HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-FEB-07 2OY9 COMPND UPF0223 PROTEIN BH2638; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS C-125; SOURCE 3 ORGANISM_TAXID: 272558; SOURCE 4 STRAIN: C-125, DSM 18197, FERM 7344, JCM 9153; SOURCE 5 ATCC: BAA-125; SOURCE 6 GENE: BH2638; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PSGX3 AUTHOR R.SUGADEV,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 84 8 HET MSE A 90 8 HET MSE B 84 8 HET MSE B 90 8 HET MG B 400 1 SITE 1 AC1 6 HOH B 428 HOH B 433 HOH B 455 HOH B 459 mTHR.A 6 5.55 49.50 14.38 6.04 49.78 13.56 5.36 49.71 16.86 4.96 49.37 17.97 4.80 49.07 15.60 4.86 47.55 15.78 2 0 50.16-999 ?-999 ?-999 ? MG MG B 400 mLEU.A 7 6.30 50.63 16.69 6.55 50.79 15.74 5.84 52.27 18.42 5.09 52.90 17.68 6.88 51.33 17.83 8.07 52.20 17.41 3 0 49.65-999 ?-999 ?-999 ? MG MG B 400 mPRO.A 8 5.78 52.37 19.76 6.43 51.80 20.26 5.23 54.71 20.14 6.30 55.13 20.58 4.80 53.26 20.38 4.85 52.85 21.86 3 0 48.15-999 ?-999 ?-999 ? MG MG B 400 mILE.A 9 4.39 55.44 19.42 3.56 54.96 19.15 4.62 57.85 20.20 3.76 57.79 21.07 4.68 56.83 19.07 3.71 57.30 17.96 3 0 44.60-999 ?-999 ?-999 ? MG MG B 400 mSER.A 10 5.57 58.79 20.17 6.23 58.66 19.43 5.89 61.10 20.24 6.66 61.03 19.29 5.62 59.89 21.12 6.75 59.70 22.15 2 0 43.40-999 ?-999 ?-999 ? MG MG B 400 mLEU.A 11 5.23 62.22 20.55 4.66 62.15 21.37 6.00 64.57 20.49 5.60 64.89 21.61 5.37 63.42 19.74 3.99 63.81 19.21 3 0 39.92-999 ?-999 ?-999 ? MG MG B 400 mASP.A 12 6.98 65.19 19.85 7.17 64.82 18.94 7.51 67.53 19.52 8.27 67.75 18.57 7.71 66.32 20.42 9.19 65.96 20.53 2 0 39.26-999 ?-999 ?-999 ? MG MG B 400 mTRP.A 13 6.48 68.31 19.83 5.96 68.02 20.63 6.32 70.79 19.82 6.25 70.80 21.05 6.16 69.50 19.04 4.71 69.43 18.55 3 0 35.57-999 ?-999 ?-999 ? MG MG B 400 mSER~A 14 6.53 71.89 19.10 6.59 71.73 18.11 5.22 73.65 20.04 4.26 73.07 19.56 6.65 73.19 19.73 7.30 74.19 18.78 2 0 33.80-999 ?-999 ?-999 ? MG MG B 400 mTHR~A 15 5.10 74.70 20.84 5.97 75.08 21.17 2.96 75.60 19.96 1.79 75.24 19.85 3.79 75.23 21.20 3.94 76.49 22.07 2 0 31.88-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 16 3.58 76.33 19.04 4.54 76.55 19.25 2.51 75.56 16.96 1.47 75.59 16.29 2.89 76.75 17.83 3.75 77.74 17.04 2 0 28.47-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 17 3.33 74.51 16.97 4.13 74.61 17.55 1.81 72.60 16.73 1.01 72.05 15.98 3.02 73.33 16.17 4.24 72.41 16.08 2 0 29.84-999 ?-999 ?-999 ? MG MG B 400 mVAL~A 18 1.68 72.58 18.05 2.42 73.02 18.56 -0.73 72.66 18.15 -1.69 72.02 17.71 0.52 71.94 18.66 0.56 72.03 20.20 3 0 30.95-999 ?-999 ?-999 ? MG MG B 400 mILE~A 19 -0.70 73.99 18.17 0.14 74.39 18.53 -2.09 74.54 16.21 -3.24 74.52 15.77 -1.85 74.75 17.71 -1.68 76.26 18.04 3 0 27.45-999 ?-999 ?-999 ? MG MG B 400 mASP~A 20 -1.03 74.37 15.43 -0.14 74.42 15.88 -1.97 72.80 13.80 -2.82 72.68 12.92 -1.22 74.12 13.99 0.12 74.04 13.25 2 0 26.14-999 ?-999 ?-999 ? MG MG B 400 mVAL~A 21 -1.66 71.81 14.63 -0.95 72.03 15.31 -3.78 70.66 14.99 -4.69 70.06 14.41 -2.33 70.52 14.53 -1.57 69.44 15.35 3 0 28.77-999 ?-999 ?-999 ? MG MG B 400 mVAL~A 22 -4.01 71.45 16.04 -3.19 71.86 16.44 -6.19 72.29 15.38 -7.31 71.86 15.11 -5.36 71.68 16.52 -5.37 72.65 17.72 3 0 27.89-999 ?-999 ?-999 ? MG MG B 400 mHIS~A 23 -5.62 73.29 14.71 -4.70 73.54 15.02 -6.62 73.00 12.46 -7.63 73.17 11.77 -6.32 73.95 13.61 -5.50 75.14 13.08 3 0 24.27-999 ?-999 ?-999 ? MG MG B 400 mPHE~A 24 -5.75 72.02 12.25 -4.97 72.01 12.87 -7.22 70.23 11.47 -8.10 70.09 10.61 -5.97 71.05 11.18 -4.78 70.11 11.03 3 0 25.75-999 ?-999 ?-999 ? MG MG B 400 mPHE~A 25 -7.31 69.67 12.67 -6.55 69.84 13.29 -9.75 69.71 13.02 -10.82 69.23 12.65 -8.48 68.86 12.99 -8.28 68.12 14.32 3 0 27.92-999 ?-999 ?-999 ? MG MG B 400 mGLN~A 26 -9.64 70.97 13.42 -8.73 71.25 13.71 -11.25 72.07 11.98 -12.44 72.24 11.70 -10.82 71.83 13.43 -10.52 73.15 14.12 2 0 25.23-999 ?-999 ?-999 ? MG MG B 400 mALA~A 27 -10.29 72.07 11.06 -9.37 71.92 11.43 -11.34 71.09 9.09 -12.27 71.25 8.28 -10.57 72.28 9.64 -9.27 72.49 8.86 2 0 23.22-999 ?-999 ?-999 ? MG MG B 400 mILE~A 28 -10.97 69.89 9.52 -10.20 69.88 10.15 -13.10 68.75 9.58 -14.04 68.44 8.85 -11.66 68.68 9.07 -10.98 67.39 9.59 3 0 26.36-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 29 -13.28 69.14 10.84 -12.44 69.35 11.34 -15.44 70.30 10.65 -16.63 70.10 10.39 -14.62 69.25 11.41 -14.56 69.64 12.89 2 0 26.67-999 ?-999 ?-999 ? MG MG B 400 mGLN~A 30 -14.81 71.42 10.31 -13.85 71.47 10.58 -16.06 71.96 8.26 -17.14 72.35 7.82 -15.52 72.47 9.59 -14.61 73.68 9.36 2 0 23.11-999 ?-999 ?-999 ? MG MG B 400 mALA~A 31 -15.30 71.08 7.61 -14.45 70.85 8.07 -17.05 69.77 6.47 -17.83 69.69 5.52 -15.73 70.52 6.33 -14.64 69.59 5.78 2 0 24.05-999 ?-999 ?-999 ? MG MG B 400 mTYR~A 32 -17.30 69.21 7.65 -16.58 69.36 8.33 -19.66 69.34 8.45 -20.79 68.88 8.61 -18.53 68.47 7.92 -18.26 67.34 8.91 3 0 26.87-999 ?-999 ?-999 ? MG MG B 400 mASP~A 33 -19.35 70.60 8.75 -18.39 70.84 8.58 -20.84 72.44 8.15 -21.64 72.03 7.32 -20.34 71.52 9.27 -19.75 72.36 10.40 2 0 24.91-999 ?-999 ?-999 ? MG MG B 400 mGLN.A 34 -20.35 73.68 8.13 -19.70 73.88 8.86 -19.88 74.56 5.86 -20.13 75.25 4.87 -20.77 74.64 7.11 -20.73 76.07 7.66 2 0 21.63-999 ?-999 ?-999 ? MG MG B 400 mGLY.A 35 -18.85 73.73 5.91 -18.75 73.21 6.77 -16.73 74.47 4.97 -16.69 75.33 5.86 -17.96 73.61 4.78-999.99-999.99-999.99 1 0 21.19-999 ?-999 ?-999 ? MG MG B 400 mILE^A 36 -15.72 74.26 4.13 -15.90 73.57 3.44 -13.84 75.16 2.85 -14.04 74.32 1.96 -14.47 75.01 4.23 -13.50 74.26 5.18 3 0 19.14-999 ?-999 ?-999 ? MG MG B 400 mALA^A 37 -13.07 76.24 2.66 -12.99 76.84 3.46 -11.30 75.46 1.17 -10.51 75.16 2.07 -12.40 76.48 1.39 -11.82 77.89 1.37 2 0 17.34-999 ?-999 ?-999 ? MG MG B 400 mARG~A 38 -11.26 74.92 -0.04 -11.97 75.25 -0.66 -8.86 74.40 -0.10 -8.06 73.66 0.47 -10.28 73.92 -0.43 -10.41 73.65 -1.93 2 0 20.12-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 39 -8.57 75.64 -0.46 -9.33 76.14 -0.88 -6.87 76.30 1.25 -5.71 76.07 1.62 -7.25 76.21 -0.22 -7.16 77.59 -0.88 2 0 18.50-999 ?-999 ?-999 ? MG MG B 400 mASP~A 40 -7.84 76.63 2.11 -8.74 76.79 1.70 -7.28 75.36 4.12 -6.33 75.17 4.89 -7.54 76.74 3.53 -8.68 77.41 4.28 2 0 18.00-999 ?-999 ?-999 ? MG MG B 400 mLEU~A 41 -8.11 74.40 3.75 -8.83 74.70 3.12 -6.62 72.46 3.85 -5.90 71.89 4.68 -7.97 73.04 4.24 -9.10 72.17 3.67 3 0 21.53-999 ?-999 ?-999 ? MG MG B 400 mLEU~A 42 -6.25 72.60 2.58 -6.91 73.08 2.00 -3.80 72.81 2.71 -2.74 72.23 2.93 -4.98 72.07 2.11 -4.94 72.09 0.58 3 0 23.10-999 ?-999 ?-999 ? MG MG B 400 mGLY~A 43 -3.97 74.10 2.99 -4.87 74.48 2.75 -2.63 74.29 4.99 -1.48 74.17 5.42 -2.89 74.85 3.61-999.99-999.99-999.99 1 0 21.49-999 ?-999 ?-999 ? MG MG B 400 mLYS~A 44 -3.70 73.93 5.70 -4.57 74.07 5.23 -3.03 71.96 7.01 -2.30 71.55 7.91 -3.55 73.39 7.03 -4.88 73.51 7.78 2 0 23.13-999 ?-999 ?-999 ? MG MG B 400 mTYR~A 45 -3.37 71.21 5.96 -3.98 71.65 5.30 -1.36 69.90 5.53 -0.58 69.09 6.04 -2.86 69.84 5.85 -3.58 69.07 4.74 3 0 26.33-999 ?-999 ?-999 ? MG MG B 400 mARG~A 46 -0.96 70.85 4.69 -1.69 71.43 4.33 1.26 71.27 5.61 2.33 70.68 5.81 0.45 70.99 4.35 0.64 72.13 3.35 2 0 26.54-999 ?-999 ?-999 ? MG MG B 400 mARG~A 47 0.76 72.15 6.47 -0.12 72.55 6.20 1.50 71.27 8.62 2.50 71.01 9.29 1.46 72.49 7.71 0.77 73.67 8.41 2 0 26.42-999 ?-999 ?-999 ? MG MG B 400 mPHE~A 48 0.40 70.52 8.65 -0.35 70.85 8.08 1.48 68.38 9.04 2.16 67.79 9.88 0.34 69.31 9.47 -1.01 68.61 9.25 3 0 28.97-999 ?-999 ?-999 ? MG MG B 400 mLYS~A 49 1.68 68.25 7.73 1.07 68.79 7.15 4.15 67.91 7.45 5.12 67.15 7.38 2.74 67.38 7.22 2.52 67.06 5.74 2 0 31.21-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 50 4.28 69.21 7.70 3.42 69.73 7.67 5.97 69.32 9.39 7.14 69.05 9.69 5.59 69.80 8.00 5.51 71.32 8.00 2 0 30.94-999 ?-999 ?-999 ? MG MG B 400 mILE~A 51 4.96 69.21 10.24 4.07 69.45 9.84 5.12 67.27 11.77 5.84 66.72 12.61 5.12 68.79 11.63 3.97 69.39 12.50 3 0 32.44-999 ?-999 ?-999 ? MG MG B 400 mVAL~A 52 4.33 66.61 10.94 3.83 67.19 10.31 4.54 64.57 9.59 3.66 64.08 8.87 4.21 65.15 10.97 2.76 64.74 11.37 3 0 34.68-999 ?-999 ?-999 ? MG MG B 400 mPRO.A 53 5.82 64.64 9.19 6.45 65.06 9.83 6.03 62.60 7.78 5.81 62.06 6.69 6.20 64.11 7.88 7.66 64.55 7.74 3 0 35.84-999 ?-999 ?-999 ? MG MG B 400 mSER~A 54 6.14 61.92 8.92 6.31 62.48 9.72 4.58 60.01 8.63 3.62 60.44 9.25 6.00 60.46 8.95 6.40 59.93 10.32 2 0 39.02-999 ?-999 ?-999 ? MG MG B 400 mLYS~A 55 4.46 59.12 7.64 5.32 58.86 7.20 2.57 57.74 8.36 1.35 57.72 8.55 3.16 58.60 7.25 3.30 57.79 5.96 2 0 39.09-999 ?-999 ?-999 ? MG MG B 400 mSER~A 56 3.42 57.04 9.11 4.38 57.13 8.86 2.32 57.04 11.31 1.28 56.70 11.87 2.92 56.20 10.19 4.05 55.31 10.75 2 0 41.71-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 57 2.98 58.16 11.64 3.81 58.33 11.12 1.17 59.68 12.23 0.22 59.80 13.00 2.47 59.03 12.69 3.50 60.11 13.04 2 0 39.65-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 58 1.13 60.10 10.97 1.98 59.96 10.46 -1.22 59.72 10.50 -2.32 60.06 10.94 -0.06 60.71 10.40 0.19 61.08 8.94 2 0 36.61-999 ?-999 ?-999 ? MG MG B 400 mLYS~A 59 -0.97 58.49 10.08 -0.04 58.34 9.76 -2.56 57.24 11.51 -3.77 57.14 11.70 -2.00 57.46 10.11 -1.42 56.15 9.57 2 0 38.94-999 ?-999 ?-999 ? MG MG B 400 mGLN~A 60 -1.68 57.17 12.51 -0.72 57.29 12.24 -2.86 58.15 14.47 -3.78 57.98 15.26 -2.13 56.95 13.87 -0.95 56.52 14.75 2 0 40.39-999 ?-999 ?-999 ? MG MG B 400 mLEU~A 61 -2.45 59.35 14.10 -1.68 59.37 13.46 -4.53 60.61 14.03 -5.48 60.95 14.74 -3.12 60.54 14.61 -2.32 61.80 14.27 3 0 37.13-999 ?-999 ?-999 ? MG MG B 400 mPHE~A 62 -4.68 60.29 12.75 -3.84 60.04 12.28 -6.90 59.28 12.82 -8.05 59.56 13.13 -6.00 60.30 12.12 -5.90 59.93 10.63 3 0 35.88-999 ?-999 ?-999 ? MG MG B 400 mARG~A 63 -6.35 58.10 13.07 -5.40 58.01 12.76 -7.51 57.45 15.14 -8.65 57.22 15.56 -7.09 57.03 13.73 -6.20 55.78 13.82 2 0 39.27-999 ?-999 ?-999 ? MG MG B 400 mALA~A 64 -6.58 58.06 15.87 -5.70 58.18 15.41 -7.99 59.53 17.25 -8.85 59.47 18.12 -6.85 58.51 17.23 -5.60 59.12 17.84 2 0 39.21-999 ?-999 ?-999 ? MG MG B 400 mTYR~A 65 -7.99 60.45 16.30 -7.23 60.39 15.65 -10.39 60.85 15.84 -11.42 61.17 16.42 -9.04 61.45 16.25 -8.68 62.58 15.28 3 0 35.88-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 66 -10.37 59.97 14.85 -9.46 59.77 14.49 -12.25 58.36 15.28 -13.43 58.03 15.13 -11.59 59.35 14.34 -11.30 58.70 12.99 2 0 36.90-999 ?-999 ?-999 ? MG MG B 400 mGLN~A 67 -11.48 57.89 16.26 -10.55 58.24 16.26 -13.06 57.63 18.09 -13.97 56.98 18.61 -11.99 56.94 17.24 -10.83 56.46 18.10 2 0 40.22-999 ?-999 ?-999 ? MG MG B 400 mGLU.A 68 -12.95 58.95 18.22 -12.19 59.35 17.72 -14.67 60.79 18.27 -15.49 61.50 18.86 -13.90 59.72 19.03 -13.15 60.36 20.19 2 0 38.49-999 ?-999 ?-999 ? MG MG B 400 mASN.A 69 -14.42 60.91 16.97 -13.75 60.25 16.62 -15.53 61.34 14.81 -14.76 60.70 14.10 -15.08 61.92 16.14 -14.13 63.09 15.92 2 0 35.30-999 ?-999 ?-999 ? MG MG B 400 mASP.A 70 -16.80 61.59 14.47 -17.28 62.16 15.13 -16.97 61.82 11.98 -17.77 62.52 11.35 -17.41 61.08 13.24 -18.93 61.14 13.36 2 0 35.19-999 ?-999 ?-999 ? MG MG B 400 mVAL.A 71 -15.71 61.64 11.60 -15.18 61.06 12.21 -14.15 61.33 9.77 -13.77 60.33 10.38 -15.18 62.26 10.39 -14.48 63.62 10.69 3 0 32.96-999 ?-999 ?-999 ? MG MG B 400 mSER~A 72 -13.72 61.65 8.56 -14.17 62.45 8.16 -11.67 61.85 7.33 -11.95 62.59 6.38 -12.69 60.87 7.88 -13.26 60.05 6.72 2 0 33.62-999 ?-999 ?-999 ? MG MG B 400 mCYH~A 73 -10.49 61.88 7.94 -10.39 61.24 8.71 -9.01 62.40 6.07 -8.83 63.26 5.21 -9.44 62.78 7.49 -8.25 62.72 8.45 2 0 31.84-999 ?-999 ?-999 ? MG MG B 400 mTYR~A 74 -8.86 61.10 5.83 -9.05 60.51 6.62 -9.44 61.01 3.42 -9.05 61.58 2.40 -8.46 60.60 4.52 -8.33 59.08 4.56 3 0 33.65-999 ?-999 ?-999 ? MG MG B 400 mGLN~A 75 -10.72 60.73 3.63 -10.91 60.28 4.50 -11.81 62.54 2.33 -12.00 62.94 1.18 -11.74 61.06 2.64 -13.12 60.60 3.10 2 0 32.81-999 ?-999 ?-999 ? MG MG B 400 mTHR~A 76 -11.68 63.37 3.37 -11.51 62.91 4.24 -10.59 65.39 2.43 -10.79 66.18 1.49 -11.77 64.81 3.20 -11.88 65.50 4.58 2 0 29.09-999 ?-999 ?-999 ? MG MG B 400 mILE~A 77 -9.37 65.01 2.80 -9.35 64.38 3.57 -8.14 64.94 0.68 -7.73 65.63 -0.25 -8.19 65.51 2.10 -6.89 65.13 2.85 3 0 28.68-999 ?-999 ?-999 ? MG MG B 400 mLYS~A 78 -8.56 63.69 0.52 -8.87 63.24 1.36 -9.46 63.86 -1.73 -9.06 64.24 -2.83 -8.55 63.06 -0.79 -9.04 61.62 -0.69 2 0 31.10-999 ?-999 ?-999 ? MG MG B 400 mLYS~A 79 -10.68 64.11 -1.26 -10.85 63.75 -0.34 -11.14 66.24 -2.38 -11.30 66.71 -3.50 -11.67 64.85 -2.03 -12.96 64.97 -1.24 2 0 29.18-999 ?-999 ?-999 ? MG MG B 400 mALA~A 80 -10.52 66.89 -1.40 -10.47 66.38 -0.54 -8.89 68.23 -2.65 -8.88 69.07 -3.55 -9.98 68.23 -1.59 -9.42 68.75 -0.27 2 0 25.90-999 ?-999 ?-999 ? MG MG B 400 mARG~A 81 -7.96 67.28 -2.54 -8.09 66.66 -1.77 -7.28 66.85 -4.92 -6.80 67.46 -5.87 -6.86 67.17 -3.49 -5.88 66.08 -3.04 2 0 27.69-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 82 -8.19 65.89 -5.06 -8.52 65.50 -4.19 -9.71 66.30 -7.07 -9.66 66.46 -8.29 -8.65 65.45 -6.37 -9.13 64.00 -6.28 2 0 29.65-999 ?-999 ?-999 ? MG MG B 400 mGLU~A 83 -10.66 66.85 -6.32 -10.59 66.65 -5.34 -11.31 69.15 -6.94 -10.61 69.63 -6.05 -11.71 67.67 -6.92 -13.03 67.47 -6.18 2 0 27.41-999 ?-999 ?-999 ? MG MG B 400 mMETA 84 -11.78 69.86 -7.96 -12.38 69.36 -8.58 -12.36 72.31 -7.50 -12.00 73.48 -7.41 -11.43 71.27 -8.14 -11.28 71.57 -9.63 2 0 24.45-999 ?-999 ?-999 ? MG MG B 400 mGLU.A 85 -13.56 71.92 -7.08 -13.75 70.94 -7.20 -13.84 73.51 -5.23 -13.27 72.81 -4.39 -14.48 72.88 -6.47 -15.80 72.21 -6.10 2 0 22.38-999 ?-999 ?-999 ? MG MG B 400 mGLU.A 86 -13.93 74.83 -5.11 -14.44 75.29 -5.84 -14.02 75.31 -2.64 -13.38 75.28 -1.60 -13.31 75.53 -3.97 -13.21 77.03 -4.27 2 0 19.03-999 ?-999 ?-999 ? MG MG B 400 mHIS^A 87 -15.34 75.18 -2.66 -15.77 75.23 -3.56 -16.21 73.46 -1.16 -16.84 72.75 -1.94 -16.06 74.96 -1.41 -17.44 75.62 -1.44 3 0 19.35-999 ?-999 ?-999 ? MG MG B 400 mILE^A 88 -15.61 73.00 -0.07 -15.13 73.69 0.48 -16.60 71.34 1.46 -16.46 71.96 2.52 -15.68 71.59 0.28 -14.27 71.04 0.61 3 0 22.45-999 ?-999 ?-999 ? MG MG B 400 mGLN.A 89 -17.56 70.45 1.26 -17.59 70.05 0.35 -18.72 68.61 2.29 -19.09 68.05 1.26 -18.50 70.11 2.33 -19.82 70.86 2.15 2 0 24.44-999 ?-999 ?-999 ? MG MG B 400 mMETA 90 -18.47 67.97 3.42 -18.18 68.55 4.18 -19.97 66.13 4.10 -20.61 66.99 4.74 -18.61 66.52 3.53 -17.50 65.97 4.43 2 0 28.03-999 ?-999 ?-999 ? MG MG B 400 mILE.B 9 -11.61 90.26 10.11 -11.51 89.83 11.01 -10.38 91.25 8.21 -9.59 91.96 8.86 -11.75 90.90 8.77 -12.61 92.18 8.85 3 0 8.15-999 ?-999 ?-999 ? MG MG B 400 mSER.B 10 -10.10 90.79 6.99 -10.83 90.27 6.56 -8.81 92.39 5.63 -9.84 92.88 5.17 -8.81 91.07 6.38 -8.41 89.93 5.44 2 0 7.03-999 ?-999 ?-999 ? MG MG B 400 mLEU.B 11 -7.63 92.97 5.54 -6.89 92.46 5.98 -6.75 94.00 3.52 -5.93 93.09 3.38 -7.42 94.24 4.86 -6.51 95.14 5.70 3 0 6.42-999 ?-999 ?-999 ? MG MG B 400 mASP.B 12 -7.10 94.81 2.53 -7.79 95.50 2.75 -5.09 95.27 1.30 -4.80 96.05 2.21 -6.49 94.67 1.22 -7.33 95.36 0.15 2 0 6.26-999 ?-999 ?-999 ? MG MG B 400 mTRP.B 13 -4.22 94.89 0.36 -4.60 94.27 -0.33 -2.56 96.60 -0.48 -3.16 96.82 -1.52 -2.84 95.36 0.36 -1.91 94.25 -0.14 3 0 10.01-999 ?-999 ?-999 ? MG MG B 400 mSER~B 14 -1.60 97.40 -0.02 -1.21 97.11 0.85 -0.09 98.05 -1.71 0.37 96.92 -1.56 -1.16 98.57 -0.75 -0.53 99.59 0.21 2 0 12.63-999 ?-999 ?-999 ? MG MG B 400 mTHR~B 15 0.30 98.85 -2.70 -0.14 99.74 -2.73 2.64 98.12 -2.89 3.39 97.22 -3.26 1.33 98.39 -3.63 1.57 99.40 -4.76 2 0 15.53-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 16 2.91 98.90 -1.85 2.22 99.59 -1.65 4.14 97.37 -0.39 5.16 96.68 -0.34 4.14 98.72 -1.08 4.29 99.82 -0.02 2 0 17.69-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 17 2.98 96.99 0.14 2.22 97.63 0.01 3.03 94.55 -0.12 3.64 93.54 0.24 2.86 95.72 0.84 1.52 95.65 1.57 2 0 15.68-999 ?-999 ?-999 ? MG MG B 400 mVAL~B 18 2.52 94.69 -1.34 2.05 95.55 -1.51 4.17 93.38 -2.55 4.63 92.23 -2.56 2.68 93.62 -2.33 2.04 94.00 -3.68 3 0 15.78-999 ?-999 ?-999 ? MG MG B 400 mILE~B 19 4.93 94.46 -2.70 4.44 95.33 -2.65 7.07 93.70 -1.73 7.99 92.90 -1.91 6.36 94.34 -2.93 6.98 95.72 -3.22 3 0 19.51-999 ?-999 ?-999 ? MG MG B 400 mASP~B 20 6.65 94.04 -0.52 5.90 94.70 -0.49 7.05 91.95 0.71 7.92 91.19 1.15 7.28 93.46 0.66 6.74 94.10 1.95 2 0 19.99-999 ?-999 ?-999 ? MG MG B 400 mVAL~B 21 5.88 91.51 0.25 5.26 92.22 -0.08 6.42 89.42 -0.87 6.91 88.31 -0.69 5.58 90.08 0.22 4.07 89.84 -0.02 3 0 18.68-999 ?-999 ?-999 ? MG MG B 400 mVAL~B 22 6.59 90.11 -1.99 6.13 90.99 -2.03 8.84 89.38 -2.52 9.47 88.33 -2.73 7.42 89.56 -3.06 7.47 90.50 -4.29 3 0 21.01-999 ?-999 ?-999 ? MG MG B 400 mHIS~B 23 9.34 90.39 -1.81 8.72 91.17 -1.71 10.83 89.15 -0.28 11.89 88.54 -0.19 10.68 90.32 -1.25 11.03 91.62 -0.51 3 0 23.77-999 ?-999 ?-999 ? MG MG B 400 mPHE~B 24 9.76 88.86 0.46 8.96 89.43 0.31 10.07 86.42 0.69 10.94 85.64 1.09 9.82 87.75 1.41 8.53 87.66 2.22 3 0 23.33-999 ?-999 ?-999 ? MG MG B 400 mPHE~B 25 9.30 86.15 -0.36 8.62 86.85 -0.60 10.85 84.86 -1.78 11.44 83.80 -1.92 9.50 84.90 -1.07 8.32 84.65 -2.03 3 0 24.03-999 ?-999 ?-999 ? MG MG B 400 mGLN~B 26 11.34 86.03 -2.20 10.76 86.82 -2.04 13.73 85.76 -1.80 14.77 85.19 -2.13 12.65 86.07 -2.84 12.88 87.45 -3.48 2 0 26.82-999 ?-999 ?-999 ? MG MG B 400 mALA~B 27 13.46 86.11 -0.54 12.58 86.56 -0.41 14.45 84.33 0.80 15.52 83.77 1.06 14.40 85.83 0.55 13.99 86.58 1.82 2 0 28.26-999 ?-999 ?-999 ? MG MG B 400 mILE~B 28 13.29 83.67 0.71 12.50 84.25 0.52 14.07 81.56 -0.19 14.88 80.67 0.09 13.23 82.23 0.90 11.78 81.70 0.81 3 0 28.41-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 29 13.89 81.99 -1.43 13.20 82.71 -1.53 16.14 81.64 -2.32 16.95 80.75 -2.58 14.65 81.43 -2.54 14.25 82.08 -3.87 2 0 30.26-999 ?-999 ?-999 ? MG MG B 400 mGLN~B 30 16.50 82.82 -1.83 15.75 83.45 -1.66 18.51 82.16 -0.58 19.68 81.79 -0.69 17.90 83.14 -1.58 18.03 84.56 -1.04 2 0 32.53-999 ?-999 ?-999 ? MG MG B 400 mALA~B 31 17.71 81.74 0.39 16.78 82.11 0.37 18.63 79.48 0.78 19.52 78.81 1.30 18.19 80.80 1.41 17.11 80.55 2.45 2 0 33.52-999 ?-999 ?-999 ? MG MG B 400 mTYR~B 32 17.99 79.11 -0.32 17.28 79.75 -0.63 19.34 78.05 -2.12 19.76 77.08 -2.76 18.31 77.86 -1.02 17.05 77.24 -1.62 3 0 34.94-999 ?-999 ?-999 ? MG MG B 400 mASP~B 33 19.74 79.30 -2.36 19.32 79.99 -1.77 22.09 79.78 -2.75 22.74 78.79 -2.38 20.72 79.59 -3.39 20.31 80.84 -4.18 2 0 36.62-999 ?-999 ?-999 ? MG MG B 400 mGLN.B 34 22.54 81.02 -2.59 21.92 81.73 -2.93 23.72 81.45 -0.47 24.73 81.52 0.23 23.84 81.28 -1.98 24.48 82.54 -2.57 2 0 38.76-999 ?-999 ?-999 ? MG MG B 400 mGLY.B 35 22.49 81.51 0.02 21.75 81.44 -0.65 21.88 83.12 1.75 22.00 84.00 0.90 22.27 81.69 1.45-999.99-999.99-999.99 1 0 37.02-999 ?-999 ?-999 ? MG MG B 400 mILE^B 36 21.41 83.36 2.97 21.38 82.57 3.57 21.29 84.94 4.84 21.28 84.00 5.64 20.99 84.70 3.37 19.47 84.88 3.12 3 0 34.97-999 ?-999 ?-999 ? MG MG B 400 mALA^B 37 21.58 86.19 5.19 21.58 86.84 4.43 20.61 86.34 7.40 19.51 86.67 6.96 21.87 86.54 6.57 22.33 87.99 6.66 2 0 35.73-999 ?-999 ?-999 ? MG MG B 400 mARG~B 38 20.78 85.78 8.59 21.73 85.56 8.81 18.86 86.80 9.76 17.63 86.79 9.73 19.66 85.52 9.49 20.16 84.97 10.82 2 0 34.41-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 39 19.57 87.89 10.02 20.56 87.75 10.01 18.08 89.64 9.13 16.99 90.19 9.33 18.94 89.17 10.30 20.01 90.22 10.61 2 0 33.24-999 ?-999 ?-999 ? MG MG B 400 mASP~B 40 18.57 89.42 7.92 19.46 88.97 7.92 16.58 89.02 6.55 15.51 89.59 6.36 17.88 89.82 6.70 18.78 89.57 5.49 2 0 31.32-999 ?-999 ?-999 ? MG MG B 400 mLEU~B 41 16.70 87.70 6.63 17.63 87.37 6.79 14.48 87.10 7.53 13.29 87.21 7.21 15.54 86.83 6.48 15.98 85.36 6.55 3 0 29.57-999 ?-999 ?-999 ? MG MG B 400 mLEU~B 42 14.89 87.21 8.79 15.87 87.11 8.93 13.26 88.83 9.68 12.09 89.00 10.01 13.93 87.48 9.86 14.61 87.40 11.23 3 0 28.71-999 ?-999 ?-999 ? MG MG B 400 mGLY~B 43 13.99 89.80 9.14 14.94 89.55 8.92 12.33 91.03 7.85 11.27 91.64 7.99 13.42 91.11 8.90-999.99-999.99-999.99 1 0 27.36-999 ?-999 ?-999 ? MG MG B 400 mLYS~B 44 12.59 90.25 6.80 13.49 89.82 6.83 10.39 89.34 6.25 9.26 89.63 5.84 11.63 90.08 5.72 12.26 89.28 4.58 2 0 25.02-999 ?-999 ?-999 ? MG MG B 400 mTYR~B 45 10.61 88.38 7.15 11.58 88.25 7.38 8.68 88.50 8.68 7.45 88.43 8.68 9.52 87.62 7.75 10.05 86.42 8.54 3 0 23.97-999 ?-999 ?-999 ? MG MG B 400 mARG~B 46 9.36 89.32 9.48 10.35 89.26 9.41 7.70 91.08 9.58 6.54 91.25 9.95 8.65 90.21 10.39 9.64 91.09 11.15 2 0 23.51-999 ?-999 ?-999 ? MG MG B 400 mARG~B 47 8.20 91.63 8.48 9.15 91.40 8.29 6.24 91.70 7.01 5.10 92.17 6.95 7.38 92.50 7.63 8.25 93.13 6.54 2 0 21.12-999 ?-999 ?-999 ? MG MG B 400 mPHE~B 48 6.55 90.49 6.56 7.51 90.24 6.66 4.40 89.38 6.96 3.23 89.42 6.59 5.54 89.61 5.97 6.18 88.27 5.58 3 0 19.31-999 ?-999 ?-999 ? MG MG B 400 mLYS~B 49 4.74 89.16 8.23 5.72 89.17 8.41 2.91 90.15 9.63 1.81 90.04 10.16 3.72 88.92 9.24 4.33 88.26 10.48 2 0 18.91-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 50 3.46 91.34 9.36 4.38 91.30 8.97 1.61 92.66 8.63 0.50 93.09 8.94 2.73 92.56 9.65 3.65 93.78 9.51 2 0 17.63-999 ?-999 ?-999 ? MG MG B 400 mILE~B 51 1.91 92.22 7.41 2.84 91.86 7.34 0.02 91.06 6.30 -1.15 91.18 5.92 0.97 92.25 6.30 1.75 92.29 4.97 3 0 14.67-999 ?-999 ?-999 ? MG MG B 400 mVAL~B 52 0.54 89.90 6.72 1.50 89.97 7.00 -0.23 88.13 8.20 0.47 87.17 8.53 -0.22 88.66 6.77 0.41 87.60 5.84 3 0 14.60-999 ?-999 ?-999 ? MG MG B 400 mPRO.B 53 -1.01 88.77 9.09 -1.52 89.54 8.72 -1.80 87.00 10.67 -1.59 86.30 11.67 -1.07 88.33 10.49 -1.80 89.49 11.17 3 0 15.85-999 ?-999 ?-999 ? MG MG B 400 mSER~B 54 -2.65 86.65 9.71 -2.71 87.31 8.97 -2.53 84.17 9.60 -1.76 84.07 8.64 -3.41 85.40 9.76 -4.48 85.40 8.67 2 0 15.17-999 ?-999 ?-999 ? MG MG B 400 mLYS~B 55 -2.65 83.23 10.53 -3.30 83.44 11.26 -2.39 81.19 9.27 -1.63 80.54 8.56 -1.88 82.00 10.46 -2.07 81.19 11.75 2 0 18.50-999 ?-999 ?-999 ? MG MG B 400 mSER~B 56 -3.70 81.24 9.06 -4.21 81.81 9.71 -3.86 81.06 6.60 -3.55 80.29 5.70 -4.32 80.52 7.95 -5.84 80.61 8.06 2 0 17.10-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 57 -3.81 82.39 6.46 -4.08 82.91 7.26 -1.91 82.64 4.93 -1.51 82.38 3.79 -3.38 82.97 5.19 -3.57 84.49 5.20 2 0 14.85-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 58 -1.10 82.64 5.99 -1.55 82.89 6.85 0.46 80.90 5.29 1.22 80.67 4.35 0.31 82.32 5.85 1.02 82.40 7.21 2 0 17.97-999 ?-999 ?-999 ? MG MG B 400 mLYS~B 59 -0.28 79.96 5.86 -0.87 80.28 6.61 -0.64 78.41 3.96 -0.06 77.62 3.22 -0.22 78.57 5.42 -1.10 77.70 6.31 2 0 20.15-999 ?-999 ?-999 ? MG MG B 400 mGLN~B 60 -1.64 79.18 3.55 -2.03 79.78 4.25 -1.07 79.66 1.21 -0.82 79.07 0.16 -2.12 79.11 2.18 -3.42 79.90 2.04 2 0 18.14-999 ?-999 ?-999 ? MG MG B 400 mLEU~B 61 -0.46 80.79 1.57 -0.76 81.17 2.44 1.77 80.46 0.62 2.31 80.25 -0.47 0.56 81.39 0.72 0.99 82.75 1.29 3 0 18.19-999 ?-999 ?-999 ? MG MG B 400 mPHE~B 62 2.18 79.88 1.74 1.65 80.13 2.56 3.07 77.78 0.82 3.92 77.42 0.00 3.32 78.96 1.75 3.60 78.45 3.17 3 0 21.85-999 ?-999 ?-999 ? MG MG B 400 mARG~B 63 1.90 77.15 0.95 1.29 77.53 1.64 1.55 76.35 -1.37 2.08 75.62 -2.21 1.61 75.99 0.11 0.29 75.33 0.54 2 0 22.89-999 ?-999 ?-999 ? MG MG B 400 mALA~B 64 0.93 77.48 -1.68 0.55 77.98 -0.90 2.21 78.15 -3.66 2.49 77.76 -4.81 0.83 77.91 -3.07 -0.02 79.19 -3.16 2 0 21.32-999 ?-999 ?-999 ? MG MG B 400 mTYR~B 65 3.10 78.78 -2.89 2.77 79.03 -1.99 5.25 77.76 -3.57 6.02 77.63 -4.52 4.45 79.05 -3.38 5.20 79.97 -2.42 3 0 23.10-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 66 5.05 76.82 -2.66 4.37 77.05 -1.96 5.29 74.59 -3.78 5.95 73.60 -4.08 5.77 75.55 -2.70 5.69 74.88 -1.33 2 0 26.28-999 ?-999 ?-999 ? MG MG B 400 mGLN~B 67 4.14 74.90 -4.37 3.72 75.74 -4.04 4.52 74.04 -6.63 4.69 73.01 -7.28 3.58 74.06 -5.42 2.20 74.61 -5.81 2 0 26.45-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 68 5.15 75.18 -6.91 4.95 75.93 -6.28 7.54 75.33 -7.66 8.41 75.09 -8.49 6.06 75.29 -8.05 5.73 76.54 -8.87 2 0 27.95-999 ?-999 ?-999 ? MG MG B 400 mASN~B 69 7.82 75.64 -6.39 7.02 75.80 -5.82 9.50 74.63 -4.88 8.74 74.44 -3.93 9.19 75.72 -5.91 9.44 77.10 -5.32 2 0 29.29-999 ?-999 ?-999 ? MG MG B 400 mASP.B 70 10.61 73.93 -5.07 11.13 74.19 -5.88 11.69 73.41 -2.90 12.89 73.23 -2.67 11.02 72.86 -4.16 11.98 71.90 -4.87 2 0 32.11-999 ?-999 ?-999 ? MG MG B 400 mVAL.B 71 10.89 74.07 -2.07 9.94 74.13 -2.37 10.36 74.47 0.26 9.24 74.01 0.01 11.39 74.65 -0.83 11.63 76.18 -0.99 3 0 30.85-999 ?-999 ?-999 ? MG MG B 400 mSER~B 72 10.75 74.80 1.49 11.70 75.09 1.55 9.94 76.08 3.31 10.92 76.37 4.00 9.84 74.74 2.62 10.23 73.64 3.61 2 0 29.57-999 ?-999 ?-999 ? MG MG B 400 mCYH~B 73 8.94 76.93 3.11 8.21 76.59 2.51 8.93 78.05 5.26 9.68 78.72 5.97 8.94 78.23 3.74 7.72 79.04 3.29 2 0 26.79-999 ?-999 ?-999 ? MG MG B 400 mTYR~B 74 8.10 77.14 5.74 7.57 76.64 5.05 9.32 76.47 7.82 9.74 77.05 8.81 8.00 76.90 7.18 6.93 75.84 7.48 3 0 27.39-999 ?-999 ?-999 ? MG MG B 400 mGLN~B 75 9.97 75.45 7.26 9.54 75.06 6.45 12.33 76.03 7.77 13.18 76.10 8.66 11.22 74.98 7.85 11.69 73.69 7.18 2 0 31.16-999 ?-999 ?-999 ? MG MG B 400 mTHR~B 76 12.33 76.83 6.71 11.58 76.67 6.07 13.21 78.92 7.64 14.19 79.30 8.29 13.35 77.86 6.55 13.24 78.54 5.17 2 0 31.01-999 ?-999 ?-999 ? MG MG B 400 mILE~B 77 11.99 79.39 7.86 11.28 79.00 7.26 11.91 79.82 10.29 12.41 80.50 11.19 11.73 80.39 8.88 10.32 81.00 8.72 3 0 28.91-999 ?-999 ?-999 ? MG MG B 400 mLYS~B 78 11.51 78.56 10.48 11.12 78.11 9.68 13.13 77.89 12.19 13.50 78.17 13.34 11.66 77.93 11.80 11.10 76.50 11.77 2 0 30.95-999 ?-999 ?-999 ? MG MG B 400 mLYS~B 79 13.98 77.55 11.23 13.55 77.35 10.35 15.97 78.86 11.83 16.73 79.00 12.79 15.42 77.48 11.46 16.12 76.93 10.22 2 0 34.09-999 ?-999 ?-999 ? MG MG B 400 mALA~B 80 15.59 79.87 11.06 14.97 79.61 10.32 15.60 81.74 12.68 16.35 82.44 13.36 16.05 81.24 11.30 15.52 82.16 10.21 2 0 32.96-999 ?-999 ?-999 ? MG MG B 400 mARG~B 81 14.38 81.39 13.07 13.89 80.82 12.42 14.53 81.17 15.55 14.84 81.83 16.54 13.85 81.83 14.36 12.34 81.57 14.44 2 0 31.96-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 82 14.76 79.86 15.45 14.50 79.47 14.56 16.85 78.96 16.64 17.39 78.82 17.73 15.33 79.09 16.55 14.70 77.70 16.57 2 0 35.18-999 ?-999 ?-999 ? MG MG B 400 mGLU~B 83 17.53 78.99 15.50 16.98 79.12 14.68 19.70 80.19 15.46 19.23 81.13 14.82 18.98 78.85 15.51 19.42 77.97 14.34 2 0 37.84-999 ?-999 ?-999 ? MG MG B 400 mMETB 84 20.83 80.27 16.14 21.12 79.44 16.61 22.60 81.69 15.06 23.33 82.68 15.03 21.58 81.52 16.18 22.25 81.68 17.54 2 0 39.37-999 ?-999 ?-999 ? MG MG B 400 mGLU.B 85 22.64 80.74 14.13 21.99 79.99 14.29 23.31 82.13 12.28 22.17 82.47 11.98 23.56 80.81 13.00 23.30 79.65 12.04 2 0 40.28-999 ?-999 ?-999 ? MG MG B 400 mGLU.B 86 24.38 82.86 11.99 25.25 82.45 12.27 23.98 84.03 9.82 23.37 84.92 9.23 24.27 84.15 11.31 25.55 84.96 11.53 2 0 39.52-999 ?-999 ?-999 ? MG MG B 400 mHIS^B 87 24.44 82.94 9.20 24.93 82.31 9.80 23.34 81.49 7.58 23.67 80.41 8.07 24.21 82.73 7.78 25.56 82.57 7.05 3 0 39.10-999 ?-999 ?-999 ? MG MG B 400 mILE^B 88 22.24 81.65 6.86 22.10 82.58 6.51 21.39 79.98 5.22 21.30 80.71 4.23 21.32 80.55 6.63 19.86 80.98 6.92 3 0 36.91-999 ?-999 ?-999 ? MG MG B 400 mGLN.B 89 21.55 78.66 5.15 21.61 78.21 6.04 20.74 76.71 3.97 20.92 75.87 4.85 21.63 77.94 3.88 23.08 77.50 3.63 2 0 37.92-999 ?-999 ?-999 ? MG MG B 400 mMETB 90 19.77 76.61 3.06 19.73 77.37 2.41 19.22 74.51 1.92 19.96 74.93 1.01 18.86 75.47 3.06 17.42 75.94 2.88 2 0 36.55-999 ?-999 ?-999 ? MG MG B 400