HEADER UNKNOWN FUNCTION 26-FEB-09 3GF6 COMPND UNCHARACTERIZED BACTERIAL LIPOPROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 GENE: BT_1233, NP_810146.1; 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 80 8 HET MSE A 105 8 HET MSE A 150 18 HET MSE A 175 8 HET MSE A 180 13 HET MSE B 80 8 HET MSE B 105 8 HET MSE B 150 13 HET MSE B 175 8 HET MSE B 180 8 HET EDO A 2 4 HET EDO A 3 4 HET EDO A 4 4 HET EDO A 6 4 HET EDO A 7 4 HET EDO B 1 4 HET EDO B 5 4 HET EDO B 8 4 SITE 1 AC1 7 ARG A 137 TYR A 234 HOH A 274 HOH A 658 SITE 1 AC2 7 PRO A 171 GLU A 172 SER A 204 HOH A 331 SITE 1 AC3 6 THR A 73 LEU A 74 HOH A 433 HOH A 636 SITE 1 AC4 5 VAL A 61 ARG A 226 ARG A 228 HOH A 442 SITE 1 AC5 7 LEU A 136 THR A 197 TYR A 198 ASP A 199 SITE 1 AC6 7 PHE A 162 PRO A 164 HOH B 16 ASP B 32 SITE 1 AC7 4 LEU B 136 TYR B 198 ASP B 199 TYR B 234 SITE 1 AC8 5 ARG B 137 TYR B 234 HOH B 323 HOH B 446 mASP.A 24 58.59 64.45 5.87 58.31 64.75 4.95 57.81 63.42 8.05 58.02 62.69 9.01 59.00 64.01 7.24 59.66 65.18 7.99 2 0 14.18-999 ?-999 ?-999 ? O2 EDO A 4 mALA.A 25 56.58 63.73 7.66 56.53 64.23 6.80 55.18 61.84 8.56 55.46 61.09 7.60 55.40 63.35 8.46 54.12 64.05 7.92 2 0 13.83-999 ?-999 ?-999 ? O2 EDO A 4 mILE.A 26 54.68 61.39 9.71 54.65 62.06 10.44 52.80 59.99 9.35 51.93 60.63 9.94 54.23 60.00 9.84 54.29 59.54 11.29 3 0 17.14-999 ?-999 ?-999 ? O2 EDO A 4 mTYR.A 27 52.56 59.33 8.23 53.28 58.68 7.98 50.91 58.20 6.95 51.71 57.49 6.37 51.36 59.55 7.43 51.67 60.47 6.26 3 0 17.67-999 ?-999 ?-999 ? O2 EDO A 4 mTYR.A 28 49.64 57.87 7.24 49.10 58.63 7.58 47.83 56.48 6.14 46.75 56.07 6.58 49.09 56.54 7.06 48.71 56.00 8.42 3 0 20.71-999 ?-999 ?-999 ? C1 EDO A 3 mPRO.A 29 47.97 56.88 4.86 48.90 57.15 4.59 46.35 55.51 3.52 47.16 54.61 3.28 46.82 56.90 3.96 47.33 57.69 2.74 3 0 21.15-999 ?-999 ?-999 ? C1 EDO A 4 mVAL.A 30 45.04 55.38 3.36 44.51 56.16 3.69 43.46 54.73 1.75 42.62 55.57 2.09 44.44 54.20 2.75 43.76 53.31 3.77 3 0 20.04-999 ?-999 ?-999 ? C2 EDO A 3 mGLY.A 31 43.57 54.22 0.52 44.28 53.52 0.42 41.52 53.74 -0.80 40.79 53.40 0.14 42.74 54.63 -0.57-999.99-999.99-999.99 1 0 22.41-999 ?-999 ?-999 ? C2 EDO A 3 mASP.A 32 41.31 53.35 -2.06 42.00 53.66 -2.72 40.45 51.06 -2.13 40.74 50.27 -3.02 40.15 52.53 -2.42 39.74 52.77 -3.87 2 0 20.67-999 ?-999 ?-999 ? O1 EDO A 7 mVAL.A 33 40.40 50.72 -0.86 40.05 51.43 -0.24 39.58 48.67 0.10 38.71 49.25 0.74 40.81 49.42 -0.40 41.85 49.52 0.73 3 0 18.83-999 ?-999 ?-999 ? C2 EDO A 3 mASP^A 34 39.52 47.40 -0.22 40.27 47.09 -0.81 39.03 45.17 0.64 39.22 44.28 -0.22 38.45 46.53 0.24 37.40 46.35 -0.86 2 0 15.66-999 ?-999 ?-999 ? C1 EDO A 7 mILE^A 35 39.32 45.04 1.93 39.17 45.88 2.46 38.79 43.21 3.45 38.23 43.90 4.33 39.82 43.80 2.51 41.12 44.00 3.33 3 0 13.66-999 ?-999 ?-999 ? C2 EDO A 3 mGLU^A 36 38.51 41.92 3.26 38.95 41.53 2.45 38.24 39.82 4.43 38.51 39.09 3.48 37.63 41.18 4.17 36.23 40.99 3.58 2 0 12.37-999 ?-999 ?-999 ? C2 EDO A 3 mARG.A 37 38.48 39.51 5.70 38.25 40.23 6.35 38.07 37.54 7.03 37.14 38.17 7.59 39.04 38.24 6.09 40.37 38.40 6.81 2 0 9.39-999 ?-999 ?-999 ? C2 EDO A 3 mGLY.A 38 38.32 36.26 7.23 39.05 35.90 6.64 36.92 34.27 7.56 36.87 34.19 6.33 37.59 35.46 8.23-999.99-999.99-999.99 1 0 9.11-999 ?-999 ?-999 ? O2 EDO A 3 mGLY.A 39 36.39 33.37 8.37 36.65 33.46 9.33 34.19 32.95 7.37 33.93 34.14 7.57 35.49 32.33 7.86-999.99-999.99-999.99 1 0 11.61-999 ?-999 ?-999 ? O2 EDO A 3 mPRO.A 40 33.33 32.14 6.75 33.61 31.18 6.71 31.08 33.11 7.26 31.24 32.79 8.44 32.10 32.67 6.18 31.55 31.48 5.37 3 0 10.65-999 ?-999 ?-999 ? O2 EDO A 7 mALA.A 41 30.06 33.84 6.82 30.08 34.03 5.84 28.54 33.18 8.60 28.25 32.09 8.10 29.00 34.31 7.71 27.81 34.87 6.90 2 0 7.16-999 ?-999 ?-999 ? O2 EDO A 7 mLEU.A 42 28.47 33.45 9.91 28.76 34.38 10.14 26.50 32.29 10.85 25.77 33.25 11.02 28.00 32.47 10.90 28.36 32.90 12.32 3 0 8.55-999 ?-999 ?-999 ? O2 EDO A 7 mGLU.A 43 26.06 31.05 10.68 26.77 30.38 10.44 24.43 30.38 12.26 24.74 29.26 12.72 24.64 30.72 10.82 24.22 29.54 9.93 2 0 9.55-999 ?-999 ?-999 ? O2 EDO A 7 mVAL.A 44 23.93 31.38 12.98 23.57 32.14 12.44 23.04 30.23 14.89 21.86 30.12 14.52 23.91 31.37 14.41 23.39 32.73 14.94 3 0 10.49-999 ?-999 ?-999 ? O2 EDO A 7 mGLY.A 45 23.64 29.33 15.66 24.61 29.49 15.82 22.81 28.27 17.73 23.36 29.15 18.41 22.91 28.22 16.23-999.99-999.99-999.99 1 0 14.19-999 ?-999 ?-999 ? O2 EDO A 7 mGLU.A 46 22.15 27.25 18.26 21.94 26.52 17.60 22.94 27.33 20.62 22.80 27.89 21.70 21.76 27.21 19.66 20.95 25.94 19.94 2 0 17.23-999 ?-999 ?-999 ? O2 EDO A 7 mGLU.A 47 24.11 26.86 20.19 24.10 26.54 19.25 26.22 28.02 20.88 27.20 28.13 21.61 25.29 26.81 21.03 26.08 25.55 20.69 2 0 18.20-999 ?-999 ?-999 ? O2 EDO A 7 mASP.A 48 25.95 28.89 19.91 25.20 28.63 19.31 26.23 31.08 20.86 25.11 30.91 21.35 26.73 30.13 19.78 26.59 30.68 18.37 2 0 15.13-999 ?-999 ?-999 ? O2 EDO A 7 mVAL^A 49 27.06 32.02 21.28 27.94 32.04 20.81 26.93 34.37 21.91 28.06 34.73 21.49 26.68 32.94 22.36 27.48 32.65 23.66 3 0 15.70-999 ?-999 ?-999 ? O2 EDO A 7 mLEU^A 50 25.89 35.19 21.99 25.02 34.75 22.24 26.69 37.24 22.94 26.14 37.18 24.03 26.02 36.62 21.74 24.66 37.30 21.51 3 0 13.75-999 ?-999 ?-999 ? O2 EDO A 7 mVAL^A 51 27.87 37.83 22.76 28.19 37.85 21.81 28.61 39.92 23.87 28.89 40.55 24.88 28.60 38.40 23.89 30.03 37.83 24.04 3 0 15.90-999 ?-999 ?-999 ? C1 EDO A 7 mALA^A 52 28.31 40.50 22.74 28.21 39.87 21.97 27.22 42.28 21.47 27.25 41.62 20.40 28.15 41.96 22.66 29.51 42.70 22.53 2 0 14.20-999 ?-999 ?-999 ? C1 EDO A 7 mARG^A 53 26.39 43.28 21.70 26.45 43.63 22.64 25.12 45.24 21.05 24.72 45.54 22.20 25.48 43.82 20.69 24.21 42.96 20.58 2 0 12.22-999 ?-999 ?-999 ? C1 EDO A 7 mSER^A 54 25.30 46.12 20.06 25.79 45.74 19.28 24.06 47.83 18.86 24.33 47.28 17.78 24.83 47.49 20.13 26.00 48.45 20.31 2 0 12.12-999 ?-999 ?-999 ? O1 EDO A 2 mPHE^A 55 23.11 48.75 18.98 23.04 49.14 19.90 21.68 50.53 18.17 22.05 51.21 19.14 22.27 49.15 17.88 21.18 48.10 17.61 3 0 9.69-999 ?-999 ?-999 ? O1 EDO A 2 mASN.A 56 20.76 50.96 17.31 20.49 50.28 16.62 18.72 52.31 17.10 18.24 51.48 16.34 20.22 52.31 17.40 20.90 53.23 16.40 2 0 10.61-999 ?-999 ?-999 ? O1 EDO A 2 mGLU.A 57 18.02 53.28 17.69 18.56 53.84 18.32 16.36 54.75 16.61 15.27 54.96 16.10 16.60 53.51 17.44 15.83 53.61 18.76 2 0 12.05-999 ?-999 ?-999 ? O1 EDO A 2 mGLU.A 58 17.36 55.59 16.50 18.17 55.34 17.04 18.69 57.16 15.22 19.71 56.66 15.76 17.29 56.77 15.66 16.65 57.92 16.43 2 0 11.80-999 ?-999 ?-999 ? O2 EDO A 6 mASP.A 59 18.74 58.02 14.21 17.85 58.26 13.82 20.61 59.46 14.82 19.89 60.11 15.60 20.02 58.55 13.75 19.87 59.45 12.52 2 0 8.27-999 ?-999 ?-999 ? O2 EDO A 6 mTYR^A 60 21.92 59.62 14.81 22.40 58.98 14.21 23.72 61.33 14.92 24.23 60.76 13.95 22.54 60.70 15.63 22.90 60.18 17.02 3 0 7.54-999 ?-999 ?-999 ? O2 EDO A 6 mVAL^A 61 24.13 62.51 15.37 23.66 62.86 16.18 26.31 63.61 15.65 26.06 64.37 16.59 25.21 63.19 14.68 24.67 64.39 13.92 3 0 -5.92-999 ?-999 ?-999 ? O2 EDO A 6s mLEU^A 62 27.53 63.09 15.44 27.56 62.32 14.81 29.05 64.99 15.45 29.07 65.04 14.21 28.70 63.64 16.12 29.87 62.65 16.01 3 0 8.51-999 ?-999 ?-999 ? C2 EDO A 6 mASP^A 63 29.33 66.06 16.23 29.37 65.84 17.20 30.65 68.05 16.58 30.37 68.40 17.72 29.57 67.41 15.67 28.25 68.20 15.73 2 0 8.54-999 ?-999 ?-999 ? C2 EDO A 6 mTHR^A 64 31.88 68.12 16.07 31.89 67.99 15.08 34.05 69.22 16.01 34.23 68.92 14.85 33.09 68.38 16.86 33.80 67.04 17.25 2 0 11.99-999 ?-999 ?-999 ? C2 EDO A 6 mILE^A 65 34.65 70.24 16.59 34.34 70.43 17.52 37.00 70.22 15.97 37.45 69.87 17.07 35.69 71.01 15.92 35.87 72.38 16.59 3 0 14.27-999 ?-999 ?-999 ? C2 EDO A 6 mALA^A 66 37.56 69.91 14.80 37.00 70.12 14.01 39.93 70.41 14.56 39.82 71.33 13.73 38.87 69.31 14.69 38.93 68.35 13.52 2 0 15.47-999 ?-999 ?-999 ? O1 EDO A 4 mGLN.A 67 40.93 70.33 15.44 40.79 69.62 16.13 43.18 70.56 16.33 42.89 69.81 17.27 42.09 71.15 15.44 41.76 72.59 15.91 2 0 12.56-999 ?-999 ?-999 ? O1 EDO A 4 mTYR.A 68 44.43 70.92 16.05 44.54 71.50 15.25 45.81 71.50 17.98 46.07 72.67 17.70 45.54 70.49 16.87 46.81 70.35 16.01 3 0 11.92-999 ?-999 ?-999 ? O1 EDO A 4 mPRO.A 69 45.79 71.04 19.25 45.47 70.11 19.41 47.73 72.23 20.12 48.47 71.40 19.58 46.24 71.96 20.27 45.94 71.25 21.58 3 0 13.59-999 ?-999 ?-999 ? O1 EDO A 4 mASN.A 70 48.10 73.44 20.49 47.31 74.02 20.69 50.21 74.09 19.29 51.40 74.43 19.33 49.48 73.88 20.60 50.27 72.91 21.52 2 0 12.56-999 ?-999 ?-999 ? O1 EDO A 4 mASP.A 71 49.52 73.93 18.16 48.56 73.68 18.30 49.10 74.68 15.85 48.18 74.00 15.42 50.14 74.09 16.83 50.66 72.75 16.33 2 0 8.91-999 ?-999 ?-999 ? O1 EDO A 4 mPRO.A 72 49.27 75.93 15.52 50.08 76.37 15.91 48.62 76.48 13.13 47.99 77.20 12.35 48.33 76.59 14.63 48.39 78.04 15.07 3 0 6.45-999 ?-999 ?-999 ? O1 EDO A 4 mTHR.A 73 49.49 75.56 12.73 49.87 75.01 13.48 48.61 75.00 10.55 47.80 74.17 10.99 49.87 75.36 11.33 50.90 74.22 11.23 2 0 -3.53-999 ?-999 ?-999 ? O1 EDO A 4s mLEU.A 74 48.47 75.63 9.39 49.22 76.24 9.16 47.45 74.19 7.70 48.56 73.81 7.28 47.31 75.44 8.55 47.14 76.63 7.60 3 0 -3.81-999 ?-999 ?-999 ? O1 EDO A 4s mGLY.A 75 46.31 73.60 7.42 45.60 73.77 8.09 45.94 71.27 6.38 45.76 70.58 5.37 46.15 72.77 6.22-999.99-999.99-999.99 1 0 6.88-999 ?-999 ?-999 ? O1 EDO A 4 mLYS^A 76 46.00 70.74 7.59 46.14 71.41 8.32 45.23 68.95 9.14 45.60 69.51 10.17 45.88 69.30 7.80 47.28 68.69 7.73 2 0 9.48-999 ?-999 ?-999 ? O1 EDO A 4 mLEU^A 77 44.28 68.04 9.09 44.04 67.76 8.16 43.52 65.97 10.20 42.70 65.45 9.43 43.64 67.49 10.30 42.27 68.13 10.49 3 0 12.27-999 ?-999 ?-999 ? O1 EDO A 4 mTHR^A 78 44.31 65.28 11.01 44.89 65.86 11.58 43.60 63.38 12.33 43.99 63.81 13.44 44.32 63.80 11.05 45.72 63.26 11.01 2 0 15.25-999 ?-999 ?-999 ? O1 EDO A 4 mPHE^A 79 42.55 62.57 12.20 42.34 62.29 11.27 41.11 60.84 13.18 40.99 60.36 12.03 41.78 62.14 13.38 40.76 63.22 13.83 3 0 18.31-999 ?-999 ?-999 ? O1 EDO A 4 mMETA 80 40.72 60.21 14.30 40.93 60.66 15.16 38.72 59.01 15.01 38.52 59.88 15.86 40.03 58.97 14.21 40.93 57.79 14.64 2 0 17.92-999 ?-999 ?-999 ? C2 EDO A 6 mILE^A 81 37.85 58.06 14.66 38.19 57.43 13.96 36.43 56.66 15.99 36.71 55.56 15.44 36.53 57.99 15.26 35.39 58.06 14.20 3 0 15.76-999 ?-999 ?-999 ? C2 EDO A 6 mASP^A 82 36.03 56.73 17.26 36.03 57.66 17.64 34.17 55.29 17.65 33.31 56.13 17.94 35.63 55.53 18.01 35.74 55.72 19.54 2 0 17.68-999 ?-999 ?-999 ? C2 EDO A 6 mLEU.A 83 33.88 54.16 17.02 34.65 53.52 16.97 31.67 53.22 17.53 32.02 52.18 18.08 32.54 53.89 16.48 32.63 53.01 15.24 3 0 15.25-999 ?-999 ?-999 ? O1 EDO A 7 mLYS.A 84 30.52 53.84 17.80 30.33 54.63 17.22 28.18 53.46 18.40 27.86 54.26 17.53 29.64 53.37 18.86 29.83 54.22 20.13 2 0 15.22-999 ?-999 ?-999 ? O1 EDO A 7 mASN.A 85 27.32 52.65 19.04 27.76 52.01 19.67 25.21 52.92 20.21 25.73 52.41 21.21 25.87 52.70 18.85 25.34 51.43 18.17 2 0 13.15-999 ?-999 ?-999 ? O1 EDO A 2 mGLN.A 86 24.08 53.65 20.24 23.64 53.77 19.35 22.90 53.17 22.42 22.85 53.39 23.64 23.58 54.20 21.51 22.66 55.39 21.30 2 0 15.37-999 ?-999 ?-999 ? O1 EDO A 2 mGLN^A 87 22.30 52.13 21.86 22.38 52.12 20.86 22.45 49.86 22.81 23.13 49.42 21.86 21.60 51.08 22.65 20.29 50.65 21.96 2 0 14.70-999 ?-999 ?-999 ? O1 EDO A 2 mLYS^A 88 22.38 49.26 24.01 21.84 49.76 24.68 21.92 46.97 24.41 20.89 47.24 25.03 23.04 47.98 24.30 23.77 48.01 25.65 2 0 15.73-999 ?-999 ?-999 ? O1 EDO A 2 mASP.A 89 22.15 45.79 23.84 22.93 45.77 23.22 21.36 44.41 25.65 22.43 44.26 26.21 21.28 44.66 24.14 21.73 43.44 23.32 2 0 15.29-999 ?-999 ?-999 ? O1 EDO A 2 mGLN.A 90 20.20 44.37 26.31 19.38 44.39 25.74 20.64 42.97 28.33 20.81 42.82 29.56 20.18 44.31 27.77 18.82 44.71 28.31 2 0 18.93-999 ?-999 ?-999 ? O1 EDO A 2 mASN.A 91 20.87 41.99 27.48 20.71 42.22 26.52 22.86 40.45 27.85 23.36 39.32 28.11 21.34 40.68 27.95 20.62 39.60 27.18 2 0 19.56-999 ?-999 ?-999 ? O2 EDO A 2 mVAL.A 92 23.61 41.47 27.45 23.08 42.30 27.22 25.73 42.37 28.31 25.14 43.37 28.73 25.06 41.38 27.35 25.56 41.67 25.92 3 0 18.76-999 ?-999 ?-999 ? C1 EDO A 7 mALA.A 93 27.00 42.10 28.62 27.35 41.23 28.24 28.00 44.35 28.75 28.07 44.42 27.54 27.81 42.99 29.44 29.20 42.38 29.69 2 0 20.92-999 ?-999 ?-999 ? C1 EDO A 7 mASP.A 94 28.13 45.40 29.55 27.91 45.24 30.51 29.86 46.54 28.23 30.74 45.77 28.60 28.58 46.69 29.01 28.85 47.68 30.13 2 0 21.08-999 ?-999 ?-999 ? C1 EDO A 7 mPHE.A 95 29.97 47.29 27.14 29.15 47.83 26.92 31.40 48.65 25.72 30.45 49.44 25.64 31.20 47.29 26.34 31.26 46.14 25.32 3 0 19.21-999 ?-999 ?-999 ? C1 EDO A 7 mASN.A 96 32.60 48.92 25.23 33.23 48.14 25.24 32.27 50.65 23.46 32.32 51.80 23.10 32.95 50.25 24.73 34.45 50.39 24.52 2 0 19.36-999 ?-999 ?-999 ? O1 EDO A 7 mGLY.A 97 31.63 49.72 22.76 31.70 48.79 23.12 29.51 50.64 21.83 28.77 50.87 20.88 30.88 50.05 21.58-999.99-999.99-999.99 1 0 15.87-999 ?-999 ?-999 ? O1 EDO A 7 mVAL.A 98 29.16 50.86 23.09 29.84 50.55 23.76 28.11 52.93 23.81 28.91 53.27 24.69 27.89 51.48 23.47 27.24 50.76 24.66 3 0 17.23-999 ?-999 ?-999 ? O1 EDO A 2 mGLY.A 99 27.41 53.79 23.09 26.87 53.37 22.37 27.33 56.01 22.07 26.77 55.53 21.09 27.44 55.22 23.36-999.99-999.99-999.99 1 0 17.48-999 ?-999 ?-999 ? O2 EDO A 6 mLYS.A 100 27.83 57.25 22.08 28.10 57.56 22.99 29.42 58.04 20.41 30.34 58.17 21.22 27.95 58.06 20.87 27.49 59.52 21.05 2 0 14.16-999 ?-999 ?-999 ? O2 EDO A 6 mSER.A 101 29.60 57.86 19.11 28.75 57.64 18.62 31.58 59.30 18.80 30.91 60.31 19.04 30.90 57.97 18.44 30.71 57.85 16.92 2 0 13.70-999 ?-999 ?-999 ? O2 EDO A 6 mLYS^A 102 32.90 59.28 18.87 33.32 58.40 18.66 34.94 60.53 18.36 35.42 59.53 17.84 33.65 60.45 19.21 33.98 60.45 20.69 2 0 14.74-999 ?-999 ?-999 ? C2 EDO A 6 mLEU^A 103 35.46 61.73 18.27 34.99 62.38 18.86 37.79 62.45 18.28 37.69 63.26 19.23 36.59 62.08 17.42 36.18 63.29 16.58 3 0 15.29-999 ?-999 ?-999 ? C2 EDO A 6 mTHR^A 104 38.95 61.94 17.90 38.88 61.40 17.06 41.25 62.54 17.63 41.46 61.83 16.67 40.19 62.14 18.63 40.65 60.81 19.32 2 0 18.88-999 ?-999 ?-999 ? C2 EDO A 6 mMETA 105 41.94 63.66 17.88 41.61 64.20 18.66 44.29 63.11 17.18 44.56 62.54 18.24 43.08 64.04 17.05 43.55 65.43 17.42 2 0 17.55-999 ?-999 ?-999 ? O1 EDO A 4 mSER^A 106 45.04 63.02 16.08 44.64 63.44 15.26 47.30 63.13 16.93 47.00 64.24 17.42 46.33 62.35 16.09 46.89 62.18 14.68 2 0 17.42-999 ?-999 ?-999 ? O1 EDO A 4 mLEU^A 107 48.49 62.56 17.12 48.65 61.74 16.58 49.95 64.54 17.65 50.26 65.40 18.50 49.46 63.15 18.07 50.65 62.24 18.25 3 0 17.24-999 ?-999 ?-999 ? O1 EDO A 4 mGLY^A 108 50.02 64.79 16.35 49.87 63.99 15.76 50.16 66.31 14.37 49.83 65.36 13.65 50.28 66.15 15.87-999.99-999.99-999.99 1 0 13.50-999 ?-999 ?-999 ? O1 EDO A 4 mTYR^A 109 50.47 67.51 13.90 50.79 68.18 14.57 51.20 66.90 11.67 50.78 66.49 10.58 50.35 67.83 12.52 50.75 69.30 12.31 3 0 10.46-999 ?-999 ?-999 ? O1 EDO A 4 mLYS^A 110 52.36 66.52 12.20 52.55 66.88 13.12 53.31 64.20 11.99 54.18 63.41 11.57 53.26 65.63 11.45 54.65 66.26 11.40 2 0 11.85-999 ?-999 ?-999 ? O2 EDO A 4 mASP^A 111 52.37 63.85 12.88 51.71 64.57 13.07 50.95 61.92 13.47 50.08 62.33 14.25 52.34 62.52 13.49 52.86 62.58 14.93 2 0 15.47-999 ?-999 ?-999 ? O2 EDO A 4 mGLY^A 112 50.76 60.96 12.56 51.56 60.73 12.00 49.22 59.20 13.40 48.18 58.58 13.39 49.49 60.31 12.39-999.99-999.99-999.99 1 0 17.67-999 ?-999 ?-999 ? O1 EDO A 4 mASN^A 113 50.16 58.94 14.31 51.02 59.43 14.17 48.92 58.63 16.44 48.70 59.84 16.45 49.88 58.02 15.40 51.16 57.60 16.11 2 0 20.65-999 ?-999 ?-999 ? O2 EDO A 4 mTYR^A 114 48.34 57.76 17.27 48.59 56.81 17.10 48.02 57.88 19.68 48.82 56.96 19.84 47.42 58.17 18.32 46.03 57.48 18.11 3 0 21.74-999 ?-999 ?-999 ? C2 EDO A 3 mPRO^A 115 47.69 58.70 20.68 47.11 59.47 20.43 47.68 57.04 22.50 46.56 56.62 22.18 48.16 58.42 22.03 47.50 59.53 22.88 3 0 23.21-999 ?-999 ?-999 ? C2 EDO A 3 mSER^A 116 48.51 56.36 23.27 49.37 56.83 23.46 46.83 54.97 24.52 46.03 54.03 24.35 48.18 55.02 23.79 49.30 54.51 24.69 2 0 20.97-999 ?-999 ?-999 ? C2 EDO A 3 mGLU^A 117 46.56 56.00 25.32 47.28 56.69 25.38 44.07 56.20 25.13 42.98 55.88 25.57 45.31 56.10 26.04 45.32 57.28 27.03 2 0 22.84-999 ?-999 ?-999 ? C2 EDO A 3 mSER^A 118 44.22 56.61 23.86 45.16 56.86 23.62 42.92 55.37 22.12 41.93 55.26 21.39 43.11 56.66 22.92 43.28 57.83 21.95 2 0 21.84-999 ?-999 ?-999 ? C2 EDO A 3 mGLN^A 119 43.87 54.44 22.22 44.59 54.65 22.88 42.96 52.15 22.09 43.44 51.26 22.81 43.82 53.20 21.39 45.23 52.69 21.06 2 0 18.01-999 ?-999 ?-999 ? C2 EDO A 3 mVAL^A 120 41.66 52.33 21.94 41.42 52.95 21.18 39.83 50.69 22.01 39.18 51.04 21.06 40.68 51.69 22.80 39.77 52.72 23.47 3 0 17.90-999 ?-999 ?-999 ? C2 EDO A 3 mPRO^A 121 39.85 49.42 22.43 40.42 49.25 23.24 37.56 48.46 22.01 37.14 48.87 23.07 39.09 48.38 21.74 39.63 47.11 22.35 3 0 15.24-999 ?-999 ?-999 ? C2 EDO A 3 mILE^A 122 36.76 48.03 21.04 37.24 47.77 20.20 34.99 46.79 22.15 33.99 46.84 22.86 35.33 47.94 21.21 34.63 47.83 19.81 3 0 16.46-999 ?-999 ?-999 ? O2 EDO A 3 mTYR^A 123 35.81 45.73 22.14 36.57 45.80 21.50 36.90 43.96 23.41 37.83 43.92 22.60 35.58 44.57 23.01 34.73 43.52 22.28 3 0 15.06-999 ?-999 ?-999 ? O2 EDO A 3 mTHR^A 124 36.97 43.44 24.63 36.12 43.55 25.14 37.89 41.33 25.50 36.96 41.03 26.25 38.18 42.78 25.18 38.69 43.53 26.44 2 0 14.28-999 ?-999 ?-999 ? O2 EDO A 3 mSER^A 125 38.65 40.42 24.89 39.28 40.78 24.21 39.34 38.64 26.42 40.39 39.25 26.75 38.55 39.01 25.17 39.08 38.18 24.00 2 0 12.79-999 ?-999 ?-999 ? O2 EDO A 3 mGLN^A 126 38.83 37.62 27.11 37.96 37.29 26.74 39.84 35.56 28.12 40.31 34.92 29.07 39.48 37.05 28.29 38.59 37.27 29.54 2 0 14.98-999 ?-999 ?-999 ? O2 EDO A 3 mASP^A 127 39.64 35.00 26.92 39.29 35.63 26.23 40.55 33.36 25.31 39.87 33.41 24.28 39.92 33.60 26.67 38.64 32.74 26.81 2 0 13.53-999 ?-999 ?-999 ? O2 EDO A 3 mVAL^A 128 41.84 33.01 25.32 42.25 32.90 26.22 41.94 31.73 23.17 42.13 31.79 21.98 42.57 32.79 24.09 44.06 32.46 24.38 3 0 10.64-999 ?-999 ?-999 ? O2 EDO A 3 mTHR^A 129 41.25 30.74 23.73 41.16 30.81 24.72 39.35 30.08 22.23 38.89 29.39 21.33 40.68 29.67 22.91 40.48 28.38 23.74 2 0 11.53-999 ?-999 ?-999 ? O2 EDO A 3 mALA^A 130 38.78 31.22 22.60 39.26 31.74 23.31 37.72 31.91 20.46 38.76 32.41 20.02 37.53 31.64 21.97 36.94 32.87 22.68 2 0 11.36-999 ?-999 ?-999 ? O2 EDO A 3 mLYS^A 131 36.72 31.49 19.68 36.05 30.92 20.15 35.40 32.75 18.12 34.33 32.46 18.70 36.61 31.84 18.26 36.41 30.59 17.40 2 0 9.84-999 ?-999 ?-999 ? O2 EDO A 3 mTYR^A 132 35.54 33.81 17.35 36.39 33.83 16.81 33.98 35.08 15.91 34.69 34.93 14.90 34.54 34.85 17.30 35.13 36.17 17.80 3 0 10.47-999 ?-999 ?-999 ? O2 EDO A 3 mALA^A 133 32.71 35.50 15.86 32.23 35.49 16.74 31.49 37.30 14.85 31.01 37.59 15.94 32.07 35.92 14.62 30.95 34.94 14.20 2 0 10.42-999 ?-999 ?-999 ? O2 EDO A 7 mVAL^A 134 31.55 38.15 13.82 31.95 37.75 13.00 30.03 39.75 12.79 30.23 39.34 11.64 31.07 39.52 13.89 32.25 40.56 13.73 3 0 7.71-999 ?-999 ?-999 ? C1 EDO A 7 mLYS^A 135 28.96 40.44 13.15 28.89 40.60 14.13 27.80 42.40 12.47 27.53 42.77 13.64 27.98 40.94 12.18 26.62 40.22 12.36 2 0 4.20-999 ?-999 ?-999 ? C1 EDO A 7 mLEU^A 136 28.01 43.22 11.45 28.27 42.80 10.59 27.33 45.34 10.43 27.42 44.83 9.30 27.87 44.65 11.65 29.19 45.29 12.11 3 0 -4.40-999 ?-999 ?-999 ? O1 EDO A 7s mARG^A 137 26.72 46.50 10.66 26.53 46.66 11.63 26.82 48.82 10.06 26.57 49.18 11.19 26.38 47.44 9.59 24.89 47.42 9.26 2 0 -4.55-999 ?-999 ?-999 ? O1 EDO A 7s mLEU^A 138 27.51 49.56 9.19 27.73 49.09 8.33 27.34 51.78 8.33 27.76 51.62 7.15 27.91 50.94 9.45 29.45 51.06 9.51 3 0 8.25-999 ?-999 ?-999 ? O1 EDO A 7 mLYS^A 139 26.34 52.61 8.68 26.13 52.63 9.66 25.59 54.83 8.23 25.32 55.04 9.40 25.63 53.42 7.71 24.20 52.88 7.49 2 0 9.14-999 ?-999 ?-999 ? O1 EDO A 2 mGLY^A 140 25.87 55.79 7.36 26.02 55.47 6.43 26.69 58.08 6.82 26.81 57.78 5.66 25.95 57.18 7.78-999.99-999.99-999.99 1 0 8.16-999 ?-999 ?-999 ? O2 EDO A 6 mGLU^A 141 27.16 59.22 7.33 27.02 59.33 8.31 28.84 61.04 7.22 28.57 61.52 8.32 27.83 60.20 6.47 26.82 61.10 5.76 2 0 7.04-999 ?-999 ?-999 ? O2 EDO A 6 mLEU^A 142 30.02 61.18 6.63 30.16 60.57 5.85 30.88 63.40 6.26 30.82 63.35 5.04 31.03 62.13 7.08 32.44 61.55 6.88 3 0 8.01-999 ?-999 ?-999 ? C2 EDO A 6 mLEU^A 143 30.80 64.53 6.95 30.77 64.39 7.94 31.76 66.83 6.95 31.64 67.14 8.16 30.77 65.86 6.32 29.38 66.52 6.45 3 0 7.15-999 ?-999 ?-999 ? C2 EDO A 6 mVAL^A 144 32.67 67.39 6.13 32.80 66.90 5.27 32.50 69.83 6.36 31.52 69.80 5.58 33.39 68.62 6.51 34.67 68.89 5.66 3 0 9.81-999 ?-999 ?-999 ? C1 EDO A 6 mSER^A 145 32.80 70.90 7.09 33.62 70.81 7.66 32.58 73.07 6.06 33.81 73.18 5.99 31.97 72.10 7.03 31.81 72.76 8.41 2 0 9.76-999 ?-999 ?-999 ? C1 EDO A 6 mGLY^A 146 31.73 73.78 5.32 30.77 73.52 5.44 32.96 74.29 3.24 32.81 73.10 2.89 32.19 74.84 4.43-999.99-999.99-999.99 1 0 12.16-999 ?-999 ?-999 ? C1 EDO A 6 mASP^A 147 33.79 75.14 2.63 33.92 75.99 3.12 35.97 74.93 1.30 36.56 74.92 0.23 34.44 74.81 1.33 33.86 75.70 0.23 2 0 14.91-999 ?-999 ?-999 ? C1 EDO A 6 mGLU^A 148 36.60 75.02 2.46 35.99 74.98 3.25 38.81 73.86 2.94 39.98 73.93 3.31 38.05 75.15 2.56 38.37 76.22 3.58 2 0 14.04-999 ?-999 ?-999 ? O1 EDO A 4 mTRP^A 149 38.15 72.72 2.80 37.25 72.85 2.38 38.16 70.31 2.33 37.06 70.45 1.77 38.70 71.41 3.21 38.25 71.08 4.65 3 0 14.35-999 ?-999 ?-999 ? O1 EDO A 4 mMETA 150 38.94 69.25 2.18 39.87 69.36 2.55 38.98 66.81 2.29 39.94 66.90 3.07 38.47 68.03 1.54 38.91 67.96 0.07 2 0 15.98-999 ?-999 ?-999 ? O1 EDO A 6 mILE^A 151 38.32 65.69 2.05 37.55 65.78 1.42 39.87 63.87 1.83 39.69 63.45 0.67 38.69 64.44 2.65 37.50 63.45 2.68 3 0 15.79-999 ?-999 ?-999 ? O1 EDO A 6 mASP^A 152 41.07 63.87 2.42 41.06 64.34 3.30 42.13 61.72 1.82 42.32 61.08 0.80 42.27 63.24 1.84 43.51 63.64 2.67 2 0 17.63-999 ?-999 ?-999 ? C1 EDO A 4 mTYR^A 153 41.81 61.15 2.97 41.83 61.76 3.76 40.47 59.48 4.14 40.38 60.27 5.09 41.47 59.73 3.03 42.72 58.85 3.16 3 0 19.29-999 ?-999 ?-999 ? C2 EDO A 6 mVAL^A 154 39.73 58.39 4.01 39.87 57.92 3.14 38.64 56.42 4.88 38.40 55.93 3.77 38.81 57.92 5.04 37.43 58.64 5.02 3 0 17.08-999 ?-999 ?-999 ? C2 EDO A 6 mTYR^A 155 38.75 55.68 5.97 39.04 56.19 6.78 37.93 53.72 7.26 38.26 54.25 8.32 38.45 54.26 5.94 39.66 53.46 5.51 3 0 17.41-999 ?-999 ?-999 ? O1 EDO A 7 mALA^A 156 37.11 52.65 7.16 36.91 52.41 6.21 37.36 50.63 8.48 37.72 49.97 7.49 36.56 51.91 8.31 35.04 51.62 8.14 2 0 14.29-999 ?-999 ?-999 ? O1 EDO A 7 mGLN^A 157 37.69 50.32 9.72 37.36 50.94 10.43 38.10 48.38 11.24 37.93 48.96 12.31 38.49 49.14 9.99 39.96 49.53 10.07 2 0 14.02-999 ?-999 ?-999 ? C2 EDO A 3 mLEU^A 158 37.95 47.07 11.05 37.96 46.81 10.09 39.05 45.27 12.14 39.42 44.72 11.12 37.78 46.10 12.14 36.59 45.21 11.86 3 0 11.54-999 ?-999 ?-999 ? C2 EDO A 3 mALA^A 159 39.69 45.17 13.31 39.17 45.52 14.08 41.32 44.21 14.88 40.72 44.74 15.81 41.03 44.60 13.44 42.08 45.62 12.95 2 0 8.43-999 ?-999 ?-999 ? C2 EDO A 3 mSER^A 160 42.27 43.30 15.05 42.60 42.89 14.20 43.99 43.81 16.82 44.55 43.55 17.85 42.78 42.95 16.39 43.10 41.46 16.45 2 0 6.93-999 ?-999 ?-999 ? C2 EDO A 3 mLEU^A 161 44.40 44.79 15.99 43.94 44.76 15.10 44.83 47.18 16.00 43.91 47.28 15.18 45.41 45.81 16.31 46.67 45.60 15.47 3 0 9.17-999 ?-999 ?-999 ? C2 EDO A 3 mPHE^A 162 45.38 48.21 16.64 46.06 47.95 17.32 45.92 50.21 15.31 47.13 50.25 15.48 45.01 49.59 16.37 45.05 50.42 17.68 3 0 -12.81-999 ?-999 ?-999 ? C2 EDO A 3s mGLN^A 163 45.31 50.70 14.24 44.32 50.60 14.28 47.27 50.59 12.61 48.30 51.21 12.41 46.00 51.33 13.10 46.30 52.81 13.39 2 0 14.21-999 ?-999 ?-999 ? C2 EDO A 3 mPRO^A 164 47.18 49.25 12.39 46.33 48.79 12.64 48.54 49.10 10.37 47.56 49.29 9.65 48.35 48.59 11.79 47.94 47.11 11.77 3 0 -11.89-999 ?-999 ?-999 ? C1 EDO A 3s mTYR^A 165 49.78 49.32 9.95 50.50 49.03 10.58 51.17 49.34 7.91 52.26 49.16 8.47 50.00 49.95 8.66 50.26 51.44 8.81 3 0 14.23-999 ?-999 ?-999 ? C1 EDO A 3 mPRO^A 166 50.97 49.03 6.63 51.82 48.67 6.23 48.80 48.01 6.14 49.22 46.87 6.30 49.76 49.15 5.82 50.27 49.07 4.38 3 0 14.64-999 ?-999 ?-999 ? C1 EDO A 3 mPRO^A 167 47.50 48.31 6.30 47.23 49.23 6.03 46.51 46.01 6.01 46.36 44.88 6.56 46.60 47.29 6.84 45.24 48.01 6.91 3 0 12.11-999 ?-999 ?-999 ? C2 EDO A 3 mALA^A 168 46.65 46.13 4.69 46.79 47.06 4.37 47.67 43.89 4.19 47.45 42.72 3.90 46.61 44.94 3.84 46.72 45.34 2.35 2 0 12.30-999 ?-999 ?-999 ? C1 EDO A 3 mASN^A 169 48.77 44.30 4.83 48.78 45.28 5.04 49.65 42.63 6.51 50.52 41.86 6.89 49.87 43.40 5.20 51.20 44.16 5.30 2 0 10.80-999 ?-999 ?-999 ? C1 EDO A 3 mPHE^A 170 48.54 42.86 7.21 47.89 43.48 6.77 47.12 41.29 8.49 46.00 41.72 8.21 48.33 42.25 8.52 48.07 43.31 9.59 3 0 7.29-999 ?-999 ?-999 ? C1 EDO A 3 mPRO^A 171 47.33 40.02 8.84 48.29 39.76 8.93 45.30 39.55 10.23 44.15 39.15 10.33 46.18 39.11 9.05 46.82 37.76 9.37 3 0 -4.67-999 ?-999 ?-999 ? C1 EDO A 3s mGLU^A 172 45.83 40.44 11.06 46.79 40.65 10.87 43.97 42.00 11.71 43.08 42.38 12.50 45.06 41.04 12.16 46.02 41.79 13.09 2 0 -4.04-999 ?-999 ?-999 ? C2 EDO A 3s mVAL^A 173 44.04 42.42 10.46 44.86 42.11 9.98 41.91 42.37 9.28 42.15 41.58 8.34 43.00 43.26 9.86 43.59 44.23 8.82 3 0 7.26-999 ?-999 ?-999 ? C2 EDO A 3 mPHE^A 174 40.72 42.49 9.86 40.69 43.21 10.56 38.70 42.27 8.42 38.17 41.59 7.54 39.57 41.63 9.52 38.72 41.31 10.76 3 0 7.96-999 ?-999 ?-999 ? C2 EDO A 3 mMETA 175 38.56 43.60 8.50 39.03 44.02 9.27 38.44 45.70 7.38 38.78 46.39 8.36 37.77 44.36 7.55 36.31 44.58 8.00 2 0 11.70-999 ?-999 ?-999 ? C2 EDO A 3 mCYH^A 176 38.63 46.09 6.14 38.38 45.41 5.45 38.50 47.91 4.57 38.65 47.31 3.51 39.18 47.41 5.84 40.71 47.35 5.64 2 0 13.93-999 ?-999 ?-999 ? C2 EDO A 3 mLYS^A 177 37.75 48.99 4.70 37.73 49.35 5.63 37.31 51.08 3.54 36.91 51.86 4.42 37.02 49.59 3.59 35.51 49.31 3.64 2 0 14.25-999 ?-999 ?-999 ? O1 EDO A 7 mGLY^A 178 38.04 51.46 2.50 38.30 50.72 1.89 37.96 53.50 1.00 37.65 52.85 -0.02 38.42 52.85 2.28-999.99-999.99-999.99 1 0 17.46-999 ?-999 ?-999 ? O1 EDO A 7 mGLY^A 179 37.92 54.81 1.02 38.06 55.20 1.93 36.37 55.19 -0.83 35.35 55.03 -0.12 37.69 55.59 -0.20-999.99-999.99-999.99 1 0 18.93-999 ?-999 ?-999 ? O1 EDO A 6 mMETA 180 36.40 54.95 -2.14 37.31 55.07 -2.52 34.70 53.18 -2.53 33.55 52.81 -2.87 35.23 54.56 -2.94 35.60 54.51 -4.43 2 0 18.92-999 ?-999 ?-999 ? O1 EDO A 7 mLYS^A 181 35.52 52.40 -1.83 36.44 52.76 -1.72 34.25 51.30 0.01 33.54 50.39 0.41 35.04 51.13 -1.29 36.20 50.15 -1.05 2 0 15.92-999 ?-999 ?-999 ? O1 EDO A 7 mLEU^A 182 34.42 52.43 0.69 35.11 53.04 0.30 32.35 53.39 1.52 31.28 53.00 2.01 33.67 52.73 1.89 34.46 53.65 2.83 3 0 14.30-999 ?-999 ?-999 ? O1 EDO A 7 mGLY^A 183 32.42 54.41 0.68 33.35 54.63 0.35 31.32 56.00 -0.92 32.29 55.92 -1.70 31.20 55.11 0.29-999.99-999.99-999.99 1 0 14.85-999 ?-999 ?-999 ? O1 EDO A 6 mTHR^A 184 30.33 56.87 -1.06 29.66 56.85 -0.31 30.54 59.17 -1.79 30.03 59.67 -0.79 30.23 57.74 -2.21 28.84 57.69 -2.86 2 0 13.98-999 ?-999 ?-999 ? O1 EDO A 6 mPHE^A 185 31.40 59.81 -2.57 31.73 59.28 -3.36 31.02 62.15 -3.12 30.62 61.80 -4.23 31.80 61.18 -2.28 33.26 61.39 -2.60 3 0 13.24-999 ?-999 ?-999 ? O1 EDO A 6 mASP^A 186 30.82 63.37 -2.62 31.04 63.47 -1.65 31.46 64.95 -4.35 32.59 64.46 -4.26 30.32 64.44 -3.44 29.73 65.57 -2.60 2 0 12.45-999 ?-999 ?-999 ? O1 EDO A 6 mSER^A 187 31.14 65.90 -5.23 30.20 66.23 -5.15 33.39 66.93 -5.61 34.45 66.77 -6.19 32.09 66.42 -6.21 31.44 67.54 -7.01 2 0 15.65-999 ?-999 ?-999 ? O1 EDO A 6 mPHE^A 188 33.30 67.58 -4.44 32.38 67.61 -4.04 35.10 67.31 -2.73 36.05 67.71 -2.10 34.47 68.18 -3.83 34.11 69.55 -3.24 3 0 15.46-999 ?-999 ?-999 ? O1 EDO A 6 mARG^A 189 34.64 66.09 -2.55 33.97 65.80 -3.24 34.98 66.00 -0.07 35.83 65.86 0.83 35.10 65.26 -1.41 36.54 64.77 -1.65 2 0 14.24-999 ?-999 ?-999 ? O1 EDO A 6 mARG^A 190 33.89 66.74 0.07 33.38 66.87 -0.79 32.65 66.31 2.18 32.52 66.49 3.38 33.49 67.29 1.37 32.69 68.59 1.19 2 0 11.44-999 ?-999 ?-999 ? O1 EDO A 6 mTHR^A 191 32.05 65.33 1.51 32.22 65.34 0.52 31.50 62.94 1.67 31.96 62.74 0.54 31.20 64.34 2.16 29.68 64.62 1.95 2 0 9.15-999 ?-999 ?-999 ? O1 EDO A 6 mCYH^A 192 31.29 61.98 2.56 31.07 62.30 3.48 30.19 59.89 2.89 30.10 59.88 4.14 31.37 60.58 2.22 32.69 59.97 2.68 2 0 10.59-999 ?-999 ?-999 ? O1 EDO A 6 mTHR^A 193 29.32 59.30 2.05 29.61 59.34 1.09 28.27 57.17 2.32 28.60 56.70 1.22 28.08 58.65 2.48 26.90 59.15 1.62 2 0 9.68-999 ?-999 ?-999 ? O1 EDO A 6 mPHE^A 194 28.10 56.42 3.42 27.71 56.91 4.20 27.40 54.10 3.99 26.56 54.53 4.79 28.48 55.00 3.43 29.78 54.79 4.26 3 0 12.51-999 ?-999 ?-999 ? O2 EDO A 6 mASP^A 195 27.42 52.83 3.58 28.12 52.63 2.89 27.16 50.48 3.82 27.01 49.92 2.73 26.51 51.83 4.09 25.14 51.94 3.41 2 0 9.68-999 ?-999 ?-999 ? O1 EDO A 2 mILE^A 196 27.96 50.02 4.78 27.94 50.58 5.61 28.32 47.78 5.64 27.78 48.10 6.73 28.78 48.82 4.63 30.33 49.09 4.76 3 0 7.65-999 ?-999 ?-999 ? O1 EDO A 7 mTHR^A 197 28.52 46.54 5.28 28.86 46.43 4.34 29.43 44.47 6.25 30.23 44.38 5.31 28.25 45.44 6.21 26.99 44.67 5.82 2 0 -4.36-999 ?-999 ?-999 ? O1 EDO A 7s mTYR^A 198 29.53 43.74 7.36 28.85 43.98 8.05 29.91 41.57 8.33 29.18 41.81 9.30 30.54 42.70 7.54 31.79 43.29 8.21 3 0 -4.71-999 ?-999 ?-999 ? C1 EDO A 7s mASP^A 199 30.16 40.35 7.88 30.79 40.34 7.10 30.47 37.95 8.24 30.40 37.24 7.24 29.56 39.16 8.45 28.18 38.98 7.79 2 0 -4.54-999 ?-999 ?-999 ? C1 EDO A 7s mARG^A 200 31.38 37.73 9.19 31.31 38.33 9.99 32.64 36.05 10.38 32.13 36.51 11.41 32.38 36.69 9.03 33.67 37.23 8.39 2 0 8.26-999 ?-999 ?-999 ? C2 EDO A 7 mSER^A 201 33.38 34.94 10.35 33.82 34.76 9.47 34.99 33.63 11.69 35.87 34.06 10.97 33.53 34.08 11.49 32.63 32.85 11.27 2 0 11.05-999 ?-999 ?-999 ? O2 EDO A 7 mASP^A 202 35.19 32.74 12.67 34.37 32.56 13.19 37.59 33.12 13.26 38.75 32.93 12.86 36.48 32.10 12.95 36.94 31.21 11.78 2 0 9.03-999 ?-999 ?-999 ? O2 EDO A 3 mLEU^A 203 37.23 34.19 13.96 36.27 34.23 14.24 38.80 34.99 15.68 38.09 34.56 16.59 38.20 35.22 14.29 37.56 36.58 14.22 3 0 6.32-999 ?-999 ?-999 ? O2 EDO A 3 mSER^A 204 40.10 35.28 15.80 40.52 35.55 14.94 41.38 36.60 17.41 41.92 37.30 16.55 40.84 35.22 17.07 42.01 34.22 17.00 2 0 -4.73-999 ?-999 ?-999 ? O2 EDO A 3s mPHE^A 205 41.21 37.02 18.65 40.64 36.42 19.22 41.91 38.38 20.62 41.07 37.81 21.34 41.82 38.26 19.11 41.07 39.48 18.59 3 0 5.96-999 ?-999 ?-999 ? O2 EDO A 3 mSER^A 206 42.87 39.20 21.06 43.54 39.46 20.37 41.98 40.82 22.62 41.19 40.86 23.55 42.93 39.67 22.44 44.37 40.07 22.84 2 0 9.09-999 ?-999 ?-999 ? O2 EDO A 3 mGLN^A 207 42.10 41.79 21.72 42.80 41.60 21.03 40.82 43.25 20.30 41.57 43.02 19.37 41.30 42.99 21.73 42.12 44.19 22.24 2 0 10.64-999 ?-999 ?-999 ? O2 EDO A 3 mLEU^A 208 39.57 43.70 20.17 39.10 43.81 21.04 38.70 45.53 18.77 38.08 46.15 19.67 38.94 44.01 18.88 37.61 43.26 18.77 3 0 10.67-999 ?-999 ?-999 ? O2 EDO A 3 mTYR^A 209 39.13 46.09 17.64 39.53 45.42 17.01 38.10 47.77 16.19 38.15 47.03 15.21 39.04 47.53 17.36 40.42 48.11 17.05 3 0 12.63-999 ?-999 ?-999 ? C2 EDO A 3 mPHE^A 210 37.27 48.81 16.32 37.33 49.24 17.21 36.34 50.75 15.17 35.92 51.40 16.13 36.35 49.24 15.22 34.97 48.62 15.40 3 0 14.24-999 ?-999 ?-999 ? C1 EDO A 7 mASN^A 211 36.93 51.29 14.10 37.17 50.63 13.38 37.10 53.21 12.56 37.14 52.43 11.60 37.20 52.71 13.98 38.61 53.09 14.47 2 0 16.26-999 ?-999 ?-999 ? O1 EDO A 7 mLEU^A 212 36.95 54.53 12.43 36.59 54.97 13.26 38.59 55.99 11.40 38.85 56.57 12.47 37.26 55.25 11.21 36.20 56.29 10.84 3 0 16.87-999 ?-999 ?-999 ? C2 EDO A 6 mPHE^A 213 39.42 55.96 10.37 39.11 55.35 9.64 40.53 57.74 9.15 40.13 57.34 8.03 40.65 56.74 10.30 41.85 55.78 10.13 3 0 18.78-999 ?-999 ?-999 ? C2 EDO A 6 mILE^A 214 40.75 59.03 9.46 41.12 59.16 10.38 41.66 61.10 8.47 42.35 61.33 9.47 40.49 60.13 8.54 39.19 60.91 8.95 3 0 17.23-999 ?-999 ?-999 ? C2 EDO A 6 mASN^A 215 41.90 61.70 7.30 41.44 61.28 6.51 42.07 63.89 6.30 41.58 63.52 5.26 42.75 62.87 7.22 44.14 62.57 6.66 2 0 16.64-999 ?-999 ?-999 ? O1 EDO A 4 mLEU^A 216 42.00 65.13 6.73 42.29 65.24 7.68 42.69 67.11 5.44 43.58 67.39 6.23 41.53 66.21 5.84 40.49 67.09 6.54 3 0 14.70-999 ?-999 ?-999 ? O1 EDO A 4 mALA^A 217 42.65 67.56 4.19 41.91 67.16 3.65 42.80 69.78 3.30 41.68 69.69 2.81 43.60 68.55 3.65 44.35 67.96 2.42 2 0 12.28-999 ?-999 ?-999 ? C1 EDO A 4 mGLY^A 218 43.34 70.97 3.60 44.28 70.93 3.94 43.46 73.45 3.58 44.69 73.39 3.51 42.60 72.20 3.43-999.99-999.99-999.99 1 0 10.85-999 ?-999 ?-999 ? O1 EDO A 4 mGLN^A 219 42.79 74.57 3.76 41.80 74.45 3.89 43.49 76.55 5.14 44.13 77.59 5.30 43.48 75.87 3.77 42.83 76.84 2.77 2 0 8.69-999 ?-999 ?-999 ? O1 EDO A 4 mLYS^A 220 42.79 75.98 6.12 42.39 75.10 5.88 43.26 75.78 8.56 43.96 74.79 8.32 42.62 76.61 7.42 41.12 76.86 7.67 2 0 8.01-999 ?-999 ?-999 ? O1 EDO A 4 mARG^A 221 43.00 76.17 9.80 42.36 76.94 9.86 42.62 74.58 11.63 43.03 73.64 12.28 43.59 75.54 10.97 43.96 76.64 11.97 2 0 7.55-999 ?-999 ?-999 ? O1 EDO A 4 mGLU^A 222 41.31 74.83 11.50 41.10 75.64 10.94 39.16 73.68 11.21 39.00 74.36 10.20 40.31 73.96 12.14 39.75 74.67 13.35 2 0 11.34-999 ?-999 ?-999 ? O1 EDO A 4 mASN^A 223 38.36 72.68 11.56 38.68 72.12 12.33 36.06 71.86 11.75 36.35 71.02 12.59 37.11 72.47 10.85 37.27 71.56 9.64 2 0 14.48-999 ?-999 ?-999 ? O1 EDO A 4 mARG^A 224 34.81 72.24 11.50 34.71 72.96 10.81 33.36 70.37 11.48 32.84 70.42 10.38 33.71 71.65 12.21 32.53 72.60 12.19 2 0 11.54-999 ?-999 ?-999 ? C2 EDO A 6 mVAL^A 225 33.63 69.23 12.10 33.98 69.34 13.03 32.12 67.29 11.97 31.86 67.22 13.20 33.42 67.94 11.46 34.60 66.97 11.74 3 0 9.71-999 ?-999 ?-999 ? C2 EDO A 6 mARG^A 226 31.31 66.80 11.05 31.61 66.96 10.10 30.11 64.67 10.93 30.61 64.40 9.83 30.08 66.09 11.42 28.85 66.84 10.89 2 0 -6.26-999 ?-999 ?-999 ? C2 EDO A 6s mLEU^A 227 29.65 63.73 11.76 29.39 64.07 12.67 28.16 61.91 11.79 27.89 61.76 13.00 29.55 62.35 11.38 30.62 61.46 12.03 3 0 6.69-999 ?-999 ?-999 ? C2 EDO A 6 mARG^A 228 27.29 61.69 10.80 27.62 62.00 9.91 26.10 59.54 11.09 26.68 58.94 10.19 25.98 61.05 11.06 24.94 61.48 10.04 2 0 -4.90-999 ?-999 ?-999 ? O2 EDO A 6s mILE^A 229 25.59 58.92 12.16 25.29 59.54 12.89 23.98 57.20 12.15 23.18 57.67 13.00 25.49 57.47 12.25 26.04 56.92 13.57 3 0 8.15-999 ?-999 ?-999 ? O2 EDO A 6 mASP^A 230 23.61 56.51 11.07 24.37 56.21 10.49 21.73 55.12 11.72 22.49 54.24 12.17 22.20 56.23 10.79 21.97 55.83 9.33 2 0 8.69-999 ?-999 ?-999 ? O2 EDO A 6 mLYS^A 231 20.43 55.14 11.94 19.94 55.83 11.41 19.96 52.74 12.53 19.86 51.91 13.40 19.78 54.22 12.89 18.30 54.58 13.04 2 0 9.21-999 ?-999 ?-999 ? O1 EDO A 2 mGLU^A 232 20.22 52.43 11.26 20.25 53.21 10.64 21.78 50.48 11.29 21.98 49.28 11.23 20.44 51.06 10.81 20.42 50.97 9.28 2 0 5.45-999 ?-999 ?-999 ? O1 EDO A 2 mSER^A 233 22.71 51.31 11.77 22.43 52.27 11.81 23.86 49.96 13.42 23.07 50.25 14.31 24.01 50.84 12.18 24.96 51.99 12.45 2 0 6.84-999 ?-999 ?-999 ? O1 EDO A 2 mTYR^A 234 24.61 48.86 13.44 25.15 48.74 12.60 25.93 47.13 14.57 26.62 47.02 13.55 24.65 47.94 14.57 23.45 46.97 14.56 3 0 7.29-999 ?-999 ?-999 ? O1 EDO A 2s mPHE^A 235 26.20 46.52 15.71 25.52 46.66 16.43 27.03 44.54 16.77 26.47 44.74 17.83 27.39 45.71 15.89 28.47 46.55 16.58 3 0 8.16-999 ?-999 ?-999 ? O1 EDO A 7 mGLU^A 236 27.39 43.32 16.34 27.83 43.33 15.44 28.43 41.25 17.11 29.11 41.15 16.09 27.17 42.08 17.10 26.07 41.21 16.50 2 0 8.56-999 ?-999 ?-999 ? C1 EDO A 7 mLEU^A 237 28.70 40.63 18.26 28.04 40.84 18.98 29.38 38.44 19.11 28.74 38.45 20.17 29.84 39.75 18.46 30.90 40.41 19.34 3 0 10.79-999 ?-999 ?-999 ? C1 EDO A 7 mTYR^A 238 29.71 37.33 18.47 30.20 37.51 17.61 30.67 35.24 19.31 31.69 35.36 18.62 29.41 35.99 18.93 28.68 35.20 17.83 3 0 12.14-999 ?-999 ?-999 ? O2 EDO A 7 mGLU^A 239 30.59 34.46 20.38 29.84 34.68 21.00 30.96 32.15 19.92 29.81 31.80 20.14 31.53 33.39 20.63 31.67 33.09 22.11 2 0 14.71-999 ?-999 ?-999 ? O2 EDO A 3 mGLN^A 240 31.73 31.53 19.04 32.64 31.94 18.94 31.35 29.06 19.13 32.35 28.83 19.81 31.27 30.34 18.31 32.10 30.15 17.03 2 0 14.99-999 ?-999 ?-999 ? O2 EDO A 3 mSER^A 241 30.32 28.22 19.03 29.52 28.61 18.59 31.58 26.08 18.89 31.78 26.17 17.68 30.40 26.84 19.54 29.08 26.10 19.25 2 0 17.70-999 ?-999 ?-999 ? O2 EDO A 3 mGLU^A 242 32.37 25.37 19.71 32.09 25.43 20.67 33.15 23.17 18.85 32.00 22.91 18.52 33.54 24.59 19.24 34.64 24.52 20.31 2 0 16.70-999 ?-999 ?-999 ? O2 EDO A 3 mASP^B 24 66.72 63.07 41.07 67.34 63.66 41.59 65.40 62.84 38.94 65.76 62.32 37.89 65.79 62.19 40.29 64.55 61.83 41.12 2 0 26.72-999 ?-999 ?-999 ? O2 EDO B 1 mALA^B 25 64.68 63.96 38.96 64.46 64.28 39.88 65.43 65.09 36.84 66.47 65.57 37.34 64.25 64.63 37.72 63.34 65.83 38.03 2 0 24.53-999 ?-999 ?-999 ? O2 EDO B 1 mILE^B 26 65.30 64.91 35.53 64.52 64.33 35.28 65.73 66.96 34.33 64.65 67.17 33.77 66.21 65.52 34.56 66.25 64.75 33.24 3 0 22.18-999 ?-999 ?-999 ? O2 EDO B 1 mTYR^B 27 66.55 67.91 34.79 67.45 67.56 35.04 67.31 70.22 34.40 68.49 70.09 34.80 66.18 69.33 34.91 65.86 69.59 36.38 3 0 18.99-999 ?-999 ?-999 ? O2 EDO B 1 mTYR^B 28 66.95 71.15 33.52 65.96 71.26 33.45 67.67 73.44 32.83 67.38 74.13 31.83 67.91 71.92 32.73 67.85 71.47 31.26 3 0 15.57-999 ?-999 ?-999 ? O2 EDO B 1 mPRO^B 29 67.82 74.00 34.04 68.14 73.38 34.77 68.61 76.34 33.68 69.81 76.04 33.81 67.52 75.42 34.22 67.39 75.56 35.74 3 0 13.27-999 ?-999 ?-999 ? O2 EDO B 1 mVAL^B 30 68.18 77.44 33.06 67.19 77.43 32.86 68.55 79.84 33.34 67.38 80.19 33.15 69.07 78.55 32.72 69.23 78.72 31.22 3 0 9.71-999 ?-999 ?-999 ? O2 EDO B 1 mGLY^B 31 69.41 80.53 34.08 70.32 80.12 34.10 69.43 83.03 34.01 69.18 83.09 32.81 69.07 81.77 34.78-999.99-999.99-999.99 1 0 8.09-999 ?-999 ?-999 ? O1 EDO B 1 mASP^B 32 70.00 84.01 34.71 70.18 83.78 35.67 71.63 85.19 33.32 72.73 85.54 33.80 70.32 85.33 34.10 70.44 86.41 35.14 2 0 -4.91-999 ?-999 ?-999 ? O1 EDO B 1s mVAL^B 33 71.49 84.64 32.13 70.54 84.55 31.86 72.55 84.94 29.99 71.48 85.11 29.39 72.64 84.22 31.32 72.63 82.72 31.12 3 0 -3.54-999 ?-999 ?-999 ? O2 EDO B 1s mASP^B 34 73.71 85.38 29.52 74.49 85.19 30.11 75.05 85.62 27.53 76.14 86.16 27.76 73.79 86.09 28.24 73.83 87.60 28.45 2 0 -3.78-999 ?-999 ?-999 ? O2 EDO B 1s mILE^B 35 74.87 84.59 26.74 73.94 84.23 26.77 75.78 84.53 24.49 74.72 84.39 23.88 75.94 84.03 25.90 75.91 82.49 25.90 3 0 5.30-999 ?-999 ?-999 ? O2 EDO B 1 mGLU^B 36 76.87 85.05 23.94 77.57 85.32 24.60 78.41 84.70 22.10 79.39 84.87 22.84 77.01 85.20 22.50 76.90 86.67 22.05 2 0 8.65-999 ?-999 ?-999 ? O2 EDO B 1 mARG^B 37 78.47 84.13 20.91 77.58 84.06 20.46 79.64 84.04 18.81 78.54 84.20 18.22 79.69 83.64 20.29 79.67 82.13 20.42 2 0 11.49-999 ?-999 ?-999 ? O2 EDO B 1 mGLY^B 38 80.81 84.15 18.20 81.60 84.08 18.81 81.80 85.54 16.44 82.21 86.30 17.33 80.91 84.36 16.77-999.99-999.99-999.99 1 0 12.94-999 ?-999 ?-999 ? C2 EDO B 5 mGLY^B 39 82.13 85.67 15.17 81.88 84.88 14.61 81.87 88.04 14.82 80.71 87.88 15.25 82.79 86.85 14.66-999.99-999.99-999.99 1 0 13.08-999 ?-999 ?-999 ? C2 EDO B 5 mPRO^B 40 82.36 89.23 14.47 83.28 89.20 14.08 80.46 90.56 13.65 80.36 89.74 12.73 81.62 90.47 14.64 82.65 91.56 14.40 3 0 10.79-999 ?-999 ?-999 ? C1 EDO B 5 mALA^B 41 79.56 91.49 13.91 79.73 91.99 14.75 78.92 91.87 11.55 79.93 92.51 11.28 78.42 91.73 13.00 77.68 93.00 13.44 2 0 7.50-999 ?-999 ?-999 ? C1 EDO B 5 mLEU^B 42 78.24 91.21 10.62 77.45 90.70 10.97 78.05 92.48 8.54 76.85 92.74 8.57 78.61 91.23 9.22 78.05 89.99 8.52 3 0 8.96-999 ?-999 ?-999 ? O1 EDO B 5 mGLU^B 43 78.93 93.28 7.94 79.89 93.08 8.13 78.29 93.70 5.73 79.26 93.45 5.03 78.45 94.36 7.08 79.43 95.54 7.04 2 0 9.56-999 ?-999 ?-999 ? O1 EDO B 5 mVAL^B 44 77.05 93.35 5.40 76.36 93.71 6.03 77.26 93.09 2.93 77.03 94.26 2.63 76.74 92.51 4.23 75.22 92.26 4.13 3 0 10.62-999 ?-999 ?-999 ? O1 EDO B 5 mGLY^B 45 77.97 92.28 2.18 78.08 91.36 2.55 77.96 92.01 -0.29 77.21 91.04 -0.14 78.54 92.74 0.90-999.99-999.99-999.99 1 0 14.35-999 ?-999 ?-999 ? O1 EDO B 5 mGLU^B 46 78.36 92.45 -1.50 79.07 93.16 -1.46 77.94 90.38 -2.89 77.05 89.73 -3.43 77.79 91.90 -2.75 78.36 92.63 -3.98 2 0 17.32-999 ?-999 ?-999 ? O1 EDO B 5 mGLU^B 47 79.05 89.83 -2.37 79.64 90.49 -1.91 78.79 87.53 -1.35 78.77 86.31 -1.46 79.36 88.39 -2.48 80.87 88.18 -2.55 2 0 18.50-999 ?-999 ?-999 ? O1 EDO B 5 mASP^B 48 78.34 88.14 -0.25 78.56 89.11 -0.19 76.21 87.07 0.18 75.70 87.84 -0.64 77.59 87.41 0.77 77.47 88.29 2.03 2 0 15.41-999 ?-999 ?-999 ? O1 EDO B 5 mVAL^B 49 75.64 85.94 0.56 76.15 85.44 1.26 73.33 85.25 1.09 73.57 84.49 2.06 74.37 85.47 -0.01 74.56 84.16 -0.80 3 0 15.95-999 ?-999 ?-999 ? O1 EDO B 5 mLEU^B 50 72.20 85.92 0.97 72.19 86.59 0.23 70.48 84.32 1.50 69.91 84.16 0.43 71.08 85.67 1.87 70.04 86.81 1.81 3 0 13.93-999 ?-999 ?-999 ? O1 EDO B 5 mVAL^B 51 70.61 83.36 2.41 71.09 83.67 3.24 68.83 81.69 2.99 68.10 80.77 2.63 70.11 82.00 2.23 71.20 80.92 2.53 3 0 15.66-999 ?-999 ?-999 ? O2 EDO B 5 mALA^B 52 68.53 82.45 4.03 69.23 83.11 4.30 66.85 83.64 5.31 67.70 84.33 5.85 67.25 82.31 4.71 67.36 81.26 5.81 2 0 13.79-999 ?-999 ?-999 ? O2 EDO B 5 mARG^B 53 65.57 84.00 5.24 65.01 83.41 4.65 63.57 85.00 6.22 62.81 84.60 5.33 65.05 85.15 5.99 65.37 86.44 5.22 2 0 11.62-999 ?-999 ?-999 ? O2 EDO B 5 mSER^B 54 63.14 85.28 7.45 63.87 85.52 8.09 61.42 86.54 8.53 62.31 87.15 9.12 61.74 85.25 7.81 61.45 84.05 8.71 2 0 11.59-999 ?-999 ?-999 ? O2 EDO A 4 mPHE^B 55 60.17 86.96 8.49 59.56 86.32 8.04 58.28 88.24 9.33 57.62 87.24 9.09 59.77 88.26 9.06 60.14 89.43 8.11 3 0 9.95-999 ?-999 ?-999 ? O2 EDO B 8 mASN^B 56 57.78 89.33 9.90 58.44 90.05 10.07 55.79 90.76 9.79 56.47 91.79 9.88 56.35 89.42 10.22 56.08 89.25 11.73 2 0 10.81-999 ?-999 ?-999 ? O2 EDO B 8 mGLU^B 57 54.52 90.72 9.39 54.15 89.80 9.32 52.83 92.28 10.25 52.47 93.43 10.43 53.76 91.92 9.07 53.00 91.70 7.76 2 0 12.23-999 ?-999 ?-999 ? C2 EDO B 8 mGLU^B 58 52.44 91.29 11.06 52.80 90.39 10.80 52.04 90.79 13.42 52.67 89.74 13.26 51.57 91.56 12.21 50.15 91.09 11.91 2 0 13.58-999 ?-999 ?-999 ? O2 EDO B 8 mASP^B 59 51.68 91.24 14.62 51.22 92.13 14.62 51.32 89.06 15.73 50.23 88.92 15.16 51.96 90.45 15.84 51.44 91.14 17.10 2 0 13.56-999 ?-999 ?-999 ? O2 EDO B 8 mTYR^B 60 51.99 88.04 16.25 52.86 88.34 16.65 51.16 86.30 17.70 51.94 86.62 18.58 51.51 86.64 16.24 52.62 85.69 15.72 3 0 11.91-999 ?-999 ?-999 ? O1 EDO A 4 mVAL^B 61 49.98 85.72 17.94 49.38 85.66 17.14 49.30 83.71 19.22 48.43 83.21 18.47 49.59 85.23 19.26 48.34 86.01 19.80 3 0 13.15-999 ?-999 ?-999 ? O1 EDO A 4 mLEU^B 62 50.00 82.98 20.05 50.68 83.51 20.56 49.17 81.35 21.58 49.75 81.75 22.60 49.80 81.55 20.21 51.13 80.78 20.11 3 0 12.28-999 ?-999 ?-999 ? O1 EDO A 4 mASP^B 63 47.99 80.73 21.61 47.57 80.58 20.71 47.48 78.79 22.97 47.12 78.08 22.05 47.38 80.31 22.86 45.93 80.82 22.97 2 0 14.83-999 ?-999 ?-999 ? O1 EDO A 4 mTHR^B 64 48.04 78.32 24.08 48.24 79.02 24.76 47.59 76.28 25.44 46.92 76.99 26.23 48.33 76.90 24.27 49.83 76.74 24.59 2 0 15.81-999 ?-999 ?-999 ? O1 EDO A 4 mILE^B 65 47.72 74.96 25.55 48.14 74.52 24.76 48.50 73.35 27.13 48.78 72.33 26.49 47.29 74.22 26.73 46.00 73.40 26.51 3 0 18.68-999 ?-999 ?-999 ? O1 EDO A 4 mALA^B 66 49.24 73.82 28.13 48.92 74.69 28.49 49.95 72.13 29.75 49.33 72.56 30.71 50.41 73.09 28.64 51.43 74.07 29.19 2 0 20.50-999 ?-999 ?-999 ? O1 EDO A 4 mGLN^B 67 50.26 70.84 29.60 50.77 70.67 28.77 50.55 68.48 30.10 50.76 68.28 28.91 49.90 69.79 30.56 48.38 69.59 30.63 2 0 23.26-999 ?-999 ?-999 ? O1 EDO A 4 mTYR^B 68 50.88 67.61 31.04 50.75 67.94 31.97 50.22 65.33 30.46 49.51 65.07 31.43 51.40 66.27 30.65 52.37 65.74 31.71 3 0 24.75-999 ?-999 ?-999 ? O1 EDO A 4 mPRO^B 69 50.00 64.82 29.23 50.68 65.04 28.54 48.67 62.85 29.97 49.62 62.10 30.18 48.79 64.00 28.99 49.01 63.47 27.58 3 0 24.51-999 ?-999 ?-999 ? O1 EDO A 4 mASN^B 70 47.50 62.77 30.60 46.90 63.53 30.38 47.97 61.59 32.79 47.92 60.58 33.48 47.12 61.72 31.52 47.00 60.41 30.73 2 0 28.03-999 ?-999 ?-999 ? O1 EDO A 4 mASP^B 71 48.70 62.66 33.13 48.61 63.45 32.52 48.93 63.62 35.29 48.92 64.82 35.04 49.54 62.65 34.29 50.99 62.99 33.94 2 0 29.69-999 ?-999 ?-999 ? O1 EDO A 4 mPRO^B 72 48.42 63.09 36.42 48.52 62.10 36.51 48.74 64.73 38.31 48.27 65.58 39.07 47.79 63.92 37.42 47.00 62.90 38.26 3 0 31.96-999 ?-999 ?-999 ? O1 EDO A 4 mTHR^B 73 50.06 64.53 38.17 50.30 63.94 37.40 51.02 66.64 39.00 51.13 67.25 37.91 51.05 65.12 39.08 52.46 64.60 38.78 2 0 32.89-999 ?-999 ?-999 ? O1 EDO A 4 mLEU^B 74 50.82 67.27 40.15 50.75 66.67 40.94 52.09 69.43 40.26 53.08 68.92 40.86 50.74 68.72 40.20 49.91 69.16 41.41 3 0 31.12-999 ?-999 ?-999 ? O1 EDO B 1 mGLY^B 75 52.12 70.61 39.63 51.42 70.72 38.93 54.24 71.99 39.01 55.01 72.88 39.33 53.10 71.64 39.96-999.99-999.99-999.99 1 0 27.54-999 ?-999 ?-999 ? O1 EDO B 1 mLYS^B 76 54.31 71.34 37.85 53.55 70.72 37.66 55.01 71.37 35.47 54.33 70.42 35.14 55.44 71.52 36.94 56.49 70.46 37.26 2 0 25.12-999 ?-999 ?-999 ? O1 EDO B 1 mLEU^B 77 55.44 72.33 34.63 55.94 73.08 35.08 56.49 72.74 32.46 56.85 73.92 32.46 55.21 72.30 33.19 54.04 73.21 32.82 3 0 24.38-999 ?-999 ?-999 ? O1 EDO B 1 mTHR^B 78 57.19 71.76 31.88 56.80 70.85 32.03 58.06 71.83 29.62 57.57 70.76 29.20 58.40 72.00 31.10 59.51 70.98 31.43 2 0 21.98-999 ?-999 ?-999 ? O2 EDO B 1 mPHE^B 79 58.31 72.88 28.85 58.73 73.66 29.32 58.89 73.81 26.68 59.60 74.65 27.24 58.00 72.88 27.45 56.52 73.20 27.20 3 0 20.08-999 ?-999 ?-999 ? O2 EDO A 4 mMETB 80 58.89 73.62 25.37 58.30 72.88 25.05 58.90 74.93 23.32 57.85 74.38 22.98 59.69 74.45 24.50 60.98 73.73 24.08 2 0 17.50-999 ?-999 ?-999 ? O2 EDO A 4 mILE^B 81 59.40 76.01 22.72 60.24 76.37 23.14 59.74 76.52 20.38 60.92 76.81 20.49 58.79 76.63 21.58 58.51 78.12 21.82 3 0 14.26-999 ?-999 ?-999 ? O2 EDO A 4 mASP^B 82 59.18 76.09 19.26 58.27 75.69 19.40 59.56 77.62 17.48 58.42 77.98 17.13 59.80 76.18 17.95 59.17 75.19 16.95 2 0 11.51-999 ?-999 ?-999 ? O2 EDO A 4 mLEU^B 83 60.61 78.43 17.50 61.46 78.00 17.78 60.49 80.04 15.61 61.42 79.60 14.94 60.49 79.85 17.13 61.61 80.68 17.76 3 0 11.55-999 ?-999 ?-999 ? O2 EDO A 4 mLYS^B 84 59.45 80.68 15.11 58.81 81.02 15.80 58.76 82.29 13.43 58.15 82.91 14.30 59.26 80.88 13.69 58.26 79.87 13.17 2 0 8.72-999 ?-999 ?-999 ? O2 EDO A 4 mASN^B 85 58.96 82.78 12.21 59.59 82.25 11.64 57.36 83.68 10.62 57.58 82.67 9.92 58.27 84.02 11.77 59.27 85.13 11.44 2 0 9.09-999 ?-999 ?-999 ? O2 EDO A 4 mGLN^B 86 56.30 84.46 10.45 56.35 85.34 10.93 55.40 84.12 8.13 54.80 83.33 7.37 55.17 84.03 9.63 53.90 84.81 10.01 2 0 6.80-999 ?-999 ?-999 ? C2 EDO A 4 mGLN^B 87 56.24 85.06 7.69 56.66 85.63 8.40 57.93 84.91 5.87 58.88 85.15 6.63 56.50 85.21 6.27 56.11 86.60 5.82 2 0 8.34-999 ?-999 ?-999 ? C2 EDO A 4 mLYS^B 88 58.06 84.38 4.66 57.18 84.20 4.22 59.72 85.15 3.03 58.90 85.65 2.25 59.34 84.07 4.03 59.24 82.74 3.28 2 0 9.82-999 ?-999 ?-999 ? C2 EDO A 4 mASP^B 89 61.00 85.50 3.03 61.53 85.13 3.79 61.45 85.61 0.64 61.81 84.46 0.54 61.56 86.36 2.00 63.02 86.68 2.29 2 0 13.56-999 ?-999 ?-999 ? C2 EDO A 4 mGLN^B 90 60.96 86.31 -0.38 60.83 87.28 -0.18 61.86 85.18 -2.42 61.74 84.43 -3.41 60.63 85.68 -1.67 59.89 86.68 -2.54 2 0 14.60-999 ?-999 ?-999 ? C2 EDO A 4 mASN^B 91 63.03 85.63 -1.99 62.97 86.22 -1.18 65.04 84.16 -1.99 66.18 83.88 -2.38 64.28 85.29 -2.63 65.16 86.53 -2.72 2 0 17.27-999 ?-999 ?-999 ? C2 EDO A 4 mVAL^B 92 64.43 83.47 -1.04 63.50 83.78 -0.82 64.28 81.07 -0.51 63.07 81.10 -0.73 65.10 82.36 -0.41 65.43 82.65 1.08 3 0 15.41-999 ?-999 ?-999 ? O2 EDO A 4 mALA^B 93 64.95 79.93 -0.35 65.94 80.05 -0.29 63.38 78.57 0.96 63.69 79.17 2.01 64.27 78.65 -0.28 65.30 77.50 -0.28 2 0 13.83-999 ?-999 ?-999 ? O2 EDO A 4 mASP^B 94 62.30 77.81 0.86 62.07 77.54 -0.08 62.44 76.89 3.17 63.41 76.17 2.90 61.53 77.42 2.04 60.54 76.30 1.68 2 0 10.15-999 ?-999 ?-999 ? O2 EDO A 4 mPHE^B 95 62.14 77.25 4.41 61.42 77.94 4.46 61.90 76.55 6.79 60.85 77.23 6.86 62.83 76.67 5.59 64.15 77.41 5.87 3 0 9.67-999 ?-999 ?-999 ? O2 EDO A 4 mASN^B 96 62.22 75.63 7.72 63.08 75.16 7.56 61.08 76.59 9.74 60.10 76.62 10.47 61.36 75.38 8.89 61.94 74.28 9.79 2 0 8.00-999 ?-999 ?-999 ? O2 EDO A 4 mGLY^B 97 61.95 77.59 9.65 62.71 77.45 9.01 60.65 79.66 10.01 60.37 80.62 10.69 61.81 78.77 10.43-999.99-999.99-999.99 1 0 8.69-999 ?-999 ?-999 ? O2 EDO A 4 mVAL^B 98 59.98 79.33 8.90 60.32 78.52 8.42 57.60 79.40 8.88 57.40 78.23 8.59 58.86 80.11 8.43 58.83 80.25 6.89 3 0 6.11-999 ?-999 ?-999 ? O2 EDO A 4 mGLY^B 99 56.75 80.11 9.60 57.06 81.02 9.85 54.96 80.02 11.27 55.28 81.15 11.71 55.46 79.54 9.94-999.99-999.99-999.99 1 0 -3.52-999 ?-999 ?-999 ? O2 EDO A 4s mLYS^B 100 54.17 79.14 11.90 54.09 78.26 11.43 54.27 78.77 14.30 54.38 77.54 14.34 53.49 79.42 13.16 52.07 78.82 13.15 2 0 -5.39-999 ?-999 ?-999 ? O2 EDO A 4s mSER^B 101 54.82 79.57 15.22 54.69 80.55 15.05 54.64 78.10 17.18 53.45 78.37 17.29 55.56 79.02 16.39 56.10 80.14 17.28 2 0 8.54-999 ?-999 ?-999 ? O2 EDO A 4 mLYS^B 102 55.18 77.02 17.73 56.17 76.95 17.63 55.03 75.51 19.65 56.24 75.68 19.84 54.38 76.02 18.41 54.03 74.84 17.49 2 0 10.17-999 ?-999 ?-999 ? O2 EDO A 4 mLEU^B 103 54.24 74.85 20.49 53.31 74.71 20.14 54.73 72.84 21.87 53.82 72.17 21.37 54.70 74.36 21.81 53.77 74.91 22.91 3 0 13.80-999 ?-999 ?-999 ? O2 EDO A 4 mTHR^B 104 55.79 72.31 22.49 56.46 72.98 22.80 56.29 70.63 24.15 57.20 71.26 24.71 55.95 70.87 22.70 57.11 70.33 21.79 2 0 15.84-999 ?-999 ?-999 ? O2 EDO A 4 mMETB 105 55.58 69.71 24.78 54.83 69.32 24.24 57.21 68.47 26.14 57.51 67.76 25.17 55.92 69.32 26.14 54.79 68.52 26.80 2 0 19.57-999 ?-999 ?-999 ? O2 EDO A 4 mSER^B 106 57.93 68.50 27.26 57.65 69.23 27.90 58.51 66.13 27.66 57.29 65.86 27.71 59.03 67.58 27.54 59.80 68.03 28.81 2 0 22.12-999 ?-999 ?-999 ? O2 EDO A 4 mLEU^B 107 59.44 65.18 27.71 60.38 65.52 27.68 58.17 63.44 28.98 57.36 62.48 28.92 59.06 63.77 27.78 60.32 62.89 27.78 3 0 24.20-999 ?-999 ?-999 ? O2 EDO A 4 mGLY^B 108 58.31 64.17 30.07 59.06 64.83 30.04 57.73 64.88 32.36 58.69 65.64 32.35 57.41 63.97 31.19-999.99-999.99-999.99 1 0 26.63-999 ?-999 ?-999 ? O2 EDO A 4 mTYR^B 109 56.93 64.74 33.41 56.26 64.00 33.31 58.45 65.55 35.17 58.96 66.57 35.62 57.05 65.60 34.58 56.03 65.12 35.62 3 0 27.45-999 ?-999 ?-999 ? O2 EDO B 1 mLYS^B 110 59.07 64.36 35.14 58.54 63.63 34.72 61.52 64.14 34.62 62.68 63.91 34.96 60.41 64.16 35.68 60.46 62.84 36.47 2 0 26.53-999 ?-999 ?-999 ? O2 EDO B 1 mASP^B 111 61.17 64.37 33.35 60.20 64.57 33.23 62.08 65.57 31.36 61.13 65.78 30.58 62.16 64.31 32.26 62.01 62.96 31.50 2 0 25.03-999 ?-999 ?-999 ? O2 EDO B 1 mGLY^B 112 63.10 66.42 31.48 63.80 66.12 32.12 63.76 67.54 29.34 63.90 68.53 28.64 63.17 67.68 30.74-999.99-999.99-999.99 1 0 21.66-999 ?-999 ?-999 ? O2 EDO B 1 mASN^B 113 64.12 66.32 28.95 64.15 65.63 29.67 63.21 66.17 26.70 62.08 66.11 27.25 64.45 66.10 27.55 65.15 64.76 27.36 2 0 22.54-999 ?-999 ?-999 ? O2 EDO B 1 mTYR^B 114 63.41 66.30 25.39 64.38 66.33 25.14 62.37 65.15 23.49 63.43 64.60 23.24 62.32 66.39 24.40 62.40 67.71 23.61 3 0 21.19-999 ?-999 ?-999 ? O2 EDO A 4 mPRO^B 115 61.21 64.71 23.01 60.39 65.19 23.35 62.13 63.87 20.87 62.18 64.99 20.34 61.19 63.61 22.06 59.74 63.53 21.59 3 0 20.69-999 ?-999 ?-999 ? O2 EDO A 4 mSER^B 116 62.86 62.86 20.44 62.71 61.99 20.91 63.13 63.68 18.11 63.70 64.54 17.44 63.82 63.07 19.36 64.57 61.78 19.03 2 0 20.56-999 ?-999 ?-999 ? O2 EDO A 4 mGLU^B 117 61.90 63.28 17.83 61.51 62.65 18.50 60.79 65.20 16.69 60.43 65.78 15.66 61.20 63.74 16.62 59.96 62.89 16.33 2 0 17.45-999 ?-999 ?-999 ? O2 EDO A 4 mSER^B 118 60.80 65.78 17.90 61.03 65.16 18.65 61.72 68.12 17.92 61.60 69.36 17.97 60.50 67.23 18.06 59.90 67.47 19.44 2 0 15.48-999 ?-999 ?-999 ? O2 EDO A 4 mGLN^B 119 62.90 67.52 17.80 62.85 66.52 17.73 64.43 68.75 16.35 65.14 68.06 15.59 64.15 68.31 17.79 65.31 67.50 18.38 2 0 16.68-999 ?-999 ?-999 ? O2 EDO A 4 mVAL^B 120 63.79 69.86 15.96 63.38 70.38 16.71 64.38 71.59 14.31 64.01 72.61 14.92 63.71 70.27 14.57 62.25 70.29 14.09 3 0 13.72-999 ?-999 ?-999 ? O2 EDO A 4 mPRO^B 121 65.41 71.59 13.44 65.61 70.71 13.00 65.34 73.80 12.34 64.43 73.39 11.63 66.16 72.82 13.17 67.38 72.36 12.37 3 0 14.15-999 ?-999 ?-999 ? O2 EDO A 4 mILE^B 122 65.64 75.08 12.46 66.29 75.28 13.20 65.67 76.08 10.18 65.03 76.45 9.21 65.04 76.09 11.56 65.02 77.50 12.14 3 0 11.97-999 ?-999 ?-999 ? O2 EDO A 4 mTYR^B 123 66.93 75.66 10.12 67.32 75.40 11.00 68.69 74.50 8.84 69.27 74.19 9.86 67.64 75.61 8.84 68.27 76.96 8.60 3 0 14.16-999 ?-999 ?-999 ? O2 EDO A 4 mTHR^B 124 68.91 73.87 7.68 68.35 74.20 6.92 70.91 73.22 6.50 70.53 73.58 5.40 69.90 72.80 7.55 69.21 71.49 7.18 2 0 16.90-999 ?-999 ?-999 ? O2 EDO A 4 mSER^B 125 72.20 73.22 6.85 72.37 72.97 7.81 73.58 72.38 4.98 73.69 71.27 5.45 73.27 73.57 5.90 74.54 73.94 6.66 2 0 20.16-999 ?-999 ?-999 ? O2 EDO A 4 mGLN^B 126 73.73 72.62 3.68 73.51 73.56 3.41 75.72 71.57 2.60 76.31 70.61 2.05 74.19 71.57 2.75 73.50 71.73 1.39 2 0 22.06-999 ?-999 ?-999 ? O2 EDO A 4 mASP^B 127 76.39 72.62 3.09 75.82 73.27 3.59 78.59 72.74 4.21 78.49 73.65 5.03 77.83 72.77 2.89 78.12 74.08 2.17 2 0 23.71-999 ?-999 ?-999 ? C2 EDO B 5 mVAL^B 128 79.39 71.70 4.38 79.39 71.05 3.62 81.26 72.66 5.75 81.66 72.95 6.87 80.21 71.55 5.57 80.89 70.17 5.63 3 0 24.38-999 ?-999 ?-999 ? C2 EDO B 5 mTHR^B 129 81.68 73.30 4.68 81.24 73.05 3.82 82.19 75.74 4.95 82.97 76.66 5.18 82.73 74.30 4.80 83.69 74.21 3.62 2 0 23.60-999 ?-999 ?-999 ? C2 EDO B 5 mALA^B 130 80.88 75.92 4.84 80.34 75.07 4.79 80.44 77.97 6.12 80.42 77.32 7.17 80.29 77.26 4.78 78.83 77.20 4.37 2 0 20.19-999 ?-999 ?-999 ? C2 EDO B 5 mLYS^B 131 80.59 79.29 6.07 80.76 79.64 5.14 79.30 81.03 7.09 79.01 81.51 6.00 80.52 80.14 7.25 81.77 81.01 7.41 2 0 17.09-999 ?-999 ?-999 ? C2 EDO B 5 mTYR^B 132 78.62 81.28 8.21 79.07 80.96 9.05 77.32 83.15 9.15 77.97 83.09 10.22 77.33 81.97 8.19 76.21 81.01 8.61 3 0 13.68-999 ?-999 ?-999 ? C2 EDO B 5 mALA^B 133 76.58 84.19 8.76 76.28 84.13 7.81 74.74 85.31 9.92 73.92 84.95 9.06 76.25 85.31 9.63 76.68 86.59 9.00 2 0 10.04-999 ?-999 ?-999 ? C2 EDO B 5 mVAL^B 134 74.38 85.67 11.15 75.14 85.88 11.75 72.67 87.12 12.06 73.46 87.66 12.85 72.96 85.73 11.54 72.63 84.71 12.65 3 0 7.44-999 ?-999 ?-999 ? C2 EDO B 5 mLYS^B 135 71.54 87.67 11.62 71.15 87.16 10.85 69.51 88.51 12.56 68.73 88.05 11.74 70.92 88.87 12.15 70.92 90.00 11.13 2 0 4.05-999 ?-999 ?-999 ? O2 EDO B 5 mLEU^B 136 69.19 88.68 13.84 69.93 89.03 14.42 67.41 89.35 15.37 68.23 89.96 16.04 67.84 88.38 14.31 67.74 86.94 14.81 3 0 -4.00-999 ?-999 ?-999 ? O2 EDO B 5s mARG^B 137 66.10 89.45 15.49 65.61 89.03 14.73 64.26 89.22 17.02 63.50 88.70 16.18 65.42 90.11 16.60 64.90 91.47 16.21 2 0 -5.08-999 ?-999 ?-999 ? O2 EDO B 5s mLEU^B 138 64.17 89.01 18.33 64.93 89.41 18.84 62.46 89.19 19.99 63.12 89.58 20.97 63.09 88.26 18.96 63.61 87.02 19.67 3 0 8.79-999 ?-999 ?-999 ? O2 EDO B 5 mLYS^B 139 61.22 89.57 19.73 60.81 89.13 18.93 59.14 90.02 20.80 58.49 89.55 19.86 60.52 90.55 20.54 60.40 91.89 19.80 2 0 9.00-999 ?-999 ?-999 ? O2 EDO B 8 mGLY^B 140 58.71 90.08 22.05 59.33 90.51 22.70 57.19 89.36 23.86 57.87 90.01 24.63 57.40 89.51 22.38-999.99-999.99-999.99 1 0 12.40-999 ?-999 ?-999 ? O2 EDO B 8 mGLU^B 141 56.25 88.50 24.24 55.80 88.00 23.50 55.44 86.88 25.89 54.69 86.30 25.05 55.93 88.30 25.65 54.84 89.27 26.08 2 0 16.04-999 ?-999 ?-999 ? O2 EDO B 8 mLEU^B 142 55.89 86.31 27.00 56.59 86.84 27.47 54.47 85.35 28.67 54.92 86.07 29.56 55.37 85.02 27.47 56.51 84.10 27.89 3 0 19.24-999 ?-999 ?-999 ? O2 EDO B 8 mLEU^B 143 53.23 84.86 28.66 53.03 84.31 27.84 51.64 83.79 30.27 51.00 83.06 29.51 52.25 85.10 29.75 51.15 86.06 29.31 3 0 22.39-999 ?-999 ?-999 ? O2 EDO B 8 mVAL^B 144 51.81 83.47 31.54 52.49 84.04 32.02 49.59 82.90 32.31 49.38 84.10 32.32 51.03 82.36 32.14 51.56 81.86 33.52 3 0 23.90-999 ?-999 ?-999 ? O1 EDO B 1 mSER^B 145 48.62 82.01 32.41 48.92 81.07 32.24 46.99 82.33 34.23 47.26 81.31 34.84 47.24 82.42 32.73 46.24 81.52 32.03 2 0 24.80-999 ?-999 ?-999 ? O1 EDO A 4 mGLY^B 146 46.42 83.38 34.82 46.29 84.19 34.24 47.18 83.50 37.21 48.26 84.00 36.85 46.04 83.31 36.22-999.99-999.99-999.99 1 0 -28.53-999 ?-999 ?-999 ? O1 EDO A 4s mASP^B 147 46.93 83.06 38.44 46.13 82.44 38.46 48.37 82.21 40.26 48.95 82.31 41.35 47.69 83.40 39.64 46.74 83.95 40.72 2 0 -27.99-999 ?-999 ?-999 ? O1 EDO B 1s mGLU^B 148 48.29 81.06 39.62 47.94 81.13 38.68 49.95 79.21 39.70 50.30 78.08 40.04 48.68 79.82 40.26 47.50 78.85 40.19 2 0 -27.96-999 ?-999 ?-999 ? O1 EDO B 1s mTRP^B 149 50.65 79.99 38.87 50.26 80.90 38.73 52.85 80.69 38.13 52.47 81.86 38.03 51.86 79.54 38.21 51.54 79.07 36.77 3 0 24.58-999 ?-999 ?-999 ? O1 EDO B 1 mMETB 150 54.12 80.35 38.15 54.30 79.38 38.31 56.22 80.77 37.01 56.37 79.57 36.90 55.16 81.35 37.96 55.68 81.76 39.33 2 0 20.94-999 ?-999 ?-999 ? O1 EDO B 1 mILE^B 151 56.92 81.65 36.30 56.69 82.60 36.46 59.21 80.87 36.16 59.84 81.76 36.75 57.95 81.18 35.36 58.24 82.24 34.28 3 0 17.83-999 ?-999 ?-999 ? O1 EDO B 1 mASP^B 152 59.56 79.59 36.21 58.91 78.98 35.75 62.00 79.60 36.05 62.86 80.35 36.54 60.78 79.13 36.87 60.72 77.61 37.05 2 0 16.54-999 ?-999 ?-999 ? O1 EDO B 1 mTYR^B 153 62.07 79.17 34.80 61.37 78.51 34.55 62.54 79.84 32.50 61.57 79.17 32.14 63.12 79.65 33.88 64.36 78.74 33.85 3 0 13.73-999 ?-999 ?-999 ? O1 EDO B 1 mVAL^B 154 63.18 80.74 31.74 63.87 81.27 32.23 64.15 81.46 29.63 64.75 82.45 30.08 62.88 80.93 30.32 61.68 81.89 30.06 3 0 13.31-999 ?-999 ?-999 ? O1 EDO B 1 mTYR^B 155 64.53 80.81 28.53 64.03 79.96 28.35 65.44 81.07 26.23 64.82 80.09 25.82 65.59 81.33 27.70 66.95 80.83 28.18 3 0 11.57-999 ?-999 ?-999 ? O1 EDO B 1 mALA^B 156 66.01 81.96 25.42 66.41 82.75 25.89 67.46 81.37 23.57 68.42 81.94 24.04 66.05 81.80 23.97 65.70 83.11 23.29 2 0 12.72-999 ?-999 ?-999 ? O2 EDO B 1 mGLN^B 157 67.58 80.36 22.69 66.71 80.02 22.32 68.92 79.55 20.77 67.98 78.96 20.18 68.86 79.83 22.30 69.11 78.53 23.05 2 0 12.52-999 ?-999 ?-999 ? O2 EDO B 1 mLEU^B 158 70.02 79.98 20.16 70.62 80.53 20.74 71.63 78.86 18.88 72.63 79.29 19.50 70.37 79.68 18.80 70.72 80.97 18.06 3 0 13.19-999 ?-999 ?-999 ? O2 EDO B 5 mALA^B 159 71.61 77.67 18.29 70.81 77.49 17.73 72.74 75.65 17.37 71.73 75.45 16.70 72.72 76.73 18.47 72.58 76.03 19.82 2 0 15.50-999 ?-999 ?-999 ? O2 EDO B 1 mSER^B 160 73.86 74.95 17.24 74.60 75.23 17.85 73.60 72.51 16.86 73.75 71.48 16.19 73.95 73.85 16.25 75.35 73.79 15.62 2 0 18.69-999 ?-999 ?-999 ? C2 EDO B 5 mLEU^B 161 73.20 72.50 18.14 73.30 73.38 18.60 71.34 71.68 19.48 71.10 72.84 19.80 72.66 71.31 18.79 73.61 70.79 19.86 3 0 18.78-999 ?-999 ?-999 ? O2 EDO B 1 mPHE^B 162 70.53 70.65 19.77 70.87 69.75 19.49 69.39 70.65 21.97 69.80 69.59 22.41 69.24 70.86 20.45 68.17 69.94 19.88 3 0 19.03-999 ?-999 ?-999 ? O2 EDO B 1 mGLN^B 163 69.07 71.66 22.75 68.75 72.46 22.24 70.45 71.09 24.84 70.40 70.29 25.82 69.16 71.64 24.20 67.91 70.99 24.82 2 0 16.61-999 ?-999 ?-999 ? O2 EDO B 1 mPRO^B 164 71.63 71.52 24.34 71.58 72.10 23.53 72.95 71.76 26.39 72.57 72.92 26.56 72.88 71.13 25.00 73.96 71.74 24.10 3 0 15.56-999 ?-999 ?-999 ? O2 EDO B 1 mTYR^B 165 73.43 71.02 27.37 73.80 70.13 27.10 74.62 71.08 29.52 75.00 69.89 29.46 73.40 71.52 28.73 72.12 71.05 29.39 3 0 14.03-999 ?-999 ?-999 ? O2 EDO B 1 mPRO^B 166 75.25 72.01 30.27 76.02 71.61 30.77 75.41 74.22 29.20 76.50 73.90 28.67 74.91 73.43 30.40 75.58 73.82 31.71 3 0 11.74-999 ?-999 ?-999 ? O2 EDO B 1 mPRO^B 167 74.63 75.21 28.73 73.82 75.47 29.26 76.42 76.45 27.48 77.03 76.51 26.42 75.02 75.83 27.48 73.95 76.91 27.23 3 0 9.99-999 ?-999 ?-999 ? O2 EDO B 1 mALA^B 168 76.90 76.94 28.63 76.28 76.87 29.41 79.37 76.61 28.28 80.46 77.10 27.96 78.22 77.55 28.68 78.50 78.15 30.10 2 0 8.21-999 ?-999 ?-999 ? O2 EDO B 1 mASN^B 169 79.15 75.29 28.33 78.23 75.01 28.59 80.36 74.17 26.49 81.37 73.62 26.05 80.19 74.35 28.00 79.93 72.97 28.65 2 0 -11.92-999 ?-999 ?-999 ? O2 EDO B 1s mPHE^B 170 79.39 74.63 25.69 78.78 75.28 26.13 79.64 75.24 23.25 78.93 76.26 23.14 79.28 74.20 24.27 77.85 73.74 23.97 3 0 13.25-999 ?-999 ?-999 ? O2 EDO B 1 mPRO^B 171 80.70 74.97 22.44 81.24 74.16 22.67 79.81 75.98 20.30 79.72 76.94 19.54 80.97 75.88 21.30 82.21 75.25 20.64 3 0 14.31-999 ?-999 ?-999 ? O2 EDO B 1 mGLU^B 172 78.93 74.97 20.33 79.16 74.27 21.00 76.64 75.87 19.86 75.71 76.05 19.07 77.75 74.88 19.50 77.19 73.45 19.63 2 0 15.54-999 ?-999 ?-999 ? O2 EDO B 1 mVAL^B 173 76.74 76.53 21.03 77.52 76.26 21.58 76.21 78.93 20.93 77.24 79.46 21.35 75.77 77.55 21.44 75.56 77.61 22.94 3 0 12.25-999 ?-999 ?-999 ? O2 EDO B 1 mPHE^B 174 75.45 79.46 19.99 74.64 78.92 19.77 75.19 81.94 20.16 75.83 82.99 20.26 75.77 80.75 19.36 75.29 80.76 17.91 3 0 12.51-999 ?-999 ?-999 ? O2 EDO B 1 mMETB 175 73.99 81.77 20.71 73.63 80.85 20.54 72.43 82.07 22.51 71.75 81.09 22.17 73.28 82.80 21.48 72.35 83.60 20.58 2 0 10.27-999 ?-999 ?-999 ? O2 EDO B 1 mCYH^B 176 72.53 82.48 23.77 73.23 83.18 23.91 71.41 83.12 25.76 72.33 83.63 26.43 71.69 81.96 24.84 72.39 80.82 25.57 2 0 8.25-999 ?-999 ?-999 ? O2 EDO B 1 mLYS^B 177 70.15 83.55 25.79 69.51 83.02 25.23 68.61 84.28 27.48 67.55 83.88 26.97 69.76 84.72 26.60 69.37 85.87 25.73 2 0 7.74-999 ?-999 ?-999 ? O2 EDO B 1 mGLY^B 178 68.85 84.30 28.79 69.73 84.69 29.06 67.53 84.71 30.88 68.29 85.62 31.19 67.87 83.77 29.75-999.99-999.99-999.99 1 0 7.83-999 ?-999 ?-999 ? O1 EDO B 1 mGLY^B 179 66.41 84.46 31.54 65.87 83.71 31.16 66.00 86.73 32.44 65.47 87.16 31.40 66.04 85.28 32.73-999.99-999.99-999.99 1 0 8.62-999 ?-999 ?-999 ? O1 EDO B 1 mMETB 180 66.61 87.51 33.35 67.06 87.02 34.10 67.53 89.42 32.08 67.50 90.61 31.70 66.63 88.94 33.22 66.96 89.58 34.59 2 0 8.01-999 ?-999 ?-999 ? O1 EDO B 1 mLYS^B 181 68.29 88.51 31.48 68.31 87.61 31.93 68.21 88.57 28.99 68.62 88.96 27.88 69.02 88.83 30.25 70.36 88.07 30.21 2 0 -5.94-999 ?-999 ?-999 ? O1 EDO B 1s mLEU^B 182 67.08 87.89 29.15 66.96 87.49 30.06 65.09 88.89 28.07 64.79 89.48 27.04 66.11 87.76 28.05 65.39 86.42 28.10 3 0 9.31-999 ?-999 ?-999 ? O1 EDO B 1 mGLY^B 183 64.52 89.16 29.25 64.88 88.67 30.04 63.17 90.61 30.73 63.88 90.28 31.68 63.45 90.12 29.33-999.99-999.99-999.99 1 0 11.69-999 ?-999 ?-999 ? O1 EDO B 1 mTHR^B 184 62.08 91.36 30.84 61.60 91.46 29.96 60.44 91.15 32.61 59.55 90.75 31.82 61.61 91.95 32.09 61.16 93.40 31.86 2 0 13.62-999 ?-999 ?-999 ? O1 EDO B 1 mPHE^B 185 60.41 90.91 33.92 61.19 91.30 34.42 58.52 91.07 35.49 59.06 91.98 36.16 59.35 90.16 34.58 59.93 89.04 35.44 3 0 15.50-999 ?-999 ?-999 ? O1 EDO B 1 mASP^B 186 57.21 90.82 35.58 56.84 90.22 34.86 56.88 90.76 37.97 57.59 89.73 37.95 56.41 91.41 36.68 54.93 91.17 36.49 2 0 18.99-999 ?-999 ?-999 ? O1 EDO B 1 mSER^B 187 56.50 91.34 39.11 55.89 92.12 38.96 56.61 89.41 40.71 57.33 88.69 41.46 56.93 90.87 40.44 56.24 91.72 41.52 2 0 19.63-999 ?-999 ?-999 ? O1 EDO B 1 mPHE^B 188 55.48 88.97 40.19 54.98 89.62 39.61 55.48 86.62 39.37 55.07 85.46 39.43 55.04 87.63 40.45 53.52 87.64 40.67 3 0 21.03-999 ?-999 ?-999 ? O1 EDO B 1 mARG^B 189 56.33 87.03 38.41 56.55 88.00 38.46 55.79 85.37 36.58 55.94 84.19 36.25 56.86 86.10 37.38 57.78 85.05 38.02 2 0 18.32-999 ?-999 ?-999 ? O1 EDO B 1 mARG^B 190 54.69 86.05 36.33 54.65 86.95 36.77 53.92 85.86 34.03 53.37 85.21 33.16 53.64 85.53 35.50 52.29 86.04 35.98 2 0 21.09-999 ?-999 ?-999 ? O1 EDO B 1 mTHR^B 191 54.76 86.87 33.78 55.16 87.29 34.59 56.56 87.57 32.21 57.27 88.00 33.15 55.07 87.31 32.41 54.30 88.62 32.05 2 0 19.34-999 ?-999 ?-999 ? O1 EDO B 1 mCYH^B 192 57.04 87.31 31.00 56.42 86.78 30.42 58.23 88.54 29.26 57.75 87.99 28.26 58.37 87.77 30.58 59.29 86.60 30.39 2 0 16.13-999 ?-999 ?-999 ? O1 EDO B 1 mTHR^B 193 58.60 89.83 29.27 58.96 90.14 30.15 59.88 90.92 27.53 60.77 91.47 28.20 58.48 90.70 28.09 57.84 92.04 28.49 2 0 15.94-999 ?-999 ?-999 ? O2 EDO B 8 mPHE^B 194 60.11 90.50 26.29 59.30 90.27 25.76 61.65 91.16 24.47 60.71 91.30 23.69 61.48 90.40 25.80 61.90 88.93 25.72 3 0 13.10-999 ?-999 ?-999 ? O2 EDO B 8 mASP^B 195 62.86 91.70 24.27 63.45 91.66 25.07 64.79 92.12 22.87 65.55 92.95 23.38 63.28 92.29 22.99 62.90 93.78 22.97 2 0 9.52-999 ?-999 ?-999 ? O2 EDO B 8 mILE^B 196 65.24 91.03 22.24 64.53 90.42 21.90 67.07 90.82 20.61 66.27 90.50 19.73 66.66 90.79 22.08 67.09 89.43 22.69 3 0 8.43-999 ?-999 ?-999 ? O2 EDO B 5 mTHR^B 197 68.34 91.11 20.39 68.86 91.34 21.21 70.24 90.39 19.09 70.92 90.37 20.14 68.92 91.09 19.05 69.11 92.52 18.53 2 0 4.94-999 ?-999 ?-999 ? O2 EDO B 5 mTYR^B 198 70.61 89.78 17.96 69.93 89.85 17.22 72.36 89.30 16.39 71.59 89.22 15.43 71.88 89.08 17.80 71.67 87.61 18.10 3 0 -4.62-999 ?-999 ?-999 ? C2 EDO B 5s mASP^B 199 73.64 89.62 16.26 74.17 89.53 17.10 75.68 89.65 14.98 76.57 90.40 15.40 74.20 90.07 15.00 74.06 91.60 14.91 2 0 -4.00-999 ?-999 ?-999 ? C2 EDO B 5s mARG^B 200 75.94 88.42 14.55 75.13 87.94 14.19 77.59 87.03 13.35 76.71 86.83 12.52 77.29 87.83 14.61 77.46 86.93 15.85 2 0 7.78-999 ?-999 ?-999 ? C2 EDO B 5 mSER^B 201 78.86 86.64 13.19 79.44 86.81 13.98 80.22 84.83 12.24 80.43 84.42 13.40 79.33 86.03 11.95 80.08 87.08 11.10 2 0 10.80-999 ?-999 ?-999 ? C2 EDO B 5 mASP^B 202 80.70 84.21 11.15 80.33 84.56 10.29 81.16 81.88 11.95 81.94 81.20 12.62 81.67 83.12 11.24 82.97 83.64 11.93 2 0 14.50-999 ?-999 ?-999 ? C2 EDO B 5 mLEU^B 203 79.88 81.57 11.83 79.36 82.20 11.24 79.36 79.21 11.57 79.14 79.36 10.38 79.31 80.41 12.51 77.85 80.69 12.92 3 0 14.65-999 ?-999 ?-999 ? C2 EDO B 5 mSER^B 204 79.62 78.04 12.13 79.81 78.09 13.11 78.63 75.83 12.01 78.58 75.68 13.24 79.63 76.81 11.38 81.05 76.22 11.38 2 0 18.00-999 ?-999 ?-999 ? C2 EDO B 5 mPHE^B 205 77.85 75.16 11.17 77.97 75.39 10.21 76.40 73.26 10.54 76.50 73.61 9.38 76.91 74.16 11.67 75.72 74.87 12.32 3 0 19.25-999 ?-999 ?-999 ? C2 EDO B 5 mSER^B 206 75.83 72.12 10.90 75.97 71.89 11.86 73.61 71.66 10.01 72.96 71.82 9.00 75.09 71.30 9.94 75.25 69.82 10.27 2 0 21.82-999 ?-999 ?-999 ? C2 EDO B 5 mGLN^B 207 73.11 71.75 11.23 73.80 71.54 11.93 71.76 73.28 12.54 72.63 73.33 13.39 71.72 72.10 11.57 71.05 70.91 12.25 2 0 19.11-999 ?-999 ?-999 ? O2 EDO A 4 mLEU^B 208 70.80 74.21 12.39 70.17 73.99 11.65 69.32 75.39 13.90 68.28 75.23 13.23 70.68 75.42 13.22 70.82 76.65 12.35 3 0 16.68-999 ?-999 ?-999 ? O2 EDO B 5 mTYR^B 209 69.33 75.54 15.22 70.25 75.71 15.58 67.89 76.79 16.69 68.82 77.47 17.13 68.14 75.45 16.04 68.31 74.37 17.12 3 0 16.58-999 ?-999 ?-999 ? O2 EDO A 4 mPHE^B 210 66.62 77.20 16.73 65.98 76.60 16.26 64.97 78.16 18.17 63.93 77.87 17.57 66.25 78.44 17.41 66.08 79.58 16.39 3 0 14.32-999 ?-999 ?-999 ? O2 EDO B 5 mASN^B 211 65.07 78.19 19.50 65.96 78.51 19.82 63.90 78.61 21.67 64.90 79.21 22.12 63.97 77.79 20.39 64.13 76.35 20.82 2 0 15.96-999 ?-999 ?-999 ? O2 EDO A 4 mLEU^B 212 62.71 78.60 22.29 61.95 78.29 21.72 62.42 77.76 24.57 61.66 76.85 24.25 62.55 79.02 23.69 61.32 79.90 23.89 3 0 16.55-999 ?-999 ?-999 ? O2 EDO B 1 mPHE^B 213 63.15 77.71 25.67 63.76 78.49 25.78 62.50 77.23 27.92 63.03 78.24 28.41 63.04 76.61 26.64 64.41 75.97 26.86 3 0 16.16-999 ?-999 ?-999 ? O2 EDO B 1 mILE^B 214 61.42 76.64 28.43 61.16 75.80 27.96 60.37 76.10 30.60 60.19 74.94 30.27 60.68 77.19 29.57 59.34 77.76 29.07 3 0 17.26-999 ?-999 ?-999 ? O1 EDO B 1 mASN^B 215 60.33 76.49 31.88 60.77 77.37 32.07 58.86 76.59 33.80 59.28 77.69 34.19 59.70 75.69 32.90 60.71 74.91 33.73 2 0 18.74-999 ?-999 ?-999 ? O1 EDO B 1 mLEU^B 216 57.65 76.10 34.09 57.45 75.25 33.61 56.57 75.86 36.26 56.60 74.61 36.14 56.70 76.74 35.03 55.31 76.90 34.39 3 0 20.80-999 ?-999 ?-999 ? O1 EDO B 1 mALA^B 217 56.47 76.50 37.42 56.55 77.50 37.33 54.97 76.47 39.28 54.73 77.67 39.16 56.25 75.85 38.71 57.43 76.08 39.65 2 0 22.41-999 ?-999 ?-999 ? O1 EDO B 1 mGLY^B 218 54.12 75.64 39.87 54.45 74.70 39.96 52.13 75.07 41.17 52.78 74.14 41.66 52.81 76.11 40.32-999.99-999.99-999.99 1 0 25.63-999 ?-999 ?-999 ? O1 EDO B 1 mGLN^B 219 50.82 75.21 41.29 50.44 75.95 40.74 48.97 73.47 41.45 48.31 72.63 42.09 50.02 74.35 42.18 49.32 75.22 43.24 2 0 29.34-999 ?-999 ?-999 ? O1 EDO B 1 mLYS^B 220 48.85 73.64 40.14 49.48 74.32 39.77 48.63 71.92 38.40 49.81 71.66 38.59 47.88 72.90 39.32 47.04 73.86 38.45 2 0 31.00-999 ?-999 ?-999 ? O1 EDO B 1 mARG^B 221 47.91 71.32 37.45 46.94 71.55 37.45 48.44 70.86 35.04 48.87 70.13 34.15 48.56 70.40 36.51 48.01 69.00 36.67 2 0 28.84-999 ?-999 ?-999 ? O1 EDO A 4 mGLU^B 222 47.81 72.01 34.82 47.43 72.44 35.64 47.79 74.11 33.56 47.51 74.71 34.60 47.70 72.61 33.50 46.35 72.23 32.86 2 0 25.51-999 ?-999 ?-999 ? O1 EDO A 4 mASN^B 223 48.13 74.72 32.42 48.45 74.11 31.70 47.91 76.53 30.79 48.58 75.95 29.91 48.02 76.13 32.26 49.21 76.87 32.87 2 0 23.80-999 ?-999 ?-999 ? O1 EDO A 4 mARG^B 224 47.03 77.48 30.53 46.48 77.78 31.32 47.85 79.18 29.01 47.56 80.30 29.39 46.89 78.03 29.19 45.45 78.44 28.94 2 0 20.88-999 ?-999 ?-999 ? O1 EDO A 4 mVAL^B 225 49.01 78.90 28.43 49.08 77.96 28.11 49.87 80.62 26.98 49.60 79.99 25.95 50.07 79.89 28.30 51.44 79.21 28.31 3 0 19.81-999 ?-999 ?-999 ? O1 EDO A 4 mARG^B 226 50.03 81.92 27.00 50.15 82.30 27.92 51.47 83.16 25.43 52.25 83.55 26.29 50.04 82.73 25.80 49.17 83.95 25.97 2 0 17.94-999 ?-999 ?-999 ? O1 EDO A 4 mLEU^B 227 51.81 83.03 24.17 51.13 82.53 23.63 52.72 84.58 22.53 51.96 84.29 21.60 53.06 83.56 23.62 53.95 82.44 23.05 3 0 16.36-999 ?-999 ?-999 ? O1 EDO A 4 mARG^B 228 53.19 85.81 22.69 53.62 85.98 23.58 54.45 87.04 21.03 55.43 87.19 21.74 53.08 86.80 21.64 52.53 88.13 22.14 2 0 16.15-999 ?-999 ?-999 ? O2 EDO B 8 mILE^B 229 54.50 87.03 19.70 53.64 86.80 19.26 55.38 88.61 18.19 54.52 88.64 17.29 55.71 87.33 18.95 56.14 86.21 18.00 3 0 12.88-999 ?-999 ?-999 ? O2 EDO B 8 mASP^B 230 56.02 89.69 18.60 56.66 89.51 19.35 56.32 91.09 16.63 57.30 90.45 16.28 55.80 91.00 18.03 56.49 92.09 18.85 2 0 10.49-999 ?-999 ?-999 ? O2 EDO B 8 mLYS^B 231 55.64 91.90 15.81 54.96 92.48 16.25 57.34 92.38 14.03 57.78 92.17 12.91 55.92 91.90 14.39 54.88 92.73 13.65 2 0 9.24-999 ?-999 ?-999 ? O2 EDO B 8 mGLU^B 232 58.04 93.04 14.95 57.54 93.21 15.81 60.37 92.24 14.63 61.50 92.41 14.20 59.42 93.44 14.71 59.92 94.42 15.77 2 0 5.45-999 ?-999 ?-999 ? O2 EDO B 8 mSER^B 233 59.92 91.06 15.07 58.97 91.05 15.39 61.10 89.47 13.65 60.25 89.55 12.77 60.76 89.88 15.07 60.08 88.72 15.82 2 0 6.76-999 ?-999 ?-999 ? O2 EDO B 8 mTYR^B 234 62.34 89.06 13.45 62.93 89.09 14.26 64.07 87.75 12.33 64.73 87.79 13.36 62.80 88.60 12.14 63.07 89.81 11.22 3 0 7.33-999 ?-999 ?-999 ? O2 EDO B 8s mPHE^B 235 64.40 86.99 11.29 63.77 87.04 10.51 66.19 86.23 9.87 65.50 86.00 8.88 65.58 86.18 11.28 65.19 84.74 11.65 3 0 7.63-999 ?-999 ?-999 ? O2 EDO B 5 mGLU^B 236 67.50 86.49 9.81 67.91 86.68 10.70 69.51 85.65 8.70 70.21 85.74 9.72 68.25 86.51 8.55 68.64 87.95 8.21 2 0 8.02-999 ?-999 ?-999 ? O2 EDO B 5 mLEU^B 237 69.80 84.86 7.67 69.12 84.91 6.94 71.69 84.25 6.28 71.06 84.20 5.23 70.99 83.99 7.60 70.58 82.52 7.70 3 0 10.53-999 ?-999 ?-999 ? O2 EDO B 5 mTYR^B 238 72.99 84.55 6.35 73.35 84.54 7.28 74.96 83.86 5.12 75.66 83.67 6.12 73.83 84.85 5.20 74.47 86.22 5.34 3 0 12.26-999 ?-999 ?-999 ? C2 EDO B 5 mGLU^B 239 75.17 83.27 3.95 74.43 83.37 3.28 77.50 83.51 3.26 77.34 84.33 2.31 76.40 82.54 3.68 76.14 81.44 2.64 2 0 15.56-999 ?-999 ?-999 ? C2 EDO B 5 mGLN^B 240 78.61 83.50 4.00 78.66 82.75 4.66 80.52 84.18 2.62 80.84 83.05 2.44 79.64 84.51 3.82 80.50 84.61 5.07 2 0 15.80-999 ?-999 ?-999 ? O1 EDO B 5 mSER^B 241 80.92 85.20 1.86 80.52 86.07 2.15 83.15 84.41 1.13 83.75 84.85 2.11 81.84 85.06 0.72 82.14 86.46 0.14 2 0 18.69-999 ?-999 ?-999 ? O1 EDO B 5