HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-NOV-06 2NS9 COMPND HYPOTHETICAL PROTEIN APE2225; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AEROPYRUM PERNIX; SOURCE 3 ORGANISM_TAXID: 56636; SOURCE 4 GENE: APE2225; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PSGX4 AUTHOR X.JIN,A.BERA,S.WASSERMAN,D.SMITH,J.M.SAUDER,S.K.BURLEY,L.SHAPIRO,NEW AUTHOR 2 YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET PO4 A 157 5 HET PO4 B 157 5 SITE 1 AC1 6 LEU A 65 ARG A 66 GLY A 92 ALA A 93 SITE 1 AC2 4 GLY B 92 ALA B 93 GLY B 94 SER B 95 mALA.A 5 71.38 -7.29 35.41 72.18 -7.47 35.98 70.40 -7.36 33.08 71.55 -7.35 32.60 70.17 -7.02 34.57 69.70 -5.55 34.73 2 0 23.31-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY^A 6 69.31 -7.70 32.38 68.49 -7.78 32.95 67.87 -7.70 30.40 66.91 -8.29 30.93 69.29 -7.92 30.93-999.99-999.99-999.99 1 0 20.59-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^A 7 67.71 -6.86 29.37 68.56 -6.52 28.97 66.43 -6.32 27.33 67.52 -6.23 26.73 66.39 -6.47 28.87 65.86 -5.14 29.52 3 0 17.40-999 ?-999 ?-999 ? O1 PO4 A 157 mTRP^A 8 65.27 -6.39 26.70 64.48 -6.57 27.30 63.85 -5.75 24.68 62.80 -5.90 25.31 65.18 -6.23 25.24 65.63 -7.53 24.55 3 0 15.23-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY^A 9 63.89 -5.19 23.47 64.82 -5.05 23.13 63.04 -4.90 21.23 64.20 -5.13 20.88 62.68 -4.81 22.71-999.99-999.99-999.99 1 0 12.86-999 ?-999 ?-999 ? O1 PO4 A 157 mLEU^A 10 62.05 -4.75 20.36 61.17 -4.56 20.80 62.09 -3.54 18.24 61.35 -2.68 18.72 62.25 -4.87 18.91 61.24 -5.85 18.30 3 0 12.85-999 ?-999 ?-999 ? O1 PO4 A 157 mLYS^A 11 62.87 -3.36 17.17 63.51 -4.11 17.04 62.38 -2.83 14.97 62.88 -3.88 14.56 62.81 -2.22 16.28 64.22 -1.66 16.06 2 0 15.20-999 ?-999 ?-999 ? O1 PO4 A 157 mVAL^A 12 61.55 -2.12 14.23 61.28 -1.23 14.61 61.03 -1.55 11.90 60.71 -0.38 12.22 61.09 -2.65 12.95 59.67 -3.30 13.12 3 0 15.39-999 ?-999 ?-999 ? O1 PO4 A 157 mARG^A 13 61.35 -1.88 10.66 61.79 -2.77 10.58 60.53 -1.75 8.36 61.11 -2.78 7.98 61.08 -0.96 9.54 62.38 -0.23 9.11 2 0 18.31-999 ?-999 ?-999 ? O1 PO4 A 157 mTYR^A 14 59.44 -1.28 7.78 59.03 -0.50 8.25 58.79 -0.68 5.55 58.51 0.47 5.92 58.91 -1.83 6.55 57.52 -2.44 6.81 3 0 19.13-999 ?-999 ?-999 ? O1 PO4 A 157 mGLU^A 15 59.00 -0.98 4.26 59.34 -1.91 4.09 58.20 -0.69 2.00 58.56 -1.86 1.73 58.73 0.00 3.23 59.98 0.85 2.89 2 0 22.52-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY^A 16 57.40 0.03 1.23 57.21 0.96 1.54 56.04 0.44 -0.77 56.03 1.63 -0.47 56.86 -0.57 0.01-999.99-999.99-999.99 1 0 24.55-999 ?-999 ?-999 ? O1 PO4 A 157 mSER^A 17 55.37 -0.07 -1.79 55.52 -1.04 -1.98 53.50 -0.10 -3.26 53.73 -1.30 -3.43 54.50 0.79 -2.56 55.31 1.63 -3.54 2 0 26.70-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE^A 18 52.36 0.48 -3.64 52.30 1.45 -3.39 50.59 0.73 -5.22 50.77 1.92 -5.05 51.32 -0.25 -4.34 50.33 -0.98 -3.38 3 0 27.69-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 19 49.81 0.22 -6.16 49.72 -0.78 -6.13 47.64 0.91 -7.04 47.14 -0.18 -6.72 49.13 1.08 -7.13 49.61 0.81 -8.55 2 0 30.64-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 20 46.93 2.00 -7.31 47.48 2.82 -7.45 45.04 2.82 -8.57 45.82 3.64 -9.11 45.48 1.99 -7.38 44.83 2.53 -6.09 3 0 31.34-999 ?-999 ?-999 ? O2 PO4 A 157 mSER.A 21 43.80 2.58 -8.98 43.28 1.98 -8.38 42.76 4.59 -10.02 42.56 5.37 -11.00 43.26 3.17 -10.23 42.11 2.30 -10.75 2 0 34.69-999 ?-999 ?-999 ? O2 PO4 A 157 mLYS.A 22 42.54 4.92 -8.75 42.80 4.22 -8.09 43.01 7.30 -8.50 44.23 7.06 -8.45 41.97 6.20 -8.37 41.44 6.13 -6.94 2 0 34.24-999 ?-999 ?-999 ? O2 PO4 A 157 mTHR~A 23 42.49 8.52 -8.60 41.50 8.53 -8.56 44.02 10.02 -7.48 43.56 9.59 -6.40 43.30 9.73 -8.77 42.42 10.94 -9.20 2 0 35.84-999 ?-999 ?-999 ? O2 PO4 A 157 mPRO~A 24 45.18 10.70 -7.54 45.53 10.94 -8.45 44.92 11.78 -5.29 44.95 11.47 -4.10 45.82 11.03 -6.27 47.07 11.83 -6.69 3 0 34.01-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU~A 25 44.09 12.71 -5.77 44.16 12.86 -6.76 42.21 12.49 -4.14 41.97 12.69 -2.94 43.16 13.44 -4.89 42.39 14.59 -5.64 2 0 34.58-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU~A 26 41.63 11.52 -4.84 41.91 11.52 -5.81 41.41 9.65 -3.26 40.90 9.34 -2.16 40.68 10.56 -4.27 40.08 9.69 -5.38 2 0 33.00-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL~A 27 42.61 9.22 -3.63 42.91 9.52 -4.53 43.81 9.13 -1.49 43.73 8.61 -0.35 43.38 8.36 -2.73 44.61 7.75 -3.48 3 0 29.99-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE~A 28 44.31 10.35 -1.66 44.32 10.67 -2.61 43.62 11.38 0.49 43.78 11.29 1.69 44.78 11.10 -0.49 45.44 12.42 -0.93 3 0 29.46-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU~A 29 42.47 11.71 -0.06 42.48 11.77 -1.06 40.93 10.73 1.61 40.70 10.84 2.79 41.29 11.97 0.76 40.11 12.42 -0.11 2 0 29.79-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE~A 30 40.93 9.56 0.99 41.14 9.62 0.01 41.65 8.05 2.80 41.29 7.76 3.92 40.63 8.32 1.68 40.64 7.18 0.68 3 0 27.10-999 ?-999 ?-999 ? O2 PO4 A 157 mLEU~A 31 42.94 8.16 2.46 43.09 8.48 1.53 44.23 8.83 4.51 45.00 8.55 5.46 44.02 7.82 3.40 45.32 7.61 2.65 3 0 24.59-999 ?-999 ?-999 ? O2 PO4 A 157 mTHR~A 32 43.52 9.95 4.40 43.02 10.02 3.54 42.14 11.11 6.16 41.92 12.08 6.91 43.49 10.96 5.47 44.08 12.29 5.03 2 0 25.25-999 ?-999 ?-999 ? O2 PO4 A 157 mASP~A 33 41.24 10.13 5.95 41.56 9.39 5.36 39.77 8.91 7.43 39.45 7.88 6.91 39.90 10.16 6.56 38.77 10.20 5.47 2 0 25.05-999 ?-999 ?-999 ? O2 PO4 A 157 mPRO~A 34 40.10 8.98 8.76 40.33 9.88 9.12 38.78 6.99 9.55 38.81 5.80 9.71 40.09 7.74 9.55 40.47 8.21 10.96 3 0 21.48-999 ?-999 ?-999 ? O2 PO4 A 157 mLYS~A 35 37.63 7.68 9.43 37.72 8.67 9.37 36.30 6.03 8.20 35.73 4.94 8.27 36.36 6.97 9.41 35.16 7.91 9.40 2 0 22.90-999 ?-999 ?-999 ? O2 PO4 A 157 mARG~A 36 36.93 6.44 7.09 37.39 7.32 7.18 38.03 4.57 5.91 37.78 3.38 5.68 36.92 5.63 5.88 37.12 6.55 4.66 2 0 24.08-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE~A 37 39.25 5.01 6.16 39.31 5.99 6.35 40.42 3.00 7.25 40.96 1.88 7.06 40.39 4.04 6.13 41.76 4.73 5.89 3 0 21.49-999 ?-999 ?-999 ? O2 PO4 A 157 mSER~A 38 39.77 3.29 8.39 39.34 4.19 8.43 39.05 1.02 9.01 39.39 -0.06 9.46 39.73 2.33 9.48 39.03 2.91 10.72 2 0 18.48-999 ?-999 ?-999 ? O2 PO4 A 157 mARG~A 39 38.14 1.13 8.04 38.00 2.05 7.69 38.34 -0.97 6.72 37.96 -2.11 6.44 37.44 -0.07 7.55 36.21 0.32 6.72 2 0 20.09-999 ?-999 ?-999 ? O3 PO4 A 157 mALA~A 40 39.50 -0.47 6.30 39.62 0.50 6.51 41.17 -2.33 6.51 41.69 -3.36 6.04 40.49 -1.31 5.60 41.55 -0.43 4.91 2 0 19.69-999 ?-999 ?-999 ? O3 PO4 A 157 mPHE~A 41 41.16 -2.07 7.82 40.66 -1.24 8.07 41.06 -4.18 9.07 39.82 -4.16 9.23 41.82 -2.93 8.79 42.10 -2.21 10.11 3 0 15.88-999 ?-999 ?-999 ? O3 PO4 A 157 mPRO.A 42 41.79 -5.29 9.09 42.77 -5.24 8.89 40.66 -6.44 10.87 41.33 -5.86 11.70 41.09 -6.48 9.39 42.14 -7.57 9.10 3 0 14.68-999 ?-999 ?-999 ? O3 PO4 A 157 mGLY.A 43 39.51 -6.97 11.17 38.99 -7.33 10.40 38.71 -5.62 13.11 38.66 -5.41 14.32 39.09 -6.99 12.57-999.99-999.99-999.99 1 0 13.20-999 ?-999 ?-999 ? O3 PO4 A 157 mPHE^A 44 38.40 -4.70 12.21 38.50 -4.99 11.26 36.76 -3.50 13.64 35.83 -4.29 13.41 37.94 -3.37 12.65 37.47 -2.56 11.43 3 0 14.93-999 ?-999 ?-999 ? O3 PO4 A 157 mLYS^A 45 36.79 -2.73 14.73 37.62 -2.18 14.82 35.11 -1.31 15.81 33.88 -1.18 15.75 35.71 -2.71 15.70 36.21 -3.18 17.08 2 0 15.25-999 ?-999 ?-999 ? O3 PO4 A 157 mSER^A 46 35.95 -0.28 15.97 36.92 -0.53 16.01 36.54 2.14 15.81 37.78 1.84 15.87 35.43 1.10 16.08 34.82 1.34 17.46 2 0 17.08-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 47 36.12 3.35 15.53 35.13 3.43 15.45 36.50 5.72 16.00 35.29 5.99 15.96 37.05 4.45 15.35 37.38 4.66 13.84 3 0 18.01-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 48 37.40 6.52 16.57 38.32 6.13 16.59 37.96 8.85 16.42 39.13 8.57 16.26 37.04 7.85 17.12 37.30 7.89 18.62 2 0 19.77-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 49 37.44 10.00 16.00 36.49 10.12 16.28 37.98 12.38 15.72 36.82 12.73 15.91 38.22 10.98 15.19 37.77 11.02 13.68 3 0 22.14-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 50 39.04 13.17 15.97 39.91 12.69 15.91 40.19 15.37 16.13 41.21 14.87 16.53 38.87 14.63 16.29 38.40 14.89 17.75 2 0 24.60-999 ?-999 ?-999 ? O2 PO4 A 157 mASP.A 51 40.16 16.60 15.63 39.27 16.88 15.26 42.60 16.81 14.96 43.75 17.08 15.36 41.37 17.45 15.65 41.74 17.85 17.11 2 0 26.40-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY.A 52 42.38 16.03 13.91 41.40 15.96 13.69 43.98 14.05 13.78 44.91 13.44 13.27 43.45 15.34 13.15-999.99-999.99-999.99 1 0 24.73-999 ?-999 ?-999 ? O2 PO4 A 157 mSER^A 53 43.38 13.64 14.90 42.56 14.15 15.15 42.76 11.52 15.75 41.57 11.88 15.68 43.87 12.53 15.68 44.24 12.98 17.09 2 0 21.20-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE^A 54 43.13 10.26 15.91 44.10 10.12 16.07 42.53 8.02 16.70 43.72 7.82 16.97 42.11 9.22 15.86 41.87 8.79 14.39 3 0 18.74-999 ?-999 ?-999 ? O2 PO4 A 157 mTHR^A 55 41.55 7.23 17.12 40.62 7.57 16.96 41.07 4.86 17.11 39.89 5.05 16.90 41.87 5.95 17.78 41.50 6.01 19.27 2 0 15.45-999 ?-999 ?-999 ? O2 PO4 A 157 mILE^A 56 41.71 3.74 16.75 42.69 3.73 16.96 41.11 1.44 17.08 42.19 1.13 17.62 41.03 2.62 16.12 41.66 2.27 14.75 3 0 13.99-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 57 39.97 0.81 17.32 39.16 1.27 16.95 39.79 -1.58 17.07 38.96 -1.51 16.14 39.95 -0.44 18.06 38.80 -0.41 19.07 2 0 12.05-999 ?-999 ?-999 ? O2 PO4 A 157 mLEU^A 58 40.62 -2.62 17.26 41.19 -2.53 18.08 40.67 -5.07 17.13 41.12 -5.11 18.26 40.68 -3.77 16.36 42.03 -3.80 15.63 3 0 10.70-999 ?-999 ?-999 ? O3 PO4 A 157 mARG^A 59 40.19 -6.12 16.48 39.70 -5.89 15.63 41.48 -8.13 16.21 41.35 -8.35 15.02 40.36 -7.49 17.00 39.09 -8.31 16.86 2 0 9.32-999 ?-999 ?-999 ? O3 PO4 A 157 mLEU^A 60 42.57 -8.45 16.89 42.53 -8.27 17.87 43.53 -10.57 16.06 43.04 -11.23 16.98 43.71 -9.04 16.22 44.95 -8.81 17.05 3 0 7.27-999 ?-999 ?-999 ? O3 PO4 A 157 mSER^A 61 43.88 -11.10 14.90 44.20 -10.43 14.23 45.13 -13.04 14.06 45.14 -13.81 13.09 43.81 -12.56 14.66 42.62 -12.90 13.76 2 0 9.22-999 ?-999 ?-999 ? O3 PO4 A 157 mLEU.A 62 46.24 -12.65 14.69 46.08 -12.44 15.66 48.87 -13.08 14.55 49.90 -12.59 14.09 47.54 -12.52 14.03 47.88 -11.04 13.98 3 0 8.77-999 ?-999 ?-999 ? O3 PO4 A 157 mGLY.A 63 48.94 -13.99 15.50 49.89 -14.24 15.68 48.30 -16.01 16.44 47.65 -16.91 15.91 47.83 -14.59 16.23-999.99-999.99-999.99 1 0 8.05-999 ?-999 ?-999 ? O3 PO4 A 157 mPRO.A 64 49.38 -16.26 17.25 49.96 -16.82 16.66 49.55 -14.63 19.25 49.45 -14.53 20.47 49.90 -15.97 18.61 51.44 -16.09 18.45 3 0 7.96-999 ?-999 ?-999 ? O1 PO4 A 157 mLEU.A 65 49.37 -13.62 18.42 49.53 -13.85 17.46 47.49 -12.17 18.54 47.13 -12.06 17.38 48.96 -12.31 18.87 49.76 -11.24 18.16 3 0 -4.66-999 ?-999 ?-999 ? O3 PO4 A 157s mARG^A 66 46.66 -12.24 19.57 47.11 -12.32 20.46 44.52 -11.37 20.42 45.06 -11.12 21.50 45.23 -12.20 19.36 44.65 -13.63 19.29 2 0 -5.02-999 ?-999 ?-999 ? O3 PO4 A 157s mGLY^A 67 43.31 -10.94 20.11 43.03 -11.12 19.17 42.41 -8.77 20.76 42.92 -8.35 19.73 42.49 -10.25 21.09-999.99-999.99-999.99 1 0 5.76-999 ?-999 ?-999 ? O3 PO4 A 157 mASP^A 68 41.79 -8.01 21.65 41.55 -8.47 22.50 42.77 -5.76 21.43 43.63 -5.95 22.28 41.50 -6.60 21.37 40.46 -6.06 22.36 2 0 7.02-999 ?-999 ?-999 ? O3 PO4 A 157 mALA^A 69 42.90 -4.83 20.49 42.18 -4.85 19.79 43.49 -2.49 20.15 42.38 -2.36 19.59 44.00 -3.89 20.50 45.07 -4.36 19.48 2 0 6.25-999 ?-999 ?-999 ? O2 PO4 A 157 mARG^A 70 44.27 -1.46 20.49 45.14 -1.72 20.90 45.05 0.66 19.68 46.18 0.50 20.17 43.86 -0.07 20.28 43.53 0.56 21.62 2 0 8.86-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 71 44.81 1.42 18.62 43.86 1.38 18.29 45.42 3.68 18.17 44.31 3.99 17.78 45.88 2.25 18.03 46.12 1.93 16.57 3 0 10.63-999 ?-999 ?-999 ? O2 PO4 A 157 mARG^A 72 46.28 4.52 18.73 47.13 4.08 19.01 47.03 6.72 18.12 48.26 6.58 18.37 45.99 5.95 18.91 46.09 6.26 20.40 2 0 13.66-999 ?-999 ?-999 ? O2 PO4 A 157 mALA^A 73 46.58 7.57 17.18 45.59 7.69 17.12 47.15 9.63 15.88 45.99 10.03 16.09 47.57 8.24 16.32 47.88 7.34 15.12 2 0 16.37-999 ?-999 ?-999 ? O2 PO4 A 157 mSER^A 74 48.10 10.40 15.35 48.99 9.93 15.26 48.56 11.97 13.60 49.66 11.46 13.39 47.87 11.78 14.93 48.46 12.81 15.94 2 0 20.14-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE^A 75 47.90 12.67 12.68 46.92 12.80 12.85 49.52 14.30 11.95 49.13 15.15 12.77 48.60 13.19 11.54 47.64 13.67 10.45 3 0 22.83-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 76 50.69 14.30 11.35 50.83 13.48 10.80 51.82 16.07 10.12 51.10 17.01 9.90 51.69 15.35 11.46 53.00 14.79 11.99 2 0 24.91-999 ?-999 ?-999 ? O2 PO4 A 157 mASP^A 77 52.68 15.59 9.21 53.24 14.84 9.56 51.43 15.80 7.13 50.85 14.71 7.32 52.76 16.12 7.84 53.97 15.52 7.11 2 0 27.47-999 ?-999 ?-999 ? O2 PO4 A 157 mLEU^A 78 50.91 16.75 6.36 51.44 17.60 6.30 49.58 17.51 4.53 49.12 18.65 4.71 49.64 16.54 5.68 48.49 16.76 6.67 3 0 28.79-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 79 50.10 17.10 3.38 50.41 16.16 3.38 49.38 17.40 1.10 49.82 16.45 0.46 50.19 17.99 2.22 51.63 18.17 1.78 2 0 32.06-999 ?-999 ?-999 ? O2 PO4 A 157 mLYS.A 80 48.15 17.91 0.90 47.89 18.65 1.53 47.78 17.76 -1.56 48.10 18.94 -1.84 47.29 17.39 -0.17 45.79 17.76 -0.01 2 0 33.22-999 ?-999 ?-999 ? O2 PO4 A 157 mPRO.A 81 47.76 16.80 -2.49 48.11 17.16 -3.35 48.49 14.42 -2.39 48.35 13.32 -2.92 47.33 15.40 -2.38 46.56 15.23 -3.69 3 0 33.40-999 ?-999 ?-999 ? O2 PO4 A 157 mSER.A 82 49.61 14.79 -1.78 49.52 15.57 -1.16 51.59 13.36 -0.87 52.36 12.44 -1.12 50.86 14.06 -2.04 51.85 14.98 -2.75 2 0 32.26-999 ?-999 ?-999 ? O2 PO4 A 157 mLYS^A 83 51.48 13.88 0.35 50.82 14.62 0.43 51.65 13.56 2.83 50.95 14.55 3.10 52.28 13.37 1.46 53.75 13.83 1.43 2 0 29.32-999 ?-999 ?-999 ? O2 PO4 A 157 mALA^A 84 51.85 12.56 3.68 52.39 11.81 3.29 52.23 11.74 5.97 52.94 10.83 5.53 51.35 12.55 5.05 49.91 12.04 5.13 2 0 26.16-999 ?-999 ?-999 ? O2 PO4 A 157 mTHR^A 85 52.22 12.11 7.24 51.70 12.95 7.42 51.89 11.15 9.40 51.10 12.05 9.73 52.89 11.36 8.27 54.13 12.06 8.81 2 0 23.39-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 86 51.91 9.94 9.97 52.54 9.30 9.52 52.06 9.08 12.20 52.98 8.31 11.91 51.11 9.58 11.11 50.12 8.46 10.72 3 0 20.07-999 ?-999 ?-999 ? O2 PO4 A 157 mLYS^A 87 51.86 9.56 13.42 51.14 10.25 13.46 51.66 8.58 15.60 50.60 9.19 15.85 52.62 9.11 14.58 53.46 10.23 15.15 2 0 18.14-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY^A 88 51.96 7.41 16.17 52.78 6.93 15.85 51.60 5.75 17.99 52.81 5.43 17.91 51.06 6.93 17.22-999.99-999.99-999.99 1 0 14.87-999 ?-999 ?-999 ? O2 PO4 A 157 mSER^A 89 50.71 5.09 18.69 49.78 5.45 18.63 49.97 2.90 19.34 48.84 3.23 18.95 51.08 3.94 19.49 51.25 4.35 20.95 2 0 11.35-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY^A 90 50.30 1.66 19.63 51.27 1.55 19.86 49.55 -0.18 20.89 50.66 -0.24 21.43 49.35 0.57 19.59-999.99-999.99-999.99 1 0 7.96-999 ?-999 ?-999 ? O2 PO4 A 157 mARG^A 91 48.46 -0.74 21.41 47.61 -0.54 20.91 47.56 -2.75 22.40 46.43 -2.58 21.96 48.51 -1.58 22.59 48.06 -0.78 23.83 2 0 5.31-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY.A 92 48.03 -3.95 22.71 49.03 -4.01 22.72 47.15 -5.48 24.47 47.51 -4.69 25.38 47.14 -5.07 23.00-999.99-999.99-999.99 1 0 -2.73-999 ?-999 ?-999 ? O2 PO4 A 157s mALA.A 93 46.74 -6.71 24.73 46.49 -7.24 23.92 48.03 -7.28 26.82 48.12 -7.37 28.06 46.67 -7.21 26.12 45.97 -8.57 26.16 2 0 -3.43-999 ?-999 ?-999 ? O4 PO4 A 157s mGLY.A 94 49.12 -7.24 26.04 48.95 -7.06 25.07 51.58 -6.89 25.86 52.72 -7.00 26.28 50.43 -7.47 26.65-999.99-999.99-999.99 1 0 -2.97-999 ?-999 ?-999 ? O4 PO4 A 157s mSER^A 95 51.28 -6.27 24.72 50.30 -6.22 24.49 52.10 -4.22 23.59 50.99 -3.73 23.70 52.32 -5.71 23.88 52.42 -6.48 22.55 2 0 -3.67-999 ?-999 ?-999 ? O2 PO4 A 157s mTHR^A 96 53.17 -3.55 23.18 53.99 -4.12 23.09 53.81 -1.91 21.55 54.75 -2.62 21.18 53.16 -2.12 22.90 53.94 -1.30 23.97 2 0 6.22-999 ?-999 ?-999 ? O2 PO4 A 157 mLEU^A 97 53.32 -0.93 20.81 52.48 -0.52 21.17 53.96 1.03 19.61 52.93 1.67 19.90 53.95 -0.49 19.58 53.12 -0.95 18.39 3 0 8.48-999 ?-999 ?-999 ? O2 PO4 A 157 mASP^A 98 55.10 1.62 19.26 55.88 1.01 19.20 55.65 3.14 17.58 56.61 2.44 17.22 55.15 3.05 18.99 56.16 3.73 19.90 2 0 12.09-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE^A 99 55.05 4.00 16.78 54.40 4.62 17.23 55.28 5.31 14.67 54.61 6.23 15.15 55.36 3.97 15.35 54.45 2.94 14.61 3 0 14.36-999 ?-999 ?-999 ? O2 PO4 A 157 mTHR^A 100 55.92 5.39 13.51 56.54 4.63 13.31 55.44 5.86 11.24 56.12 4.91 10.81 55.74 6.48 12.60 57.01 7.34 12.51 2 0 17.84-999 ?-999 ?-999 ? O2 PO4 A 157 mLEU^A 101 54.42 6.38 10.56 53.92 7.09 11.06 54.13 7.13 8.24 53.41 8.09 8.46 54.09 5.92 9.20 52.68 5.28 9.17 3 0 19.07-999 ?-999 ?-999 ? O2 PO4 A 157 mARG^A 102 54.96 7.07 7.19 55.50 6.23 7.11 54.56 7.61 4.92 55.00 6.51 4.54 55.03 8.18 6.24 56.47 8.73 6.13 2 0 22.88-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE^A 103 53.69 8.33 4.23 53.36 9.16 4.70 53.22 9.06 1.87 53.05 10.23 2.22 53.27 7.92 2.90 52.01 7.05 2.90 3 0 24.86-999 ?-999 ?-999 ? O2 PO4 A 157 mALA^A 104 53.35 8.68 0.61 53.45 7.70 0.47 52.39 9.06 -1.50 52.32 7.85 -1.67 53.35 9.62 -0.49 54.73 9.73 -1.09 2 0 28.56-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 105 51.63 9.92 -2.14 51.70 10.85 -1.77 51.22 10.35 -4.51 51.28 11.59 -4.50 50.76 9.55 -3.26 49.24 9.81 -2.92 3 0 30.55-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 106 51.58 9.65 -5.59 51.53 8.66 -5.46 51.14 9.89 -8.04 50.67 8.75 -8.05 52.02 10.33 -6.85 53.48 9.97 -7.16 2 0 34.09-999 ?-999 ?-999 ? O2 PO4 A 157 mPRO^A 107 50.91 10.78 -9.05 51.22 11.71 -8.88 51.00 9.18 -10.97 52.22 9.18 -10.96 50.23 10.33 -10.30 50.26 11.60 -11.19 3 0 37.01-999 ?-999 ?-999 ? O2 PO4 A 157 mSER^A 108 50.27 8.19 -11.47 49.28 8.32 -11.38 50.03 6.51 -13.19 49.17 5.64 -12.98 50.93 7.02 -12.07 51.15 5.91 -11.00 2 0 37.26-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY.A 109 50.22 7.07 -14.39 51.01 7.70 -14.42 47.90 7.19 -15.33 46.99 6.45 -15.74 49.36 6.80 -15.55-999.99-999.99-999.99 1 0 40.39-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY.A 110 47.67 8.36 -14.68 48.49 8.90 -14.46 45.74 7.99 -13.15 44.73 8.39 -12.55 46.28 8.75 -14.35-999.99-999.99-999.99 1 0 40.08-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY^A 111 46.39 6.87 -12.81 47.02 6.54 -13.51 47.10 6.84 -10.44 47.61 7.95 -10.65 46.19 6.21 -11.50-999.99-999.99-999.99 1 0 36.51-999 ?-999 ?-999 ? O2 PO4 A 157 mSER^A 112 47.27 6.15 -9.31 46.76 5.29 -9.29 49.10 5.52 -7.78 48.72 4.36 -7.78 48.14 6.61 -8.20 47.31 7.03 -6.97 2 0 33.50-999 ?-999 ?-999 ? O2 PO4 A 157 mARG^A 113 50.33 5.89 -7.43 50.62 6.79 -7.76 51.27 5.55 -5.20 51.64 6.72 -4.99 51.15 5.00 -6.60 52.54 4.78 -7.19 2 0 31.45-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 114 50.98 4.68 -4.23 50.64 3.80 -4.55 52.43 4.41 -2.33 52.58 3.19 -2.34 51.14 5.02 -2.84 49.93 4.51 -2.00 3 0 28.02-999 ?-999 ?-999 ? O2 PO4 A 157 mSER^A 115 53.38 5.25 -1.92 53.14 6.22 -2.01 54.71 5.03 0.13 54.24 6.07 0.57 54.65 4.73 -1.38 55.88 5.35 -2.08 2 0 27.07-999 ?-999 ?-999 ? O2 PO4 A 157 mTRP^A 116 55.26 4.12 0.92 55.79 3.42 0.44 56.29 3.58 3.12 57.06 2.80 2.54 55.10 4.18 2.38 53.76 3.52 2.78 3 0 23.68-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 117 56.53 4.05 4.35 55.89 4.77 4.62 57.02 3.56 6.62 56.41 4.57 7.06 57.61 3.56 5.22 58.86 4.51 5.20 3 0 21.85-999 ?-999 ?-999 ? O2 PO4 A 157 mPHE^A 118 57.13 2.41 7.29 57.57 1.67 6.78 57.86 1.98 9.49 58.64 1.11 9.15 56.64 2.26 8.65 55.65 1.11 8.68 3 0 18.17-999 ?-999 ?-999 ? O2 PO4 A 157 mGLU^A 119 58.02 2.72 10.59 57.38 3.48 10.70 58.46 2.32 12.90 57.55 3.09 13.25 59.06 2.41 11.55 60.18 3.48 11.54 2 0 17.41-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY^A 120 58.92 1.36 13.68 59.67 0.82 13.30 59.26 0.53 16.03 60.32 -0.02 15.69 58.33 1.14 15.00-999.99-999.99-999.99 1 0 14.28-999 ?-999 ?-999 ? O2 PO4 A 157 mASN^A 121 58.85 0.67 17.28 58.09 1.31 17.37 58.38 -0.90 19.06 57.23 -0.45 19.22 59.48 -0.05 18.42 59.96 0.94 19.42 2 0 13.01-999 ?-999 ?-999 ? O2 PO4 A 157 mVAL^A 122 58.70 -2.14 19.35 59.66 -2.35 19.14 58.28 -3.52 21.28 59.47 -3.85 21.41 57.73 -3.09 19.92 57.50 -4.28 18.96 3 0 9.55-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY^A 123 57.41 -3.50 22.30 56.49 -3.17 22.07 56.78 -4.89 24.18 55.73 -5.09 23.58 57.79 -3.92 23.62-999.99-999.99-999.99 1 0 8.93-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY^A 124 57.10 -5.47 25.33 58.02 -5.30 25.67 56.15 -7.72 25.51 57.18 -8.18 25.00 56.12 -6.30 26.02-999.99-999.99-999.99 1 0 7.27-999 ?-999 ?-999 ? O1 PO4 A 157 mLEU.A 125 55.03 -8.42 25.63 54.27 -7.91 26.00 55.64 -10.12 23.88 56.53 -10.99 23.80 54.96 -9.83 25.23 53.51 -10.33 25.23 3 0 5.47-999 ?-999 ?-999 ? O1 PO4 A 157 mALA~A 126 55.26 -9.35 22.86 54.63 -8.63 23.14 57.21 -9.45 21.25 57.71 -9.98 20.28 55.70 -9.55 21.48 54.99 -8.59 20.57 2 0 5.29-999 ?-999 ?-999 ? O1 PO4 A 157 mALA~A 127 57.92 -8.77 22.16 57.38 -8.47 22.95 60.23 -9.74 22.08 61.41 -9.67 21.76 59.37 -8.50 21.99 59.85 -7.46 22.99 2 0 8.88-999 ?-999 ?-999 ? O1 PO4 A 157 mSER~A 128 59.62 -10.84 22.53 58.67 -10.65 22.77 60.13 -13.05 21.42 60.85 -14.02 21.28 60.20 -12.19 22.68 59.35 -12.94 23.71 2 0 10.25-999 ?-999 ?-999 ? O1 PO4 A 157 mMET~A 129 59.18 -12.72 20.53 58.79 -11.81 20.66 59.82 -13.83 18.38 59.78 -14.82 17.67 58.78 -13.65 19.46 57.46 -13.21 18.84 2 0 9.94-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY~A 130 60.72 -12.86 18.23 60.61 -12.09 18.86 61.26 -12.51 15.86 60.07 -12.64 15.55 61.78 -12.94 17.22-999.99-999.99-999.99 1 0 12.97-999 ?-999 ?-999 ? O1 PO4 A 157 mGLY~A 131 62.19 -12.00 15.05 63.12 -12.03 15.41 61.24 -12.33 12.72 60.46 -11.83 11.91 61.86 -11.45 13.77-999.99-999.99-999.99 1 0 13.25-999 ?-999 ?-999 ? O2 PO4 B 157 mARG~A 132 61.55 -13.63 12.69 62.18 -13.95 13.40 59.46 -14.54 11.88 58.66 -14.29 10.97 60.97 -14.47 11.65 61.61 -15.87 11.65 2 0 13.57-999 ?-999 ?-999 ? O2 PO4 B 157 mVAL~A 133 59.06 -14.85 13.11 59.79 -15.03 13.76 56.97 -13.54 13.27 55.90 -13.40 12.68 57.62 -14.90 13.41 57.31 -15.42 14.84 3 0 12.81-999 ?-999 ?-999 ? O1 PO4 A 157 mLEU~A 134 57.58 -12.51 13.83 58.45 -12.71 14.30 56.85 -10.69 12.28 55.87 -10.06 11.94 56.97 -11.21 13.72 57.59 -10.20 14.68 3 0 10.92-999 ?-999 ?-999 ? O1 PO4 A 157 mASP~A 135 57.82 -11.00 11.44 58.59 -11.48 11.86 56.53 -11.34 9.36 55.80 -10.69 8.58 57.72 -10.65 10.03 59.04 -10.96 9.29 2 0 14.26-999 ?-999 ?-999 ? O1 PO4 A 157 mSER~A 136 56.34 -12.64 9.63 57.06 -13.07 10.18 53.87 -12.60 9.51 52.94 -12.41 8.69 55.15 -13.34 9.13 55.11 -14.82 9.68 2 0 14.57-999 ?-999 ?-999 ? O1 PO4 A 157 mLEU~A 137 53.79 -12.17 10.77 54.63 -12.29 11.31 52.37 -10.14 10.70 51.26 -9.73 10.31 52.55 -11.56 11.26 52.57 -11.56 12.80 3 0 11.45-999 ?-999 ?-999 ? O1 PO4 A 157 mALA~A 138 53.46 -9.42 10.67 54.27 -9.90 11.03 53.05 -8.04 8.66 52.22 -7.23 8.24 53.45 -8.03 10.15 54.81 -7.37 10.36 2 0 12.44-999 ?-999 ?-999 ? O1 PO4 A 157 mARG~A 139 53.63 -8.94 7.89 54.32 -9.50 8.35 51.80 -9.41 6.26 51.20 -8.94 5.29 53.27 -9.07 6.48 54.17 -10.05 5.75 2 0 15.97-999 ?-999 ?-999 ? O1 PO4 A 157 mARG~A 140 51.20 -10.20 7.16 51.82 -10.58 7.86 48.94 -9.22 7.33 47.96 -8.94 6.58 49.76 -10.47 7.11 49.37 -11.53 8.15 2 0 15.13-999 ?-999 ?-999 ? O3 PO4 A 157 mMET~A 141 49.35 -8.44 8.34 50.13 -8.79 8.86 48.81 -6.22 7.42 47.85 -5.63 6.96 48.67 -7.17 8.61 49.15 -6.51 9.92 2 0 13.60-999 ?-999 ?-999 ? O3 PO4 A 157 mILE~A 142 50.03 -6.03 6.95 50.75 -6.53 7.41 49.38 -5.54 4.60 48.70 -4.70 3.95 50.23 -5.13 5.82 51.70 -5.13 5.46 3 0 16.77-999 ?-999 ?-999 ? O2 PO4 A 157 mASN~A 143 49.43 -6.82 4.25 49.99 -7.38 4.86 47.18 -7.13 3.27 46.46 -6.78 2.33 48.68 -7.31 3.07 49.09 -8.74 2.77 2 0 19.09-999 ?-999 ?-999 ? O3 PO4 A 157 mASP~A 144 46.71 -7.35 4.51 47.40 -7.58 5.20 44.84 -5.78 4.66 43.79 -5.49 4.15 45.28 -7.25 4.78 44.92 -7.79 6.18 2 0 17.60-999 ?-999 ?-999 ? O3 PO4 A 157 mVAL~A 145 45.67 -4.87 5.16 46.51 -5.24 5.55 45.35 -2.96 3.67 44.44 -2.26 3.22 45.36 -3.45 5.10 46.35 -2.65 5.96 3 0 18.06-999 ?-999 ?-999 ? O3 PO4 A 157 mILE~A 146 46.39 -3.34 2.93 47.06 -3.92 3.38 45.27 -3.45 0.72 44.62 -2.75 -0.09 46.45 -2.87 1.55 47.83 -3.18 0.95 3 0 21.46-999 ?-999 ?-999 ? O2 PO4 A 157 mSER~A 147 44.96 -4.72 0.92 45.58 -5.22 1.53 42.49 -4.57 0.67 41.57 -4.39 -0.14 43.78 -5.30 0.26 43.70 -6.78 0.56 2 0 22.53-999 ?-999 ?-999 ? O3 PO4 A 157 mGLY~A 148 42.45 -4.15 1.91 43.28 -4.37 2.43 41.19 -2.06 1.86 40.10 -1.58 1.62 41.30 -3.42 2.48-999.99-999.99-999.99 1 0 21.47-999 ?-999 ?-999 ? O3 PO4 A 157 mVAL~A 149 42.33 -1.43 1.62 43.15 -1.93 1.90 41.81 -0.24 -0.46 40.97 0.54 -0.89 42.37 -0.11 1.00 43.80 0.46 0.96 3 0 23.49-999 ?-999 ?-999 ? O2 PO4 A 157 mLYS~A 150 42.32 -1.22 -1.20 43.03 -1.76 -0.74 40.37 -1.73 -2.57 39.65 -1.20 -3.40 41.87 -1.46 -2.55 42.69 -2.60 -3.16 2 0 26.49-999 ?-999 ?-999 ? O3 PO4 A 157 mARG~A 151 39.90 -2.53 -1.62 40.60 -2.86 -0.97 37.58 -1.65 -1.29 36.57 -1.42 -1.98 38.48 -2.89 -1.54 38.26 -3.94 -0.45 2 0 26.20-999 ?-999 ?-999 ? O3 PO4 A 157 mGLU~A 152 37.96 -0.86 -0.29 38.82 -1.15 0.15 37.21 1.43 -0.93 36.26 2.21 -1.00 37.20 0.31 0.13 37.72 0.84 1.48 2 0 26.20-999 ?-999 ?-999 ? O3 PO4 A 157 mLEU~A 153 38.26 1.49 -1.72 38.99 0.87 -1.44 37.60 1.82 -4.14 37.40 2.56 -5.10 38.35 2.36 -2.90 39.80 2.67 -3.24 3 0 29.06-999 ?-999 ?-999 ? O2 PO4 A 157 mGLY~A 154 37.20 0.56 -4.11 37.50 0.05 -3.30 37.21 -0.46 -6.39 36.78 -0.41 -7.54 36.39 -0.01 -5.20-999.99-999.99-999.99 1 0 30.99-999 ?-999 ?-999 ? O3 PO4 A 157 mGLU.A 155 38.42 -0.90 -6.10 38.66 -0.83 -5.13 38.81 -2.79 -7.64 37.97 -3.44 -7.01 39.30 -1.43 -7.12 40.69 -1.58 -6.54 2 0 31.41-999 ?-999 ?-999 ? O3 PO4 A 157 mALA.A 156 39.30 -3.16 -8.82 39.47 -2.37 -9.42 39.14 -4.84 -10.63 39.93 -5.31 -11.43 39.58 -4.55 -9.23 39.05 -5.64 -8.22 2 0 32.73-999 ?-999 ?-999 ? O3 PO4 A 157 mARG.B 2 53.98 -8.70 -3.57 53.80 -9.35 -4.31 55.51 -6.90 -2.73 56.64 -7.39 -2.50 54.25 -7.73 -2.48 54.38 -8.47 -1.14 2 0 24.99-999 ?-999 ?-999 ? O1 PO4 A 157 mLEU.B 3 55.33 -5.65 -3.18 54.41 -5.44 -3.52 56.39 -4.09 -1.77 55.92 -3.00 -1.56 56.44 -4.71 -3.16 56.42 -3.65 -4.28 3 0 25.90-999 ?-999 ?-999 ? O2 PO4 B 157 mHIS^B 4 56.83 -4.89 -0.83 56.86 -5.85 -1.10 58.19 -5.32 1.10 58.18 -6.50 0.77 57.22 -4.37 0.49 56.03 -4.06 1.44 3 0 23.18-999 ?-999 ?-999 ? O1 PO4 A 157 mALA^B 5 59.04 -4.79 1.96 58.96 -3.80 2.06 60.19 -4.91 3.98 59.91 -3.71 4.13 60.01 -5.59 2.67 61.31 -5.63 1.94 2 0 19.79-999 ?-999 ?-999 ? O2 PO4 B 157 mGLY^B 6 60.66 -5.70 4.93 60.84 -6.65 4.65 62.00 -5.91 6.93 62.40 -7.02 6.55 60.89 -5.22 6.25-999.99-999.99-999.99 1 0 17.85-999 ?-999 ?-999 ? O2 PO4 B 157 mVAL^B 7 62.52 -5.24 7.95 62.15 -4.33 8.09 63.28 -5.56 10.23 62.68 -4.53 10.62 63.56 -5.83 8.78 64.97 -5.34 8.44 3 0 14.74-999 ?-999 ?-999 ? O2 PO4 B 157 mTRP^B 8 63.73 -6.52 11.05 64.19 -7.28 10.60 64.95 -6.45 13.11 65.94 -7.07 12.61 63.55 -6.45 12.47 62.69 -7.63 13.01 3 0 13.95-999 ?-999 ?-999 ? O2 PO4 B 157 mGLY^B 9 65.05 -5.69 14.19 64.23 -5.15 14.39 65.90 -5.84 16.43 64.85 -5.37 16.89 66.26 -5.67 14.98-999.99-999.99-999.99 1 0 12.81-999 ?-999 ?-999 ? O2 PO4 B 157 mLEU^B 10 66.81 -6.45 17.19 67.63 -6.76 16.71 67.50 -5.68 19.30 68.73 -5.71 19.05 66.59 -6.65 18.59 66.99 -8.08 18.95 3 0 13.20-999 ?-999 ?-999 ? O2 PO4 B 157 mLYS^B 11 66.91 -4.84 20.15 65.92 -4.91 20.14 67.82 -4.59 22.35 66.85 -5.07 22.95 67.64 -3.91 21.02 66.90 -2.58 21.19 2 0 15.67-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 12 69.07 -4.69 22.80 69.76 -4.24 22.24 70.23 -4.53 24.95 70.99 -3.67 24.48 69.37 -5.41 24.02 70.08 -6.76 23.76 3 0 15.84-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 13 70.06 -4.72 26.25 69.34 -5.37 26.48 71.23 -5.03 28.34 70.35 -5.68 28.90 70.88 -4.02 27.26 70.14 -2.78 27.81 2 0 18.46-999 ?-999 ?-999 ? O4 PO4 B 157 mTYR^B 14 72.52 -5.17 28.63 73.14 -4.67 28.01 73.82 -5.10 30.65 74.50 -4.20 30.18 72.98 -5.98 29.73 73.87 -7.12 29.23 3 0 19.15-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 15 73.78 -5.42 31.92 73.11 -6.13 32.13 75.19 -5.81 33.85 74.52 -6.77 34.22 74.63 -4.78 32.91 73.82 -3.86 33.79 2 0 22.29-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY^B 16 76.38 -5.53 34.36 76.76 -4.65 34.09 78.19 -5.87 35.98 78.59 -4.71 35.74 77.04 -6.47 35.24-999.99-999.99-999.99 1 0 23.79-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 17 78.75 -6.68 36.87 78.25 -7.53 37.04 80.76 -7.64 37.83 80.16 -8.72 37.99 79.98 -6.36 37.53 79.71 -5.56 38.83 2 0 26.24-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE^B 18 82.08 -7.51 37.90 82.41 -6.63 37.59 84.15 -7.97 39.06 84.47 -6.80 38.85 82.95 -8.58 38.39 83.39 -9.54 37.27 3 0 27.09-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 19 84.81 -8.77 39.89 84.45 -9.70 39.95 87.19 -8.91 40.05 87.12 -10.00 39.44 85.94 -8.31 40.65 85.79 -8.74 42.11 2 0 30.10-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL.B 20 88.31 -8.17 40.21 88.15 -7.28 40.64 90.68 -8.32 40.85 90.63 -7.27 41.50 89.63 -8.63 39.78 90.04 -7.99 38.42 3 0 30.61-999 ?-999 ?-999 ? O4 PO4 B 157 mSER.B 21 91.64 -9.23 41.03 91.55 -9.99 40.39 93.82 -8.09 41.74 94.93 -8.18 42.29 92.70 -9.12 42.04 93.34 -10.49 42.20 2 0 33.91-999 ?-999 ?-999 ? O4 PO4 B 157 mLYS.B 22 93.54 -7.12 40.89 92.59 -7.12 40.57 94.06 -4.71 40.81 92.88 -4.51 41.18 94.52 -6.13 40.46 94.79 -6.27 38.94 2 0 34.02-999 ?-999 ?-999 ? O4 PO4 B 157 mTHR~B 23 95.00 -3.73 40.68 95.91 -4.04 40.39 93.81 -1.75 39.81 93.87 -2.25 38.70 94.67 -2.32 40.95 95.95 -1.47 41.07 2 0 35.51-999 ?-999 ?-999 ? O4 PO4 B 157 mPRO~B 24 93.00 -0.70 40.08 92.98 -0.41 41.04 93.10 0.36 37.81 92.71 0.16 36.66 92.22 -0.06 39.01 91.59 1.16 39.70 3 0 33.58-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU~B 25 94.30 0.89 38.08 94.51 0.97 39.05 95.66 0.15 36.09 95.86 0.34 34.88 95.19 1.30 36.99 96.40 2.06 37.53 2 0 34.14-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU~B 26 95.88 -1.02 36.70 95.74 -0.98 37.69 95.15 -2.81 35.15 95.32 -3.17 33.98 96.30 -2.25 36.00 96.72 -3.30 37.03 2 0 32.67-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL~B 27 93.97 -2.87 35.78 93.99 -2.58 36.73 92.42 -2.38 33.97 92.07 -2.83 32.90 92.78 -3.33 35.10 91.57 -3.49 36.05 3 0 29.60-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE~B 28 92.48 -1.07 34.23 92.79 -0.84 35.15 93.04 -0.12 32.00 92.56 0.05 30.88 92.13 -0.08 33.23 92.14 1.32 33.81 3 0 29.18-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU~B 29 94.34 -0.32 32.23 94.58 -0.40 33.20 94.99 -1.63 30.25 95.01 -1.52 29.01 95.32 -0.43 31.15 96.74 -0.53 31.73 2 0 29.50-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE~B 30 94.73 -2.77 30.89 94.84 -2.70 31.88 93.08 -3.76 29.33 93.05 -4.09 28.14 94.31 -4.00 30.20 94.06 -5.15 31.19 3 0 26.79-999 ?-999 ?-999 ? O4 PO4 B 157 mLEU~B 31 92.06 -3.17 29.95 92.27 -2.87 30.88 90.74 -1.93 28.19 89.76 -1.84 27.42 90.76 -3.00 29.30 89.68 -2.71 30.37 3 0 24.36-999 ?-999 ?-999 ? O4 PO4 B 157 mTHR~B 32 91.81 -1.15 28.11 92.47 -1.31 28.84 93.07 -0.53 26.01 93.40 0.29 25.16 91.99 -0.16 27.05 92.20 1.31 27.62 2 0 25.05-999 ?-999 ?-999 ? O4 PO4 B 157 mASP~B 33 93.61 -1.74 26.09 93.28 -2.29 26.85 93.99 -3.35 24.33 93.94 -4.46 24.81 94.59 -2.18 25.11 95.87 -2.62 25.80 2 0 24.74-999 ?-999 ?-999 ? O4 PO4 B 157 mPRO~B 34 93.47 -3.08 23.13 93.52 -2.13 22.83 93.78 -5.36 22.11 93.27 -6.49 21.93 92.87 -4.17 22.35 92.52 -3.49 21.02 3 0 21.21-999 ?-999 ?-999 ? O4 PO4 B 157 mLYS~B 35 95.09 -5.15 22.07 95.37 -4.20 22.16 95.96 -7.30 23.06 96.29 -8.51 22.90 96.00 -6.31 21.90 97.42 -5.84 21.63 2 0 22.74-999 ?-999 ?-999 ? O4 PO4 B 157 mARG~B 36 95.58 -6.78 24.22 95.37 -5.81 24.20 94.11 -8.09 25.62 93.91 -9.30 25.77 95.49 -7.58 25.42 95.97 -6.74 26.61 2 0 23.65-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE~B 37 93.12 -7.20 25.59 93.35 -6.26 25.33 91.16 -8.55 24.84 90.29 -9.34 25.16 91.81 -7.68 25.93 90.86 -6.53 26.39 3 0 21.12-999 ?-999 ?-999 ? O4 PO4 B 157 mSER~B 38 91.60 -8.44 23.57 92.35 -7.80 23.42 91.19 -10.74 22.74 90.39 -11.55 22.28 90.96 -9.25 22.52 91.43 -8.84 21.10 2 0 18.02-999 ?-999 ?-999 ? O4 PO4 B 157 mARG~B 39 92.31 -11.10 23.39 92.89 -10.33 23.65 91.60 -13.14 24.65 91.56 -14.35 24.79 92.64 -12.50 23.71 94.04 -12.64 24.28 2 0 19.58-999 ?-999 ?-999 ? O4 PO4 B 157 mALA~B 40 90.78 -12.30 25.29 90.94 -11.34 25.09 88.57 -13.37 25.44 87.77 -14.10 26.01 89.73 -12.76 26.20 89.23 -11.59 27.06 2 0 18.98-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE~B 41 88.45 -13.04 24.16 89.16 -12.42 23.81 87.69 -14.97 22.89 88.77 -15.24 22.35 87.39 -13.55 23.34 87.19 -12.66 22.11 3 0 15.27-999 ?-999 ?-999 ? O4 PO4 B 157 mPRO.B 42 86.74 -15.88 23.12 85.93 -15.60 23.64 86.90 -17.04 21.08 86.15 -16.21 20.56 86.95 -17.20 22.59 85.73 -18.01 23.09 3 0 14.43-999 ?-999 ?-999 ? O3 PO4 B 157 mGLY.B 43 87.72 -17.78 20.39 88.33 -18.37 20.93 88.52 -16.57 18.38 88.54 -16.38 17.17 87.69 -17.70 18.95-999.99-999.99-999.99 1 0 12.81-999 ?-999 ?-999 ? O3 PO4 B 157 mPHE^B 44 89.18 -15.81 19.24 89.02 -16.04 20.20 91.03 -15.22 17.69 91.76 -16.22 17.88 90.05 -14.74 18.78 90.84 -14.19 19.97 3 0 14.76-999 ?-999 ?-999 ? O3 PO4 B 157 mLYS^B 45 91.07 -14.44 16.59 90.43 -13.67 16.62 92.89 -13.51 15.18 94.08 -13.69 14.91 91.99 -14.69 15.47 91.21 -15.05 14.20 2 0 15.55-999 ?-999 ?-999 ? O3 PO4 B 157 mSER^B 46 92.35 -12.30 15.24 91.38 -12.29 15.47 92.73 -9.84 15.57 91.53 -9.65 15.72 93.23 -11.12 14.96 93.43 -10.94 13.44 2 0 16.99-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 47 93.64 -8.94 15.90 94.59 -9.26 15.89 94.26 -6.63 15.62 95.46 -6.89 15.66 93.26 -7.59 16.25 93.11 -7.34 17.78 3 0 18.09-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 48 93.78 -5.54 15.06 92.78 -5.50 15.06 94.22 -3.19 15.12 93.05 -2.88 15.16 94.63 -4.52 14.50 94.47 -4.43 12.98 2 0 20.28-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 49 95.20 -2.43 15.61 96.12 -2.79 15.45 95.52 0.02 15.62 96.66 0.00 15.20 94.92 -1.20 16.31 95.42 -1.21 17.75 3 0 22.43-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 50 94.73 1.08 15.53 93.77 0.89 15.75 94.31 3.54 15.53 93.13 3.51 15.27 95.22 2.38 15.16 95.47 2.45 13.67 2 0 24.67-999 ?-999 ?-999 ? O4 PO4 B 157 mASP.B 51 94.89 4.60 16.06 95.20 5.26 15.37 93.73 5.04 18.18 93.01 5.96 17.86 95.07 4.81 17.47 96.04 5.98 17.67 2 0 26.53-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY.B 52 93.40 4.15 19.11 94.09 3.45 19.28 90.95 3.56 19.10 89.91 3.38 19.68 92.13 4.22 19.80-999.99-999.99-999.99 1 0 24.71-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 53 91.14 3.21 17.84 92.02 3.61 17.56 90.92 1.01 16.51 92.09 0.96 16.22 90.32 2.41 16.90 90.01 3.11 15.59 2 0 21.51-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE^B 54 90.08 0.00 16.34 89.12 0.26 16.28 89.56 -2.28 15.57 88.37 -2.05 15.64 90.57 -1.36 16.26 90.95 -1.89 17.64 3 0 18.93-999 ?-999 ?-999 ? O4 PO4 B 157 mTHR^B 55 90.08 -3.30 14.90 91.08 -3.34 14.93 89.68 -5.62 14.76 90.86 -5.94 14.78 89.28 -4.25 14.18 89.61 -4.25 12.65 2 0 15.83-999 ?-999 ?-999 ? O4 PO4 B 157 mILE^B 56 88.69 -6.38 15.23 87.81 -5.92 15.19 88.22 -8.75 14.83 87.07 -8.52 14.38 88.93 -7.76 15.76 88.34 -7.86 17.20 3 0 14.01-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 57 88.91 -9.83 14.50 89.88 -9.80 14.76 88.31 -12.17 14.75 89.27 -12.42 15.51 88.32 -10.96 13.81 89.04 -11.20 12.45 2 0 12.08-999 ?-999 ?-999 ? O4 PO4 B 157 mLEU^B 58 87.16 -12.85 14.78 86.42 -12.48 14.22 86.26 -15.10 14.92 85.55 -14.85 13.95 87.07 -14.03 15.60 86.61 -13.78 17.06 3 0 10.93-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 59 86.51 -16.33 15.35 87.28 -16.42 15.98 84.64 -17.71 16.00 84.99 -18.22 17.06 85.67 -17.43 14.90 86.53 -18.67 14.59 2 0 9.32-999 ?-999 ?-999 ? O3 PO4 B 157 mLEU^B 60 83.39 -17.36 15.76 83.26 -16.88 14.89 81.87 -19.13 16.74 81.78 -19.79 15.69 82.30 -17.66 16.71 81.06 -16.84 16.36 3 0 7.16-999 ?-999 ?-999 ? O3 PO4 B 157 mSER^B 61 81.56 -19.63 17.93 81.74 -19.00 18.69 79.93 -20.93 19.19 80.04 -21.59 20.24 81.00 -20.98 18.09 82.09 -21.99 18.44 2 0 8.61-999 ?-999 ?-999 ? O3 PO4 B 157 mLEU.B 62 78.89 -20.15 18.94 78.74 -19.93 17.97 76.81 -20.50 20.38 76.89 -21.40 21.22 78.06 -19.69 20.03 77.72 -18.19 19.88 3 0 8.54-999 ?-999 ?-999 ? O3 PO4 B 157 mGLY.B 63 75.69 -20.33 19.68 74.89 -20.19 20.27 74.93 -21.74 18.04 75.45 -22.71 18.56 75.58 -20.35 18.24-999.99-999.99-999.99 1 0 7.34-999 ?-999 ?-999 ? O3 PO4 B 157 mPRO.B 64 73.84 -21.86 17.25 73.21 -22.42 17.78 74.25 -20.40 15.27 74.31 -20.35 14.06 73.38 -21.42 15.94 71.99 -20.83 16.24 3 0 7.28-999 ?-999 ?-999 ? O3 PO4 B 157 mLEU.B 65 74.94 -19.60 16.08 74.86 -19.83 17.05 77.16 -18.95 15.56 77.92 -18.74 16.51 75.73 -18.49 15.59 75.57 -17.27 16.52 3 0 4.14-999 ?-999 ?-999 ? O3 PO4 B 157 mARG^B 66 77.51 -19.61 14.48 76.77 -19.72 13.81 79.38 -19.59 12.99 78.66 -19.59 11.98 78.84 -20.12 14.29 78.82 -21.64 14.27 2 0 4.93-999 ?-999 ?-999 ? O3 PO4 B 157 mGLY^B 67 80.63 -19.12 13.02 81.01 -19.06 13.94 82.26 -17.54 12.05 82.38 -17.04 13.17 81.36 -18.73 11.83-999.99-999.99-999.99 1 0 5.32-999 ?-999 ?-999 ? O3 PO4 B 157 mASP^B 68 82.86 -17.06 10.96 82.64 -17.56 10.12 82.99 -14.61 11.31 81.89 -14.37 10.78 83.75 -15.89 11.00 84.47 -15.72 9.66 2 0 7.09-999 ?-999 ?-999 ? O3 PO4 B 157 mALA^B 69 83.60 -13.73 12.12 84.52 -13.99 12.41 84.03 -11.43 12.58 85.24 -11.74 12.73 82.95 -12.50 12.54 82.28 -12.67 13.90 2 0 6.45-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 70 83.63 -10.18 12.32 82.66 -10.09 12.08 83.84 -7.94 13.16 82.63 -7.68 12.97 84.52 -9.05 12.39 84.92 -8.55 11.00 2 0 9.13-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 71 84.59 -7.28 14.04 85.51 -7.66 14.17 85.01 -4.98 14.51 86.22 -5.16 14.58 84.07 -6.12 14.74 83.99 -6.39 16.26 3 0 10.78-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 72 84.46 -3.80 14.24 83.47 -3.82 14.10 84.74 -1.64 15.18 83.51 -1.35 15.18 85.29 -2.60 14.15 85.22 -1.96 12.75 2 0 14.09-999 ?-999 ?-999 ? O4 PO4 B 157 mALA^B 73 85.64 -1.13 16.03 86.59 -1.41 15.86 86.28 0.81 17.46 87.41 0.81 16.92 85.23 -0.26 17.11 84.83 -1.06 18.33 2 0 16.52-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 74 85.88 1.76 18.30 84.94 1.64 18.63 86.44 3.20 20.18 85.30 3.10 20.66 86.72 2.88 18.72 86.36 4.15 17.94 2 0 20.28-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE^B 75 87.49 3.61 20.89 88.38 3.51 20.45 86.83 5.61 22.02 87.45 6.39 21.31 87.31 4.16 22.19 88.60 4.10 23.01 3 0 22.86-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 76 85.71 5.94 22.63 85.39 5.27 23.30 85.00 8.19 23.48 84.80 9.39 23.28 85.03 7.22 22.32 83.62 6.96 21.76 2 0 24.47-999 ?-999 ?-999 ? O4 PO4 B 157 mASP^B 77 85.19 7.66 24.69 85.30 6.67 24.69 86.21 7.70 26.77 86.25 6.46 26.68 85.24 8.48 25.91 83.84 8.59 26.54 2 0 27.20-999 ?-999 ?-999 ? O4 PO4 B 157 mLEU^B 78 86.98 8.42 27.59 86.70 9.38 27.66 88.50 8.78 29.49 88.61 9.99 29.32 88.13 7.87 28.30 89.31 7.76 27.34 3 0 29.01-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 79 88.68 8.18 30.67 88.55 7.18 30.62 90.05 8.10 32.74 89.69 7.31 33.66 89.01 8.89 31.93 87.77 9.10 32.78 2 0 32.17-999 ?-999 ?-999 ? O4 PO4 B 157 mLYS.B 80 91.34 8.40 32.44 91.46 9.36 32.16 92.83 6.61 33.76 93.79 5.83 33.70 92.46 7.44 32.50 93.73 8.11 31.91 2 0 33.04-999 ?-999 ?-999 ? O4 PO4 B 157 mPRO.B 81 92.17 6.81 34.92 91.76 7.70 35.12 90.84 4.76 35.72 90.86 3.57 36.06 92.15 5.60 35.76 92.39 6.15 37.17 3 0 33.89-999 ?-999 ?-999 ? O4 PO4 B 157 mSER.B 82 89.72 5.37 35.36 89.84 6.23 34.86 87.52 4.31 34.55 87.11 3.15 34.55 88.43 4.78 35.69 87.66 5.66 36.68 2 0 31.83-999 ?-999 ?-999 ? O4 PO4 B 157 mLYS^B 83 87.18 5.20 33.62 87.74 6.02 33.60 86.43 4.99 31.23 87.34 5.69 30.80 86.07 4.96 32.70 84.93 5.97 32.90 2 0 28.98-999 ?-999 ?-999 ? O4 PO4 B 157 mALA^B 84 85.67 4.22 30.44 85.01 3.63 30.91 84.53 3.87 28.34 83.68 3.20 28.95 85.83 4.26 29.00 86.92 3.33 28.56 2 0 25.97-999 ?-999 ?-999 ? O4 PO4 B 157 mTHR^B 85 84.41 4.26 27.08 85.17 4.82 26.76 83.87 3.37 24.96 84.90 3.86 24.44 83.28 3.92 26.24 82.36 5.15 25.99 2 0 23.21-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 86 83.27 2.29 24.49 82.55 1.92 25.08 82.40 1.68 22.38 81.37 1.14 22.82 83.64 1.73 23.21 84.22 0.31 23.37 3 0 19.95-999 ?-999 ?-999 ? O4 PO4 B 157 mLYS^B 87 82.47 2.21 21.16 83.34 2.66 20.95 81.82 1.39 19.00 82.94 1.58 18.55 81.35 2.10 20.24 80.83 3.48 19.86 2 0 18.10-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY^B 88 80.95 0.56 18.45 80.06 0.49 18.90 80.22 -0.97 16.64 79.04 -0.84 16.99 81.33 -0.17 17.26-999.99-999.99-999.99 1 0 14.98-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 89 80.64 -1.81 15.71 81.63 -1.84 15.61 80.41 -3.88 14.51 81.64 -3.91 14.32 79.72 -2.60 14.91 79.31 -1.83 13.64 2 0 11.65-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY^B 90 79.61 -4.91 14.30 78.63 -4.71 14.38 79.27 -6.86 12.94 78.10 -6.47 12.79 80.15 -6.22 13.98-999.99-999.99-999.99 1 0 8.29-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 91 79.82 -7.87 12.25 80.78 -8.04 12.46 79.64 -10.05 11.26 80.85 -10.22 11.37 79.07 -8.65 11.29 79.29 -8.07 9.88 2 0 5.65-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY.B 92 78.76 -11.03 11.07 77.82 -10.74 11.30 78.49 -12.61 9.20 78.20 -11.66 8.44 79.11 -12.38 10.59-999.99-999.99-999.99 1 0 -3.39-999 ?-999 ?-999 ? O4 PO4 B 157s mALA.B 93 78.29 -13.88 8.81 78.52 -14.58 9.49 76.26 -14.01 7.41 75.66 -13.99 6.32 77.77 -14.17 7.48 78.18 -15.57 7.03 2 0 -3.47-999 ?-999 ?-999 ? O1 PO4 B 157s mGLY.B 94 75.65 -13.88 8.60 76.28 -13.85 9.37 73.63 -12.82 9.77 72.42 -12.58 9.77 74.19 -13.79 8.73-999.99-999.99-999.99 1 0 -2.74-999 ?-999 ?-999 ? O1 PO4 B 157s mSER^B 95 74.48 -12.26 10.63 75.43 -12.53 10.51 74.87 -10.06 11.73 76.03 -10.08 11.27 73.99 -11.31 11.68 73.94 -11.98 13.07 2 0 -3.55-999 ?-999 ?-999 ? O4 PO4 B 157s mTHR^B 96 74.28 -8.99 12.26 73.31 -9.14 12.46 74.74 -7.27 13.98 73.78 -7.68 14.68 74.96 -7.72 12.52 74.51 -6.56 11.57 2 0 6.08-999 ?-999 ?-999 ? O4 PO4 B 157 mLEU^B 97 75.67 -6.43 14.42 76.39 -6.26 13.76 76.14 -4.38 15.63 77.15 -4.07 14.98 75.65 -5.82 15.72 76.52 -6.61 16.69 3 0 8.44-999 ?-999 ?-999 ? O4 PO4 B 157 mASP^B 98 75.39 -3.48 16.25 74.49 -3.82 16.53 75.76 -1.97 18.02 74.76 -2.31 18.61 75.84 -2.14 16.50 74.90 -1.13 15.84 2 0 12.13-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE^B 99 76.82 -1.47 18.65 77.54 -1.10 18.07 77.58 -0.32 20.74 78.36 0.43 20.07 76.84 -1.51 20.12 77.42 -2.85 20.60 3 0 14.25-999 ?-999 ?-999 ? O4 PO4 B 157 mTHR^B 100 77.28 -0.08 22.02 76.46 -0.57 22.32 78.32 -0.03 24.14 77.40 -0.65 24.69 78.07 0.80 22.88 77.33 2.12 23.23 2 0 17.77-999 ?-999 ?-999 ? O4 PO4 B 157 mLEU^B 101 79.56 -0.06 24.59 80.23 0.35 23.97 80.53 0.45 26.71 81.43 1.17 26.24 79.89 -0.65 25.87 80.86 -1.84 25.66 3 0 18.86-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 102 80.05 0.60 27.94 79.28 0.00 28.15 81.07 0.78 30.08 80.37 -0.12 30.56 80.60 1.57 28.88 79.52 2.58 29.30 2 0 22.64-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE^B 103 82.25 1.11 30.58 82.76 1.82 30.10 83.34 1.38 32.71 83.89 2.40 32.32 82.69 0.44 31.78 83.56 -0.81 31.54 3 0 24.58-999 ?-999 ?-999 ? O4 PO4 B 157 mALA^B 104 83.24 1.01 33.96 82.70 0.18 34.11 84.75 0.75 35.70 84.32 -0.38 35.97 83.89 1.75 34.99 82.88 2.33 35.92 2 0 28.15-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 105 86.00 1.14 35.94 86.25 2.01 35.51 87.03 1.05 38.13 87.69 2.12 38.08 86.89 0.32 36.79 88.24 0.09 36.04 3 0 29.80-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 106 86.43 0.49 39.24 85.98 -0.39 39.07 87.32 0.30 41.51 87.51 -0.90 41.32 86.44 1.13 40.57 85.07 1.24 41.13 2 0 33.16-999 ?-999 ?-999 ? O4 PO4 B 157 mPRO^B 107 87.86 0.93 42.53 87.73 1.91 42.45 87.62 -0.61 44.39 86.49 -0.16 44.66 88.57 0.20 43.66 89.26 1.31 44.45 3 0 36.08-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 108 88.08 -1.81 44.85 88.96 -2.05 44.43 88.22 -3.77 46.52 88.84 -4.57 45.83 87.35 -2.68 45.86 86.08 -3.39 45.22 2 0 36.68-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY.B 109 88.22 -3.79 47.86 87.74 -3.01 48.25 90.50 -4.78 48.36 91.39 -5.83 48.06 88.88 -4.88 48.66-999.99-999.99-999.99 1 0 39.14-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY.B 110 90.90 -3.49 48.35 90.26 -2.83 48.75 92.34 -3.32 46.21 92.83 -2.38 45.51 92.29 -3.25 47.71-999.99-999.99-999.99 1 0 39.88-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY^B 111 91.83 -4.42 45.71 91.48 -5.07 46.39 90.77 -3.79 43.54 90.44 -2.67 44.05 91.79 -4.63 44.24-999.99-999.99-999.99 1 0 36.28-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 112 90.29 -4.33 42.44 90.65 -5.23 42.19 87.97 -4.36 41.49 87.91 -5.59 41.44 89.29 -3.64 41.67 89.82 -3.45 40.27 2 0 33.30-999 ?-999 ?-999 ? O4 PO4 B 157 mARG^B 113 86.91 -3.55 41.19 87.04 -2.58 41.40 85.37 -3.42 39.23 85.46 -2.20 39.07 85.66 -4.07 40.60 84.45 -3.83 41.54 2 0 30.99-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 114 85.01 -4.23 38.22 85.01 -5.20 38.43 83.16 -3.74 36.70 82.59 -4.82 36.74 84.67 -3.67 36.92 85.33 -4.46 35.75 3 0 27.53-999 ?-999 ?-999 ? O4 PO4 B 157 mSER^B 115 82.52 -2.58 36.51 83.13 -1.79 36.56 80.87 -2.05 34.82 81.61 -1.20 34.32 81.06 -2.48 36.26 80.39 -1.46 37.19 2 0 26.56-999 ?-999 ?-999 ? O4 PO4 B 157 mTRP^B 116 79.89 -2.63 34.13 79.26 -3.20 34.64 78.38 -2.42 32.26 77.52 -2.98 32.95 79.83 -2.38 32.71 80.70 -3.43 31.98 3 0 23.30-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 117 78.11 -1.75 31.15 78.88 -1.22 30.78 77.01 -1.95 29.02 77.84 -1.26 28.43 76.80 -1.80 30.52 75.91 -0.55 30.87 3 0 21.50-999 ?-999 ?-999 ? O4 PO4 B 157 mPHE^B 118 76.28 -2.87 28.43 75.63 -3.33 29.03 75.07 -2.93 26.43 74.10 -3.47 26.93 76.44 -3.15 27.01 76.81 -4.62 26.80 3 0 17.84-999 ?-999 ?-999 ? O4 PO4 B 157 mGLU^B 119 74.99 -2.13 25.36 75.85 -1.69 25.09 73.96 -2.22 23.21 74.95 -1.74 22.63 73.72 -1.95 24.67 73.22 -0.52 24.89 2 0 17.05-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY^B 120 73.08 -3.00 22.59 72.25 -3.19 23.11 72.07 -3.42 20.44 71.00 -3.51 21.02 73.36 -3.52 21.25-999.99-999.99-999.99 1 0 13.69-999 ?-999 ?-999 ? O4 PO4 B 157 mASN^B 121 72.20 -3.14 19.15 73.08 -2.73 18.91 71.59 -4.60 17.34 72.64 -4.54 16.67 71.15 -3.41 18.18 70.94 -2.18 17.28 2 0 12.84-999 ?-999 ?-999 ? O4 PO4 B 157 mVAL^B 122 70.83 -5.70 17.38 70.01 -5.59 17.94 70.28 -7.08 15.46 69.06 -6.89 15.58 71.18 -6.94 16.68 70.95 -8.13 17.62 3 0 9.52-999 ?-999 ?-999 ? O4 PO4 B 157 mGLY^B 123 70.89 -7.39 14.31 71.88 -7.44 14.38 70.46 -8.98 12.40 71.43 -9.68 12.75 70.17 -7.64 13.05-999.99-999.99-999.99 1 0 8.65-999 ?-999 ?-999 ? O2 PO4 B 157 mGLY^B 124 69.60 -9.36 11.46 68.82 -8.75 11.31 69.39 -11.84 11.50 68.38 -11.82 12.19 69.83 -10.60 10.72-999.99-999.99-999.99 1 0 6.65-999 ?-999 ?-999 ? O2 PO4 B 157 mLEU~B 125 70.18 -12.90 11.41 71.02 -12.74 10.90 69.65 -14.17 13.52 68.67 -14.70 14.07 69.82 -14.19 12.01 70.86 -15.26 11.62 3 0 4.78-999 ?-999 ?-999 ? O2 PO4 B 157 mALA~B 126 70.60 -13.53 14.20 71.39 -13.25 13.66 69.13 -12.60 16.01 68.65 -12.81 17.10 70.46 -13.28 15.63 71.65 -12.47 16.12 2 0 5.59-999 ?-999 ?-999 ? O2 PO4 B 157 mALA~B 127 68.55 -11.80 15.11 69.02 -11.75 14.24 66.06 -11.81 14.98 64.96 -11.51 15.45 67.31 -11.06 15.40 67.34 -9.69 14.74 2 0 8.84-999 ?-999 ?-999 ? O2 PO4 B 157 mSER~B 128 66.25 -12.77 14.08 67.20 -12.88 13.80 64.76 -14.62 14.58 63.58 -14.94 14.71 65.16 -13.57 13.56 65.58 -14.23 12.26 2 0 9.56-999 ?-999 ?-999 ? O2 PO4 B 157 mMET~B 129 65.75 -15.15 15.31 66.66 -14.84 15.07 64.65 -15.45 17.48 64.73 -14.26 17.68 65.46 -16.11 16.39 66.76 -16.61 17.04 2 0 10.02-999 ?-999 ?-999 ? O2 PO4 B 157 mGLY~B 130 63.87 -16.25 18.20 63.73 -17.17 17.83 64.26 -15.00 20.32 65.40 -15.44 20.51 63.27 -15.76 19.44-999.99-999.99-999.99 1 0 13.38-999 ?-999 ?-999 ? O2 PO4 B 157 mGLY~B 131 63.81 -13.88 20.88 62.86 -13.67 20.62 65.17 -13.83 22.97 66.29 -13.58 23.44 64.61 -13.04 21.78-999.99-999.99-999.99 1 0 13.91-999 ?-999 ?-999 ? O2 PO4 B 157 mARG~B 132 64.40 -14.81 23.42 63.53 -14.90 22.93 66.02 -16.54 24.19 66.93 -16.75 25.04 64.81 -15.67 24.54 63.61 -16.53 24.99 2 0 15.69-999 ?-999 ?-999 ? O2 PO4 B 157 mVAL~B 133 66.04 -17.09 22.97 65.21 -16.94 22.43 68.45 -16.96 22.38 69.55 -17.31 22.83 67.22 -17.86 22.52 66.96 -18.62 21.18 3 0 12.93-999 ?-999 ?-999 ? O2 PO4 B 157 mLEU~B 134 68.30 -15.81 21.74 67.39 -15.65 21.36 69.97 -14.46 23.02 71.17 -14.42 23.22 69.44 -14.88 21.64 69.10 -13.65 20.78 3 0 10.70-999 ?-999 ?-999 ? O2 PO4 B 157 mASP~B 135 69.08 -14.13 23.96 68.13 -14.14 23.64 70.41 -14.84 26.03 71.45 -14.51 26.63 69.49 -13.79 25.35 68.24 -13.48 26.20 2 0 14.11-999 ?-999 ?-999 ? O2 PO4 B 157 mSER~B 136 70.02 -16.11 25.92 69.15 -16.24 25.46 72.22 -17.24 25.82 73.22 -17.40 26.51 70.83 -17.19 26.46 70.13 -18.56 26.32 2 0 14.86-999 ?-999 ?-999 ? O2 PO4 B 157 mLEU~B 137 72.27 -17.08 24.50 71.37 -16.98 24.06 74.40 -15.82 24.17 75.60 -15.95 24.46 73.55 -17.05 23.78 73.30 -17.14 22.26 3 0 11.76-999 ?-999 ?-999 ? O2 PO4 B 157 mALA~B 138 73.76 -14.63 24.19 72.81 -14.69 23.90 75.06 -13.49 25.99 76.23 -13.17 26.18 74.43 -13.37 24.60 73.42 -12.19 24.54 2 0 12.27-999 ?-999 ?-999 ? O4 PO4 B 157 mARG~B 139 74.31 -14.02 26.95 73.39 -14.30 26.67 75.95 -15.21 28.41 76.88 -15.13 29.21 74.86 -14.14 28.32 73.74 -14.39 29.32 2 0 15.89-999 ?-999 ?-999 ? O4 PO4 B 157 mARG~B 140 75.81 -16.24 27.58 74.95 -16.26 27.07 78.18 -16.56 27.00 79.23 -16.77 27.61 76.88 -17.22 27.46 76.49 -18.39 26.54 2 0 15.09-999 ?-999 ?-999 ? O3 PO4 B 157 mMET~B 141 78.09 -15.76 25.93 77.17 -15.69 25.54 79.83 -14.10 26.44 81.04 -14.02 26.64 79.26 -15.06 25.40 78.93 -14.31 24.11 2 0 13.23-999 ?-999 ?-999 ? O4 PO4 B 157 mILE~B 142 78.94 -13.33 27.08 77.99 -13.46 26.81 80.16 -13.12 29.22 81.22 -12.66 29.63 79.39 -12.39 28.11 78.20 -11.60 28.75 3 0 15.87-999 ?-999 ?-999 ? O4 PO4 B 157 mASN~B 143 79.60 -14.22 29.71 78.69 -14.41 29.33 81.61 -15.57 30.23 82.55 -15.59 31.01 80.27 -15.05 30.71 79.39 -16.24 31.14 2 0 18.61-999 ?-999 ?-999 ? O4 PO4 B 157 mASP~B 144 81.71 -15.96 28.95 80.87 -15.85 28.43 84.01 -15.39 28.29 85.19 -15.57 28.55 82.99 -16.52 28.42 82.84 -17.14 27.01 2 0 17.17-999 ?-999 ?-999 ? O3 PO4 B 157 mVAL~B 145 83.55 -14.20 27.94 82.56 -14.17 27.80 84.99 -12.66 29.17 86.20 -12.54 29.36 84.48 -13.06 27.77 83.86 -11.84 27.01 3 0 17.17-999 ?-999 ?-999 ? O4 PO4 B 157 mILE~B 146 84.08 -12.53 30.15 83.14 -12.70 29.87 85.53 -13.18 32.06 86.57 -12.81 32.64 84.51 -12.16 31.52 83.31 -11.92 32.49 3 0 20.62-999 ?-999 ?-999 ? O4 PO4 B 157 mSER~B 147 85.24 -14.47 31.88 84.33 -14.64 31.48 87.52 -15.34 31.53 88.61 -15.45 32.15 86.18 -15.53 32.25 85.57 -16.92 31.99 2 0 21.95-999 ?-999 ?-999 ? O3 PO4 B 157 mGLY~B 148 87.46 -15.03 30.23 86.54 -14.99 29.83 89.46 -13.58 29.99 90.68 -13.62 30.00 88.67 -14.76 29.47-999.99-999.99-999.99 1 0 20.82-999 ?-999 ?-999 ? O3 PO4 B 157 mVAL~B 149 88.78 -12.55 30.48 87.79 -12.66 30.42 90.21 -11.77 32.30 91.37 -11.39 32.51 89.43 -11.35 31.04 88.36 -10.24 31.39 3 0 22.64-999 ?-999 ?-999 ? O4 PO4 B 157 mLYS~B 150 89.54 -12.56 33.12 88.63 -12.81 32.78 91.32 -13.88 34.13 92.36 -13.71 34.76 90.10 -13.01 34.40 89.04 -13.76 35.20 2 0 25.71-999 ?-999 ?-999 ? O4 PO4 B 157 mARG~B 151 91.20 -14.77 33.14 90.31 -14.76 32.68 93.49 -14.88 32.27 94.61 -15.08 32.76 92.28 -15.66 32.76 91.83 -16.67 31.69 2 0 25.57-999 ?-999 ?-999 ? O3 PO4 B 157 mGLU~B 152 93.26 -13.97 31.32 92.29 -13.91 31.06 95.01 -12.25 31.77 96.22 -11.99 31.66 94.31 -13.15 30.74 93.77 -12.32 29.58 2 0 25.41-999 ?-999 ?-999 ? O4 PO4 B 157 mLEU~B 153 94.24 -11.74 32.72 93.26 -11.92 32.61 95.43 -11.90 34.89 96.53 -11.63 35.38 94.81 -10.98 33.84 93.75 -10.08 34.49 3 0 28.16-999 ?-999 ?-999 ? O4 PO4 B 157