HEADER ADENOSYL BINDING PROTEIN 22-DEC-09 3L5O COMPND UNCHARACTERIZED PROTEIN FROM DUF364 FAMILY; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DESULFITOBACTERIUM HAFNIENSE; SOURCE 3 ORGANISM_TAXID: 272564; SOURCE 4 STRAIN: DCB-2 / DSM 10664; SOURCE 5 GENE: DHAF_4260; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS,JOINT CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 8 8 HET MSE A 48 8 HET MSE A 50 8 HET MSE A 115 8 HET MSE A 221 8 HET MSE B 1 8 HET MSE B 8 8 HET MSE B 48 8 HET MSE B 50 8 HET MSE B 115 5 HET MSE B 221 8 HET CL A 301 1 HET IMD A 303 5 HET IMD A 304 5 HET EDO A 307 4 HET EDO A 311 4 HET CL B 301 1 HET IMD B 302 5 HET IMD B 305 5 HET EDO B 306 4 HET EDO B 308 4 HET EDO B 309 4 HET EDO B 310 4 SITE 1 AC1 5 GLU A 148 TRP A 149 IMD A 303 HOH A 372 SITE 1 AC2 8 TRP A 149 LEU A 158 THR A 174 SER A 177 SITE 1 AC3 6 PRO A 40 ARG A 42 TYR A 72 ALA A 176 SITE 1 AC4 6 GLY A 200 SER A 218 GLY A 219 TYR A 241 SITE 1 AC5 5 ASP A 111 PRO A 112 LYS A 246 EDO A 307 SITE 1 AC6 5 GLU B 148 TRP B 149 IMD B 302 EDO B 310 SITE 1 AC7 8 VAL B 128 LEU B 158 ALA B 176 SER B 177 SITE 1 AC8 5 PRO B 40 ARG B 42 GLU B 45 TYR B 72 SITE 1 AC9 5 GLU B 20 ARG B 31 ASN B 225 ALA B 226 SITE 1 BC1 4 GLN B -1 PHE B -2 MSE B 1 TRP B 2 SITE 1 BC2 3 ASP B 15 GLY B 154 TYR B 156 SITE 1 BC3 4 GLY B 129 HIS B 130 THR B 174 CL B 301 mPHE.A -2 -0.48 28.31 54.78 -1.03 27.48 54.73 -0.38 30.73 54.20 -0.60 31.78 54.83 0.35 29.56 54.87 1.73 29.35 54.24 3 0 18.54-999 ?-999 ?-999 ? C4 IMD A 303 mGLN.A -1 -0.80 30.52 52.95 -0.53 29.63 52.58 -3.09 31.63 52.55 -3.93 31.84 51.66 -1.57 31.53 52.19 -1.38 31.35 50.67 2 0 18.32-999 ?-999 ?-999 ? C4 IMD A 303 mGLY.A 0 -3.43 31.44 53.83 -2.81 30.83 54.32 -4.04 33.33 55.16 -4.05 33.45 56.39 -4.59 32.08 54.46-999.99-999.99-999.99 1 0 19.09-999 ?-999 ?-999 ? N3 IMD A 303 mMETA 1 -3.53 34.25 54.36 -3.73 34.11 53.39 -3.51 36.57 55.43 -2.93 37.35 56.18 -2.75 35.37 54.88 -1.79 35.85 53.82 2 0 15.38-999 ?-999 ?-999 ? N3 IMD A 303 mTRP~A 2 -4.78 36.75 55.06 -5.10 36.15 54.32 -6.07 37.31 57.12 -6.65 38.11 57.84 -5.59 37.77 55.73 -6.79 38.22 54.89 3 0 15.76-999 ?-999 ?-999 ? N3 IMD A 303 mGLU~A 3 -5.82 36.05 57.48 -5.19 35.56 56.89 -6.13 36.22 59.92 -6.99 36.39 60.75 -6.43 35.47 58.67 -6.04 33.99 58.86 2 0 17.68-999 ?-999 ?-999 ? N3 IMD A 303 mILE~A 4 -4.88 36.65 60.08 -4.25 36.42 59.34 -5.23 38.75 61.32 -5.57 39.20 62.40 -4.50 37.41 61.27 -2.96 37.59 61.37 3 0 15.32-999 ?-999 ?-999 ? N3 IMD A 303 mTYR~A 5 -5.45 39.37 60.17 -5.05 38.90 59.39 -7.70 40.39 60.38 -8.28 41.15 61.15 -6.23 40.62 60.08 -6.10 41.28 58.67 3 0 14.92-999 ?-999 ?-999 ? N3 IMD A 303 mASP~A 6 -8.29 39.37 59.76 -7.68 38.90 59.12 -9.91 38.61 61.50 -10.90 38.97 62.07 -9.68 38.97 60.01 -10.02 37.74 59.15 2 0 18.59-999 ?-999 ?-999 ? N1 IMD A 304 mALA~A 7 -8.98 37.91 62.12 -8.24 37.62 61.51 -9.15 38.86 64.42 -9.94 38.92 65.35 -9.03 37.59 63.56 -7.78 36.79 63.98 2 0 19.47-999 ?-999 ?-999 ? N3 IMD A 303 mMETA 8 -8.34 39.88 64.12 -7.72 39.68 63.35 -9.68 41.88 64.64 -10.30 42.34 65.60 -8.37 41.15 64.86 -7.23 42.07 64.43 2 0 17.58-999 ?-999 ?-999 ? C2 IMD A 304 mILE~A 9 -10.11 41.96 63.39 -9.54 41.46 62.73 -12.55 42.06 63.65 -13.42 42.73 64.23 -11.31 42.72 63.04 -11.47 42.85 61.49 3 0 18.38-999 ?-999 ?-999 ? C2 IMD A 304 mASN~A 10 -12.62 40.74 63.53 -11.80 40.31 63.16 -14.02 39.95 65.40 -15.10 39.61 65.86 -13.84 40.02 63.91 -13.85 38.61 63.29 2 0 22.07-999 ?-999 ?-999 ? C2 IMD A 304 mGLY~A 11 -12.98 40.28 66.15 -12.13 40.43 65.64 -13.66 41.71 68.10 -13.93 41.83 69.28 -13.06 40.41 67.60-999.99-999.99-999.99 1 0 22.02-999 ?-999 ?-999 ? O2 EDO A 307 mILE.A 12 -13.90 42.69 67.23 -13.67 42.45 66.28 -15.99 43.94 67.67 -16.62 43.71 66.65 -14.44 43.98 67.65 -13.94 45.14 66.72 3 0 22.06-999 ?-999 ?-999 ? C2 IMD A 304 mPRO.A 13 -16.61 44.18 68.83 -16.01 44.26 69.62 -18.54 45.54 68.12 -17.91 46.62 68.12 -18.07 44.31 68.88 -18.37 44.42 70.37 3 0 25.29-999 ?-999 ?-999 ? O2 EDO A 307 mGLU.A 14 -19.67 45.36 67.44 -20.04 44.44 67.54 -20.65 47.70 67.34 -20.69 48.76 66.71 -20.30 46.41 66.63 -21.61 45.89 66.11 2 0 26.17-999 ?-999 ?-999 ? C2 IMD A 304 mASP.A 15 -20.95 47.58 68.63 -20.85 46.65 68.98 -20.35 49.84 69.47 -20.72 51.00 69.68 -21.38 48.70 69.46 -21.61 48.22 70.89 2 0 27.76-999 ?-999 ?-999 ? O1 EDO A 307 mPHE.A 16 -19.08 49.51 69.25 -18.93 48.54 69.06 -18.00 51.37 68.04 -17.91 50.84 66.93 -18.01 50.51 69.29 -16.64 49.84 69.44 3 0 24.35-999 ?-999 ?-999 ? O1 EDO A 307 mLEU.A 17 -18.04 52.70 68.24 -18.09 52.97 69.20 -16.73 54.44 67.07 -16.02 54.53 68.08 -18.00 53.66 67.12 -19.18 54.64 67.21 3 0 23.38-999 ?-999 ?-999 ? N3 IMD A 304 mVAL.A 18 -16.40 54.95 65.87 -16.96 54.60 65.12 -15.88 57.24 66.17 -16.72 57.84 65.50 -15.32 55.92 65.68 -14.93 56.06 64.17 3 0 20.53-999 ?-999 ?-999 ? N3 IMD A 304 mASP.A 19 -15.49 57.65 67.38 -14.84 57.05 67.83 -15.16 60.14 67.65 -15.63 61.28 67.72 -16.03 58.91 67.95 -16.26 58.75 69.46 2 0 22.71-999 ?-999 ?-999 ? N3 IMD A 304 mGLU^A 20 -13.90 59.89 67.33 -13.69 58.91 67.30 -11.81 60.33 66.25 -11.44 59.19 66.48 -12.93 60.94 67.06 -12.40 61.52 68.39 2 0 20.38-999 ?-999 ?-999 ? N3 IMD A 304 mLEU^A 21 -11.24 61.10 65.32 -11.58 62.04 65.31 -9.35 61.75 63.92 -9.86 62.72 63.37 -10.22 60.60 64.42 -10.86 59.88 63.22 3 0 16.93-999 ?-999 ?-999 ? N3 IMD A 304 mVAL^A 22 -8.04 61.63 64.14 -7.79 60.84 64.70 -5.96 61.83 62.87 -5.46 60.81 63.35 -7.07 62.58 63.60 -6.46 63.48 64.69 3 0 15.30-999 ?-999 ?-999 ? N3 IMD A 304 mCYH.A 23 -5.60 62.37 61.70 -6.15 63.16 61.45 -3.38 62.83 60.90 -3.46 63.89 60.26 -4.52 61.85 60.87 -4.96 61.69 59.43 2 0 12.22-999 ?-999 ?-999 ? N3 IMD A 304 mGLY.A 24 -2.34 62.50 61.65 -2.45 61.63 62.13 -0.07 62.87 60.84 -0.25 61.88 60.11 -1.16 63.34 61.76-999.99-999.99-999.99 1 0 11.90-999 ?-999 ?-999 ? N3 IMD A 304 mTHR.A 25 1.07 63.56 60.88 1.07 64.29 61.57 2.88 61.92 60.29 3.35 61.25 59.36 2.22 63.27 60.02 3.29 64.37 60.21 2 0 10.49-999 ?-999 ?-999 ? N3 IMD A 304 mTHR.A 26 2.93 61.55 61.58 2.48 62.19 62.20 2.65 59.25 62.59 3.04 58.08 62.69 3.59 60.31 62.01 4.67 60.64 63.05 2 0 8.35-999 ?-999 ?-999 ? N3 IMD A 304 mHIS^A 27 1.44 59.65 63.00 1.28 60.63 62.99 -0.95 59.10 63.02 -1.21 60.28 62.80 0.44 58.67 63.43 0.42 58.46 64.95 3 0 8.46-999 ?-999 ?-999 ? N3 IMD A 304 mSER^A 28 -1.83 58.10 62.92 -1.39 57.21 62.85 -3.78 57.84 64.30 -3.19 56.96 64.92 -3.27 58.27 62.92 -3.90 57.40 61.83 2 0 9.89-999 ?-999 ?-999 ? N3 IMD A 304 mVAL^A 29 -4.84 58.48 64.78 -5.23 59.16 64.15 -6.94 58.21 66.08 -7.57 59.07 65.46 -5.39 58.21 66.11 -4.78 59.16 67.18 3 0 13.15-999 ?-999 ?-999 ? N3 IMD A 304 mILE^A 30 -7.52 57.21 66.73 -6.88 56.55 67.11 -9.34 56.90 68.34 -8.69 56.17 69.05 -8.96 57.08 66.87 -9.46 55.88 66.02 3 0 15.87-999 ?-999 ?-999 ? N3 IMD A 304 mARG^A 31 -10.39 57.58 68.76 -10.66 58.31 68.12 -12.42 56.65 69.75 -13.15 57.07 68.88 -11.10 57.33 70.01 -11.43 58.64 70.72 2 0 18.55-999 ?-999 ?-999 ? O1 EDO A 307 mSER^A 32 -12.70 55.59 70.51 -11.91 55.24 71.02 -14.34 54.93 72.09 -13.67 54.18 72.80 -14.04 55.00 70.61 -14.07 53.57 70.03 2 0 20.66-999 ?-999 ?-999 ? O1 EDO A 307 mGLY.A 33 -15.36 55.68 72.54 -15.94 56.08 71.83 -14.38 56.41 74.75 -13.82 57.46 74.46 -15.59 55.91 73.96-999.99-999.99-999.99 1 0 22.31-999 ?-999 ?-999 ? O1 EDO A 307 mASN.A 34 -13.99 55.64 75.76 -14.60 54.86 75.90 -11.47 55.30 76.03 -10.39 55.48 76.62 -12.80 55.89 76.59 -13.11 55.35 78.00 2 0 19.96-999 ?-999 ?-999 ? O1 EDO A 307 mGLY^A 35 -11.52 54.63 74.88 -12.41 54.65 74.43 -9.74 54.65 73.19 -10.44 55.17 72.30 -10.37 53.92 74.35-999.99-999.99-999.99 1 0 16.85-999 ?-999 ?-999 ? O1 EDO A 307 mVAL^A 36 -8.42 54.69 73.17 -7.99 54.22 73.94 -6.65 54.40 71.49 -5.82 53.82 72.20 -7.68 55.35 72.11 -6.95 56.62 72.65 3 0 14.50-999 ?-999 ?-999 ? O1 EDO A 307 mGLY^A 37 -6.72 54.25 70.17 -7.50 54.71 69.75 -4.97 54.33 68.42 -5.42 55.42 67.96 -5.75 53.49 69.41-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? O1 EDO A 307 mLEU^A 38 -3.77 53.83 68.10 -3.63 52.92 68.50 -2.33 53.58 66.13 -2.34 52.33 66.26 -2.77 54.50 67.27 -1.53 54.85 68.10 3 0 10.96-999 ?-999 ?-999 ? O1 EDO A 307 mGLY^A 39 -2.03 54.20 64.99 -2.29 55.16 64.95 -0.29 54.40 63.26 -0.50 55.61 63.22 -1.36 53.50 63.89-999.99-999.99-999.99 1 0 7.75-999 ?-999 ?-999 ? N3 IMD A 304 mPRO^A 40 0.85 53.85 62.82 0.89 52.85 62.90 1.79 55.07 60.78 1.36 54.24 59.97 1.94 54.67 62.26 3.18 53.77 62.42 3 0 -4.94-999 ?-999 ?-999 ? N3 IMD A 304s mASN.A 41 2.16 56.32 60.48 2.42 56.84 61.29 3.66 57.12 58.70 4.55 57.00 59.52 2.22 56.89 59.12 1.52 58.26 59.10 2 0 4.20-999 ?-999 ?-999 ? N3 IMD A 304 mARG.A 42 3.88 57.45 57.43 3.09 57.32 56.83 5.05 59.42 56.57 3.95 59.86 56.23 5.19 57.95 56.97 5.72 57.17 55.76 2 0 -5.23-999 ?-999 ?-999 ? N3 IMD A 304s mPRO.A 43 6.15 60.18 56.58 6.94 59.77 57.03 6.07 61.46 54.42 5.61 62.42 53.79 6.15 61.53 55.96 7.50 62.12 56.41 3 0 8.93-999 ?-999 ?-999 ? C4 IMD A 304 mPHE.A 44 6.53 60.35 53.84 7.02 59.74 54.47 4.83 60.09 52.05 4.37 61.04 51.40 6.33 60.05 52.42 6.92 58.67 52.07 3 0 8.60-999 ?-999 ?-999 ? C4 IMD A 304 mGLU.A 45 4.08 59.08 52.50 4.59 58.45 53.08 1.81 60.20 52.29 2.10 61.06 53.13 2.65 58.91 52.18 2.07 57.82 53.08 2 0 7.30-999 ?-999 ?-999 ? C4 IMD A 304 mTHR.A 46 0.78 60.31 51.43 0.64 59.48 50.89 -1.49 61.41 51.88 -2.16 60.39 51.72 -0.05 61.52 51.30 -0.15 61.93 49.81 2 0 10.52-999 ?-999 ?-999 ? C4 IMD A 304 mARG.A 47 -1.95 62.48 52.52 -1.37 63.29 52.40 -4.46 62.24 52.55 -4.49 62.28 51.31 -3.17 62.48 53.33 -3.32 63.79 54.12 2 0 11.92-999 ?-999 ?-999 ? C4 IMD A 304 mMETA 48 -5.53 61.99 53.30 -5.34 62.03 54.28 -7.93 62.31 53.60 -8.63 61.61 54.35 -6.84 61.69 52.74 -7.05 60.18 52.67 2 0 13.91-999 ?-999 ?-999 ? C4 IMD A 304 mPRO.A 49 -8.08 63.64 53.50 -7.51 64.06 52.79 -10.46 63.94 54.26 -11.21 64.13 55.21 -9.00 64.39 54.37 -8.84 65.84 53.88 3 0 16.94-999 ?-999 ?-999 ? C4 IMD A 304 mMETA 50 -10.83 63.34 53.13 -10.07 63.13 52.52 -12.63 61.64 53.36 -13.77 61.43 53.77 -12.22 63.01 52.82 -12.45 63.09 51.30 2 0 18.89-999 ?-999 ?-999 ? C4 IMD A 304 mLEU.A 51 -11.70 60.69 53.35 -10.87 60.92 52.85 -12.11 59.66 55.54 -12.99 59.07 56.19 -11.92 59.41 54.04 -10.71 58.47 53.80 3 0 16.77-999 ?-999 ?-999 ? C4 IMD A 304 mTHR.A 52 -11.27 60.53 56.09 -10.65 60.95 55.42 -12.63 61.28 58.00 -13.16 60.74 58.97 -11.26 60.85 57.51 -10.20 61.95 57.77 2 0 16.63-999 ?-999 ?-999 ? N3 IMD A 304 mGLN.A 53 -13.22 62.25 57.31 -12.66 62.60 56.55 -15.61 61.63 57.65 -16.43 61.57 58.57 -14.55 62.75 57.63 -14.94 63.85 56.63 2 0 20.42-999 ?-999 ?-999 ? N3 IMD A 304 mASN.A 54 -15.59 60.75 56.64 -14.83 60.88 56.01 -16.59 58.65 57.61 -17.64 58.11 57.94 -16.60 59.69 56.50 -16.40 58.92 55.20 2 0 21.08-999 ?-999 ?-999 ? C4 IMD A 304 mLEU.A 55 -15.42 58.37 58.18 -14.64 58.93 57.91 -15.97 57.65 60.46 -16.44 56.78 61.19 -15.34 57.28 59.14 -13.88 56.82 59.31 3 0 19.29-999 ?-999 ?-999 ? N3 IMD A 304 mLEU.A 56 -16.03 58.95 60.75 -15.60 59.55 60.08 -18.11 58.93 62.03 -18.87 59.11 61.08 -16.70 59.42 61.97 -16.73 60.95 62.05 3 0 21.52-999 ?-999 ?-999 ? N3 IMD A 304 mGLY.A 57 -18.47 58.31 63.15 -17.75 58.27 63.84 -19.94 56.30 62.98 -20.83 55.63 63.48 -19.80 57.76 63.32-999.99-999.99-999.99 1 0 24.34-999 ?-999 ?-999 ? N3 IMD A 304 mLEU.A 58 -19.06 55.76 62.14 -18.31 56.37 61.86 -18.78 53.47 62.80 -18.00 53.84 63.66 -19.20 54.39 61.69 -18.34 54.11 60.44 3 0 23.02-999 ?-999 ?-999 ? N3 IMD A 304 mPRO~A 59 -19.28 52.24 62.78 -20.04 52.10 62.14 -17.23 51.10 63.49 -16.65 51.08 62.39 -18.72 51.21 63.64 -19.41 49.93 63.16 3 0 22.99-999 ?-999 ?-999 ? N3 IMD A 304 mLEU~A 60 -16.59 50.99 64.64 -17.17 51.09 65.45 -14.76 49.54 63.90 -13.70 49.53 63.26 -15.18 50.76 64.72 -14.82 50.57 66.19 3 0 19.99-999 ?-999 ?-999 ? N3 IMD A 304 mARG~A 61 -15.59 48.51 63.88 -16.43 48.63 64.41 -15.27 47.54 61.61 -14.53 46.90 60.87 -15.23 47.32 63.13 -16.12 46.15 63.50 2 0 20.25-999 ?-999 ?-999 ? C2 IMD A 304 mVAL~A 62 -16.13 48.45 61.16 -16.71 48.85 61.87 -14.93 49.61 59.35 -14.25 49.28 58.38 -16.20 48.81 59.74 -17.50 49.56 59.39 3 0 20.20-999 ?-999 ?-999 ? N3 IMD A 304 mALA~A 63 -14.61 50.63 60.12 -15.31 50.84 60.81 -12.09 50.51 60.04 -11.14 50.78 59.36 -13.38 51.39 59.97 -13.29 52.47 61.02 2 0 17.05-999 ?-999 ?-999 ? N3 IMD A 304 mALA~A 64 -12.10 49.45 60.87 -12.96 49.35 61.38 -10.68 47.80 59.69 -9.55 47.45 59.47 -10.98 48.53 61.00 -11.22 47.53 62.13 2 0 15.46-999 ?-999 ?-999 ? N3 IMD A 304 mGLY~A 65 -11.70 47.57 58.86 -12.59 47.78 59.24 -10.51 47.83 56.67 -9.92 47.29 55.73 -11.52 47.06 57.51-999.99-999.99-999.99 1 0 16.12-999 ?-999 ?-999 ? C4 IMD A 304 mCYH~A 66 -10.31 49.10 57.00 -10.92 49.43 57.72 -7.86 49.41 56.54 -7.00 49.74 55.74 -9.29 49.92 56.34 -9.35 51.37 56.81 2 0 13.07-999 ?-999 ?-999 ? C4 IMD A 304 mVAL~A 67 -7.62 48.62 57.59 -8.42 48.46 58.17 -5.78 47.22 56.69 -4.57 47.10 56.49 -6.30 48.06 57.87 -6.26 47.22 59.19 3 0 10.88-999 ?-999 ?-999 ? N1 IMD A 304 mLYS~A 68 -6.70 46.69 55.90 -7.64 46.91 56.14 -6.04 46.64 53.50 -5.63 46.04 52.49 -6.34 45.86 54.77 -7.45 44.87 54.51 2 0 11.85-999 ?-999 ?-999 ? C5 IMD A 304 mSER~A 69 -6.14 47.96 53.57 -6.36 48.32 54.48 -4.49 48.78 51.92 -3.55 48.77 52.73 -5.93 48.79 52.39 -6.35 50.22 52.67 2 0 10.87-999 ?-999 ?-999 ? C5 IMD A 304 mTRP.A 70 -4.30 48.82 50.60 -5.14 48.75 50.06 -2.49 50.38 49.95 -1.39 50.66 49.51 -2.94 48.94 50.03 -2.87 48.26 48.67 3 0 9.53-999 ?-999 ?-999 ? C5 IMD A 304 mASN~A 71 -3.36 51.29 50.37 -4.29 50.93 50.48 -2.64 52.71 52.13 -3.48 52.53 53.00 -3.02 52.67 50.65 -4.23 53.57 50.33 2 0 8.68-999 ?-999 ?-999 ? C4 IMD A 304 mTYR~A 72 -1.37 52.95 52.40 -0.80 53.18 51.61 -1.36 53.95 54.75 -1.42 53.67 55.95 -0.85 52.87 53.76 0.69 52.73 53.72 3 0 -5.06-999 ?-999 ?-999 ? C4 IMD A 304s mVAL~A 73 -1.75 55.13 54.29 -1.56 55.28 53.32 -3.78 55.57 55.67 -4.15 55.73 56.82 -2.39 56.09 55.20 -2.53 57.48 54.57 3 0 6.67-999 ?-999 ?-999 ? C4 IMD A 304 mGLU~A 74 -4.53 54.98 54.76 -4.14 54.99 53.84 -5.60 53.17 56.02 -6.33 53.02 57.00 -5.81 54.36 55.07 -6.49 53.94 53.78 2 0 9.41-999 ?-999 ?-999 ? C4 IMD A 304 mALA~A 75 -4.60 52.35 55.74 -4.08 52.60 54.92 -3.92 51.60 58.00 -4.34 50.95 58.94 -4.29 51.18 56.59 -3.20 50.35 55.98 2 0 7.92-999 ?-999 ?-999 ? C4 IMD A 304 mSER~A 76 -3.23 52.72 58.14 -3.00 53.16 57.27 -4.07 53.60 60.28 -4.12 53.33 61.46 -2.84 53.23 59.46 -1.90 54.44 59.32 2 0 6.50-999 ?-999 ?-999 ? N3 IMD A 304 mILE~A 77 -5.07 54.17 59.63 -4.84 54.38 58.68 -7.13 53.22 60.71 -7.68 53.19 61.81 -6.39 54.48 60.25 -7.22 55.28 59.23 3 0 10.22-999 ?-999 ?-999 ? N3 IMD A 304 mGLY~A 78 -7.13 52.20 59.86 -6.74 52.42 58.97 -6.99 50.29 61.42 -7.68 49.73 62.23 -7.63 50.88 60.19-999.99-999.99-999.99 1 0 11.54-999 ?-999 ?-999 ? N3 IMD A 304 mLEU~A 79 -5.66 50.39 61.54 -5.18 50.81 60.77 -5.32 50.76 63.98 -5.49 50.24 65.06 -4.99 49.90 62.75 -3.47 49.79 62.54 3 0 10.14-999 ?-999 ?-999 ? C2 IMD A 304 mALA~A 80 -5.40 52.08 63.82 -5.11 52.41 62.93 -7.28 52.49 65.44 -7.49 52.38 66.64 -5.89 52.93 64.91 -5.87 54.41 64.48 2 0 11.71-999 ?-999 ?-999 ? N3 IMD A 304 mALA~A 81 -8.19 52.13 64.53 -7.89 52.22 63.58 -9.44 50.32 65.63 -10.08 50.14 66.66 -9.51 51.66 64.89 -10.39 51.51 63.63 2 0 14.83-999 ?-999 ?-999 ? N3 IMD A 304 mILE~A 82 -8.64 49.39 65.12 -8.23 49.62 64.24 -7.95 48.40 67.29 -8.46 47.81 68.25 -8.41 48.13 65.86 -7.39 47.26 65.10 3 0 14.92-999 ?-999 ?-999 ? C2 IMD A 304 mASN~A 83 -7.01 49.34 67.44 -6.80 49.86 66.61 -7.28 50.35 69.68 -7.09 50.31 70.90 -6.38 49.56 68.74 -5.01 50.23 68.57 2 0 13.14-999 ?-999 ?-999 ? O1 EDO A 307 mALA~A 84 -8.27 51.05 69.13 -8.26 51.05 68.13 -10.13 50.75 70.70 -10.50 51.01 71.80 -9.28 51.75 69.94 -10.14 52.63 69.08 2 0 15.64-999 ?-999 ?-999 ? O1 EDO A 307 mTYR~A 85 -10.43 49.59 70.11 -10.17 49.53 69.14 -10.06 47.85 71.85 -10.19 47.99 73.05 -11.08 48.51 70.89 -11.67 47.44 70.00 3 0 17.45-999 ?-999 ?-999 ? O1 EDO A 307 mTYR~A 86 -9.07 47.13 71.32 -8.96 47.24 70.33 -7.41 46.96 73.25 -7.16 46.39 74.35 -8.22 46.26 72.15 -7.29 45.42 71.28 3 0 14.79-999 ?-999 ?-999 ? O2 EDO A 307 mASN~A 87 -7.04 48.21 72.97 -7.39 48.56 72.11 -6.96 49.99 74.71 -6.38 50.89 75.32 -6.18 48.99 73.87 -5.04 49.73 73.11 2 0 12.42-999 ?-999 ?-999 ? O2 EDO A 307 mASN~A 88 -8.28 49.83 74.72 -8.62 49.21 74.00 -8.74 49.91 77.04 -8.56 48.71 77.16 -9.16 50.47 75.68 -10.63 50.08 75.33 2 0 15.52-999 ?-999 ?-999 ? O2 EDO A 307 mPRO~A 89 -8.54 50.74 78.06 -8.75 51.70 77.86 -8.97 49.15 79.96 -8.45 48.15 80.45 -8.06 50.24 79.36 -8.00 51.50 80.24 3 0 15.06-999 ?-999 ?-999 ? O2 EDO A 307 mGLN~A 90 -10.29 49.32 79.92 -10.58 50.20 79.54 -11.18 47.00 79.54 -11.27 45.90 80.09 -11.20 48.28 80.39 -12.65 48.81 80.55 2 0 18.24-999 ?-999 ?-999 ? O2 EDO A 307 mVAL~A 91 -11.05 47.12 78.21 -10.96 48.06 77.88 -9.79 45.13 77.57 -9.81 43.91 77.68 -11.06 45.93 77.35 -11.15 46.30 75.84 3 0 17.58-999 ?-999 ?-999 ? O2 EDO A 307 mALA~A 92 -8.68 45.85 77.63 -8.82 46.83 77.52 -7.34 44.49 79.14 -6.88 43.36 79.18 -7.37 45.27 77.83 -6.31 46.37 77.83 2 0 14.20-999 ?-999 ?-999 ? O2 EDO A 307 mARG~A 93 -7.83 45.11 80.21 -8.11 46.05 80.03 -8.76 43.16 81.47 -8.38 42.16 82.09 -7.94 44.45 81.51 -8.52 45.42 82.54 2 0 16.07-999 ?-999 ?-999 ? O2 EDO A 307 mGLU~A 94 -9.87 43.17 80.74 -10.07 44.05 80.32 -9.99 40.85 79.82 -10.27 39.68 80.04 -10.71 41.98 80.57 -12.01 42.34 79.83 2 0 18.92-999 ?-999 ?-999 ? O2 EDO A 307 mHIS~A 95 -9.07 41.22 78.93 -9.00 42.21 78.83 -6.90 39.91 78.87 -6.03 39.29 78.25 -8.24 40.26 78.17 -7.95 40.81 76.76 3 0 16.84-999 ?-999 ?-999 ? O2 EDO A 307 mGLY.A 96 -6.72 40.32 80.13 -7.45 40.92 80.47 -4.32 40.78 80.83 -3.22 40.30 81.10 -5.57 39.92 80.94-999.99-999.99-999.99 1 0 15.66-999 ?-999 ?-999 ? O2 EDO A 307 mVAL.A 97 -4.49 42.04 80.45 -5.42 42.27 80.18 -3.34 43.73 81.76 -4.37 44.21 82.25 -3.39 43.00 80.42 -3.57 44.03 79.29 3 0 12.27-999 ?-999 ?-999 ? O2 EDO A 307 mILE.A 98 -2.14 43.82 82.35 -1.40 43.42 81.82 -1.19 45.78 83.54 -0.18 45.86 82.84 -1.97 44.46 83.66 -1.29 43.49 84.67 3 0 12.59-999 ?-999 ?-999 ? O2 EDO A 307 mPHE.A 99 -1.69 46.80 84.24 -2.51 46.56 84.76 -1.71 49.03 85.33 -2.77 48.72 85.87 -1.10 48.14 84.23 -1.26 48.81 82.85 3 0 11.87-999 ?-999 ?-999 ? O2 EDO A 307 mSER.A 100 -1.03 50.14 85.63 -0.20 50.25 85.09 -2.23 52.29 86.09 -2.04 52.67 84.93 -1.45 51.09 86.67 -0.23 51.61 87.44 2 0 14.34-999 ?-999 ?-999 ? O2 EDO A 307 mASP.A 101 -3.09 52.87 86.92 -3.22 52.39 87.78 -3.02 55.30 87.16 -3.46 55.91 88.14 -3.79 54.11 86.57 -5.23 54.08 87.10 2 0 16.45-999 ?-999 ?-999 ? O2 EDO A 307 mALA.A 102 -1.87 55.61 86.57 -1.65 55.02 85.79 -0.04 57.16 85.95 0.42 58.30 85.95 -1.02 56.71 87.03 -0.27 56.30 88.29 2 0 16.46-999 ?-999 ?-999 ? O2 EDO A 307 mASN.A 110 8.90 46.37 81.33 9.27 45.61 81.86 8.73 47.45 79.05 7.94 46.97 78.21 8.36 47.50 80.56 8.77 48.85 81.21 2 0 6.16-999 ?-999 ?-999 ? O2 EDO A 307 mASP~A 111 9.93 47.94 78.73 10.40 48.34 79.51 10.88 46.47 77.05 11.59 45.84 77.83 10.51 47.91 77.39 11.77 48.79 77.42 2 0 -3.73-999 ?-999 ?-999 ? O1 EDO A 311s mPRO~A 112 10.46 45.94 75.90 10.01 46.59 75.29 12.11 44.16 75.32 12.50 43.00 75.49 10.66 44.52 75.61 9.79 44.29 74.37 3 0 -5.45-999 ?-999 ?-999 ? O1 EDO A 311s mPHE~A 113 12.89 45.13 74.85 12.44 46.02 74.78 15.10 44.77 75.79 15.89 43.84 75.94 14.29 44.89 74.50 14.82 45.99 73.58 3 0 6.29-999 ?-999 ?-999 ? C1 EDO A 311 mILE~A 114 14.83 45.67 76.73 14.19 46.38 76.43 14.99 44.40 78.85 15.82 43.74 79.47 15.43 45.62 78.06 15.12 46.91 78.83 3 0 7.73-999 ?-999 ?-999 ? O1 EDO A 311 mMETA 115 13.71 44.11 78.82 13.15 44.78 78.34 13.91 41.62 79.08 14.02 40.72 79.89 13.18 42.90 79.46 11.74 42.67 79.04 2 0 9.16-999 ?-999 ?-999 ? O1 EDO A 311 mSER~A 116 14.35 41.52 77.82 14.29 42.37 77.29 16.39 40.23 77.07 16.88 39.38 76.34 14.87 40.26 77.29 14.11 39.86 76.01 2 0 11.04-999 ?-999 ?-999 ? O1 EDO A 311 mGLN.A 117 17.12 41.13 77.72 16.59 41.75 78.30 19.24 39.89 78.05 20.11 39.35 77.37 18.58 41.17 77.58 19.18 42.29 78.41 2 0 12.48-999 ?-999 ?-999 ? O1 EDO A 311 mASN.A 118 18.85 39.42 79.23 18.20 40.01 79.72 19.06 36.97 78.84 19.93 36.16 78.53 19.37 38.16 79.75 18.83 37.90 81.16 2 0 15.81-999 ?-999 ?-999 ? O1 EDO A 311 mGLU.A 119 17.83 36.91 78.36 17.27 37.71 78.59 18.04 35.60 76.23 18.24 34.47 75.79 17.34 35.78 77.58 15.87 35.96 77.32 2 0 16.06-999 ?-999 ?-999 ? O1 EDO A 311 mVAL.A 120 18.40 36.71 75.59 18.25 37.55 76.12 20.46 36.68 74.20 21.03 36.68 73.12 18.95 36.69 74.24 18.44 37.90 73.41 3 0 15.47-999 ?-999 ?-999 ? C1 EDO A 311 mLYS.A 121 21.11 36.67 75.37 20.52 36.66 76.17 23.13 35.48 74.70 22.73 34.35 74.97 22.56 36.67 75.45 23.03 36.58 76.93 2 0 17.90-999 ?-999 ?-999 ? C1 EDO A 311 mGLY.A 122 24.06 35.74 73.79 24.27 36.71 73.69 23.87 34.12 71.87 24.32 33.21 71.19 24.71 34.71 72.99-999.99-999.99-999.99 1 0 20.61-999 ?-999 ?-999 ? C1 EDO A 311 mLYS.A 123 22.68 34.65 71.65 22.50 35.47 72.20 21.64 34.92 69.45 22.15 36.03 69.41 21.73 34.07 70.71 20.36 33.93 71.36 2 0 19.27-999 ?-999 ?-999 ? C1 EDO A 311 mLYS^A 124 21.05 34.35 68.42 20.79 33.40 68.57 19.46 35.82 67.20 18.38 35.22 67.35 20.80 35.08 67.19 20.91 34.15 65.98 2 0 16.21-999 ?-999 ?-999 ? O2 EDO B 308 mVAL^A 125 19.53 37.13 67.02 20.45 37.44 66.79 18.11 38.83 65.90 19.02 39.44 65.32 18.36 38.00 67.17 18.53 38.97 68.37 3 0 15.07-999 ?-999 ?-999 ? C1 EDO A 311 mGLY^A 126 16.86 38.83 65.46 16.22 38.29 66.01 15.44 40.59 64.69 14.47 40.24 65.35 16.48 39.56 64.27-999.99-999.99-999.99 1 0 12.11-999 ?-999 ?-999 ? C5 IMD A 303 mVAL^A 127 15.64 41.84 64.28 16.50 41.95 63.77 14.29 43.60 63.24 15.12 44.02 62.46 14.72 42.95 64.55 15.38 44.04 65.42 3 0 9.46-999 ?-999 ?-999 ? N1 IMD A 303 mVAL^A 128 12.98 43.68 63.00 12.41 43.23 63.69 11.82 45.71 62.30 10.91 45.72 63.10 12.44 44.37 61.84 11.36 43.53 61.15 3 0 5.71-999 ?-999 ?-999 ? N1 IMD A 303 mGLY.A 129 12.35 46.82 61.78 13.09 46.65 61.13 13.02 48.98 62.71 14.11 48.51 63.06 11.92 48.15 62.13-999.99-999.99-999.99 1 0 3.94-999 ?-999 ?-999 ? CL CL A 301 mHIS.A 130 12.72 50.26 62.80 11.81 50.49 62.45 13.24 51.47 64.85 12.13 51.93 65.14 13.63 51.22 63.37 13.62 52.51 62.55 3 0 5.40-999 ?-999 ?-999 ? CL CL A 301 mPHE.A 131 14.14 51.10 65.75 14.93 50.64 65.36 15.18 52.13 67.69 16.33 51.65 67.64 13.97 51.34 67.19 13.83 50.01 67.92 3 0 5.12-999 ?-999 ?-999 ? O2 EDO A 311 mPRO.A 132 14.96 53.33 68.18 14.01 53.63 68.19 16.98 53.37 69.67 16.46 52.68 70.56 16.10 54.13 68.67 15.43 55.34 69.32 3 0 6.39-999 ?-999 ?-999 ? O2 EDO A 311 mHIS~A 133 18.31 53.48 69.50 18.52 53.93 68.63 19.47 51.51 70.56 20.20 51.03 71.39 19.35 53.00 70.44 19.13 53.55 71.85 3 0 8.49-999 ?-999 ?-999 ? O2 EDO A 311 mLEU~A 134 18.75 50.78 69.73 18.31 51.30 68.99 19.99 48.65 69.77 20.31 47.73 70.53 18.64 49.34 69.90 17.64 48.78 68.88 3 0 7.93-999 ?-999 ?-999 ? O2 EDO A 311 mGLU~A 135 20.80 49.15 68.84 20.38 49.88 68.31 23.01 48.75 69.86 23.78 47.85 70.14 22.15 48.69 68.60 22.76 49.54 67.48 2 0 11.69-999 ?-999 ?-999 ? O2 EDO A 311 mSER~A 136 22.87 49.82 70.62 22.24 50.51 70.26 23.14 48.97 72.95 23.94 48.59 73.78 23.59 49.97 71.86 23.39 51.40 72.35 2 0 12.57-999 ?-999 ?-999 ? O2 EDO A 311 mLEU~A 137 21.86 48.64 72.97 21.33 49.06 72.24 21.57 46.26 73.68 21.99 45.51 74.56 21.28 47.73 73.99 19.77 47.94 74.10 3 0 11.08-999 ?-999 ?-999 ? O2 EDO A 311 mLEU~A 138 21.44 45.89 72.42 21.29 46.65 71.78 22.80 44.05 71.37 23.23 42.93 71.58 21.51 44.50 72.03 20.32 44.17 71.10 3 0 12.26-999 ?-999 ?-999 ? C1 EDO A 311 mGLU~A 139 23.43 44.89 70.56 23.06 45.81 70.51 25.76 43.85 70.69 26.36 42.85 70.30 24.60 44.40 69.82 25.15 45.44 68.83 2 0 15.23-999 ?-999 ?-999 ? O2 EDO A 311 mPRO.A 140 26.06 44.45 71.84 25.49 45.25 72.05 26.90 42.55 73.29 27.86 41.85 73.53 27.14 43.95 72.71 27.19 44.98 73.84 3 0 17.67-999 ?-999 ?-999 ? O2 EDO A 311 mILE.A 141 25.64 42.15 73.45 24.97 42.79 73.08 24.73 39.77 73.22 24.53 38.67 73.69 25.27 40.89 74.11 24.24 41.15 75.23 3 0 17.29-999 ?-999 ?-999 ? C1 EDO A 311 mCYH.A 142 24.47 40.03 71.95 24.66 40.97 71.66 24.41 39.22 69.64 25.11 40.19 69.33 23.94 39.01 71.07 22.42 38.94 71.17 2 0 17.26-999 ?-999 ?-999 ? C1 EDO A 311 mASP^A 143 24.06 38.26 68.79 23.63 37.48 69.25 23.01 38.99 66.75 22.00 38.35 66.47 24.27 38.32 67.36 24.50 36.90 66.83 2 0 18.14-999 ?-999 ?-999 ? O2 EDO B 308 mLEU^A 144 23.11 40.30 66.56 24.03 40.65 66.72 21.98 41.45 64.69 23.01 41.86 64.14 21.97 41.14 66.17 22.01 42.46 66.94 3 0 15.60-999 ?-999 ?-999 ? CL CL A 301 mSER^A 145 20.81 41.26 64.05 20.16 40.71 64.57 19.29 42.69 62.72 18.21 42.25 63.15 20.53 41.81 62.72 20.30 40.71 61.72 2 0 12.79-999 ?-999 ?-999 ? CL CL A 301 mILE^A 146 19.45 43.93 62.23 20.40 44.11 61.97 18.06 45.01 60.61 18.97 45.10 59.79 18.38 44.92 62.09 18.77 46.29 62.66 3 0 9.17-999 ?-999 ?-999 ? CL CL A 301 mLEU^A 147 16.77 44.90 60.30 16.20 44.79 61.11 15.25 46.07 58.87 14.40 46.19 59.74 16.21 44.93 58.93 15.47 43.63 58.64 3 0 6.84-999 ?-999 ?-999 ? CL CL A 301 mGLU^A 148 15.39 46.94 57.86 16.17 46.73 57.27 14.20 48.30 56.17 14.99 47.92 55.31 14.49 48.08 57.65 15.14 49.36 58.19 2 0 -3.62-999 ?-999 ?-999 ? CL CL A 301s mTRP.A 149 13.09 48.96 55.85 12.50 49.14 56.63 13.86 50.21 53.90 14.24 50.01 52.76 12.78 49.37 54.46 11.47 50.18 54.37 3 0 4.37-999 ?-999 ?-999 ? CL CL A 301s mSER.A 150 14.33 51.17 54.69 13.91 51.20 55.60 16.48 51.99 55.29 16.51 52.76 56.25 15.37 52.09 54.28 14.84 53.54 54.21 2 0 6.23-999 ?-999 ?-999 ? CL CL A 301 mPRO.A 151 17.40 51.06 55.12 17.38 50.60 54.23 19.41 51.83 56.46 19.94 52.42 55.52 18.35 50.75 56.19 19.01 49.46 55.71 3 0 7.34-999 ?-999 ?-999 ? CL CL A 301 mGLU.A 152 19.74 52.01 57.73 19.15 51.54 58.38 22.12 52.00 57.93 22.04 50.83 57.59 20.88 52.82 58.14 20.80 53.20 59.62 2 0 9.87-999 ?-999 ?-999 ? CL CL A 301 mGLU.A 153 23.28 52.59 58.20 23.22 53.42 58.74 24.82 50.56 58.13 25.25 49.74 57.29 24.53 52.02 57.73 25.72 52.93 58.11 2 0 13.25-999 ?-999 ?-999 ? CL CL A 301 mGLY.A 154 24.65 50.20 59.39 24.36 50.93 60.01 23.77 47.78 59.47 23.88 46.60 59.82 24.89 48.79 59.75-999.99-999.99-999.99 1 0 13.50-999 ?-999 ?-999 ? CL CL A 301 mASP.A 155 22.69 48.22 58.83 22.81 49.10 58.38 21.17 46.85 57.41 21.77 47.23 56.40 21.46 47.46 58.78 20.30 48.37 59.16 2 0 10.26-999 ?-999 ?-999 ? CL CL A 301 mTYR^A 156 20.22 45.92 57.39 19.76 45.79 58.27 18.61 45.69 55.62 17.73 46.10 56.37 19.88 45.17 56.19 19.67 43.71 56.52 3 0 9.92-999 ?-999 ?-999 ? CL CL A 301 mPRO^A 157 18.47 45.64 54.30 19.29 45.38 53.80 16.22 44.80 53.94 16.59 43.68 54.28 17.18 45.94 53.68 17.56 46.13 52.21 3 0 8.49-999 ?-999 ?-999 ? CL CL A 301 mLEU.A 158 14.95 45.10 53.82 14.77 46.03 53.49 13.88 42.84 53.39 13.56 41.83 54.00 13.90 44.19 54.14 12.54 44.90 54.02 3 0 -6.24-999 ?-999 ?-999 ? C5 IMD A 303s mPRO.A 159 14.23 42.77 52.11 14.41 43.65 51.67 15.30 40.46 52.13 15.22 39.26 51.87 14.34 41.46 51.45 14.80 41.82 50.02 3 0 9.11-999 ?-999 ?-999 ? C4 IMD B 302 mALA~A 160 16.21 40.93 52.97 16.22 41.93 53.05 16.40 39.23 54.76 16.96 38.27 55.24 17.11 40.07 53.71 18.26 40.87 54.34 2 0 10.94-999 ?-999 ?-999 ? C5 IMD A 303 mSER~A 161 15.17 39.57 55.10 14.88 40.43 54.68 14.24 37.31 55.57 14.30 36.43 56.42 14.33 38.77 55.99 12.94 39.39 56.11 2 0 9.56-999 ?-999 ?-999 ? C5 IMD A 303 mGLU~A 162 14.13 37.06 54.27 14.09 37.88 53.69 15.30 34.88 54.08 15.22 33.65 54.21 14.06 35.71 53.74 13.86 35.73 52.21 2 0 8.90-999 ?-999 ?-999 ? O2 EDO B 308 mPHE~A 163 16.43 35.57 54.19 16.30 36.56 54.11 18.05 34.90 55.89 18.68 33.97 56.33 17.72 34.97 54.40 18.81 35.75 53.64 3 0 6.41-999 ?-999 ?-999 ? O2 EDO B 308 mILE~A 164 17.61 35.87 56.67 16.93 36.47 56.25 17.13 35.49 59.08 17.56 34.83 60.03 18.09 36.03 58.04 18.36 37.53 58.37 3 0 9.11-999 ?-999 ?-999 ? O2 EDO B 308 mLEU~A 165 15.83 35.81 58.95 15.58 36.28 58.10 14.76 33.99 60.33 14.53 33.69 61.50 14.89 35.48 60.01 13.50 36.10 59.79 3 0 11.35-999 ?-999 ?-999 ? O2 EDO B 308 mPRO~A 166 14.79 33.09 59.34 14.84 33.47 58.42 15.91 31.12 60.51 15.74 30.07 61.13 14.76 31.64 59.64 14.73 31.00 58.24 3 0 9.71-999 ?-999 ?-999 ? O2 EDO B 308 mGLU~A 167 17.03 31.85 60.58 17.02 32.66 59.99 18.02 32.06 62.89 18.85 31.75 63.74 18.15 31.50 61.46 19.47 32.03 60.89 2 0 9.96-999 ?-999 ?-999 ? O2 EDO B 308 mCYH~A 168 17.01 32.88 63.15 16.33 32.94 62.42 16.26 32.87 65.54 15.24 32.23 65.32 16.95 33.63 64.42 16.27 34.98 64.20 2 0 13.54-999 ?-999 ?-999 ? O2 EDO B 308 mASP.A 169 16.89 32.90 66.71 17.80 33.31 66.68 15.21 33.28 68.51 14.28 32.81 69.15 16.29 32.38 67.94 17.39 32.21 69.00 2 0 16.75-999 ?-999 ?-999 ? O2 EDO B 308 mTYR^A 170 15.37 34.59 68.34 16.21 34.83 67.85 14.18 36.61 67.76 15.14 37.07 67.14 14.40 35.57 68.84 14.89 36.26 70.10 3 0 15.00-999 ?-999 ?-999 ? C1 EDO A 311 mVAL^A 171 12.93 36.99 67.56 12.27 36.53 68.16 11.64 39.04 67.13 10.68 38.71 67.82 12.57 37.98 66.54 11.90 37.30 65.33 3 0 12.95-999 ?-999 ?-999 ? C5 IMD A 303 mTYR^A 172 11.94 40.30 66.86 12.84 40.40 66.42 10.67 42.14 65.88 11.52 42.44 65.04 11.07 41.43 67.17 11.81 42.45 68.06 3 0 9.82-999 ?-999 ?-999 ? C1 EDO A 311 mILE^A 173 9.39 42.45 65.75 8.82 42.24 66.54 8.06 44.28 64.91 7.13 44.21 65.71 8.88 43.05 64.54 7.98 42.06 63.75 3 0 7.41-999 ?-999 ?-999 ? C2 IMD A 303 mTHR^A 174 8.40 45.40 64.29 9.24 45.35 63.76 6.11 46.39 63.98 5.77 45.69 63.01 7.59 46.58 64.38 8.18 47.71 63.55 2 0 -5.69-999 ?-999 ?-999 ? C2 IMD A 303s mCYH~A 175 5.24 47.06 64.72 5.66 47.61 65.44 3.47 47.67 63.13 2.39 47.45 62.58 3.80 46.97 64.47 3.03 47.62 65.63 2 0 6.94-999 ?-999 ?-999 ? C2 IMD A 303 mALA~A 176 4.41 48.46 62.58 5.19 48.64 63.18 4.07 47.89 60.18 3.56 48.16 59.10 4.27 49.00 61.21 5.48 49.86 60.81 2 0 -4.14-999 ?-999 ?-999 ? C2 IMD A 304s mSER~A 177 4.50 46.67 60.49 4.95 46.60 61.39 2.87 45.14 59.41 2.53 44.53 58.41 4.33 45.54 59.60 5.12 44.34 60.09 2 0 -3.55-999 ?-999 ?-999 ? N3 IMD A 303s mVAL~A 178 2.01 45.46 60.36 2.43 45.85 61.17 0.08 46.15 59.09 -0.64 45.69 58.18 0.57 45.26 60.20 -0.20 45.62 61.52 3 0 7.19-999 ?-999 ?-999 ? N3 IMD A 303 mVAL~A 179 0.49 47.41 59.15 1.11 47.61 59.90 0.51 48.09 56.76 -0.24 48.19 55.80 0.04 48.40 58.18 0.52 49.81 58.57 3 0 5.00-999 ?-999 ?-999 ? N1 IMD A 304 mASP~A 180 1.77 47.70 56.60 2.32 47.58 57.43 2.04 46.03 54.72 2.34 45.74 53.57 2.22 47.47 55.24 3.63 48.05 55.01 2 0 4.54-999 ?-999 ?-999 ? N1 IMD A 304s mLYS.A 181 1.47 45.16 55.55 1.31 45.54 56.46 2.34 42.87 54.95 2.24 41.83 54.32 1.13 43.78 55.16 0.17 43.74 53.96 2 0 7.30-999 ?-999 ?-999 ? N3 IMD A 303 mTHR~A 182 3.47 43.24 55.53 3.43 44.16 55.93 4.55 41.33 56.66 5.24 40.30 56.62 4.65 42.36 55.55 5.96 43.17 55.73 2 0 -5.49-999 ?-999 ?-999 ? C4 IMD A 303s mLEU~A 183 3.68 41.59 57.63 3.07 42.36 57.46 3.43 39.28 58.59 4.16 38.49 59.15 3.64 40.78 58.85 2.61 41.31 59.86 3 0 6.95-999 ?-999 ?-999 ? N3 IMD A 303 mPRO~A 184 2.43 38.87 57.81 1.91 39.59 57.36 3.44 36.68 57.17 3.78 35.64 57.72 2.20 37.42 57.68 1.01 37.33 56.73 3 0 10.53-999 ?-999 ?-999 ? N3 IMD A 303 mARG~A 185 4.17 37.22 56.19 3.85 38.11 55.86 6.45 36.51 56.74 7.11 35.50 56.96 5.34 36.51 55.68 5.85 37.12 54.37 2 0 10.20-999 ?-999 ?-999 ? C4 IMD A 303 mLEU~A 186 6.61 37.63 57.44 6.02 38.38 57.17 7.35 36.68 59.58 8.29 36.07 60.07 7.60 37.72 58.50 7.60 39.10 59.13 3 0 8.58-999 ?-999 ?-999 ? C4 IMD A 303 mLEU~A 187 6.10 36.52 59.95 5.47 37.18 59.54 6.06 34.07 60.44 6.55 33.27 61.23 5.70 35.47 60.90 4.20 35.57 61.25 3 0 11.62-999 ?-999 ?-999 ? C4 IMD A 303 mGLU~A 188 5.81 33.76 59.17 5.36 34.49 58.65 7.69 32.25 58.57 8.19 31.18 58.92 6.17 32.45 58.61 5.57 32.28 57.21 2 0 13.95-999 ?-999 ?-999 ? C4 IMD A 303 mLEU~A 189 8.44 33.28 58.20 7.94 34.10 57.93 10.45 32.93 59.62 11.48 32.28 59.76 9.89 33.18 58.21 10.50 34.47 57.65 3 0 12.68-999 ?-999 ?-999 ? O2 EDO B 308 mSER~A 190 9.78 33.49 60.62 8.93 33.92 60.35 9.67 32.32 62.83 9.93 32.23 64.02 10.27 33.46 62.00 9.94 34.80 62.67 2 0 13.74-999 ?-999 ?-999 ? C4 IMD A 303 mARG.A 191 8.84 31.47 62.23 8.86 31.50 61.23 8.76 29.62 63.97 8.20 29.20 64.98 7.99 30.57 63.02 7.03 29.77 62.14 2 0 16.61-999 ?-999 ?-999 ? O2 EDO B 308 mASN.A 192 10.02 29.33 63.66 10.34 29.74 62.80 11.74 29.22 65.51 12.52 28.59 66.21 10.84 28.48 64.51 11.70 27.55 63.64 2 0 15.80-999 ?-999 ?-999 ? O2 EDO B 308 mALA.A 193 11.64 30.55 65.60 11.16 30.98 64.83 11.63 30.75 68.07 10.49 30.33 68.10 12.20 31.28 66.74 11.88 32.76 66.61 2 0 16.98-999 ?-999 ?-999 ? O2 EDO B 308 mARG.A 194 12.39 30.83 69.16 13.34 31.08 68.99 10.71 31.57 70.82 9.73 31.25 71.48 11.82 30.55 70.49 12.89 30.58 71.60 2 0 19.10-999 ?-999 ?-999 ? C1 EDO A 311 mARG^A 195 10.87 32.80 70.36 11.73 32.96 69.88 9.87 34.92 69.52 10.96 35.42 69.14 9.86 33.82 70.57 10.07 34.46 71.93 2 0 15.53-999 ?-999 ?-999 ? O2 EDO A 307 mILE^A 196 8.66 35.32 69.11 7.92 34.76 69.49 7.53 37.47 68.95 6.48 37.12 69.51 8.40 36.44 68.21 7.67 36.00 66.92 3 0 13.76-999 ?-999 ?-999 ? O2 EDO A 307 mTHR^A 197 7.98 38.72 68.94 8.82 38.82 68.41 6.98 40.91 68.63 7.81 41.24 67.78 7.34 39.84 69.63 8.33 40.44 70.65 2 0 10.00-999 ?-999 ?-999 ? O2 EDO A 307 mLEU^A 198 5.75 41.42 68.70 5.16 40.90 69.32 5.40 43.80 68.85 4.98 43.72 70.00 5.29 42.61 67.95 3.86 42.44 67.48 3 0 8.56-999 ?-999 ?-999 ? C1 EDO A 307 mVAL^A 199 6.05 44.87 68.39 6.22 44.85 67.40 6.10 47.31 68.66 6.30 47.56 67.46 6.45 45.98 69.25 8.03 46.03 69.46 3 0 5.03-999 ?-999 ?-999 ? C1 EDO A 307 mGLY.A 200 5.65 48.22 69.51 5.45 47.87 70.43 4.08 50.07 69.58 3.24 49.28 69.99 5.46 49.60 69.14-999.99-999.99-999.99 1 0 -3.75-999 ?-999 ?-999 ? O1 EDO A 307s mPRO.A 201 3.86 51.37 69.50 4.63 51.88 69.12 1.34 51.50 69.23 0.26 51.54 69.84 2.61 51.99 69.94 2.85 53.47 69.62 3 0 4.52-999 ?-999 ?-999 ? O1 EDO A 307 mGLY.A 202 1.49 51.05 67.99 2.42 51.13 67.64 0.19 48.99 67.29 -0.53 48.40 66.49 0.42 50.50 67.18-999.99-999.99-999.99 1 0 7.87-999 ?-999 ?-999 ? O1 EDO A 307 mTHR.A 203 0.76 48.38 68.32 1.34 48.97 68.88 -0.80 46.79 69.29 -1.03 47.42 70.34 0.55 46.97 68.59 1.64 46.45 69.51 2 0 7.73-999 ?-999 ?-999 ? C1 EDO A 307 mPRO.A 204 -1.67 45.98 68.71 -1.41 45.67 67.79 -2.66 44.61 70.51 -1.92 43.65 70.34 -2.91 45.59 69.38 -3.76 44.96 68.25 3 0 10.78-999 ?-999 ?-999 ? C1 EDO A 307 mLEU.A 205 -3.28 44.86 71.65 -3.88 45.66 71.62 -4.18 42.96 72.84 -5.02 42.86 73.76 -3.11 44.05 72.83 -3.15 44.96 74.07 3 0 10.41-999 ?-999 ?-999 ? O2 EDO A 307 mALA~A 206 -4.10 42.14 71.80 -3.22 42.20 71.33 -4.60 39.81 71.46 -3.90 39.32 70.55 -5.14 41.24 71.35 -5.47 41.54 69.91 2 0 13.79-999 ?-999 ?-999 ? O2 EDO A 307 mPRO~A 207 -4.88 39.16 72.59 -5.43 39.68 73.24 -4.74 36.80 71.72 -4.09 35.78 71.65 -4.41 37.79 72.83 -5.12 37.39 74.12 3 0 15.05-999 ?-999 ?-999 ? O2 EDO A 307 mVAL~A 208 -5.74 37.08 70.89 -6.26 37.90 71.12 -4.80 36.11 68.82 -4.56 35.07 68.19 -6.03 36.24 69.73 -7.29 36.75 68.94 3 0 17.90-999 ?-999 ?-999 ? O2 EDO A 307 mLEU~A 209 -3.97 37.15 68.78 -4.30 37.94 69.29 -1.76 35.95 68.48 -0.96 35.48 67.68 -2.70 37.09 68.05 -2.00 38.46 68.10 3 0 15.83-999 ?-999 ?-999 ? O2 EDO A 307 mPHE~A 210 -1.88 35.47 69.72 -2.59 35.92 70.27 -1.44 33.03 69.57 -0.70 32.06 69.65 -1.05 34.37 70.21 -1.16 34.23 71.73 3 0 16.36-999 ?-999 ?-999 ? O2 EDO A 307 mGLU~A 211 -2.61 33.02 68.94 -3.12 33.87 69.07 -2.72 32.04 66.69 -2.99 31.16 65.88 -3.12 31.90 68.16 -4.65 31.81 68.35 2 0 20.00-999 ?-999 ?-999 ? O2 EDO A 307 mHIS~A 212 -2.05 33.15 66.36 -1.80 33.72 67.14 -0.22 33.76 64.80 0.17 34.64 64.03 -1.71 33.48 64.98 -2.56 34.67 64.49 3 0 17.42-999 ?-999 ?-999 ? N3 IMD A 303 mGLY.A 213 0.62 33.02 65.53 0.18 32.50 66.26 2.93 33.99 65.98 4.11 34.10 65.64 2.05 32.99 65.25-999.99-999.99-999.99 1 0 16.35-999 ?-999 ?-999 ? N3 IMD A 303 mLEU.A 214 2.36 34.69 66.96 1.37 34.55 67.01 3.08 35.03 69.30 2.12 34.40 69.73 3.08 35.57 67.86 2.44 36.96 67.85 3 0 14.84-999 ?-999 ?-999 ? O2 EDO A 307 mGLN.A 215 4.16 35.28 70.05 4.90 35.76 69.57 4.34 36.05 72.44 4.29 35.84 73.65 4.24 34.88 71.46 5.38 33.90 71.69 2 0 13.96-999 ?-999 ?-999 ? O2 EDO A 307 mGLU^A 216 4.47 37.28 71.94 4.56 37.32 70.95 4.06 39.70 72.08 4.33 39.90 70.90 4.49 38.44 72.82 5.88 38.65 73.47 2 0 10.19-999 ?-999 ?-999 ? O2 EDO A 307 mLEU^A 217 3.39 40.58 72.81 3.26 40.30 73.76 3.32 42.93 73.20 2.95 42.94 74.37 2.91 41.82 72.26 1.39 41.79 72.12 3 0 7.69-999 ?-999 ?-999 ? O2 EDO A 307 mSER^A 218 4.11 43.85 72.68 4.31 43.72 71.71 4.13 46.25 72.89 4.64 46.73 71.90 4.62 44.96 73.49 6.15 44.94 73.56 2 0 -3.93-999 ?-999 ?-999 ? O2 EDO A 307s mGLY^A 219 3.11 46.82 73.51 2.79 46.33 74.32 2.46 49.15 74.05 3.36 49.36 74.84 2.53 48.05 73.02-999.99-999.99-999.99 1 0 -4.10-999 ?-999 ?-999 ? O2 EDO A 307s mPHE^A 220 1.32 49.82 74.06 0.57 49.34 73.61 -0.26 51.34 75.09 -1.18 51.09 74.33 1.20 51.14 74.65 1.60 52.20 73.63 3 0 5.34-999 ?-999 ?-999 ? O1 EDO A 307 mMETA 221 -0.45 51.77 76.33 0.38 51.80 76.88 -1.83 53.68 76.92 -1.05 54.27 77.64 -1.78 52.16 76.83 -1.98 51.53 78.21 2 0 9.05-999 ?-999 ?-999 ? O1 EDO A 307 mVAL^A 222 -2.71 54.32 76.18 -3.18 53.76 75.49 -3.68 56.00 77.73 -4.75 55.46 77.96 -2.94 55.76 76.39 -3.75 56.38 75.22 3 0 10.95-999 ?-999 ?-999 ? O1 EDO A 307 mLYS.A 223 -3.11 56.81 78.61 -2.20 57.13 78.33 -4.37 58.63 79.81 -5.24 58.98 80.62 -3.78 57.19 79.86 -2.82 57.04 81.05 2 0 13.79-999 ?-999 ?-999 ? O1 EDO A 307 mASP~A 224 -3.89 59.43 78.86 -3.19 59.00 78.29 -4.83 60.92 77.24 -4.06 61.20 76.32 -4.33 60.81 78.68 -3.15 61.75 78.94 2 0 15.61-999 ?-999 ?-999 ? O1 EDO A 307 mASN~A 225 -6.13 60.65 77.06 -6.61 60.43 77.91 -6.66 62.04 75.06 -6.19 62.10 73.93 -6.80 60.69 75.76 -8.30 60.36 75.90 2 0 16.50-999 ?-999 ?-999 ? O1 EDO A 307 mALA~A 226 -7.07 63.10 75.75 -7.43 62.89 76.65 -5.55 64.79 74.77 -5.33 65.35 73.69 -6.98 64.46 75.21 -7.49 65.49 76.25 2 0 19.02-999 ?-999 ?-999 ? O1 EDO A 307 mARG~A 227 -4.57 64.36 75.57 -4.89 63.83 76.35 -2.63 63.90 74.13 -1.89 64.46 73.32 -3.18 64.67 75.30 -2.32 64.40 76.53 2 0 16.81-999 ?-999 ?-999 ? O1 EDO A 307 mALA~A 228 -2.97 62.62 74.03 -3.51 62.29 74.80 -2.98 62.44 71.57 -2.22 62.41 70.62 -2.60 61.79 72.89 -3.24 60.41 73.02 2 0 13.93-999 ?-999 ?-999 ? O1 EDO A 307 mPHE~A 229 -4.17 63.03 71.50 -4.70 62.94 72.35 -3.85 65.02 70.04 -3.54 65.33 68.90 -4.63 63.74 70.30 -6.12 64.04 70.38 3 0 16.87-999 ?-999 ?-999 ? O1 EDO A 307 mARG~A 230 -3.53 65.76 71.10 -3.90 65.43 71.97 -1.40 66.60 70.30 -1.01 67.23 69.33 -2.70 66.96 70.97 -2.47 67.63 72.32 2 0 18.37-999 ?-999 ?-999 ? O1 EDO A 307 mILE~A 231 -0.75 65.55 70.78 -1.21 65.08 71.53 0.44 64.71 68.78 1.23 65.16 67.95 0.54 65.14 70.25 1.15 63.98 71.12 3 0 15.44-999 ?-999 ?-999 ? O1 EDO A 307 mVAL~A 232 -0.53 63.85 68.47 -1.13 63.61 69.23 -0.98 64.40 66.09 -0.53 64.35 64.94 -0.67 63.30 67.11 -1.80 62.21 67.01 3 0 14.39-999 ?-999 ?-999 ? N3 IMD A 304 mALA~A 233 -1.71 65.41 66.55 -1.97 65.33 67.51 -0.99 67.56 65.50 -1.19 68.53 64.77 -2.11 66.54 65.71 -3.34 67.23 66.31 2 0 16.54-999 ?-999 ?-999 ? N3 IMD A 304 mGLY.A 234 0.14 67.38 66.17 0.14 66.57 66.76 1.19 69.53 66.93 2.05 70.41 66.83 1.28 68.28 66.06-999.99-999.99-999.99 1 0 17.41-999 ?-999 ?-999 ? N3 IMD A 304 mALA.A 235 0.16 69.59 67.78 -0.47 68.82 67.69 0.85 70.53 70.02 0.91 71.44 70.83 -0.03 70.67 68.75 -1.50 70.78 69.15 2 0 20.99-999 ?-999 ?-999 ? N3 IMD A 304 mGLU.A 236 1.48 69.37 70.19 1.13 68.62 69.63 3.76 68.56 70.40 3.59 67.51 69.75 2.60 69.21 71.13 2.23 68.36 72.35 2 0 18.68-999 ?-999 ?-999 ? O1 EDO A 307 mLYS.A 237 4.94 69.18 70.52 4.92 69.96 71.14 6.89 67.63 70.58 8.11 67.68 70.78 6.14 68.75 69.81 7.05 69.96 69.58 2 0 18.04-999 ?-999 ?-999 ? O1 EDO A 307 mVAL.A 238 6.12 66.61 70.96 5.25 66.57 70.47 6.25 64.22 71.46 5.47 64.03 70.53 6.49 65.63 71.99 5.67 65.89 73.29 3 0 14.73-999 ?-999 ?-999 ? O1 EDO A 307 mLYS~A 239 6.94 63.23 72.01 7.59 63.53 72.72 5.45 61.34 72.24 5.05 61.81 73.32 6.74 61.85 71.62 7.92 60.98 72.05 2 0 10.98-999 ?-999 ?-999 ? O1 EDO A 307 mILE~A 240 4.80 60.40 71.58 5.28 60.07 70.76 3.56 59.24 73.41 2.56 59.19 74.12 3.50 59.89 72.03 2.94 58.88 71.00 3 0 9.36-999 ?-999 ?-999 ? O1 EDO A 307 mTYR~A 241 4.74 58.75 73.79 5.48 58.92 73.14 4.58 58.88 76.29 4.24 58.32 77.32 4.91 58.05 75.06 6.33 57.47 75.17 3 0 -7.63-999 ?-999 ?-999 ? O1 EDO A 307s mSER~A 242 4.65 60.20 76.16 5.02 60.49 75.28 2.78 60.96 77.65 2.41 61.31 78.78 4.23 61.12 77.22 4.45 62.56 76.77 2 0 11.35-999 ?-999 ?-999 ? O1 EDO A 307 mALA.A 243 1.95 60.48 76.72 2.40 60.22 75.87 0.07 59.00 77.49 -1.13 58.73 77.57 0.50 60.36 76.94 -0.25 60.65 75.64 2 0 11.81-999 ?-999 ?-999 ? O1 EDO A 307 mGLY^A 244 1.03 58.15 77.86 1.96 58.45 77.69 1.85 56.03 78.96 2.88 56.53 79.36 0.69 56.87 78.48-999.99-999.99-999.99 1 0 9.97-999 ?-999 ?-999 ? O1 EDO A 307 mGLN^A 245 1.67 54.72 78.88 0.88 54.47 78.31 2.74 52.55 78.59 1.81 52.12 77.93 2.52 53.73 79.53 1.77 53.27 80.79 2 0 8.06-999 ?-999 ?-999 ? O2 EDO A 307 mLYS^A 246 3.96 52.03 78.53 4.65 52.55 79.03 3.63 49.62 78.51 3.64 49.57 79.75 4.24 50.81 77.78 5.75 50.60 77.62 2 0 4.33-999 ?-999 ?-999 ? O2 EDO A 307s mVAL^A 247 3.12 48.65 77.75 3.16 48.84 76.77 2.91 46.20 77.43 2.87 46.27 76.20 2.57 47.42 78.31 1.02 47.52 78.47 3 0 5.07-999 ?-999 ?-999 ? O2 EDO A 307 mTHR^A 248 3.20 45.08 78.07 3.12 45.16 79.06 2.74 42.69 77.82 2.56 42.49 79.03 3.61 43.87 77.37 5.10 43.59 77.67 2 0 5.70-999 ?-999 ?-999 ? O2 EDO A 307 mILE^A 249 2.16 41.93 76.89 2.18 42.32 75.97 2.29 39.51 76.55 2.71 39.63 75.40 1.56 40.65 77.24 0.03 40.59 76.98 3 0 9.24-999 ?-999 ?-999 ? O2 EDO A 307 mLYS^A 250 2.49 38.43 77.30 2.21 38.54 78.25 2.02 36.10 76.66 1.06 36.04 77.43 3.07 37.21 76.78 4.20 36.72 77.68 2 0 11.67-999 ?-999 ?-999 ? O2 EDO A 307 mLYS.A 251 2.24 35.22 75.69 3.03 35.44 75.12 1.57 33.08 76.68 2.68 32.85 77.19 1.41 34.04 75.49 1.80 33.36 74.18 2 0 15.04-999 ?-999 ?-999 ? O2 EDO A 307 mLEU.B -4 9.21 24.50 51.79 8.78 23.68 51.41 11.38 25.66 52.18 12.11 25.40 53.14 9.86 25.72 52.36 9.49 25.90 53.84 3 0 11.17-999 ?-999 ?-999 ? C2 EDO B 308 mTYR~B -3 11.84 25.89 50.94 11.12 26.12 50.28 13.95 27.21 50.52 14.36 27.75 49.48 13.27 25.82 50.58 13.52 24.97 49.31 3 0 7.85-999 ?-999 ?-999 ? C2 EDO B 308 mPHE~B -2 14.00 27.76 51.72 13.21 27.51 52.29 16.48 28.13 51.77 17.36 28.94 51.48 15.06 28.63 52.19 14.91 28.72 53.73 3 0 -5.35-999 ?-999 ?-999 ? O2 EDO B 308s mGLN~B -1 16.67 26.80 51.75 15.85 26.28 51.99 18.51 26.50 50.00 19.73 26.47 49.80 17.97 26.18 51.40 17.89 24.65 51.56 2 0 -4.08-999 ?-999 ?-999 ? C2 EDO B 308s mGLY~B 0 17.63 26.81 49.04 16.69 26.92 49.36 18.03 28.39 47.10 18.11 28.60 45.88 18.04 26.97 47.65-999.99-999.99-999.99 1 0 3.85-999 ?-999 ?-999 ? O1 EDO B 308 mMETB 1 17.95 29.37 47.98 18.05 29.08 48.93 18.89 31.43 46.82 18.66 32.24 45.92 17.73 30.74 47.54 17.31 31.58 48.73 2 0 -4.08-999 ?-999 ?-999 ? C2 EDO B 308s mTRP~B 2 20.14 31.14 47.21 20.19 30.57 48.04 21.53 30.87 45.15 22.38 31.27 44.37 21.29 31.65 46.44 22.60 31.63 47.25 3 0 -3.79-999 ?-999 ?-999 ? O1 EDO B 308s mGLU~B 3 20.85 29.73 44.95 20.15 29.55 45.64 21.04 29.54 42.47 21.89 29.32 41.62 21.11 28.85 43.81 20.21 27.61 43.81 2 0 4.82-999 ?-999 ?-999 ? O1 EDO B 308 mILE~B 4 20.06 30.41 42.28 19.46 30.54 43.07 21.06 32.05 40.75 21.48 32.23 39.62 19.92 31.10 41.00 18.52 31.81 40.89 3 0 8.17-999 ?-999 ?-999 ? O1 EDO B 308 mTYR~B 5 21.58 32.66 41.81 21.11 32.45 42.68 23.98 32.80 41.37 24.76 33.22 40.52 22.71 33.56 41.72 22.88 34.34 43.04 3 0 8.62-999 ?-999 ?-999 ? O1 EDO B 308 mASP~B 6 24.20 31.71 42.07 23.48 31.47 42.72 25.46 30.31 40.49 26.51 30.23 39.88 25.42 30.94 41.87 25.58 29.95 43.00 2 0 8.20-999 ?-999 ?-999 ? O1 EDO B 308 mALA~B 7 24.29 29.94 39.97 23.52 30.04 40.61 24.59 30.46 37.56 25.27 30.12 36.59 24.15 29.43 38.59 22.69 29.00 38.31 2 0 10.43-999 ?-999 ?-999 ? O1 EDO B 308 mMETB 8 24.24 31.73 37.77 23.64 31.87 38.56 26.23 33.02 36.98 26.92 33.11 35.96 24.71 32.80 36.90 23.99 34.11 37.19 2 0 12.89-999 ?-999 ?-999 ? O1 EDO B 308 mILE~B 9 26.74 33.09 38.20 26.06 32.97 38.93 29.02 32.17 37.90 30.09 32.39 37.35 28.17 33.32 38.44 28.45 33.51 39.95 3 0 13.11-999 ?-999 ?-999 ? O1 EDO B 308 mASN~B 10 28.56 30.95 38.09 27.62 30.91 38.43 29.57 29.55 36.30 30.40 28.77 35.91 29.38 29.78 37.81 28.85 28.53 38.56 2 0 11.79-999 ?-999 ?-999 ? O2 EDO B 309 mGLY~B 11 28.83 30.27 35.47 28.20 30.90 35.92 29.84 31.13 33.32 30.03 31.05 32.12 28.93 30.14 34.01-999.99-999.99-999.99 1 0 10.50-999 ?-999 ?-999 ? O2 EDO B 309 mILE~B 12 30.43 32.05 34.08 30.17 32.00 35.05 32.80 32.45 33.55 33.34 32.16 34.62 31.38 33.03 33.55 31.34 34.33 34.38 3 0 8.64-999 ?-999 ?-999 ? O2 EDO B 309 mPRO~B 13 33.40 32.31 32.36 32.84 32.56 31.58 35.76 32.88 32.79 35.53 34.09 32.71 34.78 31.84 32.26 34.98 31.64 30.75 3 0 4.82-999 ?-999 ?-999 ? O2 EDO B 309 mGLU~B 14 36.84 32.35 33.32 36.84 31.35 33.24 38.52 34.22 33.14 38.94 35.23 33.69 37.93 33.09 33.96 39.06 32.09 34.28 2 0 4.54-999 ?-999 ?-999 ? O2 EDO B 309 mASP~B 15 38.60 34.02 31.83 38.12 33.21 31.50 38.69 36.32 30.80 39.37 37.27 30.42 39.33 34.94 30.98 39.66 34.28 29.61 2 0 -5.11-999 ?-999 ?-999 ? O2 EDO B 309s mPHE~B 16 37.40 36.45 31.11 36.93 35.62 31.39 37.13 38.59 32.22 36.95 38.18 33.36 36.75 37.74 31.02 35.24 37.57 30.95 3 0 8.21-999 ?-999 ?-999 ? O2 EDO B 309 mLEU~B 17 37.63 39.80 31.97 37.70 40.02 30.99 37.15 41.92 33.08 36.48 42.24 32.10 38.05 40.70 33.03 39.48 41.18 32.80 3 0 11.10-999 ?-999 ?-999 ? O2 EDO B 309 mVAL~B 18 37.19 42.61 34.22 37.67 42.14 34.96 37.50 44.97 33.72 38.43 45.51 34.37 36.57 43.93 34.35 36.31 44.26 35.83 3 0 10.37-999 ?-999 ?-999 ? O2 EDO B 306 mASP~B 19 37.26 45.27 32.45 36.47 44.80 32.05 37.70 47.68 31.98 38.56 48.54 32.03 38.10 46.21 31.71 38.03 45.92 30.21 2 0 7.42-999 ?-999 ?-999 ? O2 EDO B 306 mGLU^B 20 36.41 47.95 32.11 35.81 47.18 31.88 34.74 49.04 33.49 34.00 48.08 33.38 35.92 49.24 32.56 35.52 50.13 31.38 2 0 -5.74-999 ?-999 ?-999 ? O2 EDO B 306s mLEU^B 21 34.63 49.93 34.47 35.39 50.58 34.51 33.19 51.40 35.78 34.04 52.13 36.24 33.52 49.97 35.41 33.86 49.16 36.68 3 0 8.13-999 ?-999 ?-999 ? C2 EDO B 306 mVAL^B 22 31.93 51.81 35.59 31.34 51.14 35.14 30.11 52.96 36.71 29.27 52.22 36.22 31.47 53.12 36.01 31.39 54.08 34.79 3 0 8.97-999 ?-999 ?-999 ? C2 EDO B 306 mCYH^B 23 29.94 53.63 37.85 30.78 54.05 38.20 28.08 55.11 38.35 28.64 56.09 38.82 28.67 53.73 38.53 28.83 53.56 40.02 2 0 11.95-999 ?-999 ?-999 ? N1 IMD B 305 mGLY~B 24 26.95 55.17 37.65 26.70 54.30 37.23 25.03 56.41 38.53 24.97 55.56 39.42 26.16 56.38 37.53-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? N1 IMD B 305 mTHR~B 25 24.13 57.39 38.40 24.29 57.99 37.62 21.92 56.44 39.18 21.31 56.01 40.17 23.00 57.53 39.34 22.38 58.97 39.24 2 0 10.20-999 ?-999 ?-999 ? N1 IMD B 305 mTHR~B 26 21.72 55.98 37.95 22.39 56.34 37.29 21.15 53.63 37.21 20.41 52.65 37.38 20.66 55.04 37.56 19.93 55.62 36.34 2 0 8.10-999 ?-999 ?-999 ? N1 IMD B 305 mHIS^B 27 22.38 53.54 36.71 22.83 54.42 36.56 24.47 52.19 36.81 25.13 53.21 36.93 22.99 52.23 36.40 22.91 51.92 34.88 3 0 8.23-999 ?-999 ?-999 ? N1 IMD B 305 mSER^B 28 24.94 50.97 37.00 24.22 50.32 37.21 26.55 49.91 35.56 25.64 49.26 35.06 26.34 50.57 36.91 26.62 49.55 38.00 2 0 9.77-999 ?-999 ?-999 ? N1 IMD B 305 mVAL^B 29 27.73 50.05 34.99 28.38 50.57 35.55 29.49 49.01 33.69 30.38 49.68 34.25 28.04 49.50 33.68 27.76 50.52 32.51 3 0 8.75-999 ?-999 ?-999 ? C2 EDO B 306 mILE^B 30 29.69 47.84 33.13 28.84 47.41 32.80 31.21 46.87 31.53 30.29 46.39 30.88 30.99 47.21 32.98 31.08 45.91 33.88 3 0 7.64-999 ?-999 ?-999 ? C2 EDO B 306 mARG^B 31 32.43 47.11 31.04 32.99 47.73 31.58 33.89 45.38 30.10 34.80 45.56 30.88 32.89 46.50 29.80 33.61 47.51 28.90 2 0 -5.76-999 ?-999 ?-999 ? C2 EDO B 306s mSER^B 32 33.72 44.27 29.40 32.88 44.26 28.86 34.90 42.79 27.96 34.04 42.19 27.35 34.68 43.17 29.41 34.14 42.00 30.23 2 0 8.50-999 ?-999 ?-999 ? O2 EDO B 306 mGLY~B 33 36.03 43.21 27.41 36.65 43.66 28.06 35.31 43.74 25.14 35.12 44.94 25.24 36.33 43.03 26.00-999.99-999.99-999.99 1 0 8.54-999 ?-999 ?-999 ? O2 EDO B 306 mASN~B 34 34.59 42.99 24.31 34.82 42.02 24.35 32.18 43.64 24.06 31.26 44.14 23.45 33.57 43.58 23.45 33.52 42.80 22.12 2 0 8.26-999 ?-999 ?-999 ? O1 EDO B 306 mGLY^B 35 32.02 43.16 25.29 32.87 42.87 25.74 30.50 44.13 26.95 31.41 44.51 27.66 30.70 43.08 25.89-999.99-999.99-999.99 1 0 9.15-999 ?-999 ?-999 ? O1 EDO B 306 mVAL^B 36 29.26 44.58 27.05 28.62 44.16 26.41 27.62 45.11 28.77 26.65 44.68 28.15 28.88 45.58 28.03 28.67 46.98 27.39 3 0 7.86-999 ?-999 ?-999 ? C2 EDO B 306 mGLY^B 37 27.66 45.20 30.08 28.54 45.54 30.42 26.18 45.97 31.89 27.02 46.78 32.30 26.56 44.86 30.95-999.99-999.99-999.99 1 0 10.54-999 ?-999 ?-999 ? C2 EDO B 306 mLEU^B 38 24.90 45.97 32.26 24.41 45.17 31.92 23.55 46.42 34.27 23.00 45.32 34.21 24.26 47.00 33.06 23.20 47.72 32.23 3 0 11.19-999 ?-999 ?-999 ? N1 IMD B 305 mGLY^B 39 23.57 47.15 35.38 24.17 47.95 35.32 22.12 48.07 37.09 22.69 49.13 36.98 22.79 46.83 36.57-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? N1 IMD B 305 mPRO^B 40 20.87 47.98 37.56 20.48 47.05 37.55 20.58 49.66 39.39 20.70 48.83 40.28 20.15 49.15 38.03 18.67 48.69 38.09 3 0 -4.71-999 ?-999 ?-999 ? N1 IMD B 305s mASN~B 41 20.78 50.98 39.48 20.77 51.42 38.58 19.76 52.60 41.08 18.91 52.87 40.23 20.98 51.75 40.72 22.15 52.76 40.54 2 0 4.15-999 ?-999 ?-999 ? N1 IMD B 305 mARG~B 42 19.70 53.02 42.34 20.33 52.54 42.95 19.65 55.29 43.20 20.71 55.10 43.81 18.79 54.10 42.77 17.89 53.63 43.92 2 0 -5.17-999 ?-999 ?-999 ? N1 IMD B 305s mPRO~B 43 19.22 56.52 42.89 18.31 56.53 42.46 20.43 57.94 44.63 21.55 58.41 44.89 20.02 57.73 43.15 19.11 58.90 42.71 3 0 8.94-999 ?-999 ?-999 ? C5 IMD B 305 mPHE~B 44 19.53 57.60 45.55 18.72 57.15 45.17 20.74 56.91 47.67 21.17 57.18 48.80 19.73 57.85 46.98 18.39 57.83 47.73 3 0 9.58-999 ?-999 ?-999 ? C5 IMD B 305 mGLU~B 45 21.11 55.83 46.99 20.71 55.77 46.08 23.50 55.27 47.56 23.92 56.14 46.78 22.03 54.81 47.54 21.82 53.47 46.83 2 0 -7.77-999 ?-999 ?-999 ? C5 IMD B 305s mTHR~B 46 24.27 54.71 48.50 23.84 53.91 48.93 26.71 54.66 47.96 26.97 53.47 47.96 25.61 55.21 48.86 25.96 54.81 50.33 2 0 10.64-999 ?-999 ?-999 ? C5 IMD B 305 mARG~B 47 27.38 55.56 47.23 27.13 56.51 47.44 29.75 54.82 46.80 30.13 55.26 47.89 28.39 55.19 46.22 28.53 56.32 45.19 2 0 11.78-999 ?-999 ?-999 ? C5 IMD B 305 mMETB 48 30.51 54.03 46.03 30.23 54.01 45.07 32.87 53.30 45.68 33.14 52.35 44.93 31.63 53.26 46.58 31.18 51.81 46.77 2 0 13.90-999 ?-999 ?-999 ? C5 IMD B 305 mPRO~B 49 33.61 54.40 45.77 33.33 55.02 46.50 35.91 53.68 44.98 36.53 53.39 43.96 34.74 54.65 44.86 35.19 56.06 45.24 3 0 17.03-999 ?-999 ?-999 ? C5 IMD B 305 mMETB 50 36.22 53.20 46.18 35.62 53.50 46.92 37.08 50.90 45.90 37.96 50.25 45.34 37.36 52.33 46.36 37.83 52.37 47.81 2 0 19.11-999 ?-999 ?-999 ? C5 IMD B 305 mLEU~B 51 35.87 50.42 46.10 35.28 51.01 46.65 35.57 49.13 44.04 36.05 48.20 43.43 35.46 49.12 45.56 34.01 48.79 45.94 3 0 16.81-999 ?-999 ?-999 ? C5 IMD B 305 mTHR~B 52 35.06 50.20 43.45 34.68 50.87 44.09 36.46 50.33 41.47 36.73 49.58 40.55 35.06 50.39 42.01 34.35 51.73 41.69 2 0 14.66-999 ?-999 ?-999 ? C2 EDO B 306 mGLN~B 53 37.37 51.10 42.06 37.03 51.67 42.81 39.34 49.68 41.78 40.05 49.20 40.91 38.75 51.08 41.61 39.62 52.09 42.37 2 0 14.77-999 ?-999 ?-999 ? O2 EDO B 306 mASN~B 54 39.02 49.03 42.91 38.38 49.52 43.50 39.14 46.62 42.31 39.92 45.68 42.05 39.56 47.73 43.25 39.18 47.32 44.68 2 0 16.95-999 ?-999 ?-999 ? O2 EDO B 306 mLEU~B 55 37.92 46.72 41.78 37.42 47.55 42.02 37.99 45.71 39.52 37.99 44.68 38.80 37.39 45.69 40.92 35.86 45.78 40.87 3 0 14.94-999 ?-999 ?-999 ? O2 EDO B 306 mLEU~B 56 38.54 46.85 39.15 38.53 47.57 39.84 40.27 46.06 37.60 41.21 46.02 38.40 39.12 47.01 37.82 39.60 48.47 37.63 3 0 12.08-999 ?-999 ?-999 ? O2 EDO B 306 mGLY~B 57 40.21 45.29 36.51 39.39 45.43 35.96 41.05 42.94 36.75 41.81 42.00 36.45 41.25 44.33 36.17-999.99-999.99-999.99 1 0 12.87-999 ?-999 ?-999 ? O2 EDO B 306 mLEU~B 58 40.06 42.78 37.62 39.53 43.60 37.81 38.96 40.65 37.28 38.28 41.19 36.43 39.81 41.48 38.22 39.06 41.64 39.55 3 0 13.33-999 ?-999 ?-999 ? O1 EDO B 309 mPRO~B 59 38.93 39.33 37.45 39.56 38.99 38.14 36.54 38.90 36.84 36.15 39.17 37.97 38.01 38.50 36.64 38.27 37.10 37.17 3 0 10.40-999 ?-999 ?-999 ? O2 EDO B 309 mLEU~B 60 35.75 38.95 35.77 36.23 38.84 34.90 33.65 38.20 36.86 32.72 38.56 37.53 34.32 39.15 35.89 33.62 38.91 34.56 3 0 11.52-999 ?-999 ?-999 ? O2 EDO B 309 mARG~B 61 34.07 36.96 36.81 34.80 36.82 36.14 33.69 36.24 39.12 32.83 35.94 39.94 33.53 35.90 37.63 34.27 34.62 37.26 2 0 10.53-999 ?-999 ?-999 ? O2 EDO B 309 mVAL~B 62 34.81 36.88 39.46 35.46 37.00 38.71 34.14 38.59 41.19 33.45 38.63 42.24 35.03 37.36 40.84 36.51 37.64 41.06 3 0 12.85-999 ?-999 ?-999 ? O1 EDO B 309 mALA~B 63 34.14 39.58 40.30 34.77 39.42 39.54 31.80 40.40 40.55 31.07 41.04 41.30 33.28 40.76 40.44 33.48 41.68 39.27 2 0 15.54-999 ?-999 ?-999 ? O2 EDO B 309 mALA~B 64 31.38 39.38 39.80 32.09 39.00 39.20 29.55 38.48 41.22 28.38 38.65 41.53 30.02 38.89 39.83 29.88 37.76 38.85 2 0 15.51-999 ?-999 ?-999 ? O2 EDO B 309 mGLY~B 65 30.46 38.01 42.07 31.36 37.91 41.64 29.55 38.82 44.25 28.85 38.60 45.23 30.20 37.68 43.47-999.99-999.99-999.99 1 0 13.68-999 ?-999 ?-999 ? O1 EDO B 308 mCYH~B 66 29.81 40.05 43.81 30.46 40.07 43.05 27.71 41.28 44.27 27.10 42.03 44.98 29.21 41.24 44.38 29.78 42.53 43.77 2 0 12.98-999 ?-999 ?-999 ? C5 IMD B 305 mVAL~B 67 27.11 40.48 43.37 27.74 39.87 42.88 24.86 40.15 44.41 23.70 40.51 44.52 25.67 40.50 43.14 25.29 39.58 41.92 3 0 10.90-999 ?-999 ?-999 ? C5 IMD B 305 mLYS~B 68 25.48 39.41 45.33 26.42 39.18 45.09 24.93 39.95 47.71 24.30 39.72 48.74 24.86 38.97 46.57 25.49 37.66 47.01 2 0 10.99-999 ?-999 ?-999 ? C1 EDO B 308 mSER~B 69 25.60 41.09 47.51 25.99 41.18 46.59 24.38 42.75 48.96 23.48 42.94 48.15 25.74 42.11 48.55 26.71 43.22 48.08 2 0 10.77-999 ?-999 ?-999 ? C4 IMD B 305 mTRP~B 70 24.24 43.01 50.26 24.96 42.62 50.82 23.36 45.29 50.59 22.48 46.09 50.88 23.12 43.79 50.78 22.87 43.43 52.26 3 0 9.38-999 ?-999 ?-999 ? C4 IMD B 305 mASN~B 71 24.52 45.67 50.06 25.20 44.94 50.03 24.34 47.06 48.12 24.93 46.40 47.29 24.77 47.03 49.57 26.23 47.41 49.74 2 0 8.60-999 ?-999 ?-999 ? C5 IMD B 305 mTYR~B 72 23.27 47.78 47.81 22.96 48.41 48.52 23.50 48.23 45.35 23.42 47.82 44.22 22.66 47.60 46.49 21.20 48.08 46.50 3 0 -4.96-999 ?-999 ?-999 ? C5 IMD B 305s mVAL~B 73 24.32 49.21 45.66 24.19 49.57 46.58 26.30 48.58 44.30 26.53 48.29 43.13 25.30 49.69 44.67 26.04 50.93 45.18 3 0 6.67-999 ?-999 ?-999 ? C5 IMD B 305 mGLU~B 74 26.84 47.92 45.31 26.61 48.26 46.22 27.02 45.66 44.33 27.59 45.11 43.40 27.71 46.79 45.10 28.28 46.31 46.45 2 0 9.31-999 ?-999 ?-999 ? C5 IMD B 305 mALA~B 75 25.80 45.31 44.73 25.49 45.77 45.56 24.73 44.72 42.57 24.74 43.85 41.71 24.98 44.35 44.02 23.66 44.16 44.77 2 0 7.72-999 ?-999 ?-999 ? C5 IMD B 305 mSER~B 76 24.50 45.99 42.28 24.49 46.59 43.08 25.55 46.23 40.05 25.46 45.81 38.91 24.30 46.45 40.90 23.88 47.92 40.88 2 0 6.55-999 ?-999 ?-999 ? N1 IMD B 305 mILE~B 77 26.71 46.48 40.63 26.59 46.88 41.54 28.13 44.71 39.68 28.54 44.34 38.59 28.02 46.20 39.99 29.17 46.67 40.90 3 0 10.27-999 ?-999 ?-999 ? N1 IMD B 305 mGLY~B 78 27.74 43.87 40.63 27.47 44.30 41.49 26.90 42.03 39.23 27.30 41.21 38.44 27.73 42.43 40.42-999.99-999.99-999.99 1 0 11.53-999 ?-999 ?-999 ? N1 IMD B 305 mLEU~B 79 25.71 42.61 39.11 25.50 43.28 39.82 25.36 42.74 36.68 25.28 42.02 35.70 24.82 42.28 38.03 23.42 42.84 38.31 3 0 10.23-999 ?-999 ?-999 ? N1 IMD B 305 mALA~B 80 25.95 43.92 36.65 25.88 44.42 37.51 27.79 43.53 35.00 27.96 43.32 33.80 26.64 44.44 35.45 27.11 45.87 35.72 2 0 11.67-999 ?-999 ?-999 ? N1 IMD B 305 mALA~B 81 28.53 42.95 35.95 28.29 43.25 36.87 28.99 40.70 35.05 29.48 40.22 34.04 29.58 41.96 35.66 30.37 41.60 36.91 2 0 13.40-999 ?-999 ?-999 ? C2 EDO B 306 mILE~B 82 27.92 40.17 35.67 27.66 40.62 36.52 26.81 39.31 33.65 27.03 38.49 32.76 27.22 39.02 35.10 25.98 38.65 35.98 3 0 15.14-999 ?-999 ?-999 ? N1 IMD B 305 mASN~B 83 26.21 40.48 33.41 26.17 41.08 34.21 26.74 41.16 31.05 26.52 40.98 29.85 25.68 40.83 32.08 24.69 41.98 32.21 2 0 14.32-999 ?-999 ?-999 ? C2 EDO B 306 mALA~B 84 27.90 41.63 31.50 27.94 41.78 32.49 29.44 40.60 29.91 29.97 40.65 28.80 29.00 41.90 30.57 30.18 42.58 31.29 2 0 11.33-999 ?-999 ?-999 ? C2 EDO B 306 mTYR~B 85 29.25 39.45 30.58 28.92 39.56 31.52 28.31 37.70 29.11 28.44 37.55 27.89 29.50 38.15 29.95 29.88 37.05 30.97 3 0 12.64-999 ?-999 ?-999 ? O2 EDO B 309 mTYR~B 86 27.17 37.47 29.74 27.17 37.76 30.70 25.45 37.69 27.90 24.95 37.15 26.90 26.01 36.85 29.06 24.90 36.52 30.06 3 0 14.86-999 ?-999 ?-999 ? O2 EDO B 309 mASN~B 87 25.51 39.02 28.05 25.94 39.31 28.91 26.04 40.50 26.09 25.75 41.44 25.36 24.99 39.94 27.04 24.19 41.07 27.71 2 0 14.68-999 ?-999 ?-999 ? C2 EDO B 306 mASN~B 88 27.24 39.92 26.11 27.38 39.34 26.92 27.64 39.52 23.80 27.11 38.44 23.85 28.26 40.10 25.07 29.54 39.33 25.49 2 0 12.80-999 ?-999 ?-999 ? O1 EDO B 306 mPRO~B 89 27.65 40.24 22.68 28.16 41.09 22.75 27.43 38.40 20.95 26.60 37.63 20.51 26.94 39.78 21.48 27.24 40.87 20.45 3 0 14.16-999 ?-999 ?-999 ? O1 EDO B 306 mGLN~B 90 28.72 38.12 21.02 29.28 38.87 21.37 28.85 35.71 21.55 28.52 34.62 21.12 29.27 36.82 20.61 30.80 36.86 20.54 2 0 15.81-999 ?-999 ?-999 ? O2 EDO B 309 mVAL~B 91 28.89 35.99 22.85 29.23 36.90 23.07 26.97 34.74 23.70 26.57 33.59 23.68 28.46 35.03 23.85 28.70 35.55 25.28 3 0 13.72-999 ?-999 ?-999 ? O2 EDO B 309 mALA~B 92 26.17 35.81 23.61 26.65 36.68 23.63 24.28 34.90 22.28 23.35 34.10 22.38 24.72 35.68 23.50 24.07 37.05 23.49 2 0 17.12-999 ?-999 ?-999 ? O2 EDO B 309 mARG~B 93 24.95 35.12 21.14 25.64 35.84 21.22 25.06 32.90 20.06 24.36 32.02 19.58 24.68 34.37 19.91 25.45 34.96 18.71 2 0 18.63-999 ?-999 ?-999 ? O2 EDO B 309 mGLU~B 94 26.20 32.67 20.71 26.69 33.51 20.95 25.65 30.60 21.92 25.52 29.40 21.81 26.69 31.34 21.06 28.05 31.49 21.77 2 0 15.85-999 ?-999 ?-999 ? O2 EDO B 309 mHIS~B 95 24.89 31.34 22.74 25.12 32.31 22.74 22.43 30.81 22.89 21.43 30.58 23.55 23.82 30.76 23.56 23.75 31.42 24.95 3 0 16.89-999 ?-999 ?-999 ? O2 EDO B 309 mGLY~B 96 22.38 31.11 21.59 23.27 31.36 21.20 20.24 32.29 20.86 19.06 32.19 20.53 21.15 31.07 20.82-999.99-999.99-999.99 1 0 20.55-999 ?-999 ?-999 ? O2 EDO B 309 mVAL~B 97 20.76 33.45 21.25 21.68 33.38 21.65 20.17 35.17 19.64 21.27 35.15 19.08 20.03 34.71 21.10 20.55 35.83 22.05 3 0 21.91-999 ?-999 ?-999 ? O2 EDO B 309 mILE~B 98 19.05 35.60 19.03 18.24 35.57 19.62 18.83 37.58 17.54 17.89 38.13 18.12 19.03 36.06 17.63 17.92 35.34 16.82 3 0 22.70-999 ?-999 ?-999 ? O1 EDO B 306 mPHE~B 99 19.72 38.26 16.81 20.44 37.68 16.41 20.48 40.21 15.41 21.21 39.43 14.79 19.64 39.71 16.61 20.04 40.46 17.90 3 0 20.32-999 ?-999 ?-999 ? O1 EDO B 306 mSER~B 100 20.35 41.49 15.09 19.67 41.98 15.63 22.19 43.07 14.61 21.98 43.66 15.68 21.15 42.12 14.03 20.24 42.89 13.06 2 0 19.28-999 ?-999 ?-999 ? O1 EDO B 306 mASP~B 101 23.32 43.20 13.92 23.47 42.50 13.23 23.78 45.49 13.35 23.62 45.37 12.14 24.26 44.29 14.18 25.68 43.88 13.80 2 0 16.21-999 ?-999 ?-999 ? O1 EDO B 306 mALA~B 102 23.51 46.62 14.01 23.79 46.60 14.97 23.09 49.07 14.14 22.24 49.97 14.13 22.86 47.76 13.36 21.36 47.50 13.19 2 0 16.45-999 ?-999 ?-999 ? O1 EDO B 306 mMETB 115 4.12 42.09 22.57 4.03 42.89 23.17 3.56 39.67 22.29 3.02 38.86 21.53 4.25 40.92 21.70 5.73 40.63 21.40 2 0 18.75-999 ?-999 ?-999 ? C1 EDO B 310 mSER~B 116 3.59 39.53 23.62 4.14 40.22 24.09 1.38 38.55 24.00 0.80 37.63 23.42 2.87 38.45 24.31 3.12 38.50 25.83 2 0 18.61-999 ?-999 ?-999 ? C1 EDO B 310 mGLN~B 117 0.77 39.67 24.40 1.27 40.13 25.14 -1.62 39.18 23.58 -2.63 39.22 24.28 -0.48 40.19 23.81 -0.17 40.93 22.50 2 0 19.96-999 ?-999 ?-999 ? C1 EDO B 310 mASN~B 118 -1.48 38.32 22.58 -0.64 38.44 22.04 -2.63 36.31 23.50 -3.75 36.04 23.94 -2.48 37.29 22.32 -2.16 36.53 21.02 2 0 23.49-999 ?-999 ?-999 ? C1 EDO B 310 mGLU~B 119 -1.51 35.80 24.00 -0.68 36.19 23.61 -2.17 35.20 26.36 -2.85 34.41 27.01 -1.52 34.76 25.03 -0.10 34.26 25.30 2 0 22.74-999 ?-999 ?-999 ? C1 EDO B 310 mVAL~B 120 -1.98 36.47 26.73 -1.50 37.02 26.05 -3.85 37.53 28.00 -4.41 37.84 29.06 -2.43 36.98 28.03 -1.50 38.10 28.57 3 0 20.57-999 ?-999 ?-999 ? C1 EDO B 310 mLYS~B 121 -4.43 37.66 26.81 -3.86 37.38 26.03 -6.74 37.49 27.65 -6.82 36.26 27.67 -5.79 38.19 26.67 -6.30 38.03 25.23 2 0 23.02-999 ?-999 ?-999 ? C1 EDO B 310 mGLY~B 122 -7.43 38.28 28.48 -7.20 39.25 28.40 -7.89 37.16 30.70 -8.67 36.76 31.56 -8.42 37.78 29.42-999.99-999.99-999.99 1 0 24.29-999 ?-999 ?-999 ? C1 EDO B 310 mLYS~B 123 -6.57 37.07 30.84 -6.04 37.53 30.13 -5.55 37.31 33.08 -5.62 38.53 32.90 -5.97 36.34 31.96 -4.78 35.51 31.48 2 0 21.77-999 ?-999 ?-999 ? C5 IMD B 302 mLYS^B 124 -5.15 36.77 34.23 -5.22 35.78 34.27 -3.17 37.78 35.09 -2.45 36.79 34.95 -4.66 37.60 35.32 -4.90 36.95 36.69 2 0 18.67-999 ?-999 ?-999 ? C5 IMD B 302 mVAL^B 125 -2.72 39.03 35.01 -3.43 39.72 35.12 -0.78 40.22 35.91 -1.37 41.24 36.21 -1.30 39.34 34.78 -1.09 40.06 33.43 3 0 15.59-999 ?-999 ?-999 ? C5 IMD B 302 mGLY^B 126 0.33 39.80 36.52 0.65 38.90 36.23 2.32 41.11 36.93 3.03 40.36 36.29 1.02 40.59 37.52-999.99-999.99-999.99 1 0 11.94-999 ?-999 ?-999 ? C5 IMD B 302 mVAL^B 127 2.58 42.39 37.12 1.83 42.89 37.55 4.49 43.64 38.00 3.85 44.44 38.70 3.84 43.02 36.74 3.59 44.08 35.64 3 0 9.49-999 ?-999 ?-999 ? CL CL B 301 mVAL^B 128 5.72 43.25 38.29 6.07 42.53 37.69 7.53 44.73 38.74 8.35 44.27 37.95 6.51 43.82 39.38 7.21 42.72 40.19 3 0 -5.68-999 ?-999 ?-999 ? C5 IMD B 302s mGLY~B 129 7.42 46.02 39.01 6.64 46.25 39.60 7.57 48.06 37.70 6.36 47.93 37.45 8.34 47.01 38.48-999.99-999.99-999.99 1 0 -3.50-999 ?-999 ?-999 ? O2 EDO B 310s mHIS~B 130 8.30 49.09 37.28 9.28 49.00 37.48 8.06 50.16 35.11 9.18 50.40 34.71 7.72 50.25 36.60 8.27 51.55 37.20 3 0 -3.89-999 ?-999 ?-999 ? C2 EDO B 310s mPHE~B 131 7.08 49.76 34.31 6.21 49.62 34.78 6.07 50.17 32.18 5.15 49.47 31.81 7.26 49.55 32.88 7.32 48.05 32.56 3 0 6.24-999 ?-999 ?-999 ? C1 EDO B 310 mPRO~B 132 6.09 51.49 31.99 6.96 51.92 32.20 4.41 51.79 30.14 3.21 51.83 29.91 4.90 52.23 31.52 5.36 53.70 31.47 3 0 9.28-999 ?-999 ?-999 ? C2 EDO B 310 mHIS~B 133 5.32 51.38 29.26 6.26 51.40 29.60 4.31 49.55 27.94 3.39 49.26 27.17 4.95 50.94 27.92 6.17 50.94 26.99 3 0 11.62-999 ?-999 ?-999 ? C1 EDO B 310 mLEU~B 134 4.81 48.70 28.82 5.62 49.03 29.30 2.81 47.51 29.71 1.91 46.73 29.41 4.20 47.39 29.05 5.12 46.54 29.91 3 0 11.12-999 ?-999 ?-999 ? C1 EDO B 310 mGLU~B 135 2.66 48.49 30.60 3.50 49.02 30.77 0.30 49.00 30.23 -0.76 48.40 30.31 1.39 48.77 31.26 1.48 50.01 32.17 2 0 11.97-999 ?-999 ?-999 ? C1 EDO B 310 mSER~B 136 0.57 49.87 29.26 1.52 50.20 29.28 -0.85 49.17 27.32 -2.03 49.04 27.00 -0.43 50.29 28.28 0.06 51.51 27.48 2 0 15.15-999 ?-999 ?-999 ? C2 EDO B 310 mLEU~B 137 0.10 48.36 26.86 1.03 48.62 27.13 -1.11 46.19 26.76 -2.06 45.66 26.17 -0.20 47.20 26.03 1.09 46.51 25.58 3 0 16.38-999 ?-999 ?-999 ? C1 EDO B 310 mLEU~B 138 -0.87 45.97 28.04 -0.19 46.58 28.45 -2.89 45.28 29.41 -3.79 44.45 29.46 -1.54 44.90 28.78 -0.61 44.36 29.87 3 0 16.20-999 ?-999 ?-999 ? C1 EDO B 310 mGLU~B 139 -3.03 46.52 29.88 -2.29 47.14 29.62 -5.55 46.74 29.99 -6.48 46.22 30.60 -4.19 46.92 30.68 -4.04 48.36 31.19 2 0 17.25-999 ?-999 ?-999 ? O2 EDO B 310 mPRO~B 140 -5.68 47.16 28.73 -4.85 47.56 28.34 -7.39 45.56 27.77 -8.59 45.32 27.66 -6.96 47.01 28.02 -6.70 47.72 26.67 3 0 20.94-999 ?-999 ?-999 ? O2 EDO B 310 mILE~B 141 -6.43 44.64 27.69 -5.52 44.97 27.97 -6.63 42.20 28.34 -6.79 41.02 28.05 -6.68 43.27 27.25 -5.70 42.89 26.11 3 0 21.68-999 ?-999 ?-999 ? C1 EDO B 310 mCYH~B 142 -6.38 42.59 29.59 -6.27 43.58 29.72 -6.54 42.20 32.03 -6.67 43.41 32.20 -6.28 41.60 30.66 -4.91 40.89 30.63 2 0 20.51-999 ?-999 ?-999 ? O2 EDO B 310 mASP^B 143 -6.66 41.32 33.02 -6.63 40.36 32.74 -5.40 42.01 34.97 -4.80 41.10 35.53 -6.81 41.76 34.39 -7.61 40.71 35.18 2 0 19.29-999 ?-999 ?-999 ? CL CL B 301 mLEU^B 144 -4.91 43.24 34.82 -5.57 43.89 34.44 -3.43 44.18 36.59 -4.20 45.05 36.97 -3.54 43.61 35.17 -3.01 44.67 34.17 3 0 15.55-999 ?-999 ?-999 ? CL CL B 301 mSER^B 145 -2.45 43.66 37.34 -2.06 42.84 36.93 -0.53 44.61 38.51 0.32 43.77 38.13 -1.97 44.21 38.61 -2.09 43.16 39.71 2 0 12.83-999 ?-999 ?-999 ? CL CL B 301 mILE^B 146 -0.23 45.86 38.88 -1.03 46.40 39.13 1.58 46.56 40.35 0.87 47.17 41.15 1.14 46.38 38.91 1.22 47.75 38.19 3 0 9.24-999 ?-999 ?-999 ? CL CL B 301 mLEU^B 147 2.76 46.04 40.65 3.19 45.61 39.86 4.69 46.80 41.83 5.53 46.41 41.02 3.37 46.07 41.97 3.61 44.66 42.51 3 0 6.83-999 ?-999 ?-999 ? CL CL B 301 mGLU^B 148 4.87 47.87 42.58 4.11 48.10 43.18 6.52 49.20 43.82 5.71 49.27 44.74 6.13 48.60 42.47 6.03 49.64 41.32 2 0 -3.64-999 ?-999 ?-999 ? CL CL B 301s mTRP~B 149 7.78 49.59 43.94 8.29 49.53 43.09 7.62 51.32 45.67 7.24 51.42 46.83 8.35 50.08 45.19 9.85 50.35 44.99 3 0 -4.04-999 ?-999 ?-999 ? CL CL B 301s mSER~B 150 7.37 52.24 44.75 7.74 52.04 43.84 5.48 53.56 44.07 5.61 54.22 43.03 6.63 53.43 45.05 7.52 54.67 45.01 2 0 6.58-999 ?-999 ?-999 ? CL CL B 301 mPRO~B 151 4.33 52.97 44.40 4.28 52.64 45.34 2.53 54.11 43.08 2.53 55.08 43.85 3.25 52.82 43.42 2.31 51.83 44.10 3 0 7.83-999 ?-999 ?-999 ? CL CL B 301 mGLU~B 152 1.90 54.10 41.91 2.05 53.28 41.37 -0.37 54.83 41.74 -0.60 53.88 42.50 1.07 55.21 41.47 1.35 55.51 40.00 2 0 10.79-999 ?-999 ?-999 ? CL CL B 301 mGLU~B 153 -1.33 55.53 41.14 -1.04 55.99 40.30 -3.39 54.28 41.90 -3.85 53.99 43.01 -2.69 55.61 41.67 -3.60 56.51 40.81 2 0 14.15-999 ?-999 ?-999 ? CL CL B 301 mGLY~B 154 -3.51 53.48 40.84 -3.11 53.84 40.00 -3.24 51.03 41.17 -3.64 49.88 41.01 -4.19 52.20 40.94-999.99-999.99-999.99 1 0 -14.31-999 ?-999 ?-999 ? CL CL B 301s mASP~B 155 -1.98 51.31 41.51 -1.81 52.29 41.62 -0.74 49.88 43.16 -1.10 50.58 44.09 -0.97 50.28 41.71 0.36 50.73 41.12 2 0 10.75-999 ?-999 ?-999 ? CL CL B 301 mTYR^B 156 -0.10 48.73 43.32 0.21 48.34 42.45 1.58 48.31 45.06 2.50 48.33 44.24 0.14 48.09 44.61 -0.08 46.57 44.49 3 0 -10.00-999 ?-999 ?-999 ? CL CL B 301s mPRO^B 157 1.81 48.42 46.37 0.99 48.55 46.93 3.66 46.87 46.86 2.88 45.93 46.72 3.17 48.34 46.88 3.01 48.87 48.29 3 0 8.36-999 ?-999 ?-999 ? CL CL B 301 mLEU~B 158 4.95 46.69 47.00 5.43 47.53 47.26 5.14 44.27 47.73 5.05 43.15 47.28 5.59 45.39 46.81 7.10 45.55 46.88 3 0 -6.31-999 ?-999 ?-999 ? C5 IMD B 302s mPRO~B 159 4.82 44.53 49.00 4.99 45.48 49.28 2.96 42.80 49.35 2.64 41.70 49.78 4.28 43.48 49.87 4.04 44.23 51.20 3 0 8.74-999 ?-999 ?-999 ? C4 IMD A 303 mALA~B 160 2.23 43.42 48.43 2.56 44.34 48.20 1.43 41.56 46.94 0.55 40.77 46.59 1.05 42.78 47.82 0.24 43.79 47.05 2 0 10.92-999 ?-999 ?-999 ? C5 IMD B 302 mSER~B 161 2.72 41.37 46.65 3.31 42.09 47.03 2.74 38.91 46.47 2.28 38.03 45.75 3.23 40.23 45.88 4.74 40.23 45.86 2 0 9.20-999 ?-999 ?-999 ? C5 IMD B 302 mGLU~B 162 2.77 38.83 47.79 3.08 39.67 48.23 0.91 37.34 48.34 0.48 36.19 48.42 2.39 37.65 48.53 2.68 37.88 50.03 2 0 12.24-999 ?-999 ?-999 ? C4 IMD B 302 mPHE~B 163 0.11 38.39 48.18 0.59 39.27 48.18 -1.76 38.12 46.55 -2.77 37.49 46.26 -1.33 38.28 48.02 -2.04 39.49 48.63 3 0 14.55-999 ?-999 ?-999 ? C5 IMD B 302 mILE~B 164 -1.01 38.68 45.62 -0.13 39.02 45.95 -0.86 37.71 43.34 -1.56 37.10 42.52 -1.48 38.76 44.22 -1.20 40.17 43.62 3 0 13.65-999 ?-999 ?-999 ? C5 IMD B 302 mLEU~B 165 0.44 37.50 43.48 0.85 37.91 44.30 0.73 35.27 42.42 0.66 34.73 41.31 1.17 36.73 42.48 2.69 36.87 42.61 3 0 12.52-999 ?-999 ?-999 ? C4 IMD B 302 mPRO~B 166 0.45 34.62 43.55 0.62 35.13 44.39 -1.31 33.08 42.59 -1.56 31.98 42.12 -0.08 33.25 43.49 -0.38 32.93 44.96 3 0 15.65-999 ?-999 ?-999 ? C4 IMD B 302 mGLU~B 167 -2.04 34.16 42.34 -1.68 35.00 42.75 -3.05 34.41 40.05 -3.99 34.35 39.29 -3.26 34.11 41.54 -4.27 35.11 42.10 2 0 17.68-999 ?-999 ?-999 ? C5 IMD B 302 mCYH~B 168 -1.84 34.75 39.64 -1.13 34.65 40.34 -1.26 34.12 37.30 -0.50 33.21 37.61 -1.58 35.24 38.29 -0.41 36.24 38.31 2 0 16.31-999 ?-999 ?-999 ? C5 IMD B 302 mASP~B 169 -1.85 34.21 36.11 -2.49 34.97 36.04 -0.22 33.62 34.34 0.51 32.73 33.93 -1.55 33.28 35.02 -2.68 33.29 34.00 2 0 18.60-999 ?-999 ?-999 ? C4 IMD B 302 mTYR^B 170 0.08 34.91 34.22 -0.65 35.52 34.54 1.97 36.39 34.60 1.26 37.18 35.20 1.35 35.38 33.67 1.13 36.02 32.31 3 0 16.20-999 ?-999 ?-999 ? C4 IMD B 302 mVAL^B 171 3.30 36.36 34.72 3.75 35.67 34.15 5.25 37.84 34.90 5.96 37.12 34.21 4.02 37.26 35.62 4.47 36.54 36.93 3 0 12.43-999 ?-999 ?-999 ? C4 IMD B 302 mTYR^B 172 5.47 39.14 35.06 4.74 39.58 35.58 7.31 40.49 35.73 6.65 41.17 36.51 6.64 39.86 34.54 6.20 40.98 33.59 3 0 10.58-999 ?-999 ?-999 ? C1 EDO B 310 mILE^B 173 8.60 40.22 35.91 9.00 39.66 35.18 10.56 41.50 36.57 11.37 41.02 35.78 9.36 40.69 37.06 9.88 39.51 37.92 3 0 7.13-999 ?-999 ?-999 ? C4 IMD B 302 mTHR^B 174 10.69 42.71 37.07 9.92 43.00 37.64 13.17 42.86 37.23 13.26 42.25 38.29 11.87 43.53 36.81 11.76 44.90 37.52 2 0 -4.57-999 ?-999 ?-999 ? O1 EDO B 310s mCYH~B 175 14.19 43.03 36.39 13.95 43.52 35.55 16.16 43.21 37.91 17.12 42.69 38.47 15.53 42.52 36.68 16.45 42.70 35.46 2 0 6.21-999 ?-999 ?-999 ? O1 EDO B 310 mALA~B 176 15.63 44.33 38.35 14.94 44.71 37.74 15.82 44.02 40.85 16.45 44.20 41.90 16.06 44.93 39.65 15.39 46.28 39.88 2 0 4.33-999 ?-999 ?-999 ? C2 IMD B 305s mSER~B 177 14.94 43.04 40.67 14.43 43.10 39.81 15.96 41.13 41.94 16.10 40.61 43.05 14.73 41.96 41.64 13.56 41.05 41.23 2 0 -3.27-999 ?-999 ?-999 ? N3 IMD B 302s mVAL~B 178 16.83 40.98 40.95 16.50 41.36 40.08 19.00 41.07 42.09 19.49 40.50 43.05 18.12 40.31 41.10 18.87 40.22 39.74 3 0 6.90-999 ?-999 ?-999 ? N3 IMD B 302 mVAL~B 179 19.09 42.38 41.89 18.55 42.71 41.11 19.40 43.29 44.16 20.21 43.24 45.07 19.88 43.26 42.71 19.91 44.69 42.12 3 0 5.32-999 ?-999 ?-999 ? N3 IMD B 305 mASP~B 180 18.09 43.42 44.38 17.51 43.43 43.57 17.25 42.21 46.46 16.85 42.21 47.61 17.59 43.53 45.76 16.49 44.56 45.86 2 0 -4.77-999 ?-999 ?-999 ? C4 IMD B 305s mLYS~B 181 17.47 41.10 45.76 17.78 41.30 44.83 15.83 39.40 46.60 15.55 38.49 47.37 17.30 39.74 46.28 18.20 39.44 47.49 2 0 7.28-999 ?-999 ?-999 ? N3 IMD B 302 mTHR~B 182 14.90 40.11 45.96 15.27 40.90 45.47 13.16 38.62 45.02 12.18 37.90 45.19 13.47 39.74 46.01 12.52 40.92 45.75 2 0 -5.35-999 ?-999 ?-999 ? C4 IMD B 302s mLEU~B 183 14.03 38.44 44.04 14.87 38.98 44.11 13.43 36.07 43.43 12.44 35.53 42.95 13.76 37.51 42.97 14.87 37.50 41.91 3 0 6.68-999 ?-999 ?-999 ? C4 IMD B 302 mPRO~B 184 14.19 35.43 44.31 14.99 35.94 44.65 12.39 33.93 45.30 11.69 33.02 44.92 13.82 34.08 44.71 14.91 33.68 45.71 3 0 9.80-999 ?-999 ?-999 ? C2 EDO B 308 mARG~B 185 11.96 34.83 46.19 12.62 35.55 46.42 9.58 35.01 45.70 8.54 34.34 45.63 10.63 34.72 46.77 10.47 35.65 47.96 2 0 9.81-999 ?-999 ?-999 ? C4 IMD B 302 mLEU~B 186 9.87 35.94 44.80 10.74 36.40 44.93 8.70 35.02 42.79 7.59 34.84 42.31 8.93 36.23 43.72 9.35 37.48 42.95 3 0 8.00-999 ?-999 ?-999 ? C4 IMD B 302 mLEU~B 187 9.76 34.25 42.49 10.61 34.54 42.93 8.84 31.97 42.28 8.09 31.26 41.65 9.64 33.08 41.60 11.01 32.55 41.18 3 0 10.96-999 ?-999 ?-999 ? C4 IMD B 302 mGLU~B 188 8.99 31.86 43.59 9.68 32.48 43.98 6.74 31.28 44.41 5.88 30.41 44.19 8.24 30.92 44.37 8.87 30.79 45.77 2 0 13.33-999 ?-999 ?-999 ? C4 IMD B 302 mLEU~B 189 6.41 32.54 44.66 7.18 33.14 44.84 4.39 32.80 43.29 3.18 32.60 43.19 5.03 32.99 44.67 4.95 34.47 45.06 3 0 12.68-999 ?-999 ?-999 ? C4 IMD B 302 mSER~B 190 5.18 32.94 42.23 6.15 33.06 42.48 4.82 31.53 40.20 4.58 31.39 39.00 4.70 32.91 40.85 5.50 33.91 40.00 2 0 13.02-999 ?-999 ?-999 ? C4 IMD B 302 mARG~B 191 5.18 30.50 40.96 5.10 30.65 41.95 4.55 28.56 39.52 4.86 27.94 38.50 5.64 29.27 40.33 6.29 28.32 41.33 2 0 15.89-999 ?-999 ?-999 ? C4 IMD B 302 mASN~B 192 3.31 28.68 39.97 3.22 29.15 40.85 1.66 29.01 38.08 0.60 28.74 37.50 2.17 28.15 39.24 1.03 27.84 40.23 2 0 18.61-999 ?-999 ?-999 ? C4 IMD B 302 mALA~B 193 2.41 30.04 37.71 3.19 30.21 38.31 2.39 30.02 35.27 3.27 29.16 35.27 2.11 30.83 36.52 2.95 32.09 36.50 2 0 17.29-999 ?-999 ?-999 ? C4 IMD B 302 mARG~B 194 1.66 30.31 34.20 0.93 30.98 34.36 3.32 30.08 32.42 4.05 29.25 31.88 1.93 29.68 32.91 0.89 30.07 31.85 2 0 19.86-999 ?-999 ?-999 ? C4 IMD B 302 mARG^B 195 3.66 31.35 32.62 2.97 31.90 33.08 5.39 33.03 33.09 4.60 33.90 33.42 4.95 31.89 32.18 4.86 32.40 30.74 2 0 17.43-999 ?-999 ?-999 ? C4 IMD B 302 mILE^B 196 6.67 33.00 33.49 7.14 32.16 33.23 8.42 34.65 33.36 9.22 33.90 32.82 7.30 34.10 34.24 7.91 33.65 35.58 3 0 13.78-999 ?-999 ?-999 ? C4 IMD B 302 mTHR^B 197 8.42 35.96 33.21 7.68 36.41 33.71 10.21 37.64 33.28 9.63 38.43 34.02 9.40 36.68 32.41 8.67 37.51 31.34 2 0 12.90-999 ?-999 ?-999 ? O1 EDO B 310 mLEU^B 198 11.53 37.57 33.19 11.87 36.77 32.69 12.61 39.69 32.76 12.93 39.38 31.62 12.40 38.58 33.79 13.74 37.97 34.17 3 0 10.17-999 ?-999 ?-999 ? O1 EDO B 310 mVAL^B 199 12.45 40.95 33.15 12.39 41.06 34.14 13.23 43.27 32.56 13.25 43.69 33.72 12.39 42.07 32.20 10.96 42.65 32.09 3 0 8.12-999 ?-999 ?-999 ? O1 EDO B 310 mGLY~B 200 13.91 43.84 31.57 13.87 43.34 30.70 16.07 45.01 31.21 16.57 43.94 30.93 14.63 45.08 31.74-999.99-999.99-999.99 1 0 6.88-999 ?-999 ?-999 ? C1 EDO B 310 mPRO~B 201 16.74 46.17 31.13 16.22 46.96 31.44 19.15 45.43 31.42 20.15 45.01 30.84 18.11 46.23 30.62 18.44 47.73 30.64 3 0 9.17-999 ?-999 ?-999 ? C1 EDO B 310 mGLY~B 202 18.89 45.21 32.70 18.03 45.62 33.02 19.49 42.95 33.62 19.99 42.25 34.49 19.77 44.43 33.56-999.99-999.99-999.99 1 0 8.97-999 ?-999 ?-999 ? O1 EDO B 310 mTHR~B 203 18.69 42.47 32.67 18.38 43.16 32.01 19.46 40.26 31.94 19.84 40.54 30.79 18.32 41.06 32.58 16.99 40.90 31.73 2 0 10.31-999 ?-999 ?-999 ? O1 EDO B 310 mPRO~B 204 20.03 39.29 32.65 19.75 39.25 33.61 20.34 37.50 30.96 19.30 36.92 31.20 21.00 38.37 32.03 21.51 37.54 33.20 3 0 13.92-999 ?-999 ?-999 ? O1 EDO B 310 mLEU~B 205 20.94 37.45 29.78 21.75 38.03 29.71 21.10 35.22 28.82 21.85 34.79 27.96 20.45 36.61 28.70 20.74 37.29 27.38 3 0 16.48-999 ?-999 ?-999 ? O1 EDO B 310 mALA~B 206 20.76 34.55 29.92 19.98 34.95 30.39 20.41 32.23 30.50 19.62 32.17 31.45 21.43 33.37 30.42 21.98 33.66 31.81 2 0 17.91-999 ?-999 ?-999 ? O2 EDO B 309 mPRO~B 207 20.39 31.36 29.48 21.07 31.53 28.77 19.45 29.33 30.64 18.44 28.66 30.83 19.44 30.24 29.43 19.86 29.48 28.18 3 0 19.36-999 ?-999 ?-999 ? O1 EDO B 308 mVAL~B 208 20.52 29.30 31.44 21.30 29.82 31.11 19.36 28.99 33.62 18.91 28.21 34.45 20.51 28.55 32.70 21.88 28.62 33.45 3 0 15.94-999 ?-999 ?-999 ? O1 EDO B 308 mLEU~B 209 18.89 30.23 33.47 19.36 30.76 32.77 16.48 29.98 34.03 15.63 29.92 34.90 17.78 30.73 34.29 17.60 32.24 34.09 3 0 14.94-999 ?-999 ?-999 ? O1 EDO B 308 mPHE~B 210 16.36 29.36 32.86 17.12 29.52 32.23 15.14 27.22 33.38 14.08 26.58 33.43 15.22 28.51 32.55 15.22 28.15 31.06 3 0 17.22-999 ?-999 ?-999 ? O1 EDO B 308 mGLU~B 211 16.26 26.82 33.99 17.07 27.36 33.76 16.05 26.18 36.38 16.13 25.40 37.33 16.28 25.69 34.94 17.62 24.92 34.92 2 0 14.88-999 ?-999 ?-999 ? O1 EDO B 308 mHIS~B 212 15.79 27.47 36.54 15.72 27.98 35.69 14.34 28.87 37.96 14.28 29.87 38.68 15.62 28.06 37.86 16.86 28.89 38.21 3 0 12.23-999 ?-999 ?-999 ? O1 EDO B 308 mGLY~B 213 13.31 28.43 37.26 13.55 27.73 36.58 11.56 30.15 36.64 10.65 30.88 37.03 11.94 28.91 37.44-999.99-999.99-999.99 1 0 14.65-999 ?-999 ?-999 ? O1 EDO B 308 mLEU~B 214 12.28 30.41 35.55 13.09 29.83 35.45 11.68 30.81 33.25 12.31 29.81 32.91 11.90 31.45 34.60 12.98 32.51 34.50 3 0 14.99-999 ?-999 ?-999 ? C4 IMD B 302 mGLN~B 215 10.73 31.35 32.48 10.26 32.12 32.89 10.66 31.84 30.02 10.53 31.51 28.84 10.45 30.82 31.15 9.04 30.24 31.10 2 0 17.67-999 ?-999 ?-999 ? C4 IMD B 302 mGLU^B 216 11.03 33.07 30.37 11.06 33.23 31.36 12.18 35.18 29.96 12.03 35.55 31.13 11.34 34.07 29.37 10.06 34.63 28.76 2 0 16.28-999 ?-999 ?-999 ? O1 EDO B 310 mLEU^B 217 13.07 35.71 29.13 13.04 35.33 28.21 13.91 37.81 28.45 14.21 37.56 27.29 14.01 36.73 29.52 15.44 36.17 29.59 3 0 13.99-999 ?-999 ?-999 ? O1 EDO B 310 mSER^B 218 13.48 38.99 28.85 13.30 39.07 29.83 14.27 41.17 28.31 14.04 41.91 29.28 13.30 40.08 27.92 11.85 40.57 27.98 2 0 12.55-999 ?-999 ?-999 ? C1 EDO B 310 mGLY^B 219 15.42 41.21 27.63 15.50 40.53 26.89 16.88 43.03 26.80 16.09 43.44 25.96 16.45 42.16 27.95-999.99-999.99-999.99 1 0 11.99-999 ?-999 ?-999 ? C1 EDO B 310 mPHE^B 220 18.19 43.23 26.73 18.74 42.57 27.24 20.19 43.98 25.60 20.96 43.45 26.40 18.75 44.31 25.98 18.66 45.56 26.86 3 0 13.63-999 ?-999 ?-999 ? C1 EDO B 310 mMETB 221 20.54 44.26 24.36 19.80 44.64 23.81 22.47 45.40 23.54 21.97 46.11 22.67 21.88 44.03 23.84 21.75 43.21 22.57 2 0 14.16-999 ?-999 ?-999 ? O1 EDO B 306 mVAL^B 222 23.53 45.77 24.25 23.74 45.17 25.02 25.01 46.75 22.56 25.79 45.80 22.41 24.29 46.97 23.89 25.32 47.35 24.99 3 0 10.62-999 ?-999 ?-999 ? O1 EDO B 306 mLYS~B 223 24.74 47.63 21.61 24.02 48.27 21.88 26.35 48.89 20.13 27.11 48.93 19.20 25.42 47.68 20.30 24.39 47.66 19.17 2 0 10.38-999 ?-999 ?-999 ? O1 EDO B 306 mASP~B 224 26.33 49.84 21.05 25.65 49.69 21.77 27.78 51.19 22.39 27.20 51.88 23.22 27.21 51.00 21.00 26.41 52.22 20.57 2 0 7.72-999 ?-999 ?-999 ? O1 EDO B 306 mASN~B 225 28.92 50.54 22.62 29.30 50.09 21.81 29.92 51.85 24.48 29.64 52.13 25.64 29.56 50.47 23.93 30.79 49.59 23.87 2 0 -4.49-999 ?-999 ?-999 ? O1 EDO B 306s mALA~B 226 30.53 52.68 23.65 30.71 52.28 22.75 29.71 54.85 24.51 29.75 55.50 25.56 30.91 54.06 24.04 31.53 54.78 22.89 2 0 -3.64-999 ?-999 ?-999 ? C1 EDO B 306s mARG~B 227 28.64 54.81 23.73 28.73 54.24 22.91 26.87 55.06 25.38 26.48 55.88 26.23 27.44 55.54 24.06 26.41 55.42 22.95 2 0 6.99-999 ?-999 ?-999 ? C1 EDO B 306 mALA~B 228 26.80 53.75 25.57 27.08 53.20 24.78 27.09 53.84 28.04 26.45 54.20 29.03 26.35 53.20 26.85 26.47 51.65 26.87 2 0 7.01-999 ?-999 ?-999 ? C1 EDO B 306 mPHE~B 229 28.41 53.99 27.93 28.79 53.69 27.05 28.99 56.03 29.23 28.92 56.51 30.37 29.23 54.54 29.01 30.70 54.25 28.79 3 0 -5.39-999 ?-999 ?-999 ? C1 EDO B 306s mARG~B 230 28.81 56.76 28.14 29.02 56.27 27.29 27.00 58.33 28.91 26.83 59.20 29.77 28.35 58.16 28.24 28.35 58.77 26.87 2 0 7.88-999 ?-999 ?-999 ? C1 EDO B 306 mILE~B 231 26.03 57.51 28.56 26.28 56.83 27.87 24.81 57.41 30.70 24.18 58.14 31.48 24.71 57.62 29.18 23.72 56.62 28.57 3 0 10.49-999 ?-999 ?-999 ? C1 EDO B 306 mVAL~B 232 25.60 56.41 31.10 26.06 55.91 30.37 26.68 57.11 33.20 26.37 57.57 34.29 25.77 56.08 32.51 26.30 54.63 32.72 3 0 10.45-999 ?-999 ?-999 ? C2 EDO B 306 mALA~B 233 27.78 57.49 32.56 27.90 57.07 31.66 28.15 59.86 33.24 28.92 60.83 33.26 28.73 58.43 33.15 30.11 58.42 32.39 2 0 10.18-999 ?-999 ?-999 ? C2 EDO B 306 mGLY~B 234 26.81 59.98 33.27 26.31 59.13 33.08 25.76 62.00 32.30 24.70 62.65 32.26 26.12 61.22 33.56-999.99-999.99-999.99 1 0 13.55-999 ?-999 ?-999 ? C1 EDO B 306 mALA~B 235 26.63 61.92 31.28 27.34 61.23 31.42 25.58 62.27 28.98 25.87 62.36 27.78 26.55 62.76 30.07 27.97 62.96 29.47 2 0 12.97-999 ?-999 ?-999 ? C1 EDO B 306 mGLU~B 236 24.44 61.74 29.39 24.48 61.36 30.32 22.06 61.42 29.50 21.91 60.27 29.96 23.25 61.71 28.55 23.40 60.71 27.37 2 0 13.91-999 ?-999 ?-999 ? C1 EDO B 306 mLYS~B 237 21.28 62.46 29.84 21.61 63.34 29.51 18.95 61.69 29.75 18.01 62.35 29.27 20.04 62.31 30.64 19.60 63.65 31.24 2 0 16.66-999 ?-999 ?-999 ? C2 EDO B 310 mVAL~B 238 19.09 60.39 29.57 19.52 59.93 30.35 18.52 58.20 28.76 19.28 57.70 29.59 18.67 59.67 28.38 19.75 59.87 27.27 3 0 15.31-999 ?-999 ?-999 ? C2 EDO B 310 mLYS~B 239 17.56 57.51 28.15 17.03 58.05 27.49 18.45 55.27 27.81 19.02 55.61 26.75 17.33 56.11 28.43 15.95 55.66 27.94 2 0 12.49-999 ?-999 ?-999 ? C1 EDO B 310 mILE~B 240 18.80 54.20 28.50 18.25 54.05 29.32 19.57 52.62 26.75 20.49 52.20 26.02 19.89 53.34 28.07 20.24 52.34 29.20 3 0 12.78-999 ?-999 ?-999 ? C1 EDO B 310 mTYR~B 241 18.28 52.52 26.44 17.67 52.95 27.10 18.27 52.46 23.90 18.16 51.83 22.84 17.81 51.85 25.22 16.27 51.77 25.22 3 0 13.47-999 ?-999 ?-999 ? C1 EDO B 310 mSER~B 242 18.78 53.69 23.93 18.75 54.12 24.84 20.67 53.74 22.28 21.10 53.97 21.17 19.32 54.34 22.73 19.42 55.87 22.93 2 0 14.53-999 ?-999 ?-999 ? C1 EDO B 306 mALA~B 243 21.32 52.99 23.17 20.83 52.89 24.03 22.57 50.90 22.42 23.58 50.27 22.29 22.64 52.36 22.91 23.48 52.40 24.17 2 0 11.15-999 ?-999 ?-999 ? C1 EDO B 306 mGLY^B 244 21.38 50.38 22.12 20.60 50.99 22.22 19.90 48.57 21.26 19.10 49.38 20.79 21.28 48.99 21.69-999.99-999.99-999.99 1 0 13.17-999 ?-999 ?-999 ? O1 EDO B 306 mGLN^B 245 19.59 47.29 21.47 20.26 46.82 22.04 17.78 45.76 21.96 18.47 45.00 22.60 18.41 46.65 20.91 18.88 45.79 19.75 2 0 16.65-999 ?-999 ?-999 ? O1 EDO B 306 mLYS^B 246 16.48 45.85 22.13 16.05 46.62 21.66 15.84 43.50 22.33 15.74 43.33 21.11 15.77 44.90 22.95 14.33 45.35 23.14 2 0 14.98-999 ?-999 ?-999 ? C1 EDO B 310 mVAL^B 247 16.05 42.51 23.18 16.17 42.83 24.12 15.39 40.26 23.83 15.41 40.55 25.02 16.11 41.10 22.80 17.56 40.59 22.67 3 0 16.58-999 ?-999 ?-999 ? C1 EDO B 310 mTHR^B 248 14.75 39.19 23.37 14.84 39.07 22.38 14.39 36.87 23.84 14.53 36.58 22.66 14.01 38.29 24.22 12.51 38.52 24.00 2 0 16.56-999 ?-999 ?-999 ? C1 EDO B 310 mILE^B 249 14.60 36.01 24.83 14.76 36.44 25.72 13.60 33.86 25.48 13.27 34.33 26.58 14.61 34.56 24.60 16.01 33.95 24.78 3 0 18.90-999 ?-999 ?-999 ? O1 EDO B 310 mLYS^B 250 13.09 32.75 24.97 13.48 32.50 24.09 12.60 30.55 25.91 13.46 30.04 25.18 12.05 31.96 25.63 10.81 31.87 24.72 2 0 20.09-999 ?-999 ?-999 ? O1 EDO B 310 mLYS~B 251 12.08 29.92 26.95 11.45 30.48 27.49 11.85 27.63 26.18 10.71 27.78 25.75 12.40 28.53 27.27 11.80 28.15 28.63 2 0 22.00-999 ?-999 ?-999 ? C4 IMD B 302