HEADER UNKNOWN FUNCTION 31-AUG-07 2R4I COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CYTOPHAGA HUTCHINSONII ATCC 33406; SOURCE 3 ORGANISM_TAXID: 269798; SOURCE 4 STRAIN: NCIMB 9469; SOURCE 5 GENE: YP_678039.1, CHU_1428; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 90 8 HET MSE B 1 8 HET MSE B 90 8 HET MSE C 90 8 HET MSE D 90 13 HET CIT A 123 13 HET IPA A 124 4 HET IPA A 125 4 HET IPA A 126 4 HET IPA A 127 4 HET IPA B 123 4 HET IPA B 124 4 HET GOL B 125 6 HET GOL B 126 6 HET IPA C 123 4 HET IPA D 123 4 SITE 1 AC1 10 ARG A 4 LYS A 12 SER A 66 ASP A 67 SITE 1 AC2 5 ILE A 7 LEU A 8 CYS A 10 GLU A 11 SITE 1 AC3 6 ILE A 7 TRP A 111 IPA A 124 HOH A 170 SITE 1 AC4 2 PRO A 39 HOH A 186 SITE 1 AC5 3 ASP A 49 TYR A 53 HOH A 141 SITE 1 AC6 3 ASP C 49 TYR C 53 HOH C 214 SITE 1 AC7 4 HIS B 31 PHE B 107 LYS B 112 HOH B 141 SITE 1 AC8 6 GLN D 19 ASN D 21 ALA D 59 LEU D 60 SITE 1 AC9 3 MSE A 1 PHE B 98 TYR B 100 SITE 1 BC1 7 PHE B 36 ASP B 49 TYR B 53 TYR B 100 SITE 1 BC2 8 ARG A 71 ASP B 32 THR B 45 LYS B 46 mGLY.A 0 37.61 21.94 50.18 37.17 21.07 50.40 39.50 23.06 48.96 39.71 22.02 48.27 38.27 23.24 49.84-999.99-999.99-999.99 1 0 13.16-999 ?-999 ?-999 ? O2 CIT A 123 mMETA 1 40.32 24.11 48.94 40.00 24.90 49.46 42.72 24.25 49.19 42.81 25.26 49.88 41.55 24.10 48.21 41.54 25.25 47.20 2 0 -11.88-999 ?-999 ?-999 ? O2 CIT A 123s mASN~A 2 43.64 23.29 49.18 43.45 22.57 48.51 46.10 23.68 49.34 46.05 23.93 48.13 44.83 23.30 50.08 44.94 21.96 50.84 2 0 10.31-999 ?-999 ?-999 ? O2 CIT A 123 mGLN~A 3 47.23 23.72 50.04 47.13 23.46 51.00 48.96 23.16 48.34 49.49 23.57 47.33 48.51 24.13 49.44 49.59 24.36 50.51 2 0 8.28-999 ?-999 ?-999 ? O2 IPA A 125 mARG~A 4 48.73 21.87 48.56 48.35 21.65 49.45 48.25 21.17 46.27 48.82 21.11 45.18 49.04 20.89 47.54 48.75 19.47 48.03 2 0 -7.53-999 ?-999 ?-999 ? O7 CIT A 123s mASP~A 5 46.94 21.44 46.40 46.58 21.42 47.33 46.74 22.94 44.46 46.70 23.00 43.23 46.15 21.75 45.22 44.68 22.05 45.58 2 0 7.48-999 ?-999 ?-999 ? O4 CIT A 123 mVAL~A 6 47.20 23.94 45.20 47.11 23.80 46.19 49.07 24.78 43.80 49.20 25.12 42.63 47.80 25.13 44.57 48.07 26.24 45.63 3 0 6.02-999 ?-999 ?-999 ? O2 IPA A 125 mILE~A 7 49.96 24.06 44.46 49.66 23.86 45.39 51.04 22.80 42.63 51.75 23.03 41.65 51.24 23.60 43.91 52.01 22.71 44.96 3 0 3.62-999 ?-999 ?-999 ? C1 IPA A 125s mLEU~A 8 50.07 21.89 42.65 49.54 21.90 43.50 48.77 21.52 40.50 48.40 20.83 39.56 49.81 20.99 41.50 49.35 19.61 42.01 3 0 -3.61-999 ?-999 ?-999 ? O2 IPA A 124s mASP~A 9 48.34 22.77 40.65 48.77 23.28 41.39 47.69 23.22 38.28 46.89 22.76 37.47 47.31 23.33 39.78 47.08 24.79 40.16 2 0 4.63-999 ?-999 ?-999 ? O2 IPA A 124 mCYH~A 10 48.93 23.58 37.95 49.51 23.87 38.71 49.51 22.10 36.06 49.18 21.83 34.88 49.34 23.52 36.55 50.53 24.40 36.27 2 0 -3.50-999 ?-999 ?-999 ? O2 IPA A 124s mGLU~A 11 49.99 21.21 36.93 50.34 21.61 37.78 48.59 19.28 36.25 48.44 18.66 35.20 49.97 19.77 36.63 50.53 18.88 37.76 2 0 -3.91-999 ?-999 ?-999 ? O2 IPA A 124s mLYS~A 12 47.56 19.64 37.03 47.78 20.25 37.79 45.65 19.76 35.47 45.00 19.06 34.71 46.21 19.16 36.77 45.32 19.39 37.99 2 0 -6.77-999 ?-999 ?-999 ? O2 IPA A 124s mLYS~A 13 45.91 21.04 35.24 46.38 21.51 35.98 46.20 20.97 32.78 45.57 20.79 31.72 45.52 21.66 33.97 45.84 23.16 33.98 2 0 7.95-999 ?-999 ?-999 ? O2 IPA A 124 mLEU~A 14 47.47 20.58 32.93 47.87 20.79 33.82 47.51 18.55 31.56 47.24 18.23 30.42 48.17 19.91 31.85 49.67 19.73 32.17 3 0 7.20-999 ?-999 ?-999 ? C3 IPA A 127 mLEU~A 15 47.28 17.75 32.61 47.54 18.12 33.50 45.27 16.50 31.75 44.92 15.70 30.87 46.68 16.43 32.39 46.69 15.61 33.67 3 0 8.16-999 ?-999 ?-999 ? C3 IPA A 127 mTHR~A 16 44.49 17.49 32.18 44.90 18.03 32.91 43.27 18.15 30.11 42.50 17.66 29.28 43.15 17.74 31.60 42.43 18.82 32.42 2 0 10.54-999 ?-999 ?-999 ? C3 IPA A 127 mALA~A 17 44.27 19.00 29.81 44.83 19.25 30.59 44.94 18.33 27.51 44.49 18.25 26.36 44.50 19.49 28.42 45.52 20.64 28.40 2 0 8.44-999 ?-999 ?-999 ? C3 IPA A 127 mILE~A 18 45.77 17.42 28.05 46.08 17.64 28.97 44.98 15.32 27.04 44.75 14.88 25.92 46.18 16.21 27.33 47.32 15.46 28.12 3 0 6.40-999 ?-999 ?-999 ? C3 IPA A 127 mGLN~A 19 44.18 15.10 28.08 44.46 15.57 28.91 41.97 14.74 26.97 41.33 13.96 26.29 43.01 14.23 27.97 42.41 14.03 29.34 2 0 9.75-999 ?-999 ?-999 ? O2 IPA A 127 mASN~A 20 41.83 16.06 26.86 42.46 16.58 27.43 41.41 17.33 24.73 40.65 18.03 24.05 40.85 16.68 26.01 40.09 17.72 26.84 2 0 11.65-999 ?-999 ?-999 ? C3 IPA A 127 mASN.A 21 42.69 17.13 24.41 43.19 16.54 25.04 43.11 19.24 23.20 42.79 19.83 22.15 43.31 17.73 23.22 42.80 17.10 21.91 2 0 9.79-999 ?-999 ?-999 ? C3 IPA A 127 mASP~A 22 43.28 19.87 24.38 43.53 19.29 25.15 44.41 21.94 24.03 45.26 22.30 24.85 43.12 21.30 24.48 42.75 21.69 25.92 2 0 10.41-999 ?-999 ?-999 ? C3 IPA A 127 mVAL~A 23 44.54 22.14 22.72 43.76 21.85 22.17 46.00 24.15 22.68 47.13 24.51 22.89 45.75 22.74 22.17 45.73 22.67 20.59 3 0 9.75-999 ?-999 ?-999 ? C3 IPA A 127 mGLU~A 24 44.94 24.92 22.94 44.06 24.47 22.78 45.73 26.33 24.78 46.61 27.15 25.03 45.06 26.30 23.40 43.69 27.02 23.40 2 0 12.11-999 ?-999 ?-999 ? C3 IPA A 127 mSER~A 25 45.32 25.42 25.66 44.57 24.84 25.33 47.40 24.77 26.92 48.26 25.29 27.61 45.96 25.30 26.99 45.14 24.45 27.95 2 0 10.32-999 ?-999 ?-999 ? C3 IPA A 127 mLEU~A 26 47.64 23.79 26.07 46.83 23.45 25.60 49.97 24.41 25.39 51.10 24.48 25.85 49.02 23.30 25.86 49.06 22.11 24.89 3 0 6.97-999 ?-999 ?-999 ? C3 IPA A 127 mGLU~A 27 49.50 25.34 24.54 48.54 25.20 24.29 50.83 27.35 25.20 51.91 27.90 25.13 50.35 26.45 24.05 49.66 27.26 22.92 2 0 9.76-999 ?-999 ?-999 ? C3 IPA A 127 mVAL~A 28 49.99 27.51 26.23 49.13 27.02 26.12 51.17 27.59 28.44 52.04 28.18 29.06 50.30 28.33 27.39 48.99 28.82 28.05 3 0 11.26-999 ?-999 ?-999 ? C3 IPA A 127 mLEU~A 29 50.89 26.31 28.64 50.20 25.94 28.02 52.94 25.04 29.31 53.69 24.69 30.20 51.55 25.54 29.67 50.67 24.33 30.02 3 0 8.81-999 ?-999 ?-999 ? C3 IPA A 127 mLEU^A 30 53.19 24.88 28.03 52.42 25.11 27.43 55.31 25.55 27.05 54.83 26.40 26.31 54.48 24.39 27.54 54.27 23.39 26.39 3 0 7.43-999 ?-999 ?-999 ? C3 IPA A 127 mHIS^A 31 56.56 25.60 27.50 56.78 24.87 28.15 58.02 26.34 25.64 58.33 25.18 25.30 57.52 26.64 27.06 58.69 26.72 28.05 3 0 10.63-999 ?-999 ?-999 ? C3 IPA A 127 mASP^A 32 58.11 27.38 24.80 57.84 28.25 25.20 59.87 26.44 23.26 60.05 25.74 22.29 58.56 27.23 23.42 58.70 28.62 22.78 2 0 12.10-999 ?-999 ?-999 ? C3 IPA A 127 mASP^A 33 60.77 26.58 24.23 60.44 27.12 25.00 62.32 24.75 24.97 63.46 24.41 25.30 62.11 26.00 24.16 63.11 27.09 24.57 2 0 13.24-999 ?-999 ?-999 ? C3 IPA A 127 mLEU^A 34 61.24 24.05 25.31 60.36 24.43 25.02 62.03 21.71 25.22 62.04 21.76 23.96 61.40 22.83 26.04 60.05 22.32 26.56 3 0 10.38-999 ?-999 ?-999 ? C1 IPA A 127 mLEU^A 35 62.57 20.70 25.91 62.70 20.90 26.88 62.29 18.31 26.13 62.29 18.36 27.35 62.93 19.43 25.31 64.43 19.18 25.30 3 0 9.81-999 ?-999 ?-999 ? C1 IPA A 127 mPHE^A 36 61.73 17.34 25.42 61.73 17.50 24.43 61.88 14.92 25.49 62.22 14.87 24.32 61.16 16.15 26.02 59.70 15.91 25.60 3 0 7.13-999 ?-999 ?-999 ? C1 IPA A 127 mILE.A 37 62.13 13.93 26.33 61.93 14.16 27.29 61.51 11.62 26.04 60.85 11.55 27.09 62.65 12.63 25.89 63.88 12.11 26.70 3 0 8.21-999 ?-999 ?-999 ? C3 IPA A 126 mILE.A 38 61.27 10.84 24.99 61.88 11.02 24.22 60.88 8.40 25.06 62.11 8.25 24.93 60.22 9.80 24.98 59.22 10.01 23.80 3 0 4.84-999 ?-999 ?-999 ? C3 IPA A 126 mPRO.A 39 60.08 7.35 25.28 59.10 7.54 25.33 61.63 5.46 24.33 62.55 4.68 24.64 60.69 6.01 25.42 59.48 5.11 25.67 3 0 -5.98-999 ?-999 ?-999 ? C3 IPA A 126s mSER.A 40 61.41 5.87 23.08 60.60 6.45 22.97 63.69 6.13 22.10 64.61 5.74 21.36 62.29 5.50 21.99 61.67 6.02 20.70 2 0 7.99-999 ?-999 ?-999 ? C1 IPA A 126 mGLY.A 41 63.83 7.13 22.97 63.01 7.31 23.51 65.07 9.12 22.25 66.06 9.84 22.24 65.06 7.88 23.14-999.99-999.99-999.99 1 0 9.74-999 ?-999 ?-999 ? C3 IPA A 126 mGLU.A 42 64.00 9.38 21.49 63.27 8.70 21.55 63.73 11.82 21.53 63.09 11.74 22.59 63.94 10.57 20.66 62.82 10.48 19.62 2 0 9.51-999 ?-999 ?-999 ? C3 IPA A 126 mTHR^A 43 64.29 12.94 21.05 64.80 12.81 20.20 63.11 15.02 20.89 63.24 15.20 19.66 64.19 14.25 21.68 65.55 14.98 21.69 2 0 10.67-999 ?-999 ?-999 ? C3 IPA A 126 mVAL^A 44 62.06 15.42 21.59 62.15 15.24 22.57 60.73 17.46 21.50 60.94 17.76 22.67 60.87 16.03 21.03 59.61 15.19 21.43 3 0 9.16-999 ?-999 ?-999 ? C1 IPA A 127 mTHR~A 45 60.31 18.34 20.58 60.16 17.95 19.68 58.62 20.05 21.15 57.74 19.23 20.88 60.10 19.73 20.87 60.60 20.60 19.69 2 0 9.69-999 ?-999 ?-999 ? C1 IPA A 127 mLYS~A 46 58.36 21.26 21.63 59.17 21.82 21.77 56.10 21.56 20.67 55.02 20.99 20.73 56.98 21.68 21.93 56.94 23.13 22.44 2 0 7.90-999 ?-999 ?-999 ? C3 IPA A 127 mGLU~A 47 56.58 22.06 19.54 57.50 22.45 19.62 55.40 20.63 17.85 54.28 20.40 17.41 55.77 22.02 18.29 56.42 22.72 17.13 2 0 10.19-999 ?-999 ?-999 ? C3 IPA A 127 mTHR~A 48 56.35 19.71 17.95 57.23 20.04 18.29 55.06 17.70 18.50 54.12 17.05 18.01 56.10 18.34 17.58 57.40 17.57 17.58 2 0 9.42-999 ?-999 ?-999 ? O2 IPA A 127 mASP~A 49 55.23 17.92 19.81 56.04 18.47 20.02 52.90 17.89 20.58 51.98 17.10 20.47 54.33 17.39 20.82 54.83 17.78 22.22 2 0 -5.66-999 ?-999 ?-999 ? O2 IPA A 127s mILE~A 50 52.75 19.20 20.46 53.61 19.72 20.52 50.80 19.40 18.92 49.61 19.13 18.88 51.44 19.81 20.27 51.51 21.35 20.43 3 0 6.97-999 ?-999 ?-999 ? C3 IPA A 127 mALA~A 51 51.59 19.31 17.86 52.55 19.54 18.05 50.36 17.55 16.57 49.36 17.38 15.86 51.08 18.91 16.55 52.21 18.91 15.53 2 0 9.94-999 ?-999 ?-999 ? O2 IPA A 127 mALA~A 52 50.85 16.62 17.41 51.67 16.92 17.90 48.79 15.42 18.14 47.90 14.73 17.70 50.24 15.28 17.58 51.07 14.40 18.46 2 0 8.33-999 ?-999 ?-999 ? O2 IPA A 127 mTYR~A 53 48.59 16.33 19.10 49.43 16.80 19.39 46.34 17.37 18.68 45.14 17.10 18.61 47.24 16.61 19.67 47.35 17.41 21.00 3 0 -8.04-999 ?-999 ?-999 ? O2 IPA A 127s mSER~A 54 46.91 18.32 17.93 47.88 18.44 18.12 45.65 18.25 15.78 44.57 18.50 15.26 46.17 19.10 16.93 47.03 20.18 16.28 2 0 11.44-999 ?-999 ?-999 ? O2 IPA A 127 mSER~A 55 46.44 17.26 15.39 47.25 17.12 15.96 45.08 15.36 14.44 44.72 14.68 13.48 46.13 16.46 14.22 47.43 15.86 13.65 2 0 13.10-999 ?-999 ?-999 ? O2 IPA A 127 mGLY.A 56 44.57 15.19 15.66 44.90 15.84 16.35 44.32 12.75 16.11 43.65 11.71 16.18 43.62 14.10 15.94-999.99-999.99-999.99 1 0 13.12-999 ?-999 ?-999 ? O2 IPA A 127 mLYS.A 57 45.65 12.77 16.20 46.04 13.69 16.20 46.42 10.91 17.68 46.70 9.72 17.80 46.46 11.56 16.28 47.89 11.91 15.90 2 0 11.62-999 ?-999 ?-999 ? O2 IPA A 127 mILE^A 58 46.06 11.70 18.70 45.85 12.64 18.42 44.51 11.33 20.60 43.88 12.38 20.51 45.97 11.25 20.09 46.90 12.10 20.97 3 0 9.31-999 ?-999 ?-999 ? O2 IPA A 127 mALA^A 59 43.99 10.21 21.13 44.63 9.44 21.11 42.65 9.33 23.01 42.29 8.15 23.06 42.62 10.11 21.68 41.68 9.44 20.68 2 0 11.67-999 ?-999 ?-999 ? O2 IPA A 127 mLEU^A 60 43.09 10.01 24.07 43.30 10.97 23.86 41.95 9.58 26.21 41.42 10.68 26.30 43.24 9.42 25.42 44.42 10.07 26.17 3 0 10.37-999 ?-999 ?-999 ? O2 IPA A 126 mARG^A 61 41.42 8.47 26.74 41.97 7.65 26.58 40.30 8.97 28.91 39.42 9.68 29.43 40.15 8.48 27.49 39.47 7.11 27.51 2 0 13.47-999 ?-999 ?-999 ? O2 IPA A 126 mALA^A 62 41.41 8.59 29.54 42.05 8.03 29.02 43.17 9.15 31.04 44.00 8.41 30.40 41.65 8.98 30.87 41.06 7.93 31.84 2 0 12.73-999 ?-999 ?-999 ? O3 CIT A 123 mVAL^A 63 43.52 10.15 31.89 42.74 10.63 32.29 44.97 10.71 33.73 44.68 11.81 34.19 44.90 10.49 32.20 45.36 11.72 31.40 3 0 10.38-999 ?-999 ?-999 ? O3 CIT A 123 mVAL^A 64 45.39 9.68 34.47 45.74 8.92 33.92 46.75 9.63 36.61 47.49 8.68 36.35 45.35 9.66 35.95 44.60 8.38 36.43 3 0 7.18-999 ?-999 ?-999 ? O3 CIT A 123 mPRO^A 65 47.06 10.60 37.45 46.35 11.30 37.55 48.25 9.93 39.52 47.17 9.85 40.17 48.33 10.65 38.17 48.55 12.13 38.43 3 0 5.25-999 ?-999 ?-999 ? C4 CIT A 123 mSER^A 66 49.40 9.42 39.94 50.12 9.45 39.25 51.05 8.96 41.69 51.92 9.04 40.84 49.59 8.88 41.29 49.09 7.44 41.38 2 0 -3.68-999 ?-999 ?-999 ? O5 CIT A 123s mASP^A 67 51.31 9.02 42.99 50.49 9.08 43.57 53.55 10.16 43.15 54.75 10.04 42.88 52.67 8.98 43.52 53.36 7.64 43.15 2 0 -3.75-999 ?-999 ?-999 ? O6 CIT A 123s mTYR^A 68 52.96 11.36 43.15 51.97 11.37 43.30 54.94 12.62 43.96 54.74 12.36 45.17 53.78 12.56 42.95 52.99 13.88 43.13 3 0 -3.71-999 ?-999 ?-999 ? O6 CIT A 123s mILE^A 69 56.10 12.99 43.44 56.08 13.00 42.45 57.64 14.74 43.68 57.83 14.90 42.46 57.29 13.36 44.21 58.45 12.34 44.12 3 0 6.92-999 ?-999 ?-999 ? O6 CIT A 123 mILE^A 70 57.63 15.74 44.57 57.49 15.43 45.51 59.02 17.78 44.91 59.17 17.56 46.12 57.81 17.15 44.23 56.55 17.93 44.68 3 0 7.58-999 ?-999 ?-999 ? C3 IPA A 124 mARG^A 71 59.78 18.62 44.20 59.53 18.68 43.23 60.75 20.80 44.25 60.64 21.02 43.05 60.87 19.37 44.78 62.23 18.78 44.42 2 0 -7.23-999 ?-999 ?-999 ? O3 GOL B 126s mILE^A 72 60.71 21.74 45.15 60.71 21.39 46.08 62.05 23.77 44.94 62.68 23.69 46.01 60.66 23.17 44.80 59.60 23.95 45.65 3 0 6.60-999 ?-999 ?-999 ? C1 IPA A 125 mILE^A 73 62.58 24.36 43.86 61.97 24.41 43.08 63.84 26.30 43.25 63.78 26.46 42.04 63.93 24.89 43.83 64.90 23.96 42.99 3 0 8.24-999 ?-999 ?-999 ? C3 IPA B 123 mHIS.A 74 63.78 27.30 44.11 63.80 27.02 45.07 62.42 28.85 42.76 61.32 28.58 43.22 63.68 28.68 43.66 65.01 29.15 43.05 3 0 9.05-999 ?-999 ?-999 ? C3 IPA B 123 mASP.A 75 62.59 29.29 41.52 63.55 29.45 41.30 61.11 28.27 39.75 60.40 28.40 38.75 61.48 29.50 40.58 61.82 30.63 39.63 2 0 8.45-999 ?-999 ?-999 ? C2 IPA A 125 mTHR^A 76 61.51 27.09 40.23 61.95 27.13 41.13 60.71 24.77 40.41 61.04 24.67 41.61 61.33 25.84 39.51 62.72 25.34 39.00 2 0 7.88-999 ?-999 ?-999 ? C1 IPA A 124 mVAL^A 77 59.77 24.01 39.85 59.51 24.33 38.94 59.55 21.59 39.63 59.30 21.55 38.44 59.17 22.82 40.48 57.67 22.95 40.68 3 0 5.45-999 ?-999 ?-999 ? C3 IPA A 124 mVAL^A 78 60.21 20.62 40.27 60.39 20.84 41.23 59.62 18.31 40.15 59.43 18.18 41.37 60.63 19.36 39.62 62.09 18.97 39.99 3 0 7.07-999 ?-999 ?-999 ? C3 IPA A 124 mVAL^A 79 58.98 17.60 39.21 59.28 17.81 38.28 58.26 15.27 38.84 58.68 15.20 37.69 57.95 16.61 39.47 56.62 17.15 38.86 3 0 6.43-999 ?-999 ?-999 ? C3 IPA A 124 mSER^A 80 58.09 14.21 39.63 57.90 14.45 40.58 56.81 12.20 39.57 56.40 12.31 40.73 58.16 12.83 39.19 59.30 12.08 39.88 2 0 9.42-999 ?-999 ?-999 ? O6 CIT A 123 mVAL^A 81 56.18 11.51 38.62 56.70 11.41 37.77 54.50 9.81 37.92 55.01 9.72 36.80 54.83 10.97 38.84 53.81 12.15 38.63 3 0 7.28-999 ?-999 ?-999 ? O6 CIT A 123 mASN^A 82 53.69 8.87 38.43 53.53 8.96 39.42 51.89 8.38 36.89 51.05 8.98 37.52 53.10 7.81 37.60 52.55 6.66 38.48 2 0 8.48-999 ?-999 ?-999 ? O5 CIT A 123 mILE^A 83 51.80 8.19 35.58 52.61 7.75 35.19 50.05 7.36 34.06 50.77 6.72 33.28 50.62 8.58 34.80 50.94 9.72 33.78 3 0 9.49-999 ?-999 ?-999 ? O2 IPA A 126 mGLU^A 84 48.78 7.03 34.29 48.34 7.54 35.02 47.64 6.61 32.22 46.90 7.61 32.22 48.10 6.00 33.52 46.84 5.49 34.21 2 0 9.63-999 ?-999 ?-999 ? O2 IPA A 126 mILE^A 85 48.07 6.02 31.12 48.65 5.23 31.31 46.89 5.38 29.14 47.35 4.24 28.96 47.72 6.48 29.78 48.99 6.78 28.96 3 0 7.16-999 ?-999 ?-999 ? O2 IPA A 126 mLYS^A 86 45.63 5.70 28.86 45.39 6.63 29.13 44.01 5.43 27.03 43.38 6.48 27.16 44.68 4.78 28.22 43.63 4.39 29.21 2 0 9.67-999 ?-999 ?-999 ? O2 IPA A 126 mGLY^A 87 44.15 4.81 25.87 44.71 3.98 25.90 44.29 5.05 23.45 45.12 4.15 23.44 43.49 5.33 24.68-999.99-999.99-999.99 1 0 10.39-999 ?-999 ?-999 ? O2 IPA A 126 mGLU^A 88 44.01 5.82 22.41 43.31 6.51 22.58 45.73 6.74 21.03 45.49 7.89 21.37 44.69 5.68 21.14 43.68 5.74 19.99 2 0 10.20-999 ?-999 ?-999 ? O2 IPA A 126 mTYR^A 89 46.90 6.31 20.58 46.93 5.33 20.40 48.52 6.71 19.00 49.17 5.67 18.88 48.03 7.16 20.38 49.02 6.90 21.50 3 0 7.70-999 ?-999 ?-999 ? C1 IPA A 126 mMETA 90 48.16 7.45 17.96 47.67 8.29 18.22 47.71 5.71 16.31 46.50 5.63 16.55 48.46 7.08 16.58 50.00 7.06 16.33 2 0 9.85-999 ?-999 ?-999 ? C1 IPA A 126 mGLU.A 91 48.42 4.67 15.82 49.36 4.92 15.59 47.83 2.54 16.97 47.13 1.53 17.08 47.87 3.30 15.65 48.76 2.34 14.83 2 0 11.37-999 ?-999 ?-999 ? C1 IPA A 126 mHIS^A 92 48.65 2.98 17.93 49.10 3.85 17.71 47.80 2.49 20.22 47.51 3.63 20.58 48.87 2.26 19.18 50.22 2.63 19.78 3 0 8.74-999 ?-999 ?-999 ? C1 IPA A 126 mTHR^A 93 47.22 1.38 20.69 47.52 0.55 20.23 47.11 1.24 23.05 47.93 0.31 23.16 46.26 1.39 21.77 45.26 0.25 21.61 2 0 10.10-999 ?-999 ?-999 ? C1 IPA A 126 mLEU^A 94 46.96 2.20 23.95 46.30 2.90 23.68 46.74 1.95 26.38 45.56 2.27 26.35 47.68 2.23 25.21 48.34 3.59 25.42 3 0 8.15-999 ?-999 ?-999 ? O2 IPA A 126 mASP^A 95 47.29 1.27 27.39 48.23 0.98 27.19 47.81 0.60 29.58 47.96 -0.55 30.05 46.64 0.96 28.65 45.62 -0.17 28.49 2 0 10.17-999 ?-999 ?-999 ? O2 IPA A 126 mASN^A 96 48.65 1.61 29.80 48.31 2.49 29.46 50.27 2.67 31.30 49.76 3.80 31.05 49.93 1.45 30.46 51.05 1.34 29.39 2 0 8.73-999 ?-999 ?-999 ? O2 IPA A 126 mTHR^A 97 51.17 2.48 32.25 51.47 1.53 32.32 53.07 3.94 32.66 53.87 3.09 32.21 51.69 3.56 33.10 51.71 3.12 34.61 2 0 8.71-999 ?-999 ?-999 ? O2 IPA A 126 mPHE^A 98 53.35 5.24 32.70 52.56 5.81 32.92 55.09 6.60 33.60 54.23 7.25 34.22 54.70 5.76 32.44 54.78 6.59 31.15 3 0 7.10-999 ?-999 ?-999 ? O2 IPA A 126 mARG^A 99 56.38 6.65 33.89 56.94 6.03 33.35 57.32 8.85 34.22 58.25 8.83 33.42 56.90 7.56 34.92 58.07 6.97 35.76 2 0 9.76-999 ?-999 ?-999 ? O2 IPA A 126 mTYR^A 100 56.59 9.94 34.49 55.83 9.79 35.12 57.76 12.07 34.82 57.53 12.09 36.01 56.89 11.23 33.91 55.63 12.03 33.58 3 0 8.38-999 ?-999 ?-999 ? C1 IPA A 127 mLEU^A 101 58.77 12.71 34.23 58.96 12.39 33.30 59.08 15.04 34.13 59.08 15.07 32.91 59.53 13.76 34.85 61.03 13.57 34.62 3 0 9.47-999 ?-999 ?-999 ? C1 IPA A 127 mARG^A 102 58.76 16.07 34.90 58.70 15.84 35.87 59.22 18.47 35.21 59.27 18.37 36.46 58.52 17.43 34.35 57.03 17.75 34.19 2 0 8.09-999 ?-999 ?-999 ? C3 IPA A 124 mVAL^A 103 59.79 19.47 34.54 59.78 19.36 33.55 59.59 21.84 34.74 59.49 22.14 33.54 60.40 20.62 35.18 61.89 20.76 34.82 3 0 7.85-999 ?-999 ?-999 ? C3 IPA A 124 mTRP^A 104 59.02 22.53 35.74 59.19 22.17 36.65 59.01 24.92 36.04 59.58 24.90 37.12 58.22 23.69 35.54 56.95 23.63 36.36 3 0 5.57-999 ?-999 ?-999 ? C1 IPA A 124 mLYS^A 105 58.93 26.02 35.29 58.39 25.89 34.46 58.52 28.41 35.65 57.68 28.51 34.75 59.55 27.28 35.65 60.67 27.60 34.65 2 0 7.39-999 ?-999 ?-999 ? C1 IPA A 124 mLEU^A 106 58.61 29.33 36.62 59.36 29.16 37.27 58.28 31.57 35.90 59.22 32.22 36.33 57.69 30.46 36.73 57.49 30.81 38.23 3 0 7.86-999 ?-999 ?-999 ? C1 IPA A 124 mPHE^A 107 57.78 31.74 34.67 56.91 31.26 34.54 57.32 33.21 32.80 56.32 32.58 32.55 58.42 32.53 33.60 59.11 31.50 32.70 3 0 11.03-999 ?-999 ?-999 ? C1 IPA A 124 mASP.A 108 57.51 34.47 32.41 58.43 34.81 32.61 55.18 35.25 32.61 54.05 35.25 32.12 56.46 35.27 31.75 56.19 34.83 30.30 2 0 13.56-999 ?-999 ?-999 ? C1 IPA A 124 mGLY.A 109 55.37 35.23 33.93 56.34 35.22 34.19 53.45 34.00 35.08 52.48 34.04 35.80 54.30 35.23 34.90-999.99-999.99-999.99 1 0 11.61-999 ?-999 ?-999 ? C3 IPA A 125 mASN^A 110 53.80 32.90 34.44 54.65 33.00 33.91 53.93 30.45 34.65 55.08 30.50 34.22 53.03 31.65 34.48 52.26 31.52 33.16 2 0 8.79-999 ?-999 ?-999 ? C1 IPA A 124 mTRP^A 111 53.43 29.36 35.23 52.50 29.47 35.60 54.15 27.44 33.94 53.08 27.17 33.38 54.18 28.14 35.32 53.65 27.19 36.41 3 0 -5.41-999 ?-999 ?-999 ? C1 IPA A 124s mLYS^A 112 55.33 27.19 33.42 56.09 27.51 33.99 56.49 25.36 32.21 57.54 25.42 32.86 55.50 26.52 32.13 56.00 27.53 31.06 2 0 7.33-999 ?-999 ?-999 ? C1 IPA A 124 mVAL^A 113 56.19 24.27 31.49 55.29 24.28 31.04 58.26 23.48 30.48 58.06 23.87 29.32 57.08 23.15 31.38 56.37 21.91 30.75 3 0 8.17-999 ?-999 ?-999 ? C1 IPA A 124 mILE^A 114 59.46 23.38 31.01 59.43 23.14 31.98 61.47 22.32 29.86 62.38 22.40 29.07 60.69 23.59 30.25 61.64 24.59 30.98 3 0 10.84-999 ?-999 ?-999 ? C1 IPA A 127 mALA^A 115 61.15 21.17 30.48 60.38 21.24 31.11 61.04 18.77 30.79 60.26 18.94 31.73 61.85 19.93 30.26 63.22 19.98 30.96 2 0 9.39-999 ?-999 ?-999 ? C1 IPA A 127 mGLY^A 116 61.20 17.61 30.17 61.73 17.63 29.33 61.03 15.16 30.04 61.70 15.19 28.98 60.63 16.43 30.73-999.99-999.99-999.99 1 0 7.42-999 ?-999 ?-999 ? C1 IPA A 127 mSER^A 117 60.60 14.05 30.63 60.15 14.18 31.51 59.69 11.79 30.43 58.97 12.01 31.40 60.79 12.76 30.01 62.17 12.18 30.31 2 0 7.69-999 ?-999 ?-999 ? C1 IPA A 127 mCYH^A 118 59.53 10.77 29.59 60.19 10.77 28.84 59.21 8.39 29.76 59.89 8.04 28.78 58.50 9.73 29.75 57.54 9.79 28.53 2 0 6.00-999 ?-999 ?-999 ? C3 IPA A 126 mTHR^A 119 59.11 7.65 30.87 58.54 8.06 31.58 58.74 5.25 31.04 57.86 5.24 31.89 59.78 6.36 31.02 60.60 6.32 32.36 2 0 7.75-999 ?-999 ?-999 ? C2 IPA A 126 mALA^A 120 58.87 4.28 30.15 59.66 4.39 29.53 58.32 2.12 31.11 59.47 1.94 31.43 57.94 3.18 30.08 58.00 2.55 28.68 2 0 7.28-999 ?-999 ?-999 ? C2 IPA A 126 mILE.A 121 57.32 1.44 31.62 56.44 1.77 31.30 57.50 -0.95 31.69 56.49 -1.29 31.06 57.50 0.33 32.57 56.38 0.33 33.64 3 0 10.67-999 ?-999 ?-999 ? C2 IPA A 126 mGLY.A 122 58.68 -1.60 31.59 59.39 -1.18 32.15 59.23 -2.43 29.29 59.37 -1.26 28.83 58.91 -2.79 30.74-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? C1 IPA A 126 mMETB 1 84.04 32.75 27.80 84.48 33.59 28.12 81.87 31.73 27.30 81.31 32.20 28.30 83.37 31.50 27.32 83.71 30.34 28.25 2 0 22.15-999 ?-999 ?-999 ? C1 IPA B 123 mASN~B 2 81.21 31.41 26.17 81.79 31.05 25.45 78.98 30.56 26.89 79.57 29.57 27.33 79.75 31.60 26.06 79.26 31.67 24.60 2 0 21.82-999 ?-999 ?-999 ? C3 IPA B 123 mGLN~B 3 77.68 30.80 27.06 77.35 31.60 26.56 76.74 28.50 27.50 76.79 27.61 28.35 76.83 29.96 27.92 75.42 30.58 28.05 2 0 18.79-999 ?-999 ?-999 ? C3 IPA B 123 mARG~B 4 76.63 28.26 26.19 76.55 29.09 25.64 77.93 26.19 25.97 77.93 25.04 26.45 76.62 26.90 25.64 76.45 26.94 24.13 2 0 17.70-999 ?-999 ?-999 ? O1 GOL B 125 mASP~B 5 79.05 26.88 25.71 78.88 27.77 25.30 80.59 26.14 27.52 81.17 25.12 27.90 80.39 26.34 26.01 81.48 27.20 25.35 2 0 18.26-999 ?-999 ?-999 ? O1 GOL B 125 mVAL~B 6 80.03 27.03 28.36 79.58 27.81 27.93 79.41 25.52 30.24 79.99 24.73 31.00 80.10 26.82 29.82 79.55 28.03 30.63 3 0 16.89-999 ?-999 ?-999 ? O1 GOL B 125 mILE~B 7 78.20 25.27 29.73 77.86 25.98 29.10 78.16 22.81 29.55 78.18 21.78 30.23 77.46 24.06 30.08 76.00 24.11 29.60 3 0 13.43-999 ?-999 ?-999 ? O1 GOL B 125 mLEU~B 8 78.73 22.89 28.36 78.59 23.76 27.89 80.70 21.42 28.69 81.03 20.25 28.87 79.48 21.76 27.82 79.87 22.00 26.36 3 0 13.60-999 ?-999 ?-999 ? O1 GOL B 125 mASP~B 9 81.34 22.45 29.27 81.01 23.35 28.99 81.88 21.63 31.52 82.52 20.73 32.10 82.42 22.26 30.24 83.11 23.60 30.55 2 0 14.54-999 ?-999 ?-999 ? O1 GOL B 125 mCYH~B 10 80.74 22.12 32.01 80.39 22.91 31.51 79.78 20.00 32.98 80.00 19.15 33.85 80.11 21.50 33.20 78.83 22.24 33.57 2 0 11.69-999 ?-999 ?-999 ? O1 GOL B 125 mGLU~B 11 79.25 19.71 31.80 79.03 20.52 31.24 80.28 17.48 31.44 80.25 16.40 32.01 79.00 18.35 31.38 78.41 18.33 29.96 2 0 9.32-999 ?-999 ?-999 ? O1 GOL B 125 mLYS~B 12 81.39 17.97 30.87 81.25 18.87 30.45 83.15 16.97 32.29 83.60 15.84 32.59 82.67 17.25 30.86 83.71 18.05 30.05 2 0 11.78-999 ?-999 ?-999 ? O1 GOL B 125 mLYS~B 13 83.04 17.96 33.17 82.70 18.82 32.79 82.50 16.76 35.27 83.01 15.95 36.05 83.38 17.79 34.58 83.28 19.11 35.35 2 0 11.72-999 ?-999 ?-999 ? C2 GOL B 125 mLEU~B 14 81.19 16.80 35.01 80.93 17.55 34.40 80.55 14.42 35.10 80.62 13.49 35.92 80.24 15.82 35.56 78.79 16.15 35.20 3 0 7.92-999 ?-999 ?-999 ? C2 GOL B 125 mLEU~B 15 80.74 14.25 33.80 80.68 15.09 33.25 82.37 12.35 33.74 82.45 11.14 34.00 81.02 12.91 33.28 80.88 12.87 31.75 3 0 7.95-999 ?-999 ?-999 ? C2 GOL B 125 mTHR~B 16 83.39 13.21 33.87 83.17 14.12 33.53 84.51 12.44 35.94 85.09 11.45 36.37 84.69 12.86 34.46 85.69 14.03 34.39 2 0 10.91-999 ?-999 ?-999 ? O3 GOL B 125 mALA~B 17 83.69 13.17 36.70 83.27 13.94 36.22 82.81 11.44 38.24 83.21 10.62 39.08 83.46 12.82 38.12 82.61 13.91 38.84 2 0 8.80-999 ?-999 ?-999 ? O3 GOL B 125 mILE~B 18 81.83 11.18 37.39 81.64 11.95 36.78 82.00 8.75 37.01 81.97 7.72 37.70 81.09 9.91 37.35 79.93 9.97 36.30 3 0 6.38-999 ?-999 ?-999 ? O3 GOL B 125 mGLN~B 19 82.82 8.94 35.98 82.74 9.84 35.54 84.81 7.57 36.59 85.21 6.41 36.69 83.75 7.92 35.53 84.41 8.36 34.21 2 0 9.82-999 ?-999 ?-999 ? O3 GOL B 125 mASN~B 20 85.21 8.56 37.39 84.74 9.43 37.21 85.68 8.30 39.86 86.47 8.35 40.79 86.22 8.40 38.42 87.23 9.57 38.30 2 0 11.51-999 ?-999 ?-999 ? O3 GOL B 125 mASN.B 21 84.37 8.12 40.06 83.85 8.00 39.22 84.24 9.26 42.32 84.53 9.06 43.51 83.77 8.09 41.43 84.03 6.75 42.14 2 0 9.55-999 ?-999 ?-999 ? O3 GOL B 125 mASP~B 22 84.33 10.45 41.73 84.09 10.45 40.76 83.52 12.21 43.12 82.88 13.13 42.60 84.77 11.65 42.45 85.43 12.63 41.48 2 0 10.50-999 ?-999 ?-999 ? O3 GOL B 125 mVAL~B 23 83.23 11.66 44.30 83.90 11.00 44.62 82.03 13.46 45.59 80.96 14.07 45.77 82.01 12.03 45.04 81.69 11.01 46.17 3 0 9.48-999 ?-999 ?-999 ? O3 GOL B 125 mGLU~B 24 83.22 14.01 45.80 83.98 13.38 45.59 82.95 16.34 45.15 82.29 17.35 45.42 83.43 15.37 46.27 84.92 15.59 46.66 2 0 12.19-999 ?-999 ?-999 ? O3 GOL B 125 mSER~B 25 83.26 16.01 43.91 83.81 15.18 43.83 81.31 16.65 42.59 80.59 17.65 42.36 82.82 16.79 42.76 83.55 16.41 41.46 2 0 10.69-999 ?-999 ?-999 ? O3 GOL B 125 mLEU~B 26 80.81 15.42 42.68 81.50 14.71 42.82 78.55 15.94 43.65 77.44 16.42 43.38 79.35 15.19 42.57 79.02 13.70 42.60 3 0 7.30-999 ?-999 ?-999 ? O3 GOL B 125 mGLU~B 27 79.09 16.03 44.87 79.95 15.53 44.97 78.25 18.25 45.53 77.25 18.87 45.87 78.46 16.80 45.97 79.29 16.73 47.27 2 0 9.69-999 ?-999 ?-999 ? O2 IPA B 123 mVAL~B 28 79.19 18.80 44.78 79.96 18.20 44.58 78.23 20.36 43.04 77.51 21.35 42.93 79.08 20.19 44.30 80.47 20.84 44.04 3 0 8.08-999 ?-999 ?-999 ? C1 IPA B 123 mLEU~B 29 78.37 19.44 42.08 79.00 18.70 42.34 76.18 19.16 40.79 75.43 19.68 39.99 77.67 19.53 40.78 78.42 18.70 39.72 3 0 9.44-999 ?-999 ?-999 ? O3 GOL B 125 mLEU^B 30 75.78 18.27 41.69 76.52 17.90 42.25 73.74 18.73 42.94 74.32 18.94 44.02 74.39 17.86 41.86 74.31 16.40 42.26 3 0 7.79-999 ?-999 ?-999 ? O3 GOL B 125 mHIS^B 31 72.57 19.27 42.62 72.28 19.09 41.68 71.21 19.14 44.63 70.78 18.06 44.28 71.82 20.07 43.60 70.70 20.89 42.92 3 0 -5.83-999 ?-999 ?-999 ? C3 IPA B 123s mASP^B 32 71.17 19.54 45.90 71.55 20.46 46.05 69.21 18.21 46.73 68.88 17.12 47.18 70.62 18.72 46.98 70.62 19.48 48.31 2 0 -5.68-999 ?-999 ?-999 ? O1 GOL B 126s mASP^B 33 68.39 19.03 46.07 68.82 19.87 45.74 66.64 18.16 44.48 65.49 18.14 44.07 66.98 18.70 45.85 66.13 19.94 46.22 2 0 4.59-999 ?-999 ?-999 ? O3 GOL B 126 mLEU^B 34 67.62 17.62 43.77 68.52 17.64 44.20 66.46 15.80 42.52 66.36 15.15 43.58 67.31 17.06 42.46 68.60 16.76 41.73 3 0 5.99-999 ?-999 ?-999 ? O3 GOL B 126 mLEU^B 35 65.80 15.50 41.40 65.76 16.24 40.73 65.71 13.64 39.89 65.84 14.37 38.93 65.18 14.20 41.18 63.66 14.26 41.09 3 0 6.57-999 ?-999 ?-999 ? O3 GOL B 126 mPHE^B 36 66.01 12.35 39.88 65.93 11.89 40.77 65.52 10.44 38.43 65.14 9.74 39.40 66.42 11.66 38.68 67.89 11.26 38.79 3 0 -6.99-999 ?-999 ?-999 ? C1 GOL B 125s mILE.B 37 65.18 10.17 37.16 65.48 10.84 36.49 65.37 7.99 36.13 66.14 8.38 35.27 64.42 8.95 36.85 63.08 9.19 36.13 3 0 8.62-999 ?-999 ?-999 ? C3 IPA B 124 mILE.B 38 65.34 6.71 36.53 64.66 6.53 37.24 65.40 4.72 35.12 64.19 4.76 35.19 66.24 5.69 35.95 67.11 5.01 37.01 3 0 5.41-999 ?-999 ?-999 ? C3 IPA B 124 mPRO.B 39 66.05 3.85 34.29 67.05 3.86 34.34 64.15 2.11 33.97 63.17 1.87 33.28 65.27 2.98 33.40 66.35 2.15 32.68 3 0 6.47-999 ?-999 ?-999 ? C3 IPA B 124 mSER.B 40 64.27 1.72 35.25 65.11 2.01 35.70 61.98 1.77 36.25 60.97 1.20 36.67 63.24 0.94 35.92 63.78 0.41 37.25 2 0 -8.75-999 ?-999 ?-999 ? C3 IPA B 124s mGLY.B 41 62.06 3.09 36.07 62.90 3.41 35.65 61.12 4.53 37.87 60.33 5.40 38.26 60.99 3.97 36.47-999.99-999.99-999.99 1 0 10.45-999 ?-999 ?-999 ? C3 IPA B 124 mGLU.B 42 62.14 4.11 38.63 62.76 3.45 38.20 62.86 6.02 39.98 63.51 6.44 39.03 62.33 4.60 39.98 63.26 3.66 40.76 2 0 10.22-999 ?-999 ?-999 ? C3 IPA B 124 mTHR^B 43 62.51 6.74 41.05 61.91 6.25 41.68 64.12 8.06 42.27 63.98 7.47 43.36 62.96 8.11 41.27 61.83 8.98 41.76 2 0 9.62-999 ?-999 ?-999 ? O3 GOL B 126 mVAL^B 44 65.24 8.68 41.90 65.18 9.14 41.02 66.77 10.13 43.16 66.63 11.06 42.42 66.45 8.68 42.70 67.65 8.10 41.91 3 0 7.92-999 ?-999 ?-999 ? O3 GOL B 126 mTHR^B 45 67.17 10.23 44.44 67.16 9.37 44.94 69.09 11.61 45.04 69.82 10.67 44.79 67.57 11.47 45.07 67.11 11.53 46.53 2 0 -4.53-999 ?-999 ?-999 ? O1 GOL B 126s mLYS~B 46 69.57 12.83 45.30 68.88 13.54 45.40 71.69 12.11 46.45 72.71 11.54 46.15 71.02 13.04 45.42 71.32 14.47 45.80 2 0 -3.99-999 ?-999 ?-999 ? O1 GOL B 126s mGLU~B 47 71.08 11.99 47.63 70.25 12.54 47.73 71.81 9.70 48.20 72.86 9.12 48.40 71.62 11.12 48.69 70.71 11.05 49.92 2 0 -3.62-999 ?-999 ?-999 ? O1 GOL B 126s mTHR~B 48 70.77 9.15 47.58 69.98 9.75 47.50 71.86 7.59 45.99 72.63 6.61 46.02 70.82 7.77 47.06 69.46 7.37 46.53 2 0 6.35-999 ?-999 ?-999 ? O1 GOL B 126 mASP~B 49 71.93 8.56 45.09 71.27 9.30 45.23 74.34 8.61 44.51 75.18 7.76 44.16 72.88 8.54 43.99 72.59 9.71 43.04 2 0 -5.93-999 ?-999 ?-999 ? O3 GOL B 125s mILE~B 50 74.63 9.57 45.39 73.86 10.18 45.59 76.36 8.43 46.79 77.49 7.96 46.70 75.98 9.68 45.98 76.16 11.01 46.74 3 0 7.25-999 ?-999 ?-999 ? O3 GOL B 125 mALA~B 51 75.40 7.89 47.54 74.55 8.40 47.54 76.05 5.48 47.36 76.93 4.69 47.73 75.61 6.65 48.28 74.34 6.28 49.06 2 0 9.61-999 ?-999 ?-999 ? O1 GOL B 126 mALA~B 52 75.48 5.39 46.16 74.77 6.09 45.99 77.32 4.53 44.74 78.06 3.54 44.69 75.86 4.37 45.18 74.91 4.39 43.97 2 0 8.98-999 ?-999 ?-999 ? O3 GOL B 125 mTYR~B 53 77.74 5.75 44.40 77.03 6.45 44.43 80.12 5.79 45.19 81.22 5.32 44.97 79.14 6.01 44.02 79.35 7.41 43.42 3 0 -8.14-999 ?-999 ?-999 ? O3 GOL B 125s mSER~B 54 79.70 6.17 46.40 78.78 6.56 46.41 80.65 4.55 47.99 81.66 4.19 48.61 80.51 6.01 47.61 79.91 6.80 48.79 2 0 11.37-999 ?-999 ?-999 ? O3 GOL B 125 mSER~B 55 79.67 3.71 47.62 78.92 4.17 47.13 80.83 1.46 47.27 81.12 0.35 47.72 79.69 2.26 47.92 78.38 1.57 47.49 2 0 13.25-999 ?-999 ?-999 ? O3 GOL B 125 mGLY.B 56 81.42 2.00 46.19 81.09 2.91 45.97 81.90 0.27 44.41 82.68 -0.34 43.68 82.45 1.29 45.42-999.99-999.99-999.99 1 0 13.70-999 ?-999 ?-999 ? O3 GOL B 125 mLYS.B 57 80.57 0.11 44.34 80.07 0.71 44.95 79.70 -0.34 42.02 79.20 -1.08 41.17 79.92 -0.87 43.46 78.58 -1.33 44.07 2 0 12.01-999 ?-999 ?-999 ? O2 IPA B 124 mILE^B 58 80.07 0.91 41.76 80.40 1.40 42.57 81.45 1.74 39.99 82.20 2.45 40.66 79.99 1.52 40.42 79.19 2.84 40.45 3 0 9.07-999 ?-999 ?-999 ? O2 IPA B 124 mALA^B 59 81.86 1.08 38.90 81.15 0.52 38.48 83.14 1.28 36.88 83.22 0.28 36.17 83.22 1.17 38.39 84.02 -0.06 38.80 2 0 10.73-999 ?-999 ?-999 ? O2 IPA B 124 mLEU^B 60 83.00 2.50 36.40 83.02 3.21 37.10 84.16 2.98 34.25 85.00 3.74 34.70 82.83 2.78 34.97 81.90 3.99 34.78 3 0 9.26-999 ?-999 ?-999 ? O2 IPA B 124 mARG^B 61 84.35 2.26 33.14 83.60 1.63 32.92 85.44 3.53 31.34 86.41 4.26 31.13 85.55 2.38 32.33 85.83 1.08 31.58 2 0 12.17-999 ?-999 ?-999 ? O2 IPA B 124 mALA^B 62 84.27 3.67 30.71 83.56 3.04 31.01 82.68 5.28 29.79 81.72 4.53 30.03 84.07 4.68 29.67 84.25 4.06 28.31 2 0 11.45-999 ?-999 ?-999 ? O2 IPA B 124 mVAL^B 63 82.59 6.61 29.69 83.48 7.06 29.58 81.44 8.40 28.58 81.96 9.50 28.78 81.33 7.36 29.72 81.08 8.07 31.08 3 0 9.60-999 ?-999 ?-999 ? O2 IPA B 124 mVAL^B 64 80.92 8.05 27.40 80.37 7.22 27.43 79.89 9.52 25.62 78.98 8.84 25.17 81.15 8.81 26.17 81.73 7.88 25.07 3 0 11.92-999 ?-999 ?-999 ? O2 GOL B 125 mPRO^B 65 79.87 10.86 25.61 80.71 11.29 25.97 78.83 11.98 23.62 79.94 12.03 23.03 78.76 11.66 25.13 78.91 12.95 25.93 3 0 11.60-999 ?-999 ?-999 ? O2 GOL B 125 mSER^B 66 77.69 12.20 23.00 76.90 12.03 23.59 76.20 13.19 21.35 75.25 12.93 22.11 77.57 12.64 21.62 77.85 11.50 20.63 2 0 14.57-999 ?-999 ?-999 ? O1 GOL B 125 mASP^B 67 76.10 13.93 20.25 76.97 14.12 19.80 74.08 15.28 20.79 72.90 15.11 21.01 74.84 14.40 19.78 73.99 13.21 19.30 2 0 15.85-999 ?-999 ?-999 ? O1 GOL B 125 mTYR^B 68 74.79 16.20 21.43 75.77 16.18 21.23 73.06 17.95 21.63 73.33 18.45 20.50 74.14 17.14 22.34 75.16 18.15 22.92 3 0 13.88-999 ?-999 ?-999 ? O1 GOL B 125 mILE^B 69 71.91 18.10 22.28 71.86 17.52 23.09 70.52 19.81 23.17 70.26 19.23 24.25 70.81 19.00 21.89 69.56 18.27 21.40 3 0 15.07-999 ?-999 ?-999 ? O1 GOL B 125 mILE^B 70 70.65 21.13 23.05 70.76 21.44 22.11 69.65 23.18 23.95 69.49 23.64 22.82 70.63 22.04 24.18 72.10 22.60 24.41 3 0 14.81-999 ?-999 ?-999 ? O1 GOL B 125 mARG^B 71 68.97 23.57 25.04 69.12 22.98 25.83 68.46 25.64 26.26 68.56 25.15 27.37 68.07 24.76 25.06 66.58 24.41 25.08 2 0 16.63-999 ?-999 ?-999 ? O1 GOL B 125 mILE^B 72 68.67 26.93 26.03 68.51 27.18 25.07 67.81 28.72 27.37 67.20 29.33 26.48 69.06 27.90 27.04 70.26 28.81 26.57 3 0 17.81-999 ?-999 ?-999 ? O1 GOL B 125 mILE^B 73 67.44 28.73 28.66 68.08 28.25 29.25 66.62 30.23 30.35 66.46 29.80 31.49 66.22 29.40 29.15 65.04 28.37 29.47 3 0 16.69-999 ?-999 ?-999 ? C1 IPA A 124 mHIS.B 74 67.14 31.42 30.09 67.17 31.64 29.12 68.67 31.67 32.02 69.74 31.37 31.52 67.61 32.32 31.14 66.43 32.93 31.89 3 0 16.48-999 ?-999 ?-999 ? C3 IPA B 123 mASP.B 75 68.39 31.39 33.31 67.45 31.59 33.59 69.42 29.32 34.22 70.04 28.72 35.12 69.41 30.83 34.19 69.21 31.33 35.63 2 0 12.76-999 ?-999 ?-999 ? C3 IPA B 123 mTHR^B 76 68.73 28.70 33.26 68.34 29.32 32.58 68.89 26.76 31.78 68.61 27.41 30.80 68.56 27.25 33.17 67.12 26.88 33.63 2 0 12.93-999 ?-999 ?-999 ? C3 IPA B 123 mVAL^B 77 69.53 25.60 31.70 69.72 25.19 32.59 69.43 23.53 30.46 69.68 22.80 31.42 69.91 24.98 30.45 71.42 25.05 30.20 3 0 13.62-999 ?-999 ?-999 ? O1 GOL B 125 mVAL^B 78 68.71 23.16 29.41 68.60 23.88 28.73 69.04 21.11 28.26 69.31 21.63 27.16 68.14 21.83 29.25 66.68 21.87 28.75 3 0 12.02-999 ?-999 ?-999 ? O1 GOL B 125 mVAL^B 79 69.47 19.92 28.63 69.12 19.61 29.51 69.80 17.73 27.56 69.39 17.04 28.47 70.36 19.11 27.85 71.65 18.93 28.65 3 0 10.25-999 ?-999 ?-999 ? O1 GOL B 125 mSER^B 80 69.85 17.34 26.29 70.12 18.08 25.67 70.86 15.45 25.16 71.43 16.11 24.27 69.55 16.00 25.82 68.41 16.01 24.81 2 0 10.67-999 ?-999 ?-999 ? O1 GOL B 125 mVAL^B 81 71.31 14.25 25.52 70.69 13.76 26.14 72.62 12.18 24.95 71.99 11.52 25.79 72.59 13.71 25.04 73.82 14.23 25.94 3 0 10.41-999 ?-999 ?-999 ? O1 GOL B 125 mASN^B 82 73.32 11.67 23.94 73.67 12.36 23.30 74.78 9.90 24.63 75.85 10.52 24.44 73.55 10.23 23.79 73.78 9.90 22.30 2 0 11.77-999 ?-999 ?-999 ? O2 GOL B 125 mILE^B 83 74.66 8.91 25.52 73.75 8.49 25.55 76.00 7.02 26.28 75.08 6.25 26.50 75.78 8.50 26.38 75.54 8.87 27.87 3 0 9.46-999 ?-999 ?-999 ? O2 IPA B 124 mGLU^B 84 77.22 6.61 25.92 77.84 7.36 25.70 78.41 4.89 27.11 79.38 5.60 27.41 77.61 5.19 25.85 78.46 4.93 24.61 2 0 9.51-999 ?-999 ?-999 ? O2 IPA B 124 mILE^B 85 78.00 3.87 27.87 77.22 3.37 27.49 79.13 2.09 29.15 78.39 1.18 28.73 78.65 3.54 29.13 77.70 3.74 30.36 3 0 7.27-999 ?-999 ?-999 ? O2 IPA B 124 mLYS^B 86 80.37 1.90 29.59 80.84 2.75 29.80 81.53 0.52 31.17 82.16 1.47 31.64 80.98 0.58 29.76 82.10 0.33 28.76 2 0 9.31-999 ?-999 ?-999 ? O2 IPA B 124 mGLY^B 87 81.21 -0.54 31.89 80.62 -1.21 31.43 80.84 -1.54 34.09 79.97 -2.22 33.56 81.74 -0.69 33.24-999.99-999.99-999.99 1 0 9.39-999 ?-999 ?-999 ? O2 IPA B 124 mGLU^B 88 81.07 -1.51 35.39 81.86 -0.94 35.64 79.36 -1.27 37.07 79.81 -0.21 37.50 80.26 -2.25 36.37 81.14 -2.99 37.38 2 0 9.28-999 ?-999 ?-999 ? O2 IPA B 124 mTYR^B 89 78.07 -1.62 37.15 77.87 -2.51 36.75 76.19 -1.60 38.71 75.27 -2.27 38.25 77.06 -0.76 37.78 76.21 -0.03 36.74 3 0 6.73-999 ?-999 ?-999 ? O2 IPA B 124 mMETB 90 76.50 -1.53 40.01 77.25 -0.90 40.22 75.99 -3.76 40.60 77.13 -4.16 40.35 75.80 -2.30 41.03 74.34 -1.82 41.16 2 0 9.37-999 ?-999 ?-999 ? O2 IPA B 124 mGLU.B 91 74.93 -4.55 40.45 74.05 -4.11 40.66 74.87 -6.12 38.48 74.64 -7.24 38.02 75.07 -5.93 40.01 74.13 -6.82 40.82 2 0 10.77-999 ?-999 ?-999 ? C1 IPA B 124 mHIS^B 92 75.00 -5.04 37.71 75.15 -4.18 38.20 76.26 -4.73 35.63 76.95 -3.81 36.11 74.91 -5.13 36.26 73.83 -4.19 35.72 3 0 8.32-999 ?-999 ?-999 ? C1 IPA B 124 mTHR^B 93 76.62 -5.44 34.56 76.04 -6.24 34.39 77.16 -4.30 32.60 76.23 -4.77 31.95 77.77 -5.10 33.73 78.44 -6.33 33.17 2 0 9.30-999 ?-999 ?-999 ? C1 IPA B 124 mLEU^B 94 77.61 -3.06 32.43 78.28 -2.78 33.11 78.08 -2.23 30.10 79.31 -2.27 30.21 77.16 -2.21 31.35 77.05 -0.74 31.83 3 0 7.16-999 ?-999 ?-999 ? C1 IPA B 124 mASP^B 95 77.43 -2.24 28.94 76.46 -2.47 29.05 76.82 -1.52 26.80 76.27 -2.27 25.97 78.03 -1.97 27.63 78.74 -3.17 27.06 2 0 9.49-999 ?-999 ?-999 ? C1 IPA B 124 mASN^B 96 76.40 -0.29 27.08 77.05 0.27 27.59 75.02 1.62 26.28 75.83 2.41 26.75 75.08 0.16 26.64 74.12 -0.10 27.82 2 0 7.93-999 ?-999 ?-999 ? C1 IPA B 124 mTHR^B 97 73.98 1.95 25.52 73.39 1.17 25.28 72.45 3.82 25.77 71.51 3.07 25.98 73.72 3.32 25.08 73.57 3.42 23.57 2 0 8.82-999 ?-999 ?-999 ? C1 IPA B 124 mPHE^B 98 72.48 5.10 26.13 73.32 5.59 25.88 71.17 7.14 26.28 72.10 7.79 25.81 71.41 5.75 26.83 71.73 5.89 28.31 3 0 -7.59-999 ?-999 ?-999 ? C2 IPA B 124s mARG^B 99 69.92 7.61 26.39 69.24 6.93 26.63 69.37 9.68 27.52 68.42 9.27 28.23 69.64 9.05 26.15 68.49 9.31 25.19 2 0 9.93-999 ?-999 ?-999 ? C2 IPA B 124 mTYR^B 100 70.20 10.65 27.87 70.92 10.83 27.20 69.45 12.73 28.89 69.76 13.43 27.89 70.07 11.38 29.12 71.43 11.59 29.83 3 0 6.96-999 ?-999 ?-999 ? O1 GOL B 125s mLEU^B 101 68.57 13.10 29.83 68.30 12.36 30.44 68.74 14.95 31.25 68.82 14.22 32.25 68.05 14.43 29.99 66.55 14.44 30.22 3 0 7.44-999 ?-999 ?-999 ? O1 GOL B 125 mARG^B 102 69.24 16.19 31.20 69.23 16.58 30.28 69.28 18.31 32.33 69.25 18.90 31.26 69.74 16.90 32.39 71.25 16.88 32.59 2 0 -6.06-999 ?-999 ?-999 ? O1 GOL B 125s mVAL^B 103 68.92 18.87 33.48 68.93 18.22 34.25 69.54 20.92 34.58 69.63 20.47 35.72 68.55 20.29 33.60 67.10 20.50 34.04 3 0 8.96-999 ?-999 ?-999 ? O1 GOL B 125 mTRP^B 104 70.32 21.87 34.07 70.15 22.01 33.10 70.72 24.02 35.17 70.05 24.63 34.35 71.31 22.65 34.83 72.57 22.89 34.02 3 0 10.15-999 ?-999 ?-999 ? O1 GOL B 125 mLYS^B 105 70.99 24.49 36.38 71.52 23.85 36.93 71.63 26.51 37.64 72.43 25.86 38.26 70.54 25.84 36.82 69.19 25.70 37.59 2 0 8.83-999 ?-999 ?-999 ? C3 IPA B 123 mLEU^B 106 71.68 27.84 37.53 70.97 28.22 36.93 72.21 28.99 39.64 71.10 29.45 39.85 72.66 28.66 38.21 72.90 30.00 37.51 3 0 7.98-999 ?-999 ?-999 ? C3 IPA B 123 mPHE^B 107 73.13 28.77 40.58 73.96 28.35 40.21 74.13 29.98 42.38 75.22 29.49 42.63 72.96 29.08 42.00 72.87 27.81 42.84 3 0 -5.08-999 ?-999 ?-999 ? C3 IPA B 123s mASP.B 108 73.85 31.29 42.36 72.91 31.49 42.10 76.16 32.04 42.01 77.18 31.84 42.66 74.81 32.33 42.67 74.89 32.52 44.19 2 0 7.46-999 ?-999 ?-999 ? C1 IPA B 123 mGLY.B 109 76.09 31.96 40.69 75.16 32.08 40.33 77.74 30.30 39.63 78.65 30.11 38.83 77.25 31.71 39.85-999.99-999.99-999.99 1 0 9.41-999 ?-999 ?-999 ? C1 IPA B 123 mASN^B 110 77.16 29.32 40.32 76.44 29.63 40.93 76.45 27.11 39.56 75.32 27.09 40.05 77.55 27.93 40.19 77.85 27.35 41.57 2 0 7.59-999 ?-999 ?-999 ? C1 IPA B 123 mTRP^B 111 76.80 26.41 38.48 77.76 26.53 38.22 75.68 24.21 38.48 76.66 23.57 38.87 75.84 25.55 37.76 76.23 25.31 36.29 3 0 8.68-999 ?-999 ?-999 ? C3 IPA B 123 mLYS^B 112 74.43 23.80 38.67 73.72 24.42 38.32 72.99 21.82 38.63 72.11 22.45 38.04 74.13 22.54 39.35 73.77 22.78 40.83 2 0 -7.22-999 ?-999 ?-999 ? C3 IPA B 123s mVAL^B 113 73.05 20.49 38.65 73.87 20.15 39.12 70.85 19.55 39.03 71.00 19.11 40.19 72.04 19.63 38.07 72.56 18.21 37.77 3 0 7.53-999 ?-999 ?-999 ? O1 GOL B 125 mILE^B 114 69.68 19.94 38.54 69.75 20.27 37.60 67.42 18.77 38.98 66.54 18.48 39.76 68.40 19.88 39.35 67.65 21.24 39.33 3 0 9.13-999 ?-999 ?-999 ? C3 IPA B 123 mALA^B 115 67.60 18.12 37.84 68.43 18.37 37.34 67.32 16.39 36.20 68.19 16.93 35.50 66.69 17.13 37.35 65.41 17.80 36.84 2 0 7.86-999 ?-999 ?-999 ? O1 GOL B 125 mGLY^B 116 66.89 15.15 36.02 66.26 14.81 36.72 66.73 13.03 34.78 65.98 12.60 35.67 67.31 14.40 34.87-999.99-999.99-999.99 1 0 5.82-999 ?-999 ?-999 ? O1 GOL B 125 mSER^B 117 67.08 12.34 33.70 67.66 12.84 33.06 67.52 10.26 32.51 68.21 10.90 31.74 66.62 10.97 33.50 65.17 10.94 33.02 2 0 6.70-999 ?-999 ?-999 ? O1 GOL B 125 mCYH^B 118 67.48 8.94 32.58 66.83 8.61 33.27 67.32 7.07 31.08 66.57 6.37 31.74 68.26 8.03 31.80 69.19 7.24 32.76 2 0 6.07-999 ?-999 ?-999 ? C3 IPA B 124 mTHR^B 119 67.36 7.05 29.75 68.04 7.68 29.36 67.39 5.22 28.17 68.26 5.63 27.43 66.52 6.20 28.93 65.67 7.03 27.93 2 0 8.13-999 ?-999 ?-999 ? C2 IPA B 124 mALA^B 120 67.13 3.92 28.32 66.36 3.71 28.92 67.55 2.89 26.16 66.36 2.94 25.82 67.90 2.92 27.65 67.67 1.54 28.30 2 0 7.35-999 ?-999 ?-999 ? C1 IPA B 124 mILE^B 121 68.58 2.91 25.30 69.47 2.99 25.74 68.91 1.46 23.35 70.06 1.15 23.60 68.40 2.81 23.83 69.16 3.91 23.06 3 0 10.52-999 ?-999 ?-999 ? C1 IPA B 124 mASN~C 2 45.35 18.19 7.12 44.55 17.94 6.58 47.63 19.16 7.02 48.49 18.44 6.50 46.55 18.57 7.93 47.07 17.34 8.71 2 0 18.96-999 ?-999 ?-999 ? O2 IPA A 127 mGLN~C 3 47.58 20.48 6.85 46.83 20.94 7.34 49.96 21.10 6.56 50.93 21.19 5.80 48.53 21.18 6.00 48.11 22.64 5.78 2 0 20.62-999 ?-999 ?-999 ? O2 IPA C 123 mARG~C 4 50.10 20.96 7.88 49.25 20.94 8.40 52.13 19.56 8.00 53.32 19.58 7.66 51.44 20.84 8.48 51.37 20.90 10.00 2 0 18.11-999 ?-999 ?-999 ? O2 IPA A 127 mASP~C 5 51.42 18.44 7.99 50.49 18.55 8.34 52.30 17.28 6.01 53.33 16.73 5.58 51.97 17.19 7.50 51.06 16.00 7.80 2 0 18.24-999 ?-999 ?-999 ? O2 IPA A 127 mVAL~C 6 51.45 17.98 5.24 50.67 18.36 5.74 52.95 18.92 3.62 53.80 18.48 2.84 51.66 18.18 3.81 50.50 18.98 3.11 3 0 18.17-999 ?-999 ?-999 ? O2 IPA C 123 mILE~C 7 53.12 20.01 4.37 52.36 20.22 4.98 55.58 20.01 4.71 56.63 20.11 4.07 54.35 20.82 4.26 54.21 22.16 4.99 3 0 14.92-999 ?-999 ?-999 ? O2 IPA C 123 mLEU~C 8 55.44 19.16 5.76 54.55 19.17 6.22 57.01 17.34 5.00 58.21 17.11 4.80 56.59 18.30 6.15 56.34 17.53 7.44 3 0 14.99-999 ?-999 ?-999 ? O2 IPA C 123 mASP~C 9 56.03 16.88 4.23 55.12 17.16 4.51 56.99 16.85 1.97 57.96 16.37 1.37 56.34 16.02 3.08 55.12 15.29 2.56 2 0 15.40-999 ?-999 ?-999 ? O2 IPA C 123 mCYH~C 10 56.51 18.08 1.72 55.70 18.31 2.26 58.60 19.28 1.10 59.48 19.28 0.23 57.14 18.99 0.75 56.39 20.32 0.66 2 0 12.52-999 ?-999 ?-999 ? O2 IPA C 123 mGLU~C 11 58.83 19.52 2.39 58.01 19.57 2.96 61.07 18.48 2.68 62.22 18.62 2.26 60.18 19.71 2.93 60.14 19.99 4.42 2 0 10.28-999 ?-999 ?-999 ? O2 IPA C 123 mLYS~C 12 60.54 17.31 2.95 59.60 17.35 3.30 61.71 15.91 1.24 62.84 15.50 0.96 61.31 16.07 2.73 60.52 14.85 3.21 2 0 12.19-999 ?-999 ?-999 ? O2 IPA C 123 mLYS~C 13 60.79 16.25 0.32 59.92 16.56 0.71 62.10 17.18 -1.53 62.99 16.86 -2.34 61.06 16.16 -1.13 59.79 16.33 -1.97 2 0 11.21-999 ?-999 ?-999 ? C3 IPA C 123 mLEU~C 14 62.00 18.38 -0.96 61.22 18.48 -0.34 64.37 19.04 -0.77 65.30 19.20 -1.53 62.96 19.43 -1.24 62.58 20.75 -0.60 3 0 7.51-999 ?-999 ?-999 ? C3 IPA C 123 mLEU~C 15 64.52 18.55 0.46 63.68 18.44 0.98 66.52 17.02 0.19 67.71 17.06 -0.11 65.87 18.21 0.96 65.87 18.02 2.49 3 0 8.05-999 ?-999 ?-999 ? C3 IPA C 123 mTHR~C 16 65.71 16.04 -0.18 64.77 16.15 0.15 66.65 15.41 -2.34 67.73 15.00 -2.79 66.12 14.90 -0.99 64.93 13.90 -1.19 2 0 10.40-999 ?-999 ?-999 ? C3 IPA C 123 mALA~C 17 65.90 16.33 -2.95 65.09 16.58 -2.44 67.58 17.70 -4.19 68.43 17.61 -5.08 66.26 16.91 -4.27 65.13 17.77 -4.78 2 0 8.30-999 ?-999 ?-999 ? C3 IPA C 123 mILE~C 18 67.75 18.47 -3.12 66.95 18.49 -2.51 70.21 18.26 -2.68 71.26 18.45 -3.30 69.00 19.20 -2.86 68.83 20.09 -1.62 3 0 5.91-999 ?-999 ?-999 ? C3 IPA C 123 mGLN~C 19 70.05 17.26 -1.82 69.15 17.25 -1.38 71.49 15.55 -2.85 72.67 15.42 -3.15 71.09 16.28 -1.56 70.62 15.32 -0.46 2 0 9.43-999 ?-999 ?-999 ? C3 IPA C 123 mASN~C 20 70.49 15.15 -3.65 69.58 15.36 -3.29 71.04 15.38 -6.17 71.22 14.83 -7.28 70.72 14.48 -4.94 69.50 13.60 -5.29 2 0 11.09-999 ?-999 ?-999 ? C3 IPA C 123 mASN.C 21 71.12 16.71 -6.01 71.04 16.99 -5.05 70.28 17.43 -8.25 70.61 17.51 -9.44 71.30 17.66 -7.14 72.74 17.61 -7.71 2 0 9.15-999 ?-999 ?-999 ? C3 IPA C 123 mASP~C 22 69.06 17.11 -7.83 68.97 17.12 -6.83 67.30 18.09 -9.15 66.32 18.55 -8.56 67.94 16.79 -8.71 66.95 15.88 -7.97 2 0 10.00-999 ?-999 ?-999 ? C3 IPA C 123 mVAL~C 23 67.89 18.66 -10.19 68.66 18.14 -10.55 66.02 19.89 -11.31 65.29 20.88 -11.19 67.45 19.93 -10.76 68.49 20.44 -11.79 3 0 9.28-999 ?-999 ?-999 ? C3 IPA C 123 mGLU~C 24 65.61 18.76 -11.91 66.30 18.04 -11.96 63.17 18.83 -11.34 62.16 19.51 -11.56 64.23 18.66 -12.44 64.03 17.35 -13.23 2 0 11.90-999 ?-999 ?-999 ? C3 IPA C 123 mSER~C 25 63.40 18.26 -10.16 64.24 17.71 -10.15 62.52 19.85 -8.44 61.47 20.38 -8.06 62.51 18.42 -9.00 62.89 17.45 -7.88 2 0 10.32-999 ?-999 ?-999 ? C3 IPA C 123 mLEU~C 26 63.71 20.45 -8.39 64.46 19.87 -8.70 63.16 22.82 -8.83 62.63 23.81 -8.38 63.88 21.83 -7.91 65.38 22.20 -7.80 3 0 7.00-999 ?-999 ?-999 ? C3 IPA C 123 mGLU~C 27 63.13 22.53 -10.13 63.64 21.70 -10.37 60.88 23.42 -10.77 60.22 24.44 -10.98 62.41 23.37 -11.08 62.72 22.87 -12.51 2 0 9.82-999 ?-999 ?-999 ? C3 IPA C 123 mVAL~C 28 60.34 22.33 -10.24 60.97 21.57 -10.13 58.71 22.86 -8.46 57.78 23.65 -8.26 58.93 22.26 -9.86 58.44 20.79 -9.93 3 0 11.49-999 ?-999 ?-999 ? C3 IPA C 123 mLEU~C 29 59.55 22.51 -7.49 60.30 21.93 -7.81 59.68 24.41 -5.82 59.13 24.96 -4.84 59.38 22.95 -6.11 60.23 22.07 -5.18 3 0 9.14-999 ?-999 ?-999 ? C3 IPA C 123 mLEU^C 30 60.54 25.02 -6.63 60.91 24.45 -7.36 60.07 27.31 -7.37 60.00 27.02 -8.58 60.91 26.42 -6.44 62.40 26.62 -6.72 3 0 7.78-999 ?-999 ?-999 ? C3 IPA C 123 mHIS^C 31 59.44 28.36 -6.82 59.56 28.44 -5.83 59.59 30.19 -8.46 60.65 30.63 -7.99 58.65 29.30 -7.62 57.75 30.18 -6.73 3 0 11.08-999 ?-999 ?-999 ? C3 IPA C 123 mASP^C 32 59.22 30.44 -9.71 58.37 30.00 -9.99 60.53 32.63 -9.99 61.65 33.06 -10.28 60.06 31.29 -10.58 59.35 31.58 -11.90 2 0 12.51-999 ?-999 ?-999 ? C3 IPA C 123 mASP^C 33 59.69 33.28 -9.19 58.86 32.76 -9.01 60.42 34.64 -7.23 60.31 35.64 -6.55 59.94 34.63 -8.65 58.68 35.48 -8.82 2 0 13.42-999 ?-999 ?-999 ? C2 IPA C 123 mLEU^C 34 60.97 33.53 -6.77 60.98 32.76 -7.41 62.74 34.41 -5.23 63.41 34.80 -6.19 61.51 33.52 -5.42 61.85 32.10 -5.00 3 0 10.39-999 ?-999 ?-999 ? C2 IPA C 123 mLEU^C 35 62.98 34.77 -3.97 62.21 34.55 -3.37 64.73 34.66 -2.29 63.94 34.35 -1.38 64.24 35.41 -3.53 64.07 36.88 -3.16 3 0 10.09-999 ?-999 ?-999 ? C2 IPA C 123 mPHE^C 36 66.02 34.35 -2.28 66.49 34.63 -3.12 67.84 34.53 -0.73 68.49 35.14 -1.58 66.68 33.65 -1.17 67.32 32.33 -1.57 3 0 7.65-999 ?-999 ?-999 ? C2 IPA C 123 mILE^C 37 68.07 34.61 0.57 67.38 34.14 1.12 70.19 34.26 1.71 69.73 33.34 2.45 69.23 35.33 1.13 68.84 36.41 2.15 3 0 9.44-999 ?-999 ?-999 ? C1 IPA C 123 mILE.C 38 71.49 34.41 1.42 71.68 35.23 0.89 73.43 34.17 2.87 73.33 35.40 3.02 72.53 33.46 1.84 73.23 32.82 0.62 3 0 8.53-999 ?-999 ?-999 ? C1 IPA C 123 mPRO.C 39 74.29 33.42 3.61 74.33 32.45 3.39 76.03 35.20 4.28 76.33 36.03 5.14 75.11 34.04 4.67 75.88 32.84 5.26 3 0 11.49-999 ?-999 ?-999 ? C1 IPA C 123 mSER.C 40 76.46 35.30 3.02 76.19 34.52 2.45 76.43 37.78 2.47 77.00 38.87 2.30 77.26 36.46 2.56 77.82 36.20 1.17 2 0 13.44-999 ?-999 ?-999 ? C1 IPA C 123 mGLY.C 41 75.12 37.66 2.56 74.80 36.73 2.75 73.69 38.92 0.99 72.78 39.72 0.75 74.24 38.80 2.40-999.99-999.99-999.99 1 0 13.95-999 ?-999 ?-999 ? C1 IPA C 123 mGLU.C 42 74.19 38.10 0.06 74.97 37.54 0.35 72.18 37.56 -1.40 71.76 36.66 -0.68 73.62 38.09 -1.28 74.52 37.33 -2.28 2 0 12.43-999 ?-999 ?-999 ? C1 IPA C 123 mTHR^C 43 71.48 38.13 -2.36 71.96 38.89 -2.81 70.26 36.87 -3.98 70.82 37.34 -4.97 70.15 37.70 -2.71 69.27 38.95 -2.93 2 0 11.39-999 ?-999 ?-999 ? C1 IPA C 123 mVAL^C 44 69.71 35.64 -3.94 69.25 35.44 -3.08 68.36 34.42 -5.64 67.36 34.29 -4.93 69.76 34.68 -5.04 70.39 33.33 -4.54 3 0 8.93-999 ?-999 ?-999 ? C1 IPA C 123 mTHR~C 45 68.32 34.33 -6.96 69.21 34.47 -7.39 67.02 32.55 -7.96 68.00 31.83 -7.74 67.10 34.05 -7.70 67.10 34.77 -9.06 2 0 9.73-999 ?-999 ?-999 ? C2 IPA C 123 mLYS~C 46 65.87 32.07 -8.41 65.14 32.75 -8.48 66.75 30.22 -9.82 67.32 29.13 -9.70 65.71 30.66 -8.78 64.29 30.41 -9.33 2 0 8.37-999 ?-999 ?-999 ? C3 IPA C 123 mGLU~C 47 66.99 31.06 -10.82 66.46 31.90 -10.76 69.34 30.53 -11.35 69.97 29.50 -11.63 67.93 30.74 -11.90 67.91 31.81 -13.01 2 0 10.62-999 ?-999 ?-999 ? C3 IPA C 123 mTHR~C 48 69.79 31.47 -10.50 69.15 32.21 -10.33 71.19 30.19 -8.97 72.16 29.46 -9.05 71.11 31.40 -9.90 71.45 32.70 -9.16 2 0 9.66-999 ?-999 ?-999 ? C1 IPA C 123 mASP~C 49 70.16 29.98 -8.14 69.44 30.66 -8.21 70.25 27.47 -7.99 71.10 26.63 -7.67 70.11 28.82 -7.21 68.79 28.83 -6.41 2 0 -5.97-999 ?-999 ?-999 ? C1 IPA C 123s mILE~C 50 69.41 27.29 -9.01 68.81 28.07 -9.17 70.69 25.83 -10.60 71.18 24.69 -10.69 69.40 26.04 -9.80 68.13 25.93 -10.70 3 0 7.11-999 ?-999 ?-999 ? C3 IPA C 123 mALA~C 51 71.24 26.92 -11.14 70.70 27.75 -11.02 73.67 26.37 -10.96 74.56 25.68 -11.45 72.53 26.86 -11.85 72.89 28.22 -12.44 2 0 10.27-999 ?-999 ?-999 ? C3 IPA C 123 mALA~C 52 73.64 26.71 -9.66 72.87 27.31 -9.43 74.66 24.72 -8.53 75.73 24.14 -8.39 74.64 26.25 -8.69 74.44 26.91 -7.34 2 0 8.57-999 ?-999 ?-999 ? C1 IPA C 123 mTYR~C 53 73.49 24.09 -8.55 72.69 24.69 -8.60 73.85 21.97 -9.81 74.37 20.85 -9.80 73.40 22.61 -8.49 71.98 22.15 -8.13 3 0 -8.25-999 ?-999 ?-999 ? C3 IPA C 123s mSER~C 54 73.63 22.67 -10.92 73.17 23.54 -10.76 75.55 22.27 -12.49 76.05 21.59 -13.39 74.03 22.22 -12.26 73.32 23.06 -13.33 2 0 11.55-999 ?-999 ?-999 ? C3 IPA C 123 mSER~C 55 76.26 23.07 -11.70 75.71 23.59 -11.06 78.46 21.96 -11.28 79.57 21.67 -11.75 77.72 23.18 -11.79 78.22 24.37 -10.95 2 0 13.30-999 ?-999 ?-999 ? C1 IPA C 123 mGLY.C 56 77.86 21.26 -10.32 76.92 21.53 -10.14 79.38 20.82 -8.50 80.32 20.19 -8.02 78.54 20.19 -9.61-999.99-999.99-999.99 1 0 13.41-999 ?-999 ?-999 ? C1 IPA C 123 mILE^C 58 77.74 22.03 -5.77 77.56 21.62 -6.66 76.83 20.29 -4.45 76.08 19.62 -5.13 76.85 21.81 -4.63 75.42 22.32 -4.90 3 0 9.06-999 ?-999 ?-999 ? C1 IPA C 123 mLEU^C 60 76.34 17.68 -1.47 75.70 17.70 -2.24 75.78 15.92 0.32 74.90 15.25 -0.19 75.94 17.41 -0.06 74.64 18.17 0.23 3 0 11.14-999 ?-999 ?-999 ? C1 IPA C 123 mARG^C 61 76.62 15.42 1.22 77.32 16.08 1.52 75.38 13.82 2.74 74.86 12.70 2.85 76.53 14.04 1.73 77.86 13.61 2.38 2 0 14.60-999 ?-999 ?-999 ? C1 IPA C 123 mALA^C 62 75.00 14.86 3.49 75.53 15.70 3.31 73.31 16.14 4.66 74.04 17.11 4.74 73.93 14.77 4.47 74.44 14.25 5.82 2 0 13.89-999 ?-999 ?-999 ? C1 IPA C 123 mVAL^C 63 71.98 16.19 4.69 71.55 15.30 4.52 70.14 16.92 5.96 69.14 16.32 5.56 71.20 17.39 4.95 70.56 17.96 3.66 3 0 11.07-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^C 64 70.38 17.19 7.25 71.17 17.78 7.40 68.75 17.73 9.06 69.36 18.58 9.72 69.55 16.65 8.33 70.40 15.89 9.35 3 0 13.28-999 ?-999 ?-999 ? O2 IPA C 123 mPRO^C 65 67.40 17.70 8.94 67.03 16.97 8.38 66.10 18.29 11.01 66.01 17.10 11.33 66.55 18.70 9.61 65.34 18.76 8.71 3 0 12.78-999 ?-999 ?-999 ? O2 IPA C 123 mSER^C 66 65.80 19.30 11.83 65.97 20.20 11.44 64.68 20.40 13.69 64.98 21.47 13.13 65.28 19.08 13.18 66.38 18.57 14.13 2 0 15.77-999 ?-999 ?-999 ? O2 IPA C 123 mASP^C 67 63.90 20.31 14.77 63.75 19.37 15.09 62.47 22.33 14.45 62.58 23.55 14.43 63.32 21.49 15.41 64.47 22.34 16.02 2 0 16.12-999 ?-999 ?-999 ? C1 IPA A 127 mTYR^C 68 61.72 21.68 13.57 61.84 20.69 13.54 59.85 23.32 13.55 59.28 22.86 14.56 60.79 22.41 12.73 59.95 21.44 11.89 3 0 15.50-999 ?-999 ?-999 ? O2 IPA C 123 mILE^C 69 59.70 24.59 13.11 60.30 24.80 12.34 57.96 26.03 12.45 58.52 26.49 11.45 58.77 25.57 13.67 59.47 26.73 14.40 3 0 16.67-999 ?-999 ?-999 ? C3 IPA A 127 mILE^C 70 56.63 25.85 12.51 56.29 25.62 13.42 54.56 26.80 11.68 53.97 26.59 12.73 55.77 25.99 11.33 55.35 24.59 10.74 3 0 16.80-999 ?-999 ?-999 ? O2 IPA C 123 mARG^C 71 54.21 27.74 10.79 54.84 27.81 10.02 52.20 28.54 9.64 52.71 28.81 8.56 53.02 28.59 10.93 53.41 30.03 11.27 2 0 18.73-999 ?-999 ?-999 ? O2 IPA C 123 mILE^C 72 50.94 28.14 9.77 50.69 27.94 10.72 49.19 29.30 8.56 48.47 29.66 9.52 50.01 28.01 8.64 49.14 26.76 8.82 3 0 19.87-999 ?-999 ?-999 ? O2 IPA C 123 mILE^C 73 49.28 29.97 7.41 49.85 29.51 6.73 47.82 31.12 5.88 48.23 31.61 4.82 48.60 31.25 7.16 49.58 32.44 7.13 3 0 21.06-999 ?-999 ?-999 ? O2 IPA C 123 mHIS.C 74 46.68 30.44 5.95 46.48 30.07 6.86 46.50 29.48 3.65 46.84 28.33 3.88 45.82 30.26 4.78 45.13 31.59 4.38 3 0 22.68-999 ?-999 ?-999 ? O2 IPA C 123 mASP.C 75 46.78 30.12 2.51 46.50 31.08 2.51 48.98 29.47 1.42 49.65 29.19 0.41 47.44 29.44 1.36 46.97 30.06 0.01 2 0 20.35-999 ?-999 ?-999 ? O2 IPA C 123 mTHR^C 76 49.51 29.86 2.57 48.84 30.01 3.30 51.38 29.43 4.07 50.65 29.52 5.07 50.95 30.06 2.75 51.29 31.55 2.72 2 0 17.29-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^C 77 52.55 28.78 4.06 53.00 28.76 3.16 54.54 28.66 5.45 55.33 28.64 4.48 53.12 28.15 5.25 53.06 26.60 5.20 3 0 15.64-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^C 78 54.81 29.18 6.66 54.04 29.17 7.29 56.85 28.60 7.83 56.28 28.07 8.81 56.14 29.70 7.00 56.03 31.01 7.83 3 0 14.18-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^C 79 58.10 28.30 7.46 58.44 28.92 6.75 60.26 27.71 8.51 60.98 28.36 7.75 58.90 27.20 8.03 59.13 26.13 6.97 3 0 12.32-999 ?-999 ?-999 ? O2 IPA C 123 mSER^C 80 60.59 27.39 9.76 59.84 26.97 10.28 62.44 26.28 10.73 61.70 25.53 11.39 61.95 27.65 10.29 61.92 28.61 11.48 2 0 12.48-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^C 81 63.69 25.96 10.41 64.17 26.72 9.97 65.82 24.65 10.88 66.52 25.44 10.24 64.30 24.63 10.70 63.90 23.63 9.55 3 0 12.00-999 ?-999 ?-999 ? O2 IPA C 123 mASN^C 82 66.32 23.81 11.79 65.62 23.33 12.31 68.18 22.56 11.02 67.57 21.49 10.96 67.73 23.61 12.02 67.94 23.10 13.47 2 0 13.07-999 ?-999 ?-999 ? O2 IPA C 123 mILE^C 83 69.23 22.86 10.25 69.63 23.75 10.46 71.23 21.75 9.39 71.99 22.72 9.41 69.74 21.95 9.19 69.47 22.51 7.75 3 0 11.07-999 ?-999 ?-999 ? O2 IPA C 123 mGLU^C 84 71.62 20.49 9.57 70.86 19.84 9.61 73.44 19.57 8.33 72.80 18.64 7.80 73.02 20.07 9.70 73.14 18.93 10.70 2 0 13.34-999 ?-999 ?-999 ? O2 IPA C 123 mILE^C 85 74.50 20.15 7.76 74.94 20.85 8.32 76.41 19.27 6.46 77.29 19.92 7.05 74.96 19.77 6.43 74.82 20.97 5.46 3 0 11.86-999 ?-999 ?-999 ? C1 IPA C 123 mLYS^C 86 76.63 18.10 5.86 75.79 17.63 5.57 78.05 17.46 4.13 77.23 16.82 3.48 77.94 17.53 5.65 78.10 16.17 6.33 2 0 14.29-999 ?-999 ?-999 ? C1 IPA C 123 mGLY^C 87 79.01 18.16 3.56 79.59 18.68 4.20 80.21 19.15 1.60 80.99 19.71 2.37 79.19 18.16 2.11-999.99-999.99-999.99 1 0 13.26-999 ?-999 ?-999 ? C1 IPA C 123 mGLU^C 88 80.20 19.34 0.28 79.56 18.75 -0.19 80.13 21.34 -1.03 79.23 21.00 -1.80 81.05 20.30 -0.41 81.88 19.60 -1.49 2 0 13.08-999 ?-999 ?-999 ? C1 IPA C 123 mTYR^C 89 80.30 22.59 -0.63 81.00 22.69 0.08 80.67 24.66 -1.64 81.49 25.07 -0.82 79.56 23.73 -1.18 78.68 24.38 -0.11 3 0 10.38-999 ?-999 ?-999 ? C1 IPA C 123 mMETC 90 80.70 24.96 -2.95 79.92 24.58 -3.45 83.11 25.03 -3.34 83.25 23.88 -3.80 81.78 25.75 -3.58 81.77 27.23 -3.10 2 0 12.38-999 ?-999 ?-999 ? C1 IPA C 123 mHIS^C 92 84.41 24.84 -0.05 83.60 25.18 -0.53 83.93 23.21 1.67 82.97 22.78 1.04 84.45 24.60 1.40 83.53 25.56 2.20 3 0 15.35-999 ?-999 ?-999 ? C1 IPA C 123 mTHR^C 93 84.57 22.50 2.59 85.43 22.90 2.91 83.08 21.73 4.20 83.50 22.52 5.04 84.02 21.25 3.09 85.07 20.31 3.67 2 0 16.11-999 ?-999 ?-999 ? C1 IPA C 123 mLEU^C 94 81.83 21.28 4.18 81.64 20.68 3.41 80.66 20.50 6.21 80.75 19.33 5.87 80.84 21.63 5.20 79.48 21.93 4.56 3 0 14.11-999 ?-999 ?-999 ? C1 IPA C 123 mASP^C 95 80.46 20.88 7.47 80.58 21.86 7.58 79.57 20.99 9.60 80.11 21.16 10.70 80.09 19.97 8.58 81.28 19.17 9.09 2 0 16.12-999 ?-999 ?-999 ? C1 IPA C 123 mASN^C 96 78.51 21.67 9.16 78.07 21.27 8.36 76.53 22.90 9.97 75.81 22.21 9.23 78.02 22.86 9.80 78.39 24.03 8.91 2 0 14.80-999 ?-999 ?-999 ? C1 IPA C 123 mTHR^C 97 76.09 23.78 10.87 76.82 24.31 11.30 74.16 25.30 10.74 74.84 26.32 10.84 74.67 23.95 11.21 74.43 23.83 12.71 2 0 14.19-999 ?-999 ?-999 ? C1 IPA C 123 mPHE^C 98 72.93 25.28 10.24 72.49 24.38 10.23 70.83 26.52 10.23 70.20 25.49 10.47 72.29 26.45 9.75 72.26 26.42 8.20 3 0 11.66-999 ?-999 ?-999 ? O2 IPA C 123 mARG^C 99 70.31 27.75 10.28 70.96 28.50 10.19 68.33 28.44 9.14 68.70 29.50 8.65 68.89 27.94 10.47 68.53 28.91 11.60 2 0 11.56-999 ?-999 ?-999 ? O2 IPA C 123 mTYR^C 100 67.44 27.64 8.55 67.28 26.77 9.02 65.36 28.52 7.58 64.63 27.99 8.45 66.77 28.01 7.32 66.66 26.82 6.35 3 0 8.40-999 ?-999 ?-999 ? O2 IPA C 123 mLEU^C 101 64.99 29.55 6.83 65.76 29.95 6.33 63.17 29.70 5.31 63.94 29.89 4.35 63.63 30.05 6.72 63.57 31.57 6.81 3 0 9.33-999 ?-999 ?-999 ? O2 IPA C 123 mARG^C 102 61.97 29.13 5.18 61.57 28.84 6.05 59.83 29.35 3.98 59.17 29.06 4.97 61.29 28.94 3.88 61.37 27.52 3.29 2 0 8.22-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^C 103 59.35 30.00 2.92 60.05 30.24 2.24 57.39 29.55 1.57 57.88 29.73 0.44 57.93 30.33 2.79 57.65 31.83 2.67 3 0 10.99-999 ?-999 ?-999 ? O2 IPA C 123 mTRP^C 104 56.42 28.67 1.86 56.22 28.61 2.83 54.35 28.49 0.53 53.67 28.94 1.47 55.72 27.88 0.83 55.51 26.45 1.32 3 0 11.92-999 ?-999 ?-999 ? O2 IPA C 123 mLYS^C 105 53.92 28.43 -0.73 54.55 28.00 -1.38 52.01 28.06 -2.17 52.74 27.45 -2.96 52.62 28.98 -1.12 52.76 30.42 -1.56 2 0 15.05-999 ?-999 ?-999 ? O2 IPA C 123 mLEU^C 106 50.68 28.02 -2.19 50.26 28.67 -1.56 49.65 27.75 -4.45 49.22 28.89 -4.51 49.92 27.12 -3.06 48.61 26.79 -2.36 3 0 17.63-999 ?-999 ?-999 ? O2 IPA C 123 mPHE^C 107 50.00 27.03 -5.52 50.42 26.15 -5.28 49.11 26.31 -7.63 49.75 25.31 -7.97 49.81 27.45 -6.90 51.15 27.81 -7.53 3 0 18.51-999 ?-999 ?-999 ? C3 IPA C 123 mASP.C 108 47.80 26.45 -7.81 47.45 27.30 -7.42 47.15 24.04 -7.94 47.41 23.09 -8.68 46.96 25.44 -8.50 47.25 25.48 -10.00 2 0 21.50-999 ?-999 ?-999 ? C3 IPA C 123 mGLY.C 109 47.07 23.94 -6.62 46.89 24.82 -6.16 48.66 22.21 -5.62 48.83 21.17 -5.01 47.24 22.69 -5.89-999.99-999.99-999.99 1 0 20.82-999 ?-999 ?-999 ? C3 IPA C 123 mASN^C 110 49.67 22.95 -6.07 49.38 23.79 -6.55 51.78 23.59 -4.97 51.73 24.80 -5.23 51.07 22.58 -5.88 51.80 22.57 -7.22 2 0 17.08-999 ?-999 ?-999 ? C3 IPA C 123 mTRP^C 111 52.43 23.09 -3.92 52.37 22.10 -3.83 54.54 24.26 -3.57 55.26 23.35 -4.00 53.16 23.94 -2.99 53.32 23.29 -1.61 3 0 14.53-999 ?-999 ?-999 ? O2 IPA C 123 mLYS^C 112 54.91 25.55 -3.55 54.24 26.17 -3.14 56.85 26.99 -3.13 56.13 27.74 -2.45 56.18 26.00 -4.07 55.98 26.69 -5.42 2 0 11.64-999 ?-999 ?-999 ? C3 IPA C 123 mVAL^C 113 58.18 26.97 -3.09 58.60 26.27 -3.67 58.99 29.24 -2.94 59.48 29.32 -4.07 58.95 27.88 -2.27 60.36 27.37 -2.01 3 0 8.75-999 ?-999 ?-999 ? O2 IPA C 123 mILE^C 114 58.53 30.28 -2.24 58.16 30.03 -1.35 59.62 32.60 -2.16 59.86 33.70 -2.68 58.58 31.67 -2.80 57.15 32.39 -2.71 3 0 10.64-999 ?-999 ?-999 ? O2 IPA C 123 mALA^C 115 60.20 32.19 -1.03 59.92 31.28 -0.73 61.90 32.17 0.73 61.41 31.14 1.17 61.17 33.01 -0.29 60.43 34.15 0.46 2 0 9.36-999 ?-999 ?-999 ? O2 IPA C 123 mGLY^C 116 63.08 32.62 1.10 63.42 33.42 0.60 65.13 32.52 2.46 65.57 33.42 1.78 63.77 31.96 2.19-999.99-999.99-999.99 1 0 7.57-999 ?-999 ?-999 ? O2 IPA C 123 mSER^C 117 65.76 31.97 3.48 65.24 31.27 3.96 67.82 31.29 4.62 67.19 30.38 5.13 67.09 32.38 3.84 67.08 33.70 4.62 2 0 7.89-999 ?-999 ?-999 ? O2 IPA C 123 mCYH^C 118 69.13 31.43 4.64 69.42 32.23 4.11 70.94 31.35 6.24 71.63 32.27 5.76 70.07 30.53 5.33 70.96 29.83 4.32 2 0 8.09-999 ?-999 ?-999 ? O2 IPA C 123 mTHR^C 119 70.90 31.02 7.54 70.26 30.27 7.73 72.67 30.66 9.18 72.26 29.59 9.62 71.69 31.65 8.60 70.75 32.19 9.72 2 0 11.79-999 ?-999 ?-999 ? O2 IPA C 123 mALA^C 120 73.95 31.01 9.18 74.14 31.91 8.81 74.97 30.18 11.23 74.99 31.28 11.80 74.98 30.11 9.70 76.36 30.51 9.15 2 0 13.27-999 ?-999 ?-999 ? C1 IPA C 123 mILE^C 121 74.96 29.03 11.91 74.94 28.21 11.32 76.36 28.53 13.85 76.88 27.52 13.31 74.96 28.99 13.38 73.94 27.95 13.92 3 0 16.34-999 ?-999 ?-999 ? C1 IPA C 123 mVAL.D 6 53.97 49.70 -4.27 54.65 50.31 -4.68 53.26 48.63 -2.19 52.38 48.82 -1.34 52.95 48.79 -3.66 52.97 47.34 -4.28 3 0 25.96-999 ?-999 ?-999 ? O2 IPA D 123 mILE~D 7 54.50 48.28 -1.89 55.14 48.23 -2.66 55.74 49.04 0.08 55.87 49.03 1.31 54.89 47.99 -0.56 55.69 46.63 -0.50 3 0 22.74-999 ?-999 ?-999 ? O2 IPA D 123 mLEU~D 8 56.33 49.95 -0.70 56.10 49.97 -1.68 56.65 51.67 1.05 57.36 51.92 2.01 57.26 50.83 -0.06 58.05 51.68 -1.08 3 0 20.49-999 ?-999 ?-999 ? O2 IPA D 123 mASP~D 9 55.36 52.07 0.99 54.85 51.79 0.17 54.76 52.03 3.40 55.01 52.58 4.48 54.82 52.87 2.11 53.43 53.51 1.82 2 0 19.28-999 ?-999 ?-999 ? O2 IPA D 123 mCYH~D 10 54.38 50.76 3.28 54.14 50.50 2.35 55.75 49.57 4.98 55.95 49.53 6.21 54.33 49.84 4.45 53.57 48.56 4.15 2 0 18.42-999 ?-999 ?-999 ? O2 IPA D 123 mGLU~D 11 56.71 49.31 4.08 56.37 49.19 3.15 58.53 50.48 5.28 59.12 50.36 6.35 58.12 49.23 4.49 59.03 49.06 3.26 2 0 16.74-999 ?-999 ?-999 ? O2 IPA D 123 mLYS~D 12 58.25 51.66 4.74 57.81 51.61 3.84 57.94 53.04 6.82 58.58 53.51 7.77 58.58 52.91 5.44 58.18 54.13 4.59 2 0 14.61-999 ?-999 ?-999 ? O2 IPA D 123 mLYS~D 13 56.66 52.66 6.92 56.25 52.36 6.06 56.59 51.73 9.21 56.69 52.04 10.41 55.93 52.67 8.19 54.46 52.23 8.03 2 0 13.86-999 ?-999 ?-999 ? O2 IPA D 123 mLEU~D 14 57.00 50.57 8.72 56.84 50.46 7.74 58.97 50.10 10.09 59.26 49.99 11.28 57.64 49.57 9.57 57.87 48.25 8.84 3 0 12.97-999 ?-999 ?-999 ? O2 IPA D 123 mLEU~D 15 59.80 50.66 9.21 59.47 50.71 8.27 60.96 52.33 10.67 61.70 52.39 11.65 61.10 51.17 9.66 61.99 51.52 8.46 3 0 10.53-999 ?-999 ?-999 ? O2 IPA D 123 mTHR~D 16 59.98 53.19 10.45 59.48 53.03 9.60 59.21 53.71 12.70 59.66 54.17 13.75 59.68 54.27 11.37 58.64 55.21 10.77 2 0 8.79-999 ?-999 ?-999 ? O2 IPA D 123 mALA~D 17 58.33 52.70 12.66 58.03 52.45 11.74 58.99 51.44 14.73 59.03 51.63 15.94 57.85 52.03 13.89 56.80 50.97 13.58 2 0 9.15-999 ?-999 ?-999 ? O2 IPA D 123 mILE~D 18 59.92 50.76 14.06 59.75 50.70 13.07 61.98 51.23 15.33 62.38 51.09 16.48 61.09 50.17 14.71 61.90 49.31 13.71 3 0 7.72-999 ?-999 ?-999 ? C1 IPA D 123 mGLN~D 19 62.26 52.30 14.58 61.88 52.28 13.65 62.42 54.11 16.34 63.12 54.67 17.16 63.05 53.41 15.11 63.34 54.42 13.99 2 0 -4.44-999 ?-999 ?-999 ? O2 IPA D 123s mASN~D 20 61.10 54.09 16.46 60.66 53.58 15.72 59.76 53.85 18.62 59.04 54.33 19.51 60.37 54.75 17.55 59.31 55.64 16.91 2 0 4.70-999 ?-999 ?-999 ? O2 IPA D 123 mASN~D 21 60.08 52.55 18.60 60.76 52.32 17.90 57.96 51.67 19.50 57.33 51.60 20.54 59.49 51.55 19.50 60.12 51.65 20.92 2 0 -5.73-999 ?-999 ?-999 ? C1 IPA D 123s mASP~D 22 57.38 51.89 18.30 58.01 51.91 17.52 55.24 50.72 18.12 54.87 50.24 17.06 55.94 52.08 18.17 55.65 52.96 16.95 2 0 8.97-999 ?-999 ?-999 ? C1 IPA D 123 mVAL~D 23 55.01 50.15 19.30 55.30 50.70 20.08 52.94 48.77 18.91 52.50 47.70 18.46 54.39 48.83 19.39 54.51 48.19 20.81 3 0 11.50-999 ?-999 ?-999 ? C1 IPA D 123 mGLU~D 24 52.22 49.89 18.97 52.71 50.67 19.38 50.83 49.77 16.98 50.01 49.04 16.47 50.83 49.95 18.48 50.15 51.26 18.87 2 0 14.35-999 ?-999 ?-999 ? C1 IPA D 123 mSER~D 25 51.77 50.40 16.29 52.36 51.00 16.83 52.40 48.77 14.50 51.96 48.17 13.52 51.90 50.18 14.83 52.82 51.22 14.19 2 0 14.21-999 ?-999 ?-999 ? C1 IPA D 123 mLEU~D 26 53.38 48.28 15.27 53.73 48.91 15.96 52.76 45.87 15.23 52.74 44.88 14.51 53.88 46.93 15.08 55.06 46.67 16.02 3 0 13.90-999 ?-999 ?-999 ? C1 IPA D 123 mGLU~D 27 51.82 46.10 16.14 51.97 46.95 16.66 49.88 45.01 15.05 49.33 43.94 14.81 50.68 45.19 16.34 49.81 45.69 17.51 2 0 16.99-999 ?-999 ?-999 ? C1 IPA D 123 mVAL~D 28 49.84 46.07 14.22 50.33 46.88 14.55 49.99 45.52 11.79 49.52 44.73 10.96 49.13 46.05 12.95 48.59 47.47 12.64 3 0 18.85-999 ?-999 ?-999 ? C1 IPA D 123 mLEU~D 29 51.23 45.99 11.72 51.49 46.60 12.46 52.64 44.21 10.61 53.08 43.70 9.56 52.12 45.64 10.62 53.31 46.59 10.62 3 0 17.88-999 ?-999 ?-999 ? C1 IPA D 123 mLEU^D 30 52.72 43.61 11.78 52.42 44.18 12.55 52.03 41.30 12.08 51.15 41.49 12.90 53.21 42.25 11.94 54.09 42.18 13.20 3 0 18.51-999 ?-999 ?-999 ? C1 IPA D 123 mHIS^D 31 52.04 40.27 11.26 52.77 40.28 10.57 51.28 38.41 12.66 52.44 38.09 13.05 51.06 39.22 11.36 51.13 38.28 10.15 3 0 22.12-999 ?-999 ?-999 ? C1 IPA D 123 mASP^D 32 50.16 38.06 13.29 49.32 38.39 12.85 51.03 36.02 14.46 51.68 35.70 15.43 50.19 37.27 14.53 48.76 36.92 14.97 2 0 23.04-999 ?-999 ?-999 ? C1 IPA D 123 mASP^D 33 51.00 35.36 13.32 50.46 35.80 12.60 53.03 34.21 12.40 53.50 33.24 11.81 51.70 34.09 13.13 50.73 33.13 12.45 2 0 21.60-999 ?-999 ?-999 ? C3 IPA A 127 mLEU^D 34 53.66 35.37 12.47 53.22 36.09 13.00 56.02 34.69 12.47 55.92 34.37 13.65 54.92 35.50 11.79 55.33 36.95 11.74 3 0 20.09-999 ?-999 ?-999 ? O2 IPA C 123 mLEU^D 35 57.05 34.35 11.69 56.85 34.52 10.72 59.48 34.67 11.58 59.54 34.93 10.36 58.32 33.81 12.18 58.55 32.35 11.80 3 0 17.65-999 ?-999 ?-999 ? O2 IPA C 123 mPHE^D 36 60.39 35.11 12.45 60.24 34.85 13.41 62.82 35.24 12.55 62.88 34.78 13.69 61.52 35.90 12.04 61.34 37.33 12.52 3 0 17.24-999 ?-999 ?-999 ? O2 IPA C 123 mILE.D 37 63.83 35.15 11.69 63.62 35.53 10.79 66.11 35.70 12.26 66.28 36.53 11.35 65.11 34.56 12.06 65.73 33.63 10.99 3 0 15.62-999 ?-999 ?-999 ? O2 IPA C 123 mILE.D 38 66.77 35.74 13.40 66.49 35.02 14.04 69.22 36.12 13.50 69.35 34.91 13.39 67.81 36.75 13.69 67.56 37.41 15.06 3 0 18.05-999 ?-999 ?-999 ? O2 IPA C 123 mPRO.D 39 70.28 36.94 13.44 70.05 37.90 13.58 72.20 35.28 14.03 73.00 34.47 13.54 71.67 36.44 13.20 72.52 37.71 13.36 3 0 17.99-999 ?-999 ?-999 ? O2 IPA C 123 mSER.D 40 71.73 35.16 15.27 71.11 35.89 15.57 71.49 32.70 15.66 71.91 31.65 16.15 72.11 34.03 16.10 71.68 34.30 17.53 2 0 19.30-999 ?-999 ?-999 ? O2 IPA C 123 mGLY.D 41 70.49 32.74 14.78 70.31 33.66 14.43 68.43 31.37 15.17 67.67 30.44 14.91 69.72 31.55 14.37-999.99-999.99-999.99 1 0 16.33-999 ?-999 ?-999 ? O2 IPA C 123 mGLU.D 42 68.19 32.24 16.16 68.92 32.91 16.32 65.75 32.53 16.07 65.84 33.42 15.23 66.97 32.19 16.94 67.05 33.16 18.12 2 0 18.80-999 ?-999 ?-999 ? O2 IPA C 123 mTHR^D 43 64.62 31.83 16.29 64.73 31.11 16.98 62.49 32.82 16.58 62.24 32.34 17.69 63.37 32.06 15.60 62.68 30.73 15.23 2 0 17.95-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^D 44 62.11 34.02 16.16 62.36 34.20 15.21 59.95 35.05 16.48 59.70 35.13 15.25 61.40 34.99 16.97 62.08 36.38 16.86 3 0 20.06-999 ?-999 ?-999 ? C1 IPA D 123 mTHR^D 45 59.03 35.10 17.44 59.39 35.04 18.37 57.19 36.70 17.29 58.01 37.52 17.80 57.61 35.21 17.16 56.74 34.39 18.14 2 0 20.72-999 ?-999 ?-999 ? C1 IPA D 123 mLYS~D 46 56.00 37.06 16.83 55.49 36.34 16.36 55.49 38.84 18.50 55.94 39.94 18.82 55.51 38.43 17.02 54.11 38.57 16.46 2 0 18.66-999 ?-999 ?-999 ? C1 IPA D 123 mGLU~D 47 55.01 37.97 19.37 54.72 37.09 18.97 56.30 38.62 21.33 56.48 39.62 22.07 54.91 38.28 20.78 54.28 37.12 21.54 2 0 18.83-999 ?-999 ?-999 ? C1 IPA D 123 mTHR~D 48 57.29 37.80 20.99 57.01 37.03 20.42 59.29 39.33 20.85 60.02 40.06 21.55 58.67 38.06 21.43 59.61 36.84 21.16 2 0 17.50-999 ?-999 ?-999 ? C1 IPA D 123 mASP~D 49 59.02 39.57 19.59 58.43 38.89 19.15 58.98 42.03 19.56 59.73 42.97 19.89 59.57 40.74 18.94 59.28 40.69 17.44 2 0 14.68-999 ?-999 ?-999 ? C1 IPA D 123 mILE~D 50 57.67 42.05 19.72 57.21 41.21 19.41 57.42 43.42 21.75 57.67 44.54 22.17 56.99 43.22 20.29 55.47 43.17 20.07 3 0 13.51-999 ?-999 ?-999 ? C1 IPA D 123 mALA~D 51 57.55 42.33 22.51 57.31 41.48 22.05 59.43 43.08 23.98 59.68 43.88 24.89 58.02 42.42 23.91 58.00 41.03 24.56 2 0 14.19-999 ?-999 ?-999 ? C1 IPA D 123 mALA~D 52 60.31 42.76 23.03 59.97 42.09 22.37 61.51 44.87 22.76 62.17 45.64 23.47 61.64 43.37 22.96 62.52 42.74 21.86 2 0 11.86-999 ?-999 ?-999 ? C1 IPA D 123 mTYR~D 53 60.64 45.29 21.83 60.18 44.55 21.33 59.78 47.45 22.82 60.06 48.61 23.05 60.43 46.73 21.61 59.70 47.01 20.27 3 0 8.88-999 ?-999 ?-999 ? C1 IPA D 123 mSER~D 54 58.98 46.73 23.60 58.82 45.80 23.25 59.30 47.14 26.08 58.97 47.70 27.12 58.38 47.23 24.83 57.12 46.39 25.15 2 0 10.54-999 ?-999 ?-999 ? C1 IPA D 123 mSER~D 55 60.42 46.43 25.98 60.63 46.11 25.06 62.11 47.28 27.66 62.61 47.17 28.77 61.27 46.13 27.14 62.24 45.00 26.81 2 0 11.37-999 ?-999 ?-999 ? C1 IPA D 123 mGLY.D 56 62.24 48.36 26.87 61.68 48.34 26.05 64.62 49.17 26.94 65.49 49.90 27.43 63.15 49.46 27.22-999.99-999.99-999.99 1 0 8.79-999 ?-999 ?-999 ? C1 IPA D 123 mLYS.D 57 64.93 48.12 26.18 64.12 47.63 25.84 66.73 47.96 24.42 67.86 47.63 24.06 66.32 47.72 25.88 66.55 46.24 26.24 2 0 -9.15-999 ?-999 ?-999 ? C1 IPA D 123s mILE^D 58 65.82 48.54 23.62 64.95 48.73 24.06 65.90 50.38 22.04 64.84 50.94 22.37 66.08 48.88 22.22 65.19 48.11 21.26 3 0 6.31-999 ?-999 ?-999 ? C1 IPA D 123 mALA^D 59 66.95 51.02 21.55 67.75 50.43 21.42 67.72 52.60 19.89 68.90 52.84 19.90 66.94 52.44 21.21 67.56 53.30 22.31 2 0 -3.54-999 ?-999 ?-999 ? C1 IPA D 123s mLEU^D 60 67.02 52.46 18.78 66.06 52.24 18.93 67.61 54.08 17.01 66.54 54.62 16.88 67.65 52.63 17.45 66.95 51.73 16.43 3 0 -4.38-999 ?-999 ?-999 ? C3 IPA D 123s mARG^D 61 68.75 54.72 16.76 69.57 54.18 16.92 68.56 56.29 14.77 68.04 57.33 14.33 68.74 56.12 16.28 69.92 56.92 16.85 2 0 4.36-999 ?-999 ?-999 ? O2 IPA D 123 mALA^D 62 68.97 55.30 13.98 69.38 54.53 14.47 68.55 53.95 11.98 69.15 52.99 12.43 68.82 55.35 12.52 70.08 55.89 11.88 2 0 7.01-999 ?-999 ?-999 ? O2 IPA D 123 mVAL^D 63 67.61 53.87 11.03 67.22 54.77 10.80 67.00 53.04 8.90 65.95 53.55 8.53 67.18 52.64 10.38 65.89 52.10 11.01 3 0 8.86-999 ?-999 ?-999 ? O2 IPA D 123 mVAL^D 64 68.06 52.88 8.11 68.79 52.34 8.54 68.21 52.35 5.67 69.17 51.58 5.65 68.14 53.43 6.74 69.36 54.34 6.64 3 0 12.25-999 ?-999 ?-999 ? O2 IPA D 123 mPRO^D 65 67.20 52.30 4.77 66.49 53.00 4.87 67.87 51.69 2.44 67.98 52.90 2.13 67.17 51.26 3.74 65.69 51.13 3.44 3 0 15.43-999 ?-999 ?-999 ? O2 IPA D 123 mSER^D 66 68.32 50.71 1.69 68.22 49.81 2.12 68.85 49.58 -0.35 68.81 48.51 0.25 68.92 50.91 0.38 70.41 51.42 0.44 2 0 19.02-999 ?-999 ?-999 ? O2 IPA D 123 mASP^D 67 68.87 49.67 -1.68 68.85 50.61 -2.02 67.74 47.57 -2.43 67.87 46.32 -2.38 68.93 48.49 -2.54 70.24 47.72 -2.33 2 0 22.15-999 ?-999 ?-999 ? C1 IPA C 123 mTYR^D 68 66.54 48.13 -2.39 66.52 49.13 -2.31 65.29 46.38 -3.70 65.54 46.85 -4.83 65.36 47.28 -2.44 64.06 48.12 -2.36 3 0 21.28-999 ?-999 ?-999 ? C2 IPA C 123 mILE^D 69 65.01 45.11 -3.46 65.00 44.90 -2.48 63.42 43.48 -4.07 63.30 43.00 -2.94 64.75 44.12 -4.50 65.88 43.06 -4.68 3 0 18.40-999 ?-999 ?-999 ? C2 IPA C 123 mILE^D 70 62.43 43.52 -4.98 62.72 43.86 -5.87 60.52 42.16 -5.79 60.82 42.31 -7.00 61.08 43.12 -4.73 60.26 44.47 -4.71 3 0 18.51-999 ?-999 ?-999 ? C2 IPA C 123 mARG^D 71 59.71 41.22 -5.33 59.70 41.18 -4.33 57.44 40.32 -5.66 57.20 40.19 -4.45 58.91 40.32 -6.15 59.51 38.92 -6.16 2 0 17.33-999 ?-999 ?-999 ? C2 IPA C 123 mILE^D 72 56.50 40.48 -6.58 56.86 40.62 -7.50 54.55 39.11 -6.79 54.70 38.80 -7.99 55.06 40.45 -6.26 54.30 41.67 -6.85 3 0 19.73-999 ?-999 ?-999 ? O2 IPA C 123 mILE^D 73 53.96 38.32 -5.90 53.91 38.71 -4.98 52.00 36.95 -5.67 51.84 36.71 -4.46 53.44 37.01 -6.23 54.29 35.90 -5.64 3 0 18.56-999 ?-999 ?-999 ? O2 IPA C 123 mHIS.D 74 51.01 37.26 -6.51 51.30 37.48 -7.44 49.39 38.25 -4.96 49.69 39.44 -5.16 49.62 37.26 -6.11 49.12 35.85 -5.86 3 0 21.67-999 ?-999 ?-999 ? O2 IPA C 123 mASP.D 75 48.96 37.79 -3.79 48.85 36.80 -3.80 49.90 38.85 -1.68 49.74 39.25 -0.52 48.68 38.67 -2.61 47.52 38.11 -1.77 2 0 22.64-999 ?-999 ?-999 ? O2 IPA C 123 mTHR^D 76 51.09 38.54 -2.19 51.07 38.35 -3.17 53.40 39.34 -2.07 53.49 39.35 -3.31 52.32 38.50 -1.39 52.79 37.02 -1.23 2 0 19.56-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^D 77 54.19 40.04 -1.25 53.91 40.01 -0.29 56.57 40.24 -0.91 56.61 40.19 0.35 55.36 40.79 -1.70 55.24 42.29 -1.49 3 0 19.05-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^D 78 57.56 39.81 -1.68 57.33 39.82 -2.66 59.82 40.51 -1.33 59.95 41.04 -2.45 58.85 39.35 -1.16 59.37 38.10 -1.89 3 0 15.82-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^D 79 60.51 40.87 -0.25 60.35 40.26 0.53 62.75 41.60 0.35 62.84 40.90 1.38 61.40 42.03 -0.20 60.82 43.07 0.79 3 0 17.09-999 ?-999 ?-999 ? O2 IPA C 123 mSER^D 80 63.81 41.99 -0.35 63.55 42.39 -1.23 65.79 43.28 0.09 65.66 43.99 -0.91 65.22 41.87 0.07 65.99 40.97 -0.83 2 0 16.01-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^D 81 66.43 43.69 1.19 66.52 43.00 1.90 68.10 45.25 2.27 68.19 44.49 3.23 66.94 45.09 1.30 65.72 45.98 1.75 3 0 19.16-999 ?-999 ?-999 ? C1 IPA C 123 mASN^D 82 69.01 46.20 2.02 68.90 46.62 1.11 69.43 47.53 4.00 68.75 48.46 3.59 70.05 46.59 2.99 71.18 47.38 2.35 2 0 18.65-999 ?-999 ?-999 ? O2 IPA D 123 mILE^D 83 69.65 47.29 5.29 70.16 46.45 5.47 70.40 48.51 7.22 70.98 47.64 7.86 69.17 48.18 6.35 68.03 47.58 7.21 3 0 14.86-999 ?-999 ?-999 ? O2 IPA D 123 mGLU^D 84 70.73 49.78 7.29 70.14 50.37 6.73 71.18 50.67 9.42 70.26 51.49 9.46 71.82 50.28 8.09 72.43 51.49 7.37 2 0 13.57-999 ?-999 ?-999 ? O2 IPA D 123 mILE^D 85 71.67 50.07 10.51 72.45 49.47 10.33 72.12 50.90 12.77 73.22 50.40 12.88 71.09 50.28 11.85 70.57 48.99 12.45 3 0 10.58-999 ?-999 ?-999 ? O2 IPA D 123 mLYS^D 86 71.75 51.99 13.42 70.83 52.31 13.19 71.84 52.83 15.67 70.72 53.35 15.68 72.61 52.67 14.38 73.07 54.05 13.89 2 0 9.00-999 ?-999 ?-999 ? C3 IPA D 123 mGLY^D 87 72.39 52.30 16.76 73.24 51.80 16.59 72.18 51.39 19.04 73.15 50.69 18.83 71.79 52.48 18.08-999.99-999.99-999.99 1 0 6.64-999 ?-999 ?-999 ? C3 IPA D 123 mGLU^D 88 71.35 51.25 20.07 70.59 51.90 20.05 70.44 49.23 20.94 69.26 49.55 20.82 71.50 50.25 21.12 71.36 50.92 22.48 2 0 7.63-999 ?-999 ?-999 ? C3 IPA D 123 mTYR^D 89 70.84 47.97 20.93 71.82 47.83 21.06 70.23 45.81 21.73 71.35 45.24 21.67 69.91 46.91 20.75 70.01 46.38 19.31 3 0 9.50-999 ?-999 ?-999 ? C1 IPA D 123 mMETD 90 69.28 45.53 22.64 68.48 46.14 22.62 70.80 44.40 24.23 71.43 43.35 24.28 69.44 44.42 23.58 69.24 43.09 22.79 2 0 11.87-999 ?-999 ?-999 ? C1 IPA D 123 mHIS^D 92 73.75 45.67 23.00 72.78 45.69 22.75 74.74 47.06 21.25 73.64 47.50 20.92 74.83 45.74 21.99 74.69 44.66 20.91 3 0 13.30-999 ?-999 ?-999 ? C3 IPA D 123 mTHR^D 93 75.89 47.65 20.93 76.70 47.17 21.25 76.00 48.49 18.71 76.84 47.65 18.34 75.94 48.89 20.19 77.17 49.74 20.58 2 0 11.78-999 ?-999 ?-999 ? C3 IPA D 123 mLEU^D 94 75.12 49.06 17.89 74.50 49.70 18.34 75.43 49.97 15.61 75.08 51.09 15.95 75.07 48.74 16.45 73.65 48.24 16.05 3 0 11.78-999 ?-999 ?-999 ? C3 IPA D 123 mASP^D 95 76.20 49.73 14.54 76.58 48.80 14.54 76.90 49.79 12.32 78.09 49.74 11.95 76.47 50.70 13.48 77.56 51.72 13.86 2 0 13.08-999 ?-999 ?-999 ? C3 IPA D 123 mASN^D 96 75.95 49.01 11.82 75.05 49.16 12.22 75.03 47.91 9.86 73.89 48.30 10.20 76.21 48.04 10.78 76.45 46.65 11.40 2 0 15.61-999 ?-999 ?-999 ? C3 IPA D 123 mTHR^D 97 75.28 47.31 8.71 76.25 47.12 8.54 73.89 45.49 7.87 74.77 44.65 8.17 74.23 46.97 7.78 74.70 47.28 6.31 2 0 16.68-999 ?-999 ?-999 ? O2 IPA D 123 mPHE^D 98 72.62 45.19 7.68 72.04 45.99 7.54 71.29 43.71 6.37 70.62 44.68 5.91 72.10 43.87 7.65 71.16 43.67 8.83 3 0 17.63-999 ?-999 ?-999 ? O2 IPA D 123 mARG^D 99 71.32 42.52 5.78 71.98 41.86 6.15 69.19 41.63 5.24 69.26 40.54 5.86 70.43 42.26 4.66 71.00 41.32 3.58 2 0 17.19-999 ?-999 ?-999 ? C1 IPA C 123 mTYR^D 100 68.06 42.31 5.08 68.19 43.19 4.63 65.97 41.14 4.40 65.96 41.62 3.26 66.75 41.79 5.52 65.85 42.89 6.15 3 0 17.01-999 ?-999 ?-999 ? O2 IPA C 123 mLEU^D 101 65.30 40.05 4.76 65.53 39.68 5.66 62.98 39.69 4.68 62.91 39.50 5.94 64.31 39.44 3.91 64.50 37.93 3.81 3 0 14.55-999 ?-999 ?-999 ? O2 IPA C 123 mARG^D 102 61.94 40.13 3.98 62.16 40.40 3.05 59.59 39.70 3.51 59.72 39.99 2.31 60.61 40.21 4.53 60.19 41.61 5.01 2 0 16.60-999 ?-999 ?-999 ? O2 IPA C 123 mVAL^D 103 58.61 38.95 3.98 58.72 38.72 4.95 56.22 39.13 3.76 55.89 38.94 4.96 57.49 38.51 3.16 57.37 36.99 3.13 3 0 16.41-999 ?-999 ?-999 ? O2 IPA C 123 mTRP^D 104 55.55 39.91 2.92 55.97 39.97 2.02 53.10 39.97 2.61 53.17 39.63 1.42 54.35 40.62 3.27 54.39 42.07 2.84 3 0 19.98-999 ?-999 ?-999 ? O2 IPA C 123 mLYS^D 105 51.99 39.91 3.32 52.09 40.27 4.24 49.65 40.39 2.98 49.55 40.96 4.08 50.74 39.34 2.78 50.39 38.04 3.49 2 0 21.61-999 ?-999 ?-999 ? O2 IPA C 123 mLEU^D 106 48.78 40.57 2.00 48.95 40.00 1.19 46.55 40.75 2.80 45.87 39.92 2.19 47.69 41.52 2.09 47.27 42.03 0.70 3 0 25.22-999 ?-999 ?-999 ? O2 IPA C 123 mPHE^D 107 46.43 40.99 4.11 46.96 41.78 4.41 44.90 41.05 6.03 45.50 42.00 6.56 45.61 40.17 5.00 46.50 39.12 5.70 3 0 26.60-999 ?-999 ?-999 ? O2 IPA C 123 mASP.D 108 43.65 40.71 6.34 43.39 39.81 5.98 42.72 42.97 6.53 42.59 43.95 7.24 42.74 41.54 7.12 43.15 41.55 8.60 2 0 28.38-999 ?-999 ?-999 ? C1 IPA D 123 mGLY.D 109 42.87 43.05 5.21 42.99 42.16 4.76 44.10 45.18 4.43 44.06 46.21 3.79 42.85 44.32 4.49-999.99-999.99-999.99 1 0 28.45-999 ?-999 ?-999 ? O2 IPA D 123 mASN^D 110 45.16 44.78 5.11 45.01 43.90 5.55 47.64 44.69 4.90 47.60 43.50 5.07 46.42 45.53 5.22 46.58 45.99 6.66 2 0 24.87-999 ?-999 ?-999 ? O2 IPA D 123 mTRP^D 111 48.75 45.32 4.49 48.64 46.30 4.32 50.62 44.24 5.67 50.88 45.13 6.49 50.01 44.59 4.30 51.00 45.38 3.46 3 0 23.34-999 ?-999 ?-999 ? O2 IPA D 123 mLYS^D 112 50.77 42.94 5.91 50.44 42.36 5.16 52.57 41.52 6.90 52.54 40.67 6.00 51.35 42.39 7.16 50.32 41.56 7.90 2 0 22.04-999 ?-999 ?-999 ? C1 IPA D 123 mVAL^D 113 53.59 41.68 7.73 53.48 42.41 8.40 54.46 39.45 8.24 54.09 39.33 9.40 54.78 40.84 7.66 55.99 41.45 8.42 3 0 20.88-999 ?-999 ?-999 ? C1 IPA D 123 mILE^D 114 54.58 38.40 7.41 54.84 38.65 6.47 55.64 36.25 8.06 55.62 35.20 8.67 54.34 37.03 7.83 53.41 36.25 6.83 3 0 19.13-999 ?-999 ?-999 ? O2 IPA C 123 mALA^D 115 56.76 36.74 7.53 56.64 37.61 7.05 59.19 36.98 7.36 59.04 37.96 6.59 58.04 36.04 7.66 58.12 34.84 6.68 2 0 16.10-999 ?-999 ?-999 ? O2 IPA C 123 mGLY^D 116 60.34 36.67 7.94 60.30 35.92 8.60 62.77 36.91 8.26 62.74 36.01 9.10 61.54 37.40 7.57-999.99-999.99-999.99 1 0 15.30-999 ?-999 ?-999 ? O2 IPA C 123 mSER^D 117 63.87 37.53 7.87 63.71 38.19 7.13 66.07 38.45 8.34 65.87 39.34 7.50 65.17 37.26 8.47 65.88 36.04 7.90 2 0 14.75-999 ?-999 ?-999 ? O2 IPA C 123 mCYH^D 118 67.08 38.44 9.18 67.08 37.62 9.75 69.49 38.83 9.20 69.85 38.03 10.09 68.10 39.48 9.31 67.92 40.19 10.68 2 0 16.86-999 ?-999 ?-999 ? O2 IPA C 123 mTHR^D 119 70.26 39.17 8.15 69.81 39.81 7.53 72.69 39.74 8.16 72.69 40.76 7.46 71.64 38.66 7.91 71.79 38.07 6.47 2 0 15.82-999 ?-999 ?-999 ? C1 IPA C 123 mALA^D 120 73.58 39.53 9.14 73.45 38.67 9.64 75.71 40.52 8.32 76.13 39.47 7.86 74.64 40.49 9.43 75.29 40.23 10.85 2 0 18.76-999 ?-999 ?-999 ? C1 IPA C 123 mILE.D 121 76.01 41.73 7.85 75.41 42.43 8.23 78.26 42.40 7.81 78.32 43.51 8.34 77.09 42.02 6.89 76.76 43.20 5.90 3 0 19.44-999 ?-999 ?-999 ? C1 IPA C 123 mGLY.D 122 79.16 41.44 8.01 78.97 40.61 7.49 80.27 42.45 10.18 80.33 41.85 11.27 80.31 41.59 8.91-999.99-999.99-999.99 1 0 21.51-999 ?-999 ?-999 ? C1 IPA C 123