HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 09-FEB-09 3G74 COMPND PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 FRAGMENT: UNP RESIDUES 1-97; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUBACTERIUM VENTRIOSUM ATCC 27560; SOURCE 3 ORGANISM_TAXID: 411463; SOURCE 4 ATCC: 27560; SOURCE 5 GENE: EUBVEN_02336; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR K.TAN,A.SATHER,N.MARSHALL,L.FREEMAN,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 9 8 HET MSE A 42 8 HET MSE A 60 8 HET MSE A 65 8 HET MSE B 1 8 HET MSE B 9 8 HET MSE B 42 8 HET MSE B 60 8 HET MSE B 65 8 HET MSE C 1 8 HET MSE C 9 8 HET MSE C 42 8 HET MSE C 60 8 HET MSE C 65 8 HET MSE D 1 8 HET MSE D 9 8 HET MSE D 42 8 HET MSE D 60 8 HET MSE D 65 8 HET MSE E 1 8 HET MSE E 9 8 HET MSE E 42 8 HET MSE E 60 8 HET MSE E 65 8 HET MSE F 9 8 HET MSE F 42 8 HET MSE F 60 8 HET MSE F 65 8 HET MSE G 1 8 HET MSE G 9 8 HET MSE G 42 8 HET MSE G 60 8 HET MSE G 65 8 HET MSE H 1 8 HET MSE H 9 8 HET MSE H 42 8 HET MSE H 60 8 HET MSE H 65 8 HET SO4 A 98 5 HET SO4 A 99 5 HET SO4 A 100 5 HET SO4 A 101 5 HET SO4 B 98 5 HET SO4 B 99 5 HET SO4 D 98 5 HET SO4 E 98 5 HET SO4 E 99 5 HET SO4 E 100 5 HET SO4 E 101 5 HET SO4 F 98 5 HET SO4 F 99 5 HET SO4 G 98 5 HET SO4 G 99 5 HET SO4 H 98 5 HET SO4 H 99 5 SITE 1 AC1 5 LYS A 33 ASN A 37 LYS A 40 SO4 A 101 SITE 1 AC2 4 ARG A 38 SER A 41 MSE A 42 LYS A 43 SITE 1 AC3 6 SER A 58 GLU A 82 HOH A 123 LYS B 8 SITE 1 AC4 3 LYS A 27 LEU A 28 SO4 A 98 SITE 1 AC5 5 SER B 58 GLU B 82 LYS C 8 LYS C 27 SITE 1 AC6 2 LYS B 53 ARG B 54 SITE 1 AC7 4 LYS D 52 LYS D 53 ARG D 54 HOH H 149 SITE 1 AC8 2 MSE E 42 LYS E 43 SITE 1 AC9 5 GLY E 51 LYS E 52 LYS E 53 ARG E 54 SITE 1 BC1 6 LYS A 53 ARG A 54 ILE A 56 LYS E 52 SITE 1 BC2 3 LYS E 50 GLY E 51 LYS E 52 SITE 1 BC3 4 ARG B 54 LYS E 8 SER F 58 GLU F 82 SITE 1 BC4 2 MSE F 42 LYS F 43 SITE 1 BC5 7 ARG C 54 GLU C 86 LYS F 8 LYS F 27 SITE 1 BC6 3 ARG G 38 MSE G 42 LYS G 43 SITE 1 BC7 5 ARG D 54 LYS G 8 LYS G 27 SER H 58 SITE 1 BC8 5 THR B 49 ARG H 38 THR H 69 PHE H 70 mALA.A 0 7.58 50.24 3.47 7.57 49.67 2.65 8.31 52.42 4.39 9.52 52.45 4.17 7.60 51.10 4.69 8.28 50.37 5.85 2 0 23.30-999 ?-999 ?-999 ? O3 SO4 A 98 mMETA 1 7.55 53.52 4.37 6.60 53.37 4.64 7.90 55.90 5.04 6.76 56.27 5.38 8.11 54.82 3.98 7.55 55.31 2.62 2 0 19.58-999 ?-999 ?-999 ? O3 SO4 A 98 mSER.A 2 9.01 56.42 5.57 9.87 55.98 5.32 9.01 58.85 5.60 9.83 58.95 4.69 8.91 57.58 6.44 10.01 57.56 7.50 2 0 17.62-999 ?-999 ?-999 ? O3 SO4 A 98 mASP^A 3 8.18 59.83 5.91 7.46 59.58 6.57 9.38 61.95 6.10 9.45 61.89 7.34 8.32 61.16 5.33 6.98 61.88 5.39 2 0 13.83-999 ?-999 ?-999 ? O3 SO4 A 98 mTHR^A 4 10.20 62.70 5.40 10.15 62.62 4.40 10.61 65.01 6.08 10.46 65.60 5.03 11.10 63.58 6.10 12.54 63.51 5.53 2 0 12.80-999 ?-999 ?-999 ? O3 SO4 A 98 mLEU^A 5 10.42 65.59 7.26 10.57 64.98 8.04 11.18 67.90 7.76 11.86 67.68 8.78 10.02 66.99 7.37 8.91 67.13 8.41 3 0 10.42-999 ?-999 ?-999 ? O3 SO4 A 98 mTYR^A 6 11.39 68.94 6.96 10.75 69.00 6.20 11.89 71.18 7.78 11.02 71.78 7.16 12.47 69.88 7.21 13.24 70.13 5.90 3 0 9.64-999 ?-999 ?-999 ? O1 SO4 A 101 mILE^A 7 12.35 71.58 8.97 13.04 70.98 9.37 12.99 73.85 9.83 14.05 73.57 10.42 11.90 72.80 9.61 11.25 72.54 11.00 3 0 8.79-999 ?-999 ?-999 ? O3 SO4 A 101 mLYS^A 8 12.73 75.07 9.38 11.88 75.16 8.86 12.89 77.28 10.33 12.19 78.07 9.68 13.64 76.16 9.65 14.30 76.66 8.37 2 0 8.59-999 ?-999 ?-999 ? O1 SO4 A 101 mMETA 9 13.02 77.37 11.63 13.63 76.70 12.07 13.10 79.70 12.31 14.34 79.68 12.29 12.30 78.40 12.32 11.98 77.95 13.73 2 0 10.08-999 ?-999 ?-999 ? O3 SO4 A 101 mASP^A 10 12.36 80.81 12.27 11.38 80.63 12.17 13.35 82.49 13.78 12.93 81.87 14.71 12.91 82.16 12.37 11.84 83.17 11.93 2 0 11.40-999 ?-999 ?-999 ? O3 SO4 A 101 mGLN^A 11 14.15 83.53 13.93 14.38 83.98 13.07 13.60 84.85 15.93 13.35 84.74 17.14 14.65 83.97 15.23 15.95 84.75 15.02 2 0 11.77-999 ?-999 ?-999 ? O2 SO4 E 100 mALA^A 12 13.01 85.75 15.17 13.32 85.77 14.22 10.92 86.87 14.64 11.21 86.76 13.46 11.98 86.64 15.71 12.59 87.96 16.17 2 0 10.00-999 ?-999 ?-999 ? O2 SO4 E 100 mVAL^A 13 9.69 87.17 15.05 9.56 87.21 16.04 7.65 88.47 14.56 7.22 88.46 15.72 8.64 87.42 14.08 7.96 86.09 13.68 3 0 11.31-999 ?-999 ?-999 ? O2 SO4 E 100 mGLU^A 14 7.33 89.41 13.67 7.82 89.36 12.80 4.99 90.03 13.35 4.93 89.68 12.16 6.33 90.42 13.99 6.81 91.82 13.58 2 0 12.30-999 ?-999 ?-999 ? O2 SO4 E 100 mILE^A 15 3.93 90.04 14.15 4.10 90.44 15.05 1.56 90.49 14.04 1.49 90.97 15.16 2.65 89.50 13.71 2.34 88.15 14.39 3 0 13.70-999 ?-999 ?-999 ? O2 SO4 E 100 mTHR^A 16 0.71 90.77 13.06 0.90 90.30 12.20 -1.67 90.94 13.53 -2.62 91.47 14.11 -0.38 91.71 13.25 -0.58 92.60 12.01 2 0 16.21-999 ?-999 ?-999 ? O4 SO4 E 100 mLYS^A 17 -1.67 89.67 13.11 -0.79 89.38 12.75 -3.43 88.56 14.55 -2.81 88.86 15.57 -2.84 88.78 13.16 -2.48 87.39 12.62 2 0 14.26-999 ?-999 ?-999 ? O4 SO4 A 99 mLYS^A 18 -4.63 87.98 14.55 -5.06 87.98 13.65 -4.59 86.08 16.16 -4.35 85.88 17.34 -5.25 87.41 15.73 -6.77 87.27 15.54 2 0 12.77-999 ?-999 ?-999 ? O4 SO4 A 99 mGLN^A 19 -4.27 85.18 15.22 -4.57 85.44 14.29 -2.21 83.83 14.82 -2.10 84.23 13.65 -3.55 83.95 15.54 -4.37 82.70 15.20 2 0 9.44-999 ?-999 ?-999 ? O4 SO4 A 99 mVAL^A 20 -1.24 83.23 15.48 -1.46 83.03 16.44 0.07 81.39 14.63 -0.14 80.63 15.52 0.03 82.88 14.88 1.16 83.22 15.81 3 0 9.65-999 ?-999 ?-999 ? O4 SO4 A 99 mTHR^A 21 0.36 80.98 13.41 0.48 81.72 12.75 1.91 79.15 12.85 2.78 80.00 12.67 0.47 79.55 13.10 -0.36 79.18 11.89 2 0 7.43-999 ?-999 ?-999 ? O4 SO4 A 99 mVAL^A 22 2.15 77.85 12.84 1.34 77.29 13.02 4.10 77.88 11.37 5.31 78.16 11.38 3.45 77.27 12.60 3.38 75.73 12.47 3 0 9.05-999 ?-999 ?-999 ? O4 SO4 A 99 mGLY^A 23 3.29 78.11 10.34 2.34 77.85 10.51 4.16 80.14 9.21 5.09 80.57 8.54 3.75 78.68 9.09-999.99-999.99-999.99 1 0 7.13-999 ?-999 ?-999 ? O3 SO4 A 101 mASP^A 24 3.49 80.90 10.08 2.67 80.48 10.46 5.35 82.29 11.12 5.91 83.35 11.33 3.99 82.25 10.41 2.98 82.96 11.30 2 0 9.37-999 ?-999 ?-999 ? O3 SO4 A 101 mVAL^A 25 5.86 81.14 11.51 5.42 80.32 11.15 8.14 80.37 11.81 9.27 80.54 12.21 6.97 81.13 12.42 6.48 80.59 13.78 3 0 9.84-999 ?-999 ?-999 ? O3 SO4 A 101 mALA^A 26 7.85 79.55 10.81 6.91 79.57 10.50 8.55 78.38 8.81 7.38 78.28 8.44 8.88 78.69 10.25 8.96 77.39 11.04 2 0 7.10-999 ?-999 ?-999 ? O3 SO4 A 101 mLYS^A 27 9.61 78.22 8.01 10.47 78.55 8.40 9.51 76.08 6.71 10.22 75.48 7.51 9.48 77.60 6.68 10.53 78.17 5.72 2 0 -3.73-999 ?-999 ?-999 ? O3 SO4 A 101s mLEU^A 28 8.72 75.43 5.87 8.22 76.01 5.22 8.95 73.33 4.60 8.70 73.94 3.59 8.63 73.96 5.94 7.22 73.52 6.42 3 0 -4.39-999 ?-999 ?-999 ? O3 SO4 A 101s mGLN^A 29 9.49 72.13 4.61 9.80 71.82 5.51 9.34 69.88 3.68 9.94 69.30 4.57 9.62 71.33 3.38 11.01 71.48 2.72 2 0 5.28-999 ?-999 ?-999 ? O3 SO4 A 98 mCYH^A 30 8.41 69.29 2.96 7.79 69.89 2.45 7.96 67.43 1.55 7.11 68.07 0.90 8.35 67.86 2.95 7.36 67.38 4.00 2 0 6.97-999 ?-999 ?-999 ? O3 SO4 A 98 mLYS^A 31 8.59 66.37 1.07 9.36 66.06 1.63 6.66 65.46 -0.16 6.02 65.70 -1.17 8.17 65.73 -0.16 8.95 64.45 -0.40 2 0 8.28-999 ?-999 ?-999 ? O1 SO4 A 98 mASN^A 32 6.11 64.96 0.96 6.78 64.79 1.69 3.91 65.95 1.56 4.00 66.37 2.73 4.65 64.69 1.09 4.35 63.53 2.05 2 0 9.21-999 ?-999 ?-999 ? O1 SO4 A 98 mLYS^A 33 3.19 66.55 0.62 3.10 66.04 -0.24 1.50 67.80 1.91 1.17 68.84 2.45 2.59 67.85 0.86 2.12 68.50 -0.42 2 0 -6.80-999 ?-999 ?-999 ? O1 SO4 A 98s mASN^A 34 0.96 66.61 2.22 1.34 65.82 1.75 0.44 66.94 4.55 -0.29 67.48 5.41 -0.11 66.55 3.20 -0.80 65.17 3.27 2 0 9.78-999 ?-999 ?-999 ? O2 SO4 A 98 mILE^A 35 1.73 66.67 4.73 2.18 66.25 3.94 2.49 68.46 6.22 1.95 68.97 7.20 2.41 66.96 5.99 3.83 66.33 6.08 3 0 9.31-999 ?-999 ?-999 ? O3 SO4 A 98 mTHR^A 36 3.13 69.18 5.30 3.46 68.64 4.52 2.03 71.40 5.36 1.84 72.36 6.10 3.34 70.62 5.44 4.39 71.16 4.44 2 0 6.14-999 ?-999 ?-999 ? O3 SO4 A 98 mASN^A 37 1.10 70.99 4.48 1.37 70.21 3.91 -0.88 71.64 5.75 -1.34 72.65 6.23 -0.20 71.68 4.40 -1.11 71.11 3.28 2 0 -6.91-999 ?-999 ?-999 ? O2 SO4 A 98s mARG^A 38 -0.93 70.48 6.38 -0.51 69.72 5.89 -0.79 71.26 8.69 -1.36 72.12 9.32 -1.56 70.38 7.70 -1.59 68.91 8.15 2 0 -8.00-999 ?-999 ?-999 ? O1 SO4 A 99s mLEU^A 39 0.53 71.04 8.78 0.90 70.39 8.12 1.45 73.21 9.56 1.49 73.96 10.52 1.34 71.71 9.78 2.73 71.07 9.91 3 0 8.35-999 ?-999 ?-999 ? O1 SO4 A 99 mLYS^A 40 1.48 73.66 8.33 1.47 72.96 7.61 0.44 75.82 8.97 0.75 76.81 9.67 1.52 75.11 8.09 1.26 75.38 6.61 2 0 -8.20-999 ?-999 ?-999 ? O3 SO4 A 101s mSER^A 41 -0.79 75.29 8.94 -0.83 74.39 8.51 -2.29 75.73 10.95 -3.34 76.12 11.43 -1.98 75.97 9.49 -3.21 75.51 8.73 2 0 -5.74-999 ?-999 ?-999 ? O4 SO4 A 99s mMETA 42 -1.41 75.04 11.68 -0.54 74.82 11.24 -1.56 75.82 13.99 -0.46 76.41 14.00 -1.80 74.68 13.03 -1.12 73.42 13.50 2 0 -3.48-999 ?-999 ?-999 ? O4 SO4 A 99s mLYS^A 43 -2.60 76.13 14.77 -3.42 75.58 14.61 -1.37 76.90 16.71 -1.23 75.79 17.20 -2.54 77.19 15.76 -3.87 77.37 16.53 2 0 -3.90-999 ?-999 ?-999 ? O4 SO4 A 99s mLEU^A 44 -0.52 77.90 16.92 -0.68 78.70 16.34 0.13 78.59 19.17 0.51 78.22 20.29 0.56 77.83 17.91 1.80 78.52 17.36 3 0 6.86-999 ?-999 ?-999 ? O3 SO4 A 99 mLEU^A 45 -0.64 79.65 18.91 -0.85 79.75 17.94 -1.97 81.67 19.26 -1.89 81.91 18.06 -1.12 80.57 19.92 0.05 81.20 20.68 3 0 8.79-999 ?-999 ?-999 ? O1 SO4 E 99 mGLU^A 46 -2.77 82.33 20.09 -2.68 82.00 21.03 -3.44 84.68 20.57 -3.16 84.58 21.77 -3.69 83.41 19.72 -5.15 82.91 19.82 2 0 10.40-999 ?-999 ?-999 ? O4 SO4 A 99 mASP^A 47 -3.53 85.86 19.93 -3.95 85.77 19.02 -3.66 87.51 21.88 -2.92 87.52 22.88 -3.09 87.16 20.49 -3.35 88.30 19.46 2 0 11.56-999 ?-999 ?-999 ? O1 SO4 E 99 mTHR^A 48 -4.96 87.79 21.94 -5.45 87.67 21.08 -5.73 87.14 24.24 -4.78 86.85 24.98 -5.60 88.24 23.18 -6.97 88.86 22.92 2 0 10.77-999 ?-999 ?-999 ? O2 SO4 E 101 mLYS^A 53 1.88 90.31 24.54 1.30 89.72 25.10 3.72 90.38 22.87 3.75 90.48 21.64 2.71 91.18 23.72 3.44 92.20 24.59 2 0 -6.89-999 ?-999 ?-999 ? O4 SO4 E 100s mARG^A 54 4.54 89.57 23.53 4.49 89.63 24.53 5.52 87.31 23.49 5.42 87.19 24.71 5.43 88.67 22.82 6.80 89.31 22.59 2 0 -4.80-999 ?-999 ?-999 ? O4 SO4 E 100s mTYR^A 55 5.67 86.27 22.67 5.82 86.52 21.71 6.71 84.16 22.47 6.92 84.29 21.25 5.60 84.90 23.14 4.22 84.28 22.85 3 0 4.74-999 ?-999 ?-999 ? O2 SO4 E 100 mILE^A 56 7.46 83.41 23.25 7.23 83.38 24.22 8.06 81.32 22.25 7.27 80.72 22.97 8.56 82.71 22.64 9.85 82.75 23.50 3 0 -4.97-999 ?-999 ?-999 ? O2 SO4 E 100s mVAL^A 57 8.49 80.83 21.09 9.06 81.46 20.55 9.42 78.66 20.63 10.46 79.07 20.09 8.15 79.50 20.65 7.54 79.51 19.25 3 0 7.06-999 ?-999 ?-999 ? O1 SO4 E 99 mSER^A 58 9.31 77.48 21.23 8.44 77.34 21.71 10.14 75.55 20.03 9.00 75.20 19.72 10.35 76.49 21.20 10.37 75.67 22.50 2 0 -4.70-999 ?-999 ?-999 ? O4 SO4 A 100s mILE^A 59 11.23 75.12 19.40 12.09 75.52 19.71 10.51 72.84 18.87 9.73 72.18 18.17 11.13 74.14 18.34 12.51 73.95 17.57 3 0 6.56-999 ?-999 ?-999 ? O1 SO4 A 100 mMETA 60 10.83 72.49 20.11 11.47 73.10 20.57 8.71 71.31 20.72 8.10 70.28 20.53 10.26 71.29 20.71 10.79 71.04 22.13 2 0 5.25-999 ?-999 ?-999 ? O1 SO4 A 100 mLYS^A 61 8.09 72.47 20.93 8.68 73.24 21.17 6.16 72.18 19.39 5.21 71.41 19.27 6.64 72.58 20.80 6.17 73.99 21.15 2 0 7.14-999 ?-999 ?-999 ? O1 SO4 A 100 mILE^A 62 6.81 72.68 18.35 7.56 73.31 18.58 6.63 70.82 16.70 5.79 70.17 16.08 6.43 72.31 16.98 7.11 73.21 15.94 3 0 9.95-999 ?-999 ?-999 ? O1 SO4 A 100 mILE^A 63 7.72 70.26 17.23 8.32 70.91 17.71 7.00 67.97 17.86 6.54 66.96 17.34 8.00 68.84 17.09 9.47 68.54 17.52 3 0 10.16-999 ?-999 ?-999 ? O1 SO4 A 100 mGLU^A 64 6.67 68.35 19.08 7.18 69.13 19.44 4.35 67.62 18.96 3.69 66.58 18.87 5.64 67.65 19.80 5.39 68.33 21.14 2 0 10.43-999 ?-999 ?-999 ? O1 SO4 A 100 mMETA 65 4.03 68.74 18.32 4.70 69.48 18.41 2.82 67.93 16.35 1.82 67.25 16.05 2.79 68.85 17.56 2.54 70.29 17.12 2 0 8.56-999 ?-999 ?-999 ? O3 SO4 A 99 mALA^A 66 3.95 67.92 15.65 4.70 68.49 15.99 3.94 65.64 14.86 3.24 64.86 14.18 4.05 67.11 14.46 5.31 67.40 13.73 2 0 10.54-999 ?-999 ?-999 ? O3 SO4 A 99 mASP^A 67 4.56 65.28 16.00 4.98 66.05 16.49 3.24 63.46 16.92 2.89 62.28 16.85 4.61 63.90 16.47 5.58 63.78 17.66 2 0 13.02-999 ?-999 ?-999 ? O3 SO4 A 99 mGLN^A 68 2.46 64.41 17.41 2.89 65.32 17.44 0.12 64.12 16.72 -0.92 63.50 16.82 1.11 64.16 17.88 0.68 65.22 18.89 2 0 10.86-999 ?-999 ?-999 ? O3 SO4 A 99 mTHR^A 69 0.45 64.76 15.60 1.36 65.17 15.59 -0.31 63.72 13.46 -1.30 63.22 12.90 -0.50 64.83 14.50 -0.48 66.23 13.85 2 0 9.21-999 ?-999 ?-999 ? O1 SO4 A 99 mPHE^A 70 0.94 63.32 13.25 1.57 63.59 13.98 1.91 61.18 12.37 2.51 60.94 13.43 1.37 62.56 12.08 2.46 63.34 11.35 3 0 12.33-999 ?-999 ?-999 ? O1 SO4 A 99 mGLN^A 71 1.78 60.29 11.39 1.46 60.68 10.53 3.59 58.45 11.39 4.17 57.82 12.28 2.11 58.87 11.58 1.16 58.01 10.72 2 0 15.87-999 ?-999 ?-999 ? O1 SO4 A 99 mASN^A 72 4.18 58.75 10.24 3.63 59.33 9.63 6.34 59.41 9.39 6.73 59.43 8.21 5.53 58.27 9.94 5.50 57.13 8.92 2 0 18.14-999 ?-999 ?-999 ? O3 SO4 A 98 mVAL^A 73 6.57 60.37 10.29 6.34 60.13 11.23 8.24 61.91 10.89 8.02 62.17 12.07 7.11 61.65 9.94 6.02 62.75 10.05 3 0 15.35-999 ?-999 ?-999 ? O3 SO4 A 98 mASP^A 74 9.47 61.82 10.41 9.56 61.43 9.50 11.09 63.63 10.82 11.07 63.99 9.64 10.57 62.28 11.25 11.69 61.28 11.37 2 0 16.34-999 ?-999 ?-999 ? O3 SO4 A 98 mILE^A 75 11.54 64.38 11.80 11.66 63.92 12.68 13.32 66.06 11.64 14.11 65.44 12.35 11.82 65.76 11.61 11.09 66.57 12.64 3 0 14.77-999 ?-999 ?-999 ? O3 SO4 A 98 mGLN^A 76 13.69 67.00 10.82 12.96 67.39 10.25 15.04 68.97 10.87 14.56 69.67 9.99 15.02 67.44 10.76 15.60 66.98 9.46 2 0 14.33-999 ?-999 ?-999 ? O1 SO4 A 101 mASN^A 77 15.61 69.45 11.97 16.03 68.74 12.54 16.75 71.65 11.68 17.88 71.47 12.04 15.62 70.88 12.32 15.74 71.07 13.83 2 0 13.16-999 ?-999 ?-999 ? O1 SO4 A 100 mILE^A 78 16.41 72.54 10.77 15.43 72.66 10.65 17.64 74.64 10.61 18.62 75.27 10.31 17.42 73.28 10.01 16.93 73.54 8.56 3 0 11.79-999 ?-999 ?-999 ? O1 SO4 A 101 mGLY^A 79 16.72 75.12 11.45 16.01 74.48 11.74 16.99 76.79 13.34 17.67 76.06 14.05 16.80 76.51 11.87-999.99-999.99-999.99 1 0 12.06-999 ?-999 ?-999 ? O1 SO4 A 101 mGLU^A 80 16.38 77.86 13.81 15.87 78.38 13.14 15.73 77.16 16.12 14.97 76.35 15.61 16.47 78.19 15.23 15.95 79.62 15.46 2 0 10.83-999 ?-999 ?-999 ? O4 SO4 A 100 mTHR^A 81 15.98 77.21 17.42 16.61 77.94 17.67 14.44 77.07 19.25 13.60 76.50 19.94 15.39 76.28 18.39 16.48 75.63 19.30 2 0 7.31-999 ?-999 ?-999 ? O4 SO4 A 100 mGLU^A 82 14.59 78.39 19.20 15.33 78.69 18.59 13.38 80.45 19.06 14.17 80.83 18.23 13.76 79.31 19.98 14.50 79.87 21.19 2 0 -6.18-999 ?-999 ?-999 ? O4 SO4 A 100s mCYH^A 83 12.17 80.98 19.22 11.64 80.57 19.96 10.80 83.05 19.15 9.85 82.64 19.86 11.68 82.06 18.36 10.89 81.48 17.19 2 0 8.76-999 ?-999 ?-999 ? O2 SO4 E 100 mVAL^A 84 11.11 84.34 19.03 11.93 84.53 18.49 9.25 85.90 18.70 9.58 86.57 17.72 10.31 85.36 19.66 11.13 86.56 20.16 3 0 5.95-999 ?-999 ?-999 ? O2 SO4 E 100 mVAL^A 85 7.99 85.61 19.00 7.89 84.96 19.76 6.37 87.42 19.06 6.03 87.32 20.23 6.85 86.20 18.30 5.66 85.22 18.17 3 0 7.51-999 ?-999 ?-999 ? O2 SO4 E 100 mGLU^A 86 6.34 88.56 18.38 6.70 88.48 17.45 4.60 90.33 18.21 4.66 90.58 17.00 5.82 89.80 18.97 6.91 90.87 19.02 2 0 7.88-999 ?-999 ?-999 ? O2 SO4 E 100 mPHE^A 87 3.49 90.48 18.92 3.56 90.20 19.88 2.30 92.53 18.16 2.55 93.25 19.13 2.27 91.01 18.31 1.03 90.58 19.09 3 0 10.53-999 ?-999 ?-999 ? O4 SO4 E 100 mLYS^A 88 2.07 93.00 16.93 2.07 92.30 16.22 0.35 94.73 16.91 -0.34 94.00 17.63 1.83 94.43 16.67 2.28 94.84 15.26 2 0 13.15-999 ?-999 ?-999 ? O4 SO4 E 100 mTHR^A 89 -0.12 95.81 16.29 0.54 96.20 15.65 -1.65 97.03 17.90 -2.74 96.94 18.48 -1.46 96.38 16.49 -2.63 95.41 16.01 2 0 16.05-999 ?-999 ?-999 ? O4 SO4 E 100 mPRO^A 90 -0.60 97.71 18.43 0.24 97.73 17.89 -1.44 99.72 19.64 -0.89 100.75 20.03 -0.75 98.35 19.74 0.71 98.49 20.24 3 0 14.95-999 ?-999 ?-999 ? O4 SO4 E 100 mMETB 1 8.77 50.10 13.47 7.82 50.41 13.47 11.20 50.67 14.06 12.00 50.32 14.93 10.20 49.65 13.45 10.62 49.21 12.04 2 0 26.77-999 ?-999 ?-999 ? O1 SO4 A 100 mSER^B 2 11.15 51.92 13.61 10.36 52.15 13.04 11.68 54.18 14.51 10.90 54.86 13.85 12.22 52.87 13.96 13.13 53.10 12.75 2 0 23.56-999 ?-999 ?-999 ? O1 SO4 A 100 mASP^B 3 12.08 54.52 15.74 12.71 53.86 16.16 12.73 56.78 16.48 13.92 56.44 16.65 11.63 55.74 16.40 11.15 55.47 17.82 2 0 19.92-999 ?-999 ?-999 ? O1 SO4 A 100 mTHR^B 4 12.32 58.04 16.37 11.33 58.16 16.28 13.12 59.94 17.67 12.06 60.46 17.96 13.28 59.13 16.39 13.23 59.99 15.08 2 0 16.91-999 ?-999 ?-999 ? O1 SO4 A 100 mLEU^B 5 14.20 59.98 18.45 14.97 59.45 18.09 14.91 62.08 19.47 15.99 62.18 18.84 14.27 60.72 19.70 15.10 59.91 20.69 3 0 14.15-999 ?-999 ?-999 ? O1 SO4 A 100 mTYR^B 6 14.26 63.13 19.97 13.41 62.89 20.44 15.26 65.00 21.16 14.52 65.04 22.15 14.77 64.50 19.83 13.68 65.44 19.30 3 0 10.78-999 ?-999 ?-999 ? O1 SO4 A 100 mILE^B 7 16.52 65.39 21.18 16.97 65.36 20.29 17.64 67.27 22.30 18.44 67.61 21.42 17.17 65.84 22.40 18.40 64.95 22.76 3 0 9.56-999 ?-999 ?-999 ? O1 SO4 A 100 mLYS^B 8 17.11 68.10 23.20 16.40 67.70 23.78 18.29 69.69 24.65 17.67 70.01 25.70 17.57 69.47 23.31 16.44 70.46 23.10 2 0 -6.56-999 ?-999 ?-999 ? O3 SO4 A 100s mMETB 9 19.60 69.50 24.61 19.97 69.28 23.71 20.75 71.06 26.18 20.96 71.91 25.30 20.41 69.61 25.82 21.68 68.78 25.70 2 0 7.79-999 ?-999 ?-999 ? O3 SO4 A 100 mASP^B 10 20.75 71.36 27.48 20.49 70.60 28.07 22.62 72.94 27.87 23.40 72.01 27.75 21.12 72.70 27.97 20.78 72.79 29.43 2 0 7.27-999 ?-999 ?-999 ? O3 SO4 A 100 mGLN^B 11 23.01 74.20 27.93 22.27 74.85 28.06 25.02 74.50 29.21 26.19 74.09 29.36 24.40 74.58 27.82 24.50 76.00 27.21 2 0 9.76-999 ?-999 ?-999 ? O1 SO4 F 98 mALA^B 12 24.22 74.83 30.22 23.27 74.98 29.94 23.50 74.74 32.52 22.41 75.18 32.23 24.68 74.95 31.59 25.30 76.32 31.81 2 0 7.93-999 ?-999 ?-999 ? O1 SO4 F 98 mVAL^B 13 23.71 74.05 33.63 24.65 73.74 33.75 23.22 73.78 36.01 24.29 73.22 36.28 22.64 73.78 34.60 21.92 72.43 34.29 3 0 10.02-999 ?-999 ?-999 ? O2 SO4 F 98 mGLU^B 14 22.51 74.43 36.92 21.72 74.90 36.53 22.11 73.35 39.05 20.90 73.28 38.95 22.86 74.46 38.33 22.44 75.79 38.93 2 0 9.87-999 ?-999 ?-999 ? O2 SO4 F 98 mILE^B 15 22.81 72.50 39.78 23.79 72.67 39.85 22.27 71.44 41.92 23.34 71.72 42.44 22.10 71.40 40.42 22.51 70.02 39.85 3 0 12.76-999 ?-999 ?-999 ? O4 SO4 B 99 mTHR^B 16 21.17 71.16 42.60 20.39 70.87 42.04 20.98 69.91 44.74 21.14 69.82 45.94 21.09 71.27 44.04 19.93 72.20 44.42 2 0 14.36-999 ?-999 ?-999 ? O4 SO4 B 99 mLYS^B 17 20.71 68.86 43.96 20.59 69.13 43.01 21.90 66.70 44.15 22.77 67.20 43.44 20.60 67.47 44.44 19.42 66.77 43.74 2 0 16.12-999 ?-999 ?-999 ? O4 SO4 B 99 mLYS^B 18 22.02 65.47 44.65 21.19 65.13 45.09 23.55 64.07 43.13 24.70 63.90 42.71 23.29 64.70 44.53 23.43 63.66 45.67 2 0 14.88-999 ?-999 ?-999 ? O3 SO4 B 99 mGLN^B 19 22.49 63.72 42.40 21.61 63.79 42.86 21.82 63.99 40.05 20.85 64.64 40.44 22.71 63.27 41.03 22.57 61.75 40.88 2 0 15.63-999 ?-999 ?-999 ? O3 SO4 B 99 mVAL^B 20 22.17 63.84 38.78 22.94 63.22 38.64 21.01 63.47 36.74 21.78 62.61 36.30 21.52 64.52 37.70 22.52 65.40 36.91 3 0 15.85-999 ?-999 ?-999 ? O2 SO4 B 99 mTHR^B 21 19.73 63.53 36.42 19.20 64.19 36.96 19.22 63.41 34.01 19.42 64.63 33.97 19.15 62.70 35.37 17.67 62.36 35.70 2 0 15.78-999 ?-999 ?-999 ? O3 SO4 A 100 mVAL^B 22 19.06 62.66 32.91 19.02 61.68 33.10 17.97 64.36 31.54 18.22 65.43 30.96 18.96 63.22 31.56 18.52 62.15 30.53 3 0 13.37-999 ?-999 ?-999 ? O3 SO4 A 100 mGLY^B 23 16.84 64.16 32.23 16.80 63.26 32.67 16.21 66.48 32.96 15.78 67.56 32.55 15.78 65.17 32.32-999.99-999.99-999.99 1 0 11.33-999 ?-999 ?-999 ? O3 SO4 A 100 mASP^B 24 17.08 66.39 33.95 17.26 65.46 34.27 18.49 68.39 33.50 18.62 69.59 33.64 17.68 67.59 34.52 18.61 67.22 35.65 2 0 11.43-999 ?-999 ?-999 ? O3 SO4 A 100 mVAL^B 25 18.99 67.71 32.48 18.65 66.78 32.38 19.43 68.70 30.18 20.01 69.54 29.49 19.95 68.30 31.58 21.14 67.32 31.51 3 0 10.02-999 ?-999 ?-999 ? O3 SO4 A 100 mALA^B 26 18.33 68.10 29.75 17.82 67.61 30.46 16.45 67.96 28.25 15.84 67.32 29.09 17.93 68.16 28.37 18.60 67.08 27.62 2 0 7.64-999 ?-999 ?-999 ? O3 SO4 A 100 mLYS^B 27 15.88 68.48 27.19 16.47 69.06 26.62 14.45 67.13 25.86 15.42 66.96 25.08 14.49 68.20 26.92 13.72 69.46 26.51 2 0 6.34-999 ?-999 ?-999 ? O1 SO4 A 100 mLEU^B 28 13.35 66.39 25.84 12.62 66.72 26.44 11.81 65.15 24.42 10.84 65.56 25.05 13.21 65.22 25.01 13.50 63.94 25.80 3 0 8.62-999 ?-999 ?-999 ? O1 SO4 A 100 mGLN^B 29 11.73 64.66 23.19 12.62 64.46 22.77 10.62 63.17 21.73 11.71 62.90 21.19 10.47 64.43 22.53 10.11 65.57 21.59 2 0 9.84-999 ?-999 ?-999 ? O1 SO4 A 100 mCYH^B 30 9.53 62.43 21.66 8.75 62.77 22.18 8.03 60.75 20.82 7.28 60.84 21.80 9.47 61.22 20.90 10.32 60.17 21.57 2 0 13.50-999 ?-999 ?-999 ? O1 SO4 A 100 mLYS^B 31 7.64 60.24 19.67 8.37 60.11 19.00 5.80 58.79 20.38 4.63 58.74 20.80 6.24 59.89 19.41 6.09 59.44 17.96 2 0 16.15-999 ?-999 ?-999 ? O1 SO4 A 100 mASN^B 32 6.76 57.94 20.70 7.63 58.14 20.25 7.08 57.26 22.99 8.29 57.28 23.28 6.60 56.82 21.61 7.39 55.63 21.07 2 0 18.24-999 ?-999 ?-999 ? O1 SO4 A 100 mLYS^B 33 6.11 57.61 23.83 5.19 57.41 23.48 7.12 57.32 26.10 7.82 57.82 27.00 6.35 58.22 25.15 5.01 58.64 25.77 2 0 16.74-999 ?-999 ?-999 ? O1 SO4 A 100 mASN^B 34 6.99 56.01 25.92 6.31 55.76 25.23 9.27 55.37 26.62 9.95 55.30 27.64 7.79 55.04 26.67 7.57 53.62 26.13 2 0 19.43-999 ?-999 ?-999 ? O1 SO4 A 100 mILE^B 35 9.77 55.72 25.43 9.09 55.75 24.69 11.60 57.18 26.15 12.62 57.08 26.84 11.18 56.02 25.25 11.54 56.38 23.78 3 0 17.84-999 ?-999 ?-999 ? O1 SO4 A 100 mTHR^B 36 10.85 58.27 26.14 10.02 58.21 25.59 10.95 59.28 28.39 11.67 59.81 29.23 11.27 59.44 26.91 10.66 60.76 26.35 2 0 14.57-999 ?-999 ?-999 ? O1 SO4 A 100 mASN^B 37 9.87 58.57 28.71 9.33 58.26 27.93 10.70 57.53 30.75 11.18 57.91 31.83 9.55 58.28 30.11 8.23 57.52 30.26 2 0 16.67-999 ?-999 ?-999 ? O1 SO4 A 100 mARG^B 38 11.17 56.50 30.05 10.66 56.30 29.21 13.58 56.63 30.52 14.29 56.62 31.51 12.33 55.76 30.48 12.56 54.53 29.59 2 0 18.94-999 ?-999 ?-999 ? O1 SO4 A 100 mLEU^B 39 13.85 57.39 29.46 13.12 57.46 28.79 15.37 59.21 30.31 16.42 59.30 30.95 15.15 58.04 29.35 15.45 58.49 27.93 3 0 16.64-999 ?-999 ?-999 ? O1 SO4 A 100 mLYS^B 40 14.37 60.10 30.40 13.57 59.86 29.85 14.79 61.00 32.70 15.37 61.83 33.40 14.48 61.30 31.23 13.22 62.17 31.12 2 0 14.17-999 ?-999 ?-999 ? O3 SO4 A 100 mSER^B 41 14.42 59.80 33.15 14.04 59.22 32.43 15.85 58.67 34.82 16.13 58.31 35.96 14.55 59.38 34.55 13.42 58.40 34.92 2 0 17.29-999 ?-999 ?-999 ? O2 SO4 A 100 mMETB 42 16.61 58.43 33.77 16.30 58.80 32.90 18.91 58.53 34.50 18.99 59.70 34.17 17.82 57.65 33.93 18.22 56.96 32.63 2 0 18.91-999 ?-999 ?-999 ? O3 SO4 A 100 mLYS^B 43 19.70 57.95 35.39 19.47 56.99 35.56 21.91 58.88 35.06 22.26 58.00 34.30 20.79 58.65 36.05 21.30 57.84 37.25 2 0 17.79-999 ?-999 ?-999 ? O4 SO4 B 98 mLEU^B 44 22.44 60.10 35.08 22.12 60.65 35.85 24.76 60.93 34.69 25.79 60.65 34.10 23.40 60.57 34.10 22.82 61.78 33.35 3 0 14.06-999 ?-999 ?-999 ? O4 SO4 B 98 mLEU^B 45 24.76 61.57 35.85 23.85 61.71 36.25 25.78 62.07 37.98 24.66 62.20 38.47 25.98 62.01 36.47 26.39 63.37 35.89 3 0 13.85-999 ?-999 ?-999 ? O4 SO4 B 98 mGLU^B 46 26.89 61.99 38.70 27.73 61.96 38.17 28.03 62.68 40.78 29.15 62.66 40.26 26.85 61.94 40.15 26.89 60.49 40.57 2 0 13.43-999 ?-999 ?-999 ? O3 SO4 B 99 mASP^B 47 27.77 63.33 41.92 26.83 63.23 42.22 29.76 63.25 43.46 29.65 62.02 43.52 28.80 64.09 42.64 28.13 65.12 43.57 2 0 10.70-999 ?-999 ?-999 ? O3 SO4 B 99 mTHR^B 48 30.71 63.92 44.10 30.78 64.88 43.81 31.26 63.97 46.48 32.03 64.80 46.99 31.58 63.33 45.11 33.09 63.44 44.72 2 0 10.65-999 ?-999 ?-999 ? O3 SO4 B 99 mTHR^B 49 30.15 63.54 47.08 29.89 62.62 46.77 29.73 65.69 48.66 29.16 66.71 48.22 29.36 64.31 48.09 28.89 63.48 49.34 2 0 -12.45-999 ?-999 ?-999 ? O3 SO4 B 99s mLYS^B 50 30.65 65.72 49.62 30.96 64.81 49.90 31.44 68.16 49.28 31.01 69.28 49.56 31.16 66.97 50.21 32.36 66.69 51.13 2 0 11.73-999 ?-999 ?-999 ? O3 SO4 B 99 mGLY^B 51 32.15 67.92 48.18 32.37 66.96 48.03 31.52 69.41 46.23 31.19 68.62 45.33 32.55 69.00 47.28-999.99-999.99-999.99 1 0 7.93-999 ?-999 ?-999 ? O3 SO4 B 99 mLYS^B 52 31.04 70.65 46.34 31.28 71.10 47.20 31.11 71.62 44.08 31.98 72.49 44.18 30.22 71.27 45.29 29.54 72.54 45.82 2 0 7.14-999 ?-999 ?-999 ? O3 SO4 B 99 mLYS^B 53 30.87 70.96 42.94 30.00 70.47 42.93 31.18 71.21 40.43 29.95 71.28 40.29 31.81 70.96 41.81 32.59 69.64 41.80 2 0 -4.10-999 ?-999 ?-999 ? O3 SO4 B 99s mARG^B 54 32.02 71.34 39.41 32.99 71.30 39.67 32.06 70.38 37.15 33.23 70.01 37.18 31.57 71.52 38.03 32.04 72.86 37.47 2 0 3.77-999 ?-999 ?-999 ? O2 SO4 B 99s mTYR^B 55 31.14 69.82 36.38 30.23 70.23 36.48 30.90 69.08 34.10 30.05 69.97 33.95 31.39 68.70 35.49 30.63 67.47 35.93 3 0 6.09-999 ?-999 ?-999 ? O2 SO4 B 99 mILE^B 56 31.43 68.39 33.10 32.12 67.72 33.36 30.59 67.31 31.15 31.30 66.31 31.20 31.03 68.62 31.74 32.13 69.34 30.89 3 0 7.45-999 ?-999 ?-999 ? O4 SO4 B 98 mVAL^B 57 29.36 67.35 30.62 28.93 68.25 30.66 28.51 66.43 28.55 28.00 67.46 28.11 28.71 66.21 30.05 27.33 66.02 30.74 3 0 6.44-999 ?-999 ?-999 ? O4 SO4 B 98 mSER^B 58 28.90 65.44 27.76 29.30 64.66 28.24 27.40 64.89 25.94 26.92 63.94 26.58 28.76 65.49 26.34 29.88 64.69 25.70 2 0 -4.18-999 ?-999 ?-999 ? O4 SO4 B 98s mILE^B 59 26.79 65.44 24.90 27.19 66.30 24.59 25.86 63.37 23.92 24.93 62.56 23.93 25.62 64.82 24.29 25.18 65.62 23.04 3 0 6.74-999 ?-999 ?-999 ? O2 SO4 B 98 mMETB 60 27.13 63.03 23.64 27.77 63.79 23.68 27.28 60.69 24.43 27.05 59.54 24.16 27.53 61.67 23.32 29.01 61.61 22.91 2 0 5.35-999 ?-999 ?-999 ? O2 SO4 B 98 mLYS^B 61 27.34 61.15 25.68 27.62 62.11 25.78 25.52 59.94 26.82 25.14 58.82 27.11 27.02 60.28 26.81 27.49 60.89 28.12 2 0 7.43-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^B 62 24.67 60.88 26.45 25.07 61.77 26.24 22.97 59.60 25.19 22.14 58.69 25.31 23.26 60.54 26.37 22.39 61.79 26.31 3 0 10.19-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^B 63 23.64 59.83 24.06 24.30 60.58 24.12 23.79 57.60 23.11 23.02 56.68 22.83 23.41 59.04 22.84 24.21 59.60 21.61 3 0 10.25-999 ?-999 ?-999 ? O2 SO4 B 98 mGLU^B 64 24.98 57.42 23.65 25.50 58.27 23.77 24.59 55.38 25.07 24.49 54.17 25.07 25.49 56.10 24.03 26.88 56.31 24.58 2 0 10.58-999 ?-999 ?-999 ? O2 SO4 B 98 mMETB 65 23.96 56.13 25.95 24.21 57.10 25.93 21.75 55.10 26.12 21.29 54.00 26.35 22.98 55.59 26.87 22.58 56.62 27.92 2 0 13.16-999 ?-999 ?-999 ? O2 SO4 B 98 mALA^B 66 21.22 55.94 25.22 21.71 56.80 25.12 20.27 54.33 23.63 19.45 53.39 23.64 20.03 55.59 24.47 19.64 56.76 23.58 2 0 15.00-999 ?-999 ?-999 ? O2 SO4 B 98 mASP^B 67 21.43 54.32 22.97 21.97 55.15 23.11 21.96 51.94 22.90 21.51 50.91 22.45 21.89 53.22 22.11 23.27 53.52 21.51 2 0 15.15-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^B 68 22.50 52.01 24.10 22.76 52.93 24.39 21.36 50.27 25.43 21.22 49.08 25.62 22.68 50.81 24.91 23.70 51.05 26.04 2 0 16.54-999 ?-999 ?-999 ? O2 SO4 B 98 mTHR^B 69 20.37 51.13 25.63 20.53 52.08 25.34 18.00 50.24 25.27 17.31 49.27 25.52 19.14 50.63 26.24 18.61 51.51 27.43 2 0 19.11-999 ?-999 ?-999 ? O2 SO4 B 98 mPHE^B 70 17.80 50.96 24.17 18.47 51.69 24.02 17.07 50.01 22.01 18.20 50.19 21.57 16.64 50.65 23.31 15.80 51.89 22.98 3 0 20.68-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^B 71 16.16 49.28 21.39 15.37 49.01 21.94 15.65 49.87 19.04 14.52 50.28 19.29 16.35 48.91 19.99 15.92 47.49 19.70 2 0 22.30-999 ?-999 ?-999 ? O2 SO4 B 98 mASN^B 72 16.36 50.22 17.97 17.29 49.84 17.98 15.32 52.43 17.32 14.16 52.79 17.08 15.86 51.06 16.89 14.88 50.29 15.97 2 0 21.96-999 ?-999 ?-999 ? O2 SO4 B 98 mVAL^B 73 16.19 53.20 17.96 17.03 52.73 18.23 16.99 55.43 17.55 18.17 55.26 17.80 15.92 54.59 18.23 15.89 54.86 19.74 3 0 19.61-999 ?-999 ?-999 ? O2 SO4 B 98 mASP^B 74 16.57 56.31 16.65 15.60 56.27 16.43 17.41 58.53 16.86 16.32 59.05 17.09 17.50 57.25 16.06 17.16 57.53 14.59 2 0 17.83-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^B 75 18.57 59.05 17.26 19.36 58.48 17.08 18.89 61.49 16.93 19.74 61.43 16.06 18.65 60.35 17.92 19.74 60.38 19.03 3 0 15.12-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^B 76 18.14 62.55 17.14 17.48 62.41 17.88 18.57 64.83 17.49 17.79 65.09 18.42 18.21 63.79 16.40 16.81 64.00 15.84 2 0 14.26-999 ?-999 ?-999 ? O1 SO4 A 100 mASN^B 77 19.78 65.37 17.42 20.32 65.02 16.66 19.90 67.81 18.06 20.35 68.36 17.07 20.25 66.36 18.39 21.76 66.26 18.59 2 0 12.52-999 ?-999 ?-999 ? O1 SO4 A 100 mILE^B 78 19.15 68.44 18.94 19.10 67.99 19.84 19.14 70.82 19.30 19.19 71.94 18.77 18.46 69.66 18.61 17.00 69.59 19.11 3 0 9.54-999 ?-999 ?-999 ? O1 SO4 A 100 mGLY^B 79 19.63 70.53 20.51 19.54 69.56 20.75 21.73 71.50 21.31 22.28 71.17 20.27 20.23 71.53 21.40-999.99-999.99-999.99 1 0 8.07-999 ?-999 ?-999 ? O3 SO4 A 100 mGLU^B 80 22.39 71.80 22.43 21.78 71.97 23.21 24.44 70.50 22.60 23.74 69.51 22.76 23.85 71.87 22.53 24.26 72.57 23.82 2 0 10.47-999 ?-999 ?-999 ? O3 SO4 A 100 mTHR^B 81 25.76 70.45 22.55 26.22 71.34 22.53 27.33 69.11 23.75 27.90 68.06 24.02 26.48 69.23 22.52 27.39 69.21 21.29 2 0 7.47-999 ?-999 ?-999 ? O4 SO4 B 98 mGLU^B 82 27.46 70.19 24.51 27.06 71.03 24.15 27.33 70.79 26.85 26.70 71.81 26.58 28.15 70.08 25.79 29.56 70.67 25.70 2 0 -6.22-999 ?-999 ?-999 ? O4 SO4 B 98s mCYH^B 83 27.32 70.24 28.07 27.88 69.42 28.16 27.41 70.91 30.42 27.88 69.90 30.92 26.55 70.82 29.17 25.34 69.97 29.46 2 0 8.90-999 ?-999 ?-999 ? O4 SO4 B 98 mVAL^B 84 27.61 72.13 30.90 27.27 72.87 30.33 27.27 72.18 33.32 26.25 72.89 33.42 28.28 72.33 32.17 28.92 73.68 32.23 3 0 7.40-999 ?-999 ?-999 ? O3 SO4 F 98 mVAL^B 85 27.60 71.23 34.18 28.44 70.73 33.93 27.63 71.48 36.54 28.80 71.15 36.76 26.84 70.92 35.35 26.64 69.38 35.48 3 0 9.03-999 ?-999 ?-999 ? O2 SO4 B 99 mGLU^B 86 26.95 72.34 37.30 26.03 72.51 36.96 26.69 72.53 39.72 25.48 72.81 39.83 27.49 72.97 38.50 27.47 74.49 38.34 2 0 7.31-999 ?-999 ?-999 ? O4 SO4 B 99 mPHE^B 87 27.35 71.82 40.63 28.31 71.65 40.41 26.70 72.38 42.95 27.67 73.12 43.12 26.68 71.34 41.83 27.31 70.04 42.32 3 0 8.57-999 ?-999 ?-999 ? O4 SO4 B 99 mLYS^B 88 25.61 72.42 43.71 24.86 71.85 43.39 24.74 72.55 46.02 24.58 71.33 46.00 25.54 73.24 44.92 25.01 74.65 44.60 2 0 10.34-999 ?-999 ?-999 ? O4 SO4 B 99 mTHR^B 89 24.22 73.34 46.96 24.31 74.31 46.76 22.07 73.10 48.28 21.66 74.27 48.21 23.59 72.81 48.18 24.34 73.34 49.42 2 0 13.77-999 ?-999 ?-999 ? O4 SO4 B 99 mPRO^B 90 21.24 72.03 48.47 21.76 71.19 48.65 19.05 73.33 48.73 18.14 73.70 47.98 19.76 72.01 48.46 19.42 70.98 49.53 3 0 17.20-999 ?-999 ?-999 ? O4 SO4 B 99 mALA^C 0 15.66 44.98 7.34 14.76 44.58 7.50 16.98 47.07 7.44 16.49 47.89 6.65 17.00 45.58 7.11 17.44 45.35 5.66 2 0 29.00-999 ?-999 ?-999 ? O2 SO4 B 98 mMETC 1 17.49 47.40 8.63 17.76 46.62 9.19 19.14 49.13 9.16 19.98 48.26 9.40 17.64 48.79 9.06 16.91 49.04 10.39 2 0 25.56-999 ?-999 ?-999 ? O2 SO4 B 98 mSER^C 2 19.45 50.41 8.98 18.66 51.02 8.95 21.45 51.18 10.19 20.77 51.19 11.21 20.83 50.87 8.85 20.86 52.13 7.99 2 0 22.72-999 ?-999 ?-999 ? O2 SO4 B 98 mASP^C 3 22.75 51.45 10.16 23.15 51.37 9.25 23.74 53.34 11.38 24.18 53.93 10.38 23.52 51.83 11.34 24.88 51.15 11.32 2 0 19.28-999 ?-999 ?-999 ? O2 SO4 B 98 mTHR^C 4 23.46 53.96 12.53 23.11 53.36 13.26 24.95 55.63 13.43 25.14 55.19 14.55 23.66 55.38 12.69 22.48 56.08 13.39 2 0 16.24-999 ?-999 ?-999 ? O2 SO4 B 98 mLEU^C 5 25.86 56.33 12.75 25.57 56.54 11.81 27.06 58.24 13.60 26.63 59.06 12.75 27.14 56.74 13.29 28.26 56.46 12.28 3 0 13.47-999 ?-999 ?-999 ? O2 SO4 B 98 mTYR^C 6 27.45 58.60 14.82 27.81 57.85 15.38 28.80 60.38 15.38 29.58 59.71 16.07 27.37 59.97 15.28 26.72 60.03 16.67 3 0 10.28-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^C 7 29.15 61.44 14.67 28.43 61.84 14.10 30.49 63.28 15.48 29.69 64.15 15.18 30.50 61.97 14.73 31.11 62.22 13.31 3 0 9.00-999 ?-999 ?-999 ? O2 SO4 B 98 mLYS^C 8 31.41 63.42 16.44 31.88 62.57 16.66 33.13 65.14 17.01 33.97 64.75 17.82 31.67 64.72 17.12 31.19 64.72 18.58 2 0 -6.20-999 ?-999 ?-999 ? O2 SO4 B 98s mMETC 9 33.41 65.96 16.01 32.59 66.26 15.52 35.20 67.57 16.48 34.38 68.47 16.74 34.77 66.37 15.66 34.80 66.74 14.18 2 0 7.36-999 ?-999 ?-999 ? O1 SO4 B 98 mASP^C 10 36.48 67.61 16.88 36.99 66.79 16.64 37.18 70.01 16.75 37.27 69.90 15.54 37.05 68.77 17.61 38.45 68.42 18.14 2 0 6.82-999 ?-999 ?-999 ? O1 SO4 B 98 mGLN^C 11 37.22 71.19 17.37 37.09 71.12 18.36 38.89 72.60 16.25 39.22 72.97 15.12 37.42 72.46 16.66 36.95 73.67 17.51 2 0 9.63-999 ?-999 ?-999 ? O3 SO4 G 98 mALA^C 12 39.78 72.32 17.19 39.39 72.07 18.07 41.88 71.25 17.59 41.40 70.74 18.60 41.20 72.40 16.90 41.79 73.75 17.34 2 0 7.61-999 ?-999 ?-999 ? O3 SO4 G 98 mVAL^C 13 42.97 70.78 17.03 43.18 71.14 16.12 45.25 70.08 17.42 45.58 70.63 16.37 43.78 69.80 17.73 43.36 68.33 17.37 3 0 9.70-999 ?-999 ?-999 ? O3 SO4 G 98 mGLU^C 14 46.12 69.73 18.36 45.70 69.46 19.23 48.11 68.33 18.25 47.67 67.57 19.11 47.56 69.75 18.11 48.27 70.76 19.01 2 0 9.98-999 ?-999 ?-999 ? O1 SO4 G 98 mILE^C 15 49.03 67.97 17.36 49.36 68.71 16.77 51.03 66.54 17.31 51.71 67.50 16.91 49.51 66.59 17.30 48.86 65.79 16.10 3 0 13.32-999 ?-999 ?-999 ? O1 SO4 G 98 mTHR^C 16 51.58 65.45 17.80 50.93 64.75 18.11 53.53 64.04 17.20 54.69 63.64 17.42 53.02 65.32 17.86 53.53 65.45 19.32 2 0 15.78-999 ?-999 ?-999 ? O1 SO4 G 98 mLYS^C 17 52.70 63.42 16.37 51.85 63.92 16.17 52.82 61.91 14.32 52.08 62.65 13.68 53.04 62.12 15.82 52.44 60.98 16.67 2 0 18.62-999 ?-999 ?-999 ? O1 SO4 G 98 mLYS^C 18 53.54 60.91 13.80 54.05 60.43 14.51 52.34 60.85 11.56 52.41 61.55 10.54 53.60 60.52 12.39 53.91 59.02 12.29 2 0 20.65-999 ?-999 ?-999 ? O1 SO4 G 98 mGLN^C 19 51.19 60.36 11.99 51.26 59.85 12.86 48.77 60.92 12.11 48.77 60.68 13.32 49.96 60.55 11.24 49.65 59.33 10.37 2 0 19.86-999 ?-999 ?-999 ? O1 SO4 G 98 mVAL^C 20 47.76 61.53 11.48 47.92 61.65 10.50 45.46 61.03 11.73 45.28 60.74 10.55 46.56 61.98 12.14 46.18 63.40 11.72 3 0 17.10-999 ?-999 ?-999 ? O1 SO4 B 98 mTHR^C 21 44.73 60.55 12.72 44.89 61.00 13.60 42.42 60.07 12.86 42.33 61.12 13.51 43.79 59.48 12.56 44.18 58.30 13.50 2 0 15.72-999 ?-999 ?-999 ? O1 SO4 B 98 mVAL^C 22 41.36 59.43 12.40 41.53 58.58 11.91 39.79 60.07 14.13 39.32 61.11 14.64 40.04 60.00 12.63 38.92 59.24 11.88 3 0 13.39-999 ?-999 ?-999 ? O1 SO4 B 98 mGLY^C 23 40.14 58.99 14.84 40.44 58.22 14.29 40.78 60.14 16.97 40.40 60.54 18.08 40.09 58.96 16.30-999.99-999.99-999.99 1 0 11.39-999 ?-999 ?-999 ? O3 SO4 B 98 mASP^C 24 41.79 60.71 16.31 41.95 60.30 15.41 41.91 63.15 16.59 42.46 64.19 16.90 42.57 61.81 16.86 43.96 61.87 16.23 2 0 11.36-999 ?-999 ?-999 ? O1 SO4 B 98 mVAL^C 25 40.72 63.12 16.00 40.30 62.22 15.93 38.64 64.39 15.85 37.99 65.43 15.77 40.14 64.35 15.53 40.53 64.52 14.02 3 0 9.82-999 ?-999 ?-999 ? O1 SO4 B 98 mALA^C 26 38.11 63.24 16.27 38.77 62.51 16.43 36.36 62.05 17.52 37.10 61.10 17.70 36.67 63.10 16.48 35.99 62.74 15.17 2 0 7.58-999 ?-999 ?-999 ? O1 SO4 B 98 mLYS^C 27 35.25 62.26 18.21 34.87 63.17 18.05 33.54 60.57 18.25 32.77 61.21 17.54 34.62 61.29 19.09 33.98 62.06 20.27 2 0 -5.62-999 ?-999 ?-999 ? O2 SO4 B 98s mLEU^C 28 33.47 59.25 18.33 34.09 58.84 18.99 31.62 57.61 18.30 32.05 57.05 19.32 32.53 58.49 17.48 33.30 57.61 16.50 3 0 8.14-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^C 29 30.37 57.47 17.88 30.13 58.03 17.08 28.58 55.82 17.55 28.06 56.40 16.59 29.46 56.56 18.55 28.64 57.30 19.64 2 0 9.41-999 ?-999 ?-999 ? O2 SO4 B 98 mCYH^C 30 28.43 54.53 17.79 28.91 54.21 18.61 27.23 52.40 17.73 28.04 51.81 18.43 27.64 53.66 16.96 28.43 53.30 15.70 2 0 13.13-999 ?-999 ?-999 ? O2 SO4 B 98 mLYS^C 31 25.97 51.99 17.59 25.39 52.61 17.07 26.30 49.47 17.66 26.66 48.58 18.42 25.51 50.72 18.19 24.00 50.57 18.01 2 0 15.91-999 ?-999 ?-999 ? O2 SO4 B 98 mASN^C 32 26.59 49.44 16.36 26.10 50.12 15.81 28.99 48.90 16.09 29.55 49.73 15.38 27.53 48.48 15.81 27.26 48.29 14.30 2 0 18.04-999 ?-999 ?-999 ? O2 SO4 B 98 mLYS^C 33 29.60 48.31 17.11 29.04 47.63 17.58 32.08 48.44 16.40 33.15 49.03 16.51 30.99 48.64 17.47 31.39 47.93 18.77 2 0 16.66-999 ?-999 ?-999 ? O2 SO4 B 98 mASN^C 34 31.81 47.66 15.35 30.88 47.27 15.38 33.16 48.63 13.45 34.33 48.85 13.15 32.78 47.40 14.27 32.28 46.33 13.28 2 0 19.07-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^C 35 32.14 49.38 13.07 31.27 49.09 13.47 33.18 51.60 12.76 34.09 52.08 12.08 32.26 50.53 12.18 30.85 51.04 11.87 3 0 17.61-999 ?-999 ?-999 ? O2 SO4 B 98 mTHR^C 36 32.95 51.95 14.02 32.21 51.45 14.46 35.20 52.56 14.81 36.12 53.33 14.52 33.75 52.99 14.68 33.17 53.39 16.07 2 0 14.21-999 ?-999 ?-999 ? O2 SO4 B 98 mASN^C 37 35.38 51.31 15.24 34.53 50.83 15.47 37.47 50.72 14.07 38.66 51.04 14.06 36.69 50.71 15.38 36.57 49.29 15.93 2 0 16.26-999 ?-999 ?-999 ? O2 SO4 B 98 mARG^C 38 36.80 50.41 12.96 35.86 50.11 13.10 37.71 51.99 11.30 38.80 52.33 10.84 37.44 50.52 11.65 36.65 49.80 10.55 2 0 18.69-999 ?-999 ?-999 ? O2 SO4 B 98 mLEU^C 39 36.74 52.87 11.56 35.95 52.51 12.06 37.85 55.08 11.92 38.67 55.80 11.37 36.87 54.25 11.11 35.52 54.94 11.09 3 0 16.38-999 ?-999 ?-999 ? O2 SO4 B 98 mLYS^C 40 37.74 54.99 13.23 37.05 54.33 13.54 40.08 55.59 13.98 40.85 56.43 14.43 38.56 55.78 14.13 38.09 55.57 15.58 2 0 13.94-999 ?-999 ?-999 ? O2 SO4 B 98 mSER^C 41 40.50 54.53 13.32 39.79 53.92 12.97 42.42 54.59 11.73 43.60 54.46 11.44 41.93 54.31 13.15 42.30 52.90 13.59 2 0 16.94-999 ?-999 ?-999 ? O3 SO4 B 98 mMETC 42 41.51 55.00 10.86 40.59 55.13 11.23 42.72 56.50 9.25 42.56 57.51 9.95 41.88 55.24 9.47 40.62 55.31 8.63 2 0 18.95-999 ?-999 ?-999 ? O1 SO4 B 98 mLYS^C 43 43.63 56.43 8.27 43.65 55.55 7.80 43.72 58.74 7.40 42.74 58.57 6.66 44.51 57.55 7.93 45.53 57.13 6.88 2 0 20.20-999 ?-999 ?-999 ? O1 SO4 B 98 mLEU^C 44 44.19 59.94 7.74 45.08 59.93 8.19 44.28 62.27 6.82 43.88 62.87 5.82 43.44 61.16 7.46 42.80 61.66 8.76 3 0 18.80-999 ?-999 ?-999 ? O1 SO4 B 98 mLEU^C 45 45.44 62.55 7.41 45.72 61.90 8.11 47.63 63.64 7.54 47.91 62.85 8.43 46.21 63.72 7.01 45.52 64.99 7.52 3 0 18.15-999 ?-999 ?-999 ? O1 SO4 G 98 mGLU^C 46 48.49 64.48 6.95 48.04 65.04 6.27 50.54 65.75 6.47 50.10 66.03 5.35 49.93 64.58 7.26 50.66 63.28 6.90 2 0 17.69-999 ?-999 ?-999 ? O1 SO4 G 98 mASP^C 47 51.56 66.41 7.02 51.90 66.01 7.87 53.34 67.40 5.54 54.42 67.05 6.05 52.10 67.62 6.39 52.35 68.73 7.44 2 0 16.40-999 ?-999 ?-999 ? O1 SO4 G 98 mTHR^C 48 53.19 67.62 4.24 52.26 67.87 3.97 54.83 68.90 2.86 55.81 69.01 2.10 54.32 67.52 3.31 53.97 66.62 2.08 2 0 19.29-999 ?-999 ?-999 ? O1 SO4 G 98 mTHR^C 49 54.19 69.96 3.38 53.51 69.71 4.06 54.89 72.21 4.16 54.04 72.82 4.82 54.47 71.34 2.97 53.24 71.99 2.31 2 0 17.52-999 ?-999 ?-999 ? O1 SO4 G 98 mLYS^C 53 52.95 73.79 8.09 53.55 73.06 7.78 50.90 74.33 9.39 50.98 73.22 9.91 52.08 74.87 8.55 51.59 75.70 7.35 2 0 10.62-999 ?-999 ?-999 ? O1 SO4 G 98 mARG^C 54 49.86 75.13 9.53 49.96 76.06 9.18 47.58 74.31 9.16 47.30 75.09 8.27 48.66 74.60 10.16 48.15 75.48 11.27 2 0 -8.06-999 ?-999 ?-999 ? O1 SO4 G 98s mTYR^C 55 47.00 73.14 9.34 47.25 72.72 10.21 44.63 72.47 8.77 44.23 72.92 9.84 46.10 72.54 8.36 46.58 71.15 7.96 3 0 10.17-999 ?-999 ?-999 ? O2 SO4 G 98 mILE^C 56 43.83 71.89 7.90 44.27 71.47 7.11 41.82 70.61 7.57 42.20 70.17 6.49 42.41 71.88 8.13 41.77 73.13 7.51 3 0 10.86-999 ?-999 ?-999 ? O2 SO4 G 98 mVAL^C 57 40.92 70.01 8.34 40.83 70.43 9.24 38.66 69.13 7.95 38.18 69.74 8.92 40.15 68.84 7.90 40.30 67.67 8.86 3 0 13.96-999 ?-999 ?-999 ? O2 SO4 G 98 mSER^C 58 37.94 68.67 6.93 38.49 68.18 6.25 35.83 67.59 7.29 36.32 66.49 7.05 36.51 68.85 6.81 36.12 69.13 5.35 2 0 15.96-999 ?-999 ?-999 ? O2 SO4 G 98 mILE^C 59 34.68 67.75 7.94 34.47 68.70 8.16 33.43 65.88 7.01 33.20 64.65 7.02 33.81 66.63 8.29 32.54 67.16 9.04 3 0 14.68-999 ?-999 ?-999 ? O1 SO4 B 98 mMETC 60 33.41 66.62 5.91 33.74 67.56 6.04 33.82 64.95 4.14 33.33 63.99 3.55 32.95 66.10 4.61 32.85 67.20 3.55 2 0 18.36-999 ?-999 ?-999 ? O1 SO4 B 98 mLYS^C 61 35.10 65.08 4.43 35.33 65.91 4.93 35.84 62.83 4.88 35.92 61.72 4.36 36.09 64.08 4.06 37.51 64.61 4.29 2 0 19.10-999 ?-999 ?-999 ? O1 SO4 B 98 mILE^C 62 35.55 63.01 6.17 35.54 63.96 6.47 33.96 61.20 6.63 33.89 59.98 6.55 35.27 61.88 7.05 35.31 62.30 8.55 3 0 16.47-999 ?-999 ?-999 ? O1 SO4 B 98 mILE^C 63 32.94 61.98 6.33 33.07 62.96 6.51 32.04 60.65 4.47 31.55 59.55 4.22 31.72 61.38 5.78 30.61 62.42 5.58 3 0 17.72-999 ?-999 ?-999 ? O2 SO4 B 98 mGLU^C 64 32.88 61.24 3.64 33.27 62.11 3.94 33.88 59.25 2.61 33.53 58.24 1.99 33.18 60.57 2.37 34.04 61.44 1.46 2 0 21.23-999 ?-999 ?-999 ? O2 SO4 B 98 mMETC 65 34.85 59.25 3.53 35.02 60.15 3.94 34.66 56.97 4.36 34.74 55.83 3.92 35.60 58.05 3.88 36.59 58.33 4.99 2 0 20.62-999 ?-999 ?-999 ? O2 SO4 B 98 mALA^C 66 33.77 57.36 5.27 33.85 58.32 5.52 31.83 55.89 4.78 31.46 54.71 4.85 32.77 56.47 5.84 32.00 57.18 6.90 2 0 19.08-999 ?-999 ?-999 ? O2 SO4 B 98 mASP^C 67 31.46 56.71 3.81 31.81 57.64 3.91 31.36 55.35 1.71 30.75 54.53 1.04 30.62 56.26 2.69 30.04 57.46 1.94 2 0 22.12-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^C 68 32.67 55.50 1.61 33.07 56.19 2.22 33.96 53.42 1.30 34.54 52.58 0.58 33.44 54.70 0.67 34.58 55.52 0.05 2 0 24.55-999 ?-999 ?-999 ? O2 SO4 B 98 mTHR^C 69 33.77 53.26 2.61 33.40 54.06 3.10 32.90 51.15 3.68 32.67 50.08 3.16 34.10 51.98 3.24 35.23 52.03 4.34 2 0 23.54-999 ?-999 ?-999 ? O2 SO4 B 98 mPHE^C 70 32.12 51.63 4.64 32.36 52.54 4.97 29.85 50.97 4.18 29.80 51.90 3.39 31.02 50.83 5.12 30.63 51.29 6.52 3 0 22.58-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^C 71 28.91 50.04 4.23 29.15 49.16 4.65 26.49 50.26 4.71 26.67 49.75 5.82 27.61 50.37 3.69 27.28 49.62 2.42 2 0 24.42-999 ?-999 ?-999 ? O2 SO4 B 98 mASN^C 72 25.33 50.76 4.30 25.31 50.95 3.32 24.55 51.67 6.50 24.11 51.24 7.56 24.20 51.00 5.17 23.36 49.74 5.38 2 0 23.80-999 ?-999 ?-999 ? O2 SO4 B 98 mVAL^C 73 25.34 52.72 6.42 25.68 52.92 5.50 25.17 54.92 7.30 25.59 55.56 6.35 25.67 53.52 7.57 27.19 53.50 7.83 3 0 20.10-999 ?-999 ?-999 ? O2 SO4 B 98 mASP^C 74 24.24 55.39 8.13 23.90 54.71 8.78 24.59 57.57 9.02 24.68 57.22 10.19 23.76 56.76 8.07 22.31 56.81 8.52 2 0 18.94-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^C 75 25.17 58.66 8.56 25.00 58.85 7.59 25.27 60.69 10.01 24.53 61.36 9.30 26.01 59.48 9.45 27.37 59.89 8.79 3 0 15.88-999 ?-999 ?-999 ? O2 SO4 B 98 mGLN^C 76 25.49 60.96 11.29 26.11 60.30 11.72 26.03 62.92 12.62 26.74 62.47 13.53 24.91 62.07 12.01 24.09 61.50 13.14 2 0 13.61-999 ?-999 ?-999 ? O2 SO4 B 98 mASN^C 77 26.20 64.15 12.12 25.55 64.41 11.40 26.85 65.86 13.78 25.93 66.66 13.66 27.24 65.02 12.60 27.73 65.96 11.52 2 0 11.82-999 ?-999 ?-999 ? O2 SO4 B 98 mILE^C 78 27.58 65.73 14.89 28.38 65.13 14.78 28.12 67.58 16.49 27.65 68.54 17.09 27.25 66.41 16.13 27.22 65.41 17.32 3 0 8.99-999 ?-999 ?-999 ? O2 SO4 B 98 mGLY^C 79 29.41 67.51 16.15 29.65 66.69 15.63 30.61 69.50 15.35 29.70 69.76 14.51 30.35 68.56 16.52-999.99-999.99-999.99 1 0 7.81-999 ?-999 ?-999 ? O1 SO4 B 98 mGLU^C 80 31.86 69.95 15.28 32.46 69.59 16.00 32.33 70.28 12.89 32.30 69.07 12.75 32.34 70.88 14.28 33.79 71.25 14.61 2 0 10.11-999 ?-999 ?-999 ? O1 SO4 B 98 mTHR^C 81 32.41 71.14 11.88 32.44 72.09 12.18 33.80 71.04 9.84 34.05 70.71 8.66 32.44 70.74 10.47 31.37 71.49 9.63 2 0 13.46-999 ?-999 ?-999 ? O1 SO4 B 98 mGLU^C 82 34.68 71.69 10.61 34.32 71.91 11.52 36.94 71.96 11.38 36.57 72.41 12.48 36.03 72.06 10.17 36.09 73.48 9.58 2 0 12.55-999 ?-999 ?-999 ? O2 SO4 G 98 mCYH^C 83 38.11 71.36 11.19 38.29 71.04 10.26 40.43 71.59 11.84 40.83 71.35 10.70 39.04 71.20 12.28 39.03 69.77 12.80 2 0 10.76-999 ?-999 ?-999 ? O2 SO4 G 98 mVAL^C 84 41.15 72.19 12.77 40.71 72.22 13.67 43.44 71.82 13.17 43.49 71.74 14.40 42.45 72.74 12.50 42.58 74.17 13.07 3 0 8.05-999 ?-999 ?-999 ? O2 SO4 G 98 mVAL^C 85 44.18 71.09 12.36 43.96 71.18 11.39 46.53 71.00 12.86 46.98 71.42 11.80 45.22 70.22 12.88 45.36 68.94 12.01 3 0 9.80-999 ?-999 ?-999 ? O1 SO4 G 98 mGLU^C 86 47.13 71.21 14.04 46.58 70.91 14.82 49.50 70.85 14.70 49.38 70.29 15.79 48.46 71.83 14.16 48.45 73.09 15.06 2 0 -8.17-999 ?-999 ?-999 ? O1 SO4 G 98s mPHE^C 87 50.53 70.64 13.91 50.53 71.21 13.09 52.65 70.20 15.19 52.81 71.41 15.36 51.58 69.67 14.24 52.23 69.18 12.94 3 0 11.31-999 ?-999 ?-999 ? O1 SO4 G 98 mLYS^C 88 53.33 69.27 15.85 52.86 68.39 15.88 55.31 68.12 16.52 54.64 67.11 16.32 54.64 69.50 16.48 54.51 70.11 17.88 2 0 13.05-999 ?-999 ?-999 ? O1 SO4 G 98 mTHR^C 89 56.61 68.07 16.73 57.05 68.96 16.79 58.40 66.94 17.92 58.64 68.07 18.36 57.31 66.79 16.84 57.88 66.30 15.47 2 0 16.86-999 ?-999 ?-999 ? O1 SO4 G 98 mPRO^C 90 59.03 65.83 18.38 59.74 66.10 19.03 57.56 63.83 18.78 56.72 64.57 19.28 58.80 64.41 18.09 60.07 63.74 18.64 3 0 19.73-999 ?-999 ?-999 ? O1 SO4 G 98 mASN^D -1 17.72 51.09 6.52 18.14 50.77 7.37 18.05 51.51 4.06 18.53 52.56 3.59 17.10 51.57 5.26 16.53 52.99 5.43 2 0 25.51-999 ?-999 ?-999 ? O3 SO4 A 98 mALA^D 0 18.31 50.30 3.56 17.91 49.56 4.11 18.58 50.84 1.11 19.31 51.13 0.15 19.11 50.06 2.34 19.18 48.56 2.02 2 0 27.31-999 ?-999 ?-999 ? O1 SO4 A 98 mMETD 1 17.31 51.20 1.21 16.96 51.15 2.14 16.57 53.13 -0.21 15.69 53.70 -0.85 16.49 51.65 0.09 15.06 51.26 0.44 2 0 24.47-999 ?-999 ?-999 ? O1 SO4 A 98 mSER^D 2 17.64 53.78 0.24 18.40 53.20 0.53 19.05 55.79 0.38 19.79 55.45 1.29 17.65 55.23 0.28 16.83 55.70 1.47 2 0 21.96-999 ?-999 ?-999 ? O1 SO4 A 98 mASP^D 3 19.38 56.66 -0.56 18.66 56.76 -1.25 20.66 58.63 0.32 19.72 59.41 0.32 20.63 57.41 -0.62 20.82 57.89 -2.06 2 0 22.03-999 ?-999 ?-999 ? O1 SO4 A 98 mTHR^D 4 21.74 58.81 1.08 22.42 58.08 1.03 22.73 61.04 1.23 23.84 60.76 0.84 21.87 60.00 1.92 22.52 59.69 3.28 2 0 21.33-999 ?-999 ?-999 ? O1 SO4 A 101 mLEU^D 5 22.22 62.26 1.13 21.32 62.34 1.56 23.24 64.39 1.54 22.37 64.92 2.25 22.86 63.37 0.48 21.91 64.01 -0.54 3 0 19.37-999 ?-999 ?-999 ? O1 SO4 A 101 mTYR^D 6 24.54 64.66 1.65 25.14 64.16 1.03 25.36 66.93 1.96 26.08 66.99 0.95 25.00 65.62 2.63 26.21 65.07 3.39 3 0 19.35-999 ?-999 ?-999 ? O1 SO4 A 101 mILE^D 7 24.87 68.01 2.55 24.38 67.83 3.40 25.71 70.21 3.01 25.26 70.31 4.15 25.03 69.35 1.98 23.66 69.98 1.55 3 0 17.30-999 ?-999 ?-999 ? O1 SO4 A 101 mLYS^D 8 26.81 70.82 2.59 27.11 70.53 1.68 27.63 73.13 2.59 28.54 73.32 1.72 27.51 71.81 3.37 28.89 71.30 3.76 2 0 18.65-999 ?-999 ?-999 ? O1 SO4 A 101 mMETD 9 26.70 74.02 2.90 26.06 73.75 3.61 27.63 76.22 2.86 27.81 76.22 4.09 26.64 75.29 2.23 25.24 75.88 2.31 2 0 16.21-999 ?-999 ?-999 ? O3 SO4 H 98 mASP^D 10 28.29 76.99 2.00 28.15 76.73 1.04 28.37 79.23 3.05 27.21 79.47 2.78 29.14 78.11 2.37 29.77 78.66 1.10 2 0 12.94-999 ?-999 ?-999 ? O3 SO4 H 98 mGLN^D 11 29.04 79.95 3.92 29.94 79.57 4.15 28.36 82.28 3.43 27.32 82.95 3.36 28.51 81.18 4.49 29.47 81.61 5.58 2 0 9.90-999 ?-999 ?-999 ? O3 SO4 H 98 mALA^D 12 29.39 82.43 2.59 30.11 81.75 2.70 30.36 83.13 0.43 31.37 82.44 0.60 29.46 83.50 1.60 29.96 84.80 2.25 2 0 7.89-999 ?-999 ?-999 ? O3 SO4 H 98 mVAL^D 13 29.99 83.62 -0.76 29.13 84.14 -0.73 30.76 84.59 -2.98 29.72 85.17 -3.27 30.78 83.42 -1.99 30.39 82.12 -2.74 3 0 9.66-999 ?-999 ?-999 ? O3 SO4 H 98 mGLU^D 14 31.95 84.94 -3.47 32.72 84.51 -3.01 32.18 85.09 -5.89 32.97 84.15 -6.00 32.11 85.87 -4.59 33.40 86.64 -4.43 2 0 9.42-999 ?-999 ?-999 ? O1 SO4 H 98 mILE^D 15 31.35 85.44 -6.87 30.70 86.17 -6.65 31.41 85.72 -9.35 30.69 86.73 -9.35 31.44 84.76 -8.17 30.41 83.61 -8.36 3 0 12.82-999 ?-999 ?-999 ? O1 SO4 H 98 mTHR^D 16 32.20 85.39 -10.36 32.74 84.57 -10.21 31.51 85.41 -12.65 32.10 84.79 -13.52 32.28 86.17 -11.58 33.76 86.44 -12.00 2 0 14.26-999 ?-999 ?-999 ? O2 SO4 D 98 mLYS^D 17 30.19 85.46 -12.59 29.82 86.01 -11.84 27.94 85.20 -13.52 27.44 85.61 -12.51 29.39 84.76 -13.56 29.51 83.25 -13.35 2 0 14.93-999 ?-999 ?-999 ? O2 SO4 D 98 mLYS^D 18 27.27 85.14 -14.65 27.81 84.76 -15.40 24.98 84.80 -13.82 24.19 85.38 -13.06 25.88 85.58 -14.78 25.38 85.40 -16.22 2 0 14.34-999 ?-999 ?-999 ? O2 SO4 D 98 mGLN^D 19 25.11 83.48 -13.86 25.86 83.15 -14.43 25.03 81.82 -12.06 26.26 81.69 -12.15 24.24 82.61 -13.11 23.40 81.74 -14.07 2 0 15.17-999 ?-999 ?-999 ? O2 SO4 D 98 mVAL^D 20 24.32 81.30 -11.07 23.33 81.40 -11.17 24.33 79.28 -9.78 23.11 79.16 -9.81 24.94 80.65 -9.94 24.67 81.47 -8.67 3 0 15.29-999 ?-999 ?-999 ? O2 SO4 D 98 mTHR^D 21 25.18 78.26 -9.63 26.14 78.53 -9.69 24.98 76.42 -7.99 25.77 77.02 -7.24 24.73 76.89 -9.41 25.41 75.85 -10.34 2 0 18.62-999 ?-999 ?-999 ? O2 SO4 D 98 mVAL^D 22 24.31 75.33 -7.64 23.72 74.96 -8.37 25.91 74.52 -5.97 26.36 74.85 -4.84 24.42 74.76 -6.32 23.57 73.47 -6.18 3 0 17.08-999 ?-999 ?-999 ? O1 SO4 A 101 mGLY^D 23 26.67 74.02 -6.94 26.18 73.89 -7.81 28.91 74.90 -6.34 29.80 74.78 -5.46 28.08 73.70 -6.76-999.99-999.99-999.99 1 0 20.53-999 ?-999 ?-999 ? O3 SO4 H 98 mASP^D 24 28.63 76.06 -6.95 27.99 75.96 -7.72 29.05 77.58 -5.03 29.95 78.07 -4.35 29.19 77.35 -6.55 28.51 78.50 -7.32 2 0 17.29-999 ?-999 ?-999 ? O1 SO4 H 98 mVAL^D 25 27.93 77.15 -4.49 27.41 76.50 -5.04 27.68 76.61 -2.04 27.54 76.96 -0.85 27.51 77.62 -3.19 26.06 78.09 -3.31 3 0 15.51-999 ?-999 ?-999 ? O2 SO4 H 98 mALA^D 26 27.95 75.35 -2.38 28.21 75.22 -3.33 28.72 73.11 -1.82 28.84 72.85 -3.01 27.86 74.28 -1.39 26.36 73.82 -1.21 2 0 17.72-999 ?-999 ?-999 ? O3 SO4 H 98 mLYS^D 27 29.33 72.45 -0.85 29.35 72.93 0.03 28.85 70.06 -0.89 27.94 70.18 -0.08 29.93 71.13 -1.04 31.04 70.89 -0.03 2 0 20.37-999 ?-999 ?-999 ? O3 SO4 H 98 mLEU^D 28 28.97 69.00 -1.66 29.78 69.03 -2.25 28.73 66.57 -1.43 29.92 66.45 -1.71 28.01 67.89 -1.65 27.31 67.86 -2.98 3 0 20.95-999 ?-999 ?-999 ? O1 SO4 A 101 mGLN^D 29 28.03 65.60 -0.85 27.13 65.90 -0.52 27.35 63.29 -0.75 26.30 63.52 -0.12 28.53 64.25 -0.71 29.35 64.07 0.58 2 0 23.15-999 ?-999 ?-999 ? O1 SO4 A 101 mCYH^D 30 27.55 62.24 -1.54 28.44 62.26 -1.99 27.25 59.93 -2.33 28.08 60.04 -3.24 26.58 61.15 -1.72 25.40 61.59 -2.60 2 0 23.79-999 ?-999 ?-999 ? O1 SO4 A 101 mLYS^D 31 26.90 58.75 -1.84 26.31 58.80 -1.03 26.87 57.49 -3.88 27.64 57.12 -4.77 27.35 57.51 -2.44 26.78 56.30 -1.73 2 0 27.01-999 ?-999 ?-999 ? O1 SO4 A 98 mASN^D 32 25.60 57.86 -4.12 25.06 58.11 -3.32 25.62 59.11 -6.22 25.03 60.18 -6.14 25.11 57.87 -5.49 23.59 57.75 -5.56 2 0 25.33-999 ?-999 ?-999 ? O1 SO4 A 98 mLYS^D 33 26.74 58.96 -6.93 27.07 58.02 -6.95 26.50 60.81 -8.62 26.72 61.97 -8.92 27.39 60.09 -7.61 28.71 59.64 -8.27 2 0 26.33-999 ?-999 ?-999 ? O1 SO4 A 98 mASN^D 34 25.48 60.12 -9.11 25.35 59.20 -8.74 23.84 61.88 -9.57 23.67 62.87 -10.25 24.62 60.72 -10.11 23.73 59.66 -10.72 2 0 24.52-999 ?-999 ?-999 ? O1 SO4 A 98 mILE^D 35 23.43 61.77 -8.31 23.75 60.95 -7.85 23.38 64.04 -7.41 22.88 65.14 -7.71 22.60 62.77 -7.68 22.04 62.24 -6.37 3 0 21.06-999 ?-999 ?-999 ? O1 SO4 A 98 mTHR^D 36 24.58 63.91 -6.85 24.83 62.97 -6.60 25.99 65.61 -7.95 26.07 66.84 -8.10 25.44 65.07 -6.63 26.55 64.86 -5.58 2 0 21.84-999 ?-999 ?-999 ? O1 SO4 A 101 mASN^D 37 26.30 64.75 -8.91 26.33 63.79 -8.64 25.44 66.12 -10.86 25.72 67.13 -11.50 26.57 65.25 -10.27 26.87 64.11 -11.26 2 0 24.20-999 ?-999 ?-999 ? O1 SO4 A 101 mARG^D 38 24.17 65.74 -10.68 24.07 64.91 -10.13 22.70 67.77 -10.46 22.53 68.85 -11.03 23.05 66.50 -11.25 21.81 65.62 -11.38 2 0 21.23-999 ?-999 ?-999 ? O1 SO4 A 98 mLEU^D 39 22.58 67.63 -9.15 22.73 66.70 -8.81 23.31 69.89 -8.34 22.96 71.06 -8.35 22.27 68.78 -8.29 22.08 68.32 -6.85 3 0 18.45-999 ?-999 ?-999 ? O1 SO4 A 101 mLYS^D 40 24.58 69.49 -8.35 24.67 68.50 -8.43 25.67 71.46 -9.36 26.13 72.59 -9.19 25.73 70.39 -8.26 27.00 69.55 -8.41 2 0 20.30-999 ?-999 ?-999 ? O1 SO4 A 101 mSER^D 41 25.08 71.07 -10.48 24.67 70.16 -10.45 23.77 72.74 -11.83 23.76 73.69 -12.61 25.05 71.93 -11.64 25.36 71.09 -12.88 2 0 21.27-999 ?-999 ?-999 ? O1 SO4 A 101 mMETD 42 22.70 72.39 -11.14 22.85 71.62 -10.52 21.47 74.59 -10.99 22.22 75.04 -10.11 21.42 73.09 -11.29 20.36 72.42 -10.44 2 0 18.27-999 ?-999 ?-999 ? O1 SO4 A 101 mLYS^D 43 20.67 75.35 -11.75 20.13 74.82 -12.41 20.00 77.18 -10.28 19.08 76.52 -9.80 20.60 76.81 -11.62 19.76 77.45 -12.72 2 0 17.45-999 ?-999 ?-999 ? O1 SO4 A 101 mLEU^D 44 20.51 78.26 -9.71 21.25 78.69 -10.23 19.54 80.19 -8.47 18.63 80.56 -7.73 20.03 78.75 -8.43 21.18 78.65 -7.42 3 0 14.70-999 ?-999 ?-999 ? O1 SO4 A 101 mLEU^D 45 20.13 81.00 -9.35 20.53 80.54 -10.14 20.86 83.09 -10.31 21.82 82.54 -10.84 20.16 82.43 -9.15 21.02 82.69 -7.91 3 0 13.79-999 ?-999 ?-999 ? O2 SO4 D 98 mGLU^D 46 20.41 84.27 -10.68 19.59 84.58 -10.21 21.30 86.51 -11.33 20.62 87.00 -10.41 21.11 85.04 -11.72 20.42 84.89 -13.09 2 0 12.69-999 ?-999 ?-999 ? O2 SO4 D 98 mASP^D 47 22.23 87.19 -11.99 22.77 86.64 -12.62 21.31 89.36 -12.54 21.58 90.13 -13.47 22.41 88.63 -11.78 23.80 89.09 -12.26 2 0 10.03-999 ?-999 ?-999 ? O2 SO4 D 98 mTHR^D 48 20.06 89.10 -12.15 20.00 88.50 -11.35 18.99 91.16 -12.79 19.08 91.83 -13.82 18.90 89.65 -12.84 17.57 89.21 -12.19 2 0 11.37-999 ?-999 ?-999 ? O2 SO4 D 98 mTHR^D 49 19.00 91.68 -11.57 18.93 91.02 -10.83 20.57 93.56 -11.42 21.38 93.20 -10.56 19.11 93.12 -11.36 18.45 93.55 -10.02 2 0 8.94-999 ?-999 ?-999 ? O4 SO4 D 98 mLYS^D 50 20.90 94.33 -12.45 20.18 94.42 -13.14 22.38 96.16 -11.56 23.50 96.57 -11.27 22.21 94.98 -12.56 22.50 95.42 -14.01 2 0 8.83-999 ?-999 ?-999 ? O2 SO4 D 98 mGLY^D 51 21.26 96.68 -11.04 20.42 96.37 -11.48 21.38 96.97 -8.54 20.94 97.56 -7.54 21.30 97.63 -9.91-999.99-999.99-999.99 1 0 6.53-999 ?-999 ?-999 ? O4 SO4 D 98 mLYS^D 52 21.95 95.75 -8.48 22.30 95.44 -9.36 23.08 93.79 -7.31 23.02 92.92 -8.19 22.05 94.95 -7.25 20.68 94.39 -6.85 2 0 -3.81-999 ?-999 ?-999 ? O2 SO4 D 98s mLYS^D 53 23.98 93.78 -6.32 23.75 94.41 -5.58 25.08 91.70 -5.38 25.68 90.65 -5.65 25.17 92.93 -6.31 26.37 93.80 -5.93 2 0 -3.28-999 ?-999 ?-999 ? O2 SO4 D 98s mARG^D 54 24.32 91.83 -4.29 23.78 92.68 -4.25 22.95 90.15 -3.12 21.95 90.82 -2.91 24.30 90.82 -3.24 24.68 91.43 -1.90 2 0 3.91-999 ?-999 ?-999 ? O2 SO4 D 98s mTYR^D 55 22.94 88.83 -3.24 23.84 88.44 -3.43 22.00 87.01 -2.02 23.15 86.83 -1.57 21.74 88.03 -3.10 21.44 87.29 -4.40 3 0 6.63-999 ?-999 ?-999 ? O3 SO4 D 98 mILE^D 56 20.95 86.31 -1.64 20.11 86.52 -2.14 20.23 84.05 -0.94 19.16 84.11 -1.57 21.02 85.32 -0.58 20.54 85.92 0.77 3 0 9.43-999 ?-999 ?-999 ? O3 SO4 D 98 mVAL^D 57 20.79 82.90 -0.55 21.65 83.00 -0.05 20.04 80.87 0.47 21.00 80.71 1.23 20.19 81.62 -0.84 21.08 80.77 -1.80 3 0 11.49-999 ?-999 ?-999 ? O1 SO4 A 101 mSER^D 58 18.82 80.41 0.73 18.13 80.68 0.05 18.90 78.14 1.62 18.89 77.72 0.47 18.53 79.58 1.89 17.05 79.64 2.19 2 0 8.93-999 ?-999 ?-999 ? O1 SO4 A 101 mILE^D 59 19.20 77.38 2.66 19.28 77.84 3.54 18.11 75.27 2.04 18.14 74.27 1.35 19.40 75.96 2.45 20.02 75.24 3.67 3 0 9.72-999 ?-999 ?-999 ? O1 SO4 A 101 mMETD 60 16.98 75.84 2.46 17.12 76.65 3.03 15.41 75.29 0.60 14.59 74.51 0.12 15.66 75.30 2.10 14.52 76.08 2.78 2 0 6.27-999 ?-999 ?-999 ? O1 SO4 A 101 mLYS^D 61 16.07 76.18 -0.16 16.70 76.78 0.33 16.50 74.99 -2.20 15.91 74.26 -2.97 15.82 76.20 -1.61 16.32 77.49 -2.29 2 0 7.18-999 ?-999 ?-999 ? O1 SO4 A 101 mILE^D 62 17.77 74.78 -1.82 18.17 75.48 -1.24 17.76 72.29 -1.78 17.50 71.38 -2.56 18.46 73.58 -2.26 19.88 73.57 -1.78 3 0 10.47-999 ?-999 ?-999 ? O1 SO4 A 101 mILE^D 63 17.45 72.20 -0.50 17.81 72.93 0.08 15.38 70.87 -0.87 15.12 69.76 -1.30 16.63 71.09 -0.01 16.33 71.22 1.48 3 0 9.66-999 ?-999 ?-999 ? O1 SO4 A 101 mGLU^D 64 14.65 71.93 -1.18 15.00 72.80 -0.85 13.70 71.28 -3.41 12.98 70.44 -3.94 13.42 71.75 -1.97 12.50 72.99 -1.96 2 0 7.98-999 ?-999 ?-999 ? O1 SO4 A 101 mMETD 65 14.76 71.82 -4.02 15.22 72.53 -3.47 15.59 69.93 -5.40 15.18 69.21 -6.30 15.21 71.41 -5.36 16.41 72.21 -5.82 2 0 10.60-999 ?-999 ?-999 ? O1 SO4 A 98 mALA^D 66 16.39 69.47 -4.43 16.71 70.16 -3.79 15.47 67.19 -4.19 15.23 66.25 -4.95 16.72 68.04 -4.36 17.72 67.76 -3.23 2 0 12.74-999 ?-999 ?-999 ? O1 SO4 A 98 mASP^D 67 14.67 67.55 -3.18 14.97 68.34 -2.66 12.52 66.73 -4.09 11.78 65.77 -4.20 13.44 66.81 -2.89 12.67 67.39 -1.70 2 0 10.42-999 ?-999 ?-999 ? O1 SO4 A 98 mGLN^D 68 12.54 67.72 -4.96 13.21 68.44 -4.78 12.17 66.86 -7.23 11.41 66.25 -7.96 11.62 67.71 -6.09 11.25 69.14 -6.54 2 0 9.59-999 ?-999 ?-999 ? O1 SO4 A 98 mTHR^D 69 13.49 66.80 -7.37 14.03 67.23 -6.64 14.51 64.66 -8.33 14.65 63.90 -9.27 14.05 66.14 -8.55 15.15 67.01 -9.21 2 0 13.30-999 ?-999 ?-999 ? O1 SO4 A 98 mPHE^D 70 14.73 64.26 -7.08 14.52 64.94 -6.38 14.30 62.13 -5.98 13.59 62.67 -5.14 15.25 62.93 -6.80 16.56 63.03 -6.05 3 0 15.30-999 ?-999 ?-999 ? O1 SO4 A 98 mGLN^D 71 14.28 60.84 -6.21 14.81 60.52 -7.00 14.44 59.22 -4.42 15.63 59.12 -4.69 13.50 59.99 -5.33 12.58 59.06 -6.12 2 0 16.15-999 ?-999 ?-999 ? O1 SO4 A 98 mASN^D 72 13.91 58.73 -3.32 12.97 59.02 -3.15 15.95 58.43 -1.96 16.99 57.75 -1.89 14.65 57.83 -2.44 14.86 56.46 -3.12 2 0 18.13-999 ?-999 ?-999 ? O1 SO4 A 98 mVAL^D 73 15.88 59.70 -1.61 14.96 60.09 -1.74 16.63 61.16 0.25 15.66 61.88 0.32 17.00 60.47 -1.08 17.43 61.53 -2.10 3 0 17.32-999 ?-999 ?-999 ? O1 SO4 A 98 mASP^D 74 17.39 60.90 1.30 17.99 60.11 1.18 18.37 62.84 2.38 19.47 62.65 1.80 17.35 61.71 2.50 17.76 60.86 3.69 2 0 16.97-999 ?-999 ?-999 ? O3 SO4 A 98 mILE^D 75 18.04 64.01 2.92 17.10 64.07 3.27 19.41 65.42 4.38 18.58 65.58 5.28 19.00 65.08 2.97 18.47 66.33 2.29 3 0 15.55-999 ?-999 ?-999 ? O1 SO4 A 101 mGLN^D 76 20.71 65.54 4.55 21.24 65.42 3.72 22.08 67.13 5.62 23.07 67.15 4.90 21.31 65.83 5.83 22.28 64.69 6.19 2 0 16.87-999 ?-999 ?-999 ? O1 SO4 A 101 mASN^D 77 21.60 68.21 6.23 20.72 68.07 6.69 23.47 69.43 7.18 23.35 68.95 8.30 22.31 69.46 6.22 21.40 70.62 6.61 2 0 15.46-999 ?-999 ?-999 ? O1 SO4 A 101 mILE^D 78 24.61 69.96 6.74 24.57 70.40 5.84 26.35 71.29 7.76 26.90 71.56 8.81 25.80 69.89 7.52 26.84 68.98 6.82 3 0 17.88-999 ?-999 ?-999 ? O1 SO4 B 98 mGLY^D 79 26.22 72.17 6.76 25.69 71.84 5.98 25.85 74.56 7.28 24.97 74.35 8.10 26.82 73.49 6.86-999.99-999.99-999.99 1 0 17.96-999 ?-999 ?-999 ? O3 SO4 H 98 mGLU^D 80 26.00 75.73 6.69 26.76 75.76 6.04 23.73 76.69 6.42 23.46 75.79 5.61 25.14 76.86 6.97 25.75 78.11 6.34 2 0 15.32-999 ?-999 ?-999 ? O3 SO4 H 98 mTHR^D 81 22.86 77.62 6.81 23.22 78.33 7.41 21.18 78.73 5.41 20.14 78.68 4.71 21.50 77.60 6.38 20.58 77.66 7.59 2 0 12.43-999 ?-999 ?-999 ? O1 SO4 A 101 mGLU^D 82 22.07 79.72 5.37 22.79 79.58 6.05 23.40 81.15 3.80 24.46 81.07 4.47 22.03 80.89 4.45 21.58 82.15 5.16 2 0 12.63-999 ?-999 ?-999 ? O2 SO4 H 98 mCYH^D 83 23.39 81.45 2.50 22.49 81.36 2.06 24.40 83.22 1.15 23.48 83.42 0.37 24.59 81.86 1.79 24.97 80.87 0.68 2 0 10.68-999 ?-999 ?-999 ? O2 SO4 H 98 mVAL^D 84 25.31 84.13 1.48 25.91 83.85 2.24 26.18 85.23 -0.49 27.33 84.77 -0.49 25.43 85.42 0.80 26.24 86.46 1.61 3 0 7.50-999 ?-999 ?-999 ? O2 SO4 H 98 mVAL^D 85 25.55 85.58 -1.60 24.59 85.84 -1.49 26.40 87.01 -3.34 25.42 87.72 -3.42 26.27 85.59 -2.85 25.52 84.77 -3.90 3 0 9.11-999 ?-999 ?-999 ? O2 SO4 H 98 mGLU^D 86 27.62 87.43 -3.64 28.36 86.84 -3.31 28.58 88.48 -5.72 29.57 87.76 -5.79 27.82 88.67 -4.42 28.43 89.83 -3.61 2 0 7.23-999 ?-999 ?-999 ? O2 SO4 D 98 mPHE^D 87 28.06 89.14 -6.74 27.25 89.68 -6.51 29.61 90.24 -8.22 29.57 91.18 -7.43 28.61 89.10 -8.08 27.50 89.28 -9.11 3 0 8.47-999 ?-999 ?-999 ? O2 SO4 D 98 mLYS^D 88 30.51 90.12 -9.19 30.50 89.20 -9.59 32.41 90.64 -10.68 32.38 89.44 -10.95 31.41 91.20 -9.65 32.13 91.91 -8.49 2 0 10.17-999 ?-999 ?-999 ? O2 SO4 D 98 mTHR^D 89 33.26 91.50 -11.24 33.18 92.44 -10.91 35.54 91.92 -12.38 35.54 92.97 -13.03 34.24 91.08 -12.27 33.60 90.97 -13.70 2 0 13.88-999 ?-999 ?-999 ? O2 SO4 D 98 mPRO^D 90 36.65 91.46 -11.76 36.49 90.70 -11.12 38.42 91.87 -13.47 38.30 92.79 -14.26 37.99 92.04 -12.02 38.92 91.24 -11.10 3 0 16.07-999 ?-999 ?-999 ? O1 SO4 H 98 mASN^E -1 38.30 107.15 26.70 38.74 107.76 26.05 38.61 105.30 28.46 38.19 104.37 29.14 37.64 106.23 27.69 36.52 105.42 27.01 2 0 15.53-999 ?-999 ?-999 ? O1 SO4 H 99 mALA^E 0 39.91 105.58 28.38 40.10 106.38 27.81 40.82 104.75 30.60 41.11 103.74 31.23 40.94 104.77 29.06 42.36 105.24 28.65 2 0 18.92-999 ?-999 ?-999 ? O1 SO4 H 99 mMETE 1 40.39 105.87 31.17 40.20 106.60 30.52 38.93 105.36 33.13 38.56 105.54 34.29 40.20 106.03 32.62 40.21 107.50 32.99 2 0 20.66-999 ?-999 ?-999 ? O1 SO4 H 99 mSER^E 2 38.28 104.58 32.28 38.67 104.53 31.36 37.34 102.40 33.14 38.25 101.71 32.69 37.10 103.86 32.70 36.05 103.90 31.59 2 0 20.06-999 ?-999 ?-999 ? O3 SO4 H 99 mASP^E 3 36.50 101.96 34.06 35.99 102.68 34.53 35.63 99.92 33.17 34.76 100.51 32.54 36.33 100.57 34.36 35.41 100.43 35.58 2 0 19.93-999 ?-999 ?-999 ? O4 SO4 F 98 mTHR^E 4 36.03 98.70 32.86 36.84 98.39 33.35 34.54 96.88 32.72 35.03 96.32 33.70 35.34 97.89 31.90 36.33 97.20 30.90 2 0 17.24-999 ?-999 ?-999 ? O4 SO4 F 98 mLEU^E 5 33.30 96.68 32.35 32.98 97.26 31.61 32.26 94.59 31.92 31.67 94.84 30.85 32.49 95.68 32.98 31.17 96.31 33.45 3 0 14.64-999 ?-999 ?-999 ? O4 SO4 F 98 mTYR^E 6 32.75 93.40 32.23 33.24 93.37 33.11 31.35 91.52 31.77 31.13 91.29 32.97 32.60 92.24 31.38 33.79 91.31 31.55 3 0 11.48-999 ?-999 ?-999 ? O4 SO4 F 98 mILE^E 7 30.53 91.18 30.78 30.85 91.44 29.87 29.26 89.17 30.25 29.40 89.14 29.04 29.28 90.48 31.01 28.02 91.34 30.62 3 0 10.21-999 ?-999 ?-999 ? O1 SO4 F 98 mLYS^E 8 29.06 88.07 30.97 29.06 88.21 31.96 27.45 86.23 30.66 27.26 85.53 31.66 28.85 86.78 30.32 29.95 85.79 30.73 2 0 -6.94-999 ?-999 ?-999 ? O1 SO4 F 98s mMETE 9 26.49 86.55 29.82 26.80 87.11 29.05 24.86 84.64 29.70 25.41 84.10 28.76 25.10 86.12 30.01 24.13 86.99 29.20 2 0 8.12-999 ?-999 ?-999 ? O1 SO4 F 98 mASP^E 10 24.05 84.01 30.53 23.79 84.56 31.33 22.64 82.59 29.07 21.95 83.57 28.72 23.57 82.66 30.28 22.81 82.11 31.51 2 0 7.44-999 ?-999 ?-999 ? O1 SO4 F 98 mGLN^E 11 22.64 81.42 28.47 23.32 80.79 28.84 20.31 80.78 27.88 19.35 81.11 27.20 21.74 81.06 27.39 22.31 79.81 26.72 2 0 9.98-999 ?-999 ?-999 ? O3 SO4 A 100 mALA^E 12 20.17 80.14 29.03 21.04 79.96 29.49 19.00 79.51 31.04 20.06 79.10 31.52 18.87 79.75 29.56 18.33 78.46 28.88 2 0 7.77-999 ?-999 ?-999 ? O3 SO4 A 100 mVAL^E 13 17.92 79.73 31.75 17.09 79.87 31.21 16.55 79.31 33.64 15.53 79.63 33.01 17.94 79.75 33.19 18.38 81.19 33.63 3 0 9.57-999 ?-999 ?-999 ? O3 SO4 A 100 mGLU^E 14 16.50 78.53 34.71 17.38 78.28 35.12 15.02 78.69 36.58 15.93 78.65 37.41 15.22 78.09 35.20 15.15 76.57 35.20 2 0 9.53-999 ?-999 ?-999 ? O2 SO4 A 100 mILE^E 15 13.85 79.28 36.81 13.14 79.10 36.14 12.44 79.71 38.77 11.36 79.55 38.18 13.68 80.11 37.99 13.68 81.62 37.60 3 0 12.47-999 ?-999 ?-999 ? O2 SO4 A 100 mTHR^E 16 12.61 79.52 40.08 13.57 79.56 40.36 10.82 80.54 41.52 9.60 80.59 41.57 11.49 79.27 41.03 11.90 78.43 42.27 2 0 13.86-999 ?-999 ?-999 ? O4 SO4 E 99 mLYS^E 17 11.63 81.55 41.88 12.59 81.30 41.86 10.38 83.58 41.12 10.25 83.03 40.03 11.16 82.90 42.25 12.35 83.78 42.66 2 0 14.41-999 ?-999 ?-999 ? O3 SO4 E 98 mLYS^E 18 9.85 84.78 41.39 10.09 85.12 42.30 9.72 86.70 39.88 9.22 87.41 39.01 9.00 85.50 40.44 7.70 85.97 41.10 2 0 12.41-999 ?-999 ?-999 ? O1 SO4 E 101 mGLN^E 19 10.92 86.92 40.41 11.18 86.22 41.08 13.12 87.45 39.70 13.51 86.39 40.21 11.77 88.04 40.08 11.89 88.93 41.31 2 0 9.75-999 ?-999 ?-999 ? O3 SO4 E 98 mVAL^E 20 13.84 88.10 38.79 13.41 88.93 38.44 16.05 88.79 38.41 15.74 89.85 37.86 15.13 87.60 38.38 15.08 86.94 36.97 3 0 9.56-999 ?-999 ?-999 ? O3 SO4 E 98 mTHR^E 21 17.18 88.61 39.09 17.28 87.71 39.52 19.15 89.46 38.03 19.10 88.43 37.34 18.17 89.66 39.17 18.94 89.64 40.51 2 0 7.41-999 ?-999 ?-999 ? O3 SO4 E 98 mVAL^E 22 20.01 90.45 37.84 19.86 91.23 38.45 22.00 89.21 37.07 22.25 88.44 36.15 21.07 90.40 36.84 21.85 91.74 36.79 3 0 8.82-999 ?-999 ?-999 ? O2 SO4 E 98 mGLY^E 23 22.49 89.04 38.30 22.21 89.73 38.96 22.72 86.51 38.51 23.40 85.51 38.58 23.36 87.90 38.60-999.99-999.99-999.99 1 0 11.21-999 ?-999 ?-999 ? O2 SO4 F 98 mASP^E 24 21.40 86.43 38.36 20.91 87.30 38.44 20.94 84.82 36.62 20.75 83.70 36.18 20.79 85.14 38.11 19.30 85.20 38.42 2 0 11.40-999 ?-999 ?-999 ? O2 SO4 F 98 mVAL^E 25 21.27 85.81 35.83 21.57 86.66 36.26 22.55 85.72 33.77 22.72 85.32 32.61 21.17 85.60 34.42 20.08 86.54 33.88 3 0 10.41-999 ?-999 ?-999 ? O1 SO4 F 98 mALA^E 26 23.54 86.23 34.52 23.30 86.39 35.47 25.98 86.54 34.96 25.82 87.02 36.05 24.86 86.50 33.95 24.84 87.81 33.16 2 0 8.04-999 ?-999 ?-999 ? O1 SO4 F 98 mLYS^E 27 27.12 86.03 34.59 27.07 85.48 33.75 28.82 87.62 35.00 28.67 88.02 33.86 28.34 86.25 35.36 29.40 85.21 35.00 2 0 6.46-999 ?-999 ?-999 ? O1 SO4 F 98 mLEU^E 28 29.39 88.33 35.97 29.38 87.87 36.86 31.45 89.75 36.17 31.85 89.11 37.10 29.99 89.66 35.73 29.22 90.71 36.52 3 0 8.99-999 ?-999 ?-999 ? O4 SO4 F 98 mGLN^E 29 32.24 90.60 35.53 31.84 91.02 34.72 33.98 92.31 35.84 33.80 92.89 34.75 33.60 90.85 36.02 34.62 89.98 35.29 2 0 10.05-999 ?-999 ?-999 ? O4 SO4 F 98 mCYH^E 30 34.52 92.89 36.92 34.56 92.30 37.72 36.10 94.38 37.99 35.87 94.05 39.15 35.02 94.24 36.93 33.88 95.21 37.25 2 0 13.76-999 ?-999 ?-999 ? O4 SO4 F 98 mLYS^E 31 37.27 94.88 37.59 37.33 95.03 36.60 37.88 96.00 39.73 38.38 95.84 40.86 38.37 95.16 38.53 39.46 95.93 37.82 2 0 16.02-999 ?-999 ?-999 ? O4 SO4 F 98 mASN^E 32 36.89 96.87 39.48 36.63 96.91 38.51 34.97 96.98 40.99 33.93 97.00 40.32 36.25 97.68 40.51 35.98 99.11 40.00 2 0 18.26-999 ?-999 ?-999 ? O4 SO4 F 98 mLYS^E 33 35.09 96.37 42.16 35.96 96.55 42.62 32.80 96.26 43.11 31.72 95.66 43.24 34.06 95.52 42.73 34.61 94.71 43.91 2 0 16.74-999 ?-999 ?-999 ? O1 SO4 E 98 mASN^E 34 32.90 97.57 43.23 33.82 97.95 43.11 30.66 98.17 42.47 29.47 98.11 42.78 31.73 98.35 43.54 32.09 99.82 43.74 2 0 14.21-999 ?-999 ?-999 ? O1 SO4 E 98 mILE^E 35 31.11 98.05 41.23 32.10 97.92 41.16 29.43 96.84 39.94 28.23 96.87 39.64 30.23 98.11 40.09 31.02 98.54 38.84 3 0 12.85-999 ?-999 ?-999 ? O1 SO4 E 98 mTHR^E 36 30.08 95.71 40.19 31.03 95.84 40.48 28.66 94.15 41.34 27.59 93.54 41.30 29.44 94.42 40.07 30.49 93.36 39.88 2 0 12.72-999 ?-999 ?-999 ? O1 SO4 E 98 mASN^E 37 29.17 94.62 42.46 30.07 95.05 42.38 27.03 95.08 43.57 26.05 94.49 44.03 28.44 94.49 43.70 29.19 95.14 44.87 2 0 11.63-999 ?-999 ?-999 ? O1 SO4 E 98 mARG^E 38 26.94 96.24 42.93 27.79 96.61 42.55 24.88 96.21 41.69 23.72 95.87 41.86 25.66 96.89 42.82 25.83 98.41 42.66 2 0 8.25-999 ?-999 ?-999 ? O1 SO4 E 98 mLEU^E 39 25.51 95.96 40.56 26.50 96.11 40.55 24.12 94.12 39.66 22.90 93.94 39.47 24.74 95.50 39.44 25.53 95.55 38.15 3 0 8.06-999 ?-999 ?-999 ? O2 SO4 E 98 mLYS^E 40 24.97 93.17 40.09 25.91 93.50 40.15 23.20 91.69 41.09 22.43 90.73 40.84 24.58 91.80 40.42 25.62 91.26 41.40 2 0 9.29-999 ?-999 ?-999 ? O3 SO4 E 98 mSER^E 41 22.91 92.67 41.95 23.58 93.42 41.91 20.46 93.14 42.23 19.40 92.80 42.74 21.76 92.69 42.85 22.03 93.64 44.02 2 0 6.27-999 ?-999 ?-999 ? O3 SO4 E 98 mMETE 42 20.54 93.93 41.17 21.46 94.02 40.79 18.38 93.66 39.95 18.76 92.79 39.18 19.37 94.60 40.63 19.80 95.72 39.68 2 0 -3.56-999 ?-999 ?-999 ? O3 SO4 E 98s mLYS^E 43 17.10 93.85 40.27 16.99 94.45 41.07 15.99 93.49 38.05 16.17 94.62 37.58 15.97 93.25 39.56 14.66 93.82 40.11 2 0 -4.04-999 ?-999 ?-999 ? O3 SO4 E 98s mLEU^E 44 15.75 92.44 37.28 15.52 91.60 37.77 14.51 92.24 35.14 14.19 92.86 34.12 15.83 92.55 35.84 16.96 91.66 35.29 3 0 6.63-999 ?-999 ?-999 ? O2 SO4 E 98 mLEU^E 45 13.75 91.29 35.70 14.13 90.92 36.55 11.62 90.25 36.19 12.11 89.52 37.06 12.49 90.84 35.11 12.73 89.75 34.05 3 0 8.60-999 ?-999 ?-999 ? O3 SO4 E 100 mGLU^E 46 10.34 90.55 36.15 10.06 91.27 35.52 8.49 88.99 36.17 8.30 89.25 34.99 9.45 89.83 37.01 8.72 90.79 37.94 2 0 9.73-999 ?-999 ?-999 ? O3 SO4 E 100 mASP^E 47 7.91 87.96 36.78 8.18 87.81 37.73 5.59 87.74 36.34 4.92 87.43 37.34 6.96 87.15 36.09 7.01 85.70 36.58 2 0 9.02-999 ?-999 ?-999 ? O3 SO4 E 100 mTHR^E 48 5.17 88.61 35.43 5.79 88.75 34.66 2.96 89.17 34.40 1.76 89.47 34.53 3.90 89.28 35.60 4.11 90.76 35.96 2 0 8.11-999 ?-999 ?-999 ? O1 SO4 E 101 mTHR^E 49 3.46 88.74 33.25 4.43 88.49 33.29 1.73 87.43 32.04 2.18 86.31 32.36 2.65 88.66 32.05 3.48 88.75 30.74 2 0 6.92-999 ?-999 ?-999 ? O1 SO4 E 101 mLYS^E 50 0.46 87.69 31.69 0.33 88.66 31.46 -0.39 85.62 30.58 0.19 85.90 29.50 -0.63 86.71 31.63 -1.97 87.44 31.37 2 0 -4.14-999 ?-999 ?-999 ? O1 SO4 E 101s mGLY^E 51 -0.81 84.39 30.90 -1.35 84.37 31.73 0.96 82.99 29.69 1.23 82.46 28.61 -0.50 83.19 30.10-999.99-999.99-999.99 1 0 3.19-999 ?-999 ?-999 ? O2 SO4 E 101s mLYS^E 52 1.91 83.40 30.52 1.59 83.70 31.42 4.27 82.92 31.22 4.17 83.38 32.35 3.32 83.40 30.11 3.70 84.80 29.66 2 0 -3.28-999 ?-999 ?-999 ? O4 SO4 E 99s mLYS^E 53 5.17 82.00 30.88 5.06 81.70 29.93 7.60 81.53 31.16 8.63 81.34 31.83 6.21 81.48 31.79 5.88 80.05 32.17 2 0 -3.18-999 ?-999 ?-999 ? O4 SO4 E 99s mARG^E 54 7.62 81.75 29.85 6.72 81.85 29.43 9.12 83.26 28.75 8.31 83.88 28.06 8.87 81.83 29.13 8.81 81.00 27.85 2 0 3.91-999 ?-999 ?-999 ? O4 SO4 E 99s mTYR^E 55 10.25 83.77 29.20 10.77 83.18 29.81 12.06 85.03 28.15 12.79 84.03 28.25 10.69 85.10 28.81 10.76 86.01 30.02 3 0 -2.72-999 ?-999 ?-999 ? O3 SO4 E 100s mILE^E 56 12.39 86.11 27.47 11.69 86.82 27.44 14.24 87.59 27.26 13.57 88.62 27.10 13.67 86.25 26.83 13.50 86.19 25.31 3 0 -3.92-999 ?-999 ?-999 ? O1 SO4 E 100s mVAL^E 57 15.44 87.58 27.83 15.85 86.68 27.94 17.27 89.08 27.38 18.24 88.30 27.36 16.07 88.82 28.24 16.52 88.84 29.73 3 0 5.87-999 ?-999 ?-999 ? O1 SO4 E 100 mSER^E 58 17.19 90.21 26.70 16.31 90.68 26.79 19.39 91.34 26.74 19.11 92.10 27.67 18.27 90.74 25.89 17.71 91.82 24.96 2 0 7.78-999 ?-999 ?-999 ? O1 SO4 E 100 mILE^E 59 20.65 91.06 26.38 20.74 90.34 25.69 21.59 93.29 26.86 22.18 94.05 27.66 21.78 91.77 26.96 23.18 91.30 26.32 3 0 11.51-999 ?-999 ?-999 ? O1 SO4 E 100 mMETE 60 20.76 93.74 25.89 20.36 93.06 25.29 19.87 95.71 27.07 20.06 96.86 27.41 20.52 95.18 25.78 19.74 95.58 24.52 2 0 11.74-999 ?-999 ?-999 ? O1 SO4 E 100 mLYS^E 61 19.11 94.90 27.79 19.02 93.96 27.46 19.52 95.59 30.12 19.49 96.51 30.91 18.47 95.44 29.00 17.28 94.59 29.45 2 0 10.79-999 ?-999 ?-999 ? O1 SO4 E 100 mILE^E 62 20.45 94.67 30.18 20.40 93.92 29.51 22.31 96.05 30.91 22.54 96.85 31.84 21.46 94.78 31.16 22.28 93.50 31.23 3 0 10.41-999 ?-999 ?-999 ? O2 SO4 E 98 mILE^E 63 22.69 96.28 29.65 22.30 95.64 28.99 22.92 98.70 29.59 23.53 99.60 30.18 23.59 97.37 29.29 23.99 97.27 27.79 3 0 12.73-999 ?-999 ?-999 ? O2 SO4 E 98 mGLU^E 64 21.67 98.81 29.18 21.31 97.97 28.76 20.69 100.37 30.78 20.87 101.54 31.16 20.89 100.02 29.31 19.55 99.84 28.58 2 0 11.81-999 ?-999 ?-999 ? O2 SO4 E 98 mMETE 65 20.28 99.38 31.57 20.02 98.55 31.07 21.58 99.91 33.67 21.59 100.78 34.57 20.23 99.46 33.04 19.84 98.09 33.59 2 0 8.08-999 ?-999 ?-999 ? O2 SO4 E 98 mALA^E 66 22.69 99.32 33.20 22.54 98.66 32.46 24.43 101.01 33.35 25.03 101.74 34.16 24.00 99.60 33.74 25.01 98.60 33.22 2 0 9.77-999 ?-999 ?-999 ? O2 SO4 E 98 mASP^E 67 24.12 101.39 32.10 23.68 100.68 31.55 23.62 103.77 32.43 24.06 104.90 32.60 24.42 102.74 31.60 24.12 102.88 30.07 2 0 12.52-999 ?-999 ?-999 ? O2 SO4 E 98 mGLN^E 68 22.48 103.34 32.96 22.29 102.37 32.78 22.01 104.35 35.19 21.53 105.23 35.90 21.58 104.21 33.73 20.11 103.71 33.65 2 0 10.40-999 ?-999 ?-999 ? O2 SO4 E 98 mTHR^E 69 22.89 103.47 35.67 23.24 102.80 35.01 24.77 103.88 37.28 25.18 104.22 38.38 23.29 103.54 37.08 22.93 102.26 37.86 2 0 9.30-999 ?-999 ?-999 ? O1 SO4 E 98 mPHE^E 70 25.57 103.78 36.24 25.15 103.49 35.38 27.38 105.22 35.48 26.77 105.41 34.42 26.98 104.09 36.40 27.84 102.84 36.19 3 0 12.48-999 ?-999 ?-999 ? O1 SO4 E 98 mGLN^E 71 28.38 105.99 35.91 28.84 105.66 36.73 29.70 106.95 34.05 29.45 107.36 32.92 28.74 107.21 35.20 29.33 108.25 36.16 2 0 15.90-999 ?-999 ?-999 ? O1 SO4 E 98 mASN^E 72 30.80 106.27 34.31 30.85 105.86 35.22 32.25 104.76 33.12 33.42 104.43 33.32 31.83 106.18 33.30 33.06 107.01 33.69 2 0 17.78-999 ?-999 ?-999 ? O3 SO4 H 99 mVAL^E 73 31.30 103.92 32.73 30.43 104.34 32.48 31.36 101.88 31.32 30.21 101.80 30.83 31.55 102.50 32.70 30.65 101.75 33.71 3 0 17.15-999 ?-999 ?-999 ? O2 SO4 E 98 mASP^E 74 32.48 101.44 30.74 33.31 101.73 31.21 32.03 99.20 29.79 32.38 98.63 30.81 32.49 100.62 29.52 33.89 100.52 28.91 2 0 18.11-999 ?-999 ?-999 ? O3 SO4 H 99 mILE^E 75 31.27 98.65 28.84 31.07 99.27 28.08 31.33 96.44 27.77 31.26 96.79 26.60 30.75 97.29 28.91 29.22 97.27 28.84 3 0 17.06-999 ?-999 ?-999 ? O4 SO4 F 98 mGLN^E 76 31.90 95.31 28.12 32.04 95.21 29.11 31.39 93.11 27.35 31.46 92.45 28.39 32.27 94.31 27.16 33.72 93.86 27.39 2 0 14.93-999 ?-999 ?-999 ? O4 SO4 F 98 mASN^E 77 30.60 92.78 26.33 30.62 93.43 25.57 30.58 90.35 25.93 31.24 90.39 24.90 29.80 91.56 26.37 28.55 91.68 25.52 2 0 12.90-999 ?-999 ?-999 ? O1 SO4 F 98 mILE^E 78 30.49 89.27 26.70 29.77 89.31 27.39 30.58 86.91 26.15 30.93 86.18 25.25 31.37 88.13 26.53 32.17 87.86 27.82 3 0 10.09-999 ?-999 ?-999 ? O1 SO4 F 98 mGLY^E 79 29.48 86.68 26.84 29.27 87.36 27.55 27.57 85.84 25.56 27.81 86.48 24.52 28.66 85.53 26.56-999.99-999.99-999.99 1 0 8.32-999 ?-999 ?-999 ? O1 SO4 F 98 mGLU^E 80 26.37 85.37 25.91 26.33 85.05 26.86 24.58 86.68 24.90 24.94 87.59 25.63 25.24 85.31 25.03 24.21 84.34 25.63 2 0 10.54-999 ?-999 ?-999 ? O1 SO4 F 98 mTHR^E 81 23.60 86.80 24.00 23.38 85.95 23.52 21.43 87.99 24.09 20.71 88.99 23.99 22.91 88.06 23.75 23.03 88.48 22.25 2 0 12.30-999 ?-999 ?-999 ? O1 SO4 E 100 mGLU^E 82 20.97 86.80 24.48 21.68 86.11 24.55 19.58 85.42 25.76 20.19 84.38 25.49 19.55 86.54 24.76 18.74 86.01 23.54 2 0 9.06-999 ?-999 ?-999 ? O1 SO4 E 100 mCYH^E 83 18.93 85.61 26.90 18.57 86.53 27.05 17.30 84.17 27.91 16.44 85.05 28.09 18.78 84.52 27.85 19.25 84.95 29.22 2 0 9.24-999 ?-999 ?-999 ? O3 SO4 E 100 mVAL^E 84 16.99 82.88 27.74 17.76 82.28 27.50 15.42 82.13 29.37 16.01 81.19 29.92 15.63 82.44 27.90 15.31 81.16 27.08 3 0 7.37-999 ?-999 ?-999 ? O4 SO4 A 100 mVAL^E 85 14.57 82.91 30.00 14.21 83.66 29.44 12.87 81.92 31.44 11.86 82.36 30.87 14.20 82.70 31.39 14.11 84.05 32.12 3 0 7.37-999 ?-999 ?-999 ? O3 SO4 E 100 mGLU^E 86 12.91 80.76 32.09 13.83 80.52 32.42 11.39 79.90 33.82 12.19 79.46 34.67 11.76 79.89 32.32 12.11 78.47 31.88 2 0 -7.54-999 ?-999 ?-999 ? O2 SO4 A 100s mPHE^E 87 10.19 80.42 34.13 9.68 80.79 33.36 9.02 79.09 35.81 7.97 78.79 35.24 9.71 80.41 35.52 8.78 81.60 35.82 3 0 8.13-999 ?-999 ?-999 ? O4 SO4 E 99 mLYS^E 88 9.62 78.27 36.65 10.49 78.60 37.02 8.06 77.20 38.14 8.16 78.19 38.87 8.99 76.99 36.99 10.02 75.89 37.31 2 0 9.84-999 ?-999 ?-999 ? O4 SO4 E 99 mTHR^E 89 7.17 76.24 38.32 7.36 75.39 37.84 5.97 75.50 40.39 5.19 74.53 40.38 6.04 76.45 39.17 4.72 76.49 38.30 2 0 10.87-999 ?-999 ?-999 ? O3 SO4 E 101 mPRO^E 90 6.79 75.76 41.44 7.61 76.31 41.26 5.65 76.29 43.54 5.89 77.50 43.35 6.41 75.22 42.74 7.76 74.92 43.39 3 0 13.82-999 ?-999 ?-999 ? O3 SO4 E 101 mSER^F 2 46.80 103.10 27.82 47.38 103.91 27.69 46.21 100.80 26.96 46.24 101.08 25.76 45.93 101.90 28.01 44.46 102.32 27.96 2 0 21.94-999 ?-999 ?-999 ? O1 SO4 F 99 mASP^F 3 46.42 99.56 27.41 46.30 99.46 28.40 45.65 97.48 26.20 44.93 97.08 27.11 46.80 98.45 26.50 47.98 97.66 27.07 2 0 19.62-999 ?-999 ?-999 ? O4 SO4 G 98 mTHR^F 4 45.50 97.10 24.93 46.09 97.56 24.28 45.13 94.67 24.51 46.18 94.45 23.89 44.52 96.06 24.57 43.77 96.35 23.26 2 0 16.53-999 ?-999 ?-999 ? O4 SO4 G 98 mLEU^F 5 44.45 93.74 25.17 43.63 94.08 25.63 43.83 91.49 24.52 42.63 91.51 24.90 44.87 92.34 25.21 45.08 91.86 26.66 3 0 13.76-999 ?-999 ?-999 ? O4 SO4 G 98 mTYR^F 6 44.28 90.75 23.51 45.25 90.85 23.31 43.55 88.43 23.19 44.67 87.92 23.24 43.38 89.88 22.76 43.63 90.00 21.26 3 0 10.46-999 ?-999 ?-999 ? O4 SO4 G 98 mILE^F 7 42.44 87.78 23.49 41.60 88.32 23.34 41.56 85.52 23.12 40.35 85.77 22.95 42.43 86.41 23.98 41.95 86.30 25.47 3 0 9.18-999 ?-999 ?-999 ? O4 SO4 G 98 mLYS^F 8 42.21 84.49 22.57 43.19 84.49 22.73 41.79 82.17 22.51 42.88 81.58 22.38 41.51 83.47 21.82 41.99 83.43 20.36 2 0 -6.57-999 ?-999 ?-999 ? O4 SO4 G 98s mMETF 9 40.81 81.75 23.29 40.02 82.36 23.30 40.32 79.39 23.19 39.40 79.60 22.40 40.87 80.53 24.04 40.05 80.68 25.33 2 0 7.67-999 ?-999 ?-999 ? O3 SO4 G 98 mASP^F 10 40.93 78.22 23.36 41.72 78.29 23.96 39.19 76.45 23.31 38.81 76.78 24.42 40.53 76.95 22.75 41.60 75.88 23.04 2 0 7.07-999 ?-999 ?-999 ? O3 SO4 G 98 mGLN^F 11 38.50 75.63 22.52 38.85 75.59 21.58 37.74 73.77 23.97 37.09 73.59 25.01 37.35 74.87 22.99 36.57 74.25 21.81 2 0 9.59-999 ?-999 ?-999 ? O1 SO4 B 98 mALA^F 12 38.79 73.04 23.61 39.24 73.33 22.76 40.75 71.73 24.22 41.29 72.00 23.15 39.26 71.93 24.40 38.49 70.66 24.02 2 0 8.17-999 ?-999 ?-999 ? O1 SO4 B 98 mVAL^F 13 41.43 71.27 25.27 40.90 71.21 26.11 43.22 69.67 25.97 42.72 69.44 27.07 42.84 70.90 25.15 43.83 72.07 25.45 3 0 10.46-999 ?-999 ?-999 ? O1 SO4 B 98 mGLU^F 14 44.12 68.86 25.41 44.34 69.09 24.46 45.99 68.27 26.74 46.68 69.08 26.11 44.71 67.76 26.14 45.03 66.61 25.21 2 0 11.10-999 ?-999 ?-999 ? O3 SO4 B 98 mILE^F 15 46.32 67.81 27.93 45.73 67.10 28.31 48.35 67.28 29.22 47.88 66.40 29.94 47.48 68.35 28.61 47.09 69.43 29.64 3 0 14.38-999 ?-999 ?-999 ? O3 SO4 B 98 mTHR^F 16 49.64 67.39 28.92 49.85 68.20 28.38 51.05 66.59 30.83 50.91 65.65 31.61 50.65 66.44 29.35 51.91 66.50 28.42 2 0 17.17-999 ?-999 ?-999 ? O3 SO4 B 98 mLYS^F 17 51.53 67.78 31.18 51.42 68.49 30.48 51.14 68.27 33.60 49.93 68.27 33.36 52.16 68.04 32.49 53.16 69.20 32.38 2 0 15.19-999 ?-999 ?-999 ? O2 SO4 F 99 mLYS^F 18 51.63 68.49 34.82 52.63 68.51 34.84 50.13 70.06 36.06 48.92 70.16 36.28 50.80 68.68 36.01 51.65 68.44 37.27 2 0 13.39-999 ?-999 ?-999 ? O2 SO4 F 99 mGLN^F 19 50.94 71.10 35.89 51.89 70.86 35.69 49.95 72.96 34.65 50.60 72.78 33.62 50.45 72.47 35.98 51.56 73.41 36.46 2 0 9.71-999 ?-999 ?-999 ? O2 SO4 F 99 mVAL^F 20 48.78 73.58 34.67 48.32 73.59 35.56 48.36 75.72 33.61 48.27 76.29 34.71 48.26 74.21 33.49 46.79 73.80 33.21 3 0 9.47-999 ?-999 ?-999 ? O2 SO4 F 99 mTHR^F 21 48.49 76.36 32.46 48.21 75.82 31.66 48.06 78.40 31.38 47.54 77.79 30.45 48.99 77.69 32.33 50.45 77.59 31.81 2 0 7.73-999 ?-999 ?-999 ? O2 SO4 F 99 mVAL^F 22 47.83 79.68 31.60 48.24 80.05 32.44 47.45 80.20 29.19 46.59 80.00 28.30 47.04 80.47 30.66 47.07 81.94 31.04 3 0 8.85-999 ?-999 ?-999 ? O2 SO4 F 99 mGLY^F 23 48.76 80.16 28.97 49.31 80.34 29.78 48.87 78.55 27.07 48.66 78.46 25.87 49.33 79.87 27.66-999.99-999.99-999.99 1 0 11.27-999 ?-999 ?-999 ? O2 SO4 F 99 mASP^F 24 48.72 77.54 27.92 48.96 77.76 28.87 46.80 76.13 27.06 46.40 75.10 26.54 48.25 76.22 27.51 48.41 75.24 28.65 2 0 11.68-999 ?-999 ?-999 ? O3 SO4 G 98 mVAL^F 25 45.99 77.16 27.27 46.41 77.95 27.71 44.14 78.19 25.95 43.01 78.19 25.49 44.59 77.08 26.86 43.61 77.07 28.05 3 0 10.03-999 ?-999 ?-999 ? O3 SO4 G 98 mALA^F 26 45.00 79.16 25.70 45.92 78.99 26.07 45.82 80.92 24.24 46.93 80.93 24.77 44.62 80.35 24.96 44.03 81.40 25.89 2 0 7.90-999 ?-999 ?-999 ? O3 SO4 G 98 mLYS^F 27 45.58 81.39 23.02 44.71 81.11 22.62 46.23 83.68 22.72 45.07 84.06 22.84 46.53 82.23 22.34 46.44 82.00 20.84 2 0 -5.88-999 ?-999 ?-999 ? O4 SO4 G 98s mLEU^F 28 47.28 84.45 22.96 48.13 83.99 22.72 47.88 86.82 22.57 48.83 86.50 21.86 47.22 85.80 23.50 47.95 85.85 24.87 3 0 8.31-999 ?-999 ?-999 ? O4 SO4 G 98 mGLN^F 29 47.41 88.06 22.56 46.61 88.23 23.14 47.99 90.43 22.31 46.98 90.79 22.86 48.10 89.04 21.71 47.54 88.96 20.28 2 0 9.50-999 ?-999 ?-999 ? O4 SO4 G 98 mCYH^F 30 49.07 91.19 22.25 49.84 90.77 21.76 50.34 93.26 22.33 51.40 92.66 22.17 49.12 92.52 22.86 49.17 92.41 24.39 2 0 13.20-999 ?-999 ?-999 ? O4 SO4 G 98 mLYS^F 31 50.19 94.55 22.06 49.27 94.90 22.21 52.41 95.52 22.65 53.58 95.71 22.34 51.30 95.37 21.59 50.81 96.73 21.11 2 0 15.91-999 ?-999 ?-999 ? O4 SO4 G 98 mASN^F 32 52.03 95.41 23.92 51.04 95.33 24.05 53.19 93.98 25.35 52.32 93.34 25.93 52.99 95.42 24.99 52.42 96.20 26.17 2 0 17.84-999 ?-999 ?-999 ? O1 SO4 F 99 mLYS^F 33 54.36 93.46 25.00 55.01 94.12 24.62 54.85 91.60 26.63 54.82 90.41 26.95 54.64 92.04 25.17 55.82 91.63 24.28 2 0 15.80-999 ?-999 ?-999 ? O1 SO4 F 99 mASN^F 34 55.04 92.57 27.52 54.99 93.49 27.13 54.05 91.75 29.56 54.10 90.85 30.39 55.30 92.29 28.92 55.81 93.55 29.60 2 0 13.20-999 ?-999 ?-999 ? O1 SO4 F 99 mILE^F 35 52.93 92.31 29.12 53.09 93.09 28.50 51.38 90.41 28.98 51.12 89.52 29.79 51.61 91.84 29.48 50.55 92.80 28.91 3 0 12.10-999 ?-999 ?-999 ? O1 SO4 F 99 mTHR^F 36 51.51 90.20 27.67 51.65 91.04 27.14 52.37 87.89 27.85 51.94 86.79 28.19 51.45 88.86 27.08 51.76 88.91 25.54 2 0 12.38-999 ?-999 ?-999 ? O1 SO4 F 99 mASN^F 37 53.59 88.31 28.15 53.81 89.23 27.84 54.18 87.14 30.33 54.36 86.00 30.77 54.52 87.45 28.88 55.94 87.98 28.76 2 0 10.43-999 ?-999 ?-999 ? O1 SO4 F 99 mARG^F 38 53.72 88.14 31.07 53.77 89.04 30.65 52.03 86.88 32.29 52.16 85.75 32.77 53.19 87.89 32.40 52.75 89.20 33.05 2 0 7.38-999 ?-999 ?-999 ? O1 SO4 F 99 mLEU^F 39 50.92 87.24 31.61 50.98 88.08 31.09 49.99 85.00 31.19 49.43 84.07 31.75 49.74 86.41 31.67 48.58 87.03 30.89 3 0 7.55-999 ?-999 ?-999 ? O1 SO4 F 99 mLYS^F 40 50.82 84.84 30.17 51.29 85.68 29.90 51.38 82.40 30.48 50.82 81.30 30.39 51.03 83.54 29.50 52.14 83.66 28.45 2 0 8.78-999 ?-999 ?-999 ? O1 SO4 F 99 mSER^F 41 52.29 82.67 31.42 52.58 83.63 31.43 52.05 81.51 33.63 52.42 80.70 34.47 52.82 81.65 32.33 54.26 81.97 32.73 2 0 6.20-999 ?-999 ?-999 ? O1 SO4 F 99 mMETF 42 51.03 82.34 33.83 50.84 82.97 33.08 49.51 80.98 35.26 48.71 80.55 34.40 50.26 82.29 35.07 49.30 83.48 35.17 2 0 -3.68-999 ?-999 ?-999 ? O2 SO4 F 99s mLYS^F 43 49.77 80.35 36.40 50.44 80.82 36.97 47.63 79.24 36.83 47.08 80.19 37.41 49.14 79.09 36.79 49.69 78.62 38.14 2 0 -3.57-999 ?-999 ?-999 ? O2 SO4 F 99s mLEU^F 44 46.94 78.31 36.19 47.48 77.52 35.89 44.86 77.23 36.57 43.99 77.33 37.44 45.53 78.44 35.97 45.29 78.51 34.47 3 0 6.57-999 ?-999 ?-999 ? O2 SO4 F 99 mLEU^F 45 45.29 76.07 36.12 46.02 76.12 35.43 45.79 73.96 37.23 47.00 74.06 36.97 44.73 74.84 36.60 44.01 74.08 35.48 3 0 8.46-999 ?-999 ?-999 ? O1 SO4 B 99 mGLU^F 46 45.28 73.07 38.06 44.29 72.96 37.95 45.47 70.89 38.99 44.26 70.70 38.77 46.03 72.32 39.03 45.79 72.98 40.38 2 0 9.34-999 ?-999 ?-999 ? O1 SO4 B 99 mASP^F 47 46.31 69.88 39.19 47.24 70.14 39.46 45.32 67.85 40.31 46.10 67.25 41.06 45.82 68.51 39.02 46.87 67.65 38.32 2 0 10.47-999 ?-999 ?-999 ? O1 SO4 B 99 mTHR^F 48 44.01 67.97 40.57 43.53 68.54 39.91 42.98 65.86 41.42 42.37 65.18 42.24 43.35 67.32 41.72 42.08 68.08 42.19 2 0 9.21-999 ?-999 ?-999 ? O3 SO4 B 99 mGLY^F 51 40.48 61.10 41.19 41.42 61.08 41.53 39.01 61.09 39.17 39.53 60.17 38.54 39.10 61.13 40.69-999.99-999.99-999.99 1 0 11.55-999 ?-999 ?-999 ? O3 SO4 B 99 mLYS^F 52 38.33 62.09 38.60 37.92 62.72 39.25 38.91 63.51 36.67 39.08 64.46 37.43 38.22 62.23 37.15 36.75 62.17 36.69 2 0 10.75-999 ?-999 ?-999 ? O2 SO4 B 99 mLYS^F 53 39.29 63.53 35.39 38.85 62.85 34.82 39.81 65.42 33.78 40.58 65.78 32.88 40.29 64.49 34.92 41.59 63.75 34.54 2 0 10.07-999 ?-999 ?-999 ? O2 SO4 B 99 mARG^F 54 38.53 65.79 33.81 37.97 65.28 34.46 37.78 68.10 33.82 37.13 68.00 34.86 38.03 66.88 32.96 36.73 66.50 32.25 2 0 -8.27-999 ?-999 ?-999 ? O2 SO4 B 99s mTYR^F 55 38.30 69.24 33.38 38.86 69.14 32.56 37.54 71.55 33.08 37.68 71.43 31.87 38.10 70.53 34.04 39.40 71.06 34.61 3 0 5.55-999 ?-999 ?-999 ? O2 SO4 B 99 mILE^F 56 36.89 72.56 33.63 36.79 72.51 34.63 36.96 74.97 33.23 36.98 75.32 34.40 36.38 73.63 32.81 34.81 73.64 32.76 3 0 5.79-999 ?-999 ?-999 ? O2 SO4 B 99 mVAL^F 57 37.48 75.70 32.26 37.52 75.26 31.36 37.07 77.98 31.76 36.85 77.81 30.57 37.94 77.04 32.53 39.41 77.32 32.10 3 0 6.56-999 ?-999 ?-999 ? O3 SO4 F 98 mSER^F 58 36.60 78.99 32.46 36.83 78.96 33.43 36.83 81.13 31.51 37.83 81.35 32.20 35.84 80.05 31.89 34.86 80.56 32.95 2 0 -4.42-999 ?-999 ?-999 ? O4 SO4 F 98s mILE^F 59 36.53 81.83 30.43 35.73 81.50 29.94 37.30 84.04 31.12 38.23 84.83 31.23 37.33 82.99 30.04 36.78 83.61 28.73 3 0 6.85-999 ?-999 ?-999 ? O4 SO4 F 98 mMETF 60 36.23 84.02 31.93 35.57 83.31 31.71 37.10 84.81 34.12 37.41 85.80 34.79 36.04 84.96 33.02 34.63 84.86 33.63 2 0 5.59-999 ?-999 ?-999 ? O4 SO4 F 98 mLYS^F 61 37.63 83.60 34.33 37.29 82.86 33.76 39.92 84.11 34.89 40.62 84.69 35.69 38.64 83.44 35.37 38.90 81.97 35.74 2 0 7.03-999 ?-999 ?-999 ? O4 SO4 F 98 mILE^F 62 40.19 84.02 33.60 39.53 83.49 33.07 41.24 86.16 33.02 42.24 86.85 33.23 41.34 84.65 32.99 41.51 84.20 31.52 3 0 9.92-999 ?-999 ?-999 ? O4 SO4 F 98 mILE^F 63 40.03 86.68 32.79 39.30 86.02 32.65 39.99 88.64 34.16 40.54 89.72 34.37 39.83 88.11 32.75 38.46 88.49 32.11 3 0 10.50-999 ?-999 ?-999 ? O4 SO4 F 98 mGLU^F 64 39.53 87.85 35.13 39.11 86.99 34.83 41.13 88.34 36.89 41.52 89.20 37.67 39.67 88.24 36.51 38.95 87.28 37.45 2 0 10.66-999 ?-999 ?-999 ? O4 SO4 F 98 mMETF 65 41.94 87.44 36.32 41.48 86.86 35.65 44.13 88.50 36.06 44.87 89.17 36.78 43.35 87.33 36.63 43.92 86.01 36.14 2 0 9.26-999 ?-999 ?-999 ? O2 SO4 F 99 mALA^F 66 43.95 88.74 34.78 43.36 88.08 34.31 44.23 91.17 34.84 45.12 91.99 35.09 44.58 89.86 34.12 44.15 89.91 32.67 2 0 10.68-999 ?-999 ?-999 ? O1 SO4 F 99 mASP^F 67 42.94 91.36 35.17 42.35 90.61 34.88 43.16 92.71 37.22 43.49 93.84 37.61 42.45 92.54 35.88 40.93 92.45 36.11 2 0 13.30-999 ?-999 ?-999 ? O4 SO4 F 99 mGLN^F 68 43.39 91.60 37.92 43.11 90.76 37.45 45.46 92.04 39.16 45.95 92.71 40.07 44.00 91.62 39.23 43.97 90.23 39.85 2 0 10.86-999 ?-999 ?-999 ? O4 SO4 F 99 mTHR^F 69 46.15 91.64 38.10 45.61 91.24 37.36 48.06 92.98 37.26 49.14 93.51 37.48 47.59 91.79 38.08 48.29 90.55 37.54 2 0 9.33-999 ?-999 ?-999 ? O4 SO4 F 99 mPHE^F 70 47.25 93.39 36.30 46.40 92.88 36.20 46.83 95.76 35.83 45.65 95.66 36.22 47.63 94.51 35.49 47.46 94.17 34.02 3 0 12.21-999 ?-999 ?-999 ? O1 SO4 F 99 mGLN^F 71 47.47 96.92 35.71 48.46 96.87 35.63 46.51 98.58 34.24 47.36 98.31 33.37 46.72 98.17 35.70 47.45 99.26 36.49 2 0 15.84-999 ?-999 ?-999 ? O1 SO4 F 99 mASN^F 72 45.38 99.21 33.95 44.70 99.23 34.69 45.11 98.81 31.45 45.51 99.15 30.33 45.18 99.80 32.64 46.32 100.81 32.39 2 0 18.58-999 ?-999 ?-999 ? O1 SO4 F 99 mVAL^F 73 44.63 97.58 31.67 44.34 97.40 32.61 43.14 96.33 30.08 42.32 95.82 30.84 44.57 96.62 30.55 45.32 95.32 30.85 3 0 16.98-999 ?-999 ?-999 ? O1 SO4 F 99 mASP^F 74 42.86 96.63 28.82 43.61 97.07 28.32 41.58 95.04 27.49 42.47 94.82 26.68 41.54 96.34 28.24 41.08 97.48 27.34 2 0 18.85-999 ?-999 ?-999 ? O4 SO4 F 98 mILE^F 75 40.61 94.17 27.75 39.90 94.53 28.35 39.51 92.63 26.14 38.36 92.96 26.38 40.58 92.82 27.19 40.32 91.82 28.33 3 0 16.01-999 ?-999 ?-999 ? O4 SO4 F 98 mGLN^F 76 39.89 92.09 24.98 40.88 92.02 24.89 38.91 90.16 23.87 39.96 89.52 23.70 38.93 91.66 23.94 39.34 92.08 22.53 2 0 13.91-999 ?-999 ?-999 ? O4 SO4 G 98 mASN^F 77 37.73 89.59 23.91 36.94 90.19 24.03 37.26 87.72 22.38 36.11 87.84 21.97 37.65 88.17 23.77 36.69 87.58 24.76 2 0 12.25-999 ?-999 ?-999 ? O4 SO4 G 98 mILE^F 78 38.25 87.14 21.72 39.09 87.03 22.25 37.61 85.26 20.23 36.95 84.93 19.25 38.14 86.70 20.35 39.56 86.76 19.64 3 0 9.43-999 ?-999 ?-999 ? O4 SO4 G 98 mGLY^F 79 37.92 84.39 21.19 38.28 84.81 22.03 36.52 82.37 21.71 35.45 83.00 21.74 37.74 82.94 21.01-999.99-999.99-999.99 1 0 8.14-999 ?-999 ?-999 ? O3 SO4 G 98 mGLU^F 80 36.69 81.18 22.27 37.57 80.75 22.03 35.54 81.18 24.53 36.43 81.86 25.01 35.69 80.54 23.15 36.05 79.08 23.35 2 0 10.32-999 ?-999 ?-999 ? O3 SO4 G 98 mTHR^F 81 34.43 80.92 25.18 33.80 80.31 24.69 34.36 80.39 27.57 34.45 80.69 28.74 34.16 81.46 26.50 32.73 82.07 26.55 2 0 7.71-999 ?-999 ?-999 ? O1 SO4 F 98 mGLU^F 82 34.46 79.14 27.13 34.38 79.07 26.14 35.73 77.10 27.33 35.77 76.99 26.09 34.66 77.98 28.00 33.37 77.17 28.18 2 0 -6.40-999 ?-999 ?-999 ? O3 SO4 F 98s mCYH^F 83 36.63 76.52 28.13 36.58 76.78 29.10 37.47 74.33 28.41 37.46 74.40 29.63 37.58 75.57 27.60 39.00 76.11 27.69 2 0 8.99-999 ?-999 ?-999 ? O3 SO4 F 98 mVAL^F 84 37.36 73.19 27.74 37.24 73.30 26.75 38.85 71.38 28.41 39.42 71.13 27.35 37.42 71.89 28.42 36.45 70.84 27.83 3 0 8.35-999 ?-999 ?-999 ? O4 SO4 B 98 mVAL^F 85 39.41 71.25 29.60 38.81 71.49 30.36 40.76 69.40 30.32 39.99 69.09 31.22 40.77 70.82 29.81 41.46 71.69 30.86 3 0 10.34-999 ?-999 ?-999 ? O2 SO4 B 99 mGLU^F 86 41.61 68.55 29.75 42.19 68.97 29.05 43.13 66.63 30.25 43.96 66.85 29.36 41.68 67.14 30.13 40.89 66.29 29.13 2 0 9.68-999 ?-999 ?-999 ? O3 SO4 B 98 mPHE^F 87 43.40 65.96 31.36 42.63 65.91 32.00 44.64 63.87 31.20 43.63 63.20 31.41 44.69 65.34 31.61 45.05 65.45 33.10 3 0 12.59-999 ?-999 ?-999 ? O3 SO4 B 98 mLYS^F 88 45.73 63.39 30.61 46.40 64.10 30.39 47.38 61.82 29.88 47.93 62.73 29.26 45.93 61.96 30.32 44.97 61.46 29.22 2 0 13.16-999 ?-999 ?-999 ? O3 SO4 B 98 mTHR^F 89 48.00 60.68 30.20 47.40 60.00 30.61 49.67 59.61 28.73 50.69 58.91 28.62 49.43 60.48 29.96 50.13 59.88 31.20 2 0 16.48-999 ?-999 ?-999 ? O3 SO4 B 98 mMETG 1 43.04 110.54 21.01 43.64 111.32 21.19 42.82 108.35 19.78 43.51 108.73 18.83 42.16 109.36 20.74 40.78 109.82 20.21 2 0 13.44-999 ?-999 ?-999 ? O1 SO4 H 99 mSER^G 2 42.60 107.06 20.04 42.09 106.89 20.88 42.04 105.71 18.07 40.91 106.17 18.18 43.10 106.02 19.14 43.51 104.77 19.94 2 0 15.19-999 ?-999 ?-999 ? O1 SO4 H 99 mASP^G 3 42.40 104.97 17.02 43.36 104.69 17.04 40.94 103.19 16.07 41.71 102.24 16.32 41.46 104.62 15.95 42.09 104.84 14.58 2 0 14.34-999 ?-999 ?-999 ? O1 SO4 H 99 mTHR^G 4 39.61 103.04 15.93 39.11 103.89 15.77 38.91 101.13 14.59 38.30 101.67 13.67 38.98 101.74 15.99 37.59 101.78 16.63 2 0 14.70-999 ?-999 ?-999 ? O1 SO4 H 99 mLEU^G 5 39.55 99.98 14.44 40.07 99.68 15.25 38.58 98.06 13.37 38.80 97.20 14.24 39.50 99.25 13.21 40.90 98.82 12.82 3 0 14.04-999 ?-999 ?-999 ? O4 SO4 H 98 mTYR^G 6 37.53 98.00 12.53 37.45 98.79 11.92 37.03 95.85 11.48 37.22 96.24 10.33 36.60 96.86 12.54 35.19 97.34 12.33 3 0 10.85-999 ?-999 ?-999 ? O4 SO4 H 98 mILE^G 7 37.22 94.58 11.87 37.02 94.42 12.84 36.66 92.39 10.85 36.37 91.72 11.86 37.66 93.52 10.96 39.06 92.91 11.35 3 0 9.75-999 ?-999 ?-999 ? O4 SO4 H 98 mLYS^G 8 36.15 92.17 9.64 36.48 92.82 8.96 35.77 90.07 8.35 35.71 90.29 7.13 35.19 91.06 9.36 33.87 91.58 8.80 2 0 -6.60-999 ?-999 ?-999 ? O3 SO4 H 98s mMETG 9 36.36 89.00 8.87 36.25 88.91 9.86 36.12 87.00 7.60 35.19 86.66 8.32 37.09 88.04 8.06 38.17 87.39 8.92 2 0 7.69-999 ?-999 ?-999 ? O3 SO4 H 98 mASP^G 10 36.32 86.49 6.39 37.12 86.84 5.90 35.76 84.11 6.37 36.91 83.85 6.76 35.40 85.50 5.87 35.37 85.56 4.34 2 0 7.05-999 ?-999 ?-999 ? O3 SO4 H 98 mGLN^G 11 34.75 83.24 6.40 33.87 83.65 6.19 35.90 81.16 5.73 36.82 80.43 6.14 34.92 81.82 6.70 33.57 81.12 6.58 2 0 10.07-999 ?-999 ?-999 ? O3 SO4 H 98 mALA^G 12 35.70 81.41 4.45 35.00 82.10 4.26 36.61 81.64 2.21 35.74 82.47 1.95 36.44 80.72 3.41 35.69 79.46 2.99 2 0 11.47-999 ?-999 ?-999 ? O3 SO4 H 98 mVAL^G 13 37.71 81.48 1.48 38.32 80.75 1.78 38.66 81.58 -0.81 39.36 80.59 -0.58 37.96 82.34 0.32 38.75 83.60 0.73 3 0 11.63-999 ?-999 ?-999 ? O3 SO4 H 98 mGLU^G 14 38.47 82.09 -2.03 38.02 82.98 -2.02 39.92 82.24 -4.02 39.57 83.21 -4.68 38.88 81.42 -3.26 37.65 81.23 -4.14 2 0 14.36-999 ?-999 ?-999 ? O3 SO4 H 98 mILE^G 15 41.18 81.83 -3.96 41.33 80.99 -3.44 42.95 81.88 -5.78 43.34 80.71 -5.68 42.25 82.59 -4.61 43.27 83.14 -3.58 3 0 16.51-999 ?-999 ?-999 ? O3 SO4 H 98 mTHR^G 16 43.09 82.62 -6.87 42.74 83.55 -6.77 45.10 82.72 -8.28 46.02 82.06 -8.78 43.71 82.12 -8.10 42.84 82.47 -9.32 2 0 18.15-999 ?-999 ?-999 ? O2 SO4 G 99 mLYS^G 17 45.23 83.99 -7.88 44.36 84.40 -7.60 47.53 84.05 -6.95 47.26 83.07 -6.26 46.49 84.72 -7.84 46.28 86.15 -7.32 2 0 15.01-999 ?-999 ?-999 ? O2 SO4 G 99 mLYS^G 18 48.73 84.63 -6.94 48.77 85.47 -7.46 49.79 84.22 -4.70 49.73 83.23 -3.96 49.87 84.06 -6.22 51.18 84.62 -6.78 2 0 13.27-999 ?-999 ?-999 ? O2 SO4 G 99 mGLN^G 19 49.79 85.46 -4.21 49.78 86.19 -4.89 48.42 86.14 -2.24 47.55 86.61 -3.01 49.79 85.67 -2.78 50.98 86.55 -2.34 2 0 10.11-999 ?-999 ?-999 ? O2 SO4 G 99 mVAL^G 20 48.22 85.99 -0.94 48.99 85.57 -0.44 47.23 87.57 0.63 48.14 87.56 1.43 46.99 86.40 -0.30 46.32 85.22 0.42 3 0 9.93-999 ?-999 ?-999 ? O2 SO4 G 99 mTHR^G 21 46.38 88.58 0.50 45.61 88.39 -0.12 45.41 89.97 2.18 44.40 89.28 2.06 46.55 89.84 1.19 46.56 91.02 0.18 2 0 7.69-999 ?-999 ?-999 ? O3 SO4 G 99 mVAL^G 22 45.58 90.85 3.17 46.43 91.36 3.14 43.19 91.29 3.62 42.17 90.71 4.05 44.59 91.01 4.22 45.01 92.12 5.19 3 0 8.46-999 ?-999 ?-999 ? O3 SO4 G 99 mGLY^G 23 43.17 92.17 2.61 44.07 92.55 2.39 41.34 91.40 1.10 40.16 91.44 0.74 41.95 92.54 1.91-999.99-999.99-999.99 1 0 11.12-999 ?-999 ?-999 ? O3 SO4 G 99 mASP^G 24 42.15 90.39 0.82 43.09 90.50 1.11 40.77 88.36 1.02 40.04 87.51 0.55 41.66 89.21 0.12 42.84 88.36 -0.36 2 0 11.55-999 ?-999 ?-999 ? O3 SO4 H 98 mVAL^G 25 40.83 88.63 2.31 41.19 89.53 2.53 39.44 88.36 4.30 38.63 87.69 4.94 40.41 87.68 3.31 41.67 87.12 4.01 3 0 9.96-999 ?-999 ?-999 ? O3 SO4 H 98 mALA^G 26 39.54 89.68 4.40 40.21 90.10 3.78 38.25 91.78 4.79 38.92 92.40 3.94 38.72 90.44 5.34 39.45 90.64 6.64 2 0 7.81-999 ?-999 ?-999 ? O3 SO4 H 98 mLYS^G 27 37.08 92.17 5.27 36.63 91.48 5.83 36.95 94.42 6.16 37.14 93.99 7.30 36.48 93.47 5.03 34.96 93.29 5.09 2 0 -6.12-999 ?-999 ?-999 ? O4 SO4 H 98s mLEU^G 28 37.06 95.72 5.87 36.66 95.98 5.00 37.02 98.01 6.91 36.50 98.53 5.93 37.72 96.66 6.78 39.19 96.90 6.38 3 0 8.46-999 ?-999 ?-999 ? O4 SO4 H 98 mGLN^G 29 37.04 98.56 8.14 37.47 97.98 8.84 37.26 100.59 9.52 37.63 100.03 10.56 36.50 99.87 8.44 35.04 99.80 8.86 2 0 9.94-999 ?-999 ?-999 ? O4 SO4 H 98 mCYH^G 30 37.45 101.86 9.27 37.08 102.18 8.40 37.87 104.14 9.74 38.12 104.47 8.58 38.14 102.73 10.18 39.63 102.46 10.10 2 0 13.61-999 ?-999 ?-999 ? O4 SO4 H 98 mLYS^G 31 37.35 104.97 10.64 37.02 104.53 11.47 38.57 106.88 9.76 38.53 107.63 8.79 37.28 106.41 10.40 37.09 107.19 11.69 2 0 11.56-999 ?-999 ?-999 ? O1 SO4 H 99 mASN^G 32 39.71 106.42 10.30 39.56 105.84 11.10 41.34 105.89 8.58 41.80 104.75 8.73 41.03 106.75 9.78 42.11 106.57 10.85 2 0 14.26-999 ?-999 ?-999 ? O1 SO4 H 99 mLYS^G 33 41.12 106.45 7.40 40.83 107.40 7.46 42.72 105.37 5.80 42.95 104.54 4.93 41.27 105.73 6.14 40.61 106.51 5.00 2 0 15.92-999 ?-999 ?-999 ? O4 SO4 G 99 mASN^G 34 43.69 105.98 6.47 43.37 106.67 7.11 45.41 104.22 6.79 46.24 103.49 6.26 45.11 105.61 6.24 46.08 106.61 6.88 2 0 13.22-999 ?-999 ?-999 ? O4 SO4 G 99 mILE^G 35 44.70 103.87 7.86 44.00 104.53 8.13 44.54 101.43 7.69 45.35 100.51 7.50 44.94 102.62 8.55 44.30 102.67 9.93 3 0 11.89-999 ?-999 ?-999 ? O4 SO4 G 99 mTHR^G 36 43.31 101.47 7.15 42.77 102.25 7.46 43.66 100.43 4.89 44.15 99.36 4.49 42.81 100.47 6.19 41.32 100.71 5.86 2 0 11.76-999 ?-999 ?-999 ? O4 SO4 G 99 mASN^G 37 43.86 101.59 4.27 43.35 102.36 4.66 46.06 100.86 3.22 46.42 100.15 2.27 44.77 101.72 3.12 45.13 103.19 2.84 2 0 10.55-999 ?-999 ?-999 ? O4 SO4 G 99 mARG^G 38 46.74 100.91 4.37 46.33 101.52 5.05 47.65 98.68 4.83 48.19 97.82 4.16 47.97 100.15 4.58 48.79 100.71 5.73 2 0 -7.08-999 ?-999 ?-999 ? O4 SO4 G 99s mLEU^G 39 46.75 98.41 5.78 46.32 99.22 6.19 45.95 96.18 5.01 46.54 95.14 4.70 46.44 97.03 6.18 45.41 96.98 7.30 3 0 7.29-999 ?-999 ?-999 ? O4 SO4 G 99 mLYS^G 40 44.87 96.64 4.38 44.48 97.46 4.81 45.40 95.45 2.28 45.36 94.27 1.90 44.30 96.02 3.20 43.44 97.07 2.47 2 0 8.93-999 ?-999 ?-999 ? O4 SO4 G 99 mSER^G 41 46.40 96.28 1.99 46.35 97.16 2.46 48.47 94.90 1.62 49.16 94.25 0.85 47.48 95.91 1.06 48.26 97.15 0.62 2 0 5.95-999 ?-999 ?-999 ? O2 SO4 G 99 mMETG 42 48.56 94.79 2.93 47.85 95.24 3.47 49.55 92.56 3.21 48.51 91.93 3.45 49.66 94.04 3.50 49.75 94.24 4.99 2 0 -3.38-999 ?-999 ?-999 ? O3 SO4 G 99s mLYS^G 43 50.65 92.02 2.69 51.37 92.70 2.51 50.51 89.75 3.62 51.10 89.96 4.68 50.82 90.60 2.40 52.27 90.30 1.96 2 0 -3.69-999 ?-999 ?-999 ? O3 SO4 G 99s mLEU^G 44 49.61 88.77 3.47 49.13 88.78 2.60 50.17 86.49 4.41 50.89 86.12 5.34 49.37 87.78 4.52 47.91 87.41 4.59 3 0 6.30-999 ?-999 ?-999 ? O3 SO4 G 99 mLEU^G 45 50.04 85.81 3.27 49.70 86.33 2.49 50.72 83.94 1.81 50.24 84.51 0.83 50.40 84.40 3.22 49.23 83.57 3.76 3 0 9.05-999 ?-999 ?-999 ? O3 SO4 G 99 mGLU^G 46 51.54 82.90 1.73 51.93 82.64 2.61 51.77 80.67 0.80 52.18 80.25 1.90 51.84 82.19 0.49 53.26 82.56 -0.03 2 0 11.56-999 ?-999 ?-999 ? O3 SO4 G 99 mASP^G 47 51.24 79.85 -0.12 50.87 80.31 -0.93 52.64 77.75 -0.18 52.83 76.92 -1.09 51.26 78.39 0.10 50.04 77.64 -0.51 2 0 15.35-999 ?-999 ?-999 ? O3 SO4 G 99 mTHR^G 48 53.59 78.17 0.66 53.24 78.82 1.33 55.37 76.92 -0.58 55.38 77.43 -1.71 54.98 77.76 0.64 55.41 77.07 2.00 2 0 15.89-999 ?-999 ?-999 ? O3 SO4 G 99 mLYS^G 53 47.25 72.22 0.02 47.63 71.43 0.49 45.56 74.03 0.09 45.22 75.19 -0.15 46.70 73.37 -0.68 46.23 72.99 -2.08 2 0 17.11-999 ?-999 ?-999 ? O2 SO4 G 98 mARG^G 54 44.96 73.28 1.01 45.24 72.32 1.03 44.67 74.45 3.14 45.23 73.70 3.95 43.97 73.87 1.90 42.87 72.86 2.26 2 0 14.41-999 ?-999 ?-999 ? O2 SO4 G 98 mTYR^G 55 44.63 75.79 3.24 44.10 76.20 2.50 44.31 77.36 5.22 43.13 77.57 4.89 45.28 76.61 4.30 46.24 77.63 3.67 3 0 11.17-999 ?-999 ?-999 ? O2 SO4 G 98 mILE^G 56 44.82 77.77 6.38 45.80 77.59 6.47 44.71 79.67 7.99 45.83 79.61 8.43 44.03 78.42 7.41 43.60 77.42 8.53 3 0 7.65-999 ?-999 ?-999 ? O2 SO4 G 98 mVAL^G 57 43.99 80.79 8.01 43.09 80.71 7.57 43.71 82.30 9.87 42.47 82.24 9.91 44.49 82.01 8.60 44.31 83.22 7.66 3 0 6.50-999 ?-999 ?-999 ? O2 SO4 G 98 mSER^G 58 44.47 82.63 10.90 45.46 82.54 10.74 43.74 84.58 12.11 44.63 85.29 11.61 43.93 83.07 12.15 44.90 82.70 13.27 2 0 -3.96-999 ?-999 ?-999 ? O2 SO4 G 98s mILE^G 59 42.63 85.07 12.66 41.94 84.38 12.86 43.55 86.98 13.88 44.04 88.10 13.76 42.45 86.50 12.95 41.10 86.80 13.65 3 0 6.75-999 ?-999 ?-999 ? O4 SO4 G 98 mMETG 60 43.94 86.14 14.81 43.40 85.30 14.88 46.28 86.91 14.81 46.96 87.83 15.22 45.10 86.47 15.64 45.48 85.32 16.58 2 0 -5.02-999 ?-999 ?-999 ? O4 SO4 G 98s mLYS^G 61 46.51 86.32 13.64 45.86 85.59 13.40 47.48 88.20 12.30 48.40 89.00 12.39 47.65 86.76 12.80 47.92 85.80 11.65 2 0 6.96-999 ?-999 ?-999 ? O4 SO4 G 98 mILE^G 62 46.29 88.53 11.80 45.61 87.80 11.80 46.11 90.85 12.46 46.65 91.94 12.30 46.03 89.86 11.31 44.67 89.96 10.60 3 0 9.93-999 ?-999 ?-999 ? O4 SO4 G 98 mILE^G 63 45.58 90.48 13.63 45.12 89.59 13.61 47.17 91.68 15.18 47.50 92.83 15.47 45.69 91.33 14.82 44.96 90.71 16.06 3 0 9.97-999 ?-999 ?-999 ? O4 SO4 G 98 mGLU^G 64 48.05 90.69 15.14 47.68 89.80 14.87 50.08 91.88 14.46 50.93 92.71 14.79 49.44 90.93 15.47 50.22 89.62 15.53 2 0 10.39-999 ?-999 ?-999 ? O4 SO4 G 98 mMETG 65 49.64 91.77 13.21 48.91 91.10 13.06 49.85 94.02 12.43 50.73 94.89 12.51 50.22 92.58 12.17 49.68 92.18 10.81 2 0 8.30-999 ?-999 ?-999 ? O3 SO4 G 99 mALA^G 66 48.55 94.27 12.58 47.94 93.48 12.57 48.81 96.27 13.94 49.33 97.39 13.82 48.09 95.63 12.75 46.60 95.68 12.90 2 0 10.01-999 ?-999 ?-999 ? O3 SO4 G 99 mASP^G 67 48.91 95.52 15.04 48.46 94.63 14.97 51.05 96.30 15.94 51.58 97.27 16.48 49.61 95.97 16.25 49.55 94.91 17.35 2 0 12.70-999 ?-999 ?-999 ? O3 SO4 G 99 mGLN^G 68 51.69 95.52 15.07 51.13 94.76 14.73 53.26 97.05 13.87 54.31 97.68 13.94 53.08 95.76 14.66 53.61 94.59 13.85 2 0 10.71-999 ?-999 ?-999 ? O3 SO4 G 99 mTHR^G 69 52.21 97.42 13.13 51.37 96.93 13.34 51.90 99.84 12.61 52.51 100.85 12.26 52.31 98.46 12.10 51.46 98.11 10.86 2 0 8.77-999 ?-999 ?-999 ? O4 SO4 G 99 mPHE^G 70 50.87 99.87 13.44 50.58 98.97 13.77 50.51 101.47 15.29 50.85 100.62 16.10 50.23 101.11 13.83 48.71 101.00 13.58 3 0 11.81-999 ?-999 ?-999 ? O4 SO4 G 99 mGLN^G 71 50.37 102.75 15.61 50.36 103.39 14.84 48.79 103.53 17.32 48.08 104.08 16.46 50.25 103.16 17.01 51.20 104.30 17.36 2 0 15.48-999 ?-999 ?-999 ? O4 SO4 G 99 mASN^G 72 48.37 103.22 18.54 49.07 102.80 19.11 45.92 103.10 17.99 45.15 103.95 17.55 47.01 103.46 18.99 46.83 104.89 19.50 2 0 18.16-999 ?-999 ?-999 ? O4 SO4 G 99 mVAL^G 73 45.90 101.82 17.61 46.69 101.29 17.92 44.24 100.09 17.59 44.92 99.11 17.84 44.82 101.26 16.82 45.31 100.83 15.45 3 0 16.45-999 ?-999 ?-999 ? O4 SO4 G 99 mASP^G 74 42.98 100.20 18.00 42.54 101.06 17.74 41.33 98.42 17.86 40.53 99.07 17.16 42.33 99.13 18.76 41.71 99.67 20.06 2 0 17.92-999 ?-999 ?-999 ? O4 SO4 G 98 mILE^G 75 41.41 97.09 17.84 42.04 96.71 18.51 39.37 95.69 17.51 39.38 95.18 18.65 40.63 96.28 16.90 41.48 95.14 16.31 3 0 15.40-999 ?-999 ?-999 ? O4 SO4 G 98 mGLN^G 76 38.30 95.78 16.73 38.44 96.38 15.94 36.85 94.07 15.89 36.70 94.40 14.72 37.05 95.10 16.98 35.88 96.07 16.93 2 0 14.31-999 ?-999 ?-999 ? O4 SO4 H 98 mASN^G 77 36.84 92.82 16.30 37.02 92.71 17.28 35.11 91.41 15.27 34.44 90.99 16.20 36.59 91.70 15.41 37.36 90.47 15.89 2 0 12.50-999 ?-999 ?-999 ? O3 SO4 H 98 mILE^G 78 34.59 91.69 14.08 35.26 91.98 13.40 32.92 90.21 13.17 31.83 89.68 13.35 33.21 91.59 13.78 32.83 92.71 12.80 3 0 9.79-999 ?-999 ?-999 ? O3 SO4 H 98 mGLY^G 79 33.91 89.62 12.48 34.80 90.08 12.51 34.19 87.08 12.37 34.17 86.86 13.59 33.67 88.37 11.76-999.99-999.99-999.99 1 0 8.30-999 ?-999 ?-999 ? O3 SO4 H 98 mGLU^G 80 34.67 86.20 11.49 34.60 86.51 10.54 36.64 85.04 12.50 37.26 86.09 12.43 35.24 84.92 11.89 35.31 84.01 10.67 2 0 10.50-999 ?-999 ?-999 ? O3 SO4 H 98 mTHR^G 81 37.12 83.94 13.10 36.55 83.13 12.96 39.37 83.05 13.13 40.56 83.09 13.41 38.35 83.93 13.87 38.09 83.43 15.32 2 0 7.15-999 ?-999 ?-999 ? O2 SO4 G 98 mGLU^G 82 38.86 82.28 12.17 37.87 82.32 12.09 39.20 81.49 9.87 38.00 81.45 9.61 39.69 81.44 11.30 39.68 79.99 11.77 2 0 -6.00-999 ?-999 ?-999 ? O2 SO4 G 98s mCYH^G 83 40.13 81.56 8.94 41.07 81.62 9.28 40.52 80.50 6.70 41.76 80.31 6.83 39.79 81.56 7.53 40.05 82.92 6.92 2 0 8.73-999 ?-999 ?-999 ? O2 SO4 G 98 mVAL^G 84 39.74 79.86 5.82 38.78 80.16 5.85 40.48 79.44 3.54 39.56 79.86 2.83 40.21 78.83 4.90 39.18 77.70 4.69 3 0 10.86-999 ?-999 ?-999 ? O2 SO4 G 98 mVAL^G 85 41.77 79.48 3.19 42.40 79.11 3.88 42.70 78.82 1.14 43.83 78.35 1.30 42.22 80.01 1.93 43.38 81.00 2.09 3 0 13.09-999 ?-999 ?-999 ? O2 SO4 G 98 mGLU^G 86 41.82 78.32 0.29 40.94 78.80 0.27 42.66 77.70 -1.85 42.13 78.66 -2.42 42.11 77.17 -0.54 40.83 76.36 -0.78 2 0 15.84-999 ?-999 ?-999 ? O2 SO4 G 98 mPHE^G 87 43.74 77.08 -2.30 44.11 76.38 -1.69 43.93 76.36 -4.61 44.47 75.25 -4.61 44.33 77.41 -3.58 45.86 77.53 -3.46 3 0 18.63-999 ?-999 ?-999 ? O2 SO4 G 98 mLYS^G 88 42.96 76.70 -5.45 42.60 77.62 -5.29 43.40 75.88 -7.69 43.95 76.93 -8.01 42.47 75.81 -6.49 41.04 76.20 -6.91 2 0 21.71-999 ?-999 ?-999 ? O3 SO4 H 98 mTHR^G 89 43.56 74.74 -8.36 43.02 73.97 -8.01 44.05 75.46 -10.75 44.92 75.81 -11.55 44.46 74.64 -9.50 44.85 73.16 -9.84 2 0 24.06-999 ?-999 ?-999 ? O2 SO4 G 99 mPRO^G 90 42.73 75.77 -10.93 42.09 75.36 -10.28 43.31 77.82 -12.27 43.33 78.79 -11.51 42.33 76.66 -12.03 40.96 77.17 -11.58 3 0 24.10-999 ?-999 ?-999 ? O1 SO4 H 98 mLYS^G 91 44.11 77.69 -13.33 43.90 76.89 -13.89 45.56 79.60 -12.52 46.34 79.27 -11.63 45.20 78.63 -13.66 44.88 79.41 -14.93 2 0 23.29-999 ?-999 ?-999 ? O2 SO4 G 99 mMETH 1 37.71 110.68 25.64 38.53 111.14 25.29 35.33 110.10 25.20 34.74 111.17 25.05 36.49 109.99 26.18 36.11 110.49 27.60 2 0 12.33-999 ?-999 ?-999 ? O1 SO4 H 99 mSER^H 2 35.00 108.98 24.56 35.52 108.18 24.87 32.71 108.22 23.95 32.60 107.83 25.11 34.01 108.91 23.49 34.61 108.11 22.35 2 0 9.46-999 ?-999 ?-999 ? O1 SO4 H 99 mASP^H 3 31.73 108.09 23.06 31.89 108.56 22.19 30.61 105.93 22.77 31.21 105.72 21.73 30.54 107.32 23.36 29.26 107.97 22.81 2 0 8.81-999 ?-999 ?-999 ? O3 SO4 H 99 mTHR^H 4 29.95 104.99 23.43 29.47 105.28 24.26 28.57 103.28 22.49 27.61 103.43 23.24 29.96 103.65 22.94 30.51 102.70 23.97 2 0 11.37-999 ?-999 ?-999 ? O3 SO4 H 99 mLEU^H 5 28.50 102.82 21.23 29.39 102.77 20.78 27.20 100.93 20.33 28.07 100.36 19.61 27.25 102.42 20.59 27.04 103.19 19.28 3 0 11.52-999 ?-999 ?-999 ? O3 SO4 H 99 mTYR^H 6 26.17 100.33 20.93 25.62 100.97 21.45 24.76 98.69 19.83 23.72 99.37 19.83 25.85 98.92 20.88 25.34 98.42 22.26 3 0 15.13-999 ?-999 ?-999 ? O3 SO4 H 99 mILE^H 7 25.01 97.73 18.96 25.88 97.26 19.09 23.83 95.90 17.98 24.76 95.08 18.19 24.08 97.39 17.90 24.64 97.76 16.51 3 0 15.45-999 ?-999 ?-999 ? O4 SO4 H 98 mLYS^H 8 22.57 95.56 17.85 21.94 96.33 17.77 21.34 94.06 16.53 20.13 94.31 16.52 22.14 94.19 17.82 21.28 93.89 19.05 2 0 14.90-999 ?-999 ?-999 ? O1 SO4 E 100 mMETH 9 21.99 93.70 15.44 22.98 93.59 15.51 20.27 92.30 14.34 20.61 91.31 14.98 21.22 93.51 14.23 22.12 93.42 13.02 2 0 13.22-999 ?-999 ?-999 ? O2 SO4 H 98 mASP^H 10 19.08 92.42 13.74 18.84 93.36 13.51 18.74 90.34 12.33 19.51 90.75 11.46 18.20 91.27 13.45 16.83 91.76 13.01 2 0 14.48-999 ?-999 ?-999 ? O2 SO4 H 98 mGLN^H 11 18.26 89.10 12.31 17.66 88.89 13.08 17.76 88.41 10.03 18.20 88.21 8.92 18.60 88.13 11.26 18.29 86.72 11.78 2 0 13.21-999 ?-999 ?-999 ? O2 SO4 H 98 mALA^H 12 16.54 88.87 10.21 16.37 89.19 11.14 14.38 89.77 9.44 13.94 89.81 10.58 15.56 88.87 9.10 15.08 87.46 8.75 2 0 14.10-999 ?-999 ?-999 ? O4 SO4 A 101 mVAL^H 13 13.90 90.51 8.44 14.26 90.24 7.54 12.06 91.71 7.40 12.52 91.86 6.27 12.96 91.60 8.62 13.72 92.93 8.88 3 0 14.43-999 ?-999 ?-999 ? O3 SO4 D 98 mGLU^H 14 10.76 91.61 7.64 10.53 91.27 8.56 9.51 93.46 6.77 9.50 93.99 7.88 9.77 91.96 6.66 8.48 91.19 6.93 2 0 13.63-999 ?-999 ?-999 ? O4 SO4 A 101 mILE^H 15 9.35 94.15 5.64 9.67 93.69 4.82 7.79 95.78 4.52 7.84 95.12 3.47 8.77 95.50 5.68 9.80 96.69 5.79 3 0 15.57-999 ?-999 ?-999 ? O3 SO4 D 98 mTHR^H 16 6.92 96.77 4.71 6.88 97.10 5.66 6.21 98.83 3.48 5.22 99.51 3.26 6.10 97.30 3.62 4.61 96.84 3.74 2 0 17.34-999 ?-999 ?-999 ? O3 SO4 D 98 mLYS^H 17 7.43 99.38 3.61 8.16 98.71 3.77 8.28 101.36 2.21 7.99 102.49 1.80 7.67 100.83 3.53 8.50 101.33 4.73 2 0 16.66-999 ?-999 ?-999 ? O4 SO4 D 98 mLYS^H 18 9.13 100.55 1.56 9.18 99.64 1.98 11.13 101.76 0.77 11.85 102.32 -0.05 9.91 100.94 0.35 9.07 101.67 -0.71 2 0 13.56-999 ?-999 ?-999 ? O4 SO4 D 98 mGLN^H 19 11.35 101.79 2.08 10.74 101.22 2.62 12.75 101.98 4.00 12.01 102.11 4.97 12.40 102.60 2.65 11.90 104.03 2.79 2 0 13.08-999 ?-999 ?-999 ? O4 SO4 D 98 mVAL^H 20 13.87 101.28 4.04 14.35 101.19 3.17 15.26 101.67 5.98 16.11 102.26 5.34 14.33 100.70 5.29 15.08 99.38 5.06 3 0 12.41-999 ?-999 ?-999 ? O3 SO4 D 98 mTHR^H 21 15.07 101.85 7.29 14.23 101.43 7.63 16.80 101.61 8.97 16.46 100.42 8.98 16.01 102.60 8.14 15.30 103.52 9.14 2 0 14.38-999 ?-999 ?-999 ? O3 SO4 D 98 mVAL^H 22 17.83 102.11 9.66 17.99 103.08 9.48 17.80 100.78 11.76 17.97 99.62 12.15 18.63 101.32 10.60 19.77 102.15 11.16 3 0 14.70-999 ?-999 ?-999 ? O1 SO4 D 98 mGLY^H 23 16.89 101.61 12.27 16.96 102.55 11.92 15.03 100.03 12.84 14.54 99.29 13.70 15.89 101.21 13.25-999.99-999.99-999.99 1 0 17.83-999 ?-999 ?-999 ? O3 SO4 D 98 mASP^H 24 14.85 99.82 11.54 15.33 100.47 10.95 14.78 97.39 11.14 14.23 96.29 11.18 13.98 98.71 11.06 13.48 98.95 9.63 2 0 16.03-999 ?-999 ?-999 ? O3 SO4 D 98 mVAL^H 25 16.08 97.56 11.20 16.37 98.50 11.37 17.81 96.16 12.31 18.43 95.10 12.43 17.00 96.46 11.03 17.84 96.80 9.79 3 0 14.20-999 ?-999 ?-999 ? O3 SO4 D 98 mALA^H 26 17.78 97.07 13.28 17.18 97.85 13.12 18.13 97.52 15.79 17.47 98.57 15.76 18.61 96.86 14.49 20.07 97.26 14.22 2 0 15.86-999 ?-999 ?-999 ? O2 SO4 H 98 mLYS^H 27 18.51 96.90 16.91 18.84 95.97 16.77 19.68 98.32 18.53 20.80 97.89 18.20 18.44 97.54 18.23 18.24 96.50 19.33 2 0 13.92-999 ?-999 ?-999 ? O1 SO4 E 100 mLEU^H 28 19.49 99.48 19.18 18.54 99.68 19.41 20.64 100.77 20.93 19.58 101.03 21.47 20.63 100.34 19.49 20.59 101.61 18.64 3 0 15.30-999 ?-999 ?-999 ? O3 SO4 H 99 mGLN^H 29 21.84 100.87 21.52 22.58 100.45 20.99 23.27 102.41 22.89 24.42 101.99 22.64 22.04 101.53 22.83 22.18 100.54 23.96 2 0 14.47-999 ?-999 ?-999 ? O3 SO4 H 99 mCYH^H 30 23.02 103.63 23.34 22.04 103.85 23.41 23.67 105.42 24.89 22.54 105.90 24.97 24.08 104.57 23.70 24.38 105.44 22.50 2 0 11.62-999 ?-999 ?-999 ? O3 SO4 H 99 mLYS^H 31 24.58 105.60 25.85 25.38 105.01 25.79 23.91 107.94 26.22 23.03 108.64 26.73 24.35 106.62 26.88 25.58 106.84 27.78 2 0 12.26-999 ?-999 ?-999 ? O3 SO4 H 99 mASN^H 32 24.53 108.25 25.08 25.28 107.63 24.83 22.95 109.07 23.39 23.11 108.58 22.27 24.14 109.40 24.28 25.32 109.91 23.42 2 0 8.91-999 ?-999 ?-999 ? O3 SO4 H 99 mLYS^H 33 21.76 109.32 23.90 21.79 109.68 24.84 20.52 109.82 21.85 19.97 109.34 20.88 20.52 109.10 23.17 19.31 109.58 23.98 2 0 10.52-999 ?-999 ?-999 ? O3 SO4 H 99 mASN^H 34 21.15 110.99 21.83 21.56 111.27 22.70 21.90 110.99 19.52 21.58 111.14 18.35 21.22 111.78 20.62 21.92 113.11 20.87 2 0 7.86-999 ?-999 ?-999 ? O3 SO4 H 99 mILE^H 35 22.81 110.11 19.89 23.02 110.07 20.87 22.44 108.26 18.33 22.23 108.20 17.11 23.43 109.27 18.88 24.75 108.66 19.35 3 0 6.53-999 ?-999 ?-999 ? O3 SO4 H 99 mTHR^H 36 21.81 107.51 19.23 22.09 107.68 20.17 19.65 107.18 18.06 19.24 106.69 17.02 20.79 106.52 18.84 20.28 105.68 20.07 2 0 10.27-999 ?-999 ?-999 ? O3 SO4 H 99 mASN^H 37 19.19 108.33 18.53 19.61 108.64 19.39 18.57 109.43 16.39 17.79 109.31 15.44 18.15 109.04 17.81 17.63 110.24 18.63 2 0 11.02-999 ?-999 ?-999 ? O3 SO4 H 99 mARG^H 38 19.82 109.86 16.22 20.37 109.93 17.06 20.37 108.95 13.97 19.64 108.88 12.97 20.30 110.18 14.88 21.59 111.00 14.90 2 0 -8.74-999 ?-999 ?-999 ? O2 SO4 H 99s mLEU^H 39 21.19 107.96 14.33 21.71 108.16 15.16 19.97 105.93 13.42 19.70 105.36 12.38 21.29 106.71 13.57 22.33 105.81 14.21 3 0 10.19-999 ?-999 ?-999 ? O2 SO4 H 99 mLYS^H 40 19.16 105.89 14.47 19.52 106.33 15.29 17.17 105.64 13.11 16.63 104.79 12.40 17.86 105.24 14.41 16.99 105.69 15.59 2 0 13.57-999 ?-999 ?-999 ? O2 SO4 H 99 mSER^H 41 17.25 106.92 12.77 17.90 107.45 13.31 16.95 107.28 10.28 16.20 107.53 9.33 16.42 107.46 11.71 16.09 108.93 11.97 2 0 13.89-999 ?-999 ?-999 ? O2 SO4 H 99 mMETH 42 18.21 106.86 10.14 18.63 106.55 10.99 18.54 105.70 7.87 18.56 104.53 8.27 18.88 106.86 8.83 20.39 106.93 8.99 2 0 13.35-999 ?-999 ?-999 ? O2 SO4 H 99 mLYS^H 43 18.29 106.07 6.61 18.29 107.06 6.50 19.25 104.24 5.13 20.40 104.68 5.20 18.04 105.14 5.49 17.58 105.94 4.23 2 0 13.11-999 ?-999 ?-999 ? O1 SO4 D 98 mLEU^H 44 18.99 103.02 4.69 18.01 102.78 4.69 19.95 101.87 2.76 20.87 102.15 2.02 20.04 102.13 4.24 19.94 100.80 4.97 3 0 9.50-999 ?-999 ?-999 ? O1 SO4 D 98 mLEU^H 45 18.85 101.31 2.32 18.20 101.01 3.03 17.17 101.22 0.60 16.33 101.05 1.47 18.63 101.14 0.91 19.26 99.86 0.38 3 0 7.40-999 ?-999 ?-999 ? O4 SO4 D 98 mGLU^H 46 16.87 101.53 -0.66 17.67 101.67 -1.24 15.08 100.38 -1.93 15.76 99.35 -1.84 15.50 101.65 -1.13 15.33 102.95 -1.92 2 0 8.78-999 ?-999 ?-999 ? O4 SO4 D 98 mASP^H 47 13.97 100.46 -2.68 13.65 101.40 -2.81 13.89 98.71 -4.56 14.44 97.61 -4.55 13.29 99.28 -3.26 11.78 99.55 -3.44 2 0 9.25-999 ?-999 ?-999 ? O4 SO4 D 98 mTHR^H 48 13.74 99.43 -5.67 13.28 100.31 -5.52 15.68 99.29 -7.19 16.40 98.55 -7.86 14.20 98.95 -6.98 13.35 99.52 -8.16 2 0 8.96-999 ?-999 ?-999 ? O4 SO4 D 98 mARG^H 54 14.53 90.67 -2.32 14.04 90.83 -3.17 16.63 91.04 -1.05 17.48 90.73 -1.90 15.23 90.43 -1.07 15.34 88.94 -0.77 2 0 8.20-999 ?-999 ?-999 ? O3 SO4 D 98 mTYR^H 55 16.85 91.89 -0.06 16.10 91.97 0.60 18.81 92.22 1.30 18.21 91.83 2.31 18.06 92.65 0.06 17.72 94.13 0.17 3 0 5.06-999 ?-999 ?-999 ? O3 SO4 D 98 mILE^H 56 20.12 92.30 1.26 20.50 92.68 0.42 21.85 92.90 2.93 22.77 93.34 2.24 20.90 91.84 2.39 21.57 90.46 2.09 3 0 5.36-999 ?-999 ?-999 ? O3 SO4 D 98 mVAL^H 57 21.61 93.33 4.17 20.85 92.85 4.61 23.50 93.84 5.70 23.24 92.99 6.56 22.39 94.41 4.80 21.44 95.34 5.64 3 0 6.82-999 ?-999 ?-999 ? O3 SO4 D 98 mSER^H 58 24.74 94.31 5.49 24.80 94.95 4.72 26.02 94.91 7.46 25.84 96.11 7.27 25.88 93.93 6.31 27.17 93.95 5.48 2 0 -4.67-999 ?-999 ?-999 ? O2 SO4 H 98s mILE^H 59 26.36 94.42 8.66 26.35 93.43 8.72 27.82 96.36 9.44 27.78 97.47 9.95 26.71 95.33 9.77 27.05 94.57 11.08 3 0 6.83-999 ?-999 ?-999 ? O4 SO4 H 98 mMETH 60 28.75 96.02 8.55 28.67 95.08 8.24 29.23 98.22 7.42 29.83 99.29 7.47 29.80 96.97 8.10 30.76 96.28 7.14 2 0 5.34-999 ?-999 ?-999 ? O4 SO4 H 98 mLYS^H 61 28.08 98.09 6.80 27.70 97.16 6.79 26.90 100.10 7.26 26.89 101.28 7.11 27.43 99.20 6.21 26.27 98.72 5.38 2 0 7.01-999 ?-999 ?-999 ? O4 SO4 H 98 mILE^H 62 26.41 99.52 8.32 26.42 98.52 8.32 27.09 101.00 10.16 26.96 102.14 10.66 25.92 100.35 9.39 24.98 99.58 10.35 3 0 9.85-999 ?-999 ?-999 ? O4 SO4 H 98 mILE^H 63 28.22 100.29 10.24 28.19 99.40 9.79 29.92 102.00 10.20 30.11 103.05 10.78 29.40 100.79 10.96 30.45 99.70 11.15 3 0 10.11-999 ?-999 ?-999 ? O4 SO4 H 98 mGLU^H 64 30.10 101.85 8.90 29.98 100.90 8.61 29.53 104.16 8.12 30.02 105.27 8.19 30.44 102.95 7.98 30.38 102.47 6.53 2 0 10.45-999 ?-999 ?-999 ? O4 SO4 H 98 mMETH 65 28.22 103.95 8.15 27.95 102.99 8.09 27.48 105.84 9.56 27.51 107.06 9.53 27.28 105.06 8.27 25.83 104.58 8.19 2 0 11.42-999 ?-999 ?-999 ? O2 SO4 H 99 mALA^H 66 27.57 105.13 10.68 27.34 104.16 10.58 29.36 106.38 11.82 29.59 107.50 12.30 27.97 105.73 11.93 27.99 104.70 13.00 2 0 8.99-999 ?-999 ?-999 ? O2 SO4 H 99 mASP^H 67 30.32 105.70 11.21 30.07 104.81 10.82 31.60 107.64 10.40 32.23 108.61 10.81 31.63 106.32 11.17 32.73 105.39 10.65 2 0 8.89-999 ?-999 ?-999 ? O1 SO4 H 99 mGLN^H 68 30.86 107.67 9.30 30.40 106.80 9.08 29.92 109.93 9.21 30.10 111.11 8.94 30.73 108.86 8.50 30.13 108.49 7.15 2 0 8.90-999 ?-999 ?-999 ? O2 SO4 H 99 mTHR^H 69 29.07 109.55 10.15 29.15 108.59 10.42 28.53 111.15 12.05 28.29 112.33 12.26 28.11 110.49 10.71 26.76 109.80 10.81 2 0 -5.76-999 ?-999 ?-999 ? O2 SO4 H 99s mPHE^H 70 29.16 110.38 12.93 29.36 109.47 12.57 31.05 110.94 14.44 31.83 110.22 13.79 29.52 110.82 14.27 28.95 109.86 15.32 3 0 -3.39-999 ?-999 ?-999 ? O1 SO4 H 99s mGLN^H 71 31.46 111.85 15.31 30.74 112.28 15.86 33.54 111.27 16.43 34.71 110.92 16.25 32.87 112.18 15.41 33.06 113.64 15.79 2 0 -3.05-999 ?-999 ?-999 ? O1 SO4 H 99s mASN^H 72 32.81 110.89 17.48 31.84 111.09 17.41 32.68 109.04 19.22 32.37 109.02 20.42 33.44 110.24 18.61 33.78 111.27 19.69 2 0 5.22-999 ?-999 ?-999 ? O1 SO4 H 99 mVAL^H 73 32.43 108.04 18.37 32.87 108.14 17.48 32.34 105.66 18.31 32.74 105.53 17.18 31.61 106.92 18.69 30.31 106.99 17.84 3 0 7.23-999 ?-999 ?-999 ? O1 SO4 H 99 mASP^H 74 32.51 104.71 19.23 32.38 104.99 20.18 31.73 102.39 18.99 30.88 102.58 19.86 32.85 103.37 18.77 34.15 102.84 19.32 2 0 10.84-999 ?-999 ?-999 ? O1 SO4 H 99 mILE^H 75 31.74 101.39 18.12 32.55 101.34 17.54 31.15 99.14 18.58 32.27 98.67 18.33 30.69 100.46 17.99 30.28 100.27 16.52 3 0 13.23-999 ?-999 ?-999 ? O1 SO4 H 99 mGLN^H 76 30.25 98.56 19.34 29.49 99.15 19.61 29.17 96.44 19.18 28.00 96.73 19.49 30.38 97.18 19.75 30.45 97.04 21.27 2 0 15.82-999 ?-999 ?-999 ? O4 SO4 H 98 mASN^H 77 29.47 95.50 18.29 30.44 95.38 18.09 28.02 93.59 18.57 28.84 92.79 18.97 28.45 94.71 17.67 28.92 94.12 16.34 2 0 13.44-999 ?-999 ?-999 ? O4 SO4 H 98 mILE^H 78 26.72 93.53 18.86 26.13 94.19 18.40 25.57 91.40 19.02 25.61 90.25 19.45 26.23 92.53 19.79 25.21 93.13 20.79 3 0 15.89-999 ?-999 ?-999 ? O4 SO4 H 98 mGLY^H 79 24.97 91.74 17.89 25.19 92.65 17.54 24.65 90.17 15.98 25.86 89.88 15.91 24.06 90.82 17.21-999.99-999.99-999.99 1 0 14.42-999 ?-999 ?-999 ? O4 SO4 H 98 mGLU^H 80 23.78 89.94 15.02 22.84 90.22 15.24 25.06 90.25 12.91 25.17 91.44 13.18 24.17 89.33 13.75 22.90 88.96 12.98 2 0 11.38-999 ?-999 ?-999 ? O2 SO4 H 98 mTHR^H 81 25.69 89.68 11.89 25.55 88.70 11.78 25.86 90.72 9.63 26.39 91.47 8.78 26.52 90.48 11.00 27.91 89.86 10.82 2 0 7.82-999 ?-999 ?-999 ? O2 SO4 H 98 mGLU^H 82 24.72 90.08 9.42 24.42 89.54 10.21 22.52 90.06 8.51 22.12 89.29 9.41 23.99 90.18 8.16 24.39 89.07 7.16 2 0 -6.78-999 ?-999 ?-999 ? O2 SO4 H 98s mCYH^H 83 21.72 90.84 7.81 22.19 91.42 7.14 19.68 90.77 6.63 20.10 91.49 5.73 20.28 90.85 7.99 19.86 92.15 8.64 2 0 9.61-999 ?-999 ?-999 ? O2 SO4 H 98 mVAL^H 84 18.73 89.88 6.48 18.55 89.32 7.29 16.77 90.61 5.30 15.87 90.38 6.12 18.00 89.75 5.23 17.65 88.26 4.93 3 0 9.68-999 ?-999 ?-999 ? O3 SO4 D 98 mVAL^H 85 16.74 91.63 4.45 17.58 91.75 3.92 14.69 92.10 3.12 15.17 91.97 1.99 15.57 92.48 4.32 15.97 93.95 4.24 3 0 9.45-999 ?-999 ?-999 ? O3 SO4 D 98 mGLU^H 86 13.39 91.95 3.38 13.16 92.11 4.34 11.27 92.57 2.24 10.61 92.86 3.24 12.42 91.57 2.34 11.87 90.14 2.56 2 0 11.17-999 ?-999 ?-999 ? O3 SO4 D 98 mPHE^H 87 11.05 93.09 1.05 11.71 92.82 0.35 8.71 93.21 0.30 8.77 92.54 -0.73 9.93 93.99 0.79 10.32 95.03 -0.25 3 0 12.66-999 ?-999 ?-999 ? O3 SO4 D 98 mLYS^H 88 7.61 93.30 1.05 7.71 93.91 1.84 5.59 93.25 -0.39 5.70 94.47 -0.58 6.39 92.58 0.72 5.53 92.37 1.97 2 0 13.46-999 ?-999 ?-999 ? O4 SO4 A 101 mTHR^H 89 4.81 92.44 -1.11 4.89 91.50 -0.78 4.39 93.97 -3.18 3.54 94.67 -3.75 3.93 92.81 -2.25 2.43 93.01 -1.79 2 0 14.77-999 ?-999 ?-999 ? O4 SO4 A 101 mPRO^H 90 5.72 94.14 -3.38 6.28 93.34 -3.17 5.28 96.39 -4.50 4.86 97.34 -3.82 6.27 95.40 -3.88 7.30 94.93 -4.91 3 0 15.82-999 ?-999 ?-999 ? O4 SO4 D 98