HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-NOV-06 2O35 COMPND HYPOTHETICAL PROTEIN DUF1244; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SINORHIZOBIUM MELILOTI; SOURCE 3 ORGANISM_TAXID: 382; SOURCE 4 STRAIN: 1021; SOURCE 5 GENE: R02792, SMC04008; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21DE3; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET VECTOR AUTHOR Y.KIM,A.JOACHIMIAK,E.EVDOKIMOVA,M.KUDRITSKA,A.EDWARDS,A.SAVCHENKO, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 36 16 HET MSE A 61 8 HET MSE A 73 8 HET MSE B 36 8 HET MSE B 61 8 HET MSE B 73 8 HET MG A 201 1 HET MG B 201 1 SITE 1 AC1 3 MSE A 36 CYS A 42 CYS A 45 SITE 1 AC2 5 MSE B 36 PHE B 41 CYS B 42 ASN B 44 mSER.A 2 -13.15 51.07 5.13 -12.31 51.27 5.62 -14.41 49.32 3.88 -14.81 48.38 4.58 -14.42 50.77 4.40 -14.63 51.79 3.26 2 0 25.79-999 ?-999 ?-999 ? MG MG B 201 mGLU.A 3 -13.96 49.17 2.63 -13.93 50.02 2.11 -12.09 47.70 2.52 -11.49 46.65 2.29 -13.55 47.89 2.07 -13.62 48.03 0.56 2 0 27.14-999 ?-999 ?-999 ? MG MG B 201 mILE.A 4 -11.54 48.72 3.17 -12.15 49.51 3.28 -10.20 48.19 5.13 -10.77 48.85 6.01 -10.17 48.69 3.68 -9.46 50.08 3.53 3 0 24.58-999 ?-999 ?-999 ? MG MG B 201 mSER~A 5 -9.60 47.03 5.36 -9.16 46.61 4.57 -8.63 47.12 7.65 -7.77 47.92 7.23 -9.59 46.42 6.67 -9.19 44.96 6.53 2 0 26.62-999 ?-999 ?-999 ? MG MG B 201 mPRO~A 6 -8.80 46.86 8.98 -9.60 46.30 9.20 -6.42 46.99 9.67 -5.48 47.78 9.93 -7.88 47.34 10.01 -8.33 46.58 11.26 3 0 25.95-999 ?-999 ?-999 ? MG MG B 201 mGLU~A 7 -6.21 45.82 9.08 -7.01 45.28 8.82 -4.22 46.07 7.61 -3.02 46.37 7.61 -4.86 45.44 8.86 -4.57 43.95 9.11 2 0 26.05-999 ?-999 ?-999 ? MG MG B 201 mGLN~A 8 -5.04 46.38 6.62 -5.96 45.99 6.70 -4.22 48.62 6.00 -3.15 49.08 5.65 -4.63 47.22 5.53 -5.70 47.28 4.45 2 0 23.55-999 ?-999 ?-999 ? MG MG B 201 mARG~A 9 -5.06 49.27 6.81 -5.93 48.79 6.96 -3.38 50.57 8.13 -2.57 51.47 7.95 -4.72 50.56 7.42 -5.84 51.03 8.40 2 0 21.05-999 ?-999 ?-999 ? MG MG B 201 mTHR~A 10 -3.13 49.55 8.94 -3.87 48.88 8.98 -0.74 49.42 8.74 0.25 50.13 8.95 -1.91 49.42 9.69 -1.95 48.10 10.54 2 0 21.91-999 ?-999 ?-999 ? MG MG B 201 mALA~A 11 -0.84 48.58 7.70 -1.65 48.01 7.73 0.43 49.89 6.01 1.59 50.27 5.85 0.15 48.52 6.61 -0.34 47.54 5.45 2 0 21.32-999 ?-999 ?-999 ? MG MG B 201 mPHE~A 12 -0.63 50.61 5.66 -1.51 50.23 5.95 0.07 52.95 5.86 0.89 53.75 5.45 -0.48 51.85 4.93 -1.83 52.30 4.34 3 0 17.88-999 ?-999 ?-999 ? MG MG B 201 mGLU~A 13 -0.40 52.97 7.09 -1.07 52.25 7.25 1.46 53.71 8.45 2.21 54.65 8.52 0.01 53.94 8.11 -0.84 53.74 9.38 2 0 16.82-999 ?-999 ?-999 ? MG MG B 201 mALA~A 14 1.88 52.44 8.60 1.17 51.75 8.46 4.15 52.51 7.77 5.24 53.08 8.01 3.26 52.13 8.92 3.40 50.62 9.31 2 0 18.40-999 ?-999 ?-999 ? MG MG B 201 mALA~A 15 3.75 52.19 6.52 2.89 51.70 6.45 4.74 54.06 5.18 5.84 54.51 4.81 4.56 52.56 5.35 3.96 51.93 4.03 2 0 16.80-999 ?-999 ?-999 ? MG MG B 201 mVAL~A 16 3.69 54.82 5.46 2.87 54.31 5.73 4.67 56.83 6.47 5.46 57.74 6.20 3.73 56.27 5.37 2.31 56.91 5.51 3 0 13.23-999 ?-999 ?-999 ? MG MG B 201 mPHE~A 17 4.60 56.28 7.68 3.86 55.61 7.80 6.97 56.37 8.34 7.84 57.26 8.49 5.53 56.65 8.73 5.18 55.91 10.03 3 0 14.43-999 ?-999 ?-999 ? MG MG B 201 mARG~A 18 7.25 55.19 7.79 6.47 54.57 7.69 9.15 55.76 6.26 10.37 55.99 6.15 8.61 54.87 7.38 8.70 53.44 6.91 2 0 16.03-999 ?-999 ?-999 ? MG MG B 201 mARG~A 19 8.24 56.23 5.41 7.31 55.89 5.58 8.83 58.55 4.93 9.65 59.28 4.43 8.54 57.15 4.32 7.30 57.26 3.42 2 0 13.01-999 ?-999 ?-999 ? MG MG B 201 mLEU~A 20 8.12 58.93 5.98 7.42 58.27 6.27 9.76 60.20 7.23 10.50 61.17 7.10 8.38 60.21 6.63 7.35 60.50 7.74 3 0 11.20-999 ?-999 ?-999 ? MG MG B 201 mLEU~A 21 10.07 59.10 7.92 9.34 58.41 7.94 12.45 59.02 7.62 13.43 59.73 7.90 11.32 58.88 8.58 11.32 57.48 9.24 3 0 14.54-999 ?-999 ?-999 ? MG MG B 201 mGLU~A 22 12.34 58.38 6.47 11.48 57.89 6.34 13.53 59.81 4.86 14.64 60.25 4.52 13.42 58.41 5.50 13.25 57.31 4.44 2 0 14.86-999 ?-999 ?-999 ? MG MG B 201 mHIS~A 23 12.40 60.50 4.72 11.57 60.02 5.01 13.05 62.86 5.16 13.58 63.87 4.73 12.39 61.87 4.19 10.96 62.33 3.89 3 0 11.52-999 ?-999 ?-999 ? MG MG B 201 mLEU~A 24 12.95 62.60 6.46 12.40 61.79 6.66 15.09 63.12 7.60 15.88 64.01 7.93 13.60 63.43 7.49 12.92 63.26 8.85 3 0 12.90-999 ?-999 ?-999 ? MG MG B 201 mARG~A 25 15.46 61.88 7.30 14.69 61.25 7.18 17.56 62.20 6.02 18.70 62.66 6.16 16.87 61.48 7.18 16.99 59.97 7.02 2 0 15.87-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 26 16.86 62.25 4.88 16.03 61.69 4.91 17.42 64.49 4.07 18.50 65.06 3.91 17.24 63.04 3.69 16.13 62.99 2.62 2 0 14.91-999 ?-999 ?-999 ? MG MG B 201 mARG~A 27 16.35 65.08 4.60 15.59 64.46 4.78 17.02 66.82 6.22 16.49 67.53 7.08 16.30 66.51 4.90 14.85 67.04 4.96 2 0 13.32-999 ?-999 ?-999 ? MG MG B 201 mSER.A 28 18.23 66.29 6.37 18.51 65.71 5.60 19.45 68.03 7.78 20.04 68.37 8.82 19.06 66.54 7.56 20.30 65.64 7.55 2 0 15.39-999 ?-999 ?-999 ? MG MG A 201 mASP.A 29 19.13 68.89 6.82 18.74 68.45 6.01 18.23 71.05 7.75 18.35 72.23 8.11 19.33 70.36 6.92 19.32 70.98 5.53 2 0 16.18-999 ?-999 ?-999 ? MG MG A 201 mVAL.A 30 17.15 70.31 8.01 17.19 69.39 7.62 16.26 70.46 10.26 16.39 69.30 10.64 16.01 70.79 8.79 14.67 70.16 8.31 3 0 12.96-999 ?-999 ?-999 ? MG MG A 201 mGLN~A 31 16.33 71.51 11.07 16.11 72.38 10.62 15.49 71.02 13.29 14.37 71.46 13.04 16.69 71.42 12.47 17.16 72.78 12.97 2 0 10.59-999 ?-999 ?-999 ? MG MG A 201 mASN~A 32 15.74 70.18 14.29 16.70 69.88 14.35 14.05 71.01 15.83 12.83 71.14 15.85 14.69 69.76 15.21 15.24 68.83 16.29 2 0 6.88-999 ?-999 ?-999 ? MG MG A 201 mILE~A 33 14.88 71.95 16.28 15.85 71.70 16.20 13.36 73.96 15.97 12.34 74.44 16.49 14.40 73.22 16.85 15.56 74.17 17.28 3 0 7.50-999 ?-999 ?-999 ? MG MG A 201 mASP~A 34 13.60 74.05 14.66 14.44 73.60 14.36 11.42 73.98 13.48 10.36 74.56 13.32 12.68 74.76 13.78 13.38 75.21 12.50 2 0 9.53-999 ?-999 ?-999 ? MG MG A 201 mLEU~A 35 11.54 72.66 13.43 12.49 72.33 13.47 9.53 71.94 14.56 8.31 71.95 14.46 10.41 71.77 13.32 10.91 70.34 13.25 3 0 7.63-999 ?-999 ?-999 ? MG MG A 201 mMETA 36 10.16 72.06 15.73 11.15 72.05 15.63 8.74 73.55 17.08 7.51 73.61 17.30 9.48 72.20 17.04 10.54 72.10 18.18 2 0 -5.14-999 ?-999 ?-999 ? MG MG A 201s mASN~A 37 9.50 74.62 16.84 10.46 74.40 16.67 7.84 76.28 15.81 7.03 77.21 16.00 8.93 75.99 16.84 10.03 77.05 16.69 2 0 8.65-999 ?-999 ?-999 ? MG MG A 201 mLEU~A 38 7.86 75.56 14.70 8.66 74.96 14.60 5.66 74.71 14.11 4.56 75.17 14.43 6.80 75.66 13.73 7.30 75.35 12.32 3 0 10.38-999 ?-999 ?-999 ? MG MG A 201 mALA~A 39 5.93 73.40 14.12 6.91 73.20 14.08 4.56 71.80 15.56 3.60 71.04 15.71 4.88 72.38 14.16 5.20 71.25 13.17 2 0 8.88-999 ?-999 ?-999 ? MG MG A 201 mGLY~A 40 5.36 72.13 16.57 6.10 72.76 16.35 5.55 70.11 18.03 5.19 69.43 19.01 5.12 71.58 17.89-999.99-999.99-999.99 1 0 6.40-999 ?-999 ?-999 ? MG MG A 201 mPHE.A 41 6.31 69.62 17.06 6.40 70.23 16.27 8.26 68.27 16.37 8.48 69.13 15.51 6.94 68.28 17.16 6.01 67.21 16.64 3 0 4.15-999 ?-999 ?-999 ? MG MG A 201 mCYH~A 42 9.12 67.28 16.64 8.82 66.66 17.36 10.80 65.69 15.86 10.00 64.82 16.27 10.39 67.16 15.91 11.47 68.02 16.58 2 0 -4.12-999 ?-999 ?-999 ? MG MG A 201s mARG~A 43 12.02 65.39 15.37 12.52 66.17 15.01 12.56 63.42 16.83 12.27 62.25 17.03 12.52 63.98 15.40 13.88 63.80 14.72 2 0 6.55-999 ?-999 ?-999 ? MG MG A 201 mASN~A 44 12.90 64.24 17.82 13.20 65.15 17.53 11.41 63.47 19.70 11.25 62.52 20.46 12.82 63.79 19.21 13.62 64.71 20.12 2 0 5.10-999 ?-999 ?-999 ? MG MG A 201 mCYH~A 45 10.39 64.22 19.26 10.67 65.01 18.71 8.60 62.58 18.85 7.98 61.70 19.47 9.00 63.88 19.55 8.02 65.02 19.20 2 0 -4.25-999 ?-999 ?-999 ? MG MG A 201s mLEU~A 46 8.96 62.43 17.58 9.39 63.23 17.16 9.31 59.96 17.67 8.63 58.93 17.83 8.73 61.15 16.91 9.25 61.16 15.46 3 0 7.58-999 ?-999 ?-999 ? MG MG A 201 mSER~A 47 10.56 60.07 18.11 10.98 60.95 17.88 10.46 58.75 20.18 10.26 57.63 20.61 11.21 58.97 18.87 12.65 59.31 19.23 2 0 9.16-999 ?-999 ?-999 ? MG MG A 201 mASN~A 48 10.04 59.84 20.82 10.29 60.71 20.40 7.92 59.07 21.81 7.55 58.20 22.56 9.27 59.74 22.04 9.14 61.13 22.70 2 0 8.54-999 ?-999 ?-999 ? MG MG A 201 mTRP~A 49 7.20 59.44 20.75 7.61 60.15 20.17 6.06 57.35 20.16 5.19 56.55 20.45 5.91 58.84 20.48 5.17 59.55 19.32 3 0 10.04-999 ?-999 ?-999 ? MG MG A 201 mTYR~A 50 7.18 56.98 19.53 7.83 57.72 19.36 7.66 54.76 20.42 7.23 53.60 20.58 7.39 55.60 19.15 8.59 55.56 18.21 3 0 12.69-999 ?-999 ?-999 ? MG MG A 201 mARG~A 51 8.49 55.31 21.29 8.90 56.17 20.99 7.42 54.46 23.37 7.20 53.40 23.94 8.73 54.66 22.56 9.74 55.48 23.40 2 0 13.64-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 52 6.58 55.49 23.40 6.90 56.27 22.87 4.36 54.47 23.48 3.64 53.78 24.17 5.31 55.49 24.13 4.72 56.90 24.18 2 0 13.99-999 ?-999 ?-999 ? MG MG A 201 mALA~A 53 4.46 54.28 22.17 5.14 54.87 21.72 4.05 51.91 21.84 3.22 51.03 22.05 3.65 53.29 21.45 3.83 53.45 19.89 2 0 16.08-999 ?-999 ?-999 ? MG MG A 201 mALA~A 54 5.35 51.67 21.87 5.94 52.43 21.58 5.40 50.08 23.79 5.02 48.94 24.09 5.84 50.38 22.32 7.33 50.32 22.18 2 0 18.25-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 55 5.53 51.07 24.69 5.92 51.91 24.32 3.63 50.64 26.23 3.26 49.74 27.01 5.12 50.94 26.09 5.62 52.11 26.95 2 0 18.77-999 ?-999 ?-999 ? MG MG A 201 mALA~A 56 2.82 51.34 25.42 3.29 52.00 24.83 1.01 49.76 24.99 -0.01 49.23 25.45 1.39 51.19 25.40 0.80 52.21 24.45 2 0 19.65-999 ?-999 ?-999 ? MG MG A 201 mSER~A 57 1.88 49.12 24.19 2.69 49.65 23.94 2.36 46.73 24.58 2.45 45.58 24.16 1.67 47.77 23.74 2.20 47.58 22.29 2 0 22.19-999 ?-999 ?-999 ? MG MG A 201 mGLY.A 58 2.87 47.09 25.73 2.82 48.06 25.95 4.93 45.82 26.38 5.46 44.85 26.92 3.44 46.09 26.58-999.99-999.99-999.99 1 0 23.81-999 ?-999 ?-999 ? MG MG A 201 mVAL.A 59 5.60 46.65 25.59 5.06 47.41 25.20 7.86 47.58 25.89 7.83 48.66 25.32 7.03 46.44 25.34 7.27 46.32 23.78 3 0 22.42-999 ?-999 ?-999 ? MG MG A 201 mPRO.A 60 8.65 47.37 26.96 8.64 46.46 27.37 10.56 48.80 26.42 11.02 47.92 25.68 9.47 48.48 27.44 10.13 47.92 28.71 3 0 20.91-999 ?-999 ?-999 ? MG MG A 201 mMETA 61 10.97 50.05 26.36 10.56 50.65 27.05 12.62 51.74 25.88 11.95 52.61 26.42 11.94 50.48 25.36 11.21 50.81 24.05 2 0 18.43-999 ?-999 ?-999 ? MG MG A 201 mSER~A 62 13.93 51.85 25.67 14.34 51.10 25.15 14.54 54.21 25.28 14.08 54.09 24.13 14.66 53.00 26.19 16.14 52.65 26.36 2 0 16.89-999 ?-999 ?-999 ? MG MG A 201 mLYS~A 63 14.94 55.38 25.78 15.17 55.35 26.76 15.92 56.38 23.76 15.52 56.70 22.63 15.03 56.59 24.98 15.57 57.75 25.82 2 0 13.44-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 64 17.11 55.84 23.99 17.28 55.59 24.95 17.67 54.60 21.87 17.93 54.80 20.70 18.09 55.63 22.92 19.50 55.39 23.45 2 0 15.06-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 65 17.01 53.51 22.28 16.95 53.43 23.28 15.45 53.27 20.41 15.52 53.13 19.20 16.44 52.55 21.32 15.76 51.33 22.00 2 0 16.78-999 ?-999 ?-999 ? MG MG A 201 mSER~A 66 14.52 54.04 20.98 14.56 54.11 21.98 14.23 55.69 19.16 13.78 55.86 18.04 13.54 54.73 20.14 12.44 55.43 20.95 2 0 13.72-999 ?-999 ?-999 ? MG MG A 201 mARG~A 67 15.31 56.31 19.60 15.58 56.04 20.53 16.78 56.63 17.65 16.70 57.07 16.52 16.02 57.30 18.78 16.93 58.17 19.64 2 0 12.32-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 68 17.48 55.54 17.95 17.55 55.38 18.93 17.12 54.31 15.79 17.50 54.39 14.64 18.07 54.66 16.93 18.61 53.38 17.57 2 0 15.86-999 ?-999 ?-999 ? MG MG A 201 mILE~A 69 15.90 53.92 16.14 15.77 53.84 17.13 14.46 54.84 14.30 14.36 54.69 13.09 14.84 53.65 15.18 13.54 53.15 15.90 3 0 15.86-999 ?-999 ?-999 ? MG MG A 201 mVAL~A 70 14.19 55.99 14.91 14.28 55.96 15.90 14.98 57.78 13.32 14.81 58.18 12.15 13.80 57.19 14.15 13.14 58.26 15.09 3 0 12.82-999 ?-999 ?-999 ? MG MG A 201 mTYR~A 71 16.16 57.81 13.91 16.21 57.36 14.81 18.00 57.58 12.26 18.66 58.07 11.33 17.28 58.47 13.28 18.25 59.02 14.33 3 0 13.70-999 ?-999 ?-999 ? MG MG A 201 mGLY~A 72 17.87 56.27 12.44 17.26 56.02 13.19 20.03 55.22 11.99 20.85 54.77 11.20 18.57 55.29 11.61-999.99-999.99-999.99 1 0 17.43-999 ?-999 ?-999 ? MG MG A 201 mMETA 73 20.35 55.69 13.20 19.58 56.09 13.70 21.63 56.07 15.20 20.64 56.65 15.61 21.69 55.64 13.74 22.63 56.58 12.95 2 0 18.09-999 ?-999 ?-999 ? MG MG A 201 mPRO~A 74 22.70 55.80 15.98 23.40 55.20 15.60 22.53 57.92 17.23 23.15 58.58 16.39 22.74 56.40 17.31 24.17 56.10 17.80 3 0 17.42-999 ?-999 ?-999 ? MG MG A 201 mTYR~A 75 21.67 58.47 18.09 21.18 57.79 18.65 22.75 60.78 18.20 22.82 61.79 17.50 21.46 59.93 18.19 20.61 60.29 19.42 3 0 14.11-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 76 23.72 60.34 18.99 23.49 59.48 19.44 25.83 61.12 17.88 26.48 62.14 17.63 25.01 61.02 19.18 25.81 60.36 20.33 2 0 16.56-999 ?-999 ?-999 ? MG MG A 201 mGLU~A 77 25.78 60.07 17.07 25.30 59.29 17.48 25.59 60.97 14.76 26.20 61.55 13.86 26.34 60.05 15.73 26.38 58.62 15.19 2 0 18.64-999 ?-999 ?-999 ? MG MG A 201 mTRP~A 78 24.27 61.10 14.91 23.87 60.48 15.59 23.83 63.54 14.54 23.88 64.45 13.71 23.52 62.08 14.12 22.03 61.80 14.23 3 0 15.85-999 ?-999 ?-999 ? MG MG A 201 mARG~A 79 24.01 63.74 15.84 23.94 62.92 16.40 25.58 65.65 15.76 25.87 66.84 15.94 24.30 65.05 16.40 24.41 64.92 17.92 2 0 15.02-999 ?-999 ?-999 ? MG MG A 201 mTHR.A 80 26.30 64.82 14.99 25.92 63.89 14.96 27.25 65.43 12.75 26.84 64.46 12.00 27.51 65.21 14.26 28.63 64.16 14.45 2 0 18.61-999 ?-999 ?-999 ? MG MG A 201 mSER.B 2 12.32 44.85 24.74 11.42 45.05 25.13 13.70 43.93 22.73 13.88 44.68 21.77 13.68 44.54 24.15 14.56 43.76 25.14 2 0 24.10-999 ?-999 ?-999 ? MG MG A 201 mGLU.B 3 13.54 42.61 22.60 13.44 42.15 23.48 12.15 41.87 20.59 11.21 41.20 21.03 13.52 41.89 21.28 13.98 40.46 21.42 2 0 26.36-999 ?-999 ?-999 ? MG MG A 201 mILE.B 4 12.06 42.54 19.45 12.94 42.74 19.03 10.53 42.27 17.51 11.43 42.23 16.68 10.78 42.95 18.87 10.78 44.49 18.76 3 0 25.07-999 ?-999 ?-999 ? MG MG A 201 mSER~B 5 9.33 41.75 17.28 8.67 41.83 18.03 8.79 42.14 14.96 8.49 43.32 15.26 9.02 41.10 16.04 7.81 40.15 16.18 2 0 27.18-999 ?-999 ?-999 ? MG MG A 201 mPRO~B 6 8.92 41.72 13.68 9.29 40.80 13.55 7.07 43.03 12.66 6.76 44.13 12.26 8.54 42.59 12.57 8.75 41.71 11.31 3 0 26.48-999 ?-999 ?-999 ? MG MG A 201 mGLU~B 7 6.17 42.18 13.17 6.52 41.28 13.42 4.65 43.72 14.43 3.92 44.67 14.26 4.76 42.62 13.31 3.83 41.44 13.60 2 0 26.73-999 ?-999 ?-999 ? MG MG A 201 mGLN~B 8 5.40 43.62 15.52 5.92 42.76 15.57 6.01 46.01 15.95 5.39 47.05 16.11 5.44 44.68 16.54 6.20 44.25 17.79 2 0 23.98-999 ?-999 ?-999 ? MG MG A 201 mARG~B 9 7.15 45.94 15.27 7.58 45.04 15.29 6.64 47.83 13.75 6.45 49.04 13.89 7.71 47.10 14.56 8.85 46.66 13.62 2 0 21.69-999 ?-999 ?-999 ? MG MG A 201 mTHR~B 10 5.95 47.09 12.90 6.18 46.12 12.91 3.76 48.26 12.85 3.24 49.31 12.46 4.93 47.64 12.06 4.43 46.52 11.07 2 0 22.40-999 ?-999 ?-999 ? MG MG A 201 mALA~B 11 3.31 47.58 13.90 3.75 46.69 14.02 2.74 49.40 15.43 1.98 50.33 15.49 2.27 48.08 14.79 1.96 47.03 15.91 2 0 21.97-999 ?-999 ?-999 ? MG MG A 201 mPHE~B 12 4.02 49.49 15.79 4.57 48.69 15.56 4.68 51.86 15.51 4.48 52.99 15.89 4.51 50.70 16.47 5.83 50.51 17.20 3 0 18.47-999 ?-999 ?-999 ? MG MG A 201 mGLU~B 13 5.07 51.56 14.27 5.34 50.60 14.15 3.72 53.06 12.90 3.50 54.27 12.77 5.11 52.54 13.19 5.74 51.89 11.92 2 0 17.55-999 ?-999 ?-999 ? MG MG A 201 mALA~B 14 2.74 52.16 12.74 3.01 51.20 12.84 0.86 53.50 13.56 0.14 54.49 13.30 1.39 52.63 12.43 0.44 51.49 12.20 2 0 19.14-999 ?-999 ?-999 ? MG MG A 201 mALA~B 15 1.17 53.13 14.81 1.81 52.36 14.91 1.21 55.21 16.10 0.53 56.17 16.46 0.58 53.83 15.94 0.70 53.02 17.24 2 0 17.47-999 ?-999 ?-999 ? MG MG A 201 mVAL~B 16 2.52 55.29 15.84 2.94 54.42 15.57 2.75 57.45 14.83 2.63 58.70 15.02 3.24 56.55 15.95 4.74 56.33 15.81 3 0 13.88-999 ?-999 ?-999 ? MG MG A 201 mPHE~B 17 2.46 56.85 13.68 2.69 55.88 13.63 0.47 58.13 13.03 0.20 59.28 12.82 1.84 57.60 12.59 1.69 56.80 11.32 3 0 15.12-999 ?-999 ?-999 ? MG MG A 201 mARG~B 18 -0.37 57.33 13.66 -0.08 56.37 13.73 -1.46 58.96 15.27 -2.35 59.83 15.41 -1.62 57.87 14.18 -2.53 56.77 14.69 2 0 16.45-999 ?-999 ?-999 ? MG MG A 201 mARG~B 19 -0.35 58.94 16.02 0.24 58.15 15.85 0.29 61.32 16.28 -0.20 62.38 16.64 -0.06 60.02 17.00 1.11 59.63 17.89 2 0 13.17-999 ?-999 ?-999 ? MG MG A 201 mLEU~B 20 1.13 61.22 15.26 1.53 60.31 15.15 0.13 62.97 13.84 -0.01 64.19 13.83 1.42 62.35 14.40 2.39 61.99 13.29 3 0 11.66-999 ?-999 ?-999 ? MG MG A 201 mLEU~B 21 -0.79 62.12 13.40 -0.60 61.15 13.56 -2.87 63.36 13.73 -3.43 64.40 13.37 -2.00 62.61 12.73 -2.81 61.48 12.10 3 0 14.29-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 22 -2.97 62.85 14.95 -2.49 61.98 15.07 -3.07 64.82 16.44 -3.75 65.74 16.91 -3.71 63.51 16.03 -3.84 62.61 17.25 2 0 14.95-999 ?-999 ?-999 ? MG MG A 201 mHIS~B 23 -1.76 64.91 16.27 -1.31 64.09 15.93 -1.22 67.17 15.50 -1.36 68.34 15.81 -1.04 66.11 16.56 0.43 65.79 16.70 3 0 11.71-999 ?-999 ?-999 ? MG MG A 201 mLEU~B 24 -1.14 66.79 14.23 -0.97 65.81 14.09 -2.75 68.27 13.10 -2.98 69.44 12.70 -1.31 67.76 13.17 -0.86 67.19 11.84 3 0 13.03-999 ?-999 ?-999 ? MG MG B 201 mARG~B 25 -3.70 67.43 13.53 -3.36 66.52 13.77 -5.39 68.82 14.77 -6.24 69.69 14.62 -5.12 67.82 13.63 -6.04 66.61 13.79 2 0 15.29-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 26 -4.68 68.65 15.88 -4.15 67.81 15.89 -4.12 70.93 16.49 -4.79 71.96 16.52 -4.69 69.61 16.99 -3.85 69.09 18.15 2 0 15.08-999 ?-999 ?-999 ? MG MG A 201 mARG~B 27 -2.88 70.88 16.02 -2.48 69.97 16.04 -2.67 72.46 14.12 -1.87 72.62 13.18 -2.17 72.06 15.51 -0.67 71.82 15.49 2 0 13.58-999 ?-999 ?-999 ? MG MG A 201 mSER.B 28 -4.00 72.61 14.02 -4.46 72.36 14.87 -4.25 74.46 12.35 -4.40 74.79 11.17 -4.72 73.09 12.83 -6.25 73.11 13.10 2 0 15.00-999 ?-999 ?-999 ? MG MG B 201 mASP.B 29 -3.70 75.25 13.29 -3.83 74.89 14.21 -1.69 76.32 12.17 -1.33 77.21 11.40 -2.99 76.51 12.99 -2.66 77.27 14.29 2 0 15.59-999 ?-999 ?-999 ? MG MG B 201 mVAL.B 30 -1.01 75.18 12.32 -1.42 74.56 13.00 -0.02 74.64 10.04 -0.40 73.54 9.61 0.22 74.88 11.55 1.08 73.74 12.15 3 0 12.50-999 ?-999 ?-999 ? MG MG B 201 mGLN~B 31 0.22 75.69 9.26 0.54 76.49 9.78 0.92 74.75 7.02 2.12 74.63 7.29 0.06 75.72 7.81 0.43 77.10 7.33 2 0 10.24-999 ?-999 ?-999 ? MG MG B 201 mASN~B 32 0.32 74.12 6.01 -0.65 74.35 5.91 2.18 73.83 4.38 3.25 73.22 4.25 1.04 73.18 5.13 0.10 72.53 4.12 2 0 6.46-999 ?-999 ?-999 ? MG MG B 201 mILE~B 33 1.93 75.05 3.87 1.00 75.39 4.03 4.15 76.06 4.04 5.29 75.80 3.65 2.95 75.80 3.15 2.46 77.13 2.48 3 0 7.29-999 ?-999 ?-999 ? MG MG B 201 mASP~B 34 3.90 76.55 5.25 2.94 76.79 5.42 5.73 75.40 6.48 6.96 75.38 6.39 4.98 76.71 6.21 4.51 77.48 7.45 2 0 9.43-999 ?-999 ?-999 ? MG MG B 201 mLEU~B 35 4.99 74.30 6.71 4.03 74.50 6.87 6.36 72.61 5.46 7.47 72.07 5.54 5.56 72.94 6.73 4.45 71.88 6.90 3 0 7.14-999 ?-999 ?-999 ? MG MG B 201 mMETB 36 5.79 72.92 4.29 4.88 73.31 4.38 7.78 73.45 2.90 8.83 72.84 2.65 6.46 72.68 3.01 5.55 73.03 1.82 2 0 -5.07-999 ?-999 ?-999 ? MG MG B 201s mASN~B 37 7.67 74.78 3.06 6.72 75.07 3.17 9.89 75.32 4.05 11.07 75.21 3.67 8.79 75.73 3.07 8.31 77.16 3.38 2 0 8.78-999 ?-999 ?-999 ? MG MG B 201 mLEU~B 38 9.51 75.05 5.30 8.54 75.25 5.48 11.02 73.14 6.00 12.25 72.98 6.03 10.44 74.53 6.30 9.81 74.50 7.70 3 0 10.19-999 ?-999 ?-999 ? MG MG B 201 mALA~B 39 10.17 72.15 5.74 9.27 72.45 5.41 10.41 69.81 4.73 10.73 68.61 4.82 10.55 70.74 5.95 9.78 70.15 7.16 2 0 8.54-999 ?-999 ?-999 ? MG MG B 201 mGLY~B 40 9.94 70.37 3.62 9.68 71.33 3.72 8.73 68.57 2.36 8.70 67.69 1.50 9.81 69.63 2.35-999.99-999.99-999.99 1 0 6.26-999 ?-999 ?-999 ? MG MG B 201 mPHE.B 41 7.85 68.63 3.36 8.10 69.28 4.08 5.55 68.64 4.04 5.78 69.72 4.58 6.65 67.82 3.38 6.88 66.47 4.11 3 0 -3.79-999 ?-999 ?-999 ? MG MG B 201s mCYH~B 42 4.33 68.12 3.96 4.27 67.31 3.38 2.16 67.57 4.73 2.47 66.40 4.41 3.19 68.68 4.66 2.65 69.92 3.92 2 0 -3.51-999 ?-999 ?-999 ? MG MG B 201s mARG~B 43 0.93 67.92 5.10 0.81 68.90 5.27 -0.55 66.36 3.85 -1.08 65.25 3.76 -0.14 66.93 5.22 -1.35 67.52 5.94 2 0 5.88-999 ?-999 ?-999 ? MG MG B 201 mASN~B 44 -0.29 67.13 2.78 0.09 68.03 2.99 0.50 65.69 0.90 0.22 64.89 0.01 -0.57 66.66 1.43 -0.82 67.85 0.47 2 0 -4.81-999 ?-999 ?-999 ? MG MG B 201s mCYH~B 45 1.72 65.78 1.43 1.86 66.56 2.03 2.39 63.47 1.85 2.51 62.39 1.28 2.74 64.77 1.11 4.17 65.20 1.45 2 0 -4.17-999 ?-999 ?-999 ? MG MG B 201s mLEU~B 46 1.91 63.61 3.08 1.85 64.56 3.39 0.35 61.71 3.21 0.37 60.51 3.09 1.50 62.46 3.89 1.14 62.90 5.32 3 0 7.26-999 ?-999 ?-999 ? MG MG B 201 mSER~B 47 -0.66 62.45 2.76 -0.57 63.42 2.98 -1.33 61.20 0.75 -1.86 60.14 0.41 -1.79 61.90 2.01 -2.77 63.03 1.59 2 0 8.88-999 ?-999 ?-999 ? MG MG B 201 mASN~B 48 -0.36 61.81 0.07 -0.03 62.65 0.49 0.92 59.99 -0.97 0.73 59.02 -1.70 0.15 61.28 -1.18 1.01 62.33 -1.90 2 0 8.67-999 ?-999 ?-999 ? MG MG B 201 mTRP~B 49 1.77 59.98 0.05 1.83 60.83 0.57 1.62 57.64 0.81 1.89 56.46 0.50 2.54 58.80 0.37 3.55 59.10 1.49 3 0 10.13-999 ?-999 ?-999 ? MG MG B 201 mTYR~B 50 0.56 57.98 1.54 0.49 58.96 1.74 -1.13 56.41 0.78 -1.29 55.20 0.67 -0.39 57.00 1.99 -1.37 57.65 2.95 3 0 12.54-999 ?-999 ?-999 ? MG MG B 201 mARG~B 51 -1.56 57.29 -0.12 -1.49 58.24 0.18 -1.13 55.98 -2.19 -1.55 54.94 -2.69 -2.07 56.89 -1.43 -2.47 58.09 -2.30 2 0 13.52-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 52 0.15 56.34 -2.25 0.37 57.21 -1.81 1.20 54.11 -2.31 1.39 53.13 -3.00 1.10 55.48 -2.94 2.48 56.12 -2.99 2 0 14.21-999 ?-999 ?-999 ? MG MG B 201 mALA~B 53 1.11 54.05 -0.98 0.95 54.93 -0.53 0.04 51.92 -0.55 0.18 50.73 -0.74 1.23 52.80 -0.28 1.38 53.01 1.24 2 0 16.28-999 ?-999 ?-999 ? MG MG B 201 mALA~B 54 -1.15 52.50 -0.46 -1.12 53.44 -0.13 -2.37 51.32 -2.28 -2.67 50.16 -2.58 -2.38 51.78 -0.81 -3.61 52.67 -0.53 2 0 18.22-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 55 -2.07 52.22 -3.22 -1.88 53.14 -2.89 -1.05 50.63 -4.87 -1.41 49.68 -5.56 -2.02 51.80 -4.63 -1.80 53.00 -5.53 2 0 18.88-999 ?-999 ?-999 ? MG MG B 201 mALA~B 56 0.13 50.67 -4.26 0.29 51.53 -3.76 0.59 48.29 -3.67 1.06 47.20 -3.99 1.10 49.57 -4.29 2.35 49.97 -3.55 2 0 20.19-999 ?-999 ?-999 ? MG MG B 201 mSER~B 57 -0.32 48.41 -2.70 -0.52 49.35 -2.42 -2.18 46.75 -2.91 -2.91 45.86 -2.44 -0.96 47.24 -2.13 -1.42 47.59 -0.73 2 0 22.33-999 ?-999 ?-999 ? MG MG B 201 mGLY.B 58 -2.46 47.42 -4.00 -1.87 48.20 -4.17 -4.91 47.56 -4.39 -5.99 47.01 -4.69 -3.58 47.00 -4.87-999.99-999.99-999.99 1 0 23.79-999 ?-999 ?-999 ? MG MG B 201 mVAL.B 59 -4.83 48.69 -3.68 -3.90 48.98 -3.46 -6.17 50.76 -3.98 -5.52 51.72 -3.56 -6.05 49.41 -3.29 -6.12 49.56 -1.73 3 0 22.19-999 ?-999 ?-999 ? MG MG B 201 mPRO.B 60 -7.00 50.86 -5.03 -7.46 50.01 -5.30 -7.74 53.16 -4.68 -8.48 52.78 -3.79 -7.18 52.16 -5.68 -8.18 51.86 -6.81 3 0 21.06-999 ?-999 ?-999 ? MG MG B 201 mMETB 61 -7.31 54.41 -4.78 -6.72 54.56 -5.58 -7.36 56.78 -4.54 -6.27 56.95 -5.12 -7.65 55.46 -3.84 -6.79 55.35 -2.55 2 0 18.25-999 ?-999 ?-999 ? MG MG B 201 mSER~B 62 -8.34 57.68 -4.50 -9.17 57.35 -4.04 -7.37 59.94 -4.17 -7.07 59.63 -3.01 -8.22 59.02 -5.06 -9.63 59.65 -5.23 2 0 16.66-999 ?-999 ?-999 ? MG MG B 201 mLYS~B 63 -6.97 61.08 -4.75 -7.14 61.11 -5.74 -7.23 62.52 -2.79 -6.75 62.60 -1.69 -6.36 62.17 -4.00 -6.18 63.41 -4.90 2 0 13.14-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 64 -8.53 62.72 -3.05 -8.78 62.55 -4.00 -9.63 62.15 -0.88 -9.66 62.55 0.28 -9.49 63.14 -2.03 -10.87 63.41 -2.65 2 0 14.73-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 65 -9.71 60.86 -1.22 -9.64 60.70 -2.20 -8.73 59.72 0.74 -8.91 59.59 1.96 -9.90 59.78 -0.21 -10.13 58.43 -0.87 2 0 16.40-999 ?-999 ?-999 ? MG MG B 201 mSER~B 66 -7.53 59.84 0.20 -7.53 59.99 -0.79 -6.26 60.95 1.95 -5.80 60.85 3.07 -6.33 59.75 1.03 -5.10 59.69 0.16 2 0 13.54-999 ?-999 ?-999 ? MG MG B 201 mARG~B 67 -6.75 62.10 1.47 -7.10 62.04 0.54 -7.76 63.27 3.45 -7.43 63.70 4.56 -6.78 63.32 2.28 -7.01 64.54 1.39 2 0 11.90-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 68 -8.94 62.72 3.21 -9.11 62.53 2.24 -9.29 61.55 5.37 -9.59 61.72 6.56 -9.90 62.44 4.27 -11.14 61.79 3.66 2 0 15.35-999 ?-999 ?-999 ? MG MG B 201 mILE~B 69 -8.46 60.59 4.97 -8.38 60.48 3.98 -6.73 60.54 6.80 -6.70 60.36 8.03 -7.72 59.76 5.93 -6.99 58.58 5.24 3 0 15.34-999 ?-999 ?-999 ? MG MG B 201 mVAL~B 70 -5.90 61.36 6.18 -6.00 61.39 5.18 -5.56 63.26 7.75 -5.16 63.48 8.90 -4.91 62.14 6.91 -3.84 62.71 5.96 3 0 12.32-999 ?-999 ?-999 ? MG MG B 201 mTYR~B 71 -6.53 63.96 7.16 -6.79 63.62 6.25 -8.21 64.74 8.85 -8.43 65.48 9.80 -7.16 65.13 7.80 -7.75 66.12 6.75 3 0 13.25-999 ?-999 ?-999 ? MG MG B 201 mGLY~B 72 -8.85 63.60 8.66 -8.56 63.09 7.86 -11.28 63.68 9.22 -12.26 63.46 9.94 -9.90 63.14 9.58-999.99-999.99-999.99 1 0 16.97-999 ?-999 ?-999 ? MG MG B 201 mMETB 73 -11.36 64.40 8.11 -10.48 64.55 7.65 -12.40 65.21 6.14 -11.25 65.26 5.71 -12.63 64.92 7.61 -13.03 66.21 8.37 2 0 17.99-999 ?-999 ?-999 ? MG MG B 201 mPRO~B 74 -13.49 65.41 5.36 -14.40 65.24 5.74 -12.36 67.12 4.05 -12.59 68.00 4.89 -13.22 65.86 4.00 -14.62 66.13 3.43 3 0 17.42-999 ?-999 ?-999 ? MG MG B 201 mTYR~B 75 -11.36 67.17 3.18 -11.35 66.39 2.55 -11.02 69.63 2.98 -10.49 70.63 3.48 -10.38 68.24 3.16 -9.35 67.94 2.07 3 0 14.24-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 76 -12.17 69.64 2.30 -12.42 68.75 1.92 -13.53 71.34 3.46 -13.35 72.50 3.79 -12.99 70.84 2.13 -14.13 70.58 1.12 2 0 16.86-999 ?-999 ?-999 ? MG MG B 201 mGLU~B 77 -14.16 70.46 4.24 -14.31 69.57 3.82 -13.44 71.34 6.46 -13.66 72.18 7.33 -14.58 70.81 5.61 -15.23 69.63 6.32 2 0 18.92-999 ?-999 ?-999 ? MG MG B 201 mTRP~B 78 -12.21 70.86 6.21 -12.18 70.20 5.47 -10.50 72.66 6.55 -10.24 73.52 7.39 -11.04 71.30 6.98 -9.91 70.27 6.92 3 0 16.05-999 ?-999 ?-999 ? MG MG B 201 mARG~B 79 -10.31 72.85 5.25 -10.63 72.11 4.65 -10.61 75.25 4.75 -10.15 76.39 4.70 -9.66 74.07 4.78 -8.92 73.87 3.44 2 0 14.81-999 ?-999 ?-999 ? MG MG B 201 mTHR~B 80 -11.92 75.00 4.80 -12.17 74.03 4.71 -12.97 76.50 6.45 -13.29 77.67 6.78 -12.89 76.10 4.96 -14.30 75.88 4.29 2 0 18.52-999 ?-999 ?-999 ? MG MG B 201 mGLN~B 81 -12.67 75.54 7.33 -12.67 74.62 6.93 -10.95 76.36 8.92 -10.32 76.21 9.97 -12.38 75.80 8.75 -12.56 74.53 9.59 2 0 19.10-999 ?-999 ?-999 ? MG MG B 201 mASN.B 82 -10.47 76.99 7.84 -11.07 76.88 7.05 -9.02 78.69 8.97 -8.03 78.58 9.71 -9.21 77.75 7.78 -9.21 78.58 6.47 2 0 17.03-999 ?-999 ?-999 ? MG MG B 201 mGLY.B 84 -8.81 81.41 8.12 -8.36 82.10 7.55 -9.59 82.80 10.08 -10.18 83.75 10.57 -9.61 82.57 8.58-999.99-999.99-999.99 1 0 20.52-999 ?-999 ?-999 ? MG MG B 201 mGLU.B 85 -8.89 81.93 10.82 -8.36 81.29 10.27 -7.62 82.44 12.95 -6.52 82.07 12.52 -8.92 81.94 12.29 -9.20 80.51 12.79 2 0 21.33-999 ?-999 ?-999 ? MG MG B 201 mALA.B 86 -7.75 83.23 14.02 -8.70 83.40 14.28 -5.51 82.76 15.14 -5.81 81.57 15.38 -6.58 83.78 14.73 -7.04 84.61 15.90 2 0 22.65-999 ?-999 ?-999 ? MG MG B 201 mSER~B 87 -4.24 83.14 15.14 -4.09 84.09 14.84 -3.27 81.96 17.08 -3.92 82.69 17.75 -3.19 82.17 15.56 -1.80 82.67 15.18 2 0 19.86-999 ?-999 ?-999 ? MG MG A 201 mPRO~B 88 -2.63 80.91 17.62 -2.23 80.29 16.94 -1.97 81.89 19.82 -2.53 82.29 20.88 -2.53 80.71 19.06 -1.63 79.48 19.17 3 0 17.89-999 ?-999 ?-999 ? MG MG A 201 mGLU~B 89 -0.95 82.57 19.26 -0.61 82.21 18.39 -1.30 84.97 19.86 -1.27 85.83 20.76 -0.39 83.74 19.91 1.00 84.05 19.35 2 0 18.88-999 ?-999 ?-999 ? MG MG A 201 mGLN~B 90 -2.08 85.07 18.79 -1.92 84.38 18.09 -4.24 85.85 19.65 -4.73 86.73 20.25 -3.08 86.14 18.70 -3.60 86.27 17.25 2 0 22.41-999 ?-999 ?-999 ? MG MG A 201 mLYS~B 91 -4.72 84.60 19.75 -4.31 83.94 19.13 -5.31 84.71 22.18 -5.92 85.53 22.86 -5.78 84.30 20.75 -6.14 82.85 20.71 2 0 22.72-999 ?-999 ?-999 ? MG MG A 201 mALA~B 92 -4.14 84.19 22.55 -3.76 83.54 21.89 -3.33 85.99 24.03 -3.53 86.46 25.15 -3.50 84.55 23.81 -2.17 83.80 23.97 2 0 21.73-999 ?-999 ?-999 ? MG MG A 201 mALA~B 93 -3.01 86.75 22.99 -2.92 86.29 22.11 -4.08 89.02 23.39 -4.10 90.01 24.15 -2.83 88.19 23.23 -1.97 88.79 22.16 2 0 24.17-999 ?-999 ?-999 ? MG MG A 201 mPHE~B 94 -5.11 88.69 22.61 -5.07 87.78 22.19 -7.55 89.11 22.81 -8.51 89.85 22.93 -6.20 89.67 22.44 -6.29 90.23 20.99 3 0 27.19-999 ?-999 ?-999 ? MG MG A 201 mGLU~B 95 -7.64 87.81 22.98 -6.75 87.34 22.92 -9.00 86.56 24.63 -9.31 85.39 24.81 -8.90 87.14 23.22 -9.09 86.01 22.17 2 0 27.11-999 ?-999 ?-999 ? MG MG A 201 mARG.B 96 -8.72 87.34 25.66 -8.51 88.30 25.47 -9.09 87.56 28.17 -10.17 87.39 28.75 -8.75 86.70 26.97 -7.53 85.77 27.19 2 0 27.42-999 ?-999 ?-999 ? MG MG A 201 mASN.B 97 -8.22 88.49 28.55 -7.37 88.53 28.02 -9.72 90.29 29.33 -9.63 91.53 29.34 -8.54 89.38 29.67 -7.33 90.22 30.10 2 0 29.94-999 ?-999 ?-999 ? MG MG A 201