HEADER UNKNOWN FUNCTION 17-JUL-08 3DUE COMPND PUTATIVE PERIPLASMIC PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES VULGATUS ATCC 8482; SOURCE 3 ORGANISM_TAXID: 435590; SOURCE 4 ATCC: 8482; SOURCE 5 GENE: YP_001300247.1, BVU_2987; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 50 8 HET MSE A 53 13 HET MSE A 112 8 HET MSE A 136 8 HET CAC A 1 5 SITE 1 AC1 7 GLY A 0 ASP A 56 TRP A 57 GLY A 69 mGLY.A 0 2.60 32.22 0.62 1.66 32.46 0.41 5.01 32.23 -0.15 4.77 33.12 -0.96 4.01 31.86 0.95-999.99-999.99-999.99 1 0 -19.00-999 ?-999 ?-999 ? C2 CAC A 1s mALA.A 20 6.11 31.49 -0.18 6.13 30.80 0.54 6.72 31.75 -2.60 6.16 30.78 -3.13 7.20 31.65 -1.15 8.14 30.43 -1.06 2 0 16.74-999 ?-999 ?-999 ? C2 CAC A 1 mASP.A 21 6.97 32.89 -3.23 7.36 33.61 -2.65 5.16 33.10 -4.99 4.74 32.78 -6.11 6.67 33.05 -4.66 7.34 31.91 -5.44 2 0 16.02-999 ?-999 ?-999 ? C2 CAC A 1 mASP.A 22 4.34 33.49 -4.03 4.79 33.67 -3.16 2.57 35.11 -4.52 1.42 35.49 -4.68 2.89 33.64 -4.26 2.11 33.18 -3.03 2 0 18.37-999 ?-999 ?-999 ? C2 CAC A 1 mASP.A 23 3.61 35.92 -4.63 4.50 35.46 -4.59 2.80 37.76 -6.11 2.87 37.01 -7.06 3.44 37.37 -4.78 4.79 38.06 -4.62 2 0 15.89-999 ?-999 ?-999 ? O2 CAC A 1 mLYS^A 24 2.19 38.94 -6.14 2.20 39.42 -5.26 1.92 40.94 -7.46 1.92 41.64 -6.47 1.58 39.47 -7.34 0.06 39.27 -7.31 2 0 16.96-999 ?-999 ?-999 ? O2 CAC A 1 mPRO^A 25 2.25 41.39 -8.67 2.27 40.71 -9.41 1.26 43.66 -8.70 0.17 43.24 -9.12 2.54 42.81 -8.83 3.14 42.90 -10.25 3 0 15.51-999 ?-999 ?-999 ? O2 CAC A 1 mILE.A 26 1.43 44.88 -8.20 2.36 45.12 -7.94 0.73 47.18 -8.41 1.91 47.49 -8.52 0.32 45.76 -8.03 -0.24 45.77 -6.57 3 0 16.64-999 ?-999 ?-999 ? O2 CAC A 1 mGLN~A 27 -0.30 47.98 -8.63 -1.18 47.51 -8.62 -0.33 50.06 -7.49 -0.92 49.47 -6.58 -0.17 49.41 -8.85 -1.25 49.91 -9.81 2 0 17.52-999 ?-999 ?-999 ? O2 CAC A 1 mVAL~A 28 0.17 51.28 -7.36 0.64 51.60 -8.19 -1.37 52.28 -5.70 -1.66 52.17 -4.49 0.08 52.09 -6.14 0.81 53.49 -6.28 3 0 16.96-999 ?-999 ?-999 ? O2 CAC A 1 mASN~A 29 -2.29 52.50 -6.63 -1.95 52.54 -7.57 -4.34 51.39 -5.68 -5.49 51.43 -5.28 -3.68 52.65 -6.22 -4.53 53.28 -7.32 2 0 20.63-999 ?-999 ?-999 ? O2 CAC A 1 mGLN~A 30 -3.65 50.26 -5.71 -2.77 50.35 -6.18 -3.61 48.83 -3.65 -3.95 47.85 -2.99 -4.12 49.01 -5.10 -3.78 47.80 -5.95 2 0 20.17-999 ?-999 ?-999 ? O2 CAC A 1 mLEU~A 31 -2.77 49.73 -3.17 -2.47 50.41 -3.84 -3.46 50.25 -0.87 -4.23 51.13 -1.30 -2.35 49.70 -1.77 -1.09 50.60 -1.61 3 0 18.20-999 ?-999 ?-999 ? O2 CAC A 1 mPRO~A 32 -3.54 49.78 0.40 -2.93 49.03 0.66 -4.25 51.90 1.32 -3.11 52.36 1.19 -4.49 50.38 1.27 -4.18 49.72 2.63 3 0 20.65-999 ?-999 ?-999 ? O2 CAC A 1 mGLN~A 33 -5.33 52.65 1.47 -6.18 52.12 1.52 -4.19 54.63 2.48 -3.47 55.56 2.12 -5.30 54.09 1.55 -6.66 54.58 2.06 2 0 22.35-999 ?-999 ?-999 ? O2 CAC A 1 mTHR~A 34 -4.08 54.05 3.66 -4.71 53.29 3.80 -1.65 54.40 4.14 -0.84 55.32 4.39 -3.10 54.50 4.66 -3.31 53.75 6.01 2 0 21.17-999 ?-999 ?-999 ? O2 CAC A 1 mALA~A 35 -1.33 53.32 3.42 -2.06 52.64 3.34 0.18 54.19 1.67 1.27 54.71 1.53 -0.04 53.15 2.79 0.13 51.76 2.29 2 0 17.43-999 ?-999 ?-999 ? O2 CAC A 1 mGLN~A 36 -0.85 54.51 0.88 -1.69 54.01 1.05 -0.38 56.90 0.52 0.47 57.67 0.04 -0.68 55.55 -0.13 -1.90 55.65 -1.02 2 0 18.48-999 ?-999 ?-999 ? O2 CAC A 1 mTHR~A 37 -1.08 57.22 1.60 -1.75 56.52 1.87 0.51 58.54 2.94 1.15 59.59 2.98 -0.88 58.49 2.31 -1.95 58.69 3.41 2 0 20.51-999 ?-999 ?-999 ? O2 CAC A 1 mPHE~A 38 0.95 57.42 3.47 0.30 56.66 3.44 3.37 57.70 2.99 4.27 58.51 3.26 2.28 57.35 4.05 2.51 55.97 4.65 3 0 17.84-999 ?-999 ?-999 ? O2 CAC A 1 mILE~A 39 3.24 57.14 1.79 2.47 56.51 1.72 4.11 58.92 0.31 5.14 59.57 0.12 4.18 57.43 0.69 3.92 56.51 -0.54 3 0 15.66-999 ?-999 ?-999 ? O2 CAC A 1 mLYS~A 40 2.92 59.47 0.19 2.15 58.86 0.40 3.33 61.78 0.85 3.90 62.80 0.52 2.79 60.86 -0.20 1.34 61.20 -0.55 2 0 18.93-999 ?-999 ?-999 ? O2 CAC A 1 mTHR~A 41 3.19 61.40 2.12 2.73 60.52 2.24 5.24 62.22 3.35 5.87 63.26 3.45 3.69 62.24 3.22 3.03 61.80 4.55 2 0 19.96-999 ?-999 ?-999 ? O2 CAC A 1 mHIS~A 42 5.83 61.03 3.31 5.22 60.29 3.03 8.19 60.65 2.47 9.39 60.88 2.62 7.26 60.84 3.64 7.43 59.70 4.69 3 0 17.01-999 ?-999 ?-999 ? O2 CAC A 1 mPHE~A 43 7.66 60.27 1.32 6.66 60.18 1.36 7.77 60.65 -1.12 7.66 60.02 -2.17 8.44 60.03 0.10 8.60 58.51 -0.07 3 0 14.95-999 ?-999 ?-999 ? O2 CAC A 1 mPRO.A 44 7.37 61.92 -1.00 7.62 62.38 -0.15 7.35 62.63 -3.41 6.71 62.55 -4.46 6.61 62.53 -2.09 6.27 63.93 -1.56 3 0 17.92-999 ?-999 ?-999 ? O2 CAC A 1 mASP.A 45 8.66 62.82 -3.37 9.06 62.85 -2.45 10.10 61.69 -5.13 10.80 61.75 -6.14 9.43 62.96 -4.61 10.44 64.06 -4.45 2 0 17.04-999 ?-999 ?-999 ? C1 CAC A 1 mASN.A 46 9.89 60.57 -4.46 9.34 60.67 -3.63 9.53 58.77 -6.02 8.33 59.06 -6.02 10.45 59.30 -4.93 10.53 58.26 -3.83 2 0 13.34-999 ?-999 ?-999 ? C1 CAC A 1 mLYS.A 47 10.09 58.00 -6.93 11.08 57.89 -6.82 9.23 55.89 -7.65 10.21 55.28 -7.30 9.34 57.36 -8.00 10.07 57.51 -9.36 2 0 12.88-999 ?-999 ?-999 ? C1 CAC A 1 mVAL^A 48 8.03 55.32 -7.71 7.28 55.94 -7.94 8.49 53.04 -8.59 8.11 53.23 -9.76 7.89 53.87 -7.45 6.39 53.47 -7.23 3 0 11.47-999 ?-999 ?-999 ? C1 CAC A 1 mALA^A 49 9.40 52.12 -8.26 9.62 52.09 -7.29 9.16 49.97 -9.40 9.01 49.45 -10.50 10.02 51.23 -9.25 11.43 50.82 -8.85 2 0 9.30-999 ?-999 ?-999 ? C1 CAC A 1 mMETA 50 8.64 49.48 -8.30 8.83 50.03 -7.48 7.11 48.10 -7.00 7.55 48.58 -5.98 7.86 48.25 -8.29 8.77 47.07 -8.53 2 0 10.05-999 ?-999 ?-999 ? C1 CAC A 1 mALA^A 51 5.95 47.45 -7.08 5.71 47.14 -8.00 4.46 45.84 -6.09 4.10 45.44 -7.21 5.11 47.20 -5.93 4.04 48.29 -5.78 2 0 11.36-999 ?-999 ?-999 ? O2 CAC A 1 mLYS^A 52 4.29 45.16 -4.96 4.62 45.63 -4.14 2.92 43.59 -3.64 3.09 44.29 -2.63 3.68 43.84 -4.93 4.73 42.71 -5.08 2 0 12.82-999 ?-999 ?-999 ? O2 CAC A 1 mMETA 53 2.07 42.58 -3.71 1.98 42.20 -4.63 1.89 40.70 -2.30 2.07 39.94 -3.23 1.34 42.10 -2.56 -0.17 42.07 -2.81 2 0 15.18-999 ?-999 ?-999 ? O2 CAC A 1 mGLU^A 54 2.15 40.39 -1.02 1.95 41.15 -0.39 1.65 38.46 0.39 0.83 39.15 0.97 2.68 39.10 -0.56 3.99 39.30 0.24 2 0 15.28-999 ?-999 ?-999 ? O2 CAC A 1 mTHR^A 55 1.70 37.12 0.52 2.34 36.64 -0.08 1.73 35.53 2.32 2.72 34.97 1.85 0.87 36.45 1.47 -0.22 35.63 0.77 2 0 18.49-999 ?-999 ?-999 ? O2 CAC A 1 mASP^A 56 1.32 35.38 3.58 0.53 35.95 3.79 0.76 33.88 5.30 0.23 34.56 6.16 1.95 34.48 4.55 2.82 35.31 5.48 2 0 -19.64-999 ?-999 ?-999 ? O2 CAC A 1s mTRP.A 57 0.41 32.63 5.04 1.05 32.14 4.45 -1.91 33.01 5.18 -2.00 33.37 4.00 -0.81 32.02 5.56 -0.72 31.70 7.05 3 0 -23.47-999 ?-999 ?-999 ? O2 CAC A 1s mPHE.A 58 -2.72 33.49 6.12 -2.56 33.15 7.05 -3.38 35.89 5.95 -4.25 36.74 5.89 -3.77 34.44 5.75 -5.11 34.19 6.45 3 0 24.36-999 ?-999 ?-999 ? O2 CAC A 1 mASP^A 59 -2.10 36.18 6.17 -1.50 35.38 6.19 -1.13 38.17 5.09 -0.28 37.60 4.41 -1.65 37.56 6.38 -0.58 37.63 7.46 2 0 21.35-999 ?-999 ?-999 ? O2 CAC A 1 mLYS^A 60 -1.67 39.32 4.70 -2.37 39.70 5.31 -0.31 41.04 3.88 -0.43 41.60 5.00 -1.22 39.94 3.48 -2.38 40.49 2.66 2 0 19.05-999 ?-999 ?-999 ? O2 CAC A 1 mSER^A 61 0.66 41.30 3.01 0.70 40.67 2.23 1.82 43.01 1.78 1.57 42.38 0.75 1.58 42.40 3.16 2.88 41.99 3.83 2 0 15.62-999 ?-999 ?-999 ? O2 CAC A 1 mTYR^A 62 2.30 44.25 1.78 2.47 44.61 2.70 3.97 45.51 0.61 4.45 45.85 1.68 2.53 45.01 0.58 1.56 46.19 0.56 3 0 13.49-999 ?-999 ?-999 ? O2 CAC A 1 mASP^A 63 4.66 45.49 -0.53 4.14 45.11 -1.29 6.16 46.95 -1.75 5.52 46.75 -2.79 6.05 45.97 -0.61 7.05 44.84 -0.77 2 0 9.74-999 ?-999 ?-999 ? O2 CAC A 1 mVAL^A 64 6.89 48.04 -1.51 7.24 48.08 -0.57 8.63 49.42 -2.49 9.22 49.58 -1.42 7.13 49.09 -2.49 6.33 50.36 -2.17 3 0 8.80-999 ?-999 ?-999 ? O2 CAC A 1 mILE^A 65 9.23 49.43 -3.68 8.66 49.13 -4.44 10.61 51.00 -4.76 9.94 50.97 -5.83 10.62 49.84 -3.83 11.60 48.75 -4.36 3 0 6.12-999 ?-999 ?-999 ? O2 CAC A 1 mPHE^A 66 11.33 52.04 -4.35 11.75 51.92 -3.45 12.67 53.10 -6.10 13.51 52.17 -5.98 11.48 53.25 -5.15 11.65 54.50 -4.28 3 0 7.89-999 ?-999 ?-999 ? C1 CAC A 1 mTHR.A 67 12.73 53.99 -7.07 11.99 54.67 -7.06 15.23 54.20 -7.48 16.21 53.76 -8.03 13.82 53.95 -8.07 13.56 54.86 -9.26 2 0 7.96-999 ?-999 ?-999 ? C1 CAC A 1 mASN.A 68 15.31 54.83 -6.32 14.43 55.15 -5.97 16.99 53.84 -4.77 18.07 53.89 -4.13 16.58 55.03 -5.64 16.58 56.32 -4.80 2 0 7.43-999 ?-999 ?-999 ? C1 CAC A 1 mGLY.A 69 16.15 52.79 -4.72 15.31 52.92 -5.25 15.82 51.50 -2.60 15.88 50.44 -1.96 16.46 51.57 -3.98-999.99-999.99-999.99 1 0 -3.89-999 ?-999 ?-999 ? C1 CAC A 1s mASP.A 70 15.26 52.61 -2.11 15.32 53.40 -2.72 13.31 51.82 -0.83 12.66 51.78 -1.86 14.61 52.63 -0.78 14.41 54.06 -0.28 2 0 5.75-999 ?-999 ?-999 ? O2 CAC A 1 mLYS^A 71 13.02 51.09 0.25 13.61 51.29 1.04 11.06 50.21 1.49 11.55 50.45 2.60 11.94 50.10 0.27 12.56 48.68 0.19 2 0 5.21-999 ?-999 ?-999 ? O2 CAC A 1 mLEU^A 72 9.76 50.02 1.26 9.56 49.86 0.29 7.99 48.68 2.24 7.79 48.13 1.14 8.72 50.03 2.29 7.70 51.11 2.00 3 0 8.55-999 ?-999 ?-999 ? O2 CAC A 1 mGLU^A 73 7.61 48.18 3.41 8.02 48.66 4.19 5.57 47.53 4.52 5.82 48.21 5.52 6.69 47.05 3.58 7.34 45.85 4.24 2 0 10.43-999 ?-999 ?-999 ? O2 CAC A 1 mPHE^A 74 4.36 47.10 4.23 4.34 46.49 3.43 2.40 46.21 5.31 2.48 45.24 4.55 3.17 47.45 4.99 2.24 48.31 4.14 3 0 14.19-999 ?-999 ?-999 ? O2 CAC A 1 mASP.A 75 1.64 46.24 6.40 1.68 47.10 6.91 -0.45 45.13 6.00 -0.61 45.97 5.11 0.83 45.11 6.80 0.61 45.06 8.33 2 0 17.23-999 ?-999 ?-999 ? O2 CAC A 1 mLYS.A 76 -1.37 44.22 6.32 -1.11 43.66 7.11 -3.55 45.29 5.60 -4.46 45.41 4.76 -2.63 44.06 5.57 -3.41 42.86 6.09 2 0 19.93-999 ?-999 ?-999 ? O2 CAC A 1 mLYS.A 77 -3.32 46.17 6.57 -2.58 45.90 7.19 -3.29 48.64 6.25 -3.77 49.76 6.39 -4.07 47.40 6.73 -4.50 47.56 8.19 2 0 21.48-999 ?-999 ?-999 ? O2 CAC A 1 mGLY.A 78 -2.13 48.42 5.64 -1.87 47.45 5.59 -0.52 50.26 6.14 -0.13 51.40 5.89 -1.31 49.50 5.09-999.99-999.99-999.99 1 0 18.45-999 ?-999 ?-999 ? O2 CAC A 1 mILE.A 79 -0.29 49.63 7.30 -0.70 48.72 7.36 1.93 49.70 8.19 2.15 48.50 8.07 0.50 50.23 8.36 -0.06 49.87 9.76 3 0 18.49-999 ?-999 ?-999 ? O2 CAC A 1 mTRP^A 80 2.91 50.60 8.16 2.63 51.54 8.36 4.84 49.25 8.88 4.53 49.38 10.08 4.28 50.20 7.85 5.21 51.38 7.64 3 0 15.21-999 ?-999 ?-999 ? O2 CAC A 1 mTHR^A 81 5.54 48.24 8.36 5.48 48.24 7.36 7.80 47.32 8.81 8.61 46.86 9.60 6.30 47.24 9.11 5.76 45.82 8.86 2 0 14.33-999 ?-999 ?-999 ? O2 CAC A 1 mGLU^A 82 8.17 47.97 7.71 7.40 48.26 7.14 9.73 49.51 6.55 9.00 49.77 5.59 9.56 48.21 7.35 10.17 47.03 6.57 2 0 11.00-999 ?-999 ?-999 ? O2 CAC A 1 mVAL^A 83 10.70 50.32 6.96 11.14 50.01 7.81 12.62 51.38 6.11 13.37 51.62 7.03 11.10 51.54 6.26 10.70 52.82 6.99 3 0 10.23-999 ?-999 ?-999 ? O2 CAC A 1 mASN^A 84 13.03 50.89 4.95 12.30 50.76 4.29 15.01 51.60 3.72 14.90 51.47 2.46 14.43 50.57 4.68 14.48 49.15 4.14 2 0 7.41-999 ?-999 ?-999 ? O2 CAC A 1 mCYH.A 85 15.60 52.64 4.32 15.59 52.59 5.32 17.72 53.68 3.56 18.40 54.64 3.83 16.19 53.75 3.59 15.67 55.09 4.15 2 0 8.56-999 ?-999 ?-999 ? O2 CAC A 1 mLYS.A 86 18.25 52.49 3.24 17.58 51.79 3.00 20.45 53.13 2.22 21.66 53.26 2.30 19.71 52.28 3.25 20.04 50.78 3.07 2 0 -7.03-999 ?-999 ?-999 ? O1 CAC A 1s mTYR.A 87 19.73 53.71 1.25 18.75 53.52 1.29 20.14 56.03 0.54 20.56 56.87 -0.24 20.33 54.56 0.22 19.76 54.23 -1.16 3 0 -7.69-999 ?-999 ?-999 ? O1 CAC A 1s mSER.A 88 19.48 56.34 1.65 19.13 55.54 2.14 19.29 57.71 3.64 20.31 57.43 4.24 19.32 57.74 2.08 18.10 58.39 1.41 2 0 11.09-999 ?-999 ?-999 ? O1 CAC A 1 mALA.A 89 18.15 57.97 4.26 17.42 58.24 3.64 16.50 57.77 5.94 15.72 58.22 5.07 17.99 57.87 5.72 18.58 59.11 6.45 2 0 12.84-999 ?-999 ?-999 ? O1 CAC A 1 mVAL.A 90 16.09 57.18 7.06 16.84 56.81 7.61 14.19 58.51 7.79 14.86 59.19 8.54 14.66 57.10 7.45 14.47 56.22 8.68 3 0 13.64-999 ?-999 ?-999 ? O2 CAC A 1 mPRO~A 91 13.10 58.97 7.17 12.69 58.36 6.49 12.29 60.38 9.02 11.59 59.54 9.57 12.60 60.31 7.53 11.33 60.44 6.68 3 0 16.44-999 ?-999 ?-999 ? O2 CAC A 1 mVAL~A 92 12.74 61.44 9.68 13.16 62.15 9.11 11.16 61.44 11.63 10.89 60.91 12.71 12.60 61.48 11.13 13.38 62.68 11.76 3 0 19.56-999 ?-999 ?-999 ? O2 CAC A 1 mALA~A 93 10.23 61.96 10.82 10.57 62.29 9.94 8.21 60.62 11.34 7.17 60.48 11.96 8.84 62.02 11.24 8.05 62.90 10.30 2 0 20.94-999 ?-999 ?-999 ? O2 CAC A 1 mVAL~A 94 8.84 59.61 10.73 9.67 59.87 10.25 8.67 57.52 12.13 7.98 56.57 12.54 8.35 58.24 10.79 8.94 57.43 9.60 3 0 18.30-999 ?-999 ?-999 ? O2 CAC A 1 mVAL~A 95 9.70 58.00 12.80 10.05 58.85 12.41 9.61 57.74 15.29 9.55 58.94 15.61 10.24 57.33 13.98 11.80 57.57 14.08 3 0 19.54-999 ?-999 ?-999 ? O2 CAC A 1 mPRO~A 96 9.20 56.75 16.08 9.30 55.82 15.72 9.60 57.94 18.22 10.80 57.72 18.22 8.64 57.06 17.40 8.43 55.68 18.04 3 0 22.71-999 ?-999 ?-999 ? O2 CAC A 1 mASP~A 97 9.07 58.96 18.89 8.07 59.03 18.79 10.84 59.23 20.67 11.97 59.68 20.81 9.88 59.88 19.68 8.99 60.89 20.43 2 0 25.62-999 ?-999 ?-999 ? O2 CAC A 1 mALA~A 98 10.37 58.20 21.38 9.42 57.95 21.18 12.50 56.96 21.73 13.59 56.99 22.31 11.22 57.51 22.36 10.43 56.38 23.03 2 0 26.63-999 ?-999 ?-999 ? O2 CAC A 1 mILE~A 99 12.36 56.45 20.51 11.42 56.49 20.17 14.39 57.01 19.27 15.61 56.93 19.40 13.49 55.89 19.76 12.98 55.03 18.60 3 0 23.34-999 ?-999 ?-999 ? O2 CAC A 1 mLYS~A 100 13.81 58.04 18.68 12.83 57.96 18.55 15.46 59.73 19.38 16.65 60.01 19.21 14.61 59.20 18.26 13.72 60.32 17.75 2 0 23.41-999 ?-999 ?-999 ? O2 CAC A 1 mLYS~A 101 14.84 59.92 20.53 13.87 59.66 20.50 16.65 59.55 22.19 17.74 60.01 22.55 15.51 60.45 21.72 14.48 60.64 22.82 2 0 26.91-999 ?-999 ?-999 ? O1 CAC A 1 mTYR~A 102 16.43 58.25 22.17 15.53 57.97 21.82 18.67 57.35 21.70 19.79 57.40 22.17 17.44 57.32 22.62 16.86 55.91 22.72 3 0 26.21-999 ?-999 ?-999 ? O1 CAC A 1 mVAL~A 103 18.41 57.29 20.40 17.43 57.24 20.19 20.19 58.65 19.41 21.40 58.68 19.33 19.43 57.31 19.37 18.77 57.07 17.98 3 0 23.22-999 ?-999 ?-999 ? O1 CAC A 1 mALA~A 104 19.46 59.74 19.55 18.48 59.58 19.60 21.05 61.18 20.82 22.19 61.66 20.70 20.10 61.08 19.61 19.04 62.16 19.67 2 0 25.32-999 ?-999 ?-999 ? O1 CAC A 1 mTHR~A 105 20.63 60.70 21.98 19.70 60.33 21.96 22.74 59.82 23.02 23.88 60.25 23.21 21.50 60.73 23.17 20.73 60.25 24.40 2 0 28.30-999 ?-999 ?-999 ? O1 CAC A 1 mASN~A 106 22.49 58.57 22.65 21.53 58.40 22.40 24.37 57.45 21.33 25.51 56.98 21.42 23.51 57.54 22.59 22.86 56.18 22.92 2 0 26.72-999 ?-999 ?-999 ? O1 CAC A 1 mTYR~A 107 23.84 57.92 20.20 22.92 58.28 20.32 24.28 59.22 18.14 23.68 59.22 17.07 24.56 57.90 18.90 24.10 56.69 18.08 3 0 23.83-999 ?-999 ?-999 ? O1 CAC A 1 mPRO.A 108 24.75 60.35 18.69 25.38 60.20 19.46 24.65 62.04 16.74 23.95 62.89 16.17 24.39 61.70 18.20 25.23 62.64 19.08 3 0 25.15-999 ?-999 ?-999 ? O1 CAC A 1 mASP.A 109 25.67 61.42 16.15 26.15 60.77 16.72 25.58 60.66 13.73 25.71 60.88 12.53 26.03 61.71 14.76 27.53 61.93 14.69 2 0 23.04-999 ?-999 ?-999 ? O1 CAC A 1 mALA.A 110 25.01 59.55 14.19 24.93 59.50 15.19 23.20 58.90 12.72 22.47 59.75 13.28 24.54 58.50 13.30 24.40 57.19 14.05 2 0 19.57-999 ?-999 ?-999 ? O1 CAC A 1 mLYS.A 111 22.89 58.35 11.56 23.63 57.85 11.12 20.96 57.11 10.97 21.67 56.10 11.04 21.57 58.51 11.01 21.58 59.22 9.67 2 0 17.12-999 ?-999 ?-999 ? O1 CAC A 1 mMETA 112 19.64 57.06 10.97 19.17 57.94 11.05 18.78 55.38 9.42 18.21 56.12 8.61 18.96 55.81 10.88 17.59 55.92 11.50 2 0 15.08-999 ?-999 ?-999 ? O1 CAC A 1 mLEU.A 113 19.23 54.17 9.11 19.64 53.68 9.88 17.88 52.77 7.59 17.26 52.74 6.51 19.12 53.64 7.75 20.37 52.84 7.34 3 0 11.28-999 ?-999 ?-999 ? O1 CAC A 1 mLYS.A 114 17.49 52.11 8.68 18.01 52.30 9.50 15.60 51.00 9.95 16.17 51.01 11.02 16.37 51.19 8.61 16.89 49.85 8.10 2 0 11.11-999 ?-999 ?-999 ? O1 CAC A 1 mILE.A 115 14.29 50.88 9.85 13.93 51.02 8.93 12.45 49.53 10.57 11.96 49.60 9.44 13.47 50.57 11.01 12.85 51.82 11.64 3 0 13.40-999 ?-999 ?-999 ? O2 CAC A 1 mGLU.A 116 12.24 48.51 11.40 12.80 48.53 12.23 10.48 47.26 12.41 11.01 47.52 13.48 11.26 47.47 11.11 11.94 46.15 10.78 2 0 13.58-999 ?-999 ?-999 ? O2 CAC A 1 mARG.A 117 9.26 46.78 12.31 8.92 46.67 11.38 7.51 45.37 13.24 7.11 45.14 12.10 8.50 46.46 13.51 7.76 47.67 14.04 2 0 16.85-999 ?-999 ?-999 ? O2 CAC A 1 mASP.A 118 7.15 44.69 14.32 7.72 44.86 15.12 5.09 44.23 15.48 5.12 45.42 15.90 5.99 43.77 14.30 6.43 42.30 14.34 2 0 19.01-999 ?-999 ?-999 ? O2 CAC A 1 mLYS.A 119 4.26 43.35 16.02 4.30 42.44 15.61 4.11 43.69 18.45 3.54 44.08 19.48 3.38 43.75 17.12 2.15 42.81 17.20 2 0 22.74-999 ?-999 ?-999 ? O2 CAC A 1 mHIS.A 120 5.36 43.20 18.47 5.73 42.95 17.57 7.32 43.92 19.87 7.64 44.36 20.99 6.09 43.04 19.73 6.45 41.56 19.95 3 0 23.84-999 ?-999 ?-999 ? O2 CAC A 1 mASP^A 121 8.02 44.18 18.76 7.64 43.80 17.92 9.55 45.84 17.62 8.94 45.68 16.56 9.25 44.99 18.83 10.44 44.05 18.99 2 0 21.64-999 ?-999 ?-999 ? O2 CAC A 1 mTYR^A 122 10.50 46.75 17.81 10.81 46.83 18.76 12.51 47.14 16.66 13.11 46.74 17.65 11.03 47.56 16.74 11.01 49.06 17.05 3 0 19.05-999 ?-999 ?-999 ? O2 CAC A 1 mGLU^A 123 13.06 47.15 15.45 12.41 47.33 14.72 14.98 48.12 14.44 14.45 48.41 13.40 14.48 46.92 15.24 14.75 45.63 14.47 2 0 17.01-999 ?-999 ?-999 ? O2 CAC A 1 mVAL^A 124 16.02 48.77 14.91 16.39 48.37 15.75 17.99 49.72 13.82 18.79 49.19 14.59 16.55 49.96 14.28 16.53 51.08 15.34 3 0 16.19-999 ?-999 ?-999 ? O1 CAC A 1 mLYS^A 125 18.33 50.11 12.59 17.57 50.49 12.05 20.28 51.35 11.77 19.71 52.08 10.99 19.70 49.99 12.11 19.82 49.03 10.93 2 0 13.99-999 ?-999 ?-999 ? O1 CAC A 1 mLEU^A 126 21.43 51.67 12.36 21.83 50.93 12.90 23.23 52.94 11.25 23.87 51.88 11.09 22.05 52.98 12.22 22.51 53.52 13.58 3 0 15.33-999 ?-999 ?-999 ? O1 CAC A 1 mSER.A 127 23.57 54.12 10.71 23.02 54.88 11.04 25.99 53.82 10.27 26.87 53.47 9.50 24.66 54.27 9.73 24.77 55.72 9.23 2 0 14.63-999 ?-999 ?-999 ? O1 CAC A 1 mASN.A 128 26.17 53.88 11.59 25.38 54.22 12.10 27.52 51.98 12.53 28.46 51.57 13.21 27.40 53.49 12.23 27.63 54.31 13.50 2 0 17.54-999 ?-999 ?-999 ? O1 CAC A 1 mGLY.A 129 26.61 51.17 11.98 25.92 51.65 11.43 25.88 49.17 13.40 25.71 47.96 13.54 26.62 49.72 12.18-999.99-999.99-999.99 1 0 16.15-999 ?-999 ?-999 ? O1 CAC A 1 mTRP.A 130 25.48 50.04 14.31 25.72 50.99 14.13 23.28 49.25 15.18 22.59 50.00 14.45 24.74 49.58 15.48 24.86 50.61 16.63 3 0 18.30-999 ?-999 ?-999 ? O1 CAC A 1 mGLU^A 131 22.83 48.13 15.74 23.53 47.63 16.25 20.84 47.58 17.04 21.43 47.05 17.95 21.46 47.65 15.64 21.43 46.27 15.03 2 0 17.47-999 ?-999 ?-999 ? O1 CAC A 1 mILE^A 132 19.65 48.13 17.20 19.23 48.48 16.36 17.55 47.70 18.37 16.78 48.11 17.46 19.00 48.19 18.48 18.98 49.66 19.00 3 0 20.07-999 ?-999 ?-999 ? O1 CAC A 1 mLYS^A 133 17.18 46.82 19.31 17.92 46.57 19.94 15.15 46.88 20.64 15.66 46.85 21.76 15.86 46.27 19.43 15.93 44.76 19.64 2 0 21.18-999 ?-999 ?-999 ? O2 CAC A 1 mPHE^A 134 13.95 47.40 20.41 13.67 47.35 19.45 11.82 47.20 21.48 11.33 46.83 20.41 13.13 47.98 21.46 12.71 49.40 21.10 3 0 23.35-999 ?-999 ?-999 ? O2 CAC A 1 mASP^A 135 11.23 46.99 22.66 11.78 47.26 23.46 8.89 47.55 22.51 9.31 48.68 22.30 9.88 46.40 22.73 9.61 45.62 24.03 2 0 25.15-999 ?-999 ?-999 ? O2 CAC A 1 mMETA 136 7.59 47.28 22.61 7.38 46.34 22.88 6.54 49.47 23.31 5.99 50.56 23.04 6.57 48.32 22.31 5.18 47.69 22.22 2 0 25.74-999 ?-999 ?-999 ? O2 CAC A 1 mGLN.A 137 7.15 49.23 24.46 7.53 48.31 24.53 8.60 50.93 25.45 8.95 51.74 26.32 7.25 50.21 25.52 7.04 49.50 26.88 2 0 28.70-999 ?-999 ?-999 ? O2 CAC A 1 mPHE.A 138 9.38 50.60 24.43 8.99 49.91 23.82 11.76 50.84 25.22 12.73 51.57 25.39 10.69 51.21 24.22 10.54 52.72 24.07 3 0 26.75-999 ?-999 ?-999 ? O2 CAC A 1 mASN.A 139 11.62 49.69 25.85 10.72 49.26 25.76 13.73 48.58 25.59 13.31 47.94 24.64 12.73 49.13 26.60 12.23 47.99 27.47 2 0 28.56-999 ?-999 ?-999 ? O2 CAC A 1 mVAL^A 140 15.01 48.88 25.76 15.21 49.49 26.52 16.23 46.85 25.26 16.51 46.52 26.41 16.03 48.33 24.88 17.33 49.15 24.97 3 0 26.59-999 ?-999 ?-999 ? O1 CAC A 1 mILE^A 141 15.99 45.96 24.30 15.72 46.37 23.43 17.49 43.99 24.12 18.08 43.19 24.83 16.11 44.53 24.52 15.04 43.76 23.73 3 0 26.34-999 ?-999 ?-999 ? O1 CAC A 1 mASP^A 142 18.01 44.44 23.00 17.44 45.11 22.52 19.98 45.11 21.77 19.29 45.94 21.17 19.32 43.98 22.51 19.16 42.80 21.56 2 0 24.33-999 ?-999 ?-999 ? O1 CAC A 1 mILE^A 143 21.30 45.16 21.84 21.70 44.45 22.42 23.25 45.35 20.53 23.96 44.65 21.26 22.09 46.15 21.13 22.59 47.24 22.06 3 0 23.01-999 ?-999 ?-999 ? O1 CAC A 1 mASP^A 144 23.46 45.48 19.22 22.90 46.18 18.79 25.09 45.42 17.37 24.53 46.37 16.82 24.43 44.65 18.50 23.66 43.43 17.95 2 0 21.10-999 ?-999 ?-999 ? O1 CAC A 1 mASN.A 145 26.29 44.99 16.99 26.61 44.18 17.47 27.60 44.66 14.96 27.49 44.81 13.73 27.04 45.67 15.95 28.16 46.44 16.64 2 0 19.56-999 ?-999 ?-999 ? O1 CAC A 1