HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-OCT-08 3ES1 COMPND CUPIN 2, CONSERVED BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444; SOURCE 3 ORGANISM_TAXID: 279238; SOURCE 4 GENE: YP_001165807.1, SARO_3421,; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 38 8 HET MSE A 85 16 HET MSE A 93 16 HET CL A 172 1 SITE 1 AC1 2 LYS A 29 SER A 30 mGLU.A 3 48.78 36.83 31.06 49.44 37.38 31.57 46.99 36.98 29.49 46.39 37.92 30.04 47.79 36.00 30.30 46.92 35.16 31.28 2 0 17.65-999 ?-999 ?-999 ? CL CL A 172 mALA.A 4 47.03 36.80 28.17 47.50 35.98 27.85 45.95 36.97 26.07 46.42 35.87 25.85 46.41 37.76 27.28 47.45 38.81 26.86 2 0 20.48-999 ?-999 ?-999 ? CL CL A 172 mLEU.A 5 45.02 37.55 25.32 44.59 38.33 25.77 45.93 36.99 23.13 46.86 37.77 23.27 44.67 37.08 23.98 43.70 38.09 23.33 3 0 22.14-999 ?-999 ?-999 ? CL CL A 172 mSER.A 6 45.98 35.97 22.28 45.21 35.33 22.37 47.11 36.97 20.30 46.11 37.67 20.04 47.06 35.81 21.30 46.90 34.49 20.53 2 0 21.22-999 ?-999 ?-999 ? CL CL A 172 mASP.A 7 48.29 37.17 19.75 49.00 36.52 20.05 47.66 38.01 17.50 47.51 38.90 16.68 48.50 38.26 18.77 49.98 38.44 18.42 2 0 23.68-999 ?-999 ?-999 ? CL CL A 172 mSER.A 8 47.14 36.79 17.35 47.37 36.16 18.09 44.83 36.72 16.52 43.96 36.58 15.66 46.29 36.42 16.20 46.38 34.93 15.95 2 0 25.11-999 ?-999 ?-999 ? CL CL A 172 mGLY.A 9 44.59 37.10 17.76 45.42 37.22 18.31 42.50 36.10 18.79 41.34 36.17 19.26 43.21 37.32 18.25-999.99-999.99-999.99 1 0 25.96-999 ?-999 ?-999 ? CL CL A 172 mLEU.A 10 43.22 34.98 18.74 44.09 35.12 18.28 43.16 33.49 20.76 44.08 34.14 21.25 42.75 33.69 19.29 43.28 32.54 18.45 3 0 23.65-999 ?-999 ?-999 ? CL CL A 172 mPRO.A 11 42.43 32.64 21.49 41.70 32.18 20.99 44.13 31.93 23.20 44.75 31.33 22.33 42.72 32.41 22.92 41.74 31.29 23.30 3 0 21.10-999 ?-999 ?-999 ? CL CL A 172 mPRO.A 12 44.67 32.26 24.39 44.14 32.89 24.95 45.82 30.20 24.96 44.72 29.67 25.07 45.97 31.68 24.76 46.33 32.38 26.07 3 0 17.57-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 13 46.96 29.55 25.05 47.76 30.15 25.06 47.42 27.58 26.52 48.43 27.95 27.06 47.02 28.08 25.12 48.04 27.58 24.07 3 0 14.86-999 ?-999 ?-999 ? CL CL A 172 mGLN^A 14 46.57 26.73 27.09 45.71 26.65 26.58 47.80 24.84 28.04 47.54 24.02 27.14 46.87 26.00 28.33 45.56 25.47 28.96 2 0 12.73-999 ?-999 ?-999 ? CL CL A 172 mARG^A 15 48.87 24.77 28.83 48.94 25.56 29.45 49.90 23.03 30.20 50.08 23.71 31.22 49.84 23.69 28.82 51.23 24.20 28.41 2 0 9.32-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 16 49.72 21.73 30.21 49.53 21.34 29.31 50.88 19.92 31.28 50.81 19.08 30.39 49.80 20.95 31.44 48.45 20.25 31.80 3 0 8.37-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 17 51.85 19.94 32.17 51.72 20.64 32.87 53.08 18.10 33.30 53.06 18.57 34.43 53.01 19.01 32.09 54.35 19.75 32.00 3 0 5.79-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 18 53.21 16.80 33.05 53.26 16.56 32.08 54.71 15.40 34.39 55.61 15.71 33.64 53.28 15.81 34.11 52.45 14.52 33.81 2 0 7.74-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 19 54.89 14.75 35.52 54.06 14.64 36.06 56.11 13.34 37.12 55.01 13.02 37.56 56.22 14.26 35.92-999.99-999.99-999.99 1 0 8.33-999 ?-999 ?-999 ? CL CL A 172 mHIS^A 20 57.27 12.96 37.64 58.06 13.32 37.15 58.03 12.84 39.96 58.93 13.65 39.72 57.36 12.09 38.84 58.18 10.84 38.51 3 0 11.40-999 ?-999 ?-999 ? CL CL A 172 mASP.A 21 57.56 12.58 41.17 56.78 11.95 41.19 59.22 12.30 42.95 59.60 11.27 42.37 58.14 13.19 42.36 57.08 13.66 43.38 2 0 12.77-999 ?-999 ?-999 ? CL CL A 172 mALA.A 22 59.73 12.70 44.11 59.27 13.50 44.51 60.47 10.66 45.21 61.30 9.85 45.57 60.88 12.01 44.70 61.49 12.83 45.85 2 0 15.58-999 ?-999 ?-999 ? CL CL A 172 mHIS.A 23 59.16 10.43 45.23 58.62 11.18 44.86 58.15 8.31 44.63 57.60 7.26 44.85 58.58 9.18 45.75 57.39 9.47 46.65 3 0 18.00-999 ?-999 ?-999 ? CL CL A 172 mGLY.A 24 58.46 8.74 43.41 58.90 9.64 43.39 56.70 7.97 41.84 56.20 7.12 41.10 58.17 7.94 42.21-999.99-999.99-999.99 1 0 16.70-999 ?-999 ?-999 ? CL CL A 172 mARG.A 25 56.00 8.95 42.39 56.54 9.49 43.04 54.37 10.17 40.90 55.12 11.15 40.71 54.58 9.21 42.07 53.82 9.71 43.32 2 0 15.95-999 ?-999 ?-999 ? CL CL A 172 mALA^A 26 53.33 9.88 40.13 52.88 9.02 40.39 52.12 11.93 39.55 51.11 11.81 40.25 52.90 10.74 39.01 52.10 9.96 37.95 2 0 13.62-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 27 52.68 13.09 39.25 53.48 13.00 38.67 52.17 15.39 38.58 52.71 15.13 37.50 52.19 14.38 39.72 53.12 14.94 40.83 3 0 11.61-999 ?-999 ?-999 ? CL CL A 172 mPHE^A 28 51.52 16.52 38.84 51.02 16.49 39.70 52.82 18.49 38.15 53.13 18.85 39.28 51.56 17.69 37.91 50.27 18.55 38.05 3 0 9.11-999 ?-999 ?-999 ? CL CL A 172 mLYS^A 29 53.56 18.74 37.06 53.11 18.44 36.22 54.74 20.89 36.90 55.36 21.66 37.61 54.88 19.38 37.09 55.79 18.77 36.03 2 0 -5.72-999 ?-999 ?-999 ? CL CL A 172s mSER^A 30 53.89 21.28 35.96 53.47 20.53 35.45 52.33 22.86 34.88 51.85 21.95 34.16 53.61 22.67 35.69 54.76 23.33 34.93 2 0 -5.21-999 ?-999 ?-999 ? CL CL A 172s mGLU^A 31 51.78 24.05 35.02 52.23 24.61 35.72 50.70 25.95 33.94 51.06 26.74 34.82 50.63 24.47 34.23 49.34 24.15 34.95 2 0 7.91-999 ?-999 ?-999 ? CL CL A 172 mASP^A 32 50.37 26.32 32.72 50.10 25.56 32.13 49.44 27.97 31.20 49.10 27.07 30.48 50.42 27.72 32.30 51.83 28.16 31.83 2 0 9.60-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 33 49.01 29.23 31.08 49.32 29.84 31.81 48.89 30.82 29.32 49.07 31.87 29.94 48.17 29.66 29.97 46.75 30.10 30.46 3 0 12.90-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 34 49.30 30.62 28.06 48.90 29.81 27.64 49.79 31.82 25.91 49.39 30.94 25.17 50.24 31.50 27.35 51.63 30.81 27.25 2 0 13.59-999 ?-999 ?-999 ? CL CL A 172 mPRO.A 35 49.86 33.10 25.50 50.18 33.76 26.18 50.47 33.06 23.08 51.65 32.97 23.35 49.47 33.47 24.14 49.40 35.01 24.22 3 0 16.90-999 ?-999 ?-999 ? CL CL A 172 mTHR.A 36 49.97 32.81 21.87 48.99 32.64 21.84 51.23 34.28 20.42 50.47 35.21 20.65 50.85 32.81 20.70 50.24 32.10 19.43 2 0 17.93-999 ?-999 ?-999 ? CL CL A 172 mARG^A 37 52.47 34.45 19.98 52.97 33.59 19.87 53.53 35.92 18.25 54.02 34.98 17.59 53.04 35.77 19.69 54.17 36.07 20.68 2 0 19.86-999 ?-999 ?-999 ? CL CL A 172 mMETA 38 53.41 37.15 17.78 53.07 37.79 18.48 55.18 37.31 16.07 56.08 37.59 16.85 53.72 37.53 16.40 53.35 39.00 16.13 2 0 23.21-999 ?-999 ?-999 ? CL CL A 172 mILE^A 39 55.41 36.74 14.90 54.59 36.39 14.45 57.07 37.97 13.56 56.12 38.71 13.18 56.78 36.67 14.34 57.01 35.43 13.44 3 0 23.83-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 40 58.36 38.28 13.31 59.03 37.59 13.59 58.00 39.86 11.34 57.63 41.01 11.10 58.69 39.57 12.67 60.22 39.49 12.52 3 0 26.96-999 ?-999 ?-999 ? CL CL A 172 mSER^A 41 57.76 38.84 10.54 58.05 37.96 10.94 55.69 39.48 9.24 55.18 40.12 8.30 57.15 39.00 9.19 57.19 37.68 8.42 2 0 29.33-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 42 55.06 39.20 10.39 55.65 38.79 11.08 52.69 38.48 9.93 51.51 38.69 9.90 53.64 39.47 10.59-999.99-999.99-999.99 1 0 28.82-999 ?-999 ?-999 ? CL CL A 172 mASP^A 43 53.22 37.39 9.42 54.21 37.35 9.54 51.72 35.35 9.66 50.70 34.78 9.29 52.41 36.36 8.74 53.25 35.62 7.71 2 0 28.79-999 ?-999 ?-999 ? CL CL A 172 mALA^A 44 52.32 35.16 10.83 53.08 35.79 10.97 52.24 34.54 13.24 53.10 35.39 13.49 51.91 34.12 11.80 52.56 32.72 11.48 2 0 25.21-999 ?-999 ?-999 ? CL CL A 172 mSER^A 45 51.46 33.98 14.16 50.74 33.42 13.77 51.84 32.76 16.16 51.07 31.85 15.86 51.65 34.18 15.60 50.42 34.88 16.13 2 0 22.22-999 ?-999 ?-999 ? CL CL A 172 mPHE^A 46 52.91 32.54 16.91 53.41 33.37 17.16 53.58 30.97 18.81 53.83 31.92 19.55 53.28 31.17 17.32 54.45 30.66 16.46 3 0 18.81-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 47 53.52 29.69 19.23 53.17 29.04 18.55 54.60 27.95 20.58 53.96 26.96 20.21 53.94 29.28 20.57 52.74 29.26 21.54 3 0 15.01-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 48 55.86 27.92 21.02 56.28 28.82 21.11 55.95 26.03 22.60 55.76 26.70 23.61 56.55 26.64 21.35 58.05 26.89 21.55 3 0 12.65-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 49 55.64 24.74 22.54 55.87 24.29 21.68 55.98 23.13 24.39 56.07 23.17 25.60 55.02 24.08 23.67 53.70 23.39 23.23 3 0 10.02-999 ?-999 ?-999 ? CL CL A 172 mTRP^A 50 56.69 22.32 23.62 56.50 22.45 22.65 58.62 20.91 23.06 58.33 21.02 21.86 57.64 21.34 24.15 56.90 20.08 24.72 3 0 8.85-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 51 59.74 20.39 23.54 59.80 20.49 24.53 61.40 18.61 23.50 61.46 18.62 24.72 60.78 19.75 22.74 61.92 20.70 22.38 2 0 10.82-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 52 61.91 17.62 22.77 61.63 17.66 21.81 64.11 16.64 22.61 64.12 16.86 21.39 62.79 16.59 23.36 62.12 15.19 23.30 2 0 11.96-999 ?-999 ?-999 ? CL CL A 172 mALA^A 53 65.22 16.47 23.33 65.06 16.22 24.28 66.80 15.49 21.74 67.48 15.66 20.75 66.55 16.63 22.72 67.68 16.71 23.79 2 0 14.34-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 54 66.18 14.35 22.04 65.61 14.41 22.86 64.97 12.48 21.02 63.99 12.76 21.74 66.32 13.13 21.24 67.22 12.10 21.94 2 0 16.82-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 55 64.93 11.64 19.99 65.65 11.78 19.31 64.66 9.25 19.66 65.54 9.19 18.78 63.92 10.60 19.87 62.87 10.90 18.73 3 0 18.26-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 56 64.36 8.22 20.49 64.86 7.39 20.24 63.76 9.33 22.65 64.89 9.78 22.78 63.43 8.24 21.63 63.58 6.85 22.25 3 0 18.53-999 ?-999 ?-999 ? CL CL A 172 mALA^A 57 62.71 9.71 23.35 61.88 9.19 23.16 63.28 10.27 25.66 63.68 9.10 25.77 62.76 10.80 24.32 61.41 11.45 24.48 2 0 14.82-999 ?-999 ?-999 ? CL CL A 172 mASP^A 58 63.26 11.14 26.65 62.83 12.01 26.40 62.96 11.37 29.07 62.93 12.57 29.33 63.83 10.83 27.99 65.22 11.45 28.13 2 0 13.43-999 ?-999 ?-999 ? CL CL A 172 mASN^A 59 62.20 10.48 29.71 62.26 9.53 29.42 62.08 11.11 32.09 61.46 11.38 33.14 61.34 10.96 30.78 60.06 10.12 30.92 2 0 11.60-999 ?-999 ?-999 ? CL CL A 172 mASN^A 60 63.39 10.96 32.05 63.72 10.56 31.19 64.93 12.72 33.02 65.62 13.25 33.92 64.26 11.37 33.20 65.28 10.27 33.57 2 0 12.22-999 ?-999 ?-999 ? CL CL A 172 mASP^A 61 64.63 13.33 31.88 64.07 12.77 31.27 64.01 15.67 32.01 62.93 15.75 31.43 65.07 14.69 31.56 65.33 14.84 30.04 2 0 10.18-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 62 64.36 16.39 33.06 65.32 16.26 33.32 63.47 18.70 33.19 62.75 19.59 33.65 63.46 17.29 33.78 63.81 17.30 35.28 2 0 7.17-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 63 64.25 18.90 32.14 64.84 18.12 31.92 62.85 20.58 30.89 62.15 19.75 30.31 64.22 20.19 31.40 65.11 20.15 30.14 2 0 6.65-999 ?-999 ?-999 ? CL CL A 172 mASP^A 64 62.49 21.85 31.07 63.07 22.35 31.71 61.64 22.52 28.87 62.59 23.18 28.45 61.34 22.42 30.36 60.94 23.80 30.91 2 0 4.29-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 65 60.84 21.80 28.09 60.09 21.35 28.57 60.93 22.97 25.93 61.44 23.12 24.82 61.04 21.66 26.68-999.99-999.99-999.99 1 0 7.00-999 ?-999 ?-999 ? CL CL A 172 mARG^A 66 60.31 23.95 26.58 60.02 23.70 27.51 61.34 26.11 26.16 61.54 27.10 25.48 60.07 25.25 25.99 58.84 25.90 26.64 2 0 8.05-999 ?-999 ?-999 ? CL CL A 172 mGLN^A 67 62.23 25.66 27.03 62.02 24.75 27.39 64.67 25.66 27.17 65.65 25.86 27.86 63.40 26.43 27.40 63.34 26.83 28.88 2 0 9.03-999 ?-999 ?-999 ? CL CL A 172 mARG^A 68 64.65 24.73 26.25 63.77 24.66 25.77 66.76 24.58 25.02 66.36 25.14 23.99 65.80 23.89 25.97 65.31 22.55 25.39 2 0 10.69-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 69 68.03 24.55 25.40 68.16 24.18 26.32 69.10 24.30 23.21 68.78 23.12 23.10 69.13 25.01 24.54 70.49 24.78 25.21 2 0 14.33-999 ?-999 ?-999 ? CL CL A 172 mALA^A 70 69.46 25.05 22.19 69.67 25.99 22.45 70.56 23.38 20.74 71.67 23.49 21.28 69.55 24.52 20.83 69.93 25.66 19.85 2 0 16.99-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 71 70.14 22.30 20.07 69.20 22.38 19.75 71.81 21.18 18.58 71.99 22.25 17.96 70.97 21.11 19.84-999.99-999.99-999.99 1 0 18.49-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 72 72.33 20.02 18.19 72.11 19.26 18.79 72.31 19.62 15.74 72.07 20.49 14.90 73.17 19.92 16.97 74.24 18.84 17.09 3 0 22.14-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 73 71.90 18.37 15.62 72.27 17.75 16.32 69.86 18.95 14.28 68.92 19.09 15.04 71.00 17.96 14.55 70.32 16.58 14.83 2 0 22.89-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 74 69.95 19.64 13.17 70.84 19.59 12.70 67.57 19.46 12.72 67.60 18.38 12.14 68.79 20.39 12.70 69.03 20.91 11.29 3 0 23.02-999 ?-999 ?-999 ? CL CL A 172 mASP^A 75 66.51 19.90 13.40 66.69 20.79 13.82 65.36 17.81 14.23 64.47 16.93 14.12 65.22 19.16 13.51 64.57 18.95 12.14 2 0 20.93-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 76 66.47 17.69 14.95 67.12 18.44 14.79 65.67 16.48 16.97 65.04 17.47 17.31 66.74 16.58 15.88-999.99-999.99-999.99 1 0 19.91-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 77 65.45 15.29 17.48 66.02 14.56 17.09 63.03 15.36 18.08 62.63 15.06 16.97 64.45 15.09 18.52-999.99-999.99-999.99 1 0 17.21-999 ?-999 ?-999 ? CL CL A 172 mSER^A 78 62.23 15.92 18.99 62.65 16.03 19.89 60.54 17.70 19.14 61.16 18.25 20.05 60.86 16.32 18.67 59.80 15.32 19.20 2 0 15.60-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 79 59.54 18.24 18.47 59.18 17.62 17.78 57.50 19.62 18.64 56.91 19.05 17.71 59.03 19.62 18.72 59.56 20.65 17.68 3 0 14.47-999 ?-999 ?-999 ? CL CL A 172 mILE^A 80 56.85 20.23 19.60 57.40 20.43 20.42 55.28 22.07 19.61 55.71 22.64 20.60 55.42 20.57 19.43 54.44 19.76 20.36 3 0 13.83-999 ?-999 ?-999 ? CL CL A 172 mARG^A 81 54.71 22.70 18.58 54.53 22.13 17.79 53.02 24.39 18.05 52.49 23.58 17.25 54.38 24.13 18.65 55.49 24.96 17.95 2 0 14.94-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 82 52.45 25.53 18.44 52.96 26.02 19.15 51.49 27.25 16.99 52.19 28.21 17.36 51.21 26.04 17.91 50.22 26.41 19.05 3 0 17.04-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 83 50.96 27.16 15.78 50.45 26.31 15.66 49.78 28.75 14.30 48.90 27.99 13.87 51.14 28.23 14.74 51.99 27.78 13.50 3 0 20.49-999 ?-999 ?-999 ? CL CL A 172 mASP^A 84 49.61 30.06 14.45 50.38 30.51 14.90 48.73 31.49 12.73 49.43 32.50 12.76 48.39 30.75 13.99 47.88 31.75 15.01 2 0 23.06-999 ?-999 ?-999 ? CL CL A 172 mMETA 85 48.23 30.99 11.61 47.69 30.16 11.73 47.38 32.63 10.07 46.19 32.31 10.07 48.49 31.63 10.32 48.61 30.63 9.18 2 0 26.44-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 86 47.81 33.86 9.86 48.81 33.90 9.76 46.21 35.13 8.43 46.69 34.59 7.43 46.92 35.04 9.77 47.68 36.34 10.10 3 0 28.89-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 87 45.03 35.78 8.40 44.75 36.23 9.25 45.02 36.46 6.00 45.63 37.49 6.20 44.26 35.79 7.14 42.99 36.58 7.49 3 0 32.40-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 88 44.97 35.85 4.82 44.43 35.01 4.82 47.16 36.24 3.64 47.87 36.85 2.85 45.65 36.38 3.65-999.99-999.99-999.99 1 0 34.97-999 ?-999 ?-999 ? CL CL A 172 mLYS^A 89 47.67 35.45 4.57 46.98 35.01 5.15 49.54 33.86 4.37 48.74 32.90 4.40 49.12 35.26 4.73 49.56 35.54 6.18 2 0 32.50-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 90 50.81 33.74 4.05 51.31 34.61 4.01 52.82 32.31 4.35 53.52 33.29 4.53 51.41 32.44 3.79 51.41 32.16 2.30 2 0 31.73-999 ?-999 ?-999 ? CL CL A 172 mSER^A 91 53.21 31.08 4.59 52.52 30.40 4.34 55.53 30.63 4.00 55.11 30.47 2.87 54.53 30.76 5.15 54.41 29.46 6.01 2 0 29.41-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 92 56.85 30.77 4.28 57.08 31.12 5.18 57.85 28.94 3.00 57.56 28.10 3.83 57.86 30.42 3.32 59.17 30.83 4.01 3 0 30.87-999 ?-999 ?-999 ? CL CL A 172 mMETA 93 58.15 28.64 1.76 58.35 29.43 1.18 59.52 26.67 1.70 60.58 27.21 1.37 58.19 27.28 1.30 58.02 27.26 -0.20 2 0 32.14-999 ?-999 ?-999 ? CL CL A 172 mHIS^A 94 59.45 25.56 2.43 58.52 25.25 2.61 60.34 23.37 3.04 59.19 22.92 3.02 60.63 24.86 2.93 61.06 25.37 4.32 3 0 30.31-999 ?-999 ?-999 ? CL CL A 172 mARG^A 95 61.43 22.64 3.17 62.26 23.19 3.04 62.31 20.99 4.70 63.30 21.65 4.88 61.46 21.21 3.47 62.11 20.46 2.31 2 0 29.71-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 96 61.90 20.06 5.56 61.04 19.63 5.30 62.90 18.21 6.83 62.16 17.41 6.23 62.67 19.71 6.77 61.98 20.19 8.11 2 0 26.70-999 ?-999 ?-999 ? CL CL A 172 mASN^A 97 63.90 17.87 7.62 64.39 18.66 7.99 63.51 15.93 9.13 64.02 15.75 10.26 64.26 16.47 7.92 65.77 16.30 8.05 2 0 26.38-999 ?-999 ?-999 ? CL CL A 172 mSER^A 98 62.25 15.65 8.84 62.03 15.72 7.87 60.01 14.75 9.22 59.72 14.98 8.05 61.27 15.30 9.85 60.91 16.54 10.69 2 0 24.25-999 ?-999 ?-999 ? CL CL A 172 mILE^A 99 59.28 14.02 10.04 59.77 13.68 10.84 57.10 14.61 10.75 57.47 14.70 11.90 57.86 13.76 9.76 57.49 12.23 9.86 3 0 24.58-999 ?-999 ?-999 ? CL CL A 172 mASP^A 100 56.07 15.28 10.26 55.91 15.14 9.29 53.80 15.77 11.09 53.26 15.47 10.08 55.27 16.16 11.08 55.35 17.61 10.63 2 0 22.78-999 ?-999 ?-999 ? CL CL A 172 mTYR^A 101 53.18 15.80 12.24 53.80 15.94 13.01 51.17 17.03 12.64 51.50 17.68 13.63 51.75 15.64 12.38 51.38 14.68 13.52 3 0 22.39-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 102 50.31 17.47 11.75 50.17 16.85 10.98 48.18 18.58 12.16 47.52 17.85 11.43 49.66 18.77 11.93-999.99-999.99-999.99 1 0 22.84-999 ?-999 ?-999 ? CL CL A 172 mILE^A 103 47.66 19.29 13.18 48.32 19.86 13.66 45.60 20.57 13.47 46.01 21.51 14.19 46.24 19.21 13.51 45.97 18.50 14.90 3 0 22.88-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 104 44.60 20.69 12.62 44.36 19.84 12.14 42.94 22.20 13.61 41.89 21.53 13.69 43.92 21.99 12.45 43.26 22.15 11.05 3 0 24.87-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 105 43.23 23.18 14.48 44.00 23.77 14.24 41.24 24.24 15.47 40.14 24.09 16.06 42.43 23.33 15.70 43.28 23.85 16.88 3 0 23.29-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 106 41.49 25.22 14.64 42.39 25.12 14.22 40.79 26.88 12.98 41.92 27.14 12.59 40.55 26.32 14.37 40.73 27.44 15.40 2 0 25.88-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 107 39.72 27.09 12.23 38.85 26.86 12.68 40.18 26.50 9.90 40.08 25.32 10.17 39.80 27.59 10.89-999.99-999.99-999.99 1 0 29.17-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 108 40.58 26.95 8.72 40.48 27.94 8.60 42.27 26.70 6.97 42.48 27.92 6.96 41.11 26.08 7.70 40.05 25.61 6.73 2 0 30.68-999 ?-999 ?-999 ? CL CL A 172 mILE^A 109 43.00 25.80 6.36 42.56 24.90 6.34 44.53 25.40 4.40 44.05 24.29 4.14 44.32 26.07 5.78 45.46 25.62 6.73 3 0 30.72-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 110 45.23 26.12 3.54 45.44 27.04 3.88 47.10 25.11 2.34 48.03 25.85 2.66 45.67 25.62 2.24 45.63 26.74 1.21 2 0 33.32-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 111 47.27 23.83 2.08 46.41 23.34 1.93 49.02 23.16 0.56 48.38 22.48 -0.25 48.60 23.24 2.00 48.59 21.85 2.62 3 0 32.39-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 112 50.14 23.81 0.27 50.52 24.31 1.05 52.08 23.04 -1.04 52.95 23.34 -0.20 50.74 23.77 -1.07 50.93 25.18 -1.62 2 0 34.85-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 113 52.21 22.11 -1.99 51.41 22.03 -2.57 54.17 21.75 -3.39 54.20 22.92 -3.68 53.42 21.30 -2.15 53.08 19.83 -2.20 3 0 35.42-999 ?-999 ?-999 ? CL CL A 172 mASP^A 114 54.75 20.81 -4.14 54.58 19.87 -3.84 54.66 21.52 -6.50 53.55 21.00 -6.66 55.57 21.18 -5.32 56.63 20.10 -5.72 2 0 38.37-999 ?-999 ?-999 ? CL CL A 172 mASP^A 115 55.19 22.37 -7.36 56.00 22.85 -7.03 53.15 23.00 -8.67 52.39 22.61 -9.55 54.61 22.59 -8.69 54.81 21.33 -9.56 2 0 41.80-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 116 52.78 23.76 -7.64 53.50 23.89 -6.96 50.41 23.44 -6.94 49.26 23.82 -6.81 51.47 24.37 -7.53-999.99-999.99-999.99 1 0 41.10-999 ?-999 ?-999 ? CL CL A 172 mALA^A 117 50.78 22.20 -6.61 51.74 21.99 -6.79 49.33 21.79 -4.67 50.13 22.18 -3.83 49.81 21.26 -6.03 50.40 19.85 -5.88 2 0 39.85-999 ?-999 ?-999 ? CL CL A 172 mLYS^A 118 48.04 21.87 -4.48 47.47 21.63 -5.27 46.13 21.79 -2.90 45.39 21.50 -3.77 47.53 22.27 -3.21 47.61 23.76 -3.03 2 0 37.66-999 ?-999 ?-999 ? CL CL A 172 mARG^A 119 45.81 21.75 -1.64 46.59 22.01 -1.07 44.24 21.98 0.25 45.17 22.38 0.93 44.48 21.36 -1.10 44.35 19.87 -0.81 2 0 36.65-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 120 42.96 21.99 0.60 42.34 21.57 -0.07 42.35 21.50 2.91 41.82 20.42 2.67 42.51 22.57 1.84 41.21 23.35 1.65 2 0 34.77-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 121 42.89 21.81 4.09 43.43 22.64 4.10 41.76 21.74 6.20 42.06 22.82 6.69 42.68 20.98 5.27 43.96 20.61 6.02 3 0 31.66-999 ?-999 ?-999 ? CL CL A 172 mARG^A 122 40.60 21.14 6.39 40.52 20.24 5.97 39.78 21.58 8.66 40.66 20.84 9.11 39.55 21.75 7.16 38.19 21.15 6.74 2 0 31.72-999 ?-999 ?-999 ? CL CL A 172 mGLN^A 123 39.00 22.33 9.40 38.38 22.91 8.88 38.88 20.85 11.33 38.04 20.11 10.82 39.07 22.28 10.86 38.06 23.24 11.49 2 0 29.10-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 124 39.73 20.43 12.27 40.36 21.13 12.59 40.52 18.08 11.97 40.70 16.93 12.36 39.74 19.07 12.78-999.99-999.99-999.99 1 0 27.35-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 125 41.01 18.55 10.82 40.77 19.50 10.63 43.26 17.55 10.37 43.84 18.38 11.10 41.81 17.75 9.91-999.99-999.99-999.99 1 0 28.46-999 ?-999 ?-999 ? CL CL A 172 mILE^A 126 43.83 16.44 9.91 43.22 15.89 9.34 46.08 15.88 8.99 45.71 15.16 8.05 45.22 16.08 10.23 45.29 14.82 11.13 3 0 26.70-999 ?-999 ?-999 ? CL CL A 172 mILE^A 127 47.26 16.50 9.04 47.39 17.07 9.85 49.42 15.48 8.49 49.94 15.67 9.59 48.26 16.36 8.00 48.86 17.70 7.53 3 0 27.35-999 ?-999 ?-999 ? CL CL A 172 mVAL^A 128 49.78 14.51 7.66 49.13 14.38 6.91 52.02 14.19 6.80 51.92 13.83 5.62 51.01 13.72 7.84 50.72 12.20 7.73 3 0 27.31-999 ?-999 ?-999 ? CL CL A 172 mGLN^A 129 52.97 15.01 7.23 52.96 15.14 8.22 55.19 14.83 6.31 55.91 14.81 7.23 53.92 15.65 6.34 54.19 17.12 6.76 2 0 27.64-999 ?-999 ?-999 ? CL CL A 172 mARG^A 130 55.42 14.14 5.22 54.80 14.38 4.47 57.77 13.66 4.44 58.29 13.10 3.49 56.49 13.12 5.12 55.94 11.85 4.46 2 0 29.23-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 131 58.26 14.74 5.03 57.64 15.09 5.74 59.53 16.11 3.37 60.51 16.29 2.65 59.58 15.38 4.69-999.99-999.99-999.99 1 0 29.05-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 132 58.33 16.55 3.07 57.66 16.34 3.78 58.16 18.77 1.84 57.74 19.47 2.79 58.03 17.26 1.82 56.62 16.88 1.37 2 0 31.49-999 ?-999 ?-999 ? CL CL A 172 mASN^A 133 58.71 19.27 0.74 59.17 18.59 0.17 57.17 21.19 0.45 56.28 20.57 -0.16 58.63 20.71 0.43 59.28 21.00 -0.94 2 0 32.57-999 ?-999 ?-999 ? CL CL A 172 mHIS^A 134 56.92 22.23 1.22 57.74 22.58 1.66 55.51 24.23 1.90 56.46 24.74 2.51 55.55 22.79 1.38 54.75 21.94 2.39 3 0 31.69-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 135 54.34 24.84 1.73 53.74 24.39 1.07 52.54 25.97 2.95 51.73 25.18 2.44 53.99 26.08 2.46 54.19 27.34 1.57 3 0 31.06-999 ?-999 ?-999 ? CL CL A 172 mTRP^A 136 52.22 26.78 3.94 53.02 27.27 4.30 50.32 28.32 4.10 50.99 29.32 4.30 50.86 26.93 4.46 50.82 26.77 5.98 3 0 29.82-999 ?-999 ?-999 ? CL CL A 172 mARG^A 137 49.11 28.34 3.57 48.70 27.43 3.51 47.03 29.67 3.67 46.25 28.75 3.55 48.43 29.58 3.13 48.41 29.69 1.59 2 0 32.27-999 ?-999 ?-999 ? CL CL A 172 mASN^A 138 46.75 30.80 4.33 47.54 31.40 4.46 44.73 32.02 3.84 45.10 33.18 3.71 45.41 31.11 4.83 45.48 31.80 6.19 2 0 32.19-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 139 43.78 31.45 3.11 43.57 30.50 3.35 41.72 32.62 2.56 40.87 33.09 1.81 43.10 32.17 2.04 42.92 31.27 0.81 2 0 35.84-999 ?-999 ?-999 ? CL CL A 172 mTHR^A 140 41.51 32.44 3.85 42.27 31.98 4.31 40.43 34.25 5.22 41.50 34.85 5.21 40.28 32.88 4.53 39.76 31.87 5.62 2 0 35.26-999 ?-999 ?-999 ? CL CL A 172 mASP^A 141 39.33 34.71 5.81 38.56 34.08 5.71 39.37 35.88 8.04 39.26 36.83 8.78 39.25 36.01 6.54 37.95 36.73 6.18 2 0 35.36-999 ?-999 ?-999 ? CL CL A 172 mLYS^A 142 39.68 34.68 8.49 39.79 33.98 7.78 41.19 33.72 10.13 41.63 33.00 9.23 39.86 34.43 9.90 38.75 33.50 10.41 2 0 31.92-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 143 41.81 33.87 11.34 41.38 34.49 12.00 42.77 31.59 11.63 41.66 31.14 11.83 43.03 33.11 11.59 43.52 33.64 12.98 3 0 28.41-999 ?-999 ?-999 ? CL CL A 172 mCYH^A 144 43.81 30.85 11.33 44.61 31.38 11.04 44.90 28.93 12.37 46.08 29.27 12.20 43.81 29.40 11.42 44.08 28.81 10.03 2 0 26.88-999 ?-999 ?-999 ? CL CL A 172 mARG^A 145 44.50 28.18 13.38 43.51 28.03 13.38 45.70 26.16 14.08 44.79 25.34 13.93 45.42 27.61 14.37 44.88 27.75 15.79 2 0 23.17-999 ?-999 ?-999 ? CL CL A 172 mILE^A 146 46.99 25.84 14.01 47.60 26.62 14.12 48.46 24.07 14.84 49.35 24.82 15.18 47.44 24.48 13.77 48.08 24.29 12.34 3 0 22.06-999 ?-999 ?-999 ? CL CL A 172 mALA^A 147 48.25 22.89 15.39 47.37 22.48 15.15 50.13 21.37 15.44 49.62 20.47 14.72 49.25 22.27 16.29 48.54 21.41 17.39 2 0 18.83-999 ?-999 ?-999 ? CL CL A 172 mPHE^A 148 51.43 21.61 15.54 51.66 22.35 16.17 53.35 20.08 15.72 53.97 20.63 16.63 52.41 20.84 14.80 53.30 21.75 13.93 3 0 19.03-999 ?-999 ?-999 ? CL CL A 172 mILE^A 149 53.47 18.79 15.41 52.83 18.49 14.71 55.48 17.43 15.00 55.15 16.73 14.06 54.45 17.92 16.03 53.79 16.70 16.71 3 0 17.74-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 150 56.74 17.79 15.22 56.89 18.28 16.08 58.73 16.47 14.88 59.26 16.67 15.95 57.78 17.48 14.27 58.54 18.77 13.80 3 0 19.21-999 ?-999 ?-999 ? CL CL A 172 mILE^A 151 58.94 15.38 14.16 58.48 15.38 13.27 60.88 14.01 13.65 60.66 13.83 12.46 59.76 14.27 14.64 58.91 12.98 14.84 3 0 19.91-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 152 62.12 14.10 14.17 62.12 14.40 15.13 63.20 12.61 12.48 62.63 11.58 12.81 63.34 13.79 13.45 64.46 13.50 14.49 2 0 21.78-999 ?-999 ?-999 ? CL CL A 172 mALA^A 153 63.67 12.84 11.24 63.84 13.80 11.05 65.07 12.16 9.39 65.35 13.35 9.20 63.90 11.76 10.27 62.65 11.43 9.41 2 0 25.54-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 154 65.80 11.17 8.88 65.59 10.25 9.21 66.27 12.22 6.67 65.06 12.17 6.34 66.83 11.50 7.90 67.42 10.13 7.52 3 0 28.53-999 ?-999 ?-999 ? CL CL A 172 mALA^A 155 67.18 12.85 5.98 68.08 12.91 6.42 66.27 12.35 3.83 66.65 11.17 3.87 66.88 13.41 4.68 68.16 14.00 4.01 2 0 30.83-999 ?-999 ?-999 ? CL CL A 172 mTYR^A 156 65.30 12.81 3.06 65.09 13.78 3.21 65.61 11.69 1.00 66.35 12.56 0.51 64.61 12.01 2.10 63.36 12.72 1.52 3 0 33.07-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 157 65.60 10.42 0.62 64.95 9.87 1.15 65.67 9.65 -1.76 64.76 8.82 -1.87 66.45 9.88 -0.45 67.16 8.59 -0.01 3 0 36.50-999 ?-999 ?-999 ? CL CL A 172 mHIS^A 158 66.07 10.42 -2.77 66.71 11.13 -2.48 66.71 9.63 -5.01 67.76 10.23 -5.18 65.60 10.23 -4.14 65.18 11.57 -4.72 3 0 39.63-999 ?-999 ?-999 ? CL CL A 172 mASN^A 159 66.41 8.46 -5.55 65.45 8.21 -5.42 68.63 7.54 -5.44 69.74 7.81 -5.92 67.37 7.63 -6.28 67.71 8.25 -7.64 2 0 42.79-999 ?-999 ?-999 ? CL CL A 172 mGLY^A 160 68.42 7.32 -4.14 67.45 7.33 -3.90 70.31 8.31 -2.82 71.34 8.20 -2.16 69.50 7.09 -3.19-999.99-999.99-999.99 1 0 40.72-999 ?-999 ?-999 ? CL CL A 172 mGLN^A 161 69.85 9.47 -3.23 69.00 9.42 -3.77 69.58 11.75 -2.37 68.40 11.73 -2.69 70.54 10.72 -2.91 71.18 11.34 -4.15 2 0 39.61-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 162 70.09 12.69 -1.57 71.05 12.52 -1.32 68.77 14.65 -2.25 69.34 14.64 -3.34 69.32 13.83 -1.09 70.36 14.66 -0.33 3 0 36.78-999 ?-999 ?-999 ? CL CL A 172 mLEU^A 163 67.65 15.32 -2.01 67.23 15.13 -1.13 67.89 17.62 -2.99 68.36 18.09 -1.96 67.13 16.26 -3.00 65.66 16.57 -2.75 3 0 37.53-999 ?-999 ?-999 ? CL CL A 172 mPRO^A 164 67.94 18.27 -4.15 67.75 17.66 -4.91 67.42 20.64 -3.43 66.22 20.46 -3.26 68.23 19.71 -4.32 67.77 19.96 -5.74 3 0 38.74-999 ?-999 ?-999 ? CL CL A 172 mGLU^A 165 68.06 21.68 -2.90 69.05 21.64 -3.00 67.50 24.08 -3.02 67.29 24.12 -4.24 67.32 22.77 -2.24 67.76 22.94 -0.77 2 0 36.44-999 ?-999 ?-999 ? CL CL A 172