HEADER UNKNOWN FUNCTION 18-OCT-07 2RLD COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 STRAIN: VPI-5482, DSM 2079, NCTC 10582, E50; SOURCE 5 ATCC: 29148; SOURCE 6 GENE: NP_809265.1, BT_0352; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 5 13 HET MSE A 37 8 HET MSE B 5 8 HET MSE B 37 8 HET MSE C 1 5 HET MSE C 5 5 HET MSE C 37 8 HET MSE D 37 8 HET MSE E 37 8 HET CA D 121 1 HET CA A 121 1 HET CA C 121 1 HET CL A 122 1 HET CL D 122 1 HET EDO B 121 4 HET EDO A 123 4 HET EDO C 122 4 HET EDO C 123 4 HET EDO B 122 4 HET EDO A 124 4 HET EDO B 123 4 HET EDO A 125 4 HET EDO B 124 4 HET EDO E 121 4 HET EDO A 126 4 HET EDO D 123 4 HET EDO B 125 4 HET EDO A 127 4 HET EDO E 122 4 HET EDO E 123 4 SITE 1 AC1 8 HOH B 131 ASP D 102 HOH D 130 HOH D 142 SITE 1 AC2 6 ASP A 4 ASP A 7 ASN A 8 HOH A 157 SITE 1 AC3 5 ASP C 4 ASP C 7 ASN C 8 HOH C 190 SITE 1 AC4 2 PHE A 35 EDO B 125 SITE 1 AC5 3 HOH C 125 PHE D 35 HOH D 175 SITE 1 AC6 5 ARG A 2 GLU A 3 ASP A 4 LYS B 33 SITE 1 AC7 4 ARG A 20 GLN A 95 SER A 98 HOH A 188 SITE 1 AC8 5 THR C 46 SER C 47 ALA C 50 GLU D 77 SITE 1 AC9 3 ASN C 23 GLN C 95 HOH C 151 SITE 1 BC1 5 LYS B 39 HOH B 135 HOH B 182 TYR E 25 SITE 1 BC2 5 GLY A 0 MSE A 1 GLU A 3 LYS A 6 SITE 1 BC3 6 TYR A 90 HOH A 130 VAL B 22 ASN B 23 SITE 1 BC4 4 LYS A 26 HOH A 209 THR C 88 GLU C 89 SITE 1 BC5 6 ARG B 20 ASN B 23 HOH B 153 HOH B 184 SITE 1 BC6 3 ARG E 93 GLU E 97 HOH E 202 SITE 1 BC7 1 ASN A 30 SITE 1 BC8 7 LYS D 26 HOH D 208 HOH D 214 THR E 88 SITE 1 BC9 2 CL A 122 ASN B 30 SITE 1 CC1 9 SER A 47 ALA A 50 GLU A 54 HOH A 151 SITE 1 CC2 4 TYR E 96 GLU E 97 ASN E 100 ASN E 101 SITE 1 CC3 7 TYR D 25 GLN E 32 LYS E 33 TYR E 90 mGLY.A 0 71.18 42.62 59.23 71.90 42.56 59.92 70.56 42.09 56.90 71.72 41.69 56.79 70.11 42.71 58.20-999.99-999.99-999.99 1 0 -3.33-999 ?-999 ?-999 ? O2 EDO A 124s mMETA 1 69.67 41.99 55.92 68.74 42.29 56.16 70.63 42.62 53.76 70.57 43.80 54.13 70.07 41.48 54.61 68.89 40.78 53.90 2 0 -4.15-999 ?-999 ?-999 ? O2 EDO A 124s mARG~A 2 71.22 42.26 52.63 71.28 41.27 52.50 70.60 44.15 51.26 69.49 43.69 51.00 71.73 43.24 51.70 72.32 42.56 50.47 2 0 -5.28-999 ?-999 ?-999 ? O2 EDO A 124s mGLU~A 3 70.88 45.46 51.17 71.82 45.71 51.40 69.28 46.04 49.39 68.07 46.12 49.16 69.84 46.40 50.76 70.36 47.84 50.69 2 0 5.50-999 ?-999 ?-999 ? O2 EDO A 124s mASP~A 4 70.16 45.66 48.48 71.11 45.64 48.78 68.90 44.01 47.03 68.43 43.69 45.94 69.72 45.30 47.14 70.89 45.31 46.13 2 0 4.19-999 ?-999 ?-999 ? CA CA A 121s mMETA 5 68.71 43.27 48.14 69.18 43.64 48.95 66.49 42.30 48.72 65.61 41.46 48.56 67.88 42.05 48.16 68.51 40.97 49.04 2 0 4.65-999 ?-999 ?-999 ? CA CA A 121 mLYS.A 6 66.31 43.42 49.40 67.10 44.04 49.38 63.85 43.82 49.17 62.77 43.29 49.47 65.06 43.71 50.10 65.23 44.96 50.96 2 0 -6.39-999 ?-999 ?-999 ? CA CA A 121s mASP.A 7 64.05 44.42 48.00 64.96 44.82 47.87 62.61 43.06 46.49 61.44 42.71 46.39 62.97 44.46 47.01 63.33 45.41 45.88 2 0 -5.09-999 ?-999 ?-999 ? CA CA A 121s mASN.A 8 63.63 42.26 46.19 64.53 42.68 46.30 62.64 40.06 46.76 61.74 39.30 46.41 63.41 40.89 45.73 64.74 40.17 45.44 2 0 -5.19-999 ?-999 ?-999 ? CA CA A 121s mVAL.A 9 63.02 40.20 48.03 63.74 40.89 48.15 61.00 39.89 49.42 60.12 39.08 49.64 62.43 39.42 49.12 63.33 39.46 50.40 3 0 8.34-999 ?-999 ?-999 ? CA CA A 121 mVAL.A 10 60.78 41.20 49.42 61.57 41.76 49.19 58.45 41.37 48.63 57.28 41.12 48.90 59.44 41.73 49.72 59.45 43.25 50.05 3 0 9.83-999 ?-999 ?-999 ? CA CA A 121 mLYS.A 11 58.93 41.28 47.39 59.87 41.60 47.27 57.64 39.31 46.62 56.45 38.97 46.53 58.10 40.77 46.32 58.87 40.87 45.00 2 0 9.88-999 ?-999 ?-999 ? CA CA A 121 mASP.A 12 58.58 38.46 46.99 59.49 38.86 47.08 57.41 36.91 48.47 56.42 36.18 48.45 58.28 37.06 47.24 59.56 36.23 47.39 2 0 11.75-999 ?-999 ?-999 ? CA CA A 121 mLYS.A 13 57.76 37.60 49.54 58.56 38.18 49.41 55.57 38.01 50.65 54.66 37.49 51.29 57.01 37.51 50.79 57.72 38.32 51.89 2 0 13.82-999 ?-999 ?-999 ? CA CA A 121 mSER.A 14 55.37 39.05 49.83 56.19 39.39 49.38 53.09 38.67 48.88 51.88 38.64 49.14 54.02 39.61 49.65 54.06 41.00 49.04 2 0 12.40-999 ?-999 ?-999 ? C2 EDO A 127 mLEU.A 15 53.63 37.93 47.93 54.59 38.14 47.72 52.49 35.78 48.26 51.34 35.41 48.39 52.86 36.89 47.26 53.62 36.31 46.06 3 0 12.59-999 ?-999 ?-999 ? C2 EDO A 127 mGLU.A 16 53.47 35.26 48.99 54.38 35.61 48.78 52.13 34.72 51.05 51.26 33.97 51.49 53.15 34.25 50.01 54.44 33.81 50.69 2 0 13.24-999 ?-999 ?-999 ? C2 EDO A 123 mPHE.A 17 52.23 35.99 51.40 52.96 36.49 50.94 49.92 36.67 51.79 48.97 36.43 52.50 51.33 36.57 52.38 51.83 37.92 52.86 3 0 11.66-999 ?-999 ?-999 ? C2 EDO A 123 mALA.A 18 49.79 37.05 50.52 50.66 37.27 50.07 47.80 35.76 49.88 46.60 35.63 50.13 48.47 37.13 49.86 48.65 37.64 48.42 2 0 11.88-999 ?-999 ?-999 ? O1 EDO A 127 mVAL.A 19 48.61 34.72 49.70 49.57 34.96 49.52 47.56 33.05 51.15 46.42 32.50 51.27 48.12 33.35 49.76 49.21 32.31 49.34 3 0 11.41-999 ?-999 ?-999 ? O2 EDO A 125 mARG.A 20 48.33 33.39 52.19 49.22 33.77 51.93 46.53 33.95 53.83 45.67 33.45 54.55 47.86 33.21 53.57 48.86 33.74 54.58 2 0 -8.39-999 ?-999 ?-999 ? O2 EDO A 123s mILE.A 21 46.41 35.15 53.26 47.17 35.42 52.67 44.01 35.34 52.86 42.92 35.31 53.45 45.23 35.97 53.51 45.46 37.42 53.03 3 0 10.07-999 ?-999 ?-999 ? O2 EDO A 123 mVAL.A 22 44.17 34.85 51.63 45.06 35.01 51.20 42.65 32.95 51.83 41.47 32.72 52.03 43.10 34.13 50.99 43.45 33.71 49.55 3 0 8.74-999 ?-999 ?-999 ? C1 EDO A 126 mASN.A 23 43.63 32.19 52.35 44.56 32.46 52.09 42.66 31.47 54.53 41.74 30.82 55.01 43.33 31.05 53.21 44.58 30.18 53.41 2 0 8.37-999 ?-999 ?-999 ? O2 EDO A 126 mLEU.A 24 43.05 32.62 55.06 43.80 33.07 54.58 40.92 33.50 55.93 40.03 33.20 56.72 42.39 33.15 56.25 43.13 34.38 56.76 3 0 7.86-999 ?-999 ?-999 ? O2 EDO A 123 mTYR.A 25 40.72 34.14 54.78 41.56 34.38 54.30 38.52 33.23 54.22 37.36 33.21 54.73 39.38 34.47 54.28 39.47 35.13 52.89 3 0 6.99-999 ?-999 ?-999 ? C1 EDO A 126 mLYS.A 26 39.06 32.17 53.61 40.00 32.31 53.29 37.93 30.36 54.80 36.81 29.98 55.02 38.29 30.93 53.43 39.07 29.86 52.64 2 0 -4.40-999 ?-999 ?-999 ? C1 EDO A 126s mPHE.A 27 38.90 30.35 55.72 39.78 30.65 55.35 37.53 30.72 57.78 36.61 30.15 58.42 38.65 29.92 57.12 39.93 30.02 57.97 3 0 7.62-999 ?-999 ?-999 ? C1 EDO A 126 mLEU.A 28 37.58 32.03 57.62 38.32 32.35 57.02 35.21 32.71 57.80 34.29 32.61 58.62 36.64 32.93 58.28 37.06 34.39 58.17 3 0 8.41-999 ?-999 ?-999 ? C1 EDO A 126 mVAL.A 29 35.05 32.61 56.49 35.90 32.64 55.97 33.16 31.06 56.09 31.98 30.88 56.48 33.71 32.47 55.89 33.77 32.80 54.39 3 0 5.88-999 ?-999 ?-999 ? O1 EDO A 126 mASN.A 30 33.99 30.06 55.81 34.92 30.37 55.60 33.44 28.06 57.20 32.46 27.35 57.48 33.57 28.64 55.81 34.52 27.76 54.98 2 0 -5.68-999 ?-999 ?-999 ? O1 EDO A 126s mGLU.A 31 34.40 28.38 58.08 35.05 29.04 57.73 33.82 28.71 60.47 32.99 28.28 61.27 34.45 27.79 59.42 35.90 27.47 59.84 2 0 9.41-999 ?-999 ?-999 ? O1 EDO A 126 mGLN.A 32 34.24 29.97 60.49 34.90 30.19 59.77 32.44 31.61 61.13 31.87 32.27 62.00 33.74 30.92 61.50 34.80 31.98 61.78 2 0 8.76-999 ?-999 ?-999 ? CL CL A 122 mLYS.A 33 31.98 31.47 59.88 32.52 30.83 59.33 30.90 33.71 59.59 29.92 34.36 60.01 30.81 32.19 59.37 29.51 31.64 59.97 2 0 6.32-999 ?-999 ?-999 ? CL CL A 122 mGLU.A 34 32.07 34.26 59.30 32.75 33.62 58.94 32.51 36.28 58.12 33.37 35.86 57.35 32.33 35.67 59.49 33.59 35.89 60.35 2 0 3.96-999 ?-999 ?-999 ? CL CL A 122 mPHE.A 35 31.69 37.29 57.82 31.21 37.69 58.60 31.91 39.21 56.22 31.90 39.63 55.07 31.53 37.76 56.47 30.08 37.56 56.04 3 0 -3.96-999 ?-999 ?-999 ? CL CL A 122s mVAL~A 36 32.24 39.95 57.27 32.31 39.44 58.13 33.98 41.68 57.14 34.52 42.19 56.15 32.47 41.39 57.17 31.82 42.15 58.36 3 0 5.03-999 ?-999 ?-999 ? CL CL A 122 mMETA 37 34.65 41.33 58.22 34.10 40.87 58.91 36.87 40.77 57.39 37.89 41.20 56.82 36.08 41.62 58.35 36.53 41.39 59.78 2 0 7.56-999 ?-999 ?-999 ? CL CL A 122 mSER~A 38 36.36 39.56 57.14 35.53 39.35 57.66 37.06 39.24 54.82 38.13 39.18 54.19 36.97 38.64 56.20 36.21 37.31 56.18 2 0 8.36-999 ?-999 ?-999 ? CL CL A 122 mLYS~A 39 35.97 39.82 54.34 35.18 39.81 54.95 36.93 41.62 52.93 37.62 41.81 51.92 35.98 40.43 53.00 34.58 40.87 52.58 2 0 9.27-999 ?-999 ?-999 ? C1 EDO B 125 mGLN~A 40 36.96 42.42 53.98 36.34 42.16 54.73 39.30 43.21 54.01 40.10 43.78 53.25 37.83 43.59 54.01 37.52 44.48 55.22 2 0 11.23-999 ?-999 ?-999 ? C1 EDO B 125 mILE~A 41 39.66 42.24 54.83 38.92 41.83 55.37 41.51 41.15 53.63 42.70 41.22 53.24 41.06 41.85 54.90 41.34 40.97 56.14 3 0 12.63-999 ?-999 ?-999 ? O1 EDO A 127 mLEU~A 42 40.60 40.46 52.98 39.71 40.40 53.44 41.37 40.88 50.71 42.39 40.70 50.02 40.90 39.83 51.69 39.65 39.10 51.13 3 0 11.04-999 ?-999 ?-999 ? C1 EDO A 126 mARG~A 43 40.65 42.00 50.67 39.88 42.03 51.31 42.33 43.70 50.08 43.24 43.77 49.23 40.97 43.08 49.74 39.85 44.14 49.77 2 0 8.09-999 ?-999 ?-999 ? O1 EDO A 127 mSER~A 44 42.47 44.15 51.32 41.69 43.96 51.92 44.89 43.91 51.65 45.94 44.31 51.16 43.68 44.84 51.74 43.51 45.42 53.16 2 0 8.00-999 ?-999 ?-999 ? O1 EDO A 127 mGLY~A 45 44.74 42.67 52.12 43.81 42.41 52.38 46.48 41.27 50.92 47.70 41.01 50.85 45.88 41.78 52.23-999.99-999.99-999.99 1 0 9.61-999 ?-999 ?-999 ? O1 EDO A 127 mTHR~A 46 45.61 41.12 49.91 44.66 41.30 50.16 46.55 41.89 47.70 47.29 41.69 46.72 46.04 40.71 48.57 44.94 39.91 47.83 2 0 7.76-999 ?-999 ?-999 ? O1 EDO A 127 mSER~A 47 46.16 43.11 48.09 45.61 43.12 48.93 47.97 44.68 47.56 48.60 45.24 46.67 46.52 44.30 47.33 45.61 45.47 47.68 2 0 -4.34-999 ?-999 ?-999 ? O1 EDO A 127s mILE~A 48 48.48 44.37 48.74 47.84 43.91 49.36 50.84 44.23 47.97 51.59 45.04 47.42 49.87 44.69 49.08 50.32 44.06 50.43 3 0 7.06-999 ?-999 ?-999 ? O1 EDO A 127 mGLY~A 49 50.81 42.95 47.64 50.11 42.42 48.13 51.50 42.92 45.25 52.44 43.04 44.48 51.72 42.38 46.65-999.99-999.99-999.99 1 0 7.76-999 ?-999 ?-999 ? C2 EDO A 127 mALA~A 50 50.24 43.24 44.91 49.57 43.02 45.61 50.63 45.20 43.47 51.28 45.47 42.44 49.92 43.85 43.60 48.41 44.00 43.42 2 0 -4.42-999 ?-999 ?-999 ? C2 EDO A 127s mASN~A 51 50.54 46.04 44.49 49.99 45.71 45.26 52.74 47.22 44.42 53.44 48.00 43.72 51.22 47.35 44.44 50.80 48.22 45.62 2 0 4.63-999 ?-999 ?-999 ? C2 EDO A 127 mILE~A 52 53.25 46.22 45.14 52.60 45.70 45.68 55.12 45.55 43.68 56.15 46.02 43.18 54.69 45.96 45.09 55.14 44.90 46.11 3 0 8.16-999 ?-999 ?-999 ? C2 EDO A 127 mARG~A 53 54.36 44.66 43.05 53.62 44.26 43.59 54.66 45.56 40.76 55.57 45.72 39.95 54.65 44.32 41.65 53.66 43.30 41.09 2 0 8.15-999 ?-999 ?-999 ? C2 EDO A 127 mGLU~A 54 53.66 46.42 40.90 52.99 46.17 41.60 54.82 48.55 40.25 55.27 49.19 39.28 53.59 47.64 40.09 52.36 48.46 40.45 2 0 -6.76-999 ?-999 ?-999 ? O2 EDO A 127s mALA~A 55 55.32 48.65 41.47 54.84 48.11 42.16 57.70 48.99 40.92 58.58 49.79 40.56 56.49 49.47 41.74 56.78 49.47 43.22 2 0 9.54-999 ?-999 ?-999 ? O2 EDO A 127 mGLU~A 56 57.75 47.71 40.57 57.04 47.12 40.97 58.84 48.05 38.33 59.91 48.21 37.79 58.78 47.24 39.64 58.60 45.77 39.28 2 0 9.94-999 ?-999 ?-999 ? CA CA A 121 mGLN.A 57 57.71 48.57 37.83 56.90 48.36 38.38 57.64 50.87 36.81 57.78 51.34 37.95 57.70 49.36 36.58 56.51 48.95 35.70 2 0 11.89-999 ?-999 ?-999 ? O2 EDO A 127 mSER~A 60 60.24 56.56 37.66 60.06 55.81 37.02 60.74 57.10 39.99 60.09 56.14 40.40 60.51 57.65 38.58 59.33 58.62 38.61 2 0 16.02-999 ?-999 ?-999 ? CA CA A 121 mARG~A 61 61.68 57.71 40.72 62.24 58.36 40.22 60.50 57.75 42.83 59.97 56.95 43.61 61.83 57.41 42.15 62.96 58.23 42.78 2 0 14.43-999 ?-999 ?-999 ? CA CA A 121 mALA~A 62 59.97 58.92 42.49 60.50 59.44 41.83 57.61 58.33 42.90 56.96 57.97 43.88 58.70 59.38 43.05 58.28 60.68 42.39 2 0 16.23-999 ?-999 ?-999 ? O2 EDO A 127 mASP~A 63 57.40 57.84 41.69 58.02 58.18 40.98 56.60 55.53 42.17 55.67 54.90 42.71 56.33 56.86 41.47 56.12 56.67 39.98 2 0 12.73-999 ?-999 ?-999 ? O2 EDO A 127 mPHE~A 64 57.87 55.14 42.18 58.48 55.71 41.62 57.92 54.15 44.41 57.27 53.27 44.99 58.32 54.00 42.95 59.84 53.88 42.83 3 0 12.76-999 ?-999 ?-999 ? O2 EDO A 127 mILE~A 65 58.27 55.29 45.01 58.74 55.94 44.40 56.48 55.60 46.68 55.99 55.05 47.66 57.99 55.54 46.42 58.69 56.84 46.93 3 0 14.01-999 ?-999 ?-999 ? O2 EDO A 127 mASN~A 66 55.75 56.26 45.79 56.27 56.69 45.05 53.65 54.93 45.94 52.83 54.65 46.79 54.30 56.32 45.91 53.70 57.18 44.80 2 0 11.69-999 ?-999 ?-999 ? O2 EDO A 127 mLYS~A 67 54.03 54.05 45.03 54.73 54.38 44.39 53.78 51.92 46.24 52.92 51.24 46.80 53.45 52.71 44.99 53.89 51.92 43.76 2 0 8.50-999 ?-999 ?-999 ? O2 EDO A 127 mLEU~A 68 55.03 52.02 46.69 55.64 52.61 46.16 54.70 51.84 49.12 54.37 51.09 50.01 55.42 51.29 47.88 56.94 51.30 48.06 3 0 10.84-999 ?-999 ?-999 ? C2 EDO A 127 mASN~A 69 54.47 53.16 49.17 54.86 53.70 48.43 52.26 53.23 50.27 51.69 53.02 51.35 53.69 53.73 50.25 53.68 55.26 50.18 2 0 12.15-999 ?-999 ?-999 ? O2 EDO A 127 mILE~A 70 51.68 53.02 49.10 52.23 53.31 48.32 50.40 51.01 49.57 49.56 50.61 50.37 50.33 52.42 49.01 49.76 52.42 47.57 3 0 8.70-999 ?-999 ?-999 ? O1 EDO A 127 mALA~A 71 51.40 50.24 49.15 52.00 50.66 48.47 51.69 48.90 51.21 51.13 48.06 51.90 51.57 48.88 49.69 52.77 48.17 49.04 2 0 8.46-999 ?-999 ?-999 ? O1 EDO A 127 mLEU~A 72 52.47 49.85 51.75 52.91 50.45 51.08 51.31 50.32 53.89 51.00 49.73 54.94 52.64 49.98 53.18 53.74 51.01 53.50 3 0 11.88-999 ?-999 ?-999 ? O1 EDO A 127 mLYS~A 73 50.55 51.26 53.34 50.98 51.72 52.56 48.31 50.33 53.91 47.61 50.12 54.90 49.20 51.59 53.83 48.53 52.60 52.90 2 0 11.25-999 ?-999 ?-999 ? O1 EDO A 127 mGLU~A 74 48.34 49.51 52.86 48.98 49.80 52.15 47.97 47.27 53.80 47.16 46.53 54.37 47.51 48.31 52.79 47.53 47.73 51.37 2 0 8.88-999 ?-999 ?-999 ? O1 EDO A 127 mALA~A 75 49.29 47.22 54.04 49.83 47.83 53.45 49.33 46.73 56.44 48.94 45.87 57.25 49.86 46.35 55.08 51.37 46.40 55.07 2 0 11.76-999 ?-999 ?-999 ? O1 EDO A 127 mASN~A 76 49.35 48.02 56.72 49.77 48.59 56.00 47.33 48.30 58.09 46.86 47.99 59.18 48.82 48.53 57.97 49.15 50.01 58.13 2 0 14.22-999 ?-999 ?-999 ? O1 EDO A 127 mGLU~A 77 46.57 48.47 57.00 47.05 48.78 56.18 44.90 46.74 57.38 44.04 46.41 58.19 45.13 48.22 57.06 44.40 48.60 55.77 2 0 12.85-999 ?-999 ?-999 ? O1 EDO A 127 mTHR~A 78 45.67 45.86 56.75 46.30 46.28 56.09 45.87 44.08 58.46 45.13 43.33 59.11 45.60 44.42 56.99 46.53 43.67 56.03 2 0 13.02-999 ?-999 ?-999 ? O1 EDO A 127 mGLU~A 79 46.88 44.71 59.01 47.36 45.33 58.40 46.21 45.03 61.34 46.03 44.47 62.43 47.27 44.51 60.39 48.60 45.19 60.64 2 0 14.40-999 ?-999 ?-999 ? C2 EDO A 123 mTYR~A 80 45.53 46.10 60.95 45.84 46.53 60.10 43.23 45.59 61.72 42.64 45.31 62.76 44.41 46.59 61.71 44.08 47.90 61.05 3 0 14.09-999 ?-999 ?-999 ? C1 EDO B 123 mTRP~A 81 42.89 45.05 60.56 43.40 45.39 59.76 42.23 42.82 61.35 41.38 42.22 62.01 41.84 44.04 60.51 41.49 43.60 59.08 3 0 11.42-999 ?-999 ?-999 ? C2 EDO B 123 mLEU~A 82 43.50 42.44 61.32 44.08 42.94 60.67 43.73 41.69 63.67 43.30 40.83 64.45 43.95 41.36 62.19 45.43 41.04 61.92 3 0 11.86-999 ?-999 ?-999 ? O2 EDO A 123 mGLU~A 83 44.06 42.92 64.08 44.50 43.49 63.39 42.30 43.20 65.81 41.95 42.74 66.90 43.79 43.37 65.44 44.13 44.84 65.58 2 0 11.94-999 ?-999 ?-999 ? C1 EDO B 123 mLEU~A 84 41.42 43.63 64.90 41.84 44.05 64.09 39.56 42.03 65.25 38.77 41.70 66.12 39.98 43.50 65.12 39.24 44.20 64.00 3 0 8.27-999 ?-999 ?-999 ? C1 EDO B 123 mLEU~A 85 40.12 41.17 64.40 40.78 41.59 63.78 40.21 39.04 65.68 39.47 38.23 66.18 39.80 39.73 64.37 40.49 39.04 63.16 3 0 8.15-999 ?-999 ?-999 ? C1 EDO B 123 mILE~A 86 41.37 39.38 66.22 41.90 40.04 65.68 40.96 39.40 68.69 40.55 38.68 69.60 41.78 38.81 67.52 43.32 38.91 67.77 3 0 10.24-999 ?-999 ?-999 ? C1 EDO B 123 mARG~A 87 40.68 40.70 68.64 41.09 41.17 67.86 38.45 40.77 69.72 37.90 40.62 70.82 39.86 41.36 69.64 39.83 42.88 69.38 2 0 8.64-999 ?-999 ?-999 ? C1 EDO B 123 mTHR~A 88 37.89 40.42 68.56 38.46 40.60 67.75 36.55 38.27 68.54 35.48 37.66 68.40 36.57 39.82 68.49 35.87 40.30 67.23 2 0 5.44-999 ?-999 ?-999 ? C1 EDO B 123 mGLU.A 89 37.72 37.67 68.73 38.50 38.30 68.69 37.51 35.34 67.77 37.19 34.16 67.95 37.87 36.23 68.97 37.16 35.80 70.26 2 0 8.09-999 ?-999 ?-999 ? O1 EDO B 123 mTYR.A 90 37.67 35.87 66.55 37.95 36.83 66.55 38.71 34.34 64.91 38.64 33.42 64.10 37.45 35.08 65.34 36.92 35.95 64.21 3 0 -7.88-999 ?-999 ?-999 ? O2 EDO B 123s mILE.A 91 39.86 34.77 65.43 39.77 35.64 65.92 41.76 33.82 66.65 41.49 34.57 67.61 41.13 34.03 65.28 42.12 34.71 64.30 3 0 8.48-999 ?-999 ?-999 ? O2 EDO A 123 mTHR~A 92 42.59 32.78 66.76 42.64 32.19 65.95 44.53 33.48 68.10 44.97 34.06 67.12 43.35 32.53 67.98 43.90 31.07 68.00 2 0 7.58-999 ?-999 ?-999 ? O1 EDO A 123 mARG~A 93 45.06 33.59 69.31 44.55 33.12 70.03 47.40 33.81 68.64 48.12 34.58 68.03 46.29 34.35 69.54 46.72 34.24 70.99 2 0 8.53-999 ?-999 ?-999 ? O1 EDO A 123 mGLU~A 94 47.50 32.47 68.55 46.88 31.97 69.16 48.33 32.26 66.19 49.33 32.62 65.55 48.46 31.83 67.64 48.34 30.32 67.73 2 0 5.18-999 ?-999 ?-999 ? C1 EDO A 123 mGLN~A 95 47.12 32.23 65.65 46.41 31.89 66.26 47.27 34.13 64.11 47.97 34.50 63.17 46.89 32.65 64.27 45.42 32.49 63.87 2 0 -3.89-999 ?-999 ?-999 ? C2 EDO A 123s mTYR~A 96 46.80 34.95 65.04 46.23 34.51 65.74 48.61 36.65 65.01 49.10 37.39 64.17 47.10 36.37 65.03 46.43 37.10 66.22 3 0 7.08-999 ?-999 ?-999 ? C2 EDO A 123 mGLU~A 97 49.35 36.02 65.89 48.88 35.34 66.45 51.46 35.87 64.69 52.33 36.57 64.18 50.76 36.33 65.97 51.38 35.69 67.22 2 0 7.56-999 ?-999 ?-999 ? C2 EDO A 123 mSER~A 98 51.06 34.72 64.17 50.29 34.29 64.64 51.50 35.02 61.78 52.43 35.37 61.07 51.73 34.15 63.00 51.25 32.73 62.72 2 0 -4.96-999 ?-999 ?-999 ? C2 EDO A 123s mILE~A 99 50.24 35.35 61.55 49.58 35.01 62.23 50.40 37.58 60.50 50.94 38.17 59.55 49.88 36.14 60.37 48.37 36.12 60.10 3 0 6.14-999 ?-999 ?-999 ? C2 EDO A 123 mASN~A 100 50.29 38.14 61.68 49.82 37.57 62.36 52.34 39.64 61.77 52.84 40.63 61.23 50.81 39.49 61.93 50.43 39.96 63.33 2 0 9.42-999 ?-999 ?-999 ? C2 EDO A 123 mASN~A 101 53.08 38.65 62.26 52.58 37.94 62.76 54.90 38.65 60.62 55.76 39.40 60.22 54.52 38.64 62.07 55.12 37.46 62.76 2 0 10.11-999 ?-999 ?-999 ? C2 EDO A 123 mASP~A 102 54.23 37.83 59.82 53.60 37.21 60.29 54.13 39.23 57.78 54.84 39.72 56.93 54.45 37.87 58.37 53.63 36.79 57.68 2 0 10.07-999 ?-999 ?-999 ? C2 EDO A 123 mSER~A 103 53.04 39.86 58.24 52.56 39.38 58.97 53.61 42.23 58.08 53.98 43.08 57.26 52.62 41.13 57.71 51.22 41.50 58.22 2 0 12.22-999 ?-999 ?-999 ? C2 EDO A 123 mTHR~A 104 54.05 42.21 59.33 53.72 41.45 59.89 56.38 43.11 59.25 57.11 44.10 59.11 54.94 43.25 59.81 54.87 43.36 61.34 2 0 14.48-999 ?-999 ?-999 ? C2 EDO A 123 mGLU~A 105 56.78 41.90 58.87 56.15 41.17 59.12 58.03 42.47 56.80 59.06 43.01 56.37 58.05 41.70 58.13 58.31 40.22 57.91 2 0 12.47-999 ?-999 ?-999 ? O2 EDO A 124 mILE~A 106 56.86 42.51 56.14 56.14 41.96 56.58 56.75 44.79 55.19 57.39 45.51 54.43 56.65 43.27 54.90 55.32 42.86 54.21 3 0 13.39-999 ?-999 ?-999 ? O2 EDO A 124 mASN~A 107 56.14 45.25 56.29 55.63 44.56 56.80 57.69 47.06 56.77 58.12 48.10 56.29 56.23 46.67 56.66 55.59 46.99 58.03 2 0 13.66-999 ?-999 ?-999 ? O2 EDO A 124 mLYS~A 108 58.46 46.22 57.44 58.02 45.37 57.73 60.68 46.68 56.45 61.53 47.58 56.34 59.85 46.57 57.72 60.47 45.55 58.65 2 0 10.17-999 ?-999 ?-999 ? O2 EDO A 124 mLEU~A 109 60.48 45.73 55.53 59.82 45.03 55.79 60.77 46.99 53.45 61.62 47.68 52.93 61.17 45.74 54.25 60.91 44.43 53.48 3 0 8.86-999 ?-999 ?-999 ? O2 EDO A 124 mLEU~A 110 59.48 47.31 53.41 58.89 46.71 53.95 59.58 49.78 53.15 60.05 50.62 52.40 59.01 48.46 52.62 57.47 48.51 52.59 3 0 11.73-999 ?-999 ?-999 ? O1 EDO A 124 mILE~A 111 59.55 49.93 54.46 59.12 49.17 54.96 61.58 51.31 54.76 62.02 52.42 54.38 60.11 51.12 55.10 59.94 51.05 56.62 3 0 10.50-999 ?-999 ?-999 ? O1 EDO A 124 mSER~A 112 62.34 50.23 54.91 61.86 49.43 55.26 64.02 50.62 53.09 64.93 51.37 52.79 63.77 50.26 54.57 64.40 48.92 54.91 2 0 6.98-999 ?-999 ?-999 ? O1 EDO A 124 mILE~A 113 63.23 50.06 52.18 62.54 49.45 52.57 63.04 51.78 50.43 63.71 52.40 49.62 63.37 50.31 50.74 62.46 49.39 49.91 3 0 9.22-999 ?-999 ?-999 ? O1 EDO A 124 mILE~A 114 62.01 52.31 51.08 61.58 51.69 51.74 62.54 54.70 51.39 62.81 55.69 50.72 61.53 53.66 50.86 60.16 53.89 51.53 3 0 11.77-999 ?-999 ?-999 ? O1 EDO A 124 mLYS~A 115 63.11 54.43 52.57 62.87 53.53 52.93 65.37 55.49 52.62 65.70 54.78 51.67 63.99 55.38 53.26 64.14 54.99 54.73 2 0 10.17-999 ?-999 ?-999 ? O1 EDO A 124 mMETB 5 48.64 60.30 78.62 48.96 61.21 78.87 47.23 58.94 77.03 46.70 57.88 76.67 48.15 58.95 78.25 47.35 58.36 79.40 2 0 23.84-999 ?-999 ?-999 ? O2 EDO B 124 mLYS.B 6 47.02 60.09 76.42 47.60 60.84 76.73 46.29 59.28 74.20 45.37 58.81 73.56 46.01 60.21 75.36 45.88 61.66 74.87 2 0 22.05-999 ?-999 ?-999 ? O2 EDO B 124 mASP.B 7 47.57 59.03 73.94 48.20 59.51 74.55 47.43 56.73 73.04 46.85 56.15 72.12 48.00 58.14 72.88 49.54 58.08 72.80 2 0 21.97-999 ?-999 ?-999 ? O2 EDO B 124 mASN.B 8 47.60 56.18 74.23 48.05 56.75 74.91 45.62 54.78 74.54 44.97 53.82 74.05 47.14 54.83 74.46 47.78 54.30 75.75 2 0 19.96-999 ?-999 ?-999 ? O2 EDO B 124 mVAL.B 9 45.05 55.81 75.15 45.68 56.48 75.53 42.92 55.97 73.86 41.94 55.24 73.59 43.59 55.90 75.25 43.17 57.07 76.13 3 0 17.68-999 ?-999 ?-999 ? O2 EDO B 124 mVAL.B 10 43.44 56.81 72.98 44.26 57.28 73.28 42.96 55.68 70.85 42.07 55.30 70.09 42.79 56.97 71.67 43.29 58.22 70.91 3 0 16.92-999 ?-999 ?-999 ? O2 EDO B 124 mLYS.B 11 44.08 54.98 71.05 44.75 55.44 71.64 43.18 52.69 70.89 42.47 52.09 70.08 44.28 53.66 70.43 45.67 53.10 70.78 2 0 16.36-999 ?-999 ?-999 ? O2 EDO B 124 mASP.B 12 43.03 52.56 72.20 43.64 53.13 72.74 40.63 52.01 72.35 39.83 51.16 71.95 42.06 51.65 72.77 42.17 51.67 74.29 2 0 13.81-999 ?-999 ?-999 ? O2 EDO B 124 mLYS.B 13 40.31 53.30 72.45 41.05 53.90 72.73 38.61 53.54 70.68 37.47 53.19 70.34 38.94 53.73 72.16 38.74 55.18 72.58 2 0 12.01-999 ?-999 ?-999 ? O2 EDO B 124 mSER.B 14 39.59 53.78 69.79 40.46 54.05 70.19 39.15 52.16 67.98 38.33 51.86 67.13 39.35 53.63 68.35 40.44 54.34 67.52 2 0 12.16-999 ?-999 ?-999 ? O2 EDO B 124 mLEU.B 15 39.85 51.24 68.65 40.52 51.60 69.29 38.23 49.39 68.90 37.51 48.69 68.21 39.62 49.81 68.43 40.71 48.97 69.13 3 0 10.69-999 ?-999 ?-999 ? O2 EDO B 124 mGLU.B 16 37.83 49.81 70.10 38.52 50.32 70.60 35.41 50.08 69.67 34.39 49.43 69.38 36.48 49.51 70.59 36.32 50.03 72.02 2 0 7.56-999 ?-999 ?-999 ? O2 EDO B 124 mPHE.B 17 35.65 51.28 69.17 36.53 51.68 69.44 34.60 51.18 66.98 33.54 50.99 66.44 34.69 51.95 68.28 35.11 53.38 68.05 3 0 7.58-999 ?-999 ?-999 ? O2 EDO B 124 mALA.B 18 35.75 50.73 66.47 36.57 51.01 66.97 34.89 48.64 65.44 34.12 48.28 64.56 35.75 49.88 65.27 37.22 49.48 64.83 2 0 8.40-999 ?-999 ?-999 ? O2 EDO B 124 mVAL.B 19 34.99 47.97 66.59 35.67 48.31 67.23 32.67 47.25 66.86 31.83 46.58 66.26 34.14 46.82 66.85 34.51 46.12 68.18 3 0 5.53-999 ?-999 ?-999 ? O2 EDO B 124 mARG.B 20 32.36 48.36 67.54 33.12 48.79 68.03 30.45 49.07 66.11 29.28 48.79 65.83 30.96 48.86 67.53 30.76 50.16 68.29 2 0 -3.54-999 ?-999 ?-999 ? O2 EDO B 124s mILE.B 21 31.31 49.58 65.25 32.22 49.74 65.63 30.75 48.60 63.07 29.79 48.52 62.30 30.97 49.86 63.87 32.03 50.75 63.21 3 0 6.97-999 ?-999 ?-999 ? O2 EDO B 124 mVAL.B 22 31.59 47.58 63.29 32.37 47.79 63.89 29.99 45.71 63.13 29.19 45.21 62.33 31.35 46.26 62.67 32.51 45.24 62.95 3 0 -5.47-999 ?-999 ?-999 ? C2 EDO B 123s mASN.B 23 29.68 45.84 64.43 30.38 46.26 65.00 27.21 46.17 64.36 26.17 45.60 64.07 28.38 45.37 64.91 28.40 45.41 66.42 2 0 5.13-999 ?-999 ?-999 ? C2 EDO B 124s mLEU.B 24 27.40 47.46 64.14 28.30 47.79 64.43 26.11 47.87 62.07 24.94 47.76 61.59 26.35 48.30 63.53 26.75 49.76 63.61 3 0 6.18-999 ?-999 ?-999 ? O1 EDO B 124 mTYR.B 25 27.20 47.61 61.36 28.06 47.79 61.85 26.29 45.83 59.91 25.39 45.69 59.07 27.13 47.12 59.99 28.53 46.92 59.42 3 0 6.89-999 ?-999 ?-999 ? C2 EDO B 125 mLYS.B 26 26.58 44.88 60.79 27.31 45.12 61.43 24.35 43.83 61.06 23.50 43.24 60.41 25.87 43.61 60.81 26.46 42.71 61.88 2 0 -4.36-999 ?-999 ?-999 ? C2 EDO B 125s mPHE.B 27 24.04 44.71 62.01 24.83 45.11 62.47 21.94 45.62 61.11 20.86 45.16 60.73 22.65 45.06 62.33 22.60 46.05 63.49 3 0 7.58-999 ?-999 ?-999 ? C2 EDO B 125 mLEU.B 28 22.60 46.58 60.49 23.50 46.77 60.86 21.81 46.28 58.21 20.72 46.25 57.65 22.04 47.28 59.35 22.94 48.43 58.90 3 0 8.32-999 ?-999 ?-999 ? C2 EDO B 125 mVAL.B 29 22.82 45.47 57.87 23.64 45.56 58.43 21.71 43.39 57.06 20.81 43.08 56.26 22.68 44.54 56.74 24.02 44.00 56.29 3 0 5.76-999 ?-999 ?-999 ? C2 EDO B 125 mASN.B 30 21.86 42.75 58.21 22.53 43.16 58.83 19.68 41.82 58.94 18.76 41.12 58.53 21.10 41.55 58.49 21.83 40.69 59.54 2 0 -5.78-999 ?-999 ?-999 ? C2 EDO B 125s mGLU.B 31 19.49 42.79 59.82 20.31 43.28 60.08 17.44 44.14 59.54 16.26 43.98 59.25 18.16 43.06 60.34 18.25 43.45 61.81 2 0 9.30-999 ?-999 ?-999 ? C2 EDO B 125 mGLN.B 32 18.15 45.21 59.17 19.13 45.19 59.38 17.55 46.22 56.94 16.91 47.03 56.26 17.50 46.31 58.49 18.07 47.67 58.92 2 0 -7.17-999 ?-999 ?-999 ? O1 EDO B 121s mLYS.B 33 18.27 45.23 56.43 18.64 44.60 57.11 18.96 46.41 54.36 18.48 46.80 53.30 18.51 45.08 55.00 17.26 44.55 54.29 2 0 -4.26-999 ?-999 ?-999 ? O1 EDO B 121s mGLU.B 34 19.92 47.06 55.00 20.26 46.58 55.81 21.87 48.12 54.15 22.71 47.74 54.97 20.44 48.35 54.56 20.34 49.43 55.67 2 0 5.50-999 ?-999 ?-999 ? O1 EDO B 121 mPHE.B 35 22.14 48.32 52.87 21.40 48.76 52.35 24.29 49.12 51.83 25.45 48.92 51.42 23.43 47.93 52.29 23.16 47.01 51.12 3 0 6.46-999 ?-999 ?-999 ? O2 EDO B 122 mVAL~B 36 23.74 50.33 51.86 22.87 50.39 52.35 25.09 52.38 52.23 26.33 52.55 52.22 24.41 51.48 51.22 23.41 52.27 50.31 3 0 4.40-999 ?-999 ?-999 ? O2 EDO B 122 mMETB 37 24.30 52.94 53.15 23.32 52.75 53.03 25.71 52.90 55.13 26.77 53.33 55.58 24.87 53.76 54.22 23.79 54.52 54.98 2 0 7.37-999 ?-999 ?-999 ? O2 EDO B 122 mSER~B 38 25.27 51.68 55.34 24.38 51.47 54.93 27.50 50.54 55.60 28.47 50.61 56.36 26.06 50.74 56.13 25.32 49.40 56.20 2 0 8.32-999 ?-999 ?-999 ? O2 EDO B 122 mLYS~B 39 27.66 50.31 54.29 26.81 50.29 53.77 29.85 51.34 53.92 31.03 51.21 54.21 28.97 50.10 53.71 28.84 49.75 52.23 2 0 -6.13-999 ?-999 ?-999 ? O2 EDO B 122s mGLN~B 40 29.27 52.53 53.76 28.30 52.49 53.53 30.55 53.97 55.34 31.72 54.28 55.52 30.03 53.78 53.92 29.18 54.99 53.50 2 0 7.31-999 ?-999 ?-999 ? O2 EDO B 122 mILE~B 41 29.71 53.72 56.34 28.81 53.39 56.05 31.03 52.81 58.25 31.89 53.04 59.07 30.10 53.92 57.75 28.84 54.12 58.66 3 0 10.75-999 ?-999 ?-999 ? O2 EDO B 122 mLEU~B 42 30.93 51.62 57.66 30.18 51.51 57.01 33.26 51.08 57.59 34.22 50.94 58.35 31.87 50.58 57.98 31.53 49.29 57.23 3 0 11.12-999 ?-999 ?-999 ? O2 EDO B 122 mARG~B 43 33.38 51.65 56.39 32.53 51.71 55.86 35.19 53.25 56.80 36.32 53.22 57.30 34.67 52.12 55.93 34.59 52.60 54.47 2 0 11.06-999 ?-999 ?-999 ? O2 EDO B 122 mSER~B 44 34.38 54.28 56.99 33.45 54.16 56.63 35.16 55.13 59.15 36.15 55.58 59.70 34.86 55.47 57.70 33.90 56.65 57.55 2 0 13.31-999 ?-999 ?-999 ? O2 EDO B 122 mGLY~B 45 34.27 54.36 59.77 33.58 53.98 59.15 35.49 53.26 61.61 36.05 53.48 62.67 34.30 54.08 61.19-999.99-999.99-999.99 1 0 12.40-999 ?-999 ?-999 ? O2 EDO B 124 mTHR~B 46 35.88 52.31 60.76 35.29 52.19 59.96 38.32 52.20 60.54 39.40 51.90 61.04 37.05 51.50 61.00 36.93 50.15 60.36 2 0 12.25-999 ?-999 ?-999 ? C2 EDO B 123 mSER~B 47 38.20 53.15 59.60 37.26 53.30 59.29 39.99 54.82 60.16 41.17 55.17 60.08 39.38 53.89 59.11 39.00 54.67 57.84 2 0 15.91-999 ?-999 ?-999 ? C2 EDO B 123 mILE~B 48 39.18 55.22 61.13 38.23 54.92 61.04 40.86 55.33 62.92 41.97 55.85 62.93 39.67 56.04 62.23 38.60 56.37 63.26 3 0 15.82-999 ?-999 ?-999 ? O2 EDO B 124 mGLY~B 49 40.61 54.14 63.46 39.66 53.84 63.41 42.84 52.97 63.18 43.99 52.99 63.60 41.67 53.35 64.08-999.99-999.99-999.99 1 0 15.05-999 ?-999 ?-999 ? O2 EDO B 124 mALA~B 50 42.54 52.60 61.93 41.57 52.55 61.73 44.58 53.44 60.81 45.78 53.21 60.75 43.59 52.29 60.95 42.96 51.95 59.58 2 0 16.63-999 ?-999 ?-999 ? C1 EDO B 123 mASN~B 51 44.07 54.67 60.76 43.07 54.72 60.86 45.67 56.16 61.84 46.82 56.51 61.76 44.91 55.84 60.56 44.11 57.03 60.04 2 0 18.49-999 ?-999 ?-999 ? O1 EDO A 127 mILE~B 52 45.06 55.92 62.99 44.11 55.62 62.90 46.93 55.11 64.33 48.03 55.47 64.75 45.74 56.07 64.28 44.75 55.88 65.45 3 0 19.59-999 ?-999 ?-999 ? O2 EDO B 124 mARG~B 53 46.72 53.91 63.79 45.79 53.76 63.44 48.94 53.38 62.87 50.08 53.29 63.27 47.78 52.92 63.75 47.26 51.59 63.22 2 0 19.61-999 ?-999 ?-999 ? C1 EDO B 123 mGLU~B 54 48.62 53.88 61.68 47.64 53.81 61.46 50.38 55.62 61.44 51.62 55.73 61.31 49.62 54.45 60.79 48.97 54.92 59.49 2 0 18.59-999 ?-999 ?-999 ? O1 EDO A 127 mALA~B 55 49.65 56.48 62.13 48.67 56.30 62.10 51.31 57.05 63.83 52.44 57.54 63.87 50.27 57.60 62.87 49.21 58.42 63.62 2 0 21.92-999 ?-999 ?-999 ? O1 EDO A 127 mGLU~B 56 50.94 56.01 64.58 50.00 55.71 64.44 53.12 54.83 64.82 54.20 54.85 65.39 51.87 55.37 65.52 51.18 54.26 66.31 2 0 21.48-999 ?-999 ?-999 ? O1 EDO A 124 mGLN.B 57 52.98 54.40 63.57 52.04 54.49 63.23 54.83 54.92 61.99 55.77 54.61 61.28 54.07 53.84 62.77 53.56 52.82 61.74 2 0 18.04-999 ?-999 ?-999 ? O1 EDO A 124 mALA.B 58 54.40 56.18 62.11 53.66 56.29 62.77 56.47 57.49 61.60 56.89 57.48 62.76 54.98 57.28 61.32 54.23 58.58 61.58 2 0 18.28-999 ?-999 ?-999 ? O1 EDO A 124 mGLN.B 59 57.24 57.69 60.53 56.75 57.68 59.66 59.06 59.38 60.86 60.22 59.69 61.08 58.69 57.91 60.65 59.40 57.40 59.40 2 0 15.59-999 ?-999 ?-999 ? O1 EDO A 124 mSER~B 60 58.08 60.28 60.76 57.17 59.88 60.64 57.16 62.44 61.49 56.08 61.87 61.60 58.33 61.73 60.84 58.52 62.30 59.44 2 0 18.53-999 ?-999 ?-999 ? O1 EDO A 124 mARG~B 61 57.37 63.69 61.89 58.29 64.04 61.72 55.18 64.84 61.54 53.99 64.77 61.87 56.29 64.46 62.53 56.82 65.71 63.22 2 0 22.25-999 ?-999 ?-999 ? O1 EDO A 124 mALA~B 62 55.58 65.23 60.33 56.57 65.29 60.22 53.72 64.34 58.97 52.51 64.49 58.80 54.61 65.55 59.29 55.31 66.03 58.03 2 0 23.53-999 ?-999 ?-999 ? O1 EDO A 124 mASP~B 63 54.33 63.15 58.92 55.32 63.18 59.07 52.62 61.59 59.79 51.49 61.18 59.56 53.57 61.92 58.64 54.50 60.73 58.37 2 0 21.66-999 ?-999 ?-999 ? O1 EDO A 124 mPHE~B 64 53.09 61.78 61.02 54.04 62.09 61.03 51.06 62.44 62.24 49.94 61.94 62.34 52.31 61.56 62.23 53.18 61.84 63.46 3 0 23.01-999 ?-999 ?-999 ? O1 EDO A 124 mILE~B 65 51.26 63.74 62.09 52.22 64.01 61.96 49.21 64.44 60.92 47.99 64.52 61.09 50.15 64.68 62.10 50.63 66.16 62.06 3 0 25.50-999 ?-999 ?-999 ? O1 EDO A 127 mASN~B 66 49.76 64.17 59.75 50.76 64.18 59.75 47.98 62.72 58.85 46.80 62.80 58.53 48.95 63.87 58.56 49.82 63.49 57.36 2 0 22.32-999 ?-999 ?-999 ? O1 EDO A 127 mLYS~B 67 48.49 61.64 59.44 49.45 61.72 59.71 46.61 60.69 60.71 45.47 60.26 60.56 47.68 60.45 59.64 48.55 59.23 60.00 2 0 20.49-999 ?-999 ?-999 ? O1 EDO A 127 mLEU~B 68 46.95 61.41 61.76 47.92 61.65 61.82 44.88 62.73 62.14 43.70 62.65 62.49 45.94 61.79 62.74 46.57 62.44 63.96 3 0 23.45-999 ?-999 ?-999 ? O2 EDO B 124 mASN~B 69 45.29 63.63 61.26 46.28 63.67 61.13 43.35 63.66 59.67 42.13 63.93 59.62 44.30 64.48 60.55 44.98 65.56 59.72 2 0 23.83-999 ?-999 ?-999 ? O1 EDO A 127 mILE~B 70 43.89 62.64 59.01 44.88 62.58 59.09 42.09 60.97 59.20 40.90 60.88 58.94 43.04 61.72 58.25 43.86 60.73 57.41 3 0 20.35-999 ?-999 ?-999 ? O1 EDO A 127 mALA~B 71 42.59 60.47 60.32 43.58 60.54 60.39 40.56 60.78 61.76 39.42 60.35 61.89 41.70 59.87 61.34 42.50 59.44 62.56 2 0 19.91-999 ?-999 ?-999 ? O2 EDO B 124 mLEU~B 72 40.86 62.05 62.00 41.84 62.25 61.88 38.83 63.27 61.26 37.63 63.36 61.53 39.86 63.04 62.39 40.55 64.35 62.76 3 0 20.58-999 ?-999 ?-999 ? O1 EDO B 124 mLYS~B 73 39.32 63.34 60.02 40.32 63.34 59.98 37.50 62.21 58.81 36.31 62.35 58.50 38.45 63.41 58.85 39.27 63.42 57.54 2 0 19.57-999 ?-999 ?-999 ? C1 EDO B 122 mGLU~B 74 38.03 61.04 59.13 38.99 61.08 59.40 36.24 59.79 60.23 35.13 59.29 60.08 37.24 59.81 59.08 38.12 58.57 59.12 2 0 17.22-999 ?-999 ?-999 ? C1 EDO B 122 mALA~B 75 36.61 60.35 61.38 37.56 60.65 61.40 34.51 61.44 62.11 33.33 61.14 62.34 35.66 60.50 62.50 36.39 61.01 63.78 2 0 16.27-999 ?-999 ?-999 ? O1 EDO B 124 mASN~B 76 34.85 62.55 61.47 35.83 62.66 61.31 32.94 62.87 59.97 31.72 63.03 59.99 33.82 63.50 61.05 34.46 64.82 60.61 2 0 18.38-999 ?-999 ?-999 ? O1 EDO B 124 mGLU~B 77 33.52 62.07 59.08 34.50 61.95 59.21 31.75 60.41 58.64 30.59 60.28 58.23 32.70 61.44 58.03 33.57 60.81 56.93 2 0 15.62-999 ?-999 ?-999 ? C1 EDO B 122 mTHR~B 78 32.25 59.68 59.64 33.21 59.85 59.83 30.18 59.40 60.98 29.03 58.89 60.87 31.42 58.71 60.37 32.25 57.97 61.42 2 0 14.31-999 ?-999 ?-999 ? O1 EDO B 124 mGLU~B 79 30.40 60.56 61.60 31.36 60.85 61.61 28.31 61.81 61.14 27.12 61.82 61.37 29.32 61.34 62.21 29.93 62.51 62.99 2 0 14.77-999 ?-999 ?-999 ? O1 EDO B 124 mTYR~B 80 28.79 62.12 59.95 29.79 62.10 59.91 27.03 61.28 58.43 25.83 61.40 58.34 27.91 62.46 58.82 28.80 62.87 57.66 3 0 16.01-999 ?-999 ?-999 ? O2 EDO B 122 mTRP~B 81 27.62 60.10 58.25 28.61 60.10 58.35 25.80 58.59 59.06 24.66 58.18 58.80 26.77 58.93 57.92 27.61 57.72 57.56 3 0 12.93-999 ?-999 ?-999 ? O2 EDO B 122 mLEU~B 82 26.25 58.72 60.32 27.23 58.93 60.39 24.12 59.47 61.38 22.99 59.06 61.67 25.35 58.54 61.46 26.09 58.77 62.78 3 0 12.80-999 ?-999 ?-999 ? O1 EDO B 124 mGLU~B 83 24.33 60.73 61.00 25.29 60.96 60.84 22.28 61.21 59.74 21.06 61.28 59.90 23.24 61.68 60.83 23.75 63.07 60.55 2 0 16.00-999 ?-999 ?-999 ? O1 EDO B 124 mLEU~B 84 22.82 60.70 58.65 23.82 60.71 58.61 21.20 58.95 58.07 20.02 58.78 57.77 21.99 60.18 57.59 22.86 59.86 56.38 3 0 14.47-999 ?-999 ?-999 ? O2 EDO B 122 mLEU~B 85 21.84 58.09 58.83 22.80 58.31 59.00 20.01 57.23 60.35 18.98 56.55 60.37 21.16 56.91 59.36 22.18 55.99 60.05 3 0 14.18-999 ?-999 ?-999 ? O1 EDO B 121 mILE~B 86 20.17 58.25 61.21 21.05 58.71 61.18 17.98 59.32 61.32 16.78 59.08 61.54 19.08 58.61 62.11 19.53 59.47 63.33 3 0 14.61-999 ?-999 ?-999 ? O1 EDO B 124 mARG~B 87 18.37 60.17 60.37 19.36 60.30 60.29 16.46 59.89 58.74 15.29 60.21 58.48 17.38 60.84 59.52 18.06 61.81 58.53 2 0 16.82-999 ?-999 ?-999 ? O1 EDO B 121 mTHR~B 88 17.00 58.76 58.33 17.96 58.68 58.61 15.73 56.63 58.47 15.19 55.62 57.99 16.28 57.74 57.56 17.21 57.12 56.52 2 0 13.14-999 ?-999 ?-999 ? O1 EDO B 121 mGLU.B 89 15.84 56.87 59.78 16.37 57.69 59.98 15.76 54.58 60.84 15.02 53.67 61.26 15.27 56.02 60.83 13.75 56.08 60.76 2 0 13.73-999 ?-999 ?-999 ? O1 EDO B 121 mTYR.B 90 17.01 54.38 60.41 17.46 55.19 60.04 18.20 52.76 61.88 18.38 51.59 62.22 17.65 53.06 60.50 18.74 52.90 59.46 3 0 11.49-999 ?-999 ?-999 ? O1 EDO B 121 mILE.B 91 18.51 53.81 62.63 18.44 54.68 62.14 17.98 54.61 64.86 17.41 55.59 64.36 18.92 53.71 64.04 20.41 54.10 64.25 3 0 10.88-999 ?-999 ?-999 ? O1 EDO B 124 mTHR~B 92 17.81 54.27 66.13 18.28 53.42 66.38 17.84 56.27 67.51 19.04 56.29 67.35 17.02 55.08 67.04 16.61 54.28 68.28 2 0 11.95-999 ?-999 ?-999 ? O1 EDO B 124 mARG~B 93 17.17 57.24 68.11 16.18 57.13 68.06 18.84 57.89 69.83 19.95 58.45 69.96 17.84 58.36 68.78 16.76 59.23 69.46 2 0 13.15-999 ?-999 ?-999 ? O1 EDO B 124 mGLU~B 94 18.47 56.88 70.63 17.55 56.53 70.46 20.66 55.75 71.07 21.78 55.95 71.56 19.40 56.38 71.65 18.72 55.36 72.58 2 0 10.80-999 ?-999 ?-999 ? O1 EDO B 124 mGLN~B 95 20.46 54.94 70.02 19.50 54.80 69.79 22.47 55.37 68.68 23.69 55.31 68.81 21.55 54.31 69.29 20.98 53.40 68.20 2 0 7.64-999 ?-999 ?-999 ? O1 EDO B 124 mTYR~B 96 21.87 56.38 68.07 20.87 56.32 68.04 23.45 58.22 68.52 24.64 58.43 68.34 22.61 57.48 67.48 21.62 58.47 66.83 3 0 9.88-999 ?-999 ?-999 ? O1 EDO B 124 mGLU~B 97 22.83 58.61 69.63 21.86 58.36 69.68 24.70 58.52 71.22 25.78 59.05 71.49 23.54 59.35 70.66 22.57 59.73 71.76 2 0 11.07-999 ?-999 ?-999 ? O1 EDO B 124 mSER~B 98 24.46 57.24 71.43 23.55 56.94 71.15 26.71 56.22 71.09 27.85 56.42 71.54 25.47 56.36 72.00 24.87 55.00 72.30 2 0 8.01-999 ?-999 ?-999 ? O1 EDO B 124 mILE~B 99 26.47 55.93 69.80 25.51 55.84 69.54 28.23 57.12 68.61 29.45 57.22 68.59 27.57 55.78 68.87 27.11 55.11 67.58 3 0 7.03-999 ?-999 ?-999 ? O1 EDO B 124 mASN~B 100 27.44 58.18 68.46 26.46 57.97 68.51 28.83 59.99 69.42 29.91 60.56 69.22 27.98 59.52 68.24 26.85 60.49 67.90 2 0 10.84-999 ?-999 ?-999 ? O1 EDO B 124 mASN~B 101 28.40 59.69 70.66 27.51 59.24 70.71 30.58 59.40 71.75 31.56 60.03 72.13 29.19 60.01 71.84 28.51 59.58 73.16 2 0 11.63-999 ?-999 ?-999 ? O1 EDO B 124 mASP~B 102 30.66 58.15 71.32 29.79 57.73 71.06 32.82 58.08 70.12 34.01 58.25 70.30 31.94 57.46 71.24 31.73 55.96 71.01 2 0 10.14-999 ?-999 ?-999 ? O1 EDO B 124 mSER~B 103 32.21 58.45 69.01 31.22 58.26 69.00 33.47 60.42 68.38 34.63 60.80 68.16 32.94 59.07 67.90 31.98 59.26 66.71 2 0 12.03-999 ?-999 ?-999 ? O1 EDO B 124 mTHR~B 104 32.62 61.21 69.04 31.72 60.81 69.25 34.09 62.53 70.54 34.97 63.39 70.60 33.04 62.55 69.42 31.82 63.49 69.65 2 0 15.05-999 ?-999 ?-999 ? O1 EDO B 124 mGLU~B 105 34.10 61.47 71.34 33.34 60.83 71.20 36.47 61.12 71.62 37.48 61.69 72.04 35.13 61.29 72.34 34.81 60.06 73.20 2 0 15.19-999 ?-999 ?-999 ? O1 EDO B 124 mILE~B 106 36.47 60.33 70.56 35.59 59.88 70.38 38.09 61.48 69.04 39.28 61.83 69.04 37.67 60.15 69.73 37.46 59.02 68.73 3 0 15.65-999 ?-999 ?-999 ? O1 EDO B 124 mASN~B 107 37.14 62.22 68.47 36.23 61.80 68.49 38.22 64.40 68.83 39.25 64.96 68.45 37.41 63.54 67.89 36.11 64.29 67.58 2 0 18.19-999 ?-999 ?-999 ? O1 EDO B 124 mLYS~B 108 37.75 64.49 70.08 36.95 63.92 70.26 39.78 64.92 71.44 40.67 65.77 71.58 38.37 65.36 71.08 37.52 65.46 72.34 2 0 20.19-999 ?-999 ?-999 ? O1 EDO B 124 mLEU~B 109 39.99 63.60 71.53 39.18 63.03 71.38 42.28 63.36 70.69 43.41 63.79 70.93 41.31 63.06 71.83 41.26 61.54 72.10 3 0 20.31-999 ?-999 ?-999 ? O2 EDO B 124 mLEU~B 110 41.82 63.16 69.46 40.87 62.83 69.42 43.04 64.85 68.22 44.21 65.14 68.02 42.63 63.39 68.28 41.87 63.03 67.00 3 0 21.33-999 ?-999 ?-999 ? O2 EDO B 124 mILE~B 111 42.09 65.76 68.42 41.19 65.37 68.59 43.41 67.55 69.45 44.38 68.28 69.18 42.39 67.21 68.39 41.11 68.04 68.58 3 0 24.09-999 ?-999 ?-999 ? O1 EDO B 124 mSER~B 112 43.20 67.03 70.66 42.38 66.47 70.74 45.53 66.85 71.37 46.49 67.57 71.61 44.13 67.27 71.75 43.69 66.56 73.03 2 0 25.35-999 ?-999 ?-999 ? O1 EDO B 124 mILE~B 113 45.66 65.67 70.75 44.81 65.18 70.58 47.59 66.04 69.25 48.76 66.42 69.33 46.99 65.18 70.38 46.94 63.69 69.98 3 0 25.48-999 ?-999 ?-999 ? O2 EDO B 124 mILE~B 114 46.79 66.35 68.24 45.86 65.99 68.33 47.72 68.52 67.57 48.75 69.03 67.11 47.25 67.14 67.09 46.14 67.30 66.01 3 0 27.25-999 ?-999 ?-999 ? O2 EDO B 124 mLYS~B 115 46.99 69.08 68.53 46.23 68.51 68.85 48.40 70.46 70.11 48.74 71.54 70.62 47.29 70.41 69.06 46.05 71.05 69.64 2 0 29.69-999 ?-999 ?-999 ? O2 EDO B 124 mTHR.B 116 49.00 69.31 70.42 48.67 68.51 69.91 51.32 69.94 70.90 51.57 69.96 69.70 50.05 69.27 71.42 50.38 67.85 71.85 2 0 30.60-999 ?-999 ?-999 ? O2 EDO B 124 mMETC 1 60.90 36.86 15.72 61.53 36.41 16.35 60.57 38.80 14.19 61.44 39.43 14.82 59.95 37.54 14.79 58.65 37.92 15.51 2 0 11.68-999 ?-999 ?-999 ? CA CA C 121 mARG~C 2 60.13 39.16 12.98 59.48 38.51 12.59 60.40 41.60 13.23 59.31 41.82 13.79 60.56 40.39 12.30 59.76 40.61 11.01 2 0 9.38-999 ?-999 ?-999 ? CA CA C 121 mGLU~C 3 61.47 42.37 13.40 62.24 42.13 12.80 60.44 44.53 14.13 59.80 45.01 15.07 61.51 43.47 14.38 62.90 44.12 14.40 2 0 7.90-999 ?-999 ?-999 ? CA CA C 121 mASP~C 4 60.24 44.86 12.85 60.83 44.37 12.21 57.85 45.55 12.95 57.09 46.46 13.26 59.25 45.86 12.45 59.20 45.97 10.93 2 0 -4.62-999 ?-999 ?-999 ? CA CA C 121s mMETC 5 57.51 44.26 13.05 58.27 43.64 12.89 55.80 43.84 14.84 54.62 43.81 15.19 56.14 43.82 13.35 55.93 42.40 12.81 2 0 4.38-999 ?-999 ?-999 ? CA CA C 121 mLYS.C 6 56.82 43.91 15.70 57.71 44.14 15.29 55.47 44.47 17.73 54.72 43.94 18.56 56.61 43.65 17.12 57.91 43.81 17.93 2 0 6.19-999 ?-999 ?-999 ? CA CA C 121 mASP.C 7 55.31 45.72 17.30 55.96 46.01 16.59 52.87 46.19 17.35 51.90 46.22 18.11 54.26 46.58 17.85 54.53 48.06 17.53 2 0 -5.15-999 ?-999 ?-999 ? CA CA C 121s mASN.C 8 52.76 45.83 16.08 53.62 45.83 15.58 50.97 44.13 16.07 49.76 43.93 16.29 51.46 45.46 15.52 51.53 45.33 13.99 2 0 -5.25-999 ?-999 ?-999 ? CA CA C 121s mVAL.C 9 51.91 43.21 16.24 52.83 43.49 15.95 51.25 42.02 18.30 50.33 41.34 18.75 51.61 41.92 16.82 52.78 40.93 16.63 3 0 8.11-999 ?-999 ?-999 ? CA CA C 121 mVAL.C 10 51.94 42.86 19.07 52.66 43.38 18.60 50.23 43.58 20.71 49.54 43.23 21.66 51.62 42.95 20.50 52.71 43.68 21.33 3 0 9.77-999 ?-999 ?-999 ? CA CA C 121 mLYS.C 11 49.83 44.50 19.83 50.52 44.76 19.16 47.46 43.94 19.69 46.56 43.79 20.51 48.48 45.05 19.87 48.28 46.10 18.77 2 0 10.10-999 ?-999 ?-999 ? CA CA C 121 mASP.C 12 47.56 43.18 18.60 48.32 43.41 17.98 46.63 41.07 19.54 45.57 40.62 20.01 46.62 42.08 18.38 46.89 41.36 17.07 2 0 11.80-999 ?-999 ?-999 ? CA CA C 121 mLYS.C 13 47.81 40.72 20.02 48.60 41.14 19.57 47.21 40.31 22.38 46.60 39.55 23.13 47.89 39.76 21.14 49.34 39.43 21.48 2 0 13.76-999 ?-999 ?-999 ? CA CA C 121 mSER.C 14 47.34 41.62 22.62 47.87 42.12 21.94 45.21 42.24 23.74 44.54 42.09 24.77 46.74 42.24 23.80 47.33 43.64 24.01 2 0 10.99-999 ?-999 ?-999 ? C2 EDO C 122 mLEU.C 15 44.66 42.40 22.54 45.31 42.53 21.79 42.65 40.96 22.57 41.64 40.75 23.27 43.20 42.38 22.36 42.83 42.94 21.00 3 0 10.45-999 ?-999 ?-999 ? C2 EDO C 122 mGLU.C 16 43.33 39.98 21.98 44.08 40.27 21.38 43.06 38.27 23.70 42.19 37.59 24.26 42.97 38.59 22.21 43.86 37.65 21.39 2 0 12.05-999 ?-999 ?-999 ? O1 EDO C 123 mPHE.C 17 44.09 38.79 24.36 44.70 39.35 23.80 43.16 39.14 26.63 42.66 38.51 27.56 44.27 38.51 25.79 45.63 39.03 26.26 3 0 10.73-999 ?-999 ?-999 ? O1 EDO C 123 mALA.C 18 42.79 40.39 26.32 43.32 40.80 25.59 40.44 40.18 26.96 39.73 40.03 27.96 41.70 41.07 27.00 41.43 42.46 26.33 2 0 8.44-999 ?-999 ?-999 ? O2 EDO C 122 mVAL.C 19 40.19 39.55 25.82 40.86 39.71 25.09 39.12 37.47 26.61 38.16 37.08 27.30 39.01 38.71 25.67 38.81 38.27 24.22 3 0 9.00-999 ?-999 ?-999 ? O1 EDO C 123 mARG.C 20 40.29 36.86 26.66 40.97 37.24 26.03 40.32 36.20 29.01 39.75 35.46 29.82 40.52 35.75 27.55 41.92 35.19 27.37 2 0 5.99-999 ?-999 ?-999 ? O1 EDO C 123 mILE.C 21 40.79 37.40 29.34 41.26 37.89 28.61 39.13 38.15 31.02 38.68 37.86 32.15 40.62 37.93 30.69 41.48 39.19 30.89 3 0 7.49-999 ?-999 ?-999 ? O1 EDO C 123 mVAL.C 22 38.37 38.63 30.05 38.85 38.89 29.22 36.31 37.36 30.55 35.47 37.21 31.46 36.92 38.73 30.25 36.21 39.43 29.08 3 0 7.87-999 ?-999 ?-999 ? O1 EDO C 123 mASN.C 23 36.69 36.36 29.77 37.31 36.61 29.03 36.58 34.46 31.41 35.77 33.79 32.10 36.18 35.00 30.04 36.63 34.06 28.92 2 0 -4.46-999 ?-999 ?-999 ? O1 EDO C 123s mLEU.C 24 37.82 34.72 31.83 38.39 35.21 31.17 37.48 35.01 34.22 37.19 34.40 35.25 38.28 34.33 33.13 39.76 34.65 33.30 3 0 4.07-999 ?-999 ?-999 ? C1 EDO C 123 mTYR.C 25 37.19 36.29 34.03 37.59 36.68 33.20 35.01 36.41 35.16 34.56 36.16 36.30 36.36 37.03 34.99 36.24 38.48 34.55 3 0 7.38-999 ?-999 ?-999 ? C1 EDO C 123 mLYS.C 26 34.36 36.10 34.05 34.82 36.37 33.21 33.13 34.07 34.85 32.27 33.78 35.68 33.06 35.40 34.10 32.54 35.16 32.68 2 0 6.45-999 ?-999 ?-999 ? CL CL D 122 mPHE.C 27 34.17 33.28 34.56 34.75 33.63 33.83 34.52 32.22 36.74 33.83 31.54 37.50 34.41 32.02 35.24 35.68 31.37 34.69 3 0 5.15-999 ?-999 ?-999 ? C1 EDO C 123 mLEU.C 28 35.36 33.17 37.15 35.78 33.71 36.42 34.36 33.85 39.28 34.03 33.34 40.34 35.62 33.40 38.56 36.75 34.40 38.76 3 0 7.88-999 ?-999 ?-999 ? C1 EDO C 123 mVAL.C 29 33.65 34.80 38.69 33.98 35.10 37.80 31.31 34.32 39.34 30.72 34.05 40.38 32.46 35.33 39.35 32.03 36.70 38.71 3 0 9.99-999 ?-999 ?-999 ? CL CL D 122 mASN.C 30 30.99 33.78 38.17 31.65 33.98 37.44 29.93 31.55 38.51 28.99 31.01 39.15 29.78 32.97 37.99 29.35 32.92 36.53 2 0 9.24-999 ?-999 ?-999 ? CL CL D 122 mGLU.C 31 31.10 30.96 38.30 31.78 31.53 37.85 32.03 29.47 40.06 31.62 28.67 40.90 31.33 29.57 38.71 32.11 28.79 37.64 2 0 8.77-999 ?-999 ?-999 ? O1 EDO A 125 mGLN.C 32 33.05 30.29 40.29 33.25 30.93 39.56 33.28 31.16 42.63 33.74 31.06 43.77 33.80 30.20 41.55 35.30 30.43 41.33 2 0 5.38-999 ?-999 ?-999 ? O1 EDO A 125 mLYS.C 33 32.33 32.02 42.30 32.02 31.94 41.35 32.89 33.83 43.92 32.81 34.11 45.11 31.78 33.00 43.25 30.91 32.31 44.31 2 0 7.38-999 ?-999 ?-999 ? O1 EDO A 125 mGLU.C 34 33.89 34.22 43.13 33.79 33.90 42.19 34.94 36.41 42.95 34.94 36.58 41.72 35.02 35.02 43.57 36.33 34.31 43.19 2 0 7.56-999 ?-999 ?-999 ? O1 EDO A 125 mPHE.C 35 34.88 37.41 43.83 35.10 37.15 44.77 35.61 39.79 43.61 35.52 40.87 43.06 34.51 38.76 43.42 33.29 39.19 44.22 3 0 10.82-999 ?-999 ?-999 ? C1 EDO A 126 mVAL~C 36 36.65 39.46 44.36 36.67 38.50 44.63 38.87 40.37 43.79 39.19 41.33 43.08 37.67 40.45 44.73 38.10 40.26 46.23 3 0 10.17-999 ?-999 ?-999 ? O1 EDO A 127 mMETC 37 39.52 39.21 43.73 39.18 38.48 44.33 40.23 39.16 41.38 40.95 39.75 40.55 40.65 39.04 42.85 41.39 37.73 43.17 2 0 9.08-999 ?-999 ?-999 ? C1 EDO A 127 mSER~C 38 39.04 38.65 41.08 38.57 38.22 41.85 38.38 40.13 39.23 38.75 40.42 38.07 38.49 38.69 39.73 37.14 37.99 39.71 2 0 11.13-999 ?-999 ?-999 ? C1 EDO A 127 mLYS~C 39 37.91 41.04 40.07 37.67 40.70 40.98 39.14 43.06 39.38 39.33 43.81 38.40 37.78 42.43 39.62 37.00 43.26 40.63 2 0 9.46-999 ?-999 ?-999 ? C1 EDO A 127 mGLN~C 40 40.11 42.72 40.22 39.83 42.08 40.93 42.07 42.82 38.76 42.62 43.63 38.02 41.46 43.26 40.08 42.35 42.83 41.22 2 0 -6.05-999 ?-999 ?-999 ? C1 EDO A 127s mILE~C 41 41.93 41.54 38.43 41.37 41.00 39.05 41.81 41.38 35.96 42.42 41.49 34.89 42.57 41.02 37.23 42.82 39.48 37.32 3 0 8.57-999 ?-999 ?-999 ? C1 EDO A 127 mLEU~C 42 40.50 41.58 36.06 40.09 41.33 36.93 40.33 43.47 34.53 40.58 43.73 33.35 39.75 42.12 34.93 38.28 42.29 35.29 3 0 7.01-999 ?-999 ?-999 ? O2 EDO C 122 mARG~C 43 40.59 44.30 35.52 40.37 43.95 36.43 42.59 45.56 34.72 42.89 46.16 33.67 41.16 45.62 35.28 41.11 46.44 36.57 2 0 4.62-999 ?-999 ?-999 ? O2 EDO C 122 mSER~C 44 43.47 44.83 35.39 43.12 44.32 36.17 44.99 44.13 33.60 45.65 44.65 32.72 44.85 44.82 34.95 45.79 44.21 36.02 2 0 6.42-999 ?-999 ?-999 ? O2 EDO C 122 mGLY~C 45 44.26 43.03 33.40 43.62 42.83 34.14 43.91 42.92 30.95 44.45 42.75 29.87 44.42 42.21 32.20-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? O2 EDO C 122 mTHR~C 46 42.83 43.68 31.09 42.46 43.69 32.02 42.99 45.76 29.74 42.98 46.31 28.61 42.28 44.43 29.95 40.73 44.66 30.10 2 0 -4.34-999 ?-999 ?-999 ? O2 EDO C 122s mSER~C 47 43.67 46.26 30.77 43.65 45.68 31.59 45.69 47.44 29.89 46.20 48.45 29.41 44.38 47.54 30.69 44.67 48.10 32.08 2 0 -3.35-999 ?-999 ?-999 ? O1 EDO C 122s mILE~C 48 46.24 46.23 29.78 45.78 45.52 30.31 47.12 46.56 27.51 47.79 47.48 27.02 47.42 46.01 28.93 47.81 44.51 28.85 3 0 6.85-999 ?-999 ?-999 ? O1 EDO C 122 mGLY~C 49 46.04 46.06 26.89 45.53 45.39 27.43 45.31 47.98 25.43 45.64 48.65 24.44 45.67 46.50 25.52-999.99-999.99-999.99 1 0 7.20-999 ?-999 ?-999 ? C2 EDO C 122 mALA~C 50 44.64 48.48 26.46 44.44 47.84 27.20 45.46 50.82 26.45 45.47 51.84 25.76 44.23 49.88 26.48 43.35 50.16 27.70 2 0 -4.83-999 ?-999 ?-999 ? O1 EDO C 122s mASN~C 51 46.50 50.49 27.19 46.38 49.65 27.73 48.48 51.16 25.89 49.09 52.14 25.44 47.70 51.30 27.17 48.59 50.96 28.37 2 0 6.52-999 ?-999 ?-999 ? O1 EDO C 122 mILE~C 52 48.46 49.97 25.29 47.97 49.25 25.78 48.42 50.69 22.98 49.08 51.34 22.16 49.12 49.79 23.99 49.12 48.31 23.54 3 0 9.63-999 ?-999 ?-999 ? O1 EDO C 122 mARG~C 53 47.10 50.74 23.05 46.69 50.12 23.72 46.68 53.13 22.44 46.73 53.92 21.48 46.32 51.65 22.21 44.82 51.43 22.41 2 0 9.65-999 ?-999 ?-999 ? O1 EDO C 122 mGLU~C 54 46.92 53.52 23.70 46.76 52.82 24.40 48.75 55.09 23.35 49.01 56.15 22.75 47.38 54.89 23.96 47.44 55.20 25.46 2 0 9.69-999 ?-999 ?-999 ? O1 EDO C 122 mALA~C 55 49.64 54.10 23.51 49.29 53.32 24.03 50.98 54.46 21.45 51.73 55.32 20.96 51.00 54.16 22.95 51.77 52.87 23.20 2 0 12.31-999 ?-999 ?-999 ? O1 EDO C 122 mGLU~C 56 50.10 53.78 20.74 49.51 53.18 21.28 49.64 55.35 18.87 49.94 55.79 17.75 50.02 53.92 19.28 49.02 52.92 18.68 2 0 10.02-999 ?-999 ?-999 ? CA CA C 121 mGLN~C 57 49.02 56.08 19.79 48.89 55.60 20.66 49.56 58.51 20.08 49.26 59.70 20.00 48.58 57.46 19.57 47.22 57.65 20.21 2 0 13.23-999 ?-999 ?-999 ? CA CA C 121 mALA.C 58 50.71 58.07 20.57 50.83 57.08 20.50 52.18 60.01 20.18 52.35 59.72 18.99 51.71 58.96 21.16 52.91 58.17 21.66 2 0 14.03-999 ?-999 ?-999 ? CA CA C 121 mGLN.C 59 52.40 61.22 20.68 52.20 61.30 21.66 54.43 62.32 19.82 55.02 62.99 18.98 52.90 62.33 19.86 52.40 63.68 20.40 2 0 15.97-999 ?-999 ?-999 ? CA CA C 121 mSER~C 60 55.05 61.56 20.72 54.43 61.13 21.37 56.84 59.91 20.93 56.02 59.13 21.42 56.50 61.38 20.75 57.11 62.20 21.91 2 0 15.43-999 ?-999 ?-999 ? CA CA C 121 mARG~C 61 58.05 59.53 20.53 58.56 60.23 20.03 58.74 58.01 22.33 58.62 56.89 22.84 58.57 58.19 20.82 59.91 57.96 20.10 2 0 13.19-999 ?-999 ?-999 ? CA CA C 121 mALA~C 62 59.03 59.10 23.03 59.17 59.92 22.47 57.84 58.69 25.12 57.82 57.81 25.98 59.15 59.11 24.49 59.53 60.51 24.98 2 0 16.38-999 ?-999 ?-999 ? CA CA C 121 mASP~C 63 56.75 59.33 24.69 56.94 60.02 23.99 54.99 57.63 24.82 54.36 56.92 25.61 55.41 59.04 25.20 54.42 60.06 24.63 2 0 16.38-999 ?-999 ?-999 ? CA CA C 121 mPHE~C 64 55.33 57.22 23.61 55.73 57.93 23.04 55.74 54.80 24.10 55.06 53.88 24.57 55.12 55.84 23.16 55.71 55.69 21.77 3 0 12.76-999 ?-999 ?-999 ? CA CA C 121 mILE~C 65 57.04 54.94 24.36 57.47 55.71 23.90 57.12 54.01 26.63 56.93 52.94 27.26 57.74 54.00 25.25 59.28 54.34 25.33 3 0 13.81-999 ?-999 ?-999 ? CA CA C 121 mASN~C 66 56.77 55.20 27.12 56.96 55.97 26.52 54.81 54.60 28.57 54.54 53.92 29.57 56.17 55.31 28.45 56.08 56.77 28.89 2 0 14.78-999 ?-999 ?-999 ? O1 EDO C 122 mLYS~C 67 53.97 54.75 27.56 54.28 55.37 26.83 52.93 52.53 27.46 52.21 51.75 28.11 52.70 54.04 27.55 51.80 54.55 26.41 2 0 11.39-999 ?-999 ?-999 ? O1 EDO C 122 mLEU~C 68 53.95 52.10 26.72 54.45 52.80 26.22 54.74 50.17 28.03 54.48 49.03 28.42 54.26 50.67 26.67 55.29 50.37 25.60 3 0 12.53-999 ?-999 ?-999 ? O1 EDO C 122 mASN~C 69 55.46 51.02 28.76 55.65 51.90 28.32 54.75 50.49 31.06 54.79 49.61 31.92 55.91 50.66 30.10 56.87 51.71 30.65 2 0 13.45-999 ?-999 ?-999 ? O1 EDO C 122 mILE~C 70 53.71 51.33 30.91 53.85 52.06 30.25 51.78 49.81 31.29 51.30 49.07 32.16 52.47 51.12 31.69 51.48 52.29 31.55 3 0 10.04-999 ?-999 ?-999 ? O1 EDO C 122 mALA~C 71 51.76 49.48 29.99 52.13 50.19 29.39 52.01 47.01 30.20 51.42 46.03 30.67 51.24 48.16 29.54 51.34 48.04 28.01 2 0 9.12-999 ?-999 ?-999 ? O1 EDO C 122 mLEU~C 72 53.33 47.15 30.25 53.69 47.98 29.83 53.85 45.98 32.40 53.87 44.87 32.95 54.16 46.13 30.89 55.63 46.49 30.71 3 0 12.39-999 ?-999 ?-999 ? O1 EDO C 122 mLYS~C 73 53.58 47.11 33.04 53.65 47.93 32.48 51.95 46.30 34.65 51.83 45.49 35.59 53.21 47.11 34.45 52.94 48.53 34.91 2 0 9.60-999 ?-999 ?-999 ? O2 EDO A 127 mGLU~C 74 51.00 46.57 33.78 51.26 47.25 33.10 49.82 44.39 33.57 49.19 43.56 34.23 49.69 45.90 33.85 48.71 46.58 32.89 2 0 8.62-999 ?-999 ?-999 ? O2 EDO A 127 mALA~C 75 50.69 44.03 32.63 51.08 44.80 32.14 51.59 41.94 33.62 51.19 40.83 33.99 51.01 42.61 32.37 51.98 42.50 31.20 2 0 11.56-999 ?-999 ?-999 ? O1 EDO C 122 mASN~C 76 52.50 42.64 34.29 52.70 43.51 33.85 52.12 41.97 36.64 52.11 40.95 37.33 53.15 42.20 35.54 54.14 43.29 36.01 2 0 10.50-999 ?-999 ?-999 ? C2 EDO A 127 mGLU~C 77 51.24 42.97 36.80 51.35 43.74 36.18 49.28 41.66 37.56 48.91 40.90 38.47 50.21 42.84 37.85 49.41 44.13 37.99 2 0 -7.06-999 ?-999 ?-999 ? C2 EDO A 127s mTHR~C 78 48.92 41.50 36.30 49.32 42.19 35.69 48.69 39.07 36.23 48.03 38.16 36.71 48.04 40.41 35.88 47.75 40.50 34.35 2 0 9.45-999 ?-999 ?-999 ? C2 EDO A 127 mGLU~C 79 49.99 38.96 35.98 50.38 39.78 35.56 50.75 37.45 37.81 50.67 36.31 38.24 50.76 37.74 36.30 52.16 37.86 35.69 2 0 11.79-999 ?-999 ?-999 ? C2 EDO A 127 mTYR~C 80 50.80 38.51 38.61 50.94 39.37 38.13 49.31 37.77 40.40 49.23 36.79 41.15 50.66 38.38 40.07 50.78 39.77 40.73 3 0 9.69-999 ?-999 ?-999 ? C2 EDO A 127 mTRP~C 81 48.25 38.35 39.86 48.44 39.12 39.25 46.75 36.39 39.70 46.18 35.56 40.42 46.90 37.83 40.18 45.76 38.72 39.62 3 0 9.36-999 ?-999 ?-999 ? C1 EDO A 127 mLEU~C 82 47.32 36.06 38.54 47.79 36.80 38.06 47.91 33.71 39.00 47.44 32.61 39.28 47.21 34.68 38.04 47.81 34.57 36.65 3 0 11.29-999 ?-999 ?-999 ? C2 EDO C 123 mGLU~C 83 49.07 34.11 39.49 49.37 35.01 39.17 49.06 33.04 41.69 48.98 31.92 42.23 49.83 33.26 40.39 51.17 33.93 40.71 2 0 13.22-999 ?-999 ?-999 ? C2 EDO A 125 mLEU~C 84 48.49 34.12 42.21 48.70 34.97 41.74 46.44 33.08 43.18 46.13 32.24 44.03 47.63 34.01 43.40 47.17 35.40 43.84 3 0 11.01-999 ?-999 ?-999 ? C2 EDO A 125 mLEU~C 85 45.79 33.21 42.03 46.14 33.93 41.44 45.00 30.86 41.62 44.27 30.04 42.16 44.65 32.35 41.71 43.96 32.83 40.44 3 0 8.27-999 ?-999 ?-999 ? C2 EDO A 125 mILE~C 86 46.12 30.49 41.00 46.63 31.23 40.57 46.93 28.59 42.38 46.56 27.51 42.81 46.53 29.06 41.00 47.61 28.74 39.92 3 0 8.81-999 ?-999 ?-999 ? C2 EDO A 125 mARG~C 87 47.67 29.42 43.13 47.90 30.29 42.70 46.93 28.82 45.44 47.00 28.00 46.34 48.09 29.01 44.49 49.09 30.01 45.07 2 0 9.29-999 ?-999 ?-999 ? C2 EDO A 125 mTHR~C 88 45.83 29.54 45.22 45.90 30.18 44.46 43.53 28.53 45.41 42.42 28.50 45.92 44.64 29.38 46.06 44.09 30.76 46.47 2 0 -6.06-999 ?-999 ?-999 ? C2 EDO A 125s mGLU.C 89 43.84 27.84 44.32 44.73 28.09 43.94 41.69 27.36 43.10 40.72 26.61 42.89 42.98 26.82 43.73 42.71 25.69 44.72 2 0 -4.34-999 ?-999 ?-999 ? C2 EDO A 125s mTYR.C 90 41.70 28.65 42.76 42.51 29.15 43.08 40.65 28.90 40.50 39.62 28.91 39.84 40.60 29.25 41.99 40.53 30.76 42.20 3 0 4.03-999 ?-999 ?-999 ? C2 EDO A 125 mILE.C 91 41.83 28.59 39.99 42.59 28.72 40.62 42.86 26.86 38.61 43.68 26.65 39.54 41.97 28.10 38.61 42.59 29.16 37.67 3 0 7.28-999 ?-999 ?-999 ? C2 EDO A 125 mTHR~C 92 42.67 26.00 37.60 41.96 26.27 36.95 44.83 25.10 36.92 45.06 26.19 36.40 43.45 24.78 37.46 42.77 23.79 36.46 2 0 8.48-999 ?-999 ?-999 ? O2 EDO C 123 mARG~C 93 45.75 24.15 37.00 45.45 23.31 37.46 47.01 24.57 34.94 47.75 25.38 34.39 47.09 24.35 36.45 48.01 23.17 36.79 2 0 10.46-999 ?-999 ?-999 ? O2 EDO C 123 mGLU~C 94 46.07 23.88 34.29 45.55 23.26 34.88 45.39 25.44 32.49 45.88 26.04 31.52 45.84 24.04 32.85 44.77 23.05 32.37 2 0 8.40-999 ?-999 ?-999 ? O2 EDO C 123 mGLN~C 95 44.47 25.98 33.28 44.13 25.38 34.01 45.15 28.33 33.27 45.38 29.23 32.45 44.00 27.34 33.05 42.81 27.69 33.95 2 0 -5.39-999 ?-999 ?-999 ? O2 EDO C 123s mTYR~C 96 45.86 28.13 34.37 45.54 27.36 34.92 48.01 29.04 33.60 48.36 30.13 33.10 46.99 28.99 34.73 47.65 28.50 36.02 3 0 8.57-999 ?-999 ?-999 ? O2 EDO C 123 mGLU~C 97 48.48 27.87 33.18 48.05 27.07 33.59 49.13 28.44 30.88 49.90 29.18 30.29 49.55 27.80 32.19 50.03 26.37 31.97 2 0 10.55-999 ?-999 ?-999 ? O2 EDO C 123 mSER~C 98 47.91 28.16 30.44 47.38 27.56 31.05 47.37 30.20 29.17 47.87 30.82 28.23 47.40 28.68 29.19 45.99 28.12 28.94 2 0 8.62-999 ?-999 ?-999 ? O2 EDO C 123 mILE~C 99 46.81 30.80 30.22 46.56 30.17 30.95 47.92 32.92 30.59 48.27 33.94 29.99 46.60 32.24 30.27 45.50 32.64 31.31 3 0 8.29-999 ?-999 ?-999 ? C2 EDO C 123 mASN~C 100 48.69 32.33 31.50 48.33 31.48 31.87 50.98 32.96 30.75 51.76 33.89 30.62 49.96 32.94 31.88 50.55 32.26 33.12 2 0 11.52-999 ?-999 ?-999 ? C2 EDO C 123 mASN~C 101 50.97 31.92 29.92 50.33 31.19 30.17 51.50 32.97 27.77 52.39 33.57 27.20 51.84 31.86 28.76 51.73 30.50 28.07 2 0 13.38-999 ?-999 ?-999 ? O2 EDO C 123 mASP~C 102 50.21 33.25 27.60 49.57 32.66 28.09 50.26 35.72 27.33 50.67 36.64 26.60 49.81 34.37 26.74 48.29 34.35 26.52 2 0 12.73-999 ?-999 ?-999 ? O1 EDO C 123 mSER~C 103 50.15 35.84 28.65 49.76 35.03 29.10 52.06 37.29 29.18 52.50 38.38 28.81 50.58 37.06 29.36 50.21 36.99 30.85 2 0 13.96-999 ?-999 ?-999 ? C2 EDO C 123 mTHR~C 104 52.84 36.24 29.38 52.37 35.37 29.52 54.81 36.62 27.97 55.84 37.29 27.76 54.28 36.40 29.39 54.96 35.22 30.12 2 0 16.94-999 ?-999 ?-999 ? C2 EDO C 123 mGLU~C 105 54.11 36.09 26.97 53.38 35.47 27.26 54.31 37.91 25.34 55.11 38.47 24.62 54.41 36.40 25.57 53.46 35.65 24.63 2 0 17.17-999 ?-999 ?-999 ? CA CA C 121 mILE~C 106 53.30 38.56 25.93 52.68 37.97 26.46 54.25 40.76 26.52 54.78 41.75 25.98 53.13 40.00 25.80 51.70 40.46 26.29 3 0 15.27-999 ?-999 ?-999 ? CA CA C 121 mASN~C 107 54.63 40.30 27.71 54.07 39.56 28.07 57.02 40.95 27.49 57.70 41.97 27.41 55.80 40.86 28.40 56.20 39.98 29.59 2 0 16.52-999 ?-999 ?-999 ? O1 EDO C 122 mLYS~C 108 57.29 39.84 26.82 56.59 39.14 26.90 58.53 40.68 24.87 59.54 41.35 24.61 58.51 39.67 26.02 58.53 38.24 25.50 2 0 15.83-999 ?-999 ?-999 ? CA CA C 121 mLEU~C 109 57.39 40.80 24.18 56.64 40.24 24.51 57.40 43.18 23.51 58.12 44.00 22.90 57.29 41.71 23.05 55.97 41.46 22.32 3 0 12.06-999 ?-999 ?-999 ? CA CA C 121 mLEU~C 110 56.71 43.51 24.61 56.16 42.77 25.01 58.22 45.24 25.52 58.71 46.33 25.22 56.80 44.87 25.14 55.87 45.07 26.33 3 0 12.63-999 ?-999 ?-999 ? CA CA C 121 mILE~C 111 58.92 44.31 26.15 58.44 43.45 26.31 61.20 44.79 25.35 62.06 45.70 25.34 60.30 44.57 26.56 60.84 43.44 27.47 3 0 14.87-999 ?-999 ?-999 ? CA CA C 121 mSER~C 112 61.00 43.99 24.30 60.28 43.31 24.42 61.62 45.50 22.47 62.59 46.21 22.22 61.80 44.11 23.09 61.43 43.01 22.09 2 0 12.65-999 ?-999 ?-999 ? CA CA C 121 mILE~C 113 60.37 45.89 22.25 59.68 45.21 22.48 60.76 48.28 22.61 61.56 49.10 22.13 60.08 47.21 21.72 58.56 47.45 21.66 3 0 9.99-999 ?-999 ?-999 ? CA CA C 121 mILE~C 114 60.47 48.22 23.91 59.89 47.45 24.16 62.49 49.30 24.83 63.06 50.40 24.84 60.97 49.22 24.85 60.48 48.93 26.28 3 0 13.19-999 ?-999 ?-999 ? CA CA C 121 mLYS~C 115 63.13 48.13 24.77 62.52 47.34 24.73 65.17 48.24 23.36 66.35 48.58 23.23 64.58 48.03 24.77 64.99 46.67 25.34 2 0 15.00-999 ?-999 ?-999 ? CA CA C 121 mTHR~C 116 64.36 48.04 22.33 63.42 47.79 22.58 65.10 49.62 20.58 65.13 49.98 19.41 64.81 48.17 20.94 63.77 47.61 19.94 2 0 12.42-999 ?-999 ?-999 ? CA CA C 121 mASP~D 7 32.75 74.73 22.51 32.77 74.89 21.52 31.31 74.10 24.36 31.08 73.03 24.96 32.72 74.49 23.98 33.14 75.74 24.75 2 0 18.08-999 ?-999 ?-999 ? CA CA D 121 mASN~D 8 30.35 74.96 24.03 30.69 75.87 23.78 28.68 73.33 23.15 27.93 72.43 23.56 28.94 74.57 24.03 28.07 75.75 23.55 2 0 17.28-999 ?-999 ?-999 ? CA CA D 121 mVAL~D 9 29.30 73.30 21.96 29.90 74.09 21.81 29.61 70.85 21.51 28.89 69.86 21.42 29.13 72.20 20.98 29.86 72.48 19.63 3 0 13.68-999 ?-999 ?-999 ? CA CA D 121 mVAL~D 10 30.81 70.81 22.05 31.33 71.66 22.03 30.53 69.19 23.90 30.42 68.02 24.24 31.28 69.54 22.61 32.82 69.52 22.83 3 0 13.22-999 ?-999 ?-999 ? CA CA D 121 mLYS~D 11 30.00 70.19 24.60 30.27 71.10 24.28 27.91 69.11 25.29 27.64 68.02 25.84 29.11 69.95 25.74 28.61 71.28 26.30 2 0 15.20-999 ?-999 ?-999 ? CA CA D 121 mASP~D 12 27.20 69.62 24.28 27.58 70.46 23.90 26.34 67.59 23.20 25.71 66.57 23.49 25.99 68.95 23.79 25.31 69.80 22.70 2 0 12.87-999 ?-999 ?-999 ? CA CA D 121 mLYS~D 13 27.35 67.57 22.33 27.81 68.44 22.18 28.14 65.24 22.64 27.82 64.06 22.44 27.71 66.33 21.67 28.77 66.57 20.62 2 0 9.63-999 ?-999 ?-999 ? CA CA D 121 mSER~D 14 28.83 65.62 23.71 29.00 66.60 23.77 28.11 64.05 25.51 28.08 62.87 25.85 29.28 64.60 24.69 30.38 65.15 25.60 2 0 11.79-999 ?-999 ?-999 ? CA CA D 121 mLEU~D 15 27.12 64.89 25.80 27.28 65.84 25.53 25.12 63.49 25.52 24.68 62.42 25.89 25.90 64.39 26.48 25.02 65.55 26.98 3 0 13.15-999 ?-999 ?-999 ? CA CA D 121 mGLU~D 16 24.96 63.94 24.28 25.33 64.85 24.10 25.00 61.77 23.13 24.36 60.73 23.02 24.28 63.12 23.28 24.15 63.85 21.96 2 0 10.00-999 ?-999 ?-999 ? CA CA D 121 mPHE~D 17 26.33 61.80 23.13 26.72 62.72 23.21 26.92 59.66 24.24 26.81 58.42 24.11 27.13 60.58 23.01 28.61 60.93 22.83 3 0 9.17-999 ?-999 ?-999 ? CA CA D 121 mALA~D 18 26.85 60.26 25.41 27.03 61.24 25.38 25.18 58.75 26.49 25.02 57.57 26.87 26.52 59.50 26.63 26.52 60.43 27.84 2 0 12.84-999 ?-999 ?-999 ? CA CA D 121 mVAL~D 19 24.18 59.43 25.94 24.39 60.38 25.72 23.04 57.58 24.76 22.50 56.53 25.01 22.91 58.80 25.69 21.90 59.84 25.14 3 0 11.12-999 ?-999 ?-999 ? C2 EDO D 123 mARG~D 20 23.79 57.74 23.68 24.17 58.66 23.55 24.72 55.47 23.42 24.40 54.31 23.16 24.00 56.64 22.77 24.76 57.11 21.53 2 0 10.18-999 ?-999 ?-999 ? CA CA D 121 mILE~D 21 25.68 55.77 24.28 25.86 56.75 24.39 25.47 53.93 25.91 25.53 52.71 26.02 26.40 54.70 24.99 27.60 55.30 25.77 3 0 11.98-999 ?-999 ?-999 ? C1 EDO E 123 mVAL~D 22 24.58 54.67 26.58 24.70 55.66 26.46 22.64 53.13 26.59 22.30 52.00 26.99 23.54 54.04 27.42 22.72 55.10 28.17 3 0 8.53-999 ?-999 ?-999 ? C1 EDO E 123 mASN~D 23 22.24 53.62 25.41 22.53 54.56 25.22 22.17 51.53 24.03 21.56 50.46 23.96 21.43 52.80 24.51 20.95 53.65 23.33 2 0 8.44-999 ?-999 ?-999 ? O2 EDO D 123 mLEU~D 24 23.47 51.65 23.78 23.82 52.58 23.86 24.38 49.54 24.62 24.29 48.32 24.46 24.29 50.49 23.43 25.70 50.92 23.01 3 0 10.13-999 ?-999 ?-999 ? C2 EDO E 123 mTYR~D 25 24.57 50.10 25.82 24.72 51.09 25.79 23.26 48.52 27.19 23.26 47.34 27.48 24.58 49.30 27.05 24.84 50.22 28.27 3 0 -7.39-999 ?-999 ?-999 ? C2 EDO E 123s mLYS~D 26 22.12 49.18 26.99 22.23 50.15 26.76 20.70 47.35 26.13 20.24 46.30 26.50 20.83 48.52 27.11 19.70 49.50 26.86 2 0 -4.96-999 ?-999 ?-999 ? C2 EDO E 123s mPHE~D 27 21.14 47.56 24.89 21.41 48.51 24.72 22.04 45.33 24.37 21.64 44.16 24.27 21.19 46.50 23.90 21.74 47.02 22.57 3 0 8.22-999 ?-999 ?-999 ? C2 EDO E 123 mLEU~D 28 23.21 45.63 24.89 23.39 46.61 24.98 23.60 43.74 26.46 23.64 42.51 26.44 24.14 44.57 25.30 25.50 45.14 25.63 3 0 8.88-999 ?-999 ?-999 ? C2 EDO E 123 mVAL~D 29 23.02 44.39 27.45 22.99 45.38 27.32 21.16 42.99 28.33 20.96 41.84 28.74 22.48 43.70 28.61 22.32 44.72 29.76 3 0 6.32-999 ?-999 ?-999 ? C2 EDO E 123 mASN~D 30 20.25 43.70 27.65 20.57 44.59 27.32 18.82 42.14 26.32 18.00 41.19 26.38 18.89 43.17 27.43 17.89 44.29 27.15 2 0 6.42-999 ?-999 ?-999 ? C2 EDO E 123 mGLU~D 31 19.64 42.33 25.28 20.28 43.09 25.40 20.72 40.46 24.02 20.46 39.26 23.91 19.57 41.47 24.09 19.45 42.29 22.80 2 0 10.02-999 ?-999 ?-999 ? C2 EDO E 123 mGLN.D 32 21.97 40.93 24.08 22.03 41.92 24.18 23.42 39.32 25.34 24.16 38.34 25.37 23.13 40.03 24.02 24.38 40.74 23.50 2 0 8.76-999 ?-999 ?-999 ? CL CL D 122 mLYS.D 33 22.82 39.81 26.43 22.21 40.57 26.25 24.55 39.30 28.09 25.12 38.32 28.60 23.05 39.27 27.77 22.49 37.86 27.94 2 0 6.30-999 ?-999 ?-999 ? CL CL D 122 mGLU.D 34 25.16 40.46 27.81 24.55 41.15 27.44 26.70 41.73 29.11 26.19 42.86 28.96 26.58 40.70 28.00 27.24 41.24 26.75 2 0 3.99-999 ?-999 ?-999 ? CL CL D 122 mPHE.D 35 27.36 41.35 30.20 27.89 40.50 30.08 28.63 42.69 31.91 28.66 43.37 32.93 27.30 42.13 31.44 26.70 41.26 32.56 3 0 -3.83-999 ?-999 ?-999 ? CL CL D 122s mVAL~D 36 29.70 42.42 31.19 29.49 41.97 30.32 31.64 43.95 30.87 31.86 45.06 31.40 31.08 42.77 31.66 32.03 41.58 31.56 3 0 4.97-999 ?-999 ?-999 ? CL CL D 122 mMETD 37 31.78 43.77 29.57 31.56 42.85 29.24 31.21 45.99 28.62 31.59 47.18 28.53 32.22 44.85 28.71 32.57 44.31 27.32 2 0 7.54-999 ?-999 ?-999 ? CL CL D 122 mSER~D 38 29.94 45.63 28.62 29.78 44.64 28.61 29.02 47.64 29.80 28.91 48.87 29.62 28.87 46.63 28.63 27.52 45.91 28.71 2 0 8.33-999 ?-999 ?-999 ? CL CL D 122 mLYS~D 39 29.27 47.13 31.00 29.36 46.14 31.02 30.67 48.84 32.09 30.69 50.00 32.53 29.40 48.00 32.19 29.42 47.18 33.48 2 0 9.03-999 ?-999 ?-999 ? O1 EDO E 123 mGLN~D 40 31.72 48.26 31.51 31.57 47.32 31.22 32.78 50.18 30.38 33.17 51.31 30.68 32.97 49.00 31.33 34.08 48.08 30.82 2 0 7.71-999 ?-999 ?-999 ? O2 EDO C 122 mILE~D 41 32.18 49.94 29.22 31.90 48.99 29.10 30.93 52.02 28.70 31.01 53.20 28.39 31.97 51.02 28.24 31.67 50.47 26.83 3 0 9.22-999 ?-999 ?-999 ? C2 EDO C 122 mLEU~D 42 29.93 51.54 29.44 29.90 50.54 29.51 29.70 53.49 30.94 29.47 54.67 30.80 28.97 52.44 30.08 27.97 51.67 30.92 3 0 10.22-999 ?-999 ?-999 ? O1 EDO E 123 mARG~D 43 30.62 53.04 31.80 30.77 52.06 31.82 32.20 54.93 31.78 32.12 56.15 31.96 31.34 53.96 32.62 32.19 53.21 33.66 2 0 10.74-999 ?-999 ?-999 ? C1 EDO C 122 mSER~D 44 33.06 54.39 30.91 32.98 53.40 30.81 33.27 56.17 29.26 33.60 57.35 29.19 34.02 55.23 30.20 35.06 54.40 29.43 2 0 8.70-999 ?-999 ?-999 ? C1 EDO C 122 mGLY~D 45 32.25 55.66 28.58 32.01 54.72 28.82 30.71 57.61 28.12 30.51 58.66 27.47 31.56 56.48 27.56-999.99-999.99-999.99 1 0 11.78-999 ?-999 ?-999 ? C1 EDO C 122 mTHR~D 46 30.18 57.42 29.32 30.39 56.53 29.73 30.26 59.40 30.75 29.90 60.55 31.03 29.37 58.47 29.95 28.26 57.90 30.86 2 0 14.09-999 ?-999 ?-999 ? C1 EDO E 123 mSER~D 47 31.46 58.94 31.11 31.64 57.99 30.83 33.08 60.87 30.98 33.62 61.85 31.49 32.40 59.81 31.84 33.45 58.95 32.55 2 0 13.04-999 ?-999 ?-999 ? C1 EDO C 122 mILE~D 48 33.06 60.70 29.66 32.67 59.83 29.35 32.82 63.07 29.03 33.45 64.11 29.30 33.58 61.76 28.76 33.44 61.37 27.26 3 0 13.86-999 ?-999 ?-999 ? C1 EDO C 122 mGLY~D 49 31.49 63.04 29.00 31.09 62.14 28.80 30.83 64.77 30.65 30.78 65.97 30.90 30.71 64.25 29.24-999.99-999.99-999.99 1 0 16.28-999 ?-999 ?-999 ? CA CA D 121 mALA~D 50 30.95 63.86 31.61 30.87 62.91 31.31 32.44 65.13 33.14 32.43 66.18 33.80 31.18 64.27 33.00 31.27 63.04 33.92 2 0 17.39-999 ?-999 ?-999 ? C1 EDO C 122 mASN~D 51 33.54 64.68 32.53 33.43 63.82 32.04 34.80 66.75 31.82 35.39 67.75 32.25 34.81 65.43 32.60 35.96 64.56 32.15 2 0 16.58-999 ?-999 ?-999 ? C1 EDO C 122 mILE~D 52 34.11 66.75 30.68 33.76 65.85 30.41 33.13 68.99 30.75 33.46 70.19 30.78 33.91 67.98 29.92 33.21 67.71 28.59 3 0 19.04-999 ?-999 ?-999 ? CA CA D 121 mARG~D 53 32.10 68.54 31.45 31.88 67.57 31.36 32.25 70.04 33.42 32.15 71.22 33.79 31.38 69.49 32.28 30.08 68.93 32.83 2 0 16.70-999 ?-999 ?-999 ? C2 EDO E 122 mGLU~D 54 33.08 69.19 33.99 33.01 68.25 33.65 34.97 70.66 34.43 35.27 71.68 35.08 34.03 69.62 35.01 34.82 68.43 35.55 2 0 18.90-999 ?-999 ?-999 ? C2 EDO E 122 mALA~D 55 35.48 70.39 33.23 35.23 69.48 32.89 35.65 72.71 32.36 36.28 73.72 32.61 36.32 71.34 32.50 36.67 70.78 31.13 2 0 21.42-999 ?-999 ?-999 ? C2 EDO E 122 mGLU~D 56 34.36 72.72 32.00 33.97 71.81 31.87 33.60 74.84 33.06 33.60 76.08 32.96 33.61 73.97 31.82 32.15 73.68 31.45 2 0 18.95-999 ?-999 ?-999 ? C1 EDO E 122 mGLN~D 57 33.58 74.18 34.22 33.63 73.19 34.12 34.84 75.11 36.14 34.90 75.67 37.23 33.48 74.86 35.50 32.62 74.02 36.45 2 0 18.53-999 ?-999 ?-999 ? C1 EDO E 122 mALA.D 58 35.92 74.71 35.48 35.73 74.28 34.60 37.60 76.36 36.33 37.16 77.27 35.62 37.28 74.89 36.02 38.32 74.33 35.06 2 0 22.31-999 ?-999 ?-999 ? C1 EDO E 122 mGLN.D 59 38.39 76.57 37.38 38.72 75.73 37.82 40.06 78.41 37.26 40.38 79.59 37.40 38.73 77.91 37.84 38.76 77.95 39.37 2 0 24.34-999 ?-999 ?-999 ? C1 EDO E 122 mSER~D 60 40.83 77.51 36.65 40.47 76.58 36.71 42.21 77.12 34.63 41.47 76.17 34.34 42.08 77.85 35.98 43.28 77.52 36.87 2 0 27.50-999 ?-999 ?-999 ? C1 EDO E 122 mARG~D 61 43.18 77.57 33.84 43.70 78.33 34.23 44.06 75.61 32.62 43.70 74.72 31.85 43.45 77.00 32.52 44.38 77.90 31.72 2 0 26.75-999 ?-999 ?-999 ? O1 EDO C 122 mALA~D 62 44.99 75.41 33.56 45.21 76.22 34.10 44.55 73.05 34.15 44.60 71.90 33.71 45.60 74.09 33.75 46.70 74.15 34.79 2 0 24.15-999 ?-999 ?-999 ? O1 EDO C 122 mASP~D 63 43.62 73.45 35.02 43.74 74.39 35.33 41.65 72.23 34.26 41.29 71.07 34.05 42.54 72.57 35.45 41.72 73.26 36.56 2 0 22.72-999 ?-999 ?-999 ? O1 EDO C 122 mPHE~D 64 41.31 73.26 33.48 41.65 74.14 33.82 41.11 72.06 31.32 40.46 71.07 30.96 40.51 73.11 32.26 40.43 74.46 31.56 3 0 22.91-999 ?-999 ?-999 ? C1 EDO C 122 mILE~D 65 42.37 72.28 30.94 42.76 73.13 31.29 43.25 69.94 30.73 43.15 68.92 30.04 43.09 71.33 30.07 44.49 71.92 29.66 3 0 21.06-999 ?-999 ?-999 ? O1 EDO C 122 mASN~D 66 43.49 69.89 32.04 43.56 70.79 32.49 42.34 67.79 32.67 42.40 66.57 32.47 43.62 68.62 32.74 43.98 68.82 34.21 2 0 18.44-999 ?-999 ?-999 ? O1 EDO C 122 mLYS~D 67 41.19 68.43 32.85 41.27 69.41 33.04 39.58 67.30 31.34 39.11 66.19 31.10 39.91 67.69 32.78 38.74 68.47 33.38 2 0 17.61-999 ?-999 ?-999 ? C1 EDO C 122 mLEU~D 68 39.84 68.18 30.38 40.18 69.07 30.68 40.53 66.65 28.55 40.15 65.81 27.74 39.62 67.80 28.97 39.76 68.98 28.02 3 0 17.64-999 ?-999 ?-999 ? C1 EDO C 122 mASN~D 69 41.74 66.59 29.12 41.97 67.37 29.71 42.08 64.13 29.46 42.29 63.05 28.88 42.62 65.44 28.88 44.02 65.70 29.42 2 0 15.29-999 ?-999 ?-999 ? O1 EDO C 122 mILE~D 70 41.44 64.21 30.62 41.43 65.12 31.03 39.63 62.60 30.31 39.48 61.40 30.05 40.80 63.04 31.20 40.36 63.28 32.66 3 0 12.79-999 ?-999 ?-999 ? C1 EDO C 122 mALA~D 71 38.87 63.55 29.79 39.10 64.48 30.09 38.32 62.48 27.63 37.79 61.46 27.20 37.77 63.22 28.84 37.01 64.51 28.40 2 0 13.47-999 ?-999 ?-999 ? C1 EDO C 122 mLEU~D 72 39.43 62.96 27.09 39.76 63.79 27.52 40.60 60.91 26.32 40.52 59.99 25.50 40.09 62.30 25.97 41.23 63.18 25.49 3 0 12.85-999 ?-999 ?-999 ? C1 EDO C 122 mLYS~D 73 41.09 60.72 27.53 41.19 61.56 28.07 40.23 58.40 28.12 40.32 57.21 27.73 41.43 59.37 28.00 42.08 59.46 29.37 2 0 9.39-999 ?-999 ?-999 ? C1 EDO C 122 mGLU~D 74 39.13 58.91 28.67 39.24 59.82 29.06 37.36 57.84 27.26 36.83 56.76 27.01 37.87 58.15 28.67 36.77 58.85 29.49 2 0 8.70-999 ?-999 ?-999 ? C1 EDO C 122 mALA~D 75 37.54 58.76 26.32 37.95 59.61 26.64 38.03 57.41 24.33 37.53 56.52 23.57 37.19 58.52 24.92 37.35 59.85 24.09 2 0 10.66-999 ?-999 ?-999 ? C1 EDO C 122 mASN~D 76 39.32 57.43 24.61 39.65 58.20 25.17 39.79 55.01 24.74 39.72 53.97 24.04 40.14 56.37 24.09 41.59 56.77 24.16 2 0 8.81-999 ?-999 ?-999 ? C1 EDO C 122 mGLU~D 77 39.47 55.01 26.03 39.57 55.89 26.50 37.71 53.27 26.06 37.53 52.10 25.82 39.01 53.78 26.68 38.88 53.93 28.20 2 0 -5.53-999 ?-999 ?-999 ? C1 EDO C 122s mTHR~D 78 36.80 54.19 25.75 37.06 55.13 25.97 35.79 53.21 23.78 35.18 52.21 23.44 35.54 53.84 25.14 34.63 55.11 25.01 2 0 8.48-999 ?-999 ?-999 ? C1 EDO C 122 mGLU~D 79 36.70 53.79 23.01 37.10 54.62 23.41 37.70 51.87 21.78 37.47 50.99 20.92 37.06 53.25 21.69 37.94 54.22 20.90 2 0 10.07-999 ?-999 ?-999 ? C1 EDO C 122 mTYR~D 80 38.48 51.67 22.83 38.64 52.49 23.37 37.96 49.29 23.41 37.97 48.22 22.79 39.03 50.36 23.14 39.97 50.49 24.33 3 0 7.41-999 ?-999 ?-999 ? C2 EDO C 122 mTRP~D 81 36.99 49.60 24.27 37.09 50.49 24.72 35.11 48.41 23.23 34.73 47.27 22.95 35.90 48.67 24.50 35.00 49.10 25.67 3 0 -7.46-999 ?-999 ?-999 ? C2 EDO C 122s mLEU~D 82 34.89 49.44 22.39 35.23 50.33 22.69 34.97 48.25 20.21 34.35 47.40 19.56 34.21 49.20 21.11 33.95 50.48 20.34 3 0 11.18-999 ?-999 ?-999 ? C2 EDO C 122 mGLU~D 83 36.31 48.37 20.18 36.69 49.12 20.71 36.90 46.02 19.93 36.78 45.07 19.15 37.12 47.44 19.41 38.62 47.76 19.55 2 0 11.45-999 ?-999 ?-999 ? C2 EDO C 122 mLEU~D 84 36.88 45.87 21.25 37.00 46.71 21.77 35.28 43.97 21.52 35.14 42.77 21.21 36.68 44.52 21.83 36.96 44.47 23.33 3 0 10.24-999 ?-999 ?-999 ? C2 EDO C 122 mLEU~D 85 34.26 44.84 21.55 34.53 45.79 21.74 32.68 43.99 19.84 31.95 43.06 19.55 32.87 44.41 21.30 31.92 45.53 21.68 3 0 11.91-999 ?-999 ?-999 ? CL CL D 122 mILE~D 86 33.35 44.64 18.89 33.92 45.40 19.19 34.06 42.93 17.24 33.63 42.00 16.54 33.20 44.18 17.50 33.44 45.31 16.47 3 0 15.11-999 ?-999 ?-999 ? CL CL D 122 mARG~D 87 35.26 42.86 17.82 35.52 43.66 18.36 35.40 40.43 18.18 35.49 39.34 17.57 36.09 41.69 17.65 37.42 41.95 18.34 2 0 15.16-999 ?-999 ?-999 ? C2 EDO C 122 mTHR~D 88 34.70 40.59 19.29 34.75 41.52 19.66 32.50 39.33 19.34 31.74 38.47 19.82 33.95 39.51 19.90 33.86 39.67 21.45 2 0 12.15-999 ?-999 ?-999 ? CL CL D 122 mGLU.D 89 32.14 40.14 18.35 32.82 40.86 18.16 29.62 40.28 18.44 28.53 39.86 18.06 30.89 40.01 17.62 30.83 38.66 16.91 2 0 13.41-999 ?-999 ?-999 ? CL CL D 122 mTYR.D 90 29.75 41.02 19.53 30.70 41.23 19.77 27.89 42.66 19.60 26.72 42.88 19.82 28.58 41.47 20.29 28.97 41.88 21.69 3 0 10.85-999 ?-999 ?-999 ? CL CL D 122 mILE.D 91 28.62 43.41 18.80 29.59 43.17 18.79 28.31 44.30 16.54 29.27 43.59 16.18 28.01 44.50 18.00 28.46 45.92 18.46 3 0 14.06-999 ?-999 ?-999 ? CL CL D 122 mTHR~D 92 27.47 44.88 15.69 26.71 45.35 16.13 28.61 45.89 13.77 28.86 46.85 14.50 27.66 44.82 14.23 26.34 45.07 13.49 2 0 16.01-999 ?-999 ?-999 ? CA CA D 121 mARG~D 93 29.13 45.75 12.56 28.93 44.87 12.13 29.15 48.12 11.90 29.73 49.16 12.14 29.91 46.81 11.94 30.35 46.41 10.53 2 0 -14.49-999 ?-999 ?-999 ? CA CA D 121s mGLU~D 94 27.85 48.07 11.61 27.51 47.15 11.41 26.96 49.99 12.94 27.11 51.20 13.03 27.01 49.29 11.59 25.58 48.97 11.13 2 0 11.73-999 ?-999 ?-999 ? CA CA D 121 mGLN~D 95 26.79 49.22 14.02 26.64 48.25 13.83 28.20 50.38 15.63 28.33 51.54 16.12 26.82 49.79 15.35 26.45 48.75 16.42 2 0 11.10-999 ?-999 ?-999 ? CA CA D 121 mTYR~D 96 29.24 49.62 15.31 29.00 48.74 14.90 30.91 51.38 14.81 31.45 52.32 15.42 30.59 50.09 15.54 31.58 49.02 15.11 3 0 11.53-999 ?-999 ?-999 ? CA CA D 121 mGLU~D 97 30.57 51.45 13.53 30.12 50.63 13.18 30.07 53.86 13.20 30.61 54.97 13.23 30.85 52.64 12.74 30.61 52.36 11.26 2 0 9.24-999 ?-999 ?-999 ? CA CA D 121 mSER~D 98 28.81 53.66 13.55 28.52 52.71 13.48 28.49 55.42 15.28 28.66 56.65 15.37 27.96 54.78 13.98 26.51 54.35 14.11 2 0 6.15-999 ?-999 ?-999 ? CA CA D 121 mILE~D 99 28.83 54.57 16.25 28.74 53.60 16.03 30.71 55.66 17.36 30.99 56.72 17.90 29.29 55.08 17.52 29.16 53.99 18.63 3 0 7.28-999 ?-999 ?-999 ? CA CA D 121 mASN~D 100 31.58 55.00 16.60 31.23 54.15 16.21 32.93 56.84 15.62 33.76 57.74 15.88 32.94 55.53 16.39 33.87 54.51 15.70 2 0 8.59-999 ?-999 ?-999 ? CA CA D 121 mASN~D 101 31.99 57.02 14.69 31.40 56.23 14.52 31.65 59.45 15.01 32.22 60.53 14.92 31.89 58.32 13.99 30.77 58.34 12.94 2 0 5.80-999 ?-999 ?-999 ? CA CA D 121 mASP~D 102 30.77 59.18 15.96 30.39 58.26 15.91 31.58 60.44 17.92 31.82 61.58 18.32 30.43 60.19 16.97 29.19 59.77 17.74 2 0 -4.93-999 ?-999 ?-999 ? CA CA D 121s mSER~D 103 32.28 59.37 18.30 31.96 58.49 17.94 34.58 60.28 18.47 35.27 61.10 19.11 33.44 59.53 19.17 33.91 58.20 19.78 2 0 8.71-999 ?-999 ?-999 ? CA CA D 121 mTHR~D 104 34.78 60.02 17.18 34.19 59.31 16.80 35.52 62.25 16.43 36.44 63.07 16.59 35.80 60.76 16.41 35.84 60.25 14.96 2 0 9.50-999 ?-999 ?-999 ? CA CA D 121 mGLU~D 105 34.25 62.61 16.25 33.62 61.85 16.15 34.20 64.67 17.56 34.80 65.76 17.58 33.85 64.01 16.22 32.36 64.08 15.90 2 0 8.23-999 ?-999 ?-999 ? CA CA D 121 mILE~D 106 33.90 64.00 18.67 33.45 63.12 18.52 35.74 64.65 20.20 36.23 65.68 20.67 34.22 64.54 20.00 33.59 63.69 21.11 3 0 10.45-999 ?-999 ?-999 ? CA CA D 121 mASN~D 107 36.49 63.63 19.81 35.97 62.83 19.48 38.50 64.92 19.15 39.33 65.64 19.70 37.96 63.71 19.86 38.63 62.46 19.30 2 0 13.14-999 ?-999 ?-999 ? CA CA D 121 mLYS~D 108 38.03 65.17 17.93 37.32 64.55 17.60 38.24 67.60 17.91 39.10 68.50 17.95 38.53 66.29 17.18 37.94 66.32 15.79 2 0 13.51-999 ?-999 ?-999 ? CA CA D 121 mLEU~D 109 37.04 67.70 18.47 36.46 66.90 18.34 37.51 69.13 20.45 38.00 70.25 20.66 36.64 68.90 19.20 35.16 68.85 19.58 3 0 13.93-999 ?-999 ?-999 ? CA CA D 121 mLEU~D 110 37.72 68.08 21.24 37.26 67.25 20.94 40.01 68.58 22.07 40.60 69.49 22.67 38.57 68.17 22.43 38.57 66.84 23.19 3 0 16.43-999 ?-999 ?-999 ? CA CA D 121 mILE~D 111 40.56 67.91 21.07 39.98 67.21 20.64 42.05 69.65 20.16 43.01 70.35 20.50 41.92 68.20 20.64 42.41 67.17 19.59 3 0 18.28-999 ?-999 ?-999 ? CA CA D 121 mSER~D 112 41.07 70.12 19.40 40.38 69.44 19.15 41.03 72.46 20.18 41.78 73.45 20.22 41.03 71.51 18.97 39.78 71.76 18.12 2 0 18.65-999 ?-999 ?-999 ? CA CA D 121 mILE~D 113 40.20 72.15 21.17 39.66 71.32 21.01 41.40 72.88 23.20 41.91 73.90 23.67 40.10 72.97 22.38 38.90 72.56 23.26 3 0 20.05-999 ?-999 ?-999 ? CA CA D 121 mILE~D 114 41.91 71.67 23.38 41.35 70.92 23.01 44.28 72.02 23.15 44.97 72.96 23.50 43.19 71.48 24.06 43.47 69.99 24.38 3 0 22.18-999 ?-999 ?-999 ? CA CA D 121 mVAL~E 9 22.38 76.49 56.82 22.86 77.35 56.96 21.56 75.36 54.87 20.88 74.35 54.62 21.19 76.33 55.98 20.70 77.64 55.37 3 0 20.14-999 ?-999 ?-999 ? O2 EDO E 122 mVAL~E 10 22.69 75.65 54.25 23.14 76.49 54.56 23.63 73.43 53.80 23.55 72.41 53.14 23.20 74.77 53.20 24.35 75.44 52.40 3 0 18.05-999 ?-999 ?-999 ? O2 EDO E 122 mLYS~E 11 24.09 73.43 55.05 24.16 74.35 55.45 23.25 71.26 55.81 23.34 70.11 55.34 24.44 72.20 55.76 24.93 72.53 57.18 2 0 20.55-999 ?-999 ?-999 ? O2 EDO E 122 mASP~E 12 22.12 71.76 56.35 22.21 72.70 56.66 20.39 70.55 55.08 19.97 69.41 54.90 20.89 70.98 56.46 19.78 71.77 57.15 2 0 19.81-999 ?-999 ?-999 ? O2 EDO E 122 mLYS~E 13 20.43 71.47 54.10 20.78 72.36 54.38 20.83 69.98 52.19 20.33 69.09 51.52 19.98 71.12 52.75 20.05 72.30 51.78 2 0 16.01-999 ?-999 ?-999 ? O2 EDO E 122 mSER~E 14 22.15 70.02 52.44 22.46 70.78 53.01 22.76 67.59 52.50 22.91 66.54 51.84 23.02 68.98 51.86 24.48 69.41 51.92 2 0 16.54-999 ?-999 ?-999 ? O2 EDO E 122 mLEU~E 15 22.37 67.57 53.77 22.33 68.47 54.20 20.74 65.74 53.90 20.67 64.59 53.54 22.04 66.30 54.44 21.91 66.54 55.95 3 0 17.62-999 ?-999 ?-999 ? O2 EDO B 122 mGLU~E 16 19.74 66.60 53.73 19.93 67.55 54.00 18.73 65.64 51.76 18.16 64.64 51.33 18.48 66.15 53.17 17.49 67.29 53.10 2 0 16.76-999 ?-999 ?-999 ? O2 EDO E 122 mPHE~E 17 19.60 66.34 51.02 20.01 67.13 51.48 20.63 64.62 49.59 20.29 63.76 48.76 19.90 65.96 49.65 20.65 67.07 48.91 3 0 14.04-999 ?-999 ?-999 ? O2 EDO E 122 mALA~E 18 21.62 64.42 50.47 21.86 65.22 51.03 21.31 61.96 50.78 21.47 60.90 50.15 22.29 63.11 50.58 23.34 63.13 51.69 2 0 13.54-999 ?-999 ?-999 ? O2 EDO B 122 mVAL~E 19 20.31 62.14 51.65 20.35 62.99 52.17 18.49 60.86 50.49 18.27 59.71 50.11 19.24 61.14 51.81 18.25 61.56 52.91 3 0 13.64-999 ?-999 ?-999 ? O2 EDO B 122 mARG~E 20 18.13 61.89 49.74 18.33 62.79 50.13 18.39 60.90 47.48 17.90 60.09 46.72 17.50 61.68 48.46 17.08 63.02 47.83 2 0 14.57-999 ?-999 ?-999 ? C2 EDO B 122 mILE~E 21 19.69 61.16 47.51 19.96 61.84 48.19 20.78 59.01 47.02 20.80 58.14 46.16 20.63 60.49 46.61 21.96 61.26 46.59 3 0 11.52-999 ?-999 ?-999 ? C2 EDO B 122 mVAL~E 22 20.83 58.73 48.31 20.83 59.52 48.92 19.66 56.59 48.28 19.74 55.47 47.79 20.90 57.34 48.77 21.02 57.26 50.31 3 0 9.13-999 ?-999 ?-999 ? O2 EDO B 122 mASN~E 23 18.51 57.22 48.42 18.55 58.13 48.82 17.18 56.43 46.47 16.69 55.40 45.94 17.29 56.56 47.99 16.09 57.29 48.57 2 0 10.35-999 ?-999 ?-999 ? C1 EDO B 121 mLEU~E 24 17.64 57.43 45.75 17.90 58.23 46.29 18.67 56.17 43.86 18.35 55.40 42.95 17.74 57.31 44.27 18.25 58.62 43.63 3 0 11.69-999 ?-999 ?-999 ? C2 EDO B 122 mTYR~E 25 19.82 56.06 44.53 20.00 56.79 45.19 20.01 53.56 44.41 20.08 52.67 43.53 20.72 54.93 44.27 21.97 55.03 45.17 3 0 -8.02-999 ?-999 ?-999 ? C2 EDO B 122s mLYS~E 26 19.30 53.38 45.51 19.32 54.18 46.12 17.50 51.85 44.73 17.33 50.72 44.28 18.57 52.14 45.79 17.96 52.22 47.19 2 0 7.13-999 ?-999 ?-999 ? O2 EDO B 121 mPHE~E 27 16.84 52.90 44.26 17.08 53.76 44.71 16.53 52.34 41.90 16.07 51.40 41.22 15.86 52.79 43.18 15.20 54.15 42.96 3 0 8.46-999 ?-999 ?-999 ? O2 EDO B 121 mLEU~E 28 17.65 52.99 41.57 17.95 53.70 42.21 18.89 51.22 40.36 18.74 50.47 39.38 18.35 52.65 40.35 19.44 53.67 40.07 3 0 8.50-999 ?-999 ?-999 ? C1 EDO D 123 mVAL~E 29 19.47 50.81 41.48 19.47 51.47 42.23 18.92 48.40 41.59 18.92 47.47 40.80 20.03 49.47 41.55 21.00 49.36 42.75 3 0 8.14-999 ?-999 ?-999 ? O1 EDO E 123 mASN~E 30 17.98 48.55 42.51 17.98 49.43 42.98 15.85 47.43 41.83 15.33 46.35 41.52 17.03 47.47 42.78 16.58 47.53 44.26 2 0 6.16-999 ?-999 ?-999 ? O2 EDO B 121 mGLU~E 31 15.43 48.59 41.34 15.94 49.39 41.64 14.72 48.70 38.98 14.19 48.00 38.13 14.29 48.62 40.43 13.33 49.77 40.77 2 0 8.36-999 ?-999 ?-999 ? O1 EDO D 123 mGLN.E 32 15.68 49.56 38.68 16.07 50.05 39.46 17.30 48.87 36.91 17.67 48.84 35.74 16.12 49.75 37.30 16.42 51.22 37.03 2 0 -5.38-999 ?-999 ?-999 ? C1 EDO D 123s mLYS.E 33 17.86 48.11 37.86 17.42 48.16 38.75 20.15 48.08 36.88 20.68 47.69 35.86 19.05 47.28 37.57 18.67 46.07 36.70 2 0 -4.30-999 ?-999 ?-999 ? O1 EDO E 123s mGLU.E 34 20.49 49.23 37.45 19.98 49.44 38.29 22.54 50.31 38.01 22.16 50.78 39.10 21.53 50.08 36.89 20.96 51.41 36.39 2 0 4.08-999 ?-999 ?-999 ? O1 EDO E 123 mPHE.E 35 23.80 49.98 37.71 23.96 49.85 36.73 26.02 50.77 38.57 26.84 50.86 39.51 24.84 49.83 38.71 25.39 48.39 38.63 3 0 7.00-999 ?-999 ?-999 ? O1 EDO E 123 mVAL~E 36 26.14 51.42 37.40 25.36 51.32 36.79 27.09 53.69 37.20 27.82 54.38 37.97 27.30 52.18 37.03 27.72 51.83 35.56 3 0 8.74-999 ?-999 ?-999 ? O1 EDO E 123 mMETE 37 26.08 54.23 36.51 25.58 53.62 35.90 25.30 55.89 38.13 25.62 56.90 38.76 25.79 55.66 36.71 24.77 56.13 35.68 2 0 9.86-999 ?-999 ?-999 ? O1 EDO E 123 mSER~E 38 24.53 54.92 38.64 24.33 54.18 38.00 25.23 55.10 41.00 25.20 55.95 41.88 24.05 54.97 40.01 23.21 53.73 40.32 2 0 8.26-999 ?-999 ?-999 ? C2 EDO B 122 mLYS~E 39 26.27 54.29 40.84 26.17 53.64 40.09 28.07 55.80 41.62 28.45 56.37 42.65 27.44 54.39 41.70 28.45 53.33 41.31 2 0 5.55-999 ?-999 ?-999 ? C1 EDO B 122 mGLN~E 40 28.20 56.32 40.40 27.89 55.72 39.67 27.95 58.75 40.91 28.53 59.60 41.60 28.74 57.67 40.18 28.79 58.01 38.69 2 0 8.56-999 ?-999 ?-999 ? C1 EDO B 122 mILE~E 41 26.62 58.72 40.80 26.25 57.96 40.27 25.71 59.58 42.95 25.63 60.55 43.69 25.82 59.78 41.41 24.46 59.94 40.73 3 0 9.90-999 ?-999 ?-999 ? C1 EDO B 122 mLEU~E 42 25.75 58.33 43.42 25.73 57.61 42.73 27.01 58.83 45.44 26.91 59.54 46.47 25.80 58.09 44.86 25.90 56.60 45.14 3 0 -7.18-999 ?-999 ?-999 ? C1 EDO B 122s mARG~E 43 28.15 58.63 44.80 28.08 58.03 44.00 29.30 60.77 45.21 29.55 61.46 46.23 29.39 59.26 45.26 30.57 58.78 44.45 2 0 7.59-999 ?-999 ?-999 ? C1 EDO B 122 mSER~E 44 28.99 61.31 44.03 28.77 60.65 43.31 27.95 63.42 44.79 28.25 64.41 45.47 28.98 62.78 43.88 28.75 63.21 42.41 2 0 11.29-999 ?-999 ?-999 ? C1 EDO B 122 mGLY~E 45 26.76 62.82 44.83 26.73 61.94 44.35 25.74 63.42 47.03 25.21 64.33 47.69 25.61 63.38 45.52-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? C1 EDO B 122 mTHR~E 46 26.41 62.40 47.59 26.74 61.72 46.94 27.92 63.04 49.44 28.08 63.47 50.60 26.64 62.33 49.04 26.67 60.87 49.56 2 0 11.10-999 ?-999 ?-999 ? C1 EDO B 122 mSER~E 47 28.82 63.22 48.46 28.56 62.84 47.57 29.91 65.44 48.95 30.75 66.08 49.59 30.08 63.93 48.71 31.08 63.65 47.59 2 0 12.44-999 ?-999 ?-999 ? C1 EDO B 122 mILE~E 48 28.82 65.99 48.44 28.24 65.35 47.93 28.44 67.70 50.10 29.18 68.57 50.59 28.50 67.39 48.62 27.12 67.78 47.98 3 0 15.78-999 ?-999 ?-999 ? C1 EDO B 122 mGLY~E 49 27.60 66.97 50.83 27.12 66.26 50.33 28.67 66.91 53.06 29.00 67.61 54.02 27.44 67.23 52.26-999.99-999.99-999.99 1 0 16.59-999 ?-999 ?-999 ? C1 EDO B 122 mALA~E 50 29.39 65.88 52.65 29.00 65.40 51.86 31.68 66.64 53.24 32.35 66.96 54.23 30.65 65.51 53.31 31.22 64.22 52.69 2 0 15.49-999 ?-999 ?-999 ? C1 EDO B 122 mASN~E 51 31.80 67.26 52.06 31.21 66.91 51.34 32.33 69.66 52.60 33.17 70.41 53.07 32.74 68.37 51.89 33.00 68.64 50.41 2 0 17.92-999 ?-999 ?-999 ? C1 EDO B 122 mILE~E 52 31.02 69.93 52.66 30.44 69.29 52.17 30.84 70.93 54.88 31.25 71.88 55.54 30.52 71.09 53.40 28.99 71.22 53.17 3 0 20.62-999 ?-999 ?-999 ? C1 EDO B 122 mARG~E 53 30.67 69.74 55.41 30.22 69.08 54.80 32.61 69.61 56.94 33.04 70.25 57.91 31.10 69.43 56.78 30.70 68.00 57.12 2 0 20.61-999 ?-999 ?-999 ? C1 EDO B 122 mGLU~E 54 33.41 69.13 55.99 32.94 68.63 55.27 35.23 70.83 56.08 36.08 71.28 56.85 34.88 69.33 56.05 35.60 68.63 54.89 2 0 20.94-999 ?-999 ?-999 ? C1 EDO B 122 mALA~E 55 34.55 71.61 55.23 33.93 71.10 54.63 34.57 73.70 56.53 35.38 74.55 56.90 34.70 73.05 55.17 33.65 73.65 54.23 2 0 23.75-999 ?-999 ?-999 ? C1 EDO B 122 mGLU~E 56 33.53 73.32 57.27 32.98 72.59 56.86 34.43 73.75 59.53 34.65 74.60 60.42 33.26 73.94 58.56 31.97 73.39 59.18 2 0 25.68-999 ?-999 ?-999 ? C1 EDO B 122 mGLN~E 57 35.19 72.67 59.33 34.89 72.12 58.55 37.70 72.89 59.67 38.73 72.61 60.28 36.35 72.34 60.16 36.48 70.82 60.24 2 0 25.86-999 ?-999 ?-999 ? C1 EDO B 122 mALA.E 58 37.70 73.66 58.59 36.79 73.89 58.26 39.69 75.11 58.86 39.06 75.84 59.63 38.94 74.13 57.95 38.63 74.81 56.60 2 0 27.12-999 ?-999 ?-999 ? C1 EDO B 122 mGLN.E 59 41.01 75.09 58.78 41.37 74.45 58.09 42.28 77.27 58.96 43.02 78.07 59.56 41.87 75.95 59.63 43.14 75.19 60.07 2 0 30.49-999 ?-999 ?-999 ? C1 EDO B 122 mSER~E 60 41.83 77.49 57.74 41.31 76.73 57.35 40.89 79.04 56.12 40.11 78.13 55.79 42.07 78.74 57.02 43.31 78.60 56.15 2 0 31.86-999 ?-999 ?-999 ? C1 EDO B 122 mARG~E 61 40.78 80.29 55.72 41.45 80.91 56.12 39.97 80.02 53.43 39.01 79.58 52.80 39.76 80.72 54.77 39.81 82.25 54.58 2 0 31.65-999 ?-999 ?-999 ? O2 EDO E 122 mALA~E 62 41.24 79.92 53.01 41.91 80.34 53.62 41.09 77.80 51.75 40.51 77.34 50.76 41.59 79.25 51.76 43.10 79.29 51.52 2 0 30.76-999 ?-999 ?-999 ? C1 EDO B 122 mASP~E 63 41.28 77.09 52.85 41.71 77.59 53.61 39.35 75.56 52.98 38.79 74.67 52.37 40.89 75.69 52.90 41.56 74.99 54.08 2 0 27.56-999 ?-999 ?-999 ? C1 EDO B 122 mPHE~E 64 38.72 76.46 53.72 39.34 77.05 54.24 36.68 76.74 52.36 35.81 75.98 51.92 37.25 76.58 53.76 36.88 77.76 54.65 3 0 27.21-999 ?-999 ?-999 ? C1 EDO B 122 mILE~E 65 37.19 77.72 51.62 37.90 78.26 52.07 37.04 76.75 49.32 36.22 76.37 48.52 36.73 77.94 50.25 37.37 79.22 49.67 3 0 26.07-999 ?-999 ?-999 ? O2 EDO E 122 mASN~E 66 38.22 76.14 49.46 38.82 76.54 50.15 37.56 73.85 48.83 37.10 73.23 47.86 38.57 74.98 48.65 40.00 74.52 48.98 2 0 25.27-999 ?-999 ?-999 ? C1 EDO B 122 mLYS~E 67 37.20 73.57 50.08 37.62 74.15 50.78 34.86 72.81 49.85 34.15 71.90 49.35 36.27 72.48 50.38 36.20 72.18 51.87 2 0 22.36-999 ?-999 ?-999 ? C1 EDO B 122 mLEU~E 68 34.47 74.07 49.95 35.11 74.69 50.40 33.20 74.37 47.87 32.22 73.96 47.27 33.16 74.45 49.39 32.71 75.83 49.84 3 0 21.93-999 ?-999 ?-999 ? O2 EDO E 122 mASN~E 69 34.33 74.73 47.26 35.04 75.11 47.86 34.38 73.10 45.36 33.81 72.79 44.31 34.47 74.56 45.79 35.74 75.21 45.26 2 0 21.40-999 ?-999 ?-999 ? O2 EDO E 122 mILE~E 70 34.96 72.19 46.16 35.45 72.57 46.94 33.38 70.34 45.99 32.86 69.64 45.13 34.84 70.76 45.87 35.75 69.90 46.78 3 0 19.92-999 ?-999 ?-999 ? C1 EDO B 122 mALA~E 71 32.69 70.79 47.05 33.23 71.30 47.72 30.47 71.00 45.92 29.57 70.30 45.42 31.24 70.52 47.15 30.67 71.15 48.42 2 0 18.87-999 ?-999 ?-999 ? O2 EDO E 122 mLEU~E 72 30.80 72.18 45.43 31.52 72.64 45.95 30.45 71.88 43.01 29.55 71.62 42.22 30.18 72.74 44.25 30.67 74.17 44.03 3 0 16.66-999 ?-999 ?-999 ? O2 EDO E 122 mLYS~E 73 31.71 71.46 42.85 32.36 71.86 43.49 31.25 69.24 41.88 30.78 68.75 40.84 32.08 70.50 41.81 33.56 70.11 41.96 2 0 17.60-999 ?-999 ?-999 ? O2 EDO E 122 mGLU~E 74 31.07 68.69 43.09 31.53 69.17 43.84 28.81 67.72 42.90 28.15 66.83 42.36 30.27 67.49 43.25 30.39 66.88 44.66 2 0 16.09-999 ?-999 ?-999 ? C1 EDO B 122 mALA~E 75 28.30 68.90 43.24 28.93 69.49 43.74 26.74 69.32 41.35 25.73 68.83 40.77 26.92 69.29 42.87 26.58 70.67 43.49 2 0 13.17-999 ?-999 ?-999 ? O2 EDO E 122 mASN~E 76 27.70 69.92 40.67 28.44 70.29 41.24 27.71 68.60 38.60 27.05 68.34 37.62 27.66 69.99 39.22 28.77 70.89 38.71 2 0 12.79-999 ?-999 ?-999 ? O2 EDO E 122 mGLU~E 77 28.58 67.75 39.11 29.14 68.13 39.85 27.36 65.68 38.83 26.84 65.03 37.93 28.69 66.38 38.62 29.79 65.57 39.31 2 0 14.50-999 ?-999 ?-999 ? C2 EDO E 122 mTHR~E 78 26.80 65.81 40.03 27.36 66.30 40.69 24.41 65.63 39.26 23.60 64.81 38.80 25.47 65.25 40.30 25.04 65.59 41.77 2 0 12.29-999 ?-999 ?-999 ? O2 EDO E 122 mGLU~E 79 24.41 66.90 38.87 25.12 67.46 39.30 23.66 66.85 36.52 22.70 66.62 35.81 23.46 67.43 37.91 23.54 68.94 37.95 2 0 9.21-999 ?-999 ?-999 ? C2 EDO E 122 mTYR~E 80 24.90 66.54 36.18 25.58 66.80 36.87 24.58 64.49 34.91 23.82 64.12 33.99 25.22 65.89 34.90 26.73 65.78 34.68 3 0 11.35-999 ?-999 ?-999 ? C2 EDO E 122 mTRP~E 81 24.84 63.72 35.96 25.45 64.10 36.65 22.68 62.43 36.01 22.06 61.63 35.34 24.21 62.39 36.02 24.71 61.57 37.22 3 0 12.53-999 ?-999 ?-999 ? C2 EDO E 122 mLEU~E 82 22.09 63.36 36.75 22.72 63.94 37.27 20.15 63.77 35.33 19.19 63.18 34.89 20.63 63.49 36.75 20.20 64.64 37.68 3 0 9.37-999 ?-999 ?-999 ? C2 EDO E 122 mGLU~E 83 20.82 64.67 34.61 21.59 65.08 35.09 20.50 63.73 32.32 19.62 63.45 31.52 20.42 64.99 33.22 21.24 66.13 32.65 2 0 8.54-999 ?-999 ?-999 ? C2 EDO E 122 mLEU~E 84 21.59 62.98 32.44 22.26 63.33 33.09 20.68 60.70 32.02 20.15 60.03 31.12 21.74 61.75 31.68 23.15 61.21 31.89 3 0 11.01-999 ?-999 ?-999 ? C2 EDO D 123 mLEU~E 85 20.32 60.61 33.29 20.79 61.26 33.90 17.93 59.96 33.23 17.21 59.03 32.87 19.34 59.65 33.77 19.37 59.60 35.30 3 0 8.33-999 ?-999 ?-999 ? C2 EDO D 123 mILE~E 86 17.53 61.23 33.17 18.19 61.90 33.52 16.22 61.33 31.09 15.28 60.77 30.50 16.19 61.54 32.61 15.69 62.97 32.98 3 0 8.89-999 ?-999 ?-999 ? C2 EDO D 123 mARG~E 87 17.32 61.74 30.44 18.02 62.16 31.01 17.36 60.09 28.59 16.94 59.80 27.49 17.43 61.57 29.01 18.69 62.24 28.47 2 0 9.27-999 ?-999 ?-999 ? C2 EDO D 123 mTHR~E 88 17.82 59.19 29.47 18.15 59.59 30.32 16.69 56.99 29.91 16.66 55.76 29.89 17.82 57.75 29.20 19.21 57.14 29.51 2 0 -5.89-999 ?-999 ?-999 ? C2 EDO D 123s mGLU.E 89 15.71 57.73 30.43 15.93 58.71 30.45 14.58 56.32 32.19 13.72 55.53 32.50 14.44 57.18 30.92 13.69 56.41 29.82 2 0 -4.48-999 ?-999 ?-999 ? C2 EDO D 123s mTYR.E 90 15.65 56.53 32.96 16.30 57.20 32.60 15.03 56.47 35.34 14.70 55.84 36.33 15.81 55.81 34.22 17.30 55.71 34.62 3 0 4.27-999 ?-999 ?-999 ? C1 EDO D 123s mILE.E 91 14.75 57.76 35.19 15.18 58.17 34.39 12.88 59.31 35.31 13.08 59.60 34.14 13.91 58.51 36.12 14.71 59.44 37.07 3 0 7.63-999 ?-999 ?-999 ? C1 EDO D 123 mTHR~E 92 11.76 59.65 35.95 11.72 59.31 36.89 11.10 61.91 35.29 11.98 62.34 36.03 10.71 60.44 35.29 9.37 60.32 36.02 2 0 7.78-999 ?-999 ?-999 ? C2 EDO E 121 mARG~E 93 10.40 62.69 34.47 9.74 62.22 33.88 10.33 64.75 35.84 11.05 65.66 36.30 10.62 64.12 34.45 9.76 64.77 33.37 2 0 -4.99-999 ?-999 ?-999 ? C2 EDO E 121s mGLU~E 94 9.29 64.25 36.49 8.81 63.52 36.00 9.97 64.47 38.84 10.34 65.38 39.60 8.89 64.73 37.80 7.56 64.11 38.22 2 0 3.82-999 ?-999 ?-999 ? O2 EDO E 121 mGLN~E 95 10.50 63.24 38.84 10.04 62.62 38.20 12.84 63.73 39.42 13.48 64.25 40.35 11.63 62.84 39.70 12.05 61.39 39.44 2 0 7.52-999 ?-999 ?-999 ? O2 EDO E 121 mTYR~E 96 13.17 63.90 38.14 12.57 63.42 37.50 14.23 66.14 38.25 15.17 66.67 38.83 14.32 64.71 37.74 14.44 64.72 36.19 3 0 -6.44-999 ?-999 ?-999 ? O2 EDO E 122s mGLU~E 97 13.09 66.78 37.99 12.38 66.23 37.54 12.97 68.34 39.85 13.59 69.27 40.37 12.92 68.18 38.34 11.62 68.73 37.74 2 0 3.69-999 ?-999 ?-999 ? O2 EDO E 122s mSER~E 98 12.32 67.44 40.57 11.84 66.75 40.03 13.79 67.44 42.59 14.25 68.30 43.36 12.35 67.52 42.04 11.49 66.40 42.64 2 0 6.35-999 ?-999 ?-999 ? O2 EDO E 122 mILE~E 99 14.49 66.38 42.20 14.00 65.77 41.57 16.82 67.21 42.15 17.64 67.74 42.91 15.86 66.16 42.66 16.35 64.73 42.32 3 0 7.18-999 ?-999 ?-999 ? O2 EDO E 122 mASN~E 100 16.72 67.55 40.86 16.03 67.04 40.35 17.37 69.97 40.94 18.33 70.72 41.13 17.58 68.60 40.30 17.44 68.69 38.78 2 0 -4.53-999 ?-999 ?-999 ? O2 EDO E 122s mASN~E 101 16.12 70.33 41.24 15.41 69.69 40.95 16.61 71.61 43.25 17.19 72.64 43.63 15.85 71.58 41.92 14.35 71.77 42.16 2 0 -4.49-999 ?-999 ?-999 ? O2 EDO E 122s mASP~E 102 16.62 70.49 43.97 16.12 69.72 43.57 18.83 70.53 45.08 19.52 71.21 45.85 17.32 70.44 45.26 16.96 69.16 46.03 2 0 8.09-999 ?-999 ?-999 ? O2 EDO E 122 mSER~E 103 19.33 69.89 44.05 18.66 69.43 43.48 21.25 71.29 43.45 22.22 71.79 43.99 20.79 69.89 43.82 21.12 68.92 42.69 2 0 8.62-999 ?-999 ?-999 ? O2 EDO E 122 mTHR~E 104 20.55 71.94 42.52 19.75 71.43 42.19 20.72 74.34 43.11 21.48 75.32 43.13 20.92 73.27 42.04 20.16 73.66 40.74 2 0 7.73-999 ?-999 ?-999 ? O2 EDO E 122 mGLU~E 105 19.74 74.17 43.99 19.10 73.43 43.77 20.99 75.08 45.94 21.43 76.13 46.40 19.65 75.03 45.20 18.58 74.54 46.17 2 0 9.78-999 ?-999 ?-999 ? O2 EDO E 122 mILE~E 106 21.59 73.91 46.12 21.09 73.11 45.79 23.97 74.55 45.99 24.75 75.28 46.61 22.88 73.83 46.77 23.24 72.36 47.11 3 0 12.43-999 ?-999 ?-999 ? O2 EDO E 122 mASN~E 107 24.01 74.46 44.65 23.37 73.80 44.25 24.85 76.78 44.27 25.84 77.46 44.53 24.97 75.30 43.89 24.76 75.26 42.38 2 0 12.53-999 ?-999 ?-999 ? O2 EDO E 122 mLYS~E 108 23.61 77.25 44.30 22.90 76.55 44.18 23.77 79.12 45.84 24.41 80.17 45.97 23.32 78.66 44.48 21.83 78.94 44.23 2 0 13.20-999 ?-999 ?-999 ? O2 EDO E 122 mLEU~E 109 23.41 78.36 46.87 22.87 77.55 46.62 25.32 78.72 48.39 25.89 79.65 48.98 23.79 78.73 48.23 23.14 77.75 49.21 3 0 15.79-999 ?-999 ?-999 ? O2 EDO E 122 mLEU~E 110 26.00 77.72 47.81 25.41 77.05 47.36 28.14 78.83 47.20 29.08 79.46 47.76 27.48 77.63 47.87 28.00 76.32 47.24 3 0 17.45-999 ?-999 ?-999 ? O2 EDO E 122 mILE~E 111 27.67 79.16 46.01 26.92 78.59 45.68 28.05 81.58 46.06 28.96 82.40 46.10 28.23 80.28 45.28 27.66 80.35 43.89 3 0 17.85-999 ?-999 ?-999 ? O2 EDO E 122 mSER~E 112 26.88 81.76 46.66 26.21 81.04 46.49 27.61 83.03 48.68 28.05 84.13 49.06 26.65 82.96 47.50 25.20 82.99 47.98 2 0 19.37-999 ?-999 ?-999 ? O2 EDO E 122 mILE~E 113 27.93 81.88 49.28 27.48 81.07 48.90 30.30 82.20 49.90 30.98 83.06 50.46 28.90 81.87 50.40 28.91 80.54 51.14 3 0 21.77-999 ?-999 ?-999 ? O2 EDO E 122 mILE~E 114 30.69 81.56 48.82 29.97 81.00 48.40 32.33 83.07 47.76 33.39 83.65 48.04 32.04 81.67 48.29 32.27 80.63 47.17 3 0 22.74-999 ?-999 ?-999 ? O2 EDO E 122 mLYS~E 115 31.37 83.62 47.02 30.48 83.17 47.11 30.99 86.08 46.61 31.25 87.12 46.00 31.62 84.79 46.16 31.15 84.49 44.72 2 0 23.12-999 ?-999 ?-999 ? C1 EDO E 122 mTHR~E 116 30.16 86.06 47.65 29.97 85.16 48.04 29.89 87.51 49.64 29.69 88.61 50.16 29.58 87.31 48.15 28.04 87.42 47.89 2 0 24.20-999 ?-999 ?-999 ? C1 EDO E 122