HEADER UNKNOWN FUNCTION 08-DEC-08 3FGY COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA XENOVORANS LB400; SOURCE 3 ORGANISM_TAXID: 266265; SOURCE 4 GENE: BXENO_B1893, BXE_B1094, YP_554211.1; 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 1 13 HET MSE A 17 8 HET MSE A 63 13 HET MSE B 1 8 HET MSE B 17 13 HET MSE B 63 13 HET UNL A 135 6 HET PEG A 136 7 HET UNL B 135 6 HET PEG B 136 7 SITE 1 AC1 7 TRP A 41 ILE A 66 ASP A 100 PHE A 104 SITE 1 AC2 7 TRP A 35 LEU A 57 ALA A 60 GLU A 118 SITE 1 AC3 10 TRP B 41 VAL B 64 ILE B 66 PHE B 98 SITE 1 AC4 6 MSE B 17 LEU B 57 ALA B 60 GLU B 118 mGLY.A 0 24.11 61.75 35.61 23.47 62.48 35.83 26.27 60.72 36.18 26.45 61.67 36.92 25.05 60.66 35.27-999.99-999.99-999.99 1 0 27.45-999 ?-999 ?-999 ? O5 UNL B 135 mMETA 1 27.08 59.67 36.14 26.74 58.93 35.57 29.46 60.08 35.91 29.40 59.79 34.72 28.36 59.60 36.86 28.63 58.15 37.32 2 0 27.76-999 ?-999 ?-999 ? O5 UNL A 135 mSER.A 2 30.45 60.80 36.43 30.34 61.03 37.39 32.29 59.98 35.01 32.51 58.99 35.71 31.59 61.19 35.61 32.59 61.97 36.47 2 0 26.40-999 ?-999 ?-999 ? O5 UNL A 135 mTHR~A 3 32.67 60.07 33.73 32.44 60.95 33.32 34.87 59.17 32.79 35.55 58.32 32.18 33.35 58.97 32.99 32.74 58.81 31.59 2 0 22.57-999 ?-999 ?-999 ? O5 UNL A 135 mGLN~A 4 35.39 60.29 33.27 34.75 60.83 33.82 37.74 59.61 33.47 38.69 59.26 32.77 36.78 60.70 33.01 37.10 62.00 33.76 2 0 22.76-999 ?-999 ?-999 ? O5 UNL A 135 mGLU~A 5 37.43 59.07 34.65 36.58 59.41 35.04 38.22 56.78 34.51 39.26 56.17 34.26 38.27 58.08 35.29 37.84 57.84 36.75 2 0 22.60-999 ?-999 ?-999 ? C1 PEG A 136 mASN~A 6 37.02 56.37 34.10 36.26 56.96 34.37 37.63 55.22 31.98 38.26 54.26 31.55 36.90 55.14 33.31 35.43 54.79 33.05 2 0 19.72-999 ?-999 ?-999 ? O5 UNL A 135 mVAL~A 7 37.54 56.38 31.32 36.99 57.08 31.78 39.76 56.48 30.25 40.47 55.87 29.44 38.23 56.56 30.05 37.84 57.88 29.35 3 0 17.63-999 ?-999 ?-999 ? O5 UNL A 135 mGLN~A 8 40.26 57.07 31.34 39.60 57.54 31.92 42.14 55.54 31.87 43.19 55.14 31.41 41.69 56.99 31.60 42.09 57.88 32.77 2 0 18.51-999 ?-999 ?-999 ? O1 PEG A 136 mILE~A 9 41.32 54.78 32.59 40.53 55.27 32.96 41.66 52.56 31.52 42.54 51.73 31.32 41.60 53.33 32.82 40.52 52.69 33.71 3 0 16.69-999 ?-999 ?-999 ? C1 PEG A 136 mVAL~A 10 40.71 52.83 30.62 40.03 53.50 30.90 41.96 52.58 28.54 42.63 51.74 27.95 40.72 52.16 29.33 39.41 52.41 28.57 3 0 13.91-999 ?-999 ?-999 ? C1 PEG A 136 mLYS~A 11 42.28 53.87 28.54 41.60 54.47 28.98 44.78 53.69 28.59 45.71 53.32 27.88 43.53 54.35 27.94 43.60 55.89 28.00 2 0 13.87-999 ?-999 ?-999 ? O1 PEG A 136 mASP~A 12 44.78 53.52 29.91 43.98 53.93 30.35 45.93 51.32 30.24 47.00 50.71 30.30 45.85 52.80 30.64 45.65 52.87 32.16 2 0 14.03-999 ?-999 ?-999 ? O1 PEG A 136 mPHE~A 13 44.78 50.76 29.85 44.01 51.40 29.83 45.44 49.06 28.22 46.33 48.19 28.21 44.65 49.34 29.49 43.16 48.99 29.33 3 0 11.01-999 ?-999 ?-999 ? C1 PEG A 136 mPHE~A 14 45.15 49.83 27.17 44.34 50.39 27.30 47.40 50.39 26.18 48.33 50.03 25.44 45.97 49.85 25.96 45.32 50.70 24.89 3 0 8.68-999 ?-999 ?-999 ? O1 PEG A 136 mALA~A 15 47.58 51.26 27.17 46.75 51.50 27.67 49.86 50.69 27.88 50.99 50.58 27.38 48.91 51.80 27.46 48.84 52.88 28.54 2 0 11.22-999 ?-999 ?-999 ? O1 PEG A 136 mALA~A 16 49.40 49.86 28.82 48.48 50.09 29.15 50.28 47.65 28.20 51.25 46.88 28.14 50.17 48.71 29.30 49.53 48.13 30.55 2 0 10.84-999 ?-999 ?-999 ? O1 PEG A 136 mMETA 17 49.28 47.63 27.33 48.55 48.28 27.54 50.44 46.97 25.26 51.31 46.11 25.12 49.25 46.73 26.18 47.95 46.92 25.41 2 0 7.05-999 ?-999 ?-999 ? O1 PEG A 136 mGLY~A 18 50.47 48.17 24.66 49.76 48.79 24.97 52.88 48.63 24.20 53.85 48.26 23.53 51.47 48.52 23.64-999.99-999.99-999.99 1 0 7.57-999 ?-999 ?-999 ? O1 PEG A 136 mARG~A 19 52.99 49.14 25.43 52.14 49.54 25.78 54.67 47.67 26.55 55.85 47.39 26.76 54.25 49.11 26.19 54.11 49.94 27.48 2 0 10.90-999 ?-999 ?-999 ? O1 PEG A 136 mGLY~A 20 53.68 46.77 26.60 52.79 47.13 26.35 54.11 45.30 28.50 54.80 44.40 28.99 53.91 45.39 27.00-999.99-999.99-999.99 1 0 9.70-999 ?-999 ?-999 ? O1 PEG A 136 mASP~A 21 53.50 46.23 29.23 52.99 46.91 28.70 52.63 45.20 31.27 51.52 45.51 31.70 53.58 46.26 30.68 53.25 47.66 31.20 2 0 12.48-999 ?-999 ?-999 ? O1 PEG A 136 mGLY~A 24 51.32 45.89 34.64 52.13 45.72 34.07 49.15 46.84 33.85 48.11 47.29 34.34 50.49 47.09 34.53-999.99-999.99-999.99 1 0 14.86-999 ?-999 ?-999 ? C1 PEG A 136 mLEU~A 25 49.18 46.13 32.72 50.11 45.89 32.44 46.99 44.91 32.82 45.77 45.09 32.71 47.97 45.72 31.98 48.36 44.90 30.76 3 0 11.51-999 ?-999 ?-999 ? C1 PEG A 136 mLEU~A 26 47.52 44.00 33.63 48.51 43.91 33.56 46.33 44.03 35.75 45.36 43.72 36.43 46.70 43.21 34.53 47.45 41.95 34.98 3 0 13.45-999 ?-999 ?-999 ? C1 PEG A 136 mALA~A 27 47.11 45.07 36.03 47.90 45.17 35.42 45.53 46.76 36.91 44.90 47.21 37.86 46.82 45.98 37.14 47.99 46.94 37.39 2 0 16.44-999 ?-999 ?-999 ? C1 PEG A 136 mVAL~A 28 45.14 46.92 35.64 45.79 46.57 34.96 42.83 46.58 34.75 41.83 47.00 34.17 43.87 47.57 35.30 44.07 48.73 34.28 3 0 15.28-999 ?-999 ?-999 ? C1 PEG A 136 mSER^A 29 43.08 45.28 34.95 43.90 45.12 35.49 41.61 43.43 35.61 42.32 42.99 36.52 42.23 44.19 34.45 43.06 43.22 33.61 2 0 14.01-999 ?-999 ?-999 ? C1 PEG A 136 mALA^A 30 40.28 43.28 35.59 39.82 43.73 34.82 40.08 41.08 36.61 40.51 40.57 35.59 39.58 42.52 36.63 38.09 42.56 36.45 2 0 16.46-999 ?-999 ?-999 ? O2 PEG A 136 mGLU^A 31 40.10 40.42 37.77 39.79 40.94 38.57 39.63 38.13 36.97 40.07 37.15 36.39 40.55 39.04 37.80 40.72 38.55 39.23 2 0 17.52-999 ?-999 ?-999 ? O2 PEG A 136 mASP^A 32 38.35 38.50 36.88 38.14 39.33 37.39 37.13 38.41 34.74 36.06 38.25 34.13 37.37 37.74 36.10 36.05 37.63 36.88 2 0 17.08-999 ?-999 ?-999 ? O2 PEG A 136 mILE^A 33 38.13 39.16 34.24 38.95 39.18 34.81 37.55 38.88 31.85 38.04 37.78 31.78 37.98 39.86 32.95 39.29 40.61 32.56 3 0 13.64-999 ?-999 ?-999 ? O2 PEG A 136 mGLU^A 34 36.59 39.30 31.04 36.22 40.19 31.27 36.30 39.34 28.66 35.91 40.50 28.63 36.14 38.49 29.90 34.68 38.00 30.04 2 0 12.32-999 ?-999 ?-999 ? C3 PEG A 136 mTRP^A 35 36.92 38.75 27.63 37.21 37.81 27.82 36.64 38.55 25.25 37.19 37.46 24.96 37.16 39.43 26.36 38.65 39.73 26.22 3 0 -8.80-999 ?-999 ?-999 ? C3 PEG A 136s mILE^A 36 35.59 39.04 24.60 35.34 39.97 24.89 35.25 38.78 22.19 35.15 39.98 21.90 34.86 38.29 23.58 33.33 38.43 23.79 3 0 9.29-999 ?-999 ?-999 ? C3 PEG A 136 mILE^A 37 35.66 37.85 21.34 35.65 36.93 21.72 35.25 37.27 19.06 35.28 36.05 19.15 36.09 38.13 19.99 37.60 37.85 19.83 3 0 6.70-999 ?-999 ?-999 ? O6 UNL A 135 mPRO.A 38 34.47 37.91 18.17 34.52 38.91 18.15 34.32 36.58 16.06 35.51 36.90 15.81 33.60 37.13 17.29 32.55 38.15 16.86 3 0 8.53-999 ?-999 ?-999 ? O6 UNL A 135 mGLY.A 39 33.59 35.78 15.29 32.70 35.55 15.68 34.67 33.89 14.03 34.51 33.14 15.00 34.03 35.28 14.00-999.99-999.99-999.99 1 0 9.83-999 ?-999 ?-999 ? O6 UNL A 135 mGLU.A 40 35.40 33.59 12.96 35.42 34.32 12.28 37.50 32.60 12.27 37.72 32.83 11.06 36.11 32.30 12.78 35.36 31.41 11.81 2 0 11.45-999 ?-999 ?-999 ? O6 UNL A 135 mTRP.A 41 38.42 32.72 13.23 38.08 32.52 14.14 40.53 32.77 14.26 39.89 32.46 15.27 39.78 33.10 12.97 39.91 34.56 12.56 3 0 -9.78-999 ?-999 ?-999 ? O6 UNL A 135s mPRO.A 42 41.87 32.76 14.22 42.29 33.11 13.38 42.33 32.90 16.75 42.50 32.23 17.79 42.62 32.25 15.40 44.08 32.44 14.99 3 0 9.53-999 ?-999 ?-999 ? O1 UNL A 135 mLEU.A 43 41.92 34.17 16.78 41.78 34.58 15.88 40.27 34.84 18.52 39.98 35.35 19.62 41.70 34.86 18.05 42.22 36.30 17.99 3 0 6.35-999 ?-999 ?-999 ? C3 PEG A 136 mALA.A 44 39.39 34.23 17.72 39.77 33.84 16.88 37.75 33.35 19.35 38.42 32.34 19.58 37.97 34.17 18.09 37.12 33.60 16.96 2 0 8.36-999 ?-999 ?-999 ? O6 UNL A 135 mGLY^A 45 36.79 33.80 20.16 36.39 34.67 19.88 36.21 34.05 22.47 36.41 35.25 22.30 36.36 33.08 21.33-999.99-999.99-999.99 1 0 10.28-999 ?-999 ?-999 ? C3 PEG A 136 mTHR^A 46 35.88 33.50 23.63 35.66 32.53 23.57 37.04 33.88 25.74 37.22 32.73 26.15 35.84 34.25 24.88 34.51 34.02 25.61 2 0 10.89-999 ?-999 ?-999 ? C3 PEG A 136 mHIS^A 47 37.87 34.88 26.00 37.56 35.75 25.62 38.80 35.26 28.17 38.47 36.42 28.34 39.09 34.74 26.77 40.17 35.56 26.07 3 0 9.93-999 ?-999 ?-999 ? C3 PEG A 136 mARG^A 48 38.93 34.39 29.16 39.32 33.52 28.86 39.72 34.62 31.50 40.40 33.60 31.58 38.54 34.68 30.55 37.60 33.62 31.07 2 0 13.03-999 ?-999 ?-999 ? C3 PEG A 136 mGLY~A 49 39.92 35.68 32.28 39.33 36.46 32.09 42.31 36.12 32.82 42.55 36.23 31.62 40.95 35.68 33.31-999.99-999.99-999.99 1 0 14.14-999 ?-999 ?-999 ? O2 PEG A 136 mHIS~A 50 43.20 36.39 33.77 42.90 36.16 34.69 45.40 36.09 32.60 46.06 36.58 31.69 44.50 36.97 33.46 45.22 37.35 34.75 3 0 13.48-999 ?-999 ?-999 ? O2 PEG A 136 mALA~A 51 45.43 34.79 32.87 44.87 34.50 33.64 45.78 33.89 30.61 46.61 33.97 29.70 46.24 33.89 32.07 46.22 32.48 32.64 2 0 13.81-999 ?-999 ?-999 ? O2 PEG A 136 mALA~A 52 44.47 33.81 30.39 43.91 33.75 31.23 44.20 35.14 28.36 44.46 35.15 27.16 43.89 33.83 29.06 42.40 33.57 29.10 2 0 11.30-999 ?-999 ?-999 ? O2 PEG A 136 mLEU~A 53 44.16 36.24 29.11 43.94 36.13 30.08 45.90 37.59 28.04 46.17 38.05 26.94 44.44 37.52 28.47 43.97 38.71 29.31 3 0 8.68-999 ?-999 ?-999 ? O2 PEG A 136 mALA~A 54 46.82 37.07 28.85 46.45 36.73 29.72 48.43 36.15 27.24 49.17 36.51 26.32 48.23 37.00 28.49 49.03 36.42 29.65 2 0 9.33-999 ?-999 ?-999 ? C1 PEG A 136 mALA~A 55 47.78 34.99 27.22 47.23 34.83 28.03 47.33 34.68 24.81 47.87 34.46 23.72 47.86 34.06 26.10 47.05 32.80 26.43 2 0 9.81-999 ?-999 ?-999 ? C1 PEG A 136 mLEU~A 56 46.25 35.44 24.93 45.90 35.50 25.86 46.59 37.15 23.19 46.82 37.14 21.98 45.63 36.13 23.78 44.35 36.83 24.23 3 0 6.39-999 ?-999 ?-999 ? O2 PEG A 136 mLEU~A 57 47.19 37.97 24.06 46.93 37.83 25.01 49.39 38.32 22.95 49.89 38.79 21.90 48.15 38.98 23.61 48.51 39.91 24.78 3 0 -4.63-999 ?-999 ?-999 ? C1 PEG A 136s mGLN~A 58 49.83 37.18 23.50 49.31 36.88 24.30 50.61 35.88 21.58 51.34 36.02 20.60 50.97 36.46 22.94 51.44 35.34 23.89 2 0 7.81-999 ?-999 ?-999 ? C1 PEG A 136 mLYS~A 59 49.44 35.25 21.50 48.91 35.22 22.35 48.80 35.71 19.16 49.17 35.48 17.99 49.01 34.64 20.26 47.75 33.83 20.52 2 0 8.25-999 ?-999 ?-999 ? C1 PEG A 136 mALA~A 60 48.23 36.85 19.53 47.97 36.88 20.49 49.38 38.40 17.99 49.54 38.54 16.77 48.02 37.95 18.57 47.30 39.10 19.22 2 0 -5.16-999 ?-999 ?-999 ? C2 PEG A 136s mSER~A 61 50.37 38.60 18.86 50.10 38.43 19.81 52.37 38.02 17.47 53.13 38.41 16.56 51.73 39.01 18.45 52.60 39.17 19.69 2 0 6.58-999 ?-999 ?-999 ? O1 PEG A 136 mGLU~A 62 52.05 36.74 17.66 51.44 36.58 18.44 51.85 35.55 15.47 52.48 35.07 14.52 52.54 35.67 16.82 52.43 34.34 17.56 2 0 10.00-999 ?-999 ?-999 ? O1 PEG A 136 mMETA 63 50.60 35.98 15.36 50.33 36.55 16.14 49.50 36.86 13.28 49.22 36.67 12.11 49.71 35.67 14.23 48.32 35.11 14.73 2 0 8.57-999 ?-999 ?-999 ? O1 UNL A 135 mVAL^A 64 49.56 38.07 13.82 49.92 38.11 14.75 49.96 40.46 13.34 50.46 40.65 14.47 49.11 39.23 13.05 47.61 39.54 13.27 3 0 6.44-999 ?-999 ?-999 ? O1 UNL A 135 mGLU^A 65 50.17 41.25 12.29 49.86 40.86 11.43 49.64 43.54 12.26 48.84 43.44 11.33 50.79 42.56 12.37 51.77 42.75 11.21 2 0 7.81-999 ?-999 ?-999 ? O1 UNL A 135 mILE^A 66 49.50 44.43 13.24 50.25 44.41 13.91 48.88 46.78 13.48 49.79 47.04 14.29 48.37 45.36 13.32 47.45 45.06 14.52 3 0 -6.34-999 ?-999 ?-999 ? O1 UNL A 135s mSER~A 67 48.28 47.70 12.73 47.62 47.36 12.06 47.34 49.92 12.94 46.33 49.61 12.32 48.60 49.09 12.90 49.53 49.58 11.80 2 0 8.46-999 ?-999 ?-999 ? O3 UNL A 135 mTYR~A 68 47.40 50.99 13.72 48.29 51.13 14.15 46.73 53.25 13.36 47.56 53.91 14.01 46.28 51.89 13.90 45.93 51.95 15.41 3 0 8.67-999 ?-999 ?-999 ? O5 UNL A 135 mPRO~A 69 46.31 53.61 12.13 45.66 52.99 11.69 46.48 56.13 12.32 47.27 57.08 12.30 46.82 54.86 11.54 46.19 54.91 10.13 3 0 11.84-999 ?-999 ?-999 ? O3 UNL A 135 mGLU~A 70 45.31 56.15 12.96 44.80 55.29 12.90 44.36 56.93 15.09 44.00 55.76 15.33 44.82 57.32 13.69 43.69 58.00 12.90 2 0 12.74-999 ?-999 ?-999 ? O5 UNL A 135 mPRO~A 71 44.36 57.88 16.01 44.66 58.79 15.72 42.42 57.18 17.43 41.63 57.69 16.65 43.92 57.51 17.36 44.23 58.76 18.20 3 0 12.36-999 ?-999 ?-999 ? O5 UNL A 135 mPRO~A 72 42.06 56.28 18.33 42.80 55.91 18.90 39.83 57.02 19.10 40.39 57.98 19.69 40.64 55.93 18.43 40.65 54.68 19.31 3 0 10.60-999 ?-999 ?-999 ? O5 UNL A 135 mGLU^A 73 38.51 56.85 19.00 38.27 56.06 18.42 36.97 56.95 20.84 36.76 55.71 20.81 37.51 57.67 19.64 36.36 57.94 18.65 2 0 13.04-999 ?-999 ?-999 ? O5 UNL A 135 mPHE^A 74 36.78 57.69 21.93 37.06 58.64 21.83 34.81 57.75 23.34 34.69 58.99 23.37 36.19 57.13 23.15 37.09 57.39 24.36 3 0 14.21-999 ?-999 ?-999 ? O5 UNL A 135 mVAL^A 75 33.80 56.90 23.48 34.05 55.94 23.35 32.06 56.63 25.09 31.97 55.40 25.11 32.45 57.33 23.80 31.47 56.98 22.69 3 0 16.31-999 ?-999 ?-999 ? O5 UNL A 135 mALA^A 76 31.84 57.42 26.15 31.77 58.39 25.92 30.40 57.42 28.15 30.06 58.60 28.07 31.71 56.92 27.51 32.93 57.38 28.38 2 0 18.36-999 ?-999 ?-999 ? O5 UNL A 135 mGLN^A 77 29.69 56.50 28.80 30.06 55.57 28.72 28.33 55.74 30.62 28.52 54.54 30.34 28.50 56.82 29.56 27.27 56.91 28.63 2 0 21.31-999 ?-999 ?-999 ? O5 UNL A 135 mGLY~A 78 28.06 56.16 31.85 27.99 57.15 31.96 29.15 54.43 33.14 30.23 55.00 33.22 27.88 55.22 32.92-999.99-999.99-999.99 1 0 23.13-999 ?-999 ?-999 ? O5 UNL A 135 mGLU~A 79 29.01 53.11 33.19 28.07 52.80 33.07 30.75 51.75 32.06 31.63 50.90 32.04 30.14 52.20 33.39 29.67 50.96 34.15 2 0 21.12-999 ?-999 ?-999 ? O5 UNL A 135 mARG^A 80 30.27 52.31 30.96 29.64 53.07 31.13 31.59 52.81 28.92 31.42 54.02 29.03 30.65 51.85 29.63 29.37 51.64 28.81 2 0 17.85-999 ?-999 ?-999 ? O5 UNL A 135 mVAL^A 81 32.58 52.26 28.23 32.67 51.27 28.38 33.49 52.21 26.04 33.88 51.05 26.02 33.46 53.00 27.34 34.90 53.13 27.92 3 0 15.15-999 ?-999 ?-999 ? O5 UNL A 135 mLEU^A 82 32.98 52.81 24.97 32.53 53.69 25.15 34.19 52.91 22.92 34.25 54.14 22.85 33.07 52.21 23.66 31.74 52.31 22.94 3 0 12.61-999 ?-999 ?-999 ? O5 UNL A 135 mVAL^A 83 35.12 52.11 22.41 34.94 51.14 22.56 36.07 52.30 20.21 35.87 51.14 19.83 36.29 52.59 21.70 37.59 51.93 22.21 3 0 9.95-999 ?-999 ?-999 ? O5 UNL A 135 mVAL^A 84 36.11 53.35 19.39 36.37 54.20 19.84 37.07 53.55 17.18 37.70 54.57 17.36 35.80 53.27 17.97 34.72 54.31 17.57 3 0 9.50-999 ?-999 ?-999 ? O5 UNL A 135 mGLY^A 85 37.47 52.60 16.33 36.86 51.82 16.23 38.83 52.05 14.31 37.85 51.48 13.82 38.73 52.78 15.63-999.99-999.99-999.99 1 0 7.72-999 ?-999 ?-999 ? O5 UNL A 135 mPHE^A 86 40.03 52.09 13.76 40.72 52.53 14.34 41.72 50.99 12.47 42.62 51.60 13.04 40.30 51.53 12.44 40.09 52.59 11.36 3 0 7.28-999 ?-999 ?-999 ? O3 UNL A 135 mALA^A 87 41.89 49.80 11.90 41.04 49.40 11.54 43.46 48.67 10.43 42.53 48.36 9.67 43.18 49.14 11.82 43.24 47.90 12.76 2 0 5.25-999 ?-999 ?-999 ? O3 UNL A 135 mTHR^A 88 44.75 48.60 10.11 45.36 49.09 10.73 46.13 46.76 9.46 46.77 46.88 10.52 45.21 47.87 8.95 45.94 48.77 7.96 2 0 6.78-999 ?-999 ?-999 ? O3 UNL A 135 mGLY^A 89 46.17 45.64 8.76 45.61 45.62 7.93 47.43 43.56 8.16 47.03 43.64 7.00 46.99 44.55 9.22-999.99-999.99-999.99 1 0 6.93-999 ?-999 ?-999 ? O3 UNL A 135 mARG^A 90 48.27 42.63 8.60 48.55 42.76 9.55 48.83 40.28 8.61 49.33 40.31 9.74 48.73 41.55 7.78 50.05 41.89 7.13 2 0 9.00-999 ?-999 ?-999 ? O2 UNL A 135 mVAL^A 91 48.30 39.20 8.07 47.89 39.36 7.17 49.63 37.22 8.39 49.97 37.04 7.22 48.33 37.91 8.73 47.11 37.03 8.32 3 0 9.17-999 ?-999 ?-999 ? O1 UNL A 135 mLYS~A 92 50.41 36.87 9.41 49.99 36.98 10.31 51.80 35.06 8.38 52.65 34.89 7.50 51.76 36.38 9.17 52.54 36.29 10.49 2 0 11.61-999 ?-999 ?-999 ? O1 UNL A 135 mSER~A 93 50.88 34.13 8.67 50.17 34.44 9.30 50.50 32.74 6.65 51.02 31.98 5.84 50.95 32.77 8.10 50.08 31.81 8.90 2 0 13.75-999 ?-999 ?-999 ? O1 UNL A 135 mTHR~A 94 49.55 33.60 6.31 49.23 34.20 7.05 49.58 34.79 4.12 49.38 34.80 2.91 49.03 33.63 4.96 47.50 33.81 4.97 2 0 14.41-999 ?-999 ?-999 ? O2 UNL A 135 mASN~A 95 50.19 35.79 4.78 50.28 35.61 5.76 49.53 37.91 3.59 49.77 38.87 2.85 50.67 37.04 4.15 51.72 36.76 3.05 2 0 14.07-999 ?-999 ?-999 ? O2 UNL A 135 mARG~A 96 48.30 37.62 3.98 48.24 36.86 4.63 46.89 39.62 4.28 47.03 39.60 5.48 47.14 38.37 3.46 45.90 37.49 3.42 2 0 12.37-999 ?-999 ?-999 ? O2 UNL A 135 mTHR^A 97 46.53 40.70 3.62 46.42 40.54 2.64 44.83 42.25 4.54 43.97 41.64 3.92 46.34 41.99 4.27 46.98 43.12 3.45 2 0 10.58-999 ?-999 ?-999 ? O2 UNL A 135 mPHE^A 98 44.52 43.15 5.47 45.29 43.53 5.97 43.09 44.93 6.30 44.09 45.46 6.78 43.15 43.54 5.71 42.45 42.55 6.65 3 0 8.02-999 ?-999 ?-999 ? O3 UNL A 135 mGLU^A 99 41.88 45.48 6.25 41.23 44.99 5.67 40.31 46.35 7.83 39.55 45.43 7.49 41.54 46.70 6.98 41.29 47.88 6.04 2 0 6.92-999 ?-999 ?-999 ? O3 UNL A 135 mASP^A 100 40.14 47.01 8.96 40.78 47.77 9.10 38.60 47.90 10.57 39.41 48.58 11.20 39.07 46.63 9.91 39.60 45.64 10.98 2 0 -4.90-999 ?-999 ?-999 ? O3 UNL A 135s mASP^A 101 37.33 48.25 10.37 36.92 47.78 9.59 36.05 48.47 12.39 35.33 47.48 12.22 36.63 49.23 11.22 35.53 49.97 10.47 2 0 7.25-999 ?-999 ?-999 ? O3 UNL A 135 mTRP^A 102 36.41 48.89 13.60 36.92 49.75 13.61 35.50 49.00 15.94 35.78 50.20 16.05 36.06 48.15 14.79 37.28 47.37 15.29 3 0 5.97-999 ?-999 ?-999 ? O5 UNL A 135 mVAL^A 103 34.74 48.34 16.81 34.46 47.43 16.49 34.73 47.89 19.19 34.45 46.69 19.09 34.37 48.89 18.10 32.86 49.21 18.16 3 0 7.67-999 ?-999 ?-999 ? O5 UNL A 135 mPHE^A 104 35.34 48.40 20.27 35.65 49.34 20.17 34.58 48.19 22.52 34.66 49.37 22.85 35.53 47.62 21.49 36.97 47.71 22.02 3 0 -7.69-999 ?-999 ?-999 ? O5 UNL A 135s mALA^A 105 33.64 47.39 22.98 33.68 46.48 22.58 33.13 47.29 25.30 33.23 46.07 25.51 32.64 47.82 23.97 31.26 47.27 23.64 2 0 11.43-999 ?-999 ?-999 ? O5 UNL A 135 mILE^A 106 33.45 48.23 26.17 33.20 49.16 25.88 33.24 48.35 28.61 32.58 49.39 28.57 34.12 47.94 27.43 35.52 48.59 27.50 3 0 13.09-999 ?-999 ?-999 ? O5 UNL A 135 mTHR^A 107 33.25 47.52 29.65 33.73 46.66 29.47 33.74 47.92 31.97 34.61 47.04 32.04 32.63 47.82 30.94 31.61 46.75 31.35 2 0 16.45-999 ?-999 ?-999 ? O2 PEG A 136 mVAL^A 108 33.73 49.02 32.73 33.01 49.66 32.50 33.92 49.28 35.10 32.91 49.98 35.21 34.69 49.25 33.79 35.39 50.60 33.64 3 0 17.73-999 ?-999 ?-999 ? O2 PEG A 136 mARG^A 109 34.41 48.51 36.08 35.19 47.95 35.79 34.99 48.43 38.44 35.99 47.73 38.23 33.86 48.49 37.43 32.97 47.26 37.63 2 0 20.67-999 ?-999 ?-999 ? O2 PEG A 136 mLYS~A 110 34.85 49.17 39.55 34.00 49.70 39.59 37.25 49.51 39.99 38.27 48.91 40.37 35.88 49.18 40.59 35.92 47.83 41.33 2 0 22.72-999 ?-999 ?-999 ? O2 PEG A 136 mSER~A 111 37.26 50.41 39.01 36.34 50.70 38.72 39.28 49.87 37.62 40.46 50.08 37.31 38.49 50.92 38.42 39.37 51.56 39.50 2 0 20.71-999 ?-999 ?-999 ? O2 PEG A 136 mLYS^A 112 38.59 48.79 37.24 37.64 48.78 37.53 38.33 47.43 35.23 37.09 47.44 35.30 39.19 47.71 36.47 39.22 46.43 37.30 2 0 17.52-999 ?-999 ?-999 ? O2 PEG A 136 mVAL^A 113 38.98 47.14 34.12 39.97 47.31 34.15 37.74 45.23 33.26 38.50 44.34 33.64 38.28 46.63 32.95 39.19 46.58 31.72 3 0 14.36-999 ?-999 ?-999 ? O2 PEG A 136 mTHR^A 114 36.42 45.07 33.13 35.94 45.87 32.78 35.21 43.01 32.31 35.19 41.79 32.37 35.77 43.81 33.49 34.62 44.06 34.52 2 0 15.28-999 ?-999 ?-999 ? O2 PEG A 136 mSER^A 115 34.74 43.69 31.26 34.79 44.68 31.36 34.58 43.78 28.86 34.52 45.03 28.86 34.20 43.00 30.08 32.67 42.94 30.14 2 0 13.54-999 ?-999 ?-999 ? O2 PEG A 136 mILE^A 116 34.98 43.06 27.83 35.06 42.08 28.03 34.54 42.74 25.51 34.60 41.53 25.59 35.27 43.62 26.52 36.78 43.54 26.21 3 0 10.50-999 ?-999 ?-999 ? C4 PEG A 136 mARG^A 117 33.86 43.37 24.56 33.72 44.35 24.72 33.78 43.44 22.16 33.53 44.63 22.08 33.38 42.65 23.39 31.86 42.46 23.42 2 0 9.72-999 ?-999 ?-999 ? O6 UNL A 135 mGLU^A 118 34.42 42.76 21.20 34.63 41.81 21.44 33.67 43.18 18.88 33.05 42.11 18.76 34.77 43.36 19.94 36.06 42.75 19.38 2 0 6.70-999 ?-999 ?-999 ? O6 UNL A 135s mTYR^A 119 33.54 44.22 18.06 34.08 45.01 18.34 33.64 44.58 15.73 34.17 45.67 15.67 32.69 44.23 16.89 31.57 45.24 17.03 3 0 8.19-999 ?-999 ?-999 ? O6 UNL A 135 mILE~A 120 33.83 43.61 14.83 33.20 42.84 14.92 34.33 43.10 12.49 33.23 42.56 12.42 34.86 43.66 13.82 36.12 42.86 14.28 3 0 5.90-999 ?-999 ?-999 ? O4 UNL A 135 mASP~A 121 35.12 43.26 11.43 35.94 43.80 11.60 35.17 41.21 10.11 36.25 40.83 9.64 34.78 42.69 10.12 35.49 43.46 9.00 2 0 7.48-999 ?-999 ?-999 ? O4 UNL A 135 mTHR~A 122 34.28 40.39 10.65 33.42 40.82 10.94 34.79 38.24 9.45 35.59 37.30 9.34 34.58 38.96 10.80 33.49 38.26 11.65 2 0 8.46-999 ?-999 ?-999 ? O4 UNL A 135 mLEU~A 123 34.05 38.62 8.42 33.35 39.30 8.65 35.68 38.35 6.59 36.37 37.47 6.11 34.26 38.06 7.08 33.24 38.63 6.10 3 0 11.26-999 ?-999 ?-999 ? O4 UNL A 135 mALA~A 124 36.13 39.58 6.74 35.48 40.21 7.16 38.55 39.15 7.04 39.52 38.66 6.45 37.48 39.96 6.29 37.70 41.47 6.51 2 0 9.43-999 ?-999 ?-999 ? O3 UNL A 135 mLEU~A 125 38.39 39.02 8.35 37.55 39.43 8.70 39.40 36.84 8.90 40.48 36.21 8.91 39.39 38.34 9.18 39.12 38.60 10.67 3 0 7.14-999 ?-999 ?-999 ? O2 UNL A 135 mALA~A 126 38.23 36.26 8.64 37.44 36.87 8.74 38.89 34.64 6.93 39.71 33.72 6.80 38.15 34.84 8.26 36.70 34.36 8.16 2 0 10.57-999 ?-999 ?-999 ? O2 UNL A 135 mARG~A 127 38.62 35.48 5.94 37.94 36.18 6.16 40.79 35.49 4.80 41.54 34.71 4.24 39.28 35.37 4.65 38.74 36.41 3.70 2 0 12.27-999 ?-999 ?-999 ? O2 UNL A 135 mALA~A 128 41.23 36.50 5.54 40.50 37.00 6.00 43.42 35.70 6.37 44.60 35.49 6.11 42.67 36.82 5.66 42.87 38.15 6.36 2 0 10.21-999 ?-999 ?-999 ? O2 UNL A 135 mTHR~A 129 42.74 35.00 7.28 41.78 35.27 7.37 43.08 32.56 7.49 43.47 31.53 8.08 43.37 33.93 8.07 42.92 34.00 9.55 2 0 10.59-999 ?-999 ?-999 ? O2 UNL A 135 mASN~A 130 42.40 32.51 6.35 42.16 33.41 5.98 41.10 30.42 6.60 41.11 29.18 6.54 42.02 31.26 5.70 43.29 30.50 5.26 2 0 14.10-999 ?-999 ?-999 ? O2 UNL A 135 mPHE~A 131 40.31 31.12 7.43 40.54 32.09 7.39 39.76 29.75 9.47 39.06 28.85 9.98 39.23 30.58 8.30 38.17 29.83 7.47 3 0 13.70-999 ?-999 ?-999 ? O2 UNL A 135 mASN~A 132 40.95 30.11 9.94 41.30 30.96 9.55 41.07 29.58 12.28 41.47 30.50 12.97 41.67 29.32 10.92 43.16 29.69 10.91 2 0 13.46-999 ?-999 ?-999 ? O1 UNL A 135 mALA~A 133 40.09 28.78 12.66 39.81 28.11 11.97 40.46 28.51 15.13 40.12 28.70 16.31 39.49 28.88 13.98 38.22 28.02 14.05 2 0 13.50-999 ?-999 ?-999 ? O6 UNL A 135 mTHR~A 134 41.65 28.00 14.80 41.78 27.90 13.81 43.72 28.73 16.04 44.66 28.97 15.27 42.68 27.62 15.79 43.42 26.34 15.36 2 0 13.80-999 ?-999 ?-999 ? C3 PEG A 136 mGLY~B 0 20.88 70.17 18.52 20.71 69.98 17.55 22.24 69.56 20.48 22.54 68.47 19.93 21.13 70.45 19.96-999.99-999.99-999.99 1 0 24.92-999 ?-999 ?-999 ? C1 PEG B 136 mMETB 1 22.86 69.99 21.58 22.46 70.82 21.98 23.63 68.25 23.17 24.46 67.46 23.58 24.02 69.28 22.13 25.00 70.26 22.78 2 0 25.71-999 ?-999 ?-999 ? C2 PEG B 136 mSER~B 2 22.39 68.28 23.65 21.81 68.99 23.24 22.09 65.89 24.27 21.51 65.48 23.27 21.95 67.34 24.69 20.49 67.54 25.03 2 0 25.15-999 ?-999 ?-999 ? O5 UNL B 135 mTHR~B 3 22.79 65.11 25.10 23.20 65.60 25.87 21.56 63.01 24.83 21.27 62.24 23.91 22.95 63.67 24.88 23.74 63.04 26.01 2 0 22.13-999 ?-999 ?-999 ? O5 UNL B 135 mGLN~B 4 20.72 63.29 25.83 21.05 63.97 26.48 18.53 62.99 24.72 17.82 62.15 24.16 19.42 62.62 25.90 18.75 62.85 27.25 2 0 21.87-999 ?-999 ?-999 ? O5 UNL B 135 mGLU~B 5 18.61 64.24 24.27 19.24 64.83 24.77 18.30 63.97 21.85 17.50 63.54 21.01 17.80 64.64 23.11 17.81 66.16 22.94 2 0 21.54-999 ?-999 ?-999 ? C1 PEG B 136 mASN~B 6 19.61 63.83 21.72 20.16 64.23 22.45 19.83 61.65 20.52 19.55 61.09 19.45 20.14 63.15 20.54 21.61 63.47 20.37 2 0 19.04-999 ?-999 ?-999 ? C1 PEG B 136 mVAL~B 7 19.83 61.03 21.69 20.16 61.59 22.45 17.93 59.53 21.36 17.59 58.62 20.58 19.39 59.65 21.82 19.55 59.15 23.27 3 0 17.16-999 ?-999 ?-999 ? O5 UNL B 135 mGLN~B 8 17.08 60.45 21.81 17.46 61.12 22.45 15.49 60.61 19.86 14.61 59.96 19.25 15.68 60.42 21.37 14.84 61.39 22.18 2 0 17.30-999 ?-999 ?-999 ? C1 PEG B 136 mILE~B 9 16.32 61.45 19.24 16.95 61.94 19.84 16.57 60.27 17.13 15.90 59.87 16.17 16.28 61.61 17.78 17.26 62.70 17.29 3 0 15.79-999 ?-999 ?-999 ? C1 PEG B 136 mVAL~B 10 17.57 59.57 17.64 18.03 60.02 18.41 16.76 57.27 17.26 16.43 56.53 16.33 17.94 58.26 17.11 19.26 57.74 17.74 3 0 12.83-999 ?-999 ?-999 ? C1 PEG B 136 mLYS~B 11 16.14 57.26 18.44 16.56 57.86 19.12 13.84 56.79 17.74 13.21 55.89 17.19 14.97 56.44 18.71 14.52 56.58 20.17 2 0 12.77-999 ?-999 ?-999 ? C1 PEG B 136 mASP~B 12 13.64 58.08 17.47 14.28 58.69 17.95 12.84 58.06 15.12 11.89 57.68 14.37 12.58 58.53 16.56 12.47 60.06 16.62 2 0 13.19-999 ?-999 ?-999 ? C1 PEG B 136 mPHE~B 13 14.10 58.08 14.74 14.70 58.46 15.44 14.20 56.14 13.27 13.50 55.78 12.32 14.58 57.62 13.44 16.11 57.91 13.38 3 0 10.27-999 ?-999 ?-999 ? C1 PEG B 136 mPHE~B 14 14.63 55.31 14.22 15.14 55.71 14.98 12.83 53.62 14.25 12.31 52.76 13.55 14.35 53.89 14.08 15.29 53.06 14.96 3 0 7.79-999 ?-999 ?-999 ? C1 PEG B 136 mALA~B 15 12.12 54.35 15.09 12.66 55.01 15.61 9.95 54.53 13.90 9.00 53.84 13.48 10.65 54.17 15.21 10.07 54.97 16.34 2 0 10.33-999 ?-999 ?-999 ? C1 PEG B 136 mALA~B 16 10.38 55.62 13.25 11.12 56.12 13.70 9.95 54.89 10.93 9.03 54.62 10.13 9.77 56.00 11.96 10.31 57.35 11.42 2 0 10.43-999 ?-999 ?-999 ? C1 PEG B 136 mMETB 17 11.13 54.26 10.93 11.81 54.58 11.59 10.53 51.94 10.40 10.01 51.24 9.52 11.34 53.17 9.99 12.81 52.85 9.75 2 0 -6.91-999 ?-999 ?-999 ? C1 PEG B 136s mGLY~B 18 10.37 51.71 11.71 10.90 52.31 12.30 8.02 50.85 11.74 7.39 49.90 11.27 9.46 50.65 12.21-999.99-999.99-999.99 1 0 8.01-999 ?-999 ?-999 ? O1 PEG B 136 mARG~B 19 7.52 52.08 11.85 8.13 52.71 12.32 6.10 52.46 9.79 5.00 52.53 9.25 6.20 52.44 11.32 5.77 53.82 11.82 2 0 11.07-999 ?-999 ?-999 ? O1 PEG B 136 mGLY~B 20 7.23 52.39 9.10 8.02 52.12 9.64 6.77 54.09 7.39 6.08 54.33 6.38 7.28 52.69 7.66-999.99-999.99-999.99 1 0 9.77-999 ?-999 ?-999 ? O1 PEG B 136 mASP~B 21 7.08 55.02 8.29 7.58 54.68 9.08 7.81 57.08 7.33 8.77 57.60 7.89 6.71 56.41 8.13 6.54 57.08 9.50 2 0 12.43-999 ?-999 ?-999 ? C1 PEG B 136 mLYS~B 22 7.68 57.05 6.01 6.82 56.65 5.69 8.99 59.06 5.33 10.16 59.48 5.33 8.71 57.58 5.10 8.30 57.34 3.64 2 0 12.28-999 ?-999 ?-999 ? C1 PEG B 136 mLYS~B 23 7.94 59.84 5.53 7.07 59.37 5.54 8.69 61.62 7.09 9.55 62.50 7.18 8.10 61.28 5.72 6.75 61.99 5.54 2 0 15.36-999 ?-999 ?-999 ? C1 PEG B 136 mGLY~B 24 8.25 60.92 8.13 7.52 60.27 7.91 10.28 60.70 9.58 11.08 61.33 10.27 8.81 61.12 9.47-999.99-999.99-999.99 1 0 14.58-999 ?-999 ?-999 ? C1 PEG B 136 mLEU~B 25 10.63 59.63 8.88 9.88 59.17 8.42 12.88 60.30 8.19 13.92 60.71 8.74 12.02 59.19 8.82 12.11 57.91 8.00 3 0 11.36-999 ?-999 ?-999 ? C1 PEG B 136 mLEU~B 26 12.45 60.80 7.03 11.59 60.42 6.69 13.34 63.13 7.15 14.34 63.83 7.07 13.24 61.83 6.35 12.72 62.09 4.93 3 0 13.67-999 ?-999 ?-999 ? C1 PEG B 136 mALA~B 27 12.32 63.40 7.96 11.63 62.69 7.97 13.35 64.69 9.80 13.70 65.79 10.23 12.23 64.62 8.76 10.86 64.69 9.44 2 0 16.43-999 ?-999 ?-999 ? C1 PEG B 136 mVAL~B 28 13.86 63.53 10.20 13.43 62.73 9.80 16.30 62.99 10.57 17.20 62.63 11.32 14.96 63.46 11.16 14.59 62.61 12.45 3 0 15.01-999 ?-999 ?-999 ? C1 PEG B 136 mSER^B 29 16.41 63.03 9.24 15.60 63.41 8.79 18.13 63.71 7.68 17.42 64.39 6.95 17.57 62.55 8.50 17.18 61.42 7.53 2 0 13.70-999 ?-999 ?-999 ? C2 PEG B 136 mALA^B 30 19.45 63.88 7.77 19.91 63.31 8.45 19.93 64.52 5.44 19.89 63.36 5.04 20.15 64.84 6.93 21.61 64.87 7.24 2 0 16.17-999 ?-999 ?-999 ? C2 PEG B 136 mGLU^B 31 19.84 65.54 4.62 19.87 66.44 5.06 20.91 64.53 2.61 20.78 63.86 1.59 19.70 65.32 3.18 19.47 66.63 2.40 2 0 17.20-999 ?-999 ?-999 ? C2 PEG B 136 mASP^B 32 22.07 64.64 3.27 22.04 65.27 4.05 23.64 62.83 3.88 24.80 62.39 3.94 23.26 63.92 2.88 24.38 64.90 2.62 2 0 16.76-999 ?-999 ?-999 ? C2 PEG B 136 mILE^B 33 22.63 62.27 4.55 21.74 62.68 4.35 23.67 60.07 4.82 23.38 59.68 3.69 22.84 61.17 5.49 21.53 60.64 6.01 3 0 13.51-999 ?-999 ?-999 ? C2 PEG B 136 mGLU^B 34 24.69 59.60 5.52 24.81 60.03 6.41 25.42 57.33 5.95 25.66 57.44 7.14 25.56 58.53 5.02 26.99 59.01 5.01 2 0 12.31-999 ?-999 ?-999 ? C3 PEG B 136 mTRP^B 35 25.05 56.18 5.41 24.91 56.25 4.42 25.77 53.88 5.56 25.53 53.44 4.44 24.86 54.96 6.17 23.39 54.56 6.13 3 0 8.74-999 ?-999 ?-999 ? C3 PEG B 136 mILE^B 36 26.79 53.46 6.32 26.80 53.86 7.23 27.53 51.15 6.47 27.49 51.03 7.70 27.80 52.49 5.85 29.24 52.94 6.18 3 0 9.13-999 ?-999 ?-999 ? C4 PEG B 136 mILE^B 37 27.38 50.16 5.61 27.48 50.43 4.65 28.21 47.90 5.48 28.40 47.84 4.27 27.10 48.80 6.04 25.71 48.29 5.58 3 0 6.83-999 ?-999 ?-999 ? O6 UNL B 135 mPRO~B 38 29.00 47.26 6.37 28.77 47.35 7.34 29.70 45.09 5.39 28.56 44.68 5.58 30.11 46.49 5.85 31.03 46.35 7.05 3 0 8.65-999 ?-999 ?-999 ? O6 UNL B 135 mGLY~B 39 30.67 44.37 4.83 31.51 44.88 4.65 30.14 42.70 3.06 30.25 43.59 2.17 30.51 42.96 4.50-999.99-999.99-999.99 1 0 9.93-999 ?-999 ?-999 ? O6 UNL B 135 mGLU~B 40 29.66 41.48 2.84 29.62 40.90 3.65 27.91 40.31 1.72 27.83 39.11 2.05 29.22 41.04 1.53 30.29 40.19 0.87 2 0 11.54-999 ?-999 ?-999 ? O6 UNL B 135 mTRP~B 41 26.86 41.08 1.58 27.10 42.02 1.34 24.66 41.73 1.08 25.17 42.80 0.79 25.50 40.64 1.74 25.14 40.37 3.20 3 0 -9.31-999 ?-999 ?-999 ? O1 UNL B 135s mPRO~B 42 23.42 41.41 0.76 23.08 40.55 1.13 22.54 43.80 0.38 22.51 44.67 -0.47 22.66 42.35 -0.08 21.31 41.67 -0.19 3 0 9.01-999 ?-999 ?-999 ? O1 UNL B 135 mLEU~B 43 22.52 44.05 1.69 22.54 43.22 2.26 23.81 46.16 2.36 23.85 47.37 2.68 22.47 45.44 2.22 21.75 45.48 3.54 3 0 6.41-999 ?-999 ?-999 ? C3 PEG B 136 mALA~B 44 24.90 45.44 2.15 24.72 44.49 1.93 26.41 47.16 1.25 25.91 47.11 0.12 26.23 46.02 2.24 27.31 44.97 2.04 2 0 8.44-999 ?-999 ?-999 ? O6 UNL B 135 mGLY^B 45 27.10 48.19 1.71 27.36 48.12 2.67 27.41 50.60 1.64 27.16 50.60 2.84 27.46 49.31 0.89-999.99-999.99-999.99 1 0 10.17-999 ?-999 ?-999 ? C3 PEG B 136 mTHR^B 46 27.64 51.69 0.90 27.87 51.49 -0.05 26.34 53.68 0.75 26.21 53.72 -0.48 27.55 53.05 1.41 28.90 53.78 1.19 2 0 11.08-999 ?-999 ?-999 ? C3 PEG B 136 mHIS^B 47 25.38 54.03 1.60 25.63 53.92 2.56 24.07 56.02 1.55 24.22 56.36 2.72 24.09 54.54 1.19 22.97 53.81 1.94 3 0 10.10-999 ?-999 ?-999 ? C3 PEG B 136 mARG^B 48 23.89 56.91 0.58 23.69 56.52 -0.32 22.83 59.14 0.27 22.62 59.12 -0.93 24.00 58.33 0.86 25.32 58.88 0.30 2 0 13.06-999 ?-999 ?-999 ? C3 PEG B 136 mGLY~B 49 22.10 59.81 1.16 22.38 59.65 2.11 19.65 60.06 1.09 19.52 58.88 1.42 21.00 60.68 0.81-999.99-999.99-999.99 1 0 14.11-999 ?-999 ?-999 ? C2 PEG B 136 mHIS~B 50 18.64 60.90 0.91 18.90 61.81 0.58 16.75 59.38 0.28 16.12 58.43 0.74 17.26 60.49 1.19 16.32 61.68 1.14 3 0 13.39-999 ?-999 ?-999 ? C2 PEG B 136 mALA~B 51 17.03 59.47 -1.01 17.53 60.29 -1.28 17.23 57.05 -1.51 16.58 55.99 -1.57 16.63 58.40 -1.94 17.04 58.78 -3.39 2 0 13.69-999 ?-999 ?-999 ? C2 PEG B 136 mALA~B 52 18.50 57.09 -1.12 18.90 58.01 -1.12 18.62 55.32 0.54 18.45 54.11 0.68 19.24 55.90 -0.73 20.73 56.26 -0.49 2 0 11.17-999 ?-999 ?-999 ? C2 PEG B 136 mLEU~B 53 18.33 56.20 1.49 18.54 57.14 1.24 16.40 55.07 2.57 16.16 53.96 3.09 17.74 55.77 2.78 17.61 56.96 3.70 3 0 8.54-999 ?-999 ?-999 ? C2 PEG B 136 mALA~B 54 15.55 55.66 1.73 15.87 56.52 1.32 14.42 53.71 0.76 13.75 52.74 1.09 14.25 55.07 1.46 13.42 56.01 0.63 2 0 9.55-999 ?-999 ?-999 ? C2 PEG B 136 mALA~B 55 15.36 53.64 -0.18 15.87 54.48 -0.35 16.15 51.34 0.04 15.75 50.22 -0.07 15.61 52.41 -0.89 16.57 52.61 -2.07 2 0 9.64-999 ?-999 ?-999 ? C2 PEG B 136 mLEU~B 56 17.00 51.68 0.99 17.20 52.66 1.00 16.50 50.09 2.80 16.46 48.88 3.00 17.60 50.69 1.90 18.68 51.35 2.78 3 0 6.20-999 ?-999 ?-999 ? C2 PEG B 136 mLEU~B 57 15.64 50.95 3.31 15.78 51.91 3.05 13.64 49.53 3.45 13.27 48.49 4.01 14.59 50.48 4.19 13.86 51.64 4.83 3 0 -4.91-999 ?-999 ?-999 ? O1 PEG B 136s mGLN~B 58 13.28 49.84 2.21 13.63 50.71 1.87 13.19 47.60 1.21 12.62 46.54 1.39 12.45 48.92 1.44 11.99 49.56 0.13 2 0 7.49-999 ?-999 ?-999 ? O1 PEG B 136 mLYS~B 59 14.46 47.67 0.81 14.82 48.60 0.74 15.38 45.53 1.71 15.20 44.33 1.57 15.24 46.46 0.51 16.63 46.82 -0.06 2 0 7.69-999 ?-999 ?-999 ? O1 PEG B 136 mALA~B 60 15.70 46.10 2.87 15.87 47.08 2.79 14.47 44.69 4.48 14.45 43.50 4.81 15.79 45.38 4.12 16.15 46.33 5.21 2 0 -4.60-999 ?-999 ?-999 ? O1 PEG B 136s mSER~B 61 13.36 45.44 4.40 13.54 46.38 4.13 11.72 43.68 3.85 11.13 42.67 4.30 12.02 44.90 4.70 10.97 45.99 4.49 2 0 5.71-999 ?-999 ?-999 ? O1 PEG B 136 mGLU~B 62 12.11 43.74 2.59 12.62 44.56 2.34 12.75 41.51 1.75 12.35 40.38 1.48 11.80 42.68 1.67 11.77 43.20 0.23 2 0 9.02-999 ?-999 ?-999 ? O1 PEG B 136 mMETB 63 13.99 41.77 2.16 14.10 42.72 2.44 15.06 39.88 3.40 15.30 38.67 3.33 15.08 40.78 2.18 16.45 41.46 2.17 2 0 7.79-999 ?-999 ?-999 ? O1 UNL B 135 mVAL^B 64 14.81 40.48 4.55 14.54 41.44 4.48 13.82 40.00 6.80 13.14 41.04 6.78 14.94 39.74 5.80 16.32 40.04 6.46 3 0 -6.08-999 ?-999 ?-999 ? O1 UNL B 135s mGLU^B 65 13.62 39.02 7.65 14.12 38.18 7.42 13.75 39.24 9.99 14.63 38.41 10.15 12.78 39.11 8.80 11.97 37.84 8.85 2 0 7.72-999 ?-999 ?-999 ? O1 UNL B 135 mILE^B 66 13.61 40.30 10.78 12.83 40.88 10.54 13.75 40.72 13.20 12.65 41.27 13.23 14.52 40.59 11.88 15.30 41.89 11.64 3 0 -6.55-999 ?-999 ?-999 ? O1 UNL B 135s mSER~B 67 14.34 40.20 14.27 15.20 39.73 14.07 14.90 40.72 16.58 16.06 40.35 16.40 13.79 40.31 15.62 13.19 38.98 16.06 2 0 8.75-999 ?-999 ?-999 ? O3 UNL B 135 mTYR~B 68 14.52 41.49 17.60 13.55 41.73 17.59 14.90 41.39 19.96 13.91 41.91 20.48 15.43 41.94 18.64 15.50 43.47 18.64 3 0 8.79-999 ?-999 ?-999 ? O5 UNL B 135 mPRO~B 69 15.49 40.30 20.48 16.26 39.95 19.94 14.97 40.63 22.96 14.10 40.49 23.83 15.02 39.70 21.75 16.01 38.55 22.00 3 0 12.10-999 ?-999 ?-999 ? O5 UNL B 135 mGLU~B 70 15.91 41.56 23.04 16.59 41.50 22.30 16.09 43.96 23.48 16.63 44.11 22.37 15.96 42.57 24.09 17.14 42.32 25.03 2 0 12.62-999 ?-999 ?-999 ? O5 UNL B 135 mPRO~B 71 15.63 44.98 24.19 15.14 44.75 25.04 17.34 46.69 23.63 18.16 46.23 24.46 15.85 46.33 23.70 15.14 47.21 24.73 3 0 12.13-999 ?-999 ?-999 ? O5 UNL B 135 mPRO~B 72 17.68 47.55 22.68 16.93 47.91 22.13 19.56 48.82 23.64 18.76 49.46 24.32 19.09 47.90 22.51 19.10 48.63 21.18 3 0 10.21-999 ?-999 ?-999 ? O5 UNL B 135 mGLU^B 73 20.87 48.83 23.82 21.35 48.15 23.26 22.05 50.97 23.98 22.53 50.88 22.85 21.56 49.72 24.73 22.75 48.97 25.33 2 0 12.64-999 ?-999 ?-999 ? O5 UNL B 135 mPHE^B 74 21.95 52.12 24.63 21.45 52.06 25.50 23.69 53.77 25.01 23.61 53.76 26.25 22.51 53.37 24.15 21.45 54.48 24.09 3 0 13.96-999 ?-999 ?-999 ? O5 UNL B 135 mVAL^B 75 24.80 54.07 24.35 24.76 53.84 23.38 26.23 55.94 24.16 26.58 55.87 22.98 25.96 54.69 24.97 27.16 53.76 24.95 3 0 16.05-999 ?-999 ?-999 ? O5 UNL B 135 mALA^B 76 26.02 57.08 24.78 25.88 56.99 25.77 26.69 59.47 24.78 26.73 59.50 26.02 26.00 58.34 24.05 24.57 58.74 23.72 2 0 17.89-999 ?-999 ?-999 ? O5 UNL B 135 mGLN^B 77 27.22 60.40 23.99 27.12 60.22 23.01 27.64 62.67 23.48 28.19 62.63 22.37 27.90 61.57 24.50 29.38 61.21 24.60 2 0 21.15-999 ?-999 ?-999 ? O5 UNL B 135 mGLY~B 78 26.79 63.63 23.81 26.36 63.50 24.71 25.85 64.35 21.67 24.80 63.72 21.70 26.51 64.78 22.96-999.99-999.99-999.99 1 0 22.67-999 ?-999 ?-999 ? O5 UNL B 135 mGLU~B 79 26.47 64.65 20.55 27.33 65.14 20.69 26.34 62.92 18.72 25.96 62.52 17.62 25.94 64.30 19.23 26.39 65.38 18.25 2 0 20.68-999 ?-999 ?-999 ? C4 PEG B 136 mARG^B 80 27.08 62.19 19.54 27.30 62.64 20.40 26.69 59.85 19.99 26.71 59.82 21.23 27.51 60.87 19.20 28.98 60.81 19.53 2 0 18.05-999 ?-999 ?-999 ? O5 UNL B 135 mVAL^B 81 25.98 58.99 19.26 26.15 59.10 18.28 25.41 56.63 19.29 25.31 56.38 18.08 25.06 58.00 19.82 23.59 58.30 19.48 3 0 15.08-999 ?-999 ?-999 ? O5 UNL B 135 mLEU^B 82 25.85 55.76 20.18 25.91 56.15 21.10 25.16 53.44 20.38 24.79 53.47 21.57 26.23 54.37 19.86 27.63 54.00 20.40 3 0 12.55-999 ?-999 ?-999 ? O5 UNL B 135 mVAL^B 83 24.58 52.65 19.48 24.96 52.73 18.56 24.11 50.31 19.75 24.73 49.92 18.77 23.52 51.74 19.78 22.32 51.89 18.79 3 0 9.77-999 ?-999 ?-999 ? O5 UNL B 135 mVAL^B 84 23.91 49.56 20.83 23.33 50.01 21.52 23.34 47.25 21.14 22.50 47.42 22.02 24.48 48.21 21.00 25.36 48.12 22.28 3 0 9.17-999 ?-999 ?-999 ? O5 UNL B 135 mGLY^B 85 23.31 46.19 20.33 24.11 46.08 19.74 22.48 43.95 19.75 23.60 43.65 19.35 22.18 45.29 20.34-999.99-999.99-999.99 1 0 7.43-999 ?-999 ?-999 ? O5 UNL B 135 mPHE^B 86 21.42 43.15 19.66 20.57 43.57 19.98 20.27 41.53 18.31 19.16 41.88 18.75 21.52 41.80 19.13 21.67 40.79 20.26 3 0 6.99-999 ?-999 ?-999 ? O5 UNL B 135 mALA^B 87 20.44 40.93 17.15 21.41 40.80 16.92 19.41 39.03 15.95 20.50 38.48 15.79 19.32 40.50 16.31 19.30 41.31 15.00 2 0 5.40-999 ?-999 ?-999 ? O3 UNL B 135 mTHR^B 88 18.22 38.43 15.80 17.46 38.92 16.23 17.23 37.49 13.83 16.43 38.43 13.81 18.04 37.17 15.06 17.31 36.09 15.88 2 0 6.94-999 ?-999 ?-999 ? O3 UNL B 135 mGLY^B 89 17.48 36.75 12.77 18.12 36.00 12.94 16.71 35.83 10.61 17.27 34.78 10.88 16.83 37.05 11.48-999.99-999.99-999.99 1 0 6.60-999 ?-999 ?-999 ? O2 UNL B 135 mARG^B 90 15.92 35.96 9.54 15.48 36.85 9.47 15.81 35.59 7.27 15.10 36.59 7.08 15.73 34.89 8.59 14.36 34.24 8.77 2 0 8.91-999 ?-999 ?-999 ? O2 UNL B 135 mVAL^B 91 16.70 35.13 6.41 17.27 34.39 6.77 15.71 35.01 4.26 15.59 33.79 4.23 16.83 35.67 5.05 18.23 35.41 4.44 3 0 8.51-999 ?-999 ?-999 ? O1 UNL B 135 mLYS~B 92 14.84 35.83 3.67 15.07 36.80 3.70 14.02 34.52 1.77 13.38 33.52 1.48 13.66 35.30 3.04 12.66 36.43 2.76 2 0 11.00-999 ?-999 ?-999 ? O1 UNL B 135 mSER~B 93 15.04 34.97 1.04 15.50 35.76 1.43 16.08 32.95 0.00 15.81 32.01 -0.74 15.43 34.31 -0.23 16.35 35.19 -1.07 2 0 12.86-999 ?-999 ?-999 ? O1 UNL B 135 mTHR~B 94 16.93 32.84 1.03 17.08 33.70 1.53 16.83 30.75 2.44 17.05 29.54 2.55 17.58 31.57 1.38 19.03 31.81 1.87 2 0 13.58-999 ?-999 ?-999 ? O1 UNL B 135 mASN~B 95 15.94 31.39 3.22 15.80 32.34 2.93 16.24 30.35 5.51 15.89 29.66 6.48 15.24 30.77 4.38 14.35 29.61 3.94 2 0 13.60-999 ?-999 ?-999 ? O1 UNL B 135 mARG~B 96 17.46 30.84 5.38 17.60 31.37 4.54 18.40 31.65 7.46 18.14 32.82 7.23 18.50 30.61 6.36 19.91 30.68 5.76 2 0 12.27-999 ?-999 ?-999 ? O2 UNL B 135 mTHR^B 97 18.65 31.21 8.68 18.89 30.24 8.76 20.00 32.57 10.14 21.01 31.97 9.78 18.58 32.10 9.80 17.89 31.42 10.99 2 0 10.26-999 ?-999 ?-999 ? O2 UNL B 135 mPHE^B 98 20.06 33.69 10.84 19.18 34.15 10.97 21.13 34.87 12.71 20.00 35.18 13.12 21.33 34.19 11.36 21.95 35.15 10.36 3 0 -8.03-999 ?-999 ?-999 ? O3 UNL B 135s mGLU^B 99 22.25 35.12 13.37 23.06 34.72 12.94 23.43 36.90 14.50 24.43 36.63 13.83 22.30 35.90 14.60 22.51 34.95 15.80 2 0 7.06-999 ?-999 ?-999 ? O3 UNL B 135 mASP^B 100 23.29 38.05 15.18 22.51 38.08 15.81 24.27 40.04 16.22 23.26 40.57 16.64 24.22 39.15 14.99 23.80 39.93 13.75 2 0 -5.41-999 ?-999 ?-999 ? O3 UNL B 135s mASP^B 101 25.45 40.12 16.84 26.11 39.42 16.57 26.30 42.35 17.07 27.30 42.27 16.32 25.74 41.15 17.81 26.77 40.65 18.88 2 0 7.63-999 ?-999 ?-999 ? O5 UNL B 135 mTRP^B 102 25.67 43.50 17.25 24.97 43.49 17.97 26.11 45.95 17.27 25.56 46.10 18.37 25.97 44.67 16.47 24.86 44.87 15.39 3 0 -5.80-999 ?-999 ?-999 ? O5 UNL B 135s mVAL^B 103 26.82 46.89 16.67 27.32 46.56 15.87 26.55 49.19 15.95 27.07 48.98 14.85 26.85 48.28 17.14 28.25 48.68 17.71 3 0 7.60-999 ?-999 ?-999 ? O5 UNL B 135 mPHE^B 104 25.68 50.17 16.16 25.22 50.09 17.05 26.01 52.51 15.77 25.51 52.97 16.82 25.43 51.24 15.19 23.93 51.50 15.05 3 0 -7.71-999 ?-999 ?-999 ? O5 UNL B 135s mALA^B 105 27.03 53.07 15.14 27.32 52.58 14.32 27.03 55.45 14.80 27.13 55.44 13.58 27.65 54.31 15.63 29.15 54.29 15.51 2 0 11.47-999 ?-999 ?-999 ? O5 UNL B 135 mILE^B 106 26.36 56.38 15.47 26.45 56.31 16.47 26.08 58.76 15.25 26.35 58.97 16.44 25.58 57.41 14.81 24.06 57.27 15.13 3 0 12.77-999 ?-999 ?-999 ? C4 PEG B 136 mTHR^B 107 26.20 59.65 14.27 26.16 59.24 13.36 25.16 61.88 14.13 24.65 61.72 13.01 26.37 61.08 14.52 27.56 61.64 13.73 2 0 15.98-999 ?-999 ?-999 ? C4 PEG B 136 mVAL^B 108 24.67 62.69 15.07 25.15 62.62 15.94 24.18 64.98 14.73 25.17 65.27 15.40 23.56 63.60 14.86 22.50 63.53 16.01 3 0 17.32-999 ?-999 ?-999 ? C2 PEG B 136 mARG~B 109 23.71 65.77 13.77 23.02 65.33 13.20 22.96 68.03 13.38 22.11 67.71 12.56 24.17 67.16 13.60 25.12 67.31 12.39 2 0 20.22-999 ?-999 ?-999 ? C2 PEG B 136 mLYS~B 110 22.88 69.12 14.13 23.68 69.29 14.70 20.38 69.21 14.04 19.45 69.46 13.25 21.70 69.99 14.07 21.80 70.97 12.93 2 0 22.37-999 ?-999 ?-999 ? C2 PEG B 136 mSER~B 111 20.31 68.27 14.98 21.17 68.13 15.48 18.72 66.58 14.11 17.59 66.15 14.04 19.13 67.50 15.27 17.95 68.43 15.68 2 0 20.07-999 ?-999 ?-999 ? C1 PEG B 136 mLYS^B 112 19.63 66.29 13.18 20.49 66.79 13.25 20.40 64.22 12.13 21.61 64.52 12.22 19.32 65.28 12.15 19.22 65.90 10.78 2 0 17.04-999 ?-999 ?-999 ? C2 PEG B 136 mVAL^B 113 19.95 62.99 11.93 18.96 62.92 11.89 21.64 62.10 10.52 21.07 62.24 9.42 20.83 61.86 11.78 20.05 60.56 11.72 3 0 13.92-999 ?-999 ?-999 ? C2 PEG B 136 mTHR^B 114 22.97 62.13 10.68 23.27 61.88 11.60 24.83 61.38 9.13 25.11 61.24 7.93 23.88 62.49 9.58 24.67 63.81 9.85 2 0 15.03-999 ?-999 ?-999 ? C2 PEG B 136 mSER^B 115 25.37 60.60 10.08 25.07 60.82 11.01 25.94 58.28 10.58 25.68 58.37 11.77 26.31 59.52 9.76 27.76 59.93 10.06 2 0 13.44-999 ?-999 ?-999 ? C4 PEG B 136 mILE^B 116 25.92 57.14 9.91 26.04 57.26 8.92 26.79 54.88 10.00 27.03 54.84 8.80 25.73 55.84 10.54 24.35 55.24 10.23 3 0 10.03-999 ?-999 ?-999 ? C4 PEG B 136 mARG^B 117 27.47 54.20 10.90 27.34 54.53 11.84 27.92 51.88 11.36 27.83 52.00 12.59 28.31 53.06 10.51 29.80 53.32 10.68 2 0 9.62-999 ?-999 ?-999 ? O6 UNL B 135 mGLU^B 118 27.67 50.76 10.71 27.71 50.85 9.71 28.61 48.65 11.58 29.45 48.53 10.66 27.37 49.51 11.38 26.36 48.67 10.59 2 0 6.56-999 ?-999 ?-999 ? O6 UNL B 135s mTYR^B 119 28.69 48.01 12.74 27.95 48.25 13.37 29.03 45.77 13.43 28.27 45.72 14.40 29.74 47.07 13.08 30.57 47.58 14.26 3 0 8.14-999 ?-999 ?-999 ? O6 UNL B 135 mILE~B 120 29.19 44.77 12.57 29.96 44.88 11.94 29.12 42.35 12.31 30.32 42.39 11.93 28.31 43.61 12.57 27.17 43.74 11.51 3 0 6.05-999 ?-999 ?-999 ? O4 UNL B 135 mASP~B 121 28.47 41.21 12.49 27.53 41.31 12.81 29.00 39.64 10.72 28.08 38.92 10.25 29.11 39.93 12.22 28.46 38.86 13.07 2 0 7.69-999 ?-999 ?-999 ? O4 UNL B 135 mTHR~B 122 29.90 40.25 9.94 30.61 40.76 10.43 29.96 38.70 8.03 29.34 38.35 7.05 29.84 40.15 8.51 30.91 41.06 7.84 2 0 8.61-999 ?-999 ?-999 ? O4 UNL B 135 mLEU~B 123 30.75 37.88 8.70 31.26 38.31 9.45 29.51 35.76 8.48 29.07 35.06 7.58 30.84 36.46 8.35 31.91 35.76 9.17 3 0 11.40-999 ?-999 ?-999 ? O4 UNL B 135 mALA~B 124 28.84 35.97 9.61 29.30 36.56 10.26 26.50 35.78 8.78 25.72 34.96 8.30 27.53 35.35 9.82 27.02 35.66 11.20 2 0 9.42-999 ?-999 ?-999 ? O3 UNL B 135 mLEU~B 125 26.48 37.07 8.44 27.16 37.62 8.92 25.85 37.06 6.05 24.95 36.74 5.28 25.54 37.61 7.44 25.58 39.15 7.42 3 0 7.05-999 ?-999 ?-999 ? O2 UNL B 135 mALA~B 126 27.12 36.92 5.73 27.75 37.23 6.45 27.10 34.94 4.30 26.57 34.53 3.26 27.54 36.38 4.44 29.04 36.50 4.29 2 0 10.47-999 ?-999 ?-999 ? O2 UNL B 135 mARG~B 127 27.31 34.16 5.36 27.75 34.62 6.12 25.40 32.60 5.12 24.95 31.69 4.42 26.90 32.74 5.34 27.29 32.04 6.62 2 0 12.13-999 ?-999 ?-999 ? O2 UNL B 135 mALA~B 128 24.62 33.47 5.74 25.12 34.19 6.23 22.63 33.76 4.32 21.50 33.42 3.96 23.16 33.38 5.69 22.53 34.31 6.72 2 0 10.02-999 ?-999 ?-999 ? O2 UNL B 135 mTHR~B 129 23.41 34.52 3.57 24.32 34.71 3.94 23.66 34.32 1.13 23.27 34.50 -0.03 22.94 35.01 2.29 23.00 36.58 2.25 2 0 10.68-999 ?-999 ?-999 ? O2 UNL B 135 mASN~B 130 24.66 33.50 1.44 24.77 33.39 2.43 26.24 33.80 -0.43 27.07 34.57 0.06 25.50 32.81 0.46 24.69 31.82 -0.37 2 0 14.12-999 ?-999 ?-999 ? O2 UNL B 135