HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 15-MAY-03 1PC6 COMPND PROTEIN NINB; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROBACTERIA PHAGE LAMBDA; SOURCE 3 ORGANISM_TAXID: 10710; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR R.ZHANG,S.BEASLEY,K.L.MAXWELL,A.M.EDWARDS,A.JOACHIMIAK, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET BME A 300 4 HET BME B 301 4 SITE 1 AC1 7 LYS A 73 CYS A 74 THR A 77 GLY A 98 SITE 1 AC2 4 CYS A 74 BME A 300 CYS B 74 GLY B 98 mMET.A 1 62.86 56.18 -25.91 62.01 56.64 -25.68 64.68 54.84 -25.00 64.14 55.05 -23.91 64.14 55.49 -26.25 65.16 56.50 -26.77 2 0 32.02-999 ?-999 ?-999 ? O1 BME A 300 mLYS.A 2 65.74 54.04 -25.14 66.06 53.93 -26.08 67.40 54.40 -23.47 67.99 55.15 -24.26 66.36 53.41 -23.99 67.03 52.08 -24.38 2 0 29.40-999 ?-999 ?-999 ? O1 BME A 300 mLYS.A 3 67.64 54.42 -22.16 67.09 53.77 -21.63 70.06 54.95 -21.89 70.44 53.77 -21.80 68.61 55.34 -21.58 68.45 55.43 -20.07 2 0 26.32-999 ?-999 ?-999 ? O1 BME A 300 mLEU^A 4 70.87 55.94 -22.26 70.42 56.84 -22.31 73.15 56.47 -21.55 72.83 57.58 -21.13 72.28 55.73 -22.55 72.63 56.21 -23.96 3 0 26.70-999 ?-999 ?-999 ? O1 BME A 300 mTHR^A 5 74.26 55.85 -21.17 74.40 54.95 -21.58 76.60 56.44 -20.72 77.11 55.40 -21.14 75.17 56.47 -20.22 75.09 55.78 -18.85 2 0 24.27-999 ?-999 ?-999 ? O1 BME A 300 mPHE^A 6 77.25 57.59 -20.68 76.72 58.36 -20.33 79.49 58.30 -20.07 79.71 59.51 -20.05 78.62 57.69 -21.14 78.72 58.56 -22.39 3 0 25.51-999 ?-999 ?-999 ? O1 BME A 300 mGLU^A 7 79.96 57.49 -19.15 79.66 56.53 -19.22 82.11 58.39 -18.94 82.70 57.54 -19.61 80.86 58.01 -18.14 81.19 56.92 -17.13 2 0 23.09-999 ?-999 ?-999 ? O1 BME A 300 mILE^A 8 82.49 59.66 -18.88 81.93 60.25 -18.32 84.93 59.85 -18.81 85.17 60.50 -17.79 83.67 60.09 -19.62 83.58 61.57 -19.99 3 0 25.48-999 ?-999 ?-999 ? C1 BME A 300 mARG.A 9 85.71 58.88 -19.27 85.36 58.43 -20.09 88.12 58.87 -19.59 89.22 59.21 -19.14 86.97 58.51 -18.64 86.98 56.99 -18.31 2 0 25.79-999 ?-999 ?-999 ? C1 BME A 300 mSER~A 10 87.86 58.81 -20.90 86.93 58.52 -21.12 88.25 59.89 -23.07 87.06 59.71 -23.36 88.87 59.13 -21.90 89.54 57.86 -22.42 2 0 29.58-999 ?-999 ?-999 ? C1 BME A 300 mPRO~A 11 89.04 60.72 -23.77 89.99 60.77 -23.45 87.87 60.57 -25.93 86.99 60.98 -26.68 88.53 61.49 -24.92 89.78 62.17 -25.46 3 0 32.30-999 ?-999 ?-999 ? C1 BME A 300 mALA~A 12 88.32 59.32 -25.96 89.07 59.12 -25.33 86.31 58.19 -26.37 85.36 58.24 -27.16 87.74 58.35 -26.87 88.49 57.02 -26.80 2 0 33.63-999 ?-999 ?-999 ? C1 BME A 300 mHIS~A 13 86.17 58.02 -25.06 87.02 58.01 -24.55 84.01 59.10 -24.69 82.83 59.01 -25.03 84.85 57.86 -24.44 84.98 57.63 -22.92 3 0 30.31-999 ?-999 ?-999 ? O1 BME A 300 mGLN~A 14 84.63 60.26 -24.53 85.59 60.18 -24.27 83.39 61.70 -26.15 82.30 62.24 -26.35 83.94 61.53 -24.73 84.91 62.67 -24.42 2 0 30.54-999 ?-999 ?-999 ? C1 BME A 300 mGLN~A 15 84.15 61.22 -27.13 85.00 60.80 -26.81 82.50 60.53 -28.83 81.69 60.93 -29.66 83.77 61.32 -28.53 84.92 60.82 -29.41 2 0 34.11-999 ?-999 ?-999 ? O1 BME A 300 mASN~A 16 82.31 59.42 -28.13 83.05 59.20 -27.49 79.90 59.41 -27.91 78.90 59.42 -28.61 81.12 58.59 -28.31 81.19 57.34 -27.42 2 0 33.04-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 17 80.02 60.09 -26.78 80.92 59.99 -26.34 78.54 62.03 -27.13 77.38 62.13 -27.51 78.96 60.90 -26.23 79.37 61.44 -24.88 2 0 30.80-999 ?-999 ?-999 ? O1 BME A 300 mILE~A 18 79.49 62.89 -27.48 80.41 62.68 -27.13 78.57 63.66 -29.67 77.88 64.45 -30.31 79.18 64.05 -28.32 80.43 64.96 -28.55 3 0 33.38-999 ?-999 ?-999 ? O1 BME A 300 mHIS~A 19 78.81 62.42 -30.09 79.39 61.88 -29.48 76.85 61.45 -31.05 75.91 61.77 -31.76 78.26 61.93 -31.34 79.10 60.76 -31.87 3 0 35.87-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 20 76.73 60.69 -29.97 77.58 60.51 -29.48 74.49 61.32 -29.40 73.37 61.27 -29.88 75.44 60.16 -29.56 75.58 59.43 -28.25 2 0 33.71-999 ?-999 ?-999 ? O1 BME A 300 mVAL~A 21 74.94 62.37 -28.72 75.88 62.29 -28.38 73.69 64.16 -29.85 72.61 64.72 -29.98 74.08 63.53 -28.52 74.76 64.59 -27.65 3 0 33.13-999 ?-999 ?-999 ? O1 BME A 300 mGLN~A 22 74.60 64.07 -30.83 75.44 63.59 -30.57 73.33 63.76 -32.89 72.49 64.27 -33.63 74.35 64.63 -32.16 75.66 64.71 -32.97 2 0 36.91-999 ?-999 ?-999 ? O1 BME A 300 mGLN~A 23 73.42 62.45 -32.68 74.14 62.18 -32.05 71.07 61.66 -32.82 70.18 60.89 -33.18 72.51 61.50 -33.32 73.00 60.06 -33.09 2 0 37.63-999 ?-999 ?-999 ? O1 BME A 300 mILE.A 24 70.84 62.69 -32.00 71.64 63.25 -31.81 68.60 63.70 -32.42 69.05 64.56 -33.17 69.51 62.93 -31.45 69.61 63.71 -30.10 3 0 36.25-999 ?-999 ?-999 ? O1 BME A 300 mLEU.A 25 67.32 63.35 -32.39 67.11 62.61 -31.75 65.53 64.95 -32.36 64.70 64.52 -31.56 66.33 63.99 -33.24 65.39 62.94 -33.84 3 0 38.61-999 ?-999 ?-999 ? C2 BME B 301 mPRO.A 26 65.79 66.26 -32.48 66.49 66.52 -33.14 63.53 66.95 -31.78 63.06 66.40 -32.77 65.03 67.19 -31.64 65.47 68.56 -32.16 3 0 37.55-999 ?-999 ?-999 ? C2 BME B 301 mASP.A 27 62.78 67.36 -30.76 63.29 67.81 -30.03 60.74 68.03 -29.66 60.94 67.80 -28.47 61.35 67.14 -30.75 61.08 65.65 -30.46 2 0 37.12-999 ?-999 ?-999 ? C2 BME B 301 mPRO.A 28 60.01 69.08 -30.07 59.92 69.18 -31.06 58.45 69.21 -28.16 58.57 69.25 -26.93 59.39 69.98 -29.08 58.63 70.98 -29.96 3 0 36.42-999 ?-999 ?-999 ? S2 BME B 301 mTHR.A 29 57.51 68.50 -28.78 57.56 68.56 -29.78 57.07 66.76 -27.01 56.92 67.01 -25.82 56.50 67.70 -28.08 55.64 66.88 -29.10 2 0 35.83-999 ?-999 ?-999 ? S2 BME B 301 mLYS.A 30 57.72 65.68 -27.44 57.77 65.59 -28.43 59.82 64.83 -26.56 60.48 63.97 -27.15 58.30 64.73 -26.50 57.85 63.31 -26.84 2 0 33.36-999 ?-999 ?-999 ? C2 BME B 301 mPRO.A 31 60.41 65.88 -25.94 59.77 66.51 -25.50 62.59 65.08 -25.05 62.01 64.55 -24.09 61.86 66.07 -25.94 62.02 67.51 -25.45 3 0 32.19-999 ?-999 ?-999 ? C2 BME B 301 mILE^A 32 63.86 64.82 -25.38 64.19 65.30 -26.19 65.73 64.69 -23.81 66.17 65.77 -24.23 64.68 63.90 -24.59 65.36 62.80 -25.46 3 0 30.13-999 ?-999 ?-999 ? C2 BME B 301 mVAL^A 33 66.11 64.14 -22.67 65.70 63.25 -22.48 68.50 64.30 -21.81 68.77 63.11 -21.66 67.06 64.79 -21.77 66.54 64.68 -20.30 3 0 27.31-999 ?-999 ?-999 ? C2 BME B 301 mVAL^A 34 69.41 65.24 -22.01 69.03 66.15 -22.16 71.36 65.61 -20.75 71.61 66.81 -20.71 70.84 64.96 -22.02 71.56 65.59 -23.21 3 0 27.38-999 ?-999 ?-999 ? O1 BME A 300 mTHR^A 35 71.53 64.82 -19.71 71.32 63.86 -19.87 73.45 65.01 -18.15 73.83 63.84 -18.12 72.00 65.36 -18.45 71.07 64.88 -17.31 2 0 24.00-999 ?-999 ?-999 ? O1 BME A 300 mILE^A 36 74.25 66.05 -17.96 73.80 66.93 -18.07 75.77 65.96 -16.11 74.88 66.49 -15.44 75.67 65.89 -17.64 76.51 67.04 -18.24 3 0 23.33-999 ?-999 ?-999 ? C1 BME A 300 mGLN^A 37 76.83 65.41 -15.53 77.51 65.00 -16.13 78.31 65.22 -13.48 79.00 64.28 -13.85 76.93 65.46 -14.08 75.93 64.46 -13.48 2 0 19.90-999 ?-999 ?-999 ? C1 BME A 300 mGLU^A 38 78.69 66.10 -12.56 78.03 66.83 -12.39 79.97 64.70 -11.05 78.92 64.17 -10.69 79.97 65.99 -11.85 80.13 67.15 -10.86 2 0 18.57-999 ?-999 ?-999 ? C1 BME A 300 mARG.A 39 81.15 64.18 -10.76 81.94 64.69 -11.11 82.51 62.94 -9.16 83.59 63.26 -9.66 81.24 62.97 -9.97 81.15 61.74 -10.86 2 0 16.22-999 ?-999 ?-999 ? C1 BME A 300 mASN.A 40 82.37 62.56 -7.89 81.43 62.35 -7.62 83.97 61.04 -6.91 85.16 60.76 -6.98 83.50 62.49 -6.99 83.12 63.00 -5.61 2 0 14.62-999 ?-999 ?-999 ? C1 BME A 300 mARG.A 41 83.02 60.13 -6.75 82.09 60.49 -6.69 83.00 58.06 -8.02 81.86 58.16 -8.48 83.35 58.72 -6.68 82.58 58.06 -5.54 2 0 13.66-999 ?-999 ?-999 ? C1 BME A 300 mSER~A 42 83.98 57.42 -8.64 84.86 57.44 -8.16 82.45 56.04 -10.02 81.81 55.76 -9.02 83.78 56.74 -9.93 84.88 55.72 -10.16 2 0 16.68-999 ?-999 ?-999 ? C1 BME A 300 mLEU~A 43 82.04 55.73 -11.25 82.68 56.00 -11.97 80.90 53.57 -11.13 79.94 52.93 -10.69 80.77 55.04 -11.51 80.42 55.16 -12.99 3 0 16.92-999 ?-999 ?-999 ? O1 BME A 300 mASP~A 44 82.09 53.03 -11.33 82.78 53.66 -11.69 82.46 51.44 -9.52 81.94 50.47 -8.99 82.36 51.64 -11.03 83.66 51.21 -11.72 2 0 17.94-999 ?-999 ?-999 ? O1 BME A 300 mGLN~A 45 83.15 52.35 -8.85 83.54 53.08 -9.40 81.92 52.06 -6.77 81.70 51.12 -6.01 83.29 52.26 -7.40 83.88 53.55 -6.83 2 0 15.31-999 ?-999 ?-999 ? O1 BME A 300 mASN~A 46 80.99 52.97 -7.09 81.30 53.68 -7.72 79.04 51.51 -6.63 78.48 51.02 -5.65 79.64 52.90 -6.55 78.74 53.91 -7.24 2 0 12.58-999 ?-999 ?-999 ? O1 BME A 300 mARG~A 47 79.13 50.87 -7.80 79.60 51.38 -8.52 79.08 48.62 -6.82 78.33 47.77 -6.32 78.57 49.53 -7.95 78.93 48.95 -9.32 2 0 14.85-999 ?-999 ?-999 ? O1 BME A 300 mLYS~A 48 80.34 48.80 -6.43 80.83 49.52 -6.93 80.33 48.40 -4.01 79.89 47.53 -3.25 80.94 48.01 -5.36 82.47 48.20 -5.34 2 0 14.72-999 ?-999 ?-999 ? O1 BME A 300 mLEU~A 49 80.28 49.70 -3.70 80.68 50.31 -4.40 78.29 49.61 -2.24 77.97 49.06 -1.19 79.70 50.16 -2.44 79.61 51.69 -2.40 3 0 10.97-999 ?-999 ?-999 ? O1 BME A 300 mTRP~A 50 77.45 49.77 -3.24 77.82 50.23 -4.05 75.91 47.81 -3.15 74.89 47.30 -2.72 76.08 49.30 -3.12 75.21 49.96 -4.18 3 0 10.84-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 51 76.90 47.10 -3.67 77.67 47.63 -4.02 77.14 45.17 -2.28 76.59 44.17 -1.81 76.81 45.65 -3.69 77.80 45.08 -4.70 2 0 14.17-999 ?-999 ?-999 ? O1 BME A 300 mCYH~A 52 78.04 45.89 -1.61 78.41 46.66 -2.14 77.29 45.83 0.68 76.84 44.93 1.40 78.45 45.58 -0.24 79.59 46.48 0.21 2 0 13.09-999 ?-999 ?-999 ? O1 BME A 300 mLEU~A 53 76.82 47.07 0.67 77.31 47.69 0.06 74.57 46.47 1.28 73.95 46.03 2.24 75.70 47.47 1.49 75.26 48.89 1.11 3 0 10.21-999 ?-999 ?-999 ? O1 BME A 300 mGLY~A 54 74.32 46.10 0.02 74.90 46.52 -0.67 73.48 43.82 0.39 72.56 43.25 0.99 73.25 45.16 -0.27-999.99-999.99-999.99 1 0 12.91-999 ?-999 ?-999 ? O1 BME A 300 mASP~A 55 74.70 43.31 0.29 75.34 43.89 -0.21 74.88 42.05 2.37 74.25 41.17 2.94 75.07 42.03 0.88 76.53 41.69 0.56 2 0 15.59-999 ?-999 ?-999 ? O1 BME A 300 mVAL~A 56 75.45 43.06 3.01 75.95 43.70 2.44 73.84 43.28 4.79 73.37 42.69 5.75 75.32 43.18 4.45 76.01 44.45 4.97 3 0 14.14-999 ?-999 ?-999 ? O1 BME A 300 mSER~A 57 73.12 44.01 3.96 73.65 44.41 3.21 71.01 42.88 4.21 70.25 42.61 5.13 71.70 44.22 4.13 71.15 44.99 2.93 2 0 13.35-999 ?-999 ?-999 ? O1 BME A 300 mARG~A 58 71.28 42.06 3.21 71.93 42.43 2.54 71.19 39.74 4.17 70.42 38.93 4.68 70.69 40.73 3.13 70.97 40.13 1.74 2 0 16.99-999 ?-999 ?-999 ? O1 BME A 300 mGLN~A 59 72.47 39.81 4.50 72.98 40.57 4.09 73.11 39.09 6.90 72.94 38.17 7.68 73.04 38.83 5.41 74.41 38.43 4.88 2 0 18.55-999 ?-999 ?-999 ? O1 BME A 300 mVAL~A 60 73.36 40.32 7.32 73.46 41.03 6.62 72.35 41.35 9.38 71.99 42.42 8.88 73.48 40.52 8.75 74.88 41.13 9.07 3 0 17.44-999 ?-999 ?-999 ? O1 BME A 300 mGLU.A 61 71.76 40.84 10.46 72.10 39.95 10.78 71.24 42.43 12.24 71.99 41.94 13.08 70.70 41.60 11.09 69.59 40.69 11.60 2 0 17.60-999 ?-999 ?-999 ? O1 BME A 300 mTRP.A 62 70.85 43.70 12.24 70.23 43.94 11.50 70.31 44.77 14.41 69.22 45.33 14.26 71.28 44.65 13.25 71.43 46.03 12.63 3 0 15.95-999 ?-999 ?-999 ? O1 BME A 300 mHIS.A 63 70.72 44.23 15.55 71.61 43.78 15.50 68.42 44.11 16.58 67.62 45.01 16.88 69.92 44.31 16.77 70.17 45.65 17.49 3 0 18.74-999 ?-999 ?-999 ? O1 BME A 300 mGLY.A 64 68.03 42.95 16.07 68.77 42.32 15.83 65.91 43.01 14.61 64.74 42.64 14.44 66.62 42.67 15.90-999.99-999.99-999.99 1 0 20.17-999 ?-999 ?-999 ? O1 BME B 301 mARG.A 65 66.56 43.72 13.69 67.49 44.00 13.93 66.81 44.15 11.23 68.00 44.44 11.37 65.88 44.03 12.44 65.03 45.30 12.58 2 0 17.68-999 ?-999 ?-999 ? O1 BME B 301 mTRP.A 66 66.26 43.91 10.06 65.29 43.67 10.08 66.96 45.39 8.26 65.88 45.97 8.14 67.04 44.00 8.85 66.55 42.97 7.84 3 0 15.95-999 ?-999 ?-999 ? O1 BME A 300 mLEU.A 67 68.11 45.93 7.89 68.91 45.35 8.04 68.50 47.18 5.86 69.21 46.27 5.43 68.17 47.26 7.33 69.23 48.07 8.05 3 0 12.27-999 ?-999 ?-999 ? O1 BME A 300 mASP~A 68 68.00 48.15 5.10 67.44 48.82 5.59 69.61 48.86 3.44 70.18 49.42 4.36 68.26 48.20 3.67 67.14 48.96 2.96 2 0 10.98-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 69 70.11 48.79 2.22 69.53 48.31 1.55 71.56 50.83 2.33 72.60 51.22 2.86 71.41 49.37 1.91 71.70 49.24 0.42 2 0 8.72-999 ?-999 ?-999 ? O1 BME A 300 mGLU~A 70 70.53 51.63 2.10 69.73 51.19 1.69 70.81 53.21 3.94 71.67 53.98 4.38 70.60 53.04 2.45 69.31 53.76 2.04 2 0 5.92-999 ?-999 ?-999 ? O1 BME A 300 mSER~A 71 70.01 52.49 4.71 69.36 51.92 4.22 71.48 52.10 6.62 72.02 52.66 7.57 70.10 52.54 6.16 69.02 51.64 6.78 2 0 6.76-999 ?-999 ?-999 ? O1 BME A 300 mTRP~A 72 72.07 51.09 5.97 71.53 50.70 5.22 74.47 51.65 6.00 75.51 51.72 6.67 73.40 50.63 6.36 73.73 49.28 5.70 3 0 7.13-999 ?-999 ?-999 ? O1 BME A 300 mLYS~A 73 74.24 52.46 4.97 73.37 52.31 4.49 75.33 54.46 5.75 76.43 54.87 6.13 75.23 53.47 4.59 74.82 54.18 3.30 2 0 -3.94-999 ?-999 ?-999 ? O1 BME A 300smCYH~A 74 74.19 54.81 6.32 73.38 54.40 5.90 74.97 55.22 8.63 75.88 55.89 9.11 74.14 55.73 7.46 72.69 55.91 7.93 2 0 3.51-999 ?-999 ?-999 ? C2 BME A 300smVAL~A 75 74.63 54.01 9.09 73.87 53.58 8.60 76.82 53.40 9.95 77.61 53.80 10.81 75.32 53.39 10.20 74.85 51.94 10.40 3 0 6.86-999 ?-999 ?-999 ? C2 BME A 300 mPHE~A 76 77.21 52.95 8.77 76.49 52.65 8.14 79.20 54.30 8.42 80.23 54.55 9.03 78.63 52.91 8.46 78.88 52.17 7.14 3 0 7.25-999 ?-999 ?-999 ? C2 BME A 300 mTHR~A 77 78.55 55.22 7.72 77.72 54.91 7.27 79.08 57.20 9.06 79.98 57.97 9.40 79.06 56.59 7.66 78.19 57.45 6.76 2 0 -4.82-999 ?-999 ?-999 ? C2 BME A 300smALA~A 78 78.10 56.84 9.88 77.44 56.21 9.49 79.25 56.96 12.05 79.66 57.67 12.95 78.03 57.36 11.24 76.77 56.85 11.92 2 0 6.27-999 ?-999 ?-999 ? C2 BME A 300 mALA~A 79 79.82 55.80 11.72 79.37 55.34 10.96 82.29 56.05 12.09 83.28 55.96 12.81 81.00 55.28 12.41 81.18 53.79 12.09 2 0 9.45-999 ?-999 ?-999 ? C2 BME A 300 mLEU~A 80 82.27 56.81 10.99 81.41 56.79 10.49 83.29 59.06 10.94 84.19 59.65 11.54 83.44 57.58 10.59 83.70 57.43 9.09 3 0 9.64-999 ?-999 ?-999 ? C2 BME A 300 mLYS~A 81 82.16 59.64 10.56 81.51 59.05 10.09 80.65 61.24 11.62 79.60 60.71 11.25 81.93 61.05 10.82 81.85 61.81 9.50 2 0 8.76-999 ?-999 ?-999 ? C2 BME A 300 mGLN.A 82 80.75 62.00 12.71 81.67 62.36 12.88 78.45 62.88 12.82 78.65 63.78 12.01 79.60 62.28 13.58 79.96 63.26 14.69 2 0 9.63-999 ?-999 ?-999 ? C2 BME A 300 mGLN.A 83 77.25 62.41 13.10 77.23 61.69 13.79 75.80 64.34 12.92 75.92 64.58 14.11 76.07 62.93 12.42 74.87 62.04 12.73 2 0 7.77-999 ?-999 ?-999 ? S2 BME A 300 mASP^A 84 75.45 65.26 12.02 75.41 64.94 11.08 73.71 66.75 12.94 72.86 65.99 12.53 75.15 66.63 12.46 75.39 67.64 11.32 2 0 9.83-999 ?-999 ?-999 ? S2 BME A 300 mVAL^A 85 73.46 67.69 13.84 74.25 68.24 14.11 71.65 69.29 14.03 72.45 70.22 14.08 72.11 67.89 14.36 72.07 67.73 15.88 3 0 11.32-999 ?-999 ?-999 ? O1 BME B 301 mVAL^A 86 70.38 69.46 13.71 69.82 68.63 13.73 68.40 70.96 13.78 67.68 69.98 13.94 69.88 70.78 13.37 70.08 71.01 11.86 3 0 11.86-999 ?-999 ?-999 ? S2 BME B 301 mPRO^A 87 67.94 72.22 13.97 68.62 72.94 13.83 65.56 72.10 13.27 65.79 72.39 12.10 66.54 72.49 14.36 66.53 73.99 14.61 3 0 13.62-999 ?-999 ?-999 ? S2 BME B 301 mASN.A 88 64.46 71.45 13.64 64.38 71.27 14.62 62.69 72.24 12.12 62.84 73.36 12.62 63.47 71.04 12.65 62.51 69.97 13.22 2 0 12.11-999 ?-999 ?-999 ? S2 BME B 301 mLEU.A 89 61.85 72.01 11.11 61.81 71.06 10.82 60.04 73.71 11.44 59.91 74.93 11.51 61.07 73.09 10.50 60.37 72.59 9.24 3 0 13.67-999 ?-999 ?-999 ? S2 BME B 301 mALA.A 90 59.29 72.86 12.14 59.50 71.90 11.98 58.88 74.18 14.19 58.19 74.98 14.83 58.27 73.33 13.07 57.55 72.13 13.66 2 0 16.40-999 ?-999 ?-999 ? S2 BME B 301 mGLY.A 91 60.18 73.99 14.43 60.61 73.30 13.86 60.58 74.29 16.86 60.47 75.09 17.78 60.88 74.75 15.45-999.99-999.99-999.99 1 0 17.38-999 ?-999 ?-999 ? S2 BME B 301 mASN.A 92 60.44 72.99 17.04 60.56 72.41 16.23 60.85 71.18 18.61 60.60 70.49 19.60 60.13 72.50 18.37 58.62 72.30 18.50 2 0 18.10-999 ?-999 ?-999 ? S2 BME B 301 mGLY.A 93 61.74 70.84 17.71 61.87 71.48 16.95 63.67 69.66 17.02 64.06 70.73 16.53 62.45 69.60 17.87-999.99-999.99-999.99 1 0 15.31-999 ?-999 ?-999 ? S2 BME B 301 mPHE^A 94 64.28 68.51 16.81 63.84 67.71 17.21 65.52 67.35 15.01 64.74 66.39 15.07 65.50 68.46 16.04 66.68 68.33 17.01 3 0 12.43-999 ?-999 ?-999 ? S2 BME B 301 mVAL^A 95 66.42 67.52 14.05 66.94 68.38 14.11 68.12 66.29 12.91 68.92 67.23 12.83 66.62 66.55 13.00 66.05 67.04 11.64 3 0 8.72-999 ?-999 ?-999 ? S2 BME B 301 mVAL^A 96 68.48 65.01 12.98 67.72 64.38 13.08 70.15 64.18 11.47 69.39 63.43 10.87 69.87 64.59 12.90 70.15 63.42 13.85 3 0 7.88-999 ?-999 ?-999 ? O1 BME B 301 mILE^A 97 71.25 64.69 10.92 71.79 65.26 11.54 72.93 63.69 9.42 73.92 64.08 10.05 71.61 64.43 9.55 71.74 65.75 8.76 3 0 5.58-999 ?-999 ?-999 ? O1 BME B 301 mGLY.A 98 72.94 62.65 8.60 72.07 62.43 8.17 75.06 62.65 7.40 74.64 63.66 6.84 74.17 61.90 8.39-999.99-999.99-999.99 1 0 -3.52-999 ?-999 ?-999 ? S2 BME A 300smGLN.A 99 76.28 62.16 7.19 76.50 61.33 7.71 76.97 62.31 4.85 76.63 61.15 4.64 77.20 62.81 6.26 78.65 62.53 6.65 2 0 -4.63-999 ?-999 ?-999 ? C2 BME A 300smSER.A 100 77.17 63.19 3.88 77.46 64.10 4.19 78.13 62.03 1.92 79.29 62.45 1.97 76.98 62.85 2.47 76.82 64.13 1.64 2 0 5.24-999 ?-999 ?-999 ? C1 BME A 300 mTHR.A 101 77.81 60.84 1.41 76.84 60.62 1.46 79.33 60.60 -0.47 80.48 60.41 -0.85 78.82 59.97 0.83 78.23 58.59 0.55 2 0 -5.25-999 ?-999 ?-999 ? C1 BME A 300smSER.A 102 78.46 61.36 -1.13 77.56 61.41 -0.69 79.89 63.08 -2.11 80.90 63.12 -2.82 78.79 62.05 -2.37 77.55 62.77 -2.92 2 0 8.48-999 ?-999 ?-999 ? C1 BME A 300 mARG.A 103 79.68 63.92 -1.10 78.82 63.77 -0.61 81.96 64.36 -0.27 83.00 65.00 -0.41 80.64 64.95 -0.75 80.05 65.87 0.32 2 0 9.96-999 ?-999 ?-999 ? C1 BME A 300 mMET.A 104 81.93 63.15 0.29 81.02 62.74 0.32 84.39 62.65 -0.09 84.30 62.61 -1.32 83.15 62.50 0.80 82.92 61.00 1.03 2 0 9.57-999 ?-999 ?-999 ? C1 BME A 300 mARG~A 105 85.55 62.79 0.56 85.46 62.81 1.56 87.32 61.49 -0.44 86.88 60.53 0.19 86.84 62.90 -0.13 87.86 63.61 0.75 2 0 13.18-999 ?-999 ?-999 ? C1 BME A 300 mVAL~A 106 88.22 61.37 -1.41 88.51 62.24 -1.82 89.39 59.27 -0.68 89.36 58.04 -0.67 88.74 60.06 -1.81 89.73 60.19 -2.97 3 0 14.85-999 ?-999 ?-999 ? C1 BME A 300 mGLY~A 107 90.00 59.98 0.27 89.98 60.97 0.14 89.62 58.72 2.36 89.83 57.65 2.93 90.64 59.31 1.39-999.99-999.99-999.99 1 0 15.59-999 ?-999 ?-999 ? C1 BME A 300 mGLU~A 108 88.51 59.44 2.54 88.49 60.29 2.00 86.63 57.92 2.78 86.52 56.83 3.33 87.42 59.04 3.43 86.46 60.21 3.66 2 0 12.11-999 ?-999 ?-999 ? C1 BME A 300 mPHE~A 109 86.06 58.23 1.62 86.22 59.17 1.32 86.02 55.93 0.83 85.42 54.86 0.98 85.28 57.26 0.87 85.03 57.78 -0.54 3 0 10.56-999 ?-999 ?-999 ? C1 BME A 300 mALA~A 110 87.33 56.00 0.63 87.69 56.92 0.50 88.00 54.07 1.95 87.85 52.85 1.99 88.15 54.80 0.60 89.61 55.18 0.35 2 0 13.77-999 ?-999 ?-999 ? C1 BME A 300 mGLU~A 111 88.02 54.84 3.04 88.14 55.81 2.85 86.52 53.66 4.64 86.41 52.66 5.35 87.88 54.29 4.39 88.11 55.38 5.44 2 0 13.11-999 ?-999 ?-999 ? C1 BME A 300 mLEU~A 112 85.48 54.27 4.07 85.72 55.08 3.54 84.04 52.36 3.69 83.51 51.47 4.35 84.12 53.77 4.22 83.15 54.66 3.44 3 0 9.83-999 ?-999 ?-999 ? C1 BME A 300 mLEU~A 113 84.59 52.17 2.50 84.98 52.99 2.09 85.38 49.84 2.68 85.04 48.65 2.71 84.60 50.86 1.86 85.21 50.96 0.45 3 0 12.10-999 ?-999 ?-999 ? C1 BME A 300 mGLU~A 114 86.44 50.31 3.34 86.60 51.29 3.21 86.46 49.01 5.39 86.44 47.83 5.77 87.28 49.45 4.17 88.55 50.21 4.62 2 0 14.81-999 ?-999 ?-999 ? C1 BME A 300 mLEU~A 115 85.77 49.98 5.99 85.88 50.89 5.58 83.91 48.65 6.76 83.82 47.59 7.39 84.94 49.71 7.14 84.23 50.98 7.58 3 0 13.11-999 ?-999 ?-999 ? C1 BME A 300 mILE~A 116 83.13 48.94 5.71 83.30 49.83 5.29 82.68 46.61 4.98 82.09 45.61 5.39 82.11 48.01 5.25 81.45 48.51 3.97 3 0 12.11-999 ?-999 ?-999 ? O1 BME A 300 mGLN~A 117 83.82 46.55 4.31 84.20 47.44 4.05 84.91 44.55 5.25 84.72 43.35 5.39 84.44 45.27 3.98 85.63 45.48 3.02 2 0 15.65-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 118 85.52 45.30 6.16 85.60 46.27 5.91 84.84 44.23 8.28 84.89 43.13 8.84 86.00 44.74 7.42 86.79 45.80 8.18 2 0 17.41-999 ?-999 ?-999 ? O1 BME A 300 mPHE~A 119 83.79 45.04 8.39 83.88 45.91 7.90 81.99 43.39 8.63 81.75 42.46 9.38 82.61 44.68 9.16 81.56 45.78 9.09 3 0 15.89-999 ?-999 ?-999 ? O1 BME A 300 mGLY~A 120 81.74 43.35 7.32 81.99 44.17 6.81 82.00 40.92 6.82 81.51 39.80 6.93 81.13 42.17 6.74-999.99-999.99-999.99 1 0 16.77-999 ?-999 ?-999 ? O1 BME A 300 mTHR~A 121 83.29 41.15 6.76 83.55 42.11 6.67 84.17 39.28 8.11 84.07 38.05 8.08 84.25 40.08 6.83 85.64 40.64 6.69 2 0 20.02-999 ?-999 ?-999 ? O1 BME A 300 mGLU~A 122 84.22 39.95 9.25 84.30 40.94 9.16 82.74 38.70 10.77 82.53 37.98 11.74 84.14 39.22 10.50 84.61 40.09 11.67 2 0 21.51-999 ?-999 ?-999 ? O1 BME A 300 mARG~A 123 81.79 39.06 9.91 82.11 39.65 9.16 80.12 37.38 9.19 79.01 36.85 9.21 80.41 38.60 10.06 79.40 39.71 9.72 2 0 20.54-999 ?-999 ?-999 ? O1 BME A 300 mGLY.A 124 81.12 36.95 8.41 81.97 37.47 8.47 80.09 36.10 6.33 79.47 35.23 5.72 80.93 35.79 7.55-999.99-999.99-999.99 1 0 22.73-999 ?-999 ?-999 ? O1 BME A 300 mVAL.A 125 80.08 37.38 5.99 80.63 37.98 6.57 79.91 37.29 3.55 81.12 37.38 3.31 79.32 37.84 4.84 79.31 39.40 4.78 3 0 20.07-999 ?-999 ?-999 ? O1 BME A 300 mLYS.A 126 79.06 36.69 2.72 78.12 36.62 3.06 79.28 37.33 0.46 78.16 37.81 0.31 79.50 36.17 1.43 78.65 34.98 1.00 2 0 21.87-999 ?-999 ?-999 ? O1 BME A 300 mTRP~A 127 80.35 37.80 -0.17 81.20 37.32 0.04 79.74 38.53 -2.47 80.36 37.72 -3.16 80.26 38.93 -1.10 81.61 39.60 -1.23 3 0 19.93-999 ?-999 ?-999 ? O1 BME A 300 mSER~A 128 78.62 39.13 -2.86 78.28 39.80 -2.20 78.71 39.23 -5.37 78.63 38.54 -6.40 77.93 38.84 -4.13 76.57 39.53 -4.16 2 0 20.47-999 ?-999 ?-999 ? O1 BME A 300 mASP~A 129 79.43 40.34 -5.27 79.40 40.78 -4.38 81.31 39.87 -6.76 81.53 39.61 -7.94 80.21 40.85 -6.38 80.80 42.21 -6.02 2 0 20.30-999 ?-999 ?-999 ? O1 BME A 300 mGLU~A 130 81.98 39.32 -5.75 81.71 39.64 -4.84 82.41 37.08 -6.61 83.03 36.42 -7.44 83.03 38.32 -5.98 83.69 37.88 -4.67 2 0 23.10-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 131 81.19 36.76 -6.20 80.81 37.38 -5.51 80.26 35.71 -8.22 80.47 34.75 -8.97 80.49 35.59 -6.71 79.16 35.44 -5.99 2 0 24.95-999 ?-999 ?-999 ? O1 BME A 300 mARG~A 132 79.82 36.88 -8.65 79.66 37.56 -7.94 80.92 36.96 -10.79 81.06 36.15 -11.70 79.58 37.10 -10.07 79.03 38.51 -10.31 2 0 25.15-999 ?-999 ?-999 ? O1 BME A 300 mLEU~A 133 81.89 37.77 -10.37 81.61 38.36 -9.61 83.83 36.39 -11.16 84.49 36.14 -12.17 83.23 37.79 -10.95 84.15 38.63 -10.06 3 0 26.11-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 134 83.58 35.49 -10.21 83.03 35.85 -9.45 83.28 33.28 -11.28 83.81 32.34 -11.86 84.07 34.12 -10.27 83.99 33.48 -8.89 2 0 28.88-999 ?-999 ?-999 ? O1 BME A 300 mLEU~A 135 82.01 33.64 -11.49 81.70 34.41 -10.94 81.49 33.38 -13.87 81.15 32.70 -14.84 81.18 32.93 -12.45 79.71 33.17 -12.14 3 0 30.17-999 ?-999 ?-999 ? O1 BME A 300 mGLU~A 136 82.13 34.54 -13.98 82.31 35.00 -13.11 83.78 34.40 -15.78 83.91 34.15 -16.98 82.53 35.10 -15.27 82.80 36.59 -15.14 2 0 30.50-999 ?-999 ?-999 ? O1 BME A 300 mTRP~A 137 84.70 34.09 -14.87 84.47 34.39 -13.94 85.58 31.97 -15.52 86.17 31.34 -16.38 85.93 33.39 -15.21 86.93 33.43 -14.06 3 0 32.76-999 ?-999 ?-999 ? O1 BME A 300 mLYS~A 138 84.58 31.47 -14.81 84.19 32.10 -14.14 83.51 29.99 -16.41 83.60 28.93 -17.03 84.10 30.12 -15.00 83.04 29.81 -13.95 2 0 34.55-999 ?-999 ?-999 ? O1 BME A 300 mALA~A 139 82.92 31.08 -16.90 82.94 31.86 -16.28 83.31 31.39 -19.35 83.17 30.88 -20.48 82.30 31.12 -18.24 81.21 32.19 -18.26 2 0 35.24-999 ?-999 ?-999 ? O1 BME A 300 mARG~A 140 84.31 32.21 -19.05 84.29 32.57 -18.12 86.09 31.28 -20.42 86.14 30.91 -21.59 85.33 32.55 -20.03 86.28 33.60 -19.44 2 0 36.18-999 ?-999 ?-999 ? O1 BME A 300 mTRP~A 141 86.66 30.59 -19.43 86.52 31.00 -18.52 86.54 28.18 -20.10 85.31 28.36 -20.26 87.42 29.36 -19.66 88.17 28.98 -18.38 3 0 38.85-999 ?-999 ?-999 ? O1 BME A 300 mMET.B 1 74.40 67.05 -5.30 74.27 67.25 -4.32 75.42 67.88 -7.53 76.17 68.69 -6.88 74.61 66.76 -6.78 73.21 66.51 -7.44 2 0 14.07-999 ?-999 ?-999 ? C1 BME A 300 mLYS.B 2 75.27 67.89 -8.86 74.65 67.17 -9.18 75.54 68.36 -11.18 76.42 68.13 -12.01 75.93 68.83 -9.78 77.46 68.76 -9.64 2 0 17.70-999 ?-999 ?-999 ? C1 BME A 300 mLYS^B 3 74.25 68.21 -11.44 73.64 68.45 -10.68 73.10 68.73 -13.66 71.94 69.11 -13.44 73.79 67.72 -12.74 72.87 66.50 -12.54 2 0 19.65-999 ?-999 ?-999 ? C1 BME A 300 mLEU^B 4 73.80 69.15 -14.70 74.73 68.78 -14.76 72.35 69.35 -16.65 72.82 68.53 -17.44 73.24 70.09 -15.66 74.36 70.83 -16.40 3 0 23.30-999 ?-999 ?-999 ? S2 BME B 301 mTHR.B 5 71.05 69.65 -16.60 70.82 70.35 -15.93 69.75 69.82 -18.74 69.79 71.06 -18.70 70.08 69.00 -17.47 68.79 68.71 -16.67 2 0 24.11-999 ?-999 ?-999 ? S2 BME B 301 mPHE.B 6 69.46 69.14 -19.85 69.48 68.15 -19.72 67.88 69.21 -21.83 67.74 67.99 -21.97 69.13 69.78 -21.13 70.28 69.64 -22.13 3 0 27.76-999 ?-999 ?-999 ? S2 BME B 301 mGLU^B 7 66.99 70.09 -22.28 67.21 71.04 -22.10 65.99 69.93 -24.46 65.70 71.02 -24.95 65.78 69.65 -22.99 64.54 70.40 -22.50 2 0 29.53-999 ?-999 ?-999 ? S2 BME B 301 mILE^B 8 66.50 68.93 -25.17 66.67 68.09 -24.66 65.51 69.15 -27.45 65.10 68.14 -28.03 66.78 69.08 -26.60 67.67 67.92 -27.08 3 0 32.86-999 ?-999 ?-999 ? S2 BME B 301 mARG.B 9 64.91 70.33 -27.54 65.36 71.07 -27.03 63.99 71.06 -29.72 63.36 70.65 -30.70 63.69 70.52 -28.33 62.72 71.46 -27.61 2 0 35.09-999 ?-999 ?-999 ? S2 BME B 301 mSER~B 10 64.96 71.96 -29.81 65.39 72.19 -28.93 66.77 72.12 -31.44 67.52 71.68 -30.58 65.36 72.56 -31.08 65.35 74.09 -31.00 2 0 38.12-999 ?-999 ?-999 ? S2 BME B 301 mPRO~B 11 67.14 72.21 -32.73 66.44 72.57 -33.35 69.55 72.71 -32.52 70.70 72.30 -32.34 68.48 71.81 -33.15 68.41 71.93 -34.67 3 0 39.86-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 12 69.18 73.94 -32.19 68.22 74.17 -32.41 70.36 74.34 -30.16 71.48 74.39 -29.66 70.11 74.87 -31.57 69.51 76.26 -31.50 2 0 39.28-999 ?-999 ?-999 ? S2 BME B 301 mHIS~B 13 69.30 73.83 -29.54 68.45 73.88 -30.08 70.46 72.18 -28.11 71.29 72.23 -27.21 69.38 73.26 -28.21 68.04 72.63 -27.83 3 0 35.55-999 ?-999 ?-999 ? S2 BME B 301 mGLN~B 14 70.42 71.21 -29.02 69.69 71.30 -29.70 72.75 70.58 -29.52 73.75 69.88 -29.35 71.39 70.13 -29.02 70.91 68.94 -29.86 2 0 35.57-999 ?-999 ?-999 ? O1 BME A 300 mGLN~B 15 72.79 71.75 -30.15 71.91 72.21 -30.24 74.82 72.74 -29.40 76.04 72.62 -29.32 74.06 72.27 -30.64 73.82 73.44 -31.60 2 0 37.76-999 ?-999 ?-999 ? O1 BME A 300 mASN~B 16 74.07 73.26 -28.43 73.09 73.30 -28.64 74.98 72.54 -26.29 75.93 72.59 -25.51 74.64 73.73 -27.17 73.64 74.63 -26.43 2 0 35.17-999 ?-999 ?-999 ? C1 BME A 300 mALA~B 17 74.19 71.48 -26.40 73.44 71.59 -27.05 75.78 69.74 -26.06 76.59 69.30 -25.24 74.43 70.27 -25.62 73.35 69.24 -25.89 2 0 32.35-999 ?-999 ?-999 ? C1 BME A 300 mILE~B 18 76.02 69.80 -27.37 75.27 70.19 -27.91 78.46 70.18 -27.49 79.59 69.71 -27.48 77.27 69.33 -27.95 77.19 69.32 -29.49 3 0 34.25-999 ?-999 ?-999 ? C1 BME A 300 mHIS~B 19 78.19 71.42 -27.12 77.22 71.67 -27.21 79.64 71.84 -25.24 80.81 71.54 -25.00 79.22 72.33 -26.62 78.67 73.75 -26.48 3 0 34.28-999 ?-999 ?-999 ? C1 BME A 300 mALA~B 20 78.67 71.76 -24.34 77.77 72.02 -24.69 79.75 70.05 -22.93 80.72 69.96 -22.17 78.90 71.32 -22.98 77.56 71.08 -22.27 2 0 30.54-999 ?-999 ?-999 ? C1 BME A 300 mVAL~B 21 79.39 69.07 -23.76 78.60 69.28 -24.33 81.50 67.99 -24.37 82.48 67.52 -23.79 80.11 67.81 -23.79 79.35 66.75 -24.62 3 0 30.14-999 ?-999 ?-999 ? C1 BME A 300 mGLN~B 22 81.61 68.67 -25.50 80.75 69.00 -25.88 83.92 69.57 -25.16 85.13 69.40 -25.32 82.92 68.89 -26.11 82.77 69.73 -27.38 2 0 33.18-999 ?-999 ?-999 ? C1 BME A 300 mGLN~B 23 83.40 70.31 -24.17 82.40 70.31 -24.15 84.69 70.26 -21.96 85.34 70.81 -21.08 84.24 71.04 -23.20 83.53 72.32 -22.76 2 0 31.68-999 ?-999 ?-999 ? C1 BME A 300 mILE.B 24 84.34 68.98 -21.91 83.81 68.66 -22.70 86.09 67.51 -21.07 86.28 66.86 -22.10 84.73 68.15 -20.79 83.71 67.00 -20.57 3 0 28.64-999 ?-999 ?-999 ? C1 BME A 300 mLEU.B 25 87.06 67.71 -20.17 86.80 68.31 -19.42 88.35 65.94 -19.32 88.38 66.16 -18.11 88.37 67.09 -20.32 89.49 68.07 -20.00 3 0 29.30-999 ?-999 ?-999 ? C1 BME A 300 mPRO.B 26 88.28 64.69 -19.82 88.25 64.67 -20.82 89.40 63.26 -18.03 90.50 63.79 -18.23 88.24 63.48 -18.99 88.11 62.36 -20.03 3 0 27.20-999 ?-999 ?-999 ? C1 BME A 300 mASP.B 27 89.13 62.49 -16.98 88.18 62.16 -16.96 89.69 60.84 -15.30 88.69 60.77 -14.60 90.11 62.15 -15.95 90.17 63.25 -14.89 2 0 25.43-999 ?-999 ?-999 ? C1 BME A 300 mPRO.B 28 90.47 59.77 -15.53 91.27 59.96 -16.11 89.80 58.50 -13.49 89.15 57.59 -12.97 90.18 58.45 -14.97 91.48 57.68 -15.21 3 0 24.39-999 ?-999 ?-999 ? C1 BME A 300 mTHR.B 29 90.20 59.57 -12.82 90.69 60.25 -13.37 88.54 60.36 -11.15 87.60 59.67 -10.76 89.91 59.73 -11.40 91.01 60.59 -10.72 2 0 21.53-999 ?-999 ?-999 ? C1 BME A 300 mLYS.B 30 88.42 61.67 -11.38 89.26 62.11 -11.69 86.40 62.49 -12.51 86.53 63.48 -13.22 87.15 62.38 -11.18 87.43 63.78 -10.62 2 0 19.96-999 ?-999 ?-999 ? C1 BME A 300 mPRO.B 31 85.57 61.47 -12.84 85.52 60.74 -12.16 83.58 62.37 -14.17 83.06 62.85 -13.15 84.81 61.46 -14.09 84.42 59.99 -14.23 3 0 21.01-999 ?-999 ?-999 ? C1 BME A 300 mILE^B 32 83.13 62.61 -15.39 83.68 62.18 -16.11 81.06 62.52 -16.52 81.41 62.20 -17.65 81.96 63.42 -15.66 82.33 64.69 -16.43 3 0 21.74-999 ?-999 ?-999 ? C1 BME A 300 mVAL^B 33 79.93 62.11 -15.97 79.78 62.45 -15.04 77.91 61.97 -17.45 77.26 62.87 -16.93 79.00 61.23 -16.67 78.33 60.25 -15.68 3 0 21.56-999 ?-999 ?-999 ? O1 BME A 300 mVAL^B 34 77.72 61.59 -18.71 78.33 60.85 -19.01 75.64 61.13 -19.81 75.98 59.96 -19.97 76.70 62.19 -19.57 77.28 62.60 -20.94 3 0 24.21-999 ?-999 ?-999 ? O1 BME A 300 mTHR^B 35 74.37 61.51 -19.85 74.20 62.48 -19.72 72.15 60.99 -20.87 71.48 61.94 -20.49 73.34 60.50 -20.06 72.79 59.93 -18.73 2 0 24.32-999 ?-999 ?-999 ? O1 BME A 300 mILE^B 36 71.91 60.32 -21.98 72.55 59.58 -22.17 69.65 59.73 -22.35 69.91 58.63 -21.86 70.78 60.65 -22.82 71.11 60.39 -24.32 3 0 27.30-999 ?-999 ?-999 ? O1 BME A 300 mGLN^B 37 68.41 60.19 -22.47 68.35 61.11 -22.86 66.01 60.21 -22.27 66.04 61.44 -22.21 67.27 59.40 -22.04 67.39 59.08 -20.56 2 0 27.11-999 ?-999 ?-999 ? O1 BME A 300 mGLU^B 38 64.90 59.54 -22.54 65.00 58.54 -22.56 63.01 60.65 -21.44 63.25 60.04 -20.40 63.66 60.25 -22.76 62.71 59.38 -23.59 2 0 28.25-999 ?-999 ?-999 ? C2 BME B 301 mARG.B 39 62.17 61.67 -21.49 62.03 62.06 -22.40 60.42 61.28 -19.69 59.69 60.61 -20.40 61.51 62.16 -20.28 60.92 63.54 -20.53 2 0 26.29-999 ?-999 ?-999 ? C2 BME B 301 mASN~B 40 60.32 61.31 -18.36 61.01 61.86 -17.91 59.04 61.27 -16.31 59.95 61.87 -15.75 59.27 60.57 -17.65 59.67 59.12 -17.42 2 0 24.38-999 ?-999 ?-999 ? C2 BME B 301 mARG~B 41 57.81 61.19 -15.80 57.17 60.66 -16.35 58.48 61.59 -13.43 59.05 62.54 -12.87 57.46 61.85 -14.54 56.07 61.40 -14.08 2 0 22.32-999 ?-999 ?-999 ? C2 BME B 301 mSER~B 42 58.71 60.32 -13.12 58.19 59.66 -13.66 60.93 60.78 -12.14 61.33 61.38 -11.15 59.65 59.95 -12.07 59.98 58.46 -12.18 2 0 19.10-999 ?-999 ?-999 ? C2 BME B 301 mLEU~B 43 61.55 60.81 -13.32 61.11 60.28 -14.04 62.53 63.07 -13.46 63.38 63.84 -13.02 62.78 61.58 -13.52 63.43 61.24 -14.88 3 0 19.40-999 ?-999 ?-999 ? C2 BME B 301 mASP~B 44 61.36 63.50 -13.92 60.75 62.80 -14.28 60.78 65.36 -12.45 60.84 66.55 -12.16 61.06 64.91 -13.88 59.88 65.23 -14.80 2 0 20.67-999 ?-999 ?-999 ? S2 BME B 301 mGLN~B 45 60.50 64.41 -11.56 60.48 63.48 -11.92 61.57 65.02 -9.48 61.73 66.01 -8.77 60.25 64.76 -10.16 59.54 63.62 -9.44 2 0 17.53-999 ?-999 ?-999 ? S2 BME B 301 mASN~B 46 62.51 64.11 -9.68 62.24 63.34 -10.26 64.57 65.45 -9.63 65.41 66.03 -8.95 63.83 64.25 -9.09 64.66 62.99 -9.32 2 0 15.24-999 ?-999 ?-999 ? S2 BME B 301 mARG~B 47 64.28 65.83 -10.86 63.60 65.27 -11.33 64.42 68.23 -10.67 65.20 69.09 -10.23 64.93 67.00 -11.41 64.63 67.15 -12.91 2 0 17.82-999 ?-999 ?-999 ? S2 BME B 301 mLYS~B 48 63.10 68.31 -10.51 62.59 67.54 -10.89 62.79 69.44 -8.35 63.00 70.51 -7.77 62.47 69.43 -9.84 60.94 69.40 -10.04 2 0 17.76-999 ?-999 ?-999 ? S2 BME B 301 mLEU~B 49 62.84 68.27 -7.73 62.65 67.48 -8.31 64.51 68.82 -6.04 64.64 69.81 -5.32 63.15 68.19 -6.30 63.16 66.74 -5.81 3 0 14.00-999 ?-999 ?-999 ? S2 BME B 301 mTRP~B 50 65.54 68.24 -6.64 65.30 67.45 -7.21 67.07 70.17 -6.89 67.96 70.85 -6.39 66.89 68.72 -6.47 67.86 67.81 -7.22 3 0 13.68-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 51 66.23 70.66 -7.78 65.52 70.02 -8.11 65.98 72.97 -7.10 66.70 73.93 -6.83 66.36 72.04 -8.23 65.50 72.30 -9.45 2 0 16.97-999 ?-999 ?-999 ? S2 BME B 301 mCYH~B 52 64.85 72.70 -6.45 64.38 71.89 -6.79 65.30 73.42 -4.16 65.58 74.43 -3.51 64.37 73.52 -5.35 62.98 73.07 -4.91 2 0 16.04-999 ?-999 ?-999 ? S2 BME B 301 mLEU~B 53 65.75 72.22 -3.86 65.43 71.48 -4.45 67.93 72.86 -2.96 68.48 73.43 -2.02 66.67 72.02 -2.74 67.02 70.54 -2.60 3 0 12.89-999 ?-999 ?-999 ? S2 BME B 301 mGLY~B 54 68.37 72.94 -4.22 67.83 72.44 -4.89 69.35 75.18 -4.29 70.24 75.85 -3.79 69.56 73.71 -4.55-999.99-999.99-999.99 1 0 15.43-999 ?-999 ?-999 ? S2 BME B 301 mASP~B 55 68.16 75.67 -4.62 67.54 74.98 -5.01 67.71 77.43 -2.96 68.25 78.45 -2.54 67.78 77.08 -4.43 66.42 77.35 -5.07 2 0 17.92-999 ?-999 ?-999 ? S2 BME B 301 mVAL~B 56 67.01 76.58 -2.20 66.61 75.82 -2.72 68.22 76.65 -0.12 68.58 77.42 0.77 66.84 76.74 -0.76 65.94 75.64 -0.20 3 0 15.88-999 ?-999 ?-999 ? S2 BME B 301 mSER~B 57 69.00 75.69 -0.60 68.58 75.14 -1.33 71.13 76.78 -0.14 71.58 77.28 0.88 70.33 75.49 -0.10 71.04 74.43 -0.94 2 0 14.70-999 ?-999 ?-999 ? S2 BME B 301 mARG~B 58 71.29 77.29 -1.36 70.84 76.75 -2.07 71.47 79.78 -1.08 72.21 80.72 -0.83 72.05 78.50 -1.64 72.19 78.72 -3.16 2 0 18.37-999 ?-999 ?-999 ? S2 BME B 301 mGLN~B 59 70.15 79.81 -0.87 69.67 78.96 -1.07 69.09 81.13 1.08 69.09 82.23 1.65 69.51 81.04 -0.39 68.29 81.35 -1.27 2 0 19.85-999 ?-999 ?-999 ? S2 BME B 301 mVAL~B 60 68.72 80.01 1.69 68.77 79.18 1.15 69.35 79.61 4.07 69.90 78.51 3.94 68.29 80.07 3.08 66.98 79.26 3.32 3 0 18.07-999 ?-999 ?-999 ? S2 BME B 301 mGLU.B 61 69.63 80.47 5.04 69.13 81.33 4.98 69.78 79.52 7.20 68.70 79.99 7.57 70.59 80.18 6.09 71.23 81.46 6.59 2 0 18.25-999 ?-999 ?-999 ? S2 BME B 301 mTRP.B 62 70.30 78.42 7.73 71.18 78.13 7.36 70.32 77.80 10.11 71.31 77.10 10.34 69.59 77.72 8.78 69.39 76.25 8.39 3 0 16.00-999 ?-999 ?-999 ? S2 BME B 301 mHIS.B 63 69.85 78.68 10.98 69.07 79.22 10.66 71.97 78.94 12.27 72.68 78.17 12.92 70.44 78.81 12.30 70.04 77.60 13.15 3 0 18.17-999 ?-999 ?-999 ? S2 BME B 301 mGLY.B 64 72.46 79.92 11.51 71.78 80.46 11.00 74.71 79.25 10.56 75.94 79.38 10.47 73.90 80.17 11.45-999.99-999.99-999.99 1 0 19.94-999 ?-999 ?-999 ? S2 BME B 301 mARG.B 65 74.04 78.31 9.90 73.05 78.31 10.07 74.12 77.40 7.62 73.01 77.86 7.41 74.71 77.38 9.02 74.60 75.96 9.55 2 0 17.13-999 ?-999 ?-999 ? S2 BME B 301 mTRP.B 66 74.88 76.89 6.66 75.79 76.60 6.96 74.38 75.31 5.00 75.43 74.68 4.99 74.38 76.80 5.30 75.30 77.54 4.32 3 0 16.10-999 ?-999 ?-999 ? S2 BME B 301 mLEU.B 67 73.20 74.74 4.78 72.41 75.35 4.83 73.14 73.06 3.01 72.65 73.88 2.24 73.11 73.31 4.50 71.83 72.73 5.09 3 0 12.44-999 ?-999 ?-999 ? S2 BME B 301 mASP~B 68 73.71 71.94 2.58 74.11 71.35 3.28 72.37 71.01 0.82 71.56 70.79 1.72 73.72 71.64 1.15 74.86 70.68 0.81 2 0 12.07-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 69 72.12 70.71 -0.45 72.87 70.90 -1.08 70.45 68.86 -0.15 69.28 68.68 0.17 70.83 70.14 -0.86 70.81 69.91 -2.35 2 0 10.69-999 ?-999 ?-999 ? S2 BME B 301 mGLU~B 70 71.42 67.98 0.09 72.32 68.27 -0.23 70.73 66.89 2.22 69.84 66.19 2.72 71.17 66.71 0.77 72.41 65.83 0.72 2 0 7.45-999 ?-999 ?-999 ? S2 BME B 301 mSER~B 71 71.37 67.84 2.91 72.09 68.31 2.40 69.62 68.65 4.33 68.83 68.17 5.14 71.04 68.14 4.29 71.97 69.21 4.85 2 0 6.98-999 ?-999 ?-999 ? S2 BME B 301 mTRP~B 72 69.29 69.61 3.47 70.04 69.91 2.88 66.89 69.11 3.09 65.74 69.20 3.54 67.94 70.17 3.41 67.85 71.30 2.37 3 0 8.27-999 ?-999 ?-999 ? S2 BME B 301 mLYS~B 73 67.28 68.10 2.31 68.23 68.15 2.00 65.98 66.28 3.23 64.80 65.99 3.47 66.37 67.01 1.95 67.03 66.04 0.96 2 0 6.14-999 ?-999 ?-999 ? S2 BME B 301 mCYH~B 74 66.98 66.01 4.06 67.87 66.30 3.72 65.88 66.15 6.29 65.02 65.59 6.98 66.79 65.33 5.35 68.16 65.09 6.02 2 0 -3.27-999 ?-999 ?-999 ? S2 BME B 301smVAL~B 75 66.06 67.47 6.32 66.79 67.79 5.72 63.80 68.42 6.70 62.89 68.56 7.52 65.26 68.36 7.16 65.84 69.81 7.16 3 0 6.82-999 ?-999 ?-999 ? S2 BME B 301 mPHE~B 76 63.59 68.31 5.38 64.42 68.18 4.84 61.47 67.08 4.90 60.30 67.08 5.28 62.25 68.37 4.80 62.33 68.82 3.34 3 0 8.24-999 ?-999 ?-999 ? S2 BME B 301 mTHR~B 77 62.09 65.97 4.55 63.04 66.07 4.25 61.03 64.49 6.07 59.99 63.92 6.39 61.38 64.71 4.62 62.22 63.54 4.11 2 0 6.81-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 78 61.88 64.98 6.96 62.66 65.46 6.56 60.48 65.63 8.92 59.96 65.35 9.99 61.66 64.81 8.40 62.93 65.17 9.16 2 0 7.13-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 79 60.07 66.65 8.19 60.59 66.82 7.35 57.71 66.61 8.31 56.64 66.83 8.85 58.94 67.45 8.63 58.89 68.77 7.88 2 0 10.63-999 ?-999 ?-999 ? S2 BME B 301 mLEU~B 80 57.89 65.63 7.43 58.83 65.53 7.10 56.81 63.40 7.61 55.79 62.72 7.65 56.79 64.79 7.01 56.76 64.71 5.48 3 0 11.26-999 ?-999 ?-999 ? S2 BME B 301 mLYS~B 81 57.96 62.96 8.09 58.73 63.59 8.00 59.26 61.50 9.58 60.40 61.76 9.18 58.04 61.64 8.69 58.05 60.54 7.62 2 0 10.12-999 ?-999 ?-999 ? S2 BME B 301 mGLN.B 82 58.99 61.09 10.81 58.02 60.92 11.00 61.12 59.99 11.30 60.86 59.09 10.50 60.05 60.92 11.79 59.48 60.40 13.10 2 0 9.92-999 ?-999 ?-999 ? S2 BME B 301 mGLN.B 83 62.32 60.22 11.81 62.33 60.98 12.46 63.57 58.22 12.34 62.94 58.14 13.38 63.51 59.46 11.48 64.75 60.34 11.70 2 0 7.69-999 ?-999 ?-999 ? C2 BME B 301 mASP^B 84 64.33 57.23 11.90 64.77 57.40 11.02 65.76 56.07 13.47 66.64 56.85 13.16 64.47 56.03 12.68 64.49 54.82 11.77 2 0 9.27-999 ?-999 ?-999 ? O1 BME B 301 mVAL^B 85 65.86 55.22 14.48 65.07 54.64 14.64 67.46 53.74 15.57 66.67 52.98 16.13 67.07 55.19 15.28 66.89 55.96 16.63 3 0 10.57-999 ?-999 ?-999 ? O1 BME B 301 mVAL^B 86 68.68 53.38 15.16 69.16 54.10 14.68 70.57 52.26 16.11 71.14 53.36 16.08 69.24 52.05 15.38 69.51 51.29 14.05 3 0 12.12-999 ?-999 ?-999 ? O1 BME B 301 mPRO^B 87 71.09 51.23 16.79 70.55 50.39 16.76 73.53 51.63 16.59 73.53 51.22 15.43 72.36 51.35 17.52 72.50 50.01 18.21 3 0 14.06-999 ?-999 ?-999 ? C2 BME A 300 mASN.B 88 74.54 52.33 17.11 74.40 52.62 18.06 76.58 51.38 16.35 76.41 50.54 17.24 75.72 52.64 16.31 76.46 53.84 16.90 2 0 12.09-999 ?-999 ?-999 ? C2 BME A 300 mLEU.B 89 77.51 51.25 15.40 77.56 52.01 14.76 79.12 49.75 16.63 79.26 48.59 17.02 78.37 50.06 15.34 79.37 50.18 14.19 3 0 13.24-999 ?-999 ?-999 ? C2 BME A 300 mALA.B 90 79.61 50.80 17.29 79.43 51.68 16.86 79.47 50.10 19.67 79.97 49.51 20.62 80.35 50.63 18.53 80.97 51.96 18.93 2 0 15.91-999 ?-999 ?-999 ? C2 BME A 300 mGLY.B 91 78.16 50.33 19.56 77.87 50.82 18.74 77.29 50.74 21.83 76.93 50.30 22.92 77.25 49.87 20.59-999.99-999.99-999.99 1 0 17.31-999 ?-999 ?-999 ? C2 BME A 300 mASN.B 92 77.72 51.99 21.67 77.99 52.21 20.74 77.07 54.22 22.42 77.28 55.24 23.06 77.79 52.92 22.78 79.23 53.21 23.13 2 0 18.09-999 ?-999 ?-999 ? C2 BME A 300 mGLY.B 93 76.24 54.17 21.39 76.17 53.28 20.95 74.43 54.94 20.00 73.87 53.83 20.11 75.52 55.36 20.96-999.99-999.99-999.99 1 0 15.48-999 ?-999 ?-999 ? C2 BME A 300 mPHE^B 94 74.13 55.78 19.03 74.66 56.63 19.00 73.31 56.19 16.84 74.19 57.03 16.79 73.09 55.42 18.10 71.74 55.81 18.69 3 0 12.76-999 ?-999 ?-999 ? S2 BME A 300 mVAL^B 95 72.50 55.89 15.83 71.85 55.16 16.03 71.15 56.80 14.08 70.30 55.93 14.27 72.58 56.58 14.56 73.39 55.79 13.49 3 0 9.06-999 ?-999 ?-999 ? S2 BME A 300 mVAL^B 96 70.88 57.96 13.50 71.64 58.61 13.44 69.50 58.06 11.50 70.45 58.40 10.79 69.54 58.23 13.01 68.98 59.65 13.43 3 0 6.90-999 ?-999 ?-999 ? O1 BME B 301 mILE^B 97 68.39 57.52 11.03 67.71 57.30 11.74 66.84 57.87 9.16 65.77 57.49 9.64 68.16 57.25 9.63 68.09 55.75 9.40 3 0 4.68-999 ?-999 ?-999 ? O1 BME B 301 mGLY.B 98 66.93 58.81 8.23 67.85 59.04 7.93 65.10 58.55 6.66 65.75 57.62 6.15 65.71 59.42 7.74-999.99-999.99-999.99 1 0 -3.46-999 ?-999 ?-999 ? C2 BME B 301smGLN.B 99 63.85 58.82 6.32 63.43 59.57 6.84 63.78 58.46 3.94 64.25 59.59 3.77 63.16 58.06 5.28 61.66 58.38 5.28 2 0 5.22-999 ?-999 ?-999 ? C2 BME B 301 mSER.B 100 63.78 57.53 2.99 63.38 56.65 3.25 63.24 58.27 0.70 62.08 57.85 0.78 64.33 57.82 1.68 65.09 56.60 1.11 2 0 5.58-999 ?-999 ?-999 ? C2 BME B 301 mTHR.B 101 63.64 59.17 -0.20 64.60 59.43 -0.12 62.54 58.63 -2.25 61.59 58.70 -3.04 62.74 59.71 -1.20 63.35 60.94 -1.85 2 0 8.19-999 ?-999 ?-999 ? C2 BME B 301 mSER.B 102 63.43 57.65 -2.24 64.14 57.75 -1.54 62.04 55.79 -3.10 61.16 56.01 -3.94 63.38 56.52 -3.17 64.53 55.54 -2.86 2 0 10.22-999 ?-999 ?-999 ? C2 BME B 301 mARG.B 103 61.86 54.92 -2.10 62.64 54.80 -1.49 59.54 55.15 -1.39 58.96 54.89 -0.34 60.59 54.21 -1.98 60.73 52.96 -1.10 2 0 11.91-999 ?-999 ?-999 ? C2 BME B 301 mMET.B 104 59.32 56.25 -2.11 59.89 56.31 -2.93 57.35 57.30 -2.89 57.75 57.31 -4.07 58.35 57.26 -1.73 59.06 58.61 -1.54 2 0 12.14-999 ?-999 ?-999 ? C2 BME B 301 mARG~B 105 56.06 57.30 -2.56 55.89 57.30 -1.57 54.56 58.67 -4.07 54.40 59.62 -3.29 54.99 57.31 -3.56 53.78 56.54 -3.02 2 0 15.83-999 ?-999 ?-999 ? C2 BME B 301 mVAL~B 106 54.38 58.76 -5.38 54.56 57.91 -5.87 53.14 60.90 -5.13 53.50 62.06 -4.92 53.95 59.99 -6.05 53.13 59.65 -7.31 3 0 17.85-999 ?-999 ?-999 ? C2 BME B 301 mGLY~B 107 52.05 60.38 -4.58 51.86 59.42 -4.82 52.01 61.83 -2.59 51.94 63.04 -2.40 51.22 61.18 -3.70-999.99-999.99-999.99 1 0 18.85-999 ?-999 ?-999 ? C2 BME B 301 mGLU~B 108 52.77 61.02 -1.86 52.73 60.06 -2.14 54.90 62.11 -1.22 55.77 62.40 -0.41 53.58 61.52 -0.75 53.88 60.39 0.24 2 0 15.41-999 ?-999 ?-999 ? S2 BME B 301 mPHE~B 109 55.05 62.25 -2.53 54.28 61.93 -3.08 55.88 64.25 -3.53 56.69 65.17 -3.51 56.26 62.84 -3.08 56.78 62.01 -4.26 3 0 14.28-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 110 54.62 64.41 -3.92 54.06 63.58 -3.90 53.95 66.54 -3.08 53.92 67.77 -3.11 54.15 65.71 -4.34 52.84 65.57 -5.07 2 0 17.08-999 ?-999 ?-999 ? S2 BME B 301 mGLU~B 111 53.83 65.85 -1.95 53.88 64.85 -2.05 54.92 67.19 -0.21 54.90 68.29 0.36 53.63 66.53 -0.68 53.13 65.56 0.39 2 0 15.92-999 ?-999 ?-999 ? S2 BME B 301 mLEU~B 112 56.04 66.51 -0.44 55.90 65.63 -0.89 57.66 68.24 -0.93 58.10 69.27 -0.43 57.36 67.03 -0.07 58.43 65.96 -0.30 3 0 12.66-999 ?-999 ?-999 ? S2 BME B 301 mLEU~B 113 57.42 68.09 -2.23 57.07 67.18 -2.47 56.81 70.38 -2.84 57.22 71.51 -3.05 57.63 69.16 -3.20 57.26 68.67 -4.61 3 0 14.99-999 ?-999 ?-999 ? S2 BME B 301 mGLU~B 114 55.62 70.14 -2.29 55.41 69.17 -2.17 55.36 71.99 -0.73 55.42 73.23 -0.74 54.74 71.22 -1.90 53.37 70.66 -1.51 2 0 17.41-999 ?-999 ?-999 ? S2 BME B 301 mLEU~B 115 55.82 71.24 0.27 55.70 70.26 0.12 57.66 72.65 1.09 57.79 73.79 1.54 56.44 71.81 1.46 56.84 70.68 2.42 3 0 15.32-999 ?-999 ?-999 ? S2 BME B 301 mILE~B 116 58.54 72.11 0.25 58.32 71.19 -0.06 59.34 74.16 -0.80 59.79 75.21 -0.37 59.73 72.85 -0.16 60.56 72.07 -1.16 3 0 14.44-999 ?-999 ?-999 ? S2 BME B 301 mGLN~B 117 58.49 74.11 -1.83 58.20 73.19 -2.08 57.37 76.28 -1.53 57.57 77.50 -1.58 58.05 75.33 -2.51 57.06 74.98 -3.63 2 0 18.15-999 ?-999 ?-999 ? S2 BME B 301 mALA~B 118 56.56 75.71 -0.65 56.47 74.72 -0.75 56.85 77.25 1.25 56.76 78.46 1.40 55.85 76.49 0.36 55.00 75.55 1.22 2 0 19.24-999 ?-999 ?-999 ? S2 BME B 301 mPHE~B 119 57.80 76.50 1.81 57.72 75.53 1.58 59.73 78.05 2.01 59.99 79.12 2.55 58.85 77.01 2.69 59.70 75.84 3.20 3 0 17.47-999 ?-999 ?-999 ? S2 BME B 301 mGLY~B 120 60.20 77.72 0.81 59.92 76.83 0.46 60.35 79.94 -0.24 60.97 81.00 -0.36 61.06 78.65 0.11-999.99-999.99-999.99 1 0 18.54-999 ?-999 ?-999 ? S2 BME B 301 mTHR~B 121 59.04 79.84 -0.41 58.66 78.93 -0.27 58.08 81.96 0.40 58.36 83.14 0.26 58.24 81.00 -0.76 56.88 80.56 -1.28 2 0 21.95-999 ?-999 ?-999 ? S2 BME B 301 mGLU~B 122 57.64 81.46 1.55 57.44 80.48 1.56 58.79 83.11 2.86 58.78 84.29 3.18 57.49 82.35 2.69 57.19 81.56 3.96 2 0 22.75-999 ?-999 ?-999 ? S2 BME B 301 mARG~B 123 59.91 82.43 2.62 59.76 81.48 2.35 61.69 83.77 1.48 62.84 84.20 1.39 61.24 83.04 2.75 62.28 81.98 3.17 2 0 22.00-999 ?-999 ?-999 ? S2 BME B 301 mGLY.B 124 60.78 83.93 0.53 59.88 83.54 0.74 62.30 84.10 -1.46 63.21 84.86 -1.78 61.08 84.61 -0.72-999.99-999.99-999.99 1 0 24.19-999 ?-999 ?-999 ? S2 BME B 301 mVAL.B 125 62.34 82.80 -1.73 61.54 82.29 -1.41 63.26 82.47 -3.94 62.13 82.61 -4.40 63.46 82.20 -2.45 63.49 80.68 -2.20 3 0 21.95-999 ?-999 ?-999 ? S2 BME B 301 mLYS.B 126 64.36 82.55 -4.71 65.22 82.45 -4.21 64.40 81.43 -6.85 65.50 80.96 -7.12 64.27 82.78 -6.16 65.39 83.70 -6.65 2 0 23.92-999 ?-999 ?-999 ? S2 BME B 301 mTRP.B 127 63.27 80.80 -7.14 62.43 81.28 -6.91 63.92 79.54 -9.14 63.61 80.43 -9.93 63.31 79.49 -7.76 61.91 78.90 -7.83 3 0 22.24-999 ?-999 ?-999 ? S2 BME B 301 mSER.B 128 64.82 78.60 -9.43 65.01 77.96 -8.69 64.38 78.08 -11.73 63.19 78.05 -11.39 65.44 78.54 -10.74 66.62 77.56 -10.72 2 0 23.18-999 ?-999 ?-999 ? S2 BME B 301 mASP.B 129 64.78 77.74 -12.95 65.76 77.82 -13.12 63.55 75.80 -13.75 62.40 75.34 -13.74 63.80 77.28 -13.93 64.27 77.57 -15.36 2 0 24.93-999 ?-999 ?-999 ? S2 BME B 301 mGLU.B 130 64.63 75.04 -13.59 65.50 75.54 -13.62 63.62 73.38 -12.15 63.06 72.29 -11.96 64.51 73.61 -13.38 65.90 73.01 -13.15 2 0 22.31-999 ?-999 ?-999 ? S2 BME B 301 mALA.B 131 63.47 74.42 -11.33 63.97 75.24 -11.61 61.19 74.71 -10.43 60.26 74.20 -9.80 62.65 74.33 -10.13 63.22 75.25 -9.05 2 0 20.44-999 ?-999 ?-999 ? S2 BME B 301 mARG.B 132 61.00 75.61 -11.39 61.84 75.94 -11.83 59.04 75.04 -12.73 57.97 75.30 -13.28 59.66 76.04 -11.76 59.70 77.44 -12.37 2 0 23.54-999 ?-999 ?-999 ? S2 BME B 301 mLEU.B 133 59.72 73.90 -12.93 60.56 73.86 -12.40 57.83 72.39 -13.54 57.61 71.20 -13.25 59.27 72.82 -13.84 60.20 71.60 -13.70 3 0 23.62-999 ?-999 ?-999 ? S2 BME B 301