HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 27-APR-06 2GTA COMPND HYPOTHETICAL PROTEIN YPJD; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 STRAIN: 168; SOURCE 5 GENE: YPJD; 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: PET21 AUTHOR S.M.VOROBIEV,W.ZHOU,J.SEETHARAMAN,D.WANG,L.C.MA,T.ACTON, AUTHOR 2 R.XIO,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 6 8 HET MSE A 30 8 HET MSE A 31 8 HET MSE A 63 8 HET MSE A 93 8 HET MSE B 1 8 HET MSE B 6 8 HET MSE B 30 8 HET MSE B 31 8 HET MSE B 63 8 HET MSE B 93 8 HET MSE C 6 8 HET MSE C 30 8 HET MSE C 31 8 HET MSE C 63 8 HET MSE C 93 8 HET MSE D 6 8 HET MSE D 30 8 HET MSE D 31 8 HET MSE D 63 8 HET MSE D 93 8 HET NA D 301 1 HET NA B 302 1 HET NA C 303 1 HET NA A 304 1 SITE 1 AC1 4 GLU D 37 GLU D 40 GLU D 66 ASP D 69 SITE 1 AC2 4 GLU B 37 GLU B 40 GLU B 66 ASP B 69 SITE 1 AC3 4 GLU C 37 GLU C 40 GLU C 66 ASP C 69 SITE 1 AC4 5 GLU A 37 GLU A 40 GLU A 66 ASP A 69 mMETA 1 9.14 49.49 28.67 9.73 50.29 28.82 7.71 47.78 29.79 6.51 47.50 29.91 8.26 48.31 28.44 9.05 47.22 27.72 2 0 31.22-999 ?-999 ?-999 ? NA NA A 304 mSER.A 2 8.60 47.64 30.78 9.53 47.89 30.54 9.28 47.19 33.19 10.48 47.04 32.92 8.19 47.15 32.10 7.64 45.73 31.97 2 0 28.06-999 ?-999 ?-999 ? NA NA A 304 mASP.A 3 8.83 47.38 34.44 7.84 47.45 34.47 9.69 46.16 36.43 9.00 45.22 36.06 9.69 47.48 35.63 9.18 48.61 36.55 2 0 24.25-999 ?-999 ?-999 ? NA NA A 304 mLYS.A 4 10.44 46.12 37.53 10.91 46.97 37.74 9.39 44.60 39.30 8.91 45.48 40.01 10.55 44.91 38.35 11.84 44.93 39.18 2 0 21.74-999 ?-999 ?-999 ? NA NA A 304 mTHR~A 5 8.98 43.34 39.31 9.46 42.74 38.68 8.48 42.39 41.49 9.64 41.97 41.53 7.89 42.90 40.18 7.08 41.76 39.55 2 0 22.31-999 ?-999 ?-999 ? NA NA A 304 mMETA 6 7.68 42.43 42.55 6.76 42.79 42.37 8.45 40.47 43.78 9.38 40.01 44.44 8.13 41.97 43.85 7.06 42.26 44.90 2 0 19.93-999 ?-999 ?-999 ? NA NA A 304 mLYS~A 7 7.67 39.73 42.98 6.96 40.25 42.51 9.22 38.02 42.15 9.93 37.09 42.52 7.88 38.29 42.83 6.75 37.66 42.00 2 0 21.83-999 ?-999 ?-999 ? NA NA D 301 mASP~A 8 9.56 38.85 41.18 8.89 39.57 40.98 11.99 39.02 41.39 13.04 38.38 41.33 10.82 38.70 40.47 10.85 39.60 39.23 2 0 21.79-999 ?-999 ?-999 ? NA NA A 304 mILE~A 9 11.82 40.02 42.26 10.94 40.48 42.20 13.13 39.19 44.13 14.27 38.85 44.42 12.89 40.37 43.19 12.53 41.65 44.01 3 0 17.99-999 ?-999 ?-999 ? NA NA A 304 mGLN~A 10 12.05 38.57 44.60 11.17 38.95 44.32 12.90 36.31 44.71 13.82 35.66 45.21 12.21 37.42 45.48 10.86 36.94 46.00 2 0 18.37-999 ?-999 ?-999 ? NA NA A 304 mALA~A 11 12.47 36.10 43.47 11.73 36.70 43.17 14.53 35.35 42.38 15.36 34.46 42.47 13.06 35.07 42.64 12.32 34.97 41.32 2 0 21.14-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 12 14.85 36.60 42.05 14.07 37.23 42.02 17.12 36.61 42.93 18.21 36.06 42.74 16.22 36.98 41.76 16.30 38.48 41.49 2 0 19.39-999 ?-999 ?-999 ? NA NA A 304 mVAL~A 13 16.67 36.93 44.14 15.77 37.38 44.14 17.63 35.13 45.48 18.75 34.67 45.67 17.42 36.64 45.34 16.69 37.22 46.57 3 0 16.71-999 ?-999 ?-999 ? NA NA A 304 mASP~A 14 16.55 34.37 45.35 15.71 34.88 45.17 17.58 32.25 44.49 18.24 31.27 44.86 16.61 32.91 45.47 15.21 32.31 45.28 2 0 19.64-999 ?-999 ?-999 ? NA NA A 304 mARG~A 15 17.66 32.76 43.26 17.05 33.54 43.10 19.99 32.50 42.65 20.92 31.75 42.34 18.57 32.20 42.24 18.33 32.80 40.84 2 0 21.67-999 ?-999 ?-999 ? NA NA A 304 mTYR~A 16 20.16 33.61 43.35 19.31 34.13 43.51 21.88 33.10 45.00 22.95 32.51 44.97 21.46 34.03 43.85 21.38 35.49 44.33 3 0 18.92-999 ?-999 ?-999 ? NA NA A 304 mILE~A 17 21.02 32.99 46.01 20.19 33.54 45.90 21.41 30.67 46.77 22.15 29.90 47.39 21.30 32.15 47.16 20.18 32.31 48.23 3 0 18.55-999 ?-999 ?-999 ? NA NA A 304 mGLY~A 18 20.68 30.28 45.73 20.13 31.00 45.30 21.99 28.40 44.66 22.12 27.20 44.40 20.69 28.90 45.27-999.99-999.99-999.99 1 0 22.34-999 ?-999 ?-999 ? NA NA A 304 mGLN.A 19 22.95 29.28 44.42 22.73 30.22 44.67 25.26 28.60 44.94 26.44 28.38 44.65 24.22 28.85 43.85 24.74 29.90 42.86 2 0 23.13-999 ?-999 ?-999 ? NA NA A 304 mPHE.A 20 24.81 28.64 46.18 23.83 28.84 46.24 25.17 27.08 47.93 23.97 26.85 48.03 25.65 28.41 47.35 25.44 29.52 48.38 3 0 22.02-999 ?-999 ?-999 ? NA NA A 304 mLYS.A 21 26.09 26.20 48.32 27.04 26.50 48.19 24.99 25.12 50.22 24.01 24.43 50.53 25.70 24.91 48.88 26.92 24.01 49.07 2 0 24.72-999 ?-999 ?-999 ? NA NA A 304 mGLU.A 22 25.49 26.07 50.99 26.28 26.53 50.59 23.45 26.76 52.25 22.68 26.36 53.12 24.94 26.41 52.30 25.73 27.56 52.93 2 0 22.36-999 ?-999 ?-999 ? NA NA A 304 mGLY.A 23 23.05 27.52 51.23 23.77 27.79 50.59 21.26 29.03 52.03 22.06 29.91 52.33 21.66 27.90 51.10-999.99-999.99-999.99 1 0 21.02-999 ?-999 ?-999 ? NA NA A 304 mTYR.A 24 20.01 28.99 52.50 19.47 28.21 52.18 19.94 29.79 54.85 20.51 28.75 55.18 19.50 30.02 53.40 17.97 30.07 53.35 3 0 18.69-999 ?-999 ?-999 ? NA NA A 304 mPHE.A 25 19.68 30.77 55.70 19.24 31.57 55.29 18.79 30.16 57.87 17.72 30.04 57.30 20.02 30.68 57.12 20.35 32.06 57.70 3 0 17.75-999 ?-999 ?-999 ? NA NA A 304 mSER~A 26 18.96 29.84 59.14 19.90 29.95 59.48 17.11 30.65 60.36 17.68 31.73 60.35 17.84 29.38 59.94 18.35 28.64 61.18 2 0 19.76-999 ?-999 ?-999 ? NA NA A 304 mPRO~A 27 15.83 30.53 60.73 15.45 29.60 60.71 15.76 32.59 62.22 15.80 33.82 62.09 15.08 31.72 61.15 13.76 31.14 61.61 3 0 16.21-999 ?-999 ?-999 ? NA NA D 301 mLEU~A 28 16.28 31.98 63.29 16.17 30.98 63.28 18.28 33.35 63.93 18.68 34.39 64.46 16.94 32.73 64.35 17.17 31.84 65.57 3 0 16.73-999 ?-999 ?-999 ? NA NA D 301 mALA~A 29 18.97 32.71 63.01 18.56 31.86 62.68 19.92 34.35 61.57 20.56 35.40 61.57 20.25 33.22 62.53 21.02 32.13 61.82 2 0 16.42-999 ?-999 ?-999 ? NA NA A 304 mMETA 30 18.91 34.10 60.75 18.49 33.20 60.87 17.99 36.33 60.49 18.16 37.44 59.99 18.45 35.07 59.77 17.29 34.47 58.98 2 0 14.20-999 ?-999 ?-999 ? NA NA A 304 mMETA 31 17.40 36.15 61.67 17.34 35.19 61.95 18.02 38.16 62.97 17.93 39.38 62.88 16.89 37.26 62.46 16.08 36.72 63.63 2 0 13.75-999 ?-999 ?-999 ? NA NA A 304 mALA~A 32 19.08 37.56 63.50 19.03 36.56 63.52 20.84 39.06 62.82 21.36 40.16 62.96 20.22 38.33 64.00 21.24 37.42 64.63 2 0 12.75-999 ?-999 ?-999 ? NA NA A 304 mARG~A 33 20.78 38.40 61.67 20.35 37.50 61.76 20.55 40.22 60.07 21.14 41.21 59.66 21.30 38.93 60.41 21.05 37.89 59.33 2 0 10.26-999 ?-999 ?-999 ? NA NA A 304 mLEU~A 34 19.24 40.18 60.27 18.91 39.30 60.62 18.59 42.48 60.95 18.72 43.61 60.51 18.36 41.31 59.99 16.90 40.85 60.07 3 0 8.84-999 ?-999 ?-999 ? NA NA A 304 mTHR~A 35 18.63 42.22 62.25 18.52 41.25 62.50 20.22 43.88 63.06 20.51 44.93 63.61 18.82 43.30 63.20 18.62 42.85 64.68 2 0 9.22-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 36 21.08 43.21 62.32 20.74 42.36 61.92 22.36 44.83 61.09 22.83 45.94 61.32 22.43 43.73 62.14 23.39 42.62 61.66 2 0 7.40-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 37 21.77 44.52 59.94 21.42 43.59 59.88 20.73 46.67 59.25 20.88 47.79 58.75 21.66 45.51 58.88 21.21 44.84 57.58 2 0 -3.84-999 ?-999 ?-999 ? NA NA A 304s mLEU~A 38 19.77 46.40 60.13 19.74 45.46 60.46 19.72 48.46 61.33 19.64 49.67 61.09 18.87 47.44 60.57 17.80 46.88 61.50 3 0 5.59-999 ?-999 ?-999 ? NA NA A 304 mGLY~A 39 20.55 47.96 62.24 20.53 46.97 62.34 22.26 49.75 62.14 22.48 50.90 62.48 21.42 48.84 63.01-999.99-999.99-999.99 1 0 6.81-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 40 22.74 49.25 61.00 22.50 48.30 60.82 22.66 51.16 59.52 23.04 52.33 59.41 23.55 50.08 60.12 24.17 49.24 59.02 2 0 -4.41-999 ?-999 ?-999 ? NA NA A 304s mLEU~A 41 21.45 50.75 59.14 21.28 49.78 59.27 20.21 52.76 59.62 20.12 53.94 59.30 20.49 51.67 58.57 19.20 50.91 58.24 3 0 4.52-999 ?-999 ?-999 ? NA NA A 304 mALA~A 42 20.08 52.32 60.86 20.19 51.33 60.97 20.96 54.19 62.20 20.75 55.37 62.44 19.80 53.22 61.97 19.55 52.41 63.22 2 0 7.96-999 ?-999 ?-999 ? NA NA A 304 mARG~A 43 22.18 53.68 62.13 22.21 52.69 61.94 23.39 55.60 61.25 23.64 56.77 61.56 23.35 54.49 62.31 24.59 53.61 62.19 2 0 8.72-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 44 23.13 55.22 60.00 22.93 54.24 59.90 22.10 57.28 59.02 22.45 58.46 58.88 23.13 56.15 58.88 22.88 55.37 57.58 2 0 8.34-999 ?-999 ?-999 ? NA NA A 304 mVAL~A 45 20.84 56.93 59.29 20.68 55.95 59.38 20.10 58.81 60.62 19.75 59.98 60.63 19.82 57.95 59.42 18.37 57.37 59.57 3 0 10.50-999 ?-999 ?-999 ? NA NA A 304 mASN~A 46 20.73 58.26 61.64 20.99 57.30 61.54 22.05 60.11 62.38 22.12 61.19 62.96 21.00 59.08 62.78 21.49 58.22 63.93 2 0 12.69-999 ?-999 ?-999 ? NA NA A 304 mHIS~A 47 22.87 59.78 61.37 22.72 58.87 60.98 23.30 61.74 59.95 23.51 62.94 60.12 23.89 60.72 60.91 25.03 59.99 60.19 3 0 13.37-999 ?-999 ?-999 ? NA NA A 304 mARG~A 48 22.56 61.28 58.95 22.45 60.28 58.94 20.83 63.04 58.47 20.83 64.25 58.22 21.97 62.17 57.97 21.48 61.39 56.74 2 0 14.02-999 ?-999 ?-999 ? NA NA A 304 mTYR~A 49 19.86 62.46 59.17 19.98 61.47 59.31 18.65 63.17 61.20 17.74 63.74 61.79 18.73 63.23 59.69 17.41 62.68 59.15 3 0 15.77-999 ?-999 ?-999 ? NA NA A 304 mGLY.A 50 19.59 62.47 61.82 20.29 62.08 61.23 20.39 63.30 64.04 20.59 64.42 63.58 19.55 62.31 63.27-999.99-999.99-999.99 1 0 15.94-999 ?-999 ?-999 ? NA NA A 304 mGLU.A 51 20.89 62.88 65.20 20.66 61.94 65.43 23.21 63.43 66.12 23.93 64.05 66.90 21.71 63.75 66.04 21.11 63.79 67.45 2 0 18.09-999 ?-999 ?-999 ? NA NA C 303 mLYS.A 52 23.69 62.47 65.33 23.01 61.98 64.79 25.69 63.25 64.38 24.94 63.91 63.66 25.13 62.18 65.32 25.43 60.78 64.77 2 0 15.88-999 ?-999 ?-999 ? NA NA C 303 mPRO.A 53 27.01 63.45 64.39 27.54 62.88 65.01 27.27 64.30 62.00 27.35 63.18 61.47 27.56 64.48 63.50 29.05 64.45 63.82 3 0 18.36-999 ?-999 ?-999 ? NA NA C 303 mLYS.A 54 26.93 65.40 61.33 26.88 66.23 61.89 27.93 64.94 59.19 29.00 65.45 59.51 26.65 65.38 59.89 26.24 66.77 59.41 2 0 18.01-999 ?-999 ?-999 ? NA NA A 304 mLYS.A 55 27.81 64.00 58.26 26.88 63.68 58.14 29.66 64.63 56.75 29.06 65.68 56.48 28.95 63.50 57.50 28.48 62.49 56.46 2 0 16.64-999 ?-999 ?-999 ? NA NA A 304 mALA.A 56 30.92 64.40 56.41 31.28 63.51 56.71 31.40 65.09 54.19 31.17 66.00 53.39 31.70 65.38 55.66 33.19 65.18 55.93 2 0 19.51-999 ?-999 ?-999 ? NA NA A 304 mTHR.A 57 31.38 63.79 53.90 31.57 63.20 54.68 29.82 63.82 51.99 28.77 63.81 52.66 31.11 63.27 52.57 31.06 61.75 52.62 2 0 17.76-999 ?-999 ?-999 ? NA NA A 304 mGLU.A 58 29.89 64.25 50.72 30.78 64.16 50.28 27.64 63.72 49.94 27.91 62.51 50.13 28.72 64.81 50.07 29.08 65.33 48.72 2 0 18.78-999 ?-999 ?-999 ? NA NA A 304 mASP.A 59 26.42 64.15 49.62 26.36 65.14 49.51 25.64 62.15 48.47 26.17 62.39 47.38 25.27 63.26 49.44 24.08 64.03 48.87 2 0 16.75-999 ?-999 ?-999 ? NA NA A 304 mASP.A 60 25.34 60.92 48.86 24.89 60.87 49.76 24.42 58.85 47.86 23.28 59.32 47.76 25.64 59.75 48.05 26.77 58.95 48.71 2 0 14.51-999 ?-999 ?-999 ? NA NA A 304 mLYS~A 61 24.69 57.55 47.79 25.67 57.33 47.86 23.75 55.63 48.86 23.28 54.49 48.85 23.67 56.54 47.63 23.91 55.74 46.35 2 0 12.05-999 ?-999 ?-999 ? NA NA A 304 mSER~A 62 24.37 56.16 49.91 24.71 57.08 49.77 23.18 55.03 51.73 22.96 53.88 52.11 24.53 55.42 51.17 25.27 56.27 52.20 2 0 9.06-999 ?-999 ?-999 ? NA NA A 304 mMETA 63 22.26 55.99 51.78 22.55 56.87 51.41 20.23 54.60 51.57 19.51 53.80 52.16 20.94 55.72 52.33 20.09 56.99 52.29 2 0 8.57-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 64 20.43 54.54 50.25 21.03 55.25 49.88 20.41 52.13 49.66 19.70 51.13 49.73 19.79 53.51 49.45 19.86 53.86 47.98 2 0 8.99-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 65 21.73 52.08 49.76 22.21 52.95 49.68 21.99 50.29 51.36 21.68 49.11 51.52 22.38 50.81 49.98 23.90 50.95 49.89 2 0 6.80-999 ?-999 ?-999 ? NA NA A 304 mGLU~A 66 21.97 51.17 52.36 22.21 52.11 52.10 20.16 50.27 53.79 19.83 49.50 54.69 21.61 50.75 53.71 21.82 51.88 54.71 2 0 -3.66-999 ?-999 ?-999 ? NA NA A 304s mILE~A 67 19.30 50.74 52.88 19.69 51.37 52.22 17.79 49.07 52.06 16.99 48.19 52.35 17.90 50.32 52.90 16.95 51.41 52.34 3 0 5.97-999 ?-999 ?-999 ? NA NA A 304 mGLY~A 68 18.62 48.99 51.03 19.23 49.78 50.91 19.09 46.58 50.88 18.77 45.45 50.51 18.60 47.83 50.17-999.99-999.99-999.99 1 0 7.20-999 ?-999 ?-999 ? NA NA A 304 mASP~A 69 19.89 46.78 51.92 20.10 47.73 52.14 19.29 45.06 53.53 19.11 43.84 53.60 20.39 45.64 52.66 21.59 46.05 53.49 2 0 -4.90-999 ?-999 ?-999 ? NA NA A 304s mVAL~A 70 18.53 45.93 54.20 18.77 46.89 54.07 16.42 44.74 54.16 15.93 43.67 54.50 17.45 45.45 55.04 16.76 46.60 55.81 3 0 5.80-999 ?-999 ?-999 ? NA NA A 304 mLEU~A 71 16.13 45.35 53.02 16.62 46.20 52.86 15.70 43.44 51.63 14.95 42.46 51.54 15.16 44.79 52.09 14.96 45.76 50.92 3 0 9.04-999 ?-999 ?-999 ? NA NA A 304 mPHE~A 72 17.00 43.35 51.38 17.53 44.19 51.51 17.31 41.01 52.00 16.60 40.03 51.75 17.56 42.07 50.95 19.07 42.16 50.71 3 0 9.48-999 ?-999 ?-999 ? NA NA A 304 mVAL~A 73 17.89 41.21 53.18 18.42 42.05 53.24 16.29 39.87 54.51 15.99 38.70 54.76 17.74 40.26 54.28 18.30 40.85 55.58 3 0 9.46-999 ?-999 ?-999 ? NA NA A 304 mLEU~A 74 15.40 40.85 54.43 15.78 41.74 54.21 13.45 39.67 53.57 12.63 38.80 53.84 13.97 40.60 54.65 13.19 41.90 54.63 3 0 11.49-999 ?-999 ?-999 ? NA NA A 304 mVAL~A 75 13.92 39.87 52.34 14.57 40.63 52.26 14.05 37.64 51.44 13.36 36.64 51.19 13.51 39.05 51.22 14.03 39.63 49.88 3 0 13.75-999 ?-999 ?-999 ? NA NA A 304 mCYH~A 76 15.29 37.55 51.92 15.74 38.43 52.07 15.08 35.48 53.21 14.78 34.29 53.01 15.91 36.25 52.18 17.34 36.42 52.69 2 0 14.24-999 ?-999 ?-999 ? NA NA A 304 mLEU~A 77 14.70 36.16 54.29 15.02 37.11 54.31 12.52 35.19 54.79 11.88 34.28 55.30 13.90 35.55 55.33 13.73 36.50 56.50 3 0 15.14-999 ?-999 ?-999 ? NA NA D 301 mALA~A 78 12.06 35.89 53.77 12.67 36.61 53.44 10.80 34.37 52.31 9.96 33.48 52.42 10.75 35.59 53.22 10.22 36.80 52.45 2 0 14.66-999 ?-999 ?-999 ? NA NA D 301 mASN~A 79 11.78 34.31 51.42 12.40 35.09 51.41 12.07 31.88 51.36 11.35 30.90 51.20 11.88 33.15 50.52 13.06 33.30 49.54 2 0 18.39-999 ?-999 ?-999 ? NA NA D 301 mSER~A 80 13.03 31.93 52.28 13.51 32.80 52.31 12.13 30.20 53.84 12.19 29.09 54.34 13.34 30.80 53.14 14.34 31.22 54.20 2 0 18.81-999 ?-999 ?-999 ? NA NA D 301 mLEU.A 81 11.03 30.94 53.89 11.10 31.84 53.47 8.68 30.35 53.53 7.51 30.33 53.91 9.83 30.42 54.54 9.44 31.28 55.75 3 0 16.76-999 ?-999 ?-999 ? NA NA D 301 mASP.A 82 9.02 30.31 52.26 10.01 30.35 52.10 6.92 31.26 51.33 5.77 31.02 50.98 8.03 30.22 51.19 7.41 28.80 51.18 2 0 18.44-999 ?-999 ?-999 ? NA NA D 301 mILE.A 83 7.28 32.44 51.83 8.25 32.52 52.08 6.44 34.55 50.89 7.54 34.98 50.54 6.31 33.51 51.99 6.46 34.19 53.36 3 0 15.35-999 ?-999 ?-999 ? NA NA D 301 mSER~A 84 5.29 34.94 50.34 4.49 34.49 50.72 5.05 37.33 49.83 4.01 37.66 50.40 5.23 35.94 49.28 4.07 35.65 48.34 2 0 16.18-999 ?-999 ?-999 ? NA NA D 301 mLEU~A 85 6.07 38.17 49.65 6.86 37.78 49.19 4.84 40.29 49.46 4.14 41.06 50.11 5.99 39.53 50.13 7.32 40.25 49.87 3 0 14.23-999 ?-999 ?-999 ? NA NA D 301 mGLU~A 86 4.62 40.06 48.16 5.25 39.41 47.74 2.24 40.49 48.20 1.44 41.40 48.45 3.54 40.75 47.46 3.41 40.26 46.02 2 0 16.44-999 ?-999 ?-999 ? NA NA D 301 mGLU~A 87 2.03 39.22 48.55 2.77 38.60 48.29 0.77 39.33 50.65 -0.31 39.66 51.15 0.83 38.79 49.24 0.78 37.27 49.24 2 0 15.40-999 ?-999 ?-999 ? NA NA D 301 mALA~A 88 1.92 39.40 51.31 2.72 39.08 50.80 1.62 41.40 52.65 1.03 41.92 53.59 1.98 39.92 52.68 3.37 39.73 53.26 2 0 11.63-999 ?-999 ?-999 ? NA NA D 301 mHIS~A 89 1.99 42.06 51.56 2.48 41.51 50.88 0.20 43.69 51.31 -0.32 44.63 51.90 1.70 43.47 51.39 2.34 44.00 50.12 3 0 12.53-999 ?-999 ?-999 ? NA NA D 301 mASP~A 90 -0.50 42.85 50.55 0.04 42.13 50.11 -2.63 42.87 51.77 -3.67 43.47 52.00 -1.94 42.99 50.42 -2.51 41.94 49.47 2 0 14.50-999 ?-999 ?-999 ? NA NA D 301 mARG~A 91 -2.02 42.10 52.67 -1.18 41.68 52.35 -2.71 43.24 54.74 -3.81 43.65 55.10 -2.58 41.91 54.01 -1.68 40.98 54.84 2 0 11.68-999 ?-999 ?-999 ? NA NA D 301 mVAL~A 92 -1.58 43.91 54.94 -0.75 43.47 54.61 -2.49 46.16 54.88 -3.27 46.88 55.49 -1.61 45.18 55.63 -0.20 45.79 55.79 3 0 9.97-999 ?-999 ?-999 ? NA NA D 301 mMETA 93 -2.40 46.18 53.56 -1.74 45.55 53.15 -4.71 46.72 52.88 -5.56 47.37 52.27 -3.24 47.11 52.81 -2.78 47.20 51.36 2 0 13.60-999 ?-999 ?-999 ? NA NA D 301 mHIS~A 94 -5.02 45.66 53.62 -4.24 45.21 54.05 -6.83 45.55 55.18 -7.82 46.25 55.38 -6.40 45.22 53.77 -6.51 43.72 53.51 3 0 14.41-999 ?-999 ?-999 ? NA NA D 301 mLYS~A 95 -6.08 45.08 56.17 -5.29 44.53 55.89 -6.39 46.88 57.83 -7.03 47.34 58.77 -6.44 45.37 57.55 -5.55 44.60 58.53 2 0 12.17-999 ?-999 ?-999 ? NA NA D 301 mPHE~A 96 -5.65 47.63 57.02 -5.18 47.13 56.29 -6.75 49.77 56.58 -7.81 49.86 57.20 -5.56 49.09 57.21 -4.27 49.67 56.60 3 0 12.90-999 ?-999 ?-999 ? NA NA D 301 mASN.A 97 -6.61 50.26 55.35 -5.71 50.12 54.93 -8.83 49.96 54.25 -9.22 49.94 53.07 -7.74 50.93 54.71 -7.27 51.83 53.54 2 0 16.62-999 ?-999 ?-999 ? NA NA D 301 mTHR.A 98 -9.33 49.17 55.20 -8.92 49.31 56.10 -11.60 48.91 54.36 -11.92 48.67 53.17 -10.39 48.20 54.95 -10.76 47.49 56.25 2 0 17.45-999 ?-999 ?-999 ? NA NA D 301 mMETB 1 25.53 52.66 101.18 25.00 53.45 100.87 25.63 50.15 101.25 26.29 49.12 101.15 26.31 51.47 101.63 26.52 51.52 103.14 2 0 29.75-999 ?-999 ?-999 ? NA NA B 302 mSER.B 2 24.32 50.19 101.03 23.91 51.09 101.14 23.00 49.03 99.25 22.12 48.25 98.91 23.57 48.99 100.67 22.45 48.76 101.68 2 0 27.18-999 ?-999 ?-999 ? NA NA B 302 mASP.B 3 23.49 49.95 98.42 24.20 50.54 98.81 23.43 48.81 96.27 24.55 48.32 96.44 23.01 50.05 97.04 23.58 51.28 96.34 2 0 23.94-999 ?-999 ?-999 ? NA NA B 302 mLYS.B 4 22.54 48.30 95.43 21.68 48.80 95.38 23.96 47.32 93.67 23.92 48.26 92.87 22.82 47.10 94.65 21.57 46.66 93.88 2 0 21.52-999 ?-999 ?-999 ? NA NA B 302 mTHR.B 5 24.97 46.47 93.74 24.88 45.77 94.44 25.71 46.03 91.49 24.58 45.58 91.32 26.12 46.59 92.84 27.30 45.80 93.40 2 0 22.22-999 ?-999 ?-999 ? NA NA B 302 mMETB 6 26.61 46.06 90.52 27.49 46.48 90.75 26.57 44.00 89.31 25.76 43.17 88.88 26.28 45.50 89.22 27.11 46.15 88.11 2 0 19.43-999 ?-999 ?-999 ? NA NA C 303 mLYS.B 7 27.71 43.66 89.90 28.25 44.44 90.23 27.06 41.38 90.70 26.99 40.19 90.42 28.13 42.26 90.05 29.43 42.18 90.86 2 0 20.71-999 ?-999 ?-999 ? NA NA C 303 mASP.B 8 26.23 41.95 91.56 26.36 42.93 91.72 23.87 41.20 91.48 22.98 40.40 91.77 25.20 41.15 92.19 25.04 41.52 93.68 2 0 21.65-999 ?-999 ?-999 ? NA NA B 302 mILE.B 9 23.70 42.13 90.55 24.47 42.76 90.42 22.54 41.00 88.86 21.56 40.29 88.64 22.45 42.18 89.80 22.31 43.49 89.00 3 0 17.89-999 ?-999 ?-999 ? NA NA B 302 mGLN.B 10 23.72 40.77 88.30 24.44 41.42 88.54 23.68 38.42 88.32 23.00 37.46 87.94 23.89 39.63 87.42 25.30 39.61 86.82 2 0 18.08-999 ?-999 ?-999 ? NA NA B 302 mALA.B 11 24.23 38.49 89.53 24.73 39.34 89.69 22.66 37.12 90.88 22.23 35.96 90.84 24.11 37.41 90.51 24.91 37.76 91.76 2 0 20.97-999 ?-999 ?-999 ? NA NA B 302 mGLU.B 12 21.90 38.14 91.24 22.35 39.03 91.24 19.79 37.22 90.45 18.94 36.35 90.67 20.51 37.92 91.60 19.81 39.25 91.91 2 0 19.41-999 ?-999 ?-999 ? NA NA B 302 mVAL.B 13 20.15 37.58 89.23 20.86 38.28 89.19 19.95 35.53 87.86 19.10 34.67 87.65 19.52 36.99 88.05 19.86 37.81 86.78 3 0 16.83-999 ?-999 ?-999 ? NA NA B 302 mASP.B 14 21.25 35.26 87.93 21.83 36.05 88.12 21.06 32.94 88.72 20.83 31.77 88.40 21.75 33.89 87.75 23.27 33.82 87.96 2 0 19.67-999 ?-999 ?-999 ? NA NA B 302 mARG.B 15 20.74 33.46 89.91 20.99 34.42 90.03 18.63 32.40 90.53 18.14 31.29 90.70 20.07 32.67 90.93 20.13 33.39 92.29 2 0 21.47-999 ?-999 ?-999 ? NA NA B 302 mTYR.B 16 17.96 33.42 90.00 18.48 34.27 89.93 16.47 32.27 88.40 15.46 31.58 88.25 16.58 33.28 89.56 16.03 34.62 89.08 3 0 18.83-999 ?-999 ?-999 ? NA NA B 302 mILE.B 17 17.51 32.23 87.57 18.25 32.85 87.82 17.81 29.88 86.81 17.20 28.95 86.26 17.55 31.34 86.42 18.64 31.81 85.41 3 0 18.75-999 ?-999 ?-999 ? NA NA B 302 mGLY.B 18 18.71 29.68 87.78 19.12 30.51 88.15 17.91 27.64 88.95 18.06 26.52 89.44 19.06 28.34 88.23-999.99-999.99-999.99 1 0 22.56-999 ?-999 ?-999 ? NA NA B 302 mGLN.B 19 16.74 28.26 88.94 16.73 29.15 88.47 14.96 26.75 88.53 14.90 25.54 88.71 15.57 27.67 89.57 14.55 28.74 89.96 2 0 22.75-999 ?-999 ?-999 ? NA NA B 302 mPHE.B 20 14.53 27.34 87.42 14.66 28.33 87.39 14.77 25.43 85.81 14.28 24.53 85.13 13.90 26.58 86.33 13.51 27.52 85.20 3 0 21.76-999 ?-999 ?-999 ? NA NA B 302 mLYS.B 21 16.06 25.48 86.12 16.31 26.29 86.65 16.96 23.90 84.29 17.20 22.71 84.05 17.02 24.44 85.72 16.98 23.27 86.72 2 0 24.10-999 ?-999 ?-999 ? NA NA B 302 mGLU.B 22 16.63 24.77 83.35 16.39 25.68 83.71 17.66 25.30 81.20 17.61 25.42 79.97 16.61 24.45 81.93 15.19 24.66 81.36 2 0 22.89-999 ?-999 ?-999 ? NA NA B 302 mGLY.B 23 18.53 25.92 81.99 18.38 25.78 82.97 19.20 28.12 80.87 18.01 28.42 80.79 19.60 26.74 81.45-999.99-999.99-999.99 1 0 21.71-999 ?-999 ?-999 ? NA NA B 302 mTYR.B 24 20.17 28.96 80.49 21.10 28.64 80.66 19.51 29.86 78.43 19.67 28.70 78.04 19.86 30.25 79.87 21.09 31.17 79.83 3 0 18.49-999 ?-999 ?-999 ? NA NA B 302 mPHE.B 25 19.03 30.83 77.65 18.94 31.71 78.11 19.96 30.64 75.42 20.99 31.15 75.85 18.68 30.62 76.24 17.79 31.75 75.74 3 0 17.39-999 ?-999 ?-999 ? NA NA B 302 mSER~B 26 19.88 30.08 74.21 18.99 29.70 73.98 21.29 31.51 72.85 20.36 32.29 72.70 21.03 30.07 73.32 20.73 29.17 72.12 2 0 18.96-999 ?-999 ?-999 ? NA NA C 303 mPRO~B 27 22.57 31.87 72.60 23.25 31.15 72.76 21.99 33.80 71.06 21.61 34.96 71.12 22.90 33.22 72.15 24.34 33.06 71.67 3 0 15.20-999 ?-999 ?-999 ? NA NA C 303 mLEU~B 28 21.62 32.99 70.07 21.98 32.06 70.13 19.31 33.57 69.43 18.57 34.42 68.96 20.76 33.48 69.01 20.91 32.60 67.77 3 0 15.72-999 ?-999 ?-999 ? NA NA C 303 mALA~B 29 18.90 32.68 70.33 19.59 32.03 70.63 17.43 33.91 71.74 16.41 34.60 71.80 17.52 32.72 70.80 17.20 31.43 71.56 2 0 16.22-999 ?-999 ?-999 ? NA NA B 302 mMETB 30 18.53 34.14 72.45 19.25 33.48 72.26 18.71 36.56 72.69 18.18 37.56 73.17 18.68 35.22 73.41 19.99 35.03 74.17 2 0 13.97-999 ?-999 ?-999 ? NA NA B 302 mMETB 31 19.35 36.56 71.52 19.74 35.68 71.26 18.06 38.15 70.25 17.67 39.31 70.32 19.46 37.76 70.71 20.36 37.48 69.52 2 0 12.95-999 ?-999 ?-999 ? NA NA C 303 mALA~B 32 17.31 37.15 69.77 17.77 36.27 69.76 15.11 37.97 70.42 14.37 38.93 70.22 15.94 37.36 69.30 15.34 36.03 68.86 2 0 12.77-999 ?-999 ?-999 ? NA NA B 302 mARG~B 33 15.24 37.39 71.61 15.88 36.61 71.61 14.90 39.30 73.09 14.06 40.10 73.47 14.53 37.85 72.79 14.87 36.93 73.97 2 0 10.00-999 ?-999 ?-999 ? NA NA B 302 mLEU~B 34 16.17 39.64 72.89 16.76 38.90 72.57 15.93 41.98 72.20 15.24 42.89 72.64 16.63 41.01 73.15 18.15 41.12 72.95 3 0 8.78-999 ?-999 ?-999 ? NA NA B 302 mTHR~B 35 16.10 41.79 70.89 16.66 41.00 70.64 13.97 42.80 70.14 13.35 43.78 69.77 15.48 42.70 69.93 15.74 42.28 68.44 2 0 9.26-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 36 13.39 41.78 70.77 14.01 41.05 71.04 11.58 42.85 72.04 10.63 43.60 71.86 11.95 41.78 71.02 11.51 40.42 71.54 2 0 7.46-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 37 12.34 42.87 73.14 13.07 42.19 73.16 12.51 45.23 73.75 11.88 46.22 74.12 12.11 43.83 74.21 12.91 43.43 75.45 2 0 -3.88-999 ?-999 ?-999 ? NA NA B 302s mLEU~B 38 13.56 45.31 72.95 13.98 44.43 72.73 12.97 47.31 71.64 12.71 48.49 71.84 14.05 46.58 72.45 15.26 46.36 71.57 3 0 5.82-999 ?-999 ?-999 ? NA NA B 302 mGLY~B 39 12.35 46.59 70.71 12.66 45.64 70.62 10.09 47.47 70.75 9.21 48.22 70.37 11.31 47.20 69.91-999.99-999.99-999.99 1 0 7.27-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 40 10.05 46.85 71.91 10.83 46.26 72.10 9.20 48.35 73.50 8.30 49.13 73.77 8.92 47.02 72.82 8.92 45.88 73.85 2 0 -4.62-999 ?-999 ?-999 ? NA NA B 302s mLEU~B 41 10.47 48.60 73.74 11.10 47.86 73.46 10.71 50.92 73.33 10.31 52.02 73.67 10.91 49.82 74.36 12.38 49.70 74.73 3 0 4.72-999 ?-999 ?-999 ? NA NA B 302 mALA~B 42 10.99 50.61 72.07 11.31 49.67 71.95 9.42 52.04 70.85 9.15 53.20 70.56 10.85 51.56 70.97 11.28 50.91 69.68 2 0 8.26-999 ?-999 ?-999 ? NA NA B 302 mARG~B 43 8.49 51.13 71.09 8.85 50.23 71.31 6.71 52.56 72.03 6.03 53.51 71.66 7.06 51.44 71.04 6.27 50.17 71.36 2 0 8.82-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 44 7.19 52.45 73.27 7.73 51.63 73.42 7.55 54.82 73.99 6.90 55.87 74.07 6.93 53.46 74.30 7.47 53.00 75.65 2 0 8.75-999 ?-999 ?-999 ? NA NA B 302 mVAL~B 45 8.84 54.79 73.67 9.23 53.87 73.66 8.94 56.76 72.24 8.90 57.99 72.26 9.62 55.97 73.35 11.05 55.57 72.92 3 0 10.71-999 ?-999 ?-999 ? NA NA B 302 mASN~B 46 8.39 56.04 71.27 8.46 55.05 71.38 6.40 57.24 70.61 5.82 58.12 69.96 7.74 56.69 70.16 7.53 55.69 69.03 2 0 13.04-999 ?-999 ?-999 ? NA NA B 302 mHIS~B 47 5.90 56.74 71.74 6.47 56.05 72.18 4.77 58.39 73.16 4.09 59.40 73.00 4.62 57.19 72.25 3.93 56.07 73.04 3 0 13.55-999 ?-999 ?-999 ? NA NA B 302 mARG~B 48 5.68 58.27 74.12 6.18 57.41 74.11 6.74 60.46 74.55 6.57 61.61 74.96 5.90 59.32 75.08 6.55 58.71 76.33 2 0 14.26-999 ?-999 ?-999 ? NA NA B 302 mTYR~B 49 7.63 60.16 73.61 7.63 59.20 73.33 8.56 61.21 71.53 9.29 62.01 70.94 8.52 61.17 73.05 9.92 60.94 73.57 3 0 15.85-999 ?-999 ?-999 ? NA NA B 302 mGLY.B 50 7.78 60.36 70.89 7.20 59.78 71.46 6.57 60.89 68.74 5.95 61.83 69.23 7.79 60.32 69.43-999.99-999.99-999.99 1 0 16.47-999 ?-999 ?-999 ? NA NA B 302 mGLU.B 51 6.24 60.32 67.59 6.82 59.56 67.30 4.13 59.68 66.46 3.39 59.79 65.49 5.09 60.79 66.84 5.57 61.53 65.59 2 0 18.05-999 ?-999 ?-999 ? NA NA D 301 mLYS.B 52 4.12 58.61 67.25 4.78 58.65 68.00 2.70 56.92 68.33 3.44 56.28 69.08 3.23 57.48 67.01 3.96 56.37 66.26 2 0 14.80-999 ?-999 ?-999 ? NA NA D 301 mPRO.B 53 1.42 57.17 68.65 0.92 57.71 67.97 0.60 55.15 69.89 0.27 54.56 68.86 0.82 56.67 69.89 -0.48 57.45 69.98 3 0 15.24-999 ?-999 ?-999 ? NA NA D 301 mLYS.B 54 0.79 54.52 71.05 1.03 55.13 71.80 -0.82 52.64 71.41 -1.65 53.43 71.87 0.63 53.07 71.20 1.46 52.58 72.38 2 0 12.88-999 ?-999 ?-999 ? NA NA D 301 mLYS.B 55 -1.13 51.39 71.07 -0.36 50.86 70.72 -2.60 49.95 72.45 -1.74 49.99 73.34 -2.48 50.86 71.22 -2.90 50.10 69.96 2 0 12.50-999 ?-999 ?-999 ? NA NA D 301 mALA.B 56 -3.67 49.14 72.48 -4.26 49.26 71.68 -3.54 48.65 74.96 -3.26 47.83 75.84 -3.95 48.18 73.56 -3.29 46.83 73.24 2 0 13.51-999 ?-999 ?-999 ? NA NA D 301 mLYS.B 61 1.81 50.49 80.98 0.86 50.72 81.17 4.14 51.32 81.04 4.15 52.33 80.34 3.21 50.15 80.71 3.38 49.78 79.24 2 0 9.19-999 ?-999 ?-999 ? NA NA B 302 mSER~B 62 4.92 51.17 82.11 4.83 50.30 82.58 7.11 52.27 81.67 7.64 51.23 81.25 5.84 52.24 82.51 6.20 52.08 83.99 2 0 9.56-999 ?-999 ?-999 ? NA NA B 302 mMETB 63 7.59 53.49 81.41 7.04 54.24 81.78 9.90 52.95 81.42 10.69 52.19 80.86 8.81 53.68 80.64 9.13 55.18 80.57 2 0 8.70-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 64 9.90 53.16 82.72 9.18 53.77 83.05 10.90 51.02 83.48 11.97 50.42 83.49 10.88 52.55 83.60 10.60 52.99 85.04 2 0 9.31-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 65 9.73 50.41 83.33 8.95 51.03 83.31 10.22 48.46 81.89 10.98 47.48 81.88 9.64 48.96 83.21 8.19 48.51 83.34 2 0 6.92-999 ?-999 ?-999 ? NA NA B 302 mGLU~B 66 9.89 49.12 80.79 9.28 49.90 80.93 11.93 48.71 79.42 12.53 47.87 78.75 10.40 48.71 79.47 9.85 49.62 78.37 2 0 -3.68-999 ?-999 ?-999 ? NA NA B 302s mILE~B 67 12.56 49.65 80.11 11.96 50.29 80.60 14.52 48.52 80.93 15.52 47.89 80.58 14.02 49.71 80.13 14.53 51.01 80.78 3 0 6.00-999 ?-999 ?-999 ? NA NA B 302 mGLY~B 68 13.80 48.21 82.01 13.02 48.81 82.18 14.08 45.75 82.13 14.88 44.85 82.39 14.16 47.08 82.85-999.99-999.99-999.99 1 0 6.96-999 ?-999 ?-999 ? NA NA B 302 mASP~B 69 13.12 45.60 81.23 12.52 46.39 81.10 14.25 44.14 79.66 14.72 43.00 79.52 13.00 44.36 80.50 11.78 44.37 79.60 2 0 -4.56-999 ?-999 ?-999 ? NA NA B 302s mVAL~B 70 14.77 45.22 79.09 14.27 46.07 79.29 17.20 44.90 79.12 18.07 44.10 78.76 15.96 45.16 78.26 16.15 46.46 77.46 3 0 5.64-999 ?-999 ?-999 ? NA NA B 302 mLEU~B 71 17.28 45.57 80.27 16.52 46.20 80.45 18.46 43.92 81.62 19.53 43.35 81.78 18.41 45.38 81.17 18.30 46.31 82.38 3 0 8.93-999 ?-999 ?-999 ? NA NA B 302 mPHE~B 72 17.29 43.31 81.82 16.50 43.88 81.64 17.82 40.97 81.24 18.75 40.22 81.55 17.21 41.92 82.27 15.74 41.53 82.53 3 0 9.41-999 ?-999 ?-999 ? NA NA B 302 mVAL~B 73 17.29 41.02 80.02 16.55 41.69 79.93 19.23 40.43 78.64 19.98 39.50 78.33 17.75 40.18 78.92 16.96 40.47 77.63 3 0 9.45-999 ?-999 ?-999 ? NA NA B 302 mLEU~B 74 19.63 41.69 78.72 18.91 42.34 78.95 21.86 41.33 79.52 22.86 40.70 79.19 21.02 42.07 78.49 21.14 43.59 78.65 3 0 11.30-999 ?-999 ?-999 ? NA NA B 302 mVAL~B 75 21.43 41.38 80.78 20.60 41.91 80.92 22.14 39.19 81.61 23.18 38.54 81.73 22.14 40.70 81.84 21.51 40.99 83.22 3 0 13.64-999 ?-999 ?-999 ? NA NA B 302 mCYH~B 76 20.98 38.63 81.29 20.20 39.25 81.23 22.01 36.76 80.05 22.77 35.83 80.33 20.92 37.19 81.05 19.55 36.79 80.53 2 0 14.19-999 ?-999 ?-999 ? NA NA B 302 mLEU~B 77 22.08 37.44 78.91 21.42 38.17 78.81 24.48 37.24 78.49 25.31 36.34 78.36 23.08 37.09 77.90 22.92 37.98 76.67 3 0 13.91-999 ?-999 ?-999 ? NA NA C 303 mALA~B 78 24.73 38.37 79.14 23.97 39.01 79.16 26.47 37.46 80.67 27.63 37.04 80.65 26.04 38.62 79.76 25.99 39.92 80.56 2 0 13.27-999 ?-999 ?-999 ? NA NA C 303 mASN~B 79 25.53 36.94 81.46 24.64 37.38 81.36 26.04 34.51 81.66 27.02 33.82 81.93 25.78 35.83 82.39 24.60 35.64 83.34 2 0 17.08-999 ?-999 ?-999 ? NA NA C 303 mSER~B 80 25.14 34.16 80.74 24.39 34.80 80.63 26.65 32.84 79.35 27.25 31.77 79.28 25.27 32.92 79.98 24.22 32.86 78.88 2 0 17.77-999 ?-999 ?-999 ? NA NA C 303 mLEU~B 81 27.16 33.97 78.88 26.57 34.77 79.00 29.58 34.35 79.23 30.65 34.84 78.83 28.47 34.00 78.25 28.46 35.01 77.10 3 0 15.67-999 ?-999 ?-999 ? NA NA C 303 mASP.B 82 29.35 34.08 80.51 28.45 33.67 80.68 30.98 35.73 81.35 32.20 35.83 81.16 30.33 34.38 81.56 31.42 33.30 81.61 2 0 17.50-999 ?-999 ?-999 ? NA NA C 303 mILE.B 83 30.18 36.79 81.39 29.21 36.58 81.56 30.39 39.08 82.36 29.27 39.11 82.87 30.71 38.12 81.21 30.23 38.72 79.89 3 0 14.74-999 ?-999 ?-999 ? NA NA C 303 mSER~B 84 31.40 39.83 82.77 32.26 39.67 82.29 30.74 42.08 83.21 31.48 42.75 82.50 31.24 40.81 83.84 32.57 41.08 84.54 2 0 15.62-999 ?-999 ?-999 ? NA NA C 303 mLEU~B 85 29.48 42.42 83.48 28.99 41.77 84.07 29.70 44.83 83.44 29.93 45.79 82.71 28.90 43.63 82.93 27.42 43.72 83.34 3 0 13.50-999 ?-999 ?-999 ? NA NA C 303 mGLU~B 86 30.16 44.77 84.69 29.91 43.93 85.18 32.25 45.99 84.49 32.65 47.10 84.13 30.94 45.85 85.26 31.25 45.57 86.73 2 0 15.61-999 ?-999 ?-999 ? NA NA C 303 mGLU~B 87 32.92 44.87 84.26 32.49 44.04 84.62 33.90 45.41 82.12 34.63 46.25 81.61 34.17 44.89 83.52 34.79 43.49 83.46 2 0 15.02-999 ?-999 ?-999 ? NA NA C 303 mALA~B 88 32.84 44.90 81.50 32.34 44.21 82.03 32.36 46.84 80.15 32.85 47.51 79.24 32.47 45.32 80.16 31.14 44.69 79.77 2 0 11.24-999 ?-999 ?-999 ? NA NA C 303 mHIS~B 89 31.72 47.38 81.17 31.38 46.71 81.83 32.84 49.58 81.29 33.04 50.44 80.44 31.52 48.81 81.32 30.80 49.12 82.63 3 0 11.93-999 ?-999 ?-999 ? NA NA C 303 mASP~B 90 33.72 49.27 82.24 33.42 48.53 82.86 35.85 49.86 81.10 36.65 50.74 80.81 34.99 49.96 82.35 35.76 49.45 83.57 2 0 14.38-999 ?-999 ?-999 ? NA NA C 303 mARG~B 91 35.66 48.78 80.35 34.99 48.13 80.71 35.89 49.69 78.20 36.67 50.40 77.57 36.40 48.59 79.12 36.09 47.21 78.53 2 0 12.37-999 ?-999 ?-999 ? NA NA C 303 mVAL~B 92 34.57 49.84 78.15 34.06 49.19 78.72 34.38 52.24 77.78 34.88 53.02 76.97 33.93 50.85 77.33 32.40 50.77 77.45 3 0 10.00-999 ?-999 ?-999 ? NA NA C 303 mMETB 93 34.22 52.53 79.06 33.81 51.80 79.60 36.10 54.14 79.38 36.50 55.30 79.37 34.62 53.83 79.61 34.33 53.88 81.11 2 0 13.31-999 ?-999 ?-999 ? NA NA C 303 mHIS~B 94 36.90 53.10 79.21 36.43 52.21 79.25 38.60 53.71 77.56 39.46 54.55 77.32 38.33 53.25 78.99 39.04 51.93 79.27 3 0 14.82-999 ?-999 ?-999 ? NA NA C 303 mLYS~B 95 37.85 53.14 76.61 37.19 52.47 76.94 37.69 54.97 75.03 38.39 55.67 74.31 38.02 53.50 75.21 37.13 52.63 74.32 2 0 12.76-999 ?-999 ?-999 ? NA NA C 303 mPHE~B 96 36.64 55.44 75.69 36.17 54.76 76.26 37.24 57.83 76.19 37.36 58.96 75.72 36.23 56.84 75.59 34.89 57.08 76.29 3 0 13.69-999 ?-999 ?-999 ? NA NA C 303 mASN~B 97 37.95 57.41 77.25 37.76 56.46 77.52 40.39 58.07 77.55 41.18 59.01 77.59 38.92 58.27 77.93 38.79 58.14 79.45 2 0 17.29-999 ?-999 ?-999 ? NA NA C 303 mTHR~B 98 40.76 56.84 77.19 40.02 56.17 77.19 42.50 56.88 75.38 41.62 56.99 74.52 42.15 56.54 76.83 42.44 55.06 77.11 2 0 18.10-999 ?-999 ?-999 ? NA NA C 303 mARG.B 99 43.81 57.03 75.13 44.38 56.89 75.93 43.81 58.70 73.28 43.71 58.92 72.07 44.34 57.37 73.81 44.04 56.25 72.81 2 0 19.42-999 ?-999 ?-999 ? NA NA C 303 mASP.B 100 43.49 59.59 74.22 43.65 59.27 75.15 41.55 60.76 73.30 40.58 61.20 73.96 42.94 60.90 73.91 43.87 61.67 72.95 2 0 20.45-999 ?-999 ?-999 ? NA NA C 303 mSER.C 2 37.46 48.83 95.86 38.14 48.25 96.31 35.56 48.91 94.22 35.94 48.67 93.07 36.44 49.70 95.20 37.15 50.86 94.46 2 0 26.66-999 ?-999 ?-999 ? NA NA C 303 mASP.C 3 34.37 48.51 94.68 34.19 48.76 95.63 32.21 48.62 93.45 31.55 49.19 94.33 33.43 47.76 93.83 32.98 46.49 94.56 2 0 24.44-999 ?-999 ?-999 ? NA NA C 303 mLYS.C 4 31.90 48.69 92.15 32.48 48.12 91.57 29.35 49.15 91.86 28.93 48.00 91.64 30.81 49.52 91.64 31.01 49.77 90.15 2 0 21.95-999 ?-999 ?-999 ? NA NA C 303 mTHR~C 5 28.58 50.16 92.27 29.09 51.00 92.40 26.46 50.56 91.24 27.04 51.37 90.52 27.13 50.07 92.52 26.75 50.97 93.67 2 0 22.74-999 ?-999 ?-999 ? NA NA C 303 mMETC 6 25.26 50.09 90.95 24.87 49.45 91.61 24.52 52.05 89.61 24.85 52.61 88.57 24.60 50.53 89.72 23.20 49.93 89.61 2 0 19.50-999 ?-999 ?-999 ? NA NA B 302 mLYS~C 7 24.09 52.72 90.68 23.85 52.16 91.47 25.32 54.78 90.22 25.37 55.62 89.32 23.99 54.18 90.65 23.60 54.74 92.02 2 0 20.85-999 ?-999 ?-999 ? NA NA B 302 mASP~C 8 26.38 54.34 90.88 26.18 53.66 91.58 28.01 54.74 89.09 28.48 55.70 88.47 27.72 54.83 90.59 28.75 54.02 91.38 2 0 21.95-999 ?-999 ?-999 ? NA NA C 303 mILE~C 9 27.72 53.58 88.51 27.35 52.88 89.11 27.18 54.48 86.32 27.73 55.15 85.44 27.95 53.40 87.08 27.51 51.99 86.61 3 0 18.17-999 ?-999 ?-999 ? NA NA C 303 mGLN~C 10 25.91 54.66 86.66 25.57 54.07 87.40 25.77 57.03 86.11 25.91 57.76 85.14 25.10 55.67 85.98 23.67 55.71 86.54 2 0 18.32-999 ?-999 ?-999 ? NA NA C 303 mALA~C 11 26.20 57.35 87.33 26.04 56.64 88.02 28.11 58.81 86.79 28.35 59.88 86.23 26.84 58.62 87.61 27.16 58.71 89.08 2 0 21.00-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 12 28.92 57.76 86.71 28.60 56.95 87.21 29.87 58.17 84.49 30.56 58.99 83.89 30.16 57.81 85.95 30.86 56.44 86.02 2 0 19.22-999 ?-999 ?-999 ? NA NA C 303 mVAL~C 13 28.84 57.55 83.93 28.37 56.91 84.54 27.93 59.22 82.42 28.15 59.88 81.43 28.45 57.80 82.56 27.34 56.83 82.14 3 0 16.39-999 ?-999 ?-999 ? NA NA C 303 mASP~C 14 27.21 59.67 83.43 27.09 59.03 84.19 27.78 62.02 83.32 27.67 63.03 82.64 26.66 61.01 83.39 25.82 61.28 84.63 2 0 19.24-999 ?-999 ?-999 ? NA NA C 303 mARG~C 15 28.86 61.75 84.03 28.82 60.89 84.54 30.67 62.73 82.69 31.17 63.80 82.32 30.00 62.65 84.05 31.00 62.23 85.13 2 0 20.90-999 ?-999 ?-999 ? NA NA C 303 mTYR~C 16 30.70 61.62 81.95 30.29 60.82 82.38 30.48 62.49 79.68 30.97 63.44 79.08 31.32 61.62 80.62 31.39 60.20 80.05 3 0 18.11-999 ?-999 ?-999 ? NA NA C 303 mILE~C 17 29.21 62.14 79.54 28.94 61.34 80.07 28.26 64.36 79.12 28.10 65.26 78.30 28.31 62.89 78.69 26.88 62.28 78.75 3 0 17.85-999 ?-999 ?-999 ? NA NA C 303 mGLY~C 18 28.42 64.58 80.42 28.57 63.77 80.98 29.50 66.83 80.51 29.38 68.05 80.59 28.37 65.93 80.95-999.99-999.99-999.99 1 0 21.62-999 ?-999 ?-999 ? NA NA C 303 mGLN~C 19 30.58 66.22 80.04 30.53 65.23 80.02 31.48 67.85 78.37 32.10 68.91 78.21 31.75 66.98 79.60 32.90 66.03 79.26 2 0 22.19-999 ?-999 ?-999 ? NA NA C 303 mPHE.C 20 30.55 67.43 77.52 30.09 66.59 77.80 28.94 68.92 76.31 28.05 68.62 77.11 30.26 68.16 76.29 30.33 67.17 75.14 3 0 21.89-999 ?-999 ?-999 ? NA NA C 303 mLYS.C 21 28.82 69.91 75.42 29.62 70.01 74.83 26.34 70.02 74.91 25.29 70.23 75.52 27.63 70.75 75.31 27.89 71.91 74.34 2 0 24.05-999 ?-999 ?-999 ? NA NA C 303 mGLU.C 22 26.44 69.18 73.88 27.37 69.12 73.51 24.51 67.62 74.38 23.29 67.51 74.28 25.31 68.41 73.35 25.79 67.43 72.27 2 0 21.56-999 ?-999 ?-999 ? NA NA C 303 mGLY.C 23 25.19 67.05 75.37 26.18 67.20 75.34 23.93 65.00 75.83 24.43 64.49 74.83 24.51 66.28 76.39-999.99-999.99-999.99 1 0 20.36-999 ?-999 ?-999 ? NA NA C 303 mTYR.C 24 22.88 64.50 76.46 22.58 65.02 77.26 21.44 63.52 74.72 20.95 64.63 74.50 22.24 63.27 75.99 21.32 62.70 77.07 3 0 18.06-999 ?-999 ?-999 ? NA NA C 303 mPHE.C 25 21.33 62.49 73.89 21.80 61.67 74.20 19.13 62.58 73.06 18.80 62.05 74.12 20.58 62.58 72.64 20.82 61.33 71.81 3 0 17.26-999 ?-999 ?-999 ? NA NA C 303 mSER~C 26 18.26 63.17 72.23 18.67 63.58 71.42 16.41 61.69 72.47 17.05 60.89 71.80 16.84 63.16 72.55 16.05 63.99 71.54 2 0 18.87-999 ?-999 ?-999 ? NA NA B 302 mPRO~C 27 15.32 61.32 73.16 14.88 62.06 73.66 14.84 59.18 71.82 15.29 58.04 71.76 14.84 59.94 73.15 13.46 60.07 73.76 3 0 15.14-999 ?-999 ?-999 ? NA NA B 302 mLEU~C 28 14.33 59.78 70.75 13.98 60.71 70.90 15.70 58.90 68.85 15.93 57.95 68.11 14.31 59.09 69.46 13.39 59.81 68.47 3 0 15.62-999 ?-999 ?-999 ? NA NA B 302 mALA~C 29 16.62 59.81 69.14 16.31 60.55 69.74 18.71 58.64 69.45 19.51 57.86 68.93 17.98 59.70 68.62 18.69 61.03 68.73 2 0 16.10-999 ?-999 ?-999 ? NA NA C 303 mMETC 30 18.40 58.63 70.74 17.74 59.33 71.00 18.48 56.31 71.34 19.23 55.32 71.40 18.97 57.70 71.70 18.49 58.06 73.09 2 0 13.99-999 ?-999 ?-999 ? NA NA C 303 mMETC 31 17.21 56.23 70.97 16.72 57.10 70.98 17.35 54.38 69.39 17.55 53.17 69.32 16.59 54.97 70.58 15.12 55.20 70.23 2 0 12.64-999 ?-999 ?-999 ? NA NA B 302 mALA~C 32 17.79 55.23 68.47 17.56 56.19 68.65 19.96 54.40 67.64 20.57 53.61 66.93 18.52 54.79 67.30 18.52 55.87 66.25 2 0 12.50-999 ?-999 ?-999 ? NA NA C 303 mARG~C 33 20.51 54.96 68.73 19.92 55.60 69.22 21.87 53.16 69.59 22.75 52.37 69.22 21.87 54.62 69.14 22.34 55.51 70.28 2 0 9.68-999 ?-999 ?-999 ? NA NA C 303 mLEU~C 34 20.86 52.82 70.40 20.25 53.58 70.63 20.58 50.51 69.71 21.33 49.54 69.62 20.68 51.47 70.90 19.40 51.39 71.71 3 0 8.62-999 ?-999 ?-999 ? NA NA C 303 mTHR~C 35 19.65 50.79 68.81 19.10 51.60 69.01 20.78 49.82 66.86 21.06 48.78 66.32 19.47 49.97 67.62 18.43 50.56 66.70 2 0 9.40-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 36 21.59 50.87 66.84 21.24 51.68 67.32 23.79 49.82 66.86 24.34 48.92 66.23 22.89 50.81 66.16 23.57 52.17 66.18 2 0 7.40-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 37 23.95 49.99 68.18 23.44 50.76 68.56 24.23 47.69 69.10 24.94 46.76 69.47 24.81 49.10 68.96 25.05 49.68 70.36 2 0 -3.94-999 ?-999 ?-999 ? NA NA C 303s mLEU~C 38 22.94 47.53 68.81 22.46 48.37 68.54 22.72 45.45 67.64 22.96 44.24 67.68 22.31 46.23 68.88 20.79 46.36 68.92 3 0 6.06-999 ?-999 ?-999 ? NA NA C 303 mGLY~C 39 22.81 46.15 66.52 22.59 47.12 66.59 24.58 44.90 65.44 24.79 43.73 65.14 23.20 45.50 65.29-999.99-999.99-999.99 1 0 7.07-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 40 25.51 45.71 65.93 25.20 46.63 66.15 26.96 44.07 67.06 27.72 43.14 66.80 26.88 45.26 66.11 27.75 46.40 66.64 2 0 -4.55-999 ?-999 ?-999 ? NA NA C 303s mLEU~C 41 26.19 44.10 68.14 25.62 44.91 68.25 25.65 41.76 68.37 26.18 40.65 68.49 26.21 42.98 69.08 25.39 43.29 70.34 3 0 4.83-999 ?-999 ?-999 ? NA NA C 303 mALA~C 42 24.58 41.98 67.61 24.27 42.93 67.60 24.96 40.27 65.90 25.00 39.06 65.76 23.95 40.90 66.86 22.75 41.43 66.08 2 0 8.28-999 ?-999 ?-999 ? NA NA C 303 mARG~C 43 25.77 41.09 65.24 25.63 42.06 65.43 27.74 39.60 64.98 28.03 38.54 64.44 26.77 40.57 64.30 27.55 41.72 63.66 2 0 8.92-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 44 28.25 39.98 66.15 27.94 40.87 66.47 28.55 37.80 67.31 29.12 36.73 67.10 29.19 39.13 66.88 29.71 39.86 68.11 2 0 8.81-999 ?-999 ?-999 ? NA NA C 303 mVAL~C 45 27.38 37.88 67.91 27.02 38.81 68.02 26.37 35.73 67.22 26.19 34.55 67.45 26.68 36.69 68.36 25.38 37.07 69.05 3 0 10.84-999 ?-999 ?-999 ? NA NA C 303 mASN~C 46 26.30 36.25 66.00 26.45 37.24 65.96 27.34 34.79 64.42 27.46 33.58 64.20 26.01 35.41 64.83 25.50 36.27 63.68 2 0 13.14-999 ?-999 ?-999 ? NA NA C 303 mHIS~C 47 28.33 35.66 64.32 28.04 36.60 64.54 30.33 34.33 64.86 31.31 33.69 64.49 29.68 35.33 63.93 30.52 36.61 63.93 3 0 13.50-999 ?-999 ?-999 ? NA NA C 303 mARG~C 48 29.78 34.19 66.05 28.95 34.72 66.20 29.48 32.17 67.55 29.96 31.26 68.22 30.37 33.30 67.05 30.84 34.17 68.22 2 0 14.48-999 ?-999 ?-999 ? NA NA C 303 mTYR~C 49 28.19 32.21 67.24 27.91 32.99 66.68 26.11 30.92 66.74 26.31 30.53 65.59 27.28 31.17 67.70 26.72 31.53 69.08 3 0 16.33-999 ?-999 ?-999 ? NA NA C 303 mSER~C 62 35.64 41.82 70.77 35.85 42.08 69.82 33.82 41.46 72.39 33.15 42.46 72.15 35.33 41.44 72.14 36.03 42.38 73.13 2 0 9.51-999 ?-999 ?-999 ? NA NA C 303 mMETC 63 33.29 40.34 72.87 33.94 39.59 73.00 31.62 41.19 74.33 30.54 41.76 74.46 31.87 40.24 73.17 31.52 38.82 73.61 2 0 8.60-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 64 32.64 41.34 75.17 33.44 40.79 74.93 32.49 43.68 75.87 31.92 44.51 76.57 32.58 42.22 76.32 33.81 42.00 77.22 2 0 9.26-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 65 33.06 43.99 74.71 33.50 43.21 74.25 31.66 45.66 73.53 31.04 46.66 73.86 33.03 45.34 74.15 34.14 45.51 73.10 2 0 6.71-999 ?-999 ?-999 ? NA NA C 303 mGLU~C 66 31.19 44.79 72.65 31.78 44.01 72.46 28.74 44.94 73.00 27.66 45.43 72.70 29.90 45.00 72.01 29.67 43.98 70.90 2 0 -3.53-999 ?-999 ?-999 ? NA NA C 303s mILE~C 67 28.94 44.34 74.16 29.86 43.95 74.29 27.96 45.49 76.02 26.96 46.00 76.51 27.87 44.27 75.14 27.97 43.00 76.01 3 0 6.01-999 ?-999 ?-999 ? NA NA C 303 mGLY~C 68 29.18 45.97 76.21 29.92 45.46 75.77 28.74 48.35 76.33 28.19 49.24 76.99 29.36 47.15 77.02-999.99-999.99-999.99 1 0 7.16-999 ?-999 ?-999 ? NA NA C 303 mASP~C 69 28.80 48.36 75.00 29.26 47.57 74.59 26.74 49.57 74.40 26.21 50.66 74.63 28.24 49.47 74.23 28.56 49.33 72.75 2 0 -4.78-999 ?-999 ?-999 ? NA NA C 303s mVAL~C 70 26.05 48.44 74.31 26.61 47.63 74.12 24.21 48.79 75.87 23.15 49.36 76.11 24.60 48.41 74.45 24.04 47.00 74.15 3 0 5.84-999 ?-999 ?-999 ? NA NA C 303 mLEU~C 71 25.09 48.47 76.81 25.91 48.01 76.48 25.09 50.27 78.40 24.36 50.91 79.15 24.85 48.77 78.21 25.79 47.92 79.07 3 0 9.00-999 ?-999 ?-999 ? NA NA C 303 mPHE~C 72 26.10 50.82 77.72 26.62 50.19 77.15 25.18 53.08 77.36 24.59 53.83 78.13 26.39 52.26 77.83 27.61 52.65 77.00 3 0 9.46-999 ?-999 ?-999 ? NA NA C 303 mVAL~C 73 24.82 52.93 76.10 25.40 52.30 75.58 22.44 53.46 76.41 21.73 54.42 76.71 23.69 53.64 75.54 23.40 53.16 74.10 3 0 9.55-999 ?-999 ?-999 ? NA NA C 303 mLEU~C 74 22.17 52.23 76.84 22.81 51.53 76.55 21.07 52.85 78.95 20.06 53.38 79.40 21.00 51.99 77.69 20.92 50.51 78.07 3 0 11.53-999 ?-999 ?-999 ? NA NA C 303 mVAL~C 75 22.26 53.00 79.53 23.01 52.51 79.09 22.16 55.30 80.40 21.51 56.01 81.17 22.41 53.82 80.72 23.81 53.68 81.32 3 0 13.83-999 ?-999 ?-999 ? NA NA C 303 mCYH~C 76 22.69 55.75 79.26 23.21 55.06 78.75 21.04 57.44 78.73 20.60 58.45 79.27 22.51 57.12 78.82 23.13 57.33 77.44 2 0 14.37-999 ?-999 ?-999 ? NA NA C 303 mLEU~C 77 20.28 56.58 78.06 20.76 55.79 77.67 18.23 56.98 79.30 17.46 57.91 79.53 18.85 56.80 77.93 18.17 55.65 77.22 3 0 13.71-999 ?-999 ?-999 ? NA NA B 302 mALA~C 78 18.57 56.08 80.22 19.21 55.38 79.90 18.39 57.47 82.23 17.53 58.16 82.78 18.02 56.14 81.57 18.53 54.96 82.39 2 0 13.44-999 ?-999 ?-999 ? NA NA B 302 mASN~C 79 19.67 57.84 82.18 20.28 57.21 81.70 19.34 60.28 82.23 18.90 61.13 82.98 20.11 59.09 82.79 21.61 59.35 82.56 2 0 17.26-999 ?-999 ?-999 ? NA NA B 302 mSER~C 80 19.16 60.31 80.92 19.54 59.53 80.42 16.98 61.51 80.65 16.33 62.52 80.39 18.46 61.42 80.28 18.58 61.33 78.77 2 0 17.69-999 ?-999 ?-999 ? NA NA B 302 mLEU~C 81 16.46 60.44 81.24 17.10 59.68 81.38 14.88 60.15 83.14 13.79 59.79 83.60 15.06 60.39 81.64 14.31 59.32 80.84 3 0 15.82-999 ?-999 ?-999 ? NA NA B 302 mASP.C 82 15.95 60.34 83.90 16.78 60.60 83.40 15.36 58.82 85.81 14.75 58.71 86.86 15.88 60.17 85.34 15.01 61.28 85.94 2 0 17.32-999 ?-999 ?-999 ? NA NA B 302 mILE.C 83 15.62 57.79 85.02 16.11 58.01 84.18 16.35 55.83 86.16 17.50 55.90 85.75 15.20 56.45 85.38 14.94 55.58 84.12 3 0 14.20-999 ?-999 ?-999 ? NA NA B 302 mSER~C 84 16.05 55.25 87.32 15.09 55.32 87.59 17.08 53.16 87.55 16.05 52.49 87.56 17.09 54.58 88.08 16.76 54.57 89.58 2 0 15.48-999 ?-999 ?-999 ? NA NA B 302 mLEU~C 85 18.22 52.69 87.07 19.00 53.32 87.10 18.00 50.32 87.68 17.42 49.26 87.44 18.26 51.34 86.56 19.60 51.08 85.88 3 0 13.41-999 ?-999 ?-999 ? NA NA B 302 mGLU~C 86 18.42 50.66 88.90 18.85 51.56 88.94 16.79 49.56 90.34 16.34 48.42 90.48 18.26 49.78 90.06 18.92 50.39 91.30 2 0 15.63-999 ?-999 ?-999 ? NA NA B 302 mGLU~C 87 16.05 50.65 90.45 16.55 51.51 90.34 13.97 49.81 89.56 13.05 49.02 89.78 14.63 50.56 90.71 14.04 51.97 90.82 2 0 15.01-999 ?-999 ?-999 ? NA NA B 302 mALA~C 88 14.45 50.05 88.35 15.20 50.71 88.33 14.15 47.89 87.25 13.24 47.09 87.04 13.92 49.40 87.15 14.62 49.95 85.92 2 0 11.22-999 ?-999 ?-999 ? NA NA B 302 mHIS~C 89 15.37 47.52 87.57 16.01 48.28 87.70 14.95 45.45 88.84 14.76 44.24 88.82 15.75 46.13 87.73 17.24 46.04 88.02 3 0 11.91-999 ?-999 ?-999 ? NA NA B 302 mASP~C 90 14.51 46.22 89.83 14.75 47.19 89.74 12.30 45.46 90.47 11.69 44.43 90.78 13.74 45.66 90.92 13.80 46.57 92.15 2 0 14.26-999 ?-999 ?-999 ? NA NA B 302 mARG~C 91 11.74 46.42 89.75 12.32 47.21 89.57 10.28 45.06 88.37 9.33 44.29 88.44 10.36 46.27 89.28 9.89 47.51 88.51 2 0 12.26-999 ?-999 ?-999 ? NA NA B 302 mVAL~C 92 11.28 44.90 87.52 12.00 45.59 87.57 11.52 42.45 87.32 11.04 41.41 86.89 11.28 43.78 86.59 12.34 43.97 85.49 3 0 9.84-999 ?-999 ?-999 ? NA NA B 302 mMETC 93 12.25 42.50 88.42 12.58 43.41 88.68 11.29 40.89 89.96 10.93 39.71 90.01 12.54 41.29 89.18 13.70 41.54 90.14 2 0 13.17-999 ?-999 ?-999 ? NA NA B 302 mHIS~C 94 10.64 41.88 90.55 11.06 42.78 90.42 8.36 41.02 90.45 7.68 40.09 90.89 9.42 41.67 91.33 8.93 43.02 91.86 3 0 14.97-999 ?-999 ?-999 ? NA NA B 302 mLYS~C 95 8.24 41.49 89.21 8.86 42.24 88.99 7.49 39.43 88.11 6.54 38.64 88.21 7.27 40.93 88.28 7.37 41.64 86.93 2 0 12.74-999 ?-999 ?-999 ? NA NA B 302 mPHE~C 96 8.74 39.03 87.88 9.41 39.77 87.83 8.74 36.81 88.93 8.27 35.68 88.82 9.08 37.62 87.69 10.57 37.44 87.39 3 0 13.62-999 ?-999 ?-999 ? NA NA B 302 mASN~C 97 8.99 37.38 90.11 9.39 38.29 90.05 7.18 36.57 91.58 6.64 35.47 91.62 8.68 36.69 91.36 9.33 37.41 92.54 2 0 17.16-999 ?-999 ?-999 ? NA NA B 302 mTHR~C 98 6.49 37.71 91.72 7.05 38.54 91.68 4.38 37.04 90.72 4.20 37.67 89.67 5.04 37.70 91.92 4.53 39.13 92.10 2 0 17.88-999 ?-999 ?-999 ? NA NA B 302 mARG.C 99 4.01 35.77 90.88 4.20 35.40 91.79 4.35 34.85 88.63 4.05 35.38 87.54 3.38 35.00 89.81 2.09 35.68 89.35 2 0 18.28-999 ?-999 ?-999 ? NA NA B 302 mSER.D 2 -0.56 41.37 36.26 -0.24 42.05 35.60 -0.26 40.46 38.57 -0.85 40.43 39.67 -1.04 40.37 37.26 -0.91 38.96 36.68 2 0 27.05-999 ?-999 ?-999 ? NA NA D 301 mASP.D 3 1.07 40.56 38.47 1.41 40.56 37.53 2.41 42.11 39.81 3.00 42.69 38.89 1.93 40.67 39.65 3.13 39.72 39.52 2 0 24.28-999 ?-999 ?-999 ? NA NA D 301 mLYS.D 4 2.15 42.68 40.99 1.68 42.08 41.63 3.97 44.43 41.09 4.88 43.69 41.50 2.52 44.06 41.31 2.19 44.38 42.77 2 0 22.49-999 ?-999 ?-999 ? NA NA D 301 mTHR~D 5 4.18 45.57 40.44 3.35 46.04 40.16 5.93 46.71 41.52 5.09 47.31 42.19 5.53 46.09 40.19 5.48 47.17 39.10 2 0 23.40-999 ?-999 ?-999 ? NA NA A 304 mMETD 6 7.20 46.57 41.91 7.78 46.06 41.28 7.21 48.60 43.29 6.69 49.04 44.32 7.63 47.13 43.19 9.15 47.01 43.34 2 0 19.75-999 ?-999 ?-999 ? NA NA A 304 mLYS~D 7 7.41 49.34 42.21 7.82 48.85 41.44 5.60 51.04 42.53 5.28 52.12 43.02 7.06 50.76 42.16 7.36 51.32 40.77 2 0 20.98-999 ?-999 ?-999 ? NA NA A 304 mASP~D 8 4.73 50.06 42.30 5.14 49.24 41.91 3.01 49.97 44.08 2.11 50.58 44.64 3.31 50.19 42.60 2.50 49.21 41.73 2 0 22.32-999 ?-999 ?-999 ? NA NA D 301 mILE~D 9 3.76 49.07 44.71 4.45 48.62 44.15 3.89 50.09 46.82 3.28 50.44 47.83 3.55 48.80 46.12 4.48 47.70 46.62 3 0 18.53-999 ?-999 ?-999 ? NA NA D 301 mGLN~D 10 4.86 50.80 46.27 5.27 50.40 45.45 4.11 53.03 46.66 3.64 53.65 47.62 5.27 52.06 46.86 6.57 52.58 46.21 2 0 19.19-999 ?-999 ?-999 ? NA NA D 301 mALA~D 11 3.61 53.12 45.43 4.05 52.52 44.77 1.29 53.78 45.99 0.67 54.72 46.51 2.50 54.01 45.10 2.11 53.82 43.66 2 0 21.66-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 12 0.95 52.52 46.15 1.53 51.87 45.66 0.02 52.67 48.39 -0.82 53.40 48.91 -0.18 52.12 46.97 -0.23 50.60 46.97 2 0 19.47-999 ?-999 ?-999 ? NA NA D 301 mVAL~D 13 1.14 52.31 49.01 1.75 51.72 48.48 1.40 54.31 50.42 1.03 54.86 51.45 1.42 52.78 50.35 2.78 52.25 50.85 3 0 16.72-999 ?-999 ?-999 ? NA NA D 301 mASP~D 14 1.78 55.00 49.35 2.05 54.45 48.55 0.35 56.99 49.32 0.05 58.04 49.88 1.76 56.46 49.40 2.61 57.07 48.28 2 0 19.73-999 ?-999 ?-999 ? NA NA D 301 mARG~D 15 -0.52 56.28 48.62 -0.15 55.45 48.19 -2.48 56.70 49.93 -3.09 57.68 50.36 -1.91 56.70 48.52 -2.69 55.73 47.63 2 0 21.22-999 ?-999 ?-999 ? NA NA D 301 mTYR~D 16 -2.27 55.60 50.64 -1.76 54.90 50.14 -2.28 56.56 52.96 -3.10 57.25 53.55 -2.74 55.45 52.01 -2.28 54.10 52.56 3 0 18.27-999 ?-999 ?-999 ? NA NA D 301 mILE~D 17 -0.96 56.70 53.14 -0.41 56.04 52.62 -0.86 59.12 53.61 -1.19 59.96 54.46 -0.39 57.72 54.02 1.17 57.70 53.98 3 0 18.08-999 ?-999 ?-999 ? NA NA D 301 mGLY~D 18 -0.90 59.36 52.31 -0.64 58.59 51.73 -2.73 61.02 52.11 -3.12 62.19 52.00 -1.30 60.65 51.81-999.99-999.99-999.99 1 0 21.86-999 ?-999 ?-999 ? NA NA D 301 mGLN~D 19 -3.54 60.04 52.48 -3.13 59.13 52.55 -5.10 61.03 54.10 -6.12 61.68 54.33 -4.92 60.34 52.76 -5.76 59.08 52.73 2 0 22.25-999 ?-999 ?-999 ? NA NA D 301 mPHE.D 20 -4.12 60.90 54.98 -3.33 60.35 54.68 -3.73 62.98 56.27 -3.77 63.66 57.29 -4.24 61.54 56.28 -3.52 60.73 57.34 3 0 21.49-999 ?-999 ?-999 ? NA NA D 301 mLYS.D 21 -3.27 63.43 55.12 -3.29 62.76 54.37 -1.78 65.16 56.08 -1.71 66.32 56.47 -2.76 64.79 54.98 -3.92 65.78 54.98 2 0 24.33-999 ?-999 ?-999 ? NA NA D 301 mGLU.D 22 -1.02 64.18 56.58 -1.19 63.28 56.16 1.41 64.13 57.24 2.31 64.30 58.06 -0.04 64.42 57.64 -0.38 63.59 58.88 2 0 22.55-999 ?-999 ?-999 ? NA NA D 301 mGLY.D 23 1.64 63.69 56.01 0.83 63.59 55.43 3.47 62.12 56.25 2.68 61.50 56.95 2.99 63.39 55.57-999.99-999.99-999.99 1 0 21.93-999 ?-999 ?-999 ? NA NA D 301 mTYR.D 24 4.72 61.73 56.04 5.26 62.32 55.44 5.91 60.83 57.99 6.23 62.00 58.24 5.23 60.51 56.67 6.28 59.82 55.80 3 0 18.88-999 ?-999 ?-999 ? NA NA D 301 mPHE.D 25 6.12 59.81 58.82 5.77 58.94 58.49 8.22 60.51 59.78 8.74 60.22 58.70 6.81 59.99 60.10 6.99 58.65 60.81 3 0 17.59-999 ?-999 ?-999 ? NA NA D 301 mSER~D 26 8.84 61.24 60.71 8.29 61.40 61.54 11.16 60.54 60.54 10.86 59.52 61.17 10.20 61.74 60.51 10.59 62.72 61.61 2 0 18.64-999 ?-999 ?-999 ? NA NA A 304 mPRO~D 27 12.34 60.64 59.88 12.52 61.51 59.42 13.55 58.82 61.21 13.46 57.60 61.31 13.27 59.50 59.88 14.50 60.09 59.23 3 0 14.90-999 ?-999 ?-999 ? NA NA A 304 mLEU~D 28 13.87 59.59 62.25 13.91 60.57 62.07 12.90 58.24 64.08 13.01 57.17 64.65 14.14 58.96 63.54 14.65 59.99 64.54 3 0 15.32-999 ?-999 ?-999 ? NA NA A 304 mALA~D 29 11.72 58.82 63.88 11.75 59.70 63.40 10.27 56.88 63.57 9.90 55.85 64.14 10.50 58.18 64.36 9.33 59.13 64.19 2 0 16.57-999 ?-999 ?-999 ? NA NA D 301 mMETD 30 10.49 56.95 62.26 10.79 57.85 61.95 11.22 54.68 61.80 10.87 53.51 61.65 10.30 55.82 61.38 10.64 56.23 59.96 2 0 14.53-999 ?-999 ?-999 ? NA NA D 301 mMETD 31 12.39 55.02 62.32 12.55 56.01 62.38 12.82 53.26 63.95 12.98 52.05 64.06 13.35 54.02 62.76 14.68 54.68 63.12 2 0 12.51-999 ?-999 ?-999 ? NA NA A 304 mALA~D 32 12.19 54.01 64.85 12.17 54.98 64.63 10.53 52.47 65.58 10.39 51.38 66.12 11.60 53.45 66.05 10.98 54.56 66.89 2 0 13.21-999 ?-999 ?-999 ? NA NA D 301 mARG~D 33 9.77 52.88 64.57 9.98 53.80 64.23 9.33 50.72 63.53 8.81 49.64 63.80 8.72 52.04 64.02 8.03 52.74 62.85 2 0 10.25-999 ?-999 ?-999 ? NA NA D 301 mLEU~D 34 10.44 50.82 62.81 10.77 51.75 62.65 11.54 48.76 63.49 11.21 47.58 63.53 11.10 49.63 62.32 12.31 50.00 61.45 3 0 9.94-999 ?-999 ?-999 ? NA NA D 301 mTHR~D 35 12.27 49.33 64.43 12.47 50.30 64.30 11.54 47.87 66.25 11.62 46.73 66.69 12.73 48.53 65.57 13.48 49.41 66.58 2 0 10.65-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 36 10.43 48.58 66.30 10.52 49.49 65.89 8.74 46.81 66.23 8.72 45.74 66.84 9.21 48.09 66.91 8.14 49.16 66.78 2 0 8.06-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 37 8.35 46.94 64.97 8.43 47.86 64.59 8.86 44.69 64.09 8.51 43.51 64.03 7.84 45.81 64.22 7.36 46.27 62.85 2 0 -4.92-999 ?-999 ?-999 ? NA NA D 301s mLEU~D 38 10.13 45.07 64.06 10.27 46.05 64.11 11.28 43.31 65.25 11.78 42.19 65.28 11.21 44.09 63.95 12.53 44.78 63.73 3 0 7.50-999 ?-999 ?-999 ? NA NA D 301 mGLY~D 39 10.77 43.92 66.32 10.41 44.83 66.14 9.60 42.31 67.71 9.70 41.29 68.39 10.76 43.28 67.62-999.99-999.99-999.99 1 0 7.99-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 40 8.49 42.64 67.03 8.55 43.50 66.54 7.58 40.60 66.11 7.14 39.48 66.38 7.31 41.78 67.03 6.09 42.55 66.55 2 0 -4.99-999 ?-999 ?-999 ? NA NA D 301s mLEU~D 41 8.29 40.86 65.03 8.56 41.82 64.92 9.65 38.92 64.78 9.60 37.69 64.65 8.64 39.82 64.08 9.25 40.43 62.82 3 0 5.85-999 ?-999 ?-999 ? NA NA D 301 mALA~D 42 10.56 39.53 65.52 10.49 40.53 65.53 10.95 37.88 67.32 11.54 36.88 67.72 11.58 38.78 66.25 12.57 39.73 66.89 2 0 9.24-999 ?-999 ?-999 ? NA NA D 301 mARG~D 43 9.76 38.25 67.78 9.39 39.09 67.39 8.53 36.19 68.16 8.80 35.07 68.63 9.09 37.46 68.80 7.95 38.25 69.44 2 0 9.23-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 44 7.77 36.37 67.09 7.65 37.32 66.82 8.16 34.22 65.86 7.88 33.02 65.86 7.16 35.24 66.40 6.27 35.76 65.27 2 0 8.91-999 ?-999 ?-999 ? NA NA D 301 mVAL~D 45 9.31 34.68 65.40 9.43 35.68 65.46 10.91 32.90 65.96 11.28 31.75 65.73 10.31 33.78 64.86 11.42 34.56 64.13 3 0 11.40-999 ?-999 ?-999 ? NA NA D 301 mASN~D 46 11.02 33.44 67.16 10.69 34.38 67.24 10.50 31.75 68.78 10.77 30.68 69.32 11.58 32.67 68.27 12.03 33.62 69.38 2 0 13.75-999 ?-999 ?-999 ? NA NA D 301 mHIS~D 47 9.26 32.17 68.57 9.21 33.06 68.12 8.02 30.16 68.14 7.96 29.05 68.66 8.09 31.41 68.98 6.84 32.27 68.76 3 0 13.47-999 ?-999 ?-999 ? NA NA D 301 mARG~D 48 8.04 30.34 66.82 8.15 31.29 66.53 9.19 28.50 65.49 9.12 27.47 64.83 7.92 29.22 65.89 7.15 29.68 64.64 2 0 14.59-999 ?-999 ?-999 ? NA NA D 301 mTYR~D 49 10.35 29.01 65.88 10.30 29.85 66.42 12.66 28.39 66.61 13.84 28.21 66.35 11.60 28.34 65.51 12.15 28.92 64.20 3 0 16.76-999 ?-999 ?-999 ? NA NA D 301 mGLY~D 50 12.23 28.63 67.85 11.24 28.74 67.94 12.69 28.05 70.26 13.13 28.43 71.36 13.17 28.70 68.97-999.99-999.99-999.99 1 0 17.93-999 ?-999 ?-999 ? NA NA D 301 mGLU.D 51 11.79 27.07 70.13 11.54 26.88 69.18 10.36 25.16 70.79 9.24 25.35 70.29 11.22 26.33 71.27 10.39 27.27 72.15 2 0 19.79-999 ?-999 ?-999 ? NA NA D 301 mLYS~D 61 -1.77 32.72 59.96 -2.38 32.25 60.60 -0.14 34.52 59.74 0.02 35.62 59.20 -0.88 33.40 59.02 -1.70 33.96 57.84 2 0 11.72-999 ?-999 ?-999 ? NA NA D 301 mSER~D 62 0.33 34.24 60.95 0.13 33.30 61.26 2.39 35.61 61.14 2.67 36.80 60.97 1.05 35.22 61.75 1.26 34.69 63.17 2 0 8.54-999 ?-999 ?-999 ? NA NA D 301 mMETD 63 3.23 34.63 60.82 2.88 33.71 60.99 4.43 35.87 59.04 5.18 36.83 58.92 4.54 34.94 60.25 5.25 33.64 59.85 2 0 8.87-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 64 3.47 35.60 58.16 2.91 34.80 58.39 2.91 37.86 57.32 3.37 38.81 56.67 3.27 36.42 56.97 2.17 35.81 56.10 2 0 9.49-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 65 2.07 38.03 58.33 1.76 37.20 58.78 2.77 40.10 59.47 2.99 41.28 59.24 1.67 39.37 58.72 0.38 39.34 59.54 2 0 6.57-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 66 3.49 39.40 60.34 3.23 38.44 60.44 5.67 40.48 60.09 6.47 41.37 60.39 4.57 40.06 61.07 5.13 39.12 62.13 2 0 -4.09-999 ?-999 ?-999 ? NA NA D 301s mILE~D 67 5.70 39.84 58.92 4.99 39.14 58.82 6.20 41.36 57.11 6.97 42.27 56.83 6.68 40.16 57.90 6.87 38.99 56.91 3 0 7.13-999 ?-999 ?-999 ? NA NA D 301 mGLY~D 68 4.93 41.35 56.74 4.41 40.53 57.01 4.48 43.76 56.77 4.73 44.82 56.20 4.38 42.46 55.99-999.99-999.99-999.99 1 0 7.79-999 ?-999 ?-999 ? NA NA D 301 mASP~D 69 4.30 43.67 58.09 4.12 42.75 58.42 5.74 45.52 58.83 5.82 46.75 58.79 4.38 44.84 58.95 4.10 44.43 60.40 2 0 -5.14-999 ?-999 ?-999 ? NA NA D 301s mVAL~D 70 6.80 44.73 58.77 6.62 43.75 58.82 8.26 45.90 57.24 8.74 47.02 57.06 8.12 45.32 58.64 9.24 44.29 58.86 3 0 7.07-999 ?-999 ?-999 ? NA NA D 301 mLEU~D 71 7.83 45.14 56.24 7.45 44.26 56.54 7.18 46.88 54.65 7.61 47.73 53.88 7.91 45.56 54.85 7.35 44.46 53.94 3 0 10.12-999 ?-999 ?-999 ? NA NA D 301 mPHE~D 72 6.07 47.05 55.36 5.83 46.27 55.94 6.14 49.48 55.69 6.30 50.44 54.94 5.29 48.29 55.26 4.03 48.21 56.15 3 0 10.07-999 ?-999 ?-999 ? NA NA D 301 mVAL~D 73 6.66 49.41 56.91 6.44 48.57 57.40 8.67 50.73 56.52 9.03 51.87 56.27 7.50 50.46 57.45 8.04 50.06 58.83 3 0 10.40-999 ?-999 ?-999 ? NA NA D 301 mLEU~D 74 9.24 49.66 56.00 8.83 48.79 56.26 10.04 50.53 53.82 10.88 51.25 53.26 10.39 49.78 55.11 10.94 48.39 54.79 3 0 12.13-999 ?-999 ?-999 ? NA NA A 304 mVAL~D 75 8.81 50.35 53.35 8.24 49.73 53.89 8.07 52.49 52.52 8.40 53.40 51.76 8.34 51.03 52.15 7.04 50.40 51.61 3 0 14.79-999 ?-999 ?-999 ? NA NA D 301 mCYH~D 76 7.48 52.71 53.69 7.27 51.87 54.21 8.44 54.89 54.21 8.48 56.01 53.70 7.18 54.06 54.16 6.55 54.03 55.56 2 0 14.98-999 ?-999 ?-999 ? NA NA D 301 mLEU~D 77 9.46 54.33 54.85 9.28 53.42 55.22 11.31 55.28 53.59 11.92 56.33 53.35 10.73 55.01 54.98 11.69 54.14 55.79 3 0 13.52-999 ?-999 ?-999 ? NA NA A 304 mALA~D 78 11.09 54.35 52.67 10.57 53.55 52.98 10.92 55.70 50.66 11.59 56.58 50.11 11.60 54.51 51.33 11.38 53.25 50.53 2 0 13.40-999 ?-999 ?-999 ? NA NA A 304 mASN~D 79 9.59 55.74 50.70 9.17 54.96 51.17 9.14 58.14 50.81 9.23 59.19 50.19 8.84 56.83 50.09 7.34 56.57 50.17 2 0 17.17-999 ?-999 ?-999 ? NA NA A 304 mSER~D 80 9.29 58.08 52.13 9.22 57.16 52.52 10.80 60.00 52.50 10.90 61.21 52.71 9.54 59.27 52.92 9.65 58.91 54.38 2 0 17.24-999 ?-999 ?-999 ? NA NA A 304 mLEU~D 81 11.75 59.28 51.92 11.52 58.31 51.83 13.11 59.82 49.94 14.19 59.93 49.36 13.02 59.86 51.47 14.22 59.10 52.06 3 0 15.65-999 ?-999 ?-999 ? NA NA A 304 mASP.D 82 11.96 59.65 49.31 11.17 59.58 49.92 12.91 58.65 47.25 13.63 59.03 46.33 11.87 59.59 47.87 12.03 60.98 47.25 2 0 17.59-999 ?-999 ?-999 ? NA NA A 304 mILE.D 83 12.96 57.41 47.74 12.30 57.24 48.47 13.17 55.26 46.58 12.14 54.82 47.06 13.90 56.41 47.25 14.72 55.85 48.41 3 0 14.82-999 ?-999 ?-999 ? NA NA A 304 mSER~D 84 13.70 54.79 45.46 14.53 55.26 45.15 13.55 52.39 45.39 14.74 52.09 45.35 13.07 53.67 44.77 13.43 53.65 43.29 2 0 15.77-999 ?-999 ?-999 ? NA NA A 304 mLEU~D 85 12.64 51.63 45.97 11.70 51.98 45.94 13.64 49.46 45.53 14.56 48.69 45.82 13.03 50.38 46.59 11.82 49.74 47.26 3 0 13.63-999 ?-999 ?-999 ? NA NA A 304 mGLU~D 86 13.14 49.55 44.30 12.40 50.21 44.21 15.11 49.06 42.92 15.98 48.20 42.96 13.64 48.74 43.19 12.82 49.02 41.93 2 0 15.75-999 ?-999 ?-999 ? NA NA A 304 mGLU~D 87 15.36 50.33 42.64 14.54 50.90 42.63 17.66 50.50 43.51 18.84 50.24 43.28 16.69 50.83 42.36 16.58 52.34 42.15 2 0 15.25-999 ?-999 ?-999 ? NA NA A 304 mALA~D 88 17.16 50.50 44.75 16.19 50.74 44.79 18.29 48.68 45.93 19.37 48.26 46.34 17.97 50.18 45.93 17.21 50.54 47.19 2 0 11.42-999 ?-999 ?-999 ? NA NA A 304 mHIS~D 89 17.34 47.88 45.48 16.50 48.35 45.20 18.58 46.14 44.34 19.44 45.29 44.55 17.54 46.46 45.41 16.22 45.75 45.10 3 0 12.04-999 ?-999 ?-999 ? NA NA A 304 mASP~D 90 18.53 46.83 43.21 17.78 47.50 43.16 20.89 46.87 42.70 21.82 46.09 42.48 19.50 46.61 42.15 19.24 47.55 40.99 2 0 14.52-999 ?-999 ?-999 ? NA NA A 304 mARG~D 91 21.03 47.98 43.42 20.19 48.51 43.51 22.91 47.19 44.77 23.99 46.70 44.44 22.30 48.36 44.01 22.07 49.51 44.99 2 0 12.27-999 ?-999 ?-999 ? NA NA A 304 mVAL~D 92 22.20 46.75 45.80 21.34 47.24 45.94 22.99 44.40 45.87 23.99 43.74 46.15 22.63 45.65 46.64 21.54 45.31 47.65 3 0 9.99-999 ?-999 ?-999 ? NA NA A 304 mMETD 93 22.17 44.06 44.88 21.40 44.68 44.76 23.69 43.01 43.29 24.48 42.08 43.22 22.39 42.87 44.06 21.21 42.69 43.10 2 0 13.36-999 ?-999 ?-999 ? NA NA A 304 mHIS~D 94 23.91 44.19 42.72 23.18 44.86 42.85 26.36 44.10 42.77 27.28 43.44 42.27 25.12 44.45 41.95 25.17 45.93 41.57 3 0 15.09-999 ?-999 ?-999 ? NA NA A 304 mLYS~D 95 26.37 44.55 44.02 25.54 45.05 44.27 27.74 42.85 45.22 28.86 42.37 45.07 27.49 44.33 44.93 27.24 45.08 46.25 2 0 13.06-999 ?-999 ?-999 ? NA NA A 304 mPHE~D 96 26.70 42.14 45.62 25.85 42.66 45.70 27.35 39.90 44.75 28.08 38.93 44.94 26.82 40.72 45.92 25.46 40.17 46.36 3 0 13.57-999 ?-999 ?-999 ? NA NA A 304 mASN~D 97 26.98 40.28 43.53 26.40 41.10 43.50 28.92 39.72 42.09 29.59 38.78 41.65 27.43 39.54 42.37 26.59 39.91 41.14 2 0 17.19-999 ?-999 ?-999 ? NA NA A 304 mTHR~D 98 29.45 40.91 42.36 28.80 41.58 42.72 31.77 40.46 43.11 31.61 40.57 44.33 30.86 41.19 42.12 31.15 42.71 42.18 2 0 17.97-999 ?-999 ?-999 ? NA NA A 304 mARG.D 106 -0.47 67.15 70.83 -1.32 67.66 70.94 1.29 66.52 69.24 0.54 66.85 68.31 0.77 66.40 70.67 0.54 64.93 71.03 2 0 23.52-999 ?-999 ?-999 ? NA NA B 302 mLYS.D 107 2.59 66.26 69.07 3.07 66.02 69.92 3.05 64.99 67.04 3.54 64.80 65.93 3.25 66.32 67.77 4.74 66.61 67.94 2 0 23.52-999 ?-999 ?-999 ? NA NA B 302 mGLU.D 108 2.32 64.07 67.68 1.95 64.37 68.56 0.83 62.56 66.29 -0.27 62.42 66.82 2.10 62.76 67.10 2.19 61.68 68.18 2 0 20.06-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 109 1.03 62.52 64.98 1.99 62.64 64.73 -0.24 60.84 63.77 -0.79 60.40 62.76 -0.02 62.33 63.99 0.42 63.01 62.68 2 0 19.65-999 ?-999 ?-999 ? NA NA D 301 mGLY~D 110 0.20 60.06 64.75 0.59 60.56 65.52 -1.23 58.06 64.25 -1.36 56.86 63.98 0.11 58.61 64.69-999.99-999.99-999.99 1 0 16.02-999 ?-999 ?-999 ? NA NA D 301 mLYS~D 111 -2.21 58.95 64.17 -1.95 59.88 64.43 -3.44 58.03 62.34 -4.35 57.40 61.82 -3.56 58.58 63.75 -4.44 59.84 63.78 2 0 17.18-999 ?-999 ?-999 ? NA NA D 301 mLEU~D 112 -2.26 58.25 61.79 -1.63 58.71 62.41 -1.49 56.45 60.07 -1.49 56.14 58.89 -1.89 57.87 60.44 -0.76 58.81 60.00 3 0 16.20-999 ?-999 ?-999 ? NA NA D 301 mGLU~D 113 -1.17 55.56 61.01 -1.28 55.83 61.96 -1.31 52.90 60.86 -1.85 52.24 59.97 -0.68 54.26 60.53 0.81 54.19 60.82 2 0 12.49-999 ?-999 ?-999 ? NA NA D 301 mHIS.D 114 -1.21 52.46 62.10 -0.72 53.09 62.70 -3.04 50.68 61.85 -3.23 49.46 61.77 -1.76 51.16 62.55 -1.97 51.18 64.06 3 0 9.89-999 ?-999 ?-999 ? NA NA D 301