HEADER UNKNOWN FUNCTION 17-JUL-08 3DUK COMPND NTF2-LIKE PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHYLOBACILLUS FLAGELLATUS KT; SOURCE 3 ORGANISM_TAXID: 265072; SOURCE 4 GENE: YP_544675.1, MFLA_0564; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 21 8 HET MSE A 32 8 HET MSE B 1 8 HET MSE B 21 8 HET MSE B 32 8 HET MSE C 1 8 HET MSE C 21 8 HET MSE C 32 8 HET MSE D 1 8 HET MSE D 21 8 HET MSE D 32 8 HET MSE E 1 8 HET MSE E 21 8 HET MSE E 32 8 HET MSE F 1 8 HET MSE F 21 8 HET MSE F 32 8 HET EDO A 125 4 HET EDO A 126 4 HET EDO A 127 4 HET EDO B 125 4 HET EDO C 125 4 HET CL D 125 1 HET EDO D 126 4 HET EDO E 125 4 HET EDO E 126 4 SITE 1 AC1 6 GLU A 93 ASN A 94 PHE A 98 LYS A 99 SITE 1 AC2 3 ILE A 56 LYS A 57 HOH A 188 SITE 1 AC3 3 ASN A 97 ASN D 94 ASN D 97 SITE 1 AC4 3 MSE B 1 GLY D 0 MSE D 1 SITE 1 AC5 6 THR A 77 ARG A 89 ASN C 78 ILE C 79 SITE 1 AC6 1 LYS D 118 SITE 1 AC7 6 ARG A 89 VAL C 5 HOH C 167 VAL D 3 SITE 1 AC8 5 LYS E 4 HIS E 123 HOH E 137 SER F 2 SITE 1 AC9 6 THR E 77 ASN E 78 ILE E 79 ASP E 80 mGLY.A 0 -7.29 52.39 71.20 -7.31 52.12 72.16 -5.89 52.65 69.16 -4.91 53.14 69.72 -7.27 52.80 69.76-999.99-999.99-999.99 1 0 16.13-999 ?-999 ?-999 ? CL CL D 125 mMETA 1 -5.81 51.98 68.02 -6.68 51.65 67.66 -3.92 53.06 66.84 -4.59 53.85 66.18 -4.52 51.76 67.36 -4.65 50.72 66.25 2 0 17.03-999 ?-999 ?-999 ? CL CL D 125 mSER.A 2 -2.65 53.28 67.15 -2.25 52.58 67.73 -1.80 54.43 65.15 -1.69 53.36 64.56 -1.93 54.46 66.68 -0.54 54.51 67.31 2 0 16.39-999 ?-999 ?-999 ? C2 EDO B 125 mVAL.A 3 -1.81 55.61 64.54 -1.86 56.40 65.15 -0.34 56.02 62.59 -0.11 56.24 61.40 -1.75 55.72 63.08 -2.71 56.80 62.55 3 0 15.82-999 ?-999 ?-999 ? C2 EDO B 125 mLYS.A 4 0.62 56.03 63.52 0.29 55.95 64.46 2.42 54.98 62.25 2.16 53.81 62.56 2.02 56.15 63.16 2.89 56.17 64.43 2 0 14.76-999 ?-999 ?-999 ? C2 EDO B 125 mVAL.A 5 3.06 55.29 61.13 3.25 56.27 61.02 4.64 53.47 60.61 5.68 54.04 60.92 3.42 54.28 60.14 3.72 54.92 58.77 3 0 16.70-999 ?-999 ?-999 ? C2 EDO C 125 mSER~A 6 4.48 52.15 60.65 3.60 51.84 60.29 6.04 50.32 60.08 5.31 49.97 59.15 5.51 51.25 61.16 4.94 50.40 62.29 2 0 18.66-999 ?-999 ?-999 ? C2 EDO C 125 mVAL~A 7 7.29 49.90 60.21 7.78 50.30 60.99 7.16 47.61 59.36 7.07 46.88 58.37 7.89 48.95 59.28 9.40 48.76 59.56 3 0 18.41-999 ?-999 ?-999 ? C2 EDO C 125 mASP~A 8 6.62 47.31 60.53 6.78 47.99 61.24 4.66 46.06 59.81 4.44 45.10 59.07 5.86 46.08 60.74 5.39 46.01 62.20 2 0 20.42-999 ?-999 ?-999 ? O2 EDO C 125 mASP~A 9 3.88 47.14 59.84 4.20 47.86 60.46 2.97 47.25 57.55 2.23 46.67 56.76 2.67 47.25 59.04 1.90 48.52 59.41 2 0 18.02-999 ?-999 ?-999 ? O2 EDO C 125 mILE~A 10 4.05 47.92 57.17 4.55 48.37 57.92 4.74 46.59 55.24 4.38 46.27 54.11 4.44 47.99 55.78 5.67 48.88 55.59 3 0 14.98-999 ?-999 ?-999 ? O2 EDO C 125 mASP~A 11 5.39 45.76 56.05 5.59 46.15 56.95 4.58 43.46 55.64 4.57 42.47 54.91 5.77 44.41 55.65 6.83 43.85 56.59 2 0 17.20-999 ?-999 ?-999 ? O2 EDO C 125 mGLY~A 12 3.59 43.74 56.48 3.74 44.54 57.05 1.56 43.10 55.29 1.02 42.14 54.72 2.39 42.92 56.54-999.99-999.99-999.99 1 0 18.44-999 ?-999 ?-999 ? O2 EDO C 125 mILE~A 13 1.46 44.35 54.85 1.92 45.03 55.43 1.52 44.18 52.39 0.92 43.64 51.46 0.75 44.68 53.61 0.51 46.20 53.51 3 0 15.16-999 ?-999 ?-999 ? O2 EDO C 125 mTHR~A 14 2.83 44.37 52.40 3.17 44.87 53.19 3.56 42.35 51.21 3.64 41.78 50.12 3.68 43.87 51.32 5.15 44.22 51.58 2 0 14.35-999 ?-999 ?-999 ? O2 EDO C 125 mGLU~A 15 3.36 41.71 52.36 3.26 42.30 53.16 2.02 39.73 51.75 2.05 38.69 51.09 3.29 40.26 52.42 3.33 39.80 53.87 2 0 17.91-999 ?-999 ?-999 ? O2 EDO C 125 mVAL~A 16 0.91 40.44 51.93 1.02 41.27 52.47 -0.43 40.36 49.89 -1.04 39.65 49.09 -0.36 40.00 51.37 -1.57 40.59 52.12 3 0 17.27-999 ?-999 ?-999 ? O2 EDO A 126 mLEU~A 17 0.23 41.45 49.53 0.67 41.95 50.28 1.20 40.91 47.38 1.03 40.72 46.17 0.28 41.86 48.14 0.78 43.30 48.01 3 0 14.62-999 ?-999 ?-999 ? O2 EDO C 125 mASN~A 18 2.15 40.31 48.09 2.21 40.61 49.04 2.28 38.02 47.20 2.59 37.31 46.26 3.03 39.31 47.49 4.23 39.01 48.40 2 0 16.78-999 ?-999 ?-999 ? O2 EDO C 125 mVAL~A 19 1.28 37.72 48.02 1.13 38.37 48.77 -0.31 36.69 46.51 -0.41 35.76 45.71 0.48 36.53 47.81 -0.48 36.30 48.98 3 0 16.63-999 ?-999 ?-999 ? O2 EDO A 126 mTYR~A 20 -0.84 37.89 46.30 -0.66 38.54 47.03 -0.73 38.23 43.86 -1.10 37.68 42.82 -1.61 38.20 45.11 -2.31 39.55 45.30 3 0 14.76-999 ?-999 ?-999 ? O2 EDO A 126 mMETA 21 0.43 38.88 43.97 0.61 39.24 44.88 1.98 37.70 42.43 2.19 37.45 41.25 1.35 39.04 42.84 2.45 40.05 43.18 2 0 15.11-999 ?-999 ?-999 ? O2 EDO A 125 mASN~A 22 2.26 36.85 43.42 2.03 37.19 44.33 1.83 34.59 42.57 2.16 33.74 41.75 2.85 35.55 43.15 3.46 34.96 44.43 2 0 17.14-999 ?-999 ?-999 ? O2 EDO A 125 mALA~A 23 0.58 34.75 42.98 0.46 35.46 43.68 -0.76 34.37 41.00 -1.08 33.56 40.14 -0.51 33.95 42.44 -1.76 34.13 43.28 2 0 15.91-999 ?-999 ?-999 ? O2 EDO A 126 mALA~A 24 -0.59 35.66 40.73 -0.32 36.22 41.52 0.16 35.50 38.42 -0.21 35.19 37.29 -0.79 36.18 39.39 -0.57 37.69 39.37 2 0 14.05-999 ?-999 ?-999 ? O2 EDO A 125 mGLU~A 25 1.38 35.24 38.87 1.51 35.41 39.85 2.46 33.23 37.90 2.72 32.67 36.84 2.43 34.75 37.99 3.79 35.26 38.48 2 0 13.83-999 ?-999 ?-999 ? O2 EDO A 125 mSER~A 26 2.18 32.56 39.01 1.78 33.11 39.74 1.32 30.32 39.75 1.42 29.09 39.85 2.45 31.13 39.12 3.73 30.92 39.93 2 0 17.38-999 ?-999 ?-999 ? O2 EDO A 125 mGLY~A 27 0.25 30.99 40.15 0.21 31.94 39.85 -2.13 30.25 40.36 -2.37 30.69 39.24 -0.76 30.36 40.98-999.99-999.99-999.99 1 0 16.67-999 ?-999 ?-999 ? O2 EDO A 126 mTHR~A 28 -3.04 29.64 41.12 -2.67 29.27 41.98 -5.25 30.65 41.36 -4.72 31.46 42.11 -4.44 29.52 40.74 -5.03 28.17 41.20 2 0 13.79-999 ?-999 ?-999 ? O2 EDO A 126 mGLY~A 29 -6.53 30.70 41.02 -6.82 30.00 40.37 -7.72 31.44 43.04 -8.00 32.37 43.80 -7.42 31.70 41.58-999.99-999.99-999.99 1 0 10.16-999 ?-999 ?-999 ? O2 EDO A 126 mGLU~A 30 -7.68 30.17 43.42 -7.49 29.52 42.69 -6.70 30.24 45.66 -6.87 30.72 46.78 -7.88 29.78 44.81 -8.07 28.26 44.92 2 0 9.66-999 ?-999 ?-999 ? O2 EDO A 126 mGLU~A 31 -5.50 30.09 45.12 -5.50 29.65 44.22 -4.28 32.05 45.88 -3.82 32.62 46.87 -4.29 30.53 45.79 -3.04 30.03 45.05 2 0 12.49-999 ?-999 ?-999 ? O2 EDO A 126 mMETA 32 -4.82 32.69 44.85 -5.16 32.09 44.12 -5.89 34.67 45.84 -5.70 35.76 46.38 -4.91 34.15 44.79 -5.34 34.60 43.39 2 0 11.16-999 ?-999 ?-999 ? O2 EDO A 126 mSER~A 33 -6.93 33.89 46.13 -6.92 33.00 45.66 -7.47 34.36 48.48 -8.15 34.89 49.35 -7.97 34.31 47.05 -9.17 33.36 46.96 2 0 8.09-999 ?-999 ?-999 ? O2 EDO A 126 mALA.A 34 -6.29 33.81 48.72 -5.85 33.41 47.92 -5.30 35.20 50.50 -5.05 35.43 51.68 -5.70 33.79 50.06 -4.49 32.87 50.09 2 0 11.10-999 ?-999 ?-999 ? O2 EDO A 126 mALA.A 35 -5.23 36.12 49.55 -5.46 35.80 48.64 -6.07 38.38 50.07 -5.94 39.54 50.44 -4.84 37.49 49.86 -3.96 38.06 48.74 2 0 12.06-999 ?-999 ?-999 ? O2 EDO A 126 mPHE^A 36 -7.25 37.82 49.86 -7.21 36.83 49.68 -9.45 38.16 51.00 -9.49 37.00 51.41 -8.49 38.59 49.89 -9.22 38.48 48.54 3 0 9.20-999 ?-999 ?-999 ? O2 EDO A 126 mHIS^A 37 -10.23 39.13 51.46 -9.99 40.04 51.10 -12.40 38.10 51.71 -12.53 38.13 50.48 -11.31 38.92 52.40 -11.86 40.28 52.83 3 0 8.82-999 ?-999 ?-999 ? O1 EDO A 126 mLYS^A 38 -13.17 37.36 52.50 -12.95 37.43 53.47 -15.27 37.36 51.22 -15.90 36.89 50.28 -14.25 36.53 51.98 -14.95 35.79 53.13 2 0 6.43-999 ?-999 ?-999 ? O2 EDO A 126 mASP^A 39 -15.43 38.61 51.65 -14.83 38.86 52.41 -15.72 40.63 50.27 -16.24 41.75 50.22 -16.40 39.50 51.04 -17.31 40.07 52.12 2 0 5.23-999 ?-999 ?-999 ? O1 EDO A 126 mALA^A 40 -14.58 40.33 49.66 -14.27 39.39 49.78 -14.57 41.59 47.55 -15.35 40.76 47.08 -13.86 41.33 48.87 -12.43 40.88 48.63 2 0 5.86-999 ?-999 ?-999 ? O1 EDO A 126 mTHR^A 41 -14.29 42.74 46.95 -13.62 43.31 47.42 -13.92 43.54 44.63 -12.76 43.79 44.94 -14.94 43.13 45.70 -15.90 44.31 45.91 2 0 6.17-999 ?-999 ?-999 ? O1 EDO A 126 mILE^A 42 -14.38 43.59 43.39 -15.34 43.33 43.29 -14.37 44.69 41.18 -15.37 44.15 40.71 -13.54 44.01 42.28 -12.77 42.82 41.69 3 0 8.59-999 ?-999 ?-999 ? O1 EDO A 126 mPHE^A 43 -13.94 45.89 40.78 -13.16 46.23 41.30 -13.51 46.98 38.66 -12.40 47.37 39.01 -14.56 46.62 39.69 -15.23 47.90 40.20 3 0 11.60-999 ?-999 ?-999 ? O1 EDO A 126 mGLY^A 44 -13.87 46.87 37.39 -14.82 46.56 37.25 -13.60 47.00 34.94 -14.51 46.19 34.75 -12.96 47.16 36.30-999.99-999.99-999.99 1 0 14.60-999 ?-999 ?-999 ? O1 EDO A 126 mTYR^A 45 -13.12 47.79 33.99 -12.38 48.38 34.30 -12.67 47.00 31.72 -11.45 47.08 31.86 -13.61 47.78 32.62 -13.71 49.21 32.08 3 0 15.40-999 ?-999 ?-999 ? O1 EDO D 126 mVAL^A 46 -13.26 46.26 30.79 -14.23 46.10 30.95 -13.25 46.26 28.40 -14.30 45.76 28.00 -12.54 45.72 29.64 -12.54 44.18 29.64 3 0 13.70-999 ?-999 ?-999 ? O2 EDO A 127 mGLY.A 47 -12.69 47.31 27.82 -11.80 47.58 28.18 -14.50 48.85 27.26 -14.30 49.64 28.19 -13.36 48.00 26.73-999.99-999.99-999.99 1 0 14.06-999 ?-999 ?-999 ? O2 EDO A 127 mASP.A 48 -15.68 48.67 26.69 -15.69 47.99 25.96 -17.71 48.61 28.08 -18.71 49.10 28.60 -16.87 49.42 27.11 -17.75 49.77 25.90 2 0 17.84-999 ?-999 ?-999 ? O2 EDO A 127 mLYS^A 49 -17.32 47.36 28.31 -16.49 47.10 27.81 -17.46 46.46 30.61 -16.26 46.31 30.79 -18.05 46.47 29.20 -18.05 45.05 28.64 2 0 18.76-999 ?-999 ?-999 ? O2 EDO A 127 mLEU^A 50 -18.32 46.61 31.61 -19.26 46.82 31.33 -17.81 45.01 33.39 -18.69 44.48 34.07 -17.90 46.49 33.01 -18.88 47.23 33.92 3 0 15.97-999 ?-999 ?-999 ? C1 EDO A 126 mALA^A 51 -16.74 44.36 32.95 -16.06 44.94 32.51 -16.52 42.50 34.56 -16.85 41.37 34.90 -16.58 42.91 33.10 -15.33 42.45 32.36 2 0 13.98-999 ?-999 ?-999 ? C1 EDO A 126 mPHE^A 52 -16.08 43.42 35.41 -15.81 44.28 34.98 -16.87 44.18 37.57 -16.60 45.38 37.55 -16.01 43.17 36.84 -14.56 43.24 37.32 3 0 11.04-999 ?-999 ?-999 ? C1 EDO A 126 mASN^A 53 -17.92 43.69 38.22 -17.96 42.69 38.27 -19.27 44.23 40.26 -20.40 44.41 40.70 -18.92 44.57 38.82 -20.19 44.59 37.96 2 0 10.34-999 ?-999 ?-999 ? O1 EDO A 126 mGLY^A 54 -18.28 43.73 41.01 -17.43 43.57 40.52 -17.84 42.17 42.88 -16.83 42.19 43.58 -18.47 43.47 42.42-999.99-999.99-999.99 1 0 7.12-999 ?-999 ?-999 ? O1 EDO A 126 mPRO^A 55 -18.43 41.04 42.49 -19.19 41.18 41.85 -16.53 39.43 42.70 -16.07 39.45 41.56 -18.01 39.72 42.95 -18.88 38.76 42.14 3 0 4.01-999 ?-999 ?-999 ? O1 EDO A 126 mILE~A 56 -15.81 39.14 43.77 -16.31 39.19 44.64 -14.24 37.38 43.08 -13.14 36.95 42.74 -14.40 38.78 43.67 -13.70 38.88 45.05 3 0 -4.30-999 ?-999 ?-999 ? O1 EDO A 126s mLYS~A 57 -15.35 36.67 42.97 -16.18 37.14 43.28 -14.97 35.41 40.96 -14.30 34.54 40.41 -15.34 35.32 42.43 -16.72 34.68 42.60 2 0 -3.66-999 ?-999 ?-999 ? O2 EDO A 126s mASP~A 58 -15.40 36.50 40.33 -15.91 37.14 40.90 -13.64 36.84 38.68 -13.15 36.49 37.61 -15.14 36.71 38.92 -15.88 37.95 38.43 2 0 7.03-999 ?-999 ?-999 ? C1 EDO A 126 mLEU~A 59 -12.92 37.33 39.69 -13.45 37.61 40.49 -10.84 36.04 39.58 -10.02 35.74 38.72 -11.48 37.43 39.59 -10.91 38.25 40.74 3 0 8.23-999 ?-999 ?-999 ? O2 EDO A 126 mTYR~A 60 -11.22 35.21 40.54 -11.94 35.57 41.13 -10.97 32.98 39.49 -10.19 32.12 39.11 -10.62 33.88 40.67 -11.08 33.23 41.98 3 0 7.63-999 ?-999 ?-999 ? O2 EDO A 126 mASP~A 61 -12.15 33.18 38.92 -12.70 33.90 39.34 -11.79 32.80 36.53 -11.37 31.96 35.75 -12.58 32.40 37.77 -14.08 32.60 37.52 2 0 9.26-999 ?-999 ?-999 ? O2 EDO A 126 mTRP~A 62 -11.59 34.11 36.37 -11.96 34.67 37.11 -9.41 34.30 35.25 -8.79 34.11 34.21 -10.89 34.64 35.21 -11.07 36.15 35.13 3 0 11.93-999 ?-999 ?-999 ? O2 EDO A 126 mHIS~A 63 -8.85 34.22 36.45 -9.47 34.41 37.21 -7.23 32.41 36.30 -6.15 32.00 35.86 -7.44 33.89 36.60 -6.96 34.23 38.01 3 0 12.75-999 ?-999 ?-999 ? O2 EDO A 126 mASN~A 64 -8.26 31.61 36.53 -9.07 32.08 36.89 -8.28 29.90 34.77 -7.55 29.06 34.25 -8.20 30.18 36.26 -9.33 29.46 36.99 2 0 13.33-999 ?-999 ?-999 ? O2 EDO A 126 mSER~A 65 -9.17 30.61 34.09 -9.68 31.27 34.65 -8.16 30.97 31.90 -7.63 30.31 31.01 -9.37 30.44 32.66 -10.63 31.17 32.21 2 0 15.55-999 ?-999 ?-999 ? O2 EDO A 126 mASN~A 66 -7.74 32.17 32.28 -8.25 32.56 33.04 -5.30 32.19 31.98 -4.36 32.21 31.19 -6.63 32.85 31.63 -6.62 34.32 32.05 2 0 14.79-999 ?-999 ?-999 ? O2 EDO A 127 mGLY~A 67 -5.24 31.61 33.17 -6.08 31.69 33.71 -2.99 31.88 34.11 -3.14 33.10 33.97 -4.05 30.92 33.62-999.99-999.99-999.99 1 0 16.29-999 ?-999 ?-999 ? O2 EDO A 125 mPRO.A 68 -1.92 31.34 34.70 -1.92 30.34 34.72 -0.13 33.01 34.18 0.07 32.56 33.05 -0.83 32.16 35.24 0.14 31.12 35.82 3 0 14.82-999 ?-999 ?-999 ? O2 EDO A 125 mALA.A 69 0.22 34.23 34.56 -0.10 34.48 35.47 2.49 34.95 34.05 3.03 35.67 34.89 1.01 35.12 33.71 0.57 36.56 33.92 2 0 11.26-999 ?-999 ?-999 ? O2 EDO A 125 mLYS.A 70 3.14 34.01 33.38 2.60 33.57 32.66 5.49 34.81 33.42 6.55 34.88 34.02 4.52 33.66 33.69 4.94 32.43 32.88 2 0 12.80-999 ?-999 ?-999 ? O2 EDO A 125 mASN.A 71 5.11 35.70 32.50 4.20 35.54 32.12 5.62 38.11 32.79 6.16 39.16 32.44 5.98 36.79 32.11 5.93 36.99 30.59 2 0 9.76-999 ?-999 ?-999 ? C2 EDO A 125 mVAL.A 72 4.72 38.05 33.76 4.42 37.13 34.00 5.27 39.88 35.33 5.93 39.18 36.09 4.23 39.26 34.40 2.94 39.01 35.19 3 0 8.35-999 ?-999 ?-999 ? O2 EDO A 125 mGLN^A 73 5.41 41.20 35.24 4.91 41.61 34.48 5.32 42.92 36.92 4.68 43.77 36.32 6.22 41.96 36.17 7.30 42.74 35.42 2 0 8.56-999 ?-999 ?-999 ? C2 EDO A 125 mSER^A 74 5.24 42.76 38.24 5.78 41.99 38.60 5.24 44.31 40.17 6.18 43.73 40.70 4.43 43.64 39.06 3.23 42.90 39.65 2 0 10.32-999 ?-999 ?-999 ? C2 EDO A 125 mARG^A 75 4.87 45.55 40.48 4.07 45.87 39.98 4.60 47.12 42.34 3.62 47.67 41.85 5.58 46.35 41.47 6.52 47.35 40.78 2 0 9.90-999 ?-999 ?-999 ? O2 EDO C 125 mILE^A 76 4.86 47.15 43.64 5.59 46.53 43.93 4.67 49.42 44.42 5.88 49.62 44.54 4.11 48.00 44.54 4.23 47.52 46.00 3 0 7.89-999 ?-999 ?-999 ? O2 EDO C 125 mTHR^A 77 3.80 50.38 44.16 2.85 50.08 44.10 3.71 52.68 45.11 4.18 53.80 45.27 4.22 51.77 44.00 3.78 52.35 42.64 2 0 -4.41-999 ?-999 ?-999 ? O2 EDO C 125s mASN^A 78 2.74 52.20 45.88 2.42 51.28 45.65 1.61 52.13 48.10 0.92 51.15 47.84 2.22 52.99 46.99 1.19 54.00 46.47 2 0 4.68-999 ?-999 ?-999 ? O2 EDO C 125 mILE^A 79 1.90 52.53 49.33 2.57 53.26 49.37 1.00 53.10 51.48 1.90 53.63 52.12 1.28 51.95 50.52 2.20 50.92 51.22 3 0 8.31-999 ?-999 ?-999 ? O2 EDO C 125 mASP^A 80 -0.27 53.50 51.55 -0.88 53.03 50.91 -1.47 53.87 53.64 -2.61 53.43 53.49 -0.71 54.52 52.49 -1.60 55.53 51.76 2 0 9.42-999 ?-999 ?-999 ? C2 EDO C 125 mILE^A 81 -0.84 53.82 54.81 0.05 54.27 54.81 -1.96 54.15 57.00 -1.39 55.22 57.20 -1.42 53.15 55.97 -0.37 52.26 56.67 3 0 13.19-999 ?-999 ?-999 ? C2 EDO C 125 mVAL^A 82 -3.08 53.80 57.64 -3.49 52.95 57.31 -4.33 53.77 59.78 -5.55 53.70 59.84 -3.63 54.62 58.72 -4.59 55.72 58.19 3 0 14.78-999 ?-999 ?-999 ? CL CL D 125 mGLY.A 83 -3.54 53.12 60.63 -2.56 53.19 60.43 -4.55 50.96 61.38 -3.81 49.99 61.50 -4.07 52.36 61.74-999.99-999.99-999.99 1 0 15.19-999 ?-999 ?-999 ? CL CL D 125 mTHR.A 84 -5.81 50.88 60.95 -6.25 51.76 60.79 -6.89 49.38 59.28 -7.41 48.32 58.94 -6.46 49.59 60.73 -7.70 49.46 61.60 2 0 14.02-999 ?-999 ?-999 ? CL CL D 125 mVAL^A 85 -6.71 50.40 58.46 -6.36 51.23 58.90 -5.82 50.87 56.25 -4.97 51.54 56.81 -6.99 50.30 57.03 -8.27 51.07 56.64 3 0 13.15-999 ?-999 ?-999 ? CL CL D 125 mALA^A 86 -5.79 50.60 54.95 -6.55 50.04 54.62 -5.13 51.14 52.64 -6.12 50.53 52.23 -4.72 51.09 54.10 -3.47 50.22 54.28 2 0 13.52-999 ?-999 ?-999 ? C2 EDO C 125 mHIS^A 87 -4.38 51.91 51.86 -3.73 52.48 52.36 -3.17 51.43 49.83 -2.13 51.59 50.46 -4.50 51.90 50.41 -4.82 53.30 49.89 3 0 10.18-999 ?-999 ?-999 ? O1 EDO C 125 mALA^A 88 -3.22 50.84 48.64 -4.14 50.74 48.25 -2.19 50.36 46.47 -3.26 50.04 45.97 -2.01 50.38 47.98 -1.63 49.01 48.49 2 0 8.14-999 ?-999 ?-999 ? O2 EDO C 125 mARG^A 89 -1.13 50.70 45.75 -0.34 51.00 46.29 -0.12 49.65 43.78 0.97 49.52 44.34 -1.16 50.64 44.30 -0.91 52.03 43.70 2 0 5.88-999 ?-999 ?-999 ? O2 EDO C 125s mVAL^A 90 -0.49 48.94 42.72 -1.40 49.16 42.37 0.31 48.05 40.60 -0.77 48.09 40.02 0.38 47.93 42.12 -0.04 46.50 42.52 3 0 7.73-999 ?-999 ?-999 ? O2 EDO C 125 mGLU^A 91 1.47 48.09 39.96 2.28 48.11 40.55 1.94 46.74 37.96 2.93 46.17 38.40 1.53 48.11 38.50 2.51 49.19 38.03 2 0 8.62-999 ?-999 ?-999 ? O2 EDO C 125 mALA^A 92 1.18 46.22 37.01 0.38 46.77 36.78 1.72 45.13 34.86 0.97 45.85 34.20 1.51 44.95 36.36 0.43 43.93 36.62 2 0 7.26-999 ?-999 ?-999 ? O2 EDO A 125 mGLU^A 93 2.73 44.45 34.33 3.25 43.90 34.99 3.19 43.11 32.35 3.64 42.19 33.05 3.04 44.52 32.91 4.31 45.35 32.68 2 0 -4.01-999 ?-999 ?-999 ? O2 EDO A 125s mASN.A 94 2.81 42.94 31.09 2.49 43.78 30.65 2.17 40.56 31.25 2.62 39.41 31.31 2.86 41.64 30.43 4.30 41.22 30.09 2 0 -4.03-999 ?-999 ?-999 ? O2 EDO A 125s mTRP.A 95 1.08 40.93 31.90 0.93 41.92 31.93 -0.56 39.31 31.36 -1.62 39.77 30.97 0.19 39.96 32.51 -0.78 40.66 33.46 3 0 6.62-999 ?-999 ?-999 ? O2 EDO A 125 mTHR.A 96 0.01 38.24 30.83 0.79 37.88 31.34 -0.76 38.74 28.55 -1.84 38.83 27.97 -0.50 37.65 29.59 -1.79 36.83 29.82 2 0 8.12-999 ?-999 ?-999 ? O2 EDO A 125 mASN.A 97 0.25 39.59 28.33 1.03 39.45 28.94 -0.72 41.79 27.69 -1.13 42.58 26.85 0.20 40.63 27.31 -0.23 40.03 25.96 2 0 -4.64-999 ?-999 ?-999 ? O2 EDO A 127s mPHE.A 98 -1.02 41.91 28.98 -0.63 41.19 29.56 -1.04 43.91 30.38 -0.04 43.49 30.96 -1.85 43.00 29.47 -3.07 42.47 30.24 3 0 -4.54-999 ?-999 ?-999 ? O2 EDO A 125s mLYS.A 99 -1.49 45.16 30.49 -2.25 45.37 29.88 -2.01 46.64 32.34 -3.00 47.20 31.87 -0.91 46.12 31.42 -0.27 47.28 30.67 2 0 -3.80-999 ?-999 ?-999 ? O2 EDO A 125s mPHE^A 100 -1.83 46.45 33.64 -0.95 46.03 33.87 -2.28 47.83 35.66 -1.12 47.75 36.05 -2.82 46.83 34.64 -3.29 45.60 35.44 3 0 7.49-999 ?-999 ?-999 ? O2 EDO A 125 mSER^A 101 -3.14 48.74 36.10 -3.95 48.84 35.52 -3.96 49.13 38.33 -5.16 49.29 38.08 -2.91 49.52 37.30 -2.99 51.02 37.01 2 0 7.99-999 ?-999 ?-999 ? C2 EDO D 126 mASP^A 102 -3.52 48.58 39.46 -2.52 48.53 39.52 -4.43 49.08 41.67 -3.38 49.56 42.11 -4.41 48.10 40.51 -3.94 46.75 41.07 2 0 10.05-999 ?-999 ?-999 ? O2 EDO C 125 mLEU^A 103 -5.63 49.35 42.16 -6.38 48.95 41.64 -6.51 49.26 44.39 -7.48 48.58 44.07 -5.82 50.14 43.36 -6.66 51.38 43.05 3 0 9.02-999 ?-999 ?-999 ? O1 EDO C 125 mPHE^A 104 -6.01 49.28 45.62 -5.29 49.97 45.76 -6.87 49.13 47.93 -6.31 50.17 48.25 -6.47 48.38 46.67 -5.35 47.40 47.06 3 0 11.47-999 ?-999 ?-999 ? O1 EDO C 125 mLEU^A 105 -7.85 48.58 48.63 -8.35 47.87 48.14 -7.93 47.75 50.86 -8.37 46.65 50.50 -8.15 48.98 50.00 -9.59 49.49 50.13 3 0 13.48-999 ?-999 ?-999 ? O1 EDO C 125 mLEU^A 106 -7.22 47.92 51.97 -6.95 48.86 52.15 -7.39 47.01 54.25 -7.56 48.14 54.70 -6.88 46.80 52.83 -5.36 46.60 52.88 3 0 15.55-999 ?-999 ?-999 ? O1 EDO A 126 mLEU^A 107 -7.62 45.90 54.95 -7.44 45.05 54.45 -7.23 45.02 57.17 -6.99 43.88 56.80 -8.09 45.95 56.32 -9.55 45.51 56.40 3 0 15.13-999 ?-999 ?-999 ? CL CL D 125 mLYS^A 108 -6.76 45.53 58.30 -6.95 46.51 58.43 -7.03 43.94 60.09 -7.42 44.34 61.18 -6.03 44.72 59.26 -5.16 45.60 60.16 2 0 17.27-999 ?-999 ?-999 ? CL CL D 125 mLEU^A 109 -7.47 42.81 59.53 -7.05 42.60 58.65 -7.86 41.13 61.27 -7.07 40.22 61.01 -8.48 41.97 60.16 -9.13 41.07 59.12 3 0 17.14-999 ?-999 ?-999 ? O1 EDO A 126 mASP.A 110 -8.21 41.46 62.51 -8.81 42.26 62.57 -6.24 40.64 63.73 -5.67 39.62 64.10 -7.76 40.70 63.67 -8.34 39.28 63.65 2 0 19.95-999 ?-999 ?-999 ? CL CL D 125 mGLY.A 111 -5.59 41.74 63.35 -6.18 42.47 63.01 -3.40 41.41 62.20 -2.17 41.53 62.14 -4.15 41.85 63.44-999.99-999.99-999.99 1 0 21.18-999 ?-999 ?-999 ? CL CL D 125 mLYS^A 112 -4.12 40.91 61.20 -5.10 40.87 61.39 -4.12 41.24 58.77 -5.34 41.37 58.68 -3.52 40.48 59.95 -3.71 38.97 59.76 2 0 19.51-999 ?-999 ?-999 ? O2 EDO A 126 mTRP^A 113 -3.27 41.72 57.87 -2.31 41.50 58.05 -4.34 41.64 55.63 -3.90 40.52 55.38 -3.73 42.50 56.72 -2.59 43.33 56.14 3 0 17.95-999 ?-999 ?-999 ? O2 EDO A 126 mTHR^A 114 -5.37 42.17 54.98 -5.64 43.08 55.31 -6.72 42.47 52.96 -7.15 43.54 53.38 -6.05 41.47 53.89 -7.10 40.48 54.42 2 0 14.27-999 ?-999 ?-999 ? O2 EDO A 126 mILE^A 115 -6.81 42.12 51.68 -6.44 41.21 51.48 -8.92 42.86 50.69 -9.45 41.77 50.53 -7.40 43.00 50.68 -6.88 42.65 49.27 3 0 12.32-999 ?-999 ?-999 ? O1 EDO A 126 mVAL^A 116 -9.61 43.98 50.91 -9.05 44.79 51.06 -11.65 44.50 49.60 -12.76 44.12 49.21 -11.07 43.97 50.91 -11.65 44.79 52.09 3 0 10.20-999 ?-999 ?-999 ? O1 EDO A 126 mASN^A 117 -10.92 45.37 48.92 -10.02 45.56 49.31 -10.33 46.07 46.62 -9.15 46.21 46.92 -11.41 45.97 47.69 -11.96 47.37 47.98 2 0 10.50-999 ?-999 ?-999 ? O1 EDO A 126 mLYS^A 118 -10.75 45.99 45.36 -11.73 45.84 45.26 -10.54 46.74 43.05 -11.62 46.32 42.67 -9.83 46.13 44.24 -9.23 44.78 43.84 2 0 11.72-999 ?-999 ?-999 ? O1 EDO A 126 mVAL^A 119 -9.91 47.76 42.48 -9.14 48.12 43.00 -9.11 48.30 40.30 -7.99 48.26 40.78 -10.34 48.30 41.20 -10.95 49.71 41.34 3 0 13.57-999 ?-999 ?-999 ? O1 EDO C 125 mPHE^A 120 -9.32 48.29 38.99 -10.28 48.27 38.71 -8.48 49.08 36.80 -9.64 49.34 36.46 -8.19 48.30 38.08 -7.76 46.87 37.74 3 0 11.68-999 ?-999 ?-999 ? O1 EDO D 126 mHIS^A 121 -7.41 49.47 36.13 -6.54 49.34 36.62 -6.64 49.21 33.83 -5.48 48.92 34.10 -7.49 50.04 34.79 -7.02 51.49 34.78 3 0 9.56-999 ?-999 ?-999 ? O1 EDO D 126 mLEU^A 122 -7.24 48.81 32.72 -8.22 49.02 32.68 -6.07 49.16 30.64 -6.88 49.85 30.03 -6.52 48.13 31.66 -7.40 47.08 30.99 3 0 9.32-999 ?-999 ?-999 ? O2 EDO A 125 mHIS.A 123 -4.76 49.28 30.49 -4.22 48.62 31.02 -4.35 49.93 28.14 -4.16 48.78 27.73 -4.17 50.28 29.61 -2.69 50.45 29.93 3 0 7.93-999 ?-999 ?-999 ? O2 EDO A 125 mALA.A 124 -4.72 50.94 27.34 -4.86 51.80 27.83 -3.56 50.73 25.20 -2.59 51.32 25.69 -4.91 50.77 25.91 -5.76 51.91 25.35 2 0 8.61-999 ?-999 ?-999 ? C1 EDO A 127 mGLY.B 0 6.92 67.24 72.28 6.97 68.00 72.93 5.70 66.31 70.35 4.55 66.47 70.74 6.84 66.10 71.32-999.99-999.99-999.99 1 0 5.34-999 ?-999 ?-999 ? O1 EDO B 125 mMETB 1 6.03 66.32 69.06 7.00 66.12 68.88 4.39 65.29 67.56 5.02 64.24 67.48 5.05 66.59 68.02 5.74 67.29 66.84 2 0 -3.96-999 ?-999 ?-999 ? O1 EDO B 125s mSER.B 2 3.10 65.38 67.28 2.69 66.27 67.49 2.34 64.38 65.20 2.36 65.49 64.66 2.36 64.26 66.72 0.93 64.24 67.27 2 0 5.99-999 ?-999 ?-999 ? C2 EDO B 125 mVAL.B 3 2.30 63.24 64.51 2.32 62.41 65.07 0.82 62.95 62.56 0.59 62.82 61.36 2.23 63.24 63.05 3.20 62.22 62.42 3 0 8.21-999 ?-999 ?-999 ? O2 EDO B 125 mLYS.B 4 -0.12 62.84 63.49 0.21 62.87 64.43 -1.93 63.82 62.19 -1.81 65.00 62.52 -1.52 62.69 63.14 -2.40 62.70 64.39 2 0 9.75-999 ?-999 ?-999 ? C2 EDO B 125 mVAL.B 5 -2.40 63.46 61.00 -2.48 62.47 60.87 -3.97 65.25 60.42 -5.05 64.69 60.62 -2.75 64.45 59.98 -3.03 63.78 58.61 3 0 10.69-999 ?-999 ?-999 ? O2 EDO B 125 mSER~B 6 -3.80 66.57 60.56 -2.89 66.88 60.30 -5.37 68.40 59.97 -4.62 68.80 59.07 -4.86 67.45 61.05 -4.34 68.28 62.22 2 0 10.10-999 ?-999 ?-999 ? O2 EDO B 125 mVAL~B 7 -6.64 68.79 60.08 -7.13 68.37 60.84 -6.48 71.10 59.20 -6.51 71.86 58.24 -7.22 69.76 59.15 -8.72 70.00 59.46 3 0 12.64-999 ?-999 ?-999 ? O2 EDO B 125 mASP~B 8 -5.82 71.37 60.31 -5.87 70.65 61.01 -3.91 72.69 59.52 -3.72 73.70 58.83 -5.09 72.62 60.49 -4.59 72.72 61.93 2 0 10.28-999 ?-999 ?-999 ? O2 EDO B 125 mASP~B 9 -3.12 71.63 59.46 -3.40 70.87 60.05 -2.37 71.50 57.12 -1.70 72.06 56.24 -1.96 71.59 58.58 -1.04 70.43 58.97 2 0 9.40-999 ?-999 ?-999 ? O2 EDO B 125 mILE~B 10 -3.46 70.79 56.85 -3.86 70.33 57.65 -4.43 72.09 55.02 -4.36 72.37 53.83 -4.01 70.71 55.51 -5.24 69.79 55.47 3 0 13.05-999 ?-999 ?-999 ? O2 EDO B 125 mASP~B 11 -4.84 72.95 55.95 -4.82 72.59 56.88 -4.13 75.28 55.48 -4.24 76.29 54.78 -5.29 74.29 55.61 -6.28 74.81 56.66 2 0 14.18-999 ?-999 ?-999 ? O2 EDO B 125 mGLY~B 12 -3.02 74.99 56.15 -3.06 74.16 56.71 -1.11 75.59 54.76 -0.61 76.51 54.12 -1.84 75.84 56.06-999.99-999.99-999.99 1 0 12.63-999 ?-999 ?-999 ? O2 EDO B 125 mILE~B 13 -1.05 74.32 54.38 -1.49 73.68 55.02 -1.22 74.33 51.95 -0.67 74.67 50.90 -0.41 73.89 53.15 -0.23 72.37 53.13 3 0 14.17-999 ?-999 ?-999 ? O2 EDO B 125 mTHR~B 14 -2.54 74.31 52.09 -2.87 73.96 52.97 -3.27 76.29 50.88 -3.31 76.82 49.77 -3.42 74.77 51.03 -4.90 74.41 51.31 2 0 17.27-999 ?-999 ?-999 ? O2 EDO B 125 mGLU~B 15 -3.08 76.97 52.01 -3.11 76.40 52.83 -1.66 78.82 51.17 -1.79 79.63 50.25 -2.85 78.41 52.03 -2.61 78.89 53.46 2 0 17.45-999 ?-999 ?-999 ? O2 EDO B 125 mVAL~B 16 -0.50 78.25 51.49 -0.54 77.58 52.22 0.68 78.21 49.32 1.15 78.95 48.45 0.74 78.62 50.80 1.98 77.98 51.46 3 0 17.77-999 ?-999 ?-999 ? O2 EDO B 125 mLEU~B 17 0.09 77.06 49.05 -0.26 76.57 49.85 -0.96 77.47 46.87 -0.78 77.62 45.66 -0.04 76.57 47.68 -0.57 75.13 47.67 3 0 19.58-999 ?-999 ?-999 ? C1 EDO C 125 mASN~B 18 -1.94 78.08 47.53 -1.99 77.83 48.50 -2.13 80.33 46.52 -2.49 80.98 45.53 -2.84 79.03 46.89 -4.03 79.33 47.81 2 0 22.12-999 ?-999 ?-999 ? O2 EDO B 125 mVAL~B 19 -1.15 80.72 47.31 -0.99 80.13 48.11 0.40 81.74 45.74 0.68 82.69 45.02 -0.38 81.93 47.03 0.61 82.25 48.17 3 0 22.77-999 ?-999 ?-999 ? O2 EDO B 125 mTYR~B 20 0.76 80.49 45.46 0.45 79.82 46.13 0.62 80.08 43.06 0.92 80.67 42.01 1.53 80.14 44.28 2.24 78.80 44.50 3 0 22.56-999 ?-999 ?-999 ? C1 EDO C 125 mMETB 21 -0.51 79.39 43.21 -0.61 78.98 44.11 -2.07 80.59 41.73 -2.29 80.86 40.55 -1.49 79.24 42.14 -2.62 78.30 42.59 2 0 21.77-999 ?-999 ?-999 ? C1 EDO C 125 mASN~B 22 -2.30 81.44 42.72 -2.06 81.10 43.62 -1.87 83.67 41.77 -2.23 84.45 40.88 -2.87 82.76 42.47 -3.33 83.40 43.79 2 0 25.41-999 ?-999 ?-999 ? O1 EDO D 126 mALA~B 23 -0.60 83.57 42.17 -0.45 82.91 42.91 0.72 83.90 40.17 1.16 84.66 39.30 0.45 84.39 41.58 1.71 84.32 42.41 2 0 26.79-999 ?-999 ?-999 ? C1 EDO C 125 mALA~B 24 0.46 82.62 39.94 0.11 82.12 40.73 -0.42 82.49 37.66 -0.23 82.47 36.44 0.66 82.02 38.63 0.65 80.51 38.74 2 0 24.08-999 ?-999 ?-999 ? C1 EDO D 126 mGLU~B 25 -1.55 82.92 38.21 -1.55 82.93 39.21 -2.77 84.85 37.21 -3.10 85.33 36.12 -2.69 83.33 37.39 -3.99 82.82 38.01 2 0 25.08-999 ?-999 ?-999 ? O1 EDO D 126 mSER~B 26 -2.45 85.60 38.26 -2.02 85.09 39.01 -1.59 87.86 38.92 -1.69 89.08 39.01 -2.73 87.03 38.31 -4.01 87.30 39.12 2 0 28.85-999 ?-999 ?-999 ? O1 EDO D 126 mGLY~B 27 -0.52 87.19 39.35 -0.51 86.22 39.12 1.86 87.92 39.40 2.01 87.42 38.28 0.52 87.87 40.11-999.99-999.99-999.99 1 0 30.06-999 ?-999 ?-999 ? C1 EDO D 126 mTHR~B 28 2.84 88.54 40.06 2.56 88.90 40.95 5.09 87.60 40.13 4.64 86.79 40.95 4.18 88.66 39.51 4.78 90.05 39.80 2 0 31.19-999 ?-999 ?-999 ? C1 EDO D 126 mGLY~B 29 6.36 87.60 39.74 6.59 88.32 39.08 7.63 86.87 41.72 7.93 85.94 42.46 7.31 86.63 40.26-999.99-999.99-999.99 1 0 29.77-999 ?-999 ?-999 ? C1 EDO C 125 mGLU~B 30 7.58 88.14 42.13 7.33 88.79 41.41 6.69 88.13 44.42 6.90 87.77 45.58 7.85 88.53 43.51 8.08 90.04 43.60 2 0 29.53-999 ?-999 ?-999 ? O2 EDO B 125 mGLU~B 31 5.47 88.19 43.89 5.44 88.54 42.95 4.27 86.25 44.76 3.81 85.70 45.76 4.29 87.77 44.63 3.01 88.27 43.95 2 0 27.81-999 ?-999 ?-999 ? O2 EDO B 125 mMETB 32 4.79 85.58 43.72 5.08 86.16 42.97 5.96 83.70 44.73 5.85 82.64 45.35 4.90 84.13 43.72 5.25 83.64 42.31 2 0 26.55-999 ?-999 ?-999 ? O2 EDO B 125 mSER~B 33 6.98 84.53 44.89 6.92 85.35 44.31 7.60 84.13 47.26 8.26 83.50 48.08 8.08 84.28 45.82 9.10 85.42 45.72 2 0 25.30-999 ?-999 ?-999 ? O2 EDO B 125 mALA.B 34 6.44 84.72 47.55 6.00 85.15 46.77 5.58 83.31 49.40 5.48 83.07 50.61 5.88 84.72 48.90 4.62 85.58 48.94 2 0 22.73-999 ?-999 ?-999 ? O2 EDO B 125 mALA.B 35 5.44 82.37 48.47 5.59 82.69 47.53 6.34 80.10 48.92 6.22 78.91 49.19 5.11 81.00 48.82 4.13 80.43 47.79 2 0 20.61-999 ?-999 ?-999 ? O2 EDO B 125 mPHE^B 36 7.52 80.67 48.69 7.48 81.66 48.57 9.79 80.35 49.65 9.90 81.55 49.95 8.75 79.89 48.63 9.36 79.96 47.23 3 0 20.93-999 ?-999 ?-999 ? O2 EDO B 125 mHIS^B 37 10.55 79.39 50.15 10.27 78.47 49.87 12.73 80.45 50.27 12.76 80.45 49.04 11.69 79.64 51.02 12.28 78.31 51.46 3 0 19.90-999 ?-999 ?-999 ? O2 EDO B 125 mLYS^B 38 13.60 81.14 51.00 13.48 81.03 51.99 15.57 81.14 49.54 16.16 81.63 48.58 14.62 81.98 50.39 15.41 82.73 51.47 2 0 22.87-999 ?-999 ?-999 ? O2 EDO B 125 mASP^B 39 15.70 79.86 49.90 15.09 79.58 50.64 15.95 77.81 48.56 16.50 76.71 48.46 16.66 78.97 49.25 17.64 78.42 50.29 2 0 23.52-999 ?-999 ?-999 ? O2 EDO B 125 mALA^B 40 14.74 78.06 48.08 14.40 78.98 48.27 14.67 76.70 46.02 15.49 77.47 45.51 13.98 77.05 47.34 12.57 77.55 47.08 2 0 23.00-999 ?-999 ?-999 ? O2 EDO B 125 mTHR^B 41 14.34 75.53 45.47 13.66 75.00 45.98 13.89 74.67 43.20 12.74 74.39 43.55 14.94 75.08 44.22 15.90 73.89 44.43 2 0 22.34-999 ?-999 ?-999 ? C1 EDO C 125 mILE^B 42 14.29 74.63 41.93 15.24 74.92 41.79 14.21 73.53 39.74 15.15 74.09 39.19 13.41 74.21 40.85 12.60 75.41 40.28 3 0 20.76-999 ?-999 ?-999 ? C1 EDO C 125 mPHE^B 43 13.83 72.29 39.44 13.12 71.92 40.05 13.28 71.21 37.34 12.13 71.01 37.74 14.40 71.54 38.33 15.06 70.25 38.81 3 0 19.78-999 ?-999 ?-999 ? C1 EDO C 125 mGLY^B 44 13.61 71.17 36.05 14.57 71.35 35.85 13.14 70.97 33.62 14.03 71.76 33.33 12.61 70.87 35.03-999.99-999.99-999.99 1 0 18.18-999 ?-999 ?-999 ? O2 EDO D 126 mTYR^B 45 12.58 70.15 32.73 11.87 69.56 33.11 12.02 70.92 30.46 10.80 70.83 30.61 12.99 70.14 31.33 13.05 68.69 30.82 3 0 18.71-999 ?-999 ?-999 ? O2 EDO D 126 mVAL^B 46 12.57 71.70 29.53 13.54 71.87 29.66 12.37 71.66 27.15 13.33 72.20 26.59 11.79 72.24 28.43 11.83 73.78 28.39 3 0 20.43-999 ?-999 ?-999 ? C1 EDO D 126 mGLY.B 47 11.81 70.55 26.71 10.97 70.28 27.19 13.50 68.94 26.14 13.34 68.28 27.17 12.37 69.80 25.61-999.99-999.99-999.99 1 0 20.44-999 ?-999 ?-999 ? C1 EDO D 126 mASP.B 48 14.63 68.96 25.45 14.61 69.55 24.64 16.68 68.97 26.81 17.57 68.41 27.45 15.80 68.18 25.86 16.61 67.77 24.62 2 0 21.86-999 ?-999 ?-999 ? O2 EDO D 126 mLYS^B 49 16.44 70.28 26.90 15.67 70.60 26.36 16.70 71.25 29.13 15.49 71.38 29.31 17.27 71.15 27.72 17.35 72.55 27.11 2 0 23.63-999 ?-999 ?-999 ? O2 EDO D 126 mLEU^B 50 17.58 71.16 30.12 18.51 70.96 29.83 17.15 72.83 31.84 18.05 73.36 32.49 17.18 71.34 31.52 18.17 70.62 32.45 3 0 22.45-999 ?-999 ?-999 ? O2 EDO D 126 mALA^B 51 16.09 73.50 31.38 15.41 72.91 30.94 16.06 75.40 32.97 16.66 76.43 33.26 15.95 74.95 31.52 14.62 75.40 30.93 2 0 23.98-999 ?-999 ?-999 ? O2 EDO D 126 mPHE^B 52 15.46 74.63 33.87 14.96 73.86 33.48 16.46 73.91 35.96 16.18 72.71 35.98 15.53 74.91 35.29 14.14 74.87 35.92 3 0 23.09-999 ?-999 ?-999 ? O2 EDO D 126 mASN^B 53 17.55 74.41 36.52 17.60 75.41 36.52 19.00 73.92 38.50 20.13 73.67 38.91 18.59 73.54 37.07 19.81 73.53 36.15 2 0 24.23-999 ?-999 ?-999 ? O2 EDO D 126 mGLY^B 54 18.08 74.51 39.25 17.23 74.75 38.77 17.73 76.10 41.13 16.74 76.11 41.85 18.32 74.79 40.65-999.99-999.99-999.99 1 0 24.42-999 ?-999 ?-999 ? C1 EDO C 125 mPRO^B 55 18.37 77.21 40.74 19.12 77.05 40.10 16.49 78.84 41.10 15.93 78.71 40.01 17.98 78.55 41.22 18.78 79.49 40.31 3 0 26.95-999 ?-999 ?-999 ? C1 EDO C 125 mILE~B 56 15.85 79.20 42.21 16.43 79.21 43.03 14.27 80.96 41.62 13.17 81.36 41.22 14.44 79.56 42.19 13.81 79.48 43.60 3 0 25.69-999 ?-999 ?-999 ? C1 EDO C 125 mLYS~B 57 15.36 81.71 41.58 16.16 81.31 42.03 14.85 82.86 39.51 14.15 83.74 39.01 15.37 83.01 40.94 16.79 83.57 40.91 2 0 29.19-999 ?-999 ?-999 ? C1 EDO C 125 mASP~B 58 15.19 81.75 38.87 15.71 81.10 39.43 13.33 81.42 37.26 12.82 81.85 36.23 14.84 81.50 37.47 15.49 80.20 36.97 2 0 27.92-999 ?-999 ?-999 ? O2 EDO D 126 mLEU~B 59 12.62 80.86 38.24 13.16 80.53 39.01 10.51 82.12 38.16 9.63 82.40 37.35 11.17 80.74 38.16 10.64 79.90 39.32 3 0 25.52-999 ?-999 ?-999 ? O2 EDO D 126 mTYR~B 60 10.95 82.97 39.08 11.67 82.62 39.67 10.73 85.16 37.96 9.95 86.01 37.54 10.40 84.32 39.19 10.93 85.01 40.44 3 0 28.51-999 ?-999 ?-999 ? C1 EDO C 125 mASP~B 61 11.90 84.92 37.38 12.46 84.24 37.85 11.44 85.21 34.99 11.02 86.04 34.19 12.31 85.62 36.17 13.78 85.31 35.85 2 0 30.43-999 ?-999 ?-999 ? O2 EDO D 126 mTRP~B 62 11.17 83.91 34.90 11.52 83.35 35.65 8.95 83.73 33.86 8.24 83.76 32.85 10.42 83.38 33.77 10.58 81.86 33.69 3 0 27.80-999 ?-999 ?-999 ? C1 EDO D 126 mHIS~B 63 8.47 84.00 35.07 9.14 83.97 35.81 6.82 85.81 35.02 5.71 86.22 34.69 7.07 84.32 35.26 6.61 83.92 36.66 3 0 27.40-999 ?-999 ?-999 ? C1 EDO D 126 mASN~B 64 7.87 86.61 35.19 8.69 86.15 35.55 7.85 88.23 33.37 7.11 89.05 32.83 7.80 88.02 34.88 8.94 88.78 35.55 2 0 31.16-999 ?-999 ?-999 ? C1 EDO D 126 mSER~B 65 8.72 87.48 32.70 9.28 86.89 33.28 7.57 86.99 30.58 6.96 87.64 29.74 8.83 87.54 31.25 10.05 86.74 30.77 2 0 31.29-999 ?-999 ?-999 ? C1 EDO D 126 mASN~B 66 7.20 85.77 30.97 7.77 85.38 31.69 4.75 85.79 30.73 3.80 85.76 29.94 6.06 85.08 30.39 6.02 83.64 30.88 2 0 28.29-999 ?-999 ?-999 ? C1 EDO D 126 mGLY~B 67 4.70 86.41 31.90 5.55 86.38 32.42 2.51 86.14 33.00 2.68 84.92 32.94 3.50 87.09 32.36-999.99-999.99-999.99 1 0 29.41-999 ?-999 ?-999 ? C1 EDO D 126 mPRO.B 68 1.45 86.69 33.61 1.44 87.69 33.58 -0.40 85.03 33.30 -0.71 85.47 32.19 0.41 85.90 34.27 -0.50 86.97 34.91 3 0 27.74-999 ?-999 ?-999 ? C1 EDO D 126 mALA.B 69 -0.73 83.82 33.73 -0.36 83.58 34.63 -3.02 83.07 33.34 -3.52 82.32 34.17 -1.56 82.92 32.93 -1.11 81.48 33.10 2 0 24.77-999 ?-999 ?-999 ? O1 EDO D 126 mLYS.B 70 -3.68 84.06 32.76 -3.17 84.53 32.04 -6.01 83.24 32.99 -7.00 83.14 33.70 -5.05 84.41 33.15 -5.54 85.60 32.33 2 0 26.30-999 ?-999 ?-999 ? O1 EDO D 126 mASN.B 71 -5.69 82.33 32.06 -4.80 82.48 31.62 -6.24 79.91 32.42 -6.86 78.88 32.15 -6.59 81.23 31.73 -6.62 81.02 30.21 2 0 23.54-999 ?-999 ?-999 ? O1 EDO D 126 mVAL.B 72 -5.25 79.93 33.30 -4.87 80.83 33.50 -5.80 78.12 34.88 -6.43 78.86 35.65 -4.77 78.69 33.92 -3.44 78.88 34.67 3 0 20.54-999 ?-999 ?-999 ? O1 EDO D 126 mGLN^B 73 -5.98 76.81 34.82 -5.51 76.37 34.06 -5.86 75.19 36.58 -5.21 74.31 36.02 -6.80 76.08 35.78 -7.86 75.23 35.07 2 0 18.22-999 ?-999 ?-999 ? O1 EDO D 126 mSER^B 74 -5.78 75.46 37.88 -6.40 76.17 38.20 -5.60 74.00 39.86 -6.62 74.47 40.34 -4.85 74.74 38.75 -3.85 75.73 39.35 2 0 16.87-999 ?-999 ?-999 ? O1 EDO D 126 mARG^B 75 -5.07 72.85 40.27 -4.20 72.62 39.84 -4.71 71.23 42.09 -3.82 70.58 41.54 -5.73 72.00 41.26 -6.64 70.99 40.57 2 0 15.14-999 ?-999 ?-999 ? O1 EDO D 126 mILE^B 76 -4.84 71.29 43.42 -5.49 71.97 43.74 -4.65 69.00 44.23 -5.86 68.82 44.30 -4.07 70.41 44.29 -4.11 70.89 45.76 3 0 13.78-999 ?-999 ?-999 ? O1 EDO C 125 mTHR^B 77 -3.79 67.99 44.10 -2.83 68.26 44.08 -3.73 65.73 45.14 -4.26 64.66 45.38 -4.25 66.61 44.01 -3.88 65.97 42.65 2 0 10.24-999 ?-999 ?-999 ? O1 EDO C 125 mASN^B 78 -2.70 66.20 45.85 -2.37 67.10 45.58 -1.46 66.26 47.99 -0.60 67.09 47.69 -2.13 65.41 46.93 -1.13 64.38 46.38 2 0 9.32-999 ?-999 ?-999 ? O1 EDO C 125 mILE^B 79 -1.88 66.06 49.22 -2.69 65.48 49.29 -0.85 65.50 51.30 -1.72 64.92 51.96 -1.21 66.64 50.37 -2.10 67.65 51.10 3 0 11.97-999 ?-999 ?-999 ? C1 EDO C 125 mASP^B 80 0.44 65.16 51.33 1.01 65.67 50.69 1.76 64.78 53.33 2.86 65.28 53.10 0.94 64.13 52.22 1.80 63.13 51.43 2 0 11.38-999 ?-999 ?-999 ? C2 EDO C 125 mILE^B 81 1.22 64.78 54.55 0.37 64.26 54.62 2.40 64.58 56.72 1.77 63.60 57.11 1.84 65.50 55.66 0.83 66.43 56.34 3 0 12.07-999 ?-999 ?-999 ? O2 EDO B 125 mVAL^B 82 3.60 64.90 57.21 4.04 65.66 56.73 4.98 65.15 59.22 6.19 65.33 59.04 4.18 64.19 58.34 5.04 62.99 57.89 3 0 10.48-999 ?-999 ?-999 ? O2 EDO B 125 mGLY.B 83 4.28 65.79 60.15 3.30 65.62 60.11 5.38 67.96 60.59 4.59 68.87 60.38 4.91 66.63 61.15-999.99-999.99-999.99 1 0 6.97-999 ?-999 ?-999 ? O2 EDO B 125 mTHR.B 84 6.68 68.04 60.34 7.18 67.18 60.45 7.53 69.39 58.43 7.83 70.47 57.92 7.32 69.29 59.94 8.69 69.45 60.62 2 0 7.97-999 ?-999 ?-999 ? O2 EDO B 125 mVAL^B 85 7.42 68.27 57.72 7.21 67.46 58.26 6.37 67.69 55.58 5.52 67.08 56.22 7.59 68.28 56.27 8.86 67.51 55.83 3 0 11.46-999 ?-999 ?-999 ? O2 EDO B 125 mALA^B 86 6.28 67.90 54.28 7.04 68.40 53.88 5.47 67.39 52.03 6.39 68.06 51.58 5.14 67.42 53.51 3.93 68.32 53.76 2 0 13.56-999 ?-999 ?-999 ? O2 EDO B 125 mHIS^B 87 4.71 66.59 51.29 4.11 65.99 51.83 3.40 67.05 49.34 2.38 66.80 49.98 4.75 66.58 49.84 5.05 65.18 49.31 3 0 11.96-999 ?-999 ?-999 ? C1 EDO C 125 mALA^B 88 3.38 67.73 48.20 4.28 67.94 47.82 2.25 68.13 46.06 3.31 68.42 45.52 2.13 68.13 47.59 1.71 69.49 48.09 2 0 11.58-999 ?-999 ?-999 ? C1 EDO C 125 mARG^B 89 1.16 67.79 45.38 0.38 67.52 45.94 0.08 68.78 43.42 -0.98 68.90 44.04 1.15 67.82 43.92 0.90 66.42 43.36 2 0 10.24-999 ?-999 ?-999 ? C1 EDO C 125 mVAL^B 90 0.36 69.46 42.32 1.27 69.27 41.94 -0.59 70.18 40.21 0.45 69.98 39.59 -0.58 70.39 41.72 -0.20 71.86 42.04 3 0 12.91-999 ?-999 ?-999 ? C1 EDO C 125 mGLU^B 91 -1.78 70.22 39.61 -2.55 70.34 40.24 -2.34 71.43 37.57 -3.35 72.00 37.97 -1.92 70.09 38.17 -2.95 69.00 37.83 2 0 12.09-999 ?-999 ?-999 ? O1 EDO D 126 mALA^B 92 -1.56 71.93 36.62 -0.73 71.40 36.44 -2.23 72.86 34.46 -1.58 72.04 33.81 -1.90 73.16 35.91 -0.75 74.16 35.99 2 0 14.87-999 ?-999 ?-999 ? O1 EDO D 126 mGLU^B 93 -3.27 73.54 33.96 -3.77 74.08 34.63 -3.80 74.89 32.01 -4.22 75.79 32.73 -3.62 73.47 32.55 -4.88 72.63 32.34 2 0 15.47-999 ?-999 ?-999 ? O1 EDO D 126 mASN^B 94 -3.47 75.06 30.74 -3.17 74.23 30.27 -2.81 77.43 30.86 -3.25 78.58 30.93 -3.55 76.36 30.09 -4.99 76.78 29.85 2 0 18.86-999 ?-999 ?-999 ? O1 EDO D 126 mTRP^B 95 -1.68 77.06 31.46 -1.57 76.07 31.54 -0.03 78.61 30.71 1.01 78.11 30.27 -0.71 78.03 31.94 0.32 77.35 32.83 3 0 20.09-999 ?-999 ?-999 ? C1 EDO D 126 mTHR.B 96 -0.61 79.67 30.15 -1.35 80.06 30.69 -0.05 79.07 27.83 0.93 78.99 27.08 -0.17 80.20 28.86 1.17 80.96 28.97 2 0 22.94-999 ?-999 ?-999 ? C1 EDO D 126 mASN.B 97 -1.06 78.20 27.82 -1.76 78.41 28.50 -0.29 75.86 27.33 -0.30 74.82 26.67 -1.14 77.06 26.90 -0.77 77.49 25.47 2 0 20.65-999 ?-999 ?-999 ? C1 EDO D 126 mPHE^B 98 0.44 76.01 28.42 0.38 76.92 28.84 0.48 74.07 29.96 -0.41 74.56 30.65 1.26 74.93 28.95 2.52 75.47 29.63 3 0 18.07-999 ?-999 ?-999 ? C1 EDO D 126 mLYS^B 99 0.84 72.80 30.03 1.53 72.52 29.36 1.39 71.36 31.90 2.34 70.75 31.40 0.26 71.89 31.01 -0.44 70.73 30.31 2 0 14.42-999 ?-999 ?-999 ? C1 EDO D 126 mPHE^B 100 1.28 71.59 33.20 0.43 72.04 33.48 1.85 70.23 35.17 0.66 70.15 35.46 2.35 71.21 34.12 2.92 72.45 34.82 3 0 13.55-999 ?-999 ?-999 ? C1 EDO D 126 mSER^B 101 2.79 69.45 35.72 3.65 69.45 35.22 3.64 69.05 37.92 4.82 68.82 37.67 2.55 68.68 36.93 2.56 67.18 36.65 2 0 11.22-999 ?-999 ?-999 ? O2 EDO D 126 mASP^B 102 3.24 69.65 39.04 2.24 69.69 39.14 4.23 69.30 41.25 3.24 69.09 41.93 4.17 70.18 40.02 3.72 71.58 40.46 2 0 13.22-999 ?-999 ?-999 ? C1 EDO C 125 mLEU^B 103 5.42 68.79 41.54 6.13 69.00 40.86 6.47 68.85 43.72 7.57 69.29 43.41 5.66 68.01 42.74 6.41 66.72 42.38 3 0 11.35-999 ?-999 ?-999 ? C1 EDO C 125 mPHE^B 104 5.91 69.06 44.91 5.08 68.54 45.07 6.94 69.25 47.14 6.39 68.21 47.51 6.48 69.98 45.89 5.44 71.02 46.32 3 0 13.83-999 ?-999 ?-999 ? C1 EDO C 125 mLEU^B 105 7.96 69.81 47.79 8.44 70.51 47.27 8.21 70.67 50.01 8.72 71.72 49.65 8.33 69.42 49.15 9.75 68.87 49.20 3 0 15.22-999 ?-999 ?-999 ? C1 EDO C 125 mLEU^B 106 7.53 70.56 51.15 7.22 69.63 51.36 7.90 71.55 53.37 8.32 70.46 53.75 7.28 71.72 51.99 5.77 71.98 52.12 3 0 15.17-999 ?-999 ?-999 ? O2 EDO B 125 mLEU^B 107 7.95 72.66 54.10 7.53 73.45 53.66 7.75 73.64 56.32 7.34 74.72 55.89 8.56 72.71 55.42 10.00 73.20 55.30 3 0 12.57-999 ?-999 ?-999 ? O2 EDO B 125 mLYS^B 108 7.52 73.22 57.56 7.87 72.30 57.76 7.83 74.92 59.24 8.15 74.70 60.41 6.81 74.05 58.53 6.04 73.18 59.53 2 0 9.47-999 ?-999 ?-999 ? O2 EDO B 125 mLEU^B 109 8.35 75.90 58.52 7.97 75.97 57.59 8.82 77.70 60.13 8.19 78.72 59.85 9.38 76.80 59.03 9.94 77.65 57.89 3 0 11.59-999 ?-999 ?-999 ? O2 EDO B 125 mASP.B 110 9.06 77.31 61.38 9.55 76.44 61.45 7.11 78.22 62.59 6.57 79.28 62.93 8.64 78.11 62.53 9.27 79.50 62.47 2 0 10.16-999 ?-999 ?-999 ? O2 EDO B 125 mGLY.B 111 6.43 77.13 62.25 6.99 76.37 61.93 4.25 77.56 61.11 3.02 77.54 61.06 4.98 77.08 62.35-999.99-999.99-999.99 1 0 7.91-999 ?-999 ?-999 ? O2 EDO B 125 mLYS^B 112 5.01 77.99 60.11 5.99 77.95 60.29 4.91 77.65 57.68 6.10 77.64 57.34 4.43 78.48 58.86 4.78 79.96 58.65 2 0 11.04-999 ?-999 ?-999 ? O2 EDO B 125 mTRP^B 113 3.98 76.95 57.04 3.06 77.05 57.41 4.82 76.94 54.72 4.32 78.04 54.45 4.31 76.11 55.89 3.09 75.30 55.46 3 0 12.02-999 ?-999 ?-999 ? O2 EDO B 125 mTHR^B 114 5.84 76.41 54.04 6.14 75.52 54.40 7.08 76.03 51.97 7.58 75.00 52.42 6.44 77.07 52.89 7.50 78.11 53.31 2 0 15.44-999 ?-999 ?-999 ? O2 EDO B 125 mILE^B 115 7.07 76.33 50.67 6.67 77.22 50.46 9.11 75.57 49.53 9.62 76.64 49.19 7.60 75.43 49.65 6.98 75.71 48.27 3 0 18.12-999 ?-999 ?-999 ? O2 EDO B 125 mVAL^B 116 9.81 74.47 49.79 9.26 73.66 50.00 11.83 73.82 48.49 12.97 74.07 48.12 11.27 74.46 49.76 11.86 73.73 51.01 3 0 19.06-999 ?-999 ?-999 ? O2 EDO B 125 mASN^B 117 11.02 73.01 47.81 10.10 72.92 48.20 10.38 72.20 45.55 9.22 71.98 45.87 11.48 72.34 46.60 12.02 70.94 46.95 2 0 18.41-999 ?-999 ?-999 ? C1 EDO C 125 mLYS^B 118 10.77 72.33 44.28 11.74 72.53 44.16 10.45 71.47 41.99 11.52 71.86 41.53 9.82 72.17 43.19 9.28 73.54 42.76 2 0 16.98-999 ?-999 ?-999 ? C1 EDO C 125 mVAL^B 119 9.77 70.44 41.49 9.02 70.13 42.06 8.87 69.81 39.35 7.76 69.81 39.88 10.13 69.85 40.21 10.71 68.42 40.37 3 0 15.43-999 ?-999 ?-999 ? C1 EDO C 125 mPHE^B 120 9.02 69.79 38.04 9.97 69.77 37.71 8.09 69.08 35.86 9.22 68.90 35.41 7.86 69.82 37.17 7.42 71.26 36.89 3 0 14.30-999 ?-999 ?-999 ? O2 EDO D 126 mHIS^B 121 6.99 68.65 35.26 6.14 68.82 35.76 6.06 68.70 33.03 4.89 68.89 33.37 7.02 67.99 33.96 6.64 66.51 34.09 3 0 12.71-999 ?-999 ?-999 ? O2 EDO D 126 mLEU^B 122 6.56 69.11 31.86 7.54 68.93 31.75 5.19 68.75 29.85 5.91 68.22 29.01 5.75 69.77 30.84 6.59 70.80 30.08 3 0 14.29-999 ?-999 ?-999 ? C1 EDO D 126 mHIS.B 123 3.89 68.49 29.95 3.40 69.08 30.59 3.32 67.67 27.67 3.11 68.78 27.20 3.26 67.43 29.18 1.81 67.26 29.63 3 0 12.01-999 ?-999 ?-999 ? C1 EDO D 126 mALA.B 124 3.63 66.60 26.94 3.77 65.77 27.46 2.40 66.99 24.83 1.36 66.48 25.24 3.74 66.67 25.48 4.28 65.36 24.94 2 0 13.98-999 ?-999 ?-999 ? C1 EDO D 126 mGLY.C 0 8.84 64.94 23.32 9.15 65.01 22.38 8.30 63.38 25.21 8.27 62.46 24.40 8.37 64.82 24.74-999.99-999.99-999.99 1 0 15.86-999 ?-999 ?-999 ? C1 EDO D 126 mMETC 1 8.25 63.20 26.52 8.28 64.04 27.06 6.77 61.60 27.64 6.11 62.50 28.17 8.18 61.87 27.10 9.22 61.71 28.22 2 0 13.14-999 ?-999 ?-999 ? C1 EDO D 126 mSER.C 2 6.31 60.36 27.48 6.91 59.77 26.95 5.12 59.84 29.57 6.19 59.60 30.12 5.04 59.92 28.04 4.67 58.55 27.48 2 0 9.89-999 ?-999 ?-999 ? C1 EDO D 126 mVAL.C 3 3.99 60.06 30.25 3.19 60.26 29.68 3.38 58.71 32.23 3.30 58.49 33.44 3.97 60.01 31.72 3.19 61.18 32.35 3 0 6.72-999 ?-999 ?-999 ? C1 EDO D 126 mLYS.C 4 2.94 57.86 31.31 2.98 58.19 30.37 3.49 55.87 32.55 4.67 55.83 32.19 2.44 56.54 31.68 2.15 55.71 30.42 2 0 5.58-999 ?-999 ?-999 ? C1 EDO D 126 mVAL.C 5 3.08 55.35 33.70 2.09 55.40 33.84 4.47 53.38 34.19 3.65 52.51 33.90 4.01 54.77 34.64 3.40 54.69 36.05 3 0 -5.37-999 ?-999 ?-999 ? O2 EDO D 126s mSER~C 6 5.78 53.18 34.15 6.34 53.96 34.45 7.10 51.24 34.81 7.61 51.90 35.71 6.33 51.92 33.69 7.25 52.14 32.49 2 0 6.74-999 ?-999 ?-999 ? O1 EDO A 125 mVAL~C 7 7.18 49.91 34.75 6.65 49.51 34.00 9.45 49.50 35.57 10.21 49.41 36.54 7.98 49.13 35.69 7.83 47.61 35.42 3 0 7.73-999 ?-999 ?-999 ? O1 EDO A 125 mASP~C 8 9.86 49.92 34.37 9.14 49.94 33.68 11.65 51.51 34.95 12.72 51.51 35.58 11.24 50.30 34.12 11.42 50.62 32.63 2 0 8.75-999 ?-999 ?-999 ? O1 EDO A 125 mASP~C 9 10.82 52.54 34.94 10.01 52.41 34.36 10.99 53.43 37.21 11.83 53.87 37.99 11.09 53.74 35.72 10.09 54.83 35.36 2 0 11.19-999 ?-999 ?-999 ? O1 EDO A 125 mILE~C 10 9.96 52.69 37.59 9.33 52.45 36.85 11.07 51.64 39.49 11.52 51.96 40.59 9.78 52.26 38.97 8.65 51.23 39.08 3 0 9.34-999 ?-999 ?-999 ? O2 EDO C 125 mASP~C 11 11.65 50.75 38.70 11.17 50.60 37.84 14.06 51.02 39.13 14.91 50.89 40.00 12.88 50.07 39.07 13.20 48.96 38.07 2 0 12.78-999 ?-999 ?-999 ? O2 EDO C 125 mGLY~C 12 14.12 51.96 38.19 13.36 51.95 37.54 15.25 53.70 39.45 16.31 53.85 40.06 15.20 52.91 38.16-999.99-999.99-999.99 1 0 14.31-999 ?-999 ?-999 ? O2 EDO C 125 mILE~C 13 14.09 54.20 39.86 13.32 53.99 39.26 14.26 54.10 42.30 14.97 54.51 43.21 13.98 54.97 41.09 12.56 55.58 41.23 3 0 12.15-999 ?-999 ?-999 ? O2 EDO C 125 mTHR~C 14 13.69 52.90 42.31 13.10 52.71 41.53 15.44 51.77 43.56 15.95 51.69 44.67 13.94 51.96 43.40 13.29 50.60 43.11 2 0 12.46-999 ?-999 ?-999 ? O2 EDO C 125 mGLU~C 15 16.13 51.71 42.42 15.59 51.91 41.61 18.39 52.50 43.00 19.33 52.22 43.75 17.55 51.39 42.38 17.98 51.15 40.93 2 0 16.10-999 ?-999 ?-999 ? O2 EDO C 125 mVAL~C 16 18.05 53.75 42.70 17.28 53.83 42.07 18.42 55.07 44.72 19.26 55.45 45.54 18.78 54.89 43.25 18.49 56.18 42.45 3 0 16.80-999 ?-999 ?-999 ? O2 EDO C 125 mLEU~C 17 17.18 54.77 45.06 16.58 54.53 44.30 17.41 53.68 47.23 17.55 53.77 48.45 16.74 54.81 46.45 15.21 54.67 46.53 3 0 15.16-999 ?-999 ?-999 ? O2 EDO C 125 mASN~C 18 17.81 52.63 46.52 17.55 52.66 45.56 19.97 51.97 47.44 20.53 51.61 48.47 18.56 51.52 47.12 18.61 50.32 46.17 2 0 17.52-999 ?-999 ?-999 ? O2 EDO C 125 mVAL~C 19 20.55 52.76 46.53 20.00 52.93 45.72 21.93 54.13 48.01 22.96 54.21 48.68 21.89 53.30 46.74 22.31 54.19 45.56 3 0 20.36-999 ?-999 ?-999 ? O2 EDO C 125 mTYR~C 20 20.81 54.77 48.34 20.05 54.61 47.71 20.50 54.80 50.79 21.10 55.07 51.82 20.72 55.62 49.52 19.59 56.63 49.34 3 0 19.77-999 ?-999 ?-999 ? C2 EDO C 125 mMETC 21 19.63 53.80 50.70 19.26 53.66 49.78 20.35 51.99 52.26 20.45 51.60 53.42 19.25 52.98 51.85 17.96 52.22 51.56 2 0 19.55-999 ?-999 ?-999 ? O2 EDO C 125 mASN~C 22 21.18 51.60 51.29 20.97 51.98 50.39 23.48 51.44 52.13 24.14 50.96 53.05 22.29 50.69 51.56 22.70 49.96 50.29 2 0 22.54-999 ?-999 ?-999 ? O2 EDO C 125 mALA~C 23 23.74 52.62 51.58 23.16 52.86 50.81 24.47 53.90 53.51 25.34 53.98 54.38 24.81 53.48 52.09 24.97 54.71 51.21 2 0 24.64-999 ?-999 ?-999 ? O2 EDO C 125 mALA~C 24 23.19 54.15 53.76 22.59 54.06 52.96 23.09 53.44 56.09 23.46 53.73 57.22 22.73 54.53 55.08 21.23 54.76 55.08 2 0 23.88-999 ?-999 ?-999 ? C2 EDO C 125 mGLU~C 25 23.00 52.19 55.65 22.78 52.10 54.68 24.68 50.61 56.64 25.10 50.06 57.65 23.22 51.06 56.55 22.37 49.87 56.10 2 0 25.56-999 ?-999 ?-999 ? C2 EDO C 125 mSER~C 26 25.46 50.86 55.58 25.05 51.45 54.89 27.86 51.23 54.91 29.04 51.11 55.24 26.80 50.28 55.49 26.77 49.01 54.63 2 0 28.25-999 ?-999 ?-999 ? O2 EDO C 125 mGLY.C 27 27.44 52.14 54.04 26.45 52.22 53.96 28.76 54.28 53.90 28.24 54.67 54.95 28.38 52.95 53.28-999.99-999.99-999.99 1 0 28.43-999 ?-999 ?-999 ? O2 EDO C 125 mTHR~C 28 29.68 54.98 53.24 30.04 54.52 52.43 29.25 57.38 53.06 28.36 57.08 52.27 30.13 56.30 53.68 31.59 56.57 53.27 2 0 29.99-999 ?-999 ?-999 ? C2 EDO C 125 mGLY~C 29 29.49 58.63 53.43 30.21 58.73 54.11 29.03 59.91 51.40 28.14 60.28 50.63 28.75 59.74 52.88-999.99-999.99-999.99 1 0 28.58-999 ?-999 ?-999 ? C2 EDO C 125 mGLU~C 30 30.26 59.62 51.00 30.89 59.36 51.74 29.90 58.63 48.76 29.54 58.89 47.62 30.66 59.67 49.60 32.17 59.44 49.46 2 0 29.56-999 ?-999 ?-999 ? C2 EDO C 125 mGLU~C 31 29.67 57.46 49.34 30.05 57.37 50.26 27.42 56.77 48.60 26.73 56.40 47.66 28.91 56.41 48.67 29.10 55.07 49.39 2 0 27.51-999 ?-999 ?-999 ? C2 EDO C 125 mMETC 32 26.96 57.51 49.59 27.63 57.77 50.28 25.27 58.97 48.58 24.16 59.01 48.03 25.56 57.92 49.65 25.23 58.46 51.04 2 0 24.47-999 ?-999 ?-999 ? C2 EDO C 125 mSER~C 33 26.26 59.80 48.28 27.12 59.59 48.73 25.91 60.45 45.92 25.50 61.22 45.05 26.07 60.92 47.36 27.25 61.90 47.44 2 0 24.86-999 ?-999 ?-999 ? C2 EDO C 125 mALA.C 34 26.24 59.19 45.67 26.58 58.69 46.47 24.64 58.56 43.94 24.32 58.39 42.76 26.10 58.61 44.35 26.70 57.21 44.32 2 0 24.33-999 ?-999 ?-999 ? C2 EDO C 125 mALA.C 35 23.75 58.70 44.92 24.15 58.86 45.82 21.72 60.02 44.44 20.53 60.16 44.14 22.32 58.64 44.66 21.60 57.92 45.80 2 0 20.58-999 ?-999 ?-999 ? C2 EDO C 125 mPHE^C 36 22.55 61.05 44.57 23.51 60.79 44.71 22.73 63.23 43.39 23.90 63.03 43.05 22.08 62.43 44.52 22.36 63.12 45.86 3 0 21.05-999 ?-999 ?-999 ? C2 EDO C 125 mHIS^C 37 21.95 64.13 42.82 20.99 64.07 43.10 23.52 65.96 42.55 23.59 66.04 43.78 22.44 65.12 41.87 21.28 66.01 41.41 3 0 22.33-999 ?-999 ?-999 ? C2 EDO C 125 mLYS^C 38 24.37 66.60 41.74 24.21 66.45 40.77 24.84 68.57 43.12 25.38 68.92 44.17 25.43 67.44 42.28 26.27 68.02 41.14 2 0 25.95-999 ?-999 ?-999 ? C2 EDO C 125 mASP^C 39 23.74 69.13 42.65 23.37 68.70 41.82 21.87 69.90 44.07 20.92 70.68 44.15 23.13 70.28 43.30 22.78 71.36 42.27 2 0 25.26-999 ?-999 ?-999 ? C2 EDO C 125 mALA^C 40 21.88 68.70 44.64 22.68 68.14 44.44 20.74 69.09 46.78 21.72 69.73 47.15 20.78 68.26 45.49 20.91 66.78 45.80 2 0 22.26-999 ?-999 ?-999 ? C2 EDO C 125 mTHR^C 41 19.59 69.07 47.45 18.88 68.51 47.03 18.81 68.92 49.76 18.41 67.79 49.48 19.42 69.81 48.69 18.51 71.05 48.50 2 0 22.50-999 ?-999 ?-999 ? C2 EDO C 125 mILE^C 42 18.75 69.43 50.98 19.17 70.33 51.06 17.69 69.72 53.18 18.47 70.58 53.59 18.11 68.73 52.09 19.04 67.67 52.71 3 0 20.97-999 ?-999 ?-999 ? O2 EDO B 125 mPHE^C 43 16.44 69.60 53.64 15.90 68.91 53.15 15.37 69.48 55.82 14.78 68.45 55.51 15.93 70.40 54.75 14.84 71.36 54.28 3 0 17.48-999 ?-999 ?-999 ? O2 EDO B 125 mGLY^C 44 15.53 69.85 57.08 16.02 70.72 57.20 15.37 69.58 59.54 16.44 70.14 59.76 15.02 69.04 58.17-999.99-999.99-999.99 1 0 14.71-999 ?-999 ?-999 ? O2 EDO B 125 mTYR^C 45 14.44 69.40 60.47 13.62 68.93 60.14 15.16 68.74 62.75 14.77 67.57 62.63 14.61 69.84 61.85 13.28 70.31 62.43 3 0 12.13-999 ?-999 ?-999 ? O1 EDO B 125 mVAL^C 46 16.06 69.12 63.65 16.47 70.01 63.46 16.08 69.08 66.05 16.87 69.90 66.52 16.41 68.29 64.79 17.89 67.89 64.79 3 0 12.52-999 ?-999 ?-999 ? O1 EDO B 125 mGLY.C 47 14.89 68.83 66.60 14.39 68.06 66.20 13.86 70.93 67.10 13.13 70.91 66.11 14.39 69.64 67.68-999.99-999.99-999.99 1 0 9.70-999 ?-999 ?-999 ? O1 EDO B 125 mASP.C 48 14.23 72.06 67.70 14.86 71.93 68.47 14.68 73.96 66.18 14.30 74.90 65.47 13.76 73.37 67.25 13.67 74.33 68.43 2 0 9.58-999 ?-999 ?-999 ? O1 EDO B 125 mLYS^C 49 15.88 73.40 66.06 16.04 72.64 66.68 16.65 73.25 63.73 16.33 72.07 63.64 16.86 73.89 65.10 18.28 73.61 65.61 2 0 13.13-999 ?-999 ?-999 ? O1 EDO B 125 mLEU^C 50 16.82 74.04 62.67 16.96 75.00 62.90 18.21 73.09 60.92 18.91 73.79 60.18 16.80 73.52 61.30 16.30 74.59 60.32 3 0 14.56-999 ?-999 ?-999 ? O1 EDO B 125 mALA^C 51 18.62 71.93 61.43 17.91 71.43 61.93 20.36 71.26 59.80 21.55 71.28 59.46 19.98 71.44 61.27 20.16 70.13 62.03 2 0 17.05-999 ?-999 ?-999 ? O1 EDO B 125 mPHE^C 52 19.36 71.08 58.95 18.46 71.03 59.38 18.77 72.03 56.76 17.54 72.02 56.79 19.58 70.96 57.51 19.21 69.56 57.02 3 0 18.70-999 ?-999 ?-999 ? O1 EDO B 125 mASN^C 53 19.48 72.95 56.11 20.46 72.77 56.08 19.32 74.38 54.07 19.49 75.54 53.67 18.84 74.11 55.50 19.03 75.35 56.38 2 0 19.59-999 ?-999 ?-999 ? O2 EDO B 125 mGLY^C 54 19.54 73.32 53.31 19.44 72.44 53.77 20.99 72.50 51.47 20.70 71.48 50.85 19.91 73.46 51.92-999.99-999.99-999.99 1 0 22.50-999 ?-999 ?-999 ? O2 EDO B 125 mPRO^C 55 22.25 72.82 51.80 22.34 73.61 52.40 23.28 70.55 51.55 23.08 70.13 52.70 23.40 72.05 51.28 24.59 72.64 52.04 3 0 25.48-999 ?-999 ?-999 ? O2 EDO B 125 mILE~C 56 23.39 69.76 50.49 23.49 70.24 49.62 24.70 67.83 51.19 24.82 66.70 51.67 23.37 68.31 50.61 23.09 67.63 49.24 3 0 25.42-999 ?-999 ?-999 ? C2 EDO C 125 mLYS~C 57 25.71 68.71 51.14 25.49 69.56 50.67 26.83 68.02 53.20 27.50 67.11 53.69 27.00 68.42 51.74 27.91 69.65 51.66 2 0 28.17-999 ?-999 ?-999 ? O1 EDO B 125 mASP~C 58 25.91 68.70 53.88 25.39 69.35 53.33 25.19 67.07 55.58 25.45 66.53 56.66 25.69 68.49 55.30 24.69 69.51 55.84 2 0 25.03-999 ?-999 ?-999 ? O1 EDO B 125 mLEU~C 59 24.48 66.49 54.62 24.31 67.06 53.82 25.15 64.12 54.78 25.21 63.24 55.64 24.00 65.11 54.76 23.05 64.75 53.61 3 0 24.46-999 ?-999 ?-999 ? O1 EDO B 125 mTYR~C 60 26.08 64.28 53.84 25.93 65.05 53.23 28.16 63.50 54.93 28.74 62.51 55.38 27.21 63.37 53.74 27.98 63.62 52.43 3 0 28.00-999 ?-999 ?-999 ? O1 EDO B 125 mASP~C 61 28.32 64.72 55.44 27.78 65.43 54.98 28.65 64.38 57.86 29.40 63.86 58.69 29.21 64.98 56.57 29.41 66.48 56.77 2 0 27.92-999 ?-999 ?-999 ? O1 EDO B 125 mTRP~C 62 27.33 64.46 58.02 26.86 64.91 57.26 26.68 62.42 59.21 26.72 61.79 60.26 26.67 63.94 59.21 25.22 64.45 59.27 3 0 24.80-999 ?-999 ?-999 ? O1 EDO B 125 mHIS~C 63 26.65 61.84 58.01 26.64 62.48 57.24 28.01 59.81 58.05 28.17 58.60 58.24 26.61 60.39 57.86 26.06 60.00 56.49 3 0 26.45-999 ?-999 ?-999 ? O1 EDO B 125 mASN~C 64 29.01 60.67 57.98 28.74 61.60 57.75 30.72 60.28 59.72 31.29 59.33 60.25 30.39 60.26 58.23 31.36 61.17 57.47 2 0 29.55-999 ?-999 ?-999 ? O1 EDO B 125 mSER~C 65 30.36 61.37 60.39 29.93 62.09 59.84 29.74 60.44 62.57 30.26 59.64 63.35 30.58 61.48 61.83 30.23 62.88 62.33 2 0 28.20-999 ?-999 ?-999 ? O1 EDO B 125 mASN~C 66 28.43 60.45 62.30 28.17 61.14 61.63 27.75 58.07 62.58 27.47 57.17 63.37 27.49 59.53 62.94 26.06 59.90 62.54 2 0 25.88-999 ?-999 ?-999 ? O1 EDO B 125 mGLY.C 67 28.27 57.85 61.37 28.39 58.67 60.81 27.43 55.71 60.46 26.29 56.13 60.62 28.63 56.51 60.93-999.99-999.99-999.99 1 0 28.74-999 ?-999 ?-999 ? O1 EDO B 125 mPRO.C 68 27.70 54.54 59.86 28.68 54.32 59.82 25.68 53.17 60.38 26.05 52.99 61.54 26.66 53.65 59.32 27.46 52.46 58.76 3 0 29.20-999 ?-999 ?-999 ? O1 EDO B 125 mALA.C 69 24.43 52.96 59.96 24.28 53.18 59.00 23.10 50.99 60.58 22.16 50.65 59.87 23.39 52.47 60.85 22.12 53.30 60.67 2 0 27.09-999 ?-999 ?-999 ? O1 EDO B 125 mLYS.C 70 23.91 50.13 61.18 24.57 50.55 61.81 22.45 48.10 61.18 22.05 47.15 60.51 23.84 48.69 60.92 24.88 47.96 61.77 2 0 29.05-999 ?-999 ?-999 ? C2 EDO C 125 mASN.C 71 21.72 48.67 62.14 22.13 49.48 62.54 19.24 48.77 61.87 18.10 48.58 62.30 20.44 48.11 62.54 20.28 48.22 64.06 2 0 27.82-999 ?-999 ?-999 ? C2 EDO C 125 mVAL.C 72 19.49 49.54 60.82 20.43 49.52 60.50 17.55 49.49 59.30 18.03 48.66 58.53 18.44 50.33 60.21 19.01 51.51 59.39 3 0 24.25-999 ?-999 ?-999 ? C2 EDO C 125 mGLN^C 73 16.25 49.71 59.42 16.00 50.33 60.16 14.56 50.19 57.73 13.82 50.99 58.30 15.27 49.10 58.52 14.26 48.29 59.33 2 0 21.39-999 ?-999 ?-999 ? O2 EDO C 125 mSER^C 74 14.79 50.23 56.43 15.38 49.49 56.09 13.35 50.66 54.49 13.67 49.61 53.92 14.22 51.26 55.58 15.32 52.13 54.97 2 0 17.99-999 ?-999 ?-999 ? C2 EDO C 125 mARG^C 75 12.24 51.33 54.19 12.16 52.21 54.67 10.78 51.96 52.37 10.50 53.06 52.85 11.26 50.83 53.25 10.05 50.24 54.00 2 0 14.56-999 ?-999 ?-999 ? O2 EDO C 125 mILE^C 76 10.65 51.69 51.08 11.06 50.82 50.79 8.47 52.36 50.25 8.01 51.22 50.14 9.98 52.60 50.17 10.44 52.39 48.72 3 0 11.09-999 ?-999 ?-999 ? O2 EDO C 125 mTHR^C 77 7.71 53.42 50.45 8.20 54.29 50.47 5.49 54.04 49.53 4.28 53.87 49.40 6.26 53.30 50.62 5.82 53.87 51.99 2 0 8.88-999 ?-999 ?-999 ? C2 EDO C 125 mASN^C 78 6.18 54.86 48.76 7.16 54.91 48.95 6.48 56.00 46.61 7.60 56.45 46.86 5.51 55.62 47.72 4.86 56.86 48.32 2 0 -5.54-999 ?-999 ?-999 ? C2 EDO C 125s mILE^C 79 6.05 55.81 45.38 5.15 55.36 45.33 5.80 56.78 43.21 5.09 56.02 42.56 6.80 56.23 44.21 7.58 55.06 43.58 3 0 -4.99-999 ?-999 ?-999 ? C2 EDO C 125s mASP^C 80 5.72 58.10 43.13 6.33 58.58 43.77 5.64 59.33 41.02 6.40 60.29 41.18 4.83 58.78 42.20 4.10 59.92 42.92 2 0 -3.94-999 ?-999 ?-999 ? C2 EDO C 125s mILE^C 81 5.48 58.73 39.85 4.78 58.02 39.83 5.46 59.80 37.62 4.38 59.35 37.26 6.29 59.11 38.69 6.98 57.88 38.07 3 0 6.40-999 ?-999 ?-999 ? O2 EDO D 126 mVAL^C 82 6.00 60.91 37.10 6.87 61.17 37.50 6.36 62.10 34.98 6.80 63.25 34.96 5.34 61.65 36.02 4.53 62.85 36.56 3 0 6.53-999 ?-999 ?-999 ? O2 EDO D 126 mGLY.C 83 6.75 61.16 34.12 6.44 60.23 34.35 9.03 61.59 33.22 9.79 60.63 33.06 7.55 61.46 32.95-999.99-999.99-999.99 1 0 9.20-999 ?-999 ?-999 ? O2 EDO D 126 mTHR.C 84 9.44 62.78 33.63 8.70 63.43 33.81 11.17 63.52 35.22 12.31 63.84 35.53 10.85 63.10 33.79 11.28 64.23 32.84 2 0 12.35-999 ?-999 ?-999 ? O2 EDO D 126 mVAL^C 85 10.15 63.52 36.08 9.27 63.28 35.66 9.51 62.87 38.33 8.68 62.14 37.80 10.34 63.84 37.49 9.93 65.30 37.80 3 0 11.81-999 ?-999 ?-999 ? O2 EDO D 126 mALA^C 86 9.72 62.88 39.64 10.39 63.55 39.96 9.14 62.33 41.99 10.02 63.09 42.37 9.00 61.96 40.51 9.49 60.53 40.28 2 0 9.33-999 ?-999 ?-999 ? C1 EDO C 125 mHIS^C 87 8.23 61.79 42.80 7.50 61.31 42.31 8.40 60.48 44.81 7.92 59.53 44.20 8.30 61.89 44.25 7.04 62.57 44.79 3 0 8.31-999 ?-999 ?-999 ? C2 EDO C 125 mALA^C 88 9.04 60.34 45.97 9.39 61.20 46.35 9.28 59.22 48.12 9.91 60.15 48.60 9.19 59.04 46.61 10.42 58.33 46.09 2 0 8.24-999 ?-999 ?-999 ? C2 EDO C 125 mARG^C 89 8.65 58.31 48.85 8.14 57.63 48.32 9.44 57.07 50.80 9.35 56.01 50.18 8.72 58.32 50.30 7.31 58.41 50.91 2 0 9.67-999 ?-999 ?-999 ? C2 EDO C 125 mVAL^C 90 10.15 57.22 51.91 10.13 58.15 52.28 10.80 56.26 54.03 10.95 57.35 54.57 10.90 56.13 52.52 12.39 56.16 52.10 3 0 12.65-999 ?-999 ?-999 ? C2 EDO C 125 mGLU^C 91 10.52 55.15 54.70 10.36 54.35 54.12 11.67 54.40 56.70 11.97 53.28 56.27 10.45 55.13 56.16 9.18 54.41 56.62 2 0 15.22-999 ?-999 ?-999 ? C2 EDO C 125 mALA^C 92 12.36 55.02 57.65 12.02 55.94 57.86 13.26 54.22 59.79 12.60 55.05 60.42 13.51 54.40 58.30 14.77 55.24 58.07 2 0 18.83-999 ?-999 ?-999 ? C2 EDO C 125 mGLU^C 93 13.77 53.13 60.34 14.19 52.50 59.68 15.07 52.39 62.29 15.83 51.76 61.56 13.71 52.87 61.78 12.62 51.84 62.10 2 0 20.96-999 ?-999 ?-999 ? O1 EDO B 125 mASN^C 94 15.37 52.72 63.54 14.64 53.21 64.01 17.84 52.84 63.33 18.84 52.13 63.22 16.65 52.39 64.17 16.73 50.89 64.47 2 0 22.11-999 ?-999 ?-999 ? O1 EDO B 125 mTRP^C 95 17.71 54.01 62.71 16.80 54.41 62.75 19.68 55.25 63.14 19.54 56.44 63.43 18.84 54.64 62.04 18.39 55.74 61.09 3 0 22.24-999 ?-999 ?-999 ? O1 EDO B 125 mTHR.C 96 20.56 54.45 63.74 20.70 53.58 63.26 20.24 55.32 66.01 20.44 56.36 66.64 21.25 54.81 64.98 22.38 55.87 64.76 2 0 23.03-999 ?-999 ?-999 ? O1 EDO B 125 mASN.C 97 19.16 54.56 66.16 19.12 53.80 65.52 17.15 55.92 66.81 16.24 56.22 67.59 18.13 54.80 67.18 18.78 55.07 68.53 2 0 20.62-999 ?-999 ?-999 ? O1 EDO B 125 mPHE^C 98 17.33 56.51 65.64 18.14 56.20 65.14 15.31 56.89 64.28 15.49 55.80 63.73 16.40 57.53 65.14 17.14 58.58 64.30 3 0 17.77-999 ?-999 ?-999 ? O1 EDO B 125 mLYS^C 99 14.17 57.57 64.18 14.14 58.40 64.74 12.77 58.28 62.36 12.24 59.31 62.79 13.09 57.14 63.31 11.83 56.79 64.11 2 0 16.65-999 ?-999 ?-999 ? O1 EDO B 125 mPHE^C 100 13.09 58.11 61.08 13.47 57.21 60.88 11.76 58.87 59.12 11.44 57.71 58.84 12.91 59.16 60.09 14.19 59.34 59.28 3 0 16.47-999 ?-999 ?-999 ? O2 EDO B 125 mSER^C 101 11.15 59.93 58.59 11.35 60.79 59.07 10.91 60.69 56.34 11.13 61.89 56.54 10.29 59.83 57.43 8.87 60.31 57.75 2 0 15.89-999 ?-999 ?-999 ? O2 EDO B 125 mASP^C 102 11.21 60.08 55.20 10.93 59.12 55.16 10.95 61.05 52.93 10.25 60.16 52.46 11.89 60.77 54.11 13.09 59.96 53.61 2 0 15.03-999 ?-999 ?-999 ? C2 EDO C 125 mLEU^C 103 10.97 62.29 52.48 11.51 62.92 53.03 11.26 63.10 50.22 12.23 63.80 50.51 10.24 62.70 51.28 9.31 63.87 51.60 3 0 12.82-999 ?-999 ?-999 ? C2 EDO C 125 mPHE^C 104 11.03 62.66 48.99 10.15 62.21 48.86 11.41 63.45 46.67 10.25 63.23 46.34 12.01 62.84 47.92 12.65 61.50 47.54 3 0 12.61-999 ?-999 ?-999 ? C2 EDO C 125 mLEU^C 105 12.21 64.24 45.97 13.02 64.56 46.48 13.11 64.08 43.80 14.25 64.16 44.24 11.93 64.60 44.60 11.77 66.11 44.42 3 0 12.86-999 ?-999 ?-999 ? C2 EDO C 125 mLEU^C 106 12.82 63.51 42.63 11.85 63.52 42.39 13.75 63.47 40.38 12.68 63.93 39.96 13.86 62.94 41.80 13.76 61.41 41.80 3 0 13.67-999 ?-999 ?-999 ? C2 EDO C 125 mLEU^C 107 14.85 63.39 39.65 15.63 62.97 40.13 15.56 62.81 37.40 16.64 62.31 37.71 14.92 63.87 38.28 15.72 65.17 38.22 3 0 15.85-999 ?-999 ?-999 ? C1 EDO C 125 mLYS^C 108 14.90 62.44 36.31 13.98 62.84 36.23 16.54 62.32 34.52 16.25 62.86 33.45 15.49 61.55 35.32 14.43 60.97 34.39 2 0 15.82-999 ?-999 ?-999 ? O2 EDO D 126 mLEU^C 109 17.76 62.37 35.05 17.86 61.85 35.90 19.54 62.33 33.34 20.27 61.38 33.62 18.84 63.13 34.44 19.86 63.54 35.50 3 0 19.55-999 ?-999 ?-999 ? O2 EDO D 126 mASP.C 110 19.30 62.72 32.09 18.67 63.49 32.01 19.57 60.57 30.92 20.43 59.72 30.66 19.92 62.06 30.95 21.44 62.25 31.00 2 0 21.03-999 ?-999 ?-999 ? O1 EDO A 125 mGLY.C 111 18.31 60.26 31.17 17.74 61.04 31.46 17.95 58.05 32.30 17.50 56.90 32.32 17.80 58.90 31.06-999.99-999.99-999.99 1 0 17.36-999 ?-999 ?-999 ? O1 EDO A 125 mLYS^C 112 18.57 58.60 33.34 18.85 59.55 33.21 18.38 58.66 35.78 18.73 59.84 35.91 18.81 57.85 34.57 20.29 57.46 34.68 2 0 18.27-999 ?-999 ?-999 ? O1 EDO A 125 mTRP^C 113 17.63 58.03 36.68 17.49 57.06 36.49 18.08 59.07 38.92 18.99 58.29 39.21 17.05 58.72 37.84 15.93 57.89 38.45 3 0 16.27-999 ?-999 ?-999 ? O2 EDO C 125 mTHR^C 114 17.91 60.24 39.51 17.17 60.79 39.12 17.93 61.59 41.54 17.05 62.32 41.08 18.74 60.68 40.63 20.00 61.43 40.15 2 0 17.62-999 ?-999 ?-999 ? C2 EDO C 125 mILE^C 115 18.22 61.54 42.83 18.94 60.89 43.06 18.05 63.81 43.70 19.25 64.05 43.74 17.55 62.38 43.81 17.82 61.88 45.24 3 0 16.70-999 ?-999 ?-999 ? C2 EDO C 125 mVAL^C 116 17.12 64.76 43.59 16.18 64.42 43.53 17.12 66.88 44.86 17.83 67.79 45.30 17.49 66.17 43.56 16.85 66.92 42.35 3 0 18.30-999 ?-999 ?-999 ? C2 EDO C 125 mASN^C 117 16.01 66.47 45.48 15.54 65.72 45.03 15.19 66.10 47.83 14.61 65.05 47.56 15.56 67.10 46.73 14.36 68.01 46.47 2 0 17.49-999 ?-999 ?-999 ? C2 EDO C 125 mLYS^C 118 15.52 66.45 49.06 15.99 67.33 49.13 14.76 66.46 51.39 15.35 67.49 51.68 15.22 65.61 50.21 16.45 64.80 50.61 2 0 17.35-999 ?-999 ?-999 ? C2 EDO C 125 mVAL^C 119 13.70 66.02 52.05 13.23 65.26 51.60 12.83 65.48 54.22 12.40 64.44 53.75 13.27 66.62 53.31 12.13 67.65 53.11 3 0 17.20-999 ?-999 ?-999 ? O2 EDO B 125 mPHE^C 120 12.96 65.67 55.53 13.27 66.59 55.80 12.10 65.14 57.80 12.32 66.29 58.17 12.66 64.61 56.48 13.93 63.79 56.78 3 0 15.17-999 ?-999 ?-999 ? O2 EDO B 125 mHIS^C 121 11.38 64.27 58.51 11.23 63.40 58.06 11.42 63.58 60.83 11.19 62.38 60.70 10.87 64.58 59.84 9.34 64.52 59.86 3 0 11.96-999 ?-999 ?-999 ? O2 EDO B 125 mLEU^C 122 12.16 64.08 61.82 12.36 65.06 61.73 11.50 63.00 63.91 11.01 63.93 64.55 12.63 63.25 62.92 13.81 63.91 63.64 3 0 12.22-999 ?-999 ?-999 ? O1 EDO B 125 mHIS.C 123 11.10 61.74 64.04 11.60 61.09 63.47 10.36 61.53 66.39 11.42 61.07 66.84 10.00 61.37 64.92 9.56 59.93 64.64 3 0 11.20-999 ?-999 ?-999 ? O1 EDO B 125 mALA.C 124 9.48 62.19 67.14 8.67 62.49 66.64 9.59 61.14 69.35 8.68 60.34 69.13 9.70 62.44 68.56 8.70 63.45 69.08 2 0 9.39-999 ?-999 ?-999 ? O1 EDO B 125 mGLY.D 0 -8.71 54.44 22.10 -9.28 54.64 21.30 -7.85 55.35 24.22 -7.71 56.49 23.76 -7.87 54.15 23.29-999.99-999.99-999.99 1 0 -12.34-999 ?-999 ?-999 ? O1 EDO A 127s mMETD 1 -8.00 55.08 25.51 -8.05 54.11 25.72 -6.71 56.47 27.06 -5.87 55.59 27.25 -8.09 56.13 26.51 -8.99 55.67 27.66 2 0 -10.70-999 ?-999 ?-999 ? O1 EDO D 126s mSER.D 2 -6.48 57.76 27.30 -7.22 58.36 26.99 -5.45 58.26 29.47 -6.55 58.50 29.96 -5.27 58.24 27.95 -4.95 59.66 27.46 2 0 7.98-999 ?-999 ?-999 ? O1 EDO D 126 mVAL.D 3 -4.38 57.99 30.22 -3.56 57.76 29.69 -3.79 59.34 32.19 -3.62 59.52 33.40 -4.41 58.05 31.68 -3.68 56.85 32.35 3 0 -4.20-999 ?-999 ?-999 ? O1 EDO D 126s mLYS.D 4 -3.43 60.23 31.27 -3.55 59.91 30.33 -3.94 62.25 32.51 -5.09 62.43 32.12 -2.92 61.55 31.62 -2.68 62.37 30.35 2 0 5.08-999 ?-999 ?-999 ? O1 EDO D 126 mVAL.D 5 -3.51 62.64 33.71 -2.53 62.51 33.86 -4.90 64.59 34.27 -4.10 65.49 34.05 -4.42 63.21 34.70 -3.74 63.30 36.08 3 0 5.24-999 ?-999 ?-999 ? O1 EDO D 126 mSER~D 6 -6.22 64.74 34.15 -6.76 63.94 34.41 -7.53 66.75 34.78 -7.98 66.16 35.76 -6.80 66.00 33.68 -7.76 65.75 32.50 2 0 8.88-999 ?-999 ?-999 ? O1 EDO D 126 mVAL~D 7 -7.64 68.06 34.61 -7.18 68.42 33.80 -9.86 68.51 35.50 -10.58 68.65 36.48 -8.38 68.89 35.55 -8.18 70.39 35.24 3 0 11.98-999 ?-999 ?-999 ? O1 EDO D 126 mASP~D 8 -10.29 68.00 34.35 -9.60 67.97 33.62 -11.95 66.41 35.19 -12.93 66.47 35.94 -11.66 67.52 34.19 -11.87 67.01 32.76 2 0 12.88-999 ?-999 ?-999 ? O1 EDO D 126 mASP~D 9 -11.08 65.41 35.22 -10.30 65.52 34.60 -11.10 64.59 37.55 -11.78 64.05 38.41 -11.29 64.25 36.08 -10.35 63.12 35.67 2 0 10.41-999 ?-999 ?-999 ? O1 EDO D 126 mILE~D 10 -10.19 65.51 37.83 -9.66 65.83 37.05 -11.32 66.58 39.67 -11.77 66.30 40.78 -10.01 65.98 39.18 -8.88 67.03 39.26 3 0 11.17-999 ?-999 ?-999 ? O1 EDO D 126 mASP~D 11 -11.94 67.39 38.82 -11.50 67.48 37.93 -14.36 67.13 39.33 -15.24 67.34 40.17 -13.19 68.07 39.19 -13.53 69.14 38.16 2 0 14.75-999 ?-999 ?-999 ? O1 EDO D 126 mGLY~D 12 -14.39 66.09 38.51 -13.61 66.04 37.87 -15.44 64.33 39.82 -16.48 64.08 40.43 -15.47 65.12 38.53-999.99-999.99-999.99 1 0 14.73-999 ?-999 ?-999 ? O1 EDO D 126 mILE~D 13 -14.23 63.96 40.23 -13.49 64.22 39.61 -14.29 64.11 42.67 -14.95 63.69 43.61 -14.02 63.22 41.47 -12.59 62.67 41.54 3 0 13.65-999 ?-999 ?-999 ? O1 EDO D 126 mTHR~D 14 -13.80 65.34 42.61 -13.26 65.53 41.78 -15.52 66.51 43.88 -15.98 66.63 45.02 -14.03 66.32 43.66 -13.43 67.68 43.30 2 0 16.04-999 ?-999 ?-999 ? O1 EDO D 126 mGLU~D 15 -16.27 66.53 42.78 -15.76 66.31 41.95 -18.47 65.74 43.53 -19.31 66.03 44.38 -17.69 66.82 42.80 -18.20 66.97 41.36 2 0 18.66-999 ?-999 ?-999 ? O1 EDO D 126 mVAL~D 16 -18.19 64.47 43.21 -17.49 64.37 42.50 -18.43 63.29 45.34 -19.24 63.01 46.22 -18.86 63.36 43.87 -18.58 62.02 43.16 3 0 16.15-999 ?-999 ?-999 ? CL CL D 125 mLEU~D 17 -17.16 63.58 45.60 -16.60 63.77 44.80 -17.36 64.68 47.78 -17.64 64.49 48.97 -16.66 63.59 46.97 -15.14 63.82 46.98 3 0 13.56-999 ?-999 ?-999 ? CL CL D 125 mASN~D 18 -17.67 65.80 47.14 -17.34 65.82 46.19 -19.84 66.47 48.06 -20.42 66.91 49.04 -18.40 66.89 47.76 -18.41 68.12 46.86 2 0 14.77-999 ?-999 ?-999 ? CL CL D 125 mVAL~D 19 -20.41 65.63 47.20 -19.84 65.40 46.41 -21.80 64.36 48.76 -22.78 64.45 49.50 -21.75 65.12 47.43 -22.20 64.18 46.28 3 0 14.35-999 ?-999 ?-999 ? CL CL D 125 mTYR~D 20 -20.74 63.61 49.04 -20.03 63.64 48.34 -20.33 63.73 51.47 -20.95 63.59 52.53 -20.63 62.83 50.27 -19.55 61.76 50.11 3 0 10.55-999 ?-999 ?-999 ? CL CL D 125 mMETD 21 -19.39 64.66 51.31 -19.00 64.68 50.39 -20.09 66.50 52.79 -20.18 66.93 53.95 -18.97 65.54 52.39 -17.73 66.34 51.99 2 0 10.69-999 ?-999 ?-999 ? CL CL D 125 mASN~D 22 -20.95 66.83 51.83 -20.77 66.40 50.95 -23.26 67.05 52.70 -24.04 67.68 53.41 -22.07 67.75 52.06 -22.49 68.43 50.76 2 0 13.25-999 ?-999 ?-999 ? CL CL D 125 mALA~D 23 -23.39 65.76 52.43 -22.73 65.40 51.78 -24.02 64.60 54.49 -24.86 64.44 55.37 -24.44 64.95 53.06 -24.71 63.69 52.25 2 0 11.59-999 ?-999 ?-999 ? CL CL D 125 mALA~D 24 -22.71 64.48 54.70 -22.14 64.59 53.89 -22.50 65.37 56.95 -22.81 65.18 58.12 -22.19 64.19 56.03 -20.70 63.95 55.97 2 0 8.69-999 ?-999 ?-999 ? CL CL D 125 mGLU~D 25 -22.45 66.57 56.39 -22.27 66.56 55.40 -24.10 68.19 57.32 -24.49 68.71 58.38 -22.64 67.79 57.15 -21.87 68.95 56.49 2 0 11.83-999 ?-999 ?-999 ? CL CL D 125 mSER~D 26 -24.92 67.94 56.31 -24.55 67.32 55.62 -27.35 67.64 55.69 -28.52 68.03 55.66 -26.25 68.56 56.23 -26.19 69.80 55.34 2 0 14.34-999 ?-999 ?-999 ? CL CL D 125 mGLY~D 27 -26.99 66.44 55.27 -26.05 66.18 55.48 -28.27 64.28 55.24 -27.85 64.01 56.36 -27.92 65.58 54.55-999.99-999.99-999.99 1 0 13.63-999 ?-999 ?-999 ? CL CL D 125 mTHR~D 28 -29.06 63.47 54.54 -29.34 63.83 53.65 -28.65 61.07 54.38 -27.81 61.34 53.52 -29.48 62.17 55.04 -30.97 61.91 54.75 2 0 12.93-999 ?-999 ?-999 ? CL CL D 125 mGLY~D 29 -28.90 59.83 54.78 -29.59 59.76 55.50 -28.68 58.38 52.79 -27.97 57.72 52.03 -28.23 58.68 54.21-999.99-999.99-999.99 1 0 11.09-999 ?-999 ?-999 ? CL CL D 125 mGLU~D 30 -29.86 58.88 52.43 -30.35 59.35 53.16 -29.74 59.75 50.14 -29.50 59.47 48.97 -30.38 58.73 51.07 -31.90 58.90 51.06 2 0 14.44-999 ?-999 ?-999 ? CL CL D 125 mGLU~D 31 -29.46 60.94 50.66 -29.74 61.05 51.61 -27.31 61.62 49.74 -26.69 61.89 48.72 -28.78 61.97 49.89 -28.95 63.33 50.56 2 0 14.63-999 ?-999 ?-999 ? CL CL D 125 mMETD 32 -26.76 60.99 50.77 -27.38 60.82 51.54 -25.11 59.46 49.78 -24.01 59.32 49.25 -25.36 60.59 50.77 -24.94 60.16 52.17 2 0 11.26-999 ?-999 ?-999 ? CL CL D 125 mSER~D 33 -26.14 58.65 49.53 -26.99 58.92 49.99 -25.94 57.87 47.19 -25.74 57.01 46.33 -26.02 57.48 48.67 -27.21 56.55 48.88 2 0 12.69-999 ?-999 ?-999 ? CL CL D 125 mALA.D 34 -26.11 59.16 46.91 -26.28 59.74 47.70 -24.60 59.70 45.04 -24.35 59.80 43.84 -26.04 59.66 45.54 -26.67 61.05 45.45 2 0 15.52-999 ?-999 ?-999 ? CL CL D 125 mALA.D 35 -23.66 59.62 45.96 -24.00 59.53 46.90 -21.69 58.25 45.40 -20.53 58.09 45.02 -22.25 59.66 45.61 -21.45 60.39 46.69 2 0 13.94-999 ?-999 ?-999 ? CL CL D 125 mPHE^D 36 -22.52 57.24 45.64 -23.47 57.52 45.79 -22.71 54.98 44.60 -23.84 55.24 44.15 -22.07 55.85 45.68 -22.36 55.24 47.05 3 0 13.59-999 ?-999 ?-999 ? CL CL D 125 mHIS^D 37 -21.98 53.94 44.19 -21.06 53.94 44.57 -23.51 52.08 44.05 -23.42 51.95 45.27 -22.48 52.91 43.29 -21.32 52.02 42.84 3 0 16.38-999 ?-999 ?-999 ? O1 EDO A 126 mLYS^D 38 -24.48 51.54 43.33 -24.41 51.67 42.35 -25.04 49.60 44.78 -25.67 49.17 45.75 -25.57 50.80 43.99 -26.61 50.35 42.96 2 0 15.63-999 ?-999 ?-999 ? O1 EDO A 126 mASP^D 39 -23.88 49.09 44.38 -23.48 49.56 43.59 -21.97 48.32 45.74 -21.04 47.53 45.84 -23.26 47.94 45.03 -22.97 46.86 43.99 2 0 11.89-999 ?-999 ?-999 ? O1 EDO A 126 mALA^D 40 -21.91 49.55 46.24 -22.74 50.10 46.09 -20.55 49.30 48.26 -21.47 48.65 48.76 -20.74 50.04 46.94 -20.86 51.53 47.19 2 0 12.87-999 ?-999 ?-999 ? O1 EDO A 126 mTHR^D 41 -19.36 49.39 48.84 -18.70 49.95 48.35 -18.41 49.63 51.09 -17.94 50.71 50.73 -19.08 48.70 50.09 -18.18 47.47 49.88 2 0 11.84-999 ?-999 ?-999 ? O1 EDO A 126 mILE^D 42 -18.37 49.19 52.34 -18.84 48.32 52.49 -17.21 48.98 54.49 -17.93 48.10 54.93 -17.70 49.93 53.40 -18.62 50.98 54.04 3 0 8.78-999 ?-999 ?-999 ? CL CL D 125 mPHE^D 43 -15.97 49.19 54.92 -15.48 49.91 54.42 -14.75 49.38 57.01 -14.16 50.39 56.63 -15.39 48.43 56.00 -14.34 47.45 55.46 3 0 9.35-999 ?-999 ?-999 ? CL CL D 125 mGLY^D 44 -14.87 49.05 58.30 -15.37 48.20 58.47 -14.61 49.37 60.74 -15.68 48.82 61.02 -14.32 49.88 59.35-999.99-999.99-999.99 1 0 8.08-999 ?-999 ?-999 ? CL CL D 125 mTYR^D 45 -13.64 49.55 61.63 -12.82 49.97 61.25 -14.32 50.33 63.88 -13.90 51.48 63.72 -13.79 49.17 63.03 -12.44 48.74 63.61 3 0 9.94-999 ?-999 ?-999 ? CL CL D 125 mVAL^D 46 -15.25 50.01 64.77 -15.69 49.12 64.61 -15.12 50.18 67.14 -15.81 49.31 67.68 -15.60 50.88 65.88 -17.10 51.14 65.97 3 0 9.77-999 ?-999 ?-999 ? CL CL D 125 mGLY.D 47 -13.92 50.53 67.57 -13.52 51.32 67.10 -12.62 48.57 68.10 -11.87 48.63 67.12 -13.26 49.83 68.65-999.99-999.99-999.99 1 0 13.22-999 ?-999 ?-999 ? CL CL D 125 mASP.D 48 -12.92 47.44 68.73 -13.48 47.55 69.55 -13.60 45.35 67.65 -13.52 44.13 67.48 -12.45 46.15 68.23 -11.73 45.35 69.33 2 0 15.52-999 ?-999 ?-999 ? CL CL D 125 mLYS^D 49 -14.69 46.05 67.33 -14.66 47.00 67.64 -15.77 45.93 65.15 -15.55 47.11 64.88 -15.81 45.46 66.61 -17.13 45.88 67.26 2 0 14.15-999 ?-999 ?-999 ? CL CL D 125 mLEU^D 50 -15.97 45.02 64.21 -16.04 44.08 64.54 -17.49 45.83 62.51 -18.28 45.08 61.95 -16.06 45.40 62.80 -15.65 44.25 61.89 3 0 12.43-999 ?-999 ?-999 ? CL CL D 125 mALA^D 51 -17.82 47.06 62.92 -17.06 47.57 63.31 -19.64 47.65 61.34 -20.83 47.51 61.05 -19.18 47.59 62.79 -19.26 48.97 63.43 2 0 10.25-999 ?-999 ?-999 ? CL CL D 125 mPHE^D 52 -18.71 47.88 60.42 -17.79 48.03 60.79 -18.26 46.79 58.31 -17.03 46.77 58.33 -19.03 47.90 59.00 -18.70 49.27 58.41 3 0 9.07-999 ?-999 ?-999 ? CL CL D 125 mASN^D 53 -19.00 45.85 57.71 -19.98 46.04 57.71 -18.91 44.33 55.72 -19.10 43.16 55.37 -18.40 44.65 57.13 -18.64 43.46 58.05 2 0 12.37-999 ?-999 ?-999 ? CL CL D 125 mGLY^D 54 -19.12 45.37 54.91 -18.99 46.26 55.33 -20.63 46.09 53.06 -20.38 47.11 52.40 -19.50 45.18 53.52-999.99-999.99-999.99 1 0 10.65-999 ?-999 ?-999 ? O1 EDO A 126 mPRO^D 55 -21.87 45.74 53.40 -21.92 44.94 54.01 -22.99 47.97 53.17 -22.91 48.41 54.32 -23.05 46.46 52.92 -24.20 45.84 53.72 3 0 12.35-999 ?-999 ?-999 ? O1 EDO A 126 mILE~D 56 -23.03 48.74 52.09 -23.05 48.23 51.23 -24.36 50.71 52.75 -24.48 51.88 53.11 -23.04 50.20 52.17 -22.82 50.82 50.77 3 0 10.52-999 ?-999 ?-999 ? CL CL D 125 mLYS~D 57 -25.36 49.84 52.84 -25.15 48.93 52.46 -26.46 50.52 54.93 -27.27 51.22 55.52 -26.63 50.21 53.44 -27.66 49.10 53.26 2 0 11.96-999 ?-999 ?-999 ? CL CL D 125 mASP~D 58 -25.39 49.99 55.53 -24.81 49.45 54.92 -24.60 51.61 57.20 -24.75 52.14 58.31 -25.12 50.20 56.94 -24.09 49.18 57.44 2 0 9.78-999 ?-999 ?-999 ? CL CL D 125 mLEU~D 59 -24.01 52.22 56.18 -23.94 51.67 55.35 -24.66 54.59 56.25 -24.67 55.57 56.99 -23.51 53.59 56.28 -22.53 53.90 55.15 3 0 6.69-999 ?-999 ?-999 ? CL CL D 125 mTYR~D 60 -25.62 54.35 55.36 -25.48 53.52 54.81 -27.65 55.15 56.48 -28.11 56.18 56.99 -26.77 55.23 55.23 -27.57 54.85 53.99 3 0 9.36-999 ?-999 ?-999 ? CL CL D 125 mASP~D 61 -27.89 53.94 56.96 -27.47 53.20 56.44 -28.03 54.36 59.38 -28.71 54.90 60.26 -28.69 53.74 58.16 -28.94 52.24 58.38 2 0 10.95-999 ?-999 ?-999 ? CL CL D 125 mTRP~D 62 -26.71 54.29 59.45 -26.27 53.81 58.69 -26.05 56.41 60.51 -26.24 57.06 61.53 -25.98 54.89 60.56 -24.52 54.44 60.56 3 0 8.23-999 ?-999 ?-999 ? CL CL D 125 mHIS~D 63 -25.89 56.97 59.31 -25.78 56.32 58.56 -27.25 58.99 59.49 -27.37 60.15 59.87 -25.89 58.42 59.15 -25.49 58.81 57.72 3 0 7.82-999 ?-999 ?-999 ? CL CL D 125 mASN~D 64 -28.29 58.17 59.36 -28.06 57.25 59.04 -29.92 58.62 61.15 -30.63 59.50 61.65 -29.65 58.61 59.66 -30.67 57.73 58.94 2 0 11.58-999 ?-999 ?-999 ? CL CL D 125 mSER~D 65 -29.36 57.65 61.86 -28.83 57.00 61.31 -28.65 58.60 64.03 -29.13 59.31 64.90 -29.51 57.56 63.31 -29.14 56.16 63.79 2 0 12.21-999 ?-999 ?-999 ? CL CL D 125 mASN~D 66 -27.37 58.66 63.66 -27.12 58.00 62.95 -26.78 61.06 63.90 -26.55 61.98 64.68 -26.44 59.61 64.26 -25.00 59.29 63.84 2 0 10.28-999 ?-999 ?-999 ? CL CL D 125 mGLY~D 67 -27.33 61.25 62.70 -27.41 60.42 62.14 -26.64 63.34 61.59 -25.48 62.93 61.62 -27.75 62.56 62.26-999.99-999.99-999.99 1 0 11.63-999 ?-999 ?-999 ? CL CL D 125 mPRO.D 68 -26.99 64.48 60.97 -27.98 64.66 61.02 -25.00 65.95 61.23 -25.32 66.38 62.33 -26.05 65.37 60.29 -26.94 66.48 59.74 3 0 11.62-999 ?-999 ?-999 ? CL CL D 125 mALA.D 69 -23.75 65.98 60.77 -23.64 65.58 59.86 -22.47 68.00 61.18 -21.61 68.34 60.38 -22.66 66.54 61.54 -21.39 65.75 61.28 2 0 10.97-999 ?-999 ?-999 ? CL CL D 125 mLYS.D 70 -23.27 68.87 61.78 -23.86 68.47 62.48 -21.89 70.94 61.55 -21.58 71.88 60.83 -23.27 70.29 61.42 -24.28 71.05 62.28 2 0 14.55-999 ?-999 ?-999 ? CL CL D 125 mASN.D 71 -21.07 70.43 62.47 -21.41 69.60 62.90 -18.61 70.36 62.13 -17.46 70.73 62.37 -19.79 71.06 62.78 -19.57 71.08 64.29 2 0 14.80-999 ?-999 ?-999 ? CL CL D 125 mVAL.D 72 -18.90 69.37 61.30 -19.87 69.23 61.13 -16.99 69.42 59.80 -17.47 70.38 59.22 -17.85 68.55 60.70 -18.45 67.39 59.89 3 0 11.81-999 ?-999 ?-999 ? CL CL D 125 mGLN^D 73 -15.70 69.09 59.74 -15.43 68.36 60.37 -14.07 68.68 57.98 -13.29 67.89 58.50 -14.78 69.75 58.81 -13.76 70.58 59.58 2 0 13.28-999 ?-999 ?-999 ? CL CL D 125 mSER^D 74 -14.35 68.66 56.68 -14.93 69.42 56.38 -12.94 68.21 54.73 -13.24 69.26 54.16 -13.85 67.62 55.79 -15.00 66.89 55.11 2 0 11.91-999 ?-999 ?-999 ? CL CL D 125 mARG^D 75 -11.84 67.52 54.45 -11.73 66.69 55.00 -10.45 66.77 52.58 -10.13 65.70 53.10 -10.89 67.95 53.44 -9.65 68.56 54.11 2 0 14.24-999 ?-999 ?-999 ? CL CL D 125 mILE^D 76 -10.43 66.95 51.26 -10.88 67.79 50.95 -8.27 66.20 50.49 -7.80 67.33 50.53 -9.78 65.99 50.39 -10.25 66.14 48.93 3 0 14.90-999 ?-999 ?-999 ? CL CL D 125 mTHR^D 77 -7.51 65.10 50.54 -8.02 64.24 50.48 -5.30 64.38 49.60 -4.08 64.43 49.53 -6.05 65.19 50.67 -5.57 64.71 52.06 2 0 12.56-999 ?-999 ?-999 ? O1 EDO C 125 mASN^D 78 -6.02 63.63 48.79 -7.01 63.63 48.97 -6.39 62.43 46.66 -7.45 61.90 46.98 -5.39 62.87 47.72 -4.66 61.65 48.29 2 0 9.03-999 ?-999 ?-999 ? O1 EDO C 125 mILE^D 79 -6.05 62.68 45.41 -5.22 63.23 45.32 -5.81 61.56 43.32 -5.05 62.27 42.65 -6.81 62.18 44.28 -7.59 63.29 43.57 3 0 8.32-999 ?-999 ?-999 ? O1 EDO C 125 mASP^D 80 -5.80 60.24 43.27 -6.46 59.80 43.89 -5.74 58.87 41.28 -6.43 57.88 41.50 -4.91 59.50 42.40 -4.17 58.42 43.19 2 0 -5.17-999 ?-999 ?-999 ? O1 EDO C 125s mILE^D 81 -5.67 59.46 40.09 -5.00 60.20 40.03 -5.71 58.27 37.93 -4.60 58.65 37.58 -6.51 59.03 38.97 -7.16 60.24 38.27 3 0 -5.14-999 ?-999 ?-999 ? O1 EDO D 126s mVAL^D 82 -6.30 57.19 37.42 -7.15 56.92 37.87 -6.83 55.93 35.39 -7.41 54.87 35.64 -5.72 56.46 36.29 -4.78 55.32 36.76 3 0 -3.58-999 ?-999 ?-999 ? O1 EDO D 126s mGLY.D 83 -7.14 56.69 34.35 -6.61 57.54 34.29 -9.57 56.24 33.96 -10.23 57.26 34.17 -8.16 56.31 33.39-999.99-999.99-999.99 1 0 6.15-999 ?-999 ?-999 ? O1 EDO D 126 mTHR.D 84 -10.02 55.01 34.22 -9.33 54.30 34.12 -11.59 54.49 36.09 -12.72 54.34 36.54 -11.40 54.75 34.59 -11.94 53.52 33.85 2 0 9.40-999 ?-999 ?-999 ? O1 EDO D 126 mVAL^D 85 -10.50 54.43 36.84 -9.64 54.54 36.33 -9.70 55.24 39.00 -8.92 55.95 38.37 -10.58 54.23 38.29 -10.15 52.80 38.69 3 0 9.25-999 ?-999 ?-999 ? O1 EDO D 126 mALA^D 86 -9.84 55.31 40.33 -10.47 54.64 40.71 -9.16 55.96 42.61 -9.97 55.16 43.08 -9.13 56.30 41.12 -9.73 57.68 40.90 2 0 8.72-999 ?-999 ?-999 ? O1 EDO D 126 mHIS^D 87 -8.25 56.59 43.35 -7.58 57.11 42.82 -8.35 57.95 45.32 -7.85 58.89 44.70 -8.24 56.53 44.79 -6.95 55.88 45.30 3 0 8.23-999 ?-999 ?-999 ? O1 EDO C 125 mALA^D 88 -9.03 58.09 46.45 -9.42 57.25 46.81 -9.08 59.23 48.60 -9.43 58.18 49.15 -9.18 59.39 47.09 -10.50 60.01 46.71 2 0 10.10-999 ?-999 ?-999 ? O1 EDO C 125 mARG^D 89 -8.59 60.26 49.28 -8.25 61.01 48.71 -9.27 61.53 51.25 -9.13 62.61 50.68 -8.57 60.27 50.74 -7.14 60.19 51.28 2 0 11.85-999 ?-999 ?-999 ? O1 EDO C 125 mVAL^D 90 -10.04 61.38 52.32 -10.09 60.44 52.66 -10.51 62.44 54.44 -10.57 61.38 55.05 -10.74 62.50 52.94 -12.26 62.45 52.65 3 0 10.96-999 ?-999 ?-999 ? CL CL D 125 mGLU^D 91 -10.23 63.59 55.05 -10.12 64.37 54.43 -11.24 64.49 57.06 -11.51 65.59 56.59 -10.08 63.67 56.49 -8.75 64.32 56.87 2 0 10.80-999 ?-999 ?-999 ? CL CL D 125 mALA^D 92 -11.91 63.94 58.05 -11.60 63.02 58.31 -12.72 64.83 60.18 -12.17 63.96 60.85 -13.01 64.63 58.70 -14.30 63.85 58.51 2 0 9.31-999 ?-999 ?-999 ? CL CL D 125 mGLU^D 93 -13.10 66.00 60.70 -13.49 66.63 60.03 -14.26 66.83 62.66 -14.98 67.56 61.98 -12.95 66.29 62.11 -11.79 67.28 62.33 2 0 11.29-999 ?-999 ?-999 ? CL CL D 125 mASN^D 94 -14.59 66.44 63.88 -13.91 65.85 64.32 -17.03 66.41 63.67 -17.99 67.16 63.49 -15.84 66.85 64.51 -15.87 68.36 64.73 2 0 -11.76-999 ?-999 ?-999 ? CL CL D 125s mTRP^D 95 -16.95 65.19 63.15 -16.02 64.81 63.14 -18.83 63.97 63.85 -18.60 62.83 64.27 -18.11 64.49 62.63 -17.70 63.33 61.73 3 0 8.54-999 ?-999 ?-999 ? CL CL D 125 mTHR.D 96 -19.69 64.80 64.43 -19.90 65.62 63.88 -19.17 64.15 66.75 -19.26 63.12 67.43 -20.27 64.54 65.75 -21.41 63.48 65.68 2 0 10.59-999 ?-999 ?-999 ? CL CL D 125 mASN.D 97 -18.14 64.98 66.83 -18.22 65.77 66.21 -16.04 63.65 67.33 -15.11 63.32 68.07 -16.99 64.79 67.73 -17.46 64.58 69.17 2 0 12.06-999 ?-999 ?-999 ? CL CL D 125s mPHE^D 98 -16.25 63.08 66.15 -17.02 63.46 65.63 -14.43 62.46 64.64 -14.73 63.35 63.86 -15.42 61.97 65.68 -16.28 60.87 65.07 3 0 9.08-999 ?-999 ?-999 ? CL CL D 125 mLYS^D 99 -13.24 61.87 64.65 -13.11 61.22 65.40 -12.04 60.93 62.77 -11.74 59.85 63.27 -12.21 62.16 63.65 -10.89 62.49 64.33 2 0 9.40-999 ?-999 ?-999 ? CL CL D 125 mPHE^D 100 -12.23 61.09 61.46 -12.40 62.04 61.19 -11.14 60.15 59.44 -10.91 61.25 58.95 -12.20 59.97 60.52 -13.56 59.82 59.81 3 0 7.01-999 ?-999 ?-999 ? CL CL D 125 mSER^D 101 -10.49 59.04 59.07 -10.60 58.27 59.70 -10.45 58.08 56.88 -10.67 56.90 57.16 -9.71 58.98 57.84 -8.30 58.45 58.10 2 0 8.81-999 ?-999 ?-999 ? CL CL D 125 mASP^D 102 -10.84 58.64 55.74 -10.57 59.59 55.64 -10.73 57.62 53.51 -10.10 58.52 52.95 -11.60 57.91 54.73 -12.81 58.74 54.28 2 0 7.78-999 ?-999 ?-999 ? CL CL D 125 mLEU^D 103 -10.72 56.36 53.08 -11.20 55.73 53.69 -11.13 55.45 50.87 -12.01 54.68 51.24 -10.07 55.95 51.84 -9.05 54.84 52.11 3 0 10.69-999 ?-999 ?-999 ? CL CL D 125 mPHE^D 104 -11.05 55.90 49.62 -10.23 56.45 49.44 -11.43 54.99 47.38 -10.27 55.25 47.05 -12.06 55.61 48.61 -12.77 56.90 48.18 3 0 11.88-999 ?-999 ?-999 ? CL CL D 125 mLEU^D 105 -12.21 54.16 46.70 -13.01 53.85 47.20 -13.09 54.21 44.53 -14.24 54.06 44.95 -11.90 53.74 45.34 -11.75 52.22 45.24 3 0 12.40-999 ?-999 ?-999 ? O1 EDO C 125 mLEU^D 106 -12.81 54.82 43.38 -11.84 54.87 43.16 -13.76 54.78 41.12 -12.67 54.51 40.60 -13.86 55.35 42.53 -13.79 56.89 42.47 3 0 13.46-999 ?-999 ?-999 ? O1 EDO D 126 mLEU^D 107 -14.93 54.60 40.51 -15.72 54.82 41.09 -15.68 55.24 38.30 -16.57 55.95 38.75 -15.04 54.15 39.14 -15.92 52.90 39.09 3 0 13.47-999 ?-999 ?-999 ? O1 EDO D 126 mLYS^D 108 -15.20 55.39 37.07 -14.40 54.83 36.86 -16.86 55.49 35.41 -16.60 54.94 34.35 -15.81 56.30 36.14 -14.78 56.85 35.17 2 0 13.22-999 ?-999 ?-999 ? O1 EDO D 126 mLEU^D 109 -18.04 55.39 36.02 -18.11 55.92 36.87 -19.87 55.37 34.42 -20.63 56.29 34.73 -19.12 54.59 35.48 -20.08 54.19 36.60 3 0 16.79-999 ?-999 ?-999 ? O1 EDO D 126 mASP.D 110 -19.65 55.01 33.16 -19.00 54.25 33.05 -19.97 57.17 32.04 -20.86 58.02 31.92 -20.30 55.68 32.04 -21.82 55.46 32.08 2 0 18.08-999 ?-999 ?-999 ? O1 EDO D 126 mGLY.D 111 -18.69 57.48 32.17 -18.09 56.70 32.36 -18.44 59.69 33.31 -17.91 60.80 33.42 -18.22 58.85 32.06-999.99-999.99-999.99 1 0 15.86-999 ?-999 ?-999 ? O1 EDO D 126 mLYS^D 112 -19.22 59.15 34.25 -19.58 58.25 34.02 -18.88 59.10 36.69 -19.16 57.92 36.91 -19.49 59.85 35.50 -21.01 60.00 35.70 2 0 16.81-999 ?-999 ?-999 ? O1 EDO D 126 mTRP^D 113 -18.04 59.80 37.46 -17.92 60.76 37.17 -18.33 58.90 39.74 -19.28 59.63 40.00 -17.36 59.22 38.61 -16.27 60.16 39.13 3 0 14.95-999 ?-999 ?-999 ? O1 EDO D 126 mTHR^D 114 -18.06 57.79 40.43 -17.23 57.31 40.12 -18.04 56.48 42.48 -17.14 55.75 42.06 -18.89 57.32 41.53 -20.08 56.48 41.01 2 0 17.16-999 ?-999 ?-999 ? CL CL D 125 mILE^D 115 -18.32 56.60 43.78 -19.05 57.24 43.99 -18.08 54.39 44.82 -19.26 54.14 45.01 -17.59 55.83 44.78 -17.77 56.44 46.18 3 0 13.95-999 ?-999 ?-999 ? CL CL D 125 mVAL^D 116 -17.16 53.44 44.65 -16.23 53.78 44.48 -17.08 51.36 46.02 -17.74 50.45 46.51 -17.51 52.02 44.71 -16.92 51.23 43.51 3 0 14.53-999 ?-999 ?-999 ? O1 EDO A 126 mASN^D 117 -15.97 51.83 46.59 -15.54 52.59 46.10 -15.05 52.36 48.84 -14.56 53.42 48.46 -15.45 51.28 47.84 -14.23 50.41 47.58 2 0 12.52-999 ?-999 ?-999 ? CL CL D 125 mLYS^D 118 -15.24 52.06 50.12 -15.68 51.18 50.28 -14.38 52.19 52.41 -15.01 51.22 52.83 -14.84 52.97 51.19 -15.99 53.89 51.59 2 0 -9.12-999 ?-999 ?-999 ? CL CL D 125s mVAL^D 119 -13.25 52.62 52.97 -12.78 53.32 52.45 -12.43 53.31 55.09 -12.19 54.38 54.56 -12.77 52.09 54.24 -11.54 51.18 54.07 3 0 8.53-999 ?-999 ?-999 ? CL CL D 125 mPHE^D 120 -12.44 53.15 56.41 -12.64 52.22 56.72 -11.48 53.85 58.59 -11.58 52.70 59.02 -12.16 54.27 57.29 -13.45 55.03 57.61 3 0 6.76-999 ?-999 ?-999 ? CL CL D 125 mHIS^D 121 -10.76 54.79 59.19 -10.65 55.63 58.66 -10.70 55.68 61.46 -10.56 56.87 61.17 -10.20 54.59 60.52 -8.66 54.60 60.49 3 0 8.57-999 ?-999 ?-999 ? CL CL D 125 mLEU^D 122 -11.31 55.25 62.56 -11.49 54.27 62.57 -10.46 56.38 64.54 -9.86 55.43 65.06 -11.67 56.15 63.65 -12.82 55.55 64.46 3 0 8.27-999 ?-999 ?-999 ? CL CL D 125 mHIS.D 123 -10.09 57.64 64.72 -10.69 58.31 64.28 -9.17 57.98 66.99 -10.27 58.31 67.44 -8.91 57.99 65.49 -8.40 59.37 65.07 3 0 11.60-999 ?-999 ?-999 ? CL CL D 125 mALA.D 124 -8.15 57.61 67.75 -7.32 57.38 67.25 -8.16 58.94 69.79 -7.53 59.82 69.21 -8.27 57.54 69.20 -7.20 56.64 69.78 2 0 14.51-999 ?-999 ?-999 ? CL CL D 125 mGLY.E 0 42.95 93.77 89.32 43.02 93.89 90.31 43.31 92.21 87.40 43.73 91.39 88.21 42.85 93.58 87.85-999.99-999.99-999.99 1 0 13.76-999 ?-999 ?-999 ? O1 EDO E 125 mMETE 1 43.23 91.96 86.09 42.89 92.73 85.55 45.10 90.60 85.24 45.76 91.61 85.00 43.60 90.67 85.53 42.83 90.41 84.23 2 0 11.60-999 ?-999 ?-999 ? O1 EDO E 125 mSER.E 2 45.64 89.38 85.27 45.03 88.67 85.63 47.01 89.16 83.29 46.05 88.73 82.65 47.00 89.13 84.82 47.48 87.77 85.31 2 0 7.89-999 ?-999 ?-999 ? O1 EDO E 125 mVAL.E 3 48.09 89.66 82.71 48.80 89.98 83.34 48.89 88.46 80.71 49.04 88.31 79.51 48.21 89.71 81.26 48.98 90.95 80.79 3 0 7.43-999 ?-999 ?-999 ? C1 EDO E 125 mLYS.E 4 49.29 87.57 81.61 49.13 87.84 82.56 48.98 85.54 80.28 47.84 85.23 80.63 49.91 86.32 81.21 50.28 85.48 82.43 2 0 -5.15-999 ?-999 ?-999 ? C1 EDO E 125s mVAL.E 5 49.47 85.22 79.09 50.40 85.54 78.92 48.45 83.05 78.60 49.41 82.34 78.93 48.67 84.48 78.12 49.33 84.47 76.73 3 0 8.14-999 ?-999 ?-999 ? C2 EDO E 125 mSER~E 6 47.19 82.63 78.62 46.53 83.29 78.26 46.10 80.50 78.06 45.40 81.04 77.20 46.82 81.32 79.12 45.91 81.46 80.34 2 0 9.69-999 ?-999 ?-999 ? C2 EDO E 125 mVAL~E 7 46.25 79.18 78.14 46.92 78.89 78.83 44.01 78.49 77.46 43.23 78.16 76.57 45.51 78.26 77.29 45.85 76.80 77.64 3 0 12.46-999 ?-999 ?-999 ? O1 EDO E 126 mASP~E 8 43.62 79.03 78.60 44.37 79.28 79.22 41.61 80.30 78.01 40.56 80.08 77.40 42.22 79.25 78.92 42.07 79.67 80.38 2 0 14.39-999 ?-999 ?-999 ? C2 EDO E 125 mASP~E 9 42.27 81.45 77.91 43.13 81.47 78.42 41.95 82.33 75.63 41.19 82.85 74.81 41.77 82.58 77.12 42.51 83.87 77.50 2 0 12.40-999 ?-999 ?-999 ? O1 EDO E 126 mILE~E 10 42.97 81.55 75.28 43.54 81.26 76.05 42.04 80.36 73.39 41.65 80.48 72.24 43.21 81.17 73.90 44.50 80.35 73.75 3 0 9.98-999 ?-999 ?-999 ? O1 EDO E 126 mASP~E 11 41.49 79.51 74.25 41.93 79.51 75.16 39.03 79.43 73.96 38.11 79.15 73.19 40.36 78.67 73.89 40.28 77.44 74.81 2 0 13.36-999 ?-999 ?-999 ? O1 EDO E 126 mGLY~E 12 38.94 80.38 74.89 39.74 80.47 75.48 37.61 82.09 73.79 36.50 82.42 73.39 37.75 81.20 75.01-999.99-999.99-999.99 1 0 14.79-999 ?-999 ?-999 ? O1 EDO E 126 mILE~E 13 38.74 82.48 73.21 39.57 82.16 73.66 38.53 82.48 70.77 37.89 82.92 69.82 38.73 83.32 72.01 40.03 84.11 71.86 3 0 12.28-999 ?-999 ?-999 ? O1 EDO E 126 mTHR~E 14 39.08 81.27 70.78 39.62 81.06 71.60 37.45 79.90 69.58 36.92 79.71 68.49 38.90 80.35 69.67 39.82 79.11 69.82 2 0 12.74-999 ?-999 ?-999 ? O1 EDO E 126 mGLU~E 15 36.80 79.74 70.73 37.33 79.99 71.54 34.48 80.27 70.16 33.60 79.92 69.37 35.43 79.25 70.77 35.03 78.95 72.22 2 0 16.43-999 ?-999 ?-999 ? O1 EDO E 126 mVAL~E 16 34.65 81.54 70.53 35.40 81.69 71.18 34.10 82.84 68.51 33.21 83.18 67.73 33.80 82.60 69.99 33.95 83.91 70.79 3 0 16.86-999 ?-999 ?-999 ? O1 EDO E 126 mLEU~E 17 35.35 82.64 68.11 35.99 82.38 68.84 35.18 81.66 65.88 34.90 81.83 64.69 35.74 82.80 66.72 37.26 82.87 66.58 3 0 15.03-999 ?-999 ?-999 ? O1 EDO E 126 mASN~E 18 35.03 80.49 66.50 35.36 80.49 67.44 32.93 79.52 65.66 32.33 78.91 64.79 34.43 79.32 65.86 34.65 78.07 66.70 2 0 17.45-999 ?-999 ?-999 ? O1 EDO E 126 mVAL~E 19 32.33 80.36 66.50 32.92 80.73 67.22 30.73 81.49 65.06 29.84 81.21 64.26 30.92 80.68 66.34 30.37 81.49 67.55 3 0 20.22-999 ?-999 ?-999 ? O1 EDO E 126 mTYR~E 20 31.60 82.49 64.88 32.26 82.59 65.61 31.88 82.55 62.43 31.20 82.68 61.42 31.56 83.34 63.69 32.54 84.50 63.87 3 0 19.58-999 ?-999 ?-999 ? O1 EDO E 126 mMETE 21 32.93 81.73 62.50 33.36 81.70 63.40 32.41 79.87 60.96 32.29 79.53 59.78 33.40 80.96 61.34 34.75 80.31 61.65 2 0 19.12-999 ?-999 ?-999 ? O1 EDO E 126 mASN~E 22 31.73 79.31 61.94 31.94 79.66 62.85 29.50 78.87 61.05 28.93 78.29 60.13 30.74 78.27 61.68 30.37 77.53 62.98 2 0 22.18-999 ?-999 ?-999 ? O1 EDO E 126 mALA~E 23 29.09 80.04 61.55 29.66 80.38 62.30 28.19 81.15 59.59 27.29 81.20 58.77 27.93 80.73 61.02 27.60 81.95 61.87 2 0 24.24-999 ?-999 ?-999 ? O1 EDO E 126 mALA~E 24 29.45 81.47 59.30 30.08 81.42 60.08 29.50 80.71 57.00 28.89 80.93 55.95 29.84 81.84 57.96 31.33 82.16 57.90 2 0 23.50-999 ?-999 ?-999 ? O1 EDO E 126 mGLU~E 25 29.86 79.49 57.39 30.19 79.46 58.34 28.40 77.72 56.39 28.01 77.29 55.31 29.79 78.32 56.52 30.74 77.25 57.04 2 0 25.08-999 ?-999 ?-999 ? O1 EDO E 126 mSER~E 26 27.66 77.68 57.49 28.05 78.15 58.29 25.33 77.63 58.42 24.38 76.96 58.84 26.37 76.99 57.50 26.59 75.52 57.88 2 0 25.29-999 ?-999 ?-999 ? O1 EDO B 125 mGLY~E 27 25.49 78.91 58.72 26.24 79.36 58.24 23.93 80.83 59.14 24.18 81.27 58.01 24.62 79.59 59.67-999.99-999.99-999.99 1 0 23.73-999 ?-999 ?-999 ? O1 EDO B 125 mTHR~E 28 23.07 81.41 59.97 22.96 80.94 60.84 23.02 83.83 60.24 23.93 83.70 61.05 22.35 82.62 59.61 20.89 82.57 60.09 2 0 23.32-999 ?-999 ?-999 ? O1 EDO B 125 mGLY~E 29 22.57 85.02 59.85 21.83 84.98 59.17 22.87 86.34 61.87 23.75 86.76 62.62 23.11 86.25 60.38-999.99-999.99-999.99 1 0 25.68-999 ?-999 ?-999 ? O1 EDO B 125 mGLU~E 30 21.68 85.94 62.29 21.06 85.63 61.56 22.21 85.01 64.49 22.60 85.30 65.62 21.32 85.96 63.70 19.85 85.58 63.88 2 0 23.28-999 ?-999 ?-999 ? O1 EDO B 125 mGLU~E 31 22.52 83.86 63.89 22.11 83.74 62.99 24.83 83.38 64.57 25.61 82.96 65.42 23.39 82.88 64.52 23.35 81.54 63.76 2 0 22.81-999 ?-999 ?-999 ? O1 EDO B 125 mMETE 32 25.16 84.30 63.67 24.41 84.56 63.06 26.72 85.94 64.64 27.84 86.14 65.11 26.50 84.85 63.59 26.75 85.41 62.18 2 0 24.36-999 ?-999 ?-999 ? O1 EDO E 126 mSER~E 33 25.65 86.63 65.01 24.80 86.33 64.58 25.98 87.26 67.39 26.28 88.05 68.27 25.73 87.74 65.96 24.45 88.58 65.92 2 0 24.76-999 ?-999 ?-999 ? O1 EDO E 126 mALA.E 34 25.86 85.95 67.60 25.60 85.42 66.80 27.56 85.46 69.32 27.92 85.22 70.48 26.09 85.36 68.92 25.66 83.91 68.93 2 0 24.18-999 ?-999 ?-999 ? O1 EDO E 126 mALA.E 35 28.41 85.81 68.36 27.99 85.95 67.47 30.22 87.43 68.69 31.39 87.77 68.88 29.84 85.96 68.62 30.64 85.26 67.53 2 0 20.43-999 ?-999 ?-999 ? O1 EDO E 126 mPHE^E 36 29.23 88.31 68.57 28.32 87.90 68.53 28.76 90.53 69.62 27.59 90.29 69.93 29.47 89.75 68.51 29.00 90.30 67.16 3 0 21.13-999 ?-999 ?-999 ? O1 EDO E 126 mHIS^E 37 29.48 91.48 70.20 30.44 91.49 69.91 27.72 93.12 70.53 27.63 93.24 69.31 28.92 92.42 71.16 29.99 93.45 71.54 3 0 22.27-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^E 38 26.79 93.59 71.36 26.99 93.43 72.33 25.92 95.59 70.18 25.12 96.10 69.40 25.59 94.26 70.87 24.62 94.51 72.02 2 0 25.91-999 ?-999 ?-999 ? C1 EDO E 126 mASP^E 39 27.09 96.14 70.47 27.65 95.61 71.11 28.74 97.24 69.00 29.48 98.19 68.75 27.51 97.41 69.90 27.82 98.42 71.00 2 0 25.08-999 ?-999 ?-999 ? C1 EDO E 126 mALA^E 40 28.95 96.02 68.53 28.27 95.34 68.80 30.01 96.52 66.38 28.94 96.96 65.98 30.10 95.73 67.68 30.19 94.24 67.40 2 0 22.05-999 ?-999 ?-999 ? C1 EDO E 126 mTHR^E 41 31.15 96.68 65.72 31.95 96.26 66.15 31.88 96.61 63.37 32.51 95.59 63.64 31.20 97.42 64.46 31.99 98.72 64.63 2 0 22.15-999 ?-999 ?-999 ? C1 EDO E 126 mILE^E 42 31.74 97.08 62.13 31.15 97.89 62.07 32.70 97.54 59.92 31.81 98.27 59.49 32.40 96.48 60.98 31.56 95.35 60.35 3 0 21.68-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^E 43 33.96 97.62 59.51 34.59 97.04 60.02 35.04 97.65 57.32 35.74 96.70 57.63 34.35 98.49 58.40 35.30 99.60 58.88 3 0 22.15-999 ?-999 ?-999 ? C1 EDO E 126 mGLY^E 44 34.84 98.02 56.06 34.24 98.82 55.94 35.00 97.76 53.60 33.87 98.23 53.44 35.46 97.30 54.97-999.99-999.99-999.99 1 0 22.68-999 ?-999 ?-999 ? C1 EDO E 126 mTYR^E 45 35.88 97.61 52.62 36.74 97.20 52.91 35.16 96.83 50.38 35.57 95.69 50.59 35.60 98.01 51.24 36.85 98.64 50.61 3 0 25.33-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^E 46 34.29 97.13 49.41 33.88 98.03 49.50 34.21 96.99 47.02 33.33 97.69 46.54 33.99 96.21 48.31 32.55 95.69 48.37 3 0 27.72-999 ?-999 ?-999 ? C1 EDO E 126 mGLY.E 47 35.41 96.86 46.47 36.00 96.17 46.89 36.21 99.03 45.86 36.95 99.13 46.84 35.81 97.67 45.34-999.99-999.99-999.99 1 0 29.50-999 ?-999 ?-999 ? C1 EDO E 126 mASP.E 48 35.72 100.08 45.21 35.15 99.84 44.42 34.92 101.91 46.65 35.04 103.00 47.21 35.98 101.44 45.65 36.03 102.38 44.44 2 0 30.69-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^E 49 33.90 101.09 46.86 33.95 100.22 46.37 33.04 100.97 49.18 33.47 99.84 49.38 32.80 101.47 47.76 31.48 100.91 47.23 2 0 30.86-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 50 32.76 101.82 50.16 32.49 102.73 49.85 31.53 100.78 51.98 30.66 101.42 52.56 32.84 101.45 51.57 33.09 102.68 52.44 3 0 28.37-999 ?-999 ?-999 ? C1 EDO E 126 mALA^E 51 31.42 99.49 51.67 32.25 99.09 51.30 29.76 98.66 53.32 28.57 98.62 53.63 30.17 98.75 51.86 30.32 97.35 51.28 2 0 28.76-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^E 52 30.75 98.62 54.20 31.67 98.62 53.80 31.13 99.79 56.31 32.33 100.02 56.19 30.50 98.57 55.64 31.05 97.28 56.23 3 0 26.39-999 ?-999 ?-999 ? C1 EDO E 126 mASN^E 53 30.31 100.56 57.01 29.38 100.21 57.09 30.44 101.97 59.07 30.22 103.08 59.55 30.76 101.82 57.58 30.18 103.00 56.79 2 0 26.87-999 ?-999 ?-999 ? C1 EDO E 126 mGLY^E 54 30.42 100.85 59.79 30.54 100.01 59.26 29.25 99.85 61.76 29.62 98.98 62.55 30.24 100.88 61.23-999.99-999.99-999.99 1 0 25.46-999 ?-999 ?-999 ? C1 EDO E 126 mPRO^E 55 27.98 99.96 61.36 27.83 100.68 60.68 27.16 97.59 61.62 27.26 97.16 60.47 26.93 99.08 61.88 25.68 99.56 61.13 3 0 27.18-999 ?-999 ?-999 ? C1 EDO E 126 mILE~E 56 27.23 96.81 62.69 27.18 97.30 63.56 26.10 94.71 62.00 26.14 93.59 61.50 27.36 95.36 62.59 27.64 94.73 63.97 3 0 25.22-999 ?-999 ?-999 ? C1 EDO E 126 mLYS~E 57 24.99 95.43 62.08 25.09 96.31 62.53 23.85 94.69 60.04 23.15 93.84 59.48 23.73 94.94 61.53 22.61 95.94 61.80 2 0 28.73-999 ?-999 ?-999 ? C1 EDO E 126 mASP~E 58 24.74 95.43 59.39 25.25 96.06 59.98 25.64 94.01 57.60 25.52 93.52 56.47 24.94 95.32 57.95 25.76 96.51 57.44 2 0 28.85-999 ?-999 ?-999 ? C1 EDO E 126 mLEU~E 59 26.37 93.45 58.56 26.42 93.99 59.40 26.01 91.02 58.46 26.11 90.04 57.73 27.02 92.16 58.37 28.11 91.97 59.43 3 0 26.11-999 ?-999 ?-999 ? C1 EDO E 126 mTYR~E 60 25.05 91.16 59.37 25.08 92.03 59.87 23.01 90.09 58.49 22.45 89.03 58.18 24.06 90.12 59.60 23.35 90.34 60.94 3 0 28.07-999 ?-999 ?-999 ? O1 EDO E 126 mASP~E 61 22.73 91.25 57.91 23.22 92.03 58.30 22.39 90.79 55.53 21.74 90.06 54.79 21.78 91.36 56.81 21.39 92.82 56.57 2 0 29.57-999 ?-999 ?-999 ? O1 EDO B 125 mTRP~E 62 23.66 91.13 55.29 24.06 91.72 55.99 24.59 89.17 54.13 24.56 88.51 53.09 24.37 90.68 54.10 25.72 91.39 53.99 3 0 30.13-999 ?-999 ?-999 ? O1 EDO E 126 mHIS~E 63 24.81 88.62 55.32 24.80 89.26 56.08 23.73 86.42 55.27 23.74 85.23 54.95 25.04 87.19 55.45 25.67 86.87 56.81 3 0 28.56-999 ?-999 ?-999 ? O1 EDO E 126 mASN~E 64 22.61 87.11 55.48 22.76 88.05 55.80 20.95 86.51 53.76 20.37 85.55 53.26 21.29 86.54 55.25 20.21 87.32 56.02 2 0 26.71-999 ?-999 ?-999 ? O2 EDO B 125 mSER~E 65 21.32 87.58 53.04 21.78 88.28 53.58 21.96 86.75 50.83 21.50 85.87 50.11 21.05 87.69 51.61 21.27 89.12 51.13 2 0 28.94-999 ?-999 ?-999 ? O2 EDO B 125 mASN~E 66 23.26 86.96 50.99 23.48 87.74 51.58 24.11 84.66 50.70 24.26 83.79 49.85 24.28 86.14 50.35 25.67 86.62 50.76 2 0 30.88-999 ?-999 ?-999 ? O2 EDO B 125 mGLY~E 67 23.81 84.39 51.96 23.73 85.20 52.55 24.91 82.40 52.90 25.98 82.96 52.70 23.61 83.03 52.43-999.99-999.99-999.99 1 0 27.86-999 ?-999 ?-999 ? O2 EDO B 125 mPRO.E 68 24.80 81.22 53.54 23.86 80.91 53.64 26.93 80.09 52.91 26.50 79.83 51.79 25.96 80.47 54.03 25.33 79.20 54.62 3 0 27.77-999 ?-999 ?-999 ? O1 EDO B 125 mALA.E 69 28.21 80.05 53.24 28.39 80.27 54.20 29.77 78.29 52.54 30.85 78.10 53.10 29.26 79.70 52.28 30.39 80.70 52.39 2 0 27.45-999 ?-999 ?-999 ? O1 EDO E 126 mLYS.E 70 29.01 77.30 52.10 28.22 77.60 51.56 30.73 75.44 52.01 31.18 74.39 52.46 29.31 75.90 52.40 28.27 74.99 51.72 2 0 28.47-999 ?-999 ?-999 ? O1 EDO E 126 mASN.E 71 31.42 76.23 51.19 30.96 77.09 50.96 33.89 76.69 51.28 35.02 76.63 50.79 32.75 75.85 50.71 32.80 75.94 49.18 2 0 27.15-999 ?-999 ?-999 ? O1 EDO E 126 mVAL.E 72 33.60 77.45 52.33 32.67 77.34 52.68 35.56 77.64 53.77 35.20 76.72 54.50 34.57 78.38 52.89 33.88 79.49 53.71 3 0 23.61-999 ?-999 ?-999 ? O1 EDO E 126 mGLN^E 73 36.83 78.04 53.68 36.99 78.73 52.97 38.44 78.65 55.41 39.14 79.52 54.91 37.87 77.52 54.55 38.99 76.88 53.72 2 0 20.71-999 ?-999 ?-999 ? O1 EDO E 126 mSER^E 74 38.13 78.62 56.70 37.61 77.81 56.98 39.61 79.23 58.56 39.52 78.14 59.13 38.52 79.69 57.61 37.31 80.17 58.41 2 0 17.41-999 ?-999 ?-999 ? O1 EDO E 126 mARG^E 75 40.63 80.07 58.76 40.56 80.92 58.25 42.08 80.92 60.53 42.27 82.03 60.04 41.74 79.74 59.64 42.98 79.35 58.83 2 0 14.00-999 ?-999 ?-999 ? O1 EDO E 126 mILE^E 76 42.15 80.70 61.83 41.79 79.81 62.13 44.21 81.70 62.56 44.84 80.65 62.61 42.70 81.69 62.74 42.38 81.36 64.20 3 0 10.61-999 ?-999 ?-999 ? O1 EDO E 126 mTHR^E 77 44.79 82.88 62.35 44.17 83.66 62.34 46.94 83.74 63.25 48.15 83.59 63.43 46.24 82.97 62.13 46.58 83.62 60.76 2 0 -8.36-999 ?-999 ?-999 ? O1 EDO E 126s mASN^E 78 46.20 84.55 64.00 45.24 84.60 63.73 45.81 85.50 66.28 44.63 85.74 66.09 46.78 85.28 65.13 47.35 86.63 64.67 2 0 -5.11-999 ?-999 ?-999 ? O1 EDO E 126s mILE^E 79 46.34 85.40 67.49 47.30 85.10 67.50 46.54 86.37 69.69 47.39 85.72 70.31 45.59 85.69 68.70 44.98 84.42 69.33 3 0 -4.69-999 ?-999 ?-999 ? O1 EDO E 126s mASP^E 80 46.41 87.69 69.80 45.69 88.08 69.22 46.38 88.99 71.86 45.65 89.97 71.73 47.23 88.49 70.69 47.84 89.67 69.93 2 0 -3.93-999 ?-999 ?-999 ? C1 EDO E 126s mILE^E 81 46.50 88.31 72.99 47.17 87.57 72.97 46.51 89.45 75.16 47.73 89.31 75.26 45.70 88.63 74.16 45.19 87.35 74.86 3 0 7.18-999 ?-999 ?-999 ? O2 EDO E 126 mVAL^E 82 45.82 90.32 75.89 44.85 90.38 75.65 45.44 91.42 78.07 44.96 92.54 78.20 46.45 91.11 76.95 47.09 92.39 76.38 3 0 9.17-999 ?-999 ?-999 ? O2 EDO E 126 mGLY.E 83 45.12 90.40 78.86 45.51 89.52 78.59 42.80 90.55 79.72 42.15 89.51 79.84 44.28 90.58 80.03-999.99-999.99-999.99 1 0 11.55-999 ?-999 ?-999 ? C1 EDO E 125 mTHR.E 84 42.26 91.70 79.31 42.92 92.44 79.16 40.46 92.18 77.65 39.28 92.21 77.29 40.83 91.85 79.09 40.25 92.94 80.00 2 0 14.62-999 ?-999 ?-999 ? O2 EDO E 126 mVAL^E 85 41.45 92.46 76.82 42.36 92.44 77.25 42.13 91.89 74.58 43.13 91.38 75.08 41.21 92.75 75.42 41.47 94.22 75.08 3 0 12.60-999 ?-999 ?-999 ? C1 EDO E 126 mALA^E 86 41.81 91.74 73.30 40.99 92.23 73.02 42.49 91.34 70.96 41.63 92.14 70.61 42.60 90.90 72.42 42.19 89.43 72.55 2 0 9.36-999 ?-999 ?-999 ? C1 EDO E 126 mHIS^E 87 43.38 90.82 70.14 44.10 90.29 70.60 43.40 89.60 68.08 44.09 88.73 68.60 43.32 90.99 68.70 44.47 91.87 68.21 3 0 8.01-999 ?-999 ?-999 ? C1 EDO E 126 mALA^E 88 42.68 89.38 66.99 42.09 90.15 66.72 42.66 88.39 64.77 42.03 89.37 64.36 42.76 88.13 66.26 41.66 87.18 66.70 2 0 8.16-999 ?-999 ?-999 ? C1 EDO E 126 mARG^E 89 43.28 87.54 63.97 43.84 86.86 64.44 42.65 86.29 61.98 43.01 85.23 62.48 43.15 87.62 62.52 44.49 87.99 61.88 2 0 -9.61-999 ?-999 ?-999 ? O1 EDO E 126s mVAL^E 90 41.81 86.35 60.95 41.60 87.28 60.64 41.35 85.25 58.83 41.17 86.32 58.26 41.24 85.15 60.34 39.76 84.95 60.72 3 0 12.39-999 ?-999 ?-999 ? O1 EDO E 126 mGLU^E 91 41.67 84.14 58.19 41.87 83.36 58.79 40.58 83.18 56.26 40.46 82.02 56.65 41.71 84.07 56.75 43.06 83.51 56.27 2 0 14.90-999 ?-999 ?-999 ? O1 EDO E 126 mALA^E 92 39.73 83.75 55.40 39.89 84.72 55.25 38.90 82.88 53.26 39.26 83.86 52.59 38.66 83.00 54.77 37.32 83.66 55.05 2 0 18.45-999 ?-999 ?-999 ? O1 EDO E 126 mGLU^E 93 38.69 81.68 52.72 38.45 80.98 53.39 37.56 80.76 50.78 36.95 79.96 51.47 38.82 81.43 51.29 40.05 80.58 50.99 2 0 21.40-999 ?-999 ?-999 ? O1 EDO E 126 mASN.E 94 37.18 81.11 49.56 37.80 81.75 49.11 34.72 80.86 49.78 33.79 80.04 49.81 35.97 80.60 48.93 36.10 79.11 48.62 2 0 25.06-999 ?-999 ?-999 ? O1 EDO E 126 mTRP.E 95 34.71 81.99 50.47 35.58 82.47 50.52 32.59 82.92 49.95 32.65 84.08 49.53 33.49 82.47 51.09 33.78 83.64 52.05 3 0 24.64-999 ?-999 ?-999 ? O1 EDO E 126 mTHR.E 96 31.79 82.00 49.42 31.77 81.15 49.94 31.91 82.84 47.11 31.56 83.84 46.50 31.02 82.25 48.21 29.83 83.20 48.45 2 0 28.43-999 ?-999 ?-999 ? O1 EDO E 126 mASN.E 97 33.05 82.19 46.89 33.19 81.41 47.50 34.73 83.89 46.16 35.22 84.56 45.25 34.00 82.58 45.85 33.31 82.67 44.48 2 0 28.33-999 ?-999 ?-999 ? O1 EDO E 126 mPHE.E 98 34.79 84.25 47.45 34.27 83.65 48.06 36.70 84.96 48.78 36.66 83.87 49.34 35.54 85.42 47.91 34.65 86.36 48.74 3 0 25.56-999 ?-999 ?-999 ? O1 EDO E 126 mLYS^E 99 37.71 85.82 48.92 37.64 86.63 48.33 38.95 86.82 50.74 39.18 87.92 50.24 38.81 85.60 49.85 40.11 85.37 49.09 2 0 22.14-999 ?-999 ?-999 ? O1 EDO E 126 mPHE^E 100 38.80 86.63 52.05 38.66 85.67 52.31 40.00 87.63 53.99 40.45 86.54 54.32 38.84 87.74 53.00 37.55 87.77 53.82 3 0 19.56-999 ?-999 ?-999 ? O1 EDO E 126 mSER^E 101 40.46 88.78 54.48 40.18 89.59 53.95 40.56 89.66 56.72 40.25 90.83 56.50 41.31 88.85 55.67 42.66 89.49 55.36 2 0 16.07-999 ?-999 ?-999 ? C1 EDO E 126 mASP^E 102 40.25 89.03 57.85 40.57 88.09 57.89 40.40 90.05 60.10 41.11 89.20 60.63 39.50 89.68 58.93 38.39 88.76 59.46 2 0 14.93-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 103 40.35 91.31 60.51 39.82 91.91 59.92 40.00 92.05 62.81 39.06 92.81 62.60 41.03 91.75 61.73 41.85 93.01 61.44 3 0 12.57-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^E 104 40.19 91.45 63.98 41.04 90.93 64.05 39.81 92.20 66.32 40.99 92.02 66.63 39.22 91.56 65.07 38.67 90.18 65.44 3 0 12.57-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 105 38.98 92.94 67.03 38.14 93.20 66.56 38.25 92.67 69.30 37.06 92.75 69.05 39.28 93.33 68.40 39.24 94.85 68.56 3 0 12.68-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 106 38.72 92.00 70.35 39.72 92.03 70.45 37.88 91.86 72.68 38.88 92.46 73.10 37.83 91.30 71.26 38.15 89.81 71.27 3 0 13.47-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 107 36.80 91.64 73.42 36.09 91.11 72.95 36.15 90.99 75.67 35.12 90.38 75.39 36.66 92.11 74.78 35.68 93.29 74.83 3 0 15.79-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^E 108 36.88 90.71 76.74 37.76 91.19 76.79 35.31 90.47 78.54 35.57 91.21 79.49 36.41 89.77 77.75 37.57 89.36 78.65 2 0 16.86-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 109 34.07 90.28 78.10 34.00 89.68 77.30 32.39 90.01 79.85 31.80 88.96 79.59 32.92 90.90 78.74 31.82 91.18 77.72 3 0 20.50-999 ?-999 ?-999 ? C1 EDO E 126 mASP.E 110 32.59 90.44 81.09 33.08 91.30 81.16 32.67 88.26 82.22 31.96 87.30 82.49 32.11 89.68 82.25 30.58 89.64 82.28 2 0 22.60-999 ?-999 ?-999 ? C1 EDO E 125 mGLY.E 111 33.96 88.14 81.89 34.41 88.99 81.64 34.46 86.03 80.63 35.11 85.00 80.48 34.63 86.85 81.90-999.99-999.99-999.99 1 0 19.89-999 ?-999 ?-999 ? C1 EDO E 125 mLYS^E 112 33.60 86.48 79.72 33.15 87.34 79.97 33.76 86.61 77.28 33.32 87.75 77.14 33.37 85.75 78.48 31.90 85.34 78.37 2 0 19.48-999 ?-999 ?-999 ? O1 EDO E 126 mTRP^E 113 34.61 86.05 76.41 34.86 85.11 76.63 34.04 86.97 74.18 33.19 86.11 73.96 35.11 86.77 75.25 36.30 86.04 74.63 3 0 16.50-999 ?-999 ?-999 ? O1 EDO E 126 mTHR^E 114 34.12 88.11 73.50 34.87 88.70 73.79 33.87 89.47 71.51 34.67 90.27 71.96 33.19 88.46 72.43 31.88 89.07 72.99 2 0 17.63-999 ?-999 ?-999 ? O1 EDO E 126 mILE^E 115 33.55 89.42 70.23 32.88 88.71 70.00 33.45 91.70 69.33 32.23 91.78 69.21 34.13 90.33 69.25 33.96 89.79 67.81 3 0 16.63-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^E 116 34.23 92.76 69.53 35.20 92.53 69.65 33.95 94.88 68.23 33.14 95.70 67.82 33.69 94.12 69.55 34.23 94.96 70.75 3 0 18.11-999 ?-999 ?-999 ? C1 EDO E 126 mASN^E 117 35.06 94.59 67.57 35.64 93.90 67.99 35.78 94.32 65.20 36.44 93.31 65.44 35.37 95.27 66.31 36.51 96.27 66.50 2 0 17.22-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^E 118 35.39 94.67 63.98 34.80 95.48 63.95 36.12 94.87 61.67 35.44 95.88 61.46 35.80 93.93 62.81 34.71 92.95 62.38 2 0 17.14-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^E 119 37.19 94.55 60.95 37.75 93.84 61.37 38.00 94.04 58.79 38.48 93.03 59.30 37.49 95.17 59.67 38.57 96.26 59.78 3 0 17.66-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^E 120 37.87 94.20 57.48 37.47 95.07 57.20 38.84 93.76 55.29 38.65 94.94 55.00 38.28 93.16 56.56 37.11 92.23 56.23 3 0 18.20-999 ?-999 ?-999 ? C1 EDO E 126 mHIS^E 121 39.55 92.92 54.53 39.73 92.04 54.96 39.57 92.19 52.24 39.78 91.00 52.50 40.02 93.28 53.21 41.55 93.42 53.19 3 0 19.65-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^E 122 38.92 92.60 51.16 38.73 93.58 51.16 39.61 91.65 49.02 39.84 92.63 48.32 38.52 91.69 50.09 37.20 92.17 49.47 3 0 22.60-999 ?-999 ?-999 ? C1 EDO E 126 mHIS.E 123 40.28 90.50 48.92 39.96 89.78 49.53 40.87 90.37 46.54 39.90 89.70 46.18 41.37 90.33 47.98 42.09 89.00 48.24 3 0 -22.90-999 ?-999 ?-999 ? C1 EDO E 126s mALA.E 124 41.55 91.16 45.72 42.33 91.63 46.15 41.33 90.03 43.54 42.16 89.17 43.88 41.19 91.33 44.32 42.05 92.41 43.69 2 0 26.46-999 ?-999 ?-999 ? C1 EDO E 126 mGLY.F 0 43.05 95.71 40.48 43.07 95.90 39.50 44.34 95.73 42.62 45.39 95.78 41.96 43.02 95.42 41.94-999.99-999.99-999.99 1 0 28.98-999 ?-999 ?-999 ? C1 EDO E 126 mMETF 1 44.31 95.95 43.93 43.40 95.84 44.35 46.19 95.10 45.31 45.55 94.07 45.54 45.51 96.32 44.67 45.21 97.37 45.74 2 0 26.17-999 ?-999 ?-999 ? C1 EDO E 126 mSER.F 2 47.48 95.23 45.56 47.86 96.11 45.25 48.25 94.42 47.72 48.09 95.55 48.19 48.27 94.20 46.22 49.72 94.25 45.71 2 0 -23.66-999 ?-999 ?-999 ? C1 EDO E 126s mVAL.F 3 48.43 93.35 48.48 48.52 92.49 47.97 49.91 93.28 50.40 50.18 93.19 51.61 48.47 93.43 49.94 47.62 92.35 50.63 3 0 -19.88-999 ?-999 ?-999 ? C1 EDO E 126s mLYS.F 4 50.83 93.24 49.45 50.47 93.19 48.52 52.51 94.49 50.63 52.16 95.60 50.26 52.25 93.26 49.77 53.10 93.31 48.50 2 0 19.96-999 ?-999 ?-999 ? C1 EDO E 126 mVAL.F 5 53.11 94.28 51.80 53.40 93.33 51.96 54.38 96.32 52.23 55.49 95.90 51.91 53.32 95.36 52.75 53.73 94.83 54.13 3 0 18.11-999 ?-999 ?-999 ? C1 EDO E 126 mSER~F 6 54.03 97.60 52.16 53.10 97.79 52.48 55.36 99.58 52.77 54.65 99.75 53.76 54.94 98.62 51.66 54.29 99.41 50.53 2 0 20.94-999 ?-999 ?-999 ? C1 EDO E 126 mVAL~F 7 56.54 100.18 52.61 57.03 99.90 51.78 56.19 102.41 53.56 56.19 103.16 54.53 57.05 101.14 53.56 58.53 101.51 53.26 3 0 21.51-999 ?-999 ?-999 ? C1 EDO E 126 mASP~F 8 55.47 102.64 52.47 55.58 101.97 51.74 53.44 103.67 53.35 53.11 104.60 54.07 54.60 103.81 52.38 54.05 103.97 50.96 2 0 23.55-999 ?-999 ?-999 ? C1 EDO E 126 mASP~F 9 52.84 102.48 53.37 53.21 101.82 52.72 52.20 102.15 55.71 51.50 102.60 56.61 51.73 102.20 54.26 51.04 100.88 53.88 2 0 20.75-999 ?-999 ?-999 ? C1 EDO E 126 mILE~F 10 53.38 101.59 55.93 53.82 101.21 55.11 54.05 102.98 57.81 53.64 103.23 58.94 53.96 101.56 57.26 55.35 100.92 57.25 3 0 18.57-999 ?-999 ?-999 ? C1 EDO E 126 mASP~F 11 54.58 103.90 57.01 54.85 103.55 56.11 53.39 106.00 57.55 53.22 106.87 58.39 54.73 105.29 57.42 55.60 106.04 56.42 2 0 21.55-999 ?-999 ?-999 ? C2 EDO E 126 mGLY~F 12 52.44 105.62 56.70 52.71 104.92 56.05 50.44 105.91 58.08 49.83 106.78 58.69 51.11 106.21 56.75-999.99-999.99-999.99 1 0 22.32-999 ?-999 ?-999 ? C1 EDO E 126 mILE~F 13 50.57 104.67 58.53 51.11 104.07 57.93 50.74 104.87 60.94 50.14 105.42 61.86 49.97 104.25 59.78 49.99 102.73 59.91 3 0 19.09-999 ?-999 ?-999 ? C1 EDO E 126 mTHR~F 14 52.06 104.80 60.87 52.40 104.32 60.06 52.57 106.84 62.10 52.65 107.36 63.22 52.91 105.37 61.89 54.39 105.26 61.49 2 0 19.27-999 ?-999 ?-999 ? C2 EDO E 126 mGLU~F 15 52.19 107.51 61.02 52.10 106.95 60.19 50.68 109.23 61.90 50.71 110.09 62.77 51.92 108.94 61.06 51.76 109.48 59.64 2 0 22.84-999 ?-999 ?-999 ? C2 EDO E 126 mVAL~F 16 49.60 108.51 61.62 49.72 107.83 60.91 48.44 108.26 63.78 47.78 108.80 64.67 48.34 108.73 62.33 47.14 108.05 61.63 3 0 22.37-999 ?-999 ?-999 ? C1 EDO E 126 mLEU~F 17 49.27 107.24 64.03 49.68 106.84 63.21 50.31 107.87 66.12 50.07 108.12 67.29 49.53 106.79 65.39 50.30 105.46 65.39 3 0 19.64-999 ?-999 ?-999 ? C2 EDO E 126 mASN~F 18 51.24 108.51 65.42 51.33 108.19 64.47 51.17 110.79 66.36 51.51 111.55 67.26 52.03 109.60 65.98 53.10 110.05 64.97 2 0 22.15-999 ?-999 ?-999 ? C2 EDO E 126 mVAL~F 19 50.06 110.97 65.65 49.93 110.31 64.91 48.45 111.75 67.27 48.26 112.63 68.10 49.14 112.05 65.95 48.08 112.23 64.83 3 0 24.72-999 ?-999 ?-999 ? C2 EDO E 126 mTYR~F 20 48.10 110.49 67.46 48.33 109.88 66.71 48.37 110.10 69.88 48.00 110.58 70.95 47.42 110.05 68.68 46.89 108.63 68.49 3 0 22.75-999 ?-999 ?-999 ? C2 EDO E 126 mMETF 21 49.59 109.60 69.69 49.76 109.29 68.75 51.04 110.93 71.17 51.33 111.18 72.34 50.57 109.54 70.76 51.78 108.70 70.32 2 0 21.87-999 ?-999 ?-999 ? C2 EDO E 126 mASN~F 22 51.13 111.83 70.20 50.84 111.50 69.30 50.52 114.00 71.14 50.83 114.91 71.92 51.60 113.18 70.46 52.05 113.85 69.16 2 0 25.46-999 ?-999 ?-999 ? C2 EDO E 126 mALA~F 23 49.27 113.68 70.86 49.17 112.97 70.16 48.06 113.81 72.95 47.75 114.55 73.87 48.14 114.32 71.52 46.85 114.04 70.78 2 0 26.90-999 ?-999 ?-999 ? C2 EDO E 126 mALA~F 24 48.35 112.52 73.12 48.55 112.02 72.28 49.30 112.72 75.36 48.92 113.10 76.47 48.37 111.93 74.45 48.82 110.47 74.37 2 0 24.91-999 ?-999 ?-999 ? C2 EDO E 126 mGLU~F 25 50.51 113.00 74.88 50.64 112.72 73.93 51.26 115.13 75.93 51.31 115.59 77.07 51.53 113.65 75.68 52.90 113.48 75.02 2 0 26.63-999 ?-999 ?-999 ? C2 EDO E 126 mSER~F 26 50.99 115.89 74.88 50.84 115.39 74.03 49.80 118.00 74.21 49.93 119.15 73.80 50.92 117.34 75.02 52.27 117.94 74.61 2 0 30.12-999 ?-999 ?-999 ? C2 EDO E 126 mGLY~F 27 48.70 117.29 74.01 48.69 116.40 74.47 46.24 117.64 73.81 46.08 117.04 74.88 47.62 117.78 73.18-999.99-999.99-999.99 1 0 30.55-999 ?-999 ?-999 ? C2 EDO E 126 mTHR~F 28 45.23 118.19 73.13 45.51 118.64 72.28 43.14 116.92 73.00 43.71 116.20 72.19 43.85 118.13 73.59 43.06 119.40 73.21 2 0 31.67-999 ?-999 ?-999 ? C2 EDO E 126 mGLY~F 29 41.90 116.70 73.41 41.57 117.35 74.10 40.67 115.88 71.47 40.38 114.96 70.71 41.11 115.60 72.89-999.99-999.99-999.99 1 0 29.99-999 ?-999 ?-999 ? C1 EDO E 126 mGLU~F 30 40.65 117.16 71.10 40.91 117.80 71.82 41.42 117.38 68.79 41.21 117.09 67.61 40.26 117.56 69.76 39.81 119.02 69.76 2 0 31.85-999 ?-999 ?-999 ? C1 EDO E 126 mGLU~F 31 42.64 117.56 69.28 42.66 117.85 70.24 44.03 115.83 68.28 44.57 115.39 67.26 43.82 117.33 68.47 45.06 117.94 69.13 2 0 30.65-999 ?-999 ?-999 ? C1 EDO E 126 mMETF 32 43.59 115.06 69.27 43.16 115.58 70.02 42.71 112.95 68.32 42.98 111.90 67.75 43.72 113.61 69.27 43.54 113.08 70.69 2 0 27.06-999 ?-999 ?-999 ? C1 EDO E 126 mSER~F 33 41.55 113.59 68.15 41.48 114.46 68.64 40.86 113.07 65.82 40.18 112.45 64.99 40.49 113.04 67.31 39.18 113.80 67.54 2 0 27.54-999 ?-999 ?-999 ? C1 EDO E 126 mALA.F 34 41.92 113.79 65.49 42.36 114.25 66.26 43.08 112.58 63.68 43.46 112.43 62.53 42.39 113.88 64.11 43.34 115.06 63.96 2 0 28.06-999 ?-999 ?-999 ? C1 EDO E 126 mALA.F 35 43.23 111.66 64.62 42.91 111.93 65.53 42.73 109.29 64.22 43.04 108.12 64.01 43.81 110.36 64.33 44.82 109.99 65.41 2 0 24.31-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^F 36 41.47 109.70 64.34 41.37 110.69 64.39 39.25 109.09 63.38 39.01 110.25 63.05 40.35 108.77 64.39 39.73 108.78 65.79 3 0 24.05-999 ?-999 ?-999 ? C1 EDO E 126 mHIS^F 37 38.59 108.05 62.91 38.98 107.16 63.17 36.30 108.80 62.93 36.26 108.61 64.14 37.40 108.18 62.08 36.98 106.79 61.58 3 0 25.44-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^F 38 35.40 109.55 62.29 35.53 109.61 61.30 33.50 109.16 63.80 33.01 109.43 64.89 34.32 110.19 63.02 33.42 110.99 62.07 2 0 28.52-999 ?-999 ?-999 ? C1 EDO E 126 mASP^F 39 33.37 107.97 63.22 33.89 107.87 62.37 33.42 105.84 64.42 33.08 104.65 64.39 32.55 106.91 63.80 31.67 106.27 62.72 2 0 26.96-999 ?-999 ?-999 ? C1 EDO E 126 mALA^F 40 34.55 106.25 64.98 34.72 107.24 64.90 34.87 104.89 66.98 33.94 105.51 67.50 35.46 105.33 65.65 36.82 105.98 65.85 2 0 23.59-999 ?-999 ?-999 ? C1 EDO E 126 mTHR^F 41 35.40 103.81 67.54 36.16 103.41 67.03 36.04 102.97 69.76 37.17 102.76 69.34 34.90 103.29 68.80 34.05 102.02 68.59 2 0 22.25-999 ?-999 ?-999 ? C1 EDO E 126 mILE^F 42 35.71 102.94 71.05 34.77 103.20 71.24 36.01 101.74 73.18 34.95 102.11 73.69 36.68 102.55 72.08 37.39 103.79 72.69 3 0 20.76-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^F 43 36.63 100.62 73.53 37.43 100.40 72.98 37.33 99.52 75.59 38.47 99.35 75.16 36.17 99.79 74.64 35.62 98.46 74.13 3 0 19.81-999 ?-999 ?-999 ? C1 EDO E 126 mGLY^F 44 37.04 99.50 76.89 36.07 99.62 77.11 37.53 99.34 79.32 36.61 100.09 79.62 38.06 99.30 77.90-999.99-999.99-999.99 1 0 19.46-999 ?-999 ?-999 ? C1 EDO E 126 mTYR^F 45 38.13 98.53 80.19 38.86 97.99 79.79 38.60 99.36 82.47 39.80 99.50 82.26 37.74 98.46 81.60 37.88 97.03 82.13 3 0 20.63-999 ?-999 ?-999 ? O1 EDO E 125 mVAL^F 46 37.96 99.97 83.47 36.97 99.96 83.39 38.21 99.88 85.83 37.19 100.24 86.41 38.67 100.60 84.57 38.37 102.10 84.67 3 0 20.92-999 ?-999 ?-999 ? O1 EDO E 125 mGLY.F 47 38.95 98.86 86.22 39.79 98.72 85.70 37.53 97.00 86.85 37.76 96.29 85.86 38.54 98.01 87.33-999.99-999.99-999.99 1 0 19.60-999 ?-999 ?-999 ? O1 EDO E 125 mASP.F 48 36.40 96.92 87.54 36.34 97.55 88.31 34.28 96.69 86.31 33.31 96.06 85.89 35.34 96.00 87.17 34.68 95.41 88.42 2 0 21.37-999 ?-999 ?-999 ? O1 EDO E 125 mLYS^F 49 34.48 97.97 86.04 35.33 98.35 86.40 33.97 98.93 83.82 35.17 99.09 83.56 33.51 98.75 85.27 33.29 100.12 85.93 2 0 24.12-999 ?-999 ?-999 ? O1 EDO E 125 mLEU^F 50 33.03 98.90 82.89 32.11 98.69 83.23 33.24 100.65 81.20 32.30 101.12 80.56 33.33 99.15 81.49 32.39 98.37 80.57 3 0 24.36-999 ?-999 ?-999 ? C1 EDO E 126 mALA^F 51 34.23 101.38 81.70 34.96 100.85 82.12 34.12 103.35 80.19 33.60 104.44 79.95 34.24 102.84 81.63 35.50 103.39 82.28 2 0 25.83-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^F 52 34.61 102.56 79.24 35.04 101.72 79.59 33.75 101.80 77.09 34.20 100.65 77.03 34.51 102.89 77.82 35.90 103.10 77.21 3 0 24.02-999 ?-999 ?-999 ? C1 EDO E 126 mASN^F 53 32.60 102.16 76.54 32.41 103.14 76.58 31.19 101.53 74.56 30.03 101.25 74.22 31.71 101.17 75.95 30.53 100.91 76.90 2 0 24.36-999 ?-999 ?-999 ? C1 EDO E 126 mGLY^F 54 32.04 102.15 73.74 32.90 102.44 74.18 32.08 103.76 71.83 32.91 103.90 70.92 31.73 102.38 72.34-999.99-999.99-999.99 1 0 24.26-999 ?-999 ?-999 ? C1 EDO E 126 mPRO^F 55 31.43 104.80 72.38 30.83 104.54 73.13 33.03 106.69 72.08 33.57 106.69 73.18 31.61 106.18 71.91 30.65 106.98 72.81 3 0 26.81-999 ?-999 ?-999 ? C1 EDO E 126 mILE~F 56 33.63 107.14 70.98 33.08 107.05 70.15 34.97 109.10 71.61 36.02 109.64 71.97 34.98 107.70 70.99 35.57 107.77 69.57 3 0 25.63-999 ?-999 ?-999 ? C1 EDO E 126 mLYS~F 57 33.79 109.69 71.72 33.03 109.17 71.33 34.15 110.89 73.81 34.72 111.84 74.34 33.65 110.98 72.38 32.18 111.42 72.36 2 0 29.19-999 ?-999 ?-999 ? C1 EDO E 126 mASP~F 58 33.93 109.74 74.43 33.47 109.04 73.87 35.85 109.58 75.97 36.35 109.90 77.04 34.33 109.53 75.82 33.80 108.18 76.33 2 0 28.28-999 ?-999 ?-999 ? C1 EDO E 126 mLEU~F 59 36.56 109.26 74.90 36.03 109.00 74.09 38.53 110.72 74.99 39.43 111.04 75.77 38.02 109.29 74.93 38.61 108.58 73.71 3 0 25.92-999 ?-999 ?-999 ? C1 EDO E 126 mTYR~F 60 37.95 111.58 74.15 37.21 111.19 73.61 37.95 113.75 75.31 38.68 114.61 75.79 38.37 112.97 74.07 37.78 113.63 72.82 3 0 28.78-999 ?-999 ?-999 ? C1 EDO E 126 mASP~F 61 36.77 113.43 75.83 36.28 112.72 75.32 37.17 113.75 78.21 37.53 114.64 78.99 36.26 114.07 77.04 34.84 113.58 77.36 2 0 31.33-999 ?-999 ?-999 ? C1 EDO E 126 mTRP~F 62 37.52 112.48 78.34 37.15 111.87 77.64 39.79 112.61 79.28 40.43 112.94 80.27 38.39 112.03 79.42 38.46 110.50 79.45 3 0 29.42-999 ?-999 ?-999 ? C1 EDO E 126 mHIS~F 63 40.27 112.73 78.05 39.64 112.44 77.32 41.67 114.75 78.06 42.75 115.31 78.26 41.62 113.25 77.81 42.08 112.93 76.39 3 0 28.67-999 ?-999 ?-999 ? C2 EDO E 126 mASN~F 64 40.52 115.40 78.06 39.72 114.84 77.83 40.41 117.04 79.90 41.04 117.96 80.41 40.45 116.82 78.39 39.22 117.47 77.73 2 0 32.44-999 ?-999 ?-999 ? C2 EDO E 126 mSER~F 65 39.69 116.16 80.61 39.23 115.47 80.05 40.94 115.88 82.70 41.41 116.58 83.60 39.60 116.23 82.06 38.53 115.26 82.58 2 0 32.93-999 ?-999 ?-999 ? O1 EDO E 125 mASN~F 66 41.53 114.79 82.23 41.03 114.34 81.49 43.97 115.17 82.33 44.97 115.27 83.05 42.79 114.30 82.76 43.02 112.85 82.31 2 0 29.77-999 ?-999 ?-999 ? O1 EDO E 125 mGLY~F 67 43.86 115.77 81.15 43.00 115.60 80.68 46.05 115.82 79.98 46.04 114.59 80.00 44.92 116.61 80.62-999.99-999.99-999.99 1 0 31.41-999 ?-999 ?-999 ? O1 EDO E 125 mPRO.F 68 47.03 116.53 79.41 46.89 117.52 79.46 49.10 115.14 79.71 49.46 115.63 80.78 48.20 115.93 78.76 48.96 117.14 78.21 3 0 29.87-999 ?-999 ?-999 ? C2 EDO E 126 mALA.F 69 49.46 113.92 79.31 49.03 113.63 78.46 51.84 113.44 79.64 52.45 112.71 78.86 50.41 113.11 80.06 50.13 111.64 79.82 2 0 26.83-999 ?-999 ?-999 ? O1 EDO E 125 mLYS.F 70 52.38 114.53 80.18 51.81 114.99 80.86 54.80 113.97 80.02 55.87 114.03 79.42 53.70 115.00 79.77 54.04 116.31 80.48 2 0 28.43-999 ?-999 ?-999 ? O1 EDO E 125 mASN.F 71 54.53 113.02 80.92 53.61 113.05 81.30 55.33 110.69 80.58 55.98 109.70 80.92 55.53 112.03 81.28 55.53 111.81 82.79 2 0 25.25-999 ?-999 ?-999 ? O1 EDO E 125 mVAL.F 72 54.43 110.66 79.61 54.01 111.55 79.39 55.21 109.03 77.93 55.76 109.87 77.22 54.11 109.42 78.92 52.76 109.51 78.17 3 0 23.16-999 ?-999 ?-999 ? O1 EDO E 125 mGLN^F 73 55.53 107.74 77.93 55.12 107.21 78.68 55.56 106.14 76.12 55.00 105.20 76.69 56.39 107.15 76.91 57.60 106.46 77.55 2 0 21.27-999 ?-999 ?-999 ? C2 EDO E 126 mSER^F 74 55.45 106.36 74.81 55.96 107.16 74.48 55.49 104.84 72.85 56.37 105.47 72.27 54.65 105.50 73.94 53.53 106.32 73.29 2 0 18.53-999 ?-999 ?-999 ? C2 EDO E 126 mARG^F 75 55.20 103.57 72.57 54.46 103.18 73.12 54.96 102.00 70.73 54.14 101.29 71.28 55.93 102.83 71.55 56.97 101.90 72.19 2 0 15.79-999 ?-999 ?-999 ? C2 EDO E 126 mILE^F 76 55.06 102.11 69.40 55.61 102.87 69.08 55.15 99.84 68.59 56.38 99.83 68.53 54.39 101.16 68.53 54.36 101.66 67.07 3 0 13.72-999 ?-999 ?-999 ? C2 EDO E 126 mTHR^F 77 54.42 98.74 68.71 53.43 98.89 68.73 54.59 96.48 67.71 55.22 95.46 67.45 55.05 97.42 68.81 54.77 96.76 70.17 2 0 10.26-999 ?-999 ?-999 ? C2 EDO E 126 mASN^F 78 53.48 96.82 67.05 53.03 97.65 67.38 52.26 96.82 64.92 51.54 97.76 65.25 53.01 96.00 65.95 52.13 94.86 66.46 2 0 9.10-999 ?-999 ?-999 ? C2 EDO E 126 mILE^F 79 52.44 96.45 63.65 53.11 95.71 63.54 51.52 96.00 61.48 52.42 95.69 60.70 51.74 97.06 62.54 52.54 98.23 61.92 3 0 11.56-999 ?-999 ?-999 ? C1 EDO E 126 mASP^F 80 50.32 95.42 61.47 49.68 95.81 62.14 49.01 94.85 59.49 47.82 95.06 59.74 49.97 94.33 60.56 49.34 93.19 61.36 2 0 -10.75-999 ?-999 ?-999 ? C1 EDO E 126s mILE^F 81 49.54 95.04 58.28 50.49 94.74 58.20 48.38 94.64 56.13 49.16 93.77 55.74 48.80 95.66 57.19 49.63 96.76 56.50 3 0 14.31-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^F 82 47.14 94.77 55.67 46.60 95.45 56.15 45.75 94.82 53.65 44.52 94.85 53.78 46.64 93.96 54.55 45.88 92.71 55.05 3 0 16.12-999 ?-999 ?-999 ? C1 EDO E 126 mGLY.F 83 46.39 95.54 52.73 47.39 95.51 52.80 45.05 97.57 52.29 45.70 98.61 52.41 45.68 96.31 51.74-999.99-999.99-999.99 1 0 19.82-999 ?-999 ?-999 ? C1 EDO E 126 mTHR.F 84 43.77 97.47 52.63 43.40 96.54 52.60 42.71 98.71 54.50 42.18 99.71 54.98 42.98 98.64 53.00 41.62 98.64 52.28 2 0 20.77-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^F 85 43.07 97.67 55.23 43.46 96.91 54.71 44.18 97.20 57.37 45.04 96.58 56.74 42.90 97.67 56.68 41.72 96.77 57.13 3 0 17.58-999 ?-999 ?-999 ? C1 EDO E 126 mALA^F 86 44.29 97.49 58.66 43.51 97.98 59.05 45.17 97.03 60.91 44.12 97.47 61.38 45.47 97.11 59.43 46.58 98.11 59.19 2 0 14.38-999 ?-999 ?-999 ? C1 EDO E 126 mHIS^F 87 46.11 96.45 61.64 46.86 96.06 61.10 47.32 97.05 63.63 48.33 97.14 62.92 46.06 96.40 63.09 45.96 94.95 63.57 3 0 11.52-999 ?-999 ?-999 ? C1 EDO E 126 mALA^F 88 47.28 97.53 64.86 46.39 97.44 65.32 48.39 98.03 66.99 47.34 98.24 67.58 48.46 98.12 65.47 48.61 99.56 65.04 2 0 11.38-999 ?-999 ?-999 ? C1 EDO E 126 mARG^F 89 49.51 97.72 67.61 50.27 97.47 67.01 50.49 98.89 69.50 51.49 99.19 68.86 49.60 97.74 69.06 50.13 96.40 69.58 2 0 10.24-999 ?-999 ?-999 ? C2 EDO E 126 mVAL^F 90 50.11 99.54 70.60 49.26 99.22 71.00 50.95 100.49 72.66 49.93 100.31 73.31 50.90 100.63 71.15 50.31 102.02 70.80 3 0 13.02-999 ?-999 ?-999 ? C2 EDO E 126 mGLU^F 91 52.15 100.56 73.21 52.90 100.69 72.57 52.61 101.82 75.25 53.39 102.59 74.70 52.33 100.44 74.65 53.47 99.47 74.97 2 0 13.70-999 ?-999 ?-999 ? C2 EDO E 126 mALA^F 92 51.95 102.12 76.37 51.33 101.40 76.69 52.51 103.15 78.50 52.05 102.19 79.12 52.14 103.39 77.04 50.88 104.24 76.95 2 0 17.36-999 ?-999 ?-999 ? C2 EDO E 126 mGLU^F 93 53.35 104.03 79.03 53.68 104.72 78.39 53.79 105.37 81.01 54.22 106.31 80.34 53.75 103.96 80.43 55.11 103.27 80.58 2 0 17.51-999 ?-999 ?-999 ? O1 EDO E 125 mASN^F 94 53.33 105.50 82.25 53.02 104.65 82.66 52.40 107.79 82.22 52.65 109.00 82.26 53.30 106.79 82.93 54.71 107.35 83.09 2 0 19.88-999 ?-999 ?-999 ? O1 EDO E 125 mTRP^F 95 51.36 107.28 81.58 51.37 106.29 81.48 49.56 108.58 82.32 48.56 107.97 82.69 50.30 108.14 81.08 49.37 107.38 80.14 3 0 21.86-999 ?-999 ?-999 ? O1 EDO E 125 mTHR.F 96 50.06 109.63 82.96 50.79 110.10 82.46 49.60 108.86 85.24 48.61 108.58 85.93 49.59 110.05 84.28 48.19 110.70 84.23 2 0 23.54-999 ?-999 ?-999 ? O1 EDO E 125 mASN.F 97 50.72 108.15 85.27 51.41 108.47 84.61 50.18 105.77 85.76 50.22 104.76 86.47 50.94 107.02 86.16 50.58 107.40 87.61 2 0 20.34-999 ?-999 ?-999 ? O1 EDO E 125 mPHE^F 98 49.51 105.82 84.62 49.54 106.70 84.15 49.63 103.90 83.10 50.53 104.47 82.48 48.78 104.65 84.12 47.44 105.06 83.49 3 0 18.55-999 ?-999 ?-999 ? O1 EDO E 125 mLYS^F 99 49.36 102.60 82.97 48.65 102.27 83.59 49.00 101.05 81.16 48.19 100.29 81.69 50.04 101.75 82.00 50.91 100.71 82.71 2 0 15.67-999 ?-999 ?-999 ? O1 EDO E 125 mPHE^F 100 49.02 101.30 79.85 49.78 101.88 79.56 48.63 99.88 77.88 49.82 99.98 77.57 48.02 100.77 78.95 47.27 101.91 78.25 3 0 16.34-999 ?-999 ?-999 ? O1 EDO E 125 mSER^F 101 47.79 99.02 77.31 46.94 98.90 77.81 46.99 98.65 75.09 45.83 98.35 75.32 48.10 98.31 76.08 48.15 96.80 76.32 2 0 12.95-999 ?-999 ?-999 ? C2 EDO E 126 mASP^F 102 47.36 99.32 74.01 48.35 99.51 73.96 46.39 98.77 71.81 47.43 98.30 71.35 46.41 99.73 72.99 46.71 101.15 72.50 2 0 13.58-999 ?-999 ?-999 ? C2 EDO E 126 mLEU^F 103 45.19 98.49 71.33 44.44 98.90 71.84 44.11 98.45 69.22 43.02 98.88 69.60 44.99 97.65 70.16 44.31 96.32 70.54 3 0 11.70-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^F 104 44.59 98.66 68.00 45.46 98.21 67.81 43.49 98.70 65.81 44.19 97.76 65.42 43.88 99.49 67.04 44.74 100.67 66.60 3 0 13.87-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^F 105 42.37 99.09 65.21 41.79 99.67 65.77 41.99 99.97 63.02 41.34 100.94 63.40 42.03 98.69 63.85 40.68 97.98 63.81 3 0 14.93-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^F 106 42.71 99.97 61.91 43.20 99.12 61.72 42.11 100.86 59.71 41.90 99.70 59.35 42.74 101.15 61.05 44.18 101.65 60.86 3 0 17.56-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^F 107 41.81 101.92 58.97 41.99 102.79 59.42 41.93 102.85 56.76 42.09 104.00 57.16 41.25 101.81 57.63 39.74 102.05 57.65 3 0 20.42-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^F 108 42.33 102.44 55.56 42.21 101.47 55.39 41.75 104.07 53.89 41.41 103.74 52.76 42.90 103.37 54.60 43.78 102.63 53.60 2 0 22.65-999 ?-999 ?-999 ? C1 EDO E 126 mLEU^F 109 41.15 105.03 54.58 41.57 105.22 55.47 40.32 106.69 52.95 40.78 107.81 53.19 39.97 105.74 54.09 39.32 106.52 55.23 3 0 25.73-999 ?-999 ?-999 ? C1 EDO E 126 mASP.F 110 40.10 106.24 51.72 39.74 105.31 51.69 41.86 107.36 50.41 42.24 108.49 50.09 40.37 107.05 50.54 39.57 108.36 50.59 2 0 28.65-999 ?-999 ?-999 ? C1 EDO E 126 mGLY.F 111 42.69 106.36 50.66 42.25 105.51 50.94 44.81 107.04 51.80 46.04 106.98 51.90 44.13 106.52 50.54-999.99-999.99-999.99 1 0 27.16-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^F 112 44.04 107.54 52.75 43.06 107.54 52.53 44.24 107.17 55.18 43.07 106.92 55.45 44.60 108.06 53.99 44.12 109.49 54.24 2 0 26.06-999 ?-999 ?-999 ? C1 EDO E 126 mTRP^F 113 45.25 106.71 55.91 46.16 107.00 55.59 44.43 106.64 58.24 44.83 107.76 58.53 45.03 105.86 57.07 46.34 105.21 57.51 3 0 22.52-999 ?-999 ?-999 ? C1 EDO E 126 mTHR^F 114 43.46 106.01 58.91 43.23 105.11 58.54 42.36 105.48 61.02 42.01 104.39 60.58 42.80 106.60 60.07 41.57 107.42 59.65 2 0 22.42-999 ?-999 ?-999 ? C1 EDO E 126 mILE^F 115 42.37 105.75 62.32 42.66 106.68 62.54 40.46 104.68 63.43 39.82 105.67 63.79 41.97 104.75 63.31 42.56 105.08 64.69 3 0 20.08-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^F 116 39.89 103.51 63.15 40.53 102.81 62.85 38.03 102.65 64.59 36.92 102.86 65.07 38.44 103.32 63.27 37.86 102.50 62.09 3 0 20.70-999 ?-999 ?-999 ? C1 EDO E 126 mASN^F 117 38.92 101.85 65.18 39.80 101.79 64.71 39.78 101.12 67.39 40.94 101.18 66.98 38.60 101.14 66.42 38.14 99.71 66.12 2 0 18.31-999 ?-999 ?-999 ? C1 EDO E 126 mLYS^F 118 39.47 101.00 68.67 38.49 100.85 68.85 39.99 100.37 70.97 38.91 100.65 71.49 40.47 101.10 69.72 40.72 102.58 70.03 2 0 16.99-999 ?-999 ?-999 ? C1 EDO E 126 mVAL^F 119 40.78 99.42 71.44 41.55 99.18 70.85 41.80 98.83 73.55 42.89 98.76 72.99 40.52 98.78 72.73 40.05 97.32 72.57 3 0 15.63-999 ?-999 ?-999 ? C1 EDO E 126 mPHE^F 120 41.68 98.94 74.87 40.74 98.95 75.20 42.72 98.20 76.97 41.62 97.90 77.42 42.85 99.06 75.72 43.08 100.51 76.13 3 0 15.56-999 ?-999 ?-999 ? C1 EDO E 126 mHIS^F 121 43.87 97.80 77.51 44.68 98.00 76.95 44.77 98.00 79.75 45.90 98.36 79.42 43.93 97.14 78.80 44.54 95.74 78.70 3 0 15.17-999 ?-999 ?-999 ? O2 EDO E 126 mLEU^F 122 44.20 98.32 80.91 43.25 98.04 80.99 45.54 98.03 82.91 44.83 97.22 83.51 44.93 99.04 81.96 43.99 99.98 82.71 3 0 15.69-999 ?-999 ?-999 ? O1 EDO E 125 mHIS.F 123 46.86 98.07 83.06 47.29 98.84 82.58 47.46 97.28 85.35 47.53 98.41 85.85 47.59 97.08 83.84 49.07 97.10 83.45 3 0 12.29-999 ?-999 ?-999 ? O1 EDO E 125 mALA.F 124 47.30 96.18 86.07 47.27 95.33 85.53 48.46 96.70 88.18 49.54 96.60 87.60 47.17 96.22 87.53 46.79 94.85 88.06 2 0 12.09-999 ?-999 ?-999 ? O1 EDO E 125