-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~C 95 46.15 26.32 -4.50 45.72 26.38 -5.40 47.73 24.74 -3.46 48.06 24.27 -2.40 46.28 25.11 -3.71 45.48 23.92 -4.27 3 0 98.01-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~C 96 48.60 24.90 -4.44 48.22 25.18 -5.32 50.74 25.63 -3.30 51.42 25.25 -2.39 49.99 24.64 -4.17 50.70 24.48 -5.43 2 0 95.77-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 97 50.58 26.91 -3.59 49.92 27.09 -4.31 50.87 27.98 -1.49 51.61 28.23 -0.59 51.31 27.95 -2.90 51.07 29.30 -3.53 3 0 93.44-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~C 98 49.59 27.78 -1.34 49.11 27.61 -2.20 49.45 26.67 0.87 49.73 26.89 2.05 48.96 27.81 -0.04 47.45 27.80 -0.20 2 0 93.20-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~C 99 49.58 25.46 0.33 49.33 25.39 -0.64 51.53 24.48 1.46 51.99 24.11 2.55 50.05 24.35 1.15 49.76 23.01 0.48 3 0 92.17-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~C 100 52.30 24.96 0.52 51.82 25.17 -0.33 54.01 26.19 1.75 54.93 26.05 2.47 53.70 25.16 0.73 54.40 25.50 -0.56 2 0 89.69-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~C 101 53.28 27.27 1.77 52.61 27.32 1.03 53.08 27.77 4.14 53.69 28.17 5.07 53.43 28.28 2.78 52.64 29.53 2.45 2 0 87.99-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~C 102 52.06 26.94 4.26 51.59 26.77 3.39 52.68 25.41 6.12 52.88 25.42 7.28 51.67 26.34 5.51 50.45 25.49 5.30 2 0 87.78-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~C 103 53.30 24.58 5.33 53.05 24.63 4.36 55.42 24.43 6.41 55.93 24.11 7.43 54.26 23.69 5.86 54.71 22.77 4.77 2 0 86.13-999 ?-999 ?-999 ? O2 CO3 A 1 mHIS~C 104 55.87 25.42 5.68 55.39 25.53 4.80 56.69 27.19 7.28 57.49 27.28 8.17 56.94 26.26 6.10 57.42 27.04 4.89 3 0 83.54-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~C 105 55.56 27.87 7.28 54.90 27.62 6.57 54.45 28.44 9.36 54.48 29.01 10.40 55.34 28.88 8.26 54.76 30.13 7.60 3 0 82.86-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~C 106 53.65 27.42 9.11 53.77 27.03 8.19 52.68 25.44 10.27 51.62 24.83 10.18 52.69 26.94 10.10 51.29 27.39 9.73 3 0 84.00-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.C 107 53.85 24.84 10.58 54.56 25.51 10.79 53.36 22.70 11.77 53.21 21.48 11.75 54.09 23.39 10.62 55.60 23.28 10.87 3 0 83.28-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.C 108 52.94 23.48 12.76 53.14 24.45 12.64 50.75 23.25 13.92 50.05 22.98 14.90 52.24 22.92 13.92 52.88 23.41 15.22 2 0 82.82-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.C 109 50.27 23.84 12.83 50.94 24.02 12.11 48.06 22.96 12.28 48.53 22.20 11.44 48.85 24.17 12.74 48.60 25.32 11.77 2 0 85.92-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~C 110 46.87 22.80 12.84 46.65 23.48 13.53 44.77 22.21 11.65 44.20 21.46 10.85 45.98 21.71 12.45 45.50 20.95 13.69 3 0 88.88-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 111 44.38 23.47 11.86 44.98 24.00 12.46 43.24 24.02 9.72 42.36 23.52 9.02 43.16 24.00 11.25 42.87 25.41 11.77 3 0 91.36-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~C 112 44.31 24.60 9.19 44.94 25.01 9.85 44.62 23.19 7.16 43.90 22.86 6.21 44.52 24.62 7.75 45.74 25.49 7.39 3 0 92.17-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~C 113 45.36 22.31 7.78 45.84 22.65 8.58 44.09 20.30 7.25 43.79 19.55 6.39 45.44 20.95 7.27 46.32 20.31 8.29 3 0 92.46-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 114 43.29 20.57 8.24 43.70 21.16 8.94 41.09 20.55 7.19 40.30 19.81 6.71 41.95 20.07 8.32 41.33 20.52 9.62 3 0 94.78-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~C 115 41.34 21.80 6.80 42.07 22.28 7.28 40.96 21.77 4.41 40.15 21.49 3.60 40.54 22.35 5.74 40.71 23.86 5.73 2 0 96.90-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 116 42.14 21.61 4.22 42.64 21.92 5.03 42.32 19.65 2.90 42.23 19.18 1.82 42.73 21.06 3.06 44.22 21.19 3.13 3 0 97.06-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~C 117 42.13 18.96 3.99 42.33 19.46 4.84 40.30 17.54 3.33 40.01 16.63 2.62 41.67 17.60 3.97 41.67 16.98 5.37 2 0 98.09-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~C 118 39.46 18.52 3.61 39.82 19.17 4.28 38.26 18.94 1.50 37.51 18.43 0.68 38.15 18.61 2.99 37.29 19.67 3.69 2 0 101.16-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~C 119 39.22 19.80 1.16 39.75 20.18 1.91 39.79 18.84 -0.97 39.15 18.47 -1.95 39.42 20.12 -0.23 40.52 21.18 -0.43 3 0 101.79-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 120 40.83 18.16 -0.50 41.26 18.57 0.31 40.15 15.90 -1.19 39.88 15.34 -2.25 41.28 16.92 -1.12 42.48 16.35 -0.38 3 0 101.64-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~C 121 39.48 15.70 -0.06 39.79 16.28 0.70 37.31 14.84 -1.00 36.78 13.84 -1.46 38.40 14.72 0.05 37.79 14.81 1.44 2 0 103.63-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~C 122 36.95 16.07 -1.39 37.50 16.80 -0.99 36.27 16.79 -3.69 35.45 17.30 -4.44 35.84 16.26 -2.32 34.78 17.18 -1.71 3 0 106.63-999 ?-999 ?-999 ? O2 CO3 A 1 mSER.C 123 37.55 16.64 -4.02 38.12 16.21 -3.32 38.24 15.91 -6.25 38.51 14.79 -5.81 38.05 17.09 -5.31 39.37 17.86 -5.16 2 0 106.64-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~C 124 38.08 16.18 -7.54 37.85 17.13 -7.75 39.70 15.06 -9.01 40.38 16.08 -9.11 38.24 15.14 -8.56 37.33 15.42 -9.75 2 0 109.00-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY~C 125 40.17 13.85 -9.28 39.56 13.09 -9.06 41.61 14.60 -11.05 42.70 15.08 -11.40 41.50 13.68 -9.86-999.99-999.99-999.99 1 0 107.83-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~C 126 40.47 14.86 -11.67 39.68 14.34 -11.33 40.93 17.15 -12.22 42.00 17.60 -12.63 40.38 15.83 -12.75 38.93 16.00 -13.20 2 0 110.07-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~C 127 40.22 17.74 -11.29 39.39 17.26 -11.00 41.97 18.79 -10.09 42.87 19.58 -10.21 40.64 18.99 -10.76 39.60 19.47 -9.78 3 0 107.92-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~C 128 42.12 17.70 -9.39 41.39 17.01 -9.48 44.60 17.52 -9.27 45.53 18.13 -8.82 43.27 17.56 -8.55 43.12 16.40 -7.58 3 0 104.84-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~C 129 44.66 16.84 -10.38 43.79 16.46 -10.69 46.25 17.82 -12.04 47.36 17.99 -12.45 45.92 16.68 -11.08 45.93 15.33 -11.77 2 0 104.89-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~C 130 45.27 18.62 -12.37 44.36 18.32 -12.08 46.38 20.69 -12.21 47.42 21.15 -12.63 45.52 19.82 -13.10 44.25 20.56 -13.44 2 0 105.95-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~C 131 45.96 20.92 -10.97 45.19 20.35 -10.67 47.65 21.42 -9.14 48.49 22.19 -8.68 46.62 21.94 -10.16 45.58 22.84 -9.51 3 0 102.75-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~C 132 47.60 20.15 -8.79 46.82 19.63 -9.16 49.49 18.57 -8.64 48.99 17.58 -9.15 48.62 19.58 -7.90 48.01 18.86 -6.68 3 0 100.22-999 ?-999 ?-999 ? O3 CO3 A 1 mALA.C 133 50.80 18.82 -8.68 51.09 19.61 -8.15 51.66 16.51 -8.98 51.60 15.59 -9.79 51.70 17.95 -9.45 53.13 18.48 -9.41 2 0 99.54-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~C 134 51.69 16.32 -7.66 51.80 17.16 -7.13 50.53 14.99 -5.95 50.85 15.10 -4.76 51.58 14.98 -7.06 52.94 14.50 -6.52 2 0 98.62-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~C 135 49.26 14.88 -6.34 49.13 14.75 -7.32 48.40 13.99 -4.20 48.31 14.38 -3.04 48.18 14.95 -5.37 46.95 14.55 -6.19 3 0 99.82-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~C 136 48.70 12.73 -4.51 48.85 12.54 -5.47 49.90 12.06 -2.44 49.74 11.87 -1.23 48.78 11.75 -3.43 48.89 10.32 -3.97 2 0 98.95-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~C 137 51.01 12.56 -2.95 51.04 12.60 -3.95 51.65 14.17 -1.18 52.05 14.24 -0.02 52.09 13.00 -2.08 53.32 13.39 -2.91 2 0 95.40-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~C 138 50.84 15.07 -1.73 50.62 14.92 -2.69 49.47 15.66 0.20 49.65 16.00 1.37 50.33 16.20 -0.94 49.53 17.17 -1.81 2 0 95.05-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~C 139 48.54 14.80 -0.17 48.47 14.67 -1.16 48.53 13.51 1.95 48.10 13.55 3.10 47.71 14.11 0.79 46.91 13.05 0.05 2 0 96.36-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~C 140 49.68 12.98 1.65 49.96 13.05 0.69 51.21 13.33 3.53 51.42 13.09 4.68 50.46 12.35 2.67 51.41 11.32 2.06 2 0 93.65-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~C 141 51.60 14.46 2.96 51.46 14.49 1.97 51.18 16.06 4.75 51.53 16.32 5.91 52.19 15.55 3.73 52.64 16.68 2.80 2 0 90.86-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~C 142 49.93 16.22 4.32 49.78 15.98 3.36 48.74 15.74 6.40 48.77 16.16 7.56 48.88 16.69 5.21 47.53 16.86 4.45 3 0 92.10-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~C 143 48.63 14.46 6.09 48.57 14.28 5.11 49.74 13.56 8.10 49.54 13.60 9.32 48.59 13.40 7.10 48.67 12.05 6.40 3 0 92.04-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~C 144 50.95 13.62 7.61 50.99 13.54 6.62 52.03 14.97 9.35 52.29 14.87 10.49 52.10 13.78 8.46 53.32 13.95 7.60 2 0 88.48-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~C 145 51.68 16.13 8.84 51.46 16.11 7.87 50.65 17.17 10.77 50.88 17.63 11.83 51.65 17.32 9.66 51.34 18.55 8.80 2 0 87.16-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~C 146 49.53 16.57 10.49 49.45 16.29 9.53 48.90 15.34 12.50 48.53 15.46 13.62 48.49 16.32 11.45 47.25 15.79 10.77 3 0 88.80-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~C 147 49.62 14.32 12.10 49.72 14.26 11.11 51.24 14.04 13.88 51.35 13.73 15.03 50.19 13.39 13.02 50.69 12.16 12.30 3 0 87.42-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~C 148 52.04 14.92 13.33 51.90 15.08 12.35 52.36 16.43 15.17 52.84 16.55 16.25 53.03 15.60 14.12 53.91 16.50 13.27 2 0 83.96-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~C 149 51.28 17.08 14.80 51.08 16.98 13.82 49.73 17.03 16.76 49.68 17.39 17.88 50.45 17.84 15.70 49.49 18.71 14.89 3 0 84.46-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~C 150 49.17 15.90 16.38 49.25 15.71 15.40 49.44 14.61 18.49 49.03 14.53 19.65 48.51 15.04 17.34 47.94 13.81 16.65 2 0 85.93-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~C 151 50.70 14.35 18.16 50.96 14.60 17.23 52.69 14.65 19.62 53.72 14.18 20.08 51.59 13.72 19.12 52.19 12.44 18.52 3 0 82.95-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.C 152 52.45 15.95 19.53 51.56 16.19 19.15 54.81 16.78 19.33 55.81 17.18 19.94 53.43 16.93 19.96-999.99-999.99-999.99 1 0 80.07-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.C 153 54.87 16.22 18.13 53.98 15.95 17.76 56.72 17.37 16.98 57.92 17.60 17.09 56.13 16.03 17.43 55.94 15.11 16.22 2 0 79.57-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL.C 154 55.86 18.24 16.46 54.91 17.92 16.43 56.14 20.60 17.10 55.21 20.56 17.90 56.29 19.56 16.00 55.49 20.01 14.76 3 0 79.29-999 ?-999 ?-999 ? O2 CO3 A 1 mSER.C 155 57.07 21.55 17.13 57.77 21.47 16.42 56.90 23.98 17.48 57.88 24.71 17.29 57.05 22.61 18.13 58.33 22.57 18.98 2 0 76.68-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.C 156 55.66 24.33 17.13 54.97 23.65 17.34 54.44 26.45 17.36 53.60 25.92 18.09 55.38 25.62 16.50 54.78 25.41 15.11 2 0 78.29-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.C 157 54.57 27.77 17.27 55.29 28.07 16.64 52.66 29.34 17.18 51.90 30.18 17.67 53.73 28.69 18.05 54.72 29.75 18.53 3 0 78.18-999 ?-999 ?-999 ? O2 CO3 A 1 mASN.C 158 52.60 28.94 15.91 53.27 28.26 15.66 50.53 28.50 14.62 50.83 27.41 14.23 51.62 29.49 14.99 52.31 29.95 13.74 2 0 81.52-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.C 159 49.28 28.90 14.74 49.17 29.85 15.05 47.28 27.84 15.63 47.47 28.51 16.60 48.19 28.02 14.46-999.99-999.99-999.99 1 0 84.80-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.C 160 46.33 26.93 15.56 46.46 26.28 14.81 45.22 26.37 17.89 44.28 26.58 18.66 45.19 26.90 16.46-999.99-999.99-999.99 1 0 86.36-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.C 161 46.29 25.66 18.22 46.96 25.58 17.49 45.60 23.86 19.76 44.47 23.83 19.40 46.46 25.06 19.53 46.30 26.09 20.64 2 0 84.01-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL.C 162 46.15 22.85 20.38 47.06 23.03 20.75 45.03 21.30 21.87 45.51 21.91 22.78 45.46 21.59 20.48 46.34 20.45 20.00 3 0 85.11-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~C 163 44.08 20.40 22.00 43.71 20.09 21.12 43.00 18.56 22.98 43.21 18.00 21.95 43.62 19.89 23.26 42.69 20.86 24.00 2 0 85.76-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~C 164 42.24 18.03 23.90 42.15 18.59 24.73 40.50 16.72 22.66 40.29 15.71 22.02 41.62 16.75 23.69 41.18 16.16 25.02 2 0 88.10-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~C 165 39.73 17.80 22.57 39.94 18.50 23.26 39.26 18.11 20.17 38.77 17.51 19.21 38.69 17.96 21.57 37.81 19.17 21.88 2 0 91.23-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~C 166 40.31 18.93 20.06 40.59 19.36 20.92 41.60 17.85 18.31 41.56 17.53 17.13 40.96 19.16 18.79 41.99 20.31 18.90 3 0 90.29-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~C 167 42.15 17.09 19.24 42.09 17.46 20.17 41.84 14.84 18.26 42.21 14.13 17.32 42.80 15.83 18.91 43.44 15.20 20.15 2 0 89.56-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~C 168 40.62 14.78 18.76 40.44 15.40 19.53 39.31 14.19 16.73 39.21 13.29 15.89 39.64 13.86 18.21 38.38 13.84 19.07 2 0 93.08-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~C 169 39.15 15.48 16.40 39.26 16.13 17.14 40.09 15.72 14.10 39.98 15.47 12.90 38.85 15.82 15.00 38.13 17.19 14.84 3 0 94.74-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~C 170 41.26 15.88 14.69 41.22 16.23 15.62 42.52 14.06 13.60 42.83 13.72 12.47 42.50 15.55 13.99 43.71 15.90 14.85 3 0 92.36-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~C 171 42.16 13.19 14.55 41.96 13.60 15.43 41.12 11.47 13.12 41.47 10.76 12.18 42.08 11.75 14.27 41.62 10.99 15.52 2 0 93.66-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~C 172 39.92 12.03 13.22 39.77 12.54 14.06 39.48 12.27 10.80 39.29 11.54 9.81 38.92 11.91 12.16 37.73 12.81 12.46 2 0 97.23-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~C 173 40.18 13.40 10.74 40.24 13.89 11.61 41.89 12.91 9.06 42.07 12.67 7.87 40.79 13.86 9.51 41.35 15.28 9.70 2 0 96.58-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~C 174 42.63 12.37 10.02 42.37 12.65 10.95 43.13 10.20 9.06 43.65 9.68 8.07 43.72 11.45 9.71 44.50 11.07 10.98 3 0 94.87-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~C 175 42.02 9.74 9.63 41.73 10.24 10.44 40.87 8.88 7.66 41.14 8.08 6.76 41.31 8.60 9.09 40.10 8.25 9.96 2 0 97.96-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~C 176 40.17 10.00 7.45 39.95 10.51 8.28 40.97 10.32 5.13 40.83 9.83 4.01 39.79 10.43 6.10 39.29 11.87 6.10 2 0 100.22-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~C 177 42.13 10.79 5.56 42.14 11.07 6.52 43.83 9.51 4.36 44.01 9.15 3.19 43.27 10.89 4.68 44.34 11.80 5.29 3 0 98.21-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~C 178 44.05 8.71 5.39 43.80 9.12 6.26 43.86 6.57 4.25 44.34 5.57 3.81 44.60 7.39 5.26 44.54 6.66 6.57 2 0 97.94-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~C 179 42.68 7.02 3.91 42.48 7.95 4.22 41.30 6.90 1.86 40.28 6.55 1.37 41.77 6.24 3.15 40.60 5.86 4.03 2 0 101.65-999 ?-999 ?-999 ? O3 CO3 A 1 mMET.C 180 42.04 7.86 1.35 42.64 8.29 2.02 43.32 7.69 -0.49 43.97 7.10 0.31 42.01 8.28 -0.04 42.10 9.79 -0.13 2 0 102.71-999 ?-999 ?-999 ? O3 CO3 A 1 mASP.C 181 43.81 7.87 -1.69 44.81 7.95 -1.66 43.94 8.74 -3.89 45.13 8.63 -3.88 43.11 7.94 -2.92 41.76 8.57 -2.74 2 0 103.76-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU.C 182 43.31 9.55 -4.72 42.32 9.41 -4.71 44.97 10.07 -6.62 46.12 10.48 -6.65 43.99 10.55 -5.55 44.66 11.64 -4.70 3 0 104.04-999 ?-999 ?-999 ? O3 CO3 A 1 mASN.C 183 44.50 9.23 -7.54 43.55 8.95 -7.42 46.50 8.05 -8.02 47.33 8.66 -7.37 45.34 8.79 -8.62 45.86 10.01 -9.38 2 0 105.60-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.D 71 103.36 43.06 83.00 103.49 42.17 83.43 102.78 44.28 80.87 101.87 44.98 80.43 103.18 44.37 82.35 104.44 45.23 82.52 2 0 24.12-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.D 72 103.46 43.43 80.10 104.24 42.99 80.54 101.60 42.73 78.68 101.22 41.78 79.36 103.06 43.18 78.72 103.92 42.10 78.08 2 0 21.22-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.D 73 100.77 43.41 77.88 101.16 44.18 77.37 99.24 41.70 76.98 99.90 41.58 75.95 99.38 42.97 77.82 98.66 44.15 77.15 3 0 23.24-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~D 74 98.42 40.74 77.44 97.99 40.91 78.33 97.65 39.95 75.28 96.63 40.64 75.21 98.21 39.54 76.63 97.17 38.76 77.43 3 0 23.14-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~D 75 98.20 39.45 74.20 98.85 38.71 74.38 96.43 39.80 72.52 95.88 40.64 71.87 97.90 39.92 72.87 98.73 39.13 71.89 3 0 21.52-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~D 76 95.82 38.73 72.93 96.39 38.10 73.45 93.58 39.58 73.31 92.61 40.03 72.79 94.41 38.52 72.66 94.17 37.17 73.30 3 0 24.61-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~D 77 93.96 39.91 74.51 94.72 39.37 74.87 93.53 42.35 74.71 92.64 43.16 74.77 93.33 40.96 75.25 93.75 40.88 76.68 3 0 26.72-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~D 78 94.72 42.64 74.23 95.41 41.93 74.39 94.22 43.96 72.26 93.73 44.98 71.91 95.00 43.87 73.56 96.51 44.04 73.37 3 0 24.88-999 ?-999 ?-999 ? O1 CO3 A 1 mHIS~D 79 94.11 42.86 71.55 94.61 42.07 71.91 91.88 43.08 70.66 91.23 43.84 70.01 93.32 42.83 70.35 93.50 41.52 69.63 3 0 25.17-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~D 80 91.39 42.46 71.70 92.05 41.87 72.17 89.67 44.08 72.46 88.59 44.59 72.12 90.00 42.64 72.09 89.65 41.70 73.24 2 0 28.78-999 ?-999 ?-999 ? O1 CO3 A 1 mARG~D 81 90.59 44.75 73.16 91.41 44.22 73.39 90.29 47.04 72.29 89.46 47.94 72.23 90.39 46.15 73.54 91.49 46.65 74.49 2 0 29.45-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 82 91.13 46.76 71.30 91.78 46.02 71.49 89.77 47.20 69.33 89.13 48.12 68.83 91.08 47.50 70.05 92.30 47.21 69.14 3 0 27.94-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 83 89.37 45.93 69.29 90.01 45.28 69.70 86.94 46.30 69.36 86.04 46.80 68.69 88.09 45.56 68.69 87.79 44.06 68.82 3 0 30.06-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 84 86.98 46.34 70.69 87.77 45.87 71.09 85.79 48.50 71.10 84.74 49.08 71.39 85.96 47.02 71.47 86.25 46.90 72.97 3 0 33.03-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 85 86.80 49.09 70.46 87.56 48.49 70.23 85.57 50.90 69.24 85.03 52.00 69.36 86.75 50.52 70.14 88.06 51.02 69.51 3 0 32.78-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~D 86 85.20 50.02 68.34 85.76 49.19 68.33 82.78 49.72 68.04 81.72 50.12 67.62 84.08 50.24 67.47 84.34 49.52 66.18 2 0 34.68-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 87 82.88 48.83 69.01 83.82 48.71 69.34 81.36 48.63 70.92 80.42 48.13 71.54 81.74 48.11 69.54 82.03 46.61 69.60 2 0 36.80-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY~D 88 82.11 49.63 71.39 82.86 49.89 70.79 80.49 50.96 72.63 79.74 50.82 71.67 81.83 50.26 72.66-999.99-999.99-999.99 1 0 37.93-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS.D 89 80.18 51.71 73.69 80.90 51.76 74.38 79.03 53.92 73.87 78.17 54.67 73.39 78.89 52.40 73.78 78.08 51.86 74.97 2 0 41.52-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.D 90 80.12 54.37 74.49 80.72 53.66 74.84 81.82 56.16 74.27 82.30 55.90 73.16 80.39 55.79 74.61-999.99-999.99-999.99 1 0 41.48-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.D 91 82.49 56.72 75.26 81.94 56.89 76.08 84.79 55.85 75.23 84.58 54.95 76.01 83.89 57.07 75.17 84.25 58.02 76.25 2 0 39.11-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.D 92 85.79 55.86 74.37 85.79 56.66 73.77 87.80 54.90 75.37 88.11 55.96 75.84 86.79 54.83 74.28 87.48 55.20 72.99 3 0 35.44-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU.D 93 88.36 53.77 75.71 87.97 52.96 75.27 90.67 54.24 75.92 90.65 54.44 74.75 89.45 53.71 76.64 89.63 52.28 77.11 2 0 33.68-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~D 94 91.72 54.57 76.62 91.74 54.27 77.58 93.19 54.51 74.78 93.73 53.45 74.91 92.76 55.32 75.97 93.90 55.40 76.98 2 0 31.43-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~D 95 93.00 55.09 73.60 92.48 55.94 73.68 94.96 54.62 72.19 95.54 53.75 71.64 93.47 54.57 72.33 92.83 55.30 71.15 3 0 29.08-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~D 96 95.55 55.68 72.67 94.93 56.33 73.10 97.70 54.89 73.35 98.78 54.51 72.97 96.96 55.90 72.57 97.31 57.24 73.03 2 0 27.13-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 97 97.15 54.51 74.49 96.30 54.98 74.72 97.85 52.19 74.50 98.91 51.57 74.41 97.77 53.48 75.31 96.97 53.22 76.59 3 0 26.49-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~D 98 96.72 51.79 73.91 95.95 52.43 73.99 97.68 50.51 72.10 98.40 49.54 71.91 96.66 50.52 73.21 95.28 50.30 72.62 2 0 25.10-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~D 99 97.75 51.61 71.36 97.19 52.37 71.69 100.03 51.68 70.63 100.88 50.99 70.07 98.58 51.67 70.19 98.25 52.92 69.36 3 0 22.83-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 100 100.32 52.47 71.63 99.55 53.04 71.92 102.06 51.17 72.75 103.17 50.79 72.55 101.60 52.54 72.25 101.50 53.54 73.38 2 0 21.80-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~D 101 101.17 50.42 73.37 100.29 50.87 73.51 101.69 48.10 72.68 102.45 47.20 72.83 101.45 49.06 73.81 100.34 48.52 74.68 2 0 21.09-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~D 102 101.05 48.29 71.54 100.40 49.06 71.53 102.61 47.74 69.76 103.30 46.88 69.36 101.30 47.43 70.43 100.11 47.28 69.44 2 0 18.94-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~D 103 102.97 48.99 69.69 102.29 49.64 70.04 105.40 48.81 69.99 106.39 48.45 69.48 104.25 49.36 69.16 104.36 50.86 69.14 2 0 16.85-999 ?-999 ?-999 ? O2 CO3 A 1 mHIS~D 104 105.25 48.80 71.29 104.34 49.09 71.59 106.38 46.92 72.24 107.36 46.35 71.88 106.29 48.41 72.19 105.99 48.95 73.58 3 0 16.49-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~D 105 105.30 46.31 72.65 104.53 46.92 72.82 104.97 44.07 71.62 105.32 42.94 71.61 105.22 44.90 72.85 104.14 44.61 73.86 3 0 16.31-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~D 106 104.37 44.62 70.59 104.13 45.58 70.72 104.52 44.55 68.08 103.73 44.67 67.14 104.09 43.85 69.37 102.60 43.49 69.31 3 0 15.12-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.D 107 105.79 44.97 68.02 106.34 44.68 68.80 106.17 45.10 65.57 106.21 45.76 64.53 106.34 45.78 66.92 107.84 45.85 67.23 3 0 12.69-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.D 108 106.02 43.78 65.58 105.94 43.37 66.48 104.60 42.54 63.97 104.42 41.93 62.91 105.99 43.04 64.32 106.99 41.90 64.35 2 0 11.48-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.D 109 103.62 42.80 64.83 103.91 43.30 65.65 101.64 43.16 63.44 101.87 44.36 63.33 102.25 42.37 64.58 101.39 42.56 65.83 2 0 15.08-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~D 110 100.85 42.48 62.61 100.86 41.50 62.77 98.57 43.18 61.94 97.83 44.02 61.44 100.05 43.13 61.57 100.23 42.42 60.22 3 0 17.17-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 111 98.15 42.26 62.81 98.87 41.71 63.21 96.09 43.29 63.88 95.04 43.79 63.51 96.72 42.11 63.12 96.46 40.81 63.87 3 0 20.41-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~D 112 96.72 43.72 64.96 97.56 43.23 65.20 96.20 46.13 64.86 95.21 46.88 64.85 96.18 44.85 65.70 96.88 45.04 67.03 3 0 21.54-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~D 113 97.31 46.38 64.14 98.09 45.80 64.37 96.20 47.37 62.10 95.58 48.42 61.86 97.37 47.42 63.10 98.70 47.13 62.40 3 0 20.77-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 114 95.91 46.21 61.54 96.53 45.45 61.76 93.42 46.55 61.31 92.63 47.26 60.67 94.74 46.10 60.65 94.61 44.70 60.04 3 0 22.98-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 115 93.19 46.16 62.57 93.93 45.60 62.97 91.93 48.01 63.54 90.88 48.64 63.44 91.97 46.52 63.29 91.88 45.83 64.66 2 0 25.74-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 116 93.08 48.56 63.90 93.86 47.93 63.95 92.90 50.74 62.94 92.34 51.84 62.98 93.19 49.97 64.21 94.58 50.30 64.74 3 0 25.62-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~D 117 93.28 50.16 61.81 93.74 49.28 61.92 91.53 50.91 60.29 91.07 51.96 59.86 93.03 50.77 60.51 93.75 50.02 59.37 2 0 26.03-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~D 118 90.76 49.87 60.63 91.26 49.07 60.95 88.79 51.06 61.44 87.92 51.84 61.03 89.30 49.95 60.55 88.62 48.62 60.94 2 0 29.25-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 119 89.31 51.13 62.67 89.98 50.42 62.88 89.12 53.55 62.96 88.23 54.40 62.99 88.90 52.17 63.59 89.66 52.10 64.92 3 0 30.37-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 120 90.29 53.74 62.37 90.91 52.95 62.40 89.77 55.24 60.52 89.32 56.35 60.26 90.63 55.01 61.75 92.11 55.04 61.37 3 0 29.96-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~D 121 89.54 54.18 59.76 89.91 53.32 60.12 87.36 54.77 58.71 86.84 55.53 57.90 88.81 54.28 58.51 88.82 52.91 57.83 2 0 31.48-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~D 122 86.73 54.34 59.79 87.32 53.90 60.47 84.87 55.43 61.11 83.69 55.74 61.26 85.29 54.51 59.96 84.58 53.15 60.08 3 0 34.64-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~D 123 85.82 55.89 61.91 86.72 55.48 61.77 85.51 58.28 62.23 86.21 58.50 61.24 85.51 56.91 62.90 86.52 56.87 64.06 2 0 35.39-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~D 124 84.70 59.19 62.75 84.14 58.87 63.51 85.91 61.32 62.60 86.57 61.01 63.59 84.66 60.55 62.21 83.43 61.30 62.73 2 0 37.90-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY~D 125 86.25 62.34 61.81 85.71 62.43 60.97 87.14 63.76 63.61 88.06 63.70 64.42 87.33 63.22 62.20-999.99-999.99-999.99 1 0 37.18-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~D 126 85.95 64.27 63.90 85.27 64.22 63.17 85.93 63.87 66.35 86.64 64.17 67.31 85.69 64.86 65.22 84.28 65.43 65.33 2 0 39.58-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~D 127 85.33 62.68 66.21 84.76 62.60 65.40 87.00 61.31 67.42 87.47 61.30 68.55 85.51 61.61 67.19 84.76 60.35 66.74 3 0 38.06-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 128 87.72 61.08 66.32 87.19 61.15 65.48 89.97 61.83 67.03 90.85 61.53 67.85 89.14 60.75 66.36 89.65 60.55 64.94 3 0 34.50-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~D 129 89.71 63.08 66.66 88.95 63.15 66.01 90.13 64.49 68.64 90.94 65.02 69.38 90.46 64.22 67.16 90.18 65.47 66.30 2 0 35.72-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~D 130 88.93 64.08 69.05 88.35 63.71 68.33 89.29 63.23 71.34 89.55 63.52 72.49 88.52 64.20 70.44 87.01 63.95 70.60 2 0 37.74-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~D 131 89.66 62.07 70.81 89.51 61.99 69.82 91.65 60.63 71.25 92.26 59.78 71.88 90.23 61.03 71.65 89.33 59.79 71.67 3 0 34.84-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 132 92.16 61.26 70.20 91.52 61.83 69.68 94.20 62.44 69.58 93.85 63.13 68.61 93.56 61.08 69.86 93.74 60.12 68.65 3 0 31.90-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.D 133 95.13 62.83 70.44 95.31 62.18 71.18 96.17 64.39 68.85 95.83 65.45 68.32 95.82 64.11 70.31 97.08 64.12 71.17 2 0 32.47-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~D 134 96.84 63.45 68.20 97.00 62.62 68.72 96.91 62.45 65.96 97.71 61.55 65.72 97.29 63.65 66.83 98.81 63.89 66.81 2 0 30.49-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~D 135 95.67 62.44 65.49 95.12 63.26 65.68 96.07 60.95 63.53 96.29 59.78 63.21 95.19 61.28 64.73 93.80 61.73 64.26 3 0 30.00-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~D 136 96.57 61.97 62.87 96.43 62.87 63.28 98.64 61.12 61.84 99.14 60.37 61.01 97.26 61.74 61.62 97.35 63.02 60.80 2 0 28.74-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 137 99.22 61.40 62.97 98.71 62.02 63.56 100.32 59.40 63.69 101.13 58.61 63.37 100.47 60.84 63.31 100.99 61.61 64.47 2 0 25.96-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~D 138 99.26 59.07 64.39 98.71 59.85 64.68 98.77 56.91 63.38 99.31 55.81 63.21 98.94 57.68 64.68 97.67 57.60 65.52 2 0 24.82-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~D 139 98.04 57.49 62.44 97.66 58.38 62.71 99.15 56.59 60.46 99.36 55.51 59.90 97.82 56.89 61.16 96.94 57.82 60.35 2 0 25.04-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~D 140 100.07 57.54 60.49 99.80 58.37 60.98 102.20 56.28 60.58 102.93 55.54 59.95 101.37 57.33 59.86 102.14 58.64 59.77 2 0 22.84-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 141 102.09 56.22 61.91 101.47 56.90 62.31 102.32 53.82 62.39 103.11 52.89 62.24 102.82 55.24 62.68 102.71 55.55 64.16 2 0 20.21-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 142 101.00 53.68 62.31 100.49 54.52 62.47 100.82 51.97 60.62 101.19 50.82 60.41 100.38 52.41 62.01 98.85 52.51 62.12 3 0 20.26-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 143 100.78 52.92 59.69 100.41 53.79 60.01 102.67 52.15 58.29 102.98 51.15 57.64 101.23 52.69 58.32 101.14 53.99 57.54 3 0 20.11-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~D 144 103.53 52.85 59.01 103.12 53.64 59.47 105.15 51.09 59.64 105.98 50.36 59.11 104.94 52.52 59.14 105.61 53.51 60.10 2 0 17.06-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~D 145 104.41 50.68 60.67 103.72 51.33 61.00 104.29 48.33 60.18 105.06 47.40 59.97 104.62 49.37 61.24 103.79 49.17 62.50 2 0 15.08-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 146 103.17 48.52 59.49 102.65 49.33 59.79 103.70 47.57 57.24 103.88 46.50 56.65 102.73 47.65 58.42 101.32 48.04 57.97 3 0 16.29-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 147 104.29 48.69 56.87 103.96 49.50 57.35 106.49 47.85 56.31 107.04 47.07 55.54 105.32 48.70 55.85 105.79 50.13 55.60 3 0 15.46-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~D 148 106.85 48.01 57.58 106.32 48.72 58.06 107.63 45.74 58.24 108.53 44.92 57.99 107.92 47.23 58.20 108.16 47.72 59.62 2 0 11.82-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 149 106.39 45.39 58.57 105.76 46.15 58.71 105.86 43.32 57.35 106.19 42.15 57.19 106.01 43.99 58.72 104.74 43.85 59.56 3 0 12.00-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~D 150 105.40 44.07 56.36 105.15 45.01 56.62 106.64 43.05 54.46 106.69 42.13 53.65 105.29 43.54 55.01 104.73 44.62 54.08 2 0 14.05-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~D 151 107.73 43.66 54.89 107.57 44.34 55.61 109.98 42.65 55.32 111.18 42.61 55.12 109.04 43.35 54.33 109.68 44.61 53.78 3 0 11.51-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.D 152 109.41 42.11 56.38 108.42 42.25 56.45 111.27 42.18 58.03 112.32 41.64 58.40 110.18 41.37 57.36-999.99-999.99-999.99 1 0 8.44-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.D 153 111.04 43.48 58.19 110.15 43.80 57.87 112.18 44.12 60.31 113.28 44.27 60.87 112.04 44.35 58.81 111.77 45.83 58.52 2 0 6.98-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL.D 154 111.10 43.75 60.98 110.27 43.61 60.43 111.04 42.11 62.82 110.00 41.49 62.62 111.17 43.57 62.42 110.18 44.51 63.17 3 0 6.47-999 ?-999 ?-999 ? O2 CO3 A 1 mSER.D 155 112.13 41.55 63.33 112.91 42.17 63.41 111.80 40.03 65.20 112.61 40.29 66.09 112.17 40.14 63.73 113.56 39.52 63.47 2 0 -5.17-999 ?-999 ?-999 ? O1 CO3 A 1s mASP.D 156 110.55 39.64 65.44 110.05 39.35 64.63 108.90 38.57 66.80 108.12 38.46 65.86 109.98 39.64 66.78 109.40 41.02 67.11 2 0 7.99-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.D 157 108.86 37.77 67.87 109.42 38.10 68.64 106.60 36.74 68.14 105.80 35.83 67.88 108.09 36.52 67.92 108.69 35.78 69.13 3 0 10.49-999 ?-999 ?-999 ? O1 CO3 A 1 mASN.D 158 106.23 37.92 68.61 106.97 38.59 68.65 103.91 38.62 67.88 104.35 39.06 66.82 104.85 38.19 69.01 104.84 39.20 70.15 2 0 13.60-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.D 159 102.61 38.47 68.13 102.40 38.16 69.05 101.65 37.77 65.95 102.44 36.83 65.95 101.61 38.75 67.11-999.99-999.99-999.99 1 0 16.05-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.D 160 100.79 37.99 64.96 100.26 38.83 65.04 101.92 36.93 63.03 102.90 37.66 63.23 100.66 37.05 63.86-999.99-999.99-999.99 1 0 16.71-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.D 161 101.91 36.00 62.08 101.09 35.44 62.06 102.52 36.18 59.78 101.32 36.38 59.60 103.03 35.85 61.16 103.54 34.40 61.18 2 0 14.76-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.D 162 103.41 36.25 58.79 104.36 36.05 59.04 103.42 35.64 56.40 104.45 35.01 56.53 102.95 36.61 57.46 103.30 38.08 57.05 3 0 15.52-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~D 163 102.61 35.52 55.35 101.77 36.05 55.46 102.27 35.55 53.04 101.76 36.64 53.28 102.88 34.73 54.17 102.15 33.39 54.28 2 0 17.45-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~D 164 102.28 35.02 51.82 102.70 34.11 51.76 100.32 36.34 50.92 100.08 37.52 50.62 101.71 35.75 50.68 101.74 34.90 49.40 2 0 19.89-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~D 165 99.41 35.55 51.47 99.73 34.62 51.67 98.00 37.22 52.72 97.40 38.25 52.42 98.05 36.03 51.75 97.18 34.88 52.26 2 0 22.25-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 166 98.64 37.06 53.87 99.06 36.16 54.00 99.35 39.38 54.22 98.95 40.52 54.51 98.72 38.14 54.85 99.48 37.68 56.12 3 0 19.97-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 167 100.30 39.17 53.33 100.49 38.21 53.12 100.00 41.08 51.87 100.05 42.32 51.82 100.98 40.29 52.73 102.16 39.83 51.91 2 0 18.69-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 168 99.10 40.36 51.22 99.18 39.37 51.35 97.14 41.86 51.23 96.84 43.00 50.87 98.10 41.00 50.38 97.33 39.94 49.59 2 0 22.36-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~D 169 96.69 41.35 52.37 97.00 40.42 52.59 96.52 43.29 53.91 95.93 44.36 54.14 95.79 42.15 53.19 94.91 41.32 54.14 3 0 23.15-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~D 170 97.80 43.08 54.22 98.13 42.15 54.07 98.67 45.32 53.72 98.48 46.49 54.06 98.61 44.17 54.73 100.03 43.71 55.10 3 0 20.18-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~D 171 98.94 44.98 52.46 99.08 44.00 52.32 97.68 46.72 51.28 97.68 47.94 51.13 99.00 45.96 51.40 99.34 45.29 50.06 2 0 21.65-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~D 172 96.56 46.01 51.37 96.69 45.02 51.47 95.13 47.76 52.38 94.67 48.87 52.10 95.25 46.66 51.31 94.12 45.65 51.47 2 0 25.06-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~D 173 95.57 47.44 53.58 95.97 46.53 53.66 96.43 49.54 54.45 96.11 50.69 54.74 95.46 48.39 54.69 95.73 47.70 56.02 2 0 24.07-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~D 174 97.59 49.22 53.89 97.71 48.25 53.71 97.99 51.25 52.63 98.08 52.47 52.86 98.58 50.23 53.58 99.87 49.60 52.99 3 0 22.43-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~D 175 97.36 50.74 51.57 97.41 49.74 51.51 95.65 52.45 51.33 95.67 53.68 51.21 96.68 51.58 50.60 95.99 50.72 49.53 2 0 25.78-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~D 176 94.77 51.81 52.09 94.86 50.81 52.07 94.38 53.67 53.64 93.86 54.79 53.61 93.77 52.52 52.87 93.11 51.58 53.89 2 0 27.65-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~D 177 95.46 53.40 54.35 95.83 52.47 54.23 96.71 55.55 54.51 96.64 56.68 54.97 96.05 54.38 55.24 97.05 53.73 56.18 3 0 25.92-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~D 178 97.36 55.27 53.39 97.28 54.32 53.08 97.21 57.40 52.16 97.62 58.56 52.08 98.12 56.29 52.68 98.90 55.67 51.52 2 0 26.20-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~D 179 95.98 57.02 51.87 95.78 56.07 52.12 93.83 58.06 52.17 92.72 58.18 51.72 95.01 57.87 51.27 94.55 57.23 49.98 2 0 29.89-999 ?-999 ?-999 ? O2 CO3 A 1 mMET.D 180 94.08 58.09 53.46 95.04 57.95 53.70 93.02 59.78 54.74 94.01 60.36 55.04 93.05 58.31 54.44 93.35 57.53 55.69 2 0 30.66-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.D 181 91.87 60.40 54.68 91.10 59.86 54.35 91.10 61.87 56.42 89.93 61.60 56.51 91.79 61.77 55.10 91.04 62.60 54.06 2 0 33.53-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU.D 182 91.82 62.24 57.44 92.76 62.49 57.21 90.70 63.61 59.21 90.07 63.71 60.24 91.27 62.27 58.78 92.34 61.86 59.77 3 0 33.66-999 ?-999 ?-999 ? O2 CO3 A 1 mASN.D 183 90.89 64.65 58.43 91.35 64.45 57.56 88.97 65.84 59.09 88.28 65.18 58.34 90.46 65.97 58.83 90.70 66.93 57.70 2 0 36.70-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.D 184 88.46 66.41 60.18 87.51 66.14 60.32 90.55 66.94 61.55 91.20 67.73 62.24 89.16 67.33 61.08 88.20 67.38 62.26 3 0 38.44-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.E 70 33.04 -33.43 22.55 33.05 -34.35 22.15 32.43 -31.01 22.23 32.56 -31.07 21.01 33.03 -32.09 23.15 34.52 -31.81 23.39 3 0 117.40-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.E 71 31.76 -30.05 22.85 31.61 -30.22 23.83 32.31 -27.74 22.45 31.96 -26.57 22.59 31.30 -28.85 22.17 29.93 -28.43 22.69 2 0 117.07-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.E 72 33.57 -28.14 22.56 33.70 -29.13 22.45 35.08 -26.53 21.51 35.65 -27.17 20.62 34.67 -27.22 22.81 35.86 -27.97 23.40 2 0 113.43-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.E 73 34.81 -25.23 21.40 34.39 -24.81 22.21 36.64 -24.58 19.91 37.41 -24.30 20.82 35.13 -24.52 20.16 34.72 -23.07 20.46 3 0 112.53-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~E 74 37.05 -24.95 18.69 36.33 -25.19 18.03 39.09 -23.58 18.67 38.51 -22.56 18.30 38.48 -24.96 18.40 38.54 -25.30 16.91 3 0 111.04-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~E 75 40.24 -23.57 19.31 40.60 -24.49 19.47 41.12 -21.33 18.67 40.87 -20.16 18.89 40.93 -22.38 19.74 42.29 -22.79 20.30 3 0 107.27-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~E 76 41.57 -21.76 17.50 41.75 -22.74 17.47 40.44 -20.19 15.97 40.42 -19.00 15.66 41.76 -20.85 16.36 42.24 -21.78 15.25 3 0 107.17-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~E 77 39.36 -20.96 15.98 39.54 -21.91 16.23 37.56 -19.49 16.75 37.03 -18.41 16.46 38.04 -20.44 15.66 37.04 -21.58 15.48 3 0 109.92-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~E 78 37.76 -19.89 18.00 38.18 -20.79 18.08 38.16 -17.74 19.12 37.59 -16.67 19.31 37.38 -19.06 19.14 37.63 -19.80 20.45 3 0 108.26-999 ?-999 ?-999 ? O3 CO3 A 1 mHIS~E 79 39.46 -17.84 18.88 39.79 -18.78 18.76 39.88 -15.78 17.63 39.82 -14.55 17.75 40.31 -16.66 18.79 41.78 -17.06 18.63 3 0 104.93-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~E 80 39.57 -16.41 16.50 39.69 -17.40 16.53 37.80 -14.99 15.61 37.58 -13.87 15.17 39.11 -15.69 15.32 38.92 -16.63 14.15 2 0 106.77-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~E 81 36.92 -15.67 16.34 37.22 -16.57 16.65 35.81 -13.82 17.48 35.18 -12.79 17.22 35.62 -15.08 16.65 34.69 -16.08 17.34 2 0 108.52-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~E 82 36.70 -13.89 18.47 37.13 -14.79 18.58 37.59 -11.57 18.46 37.20 -10.41 18.63 37.01 -12.73 19.29 37.97 -13.08 20.44 3 0 105.21-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~E 83 38.51 -11.87 17.56 38.76 -12.84 17.53 38.03 -10.19 15.83 37.97 -9.00 15.73 39.08 -10.85 16.69 40.13 -11.44 15.80 3 0 103.79-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~E 84 37.20 -11.00 15.21 37.41 -11.97 15.38 35.21 -9.63 15.12 34.73 -8.65 14.58 36.11 -10.57 14.38 35.30 -11.79 14.01 3 0 106.93-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~E 85 34.94 -9.95 16.36 35.42 -10.75 16.71 34.57 -7.83 17.48 33.87 -6.84 17.53 33.99 -9.17 17.13 33.56 -9.95 18.38 3 0 106.76-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~E 86 35.87 -7.79 17.68 36.33 -8.67 17.67 36.63 -5.73 16.62 36.60 -4.53 16.62 36.53 -6.53 17.91 37.91 -6.77 18.49 2 0 103.25-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~E 87 36.73 -6.42 15.50 36.73 -7.42 15.62 35.49 -5.42 13.68 35.40 -5.02 12.55 36.85 -5.76 14.24 37.61 -6.61 13.24 2 0 104.28-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.E 88 34.46 -5.58 14.48 34.68 -6.02 15.35 32.42 -6.09 13.17 31.36 -5.78 12.61 33.12 -5.15 14.12-999.99-999.99-999.99 1 0 107.01-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS.E 89 33.02 -7.26 12.96 33.93 -7.34 13.38 31.60 -9.21 13.15 31.61 -8.98 14.36 32.39 -8.32 12.19 33.46 -9.12 11.45 2 0 109.78-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.E 90 30.91 -10.22 12.62 30.96 -10.28 11.62 29.15 -10.43 14.34 28.74 -9.31 14.05 30.16 -11.14 13.45-999.99-999.99-999.99 1 0 112.22-999 ?-999 ?-999 ? O3 CO3 A 1 mALA.E 91 28.75 -11.08 15.43 29.21 -11.95 15.58 28.28 -10.08 17.65 28.86 -10.88 18.38 27.72 -10.53 16.31 26.59 -11.55 16.51 2 0 112.70-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.E 92 28.08 -8.80 17.99 27.57 -8.25 17.32 28.18 -9.18 20.42 29.02 -9.73 21.13 28.60 -8.28 19.26 27.94 -6.90 19.38 3 0 109.79-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 93 26.87 -9.33 20.58 26.33 -8.86 19.88 27.06 -11.38 22.06 27.08 -11.75 23.23 26.28 -10.11 21.66 24.83 -10.47 21.31 2 0 111.54-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~E 94 27.69 -12.02 21.08 27.62 -11.58 20.18 29.50 -13.12 22.36 29.99 -14.11 22.92 28.41 -13.28 21.30 29.04 -13.77 20.00 2 0 111.40-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~E 95 29.85 -11.87 22.63 29.32 -11.20 22.13 30.89 -12.36 24.86 31.88 -13.03 25.19 30.91 -11.51 23.57 30.85 -9.97 23.85 3 0 107.73-999 ?-999 ?-999 ? O1 CO3 A 1 mALA~E 96 29.76 -12.36 25.56 29.03 -11.81 25.16 29.87 -14.60 26.55 30.56 -15.28 27.31 29.63 -13.11 26.80 28.26 -12.88 27.41 2 0 108.37-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 97 29.28 -15.09 25.46 28.77 -14.41 24.93 30.84 -16.86 24.85 31.33 -17.88 25.35 29.38 -16.49 25.09 28.57 -16.73 23.82 3 0 110.82-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~E 98 31.53 -16.03 24.08 31.00 -15.27 23.72 33.78 -16.29 25.09 34.50 -17.26 25.32 32.95 -16.23 23.81 33.46 -15.14 22.88 2 0 108.34-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~E 99 33.67 -15.26 25.93 33.04 -14.54 25.64 34.10 -16.43 28.03 34.99 -17.10 28.57 34.43 -15.22 27.18 34.15 -13.94 27.95 3 0 105.47-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 100 32.82 -16.71 28.15 32.22 -16.03 27.73 33.11 -19.08 28.42 33.67 -19.76 29.23 32.32 -17.88 28.83 30.91 -18.11 28.37 2 0 107.96-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~E 101 33.12 -19.33 27.14 32.62 -18.66 26.59 35.29 -20.50 26.75 35.85 -21.55 26.80 33.79 -20.47 26.57 33.48 -20.52 25.09 2 0 108.96-999 ?-999 ?-999 ? O1 CO3 A 1 mTHR~E 102 35.95 -19.36 26.83 35.40 -18.53 26.76 37.78 -19.70 28.47 38.73 -20.41 28.74 37.39 -19.40 27.01 38.06 -18.16 26.42 2 0 105.48-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~E 103 37.00 -19.18 29.39 36.37 -18.49 29.03 36.84 -21.03 30.99 37.59 -21.69 31.67 37.04 -19.55 30.78 35.93 -18.86 31.50 2 0 104.59-999 ?-999 ?-999 ? O1 CO3 A 1 mHIS~E 104 35.79 -21.56 30.41 35.25 -20.92 29.86 36.47 -23.92 29.92 36.92 -24.88 30.55 35.48 -22.97 30.60 34.05 -23.27 30.16 3 0 107.78-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~E 105 36.79 -23.67 28.66 36.44 -22.80 28.30 39.08 -24.19 27.76 39.91 -24.98 27.31 37.61 -24.61 27.90 37.00 -24.87 26.52 3 0 108.00-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~E 106 39.40 -22.96 28.12 38.66 -22.40 28.49 41.28 -21.73 29.17 41.84 -20.65 29.01 40.79 -22.53 27.98 40.97 -21.73 26.69 3 0 104.41-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.E 107 41.09 -22.28 30.38 40.70 -23.20 30.34 42.87 -21.07 31.65 43.17 -20.17 32.43 41.43 -21.60 31.64 41.28 -22.73 32.68 3 0 102.19-999 ?-999 ?-999 ? O1 CO3 A 1 mALA.E 108 43.73 -21.61 30.79 43.31 -22.23 30.14 45.66 -20.44 29.66 46.85 -20.14 29.57 45.16 -21.29 30.83 45.98 -22.57 30.94 2 0 99.53-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.E 109 44.77 -20.06 28.75 43.83 -20.34 28.92 45.33 -17.83 27.95 44.53 -17.31 28.73 45.21 -19.29 27.59 44.25 -19.46 26.41 2 0 99.42-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~E 110 46.33 -17.16 27.38 46.93 -17.73 26.82 46.13 -14.99 26.30 45.74 -13.83 26.34 46.50 -15.73 27.57 47.94 -15.39 27.96 3 0 96.42-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 111 46.26 -15.68 25.17 46.50 -16.64 25.30 44.72 -14.39 23.78 44.60 -13.21 23.43 46.07 -15.06 23.88 46.19 -16.10 22.77 3 0 97.78-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~E 112 43.67 -15.15 24.10 43.91 -16.08 24.39 42.08 -13.52 25.04 41.56 -12.46 24.68 42.32 -14.64 24.02 41.28 -15.77 24.14 3 0 100.28-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~E 113 42.49 -13.73 26.30 42.85 -14.64 26.50 43.01 -11.33 26.80 42.41 -10.27 27.00 42.37 -12.65 27.27 43.10 -13.20 28.49 3 0 97.94-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 114 44.18 -11.40 26.17 44.57 -12.32 26.12 43.96 -9.51 24.55 43.83 -8.29 24.56 44.82 -10.20 25.61 46.23 -10.47 25.06 3 0 95.43-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 115 43.36 -10.28 23.65 43.51 -11.27 23.73 41.34 -8.99 23.25 40.92 -7.90 22.82 42.55 -9.65 22.62 42.07 -10.64 21.57 2 0 98.09-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~E 116 40.80 -9.66 24.26 41.28 -10.50 24.49 39.89 -7.90 25.69 39.05 -6.99 25.73 39.61 -9.21 24.97 39.18 -10.27 25.98 3 0 99.20-999 ?-999 ?-999 ? O1 CO3 A 1 mTHR~E 117 41.09 -7.80 26.26 41.66 -8.62 26.17 41.48 -5.41 26.01 41.11 -4.30 26.40 41.50 -6.59 26.95 42.91 -6.75 27.55 2 0 95.69-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~E 118 41.85 -5.64 24.75 42.16 -6.58 24.57 40.35 -4.17 23.47 40.06 -2.98 23.30 41.80 -4.59 23.75 42.50 -5.03 22.46 2 0 95.79-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~E 119 39.45 -5.14 23.42 39.81 -6.07 23.52 37.60 -3.91 24.35 37.07 -2.83 24.10 38.05 -4.83 23.22 37.17 -6.08 23.25 3 0 99.10-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 120 37.83 -4.36 25.58 38.26 -5.26 25.61 38.14 -2.22 26.68 37.48 -1.19 26.80 37.48 -3.59 26.75 37.94 -4.32 28.02 3 0 97.62-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~E 121 39.45 -2.23 26.46 39.83 -3.13 26.28 39.70 0.06 25.54 39.69 1.24 25.89 40.25 -1.01 26.48 41.70 -1.34 26.11 2 0 94.36-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~E 122 39.25 -0.33 24.37 39.17 -1.31 24.24 37.46 0.73 22.99 37.11 1.41 22.05 38.91 0.67 23.39 39.72 0.43 22.15 3 0 96.01-999 ?-999 ?-999 ? O1 CO3 A 1 mSER~E 123 36.61 0.00 23.69 37.03 -0.57 24.40 34.59 1.16 24.27 35.13 1.56 25.27 35.19 0.06 23.44 34.53 -1.27 23.75 2 0 99.28-999 ?-999 ?-999 ? O1 CO3 A 1 mSER~E 124 33.47 1.67 23.83 33.09 1.23 23.02 31.93 2.29 25.56 31.34 1.25 25.41 32.86 2.79 24.50 32.09 3.62 23.49 2 0 99.78-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY~E 125 31.80 3.05 26.64 32.39 3.85 26.67 29.50 2.41 27.04 28.83 1.47 27.40 30.84 2.70 27.66-999.99-999.99-999.99 1 0 100.35-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~E 126 29.13 3.23 26.08 29.70 4.04 25.98 27.95 1.53 24.82 27.13 0.77 25.25 27.98 2.97 25.26 28.06 3.87 24.04 2 0 103.59-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~E 127 28.88 1.16 23.95 29.54 1.88 23.75 28.97 -1.22 24.35 28.39 -2.27 24.22 28.92 -0.15 23.33 30.18 -0.24 22.51 3 0 104.65-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 128 29.74 -0.94 25.36 30.08 0.00 25.36 28.79 -2.34 27.13 28.53 -3.53 27.33 30.05 -1.93 26.38 31.11 -1.38 27.33 3 0 103.25-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~E 129 28.00 -1.36 27.52 28.30 -0.44 27.25 25.77 -2.40 27.47 25.20 -3.38 27.93 26.80 -1.63 28.29 26.20 -0.32 28.81 2 0 105.24-999 ?-999 ?-999 ? O1 CO3 A 1 mTHR~E 130 25.57 -1.95 26.25 26.10 -1.13 26.01 24.87 -4.07 25.28 23.95 -4.84 25.46 24.65 -2.58 25.35 24.81 -2.02 23.98 2 0 108.45-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~E 131 26.10 -4.46 24.94 26.77 -3.72 24.90 27.06 -6.66 25.78 27.22 -7.84 25.63 26.43 -5.84 24.67 27.31 -5.93 23.44 3 0 108.49-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~E 132 27.42 -6.05 26.88 27.31 -5.06 26.89 27.22 -6.58 29.29 27.23 -5.49 29.81 27.93 -6.84 27.98 29.39 -6.56 28.18 3 0 106.51-999 ?-999 ?-999 ? O1 CO3 A 1 mALA.E 133 26.61 -7.60 29.85 26.62 -8.46 29.35 27.16 -7.36 32.10 27.98 -8.25 32.10 26.00 -7.38 31.13 25.06 -8.51 31.45 2 0 107.37-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~E 134 27.20 -6.35 32.94 26.42 -5.72 32.89 29.68 -6.14 33.23 30.42 -7.10 33.27 28.31 -6.19 33.86 28.30 -7.22 34.96 2 0 104.09-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~E 135 29.99 -5.05 32.58 29.32 -4.31 32.60 32.37 -5.19 32.87 33.24 -5.99 32.67 31.25 -5.01 31.89 31.28 -3.60 31.35 3 0 101.66-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~E 136 32.30 -4.48 33.97 31.45 -3.96 34.07 33.69 -5.75 35.66 34.78 -5.93 36.15 33.38 -4.47 34.92 33.28 -3.31 35.89 2 0 98.71-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 137 32.70 -6.59 35.85 31.79 -6.23 35.64 33.72 -8.72 35.26 34.55 -9.54 35.59 32.96 -7.93 36.31 31.69 -8.63 36.82 2 0 100.26-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~E 138 33.44 -8.51 33.99 32.73 -7.82 33.80 35.64 -8.97 33.06 36.47 -9.87 33.24 34.15 -9.27 32.97 33.62 -8.93 31.59 2 0 100.86-999 ?-999 ?-999 ? O1 CO3 A 1 mARG~E 139 35.96 -7.68 33.00 35.19 -7.10 32.72 37.98 -7.86 34.42 39.10 -8.29 34.28 37.27 -7.15 33.29 37.15 -5.68 33.62 2 0 97.18-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~E 140 37.34 -7.96 35.57 36.42 -7.57 35.56 38.22 -10.06 36.48 39.11 -10.62 37.09 37.94 -8.60 36.71 37.03 -8.49 37.92 2 0 96.32-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 141 37.44 -10.67 35.61 36.77 -10.07 35.18 38.65 -12.32 34.31 39.31 -13.31 34.32 37.56 -12.09 35.33 36.25 -12.65 34.79 2 0 98.79-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~E 142 38.80 -11.38 33.41 38.14 -10.63 33.46 41.15 -11.23 33.15 42.09 -11.96 32.98 39.85 -11.45 32.42 39.65 -10.41 31.33 3 0 97.50-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 143 41.15 -10.22 34.01 40.28 -9.73 34.08 42.72 -11.01 35.63 43.86 -11.16 35.93 42.32 -9.88 34.77 42.05 -8.68 35.63 3 0 93.99-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~E 144 41.78 -11.83 36.01 40.88 -11.66 35.62 42.52 -14.13 36.22 43.23 -14.92 36.78 42.08 -12.90 36.92 40.90 -13.19 37.80 2 0 95.16-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~E 145 42.11 -14.32 34.98 41.45 -13.66 34.62 44.07 -15.10 33.95 44.93 -15.92 34.09 42.63 -15.44 34.26 41.86 -15.71 32.98 2 0 96.91-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 146 44.30 -13.88 33.51 43.49 -13.31 33.42 46.59 -13.69 34.41 47.65 -14.32 34.27 45.67 -13.45 33.22 45.70 -11.97 32.80 3 0 93.80-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 147 46.18 -13.22 35.58 45.29 -12.76 35.54 47.21 -14.84 37.15 48.27 -15.20 37.63 46.97 -13.37 36.79 46.31 -12.62 37.95 3 0 91.66-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~E 148 46.22 -15.70 36.89 45.38 -15.28 36.55 47.53 -17.66 36.28 48.40 -18.38 36.76 46.40 -17.12 37.12 45.12 -17.90 36.80 2 0 94.19-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~E 149 47.51 -17.32 34.99 46.75 -16.71 34.75 49.92 -17.35 34.40 50.85 -18.15 34.32 48.50 -17.78 34.03 48.19 -17.26 32.63 3 0 93.95-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~E 150 50.07 -16.09 34.77 49.21 -15.57 34.80 51.99 -16.22 36.33 53.15 -16.63 36.29 51.37 -15.52 35.12 51.22 -14.03 35.40 2 0 90.14-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~E 151 51.21 -16.34 37.39 50.26 -16.06 37.25 51.60 -18.39 38.76 51.76 -18.96 39.84 51.72 -16.86 38.65 51.04 -16.15 39.83 3 0 89.66-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.E 152 51.35 -19.03 37.63 51.16 -18.44 36.85 50.24 -21.18 38.32 50.35 -22.37 38.62 51.37 -20.48 37.57-999.99-999.99-999.99 1 0 92.51-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.E 153 49.15 -20.49 38.55 49.17 -19.53 38.27 47.26 -22.05 38.24 46.41 -22.80 38.69 48.02 -21.12 39.17 47.09 -20.09 39.78 2 0 94.91-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.E 154 47.56 -21.99 36.95 48.26 -21.32 36.73 47.88 -23.41 34.94 48.98 -22.90 34.83 46.89 -22.83 35.96 45.80 -22.07 35.23 3 0 97.67-999 ?-999 ?-999 ? O1 CO3 A 1 mSER.E 155 47.49 -24.47 34.23 46.56 -24.77 34.42 47.83 -25.55 31.87 46.71 -25.99 31.74 48.38 -25.12 33.26 48.99 -26.32 33.95 2 0 98.88-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.E 156 48.68 -25.42 30.84 49.53 -24.98 31.10 48.42 -27.37 29.51 49.35 -27.91 30.12 48.40 -25.88 29.47 49.60 -25.52 28.59 2 0 100.57-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.E 157 47.48 -28.11 28.87 47.55 -29.09 29.07 46.65 -26.73 26.75 47.51 -26.91 25.89 46.43 -27.61 27.98 45.47 -26.97 28.97 3 0 103.55-999 ?-999 ?-999 ? O1 CO3 A 1 mASN.E 158 45.76 -25.75 26.69 45.17 -25.72 27.50 45.36 -23.48 26.21 44.96 -23.39 27.35 45.63 -24.82 25.60 44.49 -25.21 24.67 2 0 103.18-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.E 159 45.57 -22.43 25.44 45.33 -21.54 25.84 47.60 -22.33 24.02 48.28 -23.02 23.33 46.12 -22.59 24.13-999.99-999.99-999.99 1 0 102.02-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.E 160 48.10 -21.31 24.67 47.50 -20.90 25.37 50.45 -20.94 25.48 50.10 -20.61 26.60 49.44 -20.86 24.34-999.99-999.99-999.99 1 0 98.56-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.E 161 51.68 -21.38 25.22 51.87 -21.59 24.26 53.23 -20.22 26.80 52.98 -19.20 26.21 52.64 -21.53 26.32 53.76 -22.51 26.02 2 0 96.04-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL.E 162 53.97 -20.28 27.90 54.17 -21.22 28.19 55.98 -19.13 28.82 56.54 -20.09 29.34 54.47 -19.11 28.62 53.79 -18.97 30.01 3 0 92.42-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~E 163 56.63 -18.05 28.38 56.07 -17.45 27.81 58.15 -16.40 29.34 57.17 -15.84 29.82 58.03 -17.78 28.71 58.93 -17.88 27.48 2 0 89.11-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~E 164 59.35 -15.83 29.33 60.08 -16.37 28.90 58.98 -13.41 29.04 58.51 -12.38 29.53 59.54 -14.51 29.93 61.01 -14.26 30.26 2 0 85.57-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~E 165 59.04 -13.62 27.73 59.50 -14.47 27.46 56.96 -12.62 26.93 56.37 -11.55 27.06 58.47 -12.67 26.78 58.81 -13.06 25.34 2 0 86.40-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~E 166 56.33 -13.79 26.91 56.91 -14.59 26.77 54.53 -13.27 28.41 53.53 -12.55 28.55 54.88 -13.85 27.06 54.36 -15.28 26.96 3 0 89.49-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~E 167 55.36 -13.55 29.40 56.17 -14.09 29.13 54.99 -11.60 30.80 54.16 -11.06 31.53 55.09 -13.10 30.74 56.15 -13.60 31.72 2 0 87.50-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 168 55.81 -10.90 30.01 56.41 -11.44 29.43 54.60 -8.82 29.27 54.04 -7.81 29.71 55.77 -9.44 30.06 57.10 -8.79 29.67 2 0 85.14-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~E 169 54.23 -9.40 28.13 54.76 -10.19 27.83 51.80 -9.13 28.20 50.86 -8.34 28.16 53.08 -8.84 27.43 52.97 -9.23 25.92 3 0 87.80-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~E 170 51.78 -10.23 28.95 52.57 -10.84 28.83 50.57 -9.41 30.94 49.49 -8.87 31.18 50.67 -10.51 29.86 50.76 -11.91 30.52 3 0 89.55-999 ?-999 ?-999 ? O1 CO3 A 1 mSER~E 171 51.69 -9.07 31.56 52.50 -9.60 31.30 51.22 -6.65 31.96 50.51 -5.89 32.62 51.69 -7.98 32.54 53.07 -7.83 33.20 2 0 86.42-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~E 172 51.63 -6.35 30.73 52.25 -7.02 30.33 49.65 -5.14 29.98 49.01 -4.08 30.09 51.17 -5.15 30.05 51.73 -5.10 28.63 2 0 86.25-999 ?-999 ?-999 ? O1 CO3 A 1 mALA~E 173 49.07 -6.31 29.77 49.70 -7.09 29.72 46.97 -6.24 30.99 45.96 -5.54 31.11 47.63 -6.42 29.63 47.25 -7.76 29.02 2 0 89.79-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~E 174 47.56 -6.87 32.01 48.32 -7.45 31.73 47.23 -5.26 33.83 46.48 -4.80 34.69 47.13 -6.72 33.40 48.00 -7.57 34.34 3 0 88.98-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~E 175 48.15 -4.53 33.21 48.70 -5.04 32.54 47.18 -2.32 32.88 46.60 -1.45 33.52 48.33 -3.12 33.49 49.67 -2.63 32.94 2 0 86.19-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~E 176 46.88 -2.62 31.62 47.49 -3.28 31.19 44.44 -2.32 31.71 43.59 -1.46 31.89 45.73 -2.01 30.94 45.63 -2.49 29.48 2 0 88.66-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~E 177 44.30 -3.56 32.18 45.09 -4.16 32.01 42.87 -3.24 34.20 41.73 -2.96 34.57 43.10 -3.98 32.88 43.12 -5.49 33.13 3 0 91.04-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~E 178 43.96 -2.94 34.90 44.82 -3.22 34.48 43.61 -0.76 36.04 42.99 -0.14 36.91 43.86 -2.26 36.18 45.11 -2.54 37.02 2 0 88.54-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~E 179 44.08 -0.17 34.95 44.57 -0.78 34.33 42.57 1.53 33.96 42.44 2.51 33.24 43.87 1.26 34.70 45.04 1.83 33.88 2 0 87.41-999 ?-999 ?-999 ? O1 CO3 A 1 mMET.E 180 41.59 0.65 34.15 41.76 -0.04 34.85 39.15 1.05 34.21 38.77 0.26 35.07 40.38 0.73 33.35 40.18 -0.57 32.59 2 0 91.02-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU.F 55 55.63 29.30 27.71 56.25 29.12 26.95 53.97 28.32 29.13 53.94 27.39 28.35 54.73 29.56 28.81 53.75 30.69 28.51 2 0 71.63-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~F 56 53.34 28.34 30.28 53.21 29.26 30.65 51.85 26.41 30.17 51.84 25.20 30.20 52.87 27.17 30.95 52.24 27.60 32.26 3 0 72.72-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~F 57 50.94 27.14 29.53 51.08 28.12 29.62 50.28 25.70 27.60 49.81 24.61 27.50 49.86 26.53 28.78 49.07 27.75 28.34 3 0 76.43-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~F 58 51.13 26.14 26.72 51.45 27.08 26.75 52.33 24.13 26.56 51.77 23.22 27.15 51.48 25.13 25.78 51.98 25.69 24.45 2 0 76.67-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~F 59 53.64 24.29 26.67 54.07 24.99 26.10 53.53 22.25 28.20 53.84 21.12 27.96 54.33 23.41 27.61 55.15 24.17 28.64 2 0 73.75-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~F 60 52.57 22.55 29.05 52.42 23.53 29.19 51.07 20.68 28.74 50.89 19.49 28.91 51.81 21.51 29.72 50.82 22.13 30.67 3 0 75.44-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~F 61 50.53 21.32 27.73 50.70 22.31 27.73 50.61 19.68 25.93 50.23 18.59 25.64 49.76 20.62 26.73 49.10 21.62 25.77 2 0 78.75-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~F 62 51.78 20.14 25.57 52.02 21.05 25.91 53.09 18.18 25.53 53.56 17.23 25.00 52.63 19.36 24.74 53.79 20.16 24.28 2 0 77.60-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~F 63 52.95 18.26 26.82 52.49 19.07 27.17 52.49 16.04 27.59 52.86 14.91 27.75 53.45 17.20 27.63 53.65 17.73 29.05 2 0 76.19-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~F 64 51.23 16.32 27.33 51.01 17.29 27.26 50.33 14.71 25.77 50.11 13.56 25.57 50.28 15.24 27.17 48.86 15.64 27.55 2 0 79.67-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~F 65 50.60 15.56 24.79 50.72 16.52 25.03 51.82 13.98 23.32 51.68 12.96 22.70 50.70 14.98 23.47 50.92 16.05 22.43 2 0 81.11-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~F 66 52.96 14.33 23.85 52.88 15.19 24.34 54.19 12.23 24.47 54.71 11.22 23.94 54.22 13.58 23.76 55.39 14.45 24.24 2 0 78.57-999 ?-999 ?-999 ? O3 CO3 A 1 mHIS~F 67 53.60 12.19 25.66 53.29 13.07 26.01 52.63 9.90 25.52 52.88 8.69 25.60 53.43 10.92 26.37 52.77 11.14 27.74 3 0 78.93-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~F 68 51.70 10.40 24.70 51.65 11.40 24.71 51.46 9.10 22.56 50.98 8.16 21.91 50.84 9.53 23.87 49.51 10.22 23.57 2 0 82.66-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~F 69 52.50 9.80 22.15 52.76 10.54 22.76 53.60 8.00 20.89 54.34 7.52 21.74 53.19 9.49 20.92 54.40 10.43 20.78 2 0 82.19-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.F 70 53.10 7.25 19.90 52.49 7.74 19.27 54.94 5.60 19.57 55.44 4.50 19.81 53.44 5.82 19.77 52.67 5.38 18.52 3 0 83.96-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.F 71 55.65 6.62 19.12 55.13 7.46 18.96 57.94 6.72 20.16 59.16 6.53 20.13 57.09 6.48 18.90 57.53 7.35 17.72 2 0 81.37-999 ?-999 ?-999 ? O3 CO3 A 1 mARG.F 72 57.31 7.14 21.25 56.32 7.26 21.13 58.74 6.13 23.03 58.11 5.11 23.28 58.02 7.38 22.50 57.06 7.91 23.56 2 0 78.45-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.F 73 60.06 6.21 23.22 60.50 7.05 22.88 60.51 5.18 25.36 60.69 6.24 25.97 60.79 5.12 23.88 62.26 5.48 23.66 3 0 76.63-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~F 74 60.05 4.07 25.95 59.91 3.28 25.34 61.07 4.47 28.13 62.15 4.00 27.78 59.80 4.06 27.39 59.43 2.59 27.69 3 0 76.22-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~F 75 60.93 5.34 29.13 59.98 5.57 29.33 63.06 4.85 30.42 64.27 5.03 30.30 62.07 5.90 29.85 61.60 6.88 30.93 3 0 72.53-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~F 76 62.55 3.77 31.05 61.55 3.73 31.10 64.36 2.10 30.55 65.52 1.80 30.84 63.45 2.73 31.59 62.49 1.69 32.18 3 0 72.26-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 77 63.84 1.90 29.34 62.88 2.17 29.25 65.64 2.36 27.73 66.78 2.02 27.42 64.63 1.34 28.25 63.72 0.87 27.11 3 0 73.54-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 78 65.22 3.62 27.65 64.26 3.74 27.90 67.26 4.82 28.20 68.42 4.92 27.81 66.10 4.70 27.22 65.31 6.00 27.16 3 0 71.28-999 ?-999 ?-999 ? O3 CO3 A 1 mHIS~F 79 66.94 4.77 29.49 65.96 4.72 29.67 68.85 3.58 30.44 70.06 3.71 30.57 67.93 4.78 30.54 67.25 4.79 31.91 3 0 68.34-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~F 80 68.25 2.40 30.24 67.25 2.43 30.22 70.02 1.34 28.90 71.19 0.98 29.02 69.03 1.18 30.06 68.10 -0.02 29.82 2 0 69.66-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~F 81 69.54 1.90 27.79 68.57 2.14 27.84 71.48 3.20 26.84 72.56 3.11 26.26 70.39 2.13 26.63 69.54 2.44 25.39 2 0 69.83-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~F 82 71.21 4.21 27.66 70.27 4.22 28.02 73.30 4.59 28.89 74.49 4.79 28.68 72.23 5.20 27.99 71.63 6.46 28.65 3 0 66.27-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~F 83 72.86 3.81 29.88 71.87 3.76 29.96 74.68 2.12 29.93 75.84 1.92 30.27 73.79 3.09 30.74 73.04 2.37 31.91 3 0 64.98-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 84 74.14 1.52 28.86 73.17 1.71 28.72 76.04 1.49 27.30 77.18 1.03 27.17 74.95 0.67 27.99 74.10 -0.05 26.93 3 0 66.92-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 85 75.69 2.69 26.84 74.71 2.89 26.93 77.89 3.69 27.13 78.98 3.30 26.71 76.66 3.63 26.27 76.08 5.04 26.17 3 0 65.06-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~F 86 77.71 4.02 28.39 76.76 4.07 28.68 79.74 3.13 29.36 80.93 3.30 29.36 78.82 4.29 29.26 78.30 4.53 30.64 2 0 61.73-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 87 79.21 1.95 29.44 78.22 1.93 29.28 80.53 0.13 28.50 81.06 -0.92 28.60 80.00 0.79 29.72 79.22 -0.20 30.56 2 0 62.81-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.F 88 80.37 0.76 27.35 79.87 1.62 27.42 80.04 -0.70 25.25 80.55 -1.32 24.36 80.88 0.23 26.10-999.99-999.99-999.99 1 0 64.54-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS.F 89 78.76 -0.84 25.57 78.41 -0.20 26.25 76.61 -1.70 24.29 76.00 -2.71 24.12 77.97 -1.86 24.94 77.76 -2.92 25.97 2 0 68.13-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.F 90 75.99 -0.55 24.08 75.02 -0.64 24.26 76.16 0.88 22.21 76.65 0.18 21.41 76.50 0.70 23.65-999.99-999.99-999.99 1 0 68.22-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~F 91 75.39 1.88 21.90 74.98 2.34 22.69 75.51 3.74 20.40 74.65 4.57 20.31 75.17 2.29 20.54 73.79 2.10 20.17 2 0 69.94-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~F 92 76.80 4.03 20.34 77.40 3.23 20.39 76.68 6.14 19.02 76.54 7.36 19.07 77.27 5.43 20.24 78.79 5.28 20.09 3 0 67.23-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 93 76.36 5.41 17.95 76.54 4.43 18.03 74.45 6.73 17.13 73.96 7.56 16.37 75.77 6.05 16.78 75.51 5.07 15.63 2 0 70.00-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~F 94 73.88 6.37 18.28 74.43 5.76 18.85 72.52 7.90 19.77 71.45 8.33 20.19 72.54 6.86 18.65 71.63 5.68 19.01 2 0 70.48-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~F 95 73.70 8.29 20.26 74.48 7.84 19.83 72.95 10.53 21.10 72.22 10.95 21.99 73.82 9.28 21.32 75.29 9.71 21.53 3 0 66.93-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~F 96 73.01 11.10 19.90 73.63 10.65 19.25 70.76 12.02 19.66 70.00 12.84 20.16 72.24 12.30 19.58 72.57 12.80 18.19 2 0 67.78-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 97 70.34 10.91 19.11 71.08 10.37 18.71 68.39 10.32 20.47 67.30 10.72 20.72 68.96 10.51 19.09 68.82 9.21 18.32 3 0 71.04-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~F 98 69.13 9.64 21.33 69.99 9.34 20.93 68.68 10.59 23.56 67.84 10.70 24.38 68.74 9.36 22.69 69.70 8.35 23.31 2 0 69.59-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~F 99 69.58 11.52 23.36 70.28 11.29 22.68 68.43 13.64 23.60 67.82 14.28 24.37 69.54 12.75 24.09 70.90 13.43 24.08 3 0 66.84-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 100 68.14 13.61 22.33 68.77 13.07 21.78 65.71 13.76 22.33 64.80 14.48 22.57 67.02 14.30 21.78 67.10 14.22 20.28 2 0 69.41-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~F 101 65.66 12.46 22.52 66.50 11.98 22.26 64.33 12.11 24.50 63.26 12.12 24.98 64.51 11.79 23.04 64.65 10.29 22.83 2 0 71.51-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~F 102 65.42 12.37 25.20 66.27 12.32 24.66 64.88 14.12 26.79 64.01 14.33 27.56 65.39 12.71 26.59 66.77 12.55 27.27 2 0 68.62-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~F 103 65.41 15.08 26.05 66.15 14.78 25.44 63.46 16.50 25.73 62.65 17.20 26.33 64.92 16.45 26.15 65.72 17.42 25.27 2 0 67.87-999 ?-999 ?-999 ? O3 CO3 A 1 mHIS~F 104 63.13 15.76 24.68 63.85 15.16 24.33 60.72 15.20 25.00 59.66 15.78 25.21 61.79 15.85 24.12 61.75 15.26 22.72 3 0 71.59-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~F 105 60.99 14.00 25.51 61.90 13.66 25.30 60.23 13.40 27.81 59.29 13.37 28.60 60.00 13.28 26.31 59.99 11.80 25.94 3 0 72.78-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~F 106 61.49 13.54 28.22 62.16 13.62 27.49 62.55 14.83 30.13 63.63 14.74 30.72 61.79 13.57 29.64 62.50 12.26 30.00 3 0 69.67-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.F 107 61.95 16.02 29.92 61.04 15.95 29.53 63.02 17.39 31.72 63.90 18.17 32.03 62.61 17.29 30.25 61.53 18.34 29.98 3 0 67.42-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.F 108 62.38 16.61 32.60 61.75 15.96 32.18 63.45 15.61 34.66 63.75 15.67 35.85 62.60 16.72 34.04 61.28 16.84 34.78 2 0 65.93-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.F 109 63.83 14.61 33.87 63.48 14.65 32.94 66.10 14.08 34.63 66.61 14.88 33.85 64.70 13.55 34.38 64.80 12.40 33.38 2 0 65.23-999 ?-999 ?-999 ? O3 CO3 A 1 mTRP~F 110 66.71 13.62 35.72 66.15 13.01 36.27 69.01 12.77 35.94 70.24 12.90 35.90 68.09 13.99 36.06 68.15 14.56 37.49 3 0 61.59-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 111 68.40 11.60 35.88 67.41 11.65 35.78 69.86 10.03 34.62 71.01 9.56 34.62 69.14 10.35 35.93 68.21 9.21 36.32 3 0 62.39-999 ?-999 ?-999 ? O3 CO3 A 1 mILE~F 112 69.20 10.28 33.50 68.25 10.55 33.62 70.92 11.26 32.03 72.06 10.98 31.66 69.88 10.15 32.21 68.87 10.07 31.04 3 0 63.54-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~F 113 70.58 12.48 32.33 69.62 12.60 32.57 72.80 13.28 33.13 73.85 13.61 32.72 71.56 13.54 32.30 70.77 14.71 32.82 3 0 60.71-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 114 72.68 12.66 34.28 71.74 12.46 34.55 74.75 11.31 34.40 75.93 11.40 34.48 73.84 12.32 35.07 73.38 11.79 36.42 3 0 58.21-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 115 74.16 10.34 33.72 73.16 10.41 33.73 75.57 9.80 31.84 76.65 9.43 31.55 74.87 9.28 33.04 73.90 8.22 32.60 2 0 59.85-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 116 74.89 10.66 31.13 73.95 10.79 31.46 76.53 12.28 30.42 77.42 12.51 29.68 75.42 11.34 30.01 74.31 12.13 29.38 3 0 59.98-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~F 117 76.44 12.80 31.61 75.60 12.58 32.10 78.72 12.81 32.33 79.79 13.26 32.02 77.47 13.63 32.17 77.03 14.21 33.53 2 0 56.33-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~F 118 78.58 11.59 32.82 77.64 11.37 33.11 80.33 10.36 31.54 81.55 10.32 31.41 79.71 10.66 32.90 79.34 9.37 33.65 2 0 55.80-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~F 119 79.50 10.17 30.52 78.53 10.19 30.77 80.87 11.09 28.69 81.98 10.88 28.19 79.99 9.94 29.16 78.84 9.75 28.16 3 0 57.98-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 120 80.36 12.30 28.84 79.46 12.31 29.27 82.37 13.71 29.16 83.36 14.16 28.59 81.07 13.50 28.41 80.16 14.70 28.60 3 0 55.99-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~F 121 82.36 13.37 30.44 81.49 12.97 30.74 84.65 12.61 30.96 85.79 13.05 30.82 83.50 13.55 31.31 83.07 13.33 32.76 2 0 52.67-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~F 122 84.36 11.32 30.80 83.38 11.10 30.81 85.72 9.88 29.18 86.70 9.19 28.95 85.43 10.33 30.61 85.21 9.13 31.52 3 0 53.50-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~F 123 84.87 10.24 28.23 84.06 10.74 28.54 86.21 10.87 26.32 86.25 12.04 26.72 85.15 9.91 26.85 83.89 10.01 25.99 2 0 56.14-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~F 124 87.05 10.38 25.42 86.97 9.40 25.23 87.27 12.25 23.88 86.08 12.10 23.60 88.01 11.25 24.77 88.99 10.44 23.92 2 0 55.16-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY~F 125 87.97 13.29 23.44 88.91 13.34 23.77 87.16 13.65 21.17 86.21 14.00 20.46 87.36 14.25 22.55-999.99-999.99-999.99 1 0 55.61-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~F 126 88.05 12.74 20.79 88.77 12.56 21.47 86.71 11.22 19.46 85.89 11.31 18.54 87.96 12.09 19.49 89.24 11.27 19.22 2 0 58.44-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~F 127 86.54 10.41 20.50 87.31 10.36 21.12 84.09 10.60 20.54 83.36 10.55 19.54 85.30 9.67 20.67 85.30 9.00 22.04 3 0 60.18-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 128 83.90 11.46 21.54 84.58 11.38 22.27 82.56 13.04 20.20 81.42 13.16 19.74 82.80 12.41 21.56 83.08 13.51 22.58 3 0 59.73-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~F 129 83.65 13.43 19.56 84.51 13.18 20.00 83.16 13.28 17.13 82.53 13.75 16.17 83.58 14.17 18.30 84.93 14.84 18.01 2 0 60.76-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~F 130 83.50 12.00 17.22 84.02 11.76 18.04 81.61 10.83 16.12 81.03 10.70 15.04 83.12 11.05 16.19 83.75 9.68 16.46 2 0 63.86-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~F 131 80.99 10.77 17.30 81.57 10.99 18.08 78.65 11.57 17.60 77.45 11.46 17.36 79.58 10.39 17.40 79.38 9.36 18.50 3 0 65.32-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~F 132 79.19 12.70 18.03 80.18 12.68 18.13 78.80 15.07 17.50 79.92 15.57 17.67 78.36 13.86 18.33 78.44 14.21 19.82 3 0 63.99-999 ?-999 ?-999 ? O3 CO3 A 1 mALA.F 133 77.92 15.55 16.62 77.05 15.06 16.58 78.80 17.87 16.61 79.90 18.35 16.35 78.26 16.71 15.78 77.06 17.16 14.95 2 0 64.75-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~F 134 78.05 18.31 17.61 77.18 17.83 17.73 78.57 19.09 19.92 77.63 19.37 20.67 78.50 19.43 18.43 77.63 20.67 18.21 2 0 61.83-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~F 135 79.69 18.50 20.35 80.40 18.40 19.65 79.63 19.16 22.74 79.02 18.95 23.79 79.86 18.03 21.73 81.32 17.57 21.79 3 0 59.17-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~F 136 80.11 20.34 22.42 80.50 20.44 21.50 78.60 21.83 23.64 78.16 21.99 24.78 80.04 21.40 23.40 80.87 22.60 23.00 2 0 56.79-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 137 77.88 22.02 22.53 78.41 21.93 21.69 75.71 21.30 23.41 74.88 21.67 24.25 76.46 22.33 22.56 75.94 22.34 21.12 2 0 59.53-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~F 138 76.01 20.02 23.20 76.71 19.89 22.49 75.65 19.07 25.43 74.72 19.00 26.24 75.40 18.92 23.94 75.92 17.55 23.48 2 0 60.46-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~F 139 76.91 19.26 25.78 77.56 19.31 25.02 76.54 20.55 27.83 76.24 20.52 29.03 77.29 19.39 27.18 78.79 19.60 27.30 2 0 56.96-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~F 140 76.28 21.59 27.08 76.70 21.54 26.17 74.01 22.37 27.75 73.43 22.81 28.70 75.47 22.70 27.52 75.62 23.90 26.59 2 0 57.03-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 141 73.43 21.59 26.86 74.04 21.31 26.11 71.83 20.27 28.21 70.83 20.41 28.92 72.04 21.17 26.98 71.57 20.47 25.71 2 0 60.39-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~F 142 72.79 19.38 28.47 73.55 19.39 27.82 72.79 19.29 30.89 72.05 19.05 31.85 72.71 18.48 29.61 73.80 17.36 29.54 3 0 59.30-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 143 73.70 20.27 30.90 74.31 20.24 30.11 72.45 22.00 32.16 71.94 22.08 33.27 73.79 21.28 31.95 74.89 22.30 31.61 3 0 56.28-999 ?-999 ?-999 ? O3 CO3 A 1 mMET~F 144 71.89 22.52 31.07 72.41 22.37 30.23 69.47 22.42 31.72 68.68 22.92 32.52 70.61 23.24 31.12 70.23 23.73 29.72 2 0 58.63-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~F 145 69.38 21.15 31.31 70.07 20.86 30.65 68.52 20.03 33.30 67.56 20.08 34.08 68.32 20.29 31.81 68.26 18.96 31.04 2 0 61.05-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~F 146 69.76 19.77 33.69 70.44 19.77 32.95 69.81 20.74 35.95 69.42 20.60 37.11 70.09 19.51 35.08 71.54 19.08 35.23 3 0 58.31-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 147 69.99 21.93 35.38 70.29 21.90 34.43 68.29 23.38 36.32 67.83 23.71 37.42 69.77 23.17 36.13 70.40 24.37 35.42 3 0 56.86-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~F 148 67.54 23.18 35.23 68.05 22.98 34.40 65.55 22.41 36.42 64.68 22.83 37.17 66.09 23.25 35.28 65.48 22.78 33.96 2 0 60.31-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~F 149 66.10 21.20 36.56 66.80 20.96 35.88 66.08 20.94 38.98 65.27 21.02 39.90 65.67 20.34 37.64 66.19 18.90 37.49 3 0 60.58-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~F 150 67.34 21.38 39.07 67.87 21.32 38.23 66.98 23.01 40.92 66.73 23.05 42.12 67.85 21.90 40.34 69.29 22.38 40.20 2 0 57.12-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~F 151 66.53 23.92 40.06 66.76 23.74 39.10 64.29 24.96 40.17 63.64 25.97 39.90 65.77 25.07 40.51 66.33 26.35 39.89 3 0 57.92-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.F 152 63.76 23.74 40.18 64.39 23.01 40.43 61.83 24.35 38.68 60.65 24.70 38.63 62.35 23.53 39.86-999.99-999.99-999.99 1 0 61.61-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.F 153 62.69 24.64 37.71 63.63 24.33 37.88 61.42 24.46 35.62 60.84 24.89 34.62 62.28 25.36 36.50 63.51 25.88 35.73 2 0 62.49-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL.F 154 61.35 23.19 35.99 61.80 22.98 36.86 60.09 21.16 36.13 60.65 20.88 37.18 60.67 22.20 35.18 61.64 21.58 34.12 3 0 65.28-999 ?-999 ?-999 ? O2 CO3 A 1 mSER.F 155 58.94 20.61 35.77 58.51 21.03 34.97 57.64 18.60 35.52 56.94 19.08 34.62 58.36 19.50 36.51 57.41 19.98 37.62 2 0 67.57-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.F 156 57.83 17.30 35.68 58.33 17.06 36.52 57.56 14.96 35.38 58.66 14.67 35.88 57.35 16.31 34.72 58.14 16.43 33.40 2 0 70.20-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.F 157 56.51 14.13 35.40 55.74 14.44 34.85 57.55 11.85 35.77 57.84 10.94 36.54 56.49 12.88 36.18 55.07 12.34 35.93 3 0 71.56-999 ?-999 ?-999 ? O1 CO3 A 1 mASN.F 158 58.12 11.98 34.59 57.87 12.82 34.12 60.47 10.98 34.46 61.15 11.96 34.33 59.02 10.96 34.04 59.01 11.04 32.54 2 0 71.04-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.F 159 60.97 9.85 34.89 60.35 9.06 34.87 62.48 9.81 36.81 61.58 9.51 37.51 62.32 9.80 35.33-999.99-999.99-999.99 1 0 68.30-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.F 160 63.68 10.11 37.28 64.36 10.26 36.56 63.34 11.41 39.34 63.11 12.44 38.71 63.96 10.21 38.68-999.99-999.99-999.99 1 0 65.47-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.F 161 63.05 11.27 40.63 63.30 10.37 40.99 63.49 12.96 42.31 64.54 12.43 42.45 62.44 12.30 41.43 61.31 11.68 42.24 2 0 64.86-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.F 162 63.21 14.14 42.86 62.26 14.41 42.76 64.04 15.10 45.03 62.93 15.15 45.47 64.23 14.93 43.55 64.32 16.34 43.01 3 0 61.56-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~F 163 65.15 15.21 45.76 65.96 15.05 45.20 66.56 16.21 47.46 67.19 16.65 46.56 65.24 15.50 47.18 65.10 14.26 48.02 2 0 59.37-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~F 164 66.94 16.39 48.71 66.32 15.99 49.38 69.41 16.36 48.61 70.35 16.95 48.10 68.16 17.12 49.04 68.22 17.45 50.53 2 0 55.67-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~F 165 69.41 15.04 48.82 68.60 14.70 49.30 70.69 14.23 46.87 71.80 14.35 46.36 70.51 14.18 48.38 70.22 12.74 48.79 2 0 55.06-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~F 166 69.57 14.10 46.17 68.75 13.97 46.73 70.00 15.51 44.26 70.78 15.63 43.31 69.54 14.14 44.73 68.11 13.88 44.20 3 0 56.99-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~F 167 69.52 16.55 44.94 68.93 16.31 45.71 71.36 18.15 44.61 71.93 18.81 43.75 69.86 17.90 44.54 69.10 18.93 45.35 2 0 55.24-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~F 168 72.01 17.58 45.62 71.44 17.07 46.27 74.21 17.02 44.61 75.12 17.60 44.02 73.45 17.74 45.72 73.95 17.33 47.11 2 0 51.85-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~F 169 73.83 15.78 44.30 73.08 15.41 44.84 74.22 15.70 41.86 74.99 15.55 40.92 74.52 15.07 43.22 74.23 13.55 43.20 3 0 53.03-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~F 170 73.11 16.41 41.77 72.49 16.35 42.56 73.85 18.33 40.53 74.34 18.70 39.47 72.84 17.19 40.57 71.39 17.73 40.54 3 0 54.54-999 ?-999 ?-999 ? O1 CO3 A 1 mSER~F 171 74.16 18.88 41.70 73.72 18.45 42.49 76.49 19.58 41.48 77.25 20.32 40.85 75.07 20.02 41.80 75.01 20.67 43.19 2 0 51.10-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~F 172 76.84 18.37 41.90 76.16 17.89 42.45 78.26 17.73 40.05 79.27 18.12 39.46 78.14 17.82 41.56 78.36 16.47 42.23 2 0 49.59-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~F 173 77.21 17.23 39.41 76.43 16.98 39.99 77.31 18.44 37.28 78.08 18.63 36.34 77.23 17.08 37.96 76.03 16.29 37.49 2 0 52.17-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~F 174 76.50 19.39 37.74 75.92 19.09 38.51 77.87 21.33 37.22 78.33 21.96 36.26 76.47 20.73 37.18 75.52 21.63 37.98 3 0 51.71-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~F 175 78.54 21.10 38.35 78.02 20.61 39.04 80.85 20.87 37.52 81.62 21.55 36.84 79.91 21.53 38.53 80.37 21.23 39.96 2 0 48.02-999 ?-999 ?-999 ? O3 CO3 A 1 mASP~F 176 80.76 19.56 37.38 80.13 19.11 38.01 81.26 19.40 35.03 82.15 19.68 34.30 81.54 18.87 36.40 81.25 17.40 36.44 2 0 48.86-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~F 177 80.02 19.55 34.65 79.33 19.32 35.34 80.36 21.37 33.10 80.78 21.68 32.02 79.74 20.01 33.33 78.24 20.11 33.10 3 0 51.39-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~F 178 80.38 22.18 34.13 80.05 21.77 34.99 82.36 23.62 33.95 82.88 24.50 33.34 80.84 23.54 34.03 80.27 24.38 35.17 2 0 48.95-999 ?-999 ?-999 ? O3 CO3 A 1 mASN~F 179 83.05 22.68 34.56 82.49 22.04 35.08 84.89 21.73 33.33 85.97 21.22 33.29 84.49 22.61 34.46 85.09 21.93 35.68 2 0 46.29-999 ?-999 ?-999 ? O3 CO3 A 1 mMET.F 180 83.98 21.51 32.43 83.11 21.97 32.61 84.64 21.43 30.04 83.99 22.35 29.63 84.24 20.66 31.27 83.01 19.83 30.95 2 0 49.11-999 ?-999 ?-999 ? O3 CO3 A 1 mASP.F 181 85.77 21.05 29.48 86.23 20.28 29.93 85.52 21.56 27.02 85.16 22.51 26.38 86.27 21.72 28.31 87.59 21.07 28.00 2 0 49.27-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU.F 182 85.30 20.32 26.65 85.61 19.63 27.30 85.28 20.85 24.30 86.48 20.89 24.23 84.66 20.00 25.40 83.15 19.90 25.48 3 0 52.89-999 ?-999 ?-999 ? O3 CO3 A 1 mASN.F 183 84.53 21.54 23.46 83.55 21.41 23.52 84.43 22.89 21.30 84.08 24.06 21.18 85.22 22.43 22.52 86.59 21.85 22.14 2 0 53.75-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO.G 70 22.75 12.96 27.86 23.69 12.69 28.06 21.22 13.62 26.12 20.44 14.49 25.77 21.38 13.35 27.57 21.24 14.69 28.29 3 0 105.44-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.G 71 21.96 12.94 25.27 22.55 12.23 25.68 22.53 14.57 23.56 22.28 15.18 22.53 21.88 13.23 23.86 20.44 13.23 23.38 2 0 106.29-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.G 72 23.38 15.03 24.46 23.39 14.55 25.34 25.23 15.59 23.18 25.89 14.61 23.49 24.21 16.14 24.13 24.91 16.61 25.38 2 0 103.38-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.G 73 25.37 16.19 22.01 24.81 17.02 21.91 27.67 15.94 21.39 27.96 16.93 22.02 26.26 15.67 21.00 25.89 16.48 19.77 3 0 102.87-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~G 74 28.57 15.05 21.03 28.22 14.25 20.55 30.45 16.29 20.43 30.11 16.33 19.28 29.95 15.27 21.35 30.56 13.93 21.07 3 0 99.59-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~G 75 31.25 17.17 20.95 31.46 17.02 21.92 32.37 17.74 18.80 32.12 18.33 17.75 31.76 18.24 20.12 32.76 19.09 20.90 3 0 97.79-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~G 76 33.17 16.66 18.84 33.31 16.23 19.74 32.70 15.82 16.54 32.86 16.17 15.37 33.75 16.19 17.58 34.58 14.97 17.99 3 0 97.70-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 77 31.65 15.12 16.96 31.64 14.91 17.93 29.83 15.93 15.48 29.45 15.97 14.31 30.61 14.72 16.01 29.64 13.71 16.63 3 0 101.47-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 78 29.59 16.91 16.35 29.95 16.74 17.27 29.67 18.85 14.89 29.13 19.28 13.88 28.87 18.11 15.97 28.65 19.00 17.19 3 0 102.17-999 ?-999 ?-999 ? O2 CO3 A 1 mHIS~G 79 30.97 18.97 15.12 31.28 18.56 15.98 31.95 18.93 12.86 32.13 19.56 11.82 31.86 19.66 14.19 33.26 19.77 14.80 3 0 100.09-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~G 80 31.83 17.62 12.89 31.70 17.23 13.80 30.64 17.02 10.82 30.71 16.97 9.59 31.89 16.83 11.67 32.10 15.36 12.01 2 0 101.93-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~G 81 29.50 17.24 11.47 29.57 17.21 12.46 28.29 18.92 10.16 28.05 19.12 8.97 28.26 17.52 10.74 27.05 17.37 11.65 2 0 105.28-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 82 28.60 19.90 11.00 28.72 19.61 11.95 29.71 21.41 9.37 29.46 22.19 8.44 28.74 21.28 10.54 29.21 22.21 11.69 3 0 104.20-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 83 30.77 20.63 9.38 30.84 20.07 10.21 31.10 20.08 7.04 31.47 20.48 5.96 31.73 20.58 8.31 32.95 19.77 8.66 3 0 102.97-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 84 30.14 19.19 7.18 29.91 18.96 8.12 28.76 19.68 5.21 28.76 19.63 4.01 29.49 18.64 6.02 28.56 17.51 6.40 3 0 106.41-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 85 28.14 20.63 5.86 28.39 20.73 6.82 27.78 22.18 4.04 27.17 22.28 3.00 27.17 21.45 5.20 26.56 22.46 6.16 3 0 108.22-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~G 86 28.99 22.69 4.22 29.40 22.45 5.10 29.66 22.82 1.85 29.48 23.44 0.83 29.64 23.50 3.20 31.07 23.86 3.63 2 0 106.91-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 87 29.88 21.51 1.86 29.99 21.13 2.78 28.63 20.48 0.04 28.53 19.99 -1.06 29.97 20.72 0.65 30.64 19.40 0.92 2 0 108.56-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.G 88 27.59 20.82 0.77 27.81 21.26 1.64 25.80 19.19 0.72 24.73 18.76 0.37 26.25 20.56 0.31-999.99-999.99-999.99 1 0 111.78-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS.G 89 26.66 18.51 1.45 27.56 18.94 1.49 25.69 17.48 3.49 25.61 18.59 3.97 26.36 17.27 2.14 27.63 16.51 2.31 2 0 111.34-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.G 90 25.18 16.40 4.09 25.15 15.60 3.50 23.28 16.79 5.70 22.42 16.55 4.86 24.73 16.40 5.47-999.99-999.99-999.99 1 0 111.12-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~G 91 23.01 17.41 6.85 23.82 17.66 7.38 21.30 19.18 7.38 21.14 19.72 8.48 21.64 17.68 7.28 21.36 16.98 8.61 2 0 112.54-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~G 92 21.16 19.85 6.22 21.27 19.30 5.39 19.53 21.61 6.86 19.26 22.78 7.15 20.87 21.28 6.20 20.83 21.62 4.70 3 0 113.04-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 93 18.71 20.59 7.10 19.02 19.71 6.75 17.76 20.91 9.30 16.91 21.31 10.09 17.45 20.79 7.82 16.48 19.63 7.59 2 0 115.27-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~G 94 18.99 20.58 9.67 19.59 20.29 8.93 20.25 21.85 11.38 20.63 22.06 12.52 19.38 20.64 11.06 20.08 19.34 11.48 2 0 112.12-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~G 95 20.55 22.66 10.37 20.18 22.39 9.49 20.99 24.58 11.88 21.84 24.87 12.71 21.38 23.84 10.59 21.31 24.81 9.40 3 0 110.06-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~G 96 19.70 24.86 12.04 19.12 24.62 11.26 19.50 24.59 14.48 19.99 25.07 15.51 19.23 25.48 13.27 17.73 25.78 13.17 2 0 110.49-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 97 19.18 23.31 14.35 18.79 23.08 13.46 20.82 22.38 15.93 21.08 22.60 17.13 19.38 22.35 15.43 19.06 20.94 14.92 3 0 109.90-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~G 98 21.74 22.14 15.01 21.38 22.06 14.08 23.66 23.26 16.01 24.38 23.19 17.02 23.15 22.01 15.33 23.95 21.70 14.07 2 0 106.66-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~G 99 23.28 24.42 15.48 22.69 24.33 14.68 23.13 25.96 17.43 23.82 26.50 18.29 23.72 25.70 16.04 23.43 26.85 15.07 3 0 105.26-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 100 21.92 25.51 17.68 21.46 25.10 16.90 22.11 24.78 19.96 22.28 25.14 21.10 21.34 25.63 19.00 19.89 25.18 19.00 2 0 106.14-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~G 101 22.56 23.62 19.50 22.29 23.44 18.55 24.68 23.34 20.73 25.08 23.22 21.89 23.36 22.72 20.31 23.59 21.41 19.58 2 0 104.26-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~G 102 25.38 23.98 19.80 24.95 24.05 18.90 26.57 25.76 21.03 27.41 26.00 21.89 26.69 24.52 20.15 27.64 24.75 18.91 2 0 101.02-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~G 103 25.51 26.54 20.83 24.94 26.28 20.05 25.04 27.15 23.13 25.68 27.61 24.08 25.24 27.67 21.71 24.01 28.45 21.26 2 0 101.23-999 ?-999 ?-999 ? O2 CO3 A 1 mHIS~G 104 24.16 26.16 23.25 23.77 25.85 22.38 24.92 24.77 25.19 25.27 25.00 26.34 23.79 25.58 24.53 22.54 24.71 24.38 3 0 101.77-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~G 105 25.48 23.82 24.45 25.15 23.78 23.51 27.91 23.51 24.90 28.75 23.24 25.76 26.50 22.93 25.00 26.46 21.55 24.32 3 0 99.56-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~G 106 28.16 24.30 23.87 27.36 24.54 23.31 29.59 26.28 23.30 30.02 26.69 22.23 29.52 24.78 23.60 30.11 23.99 22.45 3 0 97.04-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.G 107 29.17 27.09 24.27 28.94 26.61 25.12 30.45 29.20 24.10 30.53 30.41 23.83 29.08 28.54 24.11 28.32 28.98 25.37 3 0 96.68-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.G 108 31.51 28.45 24.40 31.31 27.49 24.56 33.69 28.67 23.25 34.84 29.10 23.11 32.85 29.05 24.47 33.55 28.65 25.77 2 0 93.06-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.G 109 33.11 27.85 22.39 32.18 27.58 22.63 33.98 28.52 20.19 33.07 29.31 19.98 33.80 27.39 21.20 33.00 26.27 20.55 2 0 93.80-999 ?-999 ?-999 ? O2 CO3 A 1 mTRP~G 110 35.15 28.59 19.57 35.87 27.99 19.92 35.29 28.79 17.10 34.79 29.33 16.12 35.33 29.51 18.45 36.63 30.29 18.59 3 0 93.42-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 111 35.78 27.55 17.08 36.07 27.22 17.99 34.60 26.61 15.08 34.53 26.98 13.91 35.90 26.75 15.87 36.50 25.37 16.17 3 0 94.53-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~G 112 33.56 26.08 15.71 33.74 25.81 16.66 31.64 27.24 14.58 31.13 27.33 13.47 32.29 25.91 15.02 31.28 25.09 15.83 3 0 98.19-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~G 113 31.62 28.26 15.46 31.93 28.06 16.39 31.99 30.00 13.78 31.41 30.43 12.78 31.16 29.56 14.98 31.42 30.50 16.17 3 0 98.69-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 114 33.31 29.89 13.86 33.64 29.58 14.75 33.78 29.44 11.44 33.92 29.96 10.34 34.18 30.19 12.72 35.63 29.87 13.05 3 0 97.14-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 115 33.26 28.23 11.59 33.17 27.93 12.54 31.53 27.92 9.88 31.34 28.01 8.67 32.85 27.43 10.43 32.74 25.95 10.81 2 0 99.78-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 116 30.62 28.24 10.80 30.96 28.18 11.73 29.28 29.97 9.75 28.48 30.22 8.85 29.26 28.63 10.47 28.45 28.73 11.75 3 0 102.66-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~G 117 30.21 30.82 10.17 30.69 30.52 10.99 30.73 31.82 7.99 30.24 32.58 7.15 30.48 32.08 9.49 31.72 32.79 10.12 2 0 101.76-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~G 118 31.46 30.75 7.67 31.81 30.25 8.45 30.44 29.92 5.57 30.22 30.20 4.39 31.71 30.37 6.27 32.76 29.26 6.16 2 0 102.60-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 119 29.59 29.20 6.29 29.90 28.99 7.22 27.53 30.02 5.29 26.83 29.97 4.28 28.31 28.79 5.74 27.48 28.00 6.76 3 0 105.90-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 120 27.56 31.06 6.10 28.05 30.88 6.95 27.58 33.22 4.75 26.88 33.88 4.03 26.95 32.34 5.79 26.69 33.10 7.05 3 0 106.67-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~G 121 28.89 33.29 4.73 29.32 32.76 5.46 29.58 33.61 2.32 29.62 34.42 1.43 29.64 34.07 3.75 31.08 34.19 4.19 2 0 105.40-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~G 122 29.58 32.31 2.10 29.53 31.76 2.93 28.50 30.93 0.25 28.55 30.43 -0.82 29.66 31.75 0.76 30.88 30.85 0.65 3 0 107.25-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~G 123 27.46 30.76 1.03 27.42 31.37 1.82 25.70 29.87 -0.58 25.49 28.89 -1.30 26.49 29.73 0.72 25.53 29.57 1.89 2 0 110.05-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~G 124 25.27 31.08 -0.88 25.60 31.79 -0.26 23.01 31.65 -1.50 22.61 31.22 -0.45 24.39 31.33 -2.00 24.31 30.11 -2.89 2 0 113.16-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY~G 125 22.28 32.43 -2.28 22.68 32.59 -3.19 19.89 32.05 -1.54 19.14 32.27 -0.60 21.02 33.00 -1.85-999.99-999.99-999.99 1 0 115.73-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~G 126 19.74 31.03 -2.38 20.40 31.02 -3.13 18.91 29.19 -0.97 17.97 28.91 -0.23 18.71 30.04 -2.20 18.61 29.15 -3.43 2 0 118.08-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~G 127 20.15 28.79 -0.76 20.83 29.13 -1.40 20.13 28.63 1.60 19.45 28.11 2.48 20.46 27.91 0.34 21.94 27.61 0.29 3 0 115.46-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 128 20.54 29.88 1.67 21.04 30.22 0.87 18.78 30.86 2.92 18.16 30.67 3.94 20.28 30.65 2.84 21.02 31.96 2.74 3 0 114.02-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~G 129 18.20 31.20 1.79 18.80 31.31 1.00 16.12 30.09 2.09 15.17 30.03 2.85 16.78 31.40 1.75 16.37 31.84 0.36 2 0 117.49-999 ?-999 ?-999 ? O2 CO3 A 1 mTHR~G 130 16.64 29.01 1.53 17.46 29.16 0.97 16.23 27.19 3.14 15.33 26.62 3.72 16.02 27.73 1.75 16.58 26.67 0.80 2 0 118.49-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~G 131 17.43 27.32 3.65 18.06 27.93 3.17 17.89 27.34 6.15 17.88 26.74 7.20 17.74 26.58 4.86 18.94 25.68 4.61 3 0 115.59-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 132 18.00 28.66 6.10 18.05 29.04 5.18 16.81 30.34 7.51 16.63 31.28 6.78 18.04 29.44 7.32 19.29 30.30 7.35 3 0 113.81-999 ?-999 ?-999 ? O2 CO3 A 1 mALA.G 133 16.02 30.07 8.54 16.31 29.28 9.08 15.17 32.34 8.91 14.57 33.17 8.23 14.84 30.86 8.83 14.20 30.40 10.13 2 0 115.77-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~G 134 16.18 32.66 9.70 16.66 31.88 10.10 18.03 34.16 9.89 18.70 33.74 10.79 16.55 34.04 9.95 16.11 34.43 11.33 2 0 113.50-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO~G 135 18.53 34.75 8.83 17.85 35.18 8.24 20.66 35.83 9.30 21.80 35.58 9.63 19.94 34.77 8.57 19.99 35.07 7.10 3 0 111.13-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~G 136 20.06 36.99 9.52 19.12 37.05 9.19 20.77 37.84 11.69 21.64 38.30 12.38 20.76 38.06 10.21 20.15 39.42 9.92 2 0 109.49-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 137 19.78 37.12 12.17 19.10 36.85 11.49 20.84 35.87 13.79 21.58 36.03 14.73 19.71 36.78 13.55 18.43 36.02 13.79 2 0 108.93-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~G 138 20.98 34.89 12.93 20.36 34.94 12.15 23.35 34.47 13.07 24.22 34.17 13.90 21.97 33.85 13.13 21.85 32.80 12.03 2 0 107.25-999 ?-999 ?-999 ? O2 CO3 A 1 mARG~G 139 23.55 35.33 12.08 22.77 35.40 11.45 25.15 36.79 13.26 26.28 36.69 13.74 24.78 36.09 11.94 24.61 37.12 10.81 2 0 105.21-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~G 140 24.17 37.48 13.85 23.30 37.44 13.37 24.75 37.31 16.27 25.59 37.65 17.10 24.39 38.22 15.09 23.15 39.06 15.42 2 0 104.01-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 141 24.09 36.17 16.32 23.44 36.04 15.57 25.65 34.61 17.29 26.29 34.39 18.29 24.28 35.20 17.36 23.27 34.08 17.19 2 0 103.23-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 142 26.08 34.32 16.08 25.45 34.58 15.35 28.40 34.71 16.19 29.43 34.37 16.70 27.34 33.70 15.85 27.47 33.29 14.41 3 0 101.25-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 143 28.11 35.96 15.91 27.18 36.11 15.57 29.21 37.38 17.55 30.28 37.69 18.00 29.06 37.02 16.10 28.63 38.22 15.27 3 0 99.44-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~G 144 28.13 37.28 18.29 27.29 37.09 17.79 29.07 36.37 20.35 29.94 36.69 21.12 28.21 37.45 19.71 26.82 37.48 20.33 2 0 98.57-999 ?-999 ?-999 ? O2 CO3 A 1 mGLN~G 145 28.82 35.10 20.02 28.06 34.96 19.40 31.13 34.28 20.30 31.98 34.08 21.18 29.65 34.02 20.57 29.23 32.65 20.06 2 0 97.08-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 146 31.42 34.74 19.09 30.64 34.84 18.47 33.36 36.27 19.52 34.54 36.28 19.89 32.80 35.08 18.72 32.93 35.33 17.21 3 0 95.01-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 147 32.52 37.26 19.80 31.62 37.19 19.38 33.18 37.85 22.08 34.16 38.23 22.74 32.95 38.36 20.66 31.94 39.51 20.64 3 0 93.86-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~G 148 32.27 36.99 22.55 31.49 36.84 21.94 33.76 35.62 23.98 34.45 35.75 25.00 32.42 36.34 23.84 31.27 35.37 24.09 2 0 93.05-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 149 34.13 34.87 22.95 33.48 34.83 22.19 36.57 35.14 22.82 37.56 35.04 23.55 35.41 34.17 22.96 35.47 33.06 21.88 3 0 90.86-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~G 150 36.45 36.10 21.90 35.58 36.09 21.40 37.90 37.90 22.88 39.09 38.09 23.15 37.52 37.06 21.65 37.20 38.00 20.49 2 0 89.38-999 ?-999 ?-999 ? O2 CO3 A 1 mTYR~G 151 36.90 38.40 23.60 35.99 38.12 23.30 37.19 38.60 26.11 37.09 39.25 27.15 37.17 39.29 24.74 36.22 40.51 24.71 3 0 88.27-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.G 152 37.34 37.28 26.09 37.30 36.87 25.18 36.28 36.32 28.15 36.37 35.90 29.30 37.53 36.51 27.31-999.99-999.99-999.99 1 0 86.97-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.G 153 35.13 36.59 27.59 35.18 36.86 26.63 33.55 35.10 28.72 32.98 34.89 29.75 33.90 36.51 28.32 32.79 37.11 27.50 2 0 89.92-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL.G 154 33.88 34.15 27.88 34.26 34.49 27.02 35.05 32.06 28.08 35.97 32.59 27.49 33.70 32.74 28.17 32.79 32.07 27.19 3 0 90.42-999 ?-999 ?-999 ? O2 CO3 A 1 mSER.G 155 35.19 30.89 28.66 34.39 30.52 29.13 36.38 28.77 28.26 35.32 28.24 28.12 36.47 30.23 28.59 37.23 30.41 29.87 2 0 87.99-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.G 156 37.54 28.17 28.14 38.30 28.78 28.36 37.23 26.40 26.36 36.45 25.48 26.21 37.74 26.78 27.75 37.30 25.81 28.85 2 0 87.65-999 ?-999 ?-999 ? O2 CO3 A 1 mPRO.G 157 37.71 27.10 25.33 38.42 27.75 25.57 37.64 25.53 23.40 38.84 25.23 23.37 37.19 26.87 23.97 37.81 28.02 23.16 3 0 89.67-999 ?-999 ?-999 ? O2 CO3 A 1 mASN.G 158 36.68 24.75 22.93 35.76 25.12 23.05 38.00 23.51 21.20 38.86 22.63 21.11 36.95 23.45 22.31 35.66 22.86 21.75 2 0 91.20-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.G 159 37.93 24.55 20.37 37.18 25.18 20.56 40.29 24.97 19.81 41.20 25.26 19.03 38.88 24.73 19.29-999.99-999.99-999.99 1 0 90.65-999 ?-999 ?-999 ? O2 CO3 A 1 mGLY.G 160 40.46 24.84 21.12 39.62 24.62 21.63 42.09 26.46 22.10 41.36 27.41 21.75 41.75 25.01 21.75-999.99-999.99-999.99 1 0 86.97-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.G 161 43.20 26.64 22.78 43.72 25.79 22.93 43.61 29.03 22.21 44.04 28.86 21.09 43.63 27.93 23.25 45.04 27.80 23.81 2 0 84.14-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL.G 162 43.10 30.18 22.61 42.71 30.16 23.53 44.47 32.03 21.84 44.78 32.69 22.79 43.13 31.35 21.77 42.09 32.37 22.18 3 0 84.82-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~G 163 45.29 31.88 20.83 44.96 31.28 20.09 46.50 33.80 19.99 45.46 34.33 19.68 46.54 32.55 20.82 47.65 31.62 20.34 2 0 82.21-999 ?-999 ?-999 ? O2 CO3 A 1 mLYS~G 164 47.68 34.28 19.65 48.46 33.81 20.06 46.98 35.12 17.52 46.02 35.80 17.28 47.80 35.39 18.75 49.26 35.61 18.37 2 0 81.96-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~G 165 47.35 34.12 16.75 48.12 33.59 17.11 45.19 33.56 15.63 44.44 33.97 14.81 46.69 33.80 15.51 47.34 32.58 14.88 2 0 84.77-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 166 44.76 32.85 16.65 45.46 32.63 17.33 42.53 33.63 17.01 41.41 33.69 16.62 43.38 32.46 16.73 43.16 31.42 17.80 3 0 87.01-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 167 43.10 34.57 17.70 44.02 34.33 18.02 42.22 36.59 16.66 41.10 37.06 16.38 42.44 35.84 17.97 43.26 36.69 18.93 2 0 86.91-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 168 43.28 36.68 15.87 44.12 36.29 16.23 42.08 36.66 13.72 41.22 37.35 13.16 43.17 37.32 14.56 44.51 37.33 13.82 2 0 88.01-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~G 169 42.10 35.33 13.65 42.82 34.89 14.18 39.69 34.84 13.36 38.73 34.86 12.59 41.11 34.59 12.85 41.43 33.07 12.78 3 0 90.81-999 ?-999 ?-999 ? O2 CO3 A 1 mILE~G 170 39.57 35.01 14.67 40.42 34.87 15.18 37.93 36.82 14.94 36.80 37.10 14.51 38.30 35.37 15.29 38.37 35.19 16.82 3 0 91.85-999 ?-999 ?-999 ? O2 CO3 A 1 mSER~G 171 38.88 37.72 15.12 39.74 37.36 15.50 38.25 39.26 13.32 37.41 40.08 13.00 38.69 39.13 14.77 39.97 39.94 15.00 2 0 91.64-999 ?-999 ?-999 ? O2 CO3 A 1 mMET~G 172 38.85 38.44 12.45 39.50 37.80 12.86 37.17 37.94 10.71 36.48 38.43 9.81 38.55 38.51 11.03 39.64 37.80 10.21 2 0 93.76-999 ?-999 ?-999 ? O2 CO3 A 1 mALA~G 173 36.76 36.91 11.44 37.44 36.56 12.09 34.41 37.39 11.77 33.33 37.53 11.19 35.43 36.36 11.28 35.29 35.06 12.06 2 0 96.33-999 ?-999 ?-999 ? O2 CO3 A 1 mVAL~G 174 34.78 38.11 12.82 35.68 37.87 13.19 33.62 40.24 12.35 32.44 40.52 12.07 33.93 39.15 13.40 34.59 39.77 14.66 3 0 96.43-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~G 175 34.67 40.82 11.78 35.55 40.53 12.15 33.69 41.25 9.57 32.74 41.89 9.13 34.54 41.81 10.70 35.91 42.20 10.16 2 0 97.29-999 ?-999 ?-999 ? O2 CO3 A 1 mASP~G 176 34.05 40.05 9.11 34.91 39.72 9.51 31.78 39.32 8.44 30.98 39.54 7.55 33.27 39.31 8.14 33.76 37.85 8.05 2 0 99.75-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU~G 177 31.42 39.08 9.70 32.18 38.98 10.34 29.34 40.36 10.16 28.16 40.50 9.88 30.01 38.99 10.07 29.84 38.23 11.39 3 0 101.50-999 ?-999 ?-999 ? O2 CO3 A 1 mGLU~G 178 30.11 41.38 10.53 31.04 41.13 10.79 29.40 43.26 9.11 28.34 43.79 8.77 29.58 42.73 10.53 30.48 43.65 11.37 2 0 101.63-999 ?-999 ?-999 ? O2 CO3 A 1 mASN~G 179 30.43 43.09 8.28 31.22 42.65 8.72 29.55 42.59 6.01 29.75 42.51 4.80 30.41 43.51 6.88 31.83 43.51 6.28 2 0 102.85-999 ?-999 ?-999 ? O2 CO3 A 1 mMET.G 180 28.59 41.91 6.63 28.42 42.17 7.58 26.41 41.22 5.64 25.64 41.54 6.55 27.86 40.87 5.92 27.94 39.56 6.70 2 0 105.48-999 ?-999 ?-999 ? O2 CO3 A 1 mASP.G 181 26.04 41.17 4.36 26.78 40.92 3.74 23.91 40.14 3.67 24.09 39.49 2.63 24.67 41.44 3.92 24.69 42.30 2.66 2 0 109.25-999 ?-999 ?-999 ? O2 CO3 A 1 mLEU.G 182 23.06 39.75 4.62 23.02 40.35 5.42 20.80 38.87 4.15 20.26 38.44 3.14 22.26 38.54 4.46 22.36 37.65 5.70 3 0 111.04-999 ?-999 ?-999 ? O2 CO3 A 1 mARG.H 72 80.01 8.00 59.29 80.76 7.98 59.94 79.11 9.05 57.22 78.90 10.24 57.44 78.90 8.02 58.33 77.57 8.29 59.04 2 0 49.61-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.H 73 79.51 8.59 56.02 79.62 7.60 55.94 78.42 10.15 54.49 77.40 9.47 54.53 79.74 9.55 54.94 80.32 8.69 53.81 3 0 48.49-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~H 74 78.42 11.42 54.07 79.27 11.93 54.24 76.89 11.16 52.19 77.82 10.67 51.53 77.23 11.98 53.43 77.68 13.39 53.03 3 0 49.35-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~H 75 75.60 10.99 51.88 74.97 11.48 52.49 75.76 10.64 49.41 76.24 9.82 48.62 75.19 10.16 50.75 73.67 10.03 50.65 3 0 52.60-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~H 76 75.69 11.95 49.15 75.25 12.51 49.85 77.70 12.06 47.68 78.06 11.65 46.57 76.26 12.49 47.91 76.17 14.00 48.11 3 0 51.27-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 77 78.52 12.13 48.73 78.08 12.46 49.57 80.08 10.27 48.41 80.86 9.84 47.55 79.93 11.77 48.63 80.69 12.23 49.88 3 0 48.57-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 78 79.33 9.48 49.17 78.78 9.96 49.85 78.97 7.61 47.58 79.65 6.79 46.96 79.33 8.02 49.01 78.38 7.37 50.00 3 0 51.10-999 ?-999 ?-999 ? O1 CO3 A 1 mHIS~H 79 77.89 8.19 47.06 77.38 8.75 47.71 78.61 8.38 44.70 78.81 7.72 43.67 77.49 8.00 45.66 76.25 8.85 45.36 3 0 53.51-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~H 80 79.34 9.43 45.03 79.09 9.85 45.91 81.50 8.88 44.01 81.96 8.60 42.90 80.41 9.92 44.18 81.00 11.19 44.75 2 0 50.79-999 ?-999 ?-999 ? O1 CO3 A 1 mARG~H 81 81.92 8.31 45.14 81.45 8.61 45.96 82.60 6.07 44.37 83.41 5.49 43.65 83.00 7.33 45.13 83.42 6.98 46.55 2 0 50.18-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~H 82 81.34 5.66 44.52 80.78 6.22 45.13 80.91 4.66 42.32 81.36 3.79 41.58 80.87 4.47 43.83 79.46 4.07 44.28 3 0 53.92-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~H 83 80.45 5.83 41.88 80.11 6.43 42.60 81.85 6.14 39.85 82.02 5.80 38.68 80.45 6.19 40.46 79.84 7.60 40.25 3 0 54.38-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~H 84 82.85 6.49 40.66 82.56 6.77 41.58 84.73 5.05 39.94 85.53 4.83 39.03 84.24 6.47 40.22 85.14 7.11 41.27 3 0 51.74-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~H 85 84.25 4.09 40.73 83.64 4.41 41.45 84.19 2.24 39.14 84.93 1.52 38.47 84.63 2.70 40.53 84.01 1.82 41.61 3 0 53.84-999 ?-999 ?-999 ? O3 CO3 A 1 mARG~H 86 83.00 2.66 38.73 82.51 3.22 39.40 83.44 2.75 36.32 83.43 2.22 35.20 82.47 2.31 37.41 81.10 2.96 37.19 2 0 56.72-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU.H 87 84.28 3.73 36.65 84.16 4.08 37.58 86.64 3.62 36.00 87.60 3.87 35.26 85.27 4.23 35.72 85.34 5.75 35.81 2 0 54.52-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.H 88 86.73 2.82 37.06 85.85 2.59 37.47 88.89 3.53 37.90 89.94 3.71 37.29 88.00 2.35 37.56-999.99-999.99-999.99 1 0 53.33-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS.H 89 88.46 4.33 38.87 87.65 3.99 39.35 88.93 6.06 40.62 89.35 7.17 40.99 89.12 5.59 39.17 88.63 6.68 38.22 2 0 49.73-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY.H 90 88.30 5.23 41.44 88.02 4.36 41.03 88.98 4.86 43.78 90.17 4.73 43.53 88.06 5.59 42.82-999.99-999.99-999.99 1 0 48.85-999 ?-999 ?-999 ? O3 CO3 A 1 mALA~H 91 88.41 4.38 44.87 87.44 4.61 44.97 88.68 2.14 45.76 87.99 1.67 46.66 89.15 3.59 45.83 88.97 4.14 47.24 2 0 48.55-999 ?-999 ?-999 ? O3 CO3 A 1 mPRO~H 92 89.06 1.43 44.69 89.65 1.92 44.04 88.94 -0.74 45.78 88.30 -1.76 46.06 88.62 0.05 44.52 89.47 -0.45 43.35 3 0 51.92-999 ?-999 ?-999 ? O3 CO3 A 1 mGLU~H 93 89.93 -0.26 46.53 90.35 0.57 46.16 89.23 -0.81 48.79 89.17 -1.61 49.72 90.35 -0.88 47.77 91.60 -0.18 48.31 2 0 50.67-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~H 94 88.34 0.16 48.61 88.46 0.68 47.76 85.91 -0.04 49.10 84.89 0.41 49.64 87.29 0.42 49.58 87.26 1.90 49.94 2 0 50.85-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~H 95 85.88 -0.91 48.10 86.77 -1.15 47.71 83.81 -1.99 48.81 82.68 -1.57 49.06 84.61 -1.46 47.63 84.80 -2.58 46.60 3 0 54.40-999 ?-999 ?-999 ? O1 CO3 A 1 mALA~H 96 84.40 -2.93 49.55 85.32 -3.18 49.23 83.22 -2.43 51.63 82.08 -2.48 52.09 83.75 -3.52 50.71 84.71 -4.42 51.45 2 0 55.68-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 97 84.08 -1.44 51.87 84.95 -1.53 51.39 82.52 0.43 52.32 81.54 0.53 53.06 83.76 -0.34 52.78 84.95 0.63 52.86 3 0 52.82-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~H 98 82.59 0.97 51.10 83.44 0.79 50.62 80.20 0.97 50.64 79.22 1.44 51.21 81.49 1.76 50.56 81.76 2.15 49.11 2 0 53.27-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~H 99 80.22 -0.25 50.10 81.09 -0.52 49.70 78.53 -1.35 51.52 77.32 -1.48 51.75 79.03 -1.08 50.11 79.24 -2.39 49.36 3 0 57.03-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 100 79.44 -1.42 52.48 80.39 -1.30 52.17 78.46 -0.41 54.49 77.56 -0.49 55.33 79.06 -1.67 53.86 80.24 -2.18 54.69 2 0 56.67-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~H 101 78.93 0.74 54.09 79.68 0.69 53.43 76.99 2.27 54.05 76.14 2.76 54.76 78.38 1.97 54.59 79.30 3.13 54.30 2 0 54.47-999 ?-999 ?-999 ? O1 CO3 A 1 mTHR~H 102 76.78 1.96 52.78 77.57 1.63 52.28 74.50 1.16 52.86 73.45 1.54 53.33 75.46 2.12 52.22 75.47 2.00 50.71 2 0 56.91-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~H 103 74.88 -0.09 52.94 75.75 -0.29 52.49 73.69 -0.58 55.00 72.60 -0.80 55.47 74.10 -1.08 53.63 74.93 -2.32 53.80 2 0 59.76-999 ?-999 ?-999 ? O1 CO3 A 1 mHIS~H 104 74.62 0.08 55.65 75.43 0.30 55.11 73.75 1.77 57.22 72.86 1.87 58.02 74.46 0.46 57.03 75.80 0.50 57.73 3 0 58.00-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~H 105 74.14 2.78 56.47 74.86 2.58 55.81 72.37 4.36 55.70 71.47 5.08 56.05 73.51 4.07 56.65 74.56 5.16 56.57 3 0 56.43-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~H 106 72.42 3.80 54.51 73.18 3.15 54.40 70.86 2.85 52.85 71.06 2.58 51.66 71.45 4.11 53.47 72.11 4.99 52.41 3 0 58.48-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.H 107 70.11 2.08 53.65 69.95 2.48 54.55 68.32 0.95 52.41 67.79 -0.04 51.91 69.57 0.78 53.25 69.18 0.14 54.59 3 0 62.00-999 ?-999 ?-999 ? O1 CO3 A 1 mALA.H 108 67.86 2.19 52.28 68.41 2.89 52.72 66.97 2.99 50.15 66.08 3.19 49.31 66.63 2.45 51.53 65.73 3.42 52.28 2 0 63.61-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.H 109 68.26 3.21 49.93 68.85 3.00 50.70 68.72 2.63 47.61 69.09 1.48 47.88 68.74 3.72 48.66 70.16 4.28 48.78 2 0 61.83-999 ?-999 ?-999 ? O1 CO3 A 1 mTRP~H 110 68.31 3.00 46.40 68.01 3.95 46.35 69.40 2.48 44.26 69.90 1.64 43.49 68.31 2.10 45.26 66.93 2.13 44.59 3 0 63.99-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 111 69.77 3.76 44.28 69.35 4.27 45.03 72.13 3.82 43.42 72.71 3.37 42.42 70.70 4.35 43.32 70.68 5.87 43.46 3 0 61.47-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~H 112 72.72 3.88 44.61 72.19 4.30 45.34 74.12 1.87 44.34 75.01 1.47 43.60 74.07 3.34 44.77 74.62 3.52 46.20 3 0 59.09-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~H 113 73.15 1.06 44.82 72.51 1.49 45.46 72.99 -0.51 42.87 73.73 -1.35 42.35 73.06 -0.34 44.39 71.79 -0.83 45.07 3 0 62.21-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 114 72.14 0.25 42.17 71.51 0.80 42.72 73.58 0.45 40.15 74.06 -0.32 39.31 72.17 0.25 40.70 71.27 1.32 40.11 3 0 63.70-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 115 74.23 1.52 40.62 73.72 2.08 41.27 76.46 0.58 40.46 77.14 0.06 39.58 75.60 1.80 40.19 76.14 3.02 40.94 2 0 60.55-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 116 76.42 0.12 41.70 75.83 0.65 42.31 76.86 -2.24 41.23 77.76 -2.99 40.87 77.17 -1.05 42.13 76.80 -1.38 43.57 3 0 60.60-999 ?-999 ?-999 ? O1 CO3 A 1 mTHR~H 117 75.59 -2.40 40.87 74.96 -1.73 41.25 75.97 -3.43 38.69 76.35 -4.46 38.12 75.19 -3.49 39.99 73.69 -3.45 39.65 2 0 64.29-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~H 118 76.23 -2.21 38.23 75.88 -1.46 38.80 78.42 -2.35 37.18 79.10 -2.77 36.24 76.95 -2.01 36.98 76.81 -0.57 36.48 2 0 63.25-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~H 119 78.90 -2.16 38.40 78.24 -1.79 39.06 80.52 -3.99 38.64 81.51 -4.44 38.06 80.29 -2.49 38.73 80.67 -2.00 40.14 3 0 60.78-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~H 120 79.61 -4.76 39.23 78.86 -4.27 39.66 79.53 -6.74 37.81 80.20 -7.68 37.39 79.72 -6.22 39.22 78.67 -6.83 40.13 3 0 63.56-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~H 121 78.61 -6.12 37.09 78.20 -5.33 37.54 79.37 -6.47 34.75 79.56 -7.39 33.95 78.23 -6.57 35.77 77.03 -5.77 35.28 2 0 65.99-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~H 122 80.11 -5.39 34.78 79.95 -4.79 35.57 82.53 -5.06 34.20 83.36 -4.54 33.51 81.08 -5.09 33.75 80.77 -3.75 33.12 3 0 64.11-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~H 123 82.83 -5.62 35.35 82.05 -6.03 35.83 84.89 -6.90 35.50 84.27 -7.94 35.46 84.19 -5.62 35.84 84.22 -5.41 37.33 2 0 61.84-999 ?-999 ?-999 ? O3 CO3 A 1 mSER~H 124 86.19 -6.80 35.24 86.55 -5.87 35.33 87.07 -8.98 35.93 87.48 -8.73 37.05 87.02 -7.93 34.86 88.43 -7.44 34.57 2 0 62.47-999 ?-999 ?-999 ? O3 CO3 A 1 mGLY~H 125 86.66 -10.18 35.60 86.39 -10.30 34.65 87.92 -11.22 37.37 88.01 -11.73 38.46 86.63 -11.21 36.60-999.99-999.99-999.99 1 0 64.48-999 ?-999 ?-999 ? O3 CO3 A 1 mLYS~H 126 88.93 -10.64 36.76 88.71 -10.23 35.88 90.30 -9.47 38.33 90.96 -9.54 39.35 90.23 -10.61 37.35 91.25 -10.43 36.25 2 0 62.03-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~H 127 89.59 -8.41 38.00 89.10 -8.49 37.13 88.62 -7.56 39.96 88.63 -6.92 40.99 89.53 -7.24 38.83 88.96 -6.10 38.03 3 0 59.10-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~H 128 87.82 -8.58 39.75 87.94 -9.08 38.90 87.53 -9.59 41.87 87.45 -9.17 43.01 86.84 -8.90 40.73 85.76 -9.77 40.12 3 0 61.06-999 ?-999 ?-999 ? O3 CO3 A 1 mGLN~H 129 88.21 -10.68 41.55 88.26 -10.88 40.57 89.80 -10.60 43.33 89.86 -10.62 44.55 88.84 -11.47 42.58 89.57 -12.64 41.97 2 0 61.54-999 ?-999 ?-999 ? O3 CO3 A 1 mTHR~H 130 90.51 -9.76 42.61 90.35 -9.76 41.63 90.75 -8.05 44.29 91.11 -8.04 45.45 91.44 -8.92 43.29 91.94 -7.94 42.29 2 0 57.99-999 ?-999 ?-999 ? O3 CO3 A 1 mTYR~H 131 89.69 -7.39 43.88 89.31 -7.70 43.01 87.92 -6.63 45.49 87.61 -5.92 46.43 89.15 -6.31 44.68 88.89 -5.12 43.78 3 0 56.55-999 ?-999 ?-999 ? O3 CO3 A 1 mVAL~H 132 87.22 -7.69 45.14 87.61 -8.22 44.39 86.08 -9.35 46.56 86.26 -10.36 45.95 85.99 -8.02 45.85 84.82 -8.09 44.88 3 0 59.22-999 ?-999 ?-999 ? O1 CO3 A 1 mALA.H 133 85.92 -9.33 47.87 85.56 -8.48 48.25 85.44 -11.72 48.33 86.00 -12.77 48.04 86.26 -10.49 48.64 86.11 -10.16 50.07 2 0 60.31-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~H 134 84.13 -11.60 48.31 83.79 -10.73 48.65 82.26 -12.02 46.96 81.28 -11.51 47.42 83.29 -12.67 47.82 82.62 -13.43 48.95 2 0 63.84-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO~H 135 82.52 -12.09 45.68 83.34 -12.64 45.50 80.24 -11.85 44.72 79.37 -10.98 44.86 81.71 -11.45 44.65 82.34 -11.95 43.35 3 0 64.58-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~H 136 79.96 -13.14 44.61 80.76 -13.74 44.56 77.80 -13.16 45.80 76.62 -12.85 45.72 78.58 -13.61 44.57 78.53 -15.14 44.46 2 0 68.04-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 137 78.48 -13.15 46.95 79.42 -13.48 46.87 77.51 -11.20 48.09 76.42 -10.79 48.50 77.89 -12.68 48.20 78.87 -12.88 49.36 2 0 66.80-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~H 138 78.42 -10.40 47.56 79.29 -10.84 47.35 76.90 -8.89 46.42 75.93 -8.22 46.78 78.14 -9.00 47.31 79.33 -8.33 46.63 2 0 64.05-999 ?-999 ?-999 ? O1 CO3 A 1 mARG~H 139 76.96 -9.56 45.28 77.82 -10.06 45.14 74.53 -9.86 44.97 73.50 -9.28 44.60 75.87 -9.56 44.32 76.17 -10.58 43.23 2 0 66.67-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~H 140 74.53 -10.75 45.96 75.44 -11.10 46.18 72.81 -10.13 47.62 71.61 -9.99 47.83 73.31 -11.17 46.63 73.50 -12.52 47.33 2 0 68.84-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 141 73.74 -9.42 48.24 74.69 -9.63 48.00 72.73 -7.22 48.48 71.70 -6.68 48.91 73.35 -8.40 49.21 74.55 -7.98 50.06 2 0 66.22-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~H 142 73.34 -6.83 47.36 74.17 -7.35 47.15 71.42 -6.07 46.05 70.53 -5.23 46.12 72.83 -5.76 46.51 73.70 -5.60 45.28 3 0 65.36-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 143 71.24 -7.29 45.56 72.08 -7.82 45.47 68.91 -7.68 46.34 67.76 -7.26 46.14 69.92 -7.78 45.19 70.06 -9.24 44.74 3 0 69.07-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~H 144 69.35 -8.05 47.54 70.31 -8.33 47.56 68.00 -6.64 49.05 66.82 -6.42 49.35 68.46 -8.05 48.71 69.14 -8.69 49.92 2 0 69.42-999 ?-999 ?-999 ? O1 CO3 A 1 mGLN~H 145 68.92 -5.67 49.01 69.84 -5.98 48.79 67.54 -3.76 48.22 66.47 -3.25 48.57 68.54 -4.28 49.27 69.77 -3.36 49.37 2 0 66.74-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 146 67.89 -3.93 46.94 68.77 -4.36 46.80 65.59 -4.05 46.00 64.61 -3.33 45.77 67.01 -3.50 45.86 67.60 -3.84 44.49 3 0 68.17-999 ?-999 ?-999 ? O1 CO3 A 1 mLEU~H 147 65.48 -5.32 46.40 66.35 -5.79 46.54 63.45 -5.24 47.75 62.25 -4.96 47.67 64.17 -5.93 46.60 64.29 -7.44 46.85 3 0 71.60-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~H 148 64.18 -4.94 48.82 65.14 -5.24 48.77 63.04 -2.90 49.47 61.99 -2.46 49.92 63.60 -4.23 49.94 64.62 -4.01 51.06 2 0 70.26-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~H 149 63.75 -2.27 48.54 64.59 -2.72 48.25 62.14 -1.20 47.02 61.10 -0.56 47.15 63.28 -1.00 48.01 64.41 -0.17 47.39 3 0 68.97-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~H 150 62.32 -2.09 46.05 63.19 -2.59 46.07 59.93 -2.52 45.71 58.93 -1.94 45.31 61.28 -2.26 45.05 61.61 -3.37 44.05 2 0 71.98-999 ?-999 ?-999 ? O1 CO3 A 1 mTYR~H 151 59.91 -3.40 46.71 60.81 -3.75 46.96 58.37 -2.94 48.61 57.62 -3.35 49.49 58.66 -3.78 47.36 58.63 -5.29 47.64 3 0 74.35-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.H 152 58.97 -1.75 48.65 59.65 -1.60 47.93 58.91 -1.26 51.07 58.28 -0.81 52.03 58.67 -0.76 49.67-999.99-999.99-999.99 1 0 72.16-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.H 153 59.82 -2.22 51.19 60.27 -2.46 50.32 60.89 -1.88 53.36 61.13 -2.16 54.53 60.14 -2.85 52.45 60.99 -4.10 52.17 2 0 71.70-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.H 154 61.24 -0.72 52.81 60.89 -0.58 51.89 61.88 1.66 52.97 61.82 1.85 51.75 62.07 0.25 53.53 63.56 -0.13 53.45 3 0 68.19-999 ?-999 ?-999 ? O1 CO3 A 1 mSER.H 155 61.79 2.65 53.85 62.05 2.40 54.78 62.46 5.04 53.26 63.58 4.89 53.75 61.36 3.99 53.45 60.32 4.53 54.44 2 0 66.74-999 ?-999 ?-999 ? O1 CO3 A 1 mASP.H 156 62.10 6.10 52.53 61.17 6.02 52.17 64.23 6.96 51.51 65.33 7.10 52.04 62.96 7.26 52.29 63.32 7.97 53.60 2 0 63.91-999 ?-999 ?-999 ? O1 CO3 A 1 mPRO.H 157 64.08 6.56 50.23 63.14 6.51 49.89 66.04 7.53 49.16 65.44 8.57 48.85 65.27 6.25 49.45 64.71 5.66 48.15 3 0 63.05-999 ?-999 ?-999 ? O1 CO3 A 1 mASN.H 158 67.36 7.46 49.28 67.71 6.57 49.55 68.15 9.03 47.56 68.15 10.23 47.24 68.19 8.63 49.03 69.62 8.36 49.49 2 0 59.52-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.H 159 68.10 8.04 46.67 68.13 7.12 47.07 66.67 8.86 44.78 66.46 9.09 43.60 68.00 8.28 45.24-999.99-999.99-999.99 1 0 60.88-999 ?-999 ?-999 ? O1 CO3 A 1 mGLY.H 160 65.76 9.09 45.72 66.01 8.79 46.64 63.31 8.80 45.39 63.48 7.57 45.32 64.50 9.74 45.41-999.99-999.99-999.99 1 0 63.00-999 ?-999 ?-999 ? O1 CO3 A 1 mARG.H 161 62.10 9.37 45.44 62.13 10.37 45.48 60.84 7.51 44.36 61.08 7.79 43.18 60.86 8.59 45.45 59.65 9.51 45.29 2 0 66.58-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL.H 162 60.54 6.27 44.75 60.39 6.15 45.73 59.13 5.23 43.03 58.17 4.59 43.45 60.47 5.20 43.76 60.68 3.82 44.38 3 0 68.99-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~H 163 59.07 5.99 41.95 59.89 6.53 41.77 57.96 4.82 40.14 58.91 4.05 40.16 57.89 6.00 41.10 57.79 7.31 40.35 2 0 71.53-999 ?-999 ?-999 ? O1 CO3 A 1 mLYS~H 164 56.95 4.71 39.29 56.27 5.44 39.34 58.15 3.46 37.55 58.69 2.37 37.37 56.86 3.58 38.37 55.64 3.73 37.45 2 0 74.40-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~H 165 58.64 4.60 37.06 58.10 5.41 37.29 61.05 4.03 37.02 61.76 3.16 36.49 59.87 4.63 36.28 60.20 6.06 35.87 2 0 72.24-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~H 166 61.27 4.49 38.24 60.62 5.19 38.55 62.19 2.50 39.36 63.12 1.70 39.31 62.38 3.99 39.03 62.56 4.82 40.31 3 0 69.56-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 167 60.95 2.13 39.66 60.27 2.86 39.65 61.13 -0.17 38.83 61.78 -1.20 39.07 60.67 0.75 39.96 59.18 0.55 40.23 2 0 72.27-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 168 60.84 0.22 37.59 60.34 1.08 37.53 62.76 -0.75 36.25 63.22 -1.84 35.91 61.24 -0.60 36.44 60.57 -0.13 35.15 2 0 73.77-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~H 169 63.53 0.32 36.45 63.04 1.16 36.68 65.58 -0.52 37.54 66.65 -1.12 37.45 64.99 0.20 36.33 65.71 1.56 36.08 3 0 70.56-999 ?-999 ?-999 ? O1 CO3 A 1 mILE~H 170 64.89 -0.47 38.67 64.12 0.17 38.67 65.05 -2.78 39.41 65.93 -3.61 39.61 65.25 -1.31 39.80 64.46 -0.93 41.07 3 0 69.96-999 ?-999 ?-999 ? O1 CO3 A 1 mSER~H 171 63.89 -3.09 38.84 63.24 -2.33 38.82 64.67 -4.87 37.29 65.10 -6.03 37.30 63.62 -4.42 38.30 62.25 -4.45 37.63 2 0 73.49-999 ?-999 ?-999 ? O1 CO3 A 1 mMET~H 172 65.08 -3.96 36.40 64.64 -3.06 36.49 67.39 -4.62 36.11 68.18 -5.45 35.65 66.09 -4.28 35.41 66.32 -3.12 34.44 2 0 72.69-999 ?-999 ?-999 ? O1 CO3 A 1 mALA~H 173 67.63 -3.96 37.24 66.92 -3.31 37.51 68.71 -5.55 38.74 69.62 -6.38 38.73 68.84 -4.21 38.00 69.10 -3.07 38.97 2 0 69.76-999 ?-999 ?-999 ? O1 CO3 A 1 mVAL~H 174 67.56 -5.74 39.37 66.93 -4.97 39.33 67.45 -8.16 39.11 68.05 -9.17 39.49 67.24 -6.98 40.05 65.79 -6.95 40.62 3 0 71.91-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~H 175 66.97 -8.04 37.87 66.47 -7.19 37.70 68.67 -9.27 36.61 69.18 -10.39 36.69 67.19 -9.08 36.88 66.46 -8.77 35.58 2 0 74.38-999 ?-999 ?-999 ? O1 CO3 A 1 mASP~H 176 69.34 -8.18 36.29 68.79 -7.34 36.27 71.50 -9.08 37.05 72.31 -9.94 36.70 70.77 -8.21 36.01 71.36 -6.79 35.98 2 0 71.74-999 ?-999 ?-999 ? O3 CO3 A 1 mLEU~H 177 71.17 -8.86 38.32 70.43 -8.20 38.43 71.47 -11.00 39.57 72.33 -11.85 39.78 71.83 -9.51 39.44 71.51 -8.76 40.74 3 0 70.72-999 ?-999 ?-999 ? O1 CO3 A 1 mGLU~H 178 70.18 -11.30 39.44 69.58 -10.52 39.31 70.30 -13.56 38.37 70.21 -14.78 38.42 69.72 -12.68 39.50 68.20 -12.73 39.49 2 0 74.25-999 ?-999 ?-999 ? O1 CO3 A 1 mASN~H 179 70.89 -12.94 37.36 70.93 -11.94 37.45 72.95 -13.50 36.09 73.52 -13.73 35.02 71.45 -13.67 36.23 70.76 -13.23 34.94 2 0 74.96-999 ?-999 ?-999 ? O3 CO3 A 1 mMET.H 180 73.61 -13.11 37.17 73.05 -13.06 38.00 75.82 -13.53 38.17 75.43 -14.61 38.60 75.02 -12.79 37.10 75.20 -11.28 37.25 2 0 71.85-999 ?-999 ?-999 ? O3 CO3 A 1