HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-DEC-06 2O5A COMPND BH1328 PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; SOURCE 3 ORGANISM_TAXID: 86665; SOURCE 4 GENE: BH1328; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.BENACH,M.SU,J.SEETHARAMAN,C.H.HO,H.JANJUA,K.CUNNINGHAM,L.- AUTHOR 2 C.MA,R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM AUTHOR 4 (NESG) HET MSE A 27 8 HET MSE B 27 8 HET MN A 126 1 HET MN B 126 1 HET MN A 127 1 HET MN A 128 1 HET SO4 B 127 5 SITE 1 AC1 4 GLU A 20 HIS A 41 ASN A 43 GLU A 45 SITE 1 AC2 1 GLU B 45 SITE 1 AC3 3 SER A 2 ASP A 35 ASP A 84 SITE 1 AC4 1 HOH A3004 SITE 1 AC5 4 GLU B 45 HIS B 53 LYS B 56 HIS B 91 mSER.A 2 62.46 31.67 0.66 62.63 31.38 -0.28 62.79 33.46 2.33 62.71 34.36 1.49 62.21 32.09 2.07 62.83 31.09 3.05 2 0 -4.24-999 ?-999 ?-999 ? MN MN A 127s mASN~A 3 63.41 33.62 3.49 63.43 32.81 4.08 65.33 34.74 4.57 65.91 33.65 4.62 63.99 34.89 3.86 63.03 35.68 4.74 2 0 7.64-999 ?-999 ?-999 ? MN MN A 127 mGLN~A 4 65.80 35.84 5.14 65.21 36.64 5.04 67.09 34.99 7.10 68.14 34.79 7.70 67.07 35.86 5.85 67.45 37.30 6.22 2 0 11.16-999 ?-999 ?-999 ? MN MN A 127 mGLU~A 5 65.93 34.49 7.50 65.14 34.73 6.93 66.57 32.31 8.48 67.30 31.85 9.36 65.85 33.64 8.69 64.39 33.40 9.08 2 0 11.94-999 ?-999 ?-999 ? MN MN A 127 mLEU~A 6 66.35 31.68 7.33 65.72 32.15 6.71 68.43 30.73 6.62 69.37 30.06 7.03 66.99 30.41 7.03 66.28 29.70 5.89 3 0 10.88-999 ?-999 ?-999 ? MN MN A 127 mLEU~A 7 68.57 31.76 5.79 67.70 32.21 5.55 70.83 32.54 6.42 71.98 32.11 6.40 69.86 32.19 5.29 69.68 33.40 4.36 3 0 11.81-999 ?-999 ?-999 ? MN MN A 127 mGLN~A 8 70.37 33.32 7.39 69.43 33.62 7.29 71.52 32.43 9.34 72.56 32.32 9.98 71.23 33.68 8.52 70.56 34.71 9.43 2 0 15.10-999 ?-999 ?-999 ? MN MN A 127 mLEU~A 9 70.57 31.50 9.31 69.78 31.73 8.75 71.82 29.43 9.40 72.63 28.82 10.10 70.70 30.25 10.04 69.38 29.47 9.97 3 0 14.88-999 ?-999 ?-999 ? MN MN A 128 mALA~A 10 71.86 29.43 8.07 71.14 29.98 7.64 74.22 29.40 7.39 75.26 28.75 7.50 72.87 28.70 7.32 72.43 28.54 5.88 2 0 15.53-999 ?-999 ?-999 ? MN MN A 127 mVAL~A 11 74.20 30.73 7.32 73.29 31.13 7.23 76.17 31.29 8.68 77.39 31.16 8.70 75.43 31.51 7.36 75.15 33.03 7.20 3 0 17.56-999 ?-999 ?-999 ? MN MN A 127 mASN~A 12 75.43 31.26 9.78 74.45 31.39 9.62 76.61 29.65 11.20 77.79 29.49 11.53 76.02 31.05 11.09 74.96 31.25 12.19 2 0 18.97-999 ?-999 ?-999 ? MN MN A 128 mALA~A 13 75.80 28.64 10.91 74.87 28.91 10.66 77.57 27.13 10.23 78.57 26.66 10.77 76.25 27.25 10.97 75.21 26.34 10.34 2 0 17.72-999 ?-999 ?-999 ? MN MN A 128 mVAL~A 14 77.57 27.56 8.97 76.68 27.91 8.67 79.89 28.36 8.72 81.06 28.06 8.51 78.75 27.52 8.12 78.41 28.04 6.70 3 0 20.50-999 ?-999 ?-999 ? MN MN A 126 mASP~A 15 79.53 29.40 9.47 78.54 29.51 9.56 81.16 29.69 11.34 82.32 29.97 11.64 80.51 30.28 10.09 79.87 31.62 10.44 2 0 22.74-999 ?-999 ?-999 ? MN MN A 126 mASP~A 16 80.40 28.87 12.07 79.48 28.73 11.72 82.08 27.31 12.95 82.97 27.10 13.77 80.92 28.25 13.28 79.81 27.47 13.99 2 0 21.77-999 ?-999 ?-999 ? MN MN A 128 mLYS~A 17 82.05 26.75 11.75 81.27 27.02 11.19 84.22 26.46 10.54 85.09 25.77 10.01 83.08 25.81 11.32 82.46 24.70 10.47 2 0 19.36-999 ?-999 ?-999 ? MN MN A 126 mLYS.A 18 84.21 27.79 10.46 83.43 28.21 10.91 85.25 28.47 8.25 86.30 28.59 7.61 85.26 28.54 9.77 86.64 28.08 10.26 2 0 19.82-999 ?-999 ?-999 ? MN MN A 126 mALA.A 19 84.08 28.28 7.65 83.29 28.19 8.26 84.47 29.54 5.62 84.05 30.60 6.08 84.00 28.21 6.19 82.59 27.93 5.74 2 0 18.00-999 ?-999 ?-999 ? MN MN A 126 mGLU^A 20 85.33 29.48 4.61 85.56 28.56 4.32 85.15 31.14 2.72 84.53 30.34 2.02 85.86 30.69 4.00 87.36 30.50 3.73 2 0 -18.97-999 ?-999 ?-999 ? MN MN A 126s mGLN^A 21 85.26 32.44 2.44 85.80 32.94 3.12 83.16 32.80 1.14 82.68 32.41 0.08 84.66 33.06 1.27 85.37 32.60 0.00 2 0 20.85-999 ?-999 ?-999 ? MN MN A 126 mVAL^A 22 82.43 33.02 2.23 82.95 33.33 3.02 80.30 33.84 1.34 80.48 35.05 1.51 80.99 32.81 2.24 80.41 32.94 3.66 3 0 21.10-999 ?-999 ?-999 ? MN MN A 127 mVAL^A 23 79.51 33.34 0.39 79.47 32.35 0.37 77.36 33.71 -0.73 77.13 32.52 -0.95 78.79 34.20 -0.53 79.48 34.26 -1.91 3 0 18.79-999 ?-999 ?-999 ? MN MN A 127 mALA^A 24 76.41 34.63 -0.63 76.74 35.55 -0.43 74.58 34.80 -2.19 75.05 35.84 -2.65 75.01 34.30 -0.82 74.16 34.95 0.26 2 0 15.09-999 ?-999 ?-999 ? MN MN A 127 mLEU^A 25 73.70 34.05 -2.84 73.41 33.23 -2.36 71.71 34.50 -4.18 71.03 33.53 -3.86 73.23 34.43 -4.16 73.72 33.43 -5.21 3 0 13.63-999 ?-999 ?-999 ? MN MN A 127 mASN^A 26 71.19 35.66 -4.56 71.86 36.37 -4.78 69.26 35.17 -5.90 69.52 35.63 -7.01 69.75 35.86 -4.63 69.42 37.36 -4.67 2 0 11.08-999 ?-999 ?-999 ? MN MN A 127 mMETA 27 68.61 34.04 -5.77 68.29 33.82 -4.85 67.03 33.44 -7.37 66.37 32.63 -7.90 68.41 33.19 -6.89 68.68 31.73 -6.61 2 0 9.97-999 ?-999 ?-999 ? MN MN A 127 mLYS.A 28 66.68 34.68 -7.25 67.46 35.31 -7.26 65.06 35.74 -8.47 65.52 36.79 -8.79 65.36 35.14 -7.12 65.38 36.19 -6.01 2 0 8.62-999 ?-999 ?-999 ? MN MN A 127 mGLY.A 29 64.29 35.06 -9.30 63.85 34.26 -8.88 64.87 34.49 -11.58 64.81 34.49 -12.81 64.12 35.45 -10.68-999.99-999.99-999.99 1 0 10.88-999 ?-999 ?-999 ? MN MN A 127 mILE.A 30 65.60 33.67 -10.90 65.42 33.70 -9.92 66.22 31.33 -11.34 66.19 30.56 -12.30 66.58 32.78 -11.52 67.96 33.08 -10.94 3 0 11.93-999 ?-999 ?-999 ? MN MN A 127 mSER.A 31 65.94 30.95 -10.10 66.00 31.67 -9.41 64.17 29.49 -9.22 63.56 30.50 -8.89 65.57 29.57 -9.80 66.58 28.95 -8.84 2 0 9.89-999 ?-999 ?-999 ? MN MN A 127 mLEU.A 32 63.69 28.25 -9.10 64.32 27.54 -9.41 62.44 26.95 -7.45 63.51 26.69 -6.91 62.36 27.98 -8.58 61.47 27.44 -9.70 3 0 7.90-999 ?-999 ?-999 ? MN MN A 127 mASP.A 35 65.44 30.68 -3.66 65.41 29.72 -3.95 66.92 32.49 -2.98 67.37 33.54 -3.43 65.48 32.08 -3.25 64.64 32.28 -1.99 2 0 -5.56-999 ?-999 ?-999 ? MN MN A 127s mPHE^A 36 67.64 31.66 -2.23 67.14 30.85 -1.93 69.91 30.70 -2.08 69.50 29.57 -1.81 69.03 31.93 -1.89 69.15 32.41 -0.45 3 0 8.78-999 ?-999 ?-999 ? MN MN A 127 mPHE^A 37 71.14 30.94 -2.54 71.30 31.91 -2.73 73.35 30.38 -1.95 73.92 31.43 -2.25 72.14 29.91 -2.74 72.51 29.80 -4.22 3 0 11.93-999 ?-999 ?-999 ? MN MN A 127 mLEU^A 38 73.74 29.62 -0.93 73.19 28.80 -0.79 76.13 29.23 -0.48 76.14 28.00 -0.45 74.87 30.01 -0.09 74.54 29.76 1.38 3 0 14.66-999 ?-999 ?-999 ? MN MN A 127 mILE^A 39 77.19 29.96 -0.83 77.03 30.94 -0.79 79.61 29.64 -0.28 79.72 30.72 0.31 78.46 29.36 -1.23 78.84 29.80 -2.64 3 0 18.21-999 ?-999 ?-999 ? MN MN A 127 mCYH^A 40 80.47 28.65 -0.15 80.25 27.84 -0.69 82.52 27.53 0.41 82.16 26.68 -0.41 81.64 28.74 0.70 81.22 28.74 2.17 2 0 17.68-999 ?-999 ?-999 ? MN MN A 126 mHIS^A 41 83.66 27.46 1.08 83.84 28.21 1.72 85.40 25.99 2.06 85.55 26.79 2.99 84.56 26.35 0.85 85.48 26.66 -0.34 3 0 -14.43-999 ?-999 ?-999 ? MN MN A 126s mGLY^A 42 85.94 24.78 2.04 85.71 24.24 1.23 88.18 24.12 2.52 88.32 24.03 1.30 86.79 24.31 3.11-999.99-999.99-999.99 1 0 12.61-999 ?-999 ?-999 ? MN MN A 126 mASN.A 43 89.19 24.06 3.38 88.94 24.13 4.34 91.02 22.45 2.86 92.14 22.15 2.44 90.56 23.90 2.90 91.51 24.72 3.77 2 0 -12.01-999 ?-999 ?-999 ? MN MN A 126s mSER~A 44 90.14 21.55 3.29 89.28 21.93 3.61 89.12 19.38 3.27 88.08 19.95 3.59 90.44 20.12 3.29 91.23 19.73 4.55 2 0 8.90-999 ?-999 ?-999 ? MN MN A 126 mGLU~A 45 89.15 18.10 2.91 90.06 17.75 2.68 87.33 17.14 4.24 86.12 16.95 4.38 87.93 17.32 2.85 88.20 15.97 2.19 2 0 -6.52-999 ?-999 ?-999 ? MN MN A 126s mLYS~A 46 88.17 17.23 5.27 89.13 17.38 5.02 86.97 18.37 7.05 85.98 18.33 7.78 87.70 17.10 6.64 88.86 16.86 7.61 2 0 9.53-999 ?-999 ?-999 ? MN MN A 126 mGLN~A 47 87.48 19.51 6.59 88.28 19.41 6.01 85.56 20.97 6.17 84.61 21.54 6.68 86.86 20.79 6.93 87.80 21.95 6.59 2 0 11.97-999 ?-999 ?-999 ? MN MN A 126 mVAL~A 48 85.52 20.47 4.93 86.37 20.04 4.63 83.18 19.78 4.74 82.04 20.23 4.76 84.32 20.57 4.11 84.58 20.05 2.68 3 0 10.81-999 ?-999 ?-999 ? MN MN A 126 mGLN~A 49 83.51 18.59 5.25 84.47 18.35 5.16 82.08 18.32 7.24 80.94 18.14 7.66 82.51 17.75 5.89 83.05 16.33 6.06 2 0 11.26-999 ?-999 ?-999 ? MN MN A 126 mALA~A 50 83.00 19.00 7.92 83.90 19.06 7.47 81.62 20.66 9.01 80.66 20.75 9.77 82.69 19.59 9.21 83.94 20.22 9.81 2 0 14.41-999 ?-999 ?-999 ? MN MN A 126 mILE~A 51 81.79 21.45 7.95 82.61 21.25 7.42 79.50 21.91 7.27 78.47 22.29 7.84 80.85 22.51 7.62 81.34 23.31 6.41 3 0 15.81-999 ?-999 ?-999 ? MN MN A 126 mALA~A 52 79.51 20.97 6.33 80.41 20.77 5.96 77.55 19.67 7.05 76.32 19.64 7.06 78.29 20.32 5.89 78.62 19.28 4.84 2 0 15.24-999 ?-999 ?-999 ? MN MN A 126 mHIS~A 53 78.29 19.16 8.02 79.28 19.26 7.90 77.07 19.49 10.15 75.99 19.24 10.70 77.68 18.50 9.17 78.71 17.62 9.89 3 0 16.84-999 ?-999 ?-999 ? MN MN A 126 mGLU~A 54 77.74 20.62 10.38 78.60 20.69 9.87 75.92 22.18 10.73 75.02 22.55 11.48 77.23 21.63 11.29 78.24 22.77 11.46 2 0 17.74-999 ?-999 ?-999 ? MN MN A 128 mLEU~A 55 75.84 22.23 9.40 76.65 21.91 8.92 73.53 21.70 8.94 72.37 22.07 9.18 74.64 22.72 8.73 74.90 22.91 7.24 3 0 16.43-999 ?-999 ?-999 ? MN MN A 128 mLYS~A 56 73.88 20.42 8.86 74.85 20.28 8.65 72.48 19.35 10.52 71.29 19.27 10.82 72.92 19.35 9.06 73.56 18.00 8.72 2 0 15.00-999 ?-999 ?-999 ? MN MN A 128 mLYS~A 57 73.46 19.44 11.42 74.37 19.49 11.02 72.25 20.60 13.21 71.27 20.41 13.91 73.20 19.45 12.85 74.52 19.59 13.60 2 0 13.66-999 ?-999 ?-999 ? MN MN A 128 mVAL~A 58 72.56 21.80 12.71 73.39 21.81 12.15 70.36 22.87 12.35 69.37 23.34 12.91 71.74 22.98 12.98 72.43 24.27 12.46 3 0 12.04-999 ?-999 ?-999 ? MN MN A 128 mALA~A 59 70.29 22.25 11.17 71.16 21.92 10.83 68.05 21.20 11.22 66.84 21.40 11.17 69.02 22.10 10.47 69.27 21.55 9.07 2 0 10.75-999 ?-999 ?-999 ? MN MN A 128 mGLN~A 60 68.59 20.21 11.92 69.59 20.17 11.88 67.37 19.82 14.05 66.46 19.30 14.69 67.77 19.27 12.68 68.50 17.94 12.82 2 0 8.91-999 ?-999 ?-999 ? MN MN A 128 mGLU~A 61 68.07 20.86 14.49 68.79 21.17 13.87 66.57 22.41 15.56 65.60 22.38 16.32 67.76 21.49 15.77 68.94 22.33 16.27 2 0 7.47-999 ?-999 ?-999 ? MN MN A 128 mGLN~A 62 66.66 23.23 14.52 67.51 23.13 14.00 64.42 23.47 13.56 63.38 24.08 13.31 65.62 24.19 14.18 66.17 25.23 13.21 2 0 6.28-999 ?-999 ?-999 ? MN MN A 128 mGLY.A 63 64.59 22.18 13.30 65.49 21.81 13.54 63.25 21.73 11.25 62.10 21.83 10.84 63.52 21.39 12.71-999.99-999.99-999.99 1 0 5.24-999 ?-999 ?-999 ? MN MN A 128 mILE.A 64 64.32 21.89 10.48 65.20 21.78 10.95 64.48 20.97 8.23 65.52 20.33 8.37 64.20 22.21 9.06 65.18 23.33 8.66 3 0 8.69-999 ?-999 ?-999 ? MN MN A 128 mGLU.A 65 63.61 20.65 7.30 62.85 21.30 7.18 64.78 19.60 5.49 64.70 20.45 4.67 63.75 19.47 6.54 62.47 19.09 5.86 2 0 11.15-999 ?-999 ?-999 ? MN MN A 128 mILE.A 66 65.75 18.71 5.52 65.67 18.04 6.26 66.32 17.92 3.33 66.14 16.71 3.41 66.82 18.71 4.53 68.11 18.05 5.07 3 0 14.29-999 ?-999 ?-999 ? MN MN A 128 mLYS.A 67 66.09 18.63 2.23 66.29 19.60 2.31 66.66 17.19 0.29 66.38 16.11 -0.22 65.59 18.00 1.02 65.00 19.07 0.10 2 0 14.20-999 ?-999 ?-999 ? MN MN A 127 mARG^A 68 67.88 17.72 0.26 67.96 18.61 0.72 70.31 17.22 0.31 70.53 18.19 1.02 68.98 17.04 -0.40 69.12 17.53 -1.85 2 0 16.41-999 ?-999 ?-999 ? MN MN A 127 mLEU^A 69 71.19 16.26 0.09 70.85 15.53 -0.50 73.33 15.31 -0.23 73.15 14.10 -0.16 72.54 16.27 0.65 72.53 15.79 2.10 3 0 17.15-999 ?-999 ?-999 ? MN MN A 126 mGLU^A 70 74.20 15.88 -1.06 74.26 16.88 -1.00 76.46 15.45 -2.00 76.83 16.61 -1.83 74.98 15.07 -1.98 74.40 15.21 -3.39 2 0 14.35-999 ?-999 ?-999 ? MN MN A 126 mGLY.A 71 77.31 14.44 -2.20 76.88 13.54 -2.30 79.41 14.80 -0.89 80.54 15.29 -0.81 78.74 14.66 -2.24-999.99-999.99-999.99 1 0 10.59-999 ?-999 ?-999 ? MN MN A 126 mTYR.A 72 78.74 14.37 0.17 77.83 13.98 -0.04 80.54 13.59 1.68 81.58 14.06 2.14 79.29 14.47 1.51 78.25 14.07 2.56 3 0 10.53-999 ?-999 ?-999 ? MN MN A 126 mGLU.A 73 80.42 12.31 1.32 79.52 12.06 0.97 82.79 11.90 0.73 83.86 11.99 1.33 81.55 11.39 1.44 81.19 10.01 0.88 2 0 8.44-999 ?-999 ?-999 ? MN MN A 126 mGLN.A 74 82.64 12.24 -0.54 81.72 12.12 -0.90 84.30 14.06 -0.82 85.50 14.34 -0.94 83.76 12.74 -1.34 83.33 12.87 -2.80 2 0 5.44-999 ?-999 ?-999 ? MN MN A 126 mALA.A 75 83.42 14.88 -0.25 82.49 14.52 -0.24 84.53 17.08 -0.67 85.49 17.76 -0.30 83.80 16.17 0.31 84.65 15.96 1.56 2 0 6.62-999 ?-999 ?-999 ? MN MN A 126 mARG.A 76 84.07 17.10 -1.92 83.30 16.49 -2.08 83.66 19.05 -3.25 84.01 20.21 -3.47 84.68 17.96 -2.93 85.00 17.16 -4.20 2 0 6.84-999 ?-999 ?-999 ? MN MN A 126 mTRP^A 77 82.40 18.65 -3.27 82.28 17.67 -3.08 80.05 18.99 -2.87 79.34 18.16 -3.43 81.29 19.55 -3.54 81.06 19.67 -5.05 3 0 10.43-999 ?-999 ?-999 ? MN MN A 126 mVAL^A 78 79.79 19.46 -1.65 80.46 20.13 -1.32 77.48 19.98 -1.07 77.62 21.19 -0.87 78.64 19.01 -0.88 78.97 18.92 0.62 3 0 12.20-999 ?-999 ?-999 ? MN MN A 126 mLEU^A 79 76.32 19.44 -1.45 76.36 18.45 -1.58 74.11 19.91 -0.59 73.71 18.75 -0.45 75.13 20.25 -1.66 74.56 19.99 -3.06 3 0 15.83-999 ?-999 ?-999 ? MN MN A 126 mILE^A 80 73.70 20.91 0.18 74.13 21.79 -0.03 71.48 21.52 0.89 71.48 22.75 1.00 72.72 20.72 1.24 73.26 21.21 2.60 3 0 16.31-999 ?-999 ?-999 ? MN MN A 127 mASP^A 81 70.43 20.83 0.47 70.57 19.85 0.43 68.30 21.68 1.33 67.77 20.72 1.88 69.18 21.49 0.10 68.43 20.66 -0.94 2 0 13.06-999 ?-999 ?-999 ? MN MN A 127 mLEU.A 82 68.14 22.93 1.76 68.63 23.62 1.22 65.98 23.85 2.50 65.23 24.35 3.34 67.32 23.25 2.92 68.06 24.22 3.84 3 0 11.32-999 ?-999 ?-999 ? MN MN A 127 mGLY.A 83 65.69 23.79 1.21 66.38 23.35 0.63 64.61 25.70 0.07 65.15 25.82 -1.03 64.44 24.33 0.71-999.99-999.99-999.99 1 0 8.11-999 ?-999 ?-999 ? MN MN A 127 mASP.A 84 64.15 26.73 0.77 63.73 26.49 1.64 65.72 28.49 0.11 66.04 29.42 -0.64 64.26 28.09 0.27 63.57 29.05 1.23 2 0 -5.19-999 ?-999 ?-999 ? MN MN A 127s mVAL^A 85 66.59 27.79 0.82 66.18 27.09 1.40 68.77 26.76 0.42 68.45 25.69 0.94 68.03 28.05 0.76 68.58 28.60 2.10 3 0 8.55-999 ?-999 ?-999 ? MN MN A 127 mVAL^A 86 69.75 26.88 -0.47 69.87 27.80 -0.82 72.01 26.10 -0.65 72.51 27.07 -1.23 70.56 25.74 -0.88 70.34 25.40 -2.37 3 0 11.50-999 ?-999 ?-999 ? MN MN A 127 mVAL^A 87 72.69 25.33 0.19 72.17 24.58 0.58 75.04 24.74 -0.32 74.82 23.55 -0.51 74.09 25.60 0.50 74.38 25.37 1.99 3 0 14.91-999 ?-999 ?-999 ? MN MN A 127 mHIS^A 88 76.11 25.37 -0.80 76.15 26.34 -0.57 78.47 24.81 -0.86 79.04 25.90 -0.78 77.14 24.68 -1.58 77.26 25.29 -2.97 3 0 16.82-999 ?-999 ?-999 ? MN MN A 126 mVAL^A 89 78.97 23.70 -0.33 78.40 22.89 -0.47 81.30 23.03 -0.50 81.33 21.81 -0.63 80.24 23.69 0.37 80.13 22.93 1.71 3 0 14.15-999 ?-999 ?-999 ? MN MN A 126 mPHE^A 90 82.17 23.84 -1.09 82.04 24.81 -0.89 84.55 23.13 -1.22 84.78 23.67 -0.14 83.23 23.33 -1.95 83.50 24.28 -3.12 3 0 11.97-999 ?-999 ?-999 ? MN MN A 126 mHIS^A 91 85.42 22.34 -1.84 85.07 21.94 -2.69 87.56 23.14 -2.08 87.40 23.29 -3.29 86.75 22.09 -1.33 87.21 20.68 -1.70 3 0 9.48-999 ?-999 ?-999 ? MN MN A 126 mLYS.A 92 88.40 23.88 -1.37 88.45 23.65 -0.40 89.81 24.55 -3.35 90.08 25.41 -4.18 89.19 24.94 -2.00 90.29 25.42 -1.04 2 0 12.00-999 ?-999 ?-999 ? MN MN A 126 mASP.A 93 90.02 23.25 -3.56 89.74 22.65 -2.81 89.60 22.32 -5.87 90.00 21.87 -6.95 90.61 22.78 -4.81 91.59 21.63 -4.54 2 0 10.39-999 ?-999 ?-999 ? MN MN A 126 mGLU~A 94 88.31 22.44 -5.57 88.12 22.82 -4.67 87.22 23.01 -7.69 87.11 24.22 -7.49 87.28 22.03 -6.53 85.92 21.94 -5.84 2 0 10.42-999 ?-999 ?-999 ? MN MN A 126 mARG~A 95 87.29 22.50 -8.92 87.36 21.50 -8.94 85.91 24.01 -10.40 85.87 25.18 -10.77 87.25 23.34 -10.11 87.69 22.54 -11.34 2 0 13.45-999 ?-999 ?-999 ? MN MN A 126 mALA~A 96 84.82 23.27 -10.22 84.99 22.33 -9.92 83.26 25.02 -9.55 82.34 25.81 -9.75 83.49 23.83 -10.47 82.43 22.77 -10.24 2 0 15.03-999 ?-999 ?-999 ? MN MN A 126 mTYR~A 97 84.12 25.14 -8.54 84.82 24.43 -8.52 84.59 27.52 -8.12 84.29 28.60 -7.61 84.04 26.22 -7.56 84.80 25.81 -6.30 3 0 15.36-999 ?-999 ?-999 ? MN MN A 126 mTYR~A 98 85.39 27.42 -9.18 85.56 26.49 -9.49 85.29 28.90 -11.14 85.61 29.88 -11.81 85.97 28.60 -9.80 87.48 28.42 -10.00 3 0 15.71-999 ?-999 ?-999 ? MN MN B 126 mASN.A 99 84.36 28.03 -11.50 84.23 27.28 -10.86 82.14 28.42 -12.34 81.24 28.41 -13.18 83.59 28.17 -12.73 83.69 26.91 -13.58 2 0 15.08-999 ?-999 ?-999 ? MN MN B 126 mLEU.A 100 81.93 28.63 -11.05 82.76 28.61 -10.49 80.12 30.23 -11.04 79.01 30.67 -10.73 80.61 28.89 -10.50 80.69 28.91 -8.98 3 0 18.84-999 ?-999 ?-999 ? MN MN B 126 mGLU.A 101 80.96 30.86 -11.84 81.83 30.38 -11.99 79.69 31.89 -13.60 78.63 32.51 -13.68 80.65 32.14 -12.45 81.95 32.79 -12.95 2 0 18.90-999 ?-999 ?-999 ? MN MN B 126 mLYS.A 102 80.06 30.97 -14.49 80.95 30.55 -14.31 77.81 30.40 -15.10 76.86 31.03 -15.55 79.22 30.61 -15.63 79.72 29.33 -16.28 2 0 18.05-999 ?-999 ?-999 ? MN MN B 126 mLEU.A 103 77.70 29.49 -14.14 78.56 29.05 -13.88 75.94 30.40 -12.74 76.75 31.19 -12.26 76.42 29.19 -13.52 76.57 28.04 -12.52 3 0 20.15-999 ?-999 ?-999 ? MN MN A 127 mTRP.A 104 74.63 30.53 -12.59 74.08 29.82 -13.02 74.88 32.92 -12.14 75.42 33.06 -13.23 74.10 31.64 -11.82 74.21 31.32 -10.32 3 0 17.21-999 ?-999 ?-999 ? MN MN A 127 mPRO.A 108 74.17 37.72 -9.23 74.66 37.12 -9.86 73.64 38.19 -6.86 72.90 37.34 -6.36 73.46 38.62 -8.31 72.01 38.49 -8.78 3 0 16.66-999 ?-999 ?-999 ? MN MN A 127 mTHR.A 109 74.61 38.80 -6.18 75.11 39.49 -6.71 73.94 39.14 -3.81 73.10 39.95 -4.20 74.89 38.47 -4.79 76.33 38.86 -4.41 2 0 16.73-999 ?-999 ?-999 ? MN MN A 127 mVAL.A 110 74.08 38.79 -2.54 74.81 38.12 -2.39 74.13 39.92 -0.37 74.94 39.21 0.23 73.26 39.34 -1.47 72.34 38.25 -0.86 3 0 15.43-999 ?-999 ?-999 ? MN MN A 127 mGLU.A 111 73.96 41.21 -0.11 73.27 41.65 -0.67 74.31 41.40 2.30 73.47 42.01 2.96 74.73 41.90 0.92 74.50 43.40 0.81 2 0 18.28-999 ?-999 ?-999 ? MN MN A 127 mLEU.A 112 74.89 40.28 2.72 75.55 39.90 2.08 74.46 40.69 5.15 73.44 40.75 5.83 74.58 39.67 4.02 75.64 38.64 4.39 3 0 17.63-999 ?-999 ?-999 ? MN MN A 127 mGLU.A 113 75.51 41.48 5.34 76.27 41.31 4.71 74.53 43.59 6.00 74.91 44.72 5.69 75.53 42.50 6.38 76.94 43.08 6.50 2 0 20.69-999 ?-999 ?-999 ? MN MN A 127 mGLY.A 114 73.25 43.24 6.00 73.07 42.29 6.27 70.93 43.51 5.20 70.43 43.83 4.10 72.21 44.19 5.64-999.99-999.99-999.99 1 0 19.21-999 ?-999 ?-999 ? MN MN A 127 mASN~B 3 61.73 27.23 -27.75 62.14 28.14 -27.66 62.08 24.96 -28.67 63.26 25.26 -28.78 61.12 25.87 -27.89 59.78 25.99 -28.61 2 0 26.85-999 ?-999 ?-999 ? MN MN A 127 mGLN~B 4 61.56 23.86 -29.20 60.59 23.73 -29.05 63.06 23.57 -31.18 63.95 22.99 -31.79 62.40 22.93 -29.96 61.59 21.71 -30.40 2 0 29.60-999 ?-999 ?-999 ? MN MN A 127 mGLU~B 5 62.62 24.78 -31.53 61.89 25.14 -30.95 64.62 25.90 -32.44 65.48 25.69 -33.29 63.17 25.48 -32.68 62.32 26.70 -33.03 2 0 31.61-999 ?-999 ?-999 ? O2 SO4 B 127 mLEU~B 6 64.88 26.51 -31.28 64.08 26.63 -30.69 67.01 25.69 -30.55 68.17 25.52 -30.93 66.23 26.94 -30.95 66.21 27.92 -29.77 3 0 28.75-999 ?-999 ?-999 ? O2 SO4 B 127 mLEU~B 7 66.35 24.83 -29.78 65.42 25.11 -29.57 67.43 22.70 -30.45 68.55 22.19 -30.41 66.95 23.59 -29.30 65.95 22.83 -28.43 3 0 27.12-999 ?-999 ?-999 ? O2 SO4 B 127 mGLN~B 8 66.59 22.50 -31.46 65.70 22.95 -31.36 68.07 22.41 -33.38 68.90 21.78 -34.03 66.98 21.69 -32.60 65.79 21.45 -33.55 2 0 27.33-999 ?-999 ?-999 ? O2 SO4 B 127 mLEU~B 9 68.06 23.73 -33.29 67.32 24.10 -32.73 70.40 24.34 -33.30 71.43 24.26 -33.97 69.04 24.56 -33.97 68.64 26.03 -33.86 3 0 26.11-999 ?-999 ?-999 ? O2 SO4 B 127 mALA~B 10 70.38 24.23 -31.98 69.47 24.31 -31.57 72.07 22.57 -31.30 73.27 22.31 -31.38 71.60 24.02 -31.20 71.35 24.39 -29.75 2 0 22.94-999 ?-999 ?-999 ? O2 SO4 B 127 mVAL~B 11 71.13 21.64 -31.30 70.19 21.99 -31.23 72.17 19.91 -32.70 73.13 19.14 -32.72 71.46 20.22 -31.39 70.19 19.34 -31.28 3 0 22.60-999 ?-999 ?-999 ? O2 SO4 B 127 mASN~B 12 71.69 20.50 -33.79 70.91 21.09 -33.63 73.70 20.87 -35.15 74.66 20.17 -35.49 72.29 20.28 -35.10 71.43 20.92 -36.19 2 0 22.83-999 ?-999 ?-999 ? O2 SO4 B 127 mALA~B 13 73.82 22.15 -34.83 72.96 22.60 -34.59 76.13 21.96 -34.09 77.19 21.63 -34.62 75.12 22.83 -34.83 74.99 24.18 -34.15 2 0 20.43-999 ?-999 ?-999 ? O2 SO4 B 127 mVAL~B 14 75.79 21.60 -32.86 74.90 21.95 -32.57 76.87 19.39 -32.66 77.91 18.77 -32.44 76.63 20.76 -32.02 75.99 20.59 -30.62 3 0 17.77-999 ?-999 ?-999 ? O2 SO4 B 127 mASP~B 15 75.91 18.94 -33.46 75.14 19.56 -33.56 76.90 17.66 -35.36 77.53 16.65 -35.70 76.01 17.64 -34.13 74.61 17.15 -34.52 2 0 19.03-999 ?-999 ?-999 ? O2 SO4 B 127 mASP~B 16 76.96 18.80 -36.04 76.40 19.54 -35.67 79.27 18.78 -36.89 80.06 18.33 -37.72 77.79 18.93 -37.23 77.55 20.29 -37.89 2 0 18.84-999 ?-999 ?-999 ? O2 SO4 B 127 mLYS~B 17 79.63 19.15 -35.66 78.87 19.48 -35.09 81.35 17.78 -34.47 82.44 17.65 -33.91 81.01 19.07 -35.21 81.33 20.28 -34.32 2 0 15.03-999 ?-999 ?-999 ? O2 SO4 B 127 mLYS.B 18 80.41 16.84 -34.45 79.56 17.10 -34.91 80.62 15.55 -32.28 81.29 14.73 -31.66 80.61 15.54 -33.80 81.92 14.92 -34.29 2 0 15.07-999 ?-999 ?-999 ? O2 SO4 B 127 mALA.B 19 79.88 16.47 -31.66 79.39 17.09 -32.27 79.24 15.21 -29.69 78.21 14.76 -30.18 79.84 16.51 -30.20 79.00 17.68 -29.74 2 0 14.34-999 ?-999 ?-999 ? O2 SO4 B 127 mGLU^B 20 79.89 14.62 -28.69 80.70 15.11 -28.37 78.58 13.47 -26.88 78.68 14.43 -26.12 79.43 13.35 -28.14 80.64 12.45 -27.87 2 0 14.85-999 ?-999 ?-999 ? O3 SO4 B 127 mGLN^B 21 77.74 12.46 -26.67 77.78 11.76 -27.38 75.96 13.61 -25.34 75.88 14.18 -24.25 76.84 12.38 -25.52 77.64 12.13 -24.24 2 0 17.47-999 ?-999 ?-999 ? O3 SO4 B 127 mVAL^B 22 75.30 14.02 -26.42 75.46 13.47 -27.24 73.19 14.90 -25.53 72.47 13.93 -25.75 74.43 15.19 -26.38 73.96 15.59 -27.80 3 0 19.38-999 ?-999 ?-999 ? O3 SO4 B 127 mVAL^B 23 72.96 15.77 -24.55 73.63 16.51 -24.48 71.15 16.97 -23.42 71.81 17.97 -23.13 71.82 15.63 -23.65 72.25 15.06 -22.28 3 0 21.94-999 ?-999 ?-999 ? O4 SO4 B 127 mALA^B 24 69.83 16.99 -23.55 69.42 16.12 -23.81 68.37 18.09 -21.99 67.99 17.00 -21.57 69.06 18.21 -23.34 68.03 18.39 -24.44 2 0 24.50-999 ?-999 ?-999 ? O4 SO4 B 127 mLEU^B 25 68.22 19.22 -21.31 68.58 20.03 -21.76 66.45 20.25 -19.97 66.66 21.43 -20.23 67.58 19.23 -20.00 68.61 19.56 -18.91 3 0 23.03-999 ?-999 ?-999 ? MN MN A 127 mASN^B 26 65.25 19.77 -19.66 65.22 18.79 -19.48 64.17 21.40 -18.26 63.98 20.82 -17.19 64.09 20.65 -19.58 62.81 19.83 -19.64 2 0 21.11-999 ?-999 ?-999 ? MN MN A 127 mMETB 27 64.46 22.70 -18.34 64.58 23.04 -19.27 63.26 24.16 -16.72 63.24 25.02 -15.84 64.58 23.52 -17.15 65.63 24.62 -17.38 2 0 17.80-999 ?-999 ?-999 ? MN MN A 127 mLYS.B 28 62.17 23.76 -17.34 62.34 23.12 -18.08 60.54 23.87 -15.53 60.47 22.72 -15.20 60.86 24.24 -16.94 59.78 23.70 -17.88 2 0 16.81-999 ?-999 ?-999 ? MN MN A 127 mGLY.B 29 60.36 24.87 -14.70 60.42 25.78 -15.11 61.36 24.46 -12.50 61.33 24.06 -11.34 60.08 24.59 -13.31-999.99-999.99-999.99 1 0 13.37-999 ?-999 ?-999 ? MN MN A 127 mILE.B 30 62.48 24.81 -13.12 62.35 25.13 -14.06 64.55 26.04 -12.59 65.07 26.56 -11.61 63.79 24.73 -12.47 64.67 23.65 -13.11 3 0 13.04-999 ?-999 ?-999 ? MN MN A 127 mSER.B 31 64.64 26.55 -13.82 64.18 26.01 -14.53 64.42 28.83 -14.71 63.25 28.55 -14.99 65.35 27.80 -14.08 66.54 27.53 -15.00 2 0 13.87-999 ?-999 ?-999 ? MN MN A 127 mLEU.B 32 64.93 30.03 -14.96 65.90 30.14 -14.71 64.78 31.73 -16.76 65.96 32.09 -16.72 64.11 31.08 -15.56 63.78 32.13 -14.51 3 0 14.53-999 ?-999 ?-999 ? MN MN A 127 mASP.B 35 64.59 27.23 -19.82 64.94 27.82 -19.08 64.85 25.09 -21.10 64.41 24.04 -20.72 64.10 26.38 -20.89 64.15 27.12 -22.19 2 0 20.24-999 ?-999 ?-999 ? MN MN A 127 mPHE^B 36 65.99 25.19 -21.74 66.29 26.13 -21.93 68.21 24.18 -21.83 68.78 25.14 -22.20 66.74 24.03 -22.14 66.56 23.82 -23.61 3 0 22.65-999 ?-999 ?-999 ? MN MN A 127 mPHE^B 37 68.81 23.25 -21.14 68.22 22.55 -20.74 70.78 22.21 -21.83 70.36 21.14 -21.77 70.22 23.27 -21.01 70.62 22.98 -19.61 3 0 23.15-999 ?-999 ?-999 ? MN MN A 127 mLEU^B 38 71.78 22.49 -22.61 72.14 23.42 -22.59 73.68 21.16 -23.17 74.50 21.99 -23.09 72.27 21.44 -23.42 72.00 21.69 -24.87 3 0 21.46-999 ?-999 ?-999 ? O4 SO4 B 127 mILE^B 39 73.93 19.91 -23.01 73.12 19.34 -23.12 75.80 18.45 -23.70 75.05 17.66 -24.29 75.26 19.44 -22.69 75.23 18.78 -21.30 3 0 18.38-999 ?-999 ?-999 ? O4 SO4 B 127 mCYH^B 40 77.11 18.50 -23.89 77.56 19.20 -23.33 79.30 17.87 -24.53 79.66 18.71 -23.70 77.82 17.64 -24.81 77.51 18.00 -26.25 2 0 15.74-999 ?-999 ?-999 ? O4 SO4 B 127 mHIS^B 41 80.15 17.11 -25.21 79.74 16.47 -25.85 82.40 16.93 -26.24 81.91 16.31 -27.18 81.58 17.26 -25.00 82.02 16.36 -23.84 3 0 12.04-999 ?-999 ?-999 ? O4 SO4 B 127 mGLY^B 42 83.65 17.38 -26.22 83.89 17.89 -25.40 85.67 16.25 -26.76 85.85 16.17 -25.55 84.56 17.12 -27.31-999.99-999.99-999.99 1 0 9.23-999 ?-999 ?-999 ? O2 SO4 B 127 mASN.B 43 86.42 15.59 -27.64 86.18 15.75 -28.60 88.85 15.40 -27.16 89.85 14.80 -26.78 87.49 14.71 -27.20 87.55 13.47 -28.09 2 0 6.67-999 ?-999 ?-999 ? O3 SO4 B 127 mSER~B 44 88.88 16.67 -27.55 87.99 17.02 -27.85 89.71 18.92 -27.49 88.57 19.27 -27.80 90.10 17.45 -27.55 90.92 17.18 -28.81 2 0 3.87-999 ?-999 ?-999 ? O2 SO4 B 127 mGLU~B 45 90.64 19.77 -27.09 91.53 19.37 -26.87 90.05 21.78 -28.37 89.34 22.79 -28.48 90.35 21.20 -27.00 91.51 21.93 -26.32 2 0 3.89-999 ?-999 ?-999 ? O2 SO4 B 127s mLYS~B 46 90.57 21.15 -29.42 91.12 20.36 -29.19 88.89 21.25 -31.19 88.23 22.02 -31.89 90.32 21.61 -30.78 91.29 20.96 -31.76 2 0 5.65-999 ?-999 ?-999 ? O2 SO4 B 127 mGLN~B 47 88.43 20.09 -30.75 89.07 19.56 -30.19 86.05 20.44 -30.28 84.97 20.74 -30.78 87.08 19.65 -31.08 86.90 18.16 -30.78 2 0 7.72-999 ?-999 ?-999 ? O2 SO4 B 127 mVAL~B 48 86.39 20.76 -29.04 87.30 20.45 -28.76 85.26 22.91 -28.76 84.14 23.41 -28.75 85.50 21.52 -28.18 86.07 21.67 -26.75 3 0 8.55-999 ?-999 ?-999 ? O2 SO4 B 127 mGLN~B 49 86.32 23.52 -29.27 87.17 23.00 -29.21 85.50 24.79 -31.21 84.82 25.74 -31.59 86.22 24.84 -29.87 87.61 25.45 -30.04 2 0 9.82-999 ?-999 ?-999 ? O2 SO4 B 127 mALA~B 50 85.65 23.68 -31.92 86.23 22.99 -31.51 83.48 23.54 -32.99 82.73 24.16 -33.74 84.99 23.52 -33.22 85.41 22.21 -33.86 2 0 11.54-999 ?-999 ?-999 ? O2 SO4 B 127 mILE~B 51 83.06 22.85 -31.94 83.78 22.40 -31.42 81.12 24.13 -31.19 80.11 24.60 -31.73 81.65 22.77 -31.60 81.45 21.76 -30.47 3 0 13.34-999 ?-999 ?-999 ? O2 SO4 B 127 mALA~B 52 81.81 24.76 -30.25 82.61 24.26 -29.92 81.33 27.08 -30.92 80.45 27.94 -30.93 81.42 26.08 -29.77 82.42 26.57 -28.73 2 0 14.34-999 ?-999 ?-999 ? O2 SO4 B 127 mHIS~B 53 82.23 26.96 -31.89 82.88 26.21 -31.76 81.09 27.63 -33.99 80.50 28.58 -34.50 82.25 27.88 -33.02 83.59 27.77 -33.76 3 0 -15.60-999 ?-999 ?-999 ? O2 SO4 B 127s mGLU~B 54 80.78 26.37 -34.24 81.35 25.69 -33.78 78.38 26.58 -34.56 77.48 26.98 -35.29 79.68 26.03 -35.15 79.58 24.52 -35.32 2 0 17.59-999 ?-999 ?-999 ? O2 SO4 B 127 mLEU~B 55 78.30 26.59 -33.24 79.11 26.23 -32.77 77.08 28.61 -32.73 76.03 29.20 -32.97 77.12 27.10 -32.55 77.19 26.76 -31.06 3 0 19.17-999 ?-999 ?-999 ? O2 SO4 B 127 mLYS~B 56 78.25 29.24 -32.61 79.02 28.64 -32.40 78.03 31.04 -34.22 77.24 31.95 -34.49 78.37 30.68 -32.78 79.79 31.15 -32.46 2 0 -20.03-999 ?-999 ?-999 ? O2 SO4 B 127s mLYS~B 57 78.63 30.31 -35.15 79.24 29.61 -34.78 76.93 30.39 -36.92 76.37 31.24 -37.60 78.42 30.52 -36.58 79.25 29.51 -37.38 2 0 21.32-999 ?-999 ?-999 ? O2 SO4 B 127 mVAL~B 58 76.31 29.32 -36.44 76.89 28.71 -35.90 74.00 30.11 -36.03 72.95 30.48 -36.57 74.89 29.07 -36.69 74.48 27.67 -36.19 3 0 23.34-999 ?-999 ?-999 ? O2 SO4 B 127 mALA~B 59 74.41 30.59 -34.86 75.28 30.21 -34.54 73.60 32.92 -34.84 72.61 33.65 -34.77 73.64 31.58 -34.12 74.22 31.76 -32.73 2 0 24.63-999 ?-999 ?-999 ? O2 SO4 B 127 mGLN~B 60 74.68 33.24 -35.55 75.41 32.56 -35.53 74.08 34.44 -37.64 73.82 35.47 -38.26 74.77 34.50 -36.28 76.24 34.91 -36.43 2 0 26.08-999 ?-999 ?-999 ? O2 SO4 B 127 mGLU~B 61 73.79 33.22 -38.10 74.08 32.47 -37.50 71.63 33.25 -39.15 70.97 33.99 -39.88 73.12 33.03 -39.38 73.33 31.62 -39.92 2 0 27.73-999 ?-999 ?-999 ? O2 SO4 B 127 mGLN~B 62 71.11 32.59 -38.12 71.78 32.04 -37.62 69.40 34.01 -37.10 68.24 34.34 -36.85 69.70 32.67 -37.76 69.35 31.53 -36.80 2 0 29.55-999 ?-999 ?-999 ? O2 SO4 B 127 mGLY.B 63 70.45 34.78 -36.83 71.33 34.39 -37.08 69.87 36.01 -34.75 69.01 36.76 -34.30 70.27 36.08 -36.21-999.99-999.99-999.99 1 0 30.33-999 ?-999 ?-999 ? O2 SO4 B 127 mILE.B 64 70.43 35.09 -33.97 71.09 34.49 -34.43 71.21 35.49 -31.80 72.32 35.32 -32.15 70.10 34.97 -32.58 69.91 33.59 -32.21 3 0 28.94-999 ?-999 ?-999 ? O2 SO4 B 127 mGLU.B 65 70.91 36.15 -30.72 69.95 36.08 -30.45 72.59 36.17 -28.86 71.97 35.65 -27.97 71.90 36.92 -30.00 71.26 38.19 -29.49 2 0 27.53-999 ?-999 ?-999 ? MN MN B 126 mILE.B 66 73.89 36.12 -28.93 74.32 36.64 -29.68 74.78 36.26 -26.86 75.43 37.25 -26.92 74.62 35.37 -28.00 75.95 35.08 -28.54 3 0 23.96-999 ?-999 ?-999 ? MN MN B 126 mLYS.B 67 74.16 35.89 -25.78 73.62 35.06 -25.90 75.61 36.43 -23.84 76.19 37.36 -23.30 74.28 36.65 -24.55 73.12 36.29 -23.62 2 0 24.29-999 ?-999 ?-999 ? MN MN B 126 mARG^B 68 76.08 35.19 -23.86 75.51 34.52 -24.33 78.14 33.80 -23.97 77.59 32.99 -24.71 77.35 34.86 -23.22 77.12 34.37 -21.79 2 0 20.63-999 ?-999 ?-999 ? MN MN B 126 mLEU^B 69 79.45 33.83 -23.76 79.74 34.56 -23.14 81.62 32.96 -23.49 82.36 33.95 -23.53 80.38 32.88 -24.35 80.69 33.26 -25.80 3 0 17.15-999 ?-999 ?-999 ? MN MN B 126 mGLU^B 70 81.85 31.92 -22.69 81.18 31.18 -22.76 83.75 30.59 -21.81 83.17 29.52 -22.00 82.99 31.91 -21.78 82.50 32.20 -20.36 2 0 14.27-999 ?-999 ?-999 ? MN MN B 126 mGLY.B 71 85.07 30.68 -21.64 85.41 31.62 -21.51 86.26 28.96 -23.00 86.67 27.81 -23.13 85.91 29.50 -21.63-999.99-999.99-999.99 1 0 10.50-999 ?-999 ?-999 ? MN MN B 126 mTYR.B 72 86.12 29.79 -24.04 85.79 30.70 -23.80 87.91 29.09 -25.59 88.30 28.04 -26.11 86.42 29.35 -25.40 85.96 30.39 -26.42 3 0 10.57-999 ?-999 ?-999 ? MN MN B 126 mGLU.B 73 88.75 30.05 -25.18 88.30 30.85 -24.79 90.70 28.62 -24.67 91.40 27.83 -25.30 90.19 29.90 -25.32 90.93 31.09 -24.71 2 0 8.35-999 ?-999 ?-999 ? MN MN B 126 mGLN.B 74 90.36 28.44 -23.40 89.79 29.16 -23.01 90.21 25.96 -23.21 90.84 24.91 -23.13 90.79 27.26 -22.65 90.42 27.42 -21.18 2 0 5.30-999 ?-999 ?-999 ? MN MN B 126 mALA.B 75 89.01 26.05 -23.76 88.62 26.97 -23.74 88.21 23.70 -23.41 88.38 22.55 -23.83 88.34 24.90 -24.35 89.06 24.47 -25.63 2 0 6.87-999 ?-999 ?-999 ? MN MN B 126 mARG.B 76 87.91 23.97 -22.14 87.82 24.94 -21.94 86.26 22.86 -20.80 85.69 21.80 -20.56 87.74 22.90 -21.16 88.57 23.18 -19.91 2 0 7.01-999 ?-999 ?-999 ? MN MN B 126 mTRP^B 77 85.66 24.04 -20.78 86.26 24.81 -21.00 83.76 25.50 -21.10 83.85 26.57 -20.49 84.24 24.20 -20.48 84.02 24.24 -18.96 3 0 10.53-999 ?-999 ?-999 ? MN MN B 126 mVAL^B 78 83.25 25.41 -22.32 83.24 24.48 -22.70 81.25 26.73 -22.83 80.49 25.78 -23.03 82.75 26.58 -23.03 83.04 26.47 -24.54 3 0 12.29-999 ?-999 ?-999 ? MN MN B 126 mLEU^B 79 80.84 27.92 -22.43 81.57 28.60 -22.30 78.95 29.21 -23.24 79.51 30.29 -23.38 79.43 28.21 -22.20 79.22 28.76 -20.79 3 0 15.88-999 ?-999 ?-999 ? MN MN B 126 mILE^B 80 77.90 28.84 -23.98 77.55 27.93 -23.77 75.89 30.01 -24.63 75.02 29.16 -24.77 77.34 29.71 -25.00 77.36 29.03 -26.39 3 0 18.58-999 ?-999 ?-999 ? MN MN B 126 mASP^B 81 75.65 31.23 -24.16 76.46 31.82 -24.10 73.53 32.14 -24.97 73.82 33.21 -25.50 74.31 31.63 -23.76 74.39 32.74 -22.70 2 0 21.91-999 ?-999 ?-999 ? MN MN B 126 mLEU.B 82 72.54 31.37 -25.40 72.42 30.52 -24.88 70.37 32.28 -26.11 69.47 32.48 -26.93 71.73 31.75 -26.55 71.54 30.55 -27.48 3 0 24.73-999 ?-999 ?-999 ? MN MN B 126 mGLY.B 83 70.22 32.50 -24.81 71.02 32.30 -24.25 68.11 31.92 -23.67 68.39 31.43 -22.58 68.97 33.01 -24.28-999.99-999.99-999.99 1 0 24.42-999 ?-999 ?-999 ? MN MN A 127 mASP.B 84 67.05 31.54 -24.38 66.94 32.02 -25.25 66.88 29.17 -23.80 66.43 28.26 -23.09 66.14 30.50 -23.91 64.96 30.36 -24.87 2 0 23.12-999 ?-999 ?-999 ? MN MN A 127 mVAL^B 85 67.99 29.06 -24.50 68.21 29.87 -25.04 70.25 28.20 -24.15 70.80 29.18 -24.66 68.81 27.85 -24.49 68.79 27.13 -25.85 3 0 24.66-999 ?-999 ?-999 ? MN MN A 127 mVAL^B 86 70.85 27.41 -23.27 70.28 26.67 -22.93 72.99 26.31 -23.14 72.63 25.26 -22.61 72.24 27.61 -22.87 72.34 27.96 -21.37 3 0 22.78-999 ?-999 ?-999 ? MN MN B 126 mVAL^B 87 74.02 26.40 -23.97 74.21 27.31 -24.31 76.10 25.12 -23.53 76.81 26.11 -23.36 74.80 25.22 -24.31 75.14 25.20 -25.82 3 0 19.82-999 ?-999 ?-999 ? O4 SO4 B 127 mHIS^B 88 76.40 23.91 -23.06 75.71 23.21 -23.26 78.46 22.63 -23.07 78.09 21.46 -23.15 77.62 23.65 -22.31 77.29 23.10 -20.92 3 0 16.81-999 ?-999 ?-999 ? O4 SO4 B 127 mVAL^B 89 79.58 23.07 -23.62 79.75 24.05 -23.48 81.69 21.88 -23.53 82.58 22.71 -23.38 80.46 22.19 -24.37 80.92 22.84 -25.69 3 0 13.52-999 ?-999 ?-999 ? O4 SO4 B 127 mPHE^B 90 81.73 20.66 -22.98 80.95 20.08 -23.19 83.90 19.45 -22.91 83.65 18.94 -24.00 82.85 20.24 -22.15 82.37 19.37 -20.98 3 0 11.05-999 ?-999 ?-999 ? O4 SO4 B 127 mHIS^B 91 85.08 19.35 -22.31 85.14 19.86 -21.45 85.99 17.25 -22.14 85.76 17.23 -20.93 86.18 18.58 -22.86 87.52 19.21 -22.49 3 0 -7.55-999 ?-999 ?-999 ? O4 SO4 B 127s mLYS.B 92 86.07 16.14 -22.88 86.27 16.29 -23.84 86.59 14.62 -20.95 86.19 13.77 -20.16 85.86 14.83 -22.28 86.26 13.73 -23.27 2 0 8.90-999 ?-999 ?-999 ? O4 SO4 B 127 mASP.B 93 87.65 15.39 -20.71 87.86 16.05 -21.43 88.06 16.27 -18.39 88.69 16.30 -17.33 88.41 15.26 -19.47 89.91 15.34 -19.75 2 0 8.02-999 ?-999 ?-999 ? O4 SO4 B 127 mGLU.B 94 87.05 17.11 -18.63 86.61 16.99 -19.52 85.91 17.44 -16.49 84.97 16.67 -16.71 86.65 18.11 -17.65 85.76 19.17 -18.30 2 0 9.79-999 ?-999 ?-999 ? O4 SO4 B 127 mARG.B 95 86.34 17.73 -15.27 87.10 18.37 -15.24 84.32 17.63 -13.77 83.45 16.83 -13.40 85.73 17.14 -14.08 86.62 17.35 -12.85 2 0 13.19-999 ?-999 ?-999 ? O4 SO4 B 127 mALA.B 96 84.09 18.93 -13.89 84.88 19.47 -14.18 81.74 18.84 -14.53 80.53 18.93 -14.30 82.77 19.49 -13.61 82.78 21.00 -13.82 2 0 14.95-999 ?-999 ?-999 ? MN MN A 126 mTYR.B 97 82.23 18.19 -15.58 83.23 18.20 -15.63 80.85 16.19 -16.03 79.87 15.66 -16.54 81.38 17.52 -16.56 82.18 17.31 -17.85 3 0 14.61-999 ?-999 ?-999 ? O4 SO4 B 127 mTYR.B 98 81.50 15.66 -14.99 82.28 16.20 -14.68 80.40 14.64 -13.05 79.91 13.72 -12.41 81.07 14.40 -14.40 82.27 13.46 -14.23 3 0 15.04-999 ?-999 ?-999 ? MN MN A 126 mASN.B 99 80.39 15.91 -12.64 80.85 16.54 -13.26 78.56 17.19 -11.75 77.95 17.82 -10.89 79.75 16.32 -11.40 80.74 17.11 -10.53 2 0 13.86-999 ?-999 ?-999 ? MN MN A 126 mLEU.B 100 78.25 17.23 -13.04 78.85 16.68 -13.62 75.84 17.41 -13.02 74.75 17.88 -13.33 77.14 18.02 -13.54 77.15 18.01 -15.07 3 0 17.56-999 ?-999 ?-999 ? MN MN A 126 mGLU.B 101 75.99 16.35 -12.23 76.94 16.08 -12.09 74.38 16.50 -10.46 73.19 16.83 -10.37 74.86 15.66 -11.64 75.30 14.27 -11.16 2 0 17.58-999 ?-999 ?-999 ? MN MN A 126 mLYS.B 102 75.30 16.84 -9.56 76.22 16.50 -9.75 74.13 18.83 -8.89 73.01 19.04 -8.43 74.96 17.66 -8.40 76.23 18.19 -7.73 2 0 16.36-999 ?-999 ?-999 ? MN MN A 126 mLEU.B 103 74.69 19.59 -9.82 75.62 19.31 -10.08 72.72 20.15 -11.00 72.75 19.18 -11.76 74.00 20.72 -10.41 74.85 21.37 -11.51 3 0 19.11-999 ?-999 ?-999 ? MN MN A 126 mTRP.B 104 71.59 20.72 -10.59 71.73 21.47 -9.94 70.05 18.81 -10.75 69.03 18.42 -10.16 70.26 20.29 -11.04 70.10 20.54 -12.54 3 0 17.40-999 ?-999 ?-999 ? MN MN A 127 mPRO.B 108 64.61 15.01 -16.13 65.06 14.42 -15.46 64.71 15.94 -18.43 64.84 17.02 -19.02 63.94 15.87 -17.11 63.88 17.21 -16.40 3 0 21.97-999 ?-999 ?-999 ? MN MN A 127 mTHR^B 109 65.21 14.80 -18.88 65.02 14.00 -18.31 65.12 14.83 -21.37 64.22 14.01 -21.57 65.99 14.74 -20.12 66.81 13.44 -20.19 2 0 25.29-999 ?-999 ?-999 ? MN MN A 127 mVAL^B 110 65.40 15.82 -22.21 66.15 16.41 -21.91 65.08 14.93 -24.44 66.24 14.52 -24.47 64.66 16.00 -23.45 64.94 17.39 -24.07 3 0 26.87-999 ?-999 ?-999 ? MN MN A 127 mGLU.B 111 64.13 14.46 -25.25 63.23 14.88 -25.12 64.96 14.06 -27.51 64.64 15.21 -27.83 64.41 13.43 -26.24 63.14 12.64 -26.55 2 0 29.51-999 ?-999 ?-999 ? O3 SO4 B 127 mLEU.B 112 65.78 13.31 -28.25 65.95 12.40 -27.88 66.40 12.74 -30.57 65.92 11.61 -30.30 66.37 13.81 -29.48 67.79 14.32 -29.22 3 0 27.74-999 ?-999 ?-999 ? O3 SO4 B 127