HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-OCT-04 1XQ4 COMPND PROTEIN APAG; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PERTUSSIS; SOURCE 3 ORGANISM_TAXID: 520; SOURCE 4 GENE: APAG; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21(BL21) AUTHOR F.FOROUHAR,W.YONG,S.M.VOROBIEV,R.XIAO,T.B.ACTON, AUTHOR 2 G.T.MONTELIONE,J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 101 8 HET MSE A 126 8 HET MSE B 101 8 HET MSE B 126 8 HET MSE C 101 8 HET MSE C 126 8 HET MSE D 101 8 HET MSE D 126 8 HET PO4 A 401 5 HET PO4 B 402 5 HET PO4 C 403 5 HET PO4 D 404 5 SITE 1 AC1 5 HIS A 55 ARG A 69 THR A 104 HIS A 106 SITE 1 AC2 5 HIS B 55 ARG B 69 THR B 104 HIS B 106 SITE 1 AC3 5 HIS C 55 ARG C 69 THR C 104 HIS C 106 SITE 1 AC4 6 HIS D 55 ARG D 69 THR D 104 HIS D 106 mPRO.A 7 62.84 118.67 107.75 63.74 119.08 107.56 60.59 118.13 106.81 60.98 118.61 105.75 61.52 118.07 108.03 60.93 118.84 109.20 3 0 25.27-999 ?-999 ?-999 ? O3 PO4 D 404 mVAL.A 8 59.36 117.66 106.99 59.20 117.33 107.91 58.85 117.25 104.54 59.21 118.10 103.73 58.34 117.63 105.93 57.57 118.98 105.83 3 0 23.19-999 ?-999 ?-999 ? O3 PO4 D 404 mLYS.A 9 58.87 115.94 104.29 58.55 115.38 105.05 58.30 115.67 101.91 57.14 116.01 102.18 59.32 115.38 103.01 59.46 113.86 103.10 2 0 19.55-999 ?-999 ?-999 ? O3 PO4 D 404 mPRO.A 10 58.72 115.51 100.65 59.67 115.22 100.56 56.79 114.62 99.39 55.60 114.88 99.22 57.83 115.74 99.51 58.80 115.79 98.33 3 0 16.69-999 ?-999 ?-999 ? O3 PO4 D 404 mTYR.A 11 57.25 113.38 99.46 58.24 113.31 99.58 56.57 111.35 100.59 57.63 110.73 100.75 56.36 112.23 99.38 56.61 111.44 98.09 3 0 15.43-999 ?-999 ?-999 ? O3 PO4 D 404 mASP.A 12 55.56 111.30 101.45 54.76 111.83 101.19 54.30 110.05 103.17 53.35 110.83 103.25 55.66 110.52 102.68 56.34 111.36 103.76 2 0 16.76-999 ?-999 ?-999 ? O1 PO4 A 401 mLEU^A 13 54.21 108.76 103.48 55.04 108.24 103.32 53.37 107.38 105.23 54.31 106.58 105.18 52.98 108.19 104.00 52.30 107.29 102.97 3 0 15.48-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 14 52.66 107.59 106.34 51.95 108.28 106.27 51.80 105.90 107.83 50.64 106.26 107.68 52.96 106.82 107.54 53.24 107.74 108.74 2 0 15.66-999 ?-999 ?-999 ? O4 PO4 A 401 mVAL^A 15 52.13 104.68 108.24 53.12 104.53 108.33 51.16 103.17 109.96 52.21 102.82 110.49 51.14 103.67 108.53 51.34 102.46 107.61 3 0 14.44-999 ?-999 ?-999 ? O4 PO4 A 401 mSER^A 16 49.99 103.13 110.58 49.21 103.46 110.06 48.86 101.50 111.92 47.77 101.65 111.36 49.89 102.62 111.94 49.46 103.71 112.91 2 0 16.65-999 ?-999 ?-999 ? O4 PO4 A 401 mVAL^A 17 49.20 100.38 112.54 50.11 100.39 112.94 48.04 98.82 114.04 48.99 98.63 114.82 48.29 99.24 112.60 48.86 98.03 111.82 3 0 16.50-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 18 46.77 98.66 114.40 46.11 98.86 113.68 45.63 96.90 115.70 44.44 96.88 115.42 46.41 98.22 115.74 45.53 99.27 116.46 2 0 19.75-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO^A 19 46.32 95.79 115.97 47.29 95.93 116.17 44.85 94.21 117.21 45.04 94.86 118.23 45.67 94.47 115.96 46.86 93.52 115.86 3 0 19.87-999 ?-999 ?-999 ? O4 PO4 A 401 mARG^A 20 43.92 93.26 117.12 43.87 92.83 116.22 42.41 91.55 118.04 41.72 91.33 117.05 43.08 92.91 118.25 42.02 93.99 118.50 2 0 23.27-999 ?-999 ?-999 ? O4 PO4 A 401 mTYR^A 21 42.64 90.65 118.99 43.24 90.97 119.72 40.53 89.45 118.98 39.99 90.30 119.68 42.06 89.32 118.95 42.56 88.52 120.16 3 0 24.86-999 ?-999 ?-999 ? O4 PO4 A 401 mVAL.A 22 39.84 88.61 118.22 40.41 87.97 117.69 37.82 87.30 118.68 37.74 86.31 117.95 38.38 88.63 118.16 37.88 88.86 116.71 3 0 26.82-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO~A 23 37.43 87.27 119.96 37.55 88.14 120.43 35.58 85.58 119.99 35.41 84.40 119.71 36.88 86.07 120.61 36.67 86.53 122.06 3 0 30.13-999 ?-999 ?-999 ? O4 PO4 A 401 mGLU~A 24 34.67 86.52 119.77 34.96 87.44 120.02 33.39 85.30 117.98 32.38 84.69 117.64 33.36 86.21 119.21 32.63 87.51 118.86 2 0 31.69-999 ?-999 ?-999 ? O4 PO4 A 401 mGLN~A 25 34.53 85.22 117.31 35.28 85.77 117.69 35.94 83.57 116.12 36.48 83.27 115.06 34.64 84.38 116.13 34.53 85.23 114.86 2 0 29.43-999 ?-999 ?-999 ? O4 PO4 A 401 mSER~A 26 36.42 83.23 117.31 35.87 83.55 118.08 37.41 81.26 118.37 36.64 81.34 119.33 37.64 82.46 117.46 38.76 83.34 118.03 2 0 28.73-999 ?-999 ?-999 ? O4 PO4 A 401 mASP~A 27 38.07 80.14 118.07 38.65 80.21 117.26 39.31 78.31 119.10 39.77 77.48 118.31 37.94 78.93 118.88 37.02 77.91 118.20 2 0 30.97-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO~A 28 39.99 78.71 120.18 39.51 79.39 120.74 41.35 76.69 120.73 42.40 76.06 120.59 41.32 78.20 120.51 41.69 78.98 121.77 3 0 30.48-999 ?-999 ?-999 ? O4 PO4 A 401 mSER~A 29 40.19 76.11 121.06 39.42 76.74 121.13 40.22 73.91 119.98 40.50 72.71 119.96 40.09 74.67 121.29 38.76 74.33 121.94 2 0 33.55-999 ?-999 ?-999 ? O4 PO4 A 401 mGLN~A 30 40.01 74.63 118.88 39.78 75.59 119.05 41.29 74.69 116.82 41.44 74.53 115.61 40.12 74.05 117.55 38.83 74.30 116.77 2 0 31.65-999 ?-999 ?-999 ? O4 PO4 A 401 mGLN~A 31 42.13 75.41 117.56 41.90 75.43 118.53 42.82 77.11 115.94 43.47 77.32 114.92 43.28 76.09 116.98 44.24 75.08 116.33 2 0 28.40-999 ?-999 ?-999 ? O4 PO4 A 401 mGLN.A 32 41.68 77.73 116.22 41.27 77.45 117.09 41.19 80.14 115.95 40.28 80.57 116.66 41.10 78.74 115.34 39.63 78.41 115.06 2 0 27.04-999 ?-999 ?-999 ? O4 PO4 A 401 mTYR^A 33 42.28 80.84 115.66 42.93 80.37 115.06 42.25 83.24 115.09 42.92 83.23 114.05 42.46 82.19 116.18 43.86 82.34 116.79 3 0 24.96-999 ?-999 ?-999 ? O4 PO4 A 401 mVAL^A 34 41.32 84.15 115.34 40.87 84.03 116.23 41.30 86.58 114.97 40.77 86.97 116.01 40.99 85.21 114.40 39.49 85.19 114.06 3 0 23.50-999 ?-999 ?-999 ? O4 PO4 A 401 mPHE^A 35 42.15 87.32 114.27 42.51 86.88 113.45 41.99 89.69 113.71 41.72 89.38 112.55 42.49 88.67 114.71 44.01 88.84 114.82 3 0 21.59-999 ?-999 ?-999 ? O4 PO4 A 401 mALA^A 36 41.85 90.93 114.16 42.07 91.05 115.13 42.42 93.13 113.47 42.63 93.60 114.59 41.42 92.00 113.29 40.03 92.48 113.68 2 0 20.85-999 ?-999 ?-999 ? O4 PO4 A 401 mTYR^A 37 43.07 93.53 112.39 42.86 93.03 111.55 43.35 95.83 111.80 42.62 95.68 110.82 44.01 94.64 112.47 45.34 94.29 111.79 3 0 18.31-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 38 43.58 97.02 112.34 44.16 97.02 113.15 44.14 99.07 111.26 44.97 99.52 112.05 43.00 98.21 111.76 42.17 99.00 112.78 2 0 19.06-999 ?-999 ?-999 ? O4 PO4 A 401 mVAL^A 39 44.18 99.28 109.95 43.43 98.86 109.44 44.83 101.54 109.25 43.67 101.86 109.02 45.24 100.07 109.35 45.60 99.56 107.94 3 0 16.50-999 ?-999 ?-999 ? O4 PO4 A 401 mARG^A 40 45.80 102.42 109.44 46.70 102.02 109.62 46.65 104.49 108.54 47.79 104.62 108.99 45.55 103.85 109.38 45.54 104.42 110.80 2 0 18.06-999 ?-999 ?-999 ? O4 PO4 A 401 mILE^A 41 46.32 104.87 107.31 45.36 104.71 107.06 47.13 106.99 106.48 46.01 107.50 106.36 47.30 105.48 106.44 47.15 104.97 104.98 3 0 16.61-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 42 48.23 107.71 106.65 49.07 107.18 106.73 49.22 109.77 105.84 50.39 109.39 105.92 48.15 109.15 106.71 48.34 109.68 108.15 2 0 19.03-999 ?-999 ?-999 ? O4 PO4 A 401 mASN^A 43 48.82 110.73 105.01 47.85 110.94 105.04 50.49 112.46 104.96 49.93 113.52 105.27 49.78 111.40 104.15 49.08 112.07 102.96 2 0 19.50-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR.A 44 51.74 112.17 105.29 52.06 111.29 104.95 53.59 113.83 105.21 54.59 114.34 105.73 52.57 113.07 106.07 53.33 112.28 107.17 2 0 20.70-999 ?-999 ?-999 ? O4 PO4 A 401 mGLY.A 45 53.33 113.90 103.91 52.49 113.45 103.62 53.63 115.86 102.44 52.46 116.16 102.67 54.24 114.59 103.01-999.99-999.99-999.99 1 0 20.06-999 ?-999 ?-999 ? O3 PO4 D 404 mSER.A 46 54.43 116.61 101.69 55.35 116.24 101.57 53.11 117.77 99.85 52.41 118.72 99.50 53.97 117.87 101.11 55.18 118.77 100.84 2 0 19.95-999 ?-999 ?-999 ? O3 PO4 D 404 mHIS.A 47 53.16 116.63 99.17 53.77 115.94 99.55 51.45 115.25 98.07 51.68 114.35 98.88 52.37 116.45 97.95 53.27 116.19 96.73 3 0 17.35-999 ?-999 ?-999 ? O3 PO4 D 404 mPRO.A 48 50.39 115.21 97.25 50.28 115.99 96.63 50.24 112.79 96.87 51.30 112.87 96.25 49.49 114.06 97.32 48.37 114.43 96.35 3 0 17.33-999 ?-999 ?-999 ? O3 PO4 D 404 mALA^A 49 49.71 111.63 97.22 48.87 111.70 97.76 49.22 109.34 96.86 48.24 109.50 97.60 50.33 110.37 96.84 51.43 109.99 97.79 2 0 15.42-999 ?-999 ?-999 ? O3 PO4 D 404 mGLN^A 50 49.37 108.29 96.06 50.23 108.28 95.55 48.83 105.87 96.34 49.94 105.46 96.01 48.35 107.26 95.95 47.82 107.28 94.52 2 0 15.87-999 ?-999 ?-999 ? O3 PO4 D 404 mVAL^A 51 47.98 105.15 97.06 47.12 105.61 97.28 47.94 102.90 96.31 46.81 102.90 95.82 48.30 103.80 97.49 47.48 103.39 98.76 3 0 13.03-999 ?-999 ?-999 ? O2 PO4 A 401 mILE^A 52 48.91 102.12 95.84 49.78 102.17 96.32 48.43 99.80 95.08 47.32 99.29 94.94 48.65 101.26 94.70 49.81 101.38 93.66 3 0 11.25-999 ?-999 ?-999 ? O2 PO4 A 401 mSER^A 53 49.48 99.13 95.56 50.31 99.67 95.63 49.85 97.45 97.37 50.44 98.31 98.02 49.37 97.73 95.94 50.17 96.87 94.97 2 0 8.33-999 ?-999 ?-999 ? O2 PO4 A 401 mARG^A 54 49.58 96.23 97.84 49.11 95.64 97.18 50.54 94.39 99.23 50.04 93.48 98.57 49.96 95.80 99.19 48.73 95.84 100.11 2 0 7.09-999 ?-999 ?-999 ? O2 PO4 A 401 mHIS^A 55 51.59 94.22 100.02 51.90 95.06 100.47 52.24 92.62 101.72 52.76 93.41 102.52 52.23 92.93 100.21 53.67 92.95 99.71 3 0 -5.05-999 ?-999 ?-999 ? O4 PO4 A 401s mTRP^A 56 51.68 91.47 102.10 51.32 90.94 101.33 52.30 89.72 103.78 52.13 88.74 103.06 51.61 91.05 103.50 50.15 90.90 103.93 3 0 7.28-999 ?-999 ?-999 ? O4 PO4 A 401 mILE^A 57 53.06 89.69 104.87 53.13 90.56 105.35 53.20 88.16 106.69 53.54 88.88 107.64 53.72 88.46 105.29 55.23 88.63 105.39 3 0 8.50-999 ?-999 ?-999 ? O4 PO4 A 401 mILE^A 58 52.37 87.14 106.83 52.12 86.66 105.99 52.61 85.57 108.63 52.72 84.58 107.89 51.88 86.82 108.15 50.34 86.59 108.18 3 0 12.20-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 59 53.14 85.63 109.85 52.99 86.49 110.33 53.20 83.83 111.60 52.67 84.49 112.49 53.88 84.51 110.42 55.28 84.94 110.84 2 0 14.59-999 ?-999 ?-999 ? O4 PO4 A 401 mASP.A 60 53.26 82.50 111.60 53.78 82.14 110.82 53.40 81.57 113.95 54.56 81.95 114.06 52.65 81.65 112.62 52.51 80.23 112.05 2 0 18.33-999 ?-999 ?-999 ? O4 PO4 A 401 mGLY.A 61 52.70 81.07 114.96 51.75 80.83 114.75 54.33 79.77 116.18 55.13 79.57 117.10 53.30 80.89 116.26-999.99-999.99-999.99 1 0 21.38-999 ?-999 ?-999 ? O4 PO4 A 401 mGLU.A 62 54.31 79.04 115.06 53.60 79.30 114.41 56.17 78.27 113.67 56.75 77.36 113.08 55.26 77.96 114.85 54.54 76.63 114.59 2 0 22.03-999 ?-999 ?-999 ? O3 PO4 A 401 mGLU.A 63 56.29 79.55 113.33 55.74 80.16 113.90 56.62 79.67 110.83 57.40 79.63 109.88 57.13 80.02 112.22 58.55 79.46 112.38 2 0 18.52-999 ?-999 ?-999 ? O3 PO4 A 401 mARG.A 64 55.31 79.41 110.70 54.80 79.46 111.56 54.29 80.36 108.68 53.37 81.06 109.11 54.71 79.08 109.41 53.48 78.21 109.60 2 0 17.59-999 ?-999 ?-999 ? O3 PO4 A 401 mVAL^A 65 54.96 80.65 107.58 55.67 79.99 107.33 53.56 81.69 105.76 53.32 80.60 105.25 54.67 81.86 106.81 55.93 82.37 106.08 3 0 13.91-999 ?-999 ?-999 ? O3 PO4 A 401 mGLN^A 66 52.90 82.81 105.47 53.21 83.60 106.00 51.99 84.26 103.89 52.32 85.21 104.61 51.84 82.87 104.48 50.47 82.76 105.15 2 0 13.00-999 ?-999 ?-999 ? O3 PO4 A 401 mGLU^A 67 51.79 84.39 102.59 51.55 83.54 102.11 50.63 86.06 101.20 49.95 85.20 100.65 51.90 85.69 101.95 53.08 85.71 100.98 2 0 9.93-999 ?-999 ?-999 ? O3 PO4 A 401 mVAL^A 68 50.31 87.34 101.21 50.93 87.92 101.74 49.63 89.01 99.69 50.35 89.86 100.20 49.15 87.83 100.49 48.02 88.29 101.44 3 0 9.85-999 ?-999 ?-999 ? O2 PO4 A 401 mARG^A 69 49.26 89.04 98.41 48.71 88.25 98.13 48.39 90.49 96.67 47.62 89.61 96.26 49.62 90.14 97.51 50.78 89.74 96.59 2 0 -7.71-999 ?-999 ?-999 ? O2 PO4 A 401s mGLY^A 70 48.19 91.78 96.42 48.88 92.40 96.80 47.12 93.69 95.34 48.10 94.35 95.68 47.05 92.21 95.64-999.99-999.99-999.99 1 0 9.71-999 ?-999 ?-999 ? O2 PO4 A 401 mLEU^A 71 46.07 94.22 94.72 45.33 93.58 94.53 45.10 96.43 95.24 44.02 95.97 95.60 46.04 95.63 94.36 45.62 95.77 92.89 3 0 11.07-999 ?-999 ?-999 ? O2 PO4 A 401 mGLY.A 72 45.51 97.64 95.57 46.41 97.91 95.21 44.43 98.02 97.83 44.85 96.94 98.25 44.68 98.50 96.40-999.99-999.99-999.99 1 0 12.80-999 ?-999 ?-999 ? O2 PO4 A 401 mVAL.A 73 43.73 98.86 98.58 43.48 99.71 98.12 41.86 98.70 99.99 41.32 99.78 99.74 43.38 98.56 99.96 44.07 99.55 100.96 3 0 14.22-999 ?-999 ?-999 ? O2 PO4 A 401 mVAL.A 74 41.18 97.59 100.26 41.74 96.78 100.42 39.19 97.94 98.90 38.27 98.75 98.77 39.72 97.60 100.30 39.19 98.65 101.28 3 0 17.45-999 ?-999 ?-999 ? O2 PO4 A 401 mGLY.A 75 39.79 97.32 97.89 40.53 96.71 98.15 39.45 98.97 96.03 38.65 99.39 95.18 39.38 97.53 96.51-999.99-999.99-999.99 1 0 17.56-999 ?-999 ?-999 ? O2 PO4 A 401 mGLN.A 76 40.41 99.72 96.54 41.02 99.25 97.18 42.02 101.47 96.24 42.81 100.80 96.90 40.54 101.11 96.18 39.74 101.95 97.17 2 0 17.64-999 ?-999 ?-999 ? O2 PO4 A 401 mGLN.A 77 42.39 102.52 95.53 41.65 102.96 95.02 43.62 104.48 95.71 43.65 105.25 94.75 43.77 102.98 95.51 44.42 102.68 94.17 2 0 15.88-999 ?-999 ?-999 ? O2 PO4 A 401 mPRO.A 78 43.45 104.90 96.97 43.45 104.16 97.64 44.45 107.23 97.06 45.61 106.90 97.31 43.28 106.31 97.32 42.88 106.24 98.80 3 0 18.29-999 ?-999 ?-999 ? O2 PO4 A 401 mLEU^A 79 44.12 108.39 96.51 43.14 108.50 96.33 44.89 110.37 97.37 43.98 111.20 97.37 45.10 109.41 96.21 44.75 110.03 94.84 3 0 18.62-999 ?-999 ?-999 ? O3 PO4 D 404 mLEU^A 80 45.73 110.21 98.39 46.43 109.52 98.25 46.28 112.36 99.57 47.47 112.46 99.28 45.61 111.01 99.61 46.19 110.24 100.79 3 0 20.59-999 ?-999 ?-999 ? O2 PO4 A 401 mALA.A 81 45.50 113.39 99.89 44.55 113.15 100.09 46.94 114.83 101.14 46.82 114.04 102.08 46.02 114.74 99.93 44.88 115.74 100.07 2 0 21.55-999 ?-999 ?-999 ? O3 PO4 D 404 mPRO.A 82 47.89 115.78 101.11 47.94 116.37 100.31 47.88 116.15 103.50 47.07 117.08 103.49 48.77 115.86 102.29 49.70 117.03 101.94 3 0 22.10-999 ?-999 ?-999 ? O3 PO4 D 404 mGLY.A 83 48.01 115.31 104.53 48.67 114.58 104.42 46.03 114.56 105.90 45.68 114.23 107.04 47.20 115.51 105.71-999.99-999.99-999.99 1 0 24.52-999 ?-999 ?-999 ? O4 PO4 A 401 mGLU.A 84 45.39 114.12 104.82 45.74 114.44 103.94 44.67 111.78 105.29 45.82 111.37 105.09 44.26 113.22 104.99 43.32 113.27 103.79 2 0 23.81-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 85 43.71 111.01 105.81 42.82 111.47 105.90 42.96 108.68 105.59 41.88 109.08 105.15 43.96 109.64 106.20 43.88 109.49 107.75 2 0 21.53-999 ?-999 ?-999 ? O4 PO4 A 401 mPHE^A 86 43.33 107.40 105.58 44.23 107.24 105.99 42.64 105.17 105.97 43.75 104.69 106.18 42.49 106.35 105.04 42.97 105.98 103.63 3 0 19.95-999 ?-999 ?-999 ? O4 PO4 A 401 mGLU^A 87 41.53 104.69 106.54 40.68 105.17 106.31 40.54 102.50 107.30 39.36 102.80 107.08 41.62 103.55 107.45 41.69 104.00 108.92 2 0 19.85-999 ?-999 ?-999 ? O4 PO4 A 401 mTYR^A 88 40.98 101.26 107.43 41.96 101.20 107.62 40.67 99.01 108.22 41.78 99.12 108.75 40.12 100.09 107.30 40.18 99.58 105.86 3 0 19.63-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 89 39.88 97.95 108.40 39.00 97.99 107.94 40.01 95.56 108.44 38.90 95.40 107.92 40.33 96.83 109.21 39.63 96.79 110.62 2 0 19.53-999 ?-999 ?-999 ? O4 PO4 A 401 mSER^A 90 41.00 94.68 108.35 41.84 95.00 108.81 41.19 92.31 108.71 41.71 92.60 109.78 40.89 93.40 107.67 41.92 93.32 106.53 2 0 18.10-999 ?-999 ?-999 ? O4 PO4 A 401 mGLY^A 91 40.86 91.06 108.39 40.45 90.94 107.48 42.37 89.18 109.07 42.98 89.28 108.02 41.09 89.96 109.32-999.99-999.99-999.99 1 0 19.12-999 ?-999 ?-999 ? O4 PO4 A 401 mCYH^A 92 42.78 88.39 110.06 42.19 88.41 110.87 43.84 86.30 110.78 43.97 86.32 112.00 43.98 87.57 109.95 45.21 88.34 110.45 2 0 17.83-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO^A 93 43.56 85.17 110.11 43.47 85.27 109.12 44.74 83.24 111.11 45.70 83.37 110.35 43.40 83.90 110.81 42.54 83.09 109.85 3 0 20.30-999 ?-999 ?-999 ? O4 PO4 A 401 mLEU^A 94 44.79 82.54 112.25 43.94 82.53 112.76 45.68 80.62 113.53 44.72 80.63 114.30 46.01 81.84 112.67 46.91 82.79 113.47 3 0 20.91-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO.A 95 46.47 79.55 113.40 47.22 79.66 112.74 46.86 78.47 115.58 46.56 77.69 116.49 46.24 78.33 114.18 46.93 77.24 113.36 3 0 23.88-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR.A 96 47.74 79.46 115.71 47.88 80.01 114.89 47.91 80.98 117.59 47.47 81.89 116.88 48.43 79.70 116.96 49.95 79.85 116.75 2 0 23.96-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO.A 97 47.93 81.06 118.93 48.30 80.24 119.37 48.32 83.47 119.47 47.92 84.57 119.85 47.46 82.23 119.67 47.41 81.73 121.11 3 0 25.04-999 ?-999 ?-999 ? O4 PO4 A 401 mILE^A 98 49.52 83.31 118.91 49.76 82.37 118.68 50.97 84.40 117.26 51.06 83.33 116.65 50.36 84.47 118.65 51.54 84.60 119.64 3 0 22.20-999 ?-999 ?-999 ? O4 PO4 A 401 mGLY^A 99 51.40 85.57 116.78 51.26 86.36 117.37 52.42 87.06 115.11 52.18 87.99 115.88 52.01 85.64 115.46-999.99-999.99-999.99 1 0 18.48-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 100 53.05 87.22 113.96 53.20 86.38 113.44 53.01 88.81 112.11 52.69 87.90 111.36 53.48 88.54 113.52 55.00 88.68 113.53 2 0 15.23-999 ?-999 ?-999 ? O4 PO4 A 401 mMETA 101 52.94 90.09 111.76 53.20 90.72 112.49 53.46 91.65 110.04 53.71 92.56 110.82 52.53 90.52 110.44 51.10 91.05 110.45 2 0 12.13-999 ?-999 ?-999 ? O4 PO4 A 401 mARG^A 102 53.98 91.57 108.82 53.72 90.75 108.31 54.63 92.70 106.80 54.47 91.68 106.13 54.85 92.61 108.30 56.31 92.31 108.61 2 0 8.95-999 ?-999 ?-999 ? O4 PO4 A 401 mGLY^A 103 54.59 93.92 106.28 54.73 94.68 106.92 54.86 95.33 104.18 55.74 96.02 104.68 54.36 94.07 104.86-999.99-999.99-999.99 1 0 5.83-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^A 104 54.28 95.60 103.01 53.57 94.95 102.75 53.51 97.29 101.37 52.70 96.52 100.83 54.65 96.76 102.21 55.77 96.42 101.22 2 0 -4.53-999 ?-999 ?-999 ? O4 PO4 A 401s mTYR^A 105 53.44 98.61 101.26 54.10 99.11 101.81 53.33 99.84 99.31 54.39 100.38 99.60 52.45 99.25 100.40 51.70 100.38 101.10 3 0 7.15-999 ?-999 ?-999 ? O4 PO4 A 401 mHIS^A 106 52.90 99.69 98.06 52.05 99.17 97.96 52.80 101.47 96.55 51.60 101.35 96.28 53.63 100.27 96.93 53.74 99.26 95.79 3 0 -7.22-999 ?-999 ?-999 ? O2 PO4 A 401s mCYH^A 107 53.43 102.64 96.54 54.41 102.60 96.74 53.31 104.67 95.12 54.29 104.25 94.51 52.70 103.87 96.25 52.65 104.74 97.52 2 0 10.96-999 ?-999 ?-999 ? O2 PO4 A 401 mVAL^A 108 52.73 105.84 94.86 51.94 106.04 95.45 52.85 108.17 94.09 51.71 108.48 94.44 53.21 106.72 93.81 52.62 106.33 92.44 3 0 11.03-999 ?-999 ?-999 ? O3 PO4 D 404 mGLY^A 109 53.82 109.06 93.92 54.70 108.69 93.64 52.76 111.05 93.00 52.57 110.39 91.98 53.56 110.47 94.14-999.99-999.99-999.99 1 0 11.43-999 ?-999 ?-999 ? O3 PO4 D 404 mGLU.A 110 52.27 112.28 93.15 52.48 112.72 94.02 52.35 113.05 90.85 51.84 113.10 89.72 51.49 112.88 92.08 50.89 114.23 92.50 2 0 12.17-999 ?-999 ?-999 ? O3 PO4 D 404 mASN.A 111 53.66 113.14 91.05 53.94 113.09 92.01 54.88 111.94 89.26 55.88 111.78 88.56 54.58 113.29 89.93 55.88 113.97 90.38 2 0 9.19-999 ?-999 ?-999 ? O3 PO4 D 404 mGLY.A 112 54.01 110.97 89.49 53.25 111.21 90.09 55.30 108.77 89.41 55.35 107.59 89.07 54.18 109.66 88.89-999.99-999.99-999.99 1 0 7.19-999 ?-999 ?-999 ? O3 PO4 D 404 mILE.A 113 56.21 109.31 90.21 56.07 110.28 90.43 56.85 107.51 91.80 56.29 107.90 92.82 57.29 108.48 90.71 58.43 109.32 91.27 3 0 6.26-999 ?-999 ?-999 ? O3 PO4 D 404 mPRO^A 114 57.11 106.22 91.59 57.57 106.00 90.73 57.67 105.22 93.78 58.81 105.67 93.69 56.71 105.23 92.60 56.74 103.92 91.81 3 0 8.49-999 ?-999 ?-999 ? O3 PO4 D 404 mPHE^A 115 57.17 104.71 94.90 56.22 104.42 94.84 57.25 103.62 97.06 56.05 103.34 96.90 57.96 104.58 96.12 58.20 105.96 96.77 3 0 10.02-999 ?-999 ?-999 ? O1 PO4 A 401 mGLU^A 116 57.98 103.08 98.03 58.94 103.38 98.04 57.36 102.63 100.40 58.32 103.22 100.90 57.40 102.13 98.96 58.18 100.82 98.90 2 0 -7.57-999 ?-999 ?-999 ? O1 PO4 A 401s mVAL^A 117 56.22 102.40 101.05 55.51 101.96 100.50 55.93 101.44 103.21 54.88 100.79 103.24 56.02 102.76 102.46 54.72 103.57 102.67 3 0 9.33-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO^A 118 57.05 101.01 103.82 57.83 101.62 103.72 56.22 99.72 105.79 55.94 100.74 106.41 57.11 99.75 104.57 58.58 99.64 104.92 3 0 7.57-999 ?-999 ?-999 ? O4 PO4 A 401 mILE^A 119 55.78 98.52 106.14 56.09 97.77 105.55 55.65 97.52 108.33 55.79 96.31 108.18 54.91 98.34 107.28 53.64 97.63 106.86 3 0 9.02-999 ?-999 ?-999 ? O4 PO4 A 401 mALA^A 120 56.10 98.19 109.38 55.89 99.16 109.36 56.18 96.32 111.07 54.97 96.32 111.32 56.85 97.56 110.47 57.13 98.58 111.57 2 0 11.33-999 ?-999 ?-999 ? O4 PO4 A 401 mGLU^A 121 56.98 95.28 111.30 57.94 95.44 111.06 55.89 94.20 113.24 56.57 94.64 114.16 56.48 94.03 111.85 57.60 92.98 111.89 2 0 12.11-999 ?-999 ?-999 ? O4 PO4 A 401 mPHE^A 122 54.61 93.87 113.38 54.17 93.56 112.54 53.43 92.55 115.05 53.38 91.65 114.20 53.94 93.95 114.67 52.77 94.93 114.61 3 0 15.26-999 ?-999 ?-999 ? O4 PO4 A 401 mLEU^A 123 53.05 92.36 116.31 53.12 93.16 116.91 51.10 90.97 117.07 50.44 91.96 117.36 52.58 91.05 116.73 53.39 90.53 117.91 3 0 17.81-999 ?-999 ?-999 ? O4 PO4 A 401 mLEU^A 124 50.60 89.74 117.01 51.27 89.05 116.75 49.25 88.40 118.42 49.95 87.40 118.32 49.21 89.44 117.30 48.54 88.84 116.06 3 0 19.77-999 ?-999 ?-999 ? O4 PO4 A 401 mALA^A 125 48.50 88.67 119.48 47.99 89.53 119.42 47.13 88.06 121.37 46.61 89.18 121.28 48.43 87.78 120.63 49.61 88.00 121.54 2 0 23.44-999 ?-999 ?-999 ? O4 PO4 A 401 mMETA 126 46.62 87.06 122.08 47.15 86.21 122.05 45.55 88.28 123.93 46.66 88.49 124.43 45.38 87.24 122.83 44.92 85.91 123.44 2 0 26.76-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO.A 127 44.45 88.95 124.31 43.61 88.69 123.83 45.13 89.52 126.66 44.49 88.82 127.45 44.50 89.99 125.35 43.04 90.41 125.49 3 0 28.82-999 ?-999 ?-999 ? O4 PO4 A 401 mARG.A 128 46.37 89.92 126.88 46.75 90.49 126.14 48.59 89.92 127.83 49.11 90.89 128.40 47.13 89.57 128.07 46.99 88.07 128.36 2 0 30.36-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR.A 129 49.25 89.14 126.97 48.70 88.40 126.59 50.78 90.46 125.58 51.36 90.18 124.51 50.65 89.36 126.63 51.31 88.07 126.08 2 0 28.03-999 ?-999 ?-999 ? O4 PO4 A 401 mPRO.B 7 15.53 118.80 75.34 14.67 119.12 75.75 17.76 117.66 75.74 17.62 116.48 76.03 16.80 118.34 74.75 17.45 119.55 74.08 3 0 25.19-999 ?-999 ?-999 ? O3 PO4 C 403 mVAL.B 8 18.73 118.41 76.25 18.72 119.37 75.95 19.11 117.27 78.47 18.15 117.82 79.03 19.71 117.86 77.18 20.77 118.91 77.55 3 0 22.85-999 ?-999 ?-999 ? O3 PO4 C 403 mLYS.B 9 19.68 116.15 78.91 20.42 115.82 78.33 20.36 115.61 81.16 21.54 115.77 80.81 19.25 115.47 80.14 19.00 113.98 79.88 2 0 19.10-999 ?-999 ?-999 ? O3 PO4 C 403 mPRO.B 10 20.01 115.55 82.45 19.03 115.40 82.59 21.92 114.49 83.64 23.12 114.65 83.86 20.97 115.67 83.55 20.07 115.77 84.77 3 0 16.44-999 ?-999 ?-999 ? O3 PO4 C 403 mTYR.B 11 21.37 113.30 83.45 20.38 113.31 83.27 21.96 111.19 82.32 20.94 110.51 82.19 22.17 112.09 83.52 21.86 111.35 84.82 3 0 15.20-999 ?-999 ?-999 ? O3 PO4 C 403 mASP.B 12 22.96 111.19 81.43 23.73 111.78 81.68 24.29 109.99 79.74 25.18 110.83 79.60 22.90 110.39 80.22 22.19 111.18 79.10 2 0 16.32-999 ?-999 ?-999 ? O4 PO4 B 402 mLEU^B 13 24.46 108.70 79.50 23.66 108.13 79.70 25.40 107.43 77.71 24.43 106.68 77.65 25.72 108.19 78.99 26.38 107.24 80.00 3 0 15.49-999 ?-999 ?-999 ? O4 PO4 B 402 mTHR^B 14 26.20 107.65 76.67 26.94 108.30 76.83 27.05 105.94 75.11 28.24 106.22 75.24 25.97 106.96 75.40 25.87 107.95 74.22 2 0 15.92-999 ?-999 ?-999 ? O3 PO4 B 402 mVAL^B 15 26.62 104.75 74.72 25.63 104.67 74.65 27.52 103.25 72.96 26.45 103.12 72.36 27.55 103.68 74.43 27.23 102.44 75.29 3 0 14.58-999 ?-999 ?-999 ? O3 PO4 B 402 mSER^B 16 28.70 103.03 72.40 29.49 103.21 72.98 29.77 101.42 71.03 30.85 101.50 71.61 28.80 102.58 71.02 29.29 103.70 70.09 2 0 16.74-999 ?-999 ?-999 ? O3 PO4 B 402 mVAL^B 17 29.39 100.33 70.38 28.48 100.38 69.96 30.45 98.70 68.90 29.49 98.53 68.15 30.25 99.16 70.33 29.67 97.99 71.14 3 0 16.58-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR^B 18 31.72 98.49 68.54 32.38 98.67 69.27 32.83 96.71 67.27 34.03 96.67 67.53 32.08 98.03 67.21 32.98 99.06 66.51 2 0 19.76-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO.B 19 32.12 95.60 67.02 31.16 95.76 66.83 33.54 94.03 65.77 33.37 94.72 64.78 32.74 94.28 67.04 31.55 93.35 67.14 3 0 19.86-999 ?-999 ?-999 ? O3 PO4 B 402 mARG.B 20 34.42 93.04 65.82 34.46 92.57 66.71 35.90 91.33 64.94 36.43 91.08 66.02 35.25 92.68 64.68 36.32 93.76 64.42 2 0 23.28-999 ?-999 ?-999 ? O3 PO4 B 402 mTYR.B 21 35.85 90.46 63.94 35.37 90.81 63.13 37.96 89.27 64.07 38.51 90.24 63.56 36.43 89.14 64.02 35.99 88.34 62.79 3 0 24.97-999 ?-999 ?-999 ? O3 PO4 B 402 mVAL~B 22 38.64 88.30 64.68 38.07 87.58 65.07 40.65 87.00 64.24 40.73 86.02 64.97 40.10 88.34 64.75 40.60 88.58 66.20 3 0 27.07-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO~B 23 41.04 86.95 62.96 40.93 87.82 62.47 42.92 85.36 62.94 43.23 84.19 63.16 41.57 85.73 62.35 41.68 86.10 60.87 3 0 30.33-999 ?-999 ?-999 ? O3 PO4 B 402 mGLU~B 24 43.71 86.39 63.19 43.30 87.28 62.97 45.13 85.34 64.96 46.21 84.86 65.31 45.05 86.25 63.74 45.58 87.64 64.06 2 0 31.83-999 ?-999 ?-999 ? O3 PO4 B 402 mGLN~B 25 44.00 85.11 65.62 43.19 85.56 65.24 42.71 83.42 66.88 42.24 83.08 67.97 43.98 84.25 66.80 44.14 85.09 68.08 2 0 29.81-999 ?-999 ?-999 ? O3 PO4 B 402 mSER~B 26 42.16 83.08 65.72 42.65 83.44 64.92 41.21 81.03 64.77 42.11 81.02 63.94 40.95 82.27 65.62 39.81 83.07 64.99 2 0 28.97-999 ?-999 ?-999 ? O3 PO4 B 402 mASP~B 27 40.42 79.98 64.99 39.74 80.11 65.71 39.20 78.14 63.99 38.77 77.26 64.74 40.56 78.75 64.22 41.44 77.74 64.95 2 0 31.13-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO~B 28 38.49 78.60 62.96 38.94 79.31 62.42 37.15 76.56 62.44 36.12 75.90 62.61 37.15 78.07 62.67 36.73 78.86 61.44 3 0 30.46-999 ?-999 ?-999 ? O3 PO4 B 402 mSER~B 29 38.31 76.01 62.08 39.06 76.67 62.00 38.10 73.75 63.04 37.67 72.61 62.91 38.46 74.58 61.82 39.89 74.26 61.40 2 0 33.61-999 ?-999 ?-999 ? O3 PO4 B 402 mGLN~B 30 38.29 74.32 64.22 38.66 75.25 64.19 36.93 74.37 66.23 36.80 74.22 67.44 37.98 73.60 65.44 39.26 73.41 66.27 2 0 31.82-999 ?-999 ?-999 ? O3 PO4 B 402 mGLN~B 31 36.17 75.19 65.51 36.39 75.21 64.53 35.62 77.01 67.12 35.00 77.22 68.17 35.11 76.00 66.10 34.08 75.09 66.77 2 0 28.42-999 ?-999 ?-999 ? O3 PO4 B 402 mGLN.B 32 36.74 77.64 66.80 37.13 77.37 65.92 37.22 80.05 67.08 38.08 80.48 66.31 37.35 78.65 67.67 38.83 78.34 67.89 2 0 27.17-999 ?-999 ?-999 ? O3 PO4 B 402 mTYR^B 33 36.16 80.76 67.45 35.55 80.29 68.09 36.20 83.19 68.00 35.56 83.21 69.05 35.94 82.11 66.94 34.52 82.25 66.39 3 0 24.96-999 ?-999 ?-999 ? O3 PO4 B 402 mVAL^B 34 37.13 84.08 67.68 37.54 83.94 66.78 37.18 86.55 68.03 37.74 86.99 67.03 37.52 85.17 68.58 39.04 85.16 68.84 3 0 23.67-999 ?-999 ?-999 ? O3 PO4 B 402 mPHE^B 35 36.27 87.24 68.70 35.87 86.77 69.48 36.49 89.59 69.27 36.85 89.23 70.39 35.92 88.59 68.27 34.41 88.77 68.20 3 0 21.69-999 ?-999 ?-999 ? O3 PO4 B 402 mALA^B 36 36.55 90.84 68.85 36.25 90.98 67.91 36.08 93.08 69.53 35.93 93.60 68.43 37.03 91.91 69.70 38.44 92.32 69.31 2 0 21.00-999 ?-999 ?-999 ? O3 PO4 B 402 mTYR^B 37 35.42 93.47 70.61 35.60 92.94 71.44 35.15 95.78 71.26 35.74 95.64 72.32 34.51 94.60 70.55 33.18 94.26 71.20 3 0 18.46-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR^B 38 35.05 96.96 70.65 34.58 96.94 69.77 34.44 98.98 71.71 33.54 99.26 70.93 35.62 98.15 71.25 36.45 98.94 70.24 2 0 19.30-999 ?-999 ?-999 ? O3 PO4 B 402 mVAL^B 39 34.46 99.35 72.98 35.27 99.05 73.49 33.75 101.60 73.70 34.90 101.94 73.97 33.38 100.13 73.57 32.99 99.58 74.98 3 0 16.83-999 ?-999 ?-999 ? O3 PO4 B 402 mARG^B 40 32.76 102.47 73.49 31.89 102.04 73.25 31.83 104.51 74.43 30.71 104.71 73.95 32.95 103.91 73.59 32.93 104.56 72.21 2 0 18.27-999 ?-999 ?-999 ? O3 PO4 B 402 mILE^B 41 32.14 104.79 75.69 33.08 104.57 75.95 31.35 106.88 76.53 32.48 107.38 76.63 31.17 105.38 76.60 31.40 104.89 78.06 3 0 16.68-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR^B 42 30.26 107.61 76.36 29.41 107.09 76.29 29.31 109.71 77.14 28.11 109.42 77.01 30.35 109.06 76.27 30.15 109.55 74.81 2 0 19.08-999 ?-999 ?-999 ? O3 PO4 B 402 mASN^B 43 29.76 110.61 78.01 30.75 110.74 78.01 28.18 112.40 78.07 28.81 113.38 77.65 28.86 111.33 78.89 29.60 111.98 80.07 2 0 19.45-999 ?-999 ?-999 ? O4 PO4 B 402 mTHR.B 44 26.89 112.20 77.85 26.53 111.37 78.28 25.07 113.89 77.86 24.22 114.57 77.29 26.09 113.10 77.04 25.36 112.30 75.94 2 0 20.60-999 ?-999 ?-999 ? O4 PO4 B 402 mGLY.B 45 25.15 113.78 79.18 25.88 113.18 79.51 24.85 115.80 80.53 26.02 116.07 80.26 24.23 114.51 80.04-999.99-999.99-999.99 1 0 19.75-999 ?-999 ?-999 ? O3 PO4 C 403 mSER.B 46 24.09 116.60 81.26 23.16 116.26 81.41 25.45 117.78 83.05 26.08 118.76 83.43 24.60 117.86 81.78 23.43 118.84 82.00 2 0 19.98-999 ?-999 ?-999 ? O3 PO4 C 403 mHIS.B 47 25.49 116.61 83.70 24.94 115.89 83.29 27.24 115.29 84.84 27.09 114.39 84.02 26.29 116.46 84.92 25.42 116.21 86.15 3 0 17.58-999 ?-999 ?-999 ? O3 PO4 C 403 mPRO.B 48 28.24 115.27 85.73 28.28 116.04 86.36 28.44 112.87 86.16 27.42 112.93 86.83 29.18 114.14 85.72 30.25 114.58 86.72 3 0 17.55-999 ?-999 ?-999 ? O3 PO4 C 403 mALA^B 49 28.94 111.71 85.75 29.75 111.79 85.17 29.41 109.41 86.11 30.43 109.56 85.41 28.32 110.46 86.12 27.21 110.08 85.16 2 0 15.56-999 ?-999 ?-999 ? O3 PO4 C 403 mGLN^B 50 29.21 108.35 86.88 28.34 108.33 87.37 29.70 105.95 86.60 28.54 105.60 86.86 30.23 107.32 86.98 30.78 107.33 88.40 2 0 15.83-999 ?-999 ?-999 ? O2 PO4 B 402 mVAL^B 51 30.55 105.17 85.94 31.45 105.58 85.77 30.56 102.92 86.68 31.71 102.95 87.14 30.16 103.83 85.53 30.88 103.41 84.20 3 0 12.80-999 ?-999 ?-999 ? O2 PO4 B 402 mILE^B 52 29.63 102.11 87.14 28.74 102.16 86.68 30.13 99.79 87.82 31.25 99.31 87.80 29.92 101.24 88.25 28.80 101.35 89.34 3 0 11.16-999 ?-999 ?-999 ? O2 PO4 B 402 mSER^B 53 29.05 99.10 87.46 28.20 99.61 87.49 28.71 97.41 85.64 28.12 98.26 84.97 29.16 97.70 87.07 28.33 96.84 88.02 2 0 8.18-999 ?-999 ?-999 ? O2 PO4 B 402 mARG^B 54 28.99 96.19 85.19 29.45 95.60 85.85 27.96 94.40 83.80 28.33 93.49 84.55 28.64 95.76 83.84 29.89 95.71 82.95 2 0 6.77-999 ?-999 ?-999 ? O2 PO4 B 402 mHIS^B 55 26.97 94.26 82.93 26.74 95.10 82.43 26.31 92.67 81.25 26.00 93.52 80.42 26.27 92.99 82.75 24.83 93.08 83.26 3 0 -4.67-999 ?-999 ?-999 ? O2 PO4 B 402s mTRP^B 56 26.69 91.44 80.93 26.90 90.87 81.72 26.05 89.68 79.25 26.02 88.76 80.06 26.81 90.97 79.54 28.28 90.74 79.19 3 0 7.46-999 ?-999 ?-999 ? O3 PO4 B 402 mILE^B 57 25.44 89.62 78.07 25.52 90.45 77.52 25.19 88.10 76.24 24.83 88.77 75.27 24.71 88.44 77.64 23.19 88.67 77.60 3 0 8.54-999 ?-999 ?-999 ? O3 PO4 B 402 mILE^B 58 26.01 87.07 76.13 26.27 86.61 76.98 25.77 85.41 74.39 25.81 84.39 75.09 26.49 86.69 74.81 28.03 86.49 74.78 3 0 12.25-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR^B 59 25.08 85.50 73.26 25.12 86.39 72.82 25.10 83.73 71.56 25.72 84.41 70.74 24.35 84.36 72.72 22.94 84.76 72.27 2 0 14.42-999 ?-999 ?-999 ? O3 PO4 B 402 mASP.B 60 25.04 82.41 71.50 24.47 82.01 72.22 24.99 81.54 69.14 23.82 81.93 69.01 25.72 81.61 70.49 25.88 80.20 71.05 2 0 18.17-999 ?-999 ?-999 ? O3 PO4 B 402 mGLY.B 61 25.69 81.05 68.13 26.64 80.80 68.34 24.03 79.79 66.94 23.21 79.60 66.04 25.08 80.89 66.83-999.99-999.99-999.99 1 0 21.14-999 ?-999 ?-999 ? O3 PO4 B 402 mGLU.B 62 24.07 79.07 68.06 24.79 79.33 68.70 22.21 78.26 69.48 21.65 77.33 70.07 23.13 77.98 68.30 23.89 76.68 68.54 2 0 21.76-999 ?-999 ?-999 ? O3 PO4 B 402 mGLU.B 63 22.05 79.54 69.83 22.57 80.17 69.26 21.71 79.55 72.31 20.93 79.35 73.24 21.18 79.96 70.93 19.77 79.41 70.75 2 0 18.41-999 ?-999 ?-999 ? O3 PO4 B 402 mARG.B 64 23.02 79.41 72.42 23.53 79.59 71.58 24.09 80.30 74.44 25.09 80.93 74.08 23.66 79.04 73.69 24.89 78.17 73.42 2 0 17.74-999 ?-999 ?-999 ? O3 PO4 B 402 mVAL^B 65 23.35 80.66 75.48 22.58 80.04 75.67 24.76 81.69 77.29 24.93 80.64 77.89 23.65 81.86 76.26 22.39 82.36 77.01 3 0 14.06-999 ?-999 ?-999 ? O3 PO4 B 402 mGLN^B 66 25.52 82.77 77.48 25.25 83.55 76.91 26.53 84.21 79.06 26.24 85.17 78.37 26.62 82.82 78.43 27.95 82.65 77.69 2 0 13.27-999 ?-999 ?-999 ? O1 PO4 B 402 mGLU^B 67 26.76 84.32 80.37 26.97 83.46 80.84 27.94 86.03 81.76 28.65 85.20 82.33 26.70 85.63 81.01 25.53 85.71 81.98 2 0 10.10-999 ?-999 ?-999 ? O2 PO4 B 402 mVAL^B 68 28.21 87.33 81.76 27.57 87.89 81.23 28.83 89.02 83.31 28.02 89.82 82.82 29.35 87.86 82.47 30.45 88.37 81.52 3 0 9.57-999 ?-999 ?-999 ? O2 PO4 B 402 mARG^B 69 29.25 89.07 84.57 29.85 88.31 84.81 30.14 90.50 86.31 30.94 89.62 86.66 28.89 90.15 85.51 27.77 89.71 86.45 2 0 -7.56-999 ?-999 ?-999 ? O2 PO4 B 402s mGLY^B 70 30.32 91.78 86.59 29.62 92.40 86.26 31.40 93.65 87.70 30.37 94.28 87.48 31.49 92.19 87.34-999.99-999.99-999.99 1 0 9.64-999 ?-999 ?-999 ? O2 PO4 B 402 mLEU^B 71 32.48 94.20 88.26 33.25 93.58 88.38 33.45 96.39 87.78 34.55 95.93 87.48 32.49 95.60 88.65 32.92 95.76 90.11 3 0 10.99-999 ?-999 ?-999 ? O2 PO4 B 402 mGLY.B 72 33.03 97.59 87.40 32.11 97.83 87.73 34.16 97.97 85.17 33.83 96.85 84.78 33.86 98.45 86.58-999.99-999.99-999.99 1 0 12.59-999 ?-999 ?-999 ? O2 PO4 B 402 mVAL.B 73 34.79 98.84 84.40 34.97 99.73 84.84 36.69 98.61 83.04 37.27 99.66 83.34 35.18 98.52 83.05 34.55 99.51 82.01 3 0 13.90-999 ?-999 ?-999 ? O2 PO4 B 402 mVAL.B 74 37.32 97.49 82.72 36.71 96.72 82.52 39.37 97.92 84.00 40.21 98.82 84.01 38.77 97.38 82.69 39.35 98.10 81.43 3 0 17.05-999 ?-999 ?-999 ? O2 PO4 B 402 mGLY.B 75 38.91 97.33 85.11 38.22 96.63 84.95 39.16 99.13 86.93 39.87 99.57 87.83 39.38 97.70 86.43-999.99-999.99-999.99 1 0 17.61-999 ?-999 ?-999 ? O2 PO4 B 402 mGLN.B 76 38.20 99.85 86.36 37.69 99.38 85.64 36.46 101.52 86.75 35.67 100.79 86.14 37.95 101.22 86.78 38.67 102.21 85.86 2 0 17.44-999 ?-999 ?-999 ? O2 PO4 B 402 mGLN.B 77 36.09 102.59 87.43 36.84 103.05 87.89 34.90 104.53 87.32 34.84 105.29 88.29 34.71 103.04 87.49 34.11 102.70 88.85 2 0 15.71-999 ?-999 ?-999 ? O2 PO4 B 402 mPRO.B 78 35.14 104.97 86.08 35.16 104.24 85.40 34.22 107.34 85.93 33.07 107.04 85.61 35.37 106.37 85.73 35.84 106.29 84.28 3 0 18.19-999 ?-999 ?-999 ? O2 PO4 B 402 mLEU^B 79 34.58 108.50 86.48 35.55 108.56 86.70 33.81 110.43 85.49 34.78 111.19 85.39 33.63 109.57 86.73 34.03 110.34 87.99 3 0 19.01-999 ?-999 ?-999 ? O3 PO4 C 403 mLEU^B 80 32.89 110.31 84.54 32.15 109.67 84.76 32.30 112.40 83.34 31.11 112.49 83.65 32.98 111.05 83.30 32.38 110.23 82.17 3 0 20.40-999 ?-999 ?-999 ? O2 PO4 B 402 mALA.B 81 33.06 113.45 83.03 34.01 113.23 82.82 31.61 114.91 81.79 31.77 114.16 80.81 32.50 114.80 83.01 33.61 115.83 82.93 2 0 21.74-999 ?-999 ?-999 ? O3 PO4 C 403 mPRO.B 82 30.64 115.83 81.82 30.55 116.39 82.64 30.69 116.15 79.39 31.52 117.06 79.39 29.81 115.90 80.62 28.85 117.06 80.93 3 0 22.23-999 ?-999 ?-999 ? O3 PO4 C 403 mGLY.B 83 30.54 115.30 78.38 29.87 114.57 78.51 32.56 114.57 77.01 33.04 114.39 75.89 31.33 115.45 77.17-999.99-999.99-999.99 1 0 24.55-999 ?-999 ?-999 ? O4 PO4 B 402 mGLU.B 84 33.10 114.01 78.09 32.67 114.22 78.96 33.91 111.71 77.57 32.75 111.29 77.71 34.27 113.16 77.90 35.21 113.22 79.11 2 0 23.89-999 ?-999 ?-999 ? O2 PO4 B 402 mTHR^B 85 34.90 110.96 77.11 35.79 111.42 77.06 35.67 108.63 77.34 36.76 109.00 77.76 34.67 109.59 76.72 34.75 109.41 75.19 2 0 21.75-999 ?-999 ?-999 ? O2 PO4 B 402 mPHE^B 86 35.27 107.37 77.37 34.37 107.21 76.97 35.91 105.16 76.97 34.78 104.74 76.72 36.10 106.32 77.92 35.58 105.96 79.32 3 0 19.98-999 ?-999 ?-999 ? O2 PO4 B 402 mGLU^B 87 37.01 104.65 76.41 37.87 105.08 76.66 37.97 102.49 75.63 39.16 102.79 75.75 36.88 103.54 75.49 36.79 104.02 74.03 2 0 20.00-999 ?-999 ?-999 ? O2 PO4 B 402 mTYR^B 88 37.52 101.25 75.61 36.53 101.18 75.50 37.87 99.03 74.79 36.78 99.16 74.23 38.38 100.10 75.75 38.30 99.57 77.19 3 0 19.64-999 ?-999 ?-999 ? O2 PO4 B 402 mTHR^B 89 38.65 97.98 74.61 39.52 98.00 75.11 38.56 95.59 74.48 39.66 95.42 75.03 38.24 96.89 73.75 38.99 96.93 72.37 2 0 19.81-999 ?-999 ?-999 ? O2 PO4 B 402 mSER^B 90 37.57 94.70 74.52 36.74 95.00 74.06 37.34 92.28 74.19 36.75 92.54 73.14 37.71 93.40 75.18 36.80 93.32 76.40 2 0 18.32-999 ?-999 ?-999 ? O2 PO4 B 402 mGLY^B 91 37.67 91.04 74.55 38.11 90.96 75.44 36.15 89.11 73.97 35.65 89.11 75.10 37.40 89.92 73.67-999.99-999.99-999.99 1 0 19.31-999 ?-999 ?-999 ? O2 PO4 B 402 mCYH^B 92 35.63 88.43 72.95 36.14 88.54 72.09 34.62 86.32 72.25 34.56 86.36 71.02 34.44 87.59 73.07 33.21 88.34 72.58 2 0 17.94-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO^B 93 34.83 85.18 72.93 34.86 85.28 73.92 33.69 83.22 71.93 32.73 83.30 72.71 35.01 83.91 72.22 35.89 83.12 73.19 3 0 20.38-999 ?-999 ?-999 ? O3 PO4 B 402 mLEU^B 94 33.63 82.54 70.79 34.47 82.57 70.25 32.78 80.57 69.59 33.77 80.53 68.86 32.43 81.81 70.39 31.51 82.71 69.58 3 0 20.93-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO.B 95 31.97 79.51 69.73 31.20 79.65 70.36 31.52 78.30 67.61 31.67 77.38 66.81 32.20 78.27 68.99 31.62 77.22 69.93 3 0 23.83-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR.B 96 30.78 79.38 67.36 30.74 80.04 68.10 30.56 80.84 65.46 31.00 81.75 66.15 30.08 79.54 66.10 28.55 79.65 66.29 2 0 23.99-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO.B 97 30.50 80.93 64.12 30.13 80.11 63.67 30.04 83.36 63.57 30.45 84.46 63.20 30.93 82.13 63.39 30.99 81.64 61.94 3 0 24.96-999 ?-999 ?-999 ? O3 PO4 B 402 mILE^B 98 28.84 83.20 64.10 28.58 82.26 64.31 27.34 84.31 65.72 27.14 83.24 66.29 27.98 84.36 64.34 26.83 84.52 63.33 3 0 22.09-999 ?-999 ?-999 ? O3 PO4 B 402 mGLY^B 99 27.00 85.49 66.23 27.21 86.28 65.66 26.04 87.01 67.91 26.45 87.95 67.22 26.36 85.57 67.53-999.99-999.99-999.99 1 0 18.37-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR^B 100 25.31 87.17 69.00 25.04 86.32 69.46 25.47 88.76 70.87 25.85 87.85 71.59 24.94 88.50 69.46 23.42 88.67 69.48 2 0 15.09-999 ?-999 ?-999 ? O3 PO4 B 402 mMETB 101 25.51 90.04 71.22 25.19 90.66 70.50 25.08 91.67 72.92 24.85 92.58 72.12 25.96 90.50 72.53 27.41 90.97 72.49 2 0 12.09-999 ?-999 ?-999 ? O3 PO4 B 402 mARG^B 102 24.58 91.63 74.15 24.83 90.82 74.67 24.02 92.77 76.15 24.38 91.76 76.76 23.75 92.71 74.67 22.28 92.42 74.41 2 0 8.85-999 ?-999 ?-999 ? O3 PO4 B 402 mGLY^B 103 23.86 93.95 76.75 23.56 94.70 76.16 23.68 95.35 78.82 22.92 96.13 78.25 24.11 94.06 78.16-999.99-999.99-999.99 1 0 5.79-999 ?-999 ?-999 ? O3 PO4 B 402 mTHR^B 104 24.18 95.55 80.04 24.80 94.83 80.35 25.04 97.26 81.63 25.85 96.49 82.15 23.86 96.74 80.82 22.72 96.44 81.83 2 0 -4.64-999 ?-999 ?-999 ? O3 PO4 B 402s mTYR^B 105 25.13 98.58 81.71 24.46 99.08 81.16 25.30 99.85 83.62 24.27 100.47 83.34 26.14 99.24 82.52 26.86 100.36 81.78 3 0 7.15-999 ?-999 ?-999 ? O2 PO4 B 402 mHIS^B 106 25.70 99.64 84.87 26.52 99.06 84.95 25.82 101.44 86.39 27.02 101.33 86.65 25.00 100.22 86.02 24.92 99.21 87.15 3 0 -7.07-999 ?-999 ?-999 ? O2 PO4 B 402s mCYH^B 107 25.19 102.61 86.38 24.21 102.56 86.19 25.30 104.66 87.76 24.26 104.29 88.31 25.92 103.84 86.65 25.99 104.69 85.37 2 0 10.68-999 ?-999 ?-999 ? O4 PO4 B 402 mVAL^B 108 25.94 105.79 88.07 26.77 105.95 87.54 25.80 108.12 88.81 26.93 108.43 88.43 25.44 106.68 89.10 26.03 106.34 90.48 3 0 11.05-999 ?-999 ?-999 ? O3 PO4 C 403 mGLY^B 109 24.81 109.00 88.99 23.95 108.60 89.29 25.83 110.99 89.91 26.01 110.32 90.93 25.02 110.42 88.77-999.99-999.99-999.99 1 0 11.51-999 ?-999 ?-999 ? O3 PO4 C 403 mGLU.B 110 26.30 112.22 89.77 26.07 112.68 88.91 26.23 113.09 92.04 26.74 113.27 93.16 27.11 112.82 90.83 27.80 114.11 90.35 2 0 12.54-999 ?-999 ?-999 ? O3 PO4 C 403 mASN.B 111 24.92 113.10 91.83 24.65 112.94 90.88 23.72 112.01 93.64 22.80 111.89 94.45 23.99 113.33 92.92 22.69 113.96 92.40 2 0 9.68-999 ?-999 ?-999 ? O3 PO4 C 403 mGLY.B 112 24.51 111.00 93.31 25.20 111.22 92.61 23.28 108.76 93.48 23.40 107.56 93.67 24.38 109.70 93.93-999.99-999.99-999.99 1 0 7.66-999 ?-999 ?-999 ? O3 PO4 C 403 mILE.B 113 22.20 109.28 92.90 22.21 110.28 92.79 21.55 107.52 91.29 21.98 108.01 90.25 21.12 108.40 92.47 19.84 109.20 92.10 3 0 5.86-999 ?-999 ?-999 ? O3 PO4 C 403 mPRO^B 114 21.45 106.20 91.46 21.11 105.90 92.34 20.86 105.28 89.20 19.71 105.66 89.33 21.84 105.30 90.37 21.94 103.94 91.07 3 0 8.09-999 ?-999 ?-999 ? O3 PO4 C 403 mPHE^B 115 21.36 104.82 88.06 22.33 104.58 88.10 21.23 103.69 85.93 22.43 103.43 86.06 20.56 104.71 86.85 20.39 106.08 86.18 3 0 9.90-999 ?-999 ?-999 ? O4 PO4 B 402 mGLU^B 116 20.45 103.12 85.03 19.50 103.42 85.04 21.06 102.64 82.67 20.16 103.33 82.18 20.97 102.12 84.09 20.09 100.87 84.11 2 0 -7.21-999 ?-999 ?-999 ? O4 PO4 B 402s mVAL^B 117 22.17 102.33 82.02 22.83 101.81 82.57 22.54 101.39 79.86 23.58 100.72 79.90 22.41 102.71 80.63 23.69 103.59 80.49 3 0 9.10-999 ?-999 ?-999 ? O4 PO4 B 402 mPRO^B 118 21.46 100.99 79.17 20.69 101.63 79.24 22.31 99.74 77.18 22.54 100.77 76.55 21.39 99.75 78.39 19.93 99.68 77.98 3 0 7.43-999 ?-999 ?-999 ? O3 PO4 B 402 mILE^B 119 22.84 98.57 76.88 22.57 97.82 77.49 22.99 97.58 74.70 22.81 96.38 74.86 23.73 98.40 75.75 25.01 97.68 76.17 3 0 8.96-999 ?-999 ?-999 ? O3 PO4 B 402 mALA^B 120 22.56 98.26 73.64 22.79 99.23 73.67 22.45 96.37 71.97 23.66 96.34 71.71 21.81 97.64 72.54 21.60 98.66 71.43 2 0 11.09-999 ?-999 ?-999 ? O3 PO4 B 402 mGLU^B 121 21.63 95.34 71.79 20.68 95.51 72.05 22.66 94.26 69.83 21.96 94.77 68.96 22.11 94.07 71.25 20.99 93.04 71.23 2 0 11.77-999 ?-999 ?-999 ? O3 PO4 B 402 mPHE^B 122 23.90 93.85 69.62 24.37 93.48 70.42 24.95 92.60 67.77 25.02 91.62 68.51 24.51 93.97 68.31 25.70 94.92 68.35 3 0 15.09-999 ?-999 ?-999 ? O3 PO4 B 402 mLEU^B 123 25.24 92.55 66.47 25.17 93.43 65.99 27.14 91.10 65.77 27.92 92.05 65.72 25.63 91.31 65.83 25.06 91.26 64.40 3 0 17.96-999 ?-999 ?-999 ? O3 PO4 B 402 mLEU^B 124 27.56 89.84 65.79 26.82 89.17 65.88 29.08 88.38 64.66 28.45 87.33 64.80 28.97 89.49 65.69 29.52 88.97 67.02 3 0 19.57-999 ?-999 ?-999 ? O3 PO4 B 402 mALA^B 125 29.88 88.61 63.63 30.32 89.51 63.64 31.34 87.94 61.79 31.84 89.06 61.84 30.09 87.61 62.58 28.88 87.56 61.66 2 0 23.23-999 ?-999 ?-999 ? O3 PO4 B 402 mMETB 126 31.85 86.95 61.06 31.37 86.08 61.12 32.72 88.21 59.18 31.57 88.30 58.72 33.05 87.16 60.25 33.51 85.85 59.61 2 0 26.63-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO.B 127 33.71 89.01 58.77 34.59 88.83 59.21 32.69 89.65 56.53 32.67 88.45 56.19 33.50 90.06 57.76 34.92 90.50 57.42 3 0 28.44-999 ?-999 ?-999 ? O3 PO4 B 402 mPRO.C 7 19.90 81.81 106.88 18.91 81.89 106.80 22.09 83.03 106.80 21.52 84.09 107.06 21.38 81.68 107.00 21.82 80.65 105.96 3 0 24.65-999 ?-999 ?-999 ? O1 PO4 B 402 mVAL.C 8 23.34 82.97 106.33 23.68 82.05 106.17 23.80 84.75 104.71 23.68 84.00 103.74 24.12 84.18 106.09 25.63 83.90 106.17 3 0 23.11-999 ?-999 ?-999 ? O1 PO4 B 402 mLYS.C 9 23.68 86.07 104.63 23.81 86.56 105.50 24.61 86.90 102.51 25.73 87.01 103.01 23.37 86.74 103.38 22.72 88.11 103.65 2 0 19.62-999 ?-999 ?-999 ? O1 PO4 B 402 mPRO.C 10 24.44 86.91 101.19 23.49 86.80 100.88 26.05 88.51 100.22 27.24 88.78 100.16 25.57 87.06 100.28 25.01 86.58 98.95 3 0 16.98-999 ?-999 ?-999 ? O2 PO4 B 402 mTYR.C 11 25.10 89.44 100.24 24.16 89.10 100.29 24.79 91.62 101.34 23.61 91.98 101.28 25.43 90.86 100.19 25.03 91.45 98.84 3 0 15.76-999 ?-999 ?-999 ? O2 PO4 B 402 mASP.C 12 25.58 91.87 102.37 26.51 91.53 102.26 26.24 93.41 104.19 27.35 92.91 104.44 25.12 92.58 103.57 24.58 91.57 104.60 2 0 16.22-999 ?-999 ?-999 ? O2 PO4 C 403 mLEU^C 13 25.94 94.69 104.43 25.02 94.95 104.15 26.24 96.23 106.26 25.10 96.69 106.19 26.90 95.61 105.03 27.28 96.72 104.05 3 0 15.12-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 14 26.96 96.23 107.38 27.86 95.81 107.30 27.05 98.17 108.89 28.26 98.35 108.78 26.43 96.80 108.62 26.71 95.86 109.83 2 0 15.75-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL^C 15 26.22 99.13 109.26 25.26 98.84 109.34 26.46 100.95 110.98 25.34 100.87 111.50 26.68 100.48 109.53 25.95 101.48 108.60 3 0 14.38-999 ?-999 ?-999 ? O4 PO4 C 403 mSER^C 16 27.52 101.44 111.62 28.36 101.43 111.08 28.02 103.35 113.04 29.06 103.60 112.43 27.42 101.94 112.99 28.18 101.03 113.95 2 0 16.83-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL^C 17 27.37 104.25 113.75 26.54 103.92 114.21 28.01 106.08 115.29 27.16 105.79 116.14 27.86 105.62 113.85 26.92 106.62 113.15 3 0 17.04-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 18 29.08 106.81 115.56 29.69 106.96 114.78 29.44 108.85 116.85 30.49 109.39 116.49 29.33 107.32 116.89 30.64 106.75 117.47 2 0 20.34-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO^C 19 28.36 109.55 117.21 27.57 108.98 117.46 29.29 111.53 118.29 29.83 110.77 119.10 28.33 111.01 117.22 26.88 111.33 117.56 3 0 20.51-999 ?-999 ?-999 ? O4 PO4 C 403 mARG^C 20 29.47 112.84 118.33 28.94 113.35 117.65 30.29 114.97 119.08 30.66 115.49 118.02 30.37 113.46 119.28 31.79 112.95 119.03 2 0 23.79-999 ?-999 ?-999 ? O4 PO4 C 403 mTYR^C 21 29.79 115.68 120.09 29.50 115.15 120.88 31.10 117.71 120.00 32.01 117.16 120.62 29.69 117.13 120.00 28.91 117.68 121.18 3 0 25.28-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL.C 22 31.27 118.82 119.29 30.45 119.16 118.84 32.42 120.91 119.63 32.17 121.79 118.80 32.57 119.46 119.20 33.11 119.43 117.76 3 0 27.02-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO~C 23 32.56 121.18 120.93 32.75 120.39 121.50 33.44 123.53 120.87 33.07 124.63 120.48 32.42 122.54 121.45 32.60 122.35 122.95 3 0 30.09-999 ?-999 ?-999 ? O4 PO4 C 403 mGLU~C 24 34.70 123.12 120.81 34.85 122.19 121.14 35.62 124.32 118.82 36.53 124.89 118.22 35.76 123.99 120.30 37.13 123.36 120.55 2 0 31.70-999 ?-999 ?-999 ? O4 PO4 C 403 mGLN~C 25 34.48 123.98 118.24 33.81 123.55 118.85 32.80 124.62 116.59 32.27 124.46 115.50 34.25 124.22 116.82 34.60 122.95 116.05 2 0 28.83-999 ?-999 ?-999 ? O4 PO4 C 403 mSER~C 26 32.17 125.15 117.64 32.74 125.23 118.46 30.44 126.65 118.61 31.17 126.83 119.60 30.78 125.59 117.57 29.85 124.38 117.73 2 0 28.48-999 ?-999 ?-999 ? O4 PO4 C 403 mASP.C 27 29.33 127.36 118.40 28.85 127.12 117.56 27.41 128.27 119.58 26.59 128.68 118.75 28.90 128.39 119.32 29.21 129.78 118.77 2 0 30.78-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO.C 28 27.03 127.70 120.73 27.79 127.41 121.31 24.90 128.86 121.05 23.76 128.95 120.58 25.63 127.53 121.09 25.70 126.96 122.50 3 0 30.49-999 ?-999 ?-999 ? O4 PO4 C 403 mSER.C 29 25.57 129.90 121.53 26.49 129.66 121.86 24.41 131.63 120.24 23.26 132.05 120.17 25.02 131.24 121.57 26.12 132.23 121.94 2 0 33.29-999 ?-999 ?-999 ? O4 PO4 C 403 mGLN.C 30 25.20 131.47 119.18 26.11 131.11 119.38 23.94 130.67 117.25 23.54 130.71 116.08 24.74 131.82 117.84 25.94 132.16 116.96 2 0 31.32-999 ?-999 ?-999 ? O1 PO4 C 403 mGLN.C 31 23.72 129.64 118.05 24.12 129.74 118.97 23.68 127.67 116.54 23.05 127.05 115.68 22.96 128.47 117.63 21.57 128.90 117.15 2 0 28.28-999 ?-999 ?-999 ? O1 PO4 C 403 mGLN.C 32 25.01 127.70 116.61 25.37 128.25 117.36 26.44 125.77 116.35 27.50 125.86 116.98 25.85 126.98 115.65 26.97 127.89 115.15 2 0 26.56-999 ?-999 ?-999 ? O4 PO4 C 403 mTYR^C 33 25.76 124.64 116.24 24.92 124.72 115.70 26.91 122.50 115.85 26.36 122.20 114.78 26.20 123.39 116.86 25.00 122.66 117.45 3 0 24.93-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL^C 34 28.13 122.09 116.18 28.44 122.41 117.07 29.20 119.86 115.88 29.81 119.73 116.94 28.92 121.24 115.30 30.26 121.92 114.94 3 0 23.48-999 ?-999 ?-999 ? O4 PO4 C 403 mPHE^C 35 28.77 118.83 115.17 28.30 119.08 114.32 29.87 116.68 114.67 29.72 116.74 113.46 28.98 117.47 115.61 27.65 116.72 115.71 3 0 21.69-999 ?-999 ?-999 ? O4 PO4 C 403 mALA^C 36 30.81 115.94 115.25 30.85 116.02 116.24 31.04 113.72 114.56 30.27 113.46 115.49 31.68 115.10 114.45 33.08 115.07 115.04 2 0 21.29-999 ?-999 ?-999 ? O4 PO4 C 403 mTYR^C 37 31.33 112.84 113.61 31.94 113.17 112.89 31.60 110.54 112.85 32.03 110.85 111.74 30.77 111.50 113.66 29.32 111.49 113.18 3 0 19.05-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 38 31.85 109.38 113.44 31.46 109.28 114.36 31.70 107.24 112.33 30.68 106.96 112.96 32.63 108.34 112.80 33.66 107.75 113.75 2 0 19.22-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL^C 39 32.05 106.62 111.22 32.91 106.94 110.81 32.02 104.29 110.52 33.19 104.31 110.15 31.23 105.57 110.66 30.69 105.96 109.26 3 0 16.78-999 ?-999 ?-999 ? O4 PO4 C 403 mARG^C 40 31.39 103.18 110.85 30.46 103.30 111.21 31.16 101.04 109.78 30.04 100.66 110.14 32.04 101.90 110.68 32.30 101.23 112.04 2 0 18.10-999 ?-999 ?-999 ? O4 PO4 C 403 mILE^C 41 31.65 100.79 108.57 32.54 101.20 108.37 31.63 98.63 107.59 32.83 98.58 107.28 30.90 99.96 107.63 30.83 100.62 106.23 3 0 16.23-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 42 30.92 97.57 107.93 29.97 97.76 108.15 30.80 95.23 107.09 29.57 95.17 107.09 31.53 96.23 107.97 31.56 95.67 109.43 2 0 18.76-999 ?-999 ?-999 ? O4 PO4 C 403 mASN^C 43 31.56 94.44 106.34 32.55 94.58 106.43 30.49 92.25 106.28 31.29 91.40 106.67 30.94 93.46 105.48 31.90 93.02 104.37 2 0 19.22-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR.C 44 29.18 92.18 106.53 28.65 92.95 106.16 28.04 90.02 106.33 27.45 89.03 106.75 28.60 91.08 107.28 27.49 91.58 108.24 2 0 20.34-999 ?-999 ?-999 ? O4 PO4 C 403 mGLY.C 45 28.21 90.24 105.03 28.69 91.09 104.79 28.80 88.24 103.74 29.91 88.30 104.29 27.74 89.28 104.05-999.99-999.99-999.99 1 0 20.29-999 ?-999 ?-999 ? O2 PO4 B 402 mSER.C 46 28.48 87.29 102.86 27.56 87.37 102.49 30.25 86.54 101.23 31.21 85.82 100.92 29.42 86.22 102.48 28.66 84.90 102.27 2 0 20.31-999 ?-999 ?-999 ? O2 PO4 B 402 mHIS.C 47 29.89 87.61 100.53 29.10 88.10 100.89 31.07 89.47 99.40 30.52 90.26 100.16 30.62 88.01 99.32 29.75 87.81 98.08 3 0 17.52-999 ?-999 ?-999 ? O2 PO4 B 402 mPRO.C 48 32.10 89.84 98.61 32.48 89.11 98.05 31.48 92.18 98.20 30.60 91.83 97.40 32.58 91.21 98.62 33.73 91.17 97.63 3 0 17.24-999 ?-999 ?-999 ? O2 PO4 B 402 mALA^C 49 31.51 93.39 98.75 32.26 93.53 99.39 31.22 95.75 98.44 32.28 95.89 99.06 30.52 94.41 98.43 29.39 94.39 99.43 2 0 15.74-999 ?-999 ?-999 ? O2 PO4 B 402 mGLN^C 50 30.62 96.73 97.76 29.75 96.47 97.35 30.23 99.19 97.88 29.07 99.14 97.47 31.21 98.06 97.65 31.87 98.19 96.28 2 0 15.45-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL^C 51 30.72 100.23 98.56 31.67 100.13 98.83 30.12 102.39 97.72 31.26 102.77 97.42 29.91 101.39 98.86 30.34 102.02 100.21 3 0 12.49-999 ?-999 ?-999 ? O4 PO4 C 403 mILE^C 52 29.03 102.80 97.09 28.17 102.44 97.44 28.75 105.16 96.33 29.57 106.08 96.20 29.14 103.73 95.98 28.28 103.25 94.78 3 0 11.41-999 ?-999 ?-999 ? O4 PO4 C 403 mSER^C 53 27.52 105.36 96.77 26.95 104.54 96.86 26.24 106.79 98.37 25.70 105.79 98.85 27.08 106.70 97.09 26.30 107.28 95.91 2 0 8.60-999 ?-999 ?-999 ? O4 PO4 C 403 mARG^C 54 26.10 108.00 98.87 26.55 108.72 98.34 24.23 109.26 99.99 24.21 110.11 99.11 25.38 108.26 100.10 26.36 108.79 101.14 2 0 6.68-999 ?-999 ?-999 ? O4 PO4 C 403 mHIS^C 55 23.30 109.13 100.93 23.46 108.36 101.55 21.92 110.23 102.56 21.75 109.27 103.31 22.15 110.02 101.05 20.89 109.42 100.44 3 0 -4.69-999 ?-999 ?-999 ? O4 PO4 C 403s mTRP^C 56 21.91 111.48 103.00 22.06 112.18 102.31 20.50 112.70 104.62 20.29 113.64 103.86 21.68 111.77 104.41 22.91 112.42 105.04 3 0 7.36-999 ?-999 ?-999 ? O4 PO4 C 403 mILE^C 57 19.74 112.45 105.68 20.01 111.63 106.19 18.85 113.70 107.48 18.60 112.92 108.39 18.60 113.29 106.04 17.28 112.52 106.02 3 0 8.94-999 ?-999 ?-999 ? O1 PO4 C 403 mILE^C 58 19.36 114.91 107.70 19.57 115.46 106.89 18.42 116.19 109.50 18.05 117.14 108.80 19.59 115.32 109.07 20.93 116.08 109.26 3 0 12.64-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 59 17.82 115.85 110.63 18.23 115.05 111.09 17.04 117.50 112.32 17.84 117.15 113.20 16.68 116.58 111.15 15.54 115.62 111.56 2 0 14.79-999 ?-999 ?-999 ? O1 PO4 C 403 mASP.C 60 16.42 118.67 112.32 15.79 118.79 111.56 15.82 119.44 114.61 14.82 118.72 114.59 16.64 119.69 113.34 16.26 121.06 112.78 2 0 18.40-999 ?-999 ?-999 ? O1 PO4 C 403 mGLY.C 61 16.25 120.07 115.70 17.09 120.61 115.59 14.13 120.49 116.69 13.17 120.13 117.38 15.52 119.95 116.94-999.99-999.99-999.99 1 0 21.50-999 ?-999 ?-999 ? O1 PO4 C 403 mGLU.C 62 14.01 121.36 115.70 14.87 121.59 115.23 12.13 121.23 114.13 11.31 121.81 113.40 12.72 121.93 115.35 12.85 123.44 115.10 2 0 21.73-999 ?-999 ?-999 ? O1 PO4 C 403 mGLU.C 63 12.56 119.99 113.90 13.25 119.67 114.55 12.37 119.80 111.43 11.65 119.57 110.46 12.05 119.18 112.80 10.54 118.99 112.96 2 0 18.23-999 ?-999 ?-999 ? O1 PO4 C 403 mARG.C 64 13.43 120.60 111.38 13.90 120.72 112.25 14.79 120.25 109.45 15.83 119.89 110.01 13.84 121.22 110.13 14.57 122.53 110.40 2 0 17.38-999 ?-999 ?-999 ? O1 PO4 C 403 mVAL^C 65 14.43 119.82 108.25 13.57 120.20 107.90 16.30 119.54 106.63 16.16 120.69 106.24 15.25 118.87 107.51 14.36 117.97 106.63 3 0 13.74-999 ?-999 ?-999 ? O1 PO4 C 403 mGLN^C 66 17.37 118.80 106.35 17.34 117.89 106.77 18.99 117.96 104.87 19.26 117.00 105.58 18.47 119.26 105.51 19.56 119.90 106.37 2 0 12.99-999 ?-999 ?-999 ? O1 PO4 C 403 mGLU^C 67 19.11 117.93 103.55 18.88 118.77 103.07 20.91 116.79 102.20 21.34 117.86 101.78 19.58 116.70 102.91 18.53 116.20 101.92 2 0 9.84-999 ?-999 ?-999 ? O1 PO4 C 403 mVAL^C 68 21.56 115.64 102.07 21.09 114.86 102.47 22.91 114.32 100.53 22.49 113.24 100.94 22.85 115.57 101.41 24.00 115.55 102.44 3 0 9.55-999 ?-999 ?-999 ? O4 PO4 C 403 mARG^C 69 23.43 114.50 99.32 23.71 115.44 99.14 24.89 113.57 97.58 25.21 114.64 97.07 23.57 113.42 98.34 22.39 113.45 97.36 2 0 -7.96-999 ?-999 ?-999 ? O4 PO4 C 403s mGLY^C 70 25.66 112.49 97.51 25.29 111.67 97.96 27.47 111.14 96.55 26.89 110.15 96.99 26.93 112.53 96.82-999.99-999.99-999.99 1 0 10.10-999 ?-999 ?-999 ? O4 PO4 C 403 mLEU^C 71 28.58 111.07 95.82 28.94 111.96 95.53 30.32 109.51 96.47 31.08 110.41 96.82 29.19 109.79 95.50 29.75 109.80 94.07 3 0 11.42-999 ?-999 ?-999 ? O4 PO4 C 403 mGLY.C 72 30.41 108.26 96.91 29.72 107.63 96.54 31.28 108.34 99.28 30.34 109.08 99.60 31.45 107.85 97.85-999.99-999.99-999.99 1 0 12.75-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL.C 73 32.17 107.90 100.16 32.84 107.26 99.78 33.53 108.96 101.79 34.57 108.28 101.75 32.17 108.33 101.55 31.91 107.14 102.55 3 0 13.55-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL.C 74 33.53 110.28 102.00 32.62 110.69 101.99 35.75 110.70 101.07 36.94 110.47 101.29 34.75 111.03 102.21 35.36 110.73 103.63 3 0 16.63-999 ?-999 ?-999 ? O4 PO4 C 403 mGLY.C 75 35.22 110.67 99.85 34.24 110.84 99.81 36.51 108.99 98.39 37.42 108.79 97.60 36.03 110.41 98.66-999.99-999.99-999.99 1 0 17.53-999 ?-999 ?-999 ? O4 PO4 C 403 mGLN.C 76 35.88 108.01 99.03 35.14 108.30 99.63 35.03 105.78 98.58 33.94 106.11 99.04 36.27 106.62 98.83 36.99 106.11 100.08 2 0 17.46-999 ?-999 ?-999 ? O4 PO4 C 403 mGLN.C 77 35.20 104.70 97.83 36.13 104.57 97.50 34.65 102.42 97.81 34.84 101.64 96.89 34.09 103.79 97.55 33.65 103.90 96.09 2 0 15.74-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO.C 78 34.92 102.11 99.08 34.70 102.84 99.72 34.74 99.59 99.02 33.51 99.57 98.95 35.47 100.82 99.50 35.47 100.94 101.03 3 0 17.80-999 ?-999 ?-999 ? O4 PO4 C 403 mLEU^C 79 35.53 98.59 98.66 36.50 98.81 98.73 35.52 96.41 99.36 36.69 96.00 99.41 35.03 97.29 98.22 35.70 96.86 96.91 3 0 18.68-999 ?-999 ?-999 ? O2 PO4 B 402 mLEU^C 80 34.62 96.15 100.30 33.71 96.54 100.10 34.78 93.88 101.33 33.69 93.36 101.03 34.91 95.38 101.49 33.99 95.85 102.63 3 0 20.01-999 ?-999 ?-999 ? O4 PO4 C 403 mALA.C 81 35.88 93.18 101.52 36.70 93.72 101.71 35.03 91.30 102.67 34.92 92.04 103.66 35.86 91.73 101.46 37.28 91.18 101.58 2 0 21.10-999 ?-999 ?-999 ? O2 PO4 A 401 mPRO.C 82 34.41 90.12 102.61 34.51 89.57 101.79 34.49 89.82 105.07 35.62 89.32 105.09 33.63 89.77 103.80 33.11 88.36 103.48 3 0 22.30-999 ?-999 ?-999 ? O2 PO4 B 402 mGLY.C 83 33.96 90.47 106.10 33.05 90.86 105.93 35.47 91.88 107.48 35.88 92.28 108.58 34.67 90.60 107.36-999.99-999.99-999.99 1 0 23.97-999 ?-999 ?-999 ? O4 PO4 A 401 mGLU.C 84 35.70 92.54 106.35 35.32 92.12 105.53 35.55 94.96 106.67 34.32 94.90 106.50 36.45 93.78 106.36 37.15 93.98 105.02 2 0 21.74-999 ?-999 ?-999 ? O4 PO4 A 401 mTHR^C 85 36.16 96.04 107.15 37.15 95.96 107.24 36.16 98.51 107.12 37.40 98.56 107.17 35.41 97.24 107.49 35.04 97.25 109.03 2 0 20.90-999 ?-999 ?-999 ? O4 PO4 C 403 mPHE^C 86 35.41 99.54 106.73 34.43 99.35 106.70 35.44 101.90 107.29 34.23 101.96 107.48 36.01 100.82 106.38 35.70 101.18 104.92 3 0 19.56-999 ?-999 ?-999 ? O4 PO4 C 403 mGLU^C 87 36.29 102.76 107.86 37.25 102.61 107.64 36.24 105.23 108.43 37.39 105.46 108.04 35.77 103.82 108.74 36.06 103.51 110.22 2 0 19.59-999 ?-999 ?-999 ? O4 PO4 C 403 mTYR^C 88 35.33 106.19 108.59 34.44 105.86 108.91 34.94 108.50 109.33 34.06 108.08 110.08 35.63 107.58 108.33 35.19 107.96 106.90 3 0 19.00-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 89 35.34 109.76 109.32 36.05 109.97 108.64 34.42 112.02 109.44 35.23 112.53 108.67 34.77 110.75 110.21 35.77 111.10 111.35 2 0 19.56-999 ?-999 ?-999 ? O4 PO4 C 403 mSER^C 90 33.19 112.51 109.64 32.64 111.96 110.26 32.06 114.62 110.05 32.00 114.25 111.21 32.71 113.73 108.99 31.68 113.40 107.92 2 0 18.08-999 ?-999 ?-999 ? O4 PO4 C 403 mGLY^C 91 31.57 115.78 109.63 31.68 115.96 108.65 29.47 116.93 110.17 29.05 116.60 109.06 30.92 116.69 110.54-999.99-999.99-999.99 1 0 18.98-999 ?-999 ?-999 ? O4 PO4 C 403 mCYH^C 92 28.71 117.49 111.10 29.18 117.70 111.96 26.86 119.03 111.61 26.80 119.06 112.84 27.29 117.77 110.87 26.44 116.58 111.32 2 0 17.74-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO^C 93 26.55 120.10 110.87 26.64 119.97 109.88 24.67 121.31 111.96 23.84 120.63 111.36 26.12 121.36 111.48 26.33 122.37 110.36 3 0 20.01-999 ?-999 ?-999 ? O4 PO4 C 403 mLEU^C 94 24.37 122.03 113.04 25.13 122.54 113.43 22.59 123.34 114.28 23.34 123.92 115.06 23.02 122.04 113.59 22.84 120.90 114.58 3 0 20.96-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO.C 95 21.36 123.79 114.00 20.87 123.21 113.35 20.38 124.76 116.02 20.31 125.68 116.84 20.77 125.01 114.56 19.53 125.24 113.70 3 0 23.31-999 ?-999 ?-999 ? O1 PO4 C 403 mTHR.C 96 20.09 123.49 116.32 20.19 122.86 115.55 20.76 122.16 118.24 21.58 121.61 117.51 19.68 123.06 117.65 18.36 122.25 117.59 2 0 24.07-999 ?-999 ?-999 ? O1 PO4 C 403 mPRO.C 97 20.78 122.01 119.57 20.09 122.52 120.08 21.49 119.65 120.09 22.23 118.82 120.62 21.80 121.15 120.18 21.89 121.67 121.61 3 0 25.18-999 ?-999 ?-999 ? O4 PO4 C 403 mILE^C 98 20.38 119.31 119.44 19.85 120.09 119.10 19.26 117.72 117.93 18.50 118.58 117.49 19.99 117.91 119.25 19.06 117.37 120.36 3 0 22.56-999 ?-999 ?-999 ? O4 PO4 C 403 mGLY^C 99 19.50 116.57 117.32 20.13 115.96 117.80 19.24 114.83 115.64 20.06 114.17 116.27 18.88 116.24 116.04-999.99-999.99-999.99 1 0 18.91-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 100 18.62 114.35 114.58 17.98 114.98 114.14 19.40 112.95 112.69 19.07 113.80 111.86 18.88 113.00 114.12 17.61 112.14 114.21 2 0 15.78-999 ?-999 ?-999 ? O4 PO4 C 403 mMETC 101 20.23 111.95 112.42 20.44 111.37 113.20 20.37 110.36 110.66 20.58 109.40 111.40 20.77 111.75 111.09 22.29 111.83 111.10 2 0 12.66-999 ?-999 ?-999 ? O4 PO4 C 403 mARG^C 102 19.79 110.24 109.48 19.62 111.10 108.99 19.67 108.94 107.49 19.54 109.98 106.84 19.42 108.93 108.98 17.96 108.60 109.29 2 0 9.69-999 ?-999 ?-999 ? O4 PO4 C 403 mGLY^C 103 20.05 107.80 106.93 20.14 107.01 107.54 20.37 106.44 104.83 19.84 105.43 105.31 20.31 107.79 105.51-999.99-999.99-999.99 1 0 6.25-999 ?-999 ?-999 ? O4 PO4 C 403 mTHR^C 104 21.02 106.45 103.68 21.40 107.34 103.42 22.49 105.29 102.14 23.01 106.35 101.82 21.17 105.25 102.87 20.08 105.17 101.79 2 0 -4.53-999 ?-999 ?-999 ? O4 PO4 C 403s mTYR^C 105 23.03 104.11 101.89 22.54 103.33 102.28 23.84 103.14 99.95 23.17 102.11 100.13 24.25 103.99 101.13 25.34 103.24 101.88 3 0 6.48-999 ?-999 ?-999 ? O4 PO4 C 403 mHIS^C 106 24.20 103.56 98.75 24.70 104.42 98.73 25.10 101.92 97.32 26.21 102.44 97.18 23.87 102.77 97.56 23.55 103.70 96.39 3 0 -6.93-999 ?-999 ?-999 ? O4 PO4 C 403s mCYH^C 107 24.91 100.61 97.30 23.96 100.33 97.42 25.83 98.68 95.99 24.75 98.58 95.39 26.02 99.68 97.13 26.24 98.92 98.45 2 0 10.61-999 ?-999 ?-999 ? O4 PO4 C 403 mVAL^C 108 26.88 97.93 95.69 27.69 98.12 96.25 27.62 95.70 95.11 28.68 95.83 95.71 26.85 96.92 94.64 27.53 97.39 93.33 3 0 11.10-999 ?-999 ?-999 ? O2 PO4 B 402 mGLY^C 109 27.08 94.53 94.82 26.20 94.55 94.34 28.89 93.09 94.20 28.92 93.73 93.15 27.77 93.31 95.20-999.99-999.99-999.99 1 0 11.57-999 ?-999 ?-999 ? O2 PO4 B 402 mGLU.C 110 29.80 92.18 94.51 29.68 91.72 95.39 30.30 91.50 92.24 30.92 91.67 91.20 30.89 91.92 93.59 31.82 90.82 94.13 2 0 12.28-999 ?-999 ?-999 ? O2 PO4 B 402 mASN.C 111 29.08 90.96 92.28 28.68 90.89 93.19 27.83 91.69 90.27 27.14 91.51 89.27 28.41 90.51 91.05 27.30 89.52 91.39 2 0 9.20-999 ?-999 ?-999 ? O2 PO4 B 402 mGLY.C 112 28.09 92.90 90.76 28.63 92.92 91.60 26.19 94.52 90.35 25.84 95.66 90.06 27.62 94.09 90.08-999.99-999.99-999.99 1 0 7.36-999 ?-999 ?-999 ? O2 PO4 B 402 mILE.C 113 25.35 93.64 90.88 25.73 92.73 91.07 23.93 95.03 92.33 24.51 94.79 93.39 23.97 94.04 91.15 23.06 92.83 91.46 3 0 6.36-999 ?-999 ?-999 ? O2 PO4 B 402 mPRO^C 114 23.27 96.18 92.14 22.85 96.30 91.24 22.13 96.85 94.27 21.08 96.31 93.96 23.20 97.15 93.22 22.92 98.46 92.48 3 0 8.91-999 ?-999 ?-999 ? O2 PO4 B 402 mPHE^C 115 22.42 97.20 95.51 23.32 97.62 95.63 21.63 98.14 97.58 22.60 98.88 97.54 21.48 96.99 96.59 21.75 95.64 97.26 3 0 10.26-999 ?-999 ?-999 ? O2 PO4 C 403 mGLU^C 116 20.66 98.30 98.47 19.91 97.63 98.42 20.89 98.96 100.85 20.28 97.99 101.29 20.73 99.39 99.41 19.49 100.26 99.28 2 0 -7.49-999 ?-999 ?-999 ? O2 PO4 C 403s mVAL^C 117 21.74 99.68 101.56 22.20 100.41 101.05 21.56 100.70 103.70 22.20 101.74 103.58 21.96 99.42 102.97 23.44 99.06 103.26 3 0 9.03-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO^C 118 20.46 100.64 104.45 19.99 99.76 104.47 20.81 102.13 106.43 21.43 101.25 107.03 20.03 101.84 105.16 18.56 101.56 105.44 3 0 7.85-999 ?-999 ?-999 ? O4 PO4 C 403 mILE^C 119 20.80 103.39 106.82 20.28 104.01 106.23 20.36 104.22 108.97 19.69 105.23 108.75 21.48 103.82 108.02 22.39 105.01 107.71 3 0 9.54-999 ?-999 ?-999 ? O4 PO4 C 403 mALA^C 120 20.14 103.42 110.00 20.75 102.63 110.05 19.23 105.06 111.64 20.35 105.49 111.95 19.08 103.69 110.97 19.02 102.58 112.02 2 0 12.00-999 ?-999 ?-999 ? O4 PO4 C 403 mGLU^C 121 18.10 105.73 111.85 17.28 105.26 111.55 18.74 107.03 113.85 18.30 106.31 114.74 18.09 107.06 112.47 16.65 107.58 112.57 2 0 13.02-999 ?-999 ?-999 ? O4 PO4 C 403 mPHE^C 122 19.80 107.80 114.02 20.09 108.29 113.20 20.47 109.36 115.67 20.20 110.21 114.82 20.47 107.89 115.30 21.90 107.36 115.20 3 0 15.93-999 ?-999 ?-999 ? O4 PO4 C 403 mLEU^C 123 20.77 109.70 116.92 21.01 108.95 117.53 22.07 111.75 117.65 23.06 111.07 117.95 20.74 111.11 117.30 19.78 111.32 118.46 3 0 18.36-999 ?-999 ?-999 ? O4 PO4 C 403 mLEU^C 124 22.07 113.07 117.61 21.19 113.45 117.33 22.75 114.76 119.12 21.63 115.28 119.12 23.21 113.90 117.94 23.56 114.82 116.77 3 0 20.16-999 ?-999 ?-999 ? O4 PO4 C 403 mALA^C 125 23.60 114.91 120.13 24.48 114.44 120.02 24.44 116.09 122.11 25.39 115.31 122.22 23.23 115.71 121.29 22.24 114.94 122.14 2 0 23.85-999 ?-999 ?-999 ? O4 PO4 C 403 mMETC 126 24.41 117.30 122.67 23.58 117.83 122.47 25.67 116.83 124.66 24.69 116.32 125.20 25.50 117.78 123.49 25.21 119.18 124.01 2 0 27.11-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO.C 127 26.92 116.59 125.08 27.65 117.06 124.58 26.55 116.20 127.51 26.09 115.41 128.35 27.15 115.68 126.21 28.67 115.57 126.26 3 0 29.27-999 ?-999 ?-999 ? O4 PO4 C 403 mARG.C 128 26.54 117.52 127.67 26.92 118.03 126.89 24.55 117.82 129.14 24.26 117.25 130.22 26.01 118.15 128.88 26.18 119.68 128.79 2 0 32.21-999 ?-999 ?-999 ? O4 PO4 C 403 mPRO.D 7 58.70 81.75 75.86 59.69 81.83 75.83 56.51 82.98 76.07 57.03 84.03 75.68 57.22 81.63 75.90 56.88 80.68 77.04 3 0 24.68-999 ?-999 ?-999 ? O2 PO4 A 401 mVAL.D 8 55.31 82.94 76.66 55.01 82.02 76.91 54.90 84.73 78.26 55.12 83.98 79.21 54.52 84.15 76.89 53.00 83.83 76.88 3 0 22.72-999 ?-999 ?-999 ? O2 PO4 A 401 mLYS.D 9 54.98 86.05 78.34 54.79 86.54 77.48 54.10 86.85 80.49 52.97 86.93 80.01 55.33 86.72 79.59 55.91 88.11 79.32 2 0 19.19-999 ?-999 ?-999 ? O2 PO4 A 401 mPRO.D 10 54.31 86.85 81.81 55.27 86.77 82.09 52.68 88.41 82.77 51.48 88.65 82.86 53.18 86.97 82.72 53.76 86.50 84.04 3 0 16.50-999 ?-999 ?-999 ? O2 PO4 A 401 mTYR.D 11 53.62 89.35 82.71 54.55 89.00 82.64 53.91 91.52 81.61 55.11 91.80 81.61 53.28 90.76 82.75 53.70 91.36 84.09 3 0 15.31-999 ?-999 ?-999 ? O2 PO4 A 401 mASP.D 12 53.08 91.85 80.62 52.14 91.55 80.76 52.42 93.38 78.79 51.28 92.92 78.63 53.54 92.57 79.44 54.13 91.59 78.42 2 0 16.02-999 ?-999 ?-999 ? O1 PO4 D 404 mLEU^D 13 52.76 94.61 78.41 53.71 94.85 78.61 52.55 96.14 76.58 53.67 96.61 76.73 51.82 95.50 77.76 51.35 96.60 78.73 3 0 15.42-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 14 51.92 96.12 75.41 51.03 95.66 75.42 51.77 98.02 73.96 50.54 98.07 74.06 52.53 96.72 74.23 52.48 95.76 73.00 2 0 15.71-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL^D 15 52.51 99.07 73.65 53.49 98.88 73.60 52.15 100.91 71.99 53.29 100.95 71.51 51.92 100.38 73.40 52.51 101.41 74.38 3 0 14.49-999 ?-999 ?-999 ? O2 PO4 D 404 mSER^D 16 51.07 101.34 71.33 50.22 101.24 71.84 50.55 103.28 69.94 49.50 103.52 70.54 51.17 101.89 69.99 50.48 100.98 68.97 2 0 16.78-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL^D 17 51.20 104.19 69.22 52.03 103.86 68.78 50.58 106.04 67.66 51.45 105.78 66.82 50.71 105.56 69.11 51.63 106.55 69.85 3 0 17.02-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 18 49.49 106.74 67.39 48.86 106.85 68.16 49.14 108.80 66.19 48.12 109.33 66.64 49.25 107.29 66.07 47.94 106.76 65.46 2 0 20.28-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO^D 19 50.19 109.51 65.80 50.99 109.01 65.46 49.37 111.49 64.67 48.98 110.71 63.79 50.08 110.96 65.91 51.53 111.41 66.00 3 0 20.33-999 ?-999 ?-999 ? O2 PO4 D 404 mARG^D 20 49.19 112.80 64.61 49.53 113.29 65.42 48.42 114.94 63.76 47.71 115.36 64.68 48.56 113.45 63.49 47.18 112.84 63.19 2 0 23.70-999 ?-999 ?-999 ? O2 PO4 D 404 mTYR^D 21 49.14 115.73 62.97 49.69 115.24 62.29 47.71 117.71 63.03 46.86 117.14 62.33 49.14 117.18 63.08 49.95 117.79 61.94 3 0 25.01-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL.D 22 47.45 118.78 63.77 48.24 119.14 64.27 46.19 120.83 63.41 46.38 121.72 64.24 46.12 119.37 63.83 45.55 119.28 65.25 3 0 26.93-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO~D 23 46.03 121.11 62.11 45.88 120.30 61.54 45.10 123.42 62.26 45.46 124.52 62.67 46.08 122.47 61.58 45.75 122.28 60.10 3 0 30.04-999 ?-999 ?-999 ? O2 PO4 D 404 mGLU~D 24 43.85 122.97 62.39 43.72 122.04 62.04 43.10 124.41 64.33 42.38 125.32 64.75 42.78 123.76 62.99 41.51 122.92 63.14 2 0 31.53-999 ?-999 ?-999 ? O2 PO4 D 404 mGLN~D 25 44.15 123.96 65.00 44.66 123.22 64.58 45.97 124.77 66.50 46.49 124.59 67.60 44.48 124.57 66.29 43.89 123.73 67.43 2 0 29.05-999 ?-999 ?-999 ? O2 PO4 D 404 mSER~D 26 46.66 125.15 65.43 46.11 125.25 64.60 48.47 126.54 64.54 47.96 126.63 63.43 48.10 125.39 65.48 48.87 124.12 65.12 2 0 28.21-999 ?-999 ?-999 ? O2 PO4 D 404 mASP~D 27 49.36 127.41 65.01 49.68 127.20 65.94 51.29 128.43 63.90 52.15 128.92 64.64 49.81 128.55 64.22 49.55 129.86 64.98 2 0 30.44-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO~D 28 51.61 127.79 62.78 50.84 127.43 62.25 53.67 128.98 62.15 54.89 129.10 62.10 53.02 127.63 62.40 52.94 126.76 61.14 3 0 29.98-999 ?-999 ?-999 ? O2 PO4 D 404 mSER~D 29 52.84 130.00 62.01 51.87 129.76 62.08 54.12 131.80 62.98 54.99 132.66 62.88 53.33 131.35 61.77 52.15 132.28 61.53 2 0 32.97-999 ?-999 ?-999 ? O2 PO4 D 404 mGLN~D 30 53.80 131.21 64.13 53.07 130.54 64.06 55.03 130.32 66.08 55.10 130.27 67.30 54.48 131.55 65.37 53.53 132.31 66.31 2 0 30.71-999 ?-999 ?-999 ? O2 PO4 D 404 mGLN~D 31 55.41 129.32 65.29 55.28 129.52 64.31 55.10 127.31 66.78 55.60 126.54 67.60 55.97 128.07 65.79 57.34 128.30 66.44 2 0 27.45-999 ?-999 ?-999 ? O2 PO4 D 404 mGLN.D 32 53.79 127.52 66.70 53.51 128.17 66.00 52.25 125.63 66.89 51.18 125.73 66.29 52.88 126.83 67.60 51.80 127.79 68.10 2 0 26.15-999 ?-999 ?-999 ? O2 PO4 D 404 mTYR^D 33 52.94 124.50 66.96 53.80 124.57 67.48 51.72 122.39 67.32 52.18 122.16 68.44 52.48 123.27 66.33 53.67 122.51 65.75 3 0 24.54-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL^D 34 50.56 121.91 66.89 50.32 122.17 65.96 49.43 119.72 67.16 48.71 119.59 66.18 49.74 121.08 67.75 48.40 121.78 68.06 3 0 23.33-999 ?-999 ?-999 ? O2 PO4 D 404 mPHE^D 35 49.98 118.69 67.78 50.56 118.93 68.56 48.78 116.60 68.24 48.76 116.82 69.45 49.75 117.33 67.33 51.05 116.54 67.28 3 0 21.57-999 ?-999 ?-999 ? O2 PO4 D 404 mALA^D 36 47.98 115.73 67.65 48.08 115.67 66.66 47.57 113.51 68.33 48.03 113.09 67.27 47.04 114.93 68.42 45.65 115.01 67.81 2 0 21.36-999 ?-999 ?-999 ? O2 PO4 D 404 mTYR^D 37 47.54 112.77 69.44 47.18 113.22 70.25 47.10 110.46 70.14 46.51 110.82 71.16 48.02 111.40 69.41 49.44 111.30 69.97 3 0 18.96-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 38 46.98 109.26 69.60 47.50 109.12 68.76 47.02 107.10 70.62 47.97 106.73 69.93 46.14 108.24 70.20 45.10 107.75 69.22 2 0 19.31-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL^D 39 46.72 106.53 71.79 45.91 106.92 72.24 46.70 104.18 72.46 45.53 104.23 72.81 47.52 105.45 72.32 48.07 105.81 73.73 3 0 16.93-999 ?-999 ?-999 ? O2 PO4 D 404 mARG^D 40 47.31 103.05 72.15 48.25 103.14 71.81 47.50 100.92 73.21 48.59 100.48 72.83 46.62 101.79 72.32 46.35 101.10 70.98 2 0 18.33-999 ?-999 ?-999 ? O2 PO4 D 404 mILE^D 41 47.03 100.72 74.43 46.16 101.17 74.62 46.96 98.60 75.42 45.76 98.57 75.70 47.74 99.91 75.40 47.74 100.60 76.79 3 0 16.56-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 42 47.65 97.53 75.05 48.61 97.70 74.84 47.76 95.22 75.87 49.00 95.22 75.91 47.02 96.21 74.99 47.00 95.68 73.52 2 0 19.13-999 ?-999 ?-999 ? O2 PO4 D 404 mASN^D 43 47.02 94.38 76.57 46.03 94.47 76.45 48.13 92.19 76.68 47.34 91.29 76.38 47.67 93.42 77.44 46.73 93.02 78.58 2 0 19.62-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR.D 44 49.42 92.15 76.38 49.95 92.95 76.68 50.33 89.83 76.60 50.16 88.67 76.22 49.99 91.02 75.66 51.25 91.45 74.84 2 0 20.50-999 ?-999 ?-999 ? O1 PO4 D 404 mGLY.D 45 50.76 90.12 77.83 50.86 91.10 78.03 49.89 88.17 79.17 48.74 88.43 78.80 51.07 89.06 78.77-999.99-999.99-999.99 1 0 19.97-999 ?-999 ?-999 ? O2 PO4 A 401 mSER.D 46 50.18 87.12 79.94 51.15 87.04 80.19 48.45 86.51 81.69 47.56 85.78 82.13 49.15 86.17 80.38 49.75 84.76 80.49 2 0 20.02-999 ?-999 ?-999 ? O2 PO4 A 401 mHIS.D 47 48.85 87.61 82.33 49.59 88.11 81.88 47.70 89.45 83.54 48.19 90.27 82.76 48.22 88.01 83.58 49.21 87.86 84.75 3 0 17.09-999 ?-999 ?-999 ? O2 PO4 A 401 mPRO.D 48 46.68 89.76 84.36 46.34 89.01 84.93 47.19 92.11 84.85 48.03 91.79 85.70 46.13 91.11 84.38 44.97 90.98 85.36 3 0 16.85-999 ?-999 ?-999 ? O2 PO4 A 401 mALA^D 49 47.17 93.30 84.27 46.45 93.42 83.58 47.42 95.66 84.56 46.37 95.76 83.93 48.14 94.33 84.61 49.30 94.30 83.65 2 0 15.32-999 ?-999 ?-999 ? O2 PO4 A 401 mGLN^D 50 47.97 96.66 85.23 48.83 96.43 85.68 48.32 99.12 85.07 49.49 99.04 85.45 47.35 97.98 85.28 46.64 98.13 86.63 2 0 15.81-999 ?-999 ?-999 ? O2 PO4 A 401 mVAL^D 51 47.83 100.18 84.44 46.86 100.11 84.19 48.46 102.37 85.28 47.34 102.80 85.58 48.65 101.34 84.17 48.30 101.94 82.78 3 0 12.91-999 ?-999 ?-999 ? O3 PO4 D 404 mILE^D 52 49.56 102.77 85.91 50.41 102.36 85.57 49.90 105.16 86.66 49.10 106.09 86.80 49.49 103.72 87.00 50.34 103.22 88.20 3 0 11.29-999 ?-999 ?-999 ? O3 PO4 D 404 mSER^D 53 51.13 105.35 86.20 51.67 104.51 86.10 52.46 106.74 84.62 53.01 105.73 84.17 51.60 106.68 85.89 52.41 107.22 87.06 2 0 8.41-999 ?-999 ?-999 ? O3 PO4 D 404 mARG^D 54 52.60 107.94 84.09 52.15 108.67 84.60 54.46 109.19 82.98 54.43 110.07 83.84 53.34 108.17 82.86 52.38 108.67 81.79 2 0 6.98-999 ?-999 ?-999 ? O3 PO4 D 404 mHIS^D 55 55.41 109.06 82.06 55.28 108.28 81.45 56.80 110.20 80.45 57.10 109.27 79.71 56.55 109.96 81.95 57.80 109.36 82.58 3 0 -5.19-999 ?-999 ?-999 ? O2 PO4 D 404s mTRP^D 56 56.67 111.44 79.99 56.40 112.11 80.68 58.09 112.66 78.39 58.26 113.63 79.12 56.90 111.74 78.58 55.68 112.40 77.96 3 0 7.38-999 ?-999 ?-999 ? O2 PO4 D 404 mILE^D 57 58.92 112.36 77.40 58.69 111.51 76.91 59.84 113.60 75.62 60.21 112.88 74.72 60.07 113.19 77.07 61.39 112.39 77.11 3 0 8.42-999 ?-999 ?-999 ? O2 PO4 D 404 mILE^D 58 59.20 114.74 75.39 58.90 115.26 76.19 60.15 116.00 73.53 60.47 117.02 74.14 58.99 115.13 74.00 57.63 115.87 73.78 3 0 12.06-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 59 60.78 115.57 72.45 60.41 114.73 72.06 61.56 117.16 70.71 60.89 116.75 69.76 61.92 116.29 71.90 63.04 115.32 71.50 2 0 14.32-999 ?-999 ?-999 ? O2 PO4 D 404 mASP.D 60 62.06 118.38 70.79 62.61 118.51 71.62 62.69 119.28 68.54 63.73 118.62 68.53 61.87 119.45 69.82 62.24 120.75 70.52 2 0 17.97-999 ?-999 ?-999 ? O2 PO4 D 404 mGLY.D 61 62.22 119.89 67.46 61.36 120.38 67.58 64.35 120.34 66.38 65.25 120.01 65.61 62.94 119.82 66.20-999.99-999.99-999.99 1 0 21.04-999 ?-999 ?-999 ? O2 PO4 D 404 mGLU.D 62 64.55 121.18 67.39 63.74 121.38 67.94 66.51 121.05 68.88 67.36 121.65 69.55 65.87 121.73 67.67 65.78 123.23 67.91 2 0 21.68-999 ?-999 ?-999 ? O2 PO4 D 404 mGLU.D 63 66.10 119.82 69.15 65.40 119.48 68.53 66.31 119.64 71.64 66.95 119.32 72.64 66.65 119.04 70.27 68.17 118.91 70.12 2 0 18.31-999 ?-999 ?-999 ? O2 PO4 D 404 mARG.D 64 65.31 120.51 71.67 64.89 120.72 70.79 63.97 120.07 73.59 63.21 119.39 72.90 64.88 121.10 72.94 64.11 122.40 72.70 2 0 17.65-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL^D 65 64.05 119.94 74.90 64.69 120.56 75.36 62.22 119.54 76.56 62.40 120.63 77.10 63.24 118.95 75.59 64.13 117.97 76.37 3 0 14.14-999 ?-999 ?-999 ? O2 PO4 D 404 mGLN^D 66 61.13 118.80 76.75 61.12 117.96 76.19 59.61 117.85 78.27 59.38 116.87 77.55 60.06 119.16 77.66 58.89 119.81 76.92 2 0 13.18-999 ?-999 ?-999 ? O2 PO4 D 404 mGLU^D 67 59.50 117.81 79.58 59.71 118.66 80.06 57.72 116.68 80.87 57.27 117.76 81.26 59.10 116.57 80.24 60.14 116.20 81.29 2 0 10.01-999 ?-999 ?-999 ? O2 PO4 D 404 mVAL^D 68 57.03 115.54 80.95 57.50 114.75 80.55 55.70 114.30 82.51 56.17 113.20 82.18 55.72 115.49 81.56 54.60 115.35 80.50 3 0 9.64-999 ?-999 ?-999 ? O3 PO4 D 404 mARG^D 69 55.17 114.52 83.71 54.84 115.46 83.84 53.79 113.65 85.52 53.54 114.71 86.12 55.09 113.49 84.74 56.29 113.62 85.69 2 0 -7.64-999 ?-999 ?-999 ? O3 PO4 D 404s mGLY^D 70 52.96 112.61 85.51 53.29 111.82 84.99 51.13 111.26 86.43 51.69 110.28 85.95 51.69 112.65 86.21-999.99-999.99-999.99 1 0 9.73-999 ?-999 ?-999 ? O3 PO4 D 404 mLEU^D 71 50.01 111.18 87.16 49.67 112.06 87.48 48.28 109.55 86.44 47.48 110.40 86.06 49.38 109.89 87.44 48.79 109.89 88.86 3 0 11.05-999 ?-999 ?-999 ? O3 PO4 D 404 mGLY.D 72 48.25 108.28 86.04 48.96 107.70 86.44 47.32 108.36 83.66 48.16 109.21 83.34 47.25 107.81 85.09-999.99-999.99-999.99 1 0 12.68-999 ?-999 ?-999 ? O3 PO4 D 404 mVAL.D 73 46.45 107.84 82.80 45.87 107.13 83.19 44.98 108.89 81.19 43.95 108.20 81.27 46.37 108.29 81.41 46.67 107.13 80.39 3 0 14.06-999 ?-999 ?-999 ? O3 PO4 D 404 mVAL.D 74 44.96 110.20 80.95 45.86 110.63 80.92 42.77 110.59 81.92 41.58 110.31 81.72 43.72 110.93 80.75 43.08 110.60 79.34 3 0 17.11-999 ?-999 ?-999 ? O3 PO4 D 404 mGLY.D 75 43.33 110.61 83.13 44.31 110.83 83.12 42.10 108.93 84.61 41.15 108.71 85.37 42.59 110.35 84.36-999.99-999.99-999.99 1 0 17.57-999 ?-999 ?-999 ? O3 PO4 D 404 mGLN.D 76 42.76 107.96 83.99 43.53 108.26 83.43 43.58 105.73 84.41 44.68 106.06 83.97 42.36 106.57 84.14 41.69 106.11 82.85 2 0 17.61-999 ?-999 ?-999 ? O3 PO4 D 404 mGLN.D 77 43.39 104.65 85.16 42.45 104.54 85.49 43.90 102.36 85.21 43.65 101.59 86.14 44.47 103.73 85.47 44.90 103.87 86.93 2 0 15.92-999 ?-999 ?-999 ? O3 PO4 D 404 mPRO.D 78 43.67 102.03 83.93 43.93 102.74 83.28 43.83 99.51 83.99 45.06 99.44 83.95 43.10 100.75 83.53 43.06 100.85 82.01 3 0 18.22-999 ?-999 ?-999 ? O3 PO4 D 404 mLEU^D 79 43.05 98.53 84.44 42.08 98.78 84.45 43.09 96.36 83.70 41.96 95.87 83.68 43.55 97.23 84.87 42.86 96.80 86.18 3 0 18.38-999 ?-999 ?-999 ? O2 PO4 A 401 mLEU^D 80 43.98 96.20 82.72 44.85 96.66 82.89 43.88 93.93 81.66 44.98 93.45 81.94 43.71 95.43 81.50 44.63 95.91 80.36 3 0 20.50-999 ?-999 ?-999 ? O2 PO4 A 401 mALA.D 81 42.80 93.19 81.47 41.97 93.70 81.27 43.70 91.27 80.35 43.85 91.99 79.35 42.87 91.74 81.55 41.48 91.15 81.49 2 0 20.99-999 ?-999 ?-999 ? O2 PO4 B 402 mPRO.D 82 44.26 90.06 80.42 44.12 89.52 81.25 44.14 89.66 78.00 43.04 89.08 78.00 45.03 89.64 79.24 45.53 88.25 79.62 3 0 21.87-999 ?-999 ?-999 ? O2 PO4 A 401 mGLY.D 83 44.60 90.36 76.97 45.49 90.79 77.11 43.12 91.78 75.61 42.87 92.26 74.50 43.84 90.46 75.74-999.99-999.99-999.99 1 0 23.72-999 ?-999 ?-999 ? O2 PO4 B 402 mGLU.D 84 42.78 92.39 76.74 43.05 91.91 77.58 43.03 94.81 76.38 44.26 94.70 76.53 42.09 93.66 76.71 41.38 93.91 78.04 2 0 21.49-999 ?-999 ?-999 ? O2 PO4 B 402 mTHR^D 85 42.45 95.91 75.91 41.45 95.86 75.83 42.45 98.36 75.85 41.22 98.40 75.76 43.22 97.08 75.54 43.63 97.03 74.01 2 0 21.41-999 ?-999 ?-999 ? O2 PO4 D 404 mPHE^D 86 43.18 99.39 76.25 44.16 99.20 76.31 43.21 101.76 75.69 44.42 101.80 75.51 42.59 100.69 76.58 42.84 101.03 78.07 3 0 20.21-999 ?-999 ?-999 ? O2 PO4 D 404 mGLU^D 87 42.38 102.63 75.12 41.41 102.50 75.33 42.44 105.08 74.57 41.30 105.30 74.99 42.92 103.67 74.26 42.65 103.36 72.78 2 0 20.04-999 ?-999 ?-999 ? O2 PO4 D 404 mTYR^D 88 43.33 106.04 74.36 44.21 105.73 74.02 43.69 108.37 73.60 44.68 108.01 72.96 43.01 107.43 74.61 43.41 107.81 76.04 3 0 19.53-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 89 43.14 109.57 73.46 42.32 109.72 74.02 44.08 111.80 73.38 43.31 112.26 74.21 43.70 110.56 72.56 42.68 110.96 71.47 2 0 20.18-999 ?-999 ?-999 ? O2 PO4 D 404 mSER^D 90 45.28 112.31 73.14 45.80 111.83 72.43 46.56 114.38 72.88 46.88 113.96 71.77 45.78 113.48 73.85 46.69 113.02 74.99 2 0 18.58-999 ?-999 ?-999 ? O2 PO4 D 404 mGLY^D 91 46.88 115.61 73.29 46.57 115.83 74.22 49.05 116.75 72.84 49.46 116.39 73.94 47.61 116.51 72.43-999.99-999.99-999.99 1 0 19.22-999 ?-999 ?-999 ? O2 PO4 D 404 mCYH^D 92 49.83 117.35 71.94 49.36 117.56 71.08 51.69 118.90 71.43 51.65 118.93 70.20 51.23 117.65 72.19 52.13 116.49 71.79 2 0 17.75-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO^D 93 52.12 119.94 72.15 52.11 119.80 73.14 54.04 121.10 71.09 54.84 120.43 71.74 52.57 121.17 71.49 52.31 122.22 72.55 3 0 19.85-999 ?-999 ?-999 ? O2 PO4 D 404 mLEU^D 94 54.40 121.80 70.02 53.64 122.30 69.58 56.13 123.14 68.86 55.32 123.72 68.14 55.78 121.82 69.53 56.01 120.68 68.53 3 0 20.46-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO.D 95 57.35 123.63 69.10 57.92 123.09 69.71 58.37 124.65 67.10 58.79 125.59 66.41 57.76 124.90 68.49 58.78 125.43 69.49 3 0 23.06-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR.D 96 58.41 123.39 66.70 58.04 122.74 67.37 57.94 122.05 64.76 57.17 121.40 65.45 58.95 122.98 65.41 60.27 122.19 65.56 2 0 23.64-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO.D 97 57.92 121.98 63.42 58.59 122.56 62.96 57.22 119.60 62.88 56.36 118.78 62.53 56.96 121.11 62.73 57.01 121.61 61.29 3 0 24.77-999 ?-999 ?-999 ? O2 PO4 D 404 mILE^D 98 58.38 119.22 63.39 59.00 119.98 63.61 59.36 117.60 64.96 60.15 118.43 65.43 58.69 117.82 63.61 59.60 117.23 62.49 3 0 22.08-999 ?-999 ?-999 ? O2 PO4 D 404 mGLY^D 99 59.03 116.48 65.60 58.37 115.90 65.11 59.28 114.71 67.28 58.45 114.07 66.64 59.60 116.14 66.89-999.99-999.99-999.99 1 0 18.34-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 100 59.93 114.21 68.33 60.57 114.85 68.76 59.28 112.74 70.23 59.86 113.39 71.10 59.70 112.85 68.77 60.96 111.99 68.59 2 0 15.19-999 ?-999 ?-999 ? O2 PO4 D 404 mMETD 101 58.27 111.92 70.49 57.89 111.48 69.67 58.22 110.30 72.29 58.13 109.34 71.52 57.79 111.69 71.84 56.26 111.75 71.90 2 0 12.24-999 ?-999 ?-999 ? O2 PO4 D 404 mARG^D 102 58.71 110.18 73.51 58.78 111.04 74.02 58.90 108.91 75.54 59.08 109.94 76.19 59.10 108.89 74.04 60.56 108.57 73.71 2 0 9.07-999 ?-999 ?-999 ? O2 PO4 D 404 mGLY^D 103 58.51 107.78 76.11 58.38 107.00 75.50 58.09 106.39 78.17 58.30 105.35 77.54 58.29 107.75 77.54-999.99-999.99-999.99 1 0 5.82-999 ?-999 ?-999 ? O2 PO4 D 404 mTHR^D 104 57.68 106.42 79.43 57.55 107.33 79.81 56.12 105.23 80.91 55.61 106.30 81.24 57.46 105.19 80.18 58.54 105.00 81.26 2 0 -4.57-999 ?-999 ?-999 ? O2 PO4 D 404s mTYR^D 105 55.57 104.05 81.13 56.07 103.28 80.74 54.74 103.08 83.08 55.40 102.05 82.92 54.34 103.91 81.89 53.27 103.13 81.13 3 0 7.19-999 ?-999 ?-999 ? O2 PO4 D 404 mHIS^D 106 54.39 103.51 84.29 53.90 104.39 84.31 53.50 101.86 85.70 52.40 102.38 85.89 54.73 102.72 85.47 55.05 103.63 86.66 3 0 -7.12-999 ?-999 ?-999 ? O3 PO4 D 404s mCYH^D 107 53.68 100.55 85.64 54.63 100.27 85.47 52.73 98.65 86.96 53.79 98.59 87.60 52.57 99.63 85.79 52.38 98.85 84.49 2 0 10.64-999 ?-999 ?-999 ? O1 PO4 D 404 mVAL^D 108 51.67 97.91 87.24 50.88 98.10 86.66 50.79 95.74 87.86 49.70 95.94 87.31 51.66 96.90 88.29 51.08 97.44 89.61 3 0 10.84-999 ?-999 ?-999 ? O2 PO4 A 401 mGLY^D 109 51.27 94.53 88.11 52.17 94.51 88.56 49.49 93.05 88.80 49.46 93.68 89.86 50.53 93.34 87.75-999.99-999.99-999.99 1 0 11.38-999 ?-999 ?-999 ? O2 PO4 A 401 mGLU.D 110 48.61 92.09 88.52 48.71 91.65 87.63 48.27 91.35 90.81 47.66 91.43 91.88 47.60 91.75 89.49 46.70 90.62 88.97 2 0 12.07-999 ?-999 ?-999 ? O2 PO4 A 401 mASN.D 111 49.53 90.93 90.74 49.92 90.92 89.82 50.76 91.73 92.73 51.49 91.59 93.72 50.26 90.51 91.94 51.43 89.60 91.57 2 0 8.88-999 ?-999 ?-999 ? O2 PO4 A 401 mGLY.D 112 50.38 92.92 92.28 49.82 92.90 91.45 52.19 94.58 92.73 52.56 95.68 93.12 50.77 94.13 92.96-999.99-999.99-999.99 1 0 7.27-999 ?-999 ?-999 ? O2 PO4 A 401 mILE.D 113 53.00 93.75 92.10 52.61 92.87 91.81 54.51 95.14 90.70 53.97 94.95 89.62 54.38 94.15 91.86 55.28 92.94 91.60 3 0 5.98-999 ?-999 ?-999 ? O2 PO4 A 401 mPRO^D 114 55.24 96.24 90.93 55.64 96.32 91.85 56.40 96.80 88.79 57.31 96.02 89.04 55.41 97.23 89.87 55.88 98.47 90.63 3 0 8.44-999 ?-999 ?-999 ? O2 PO4 A 401 mPHE^D 115 56.19 97.31 87.58 55.39 97.90 87.52 56.87 98.10 85.42 55.80 98.70 85.33 57.07 97.01 86.47 56.78 95.61 85.90 3 0 9.75-999 ?-999 ?-999 ? O1 PO4 D 404 mGLU^D 116 57.92 98.36 84.65 58.73 97.80 84.83 57.66 98.90 82.24 58.20 97.86 81.86 57.85 99.41 83.65 59.11 100.26 83.69 2 0 -7.15-999 ?-999 ?-999 ? O1 PO4 D 404s mVAL^D 117 56.87 99.64 81.47 56.46 100.42 81.94 57.01 100.60 79.29 56.33 101.62 79.36 56.63 99.33 80.07 55.15 98.98 79.78 3 0 9.03-999 ?-999 ?-999 ? O1 PO4 D 404 mPRO^D 118 58.14 100.55 78.57 58.62 99.67 78.60 57.78 101.99 76.55 57.19 101.10 75.94 58.60 101.70 77.80 60.03 101.32 77.46 3 0 7.60-999 ?-999 ?-999 ? O2 PO4 D 404 mILE^D 119 57.73 103.26 76.20 58.23 103.88 76.81 58.12 104.06 74.03 58.90 104.98 74.28 57.02 103.70 75.02 56.18 104.93 75.32 3 0 9.22-999 ?-999 ?-999 ? O2 PO4 D 404 mALA^D 120 58.19 103.31 72.93 57.49 102.60 72.87 59.14 104.93 71.29 58.06 105.45 71.01 59.22 103.54 71.92 59.11 102.48 70.84 2 0 11.50-999 ?-999 ?-999 ? O2 PO4 D 404 mGLU^D 121 60.30 105.54 71.10 61.10 105.01 71.39 59.80 106.91 69.11 60.34 106.32 68.18 60.38 106.87 70.52 61.83 107.35 70.49 2 0 12.25-999 ?-999 ?-999 ? O2 PO4 D 404 mPHE^D 122 58.67 107.60 68.96 58.32 108.00 69.81 58.09 109.22 67.33 58.33 110.05 68.20 58.03 107.74 67.67 56.58 107.29 67.73 3 0 15.36-999 ?-999 ?-999 ? O2 PO4 D 404 mLEU^D 123 57.85 109.55 66.07 57.64 108.80 65.44 56.57 111.58 65.31 55.60 110.90 64.97 57.90 110.95 65.68 58.88 111.14 64.52 3 0 17.76-999 ?-999 ?-999 ? O2 PO4 D 404 mLEU^D 124 56.56 112.91 65.39 57.43 113.28 65.72 55.88 114.61 63.90 56.94 115.24 63.98 55.42 113.74 65.05 55.03 114.64 66.23 3 0 19.67-999 ?-999 ?-999 ? O2 PO4 D 404 mALA^D 125 55.10 114.66 62.82 54.28 114.10 62.88 54.26 115.97 60.89 53.24 115.26 60.80 55.47 115.49 61.67 56.40 114.72 60.75 2 0 23.33-999 ?-999 ?-999 ? O2 PO4 D 404 mMETD 126 54.36 117.18 60.35 55.22 117.65 60.52 53.07 116.86 58.35 54.04 116.43 57.73 53.27 117.74 59.56 53.60 119.16 59.10 2 0 26.63-999 ?-999 ?-999 ? O2 PO4 D 404 mPRO.D 127 51.82 116.58 58.00 51.10 116.97 58.57 52.11 116.38 55.54 52.26 115.71 54.52 51.59 115.73 56.82 50.07 115.54 56.82 3 0 28.86-999 ?-999 ?-999 ? O2 PO4 D 404 mARG.D 128 52.41 117.67 55.63 52.25 118.05 56.54 54.18 117.89 53.85 54.72 116.89 54.37 52.93 118.47 54.50 53.22 119.90 54.97 2 0 31.48-999 ?-999 ?-999 ? O2 PO4 D 404