HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-MAR-09 3GQS COMPND ADENYLATE CYCLASE-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: UNP RESIDUES 380-485; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CHLAMYDIA TRACHOMATIS; SOURCE 3 ORGANISM_TAXID: 272561; SOURCE 4 STRAIN: D/UW-3/CX; SOURCE 5 GENE: CT664, CT_664; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21-GOLD(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: P15TV LIC AUTHOR K.A.MAJOREK,M.CYMBOROWSKI,M.CHRUSZCZ,E.EVDOKIMOVA,O.EGOROVA,R.DI LEO, AUTHOR 2 M.D.ZIMMERMAN,A.SAVCHENKO,A.JOACHIMIAK,A.M.EDWARDS,W.MINOR,MIDWEST AUTHOR 3 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET PO4 A 107 5 SITE 1 AC1 8 SER A 46 ARG A 47 HOH A 145 HOH A 146 mSER.A 3 49.15 56.40 38.88 50.15 56.40 38.87 47.03 55.15 39.59 47.65 54.10 39.67 47.64 56.39 38.89 47.09 56.56 37.47 2 0 32.50-999 ?-999 ?-999 ? O1 PO4 A 107 mARG^A 4 45.80 55.29 40.04 45.35 56.10 39.67 43.94 53.62 40.39 42.92 54.22 40.10 45.14 54.36 41.00 44.68 55.21 42.18 2 0 29.98-999 ?-999 ?-999 ? O4 PO4 A 107 mPHE^A 5 44.07 52.31 40.21 44.96 51.95 40.50 42.17 50.80 40.70 42.71 50.32 41.68 42.99 51.49 39.63 43.51 50.36 38.73 3 0 26.50-999 ?-999 ?-999 ? O4 PO4 A 107 mLEU^A 6 40.87 50.68 40.44 40.59 51.14 39.60 39.07 49.06 40.49 38.65 49.44 39.42 39.97 49.94 41.33 39.15 50.89 42.24 3 0 24.52-999 ?-999 ?-999 ? O4 PO4 A 107 mLEU^A 7 38.76 47.88 40.98 39.20 47.64 41.85 36.51 47.23 40.96 36.38 47.05 42.16 37.87 47.01 40.29 38.33 45.54 40.37 3 0 21.24-999 ?-999 ?-999 ? O4 PO4 A 107 mLYS^A 8 35.51 47.67 40.22 35.75 47.93 39.29 33.21 46.70 40.23 33.08 46.63 39.02 34.17 47.72 40.86 33.58 49.13 40.97 2 0 21.86-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^A 9 32.59 45.91 41.05 32.93 45.99 41.99 30.17 45.75 40.43 29.71 46.40 41.36 31.51 44.99 40.61 31.30 43.91 41.60 3 0 19.36-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^A 10 29.58 45.63 39.24 30.04 44.96 38.66 27.08 45.63 39.06 26.04 46.28 39.26 28.39 46.37 38.81 28.46 46.70 37.31 3 0 21.02-999 ?-999 ?-999 ? O2 PO4 A 107 mALA^A 11 27.13 44.29 39.06 28.06 43.93 39.04 26.28 42.00 38.83 27.46 41.74 38.63 25.91 43.44 39.07 24.84 43.92 38.00 2 0 19.25-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.A 13 24.13 39.75 41.66 23.24 40.17 41.48 26.04 39.65 43.26 25.46 39.41 44.33 25.43 39.15 41.92 26.36 39.42 40.72 2 0 16.63-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.A 14 27.20 40.32 43.20 27.55 40.38 42.26 28.02 42.44 44.20 29.04 43.02 44.59 27.89 40.91 44.36 29.29 40.30 44.51 2 0 17.93-999 ?-999 ?-999 ? O2 PO4 A 107 mILE.A 15 26.98 43.07 43.65 26.22 42.44 43.46 27.49 45.47 44.43 27.17 45.31 45.60 26.94 44.53 43.33 25.52 44.98 42.95 3 0 20.89-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.A 16 28.29 46.45 44.04 28.47 46.46 43.06 30.34 47.21 45.26 31.11 48.20 45.30 28.84 47.42 45.00-999.99-999.99-999.99 1 0 23.50-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.A 17 30.76 45.94 45.39 30.06 45.26 45.19 33.18 46.49 45.05 33.06 46.66 43.84 32.14 45.61 45.80 32.42 44.12 45.59 2 0 21.50-999 ?-999 ?-999 ? O4 PO4 A 107 mGLU^A 18 34.16 47.04 45.76 34.06 46.89 46.75 36.65 47.56 45.78 36.79 47.68 46.97 35.27 47.79 45.12 34.92 49.26 45.06 2 0 22.98-999 ?-999 ?-999 ? O4 PO4 A 107 mPHE^A 19 37.63 47.23 44.94 37.37 47.32 43.98 40.10 47.45 44.65 40.15 47.44 43.43 38.95 46.76 45.39 39.06 45.26 45.17 3 0 22.28-999 ?-999 ?-999 ? O4 PO4 A 107 mHIS^A 20 41.01 48.06 45.39 40.80 48.03 46.37 43.12 47.63 44.30 43.44 46.71 44.99 42.21 48.71 44.83 42.91 49.51 45.90 3 0 24.56-999 ?-999 ?-999 ? O4 PO4 A 107 mLEU^A 21 43.42 47.73 43.03 43.01 48.52 42.58 45.65 47.46 42.20 45.80 48.47 41.51 44.28 46.76 42.35 43.69 46.36 40.99 3 0 22.81-999 ?-999 ?-999 ? O4 PO4 A 107 mASP.A 22 46.63 46.90 42.87 46.36 46.00 43.22 48.80 47.48 41.79 48.70 46.49 41.05 47.99 47.56 43.05 48.76 46.91 44.20 2 0 25.23-999 ?-999 ?-999 ? O4 PO4 A 107 mSER.A 23 49.63 48.48 41.54 49.63 49.21 42.22 51.56 47.37 40.54 52.15 47.21 41.63 50.48 48.45 40.35 51.06 49.84 40.03 2 0 26.83-999 ?-999 ?-999 ? O1 PO4 A 107 mGLY.A 24 51.82 46.62 39.48 51.33 46.90 38.65 52.17 44.21 40.20 52.88 43.26 40.52 52.77 45.47 39.57-999.99-999.99-999.99 1 0 25.64-999 ?-999 ?-999 ? O1 PO4 A 107 mLYS.A 25 50.86 44.17 40.40 50.35 44.99 40.12 49.29 42.31 40.07 48.78 42.92 39.15 50.26 42.96 40.99 49.65 43.25 42.36 2 0 22.40-999 ?-999 ?-999 ? O4 PO4 A 107 mTHR^A 26 49.05 41.04 40.36 49.54 40.74 41.17 47.05 39.69 40.52 47.32 39.31 41.65 48.17 40.16 39.59 48.93 38.92 39.13 2 0 18.74-999 ?-999 ?-999 ? O1 PO4 A 107 mTYR^A 27 45.81 39.67 40.03 45.74 39.93 39.07 43.79 38.28 40.11 43.45 38.45 38.99 44.67 39.28 40.85 43.80 40.51 41.20 3 0 16.16-999 ?-999 ?-999 ? O4 PO4 A 107 mILE^A 28 43.44 37.23 40.77 43.78 37.21 41.71 41.17 36.44 40.60 40.92 36.62 41.76 42.61 36.20 40.16 43.06 34.84 40.63 3 0 12.39-999 ?-999 ?-999 ? O4 PO4 A 107 mVAL^A 29 40.27 36.46 39.65 40.65 36.32 38.73 38.16 35.28 39.77 38.29 34.67 38.76 38.84 36.66 39.94 38.20 37.74 39.03 3 0 11.24-999 ?-999 ?-999 ? O4 PO4 A 107 mGLY^A 30 37.48 34.81 40.78 37.50 35.37 41.60 35.76 33.34 41.76 35.58 34.22 42.60 36.76 33.55 40.65-999.99-999.99-999.99 1 0 8.08-999 ?-999 ?-999 ? O4 PO4 A 107 mSER.A 31 35.15 32.16 41.78 35.44 31.55 41.04 34.69 30.99 43.97 34.00 30.91 44.99 34.14 31.79 42.78 33.00 30.99 42.13 2 0 7.81-999 ?-999 ?-999 ? O4 PO4 A 107 mASP.A 32 35.90 30.42 43.84 36.32 30.58 42.95 37.58 30.47 45.74 38.61 30.85 45.20 36.54 29.63 44.93 37.21 28.41 44.31 2 0 7.95-999 ?-999 ?-999 ? O4 PO4 A 107 mPRO.A 33 37.30 30.74 47.02 36.47 30.32 47.39 39.50 30.97 48.12 40.36 31.71 48.55 38.12 31.55 47.81 37.33 31.66 49.13 3 0 11.59-999 ?-999 ?-999 ? O4 PO4 A 107 mGLN.A 34 39.67 29.67 47.93 38.82 29.19 47.68 41.91 29.20 46.86 43.08 28.81 46.93 41.00 29.02 48.06 40.86 27.53 48.38 2 0 11.76-999 ?-999 ?-999 ? O4 PO4 A 107 mVAL.A 35 41.39 29.73 45.75 40.41 29.93 45.81 42.10 31.42 43.99 43.00 31.87 43.27 42.22 29.99 44.55 41.95 28.95 43.41 3 0 9.98-999 ?-999 ?-999 ? O4 PO4 A 107 mALA.A 36 41.01 32.13 44.33 40.38 31.67 44.95 41.14 34.51 44.87 41.03 34.28 46.06 40.77 33.47 43.83 39.27 33.65 43.34 2 0 10.69-999 ?-999 ?-999 ? O4 PO4 A 107 mASP.A 37 41.60 35.67 44.37 41.77 35.63 43.39 40.57 37.80 45.33 40.36 38.42 46.36 41.82 36.88 45.22 42.97 37.69 44.65 2 0 14.37-999 ?-999 ?-999 ? O4 PO4 A 107 mILE^A 38 39.79 37.88 44.26 40.18 37.40 43.47 37.42 37.51 44.10 37.31 36.87 43.05 38.48 38.62 44.27 38.40 39.71 43.18 3 0 14.37-999 ?-999 ?-999 ? O4 PO4 A 107 mVAL^A 39 36.74 37.19 45.19 36.90 37.79 45.98 34.42 36.52 44.96 33.85 37.28 45.76 35.86 36.04 45.20 35.99 35.22 46.47 3 0 12.43-999 ?-999 ?-999 ? O4 PO4 A 107 mLEU.A 40 33.84 36.03 43.88 34.46 35.46 43.35 31.59 35.03 43.57 31.90 34.03 42.90 32.43 36.32 43.50 32.35 36.88 42.08 3 0 12.28-999 ?-999 ?-999 ? O4 PO4 A 107 mSER.A 41 30.54 35.05 44.36 30.33 35.97 44.70 28.82 33.27 43.60 28.17 32.28 43.81 29.79 33.81 44.69 29.03 34.00 46.01 2 0 12.07-999 ?-999 ?-999 ? O4 PO4 A 107 mASP.A 42 28.80 33.87 42.43 29.46 34.62 42.37 28.30 32.16 40.68 29.42 31.97 40.20 27.91 33.49 41.33 27.88 34.64 40.33 2 0 10.94-999 ?-999 ?-999 ? O2 PO4 A 107 mMET.A 43 27.34 31.25 40.64 26.50 31.58 41.08 28.07 29.86 38.64 28.63 28.85 38.25 27.46 29.91 40.05 26.07 29.25 39.99 2 0 8.71-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.A 44 27.96 30.95 37.88 27.54 31.72 38.37 29.86 31.50 36.33 30.37 31.72 35.22 28.40 31.01 36.47 27.47 31.91 35.65 2 0 7.53-999 ?-999 ?-999 ? O2 PO4 A 107 mILE.A 45 30.49 31.71 37.49 29.89 31.58 38.28 32.78 30.83 37.97 32.60 30.15 38.99 31.90 32.08 37.59 32.09 33.30 38.55 3 0 6.38-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.A 46 33.75 30.56 37.12 33.74 31.14 36.30 35.45 29.70 38.71 35.55 30.81 39.23 34.71 29.50 37.37 35.66 29.39 36.19 2 0 -3.40-999 ?-999 ?-999 ? O2 PO4 A 107s mARG.A 47 35.92 28.60 39.28 35.74 27.77 38.75 37.75 29.67 40.49 37.91 30.51 41.37 36.62 28.61 40.56 37.19 27.26 40.87 2 0 -3.81-999 ?-999 ?-999 ? O4 PO4 A 107s mGLN.A 48 38.45 29.63 39.39 38.32 28.78 38.87 39.09 31.00 37.50 39.22 30.17 36.65 39.32 30.73 38.97 40.81 30.42 39.28 2 0 5.90-999 ?-999 ?-999 ? O4 PO4 A 107 mHIS.A 49 38.72 32.23 37.22 38.92 32.91 37.93 38.96 33.42 35.06 39.08 33.17 33.86 38.10 32.54 35.98 36.79 33.26 36.31 3 0 6.71-999 ?-999 ?-999 ? O1 PO4 A 107 mALA^A 50 39.47 34.48 35.64 39.36 34.47 36.64 41.26 36.04 35.82 41.17 35.98 37.02 40.14 35.56 34.93 39.18 36.75 34.63 2 0 10.18-999 ?-999 ?-999 ? O1 PO4 A 107 mLYS^A 51 42.30 36.56 35.19 42.24 36.54 34.19 43.67 38.51 35.42 43.60 38.76 34.25 43.42 37.11 35.90 44.67 36.27 35.67 2 0 13.03-999 ?-999 ?-999 ? O1 PO4 A 107 mILE^A 52 43.89 39.42 36.35 43.92 39.05 37.28 45.47 41.23 36.47 45.82 41.12 37.62 44.08 40.83 36.02 42.99 41.75 36.69 3 0 16.60-999 ?-999 ?-999 ? O1 PO4 A 107 mILE^A 53 46.28 41.63 35.51 45.83 41.70 34.62 47.86 43.43 35.58 47.66 43.99 34.52 47.67 41.95 35.74 48.58 41.19 34.76 3 0 19.40-999 ?-999 ?-999 ? O1 PO4 A 107 mILE^A 54 48.24 44.08 36.66 48.33 43.53 37.48 49.98 45.68 36.44 50.74 45.32 37.33 48.49 45.52 36.58 47.93 46.31 37.76 3 0 22.87-999 ?-999 ?-999 ? O1 PO4 A 107 mGLY.A 55 50.38 46.17 35.27 49.64 46.35 34.62 52.22 47.61 35.79 51.42 48.33 36.36 51.78 46.41 34.99-999.99-999.99-999.99 1 0 25.41-999 ?-999 ?-999 ? O1 PO4 A 107 mASN.A 56 53.52 47.83 35.83 54.08 47.20 35.30 53.86 50.29 35.95 54.17 51.31 36.58 54.03 48.93 36.61 55.49 48.67 37.00 2 0 28.81-999 ?-999 ?-999 ? O1 PO4 A 107 mASP.A 57 53.34 50.33 34.73 53.02 49.44 34.39 51.85 52.02 33.53 51.67 52.50 32.41 53.25 51.59 33.99 54.22 51.57 32.79 2 0 30.54-999 ?-999 ?-999 ? O1 PO4 A 107 mASN.A 58 50.85 51.87 34.38 51.11 51.44 35.24 48.80 51.49 32.93 47.82 51.95 32.32 49.47 52.32 34.02 49.49 53.79 33.56 2 0 29.31-999 ?-999 ?-999 ? O1 PO4 A 107 mSER.A 59 49.31 50.28 32.69 50.13 50.07 33.22 48.12 48.16 32.42 48.64 47.66 33.41 48.72 49.37 31.71 49.76 48.91 30.73 2 0 26.56-999 ?-999 ?-999 ? O1 PO4 A 107 mVAL^A 60 47.02 47.67 31.87 46.70 48.16 31.06 46.13 45.42 31.40 45.79 45.69 30.27 46.36 46.51 32.43 45.00 46.87 33.09 3 0 22.88-999 ?-999 ?-999 ? O1 PO4 A 107 mLEU^A 61 46.31 44.18 31.83 46.66 44.11 32.76 44.99 42.17 31.65 44.95 42.03 32.87 46.00 43.04 30.97 47.26 42.22 30.67 3 0 19.93-999 ?-999 ?-999 ? O1 PO4 A 107 mILE^A 62 44.13 41.57 30.87 44.19 41.83 29.90 43.39 39.34 30.61 43.75 39.36 29.45 43.21 40.61 31.41 41.75 41.07 31.36 3 0 16.49-999 ?-999 ?-999 ? O1 PO4 A 107 mGLU^A 63 43.10 38.25 31.29 42.62 38.41 32.15 42.38 35.96 31.24 41.93 36.00 32.36 43.45 36.94 30.81 44.75 36.59 31.53 2 0 13.67-999 ?-999 ?-999 ? O1 PO4 A 107 mASP^A 64 42.01 35.08 30.34 42.43 35.22 29.45 41.78 32.76 31.19 42.70 32.28 30.58 41.07 34.01 30.65 40.28 33.67 29.40 2 0 10.30-999 ?-999 ?-999 ? O1 PO4 A 107 mLEU.A 65 41.34 32.25 32.33 40.54 32.72 32.70 41.28 29.77 32.72 40.97 29.04 33.64 42.00 31.09 32.98 42.11 31.29 34.49 3 0 7.78-999 ?-999 ?-999 ? O1 PO4 A 107 mGLY.A 66 41.03 29.49 31.46 41.40 30.15 30.82 38.86 28.29 31.68 38.36 27.24 32.04 40.26 28.30 31.08-999.99-999.99-999.99 1 0 6.08-999 ?-999 ?-999 ? O1 PO4 A 107 mSER.A 67 38.24 29.48 31.77 38.76 30.26 31.42 35.87 28.85 31.51 36.00 28.67 30.29 36.91 29.61 32.34 36.49 31.06 32.48 2 0 4.71-999 ?-999 ?-999 ? O1 PO4 A 107 mLYS.A 68 34.82 28.42 32.20 34.88 28.63 33.18 32.98 28.60 30.50 32.78 28.18 29.37 33.69 27.71 31.56 32.71 27.24 32.64 2 0 4.70-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.A 69 32.69 29.84 30.89 33.12 30.05 31.77 32.61 31.92 29.41 32.01 32.76 28.72 31.85 30.81 30.15 30.90 31.49 31.16 2 0 7.75-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.A 70 33.92 31.99 29.62 34.26 31.35 30.31 34.83 34.26 29.57 34.21 34.50 30.60 34.75 32.93 28.88-999.99-999.99-999.99 1 0 9.66-999 ?-999 ?-999 ? O1 PO4 A 107 mVAL.A 71 35.62 35.15 28.99 36.07 34.79 28.17 35.42 37.45 28.37 36.02 37.41 27.30 35.80 36.50 29.50 37.24 36.76 29.95 3 0 12.05-999 ?-999 ?-999 ? O1 PO4 A 107 mILE^A 72 34.37 38.24 28.61 34.03 38.16 29.54 34.14 40.56 27.97 33.84 41.00 29.09 33.79 39.15 27.60 32.24 39.08 27.52 3 0 15.28-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^A 73 34.80 41.27 27.05 35.08 40.75 26.25 34.26 43.47 26.19 34.33 43.20 24.98 35.07 42.70 27.25 36.61 43.07 27.23 3 0 18.53-999 ?-999 ?-999 ? O2 PO4 A 107 mGLU.A 74 33.44 44.39 26.66 33.42 44.43 27.66 32.08 44.49 24.62 32.33 44.82 23.44 32.64 45.27 25.79 33.52 46.40 25.26 2 0 21.53-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.A 75 31.40 43.40 24.94 31.36 43.21 25.92 31.61 41.59 23.11 31.08 40.93 22.23 30.76 42.58 23.89-999.99-999.99-999.99 1 0 20.54-999 ?-999 ?-999 ? O2 PO4 A 107 mARG^A 76 32.90 41.47 23.40 33.23 42.07 24.13 34.46 39.50 23.57 35.06 39.88 24.56 33.74 40.49 22.66 34.72 41.19 21.70 2 0 19.43-999 ?-999 ?-999 ? O2 PO4 A 107 mLYS^A 77 34.35 38.22 23.22 33.80 38.08 22.40 36.46 37.08 23.67 36.85 36.83 22.56 34.97 37.13 23.97 34.34 35.80 23.57 2 0 16.01-999 ?-999 ?-999 ? O1 PO4 A 107 mILE.A 78 37.30 37.35 24.66 36.86 37.48 25.55 39.29 36.00 24.15 38.89 35.04 24.83 38.74 37.43 24.39 39.56 38.22 25.48 3 0 15.98-999 ?-999 ?-999 ? O1 PO4 A 107 mGLU.A 79 40.19 35.91 23.17 40.49 36.80 22.83 41.89 34.09 23.41 42.23 32.90 23.28 40.70 34.64 22.63 41.04 34.76 21.14 2 0 15.92-999 ?-999 ?-999 ? O1 PO4 A 107 mHIS.A 80 42.56 34.92 24.20 42.47 35.89 23.97 43.62 35.42 26.39 43.28 35.25 27.55 43.34 34.37 25.33 44.67 33.74 24.85 3 0 14.70-999 ?-999 ?-999 ? O1 PO4 A 107 mGLN^A 81 44.26 36.50 25.93 44.39 36.52 24.94 44.66 38.90 26.10 45.23 39.02 25.05 44.72 37.56 26.81 46.20 37.33 27.20 2 0 16.51-999 ?-999 ?-999 ? O1 PO4 A 107 mSER^A 82 44.05 39.91 26.71 43.62 39.68 27.59 44.25 42.43 27.02 44.21 42.26 28.23 44.06 41.25 26.07 42.81 41.44 25.19 2 0 19.34-999 ?-999 ?-999 ? O1 PO4 A 107 mTHR^A 83 44.50 43.59 26.43 44.67 43.49 25.45 43.16 45.18 27.64 42.13 44.91 27.01 44.54 44.87 27.10 44.95 45.99 26.13 2 0 22.06-999 ?-999 ?-999 ? O1 PO4 A 107 mLEU.A 84 43.14 45.73 28.84 44.04 45.83 29.26 42.13 47.60 29.82 43.13 47.93 30.44 41.90 46.15 29.47 41.60 45.34 30.72 3 0 21.64-999 ?-999 ?-999 ? O1 PO4 A 107 mSER.A 85 41.21 48.45 29.40 40.46 48.02 28.91 40.35 50.33 30.74 39.34 49.66 31.02 41.31 49.89 29.63 41.05 50.66 28.32 2 0 25.00-999 ?-999 ?-999 ? O1 PO4 A 107 mALA.A 86 40.67 51.42 31.40 41.59 51.76 31.21 38.35 52.18 31.63 38.26 52.37 30.43 39.73 52.05 32.33 40.27 53.43 32.82 2 0 26.39-999 ?-999 ?-999 ? O1 PO4 A 107 mASN.A 87 37.29 52.00 32.42 37.56 51.66 33.32 35.29 51.22 31.05 34.23 51.45 30.50 35.89 52.25 32.02 35.71 53.68 31.43 2 0 26.20-999 ?-999 ?-999 ? O2 PO4 A 107 mGLN.A 88 35.97 50.09 30.86 36.82 50.04 31.38 34.75 47.91 30.72 35.34 47.25 31.54 35.49 49.03 29.95 36.68 48.39 29.21 2 0 23.46-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL.A 89 33.46 47.70 30.45 33.07 48.34 29.79 33.28 45.20 30.70 33.43 44.87 29.54 32.71 46.60 31.09 31.19 46.63 30.79 3 0 20.85-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^A 90 33.62 44.43 31.73 33.62 44.93 32.59 32.83 42.14 32.20 32.40 42.34 33.33 33.96 43.01 31.63 35.26 42.65 32.41 3 0 17.19-999 ?-999 ?-999 ? O2 PO4 A 107 mALA^A 91 32.38 41.18 31.40 32.80 41.21 30.49 32.06 38.80 32.09 32.74 38.24 31.24 31.38 40.18 31.80 30.34 40.02 30.69 2 0 14.71-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^A 92 31.81 38.30 33.30 31.34 38.95 33.89 30.94 36.24 34.18 30.44 36.53 35.25 32.20 36.94 33.73 33.19 36.97 34.90 3 0 11.00-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.A 93 30.44 35.30 33.39 31.00 35.09 32.59 28.15 35.76 33.59 28.09 36.48 32.61 29.19 34.66 33.69-999.99-999.99-999.99 1 0 10.01-999 ?-999 ?-999 ? O2 PO4 A 107 mTHR.A 94 27.35 35.89 34.63 27.54 35.24 35.37 26.78 38.12 35.49 26.05 39.08 35.68 26.30 36.91 34.69 25.04 36.34 35.33 2 0 13.30-999 ?-999 ?-999 ? O2 PO4 A 107 mTHR^A 95 28.03 38.08 35.93 28.54 37.25 35.69 29.30 40.20 35.79 29.91 39.89 34.80 28.60 39.16 36.70 29.53 38.61 37.82 2 0 14.00-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^A 96 29.14 41.47 36.13 28.63 41.58 36.99 30.62 43.34 36.24 30.39 43.50 37.42 29.66 42.58 35.35 28.51 43.50 34.88 3 0 16.86-999 ?-999 ?-999 ? O2 PO4 A 107 mPHE^A 97 31.74 43.76 35.69 31.89 43.41 34.76 33.43 45.55 35.51 33.47 45.38 34.28 32.65 44.65 36.41 33.56 43.89 37.34 3 0 18.33-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^A 98 34.03 46.55 36.11 33.80 46.65 37.08 36.00 48.03 36.23 35.92 47.97 37.47 34.94 47.42 35.35 34.20 48.51 34.57 3 0 21.04-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^A 99 37.01 48.55 35.55 36.96 48.41 34.57 37.82 50.70 36.05 37.47 51.18 34.98 38.09 49.25 36.20 39.49 48.99 35.59 3 0 23.15-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^A 100 38.02 51.38 37.16 38.07 50.81 37.99 39.60 53.17 37.50 40.33 52.42 38.18 38.16 52.80 37.18 37.17 53.44 38.15 3 0 26.70-999 ?-999 ?-999 ? O2 PO4 A 107 mASP^A 101 39.99 54.32 37.00 39.27 54.77 36.47 41.20 56.30 37.69 40.47 57.11 37.12 41.33 54.86 37.18 42.12 54.82 35.87 2 0 29.28-999 ?-999 ?-999 ? O1 PO4 A 107 mTYR^A 102 41.84 56.57 38.80 42.25 55.76 39.23 43.34 58.38 38.99 44.33 57.94 39.58 41.94 57.91 39.36 41.72 57.90 40.87 3 0 32.50-999 ?-999 ?-999 ? O4 PO4 A 107 mALA.A 103 43.41 59.24 37.98 42.51 59.52 37.65 45.13 61.02 38.11 45.69 60.96 39.21 44.68 59.73 37.42 44.54 59.94 35.90 2 0 34.72-999 ?-999 ?-999 ? O1 PO4 A 107 mSER.B 3 37.67 71.60 32.13 37.81 72.55 31.85 36.34 69.39 31.76 35.24 69.90 31.61 37.46 70.16 32.56 37.21 70.11 34.06 2 0 44.00-999 ?-999 ?-999 ? O2 PO4 A 107 mARG^B 4 36.63 68.18 31.28 37.47 67.80 31.66 34.96 66.25 30.74 35.50 65.18 30.95 35.76 67.49 30.28 36.57 67.12 29.06 2 0 41.51-999 ?-999 ?-999 ? O2 PO4 A 107 mPHE^B 5 33.65 66.41 30.81 33.34 67.30 30.48 32.02 64.61 30.23 31.44 65.23 29.33 32.76 65.35 31.34 31.74 65.92 32.31 3 0 39.25-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 6 32.08 63.28 30.30 32.75 62.94 30.96 30.41 61.44 30.38 30.81 61.10 31.49 31.24 62.40 29.49 32.08 61.59 28.50 3 0 36.72-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 7 29.26 61.01 29.88 28.98 61.49 29.05 28.57 58.72 29.64 28.25 58.78 28.50 28.48 59.93 30.51 26.97 60.31 30.70 3 0 34.48-999 ?-999 ?-999 ? O2 PO4 A 107 mLYS^B 8 28.99 57.61 30.21 29.24 57.71 31.18 27.89 55.52 29.90 27.66 55.31 31.08 29.08 56.37 29.48 30.39 55.60 29.76 2 0 31.12-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 9 27.16 55.02 28.91 27.46 55.31 28.00 26.63 52.75 29.13 27.11 52.30 28.11 26.03 54.13 29.13 24.95 54.28 28.03 3 0 29.76-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU.B 10 26.66 52.10 30.28 26.23 52.59 31.04 26.33 49.72 29.79 25.09 49.75 29.98 27.28 50.79 30.40 27.62 50.47 31.86 3 0 26.01-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.B 11 26.92 48.83 29.01 27.90 49.02 28.86 27.25 46.57 28.55 28.45 46.81 28.30 26.23 47.70 28.41 25.86 48.01 26.92 2 0 24.03-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 12 26.84 45.40 29.01 25.87 45.39 29.27 28.00 43.49 27.80 29.05 42.84 27.58 27.77 44.24 29.12-999.99-999.99-999.99 1 0 20.22-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.B 13 27.01 43.60 26.90 26.34 44.29 27.16 27.47 43.50 24.43 27.26 43.02 23.31 26.93 42.78 25.67 25.47 42.36 25.39 2 0 20.75-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.B 14 28.16 44.63 24.65 28.34 44.80 25.61 29.33 46.74 24.09 29.35 46.97 25.30 28.60 45.51 23.56 27.40 46.03 22.76 2 0 23.53-999 ?-999 ?-999 ? O2 PO4 A 107 mILE.B 15 29.88 47.52 23.17 29.80 47.17 22.23 29.46 49.83 23.86 28.81 50.36 22.98 30.53 48.78 23.52 31.44 49.33 22.41 3 0 25.92-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 16 29.28 50.11 25.13 29.81 49.55 25.76 28.83 52.53 24.99 30.05 52.83 24.97 28.37 51.17 25.53-999.99-999.99-999.99 1 0 27.56-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.B 17 27.88 53.36 24.57 26.95 52.99 24.68 28.43 55.68 25.08 27.97 55.60 26.21 28.16 54.67 24.00 27.05 55.13 23.06 2 0 31.33-999 ?-999 ?-999 ? O2 PO4 A 107 mGLU^B 18 29.23 56.67 24.72 29.56 56.59 23.78 29.24 59.11 24.99 29.51 59.34 23.81 29.58 57.75 25.63 31.03 57.62 25.95 2 0 33.37-999 ?-999 ?-999 ? O2 PO4 A 107 mPHE^B 19 28.63 59.98 25.77 28.50 59.66 26.71 28.81 62.44 26.09 28.75 62.48 27.30 28.18 61.29 25.29 26.65 61.38 25.32 3 0 37.02-999 ?-999 ?-999 ? O2 PO4 A 107 mHIS^B 20 29.47 63.35 25.38 29.51 63.14 24.40 28.99 65.49 26.57 28.05 65.85 25.88 30.09 64.54 26.00 30.98 65.23 24.98 3 0 39.66-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 21 29.12 65.83 27.83 29.93 65.42 28.25 28.82 68.11 28.70 29.75 68.26 29.50 28.19 66.73 28.54 27.95 66.19 29.94 3 0 41.47-999 ?-999 ?-999 ? O2 PO4 A 107 mASP.B 22 28.34 69.10 27.95 27.48 68.89 27.48 28.91 71.14 29.11 27.89 71.10 29.79 29.03 70.36 27.83 28.50 71.20 26.69 2 0 45.03-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 23 29.97 71.91 29.39 30.72 71.89 28.73 28.92 73.80 30.50 28.63 74.33 29.45 30.00 72.70 30.58 31.44 73.19 30.85 2 0 46.82-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 24 28.28 74.07 31.62 28.64 73.60 32.42 25.78 74.39 31.22 24.73 75.06 31.30 27.13 74.99 31.65-999.99-999.99-999.99 1 0 49.31-999 ?-999 ?-999 ? O2 PO4 A 107 mLYS.B 25 25.79 73.15 30.72 26.67 72.68 30.77 23.84 71.60 31.06 24.42 71.05 32.01 24.56 72.59 30.14 24.79 72.01 28.72 2 0 47.58-999 ?-999 ?-999 ? O2 PO4 A 107 mTHR^B 26 22.55 71.45 30.77 22.25 72.02 30.00 21.18 69.44 30.53 20.85 69.70 29.41 21.65 70.56 31.48 20.35 71.35 31.94 2 0 46.17-999 ?-999 ?-999 ? O2 PO4 A 107 mTYR^B 27 21.15 68.22 31.02 21.45 68.18 31.97 19.70 66.25 31.09 19.84 66.05 32.29 20.74 67.07 30.25 21.95 66.16 29.92 3 0 43.27-999 ?-999 ?-999 ? O2 PO4 A 107 mILE^B 28 18.65 65.84 30.42 18.60 66.19 29.48 17.90 63.58 30.50 17.95 63.39 29.30 17.66 64.96 31.02 16.21 65.38 30.64 3 0 42.30-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 29 18.05 62.64 31.41 18.10 62.98 32.35 16.72 60.64 31.28 16.07 60.88 32.30 18.14 61.24 31.09 19.14 60.53 32.01 3 0 38.74-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY^B 30 16.27 59.89 30.30 16.90 59.78 29.53 14.75 58.35 29.23 15.65 58.15 28.44 14.95 59.28 30.38-999.99-999.99-999.99 1 0 38.58-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 31 13.57 57.76 29.17 12.95 58.06 29.89 12.38 57.34 26.97 12.19 56.66 25.97 13.20 56.78 28.15 12.38 55.67 28.83 2 0 37.84-999 ?-999 ?-999 ? O2 PO4 A 107 mASP.B 32 11.93 58.58 27.08 12.22 59.04 27.93 11.84 60.21 25.13 12.21 61.31 25.55 11.10 59.22 26.06 9.93 59.92 26.75 2 0 41.43-999 ?-999 ?-999 ? O2 PO4 A 107 mPRO.B 33 12.03 59.82 23.86 11.56 58.99 23.57 12.37 62.03 22.69 13.13 62.88 22.24 12.88 60.62 22.99 13.01 59.79 21.72 3 0 42.44-999 ?-999 ?-999 ? O2 PO4 A 107 mGLN.B 34 11.09 62.27 22.94 10.59 61.47 23.28 10.81 64.61 23.86 10.77 65.80 23.62 10.49 63.60 22.73 8.98 63.48 22.51 2 0 46.15-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL.B 35 11.13 64.11 25.05 11.18 63.11 25.05 12.77 64.61 26.93 13.14 65.25 27.89 11.40 64.92 26.24 10.23 64.79 27.30 3 0 45.89-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.B 36 13.52 63.64 26.46 13.12 63.16 25.68 15.96 63.62 26.08 15.75 63.55 24.88 14.82 63.34 27.08 14.86 61.88 27.56 2 0 42.72-999 ?-999 ?-999 ? O2 PO4 A 107 mASP.B 37 17.14 63.91 26.60 17.12 63.89 27.60 19.27 63.04 25.65 19.93 62.82 24.62 18.35 64.23 25.75 19.18 65.44 26.28 2 0 42.33-999 ?-999 ?-999 ? O2 PO4 A 107 mILE^B 38 19.36 62.31 26.75 18.94 62.73 27.55 18.90 59.98 26.97 18.32 59.92 28.04 20.04 61.02 26.76 21.08 60.92 27.86 3 0 38.58-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 39 18.65 59.16 25.96 19.37 59.17 25.26 17.73 56.85 25.82 18.36 56.36 24.88 17.43 58.33 25.89 16.57 58.63 24.62 3 0 37.53-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU.B 40 17.30 56.14 26.83 16.91 56.71 27.56 15.89 54.16 26.97 15.20 54.36 27.94 17.36 54.69 26.88 18.14 54.25 28.11 3 0 34.23-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 41 15.44 53.46 25.95 16.10 53.34 25.21 13.97 51.62 26.79 13.60 50.59 26.26 14.09 52.94 25.99 13.49 52.84 24.58 2 0 34.86-999 ?-999 ?-999 ? O2 PO4 A 107 mASP.B 42 14.33 51.73 28.06 14.71 52.63 28.27 12.99 51.08 29.92 12.94 52.19 30.43 14.20 50.69 29.07 15.48 50.64 29.91 2 0 32.30-999 ?-999 ?-999 ? O2 PO4 A 107 mMET.B 43 12.07 50.14 30.08 12.39 49.26 29.72 10.78 50.80 32.17 9.85 51.44 32.66 10.74 50.34 30.70 9.91 49.05 30.60 2 0 34.03-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 44 11.85 50.45 32.86 12.48 49.88 32.33 12.61 52.35 34.37 12.79 52.87 35.48 12.07 50.88 34.26 13.07 49.92 34.92 2 0 33.14-999 ?-999 ?-999 ? O2 PO4 A 107 mILE.B 45 12.90 52.98 33.24 12.78 52.42 32.42 12.16 55.30 32.85 11.49 55.10 31.81 13.34 54.39 33.22 14.54 54.65 32.24 3 0 35.10-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 46 11.91 56.28 33.72 12.54 56.29 34.50 11.10 58.15 32.32 12.24 58.31 31.87 10.83 57.25 33.53 10.66 58.13 34.76 2 0 38.87-999 ?-999 ?-999 ? O2 PO4 A 107 mARG.B 47 10.02 58.73 31.82 9.19 58.55 32.34 11.08 60.70 30.80 11.93 60.91 29.94 10.06 59.57 30.63 8.69 60.11 30.33 2 0 41.46-999 ?-999 ?-999 ? O2 PO4 A 107 mGLN.B 48 11.01 61.39 31.92 10.13 61.29 32.40 12.46 61.73 33.79 11.74 61.92 34.75 12.10 62.23 32.40 11.74 63.71 32.44 2 0 42.32-999 ?-999 ?-999 ? O2 PO4 A 107 mHIS.B 49 13.60 61.04 33.86 14.15 61.07 33.03 14.94 61.16 35.95 14.71 61.30 37.16 14.00 60.33 35.06 14.68 59.03 34.65 3 0 39.57-999 ?-999 ?-999 ? O2 PO4 A 107 mALA^B 50 16.00 61.69 35.34 16.03 61.55 34.35 17.44 63.63 35.28 17.41 63.61 34.07 17.03 62.43 36.09 18.25 61.54 36.37 2 0 39.97-999 ?-999 ?-999 ? O2 PO4 A 107 mLYS^B 51 17.92 64.65 35.97 17.86 64.53 36.97 19.90 66.02 35.80 20.19 66.00 36.98 18.47 65.83 35.33 17.62 67.05 35.65 2 0 -42.51-999 ?-999 ?-999 ? O2 PO4 A 107s mILE^B 52 20.78 66.20 34.84 20.37 66.27 33.93 22.67 67.67 34.68 22.51 68.09 33.55 22.20 66.29 35.08 22.98 65.23 34.28 3 0 41.70-999 ?-999 ?-999 ? O2 PO4 A 107 mILE^B 53 23.20 68.39 35.63 23.29 67.91 36.50 25.12 69.86 35.55 25.67 69.57 36.59 23.60 69.77 35.41 22.93 70.77 36.42 3 0 44.68-999 ?-999 ?-999 ? O2 PO4 A 107 mILE.B 54 25.78 70.27 34.49 25.22 70.48 33.69 27.65 71.84 34.76 27.22 72.75 34.04 27.23 70.38 34.55 27.89 69.72 33.34 3 0 44.57-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 55 28.47 72.03 35.78 28.71 71.18 36.25 29.97 73.93 35.19 30.15 73.43 34.08 28.97 73.34 36.18-999.99-999.99-999.99 1 0 47.24-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.B 56 30.56 75.03 35.60 30.22 75.34 36.49 32.88 75.67 35.63 33.55 76.67 35.81 31.59 75.74 34.84 31.19 77.21 34.65 2 0 49.42-999 ?-999 ?-999 ? O2 PO4 A 107 mASP.B 57 33.21 74.49 36.16 32.79 73.71 35.70 34.74 73.08 37.69 35.45 73.00 38.70 34.13 74.43 37.32 33.43 75.00 38.60 2 0 48.04-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.B 58 34.51 72.04 36.90 34.08 72.31 36.03 33.78 70.13 38.29 34.09 69.28 39.12 34.84 70.65 37.29 36.28 70.56 37.91 2 0 44.27-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 59 32.55 70.63 38.19 32.46 71.32 37.48 30.20 69.67 38.29 29.89 70.17 37.22 31.43 70.17 39.10 31.05 71.26 40.13 2 0 43.97-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 60 29.54 68.64 38.82 29.94 68.35 39.68 27.32 67.70 39.29 27.64 67.20 40.37 28.34 68.01 38.20 28.69 66.72 37.42 3 0 42.09-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 61 26.07 68.03 39.00 25.98 68.48 38.11 23.96 66.82 39.20 23.78 66.91 38.00 24.94 67.75 39.91 24.22 69.06 40.31 3 0 42.58-999 ?-999 ?-999 ? O2 PO4 A 107 mILE^B 62 23.30 65.96 39.95 23.54 66.01 40.92 21.07 65.11 40.24 21.13 64.98 41.47 22.32 65.03 39.37 22.83 63.56 39.26 3 0 40.59-999 ?-999 ?-999 ? O2 PO4 A 107 mGLU^B 63 19.96 65.40 39.57 20.10 65.50 38.58 17.67 64.46 39.86 17.51 64.18 38.72 18.66 65.56 40.25 18.05 66.92 39.86 2 0 42.39-999 ?-999 ?-999 ? O2 PO4 A 107 mASP^B 64 17.00 63.89 40.83 17.38 64.13 41.72 14.56 63.83 40.32 14.13 64.72 41.06 15.83 63.02 40.66 15.67 62.23 41.98 2 0 41.29-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU.B 65 13.94 63.49 39.19 14.38 62.74 38.72 11.42 63.44 39.11 10.52 63.27 38.31 12.72 64.19 38.71 12.79 64.40 37.20 3 0 -43.62-999 ?-999 ?-999 ? O2 PO4 A 107s mGLY.B 66 11.34 63.03 40.35 12.16 63.23 40.90 9.95 60.93 40.28 8.86 60.39 40.23 10.13 62.34 40.86-999.99-999.99-999.99 1 0 43.60-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 67 11.06 60.31 39.93 11.90 60.80 40.20 10.62 57.96 40.15 10.91 57.98 41.36 11.07 59.06 39.22 12.49 58.78 38.72 2 0 40.22-999 ?-999 ?-999 ? O2 PO4 A 107 mLYS.B 68 9.89 57.00 39.58 9.76 57.13 38.59 10.45 55.08 41.06 10.37 54.81 42.26 9.34 55.88 40.33 8.57 54.95 39.37 2 0 38.89-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.B 69 11.47 54.73 40.29 11.40 55.06 39.35 13.74 54.72 41.45 14.64 54.13 42.05 12.60 53.92 40.80 13.12 53.03 39.68 2 0 35.40-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 70 13.69 56.04 41.36 12.92 56.38 40.82 16.02 56.96 41.26 16.18 56.41 40.18 14.71 56.88 42.01-999.99-999.99-999.99 1 0 36.74-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL.B 71 16.95 57.71 41.83 16.64 58.17 42.65 19.28 57.28 42.31 19.24 57.70 43.48 18.31 57.82 41.26 18.64 59.28 40.92 3 0 35.66-999 ?-999 ?-999 ? O2 PO4 A 107 mILE^B 72 20.10 56.33 41.90 20.01 56.14 40.92 22.43 55.97 42.34 22.79 55.64 41.24 21.03 55.65 42.81 20.83 54.16 42.83 3 0 32.84-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 73 23.18 56.69 43.18 22.70 56.92 44.03 25.50 56.33 43.76 25.45 56.44 44.97 24.55 57.11 42.87 24.77 58.62 43.15 3 0 32.95-999 ?-999 ?-999 ? O2 PO4 A 107 mGLU.B 74 26.34 55.50 43.15 26.16 55.39 42.17 26.83 54.10 45.14 27.30 54.22 46.29 27.44 54.83 43.91 28.51 55.86 44.31 2 0 30.29-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 75 25.77 53.35 44.85 25.49 53.39 43.89 23.95 53.25 46.62 23.16 52.58 47.27 25.07 52.56 45.86-999.99-999.99-999.99 1 0 29.44-999 ?-999 ?-999 ? O2 PO4 A 107 mARG^B 76 23.87 54.58 46.53 24.42 54.98 45.80 21.86 56.07 46.72 22.09 56.84 45.80 23.02 55.35 47.46 23.87 56.35 48.26 2 0 33.12-999 ?-999 ?-999 ? O2 PO4 A 107 mLYS^B 77 20.63 55.75 47.12 20.60 55.02 47.80 19.48 57.87 47.06 19.40 58.14 48.25 19.45 56.43 46.59 18.14 55.75 46.97 2 0 35.14-999 ?-999 ?-999 ? O2 PO4 A 107 mILE.B 78 19.63 58.80 46.11 19.63 58.44 45.18 18.40 60.80 46.83 17.34 60.30 46.42 19.76 60.22 46.46 20.43 61.10 45.35 3 0 38.28-999 ?-999 ?-999 ? O2 PO4 A 107 mGLU.B 79 18.44 61.84 47.62 19.37 62.06 47.94 17.33 63.92 47.25 18.19 64.76 47.58 17.23 62.59 47.99 17.14 62.78 49.51 2 0 41.77-999 ?-999 ?-999 ? O2 PO4 A 107 mHIS.B 80 16.47 64.08 46.24 15.92 63.27 46.06 17.53 65.57 44.50 17.40 65.36 43.30 16.35 65.33 45.47 16.12 66.56 46.40 3 0 43.91-999 ?-999 ?-999 ? O2 PO4 A 107 mGLN^B 81 18.67 66.03 45.03 18.64 66.11 46.02 21.17 66.03 44.92 21.34 66.14 46.11 19.83 66.39 44.22 19.82 67.86 43.86 2 0 43.31-999 ?-999 ?-999 ? O2 PO4 A 107 mSER^B 82 22.12 65.61 44.15 21.89 65.61 43.18 24.50 65.61 43.79 24.28 65.80 42.60 23.39 65.19 44.71 23.38 63.68 44.87 2 0 41.23-999 ?-999 ?-999 ? O2 PO4 A 107 mTHR.B 83 25.70 65.76 44.34 25.70 65.81 45.34 27.12 64.51 42.80 26.70 63.47 43.28 26.91 65.85 43.51 28.19 66.23 44.30 2 0 40.83-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU.B 84 27.74 64.57 41.64 27.92 65.50 41.33 29.57 63.64 40.51 29.90 64.74 40.02 28.12 63.37 40.89 27.24 63.15 39.64 3 0 37.80-999 ?-999 ?-999 ? O2 PO4 A 107 mSER.B 85 30.44 62.71 40.83 30.07 61.89 41.26 32.43 61.84 39.64 31.79 60.83 39.36 31.85 62.93 40.52 32.69 63.19 41.81 2 0 36.88-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.B 86 33.65 62.10 39.20 33.99 62.98 39.53 34.38 59.80 38.86 34.46 59.57 40.04 34.44 61.22 38.33 35.91 61.72 38.26 2 0 34.89-999 ?-999 ?-999 ? O2 PO4 A 107 mASN.B 87 34.10 58.87 37.96 33.82 59.26 37.09 33.02 56.84 39.05 33.05 55.66 39.44 34.21 57.41 38.24 35.55 57.10 38.96 2 0 31.09-999 ?-999 ?-999 ? O2 PO4 A 107 mGLN.B 88 32.02 57.67 39.32 32.14 58.60 38.97 29.85 56.61 39.11 29.78 57.00 37.93 30.85 57.21 40.07 30.22 58.29 40.88 2 0 31.26-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 89 29.14 55.61 39.61 29.33 55.42 40.57 26.76 55.25 39.28 26.51 55.34 40.51 28.16 54.86 38.80 28.40 53.32 38.90 3 0 29.25-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 90 25.90 55.50 38.32 26.29 55.40 37.40 23.57 54.77 37.99 23.75 54.29 36.86 24.50 55.89 38.55 24.16 57.21 37.84 3 0 31.19-999 ?-999 ?-999 ? O2 PO4 A 107 mALA^B 91 22.63 54.32 38.81 22.70 54.70 39.74 20.26 54.12 38.28 19.80 54.73 39.24 21.58 53.37 38.39 21.44 52.17 39.37 2 0 29.92-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 92 19.71 54.10 37.08 20.33 53.74 36.37 17.60 53.31 36.30 17.91 52.82 35.23 18.36 54.55 36.79 18.36 55.62 35.71 3 0 32.38-999 ?-999 ?-999 ? O2 PO4 A 107 mGLY.B 93 16.67 52.80 37.10 16.48 53.34 37.92 17.07 50.43 36.66 17.89 50.30 37.57 16.00 51.54 36.74-999.99-999.99-999.99 1 0 31.12-999 ?-999 ?-999 ? O2 PO4 A 107 mTHR.B 94 17.04 49.63 35.59 16.28 49.83 34.97 19.27 49.02 34.51 20.11 48.24 34.19 18.05 48.56 35.36 17.44 47.30 34.69 2 0 27.51-999 ?-999 ?-999 ? O2 PO4 A 107 mTHR^B 95 19.34 50.28 34.12 18.56 50.84 34.40 21.52 51.46 34.23 21.19 52.17 35.17 20.50 50.76 33.34 20.10 51.73 32.22 2 0 28.14-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 96 22.77 51.24 33.89 22.87 50.67 33.08 24.65 52.79 33.79 24.88 52.58 32.61 23.89 51.79 34.65 24.80 50.65 35.11 3 0 27.49-999 ?-999 ?-999 ? O2 PO4 A 107 mPHE^B 97 25.08 53.88 34.42 24.83 53.94 35.39 27.07 55.25 34.54 27.04 55.17 35.76 25.83 54.89 33.73 24.98 56.17 33.55 3 0 29.82-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 98 28.09 55.73 33.85 27.92 55.79 32.87 29.69 57.54 34.10 29.67 57.91 32.93 29.36 56.12 34.46 30.49 55.20 33.96 3 0 30.17-999 ?-999 ?-999 ? O2 PO4 A 107 mLEU^B 99 29.98 58.35 35.10 29.81 57.97 36.00 32.03 59.60 34.61 32.76 59.18 35.48 30.51 59.68 34.84 30.20 60.69 35.97 3 0 33.52-999 ?-999 ?-999 ? O2 PO4 A 107 mVAL^B 100 32.44 59.99 33.42 31.68 60.21 32.81 34.31 61.56 33.04 33.60 62.44 32.54 33.86 60.08 33.05 34.11 59.42 31.66 3 0 33.81-999 ?-999 ?-999 ? O2 PO4 A 107 mASP^B 101 35.49 61.82 33.56 35.95 60.98 33.87 37.53 63.15 33.20 38.34 62.45 33.78 36.08 63.17 33.67 36.02 63.64 35.14 2 0 36.89-999 ?-999 ?-999 ? O2 PO4 A 107 mTYR^B 102 37.85 63.89 32.14 37.05 64.18 31.62 39.56 65.66 32.29 39.05 66.63 31.72 39.27 64.24 31.80 39.53 64.12 30.29 3 0 38.39-999 ?-999 ?-999 ? O2 PO4 A 107 mALA.B 103 40.32 65.79 33.38 40.62 64.90 33.74 42.03 67.68 33.53 42.54 67.33 32.45 40.67 67.13 33.97 40.59 67.09 35.51 2 0 41.27-999 ?-999 ?-999 ? O2 PO4 A 107