HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-JUL-07 2QHQ COMPND UNKNOWN FUNCTION PROTEIN VPA0580; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO PARAHAEMOLYTICUS; SOURCE 3 ORGANISM_TAXID: 223926; SOURCE 4 STRAIN: RIMD 2210633; SOURCE 5 GENE: VPA0580; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) DERIVATIVE; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG AUTHOR C.CHANG,Y.KIM,L.VOLKART,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 7 13 HET MLY A 8 11 HET MSE A 9 8 HET MLY A 24 11 HET MSE A 31 8 HET MLY A 62 11 HET MLY A 74 11 HET MSE A 105 8 HET MLY A 122 12 HET MSE B 1 8 HET MSE B 7 8 HET MLY B 8 11 HET MSE B 9 8 HET MLY B 24 11 HET MSE B 31 8 HET MLY B 62 11 HET MLY B 74 11 HET MSE B 105 8 HET MLY B 122 12 HET ACT B 201 4 SITE 1 AC1 4 PHE B 84 HIS B 92 HIS B 98 HOH B 254 mLEU.A 3 44.63 80.28 5.66 43.67 80.51 5.79 46.98 80.88 6.24 47.75 80.45 7.11 46.07 79.93 5.47 46.46 79.91 3.98 3 0 7.33-999 ?-999 ?-999 ? N MLY A 8 mGLY.A 4 46.88 82.18 5.93 46.14 82.37 5.28 47.88 83.26 8.00 47.06 82.70 8.74 47.76 83.21 6.49-999.99-999.99-999.99 1 0 7.71-999 ?-999 ?-999 ? N MLY A 8 mPHE.A 5 48.92 83.93 8.47 49.51 84.32 7.76 47.95 84.75 10.55 47.47 85.79 10.10 49.16 84.09 9.89 50.42 84.93 10.12 3 0 7.63-999 ?-999 ?-999 ? N MLY A 8 mGLY.A 6 47.47 84.13 11.63 47.95 83.28 11.85 44.99 84.25 11.88 43.97 84.71 12.39 46.35 84.67 12.40-999.99-999.99-999.99 1 0 5.35-999 ?-999 ?-999 ? N MLY A 8 mMETA 7 44.97 83.36 10.89 45.87 83.08 10.57 43.37 81.50 10.91 44.16 80.57 10.81 43.71 82.87 10.35 43.77 82.82 8.82 2 0 2.41-999 ?-999 ?-999 ? N MLY A 8 mMETA 9 39.89 78.77 11.38 40.86 78.94 11.55 37.68 78.47 12.41 37.98 77.67 13.29 38.48 78.53 11.12 38.28 77.21 10.40 2 0 2.41-999 ?-999 ?-999 ? C MLY A 8 mGLU~A 10 36.65 79.31 12.48 36.55 79.91 11.69 34.83 78.12 13.63 34.18 77.82 12.62 35.75 79.32 13.64 34.93 80.60 13.65 2 0 4.44-999 ?-999 ?-999 ? O MLY A 8 mLEU~A 11 34.76 77.44 14.78 35.30 77.82 15.53 32.48 76.52 14.70 31.83 75.81 13.94 33.97 76.24 14.91 34.19 75.57 16.27 3 0 7.21-999 ?-999 ?-999 ? CE MLY A 8 mGLN~A 12 31.94 77.54 15.37 32.58 78.11 15.88 29.94 77.92 13.90 28.89 77.35 13.54 30.48 77.72 15.32 30.01 78.88 16.22 2 0 10.17-999 ?-999 ?-999 ? O MLY A 8 mGLN~A 13 30.66 78.68 13.08 31.51 79.04 13.46 30.15 77.65 10.90 29.22 77.43 10.14 30.18 78.94 11.72 31.04 80.00 11.03 2 0 9.54-999 ?-999 ?-999 ? O MLY A 8 mPHE~A 14 31.16 76.81 11.07 31.87 77.12 11.71 29.95 74.71 10.74 29.28 74.15 9.86 31.19 75.54 10.37 32.48 74.75 10.68 3 0 9.76-999 ?-999 ?-999 ? O MLY A 24 mLEU~A 15 29.63 74.65 12.03 30.23 75.18 12.63 27.17 74.44 11.96 26.27 73.71 11.53 28.48 73.85 12.48 28.46 73.77 14.01 3 0 11.31-999 ?-999 ?-999 ? C MLY A 24 mASP~A 16 27.07 75.76 11.98 27.85 76.24 12.38 25.72 76.17 9.96 24.60 76.00 9.48 25.88 76.43 11.45 25.92 77.93 11.71 2 0 11.17-999 ?-999 ?-999 ? CB MLY A 24 mALA~A 17 26.84 76.16 9.23 27.68 76.28 9.75 26.41 74.54 7.46 25.60 74.28 6.56 26.81 75.97 7.78 28.16 76.32 7.17 2 0 7.42-999 ?-999 ?-999 ? CB MLY A 24 mLEU~A 18 26.97 73.62 8.22 27.62 74.00 8.88 25.17 71.94 8.36 24.54 71.13 7.67 26.66 72.20 8.11 27.53 71.42 9.10 3 0 7.27-999 ?-999 ?-999 ? N MLY A 24 mALA~A 19 24.62 72.63 9.36 25.25 73.22 9.85 22.29 73.08 8.59 21.21 72.55 8.31 23.18 72.50 9.68 22.89 73.16 11.02 2 0 9.64-999 ?-999 ?-999 ? N MLY A 24 mSER~A 20 22.73 74.18 7.97 23.66 74.45 8.24 22.00 74.27 5.59 20.97 74.08 4.94 21.92 74.90 6.99 22.33 76.39 6.96 2 0 8.42-999 ?-999 ?-999 ? CD MLY A 24 mSER~A 21 23.21 73.95 5.14 23.94 74.07 5.82 24.51 72.36 3.78 25.64 72.58 3.29 23.45 73.46 3.77 23.90 74.61 2.86 2 0 4.99-999 ?-999 ?-999 ? N MLY A 24 mPRO~A 22 24.17 71.18 4.32 23.22 71.10 4.60 25.83 69.64 3.18 26.96 69.15 3.22 25.16 70.09 4.47 24.34 68.94 5.06 3 0 4.24-999 ?-999 ?-999 ? N MLY A 24 mGLU~A 23 25.17 69.81 2.04 24.28 70.25 2.14 26.84 70.28 0.24 27.53 69.96 -0.74 25.73 69.36 0.76 24.63 69.23 -0.30 2 0 2.42-999 ?-999 ?-999 ? N MLY A 24 mILE~A 25 29.18 71.28 2.32 28.39 71.50 1.75 31.34 70.07 2.39 30.94 69.02 1.86 30.36 70.96 3.14 29.95 70.32 4.49 3 0 2.44-999 ?-999 ?-999 ? C MLY A 24 mGLU~A 26 32.61 70.47 2.34 32.81 71.35 2.78 34.62 69.07 2.67 34.83 69.65 3.73 33.61 69.63 1.68 34.31 70.36 0.52 2 0 4.60-999 ?-999 ?-999 ? O MLY A 24 mPHE~A 27 35.21 67.93 2.32 34.96 67.62 1.40 37.30 68.09 3.64 37.69 68.04 4.82 36.14 67.21 3.18 36.67 65.98 2.45 3 0 8.33-999 ?-999 ?-999 ? O MLY A 24 mGLU~A 28 37.84 68.90 2.72 37.42 68.82 1.82 38.56 70.76 4.16 39.36 71.03 5.06 38.96 69.80 3.04 39.40 70.61 1.82 2 0 9.36-999 ?-999 ?-999 ? O MLY A 24 mTHR~A 29 37.33 71.25 4.08 36.80 70.92 3.30 36.71 71.51 6.44 37.14 72.06 7.45 36.82 72.19 5.08 35.48 72.77 4.66 2 0 7.68-999 ?-999 ?-999 ? O MLY A 24 mTHR~A 30 36.17 70.31 6.45 35.84 69.99 5.55 37.46 69.31 8.28 37.64 69.47 9.50 36.08 69.53 7.68 35.42 68.14 7.41 2 0 8.60-999 ?-999 ?-999 ? CB MLY A 62 mMETA 31 38.42 68.91 7.46 38.15 68.81 6.50 40.39 69.91 8.57 41.06 69.86 9.61 39.78 68.64 7.98 40.70 68.06 6.91 2 0 5.57-999 ?-999 ?-999 ? CH1 MLY A 62 mALA~A 32 40.17 71.04 7.90 39.62 70.93 7.07 40.11 72.74 9.72 40.83 73.18 10.64 40.72 72.32 8.38 40.56 73.42 7.35 2 0 6.81-999 ?-999 ?-999 ? CH1 MLY A 62 mVAL~A 33 38.79 72.63 9.82 38.33 72.27 9.01 38.59 72.13 12.22 38.82 72.62 13.32 38.13 73.02 11.06 36.58 73.12 10.91 3 0 7.32-999 ?-999 ?-999 ? C MLY A 8 mILE~A 34 38.75 70.83 11.96 38.51 70.54 11.03 40.68 70.28 13.44 41.00 70.40 14.63 39.25 69.93 13.02 39.13 68.45 12.63 3 0 5.24-999 ?-999 ?-999 ? CH1 MLY A 62 mGLU~A 35 41.54 70.46 12.45 41.16 70.30 11.54 42.98 72.16 13.54 43.71 72.23 14.53 42.92 70.88 12.71 43.68 71.05 11.39 2 0 3.87-999 ?-999 ?-999 ? CH1 MLY A 62 mASP~A 36 42.18 73.15 13.15 41.55 72.91 12.42 41.71 74.47 15.19 42.15 75.27 16.02 42.26 74.48 13.78 41.53 75.53 12.94 2 0 4.25-999 ?-999 ?-999 ? CH2 MLY A 122 mASN~A 37 40.77 73.57 15.46 40.63 72.87 14.75 40.35 72.60 17.77 39.90 72.75 18.91 40.03 73.63 16.70 38.52 73.72 16.43 2 0 4.44-999 ?-999 ?-999 ? CB MLY A 122 mTYR^A 38 41.13 71.58 17.41 41.50 71.66 16.48 42.84 69.99 18.25 43.51 70.11 17.22 41.40 70.45 18.30 40.50 69.24 17.96 3 0 4.04-999 ?-999 ?-999 ? CG MLY A 122 mASP^A 39 43.28 69.44 19.37 42.71 69.63 20.17 44.08 67.20 19.21 43.13 66.70 19.84 44.50 68.64 19.44 45.13 68.75 20.84 2 0 4.32-999 ?-999 ?-999 ? CE MLY A 122 mPHE^A 40 44.76 66.55 18.28 45.50 67.08 17.86 45.41 64.18 18.55 46.64 64.38 18.56 44.45 65.18 17.90 44.53 65.05 16.38 3 0 5.38-999 ?-999 ?-999 ? CE MLY A 62 mTHR.A 41 44.83 63.13 19.11 43.83 63.18 19.12 45.07 60.75 19.01 43.90 60.41 19.18 45.60 62.02 19.66 45.40 61.90 21.18 2 0 7.87-999 ?-999 ?-999 ? CE MLY A 62 mPRO.A 42 45.92 60.05 18.24 46.86 60.40 18.17 44.76 57.90 18.58 45.22 57.75 19.71 45.43 58.84 17.59 46.69 58.21 17.01 3 0 7.77-999 ?-999 ?-999 ? CG MLY A 62 mALA.A 43 43.66 57.31 18.16 43.46 57.49 17.19 42.30 55.27 18.29 41.88 55.38 17.13 42.82 56.47 19.03 41.65 57.29 19.55 2 0 8.36-999 ?-999 ?-999 ? N MLY A 62 mALA.A 44 42.29 54.13 18.97 42.72 54.17 19.87 40.18 53.05 18.53 39.68 53.53 19.55 41.69 52.92 18.40 42.17 51.68 19.16 2 0 10.09-999 ?-999 ?-999 ? N MLY A 62 mPHE^A 45 39.45 52.61 17.51 39.96 52.33 16.70 37.37 51.49 16.76 37.94 51.11 15.74 37.99 52.56 17.63 37.36 53.95 17.34 3 0 9.74-999 ?-999 ?-999 ? N MLY A 62 mTHR^A 46 36.20 51.02 17.17 35.88 51.37 18.05 34.29 50.79 15.73 33.81 51.79 16.28 35.47 50.06 16.36 35.01 48.83 17.16 2 0 12.10-999 ?-999 ?-999 ? N MLY A 62 mASN^A 47 33.84 50.28 14.60 34.27 49.42 14.33 32.05 49.81 13.12 32.45 49.37 12.02 32.79 50.93 13.82 33.44 51.92 12.84 2 0 11.29-999 ?-999 ?-999 ? CE MLY A 74 mGLY.A 48 31.01 49.31 13.79 30.81 49.78 14.65 31.18 47.01 13.11 31.77 46.53 14.07 30.24 48.18 13.29-999.99-999.99-999.99 1 0 10.79-999 ?-999 ?-999 ? CE MLY A 74 mASN.A 49 31.35 46.60 11.85 30.86 47.14 11.17 33.68 45.77 11.25 34.46 44.84 10.97 32.20 45.47 11.53 31.58 44.66 10.39 2 0 13.88-999 ?-999 ?-999 ? CE MLY A 74 mTHR^A 50 34.07 47.04 11.34 33.33 47.69 11.54 36.14 47.78 12.46 35.51 48.35 13.35 35.47 47.43 11.13 35.65 48.62 10.15 2 0 14.37-999 ?-999 ?-999 ? N MLY A 62 mGLN^A 51 37.42 47.40 12.58 37.76 46.88 11.80 39.37 48.59 13.26 40.03 48.24 12.28 38.23 47.72 13.76 38.79 46.46 14.43 2 0 13.49-999 ?-999 ?-999 ? N MLY A 62 mASN^A 52 39.59 49.74 13.90 38.96 49.92 14.65 41.67 50.75 14.66 41.30 51.10 15.77 40.66 50.64 13.52 40.11 52.04 13.20 2 0 10.66-999 ?-999 ?-999 ? N MLY A 62 mASP.A 53 42.93 50.43 14.38 43.08 50.07 13.46 44.21 52.11 15.55 43.86 52.89 14.68 44.00 50.62 15.37 45.31 50.01 14.86 2 0 11.84-999 ?-999 ?-999 ? N MLY A 62 mALA.A 54 44.81 52.52 16.67 44.90 51.84 17.39 46.26 54.15 15.59 47.08 53.28 15.23 45.29 53.89 16.75 45.97 54.14 18.09 2 0 10.20-999 ?-999 ?-999 ? N MLY A 62 mASN.A 55 46.14 55.34 15.00 45.47 55.93 15.46 46.48 55.17 12.46 47.10 55.44 11.43 46.88 55.76 13.80 48.40 55.71 14.02 2 0 9.51-999 ?-999 ?-999 ? N MLY A 62 mGLU.A 56 45.45 54.34 12.48 45.08 54.15 13.39 43.61 54.51 10.94 42.77 54.69 11.82 44.90 53.77 11.27 44.66 52.27 11.48 2 0 9.63-999 ?-999 ?-999 ? N MLY A 62 mASN~A 57 43.47 54.96 9.69 44.24 54.76 9.09 41.99 56.95 10.08 40.89 57.13 10.64 42.26 55.67 9.26 41.05 54.72 9.28 2 0 7.49-999 ?-999 ?-999 ? N MLY A 62 mASN~A 58 43.00 57.81 10.16 43.80 57.56 9.61 41.86 60.00 10.54 41.32 60.74 11.37 42.92 59.02 10.98 44.29 59.74 11.09 2 0 4.94-999 ?-999 ?-999 ? N MLY A 62 mGLY~A 59 41.56 60.04 9.24 42.13 59.47 8.66 39.10 60.53 9.37 38.38 61.40 9.87 40.46 60.90 8.77-999.99-999.99-999.99 1 0 4.67-999 ?-999 ?-999 ? N MLY A 62 mSER~A 60 38.77 59.24 9.33 39.43 58.66 8.87 37.53 58.88 11.45 36.53 59.26 12.05 37.52 58.74 9.93 37.33 57.26 9.54 2 0 4.38-999 ?-999 ?-999 ? N MLY A 62 mCYH~A 61 38.69 58.62 12.06 39.41 58.33 11.44 38.50 60.20 13.92 37.68 60.40 14.81 38.85 58.76 13.52 40.28 58.40 13.92 2 0 2.44-999 ?-999 ?-999 ? N MLY A 62 mILE~A 63 36.80 62.53 12.18 37.73 62.24 12.38 34.43 62.39 12.91 33.55 63.12 13.37 35.43 62.95 11.89 35.01 62.65 10.42 3 0 2.41-999 ?-999 ?-999 ? C MLY A 62 mPHE~A 64 34.55 61.10 13.25 35.28 60.59 12.79 33.82 61.19 15.59 32.83 61.48 16.25 33.64 60.53 14.23 33.76 59.00 14.32 3 0 4.43-999 ?-999 ?-999 ? O MLY A 62 mALA~A 65 35.06 61.42 16.00 35.78 61.10 15.39 34.69 63.52 17.26 34.10 63.95 18.24 35.30 62.12 17.28 36.80 62.17 17.61 2 0 3.82-999 ?-999 ?-999 ? O MLY A 62 mPHE~A 66 34.85 64.22 16.14 35.37 63.73 15.44 32.79 65.55 16.02 32.17 66.40 16.63 34.32 65.57 15.96 34.81 66.09 14.60 3 0 3.62-999 ?-999 ?-999 ? O MLY A 62 mGLY~A 67 32.17 64.56 15.36 32.78 63.96 14.85 30.23 64.25 16.86 29.19 64.81 17.24 30.71 64.41 15.43-999.99-999.99-999.99 1 0 6.25-999 ?-999 ?-999 ? O MLY A 62 mLEU~A 68 30.96 63.50 17.66 31.82 63.16 17.28 30.64 64.47 19.88 29.76 64.81 20.67 30.49 63.23 19.02 31.25 62.06 19.63 3 0 7.98-999 ?-999 ?-999 ? O MLY A 62 mLEU~A 69 31.76 65.16 19.72 32.39 64.79 19.03 31.03 67.49 20.19 30.77 68.35 21.03 32.01 66.36 20.51 33.46 66.85 20.33 3 0 8.42-999 ?-999 ?-999 ? O MLY A 62 mASN~A 70 30.47 67.47 18.99 30.74 66.68 18.43 28.11 68.08 18.34 27.31 68.77 17.71 29.56 68.53 18.54 30.14 69.21 17.30 2 0 9.77-999 ?-999 ?-999 ? O MLY A 62 mALA.A 71 27.79 66.93 18.93 28.58 66.46 19.34 25.77 66.22 17.62 24.57 66.50 17.45 26.43 66.40 18.99 25.55 67.29 19.89 2 0 8.67-999 ?-999 ?-999 ? N MLY A 74 mLEU.A 72 26.56 65.79 16.63 27.51 65.61 16.90 25.34 64.29 15.13 25.79 63.29 15.68 26.04 65.62 15.27 27.17 65.70 14.24 3 0 5.70-999 ?-999 ?-999 ? N MLY A 74 mASP~A 73 24.23 64.28 14.39 23.93 65.17 14.05 24.26 62.28 13.00 25.25 62.76 12.47 23.55 63.02 14.12 22.04 63.20 13.89 2 0 2.43-999 ?-999 ?-999 ? N MLY A 74 mGLU~A 75 23.56 61.55 9.88 23.56 61.15 10.79 24.46 63.37 8.44 25.14 63.55 7.42 23.56 62.14 8.54 22.13 62.47 8.11 2 0 2.44-999 ?-999 ?-999 ? C MLY A 74 mALA~A 76 24.47 64.18 9.49 23.83 63.91 10.21 26.81 64.94 9.62 27.66 65.56 9.01 25.35 65.37 9.57 25.01 66.24 10.80 2 0 4.49-999 ?-999 ?-999 ? O MLY A 74 mTHR~A 77 27.09 63.84 10.33 26.30 63.45 10.79 28.90 62.75 9.03 30.02 63.04 8.58 28.43 63.28 10.40 28.52 62.20 11.51 2 0 3.66-999 ?-999 ?-999 ? O MLY A 74 mLEU~A 78 28.05 61.99 8.36 27.20 61.76 8.85 28.67 62.72 6.07 29.61 62.66 5.24 28.37 61.53 7.01 27.22 60.69 6.46 3 0 3.89-999 ?-999 ?-999 ? O MLY A 74 mALA~A 79 27.92 63.80 6.21 27.22 63.73 6.93 29.51 65.57 5.51 30.05 66.18 4.57 28.12 64.99 5.36 27.06 66.07 5.68 2 0 6.48-999 ?-999 ?-999 ? O MLY A 74 mCYH~A 80 30.09 65.42 6.71 29.53 64.96 7.40 32.51 65.22 6.07 33.58 65.79 5.85 31.45 65.91 6.94 31.84 65.82 8.42 2 0 8.13-999 ?-999 ?-999 ? O MLY A 74 mPHE~A 81 32.22 63.99 5.61 31.36 63.62 5.97 33.06 63.86 3.24 33.86 63.50 2.37 33.10 63.27 4.66 32.73 61.78 4.62 3 0 9.29-999 ?-999 ?-999 ? O MLY A 74 mGLY~A 82 32.11 64.77 3.01 31.50 64.95 3.78 31.86 64.44 0.55 31.07 63.50 0.62 32.00 65.42 1.69-999.99-999.99-999.99 1 0 7.29-999 ?-999 ?-999 ? C MLY A 24 mARG~A 83 32.64 64.64 -0.51 33.27 65.41 -0.40 32.81 62.32 -1.48 32.36 61.49 -2.26 32.57 63.81 -1.72 33.53 64.34 -2.80 2 0 9.48-999 ?-999 ?-999 ? C MLY A 24 mPHE~A 84 33.57 61.98 -0.44 33.89 62.75 0.12 32.64 59.79 0.23 32.47 58.64 -0.14 33.89 60.58 -0.16 35.01 60.55 0.90 3 0 12.56-999 ?-999 ?-999 ? C MLY A 24 mTYR~A 85 31.75 60.47 0.94 32.07 61.35 1.27 29.51 60.15 -0.05 28.94 59.20 -0.57 30.42 59.94 1.18 29.84 60.65 2.41 3 0 9.84-999 ?-999 ?-999 ? O MLY A 74 mARG~A 86 29.37 61.41 -0.51 30.02 62.08 -0.15 28.50 61.11 -2.87 27.50 60.80 -3.57 28.31 61.74 -1.49 28.17 63.25 -1.64 2 0 10.07-999 ?-999 ?-999 ? N MLY A 24 mGLU~A 87 29.76 60.94 -3.26 30.44 61.18 -2.57 30.63 59.01 -4.45 29.95 58.06 -4.87 30.10 60.43 -4.57 31.12 61.35 -5.27 2 0 12.67-999 ?-999 ?-999 ? N MLY A 24 mASP.A 88 31.81 58.84 -3.84 32.17 59.67 -3.41 31.64 56.40 -3.24 31.62 55.27 -3.76 32.48 57.52 -3.82 33.78 57.58 -3.01 2 0 15.56-999 ?-999 ?-999 ? O MLY A 74 mVAL.A 89 30.96 56.70 -2.13 31.03 57.65 -1.83 28.74 55.63 -1.98 28.28 54.60 -2.47 30.19 55.67 -1.46 30.23 55.82 0.08 3 0 13.18-999 ?-999 ?-999 ? O MLY A 74 mLEU.A 90 28.01 56.75 -1.86 28.50 57.55 -1.54 26.28 56.28 -3.64 25.27 55.58 -3.90 26.57 56.71 -2.22 25.91 58.07 -1.96 3 0 12.71-999 ?-999 ?-999 ? CD MLY A 74 mLEU.A 91 27.13 56.67 -4.57 27.93 57.17 -4.24 27.38 54.99 -6.38 27.11 54.51 -7.49 26.86 56.37 -5.97 27.41 57.45 -6.88 3 0 16.42-999 ?-999 ?-999 ? CD MLY A 74 mHIS.A 92 28.13 54.34 -5.48 28.17 54.78 -4.58 28.65 52.06 -4.71 29.61 51.74 -4.01 28.82 53.09 -5.82 30.32 53.35 -6.12 3 0 17.25-999 ?-999 ?-999 ? CH1 MLY A 74 mPRO.A 93 27.43 51.54 -4.54 26.72 51.86 -5.17 27.97 49.25 -3.65 28.18 48.54 -2.66 27.20 50.57 -3.47 25.68 50.34 -3.52 3 0 14.96-999 ?-999 ?-999 ? CH1 MLY A 74 mGLU.A 94 28.41 48.95 -4.87 28.19 49.65 -5.56 30.66 47.77 -4.87 31.35 46.73 -4.89 29.15 47.70 -5.17 28.93 47.25 -6.62 2 0 18.19-999 ?-999 ?-999 ? CH1 MLY A 74 mASN.A 95 31.18 48.97 -4.62 30.52 49.72 -4.65 32.85 48.89 -2.83 31.91 48.85 -2.05 32.61 49.13 -4.32 33.12 50.51 -4.76 2 0 18.86-999 ?-999 ?-999 ? CH1 MLY A 74 mASN.A 96 34.09 48.67 -2.43 34.79 48.69 -3.15 35.42 49.28 -0.36 36.03 48.89 0.65 34.32 48.44 -0.99 34.52 46.95 -0.70 2 0 17.95-999 ?-999 ?-999 ? CD MLY A 74 mASP.A 97 35.64 50.45 -0.96 35.18 50.53 -1.84 35.76 52.19 0.76 34.61 51.89 1.06 36.47 51.50 -0.41 36.79 52.53 -1.50 2 0 16.92-999 ?-999 ?-999 ? N MLY A 62 mHIS~A 98 36.46 53.10 1.43 37.40 53.19 1.11 35.05 53.01 3.50 33.87 53.29 3.80 35.87 53.88 2.53 35.01 55.03 1.98 3 0 13.33-999 ?-999 ?-999 ? N MLY A 62 mGLN~A 99 35.67 51.94 4.02 36.63 51.84 3.77 34.33 51.67 6.14 33.28 51.25 6.58 34.95 51.03 4.90 35.81 49.82 5.30 2 0 13.75-999 ?-999 ?-999 ? N MLY A 62 mASN~A 100 34.98 52.70 6.70 35.86 52.94 6.29 33.09 54.15 7.48 32.13 54.15 8.24 34.38 53.38 7.84 35.39 54.31 8.52 2 0 10.58-999 ?-999 ?-999 ? N MLY A 62 mILE~A 101 33.08 54.79 6.31 33.94 54.77 5.80 30.76 54.41 5.64 29.62 54.57 6.09 31.85 55.46 5.87 32.07 56.25 4.55 3 0 9.08-999 ?-999 ?-999 ? O MLY A 74 mARG~A 102 31.12 53.33 4.95 32.09 53.30 4.70 29.57 51.64 5.83 28.36 51.41 5.90 30.15 52.29 4.58 30.75 51.27 3.63 2 0 10.13-999 ?-999 ?-999 ? CD MLY A 74 mASN~A 103 30.42 51.37 6.82 31.38 51.57 6.63 29.02 51.79 8.86 27.97 51.40 9.40 29.92 50.82 8.09 31.08 50.33 8.95 2 0 9.00-999 ?-999 ?-999 ? CE MLY A 74 mPHE~A 104 29.42 53.05 8.90 30.20 53.27 8.32 27.31 54.27 9.16 26.38 54.51 9.90 28.71 54.01 9.73 29.51 55.29 9.85 3 0 6.08-999 ?-999 ?-999 ? CE MLY A 74 mMETA 105 27.19 54.21 7.84 28.05 54.07 7.35 24.85 53.32 7.64 23.64 53.60 7.63 25.89 54.34 7.17 26.08 54.15 5.67 2 0 4.85-999 ?-999 ?-999 ? CD MLY A 74 mVAL~A 106 25.33 52.13 8.00 26.33 52.08 7.99 24.22 51.03 9.89 23.07 51.06 10.32 24.48 51.01 8.39 25.10 49.67 7.95 3 0 5.19-999 ?-999 ?-999 ? CH1 MLY A 74 mTHR~A 107 25.29 51.05 10.68 26.15 51.20 10.18 25.23 52.16 12.96 24.88 52.15 14.15 25.20 50.86 12.13 26.26 49.85 12.65 2 0 5.17-999 ?-999 ?-999 ? CH2 MLY A 74 mGLY~A 108 25.62 53.26 12.33 25.94 53.11 11.40 26.36 54.67 14.28 27.38 53.99 14.47 25.58 54.58 12.98-999.99-999.99-999.99 1 0 3.48-999 ?-999 ?-999 ? CE MLY A 74 mTRP.A 109 25.87 55.51 15.20 25.00 55.94 14.95 26.52 54.51 17.34 27.41 54.30 18.15 26.58 55.74 16.45 26.02 56.95 17.18 3 0 6.52-999 ?-999 ?-999 ? CE MLY A 74 mGLU.A 110 25.49 53.69 17.18 24.82 53.98 16.49 26.54 51.50 17.68 26.92 50.69 18.52 25.38 52.44 17.98 24.03 51.74 17.77 2 0 7.44-999 ?-999 ?-999 ? CH2 MLY A 74 mGLY.A 111 27.11 51.60 16.48 26.70 52.28 15.87 29.63 51.35 16.47 30.63 50.69 16.24 28.26 50.77 16.12-999.99-999.99-999.99 1 0 8.78-999 ?-999 ?-999 ? CH2 MLY A 74 mILE^A 112 29.67 52.57 17.01 28.76 52.93 17.23 31.33 53.15 18.74 30.50 53.38 19.62 30.93 53.29 17.26 30.79 54.82 16.90 3 0 10.42-999 ?-999 ?-999 ? CE MLY A 74 mGLN^A 113 32.59 52.79 18.98 33.12 52.56 18.16 34.62 53.12 20.25 35.41 52.43 19.61 33.16 52.74 20.33 33.05 51.33 20.92 2 0 12.16-999 ?-999 ?-999 ? OXT MLY B 122 mPHE^A 114 34.97 54.22 20.90 34.20 54.71 21.31 37.01 54.10 22.25 36.38 54.10 23.31 36.38 54.67 21.00 36.47 56.20 21.07 3 0 10.49-999 ?-999 ?-999 ? N MLY A 62 mGLU.A 115 38.27 53.67 22.16 38.63 53.67 21.22 39.58 54.42 24.14 39.72 54.38 25.37 39.03 53.24 23.35 40.19 52.33 22.96 2 0 7.07-999 ?-999 ?-999 ? N MLY B 122 mTHR.A 116 39.92 55.48 23.41 39.78 55.36 22.43 39.86 57.87 23.23 39.33 57.71 22.12 40.44 56.69 24.00 42.00 56.75 23.94 2 0 8.51-999 ?-999 ?-999 ? N MLY B 122 mSER.A 117 39.95 59.05 23.82 40.41 59.02 24.70 40.40 60.83 22.18 41.57 61.08 22.50 39.41 60.26 23.22 39.14 61.27 24.34 2 0 10.00-999 ?-999 ?-999 ? CA MLY A 62 mALA.A 118 39.93 61.01 20.95 38.95 60.84 20.86 41.00 62.94 19.70 42.01 63.39 19.14 40.81 61.43 19.84 40.32 60.83 18.49 2 0 6.73-999 ?-999 ?-999 ? CA MLY A 62 mLEU^A 119 40.06 63.74 20.22 39.34 63.25 20.71 39.86 65.89 21.38 38.90 65.55 22.10 40.11 65.19 20.05 39.03 65.65 19.06 3 0 6.98-999 ?-999 ?-999 ? O MLY A 62 mTHR^A 120 40.73 66.85 21.68 41.51 66.89 21.06 40.51 69.19 22.27 41.36 69.58 21.45 40.55 67.75 22.80 41.69 67.60 23.83 2 0 5.35-999 ?-999 ?-999 ? N MLY A 122 mALA^A 121 39.53 69.96 22.74 38.95 69.50 23.41 40.60 72.22 22.57 41.18 72.14 23.67 39.36 71.36 22.28 38.13 71.97 22.90 2 0 2.41-999 ?-999 ?-999 ? N MLY A 122 mMETB 1 38.90 44.12 39.93 39.80 44.17 40.35 36.44 44.38 40.33 36.57 44.09 41.52 37.53 44.04 39.32 37.26 42.65 38.73 2 0 5.63-999 ?-999 ?-999 ? CH1 MLY B 122 mALA.B 2 35.35 44.98 39.84 35.34 45.05 38.84 33.60 44.39 41.52 33.39 44.55 42.73 34.29 45.49 40.70 33.27 46.28 39.88 2 0 7.11-999 ?-999 ?-999 ? CA MLY B 8 mLEU.B 3 33.28 43.27 40.87 33.64 43.22 39.94 33.20 41.07 42.18 32.63 40.40 43.05 32.45 42.22 41.49 31.44 41.64 40.50 3 0 6.84-999 ?-999 ?-999 ? N MLY B 8 mGLY.B 4 34.44 40.84 41.78 34.79 41.46 41.08 36.31 39.23 41.42 36.49 39.75 40.32 35.22 39.73 42.34-999.99-999.99-999.99 1 0 7.02-999 ?-999 ?-999 ? N MLY B 8 mPHE.B 5 37.03 38.21 41.87 36.72 37.82 42.73 37.78 37.01 39.85 36.92 36.13 39.88 38.19 37.72 41.12 39.06 36.80 41.97 3 0 7.17-999 ?-999 ?-999 ? N MLY B 8 mGLY.B 6 38.43 37.38 38.74 39.12 38.09 38.89 36.81 37.26 36.87 36.38 36.74 35.84 38.14 36.80 37.45-999.99-999.99-999.99 1 0 5.28-999 ?-999 ?-999 ? N MLY B 8 mMETB 7 36.17 38.21 37.55 36.67 38.57 38.33 34.87 40.11 36.67 34.93 41.03 37.48 34.84 38.68 37.15 33.86 38.58 38.33 2 0 2.42-999 ?-999 ?-999 ? N MLY B 8 mMETB 9 32.90 43.00 34.15 33.77 42.83 34.62 31.96 43.59 32.01 32.67 44.55 31.74 31.64 43.25 33.47 30.83 44.38 34.14 2 0 2.42-999 ?-999 ?-999 ? C MLY B 8 mGLU~B 10 31.43 42.77 31.11 30.87 42.04 31.49 31.01 44.21 29.10 29.81 44.44 29.28 31.67 42.95 29.67 31.21 41.73 28.91 2 0 4.38-999 ?-999 ?-999 ? O MLY B 8 mLEU~B 11 31.81 45.02 28.42 32.74 44.68 28.30 30.22 46.09 26.85 29.19 46.76 26.93 31.33 46.28 27.89 32.49 47.09 27.30 3 0 7.34-999 ?-999 ?-999 ? CE MLY B 8 mGLN~B 12 30.42 45.20 25.88 31.25 44.65 25.98 28.06 44.73 25.26 27.07 45.34 24.80 29.47 45.08 24.77 29.94 44.06 23.72 2 0 10.14-999 ?-999 ?-999 ? O MLY B 8 mGLN~B 13 27.95 43.75 26.17 28.82 43.35 26.45 25.96 44.50 27.39 24.76 44.71 27.26 26.64 43.34 26.67 26.75 42.14 27.62 2 0 9.54-999 ?-999 ?-999 ? O MLY B 8 mPHE~B 14 26.74 45.26 28.16 27.70 44.98 28.21 25.54 47.40 27.84 24.40 47.84 28.02 26.17 46.42 28.84 27.20 47.15 29.70 3 0 9.89-999 ?-999 ?-999 ? O MLY B 8 mLEU~B 15 26.29 47.72 26.78 27.18 47.25 26.76 24.61 48.12 25.02 23.67 48.86 24.72 25.85 48.67 25.75 26.99 48.96 24.76 3 0 11.53-999 ?-999 ?-999 ? C MLY B 24 mASP~B 16 24.60 46.81 24.77 25.43 46.33 25.05 22.21 46.23 25.00 21.10 46.51 24.51 23.46 46.16 24.11 23.80 44.70 23.77 2 0 11.44-999 ?-999 ?-999 ? CB MLY B 24 mALA~B 17 22.41 45.99 26.29 23.35 45.77 26.53 20.79 47.47 27.37 19.58 47.69 27.38 21.33 46.05 27.26 21.80 45.54 28.61 2 0 7.72-999 ?-999 ?-999 ? CB MLY B 24 mLEU~B 18 21.69 48.43 27.45 22.63 48.10 27.45 20.49 50.27 26.31 19.55 51.07 26.42 21.33 49.85 27.52 22.60 50.67 27.61 3 0 7.37-999 ?-999 ?-999 ? N MLY B 24 mALA~B 19 20.84 49.73 25.15 21.62 49.11 25.22 18.75 49.42 23.82 17.82 50.01 23.21 20.16 50.02 23.89 21.00 49.51 22.70 2 0 9.64-999 ?-999 ?-999 ? N MLY B 24 mSER~B 20 18.58 48.26 24.45 19.40 47.96 24.95 16.33 47.98 25.47 15.16 48.27 25.14 17.33 47.50 24.42 17.60 46.01 24.60 2 0 7.54-999 ?-999 ?-999 ? CH1 MLY B 24 mSER~B 21 16.78 48.05 26.72 17.74 47.80 26.82 16.65 49.44 28.78 17.02 49.09 29.91 15.94 48.44 27.85 15.47 47.22 28.65 2 0 4.90-999 ?-999 ?-999 ? N MLY B 24 mPRO~B 22 16.83 50.70 28.31 16.43 50.88 27.42 16.96 51.90 30.48 17.68 52.20 31.43 17.57 51.69 29.10 17.45 52.98 28.28 3 0 4.24-999 ?-999 ?-999 ? N MLY B 24 mGLU~B 23 15.65 51.71 30.59 15.21 51.39 29.75 15.32 50.94 32.95 15.00 51.15 34.13 14.96 51.97 31.86 13.44 52.06 31.65 2 0 2.45-999 ?-999 ?-999 ? N MLY B 24 mILE~B 25 18.51 49.79 33.39 17.55 49.66 33.14 20.03 50.71 35.09 19.42 51.77 35.27 19.93 49.98 33.75 20.68 50.78 32.67 3 0 2.46-999 ?-999 ?-999 ? C MLY B 24 mGLU~B 26 20.80 50.15 36.01 21.21 49.28 35.74 22.36 51.52 37.37 23.32 51.13 36.68 21.02 50.79 37.32 20.97 49.76 38.46 2 0 4.66-999 ?-999 ?-999 ? O MLY B 24 mPHE~B 27 22.43 52.54 38.20 21.59 52.72 38.70 24.84 52.43 38.74 25.95 52.62 38.25 23.66 53.33 38.35 23.45 54.42 39.41 3 0 8.38-999 ?-999 ?-999 ? O MLY B 24 mGLU~B 28 24.61 51.47 39.64 23.66 51.42 39.95 26.22 49.68 39.00 27.39 49.28 39.01 25.69 50.59 40.12 25.21 49.74 41.30 2 0 9.53-999 ?-999 ?-999 ? O MLY B 24 mTHR~B 29 25.34 49.35 38.05 24.41 49.67 38.22 26.67 49.42 35.96 27.75 48.95 35.57 25.76 48.60 36.86 24.53 48.08 36.11 2 0 7.87-999 ?-999 ?-999 ? O MLY B 24 mTHR~B 30 26.24 50.64 35.66 25.33 50.87 36.00 28.46 51.73 35.53 29.48 51.68 34.85 27.07 51.56 34.89 26.39 52.94 34.85 2 0 8.90-999 ?-999 ?-999 ? O MLY B 62 mMETB 31 28.47 51.97 36.84 27.57 51.98 37.27 30.65 50.97 37.50 31.86 51.13 37.29 29.72 52.18 37.57 29.44 52.53 39.01 2 0 6.25-999 ?-999 ?-999 ? CH2 MLY B 62 mALA~B 32 30.09 49.77 37.69 29.11 49.80 37.90 31.52 48.41 36.22 32.69 48.07 36.12 30.88 48.53 37.58 30.02 47.31 37.88 2 0 8.05-999 ?-999 ?-999 ? C MLY B 8 mVAL~B 33 30.73 48.63 35.18 29.78 48.83 35.41 32.33 49.63 33.57 33.37 49.33 32.96 31.24 48.60 33.81 30.08 48.79 32.81 3 0 7.15-999 ?-999 ?-999 ? C MLY B 8 mILE~B 34 32.12 50.86 34.03 31.25 51.00 34.50 34.44 51.56 34.60 35.54 51.66 34.05 33.15 51.89 33.83 32.63 53.31 34.18 3 0 6.62-999 ?-999 ?-999 ? CD MLY B 62 mGLU~B 35 34.29 51.16 35.85 33.33 51.11 36.16 36.23 49.68 36.11 37.47 49.69 36.10 35.44 50.83 36.69 34.98 50.43 38.10 2 0 5.09-999 ?-999 ?-999 ? CH2 MLY B 122 mASP~B 36 35.52 48.66 35.63 34.53 48.78 35.68 36.87 47.71 33.76 37.84 47.02 33.44 36.18 47.47 35.10 35.19 46.31 34.94 2 0 4.30-999 ?-999 ?-999 ? CH1 MLY B 122 mASN~B 37 36.37 48.65 32.97 35.68 49.24 33.39 37.69 49.95 31.25 38.25 50.03 30.14 36.83 48.75 31.57 35.63 48.72 30.63 2 0 4.51-999 ?-999 ?-999 ? CH2 MLY B 8 mTYR^B 38 37.79 50.88 32.21 37.33 50.65 33.07 39.40 52.53 33.13 39.09 52.23 34.29 38.53 52.12 31.97 37.58 53.31 31.66 3 0 4.00-999 ?-999 ?-999 ? CG MLY B 122 mASP^B 39 40.45 53.26 32.80 40.67 53.27 31.82 40.70 55.43 33.82 40.61 56.08 32.78 41.21 53.99 33.80 42.69 53.96 33.46 2 0 4.44-999 ?-999 ?-999 ? CE MLY B 122 mPHE^B 40 40.37 55.92 35.01 40.55 55.30 35.78 40.84 58.26 35.59 41.60 57.99 36.54 39.80 57.26 35.13 38.64 57.25 36.14 3 0 5.49-999 ?-999 ?-999 ? CE MLY B 62 mTHR.B 41 40.84 59.43 34.96 40.31 59.46 34.11 40.67 61.79 35.49 39.88 62.01 34.55 41.58 60.56 35.47 42.88 60.82 34.69 2 0 7.51-999 ?-999 ?-999 ? CE MLY B 62 mPRO.B 42 40.75 62.59 36.58 41.46 62.37 37.24 39.95 64.74 35.58 41.05 64.90 35.03 39.81 63.70 36.70 40.19 64.34 38.05 3 0 7.80-999 ?-999 ?-999 ? CG MLY B 62 mALA.B 43 38.85 65.41 35.27 38.07 65.18 35.85 37.75 67.42 34.47 36.63 67.07 34.88 38.81 66.39 34.18 38.49 65.70 32.85 2 0 8.40-999 ?-999 ?-999 ? N MLY B 62 mALA.B 44 38.09 68.69 34.24 39.05 68.84 34.01 36.16 69.66 33.11 36.60 69.32 32.00 37.08 69.76 34.31 37.76 71.14 34.34 2 0 10.06-999 ?-999 ?-999 ? N MLY B 62 mPHE^B 45 34.87 69.92 33.33 34.63 70.06 34.29 32.77 70.90 32.49 32.33 71.01 33.63 33.93 69.97 32.21 33.43 68.57 31.79 3 0 9.70-999 ?-999 ?-999 ? N MLY B 62 mTHR^B 46 32.30 71.56 31.43 32.84 71.41 30.60 29.93 71.59 31.01 30.10 70.68 30.20 31.12 72.42 31.46 31.28 73.59 30.46 2 0 12.26-999 ?-999 ?-999 ? N MLY B 62 mASN^B 47 28.76 71.91 31.54 28.78 72.70 32.14 26.41 72.15 31.28 25.76 72.34 32.31 27.56 71.15 31.24 27.42 70.04 32.28 2 0 11.08-999 ?-999 ?-999 ? CH2 MLY B 74 mGLY.B 48 26.20 72.82 30.15 26.78 72.52 29.39 25.51 74.99 31.02 26.57 75.61 30.94 25.20 73.88 30.03-999.99-999.99-999.99 1 0 9.84-999 ?-999 ?-999 ? CH2 MLY B 74 mASN.B 49 24.62 75.20 31.99 23.85 74.56 31.99 25.51 75.89 34.22 25.59 76.67 35.17 24.80 76.29 32.94 23.47 76.98 33.24 2 0 12.60-999 ?-999 ?-999 ? CH2 MLY B 74 mTHR^B 50 26.06 74.68 34.24 25.85 74.10 33.45 28.32 73.92 34.92 28.56 73.52 33.78 26.89 74.26 35.36 26.21 73.15 36.19 2 0 14.21-999 ?-999 ?-999 ? CH2 MLY B 74 mGLN^B 51 29.28 74.14 35.81 28.94 74.44 36.70 31.27 73.09 36.61 30.97 73.33 37.79 30.69 73.94 35.49 31.40 75.29 35.42 2 0 13.33-999 ?-999 ?-999 ? N MLY B 62 mASN^B 52 32.09 72.11 36.24 32.26 72.07 35.26 34.20 71.28 37.09 34.75 71.08 36.01 32.69 71.19 37.21 32.27 69.75 36.90 2 0 10.68-999 ?-999 ?-999 ? N MLY B 62 mASP.B 53 34.88 71.59 38.19 34.32 71.86 38.97 36.76 70.06 38.15 35.93 69.17 38.39 36.34 71.51 38.22 36.90 72.13 39.51 2 0 11.84-999 ?-999 ?-999 ? N MLY B 62 mALA.B 54 38.03 69.80 37.82 38.54 70.58 37.46 38.37 68.05 39.46 38.58 68.86 40.38 38.57 68.45 37.99 40.05 68.39 37.62 2 0 10.19-999 ?-999 ?-999 ? N MLY B 62 mASN.B 55 37.99 66.79 39.64 37.91 66.27 38.79 36.41 66.71 41.63 36.14 66.37 42.79 37.69 66.22 40.96 38.92 66.31 41.89 2 0 9.43-999 ?-999 ?-999 ? CE MLY B 62 mGLU.B 56 35.60 67.48 40.89 36.00 67.79 40.03 33.26 67.01 40.55 33.28 67.03 39.33 34.26 67.84 41.35 33.99 69.32 41.13 2 0 9.69-999 ?-999 ?-999 ? N MLY B 62 mASN~B 57 32.37 66.30 41.26 32.46 66.38 42.25 32.01 64.43 39.66 31.65 64.30 38.48 31.37 65.47 40.58 30.38 66.38 39.83 2 0 7.46-999 ?-999 ?-999 ? N MLY B 62 mASN~B 58 32.95 63.67 40.21 33.12 63.87 41.18 32.73 61.57 38.86 33.00 61.06 37.77 33.65 62.63 39.46 34.70 61.95 40.34 2 0 5.00-999 ?-999 ?-999 ? N MLY B 62 mGLY~B 59 31.64 61.26 39.56 31.55 61.74 40.43 30.03 60.74 37.73 29.95 59.97 36.77 30.66 60.27 39.03-999.99-999.99-999.99 1 0 4.54-999 ?-999 ?-999 ? CB MLY B 62 mSER~B 60 29.59 62.00 37.70 29.68 62.50 38.56 30.09 62.66 35.39 29.81 62.37 34.23 29.03 62.58 36.48 28.41 63.97 36.74 2 0 4.31-999 ?-999 ?-999 ? N MLY B 62 mCYH~B 61 31.29 63.07 35.79 31.35 63.28 36.77 32.61 61.86 34.17 32.73 61.82 32.94 32.41 63.19 34.88 33.67 63.60 35.65 2 0 2.44-999 ?-999 ?-999 ? N MLY B 62 mILE~B 63 30.48 59.32 33.75 31.24 59.59 34.33 29.38 59.70 31.56 29.21 59.10 30.49 29.36 58.93 32.89 28.01 59.00 33.63 3 0 2.42-999 ?-999 ?-999 ? C MLY B 62 mPHE~B 64 29.58 61.02 31.62 29.67 61.42 32.53 30.87 61.38 29.51 30.76 61.33 28.28 29.67 61.77 30.36 29.60 63.28 30.59 3 0 4.46-999 ?-999 ?-999 ? O MLY B 62 mALA~B 65 32.01 61.11 30.15 32.00 61.23 31.14 32.88 59.32 28.69 33.24 59.11 27.52 33.18 60.67 29.38 34.40 60.57 30.28 2 0 3.82-999 ?-999 ?-999 ? O MLY B 62 mPHE~B 66 32.19 58.44 29.41 31.99 58.78 30.33 30.79 57.28 27.76 30.88 56.56 26.75 31.77 57.13 28.92 31.19 56.34 30.11 3 0 3.66-999 ?-999 ?-999 ? O MLY B 62 mGLY~B 67 29.86 58.23 27.91 29.90 58.72 28.78 29.53 59.01 25.58 29.11 58.67 24.46 28.87 58.51 26.85-999.99-999.99-999.99 1 0 6.29-999 ?-999 ?-999 ? O MLY B 62 mLEU~B 68 30.59 59.81 25.75 30.82 60.05 26.69 32.13 59.15 23.91 32.07 59.03 22.68 31.35 60.28 24.59 32.29 61.43 24.94 3 0 7.94-999 ?-999 ?-999 ? O MLY B 62 mLEU~B 69 32.86 58.35 24.68 32.82 58.54 25.66 32.75 56.27 23.32 33.14 55.76 22.28 33.65 57.27 24.07 34.51 56.56 25.10 3 0 8.49-999 ?-999 ?-999 ? O MLY B 62 mASN~B 70 31.56 56.03 23.85 31.34 56.59 24.65 29.52 55.56 22.43 28.61 54.82 22.05 30.66 55.00 23.30 30.13 54.13 24.42 2 0 9.76-999 ?-999 ?-999 ? O MLY B 62 mALA.B 71 29.60 56.85 22.13 30.35 57.32 22.59 27.21 57.36 21.63 26.33 57.15 20.80 28.67 57.51 21.20 28.91 57.01 19.75 2 0 8.56-999 ?-999 ?-999 ? N MLY B 74 mLEU.B 72 26.97 57.50 22.93 27.78 57.74 23.47 24.78 58.54 23.24 25.27 59.64 23.39 25.63 57.30 23.49 25.72 57.02 24.99 3 0 5.72-999 ?-999 ?-999 ? N MLY B 74 mASP~B 73 23.51 58.36 22.86 23.22 57.42 22.70 22.23 60.11 24.05 22.59 59.56 25.09 22.65 59.55 22.70 21.46 59.31 21.73 2 0 2.44-999 ?-999 ?-999 ? N MLY B 74 mGLU~B 75 19.35 60.35 25.63 19.95 60.97 25.12 19.28 58.31 27.03 19.08 57.99 28.21 18.47 59.43 26.38 17.35 58.83 25.50 2 0 2.47-999 ?-999 ?-999 ? C MLY B 74 mALA~B 76 20.18 57.69 26.25 20.25 58.05 25.32 21.95 57.03 27.87 22.22 56.30 28.82 20.99 56.58 26.76 21.77 55.90 25.64 2 0 4.38-999 ?-999 ?-999 ? O MLY B 74 mTHR~B 77 22.51 58.23 27.70 22.24 58.69 26.86 22.70 59.07 30.00 23.16 58.69 31.09 23.44 58.78 28.70 24.13 60.04 28.14 2 0 3.73-999 ?-999 ?-999 ? O MLY B 74 mLEU~B 78 21.53 59.69 29.91 21.28 59.99 28.99 20.37 58.56 31.80 20.45 58.45 33.01 20.71 59.88 31.11 19.44 60.66 30.79 3 0 3.85-999 ?-999 ?-999 ? O MLY B 74 mALA~B 79 20.04 57.54 31.00 20.05 57.75 30.02 20.84 55.58 32.35 20.59 54.80 33.28 19.70 56.22 31.54 19.24 55.29 30.43 2 0 6.33-999 ?-999 ?-999 ? O MLY B 74 mCYH~B 80 22.09 55.90 31.99 22.15 56.51 31.19 23.27 55.84 34.17 23.89 55.19 35.01 23.25 55.38 32.71 24.54 55.81 32.02 2 0 8.09-999 ?-999 ?-999 ? O MLY B 74 mPHE~B 81 22.62 56.98 34.46 22.23 57.47 33.68 21.51 56.61 36.67 21.40 56.84 37.89 22.51 57.42 35.85 22.15 58.91 35.96 3 0 9.32-999 ?-999 ?-999 ? O MLY B 74 mGLY~B 82 20.81 55.67 36.04 20.97 55.64 35.05 18.89 55.54 37.60 18.28 56.51 37.11 19.90 54.76 36.77-999.99-999.99-999.99 1 0 6.89-999 ?-999 ?-999 ? C MLY B 24 mARG~B 83 18.74 55.15 38.87 19.35 54.41 39.15 17.99 57.24 40.05 17.04 57.97 40.35 17.74 55.76 39.76 17.64 55.00 41.09 2 0 9.02-999 ?-999 ?-999 ? C MLY B 24 mPHE~B 84 19.24 57.71 39.95 19.94 57.02 39.75 18.70 59.97 39.12 18.18 61.05 39.44 19.50 59.15 40.13 20.99 59.52 40.00 3 0 -12.14-999 ?-999 ?-999 ? C MLY B 24s mTYR~B 85 18.62 59.45 37.89 19.17 58.63 37.75 16.35 59.65 36.99 15.47 60.50 37.09 17.81 60.06 36.85 18.33 59.64 35.47 3 0 9.90-999 ?-999 ?-999 ? O MLY B 74 mARG~B 86 16.08 58.35 37.03 16.87 57.75 37.11 13.85 58.21 38.17 12.63 58.37 38.03 14.70 57.89 36.94 14.66 56.37 36.69 2 0 9.25-999 ?-999 ?-999 ? N MLY B 24 mGLU~B 87 14.48 58.27 39.35 15.46 58.10 39.27 14.08 59.94 41.12 13.18 60.78 41.19 13.77 58.55 40.61 14.15 57.54 41.72 2 0 7.60-999 ?-999 ?-999 ? O ACT B 201 mASP.B 88 15.34 60.18 41.48 15.98 59.45 41.24 15.32 62.62 41.33 14.71 63.59 41.83 15.72 61.41 42.18 17.24 61.46 42.46 2 0 8.29-999 ?-999 ?-999 ? O ACT B 201 mVAL.B 89 15.61 62.55 40.03 15.97 61.68 39.70 13.98 63.71 38.58 13.26 64.69 38.74 15.38 63.70 39.20 16.48 63.86 38.10 3 0 10.20-999 ?-999 ?-999 ? O ACT B 201 mLEU.B 90 13.61 62.64 37.87 14.25 61.87 37.91 11.11 62.75 37.98 10.13 63.36 37.57 12.36 62.65 37.10 12.23 61.44 36.14 3 0 9.76-999 ?-999 ?-999 ? O ACT B 201 mLEU.B 91 11.15 62.15 39.17 12.03 61.73 39.40 9.86 63.42 40.87 8.81 63.70 41.44 9.98 62.14 40.04 9.99 60.91 40.97 3 0 6.15-999 ?-999 ?-999 ? O ACT B 201 mHIS.B 92 10.96 64.17 40.95 11.71 63.88 40.36 11.61 66.50 41.08 12.76 66.89 41.33 11.01 65.34 41.83 11.81 65.02 43.10 3 0 -6.96-999 ?-999 ?-999 ? O ACT B 201s mPRO.B 93 10.83 67.06 40.13 9.90 66.71 40.09 11.82 69.38 39.93 12.62 70.11 39.34 11.35 68.10 39.24 10.14 68.42 38.34 3 0 10.63-999 ?-999 ?-999 ? O ACT B 201 mGLU.B 94 11.36 69.64 41.14 10.78 68.92 41.52 12.87 70.75 42.81 13.32 71.74 43.39 11.68 70.89 41.84 10.45 71.46 42.57 2 0 11.86-999 ?-999 ?-999 ? O ACT B 201 mASN.B 95 13.36 69.53 42.99 12.85 68.80 42.54 15.81 69.88 43.08 15.76 70.18 41.88 14.58 69.32 43.79 14.78 67.83 44.14 2 0 11.25-999 ?-999 ?-999 ? O ACT B 201 mASN.B 96 16.89 70.04 43.82 16.81 69.70 44.76 19.33 69.79 43.27 20.45 70.26 43.00 18.09 70.68 43.27 18.33 72.01 43.97 2 0 14.53-999 ?-999 ?-999 ? CH3 ACT B 201 mASP.B 97 19.12 68.51 43.54 18.17 68.29 43.75 20.60 67.16 42.11 19.90 67.51 41.15 20.19 67.53 43.53 19.80 66.27 44.33 2 0 14.04-999 ?-999 ?-999 ? CH3 ACT B 201 mHIS~B 98 21.74 66.47 41.98 22.22 66.32 42.84 22.14 67.08 39.59 21.52 66.89 38.53 22.22 65.99 40.67 21.42 64.75 40.23 3 0 -12.98-999 ?-999 ?-999 ? N MLY B 62s mGLN~B 99 22.79 68.21 39.85 23.28 68.23 40.72 23.25 68.95 37.52 22.79 69.49 36.52 22.76 69.33 38.91 23.55 70.53 39.45 2 0 13.48-999 ?-999 ?-999 ? CE MLY B 74 mASN~B 100 24.21 68.03 37.45 24.56 67.68 38.32 23.57 66.87 35.32 23.45 67.09 34.13 24.65 67.60 36.12 25.94 66.79 36.20 2 0 10.57-999 ?-999 ?-999 ? N MLY B 62 mILE~B 101 22.80 66.01 35.97 23.06 65.85 36.92 20.66 66.41 34.84 20.22 66.41 33.69 21.67 65.37 35.28 20.96 64.31 36.18 3 0 9.11-999 ?-999 ?-999 ? O MLY B 74 mARG~B 102 20.30 67.32 35.75 20.79 67.26 36.62 19.69 69.26 34.34 18.88 69.60 33.51 19.27 68.32 35.46 18.87 69.08 36.72 2 0 9.18-999 ?-999 ?-999 ? CE MLY B 74 mASN~B 103 20.96 69.63 34.29 21.52 69.28 35.04 21.53 69.76 31.90 21.18 70.32 30.87 21.48 70.48 33.22 22.84 71.08 33.57 2 0 8.46-999 ?-999 ?-999 ? CH2 MLY B 74 mPHE~B 104 21.94 68.50 31.93 22.12 68.14 32.84 20.74 67.50 30.04 20.63 67.46 28.83 22.11 67.75 30.69 22.84 66.45 30.97 3 0 5.85-999 ?-999 ?-999 ? CE MLY B 74 mMETB 105 19.70 67.31 30.87 19.95 67.24 31.83 17.89 68.42 29.52 17.06 68.29 28.59 18.33 67.22 30.36 17.37 67.07 31.55 2 0 3.93-999 ?-999 ?-999 ? CE MLY B 74 mVAL~B 106 18.44 69.58 29.84 19.11 69.53 30.58 18.90 71.02 27.89 18.36 71.16 26.78 18.06 70.82 29.16 18.18 72.05 30.11 3 0 4.41-999 ?-999 ?-999 ? CH2 MLY B 74 mTHR~B 107 20.22 70.98 28.04 20.51 70.65 28.94 21.87 70.22 26.26 22.52 70.42 25.23 21.15 71.38 26.97 22.19 72.39 27.51 2 0 4.37-999 ?-999 ?-999 ? CH2 MLY B 74 mGLY~B 108 21.75 69.02 26.82 21.30 69.03 27.71 23.73 67.85 25.82 24.53 68.52 26.48 22.25 67.81 26.16-999.99-999.99-999.99 1 0 3.83-999 ?-999 ?-999 ? CH2 MLY B 74 mTRP.B 109 24.11 67.11 24.77 23.36 66.66 24.29 26.09 68.30 23.86 27.31 68.54 23.98 25.52 67.00 24.40 25.73 65.89 23.37 3 0 6.46-999 ?-999 ?-999 ? CB MLY B 74 mGLU.B 110 25.23 69.13 23.29 24.29 68.79 23.22 26.24 71.28 23.95 27.15 72.06 23.74 25.68 70.44 22.80 24.60 71.21 22.02 2 0 8.07-999 ?-999 ?-999 ? CH2 MLY B 74 mGLY.B 111 25.71 71.09 25.16 25.00 70.39 25.19 27.36 71.28 27.04 27.85 71.87 28.00 26.15 71.86 26.33-999.99-999.99-999.99 1 0 8.53-999 ?-999 ?-999 ? CH2 MLY B 74 mILE^B 112 27.85 70.12 26.59 27.39 69.77 25.78 30.28 69.92 26.64 30.38 69.95 25.42 28.97 69.47 27.28 28.87 67.92 27.19 3 0 10.70-999 ?-999 ?-999 ? CH2 MLY B 74 mGLN^B 113 31.28 70.26 27.45 31.03 70.30 28.42 33.63 70.11 28.00 33.64 70.66 29.10 32.63 70.54 26.94 32.79 72.03 26.65 2 0 10.14-999 ?-999 ?-999 ? O MLY A 122 mPHE^B 114 34.42 69.09 27.67 34.20 68.67 26.79 36.78 69.47 28.26 37.09 69.80 27.10 35.53 68.65 28.53 35.85 67.18 28.28 3 0 9.83-999 ?-999 ?-999 ? N MLY A 122 mGLU.B 115 37.53 69.78 29.33 37.12 69.53 30.20 39.88 69.42 28.74 40.78 69.77 27.98 38.82 70.42 29.21 39.22 71.08 30.54 2 0 8.31-999 ?-999 ?-999 ? N MLY A 122 mTHR.B 116 39.73 68.17 29.18 38.96 68.04 29.80 39.89 65.78 28.98 38.78 65.76 29.50 40.63 67.10 28.80 41.92 67.16 29.63 2 0 9.27-999 ?-999 ?-999 ? N MLY A 122 mSER.B 117 40.49 64.68 28.53 41.41 64.83 28.18 39.91 62.75 29.95 40.92 62.89 30.65 39.80 63.38 28.58 40.31 62.44 27.50 2 0 9.91-999 ?-999 ?-999 ? CA MLY B 62 mALA.B 118 38.84 62.06 30.34 38.12 62.00 29.65 38.91 59.94 31.67 39.20 59.37 32.72 38.75 61.45 31.66 37.43 61.87 32.37 2 0 6.84-999 ?-999 ?-999 ? CA MLY B 62 mLEU^B 119 38.74 59.29 30.52 38.61 59.88 29.72 39.61 57.26 29.37 39.59 57.77 28.25 38.74 57.81 30.48 37.31 57.25 30.28 3 0 7.01-999 ?-999 ?-999 ? O MLY B 62 mTHR^B 120 40.36 56.20 29.69 40.35 55.98 30.67 40.78 53.96 28.88 40.78 53.47 30.01 41.12 55.44 28.71 42.63 55.70 28.92 2 0 5.36-999 ?-999 ?-999 ? N MLY B 122 mALA^B 121 40.48 53.26 27.78 40.52 53.77 26.93 41.28 51.06 28.52 42.44 51.25 28.12 40.14 51.83 27.89 39.81 51.26 26.50 2 0 2.44-999 ?-999 ?-999 ? N MLY B 122