HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-SEP-06 2ID1 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CHROMOBACTERIUM VIOLACEUM; SOURCE 3 ORGANISM_TAXID: 243365; SOURCE 4 STRAIN: ATCC 12472; SOURCE 5 GENE: CV_0518; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR F.FOROUHAR,W.ZHOU,J.SEETHARAMAN,C.K.HO,H.JANJUA,K.CUNNINGHAM,L.C.MA, AUTHOR 2 R.XIAO,J.LIU,M.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,L.TONG, AUTHOR 3 J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 37 8 HET MSE A 90 8 HET MSE B 1 8 HET MSE B 37 8 HET MSE B 90 8 HET IOD A 131 1 HET IOD B 131 1 SITE 1 AC1 2 TRP A 104 ASN B 53 mMETA 1 56.61 25.36 17.89 56.56 26.33 17.65 55.65 23.08 17.48 55.03 23.58 16.54 56.69 23.91 18.25 56.47 23.76 19.76 2 0 23.51-999 ?-999 ?-999 ? I IOD A 131 mGLU~A 2 55.47 21.83 17.89 56.04 21.57 18.67 53.04 21.17 17.62 52.74 21.62 18.73 54.51 20.92 17.23 54.85 19.45 17.53 2 0 21.96-999 ?-999 ?-999 ? I IOD A 131 mILE~A 3 52.15 20.84 16.69 52.57 20.49 15.85 50.24 20.56 18.28 49.60 21.34 18.96 50.71 20.99 16.88 49.93 20.18 15.80 3 0 18.32-999 ?-999 ?-999 ? I IOD A 131 mGLN~A 4 50.54 19.35 18.71 51.08 18.78 18.09 50.98 19.48 21.14 50.74 19.22 22.32 50.09 18.93 20.03 50.01 17.41 20.12 2 0 18.76-999 ?-999 ?-999 ? I IOD A 131 mGLU~A 5 52.02 20.22 20.76 52.12 20.34 19.78 52.28 22.07 22.29 52.12 22.23 23.51 52.93 20.81 21.74 54.27 21.18 21.11 2 0 21.00-999 ?-999 ?-999 ? I IOD A 131 mILE~A 6 51.90 22.97 21.39 52.09 22.71 20.45 49.95 23.93 22.53 49.52 24.71 23.38 51.25 24.22 21.78 50.92 25.07 20.54 3 0 18.65-999 ?-999 ?-999 ? I IOD A 131 mSER~A 7 49.34 22.80 22.20 49.80 22.26 21.50 48.31 22.15 24.32 47.54 22.64 25.14 48.10 22.38 22.84 47.59 21.10 22.21 2 0 16.44-999 ?-999 ?-999 ? I IOD A 131 mLYS~A 8 49.35 21.39 24.66 49.88 21.06 23.88 50.10 22.31 26.83 49.97 22.38 28.05 49.66 21.08 26.05 50.75 20.00 26.13 2 0 19.48-999 ?-999 ?-999 ? I IOD A 131 mLEU~A 9 50.64 23.28 26.09 50.69 23.06 25.12 49.90 25.40 27.06 49.91 26.05 28.11 51.11 24.54 26.66 51.95 25.26 25.60 3 0 20.27-999 ?-999 ?-999 ? I IOD A 131 mALA~A 10 48.87 25.38 26.22 49.03 24.81 25.41 46.85 25.50 27.57 46.20 26.20 28.34 47.64 26.13 26.44 46.81 26.15 25.17 2 0 17.05-999 ?-999 ?-999 ? I IOD A 131 mILE~A 11 46.91 24.17 27.67 47.48 23.73 26.98 46.85 23.69 30.05 46.19 24.07 31.02 46.19 23.45 28.71 46.15 21.94 28.40 3 0 17.63-999 ?-999 ?-999 ? I IOD A 131 mGLU~A 12 48.15 23.48 30.11 48.57 23.18 29.25 48.59 25.10 31.86 48.37 25.31 33.05 48.89 23.69 31.35 50.40 23.53 31.09 2 0 21.31-999 ?-999 ?-999 ? I IOD A 131 mALA~A 13 48.58 26.07 30.93 48.78 25.74 30.01 46.93 27.64 31.90 46.77 28.42 32.83 48.31 27.47 31.25 48.38 28.31 29.99 2 0 20.56-999 ?-999 ?-999 ? I IOD A 131 mLEU~A 14 45.95 26.90 31.39 46.21 26.33 30.62 44.64 26.32 33.33 43.84 26.68 34.19 44.62 26.95 31.94 43.66 26.19 31.03 3 0 18.60-999 ?-999 ?-999 ? I IOD A 131 mGLU~A 15 45.56 25.39 33.55 46.15 25.19 32.77 46.39 25.62 35.89 46.22 25.44 37.08 45.68 24.74 34.85 46.43 23.41 34.73 2 0 21.71-999 ?-999 ?-999 ? I IOD A 131 mASP~A 16 47.20 26.56 35.43 47.28 26.61 34.43 46.89 28.28 37.13 47.19 28.71 38.24 47.89 27.43 36.36 48.88 28.35 35.64 2 0 24.11-999 ?-999 ?-999 ? I IOD A 131 mILE~A 17 45.72 28.55 36.55 45.62 28.16 35.63 43.49 28.45 37.53 42.35 28.86 37.35 44.70 29.34 37.23 44.23 30.57 36.38 3 0 23.20-999 ?-999 ?-999 ? I IOD A 131 mLYS.A 18 43.74 27.24 37.99 44.72 27.04 38.08 41.46 26.31 37.42 40.36 26.67 37.83 42.69 26.29 38.34 42.24 26.50 39.79 2 0 23.19-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 19 41.67 25.92 36.16 42.62 25.67 35.95 39.75 24.64 35.40 40.28 23.55 35.65 40.59 25.89 35.19-999.99-999.99-999.99 1 0 19.51-999 ?-999 ?-999 ? I IOD A 131 mLYS^A 20 38.44 24.79 35.30 38.14 25.72 35.09 37.12 22.98 34.20 36.98 23.62 33.16 37.53 23.67 35.50 36.29 24.14 36.25 2 0 19.16-999 ?-999 ?-999 ? I IOD A 131 mASP^A 21 36.92 21.66 34.28 37.09 21.29 35.19 37.19 21.18 31.84 36.52 21.41 30.82 36.49 20.85 33.15 34.97 20.98 32.94 2 0 17.47-999 ?-999 ?-999 ? I IOD A 131 mILE^A 22 38.51 21.18 31.87 38.91 20.96 32.76 39.28 20.28 29.69 39.55 19.15 30.08 39.30 21.47 30.67 40.76 21.79 31.04 3 0 15.80-999 ?-999 ?-999 ? I IOD A 131 mILE^A 23 38.95 20.55 28.43 38.75 21.51 28.24 39.58 19.86 26.14 39.68 21.04 25.79 38.89 19.49 27.44 37.44 19.12 27.10 3 0 13.92-999 ?-999 ?-999 ? I IOD A 131 mGLU^A 24 40.04 18.84 25.41 39.86 17.94 25.80 40.08 18.22 23.05 40.02 17.00 23.16 40.73 19.05 24.15 42.20 18.65 24.30 2 0 12.92-999 ?-999 ?-999 ? I IOD A 131 mLEU^A 25 39.59 18.87 22.00 39.69 19.86 22.05 39.79 18.24 19.61 40.42 19.26 19.33 38.95 18.16 20.88 37.56 18.73 20.59 3 0 11.11-999 ?-999 ?-999 ? I IOD A 131 mASP^A 26 39.78 17.16 18.85 39.21 16.41 19.20 39.66 17.44 16.41 39.06 16.58 15.79 40.53 17.08 17.61 41.06 15.66 17.43 2 0 12.24-999 ?-999 ?-999 ? I IOD A 131 mTHR.A 27 39.60 18.72 16.09 40.15 19.33 16.65 39.39 18.93 13.62 38.83 19.30 12.58 38.76 19.17 14.98 38.47 20.66 15.11 2 0 9.73-999 ?-999 ?-999 ? I IOD A 131 mSER~A 28 40.56 18.30 13.64 40.86 18.07 14.57 40.50 17.58 11.22 40.61 18.19 10.16 41.33 17.98 12.43 42.32 16.86 12.75 2 0 12.89-999 ?-999 ?-999 ? I IOD A 131 mLYS~A 29 39.66 16.57 11.37 39.64 16.16 12.29 37.46 16.77 10.21 36.56 16.24 9.56 38.84 16.11 10.26 38.69 14.60 10.32 2 0 13.96-999 ?-999 ?-999 ? I IOD A 131 mLEU~A 30 37.29 17.92 10.86 38.10 18.25 11.35 36.07 19.95 10.16 35.06 20.44 9.66 36.00 18.59 10.84 35.44 18.74 12.25 3 0 10.81-999 ?-999 ?-999 ? I IOD A 131 mTHR.A 31 37.25 20.56 10.18 37.96 20.05 10.66 38.93 22.11 9.28 39.81 21.41 9.78 37.46 21.86 9.53 36.96 23.06 10.37 2 0 10.01-999 ?-999 ?-999 ? I IOD A 131 mSER.A 32 39.19 23.14 8.49 38.38 23.63 8.16 40.97 24.69 9.01 42.15 25.01 9.08 40.54 23.51 8.16 40.61 23.87 6.68 2 0 11.96-999 ?-999 ?-999 ? I IOD A 131 mLEU.A 33 40.00 25.33 9.65 39.08 24.95 9.51 41.32 26.20 11.54 42.24 27.00 11.73 40.26 26.48 10.49 38.97 26.92 11.17 3 0 9.53-999 ?-999 ?-999 ? I IOD A 131 mPHE.A 34 41.20 25.07 12.21 40.41 24.52 11.93 42.15 23.15 13.50 41.19 22.46 13.17 42.14 24.67 13.26 41.80 25.40 14.56 3 0 9.82-999 ?-999 ?-999 ? I IOD A 131 mGLN.A 35 43.23 22.65 14.08 43.93 23.33 14.31 42.90 20.81 15.74 42.17 19.82 15.90 43.36 21.23 14.35 44.82 20.78 14.15 2 0 11.84-999 ?-999 ?-999 ? I IOD A 131 mARG^A 36 43.32 21.56 16.75 43.90 22.33 16.49 42.20 22.42 18.78 42.55 23.58 18.60 42.94 21.25 18.12 44.19 20.90 18.93 2 0 11.18-999 ?-999 ?-999 ? I IOD A 131 mMETA 37 41.16 22.08 19.54 40.99 21.10 19.57 40.32 22.72 21.72 40.34 21.56 22.09 40.35 23.07 20.24 38.92 23.08 19.73 2 0 8.58-999 ?-999 ?-999 ? I IOD A 131 mILE^A 38 40.25 23.74 22.57 40.22 24.64 22.14 39.12 24.34 24.64 38.95 25.51 24.30 40.23 23.51 24.00 41.56 23.91 24.64 3 0 10.32-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 39 38.37 23.74 25.55 38.61 22.78 25.73 37.42 24.28 27.72 37.28 23.17 28.22 37.29 24.45 26.21 35.92 23.89 25.79 3 0 10.24-999 ?-999 ?-999 ? I IOD A 131 mALA^A 40 37.71 25.36 28.43 37.83 26.20 27.91 36.81 26.19 30.52 36.36 27.16 29.91 37.84 25.27 29.89 39.25 25.63 30.33 2 0 13.65-999 ?-999 ?-999 ? I IOD A 131 mTHR^A 41 36.45 25.89 31.76 36.92 25.09 32.14 36.01 27.58 33.59 36.90 27.18 34.33 35.46 26.67 32.49 34.42 25.75 33.15 2 0 15.54-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 42 35.46 28.78 33.69 34.76 28.99 33.01 34.67 30.03 35.59 33.64 30.42 35.04 35.88 29.69 34.74-999.99-999.99-999.99 1 0 18.02-999 ?-999 ?-999 ? I IOD A 131 mASP.A 43 34.79 29.90 36.91 35.69 29.60 37.22 33.24 31.66 37.90 32.19 31.96 38.45 33.66 30.19 37.79 33.93 29.64 39.19 2 0 20.94-999 ?-999 ?-999 ? I IOD A 131 mSER~A 44 34.03 32.58 37.36 34.85 32.23 36.91 34.43 34.77 36.41 35.52 34.37 36.03 33.67 33.99 37.45 34.02 34.51 38.83 2 0 21.52-999 ?-999 ?-999 ? I IOD A 131 mASN~A 45 33.87 35.88 35.95 32.98 36.10 36.36 35.98 36.88 35.29 36.85 36.87 34.42 34.53 36.68 34.94 33.89 38.04 34.83 2 0 20.33-999 ?-999 ?-999 ? I IOD A 131 mARG~A 46 36.24 37.10 36.57 35.43 37.11 37.17 38.42 36.08 36.66 39.47 36.21 36.04 37.59 37.29 37.03 37.61 37.50 38.55 2 0 22.82-999 ?-999 ?-999 ? I IOD A 131 mGLN~A 47 37.94 34.90 37.00 37.05 34.91 37.47 38.74 33.44 35.19 39.75 33.01 34.66 38.69 33.69 36.69 38.07 32.47 37.37 2 0 21.37-999 ?-999 ?-999 ? I IOD A 131 mVAL~A 48 37.64 33.70 34.52 36.87 34.04 35.05 38.63 34.34 32.39 39.36 33.85 31.53 37.60 33.49 33.10 36.25 33.84 32.55 3 0 17.77-999 ?-999 ?-999 ? I IOD A 131 mLYS~A 49 38.67 35.62 32.74 38.01 35.88 33.44 41.04 36.21 32.52 41.96 36.45 31.74 39.60 36.55 32.14 39.25 37.97 32.57 2 0 18.86-999 ?-999 ?-999 ? I IOD A 131 mALA~A 50 41.23 35.65 33.71 40.39 35.52 34.24 43.03 34.04 33.38 44.19 33.94 33.00 42.56 35.26 34.17 42.53 34.95 35.66 2 0 21.06-999 ?-999 ?-999 ? I IOD A 131 mLEU~A 51 42.11 33.10 33.16 41.21 33.30 33.55 42.77 32.35 30.97 43.75 31.89 30.39 42.42 31.91 32.40 41.22 30.95 32.39 3 0 18.42-999 ?-999 ?-999 ? I IOD A 131 mALA~A 52 41.97 33.27 30.42 41.21 33.56 31.00 43.57 34.48 29.05 44.34 34.29 28.12 42.21 33.79 29.09 41.13 34.76 28.70 2 0 16.35-999 ?-999 ?-999 ? I IOD A 131 mASN~A 53 43.88 35.28 30.06 43.19 35.37 30.78 46.30 35.00 30.20 47.29 35.09 29.48 45.16 35.97 30.08 45.24 36.98 31.22 2 0 19.67-999 ?-999 ?-999 ? I IOD A 131 mSER~A 54 46.17 34.05 31.12 45.32 34.09 31.64 47.55 32.34 30.00 48.71 32.12 29.68 47.23 33.06 31.32 46.81 32.04 32.38 2 0 20.73-999 ?-999 ?-999 ? I IOD A 131 mVAL~A 55 46.52 31.97 29.25 45.62 32.19 29.60 47.56 32.17 27.02 48.43 31.68 26.31 46.76 31.30 27.99 45.47 30.90 27.29 3 0 17.76-999 ?-999 ?-999 ? I IOD A 131 mGLN~A 56 47.26 33.46 26.98 46.54 33.77 27.59 49.42 34.54 26.53 50.37 34.38 25.76 48.00 34.31 26.06 47.30 35.66 25.88 2 0 18.61-999 ?-999 ?-999 ? I IOD A 131 mVAL~A 57 49.59 34.89 27.80 48.76 34.96 28.34 51.86 33.93 28.21 53.07 34.09 28.04 50.94 35.14 28.30 50.90 35.61 29.75 3 0 22.34-999 ?-999 ?-999 ? I IOD A 131 mLYS~A 58 51.29 32.74 28.32 50.30 32.78 28.45 52.48 31.17 26.83 53.63 30.78 26.60 52.04 31.50 28.25 51.20 30.35 28.81 2 0 22.18-999 ?-999 ?-999 ? I IOD A 131 mLEU~A 59 51.56 31.31 25.88 50.67 31.62 26.20 52.81 32.10 23.90 53.49 31.85 22.92 51.87 31.04 24.48 50.59 30.99 23.65 3 0 20.29-999 ?-999 ?-999 ? I IOD A 131 mLYS~A 60 52.82 33.29 24.49 52.21 33.39 25.27 55.15 34.12 24.45 56.07 34.26 23.65 53.70 34.33 23.99 53.23 35.73 24.42 2 0 22.65-999 ?-999 ?-999 ? I IOD A 131 mGLU~A 61 55.35 33.79 25.72 54.53 33.70 26.28 57.33 32.34 25.57 58.52 32.10 25.71 56.71 33.58 26.22 56.73 33.42 27.75 2 0 25.87-999 ?-999 ?-999 ? I IOD A 131 mALA~A 62 56.52 31.57 24.85 55.57 31.90 24.82 57.16 30.62 22.68 57.44 29.70 21.90 56.99 30.37 24.18 56.02 29.22 24.42 2 0 24.85-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 63 56.98 31.88 22.29 56.74 32.52 23.02 56.00 31.74 20.02 56.25 31.13 18.98 57.12 32.25 20.90-999.99-999.99-999.99 1 0 24.58-999 ?-999 ?-999 ? I IOD A 131 mVAL.A 64 54.76 31.96 20.45 54.71 32.45 21.32 52.64 32.70 19.58 51.72 32.82 20.38 53.59 31.53 19.70 52.83 30.38 20.39 3 0 20.84-999 ?-999 ?-999 ? I IOD A 131 mASP.A 65 52.86 33.55 18.60 53.65 33.34 18.03 50.55 34.25 18.38 50.23 33.15 17.92 52.00 34.70 18.41 52.38 35.38 17.10 2 0 20.16-999 ?-999 ?-999 ? I IOD A 131 mILE.A 66 49.67 35.11 18.88 50.07 35.95 19.23 47.47 35.67 17.93 47.56 36.90 17.95 48.24 34.81 18.93 47.65 35.07 20.33 3 0 16.86-999 ?-999 ?-999 ? I IOD A 131 mVAL.A 67 46.70 35.02 17.07 46.72 34.03 17.17 45.04 36.81 16.68 44.69 37.79 16.02 45.91 35.71 16.06 45.00 34.72 15.31 3 0 15.26-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 68 44.69 36.63 17.94 45.02 35.80 18.38 42.83 37.04 19.54 42.48 35.88 19.42 43.87 37.63 18.61-999.99-999.99-999.99 1 0 14.98-999 ?-999 ?-999 ? I IOD A 131 mSER.A 69 42.35 37.85 20.48 42.73 38.77 20.47 40.03 38.10 21.13 39.97 39.03 20.32 41.34 37.40 21.42 41.77 37.72 22.86 2 0 13.77-999 ?-999 ?-999 ? I IOD A 131 mGLU.A 70 38.97 37.67 21.81 39.17 36.92 22.44 36.81 37.94 22.84 36.87 36.84 23.39 37.65 38.24 21.62 36.99 37.65 20.38 2 0 12.83-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 71 36.02 38.91 23.26 36.06 39.76 22.73 35.94 38.75 25.73 35.41 38.35 26.77 35.18 38.71 24.42-999.99-999.99-999.99 1 0 13.91-999 ?-999 ?-999 ? I IOD A 131 mHIS.A 72 37.18 39.24 25.69 37.49 39.54 24.79 37.44 40.35 27.87 37.84 40.40 29.03 37.99 39.31 26.89 39.43 39.67 26.55 3 0 16.37-999 ?-999 ?-999 ? I IOD A 131 mGLU.A 73 36.51 41.17 27.40 36.26 40.99 26.45 34.92 41.76 29.23 35.19 41.82 30.43 35.93 42.23 28.19 35.29 43.24 27.25 2 0 19.01-999 ?-999 ?-999 ? I IOD A 131 mSER.A 74 33.76 41.30 28.78 33.69 41.31 27.78 33.13 39.63 30.51 32.64 39.44 31.63 32.70 40.83 29.67 31.48 40.44 28.86 2 0 18.70-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 75 34.01 38.80 29.96 34.31 39.05 29.04 33.46 36.53 30.79 33.40 35.81 31.79 34.49 37.63 30.68-999.99-999.99-999.99 1 0 17.28-999 ?-999 ?-999 ? I IOD A 131 mGLU.A 76 32.65 36.39 29.76 32.80 37.02 29.00 31.99 34.24 28.84 31.82 33.06 29.15 31.61 35.37 29.78 30.29 36.01 29.38 2 0 15.30-999 ?-999 ?-999 ? I IOD A 131 mTRP^A 77 32.54 34.62 27.69 32.64 35.61 27.60 34.12 34.31 25.95 33.92 35.10 25.03 32.97 33.67 26.69 31.82 33.37 25.72 3 0 11.68-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 78 35.33 33.97 26.38 35.32 33.33 27.15 37.15 33.45 24.84 37.26 32.27 25.20 36.55 34.49 25.78 37.61 34.84 26.86 3 0 11.89-999 ?-999 ?-999 ? I IOD A 131 mLEU^A 79 37.53 33.89 23.65 37.38 34.87 23.51 39.51 33.44 22.25 39.69 34.46 21.61 38.10 33.01 22.63 37.26 33.05 21.36 3 0 9.41-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 80 40.50 32.65 22.64 40.21 31.84 23.17 42.30 32.20 21.07 42.59 31.01 21.14 41.88 32.96 22.31 42.82 32.59 23.45 3 0 11.59-999 ?-999 ?-999 ? I IOD A 131 mASP^A 81 42.33 32.89 19.93 42.09 33.85 20.04 44.21 32.13 18.47 44.92 33.13 18.31 42.70 32.28 18.66 42.13 33.13 17.52 2 0 10.79-999 ?-999 ?-999 ? I IOD A 131 mALA^A 82 44.69 30.90 18.46 44.01 30.17 18.58 46.49 29.92 17.00 47.33 29.01 17.02 46.13 30.66 18.29 46.68 29.90 19.49 2 0 13.28-999 ?-999 ?-999 ? I IOD A 131 mGLY.A 83 45.87 30.32 15.90 45.20 31.06 16.02 45.56 28.31 14.36 44.39 28.20 13.99 46.16 29.69 14.62-999.99-999.99-999.99 1 0 13.26-999 ?-999 ?-999 ? I IOD A 131 mASP.A 84 46.35 27.26 14.55 47.28 27.48 14.84 45.26 25.36 15.59 44.67 24.28 15.60 45.88 25.90 14.33 47.02 25.00 13.89 2 0 12.82-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 85 45.40 26.11 16.68 45.94 26.95 16.53 44.15 26.96 18.54 44.68 28.07 18.48 44.83 25.74 17.95 45.88 25.24 18.95 3 0 11.52-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 86 42.97 26.75 19.10 42.66 25.80 19.09 41.65 27.42 21.03 41.18 26.30 21.17 42.23 27.85 19.70 41.11 28.31 18.75 3 0 9.23-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 87 41.69 28.33 22.01 42.10 29.20 21.74 39.91 28.83 23.67 39.83 30.03 23.40 41.18 28.06 23.36 42.20 28.43 24.47 3 0 10.04-999 ?-999 ?-999 ? I IOD A 131 mHIS^A 88 38.94 28.13 24.25 39.16 27.17 24.38 37.56 28.67 26.18 37.58 27.59 26.78 37.67 28.72 24.66 36.49 27.95 24.09 3 0 8.85-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 89 37.45 29.84 26.80 37.49 30.63 26.19 35.93 30.57 28.43 35.67 31.66 27.92 37.30 29.94 28.25 38.36 30.84 28.85 3 0 12.17-999 ?-999 ?-999 ? I IOD A 131 mMETA 90 35.03 29.88 29.13 35.35 29.00 29.49 33.03 30.05 30.64 33.41 29.08 31.29 33.69 30.41 29.31 32.83 29.97 28.14 2 0 12.69-999 ?-999 ?-999 ? I IOD A 131 mLEU^A 91 32.06 30.86 31.06 31.88 31.63 30.46 30.51 29.34 32.18 29.98 29.04 31.11 31.34 30.60 32.31 30.40 31.75 32.61 3 0 15.77-999 ?-999 ?-999 ? I IOD A 131 mPRO^A 92 30.33 28.61 33.28 30.77 28.99 34.10 28.20 27.45 32.58 27.88 26.62 31.72 29.56 27.36 33.29 29.42 27.05 34.78 3 0 16.65-999 ?-999 ?-999 ? I IOD A 131 mALA^A 93 27.42 28.48 32.94 27.81 29.06 33.65 26.24 29.00 30.83 25.37 28.64 30.04 26.10 28.70 32.33 25.38 29.86 33.02 2 0 16.98-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 94 27.33 29.66 30.46 27.95 29.91 31.20 27.96 28.73 28.30 27.38 28.43 27.26 27.56 29.98 29.07 28.65 31.05 28.91 3 0 13.65-999 ?-999 ?-999 ? I IOD A 131 mARG^A 95 28.94 28.00 28.81 29.33 28.34 29.67 28.16 25.88 27.87 27.91 25.49 26.73 29.37 26.77 28.14 30.40 26.05 29.00 2 0 11.76-999 ?-999 ?-999 ? I IOD A 131 mASP^A 96 27.40 25.58 28.92 27.71 25.96 29.79 25.21 25.27 27.75 24.63 24.50 26.99 26.21 24.74 28.78 25.52 24.59 30.14 2 0 13.92-999 ?-999 ?-999 ? I IOD A 131 mTYR^A 97 25.00 26.59 27.70 25.57 27.11 28.34 24.29 27.00 25.31 23.43 26.55 24.56 24.03 27.19 26.78 23.92 28.68 27.03 3 0 13.49-999 ?-999 ?-999 ? I IOD A 131 mTYR^A 98 25.49 27.40 24.90 26.07 27.77 25.63 26.38 25.91 23.17 26.22 25.46 22.03 25.92 27.31 23.52 27.03 28.33 23.26 3 0 9.87-999 ?-999 ?-999 ? I IOD A 131 mASP^A 99 26.95 25.21 24.16 27.02 25.71 25.02 28.13 23.67 22.61 27.69 22.91 21.75 27.42 23.84 23.96 26.23 22.87 24.06 2 0 9.65-999 ?-999 ?-999 ? I IOD A 131 mILE^A 100 29.24 24.40 22.44 29.49 24.97 23.22 30.82 23.05 21.12 31.33 22.68 20.07 30.00 24.33 21.20 30.95 25.55 21.05 3 0 5.97-999 ?-999 ?-999 ? I IOD A 131 mGLU^A 101 30.93 22.35 22.25 30.46 22.75 23.04 30.95 20.03 21.53 31.56 19.22 20.85 31.69 21.11 22.29 31.89 20.69 23.74 2 0 8.05-999 ?-999 ?-999 ? I IOD A 131 mALA^A 102 29.62 20.03 21.63 29.25 20.76 22.20 29.09 19.07 19.46 29.20 18.04 18.80 28.82 19.02 20.95 27.34 19.26 21.21 2 0 9.99-999 ?-999 ?-999 ? I IOD A 131 mLEU^A 103 29.20 20.28 18.95 29.09 21.02 19.62 30.63 19.68 17.07 30.57 18.95 16.08 29.45 20.51 17.54 29.74 21.99 17.32 3 0 7.63-999 ?-999 ?-999 ? I IOD A 131 mTRP^A 104 31.73 19.77 17.80 31.69 20.37 18.60 32.89 17.63 18.01 33.95 17.10 18.33 32.88 19.02 17.39 34.13 19.82 17.75 3 0 -8.01-999 ?-999 ?-999 ? I IOD A 131s mGLY^A 105 31.71 17.04 18.16 30.92 17.58 17.85 32.24 15.63 20.11 33.21 14.90 20.33 31.61 15.71 18.73-999.99-999.99-999.99 1 0 11.57-999 ?-999 ?-999 ? I IOD A 131 mGLY^A 106 31.70 16.41 21.04 30.94 16.98 20.72 31.01 16.55 23.33 30.02 17.18 22.96 32.20 16.40 22.40-999.99-999.99-999.99 1 0 11.93-999 ?-999 ?-999 ? I IOD A 131 mGLN^A 107 31.08 15.96 24.52 31.92 15.45 24.70 30.34 17.17 26.46 31.45 17.17 27.00 29.97 16.10 25.45 29.68 14.77 26.16 2 0 14.17-999 ?-999 ?-999 ? I IOD A 131 mLYS^A 108 29.42 18.11 26.68 28.58 18.01 26.14 29.55 18.66 29.07 28.71 17.80 29.36 29.65 19.19 27.64 28.64 20.34 27.42 2 0 13.66-999 ?-999 ?-999 ? I IOD A 131 mPRO^A 109 30.41 19.16 29.97 31.04 19.84 29.60 29.11 19.03 32.10 28.45 20.01 31.79 30.43 18.73 31.38 31.62 19.50 31.96 3 0 16.78-999 ?-999 ?-999 ? I IOD A 131 mSER^A 110 28.74 18.16 33.03 29.37 17.40 33.17 27.37 19.76 34.33 28.36 20.35 34.77 27.50 18.34 33.79 27.46 17.35 34.96 2 0 19.73-999 ?-999 ?-999 ? I IOD A 131 mPHE^A 111 26.17 20.31 34.30 25.44 19.75 33.90 24.99 21.58 36.00 25.40 21.33 37.15 25.96 21.66 34.83 25.40 22.59 33.75 3 0 19.97-999 ?-999 ?-999 ? I IOD A 131 mALA^A 112 23.72 21.79 35.70 23.56 21.96 34.73 22.91 22.72 37.87 23.10 22.28 39.01 22.65 21.77 36.69 22.41 20.34 37.21 2 0 22.97-999 ?-999 ?-999 ? I IOD A 131 mVAL^A 113 22.94 24.02 37.58 22.79 24.23 36.61 22.29 26.27 38.35 21.97 27.02 39.28 23.16 25.04 38.60 24.65 25.48 38.66 3 0 23.91-999 ?-999 ?-999 ? I IOD A 131 mGLY^A 114 21.90 26.46 37.09 22.22 25.78 36.44 21.54 28.32 35.47 22.71 28.69 35.37 21.07 27.60 36.72-999.99-999.99-999.99 1 0 23.20-999 ?-999 ?-999 ? I IOD A 131 mALA^A 115 20.62 28.50 34.51 19.72 28.13 34.75 19.62 29.64 32.52 19.49 29.45 31.31 20.91 29.19 33.24 21.74 28.27 32.32 2 0 20.54-999 ?-999 ?-999 ? I IOD A 131 mALA^A 116 18.70 30.25 33.27 18.97 30.33 34.23 17.62 32.05 31.92 16.78 32.42 31.09 17.42 30.76 32.74 16.42 31.01 33.89 2 0 22.68-999 ?-999 ?-999 ? I IOD A 131 mLYS^A 117 18.74 32.72 32.18 19.31 32.30 32.89 20.55 33.86 31.00 21.42 34.59 31.48 19.09 33.96 31.49 18.94 35.16 32.43 2 0 21.46-999 ?-999 ?-999 ? I IOD A 131 mPRO^A 118 20.83 32.94 30.05 20.02 32.41 29.76 22.56 33.85 28.52 23.75 34.08 28.27 22.16 32.71 29.47 21.99 31.39 28.75 3 0 17.67-999 ?-999 ?-999 ? I IOD A 131 mTRP^A 119 21.55 34.54 27.99 20.65 34.21 28.27 21.88 36.96 27.90 22.25 38.01 27.37 21.75 35.67 27.09 20.56 35.81 26.13 3 0 17.63-999 ?-999 ?-999 ? I IOD A 131 mSER^A 120 21.58 36.86 29.20 21.30 35.95 29.48 22.86 37.85 31.05 23.76 38.72 31.02 21.66 38.01 30.11 20.36 38.12 30.92 2 0 20.69-999 ?-999 ?-999 ? I IOD A 131 mMETB 1 20.09 14.29 -0.02 21.06 14.34 -0.27 17.81 15.23 -0.44 18.30 15.84 -1.39 18.64 14.22 0.35 18.49 14.48 1.84 2 0 23.67-999 ?-999 ?-999 ? I IOD B 131 mGLU^B 2 16.56 15.42 -0.03 16.30 14.87 0.77 15.89 17.83 -0.37 16.33 18.17 0.72 15.65 16.35 -0.71 14.19 16.01 -0.40 2 0 22.15-999 ?-999 ?-999 ? I IOD B 131 mILE^B 3 15.57 18.69 -1.33 15.22 18.26 -2.16 15.32 20.65 0.20 16.12 21.30 0.87 15.73 20.14 -1.19 14.91 20.89 -2.29 3 0 18.51-999 ?-999 ?-999 ? I IOD B 131 mGLN^B 4 14.10 20.36 0.65 13.53 19.82 0.04 14.24 20.00 3.09 13.98 20.27 4.26 13.69 20.85 1.97 12.16 20.94 2.07 2 0 18.96-999 ?-999 ?-999 ? I IOD B 131 mGLU^B 5 14.99 18.96 2.74 15.10 18.84 1.76 16.85 18.74 4.26 17.03 18.90 5.45 15.59 18.08 3.74 15.95 16.72 3.14 2 0 21.17-999 ?-999 ?-999 ? I IOD B 131 mILE^B 6 17.73 19.11 3.33 17.46 18.90 2.39 18.70 21.08 4.40 19.49 21.53 5.22 18.99 19.77 3.68 19.82 20.06 2.44 3 0 18.80-999 ?-999 ?-999 ? I IOD B 131 mSER^B 7 17.57 21.68 4.07 17.03 21.21 3.37 16.93 22.77 6.17 17.42 23.56 6.97 17.16 22.93 4.68 15.88 23.44 4.04 2 0 16.61-999 ?-999 ?-999 ? I IOD B 131 mLYS^B 8 16.17 21.75 6.54 15.84 21.19 5.79 17.11 21.08 8.73 17.19 21.26 9.94 15.87 21.49 7.95 14.81 20.39 8.06 2 0 19.63-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 9 18.08 20.52 8.00 17.86 20.45 7.03 20.19 21.27 8.92 20.86 21.30 9.96 19.34 20.05 8.57 20.05 19.18 7.53 3 0 17.87-999 ?-999 ?-999 ? I IOD A 131 mALA^B 10 20.16 22.28 8.04 19.57 22.10 7.25 20.30 24.36 9.34 21.01 25.04 10.07 20.91 23.52 8.22 20.90 24.31 6.93 2 0 15.73-999 ?-999 ?-999 ? I IOD A 131 mILE^B 11 18.98 24.30 9.44 18.53 23.72 8.77 18.50 24.42 11.85 18.85 25.11 12.80 18.25 25.04 10.47 16.74 25.05 10.17 3 0 16.66-999 ?-999 ?-999 ? I IOD A 131 mGLU^B 12 18.31 23.11 11.94 18.01 22.66 11.09 19.93 22.70 13.68 20.15 22.94 14.87 18.53 22.40 13.19 18.35 20.89 12.98 2 0 16.06-999 ?-999 ?-999 ? I IOD A 131 mALA^B 13 20.89 22.71 12.75 20.55 22.51 11.83 22.45 24.38 13.66 23.23 24.57 14.59 22.30 22.99 13.06 23.14 22.87 11.80 2 0 12.49-999 ?-999 ?-999 ? I IOD A 131 mLEU^B 14 21.72 25.34 13.13 21.14 25.06 12.36 21.16 26.70 15.04 21.53 27.52 15.89 21.77 26.69 13.64 21.00 27.64 12.72 3 0 12.15-999 ?-999 ?-999 ? I IOD A 131 mGLU^B 15 20.23 25.78 15.29 20.03 25.17 14.52 20.49 25.03 17.64 20.31 25.24 18.83 19.59 25.71 16.60 18.26 24.96 16.52 2 0 13.89-999 ?-999 ?-999 ? I IOD A 131 mASP^B 16 21.44 24.23 17.19 21.50 24.13 16.20 23.16 24.58 18.88 23.60 24.32 19.99 22.31 23.56 18.14 23.22 22.55 17.45 2 0 11.67-999 ?-999 ?-999 ? I IOD A 131 mILE^B 17 23.41 25.73 18.27 23.01 25.81 17.35 23.32 28.01 19.18 23.73 29.15 18.96 24.21 26.77 18.92 25.44 27.22 18.05 3 0 9.38-999 ?-999 ?-999 ? I IOD A 131 mLYS^B 18 22.10 27.76 19.64 21.90 26.79 19.75 21.17 30.01 19.01 21.52 31.13 19.40 21.15 28.82 19.96 21.38 29.30 21.40 2 0 12.72-999 ?-999 ?-999 ? I IOD A 131 mGLY^B 19 20.79 29.77 17.76 20.55 28.82 17.57 19.51 31.66 16.99 18.44 31.13 17.30 20.75 30.83 16.78-999.99-999.99-999.99 1 0 13.22-999 ?-999 ?-999 ? I IOD A 131 mLYS^B 20 19.63 32.97 16.82 20.55 33.26 16.56 17.82 34.25 15.71 18.46 34.34 14.66 18.51 33.88 17.01 18.99 35.14 17.72 2 0 16.40-999 ?-999 ?-999 ? I IOD A 131 mASP^B 21 16.51 34.46 15.79 16.14 34.33 16.71 15.98 34.10 13.35 16.17 34.73 12.31 15.68 34.85 14.65 15.79 36.35 14.40 2 0 17.55-999 ?-999 ?-999 ? I IOD B 131 mILE^B 22 16.00 32.78 13.42 15.80 32.40 14.32 15.09 31.95 11.28 13.96 31.69 11.68 16.28 31.96 12.25 16.60 30.52 12.66 3 0 15.91-999 ?-999 ?-999 ? I IOD B 131 mILE^B 23 15.35 32.25 10.01 16.31 32.44 9.80 14.64 31.53 7.74 15.82 31.41 7.40 14.28 32.28 9.02 13.90 33.72 8.64 3 0 14.06-999 ?-999 ?-999 ? I IOD B 131 mGLU^B 24 13.63 31.06 7.04 12.72 31.25 7.43 12.98 30.96 4.68 11.77 31.03 4.80 13.83 30.34 5.80 13.43 28.87 5.99 2 0 13.09-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 25 13.63 31.43 3.61 14.62 31.32 3.65 12.98 31.17 1.24 14.01 30.54 0.95 12.91 32.03 2.49 13.48 33.41 2.16 3 0 11.29-999 ?-999 ?-999 ? I IOD B 131 mASP^B 26 11.89 31.15 0.48 11.14 31.72 0.83 12.15 31.19 -1.96 11.27 31.77 -2.61 11.80 30.36 -0.74 10.39 29.80 -0.89 2 0 12.43-999 ?-999 ?-999 ? I IOD B 131 mTHR^B 27 13.43 31.25 -2.29 14.03 30.71 -1.71 13.63 31.38 -4.77 14.00 31.91 -5.83 13.88 32.04 -3.43 15.36 32.32 -3.31 2 0 9.91-999 ?-999 ?-999 ? I IOD B 131 mSER^B 28 13.01 30.20 -4.71 12.79 29.92 -3.78 12.28 30.20 -7.12 12.89 30.06 -8.19 12.68 29.40 -5.89 11.55 28.43 -5.53 2 0 13.06-999 ?-999 ?-999 ? I IOD B 131 mLYS^B 29 11.26 31.04 -6.99 10.86 31.08 -6.08 11.44 33.19 -8.23 10.91 34.07 -8.90 10.80 31.82 -8.13 9.27 31.96 -8.06 2 0 14.12-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 30 12.59 33.38 -7.59 12.93 32.59 -7.08 14.62 34.58 -8.33 15.11 35.56 -8.88 13.27 34.67 -7.64 13.44 35.25 -6.24 3 0 10.95-999 ?-999 ?-999 ? I IOD B 131 mTHR^B 31 15.23 33.41 -8.27 14.74 32.71 -7.76 16.78 31.70 -9.14 16.08 30.83 -8.61 16.52 33.18 -8.92 17.72 33.72 -8.10 2 0 10.13-999 ?-999 ?-999 ? I IOD B 131 mSER^B 32 17.82 31.43 -9.92 18.30 32.24 -10.26 19.39 29.66 -9.38 19.71 28.48 -9.29 18.19 30.07 -10.23 18.53 29.97 -11.71 2 0 12.07-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 33 20.02 30.64 -8.76 19.63 31.55 -8.92 20.92 29.38 -6.84 21.73 28.48 -6.61 21.19 30.41 -7.92 21.62 31.72 -7.27 3 0 9.63-999 ?-999 ?-999 ? I IOD B 131 mPHE^B 34 19.77 29.53 -6.17 19.23 30.31 -6.48 17.85 28.61 -4.86 17.16 29.55 -5.23 19.37 28.62 -5.10 20.11 28.99 -3.80 3 0 9.97-999 ?-999 ?-999 ? I IOD B 131 mGLN^B 35 17.35 27.55 -4.24 18.03 26.86 -3.98 15.52 27.94 -2.57 14.53 28.67 -2.42 15.92 27.43 -3.96 15.47 25.97 -4.10 2 0 12.02-999 ?-999 ?-999 ? I IOD B 131 mARG^B 36 16.28 27.55 -1.55 17.05 26.96 -1.80 17.14 28.72 0.44 18.30 28.34 0.27 15.98 27.96 -0.19 15.63 26.75 0.65 2 0 11.37-999 ?-999 ?-999 ? I IOD B 131 mMETB 37 16.82 29.78 1.16 15.84 29.97 1.19 17.49 30.67 3.33 16.33 30.67 3.72 17.81 30.61 1.85 17.80 32.02 1.29 2 0 8.76-999 ?-999 ?-999 ? I IOD B 131 mILE^B 38 18.52 30.75 4.16 19.42 30.76 3.73 19.11 31.96 6.20 20.29 32.13 5.87 18.29 30.83 5.60 18.70 29.53 6.27 3 0 10.47-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 39 18.50 32.74 7.08 17.55 32.50 7.27 19.06 33.75 9.23 17.96 33.91 9.74 19.21 33.84 7.72 18.64 35.20 7.26 3 0 10.34-999 ?-999 ?-999 ? I IOD B 131 mALA^B 40 20.15 33.47 9.94 20.98 33.34 9.39 21.02 34.44 12.00 21.98 34.87 11.37 20.09 33.39 11.39 20.48 31.99 11.86 2 0 13.72-999 ?-999 ?-999 ? I IOD B 131 mTHR^B 41 20.72 34.85 13.24 19.92 34.38 13.63 22.39 35.35 15.03 22.01 34.47 15.79 21.49 35.88 13.94 20.56 36.92 14.58 2 0 15.19-999 ?-999 ?-999 ? I IOD A 131 mGLY^B 42 23.59 35.91 15.12 23.79 36.60 14.43 24.85 36.75 16.97 25.18 37.78 16.39 24.53 35.51 16.17-999.99-999.99-999.99 1 0 12.33-999 ?-999 ?-999 ? I IOD A 131 mASP^B 43 24.76 36.67 18.30 24.49 35.77 18.64 26.51 38.25 19.24 26.81 39.31 19.77 25.04 37.83 19.15 24.50 37.59 20.56 2 0 13.83-999 ?-999 ?-999 ? I IOD A 131 mSER^B 44 27.43 37.45 18.71 27.08 36.62 18.28 29.61 37.04 17.74 29.21 35.95 17.36 28.84 37.82 18.77 29.38 37.50 20.15 2 0 11.85-999 ?-999 ?-999 ? I IOD A 131 mASN^B 45 30.73 37.58 17.29 30.97 38.46 17.68 31.71 35.44 16.67 31.65 34.55 15.82 31.52 36.88 16.28 32.88 37.51 16.16 2 0 10.07-999 ?-999 ?-999 ? I IOD A 131 mARG^B 46 31.95 35.22 17.95 31.98 36.04 18.52 30.94 33.03 18.12 31.08 31.96 17.54 32.15 33.88 18.45 32.38 33.91 19.97 2 0 7.11-999 ?-999 ?-999 ? I IOD A 131 mGLN^B 47 29.75 33.53 18.45 29.77 34.42 18.90 28.30 32.69 16.68 27.85 31.66 16.18 28.55 32.77 18.17 27.33 33.40 18.83 2 0 7.61-999 ?-999 ?-999 ? I IOD A 131 mVAL^B 48 28.59 33.76 15.98 28.96 34.53 16.49 29.18 32.72 13.86 28.69 31.98 13.02 28.34 33.76 14.55 28.65 35.10 13.95 3 0 8.81-999 ?-999 ?-999 ? I IOD A 131 mLYS^B 49 30.46 32.68 14.22 30.71 33.34 14.91 31.04 30.30 14.04 31.26 29.36 13.28 31.38 31.72 13.62 32.82 32.08 14.01 2 0 6.19-999 ?-999 ?-999 ? I IOD A 131 mALA^B 50 30.49 30.14 15.24 30.37 30.99 15.76 28.87 28.35 14.98 28.77 27.18 14.60 30.10 28.83 15.76 29.79 28.92 17.23 2 0 4.00-999 ?-999 ?-999 ? I IOD A 131 mLEU^B 51 27.93 29.25 14.75 28.12 30.16 15.12 27.17 28.52 12.61 26.72 27.50 12.08 26.74 28.92 14.01 25.79 30.13 13.95 3 0 7.60-999 ?-999 ?-999 ? I IOD A 131 mALA^B 52 28.06 29.31 12.01 28.34 30.10 12.55 29.28 27.68 10.66 29.11 26.90 9.73 28.57 29.02 10.67 29.53 30.11 10.22 2 0 8.29-999 ?-999 ?-999 ? I IOD A 131 mASN^B 53 30.08 27.39 11.69 30.15 28.09 12.39 29.81 24.97 11.89 29.92 23.96 11.20 30.79 26.11 11.72 31.82 26.06 12.85 2 0 -6.05-999 ?-999 ?-999 ? I IOD A 131s mSER^B 54 28.87 25.13 12.81 28.89 26.00 13.30 27.17 23.71 11.75 26.98 22.53 11.46 27.88 24.08 13.05 26.88 24.53 14.11 2 0 7.45-999 ?-999 ?-999 ? I IOD A 131 mVAL^B 55 26.78 24.71 10.97 26.98 25.63 11.31 26.97 23.63 8.76 26.48 22.75 8.07 26.10 24.44 9.72 25.70 25.73 8.99 3 0 10.70-999 ?-999 ?-999 ? I IOD A 131 mGLN^B 56 28.27 23.92 8.70 28.58 24.66 9.30 29.35 21.75 8.32 29.21 20.78 7.57 29.12 23.16 7.81 30.45 23.85 7.60 2 0 10.93-999 ?-999 ?-999 ? I IOD A 131 mVAL^B 57 29.70 21.61 9.59 29.76 22.46 10.11 28.75 19.36 10.06 28.92 18.15 9.91 29.96 20.28 10.13 30.43 20.35 11.57 3 0 10.28-999 ?-999 ?-999 ? I IOD A 131 mLYS^B 58 27.56 19.93 10.17 27.59 20.92 10.28 25.98 18.68 8.73 25.61 17.52 8.53 26.32 19.17 10.14 25.17 20.02 10.68 2 0 12.66-999 ?-999 ?-999 ? I IOD A 131 mLEU^B 59 26.09 19.57 7.75 26.38 20.48 8.05 26.86 18.27 5.82 26.59 17.55 4.86 25.81 19.22 6.37 25.75 20.46 5.49 3 0 15.28-999 ?-999 ?-999 ? I IOD A 131 mLYS^B 60 28.06 18.27 6.39 28.17 18.92 7.15 28.91 15.96 6.41 29.05 15.02 5.64 29.11 17.38 5.90 30.50 17.89 6.30 2 0 15.38-999 ?-999 ?-999 ? I IOD A 131 mGLU^B 61 28.58 15.79 7.69 28.49 16.63 8.22 27.16 13.81 7.61 26.91 12.63 7.79 28.39 14.44 8.23 28.25 14.46 9.76 2 0 16.18-999 ?-999 ?-999 ? I IOD A 131 mALA^B 62 26.38 14.60 6.87 26.70 15.55 6.81 25.40 13.90 4.73 24.48 13.58 3.97 25.17 14.11 6.23 24.01 15.09 6.45 2 0 18.78-999 ?-999 ?-999 ? I IOD A 131 mGLY^B 63 26.65 14.09 4.32 27.30 14.37 5.03 26.50 14.98 2.01 25.89 14.69 0.98 27.02 13.90 2.93-999.99-999.99-999.99 1 0 20.33-999 ?-999 ?-999 ? I IOD A 131 mVAL^B 64 26.72 16.23 2.39 27.21 16.32 3.26 27.43 18.32 1.45 27.56 19.27 2.21 26.28 17.37 1.60 25.14 18.14 2.28 3 0 19.60-999 ?-999 ?-999 ? I IOD A 131 mASP^B 65 28.28 18.06 0.47 28.06 17.26 -0.08 28.98 20.37 0.21 27.87 20.65 -0.22 29.44 18.92 0.26 30.13 18.52 -1.03 2 0 19.09-999 ?-999 ?-999 ? I IOD A 131 mILE^B 66 29.85 21.27 0.67 30.71 20.88 1.00 30.41 23.42 -0.35 31.64 23.31 -0.33 29.56 22.70 0.67 29.83 23.33 2.05 3 0 16.91-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 67 29.76 24.16 -1.23 28.76 24.15 -1.12 31.54 25.83 -1.68 32.52 26.14 -2.36 30.44 24.93 -2.26 29.45 25.80 -3.03 3 0 15.31-999 ?-999 ?-999 ? I IOD B 131 mGLY^B 68 31.37 26.24 -0.43 30.54 25.93 0.02 31.78 28.14 1.12 30.60 28.48 1.01 32.37 27.09 0.20-999.99-999.99-999.99 1 0 14.95-999 ?-999 ?-999 ? I IOD B 131 mSER^B 69 32.60 28.65 2.03 33.52 28.27 2.01 32.85 30.98 2.63 33.77 31.01 1.82 32.15 29.67 2.96 32.48 29.27 4.40 2 0 13.73-999 ?-999 ?-999 ? I IOD B 131 mGLU^B 70 32.42 32.05 3.28 31.68 31.88 3.92 32.71 34.24 4.24 31.62 34.18 4.82 33.01 33.37 3.04 32.40 33.99 1.78 2 0 12.76-999 ?-999 ?-999 ? I IOD B 131 mGLY^B 71 33.68 35.06 4.63 34.52 35.01 4.09 33.53 35.20 7.10 33.14 35.75 8.13 33.48 35.93 5.77-999.99-999.99-999.99 1 0 13.82-999 ?-999 ?-999 ? I IOD B 131 mHIS^B 72 34.00 33.96 7.09 34.28 33.63 6.19 35.13 33.76 9.27 35.19 33.39 10.44 34.08 33.19 8.32 34.45 31.73 8.02 3 0 10.75-999 ?-999 ?-999 ? I IOD A 131 mGLU^B 73 35.95 34.67 8.77 35.76 34.90 7.81 36.55 36.33 10.56 36.61 36.11 11.77 37.02 35.28 9.54 38.03 35.88 8.56 2 0 11.77-999 ?-999 ?-999 ? I IOD A 131 mSER^B 74 36.09 37.48 10.07 36.08 37.52 9.07 34.46 38.15 11.80 34.29 38.66 12.90 35.64 38.56 10.93 35.24 39.76 10.09 2 0 13.28-999 ?-999 ?-999 ? I IOD A 131 mGLY^B 75 33.62 37.26 11.28 33.85 36.95 10.36 31.34 37.83 12.10 30.61 37.91 13.08 32.46 36.81 12.03-999.99-999.99-999.99 1 0 11.07-999 ?-999 ?-999 ? I IOD A 131 mGLU^B 76 31.18 38.61 11.04 31.80 38.43 10.27 29.03 39.24 10.11 27.86 39.44 10.43 30.16 39.63 11.03 30.79 40.94 10.59 2 0 14.37-999 ?-999 ?-999 ? I IOD A 131 mTRP^B 77 29.40 38.65 8.99 30.39 38.56 8.89 29.08 37.00 7.28 29.86 37.17 6.35 28.44 38.19 7.99 28.16 39.31 6.99 3 0 11.59-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 78 28.75 35.80 7.76 28.11 35.83 8.53 28.24 33.98 6.28 27.07 33.94 6.63 29.29 34.58 7.19 29.63 33.55 8.31 3 0 11.85-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 79 28.67 33.54 5.09 29.66 33.65 4.96 28.20 31.53 3.76 29.20 31.33 3.09 27.78 32.94 4.09 27.81 33.75 2.80 3 0 9.40-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 80 27.41 30.56 4.19 26.62 30.86 4.72 26.95 28.69 2.66 25.77 28.38 2.75 27.73 29.16 3.90 27.37 28.26 5.06 3 0 11.62-999 ?-999 ?-999 ? I IOD B 131 mASP^B 81 27.64 28.62 1.53 28.60 28.88 1.62 26.87 26.69 0.12 27.86 25.97 -0.01 27.03 28.21 0.26 27.86 28.76 -0.90 2 0 10.86-999 ?-999 ?-999 ? I IOD B 131 mALA^B 82 25.64 26.20 0.13 24.91 26.88 0.23 24.65 24.38 -1.26 23.74 23.55 -1.23 25.40 24.77 0.01 24.65 24.25 1.23 2 0 13.39-999 ?-999 ?-999 ? I IOD B 131 mGLY^B 83 25.03 24.98 -2.38 25.77 25.65 -2.28 23.02 25.24 -3.91 22.90 26.40 -4.31 24.40 24.65 -3.65-999.99-999.99-999.99 1 0 13.35-999 ?-999 ?-999 ? I IOD B 131 mASP^B 84 21.97 24.45 -3.70 22.20 23.53 -3.39 20.09 25.59 -2.68 19.02 26.20 -2.68 20.61 24.92 -3.93 19.70 23.76 -4.32 2 0 12.95-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 85 20.85 25.46 -1.59 21.67 24.91 -1.73 21.71 26.77 0.24 22.83 26.25 0.19 20.49 26.07 -0.32 20.01 25.03 0.70 3 0 11.67-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 86 21.50 27.96 0.77 20.55 28.27 0.75 22.16 29.33 2.66 21.02 29.78 2.81 22.59 28.72 1.34 23.04 29.82 0.36 3 0 9.36-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 87 23.08 29.33 3.63 23.95 28.92 3.36 23.60 31.16 5.22 24.78 31.24 4.91 22.82 29.88 4.97 23.21 28.89 6.09 3 0 10.14-999 ?-999 ?-999 ? I IOD B 131 mHIS^B 88 22.90 32.15 5.78 21.94 31.92 5.93 23.45 33.61 7.67 22.39 33.62 8.27 23.49 33.44 6.15 22.71 34.60 5.54 3 0 8.89-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 89 24.62 33.72 8.27 25.41 33.67 7.65 25.37 35.29 9.85 26.47 35.53 9.35 24.74 33.91 9.71 25.66 32.87 10.34 3 0 12.18-999 ?-999 ?-999 ? I IOD B 131 mMETB 90 24.68 36.20 10.53 23.80 35.90 10.91 24.85 38.24 11.99 23.89 37.87 12.66 25.21 37.54 10.68 24.76 38.37 9.48 2 0 12.67-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 91 25.66 39.23 12.36 26.42 39.40 11.74 24.15 40.81 13.44 23.85 41.32 12.35 25.42 39.98 13.58 26.58 40.92 13.85 3 0 15.63-999 ?-999 ?-999 ? I IOD A 131 mPRO^B 92 23.42 41.01 14.55 23.79 40.59 15.37 22.27 43.13 13.81 21.42 43.45 12.96 22.17 41.79 14.55 21.88 41.95 16.03 3 0 16.63-999 ?-999 ?-999 ? I IOD B 131 mALA^B 93 23.28 43.92 14.13 23.88 43.55 14.85 23.78 45.02 11.99 23.40 45.85 11.17 23.49 45.21 13.48 24.65 45.96 14.15 2 0 16.93-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 94 24.46 43.92 11.64 24.73 43.32 12.40 23.53 43.22 9.49 23.24 43.74 8.41 24.77 43.66 10.25 25.85 42.59 10.10 3 0 13.58-999 ?-999 ?-999 ? I IOD B 131 mARG^B 95 22.78 42.27 10.05 23.11 41.92 10.92 20.65 43.02 9.10 20.23 43.22 7.96 21.56 41.82 9.39 20.84 40.81 10.27 2 0 11.73-999 ?-999 ?-999 ? I IOD B 131 mASP^B 96 20.37 43.82 10.12 20.78 43.55 10.99 20.05 45.98 8.88 19.27 46.51 8.08 19.53 45.01 9.96 19.41 45.74 11.30 2 0 13.88-999 ?-999 ?-999 ? I IOD B 131 mTYR^B 97 21.36 46.21 8.84 21.88 45.69 9.51 21.74 46.82 6.41 21.25 47.64 5.64 21.95 47.14 7.88 23.44 47.26 8.11 3 0 13.41-999 ?-999 ?-999 ? I IOD B 131 mTYR^B 98 22.16 45.62 6.03 22.55 45.07 6.77 20.64 44.69 4.35 20.18 44.81 3.22 22.05 45.17 4.66 23.07 44.05 4.43 3 0 9.79-999 ?-999 ?-999 ? I IOD B 131 mASP^B 99 19.96 44.15 5.36 20.47 44.10 6.22 18.42 42.90 3.86 17.66 43.32 2.99 18.59 43.67 5.18 17.62 44.86 5.24 2 0 9.63-999 ?-999 ?-999 ? I IOD B 131 mILE^B 100 19.13 41.79 3.73 19.70 41.56 4.52 17.77 40.17 2.45 17.41 39.63 1.42 19.06 40.99 2.50 20.28 40.02 2.35 3 0 5.98-999 ?-999 ?-999 ? I IOD B 131 mGLU^B 101 17.09 40.09 3.59 17.48 40.58 4.36 14.77 40.05 2.88 13.95 39.42 2.20 15.86 39.33 3.66 15.43 39.17 5.11 2 0 8.14-999 ?-999 ?-999 ? I IOD B 131 mALA^B 102 14.76 41.37 2.95 15.49 41.76 3.51 13.79 41.84 0.77 12.76 41.70 0.11 13.75 42.15 2.25 13.97 43.64 2.48 2 0 10.06-999 ?-999 ?-999 ? I IOD B 131 mLEU^B 103 15.00 41.74 0.24 15.74 41.88 0.90 14.38 40.25 -1.57 13.61 40.30 -2.54 15.22 41.45 -1.16 16.70 41.14 -1.37 3 0 7.70-999 ?-999 ?-999 ? I IOD B 131 mTRP^B 104 14.49 39.17 -0.82 15.10 39.23 -0.04 12.35 38.00 -0.56 11.80 36.95 -0.22 13.73 38.00 -1.18 14.53 36.76 -0.79 3 0 8.16-999 ?-999 ?-999 ? I IOD B 131 mGLY^B 105 11.77 39.18 -0.44 12.30 39.96 -0.76 10.36 38.71 1.54 9.62 37.76 1.80 10.44 39.29 0.14-999.99-999.99-999.99 1 0 11.69-999 ?-999 ?-999 ? I IOD B 131 mGLY^B 106 11.14 39.28 2.44 11.71 40.02 2.10 11.29 40.03 4.71 11.92 41.01 4.31 11.14 38.81 3.81-999.99-999.99-999.99 1 0 12.06-999 ?-999 ?-999 ? I IOD B 131 mGLN^B 107 10.72 39.99 5.90 10.21 39.16 6.12 11.94 40.80 7.81 11.95 39.71 8.38 10.86 41.13 6.80 9.53 41.44 7.50 2 0 14.26-999 ?-999 ?-999 ? I IOD B 131 mLYS^B 108 12.87 41.73 8.00 12.76 42.55 7.45 13.44 41.66 10.39 12.59 42.50 10.66 13.96 41.52 8.96 15.11 42.53 8.70 2 0 13.72-999 ?-999 ?-999 ? I IOD B 131 mPRO^B 109 13.95 40.82 11.31 14.63 40.19 10.95 13.84 42.19 13.39 14.82 42.85 13.06 13.53 40.85 12.71 14.31 39.68 13.32 3 0 16.83-999 ?-999 ?-999 ? I IOD B 131 mSER^B 110 12.98 42.59 14.33 12.22 41.96 14.48 14.58 43.99 15.58 15.17 43.02 16.03 13.16 43.85 15.05 12.18 43.92 16.23 2 0 19.76-999 ?-999 ?-999 ? I IOD B 131 mPHE^B 111 15.13 45.20 15.51 14.56 45.91 15.10 16.41 46.42 17.16 16.16 46.04 18.32 16.48 45.42 16.02 17.41 45.95 14.92 3 0 19.97-999 ?-999 ?-999 ? I IOD B 131 mALA^B 112 16.62 47.69 16.82 16.78 47.82 15.85 17.56 48.56 18.96 17.13 48.42 20.12 16.60 48.79 17.79 15.18 49.04 18.30 2 0 22.95-999 ?-999 ?-999 ? I IOD B 131 mVAL^B 113 18.86 48.52 18.66 19.06 48.63 17.69 21.12 49.20 19.40 21.88 49.54 20.31 19.89 48.33 19.69 20.34 46.84 19.78 3 0 23.87-999 ?-999 ?-999 ? I IOD B 131 mGLY^B 114 21.31 49.55 18.12 20.61 49.21 17.49 23.15 49.87 16.48 23.53 48.69 16.41 22.44 50.38 17.73-999.99-999.99-999.99 1 0 23.13-999 ?-999 ?-999 ? I IOD B 131 mALA^B 115 23.33 50.76 15.50 22.95 51.66 15.71 24.45 51.69 13.47 24.24 51.79 12.25 24.00 50.43 14.23 23.08 49.58 13.34 2 0 20.45-999 ?-999 ?-999 ? I IOD B 131 mALA^B 116 25.06 52.65 14.19 25.15 52.41 15.16 26.84 53.69 12.80 27.21 54.50 11.94 25.56 53.91 13.61 25.81 54.93 14.73 2 0 22.57-999 ?-999 ?-999 ? I IOD B 131 mLYS^B 117 27.51 52.57 13.08 27.10 52.02 13.80 28.65 50.73 11.95 29.38 49.87 12.45 28.75 52.20 12.39 29.95 52.39 13.32 2 0 21.32-999 ?-999 ?-999 ? I IOD B 131 mPRO^B 118 27.72 50.42 11.01 27.19 51.22 10.71 28.62 48.65 9.53 28.85 47.45 9.31 27.49 49.07 10.47 26.16 49.22 9.75 3 0 17.54-999 ?-999 ?-999 ? I IOD B 131 mTRP^B 119 29.31 49.65 8.96 28.98 50.55 9.21 31.73 49.31 8.87 32.77 48.94 8.34 30.44 49.42 8.06 30.57 50.58 7.06 3 0 17.48-999 ?-999 ?-999 ? I IOD B 131 mSER^B 120 31.64 49.65 10.15 30.73 49.94 10.43 32.64 48.42 12.03 33.52 47.53 12.02 32.79 49.59 11.05 32.92 50.92 11.83 2 0 20.54-999 ?-999 ?-999 ? I IOD B 131