HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-FEB-10 3LWC COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 14-131; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHIZOBIUM LEGUMINOSARUM; SOURCE 3 ORGANISM_TAXID: 216596; SOURCE 4 STRAIN: BV. VICIAE STR. 3841; SOURCE 5 GENE: RL1159; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 16 5 HET MSE A 18 16 HET MSE A 69 8 HET MSE A 75 16 HET MSE A 101 16 HET SO4 A 1 5 HET SO4 A 2 5 HET EDO A 3 4 SITE 1 AC1 7 LYS A 20 ARG A 81 VAL A 91 THR A 92 SITE 1 AC2 3 ARG A 19 GLY A 41 ASN A 42 SITE 1 AC3 4 PRO A 95 GLY A 96 HOH A 132 HOH A 136 mMETA 16 40.86 55.09 25.98 40.01 55.26 25.48 42.31 53.34 27.05 43.40 52.79 26.86 42.14 54.84 26.72 42.21 55.70 28.00 2 0 11.05-999 ?-999 ?-999 ? O1 SO4 A 2 mLYS.A 17 41.25 52.69 27.54 40.45 53.27 27.69 40.24 50.49 27.06 39.19 51.04 26.70 41.31 51.24 27.83 41.13 50.94 29.33 2 0 10.99-999 ?-999 ?-999 ? O1 SO4 A 2 mMETA 18 40.50 49.21 26.81 41.39 48.90 27.15 38.29 48.14 26.97 38.40 47.88 28.18 39.56 48.34 26.11 40.26 47.01 25.81 2 0 11.47-999 ?-999 ?-999 ? O1 SO4 A 2 mARG.A 19 37.12 48.27 26.35 37.19 48.40 25.36 34.87 47.32 26.31 34.82 47.37 25.09 35.84 48.21 27.08 35.25 49.64 27.18 2 0 -9.03-999 ?-999 ?-999 ? O1 SO4 A 2s mLYS.A 20 34.05 46.56 27.02 34.24 46.55 28.01 31.64 46.37 26.82 31.45 46.84 27.97 32.99 45.79 26.43 33.07 44.33 26.92 2 0 -10.50-999 ?-999 ?-999 ? O1 SO4 A 2s mPHE.A 21 30.73 46.35 25.87 31.08 46.00 25.00 28.38 45.72 25.63 28.67 45.00 24.66 29.33 46.79 26.10 29.04 48.08 25.36 3 0 9.74-999 ?-999 ?-999 ? O1 SO4 A 2 mTHR~A 22 27.22 45.61 26.29 27.14 46.17 27.12 24.80 45.47 25.99 24.71 46.49 26.71 26.16 44.76 25.83 26.07 43.43 26.60 2 0 8.34-999 ?-999 ?-999 ? O2 EDO A 3 mILE~A 23 23.77 44.92 25.34 23.95 44.07 24.86 21.94 45.62 26.79 21.15 46.53 27.12 22.48 45.55 25.37 21.49 44.86 24.40 3 0 7.40-999 ?-999 ?-999 ? O2 EDO A 3 mALA~A 24 22.33 44.71 27.67 22.92 43.99 27.29 22.33 46.09 29.74 21.67 46.55 30.69 21.92 44.78 29.07 22.49 43.58 29.86 2 0 4.85-999 ?-999 ?-999 ? C2 EDO A 3 mASP~A 25 23.41 46.72 29.28 23.86 46.26 28.52 22.88 49.12 29.62 22.97 50.11 30.32 23.88 47.98 29.84 25.24 48.38 29.23 2 0 8.16-999 ?-999 ?-999 ? C2 EDO A 3 mALA~A 26 22.01 49.02 28.61 22.09 48.16 28.11 19.76 49.91 29.10 19.11 50.87 29.58 21.04 50.08 28.29 20.74 50.07 26.81 2 0 9.76-999 ?-999 ?-999 ? C2 EDO A 3 mSER~A 27 19.39 48.65 29.32 19.99 47.95 28.92 16.97 48.73 29.29 16.03 49.34 29.80 18.18 48.36 30.09 18.18 49.14 31.39 2 0 7.87-999 ?-999 ?-999 ? C2 EDO A 3 mLEU~A 28 16.98 48.35 28.02 17.70 47.70 27.76 14.57 48.64 27.68 13.59 48.62 26.93 15.99 48.88 27.11 16.21 48.32 25.68 3 0 9.99-999 ?-999 ?-999 ? C2 EDO A 3 mGLU~A 29 14.46 48.58 29.02 15.33 48.73 29.50 12.84 49.09 31.05 11.66 49.18 31.40 13.17 48.32 29.72 13.04 46.83 29.99 2 0 10.38-999 ?-999 ?-999 ? C2 EDO A 3 mARG~A 30 13.82 49.58 31.82 14.75 49.26 31.63 12.78 51.51 32.02 12.25 52.54 32.49 13.48 50.51 32.88 14.72 51.16 33.48 2 0 11.88-999 ?-999 ?-999 ? C2 EDO A 3 mSER.A 31 12.77 51.16 30.74 12.90 50.19 30.56 11.27 51.85 29.05 11.08 50.97 28.21 12.61 52.10 29.70 13.82 52.05 28.78 2 0 13.67-999 ?-999 ?-999 ? C2 EDO A 3 mPRO.A 32 10.29 52.60 29.55 10.53 53.01 30.43 9.27 53.26 27.51 10.31 53.83 27.21 9.02 52.82 28.95 8.46 53.99 29.78 3 0 16.55-999 ?-999 ?-999 ? C2 EDO A 3 mGLY.A 33 8.34 52.99 26.61 7.62 52.35 26.89 8.21 52.74 24.14 8.62 51.57 24.12 8.42 53.64 25.32-999.99-999.99-999.99 1 0 18.39-999 ?-999 ?-999 ? C2 EDO A 3 mGLN.A 34 7.58 53.30 23.12 7.21 54.21 23.32 8.80 52.47 21.20 9.04 51.45 20.53 7.44 52.65 21.84 6.52 53.49 20.95 2 0 18.69-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU^A 35 9.67 53.47 21.42 9.26 54.27 21.85 11.89 53.72 22.35 11.39 54.26 23.37 11.07 53.44 21.07 11.40 54.51 20.01 2 0 18.16-999 ?-999 ?-999 ? O3 SO4 A 1 mALA^A 36 13.18 53.37 22.26 13.42 52.89 21.42 15.51 53.52 22.78 15.88 52.40 22.39 14.12 53.69 23.34 13.92 52.81 24.55 2 0 16.29-999 ?-999 ?-999 ? C2 EDO A 3 mASP^A 37 16.27 54.63 22.78 15.80 55.43 23.17 18.48 55.21 23.40 18.40 56.39 23.76 17.65 54.70 22.26 17.74 55.63 21.07 2 0 14.81-999 ?-999 ?-999 ? O3 SO4 A 2 mILE^A 38 19.26 54.34 24.00 19.33 53.46 23.52 21.45 54.44 25.12 21.91 53.38 24.65 19.94 54.62 25.25 19.37 53.74 26.36 3 0 11.49-999 ?-999 ?-999 ? O3 SO4 A 2 mSER^A 39 22.20 55.47 25.52 21.69 56.26 25.85 24.18 54.46 26.54 23.66 54.42 27.67 23.68 55.38 25.48 24.27 56.76 25.85 2 0 8.03-999 ?-999 ?-999 ? O3 SO4 A 2 mVAL^A 40 25.21 53.70 26.20 25.48 53.79 25.24 27.35 53.20 27.38 27.97 52.71 28.31 25.90 52.81 27.14 25.79 51.34 26.73 3 0 6.50-999 ?-999 ?-999 ? O2 SO4 A 2 mGLY^A 41 27.92 54.08 26.56 27.34 54.41 25.82 29.65 55.72 26.00 29.10 55.96 24.94 29.32 54.48 26.77-999.99-999.99-999.99 1 0 -3.40-999 ?-999 ?-999 ? O1 SO4 A 2s mASN^A 42 30.56 56.52 26.56 30.81 56.28 27.50 32.63 57.39 25.72 33.30 57.17 26.74 31.13 57.63 25.81 30.83 58.95 26.53 2 0 -3.77-999 ?-999 ?-999 ? O1 SO4 A 2s mLEU^A 43 33.12 57.36 24.50 32.45 57.64 23.80 35.32 58.18 23.93 34.81 59.17 23.40 34.51 56.94 24.22 34.54 55.98 23.02 3 0 5.90-999 ?-999 ?-999 ? O1 SO4 A 2 mGLY.A 50 35.63 64.26 21.01 36.44 64.81 20.78 33.25 64.37 21.61 33.27 65.54 21.23 34.44 63.46 21.34-999.99-999.99-999.99 1 0 11.14-999 ?-999 ?-999 ? O3 SO4 A 2 mPRO.A 51 32.19 63.85 22.25 31.47 64.52 22.44 31.73 61.57 21.43 30.99 61.99 20.56 32.05 62.45 22.65 30.85 62.48 23.60 3 0 8.82-999 ?-999 ?-999 ? O3 SO4 A 2 mILE^A 52 32.35 60.40 21.37 33.14 60.33 21.97 31.06 58.43 21.41 31.56 57.94 22.43 31.88 59.33 20.50 33.06 58.61 19.86 3 0 9.31-999 ?-999 ?-999 ? O1 SO4 A 2 mTHR^A 53 29.79 58.25 21.09 29.54 58.61 20.19 28.40 56.29 21.37 28.11 56.22 20.17 28.86 57.58 21.99 27.67 58.50 22.25 2 0 7.76-999 ?-999 ?-999 ? O1 SO4 A 2 mILE^A 54 28.33 55.25 22.17 28.67 55.41 23.09 26.49 53.71 22.51 26.42 53.93 23.73 27.78 53.98 21.72 28.80 52.82 21.89 3 0 8.43-999 ?-999 ?-999 ? O1 SO4 A 2 mGLY^A 55 25.48 53.20 21.82 25.69 53.03 20.86 23.49 51.75 21.81 23.95 51.17 20.84 24.19 52.93 22.41-999.99-999.99-999.99 1 0 10.25-999 ?-999 ?-999 ? O1 SO4 A 2 mTYR^A 56 22.35 51.42 22.39 22.17 51.92 23.24 20.04 50.96 21.75 19.64 51.80 22.57 21.45 50.41 21.85 21.43 49.15 22.72 3 0 13.19-999 ?-999 ?-999 ? O2 EDO A 3 mGLY^A 57 19.31 50.49 20.75 19.78 49.84 20.16 16.95 49.74 20.50 17.30 48.61 20.12 17.92 50.90 20.55-999.99-999.99-999.99 1 0 14.64-999 ?-999 ?-999 ? O2 EDO A 3 mARG^A 58 15.72 49.99 20.96 15.65 50.87 21.44 13.46 49.85 20.10 13.24 51.03 20.36 14.58 49.08 20.80 14.08 48.55 22.15 2 0 14.27-999 ?-999 ?-999 ? O2 EDO A 3 mTYR^A 59 12.75 49.15 19.20 13.11 48.24 19.00 10.47 48.64 18.70 10.66 47.47 18.33 11.56 49.67 18.57 11.82 49.96 17.10 3 0 13.77-999 ?-999 ?-999 ? O3 SO4 A 1 mALA.A 60 9.31 49.06 19.21 9.33 49.99 19.56 7.68 47.93 17.79 7.95 48.72 16.91 8.14 48.19 19.23 7.03 48.85 20.04 2 0 13.90-999 ?-999 ?-999 ? O3 SO4 A 1 mPRO.A 61 6.92 46.86 17.57 6.77 46.27 18.36 5.55 47.77 15.73 4.74 48.35 16.45 6.36 46.61 16.24 5.48 45.38 16.48 3 0 11.41-999 ?-999 ?-999 ? O3 SO4 A 1 mGLY.A 62 5.74 48.08 14.45 6.54 47.66 14.02 4.93 50.42 14.11 3.89 51.13 13.97 4.86 48.97 13.76-999.99-999.99-999.99 1 0 12.09-999 ?-999 ?-999 ? O3 SO4 A 1 mGLN.A 63 6.06 50.91 14.50 6.83 50.27 14.50 6.84 53.03 13.88 7.34 52.48 12.87 6.10 52.28 14.90 6.80 52.40 16.19 2 0 14.47-999 ?-999 ?-999 ? O3 SO4 A 1 mSER^A 64 6.95 54.32 14.16 6.59 54.65 15.03 7.73 56.51 13.75 7.01 57.01 14.62 7.57 55.15 13.22 6.76 55.22 11.95 2 0 15.74-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU^A 65 8.78 57.09 13.27 9.31 56.55 12.62 10.02 59.08 12.72 10.72 58.43 11.96 9.08 58.42 13.68 9.65 58.44 15.03 3 0 18.61-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR^A 66 9.98 60.39 12.75 9.40 60.76 13.48 11.51 62.19 12.63 10.96 62.85 13.53 10.73 61.20 11.82 9.81 61.92 10.84 2 0 20.68-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU^A 67 12.79 62.33 12.34 13.08 61.78 11.55 14.73 63.80 12.18 15.26 63.11 11.31 13.68 63.19 13.09 14.37 62.44 14.25 2 0 22.95-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR^A 68 15.08 65.05 12.41 14.45 65.54 13.00 17.43 65.25 12.70 17.44 65.52 13.90 16.27 65.63 11.83 16.22 67.16 11.72 2 0 23.98-999 ?-999 ?-999 ? O3 SO4 A 2 mMETA 69 18.44 64.58 12.12 18.35 64.46 11.13 20.37 65.22 13.55 20.81 66.12 12.87 19.55 64.10 12.92 20.49 63.29 12.04 2 0 20.87-999 ?-999 ?-999 ? O3 SO4 A 2 mALA.A 70 20.54 65.14 14.87 20.08 64.37 15.29 22.84 65.85 15.54 23.63 66.73 15.81 21.34 66.12 15.61 20.90 66.15 17.09 2 0 18.65-999 ?-999 ?-999 ? O3 SO4 A 2 mVAL.A 71 23.22 64.65 15.08 22.45 64.13 14.70 24.77 63.12 13.97 23.77 62.67 13.43 24.60 64.13 15.12 24.83 63.43 16.51 3 0 16.92-999 ?-999 ?-999 ? O3 SO4 A 2 mASP^A 72 25.99 62.76 13.55 26.76 63.30 13.90 25.73 60.36 13.44 26.02 60.29 14.65 26.10 61.62 12.64 27.52 61.50 12.11 2 0 18.04-999 ?-999 ?-999 ? O3 SO4 A 2 mASP^A 73 25.07 59.40 12.81 24.88 59.61 11.85 24.94 56.98 12.57 24.42 56.95 11.46 24.69 58.17 13.49 23.21 58.30 13.87 2 0 17.16-999 ?-999 ?-999 ? O1 SO4 A 2 mVAL^A 74 25.77 56.03 12.99 26.24 56.28 13.84 25.19 53.70 13.10 25.56 53.38 14.25 25.97 54.76 12.30 27.46 54.38 12.23 3 0 17.69-999 ?-999 ?-999 ? O1 SO4 A 2 mMETA 75 24.15 53.14 12.50 24.08 53.34 11.52 23.03 50.92 12.59 22.64 50.78 11.43 23.19 52.31 13.22 21.84 53.03 13.26 2 0 16.70-999 ?-999 ?-999 ? O4 SO4 A 1 mILE^A 76 23.30 49.88 13.38 23.53 50.14 14.32 22.06 47.79 13.47 21.81 47.84 14.69 23.26 48.49 12.88 24.57 47.74 13.16 3 0 13.95-999 ?-999 ?-999 ? O4 SO4 A 1 mVAL^A 77 21.27 47.14 12.64 21.53 47.22 11.67 20.65 45.04 13.61 21.46 44.38 12.94 20.12 46.39 13.11 19.05 46.23 12.02 3 0 10.69-999 ?-999 ?-999 ? O4 SO4 A 1 mLEU^A 78 20.20 44.64 14.78 19.57 45.29 15.21 19.50 42.33 15.26 19.81 41.14 15.08 20.59 43.37 15.40 20.95 43.58 16.87 3 0 10.90-999 ?-999 ?-999 ? O4 SO4 A 1 mGLU^A 79 18.25 42.72 15.44 18.17 43.70 15.64 15.95 42.60 14.75 15.88 43.82 14.91 17.10 41.82 15.36 16.70 41.31 16.73 2 0 8.57-999 ?-999 ?-999 ? O4 SO4 A 1 mGLY^A 80 15.03 41.92 14.10 15.19 40.93 14.05 14.25 43.30 12.26 15.10 42.85 11.46 13.88 42.57 13.52-999.99-999.99-999.99 1 0 6.21-999 ?-999 ?-999 ? O3 SO4 A 1 mARG^A 81 13.59 44.42 12.01 13.00 44.73 12.76 13.28 46.56 10.86 12.26 46.83 11.50 13.75 45.12 10.74 12.98 44.41 9.66 2 0 -5.45-999 ?-999 ?-999 ? O3 SO4 A 1s mLEU^A 82 14.05 47.47 10.25 14.91 47.09 9.91 13.68 49.26 8.62 14.45 48.70 7.83 13.68 48.88 10.09 14.69 49.79 10.81 3 0 8.48-999 ?-999 ?-999 ? O3 SO4 A 1 mSER^A 83 12.82 50.18 8.25 12.07 50.30 8.90 13.38 52.35 7.38 12.92 52.88 8.40 12.97 50.94 7.01 11.70 50.96 6.23 2 0 10.15-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL^A 84 14.30 52.92 6.61 14.61 52.34 5.87 14.68 55.04 5.54 15.13 54.58 4.47 14.81 54.27 6.84 16.27 54.27 7.33 3 0 13.75-999 ?-999 ?-999 ? O3 SO4 A 1 mSER^A 85 14.02 56.19 5.63 13.75 56.42 6.56 14.21 58.44 4.63 14.06 59.01 5.71 13.74 57.02 4.44 12.26 57.08 4.17 2 0 16.60-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR.A 86 14.71 59.01 3.55 14.99 58.36 2.84 13.83 60.87 2.34 13.01 60.06 1.87 14.85 60.44 3.40 16.24 60.76 2.93 2 0 20.29-999 ?-999 ?-999 ? O3 SO4 A 1 mASP.A 87 13.85 62.14 1.97 14.42 62.75 2.52 13.49 61.71 -0.40 12.66 61.12 -1.10 13.05 62.55 0.83 13.14 64.06 0.59 2 0 22.82-999 ?-999 ?-999 ? O3 SO4 A 1 mGLY.A 88 14.79 61.61 -0.64 15.37 62.00 0.08 15.27 59.45 -1.94 15.31 58.89 -3.03 15.30 60.98 -1.85-999.99-999.99-999.99 1 0 22.62-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU^A 89 15.25 58.73 -0.81 15.13 59.28 0.01 14.71 56.52 0.33 14.43 57.15 1.36 15.40 57.25 -0.86 16.89 56.87 -0.89 2 0 18.92-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR^A 90 14.42 55.22 0.18 14.44 54.91 -0.77 15.00 53.13 1.20 15.20 52.57 0.11 14.11 54.34 1.30 12.63 53.84 1.32 2 0 15.17-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL^A 91 15.55 52.70 2.33 15.41 53.33 3.10 15.65 50.64 3.58 14.97 51.18 4.45 16.27 51.45 2.45 17.76 51.66 2.75 3 0 -12.72-999 ?-999 ?-999 ? O3 SO4 A 1s mTHR^A 92 15.85 49.33 3.55 16.28 48.98 2.71 16.68 47.83 5.23 17.56 47.38 4.48 15.46 48.51 4.68 14.36 47.54 4.34 2 0 -9.07-999 ?-999 ?-999 ? O3 SO4 A 1s mALA^A 93 16.73 47.69 6.55 15.92 48.06 7.02 17.36 45.98 8.13 16.52 46.22 9.03 17.83 47.08 7.23 18.63 48.10 8.04 2 0 8.49-999 ?-999 ?-999 ? O4 SO4 A 1 mGLY.A 94 17.84 44.77 7.88 18.37 44.72 7.03 18.90 43.31 9.50 19.87 44.07 9.48 17.64 43.63 8.71-999.99-999.99-999.99 1 0 5.65-999 ?-999 ?-999 ? O4 SO4 A 1 mPRO.A 95 18.91 42.19 10.21 18.09 41.62 10.09 21.35 41.88 10.37 21.51 41.32 9.29 20.01 41.83 11.08 19.66 40.41 11.56 3 0 -7.43-999 ?-999 ?-999 ? O4 SO4 A 1s mGLY.A 96 22.29 42.60 10.97 21.97 43.02 11.82 23.83 43.88 9.49 24.98 44.09 9.06 23.64 42.75 10.44-999.99-999.99-999.99 1 0 -10.72-999 ?-999 ?-999 ? O4 SO4 A 1s mGLU.A 97 22.79 44.59 9.08 21.94 44.33 9.54 22.92 47.01 8.77 22.33 47.24 9.83 22.86 45.65 8.09 21.67 45.52 7.12 2 0 10.92-999 ?-999 ?-999 ? O4 SO4 A 1 mILE^A 98 23.68 47.90 8.15 23.99 47.58 7.26 23.41 50.32 7.88 23.42 50.29 6.64 24.04 49.21 8.71 25.58 49.36 8.69 3 0 14.07-999 ?-999 ?-999 ? O4 SO4 A 1 mVAL^A 99 22.89 51.32 8.58 22.82 51.14 9.57 23.21 53.73 8.57 23.19 53.90 9.80 22.46 52.56 7.93 20.94 52.78 8.03 3 0 15.57-999 ?-999 ?-999 ? O4 SO4 A 1 mTYR^A 100 23.89 54.51 7.74 23.93 54.14 6.81 23.49 56.88 7.90 22.99 57.03 6.78 24.51 55.77 8.14 25.76 56.03 7.32 3 0 19.38-999 ?-999 ?-999 ? O4 SO4 A 1 mMETA 101 23.15 57.60 8.97 23.53 57.25 9.82 23.12 59.99 9.24 23.59 60.11 10.38 22.28 58.78 8.88 21.08 58.65 9.81 2 0 20.77-999 ?-999 ?-999 ? O3 SO4 A 1 mPRO^A 102 23.33 60.91 8.28 22.89 60.73 7.40 23.45 63.19 9.32 22.23 63.39 9.20 24.16 62.07 8.57 24.57 62.58 7.18 3 0 22.46-999 ?-999 ?-999 ? O3 SO4 A 2 mLYS^A 103 24.24 63.91 10.09 25.18 63.58 10.13 23.05 66.04 9.85 23.53 66.30 8.73 23.77 65.09 10.79 24.97 65.80 11.43 2 0 21.33-999 ?-999 ?-999 ? O3 SO4 A 2 mGLY^A 104 21.89 66.51 10.30 21.61 66.14 11.18 20.14 66.92 8.52 19.36 67.70 7.95 21.11 67.47 9.54-999.99-999.99-999.99 1 0 24.19-999 ?-999 ?-999 ? O3 SO4 A 2 mGLU^A 105 20.20 65.62 8.27 20.93 65.14 8.75 18.01 64.63 8.18 18.12 64.26 9.34 19.26 64.96 7.36 19.86 63.67 6.79 2 0 25.21-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR^A 106 16.85 64.76 7.55 16.92 65.16 6.64 15.22 62.98 7.70 15.12 62.71 6.49 15.58 64.37 8.17 14.50 65.37 7.84 2 0 23.77-999 ?-999 ?-999 ? O3 SO4 A 1 mVAL^A 107 15.15 62.07 8.65 15.25 62.44 9.57 13.67 60.15 8.99 13.34 60.56 10.12 14.95 60.67 8.35 16.12 59.81 8.84 3 0 20.02-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR^A 108 12.95 59.27 8.30 13.26 59.16 7.35 12.27 57.10 9.10 12.79 56.46 8.17 11.83 58.53 8.88 10.64 58.53 7.94 2 0 17.64-999 ?-999 ?-999 ? O3 SO4 A 1 mILE^A 109 12.13 56.63 10.33 11.77 57.32 10.95 11.18 54.53 11.04 10.39 55.02 11.83 12.47 55.25 10.73 13.39 55.22 11.94 3 0 14.63-999 ?-999 ?-999 ? O3 SO4 A 1 mARG^A 110 10.94 53.41 10.39 11.69 53.17 9.76 10.12 51.19 10.95 10.88 50.52 10.23 9.72 52.60 10.56 8.89 52.56 9.27 2 0 12.15-999 ?-999 ?-999 ? O3 SO4 A 1 mSER^A 111 9.57 50.73 12.07 9.00 51.42 12.54 8.74 48.46 11.91 7.60 48.88 11.64 9.75 49.39 12.59 9.49 49.46 14.10 2 0 9.87-999 ?-999 ?-999 ? O3 SO4 A 1 mHIS^A 112 9.14 47.22 11.63 10.09 47.03 11.87 7.51 45.40 12.06 7.49 45.77 13.23 8.24 46.24 11.00 9.01 45.46 9.94 3 0 7.06-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU^A 113 6.89 44.30 11.65 7.15 43.99 10.74 6.50 42.91 13.71 5.76 42.53 14.62 5.90 43.63 12.50 5.04 42.66 11.66 2 0 7.88-999 ?-999 ?-999 ? O3 SO4 A 1 mGLU^A 114 7.81 42.73 13.72 8.26 43.07 12.89 9.36 43.12 15.60 10.17 42.76 16.44 8.53 42.10 14.84 9.41 40.92 14.36 2 0 7.70-999 ?-999 ?-999 ? O3 SO4 A 1 mGLY^A 115 9.15 44.40 15.34 8.42 44.58 14.69 11.39 45.40 15.53 11.72 44.84 14.48 9.95 45.43 15.98-999.99-999.99-999.99 1 0 9.40-999 ?-999 ?-999 ? O3 SO4 A 1 mALA^A 116 12.27 45.97 16.33 11.89 46.40 17.14 14.54 46.17 17.25 14.10 46.83 18.20 13.69 45.94 16.01 14.05 46.99 14.93 2 0 9.70-999 ?-999 ?-999 ? O3 SO4 A 1 mLEU^A 117 15.76 45.64 17.23 15.89 44.96 16.51 17.98 46.52 17.31 18.28 45.94 16.26 16.83 46.02 18.17 17.32 44.83 19.00 3 0 12.51-999 ?-999 ?-999 ? O3 SO4 A 1 mTHR^A 118 18.67 47.53 17.81 18.32 47.85 18.70 20.96 48.37 18.13 20.78 48.44 19.36 19.81 48.13 17.15 19.49 49.48 16.52 2 0 14.01-999 ?-999 ?-999 ? O4 SO4 A 1 mALA^A 119 22.15 48.53 17.57 22.20 48.13 16.66 23.65 50.40 17.37 23.38 50.42 16.17 23.28 49.22 18.21 24.51 48.28 18.40 2 0 15.10-999 ?-999 ?-999 ? O1 SO4 A 2 mTYR^A 120 24.29 51.38 17.95 24.45 51.26 18.93 25.89 53.23 17.79 26.19 53.11 18.98 24.70 52.54 17.18 23.53 53.52 17.04 3 0 14.06-999 ?-999 ?-999 ? O1 SO4 A 2 mVAL^A 121 26.56 54.01 16.93 26.25 53.94 15.98 27.34 56.26 16.76 27.03 56.37 15.57 27.64 54.89 17.33 28.99 54.41 16.80 3 0 12.40-999 ?-999 ?-999 ? O1 SO4 A 2 mTHR^A 122 27.43 57.29 17.60 27.60 57.03 18.55 28.56 59.42 17.32 29.37 59.10 18.19 27.27 58.68 17.13 26.13 59.41 17.81 2 0 12.99-999 ?-999 ?-999 ? O1 SO4 A 2 mTYR^A 123 28.77 60.44 16.50 28.09 60.60 15.79 29.72 62.62 16.22 28.78 62.86 15.45 29.96 61.24 16.71 31.16 60.61 16.03 3 0 13.56-999 ?-999 ?-999 ? O3 SO4 A 2 mPRO^A 124 30.56 63.54 16.70 31.29 63.21 17.30 31.22 65.26 15.13 32.11 64.49 14.74 30.37 64.92 16.35 30.90 65.64 17.59 3 0 15.27-999 ?-999 ?-999 ? O3 SO4 A 2 mHIS^A 125 30.92 66.40 14.54 30.00 66.74 14.73 32.95 67.77 14.56 32.61 68.58 15.44 31.90 67.08 13.68 31.19 68.09 12.78 3 0 18.74-999 ?-999 ?-999 ? O3 SO4 A 2