HEADER UNKNOWN FUNCTION 20-OCT-06 2NLV COMPND XISI PROTEIN-LIKE; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 STRAIN: ATCC 29413; SOURCE 5 GENE: YP_324325.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 44 8 HET MSE A 85 16 HET MSE A 86 16 HET MSE B 44 16 HET MSE B 85 16 HET MSE B 86 8 HET CL A 112 1 HET CL A 113 1 HET CL A 114 1 HET CL A 115 1 SITE 1 AC1 3 ARG A 103 ALA A 111 HOH A 195 SITE 1 AC2 5 ARG A 56 CYS A 57 GLN A 72 HOH A 237 SITE 1 AC3 2 ARG A 103 TRP B 48 SITE 1 AC4 3 LEU A 32 HOH A 135 HIS B 40 mGLY~A 0 31.41 11.70 -3.55 30.83 10.89 -3.58 32.46 13.38 -2.06 32.31 12.62 -1.05 32.26 12.90 -3.50-999.99-999.99-999.99 1 0 19.81-999 ?-999 ?-999 ? CL CL A 112 mMETA 1 32.86 14.63 -1.95 32.82 15.15 -2.80 32.20 15.28 0.36 32.44 14.96 1.50 33.32 15.16 -0.69 34.01 16.52 -0.91 2 0 21.75-999 ?-999 ?-999 ? CL CL A 112 mASP~A 2 31.00 15.65 -0.07 30.93 15.89 -1.03 29.59 14.30 1.50 29.36 14.17 2.69 29.90 15.68 0.90 28.66 16.25 0.21 2 0 22.87-999 ?-999 ?-999 ? CL CL A 112 mLYS~A 3 29.68 13.29 0.68 29.90 13.56 -0.26 30.57 11.42 2.02 30.31 10.81 3.05 29.47 11.93 1.10 29.31 11.04 -0.10 2 0 19.40-999 ?-999 ?-999 ? CL CL A 112 mLEU~A 4 31.82 11.77 1.70 31.92 12.30 0.85 32.74 12.04 3.94 32.84 11.33 4.96 32.93 11.40 2.59 34.27 11.78 1.97 3 0 18.36-999 ?-999 ?-999 ? CL CL A 112 mVAL~A 5 32.49 13.35 3.98 32.40 13.80 3.10 31.15 13.51 6.03 31.18 13.32 7.24 32.36 14.01 5.27 32.35 15.53 5.07 3 0 21.22-999 ?-999 ?-999 ? CL CL A 115 mLYS~A 6 30.06 13.25 5.32 30.12 13.50 4.36 29.27 11.37 6.70 28.91 11.14 7.87 28.91 12.63 5.97 27.77 12.36 4.95 2 0 21.27-999 ?-999 ?-999 ? CL CL A 112 mTYR~A 7 29.96 10.47 5.99 30.17 10.74 5.05 31.35 9.37 7.69 31.30 8.66 8.69 30.35 9.20 6.56 30.90 8.23 5.52 3 0 18.03-999 ?-999 ?-999 ? CL CL A 112 mGLN~A 8 32.33 10.26 7.54 32.36 10.69 6.64 32.49 10.92 9.90 32.80 10.44 11.01 33.27 10.54 8.64 34.26 11.65 8.26 2 0 17.28-999 ?-999 ?-999 ? CL CL A 115 mGLU~A 9 31.58 11.86 9.75 31.45 12.17 8.80 29.96 11.32 11.56 29.85 11.27 12.82 30.85 12.38 10.90 30.05 13.63 10.50 2 0 17.02-999 ?-999 ?-999 ? CL CL A 115 mLEU~A 10 29.33 10.44 10.77 29.45 10.60 9.79 29.40 8.35 12.02 29.04 7.87 13.10 28.54 9.36 11.30 27.71 8.70 10.21 3 0 17.97-999 ?-999 ?-999 ? CL CL A 115 mVAL~A 11 30.54 7.98 11.47 30.74 8.42 10.59 31.93 7.57 13.42 31.92 6.87 14.43 31.41 7.02 12.11 32.60 6.63 11.16 3 0 15.54-999 ?-999 ?-999 ? CL CL A 115 mLYS~A 12 32.35 8.81 13.40 32.30 9.27 12.51 31.73 9.51 15.73 31.99 9.20 16.91 32.83 9.40 14.68 33.48 10.76 14.45 2 0 12.56-999 ?-999 ?-999 ? CL CL A 115 mLYS~A 13 30.50 9.83 15.32 30.39 9.99 14.34 29.10 8.58 16.87 28.90 8.42 18.09 29.41 9.93 16.27 28.16 10.41 15.53 2 0 14.24-999 ?-999 ?-999 ? CL CL A 115 mLEU~A 14 29.06 7.60 16.01 29.29 7.85 15.07 29.77 5.70 17.36 29.41 5.12 18.38 28.72 6.30 16.40 28.57 5.47 15.13 3 0 14.98-999 ?-999 ?-999 ? CL CL A 115 mLEU~A 15 31.06 5.82 17.03 31.23 6.25 16.15 32.13 6.05 19.24 32.33 5.47 20.29 32.13 5.35 17.90 33.53 5.53 17.27 3 0 11.63-999 ?-999 ?-999 ? CL CL A 115 mTHR~A 16 31.91 7.37 19.20 31.77 7.74 18.29 30.73 7.68 21.34 30.89 7.52 22.56 31.88 8.16 20.44 31.83 9.67 20.14 2 0 10.19-999 ?-999 ?-999 ? CL CL A 115 mASN~A 17 29.57 7.39 20.77 29.58 7.50 19.77 28.65 5.53 22.16 28.21 5.23 23.26 28.42 6.94 21.57 27.15 6.93 20.73 2 0 13.40-999 ?-999 ?-999 ? CL CL A 115 mTYR~A 18 29.32 4.65 21.44 29.54 4.93 20.50 30.69 3.58 23.15 30.56 3.08 24.27 29.68 3.37 22.07 30.26 2.41 21.06 3 0 13.19-999 ?-999 ?-999 ? CL CL A 115 mALA~A 19 31.73 4.31 22.83 31.73 4.71 21.91 32.29 5.16 25.12 32.80 4.87 26.23 32.78 4.47 23.83 33.97 5.25 23.22 2 0 9.81-999 ?-999 ?-999 ? CL CL A 115 mSER~A 20 31.32 6.06 24.98 31.03 6.20 24.03 30.08 5.78 27.09 30.12 6.00 28.30 30.74 6.76 26.13 29.76 7.85 25.66 2 0 11.22-999 ?-999 ?-999 ? CL CL A 115 mASP~A 21 29.52 4.69 26.54 29.53 4.71 25.54 29.98 2.53 27.90 29.59 1.50 28.50 28.96 3.58 27.35 27.93 2.78 26.55 2 0 14.11-999 ?-999 ?-999 ? CL CL A 115 mASP.A 22 31.27 2.73 27.68 31.49 3.53 27.13 32.08 1.62 29.75 31.74 2.56 30.46 32.25 1.81 28.23 33.68 2.34 27.94 2 0 12.53-999 ?-999 ?-999 ? CL CL A 115 mVAL.A 23 32.26 0.41 30.30 32.36 -0.34 29.64 33.51 -0.52 32.22 33.46 -1.34 33.16 32.28 0.28 31.77 30.98 -0.32 32.39 3 0 15.00-999 ?-999 ?-999 ? CL CL A 115 mSER.A 24 34.62 -0.28 31.53 34.50 0.26 30.70 36.32 0.01 33.25 35.81 1.10 33.51 35.89 -0.80 32.01 36.95 -0.79 30.88 2 0 13.98-999 ?-999 ?-999 ? CL CL A 115 mASP.A 25 37.24 -0.56 34.01 37.49 -1.47 33.67 38.60 1.38 35.00 38.94 1.76 33.88 37.84 0.02 35.22 38.83 -1.06 35.71 2 0 15.00-999 ?-999 ?-999 ? CL CL A 115 mGLN.A 26 38.91 2.08 36.09 38.50 1.74 36.93 41.25 2.92 35.56 41.98 3.79 35.07 39.80 3.26 36.02 39.82 3.97 37.38 2 0 13.63-999 ?-999 ?-999 ? CL CL A 115 mASP.A 27 41.67 1.67 35.73 41.00 1.09 36.20 43.01 0.83 33.77 44.07 0.35 33.26 42.99 1.20 35.25 43.43 0.00 36.07 2 0 13.97-999 ?-999 ?-999 ? CL CL A 115 mVAL^A 28 41.85 1.00 33.11 41.07 1.29 33.67 41.30 2.05 30.98 40.22 2.54 31.25 41.77 0.77 31.69 40.89 -0.46 31.38 3 0 11.44-999 ?-999 ?-999 ? CL CL A 115 mGLU^A 29 42.10 2.55 30.05 42.93 2.01 29.92 40.96 3.47 28.08 41.29 2.56 27.30 41.83 3.77 29.30 43.15 4.35 28.79 2 0 7.63-999 ?-999 ?-999 ? CL CL A 115 mVAL^A 30 39.90 4.25 27.88 39.69 4.86 28.64 39.77 5.13 25.63 39.82 6.36 25.81 39.12 4.20 26.65 37.72 4.76 26.95 3 0 6.08-999 ?-999 ?-999 ? CL CL A 115 mGLN^A 31 40.30 4.54 24.58 40.21 3.55 24.57 40.05 5.43 22.33 39.60 4.43 21.76 40.95 5.29 23.53 42.26 4.65 23.10 2 0 3.78-999 ?-999 ?-999 ? CL CL A 115 mLEU^A 32 39.82 6.66 21.92 40.13 7.37 22.56 40.28 7.38 19.71 40.98 8.38 19.94 39.18 6.96 20.67 38.17 8.08 20.85 3 0 -4.38-999 ?-999 ?-999 ? CL CL A 115s mILE^A 33 40.51 6.56 18.72 39.84 5.82 18.67 40.99 7.11 16.45 40.47 6.24 15.72 41.61 6.71 17.78 42.45 5.43 17.65 3 0 6.43-999 ?-999 ?-999 ? CL CL A 115 mLEU^A 34 41.04 8.38 16.14 41.59 8.94 16.77 41.37 9.58 14.10 41.87 10.67 14.40 40.36 8.91 15.00 39.22 9.89 15.39 3 0 8.85-999 ?-999 ?-999 ? CL CL A 115 mASP^A 35 41.73 8.93 13.00 41.35 8.00 12.98 41.73 9.88 10.75 41.32 9.04 9.98 42.58 9.50 11.95 43.65 8.49 11.63 2 0 11.89-999 ?-999 ?-999 ? CL CL A 115 mTHR.A 36 41.40 11.16 10.64 41.78 11.76 11.35 41.30 11.66 8.23 40.71 11.31 7.17 40.55 11.64 9.57 39.89 13.01 9.90 2 0 14.48-999 ?-999 ?-999 ? CL CL A 115 mGLU.A 37 42.61 11.94 8.29 42.98 12.06 9.21 43.43 10.71 6.27 43.31 10.67 5.06 43.39 12.04 7.04 44.80 12.53 7.30 2 0 17.11-999 ?-999 ?-999 ? CL CL A 115 mARG.A 38 43.59 9.66 7.05 43.55 9.87 8.02 42.53 7.46 6.70 42.50 6.32 6.27 43.80 8.33 6.54 45.03 7.70 7.20 2 0 16.79-999 ?-999 ?-999 ? CL CL A 114 mASN.A 39 41.50 8.02 7.32 41.72 8.94 7.65 40.23 6.08 8.21 39.71 5.07 7.72 40.18 7.43 7.51 39.44 7.32 6.17 2 0 15.68-999 ?-999 ?-999 ? CL CL A 114 mHIS^A 40 40.86 6.09 9.39 41.32 6.95 9.61 40.34 5.38 11.61 40.83 6.34 12.21 40.88 4.95 10.27 42.31 4.40 10.44 3 0 14.11-999 ?-999 ?-999 ? CL CL A 115 mTYR^A 41 39.39 4.59 12.15 39.22 3.72 11.70 38.46 3.84 14.26 37.79 2.87 13.87 38.66 5.01 13.33 37.30 5.62 12.92 3 0 11.54-999 ?-999 ?-999 ? CL CL A 115 mGLN^A 42 38.87 3.93 15.51 39.29 4.81 15.75 38.37 3.28 17.82 38.79 4.34 18.29 38.71 2.84 16.43 40.01 2.05 16.64 2 0 9.99-999 ?-999 ?-999 ? CL CL A 115 mTRP^A 43 37.76 2.36 18.53 37.42 1.60 17.97 38.32 1.26 20.57 38.02 0.12 20.28 37.59 2.44 19.97 36.15 2.41 20.35 3 0 8.54-999 ?-999 ?-999 ? CL CL A 115 mMETA 44 39.33 1.56 21.36 39.49 2.55 21.40 40.04 0.67 23.60 39.75 1.75 24.17 40.12 0.55 22.10 41.61 0.60 21.76 2 0 7.64-999 ?-999 ?-999 ? CL CL A 113 mASN^A 45 40.27 -0.42 24.29 40.26 -1.25 23.74 41.97 -0.76 25.94 42.43 -1.74 25.37 40.53 -0.37 25.73 39.67 -1.38 26.50 2 0 8.85-999 ?-999 ?-999 ? CL CL A 113 mVAL^A 46 42.71 0.03 26.70 42.20 0.77 27.14 44.50 0.03 28.36 44.27 1.09 28.93 44.13 -0.16 26.90 44.97 0.82 26.05 3 0 10.02-999 ?-999 ?-999 ? CL CL A 113 mGLY^A 47 45.05 -1.00 29.01 45.13 -1.85 28.49 45.81 -2.17 31.02 46.31 -3.07 30.37 45.49 -0.86 30.39-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? CL CL A 115 mTRP^A 48 45.52 -2.31 32.31 45.00 -1.53 32.68 44.71 -3.75 34.06 44.05 -2.86 34.60 45.87 -3.43 33.13 47.15 -3.15 33.92 3 0 14.64-999 ?-999 ?-999 ? CL CL A 113 mGLN^A 49 44.49 -5.06 34.21 44.95 -5.63 33.53 44.54 -6.44 36.10 44.88 -7.57 35.72 43.64 -5.58 35.29 42.51 -6.43 34.68 2 0 16.05-999 ?-999 ?-999 ? CL CL A 113 mGLY.A 50 45.07 -5.90 37.20 44.68 -5.03 37.51 47.29 -6.81 36.92 47.70 -5.85 36.28 46.14 -6.59 37.86-999.99-999.99-999.99 1 0 18.99-999 ?-999 ?-999 ? CL CL A 113 mLEU.A 51 47.88 -8.01 36.82 47.50 -8.71 37.43 48.48 -8.76 34.55 49.31 -9.15 33.76 48.95 -8.31 35.93 49.85 -9.38 36.55 3 0 18.12-999 ?-999 ?-999 ? CL CL A 113 mASN^A 52 47.19 -8.65 34.29 46.64 -8.33 35.06 46.60 -7.77 32.06 45.96 -6.78 32.41 46.66 -8.96 32.97 45.24 -9.52 33.09 2 0 14.66-999 ?-999 ?-999 ? CL CL A 113 mARG^A 53 47.25 -7.84 30.93 47.75 -8.70 30.81 45.92 -6.70 29.26 45.44 -7.67 28.71 47.24 -6.77 29.97 48.35 -7.02 28.91 2 0 11.89-999 ?-999 ?-999 ? CL CL A 113 mILE^A 54 45.29 -5.52 29.27 45.73 -4.86 29.88 44.55 -4.41 27.27 45.11 -3.34 27.38 44.09 -5.23 28.46 43.02 -4.49 29.26 3 0 9.44-999 ?-999 ?-999 ? CL CL A 113 mTYR^A 55 44.34 -4.98 26.11 43.93 -5.89 26.16 43.78 -4.86 23.79 44.05 -5.91 23.19 44.70 -4.32 24.87 46.22 -4.53 24.52 3 0 6.51-999 ?-999 ?-999 ? CL CL A 113 mARG^A 56 42.63 -4.22 23.60 42.57 -3.35 24.08 40.81 -3.69 21.98 40.38 -2.73 22.59 41.55 -4.78 22.75 40.59 -5.63 23.60 2 0 -3.76-999 ?-999 ?-999 ? CL CL A 113s mCYH^A 57 40.70 -3.86 20.65 41.21 -4.63 20.27 38.48 -3.49 19.85 38.23 -4.60 19.42 39.91 -3.00 19.85 40.46 -2.91 18.44 2 0 -3.94-999 ?-999 ?-999 ? CL CL A 113s mVAL^A 58 37.57 -2.68 20.37 37.93 -1.79 20.68 35.44 -2.89 19.14 34.73 -3.75 18.73 36.18 -3.06 20.47 35.46 -2.32 21.58 3 0 6.70-999 ?-999 ?-999 ? CL CL A 113 mILE^A 59 35.74 -1.84 18.41 36.45 -1.26 18.81 36.05 -0.73 16.32 36.67 0.18 16.85 35.09 -1.58 17.14 33.68 -0.95 17.38 3 0 8.62-999 ?-999 ?-999 ? CL CL A 113 mHIS^A 60 36.21 -1.09 15.04 35.66 -1.89 14.79 36.33 -0.20 12.79 35.80 -1.16 12.23 37.09 -0.39 14.10 38.32 -1.26 13.88 3 0 9.29-999 ?-999 ?-999 ? CL CL A 113 mPHE^A 61 36.27 1.06 12.32 36.60 1.74 12.98 36.88 2.07 10.17 37.58 2.93 10.70 35.79 1.42 10.98 34.68 2.43 11.08 3 0 12.62-999 ?-999 ?-999 ? CL CL A 114 mASP^A 62 37.00 1.71 8.91 36.52 0.86 8.69 36.80 3.13 6.94 35.70 2.66 6.78 37.76 2.50 7.93 38.76 1.65 7.20 2 0 11.39-999 ?-999 ?-999 ? CL CL A 114 mILE^A 63 37.25 4.16 6.24 38.08 4.57 6.60 37.54 4.53 3.91 38.60 5.13 3.96 36.56 4.63 5.05 35.93 6.05 5.20 3 0 12.65-999 ?-999 ?-999 ? CL CL A 112 mLYS^A 64 37.22 3.67 2.96 36.30 3.31 3.08 37.36 3.44 0.57 36.31 2.89 0.39 38.12 3.28 1.85 38.58 1.83 1.97 2 0 10.53-999 ?-999 ?-999 ? CL CL A 112 mASP.A 65 37.89 4.30 -0.30 38.76 4.69 -0.01 35.83 5.06 -1.35 34.92 4.69 -2.08 37.26 4.65 -1.57 37.40 3.49 -2.56 2 0 11.34-999 ?-999 ?-999 ? CL CL A 112 mGLY.A 66 35.62 5.78 -0.25 36.43 5.92 0.32 33.29 5.33 0.68 32.19 5.74 0.93 34.30 6.30 0.06-999.99-999.99-999.99 1 0 12.86-999 ?-999 ?-999 ? CL CL A 112 mLYS^A 67 33.62 4.05 0.88 34.50 3.78 0.50 33.25 2.93 3.02 34.43 3.08 3.26 32.72 3.14 1.62 32.57 1.78 0.92 2 0 10.26-999 ?-999 ?-999 ? CL CL A 112 mILE^A 68 32.34 2.65 3.94 31.40 2.64 3.58 32.89 0.88 5.55 32.01 0.06 5.24 32.64 2.37 5.34 31.54 2.82 6.27 3 0 11.11-999 ?-999 ?-999 ? CL CL A 112 mTRP^A 69 34.10 0.53 5.94 34.73 1.30 5.99 34.36 -1.12 7.73 35.06 -0.47 8.51 34.45 -0.87 6.25 35.86 -1.17 5.77 3 0 9.08-999 ?-999 ?-999 ? CL CL A 112 mLEU^A 70 33.52 -2.04 8.13 32.92 -2.34 7.38 34.53 -3.64 9.66 34.43 -4.71 9.03 33.48 -2.56 9.53 32.11 -3.06 9.89 3 0 10.32-999 ?-999 ?-999 ? CL CL A 114 mGLN^A 71 35.57 -3.40 10.44 35.51 -2.54 10.95 36.75 -5.12 11.80 37.40 -6.14 11.83 36.69 -4.30 10.55 38.03 -3.54 10.43 2 0 8.67-999 ?-999 ?-999 ? CL CL A 114 mGLN^A 72 36.07 -4.67 12.85 35.57 -3.82 12.67 34.85 -4.92 14.88 34.47 -3.74 14.85 36.08 -5.36 14.13 37.33 -4.95 14.92 2 0 -7.88-999 ?-999 ?-999 ? CL CL A 113s mASN^A 73 34.16 -5.85 15.58 34.49 -6.79 15.45 32.96 -6.62 17.51 32.50 -7.74 17.26 33.04 -5.56 16.45 31.73 -5.55 15.70 2 0 9.36-999 ?-999 ?-999 ? CL CL A 113 mLEU.A 74 33.44 -6.27 18.71 33.85 -5.36 18.74 32.10 -6.97 20.69 31.94 -7.61 21.72 33.34 -7.19 19.87 34.59 -7.04 20.75 3 0 8.63-999 ?-999 ?-999 ? CL CL A 113 mTHR.A 75 31.22 -6.08 20.32 31.48 -5.58 19.50 28.89 -6.83 20.58 29.07 -7.56 19.62 29.98 -5.86 21.06 29.45 -4.45 20.84 2 0 12.06-999 ?-999 ?-999 ? CL CL A 113 mASP.A 76 27.76 -6.85 21.26 27.75 -6.31 22.10 25.66 -6.75 20.00 24.51 -7.17 19.78 26.66 -7.65 20.73 26.01 -8.56 21.80 2 0 15.37-999 ?-999 ?-999 ? CL CL A 113 mARG.A 77 26.11 -5.60 19.55 27.05 -5.36 19.81 25.64 -4.95 17.28 26.54 -5.71 16.93 25.27 -4.77 18.75 25.36 -3.33 19.19 2 0 16.72-999 ?-999 ?-999 ? CL CL A 113 mASN~A 78 24.87 -4.26 16.45 24.21 -3.68 16.91 25.31 -3.00 14.41 24.39 -2.30 13.98 25.00 -4.37 14.99 23.69 -4.93 14.43 2 0 17.57-999 ?-999 ?-999 ? CL CL A 113 mPRO~A 79 26.60 -2.58 14.46 27.27 -3.21 14.85 26.62 -1.02 12.52 26.28 0.10 12.12 26.95 -1.25 13.95 28.45 -1.14 14.18 3 0 16.70-999 ?-999 ?-999 ? CL CL A 113 mALA~A 80 26.63 -2.06 11.69 26.94 -2.92 12.09 24.78 -1.46 10.17 24.50 -0.50 9.44 26.23 -1.91 10.30 26.48 -3.16 9.49 2 0 15.05-999 ?-999 ?-999 ? CL CL A 112 mGLU~A 81 23.87 -2.11 10.89 24.20 -2.89 11.42 22.29 -0.33 11.48 21.39 0.40 11.07 22.51 -1.70 10.90 21.65 -2.73 11.63 2 0 17.97-999 ?-999 ?-999 ? CL CL A 112 mGLU~A 82 23.11 0.04 12.46 23.79 -0.63 12.76 23.36 2.42 11.98 22.69 3.45 11.85 22.99 1.35 13.00 23.82 1.47 14.29 2 0 20.09-999 ?-999 ?-999 ? CL CL A 112 mLEU~A 83 24.43 2.20 11.24 24.94 1.37 11.48 23.72 3.24 9.13 23.42 4.32 8.63 24.80 3.11 10.17 26.13 2.70 9.51 3 0 17.96-999 ?-999 ?-999 ? CL CL A 112 mVAL~A 84 23.08 2.11 8.78 23.44 1.27 9.18 20.82 3.01 8.42 20.21 3.78 7.68 21.95 2.17 7.86 21.47 0.75 7.52 3 0 18.10-999 ?-999 ?-999 ? CL CL A 112 mMETA 85 20.49 2.81 9.69 21.03 2.10 10.15 19.81 5.05 10.37 18.93 5.94 10.44 19.44 3.55 10.34 19.23 2.94 11.72 2 0 21.81-999 ?-999 ?-999 ? CL CL A 112 mMETA 86 21.11 5.32 10.31 21.69 4.50 10.29 21.76 7.31 8.85 22.24 8.43 8.73 21.65 6.68 10.27 23.03 6.71 11.01 2 0 21.95-999 ?-999 ?-999 ? CL CL A 112 mGLY~A 87 21.36 6.59 7.78 21.05 5.67 8.01 22.43 6.55 5.49 22.60 7.04 4.38 21.36 7.09 6.41-999.99-999.99-999.99 1 0 20.74-999 ?-999 ?-999 ? CL CL A 112 mVAL~A 88 23.24 5.58 5.94 23.07 5.29 6.88 23.66 3.92 4.20 23.09 2.98 4.73 24.26 5.00 5.09 25.47 4.47 5.89 3 0 16.97-999 ?-999 ?-999 ? CL CL A 112 mPRO~A 89 23.84 4.03 2.86 24.29 4.86 2.52 24.00 1.57 2.40 25.22 1.54 2.62 23.35 2.90 2.03 23.75 3.32 0.60 3 0 15.43-999 ?-999 ?-999 ? CL CL A 112 mARG~A 90 23.19 0.50 2.44 22.23 0.72 2.26 24.85 -1.18 1.76 25.79 -1.82 2.24 23.69 -0.85 2.72 22.54 -1.90 2.72 2 0 13.35-999 ?-999 ?-999 ? CL CL A 112 mGLU~A 91 24.84 -0.73 0.47 24.04 -0.18 0.24 27.23 -0.26 -0.25 28.27 -0.58 -0.85 25.89 -1.00 -0.50 25.37 -0.76 -1.92 2 0 10.86-999 ?-999 ?-999 ? CL CL A 112 mASP~A 92 27.20 0.75 0.63 26.30 0.94 1.02 28.99 1.09 2.32 29.86 1.79 2.85 28.39 1.51 0.99 28.14 3.01 1.04 2 0 10.70-999 ?-999 ?-999 ? CL CL A 112 mILE^A 93 28.55 -0.05 2.83 27.75 -0.42 2.34 29.81 -2.00 3.56 29.18 -2.77 2.83 29.16 -0.70 4.00 28.10 -0.92 5.08 3 0 9.70-999 ?-999 ?-999 ? CL CL A 112 mVAL^A 94 31.05 -2.22 3.92 31.46 -1.45 4.41 32.03 -4.17 4.90 32.66 -3.56 5.82 31.74 -3.46 3.62 33.02 -3.23 2.78 3 0 6.43-999 ?-999 ?-999 ? CL CL A 112 mLEU^A 95 31.65 -5.44 5.03 31.13 -5.80 4.25 33.35 -6.80 6.12 33.55 -7.94 5.72 31.96 -6.22 6.21 30.89 -7.28 6.42 3 0 7.78-999 ?-999 ?-999 ? CL CL A 112 mGLY~A 96 34.34 -5.98 6.43 34.03 -5.06 6.67 36.01 -7.52 7.38 36.86 -8.37 7.13 35.74 -6.39 6.42-999.99-999.99-999.99 1 0 5.36-999 ?-999 ?-999 ? CL CL A 114 mLEU~A 97 35.21 -7.63 8.44 34.53 -6.90 8.53 34.68 -10.03 8.92 34.73 -11.01 9.68 35.30 -8.70 9.40 34.77 -8.25 10.77 3 0 7.76-999 ?-999 ?-999 ? CL CL A 114 mGLN~A 98 34.15 -10.09 7.70 34.06 -9.20 7.25 34.58 -11.58 5.85 35.06 -10.65 5.18 33.73 -11.34 7.08 32.26 -11.28 6.75 2 0 8.13-999 ?-999 ?-999 ? CL CL A 114 mALA~A 99 34.79 -12.87 5.56 34.24 -13.53 6.08 35.38 -12.65 3.20 34.19 -12.56 2.89 35.74 -13.25 4.55 35.83 -14.80 4.47 2 0 7.08-999 ?-999 ?-999 ? CL CL A 114 mPRO~A 100 36.38 -12.32 2.38 37.30 -12.54 2.71 35.09 -12.39 0.23 34.24 -11.74 -0.33 36.09 -11.69 1.10 37.47 -11.60 0.44 3 0 5.61-999 ?-999 ?-999 ? CL CL A 112 mTYR~A 101 35.15 -13.70 0.13 35.84 -14.12 0.73 32.81 -14.27 -0.44 31.93 -14.38 -1.32 34.28 -14.44 -0.79 34.60 -15.94 -0.78 3 0 8.00-999 ?-999 ?-999 ? CL CL A 112 mLYS~A 102 32.51 -13.92 0.81 33.31 -13.73 1.38 30.49 -12.49 1.07 29.28 -12.36 1.11 31.12 -13.84 1.27 31.06 -14.20 2.77 2 0 8.69-999 ?-999 ?-999 ? CL CL A 112 mARG~A 103 31.28 -11.46 0.88 32.23 -11.70 0.67 29.71 -9.77 -0.02 28.71 -9.07 0.31 30.77 -10.10 0.99 31.90 -9.05 0.94 2 0 6.03-999 ?-999 ?-999 ? CL CL A 112s mGLN~A 104 29.85 -10.25 -1.24 30.68 -10.79 -1.37 27.53 -10.69 -1.98 26.55 -10.44 -2.66 28.84 -9.99 -2.28 29.33 -10.29 -3.68 2 0 7.45-999 ?-999 ?-999 ? CL CL A 112 mTYR~A 105 27.53 -11.57 -0.99 28.41 -11.65 -0.52 25.83 -11.92 0.76 24.97 -12.60 1.32 26.36 -12.37 -0.61 26.75 -13.88 -0.62 3 0 10.65-999 ?-999 ?-999 ? CL CL A 112 mTHR~A 106 26.36 -10.86 1.32 27.16 -10.51 0.82 24.75 -9.24 2.20 24.49 -8.89 1.05 25.85 -10.24 2.54 26.99 -9.52 3.33 2 0 10.67-999 ?-999 ?-999 ? CL CL A 112 mASP~A 107 24.20 -8.68 3.28 24.50 -9.03 4.16 23.82 -6.28 2.73 23.09 -5.33 2.37 23.22 -7.62 3.14 22.40 -7.49 4.45 2 0 12.72-999 ?-999 ?-999 ? CL CL A 112 mTYR~A 108 25.15 -6.19 2.75 25.62 -7.06 2.90 26.55 -4.87 1.25 25.93 -5.23 0.24 25.83 -4.91 2.58 26.72 -4.66 3.79 3 0 10.14-999 ?-999 ?-999 ? CL CL A 112 mGLY~A 109 27.81 -4.43 1.20 28.26 -4.33 2.09 29.83 -4.72 -0.20 30.29 -5.49 0.63 28.47 -4.11 -0.04-999.99-999.99-999.99 1 0 7.23-999 ?-999 ?-999 ? CL CL A 112 mVAL~A 110 30.47 -4.37 -1.31 29.94 -3.77 -1.92 32.63 -3.63 -1.98 32.10 -2.56 -2.24 31.80 -4.84 -1.61 31.82 -5.84 -2.76 3 0 3.90-999 ?-999 ?-999 ? CL CL A 112 mALA~A 111 33.93 -3.79 -2.08 34.26 -4.67 -1.76 34.31 -2.30 -4.08 34.09 -1.16 -4.49 34.78 -2.70 -2.62 36.28 -3.21 -2.55 2 0 -4.22-999 ?-999 ?-999 ? CL CL A 112s mLYS~B 3 58.05 19.59 24.28 57.74 20.38 24.80 57.41 17.73 22.67 57.68 16.76 21.94 58.52 18.40 23.50 59.13 17.38 24.46 2 0 19.46-999 ?-999 ?-999 ? CL CL A 115 mLEU~B 4 56.18 18.22 22.75 56.11 19.07 23.27 55.25 17.41 20.60 55.20 16.31 20.04 55.06 17.51 22.11 53.68 18.11 22.44 3 0 16.10-999 ?-999 ?-999 ? CL CL A 115 mVAL~B 5 55.49 18.53 19.92 55.54 19.36 20.48 56.84 17.61 18.08 56.75 16.81 17.14 55.65 18.49 18.47 55.75 19.93 17.87 3 0 17.85-999 ?-999 ?-999 ? CL CL A 115 mLYS~B 6 57.95 17.72 18.80 57.86 18.41 19.53 58.88 15.38 18.62 59.28 14.59 17.74 59.16 16.91 18.56 60.22 17.25 19.60 2 0 20.06-999 ?-999 ?-999 ? CL CL A 115 mTYR~B 7 58.22 14.98 19.70 57.97 15.72 20.33 56.86 13.09 18.94 56.96 11.94 18.45 57.91 13.57 19.93 57.48 13.31 21.37 3 0 17.48-999 ?-999 ?-999 ? CL CL A 115 mGLN~B 8 55.89 13.93 18.57 55.88 14.78 19.09 55.69 13.23 16.20 55.40 12.23 15.51 54.93 13.56 17.49 53.90 14.67 17.22 2 0 15.53-999 ?-999 ?-999 ? CL CL A 115 mGLU~B 9 56.68 14.05 15.89 56.89 14.75 16.56 58.21 12.61 14.62 58.22 11.88 13.64 57.36 13.86 14.61 58.14 15.12 14.20 2 0 18.97-999 ?-999 ?-999 ? CL CL A 115 mLEU~B 10 58.85 12.32 15.73 58.71 12.97 16.47 58.85 9.85 15.78 59.21 8.90 15.13 59.69 11.14 15.85 60.55 11.15 17.13 3 0 19.98-999 ?-999 ?-999 ? CL CL A 115 mVAL~B 11 57.73 9.82 16.52 57.55 10.65 17.05 56.31 8.44 15.11 56.34 7.31 14.61 56.87 8.63 16.52 55.76 8.79 17.56 3 0 17.03-999 ?-999 ?-999 ? CL CL A 115 mLYS~B 12 55.85 9.50 14.46 55.86 10.36 14.97 56.43 8.87 12.15 56.15 7.99 11.32 55.37 9.38 13.09 54.79 10.70 12.59 2 0 17.53-999 ?-999 ?-999 ? CL CL A 115 mLYS~B 13 57.65 9.35 12.28 57.76 10.03 13.01 59.03 7.41 11.58 59.14 6.67 10.60 58.72 8.90 11.41 59.96 9.73 11.72 2 0 21.22-999 ?-999 ?-999 ? CL CL A 115 mLEU~B 14 59.13 6.98 12.83 58.99 7.68 13.53 58.34 4.65 12.59 58.63 3.62 11.96 59.42 5.60 13.11 59.58 5.44 14.63 3 0 21.15-999 ?-999 ?-999 ? CL CL A 115 mLEU~B 15 57.08 5.00 12.87 56.97 5.84 13.39 55.84 4.13 10.93 55.55 3.10 10.34 55.98 4.16 12.43 54.67 4.56 13.08 3 0 18.89-999 ?-999 ?-999 ? CL CL A 113 mTHR~B 16 56.03 5.29 10.31 56.16 6.08 10.90 57.14 4.41 8.27 56.90 3.74 7.27 56.04 5.34 8.85 56.11 6.78 8.36 2 0 21.13-999 ?-999 ?-999 ? CL CL A 113 mASN~B 17 58.34 4.40 8.84 58.46 5.03 9.61 58.94 2.06 8.35 59.10 1.34 7.38 59.37 3.51 8.33 60.67 3.63 9.19 2 0 22.89-999 ?-999 ?-999 ? CL CL A 113 mTYR~B 18 58.40 1.63 9.50 58.31 2.30 10.24 56.82 -0.02 8.66 56.84 -1.02 7.98 57.96 0.29 9.62 57.50 -0.04 11.02 3 0 19.92-999 ?-999 ?-999 ? CL CL A 113 mALA~B 19 55.81 0.87 8.58 55.91 1.71 9.11 55.04 0.49 6.25 54.52 -0.34 5.51 54.67 0.56 7.74 53.50 1.61 7.97 2 0 17.53-999 ?-999 ?-999 ? CL CL A 114 mSER~B 20 55.91 1.41 5.85 56.21 2.04 6.56 57.24 0.29 4.05 57.35 0.01 2.87 56.36 1.47 4.47 57.15 2.76 4.20 2 0 18.91-999 ?-999 ?-999 ? CL CL A 114 mASP~B 21 57.82 -0.38 5.03 57.60 -0.01 5.94 57.99 -2.88 4.93 58.56 -3.93 4.64 58.71 -1.54 4.81 59.85 -1.49 5.81 2 0 19.89-999 ?-999 ?-999 ? CL CL A 114 mASP~B 22 56.69 -2.86 5.28 56.33 -1.93 5.35 55.43 -4.64 4.20 54.69 -4.01 3.47 55.88 -4.06 5.52 54.73 -3.63 6.43 2 0 16.59-999 ?-999 ?-999 ? CL CL A 114 mVAL~B 23 55.86 -5.88 3.96 56.30 -6.29 4.75 54.54 -7.61 2.65 54.53 -8.60 1.91 55.71 -6.59 2.68 57.06 -7.24 2.29 3 0 15.90-999 ?-999 ?-999 ? CL CL A 114 mSER~B 24 53.57 -7.33 3.48 53.79 -6.59 4.11 51.84 -8.33 2.05 52.26 -7.66 1.10 52.31 -8.06 3.46 51.24 -7.17 4.07 2 0 12.47-999 ?-999 ?-999 ? CL CL A 114 mASP~B 25 50.92 -9.26 1.90 50.68 -9.77 2.73 49.08 -8.69 0.30 48.57 -7.97 1.18 50.36 -9.48 0.56 50.26 -10.95 0.20 2 0 10.99-999 ?-999 ?-999 ? CL CL A 114 mGLN~B 26 48.59 -8.75 -0.91 49.05 -9.42 -1.49 46.23 -8.16 -0.51 45.36 -7.31 -0.50 47.49 -7.93 -1.35 47.15 -8.18 -2.82 2 0 8.90-999 ?-999 ?-999 ? CL CL A 114 mASP~B 27 46.15 -9.28 0.21 46.96 -9.86 0.16 45.03 -9.04 2.41 44.05 -9.16 3.16 44.97 -9.58 1.00 44.77 -11.12 1.01 2 0 5.90-999 ?-999 ?-999 ? CL CL A 114 mVAL^B 28 46.15 -8.44 2.78 46.87 -8.45 2.09 46.72 -6.36 3.89 47.73 -6.05 3.32 46.31 -7.82 4.08 47.36 -8.58 4.88 3 0 6.52-999 ?-999 ?-999 ? CL CL A 114 mGLU^B 29 45.88 -5.47 4.36 45.05 -5.87 4.74 47.12 -3.68 5.45 46.89 -4.00 6.60 46.15 -4.05 4.32 44.86 -3.20 4.44 2 0 7.34-999 ?-999 ?-999 ? CL CL A 114 mVAL^B 30 48.13 -2.90 5.10 48.22 -2.77 4.12 48.45 -0.91 6.32 48.33 -0.09 5.39 49.03 -2.28 6.03 50.48 -2.19 5.52 3 0 11.00-999 ?-999 ?-999 ? CL CL A 114 mGLN^B 31 48.08 -0.66 7.57 48.23 -1.41 8.22 48.46 1.41 8.83 49.10 0.87 9.74 47.51 0.65 7.93 46.17 0.51 8.65 2 0 12.25-999 ?-999 ?-999 ? CL CL A 114 mLEU^B 32 48.54 2.71 8.56 48.09 2.97 7.70 48.14 4.57 9.95 47.38 5.20 9.20 49.21 3.66 9.40 50.23 4.44 8.56 3 0 15.90-999 ?-999 ?-999 ? CL CL A 113 mILE^B 33 48.07 4.66 11.27 48.83 4.21 11.74 47.65 6.41 12.81 48.37 6.12 13.77 46.98 5.37 11.94 46.13 4.41 12.76 3 0 13.55-999 ?-999 ?-999 ? CL CL A 115 mLEU^B 34 47.40 7.67 12.48 46.77 7.77 11.71 46.90 9.70 13.68 46.35 10.48 12.90 48.01 8.78 13.18 48.97 9.52 12.26 3 0 12.45-999 ?-999 ?-999 ? CL CL A 115 mASP^B 35 46.59 9.66 14.95 47.09 8.96 15.45 46.40 11.59 16.35 46.90 11.32 17.43 45.61 10.56 15.56 44.65 9.76 16.46 2 0 9.33-999 ?-999 ?-999 ? CL CL A 115 mTHR~B 36 46.53 12.77 15.76 46.04 12.86 14.89 46.58 14.68 17.36 47.21 15.54 17.99 47.32 13.83 16.35 47.88 14.75 15.26 2 0 10.60-999 ?-999 ?-999 ? CL CL A 115 mGLU~B 37 45.27 14.49 17.48 44.90 13.84 16.82 44.64 14.49 19.82 45.06 15.11 20.78 44.47 15.19 18.49 43.00 15.26 18.09 2 0 8.66-999 ?-999 ?-999 ? CL CL A 115 mARG~B 38 44.35 13.19 19.86 44.09 12.80 18.97 45.76 11.66 21.22 45.98 10.98 22.24 44.43 12.41 21.10 43.22 11.48 21.20 2 0 5.23-999 ?-999 ?-999 ? CL CL A 115 mASN~B 39 46.64 11.85 20.25 46.28 12.40 19.50 48.07 9.80 20.46 48.71 9.25 21.35 48.01 11.31 20.29 48.85 12.04 21.38 2 0 7.75-999 ?-999 ?-999 ? CL CL A 115 mHIS^B 40 47.46 9.12 19.49 46.98 9.72 18.85 48.01 7.34 17.98 47.51 7.89 16.99 47.49 7.65 19.37 46.09 7.07 19.51 3 0 -7.58-999 ?-999 ?-999 ? CL CL A 115s mTYR^B 41 49.03 6.47 17.90 49.27 6.01 18.75 49.97 4.73 16.51 50.53 4.08 17.41 49.73 6.22 16.64 51.07 6.92 16.66 3 0 11.27-999 ?-999 ?-999 ? CL CL A 115 mGLN^B 42 49.54 4.14 15.40 49.21 4.77 14.70 50.02 2.29 13.83 49.80 3.00 12.84 49.57 2.70 15.23 48.18 2.11 15.42 2 0 12.56-999 ?-999 ?-999 ? CL CL A 113 mTRP^B 43 50.63 1.11 13.75 50.92 0.77 14.65 50.12 -0.93 12.63 50.33 -1.67 13.58 50.88 0.38 12.52 52.41 0.14 12.40 3 0 13.14-999 ?-999 ?-999 ? CL CL A 113 mMETB 44 49.18 -1.15 11.69 49.17 -0.44 10.99 48.45 -3.24 10.50 48.84 -2.78 9.40 48.26 -2.31 11.68 46.81 -1.87 11.49 2 0 10.76-999 ?-999 ?-999 ? CL CL A 113 mASN^B 45 48.01 -4.49 10.66 47.86 -4.77 11.61 46.31 -5.80 9.65 45.90 -6.35 10.69 47.77 -5.35 9.53 48.65 -6.62 9.54 2 0 10.40-999 ?-999 ?-999 ? CL CL A 114 mVAL^B 46 45.53 -5.62 8.58 46.02 -5.30 7.77 43.69 -6.54 7.27 43.76 -5.92 6.21 44.08 -5.88 8.58 43.29 -4.58 8.75 3 0 7.06-999 ?-999 ?-999 ? CL CL A 114 mGLY^B 47 43.26 -7.80 7.33 43.26 -8.20 8.25 42.61 -9.96 6.38 42.09 -10.31 7.43 42.85 -8.50 6.13-999.99-999.99-999.99 1 0 4.27-999 ?-999 ?-999 ? CL CL A 114 mTRP^B 48 42.94 -10.79 5.40 43.41 -10.34 4.65 43.76 -13.00 4.82 44.42 -12.53 3.92 42.63 -12.21 5.43 41.34 -12.50 4.64 3 0 -5.79-999 ?-999 ?-999 ? CL CL A 114s mGLN~B 49 43.94 -14.20 5.36 43.38 -14.34 6.17 43.98 -16.48 4.67 43.72 -17.17 5.64 44.85 -15.22 4.81 46.04 -15.41 5.76 2 0 9.22-999 ?-999 ?-999 ? CL CL A 114 mGLY~B 50 43.47 -16.73 3.47 43.84 -16.18 2.72 41.24 -17.45 4.24 40.77 -16.32 4.18 42.42 -17.79 3.36-999.99-999.99-999.99 1 0 10.46-999 ?-999 ?-999 ? CL CL A 114 mLEU~B 51 40.82 -18.36 5.10 41.36 -19.21 5.06 40.17 -17.63 7.34 39.38 -17.58 8.30 39.69 -18.16 6.02 38.90 -19.45 6.22 3 0 10.88-999 ?-999 ?-999 ? CL CL A 114 mASN^B 52 41.45 -17.30 7.47 42.01 -17.46 6.65 41.90 -15.23 8.71 42.51 -14.60 7.86 41.97 -16.74 8.71 43.44 -17.14 8.89 2 0 10.83-999 ?-999 ?-999 ? CL CL A 114 mARG^B 53 41.24 -14.65 9.69 40.79 -15.30 10.31 42.53 -12.71 10.35 42.98 -13.16 11.40 41.19 -13.19 9.84 40.08 -12.79 10.78 2 0 8.75-999 ?-999 ?-999 ? CL CL A 114 mILE^B 54 43.11 -11.74 9.67 42.63 -11.53 8.83 43.89 -9.71 10.66 43.34 -8.86 9.91 44.35 -11.07 10.13 45.37 -10.89 9.03 3 0 8.94-999 ?-999 ?-999 ? CL CL A 114 mTYR^B 55 44.05 -9.48 11.95 44.47 -10.24 12.46 44.59 -8.02 13.73 44.41 -8.60 14.80 43.66 -8.23 12.56 42.18 -8.20 12.99 3 0 7.26-999 ?-999 ?-999 ? CL CL A 113 mARG^B 56 45.58 -7.17 13.53 45.59 -6.75 12.62 47.12 -5.53 14.51 47.26 -4.90 13.44 46.56 -6.92 14.57 47.68 -7.95 14.56 2 0 6.69-999 ?-999 ?-999 ? CL CL A 113 mCYH^B 57 47.44 -5.03 15.68 47.07 -5.52 16.46 49.70 -4.31 16.07 49.94 -4.98 17.05 48.29 -3.86 15.77 47.80 -2.89 16.83 2 0 7.73-999 ?-999 ?-999 ? CL CL A 113 mVAL^B 58 50.60 -3.94 15.16 50.26 -3.34 14.44 52.76 -3.53 16.25 53.49 -4.05 17.11 51.97 -4.40 15.29 52.69 -4.51 13.91 3 0 11.03-999 ?-999 ?-999 ? CL CL A 113 mILE^B 59 52.68 -2.21 16.12 52.20 -1.90 15.30 52.23 -0.20 17.37 51.60 0.29 16.44 53.24 -1.31 17.08 54.60 -0.67 16.61 3 0 12.61-999 ?-999 ?-999 ? CL CL A 113 mHIS^B 60 52.11 0.18 18.63 52.67 -0.37 19.25 52.05 2.17 19.99 52.60 1.67 20.99 51.27 1.26 19.07 50.07 0.65 19.81 3 0 12.07-999 ?-999 ?-999 ? CL CL A 113 mPHE^B 61 52.06 3.47 19.70 51.64 3.69 18.82 51.58 5.51 20.90 50.85 5.97 19.99 52.62 4.49 20.58 53.76 5.27 19.92 3 0 12.45-999 ?-999 ?-999 ? CL CL A 115 mASP^B 62 51.49 5.92 22.17 51.98 5.33 22.81 51.71 8.17 23.02 52.87 7.87 23.35 50.74 7.10 22.59 49.84 6.77 23.75 2 0 9.54-999 ?-999 ?-999 ? CL CL A 115 mILE^B 63 51.24 9.42 23.03 50.37 9.54 22.56 51.06 11.05 24.76 49.96 11.51 24.42 52.00 10.50 23.72 52.47 11.55 22.76 3 0 10.63-999 ?-999 ?-999 ? CL CL A 115 mLYS~B 64 51.53 11.08 26.01 52.51 10.87 26.08 51.61 12.19 28.10 52.70 11.73 28.44 50.73 11.38 27.19 50.31 10.09 27.91 2 0 10.14-999 ?-999 ?-999 ? CL CL A 115 mASP~B 65 51.18 13.40 28.47 50.37 13.71 27.97 53.33 14.17 29.32 54.13 13.91 30.25 51.84 14.17 29.53 51.48 13.58 30.88 2 0 12.92-999 ?-999 ?-999 ? CL CL A 115 mGLY~B 66 53.72 14.50 28.11 52.96 14.60 27.47 55.99 13.46 27.58 57.22 13.60 27.40 55.13 14.70 27.78-999.99-999.99-999.99 1 0 15.32-999 ?-999 ?-999 ? CL CL A 115 mLYS^B 67 55.37 12.27 27.58 54.38 12.30 27.71 55.52 10.18 26.29 54.34 10.23 26.04 56.11 11.03 27.39 56.19 10.26 28.68 2 0 15.21-999 ?-999 ?-999 ? CL CL A 115 mILE^B 68 56.37 9.38 25.68 57.32 9.47 26.00 55.72 7.09 25.31 56.63 6.56 25.94 55.95 8.45 24.64 57.01 8.33 23.58 3 0 14.51-999 ?-999 ?-999 ? CL CL A 115 mTRP^B 69 54.51 6.56 25.16 53.89 7.14 24.64 54.14 4.22 24.62 53.39 4.29 23.67 54.15 5.26 25.71 52.77 5.27 26.34 3 0 13.36-999 ?-999 ?-999 ? CL CL A 115 mLEU^B 70 54.96 3.18 24.79 55.59 3.29 25.56 53.86 1.06 24.46 54.00 0.53 25.58 54.90 2.01 23.91 56.26 1.28 23.87 3 0 15.15-999 ?-999 ?-999 ? CL CL A 115 mGLN^B 71 52.77 0.84 23.70 52.81 1.27 22.80 51.58 -1.34 23.57 50.90 -2.22 24.11 51.64 0.05 24.16 50.35 0.79 23.84 2 0 12.61-999 ?-999 ?-999 ? CL CL A 113 mGLN^B 72 52.28 -1.58 22.46 52.87 -0.82 22.16 53.44 -2.90 20.89 53.80 -1.93 20.23 52.20 -2.84 21.76 50.95 -2.91 20.92 2 0 11.14-999 ?-999 ?-999 ? CL CL A 113 mASN^B 73 54.04 -4.09 20.85 53.66 -4.75 21.50 55.17 -5.89 19.61 55.66 -6.72 20.40 55.17 -4.40 19.95 56.51 -3.97 20.54 2 0 13.42-999 ?-999 ?-999 ? CL CL A 113 mLEU~B 74 54.67 -6.24 18.44 54.33 -5.45 17.92 55.87 -7.98 17.15 56.02 -9.14 16.72 54.63 -7.63 17.95 53.41 -7.89 17.12 3 0 12.87-999 ?-999 ?-999 ? CL CL A 113 mTHR~B 75 56.76 -7.03 16.92 56.51 -6.13 17.29 59.02 -7.97 17.06 58.90 -7.96 18.28 57.98 -7.32 16.17 58.62 -6.03 15.59 2 0 16.41-999 ?-999 ?-999 ? CL CL A 113 mASP~B 76 60.05 -8.52 16.41 59.91 -8.56 15.42 62.34 -7.90 17.17 63.56 -8.17 17.25 61.28 -9.01 17.09 61.85 -10.26 16.38 2 0 19.68-999 ?-999 ?-999 ? CL CL A 113 mARG~B 77 61.90 -6.65 17.13 60.91 -6.56 17.00 62.45 -4.71 18.51 61.54 -5.08 19.26 62.78 -5.52 17.26 62.71 -4.69 15.98 2 0 20.99-999 ?-999 ?-999 ? CL CL A 113 mASN~B 78 63.19 -3.63 18.75 63.82 -3.40 18.01 62.78 -1.40 19.64 63.65 -0.56 19.65 63.08 -2.86 19.97 64.39 -3.02 20.77 2 0 21.47-999 ?-999 ?-999 ? CL CL A 113 mPRO~B 79 61.51 -1.07 19.28 60.84 -1.82 19.30 61.48 1.38 19.99 61.75 2.53 19.69 61.21 0.33 18.91 59.72 0.27 18.47 3 0 20.43-999 ?-999 ?-999 ? CL CL A 113 mALA~B 80 61.39 0.99 21.26 61.08 0.05 21.40 63.16 2.32 22.24 63.50 3.50 22.27 61.72 1.92 22.34 61.47 1.30 23.73 2 0 21.50-999 ?-999 ?-999 ? CL CL A 115 mGLU~B 81 64.06 1.35 22.01 63.70 0.42 21.96 65.77 2.49 20.60 66.67 3.33 20.51 65.48 1.72 21.88 66.37 0.48 21.99 2 0 25.04-999 ?-999 ?-999 ? CL CL A 113 mGLU~B 82 64.99 2.23 19.57 64.33 1.48 19.70 64.79 4.43 18.56 65.49 5.29 18.03 65.10 2.98 18.35 64.27 2.35 17.22 2 0 24.99-999 ?-999 ?-999 ? CL CL A 115 mLEU~B 83 63.74 4.72 19.32 63.19 3.93 19.61 64.56 6.77 20.49 64.83 7.95 20.29 63.44 6.09 19.69 62.15 6.17 20.52 3 0 22.53-999 ?-999 ?-999 ? CL CL A 115 mVAL~B 84 65.19 5.99 21.38 64.82 5.07 21.48 67.47 6.80 21.21 68.08 7.89 21.33 66.34 6.47 22.14 66.80 5.44 23.16 3 0 25.05-999 ?-999 ?-999 ? CL CL A 115 mMETB 85 67.73 5.89 20.28 67.11 5.10 20.33 68.56 7.28 18.44 69.54 7.90 17.99 68.79 6.01 19.30 68.86 4.67 18.51 2 0 27.85-999 ?-999 ?-999 ? CL CL A 115 mMETB 86 67.29 7.68 18.26 66.63 7.05 18.68 66.70 10.14 18.42 66.29 11.18 17.93 66.84 8.86 17.57 65.48 8.55 16.91 2 0 26.11-999 ?-999 ?-999 ? CL CL A 115 mGLY~B 87 67.01 10.05 19.71 67.14 9.12 20.04 66.13 11.43 21.68 66.12 12.46 22.34 67.13 11.25 20.54-999.99-999.99-999.99 1 0 25.96-999 ?-999 ?-999 ? CL CL A 115 mVAL~B 88 65.25 10.45 21.93 65.28 9.69 21.28 65.05 9.97 24.31 65.61 8.89 24.26 64.33 10.51 23.06 63.06 9.69 22.78 3 0 22.91-999 ?-999 ?-999 ? CL CL A 115 mPRO~B 89 65.10 10.75 25.41 64.71 11.67 25.35 64.88 9.10 27.14 63.67 9.17 27.06 65.71 10.19 26.58 65.75 11.37 27.58 3 0 24.43-999 ?-999 ?-999 ? CL CL A 115 mARG~B 90 65.52 8.10 27.72 66.52 8.20 27.75 63.77 7.30 29.31 62.76 6.58 29.40 64.83 6.95 28.28 65.81 5.92 28.83 2 0 23.88-999 ?-999 ?-999 ? CL CL A 115 mGLU~B 91 63.97 8.37 30.09 64.82 8.87 29.93 61.67 9.22 30.49 60.66 9.23 31.18 62.99 8.75 31.09 63.53 9.84 32.04 2 0 22.72-999 ?-999 ?-999 ? CL CL A 115 mASP~B 92 61.66 9.56 29.20 62.55 9.44 28.76 59.78 8.99 27.69 58.90 9.31 26.88 60.47 10.07 28.51 60.85 11.25 27.62 2 0 19.61-999 ?-999 ?-999 ? CL CL A 115 mILE^B 93 60.21 7.74 27.90 61.03 7.69 28.47 58.93 5.77 28.45 59.56 5.51 29.48 59.53 6.57 27.34 60.50 5.66 26.54 3 0 18.57-999 ?-999 ?-999 ? CL CL A 115 mVAL^B 94 57.64 5.44 28.29 57.20 5.84 27.49 56.62 3.28 28.55 55.98 3.29 27.52 56.99 4.57 29.26 55.74 5.22 29.89 3 0 17.05-999 ?-999 ?-999 ? CL CL A 115 mLEU^B 95 57.01 2.15 29.14 57.58 2.28 29.95 55.22 0.48 29.11 55.02 -0.21 30.08 56.63 0.86 28.63 57.65 -0.18 29.09 3 0 17.89-999 ?-999 ?-999 ? CL CL A 115 mGLY~B 96 54.22 0.99 28.42 54.49 1.61 27.69 52.50 -0.81 28.65 51.63 -1.29 29.36 52.83 0.66 28.74-999.99-999.99-999.99 1 0 14.95-999 ?-999 ?-999 ? CL CL A 115 mLEU~B 97 53.22 -1.51 27.78 53.89 -0.97 27.27 53.69 -3.76 28.68 53.59 -4.95 28.63 53.04 -2.92 27.59 53.56 -3.32 26.20 3 0 14.27-999 ?-999 ?-999 ? CL CL A 113 mGLN~B 98 54.33 -3.10 29.67 54.37 -2.11 29.50 54.04 -3.35 32.05 53.53 -2.26 32.16 54.90 -3.73 30.86 56.33 -3.21 31.08 2 0 17.56-999 ?-999 ?-999 ? CL CL A 113 mALA~B 99 53.86 -4.30 32.99 54.32 -5.18 32.82 53.51 -2.81 34.94 54.70 -2.59 35.11 53.04 -4.05 34.15 53.04 -5.33 35.07 2 0 18.67-999 ?-999 ?-999 ? CL CL A 113 mPRO~B 100 52.58 -1.96 35.36 51.63 -2.24 35.21 53.99 -0.79 37.14 54.89 0.05 37.21 52.98 -0.71 36.01 51.64 -0.12 36.49 3 0 19.41-999 ?-999 ?-999 ? CL CL A 115 mTYR~B 101 53.88 -1.80 37.98 53.20 -2.49 37.75 56.20 -2.01 38.75 57.11 -1.71 39.50 54.72 -1.83 39.15 54.25 -2.92 40.13 3 0 23.02-999 ?-999 ?-999 ? CL CL A 115 mLYS~B 102 56.46 -2.53 37.55 55.65 -2.69 36.99 58.60 -1.57 36.70 59.85 -1.54 36.76 57.83 -2.81 37.14 57.83 -3.78 35.96 2 0 24.13-999 ?-999 ?-999 ? CL CL A 113 mARG~B 103 57.86 -0.55 36.25 56.90 -0.61 36.51 59.48 1.32 36.20 60.51 1.71 35.63 58.43 0.53 35.45 57.30 1.45 34.93 2 0 22.26-999 ?-999 ?-999 ? CL CL A 115 mGLN~B 104 59.27 1.55 37.50 58.42 1.16 37.86 61.60 1.61 38.46 62.57 2.22 38.92 60.26 2.33 38.28 59.74 2.74 39.65 2 0 24.66-999 ?-999 ?-999 ? CL CL A 115 mTYR~B 105 61.62 0.32 38.13 60.73 -0.04 37.83 63.47 -0.69 36.81 64.64 -1.08 36.74 62.83 -0.50 38.19 62.48 -1.86 38.79 3 0 27.47-999 ?-999 ?-999 ? CL CL A 115 mTHR~B 106 62.69 -0.47 35.74 61.73 -0.32 35.96 64.16 0.73 34.20 64.36 1.55 35.11 63.20 -0.45 34.37 62.08 -0.34 33.27 2 0 25.96-999 ?-999 ?-999 ? CL CL A 115 mASP~B 107 64.77 0.79 33.02 64.59 0.02 32.41 64.82 3.00 31.95 65.43 3.92 31.43 65.62 1.92 32.69 66.77 1.47 31.78 2 0 26.70-999 ?-999 ?-999 ? CL CL A 115 mTYR~B 108 63.49 2.88 31.87 63.11 2.07 32.31 61.95 4.71 32.23 62.40 4.77 33.36 62.69 3.88 31.16 61.77 3.21 30.11 3 0 23.04-999 ?-999 ?-999 ? CL CL A 115 mGLY~B 109 60.83 5.34 31.89 60.51 5.14 30.97 58.89 5.70 33.32 58.43 4.62 32.98 60.15 6.24 32.79-999.99-999.99-999.99 1 0 20.93-999 ?-999 ?-999 ? CL CL A 115 mVAL~B 110 58.32 6.50 34.20 58.90 7.27 34.48 56.12 7.49 34.30 56.63 8.56 33.91 56.99 6.29 34.72 57.01 6.13 36.27 3 0 19.18-999 ?-999 ?-999 ? CL CL A 115 mALA~B 111 54.81 7.32 34.39 54.56 6.47 34.86 54.27 9.73 34.03 54.38 10.19 35.18 53.85 8.28 33.85 52.49 8.08 34.49 2 0 15.97-999 ?-999 ?-999 ? CL CL A 115