HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-OCT-08 3ER7 COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EXIGUOBACTERIUM SIBIRICUM 255-15; SOURCE 3 ORGANISM_TAXID: 262543; SOURCE 4 GENE: YP_001812677.1, EXIG_0174; 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 56 18 HET MSE A 67 13 HET MSE A 80 13 HET MSE B 56 13 HET MSE B 67 13 HET MSE B 80 13 HET MSE B 124 8 HET CL A 131 1 HET PEG A 132 5 HET PEG B 131 7 SSBOND 1 CYS A 87 CYS B 87 1555 1555 2.52 SITE 1 AC1 4 GLN A 62 HOH A 187 HOH A 201 GLN B 62 SITE 1 AC2 11 HOH A 192 HOH A 242 TYR B 10 PHE B 11 SITE 1 AC3 6 TYR A 10 PHE A 11 HIS A 66 TRP A 84 mTHR~A 5 35.25 21.96 5.46 35.05 22.94 5.46 35.71 20.04 6.93 36.10 20.86 7.75 35.55 20.48 5.46 36.81 20.18 4.63 2 0 15.78-999 ?-999 ?-999 ? O4 PEG A 132 mTHR~A 6 35.39 18.79 7.26 35.11 18.21 6.50 36.84 18.60 9.25 36.96 19.10 10.36 35.45 18.36 8.67 34.92 16.91 8.94 2 0 13.28-999 ?-999 ?-999 ? O4 PEG A 132 mLEU~A 7 37.89 18.30 8.48 37.67 17.95 7.57 39.60 19.97 9.23 40.32 20.29 10.20 39.24 18.50 9.00 40.29 17.86 8.10 3 0 10.48-999 ?-999 ?-999 ? O4 PEG A 132 mASP~A 8 39.09 20.86 8.38 38.54 20.48 7.64 38.57 22.85 9.74 38.97 23.87 10.32 39.34 22.28 8.55 38.99 23.05 7.31 2 0 11.77-999 ?-999 ?-999 ? C4 PEG A 132 mARG~A 9 37.49 22.19 10.13 37.28 21.37 9.60 37.30 22.22 12.62 37.02 22.80 13.68 36.71 22.68 11.27 35.28 22.16 11.19 2 0 11.86-999 ?-999 ?-999 ? O4 PEG A 132 mTYR~A 10 38.12 21.17 12.56 38.35 20.87 11.64 39.31 21.46 14.73 38.97 21.46 15.90 38.63 20.54 13.75 39.56 19.36 13.34 3 0 -8.29-999 ?-999 ?-999 ? O4 PEG A 132s mPHE~A 11 40.33 22.20 14.28 40.47 22.21 13.29 40.42 24.01 16.05 40.53 24.11 17.28 41.13 22.92 15.29 42.40 23.46 14.66 3 0 -7.25-999 ?-999 ?-999 ? C4 PEG A 132s mASP~A 12 39.71 24.86 15.32 39.73 24.70 14.34 37.87 25.35 16.87 37.61 25.93 17.93 38.97 25.92 15.97 38.44 26.92 14.96 2 0 10.50-999 ?-999 ?-999 ? C3 PEG A 132 mLEU~A 13 37.19 24.26 16.44 37.41 23.93 15.52 36.85 23.10 18.61 36.30 23.16 19.71 36.21 23.65 17.34 35.40 22.55 16.63 3 0 11.08-999 ?-999 ?-999 ? O4 PEG A 132 mPHE~A 14 38.04 22.54 18.45 38.41 22.56 17.52 38.95 23.06 20.63 38.62 22.91 21.80 38.73 21.94 19.60 40.07 21.32 19.17 3 0 8.33-999 ?-999 ?-999 ? O4 PEG A 132 mASP~A 15 39.54 24.17 20.19 39.73 24.19 19.21 38.58 25.87 21.77 38.56 26.17 22.99 39.85 25.26 21.15 40.65 26.37 20.48 2 0 9.69-999 ?-999 ?-999 ? C3 PEG A 132 mALA~A 16 37.58 26.06 20.94 37.76 25.78 20.00 35.58 25.72 22.39 34.83 26.20 23.27 36.31 26.64 21.42 35.43 26.99 20.21 2 0 13.27-999 ?-999 ?-999 ? C3 PEG A 132 mSER.A 17 35.83 24.41 22.28 36.51 24.18 21.59 35.54 23.54 24.62 34.81 23.06 25.48 35.14 23.42 23.13 35.33 21.98 22.63 2 0 13.17-999 ?-999 ?-999 ? O4 PEG A 132 mARG.A 18 36.65 24.22 24.91 37.16 24.56 24.12 35.99 25.20 27.07 35.74 24.93 28.25 37.05 24.41 26.29 38.40 25.15 26.38 2 0 13.78-999 ?-999 ?-999 ? C3 PEG A 132 mTHR.A 19 35.36 26.14 26.39 35.60 26.19 25.42 32.97 27.00 26.49 32.10 27.73 26.97 34.39 27.02 27.05 34.92 28.45 27.01 2 0 17.18-999 ?-999 ?-999 ? CL CL A 131 mASP~A 20 32.69 26.15 25.51 33.45 25.57 25.23 30.92 24.71 24.59 31.55 24.06 23.75 31.34 26.13 24.92 31.35 27.03 23.69 2 0 18.14-999 ?-999 ?-999 ? O4 PEG A 132 mGLU~A 21 29.82 24.26 25.22 29.39 24.92 25.83 28.83 22.70 23.57 28.86 21.58 23.06 29.31 22.91 25.00 28.22 22.55 26.04 2 0 18.60-999 ?-999 ?-999 ? O4 PEG A 132 mLYS~A 22 28.35 23.77 22.92 28.32 24.62 23.43 29.12 23.26 20.65 28.99 22.47 19.72 27.92 23.60 21.53 27.20 24.84 20.99 2 0 18.97-999 ?-999 ?-999 ? O4 PEG A 132 mALA~A 23 30.24 23.92 20.90 30.17 24.61 21.63 31.92 22.18 20.43 32.34 21.50 19.50 31.47 23.63 20.16 32.58 24.65 20.52 2 0 15.47-999 ?-999 ?-999 ? O4 PEG A 132 mPHE~A 24 31.85 21.72 21.69 31.55 22.40 22.36 31.32 19.37 21.25 31.80 18.38 20.67 32.19 20.34 22.03 32.06 20.12 23.55 3 0 14.28-999 ?-999 ?-999 ? O4 PEG A 132 mASP~A 25 30.01 19.63 21.23 29.73 20.44 21.74 29.40 18.72 18.98 29.45 17.65 18.37 29.09 18.73 20.49 27.63 19.07 20.78 2 0 16.64-999 ?-999 ?-999 ? O4 PEG A 132 mASP~A 26 29.70 19.89 18.41 29.66 20.67 19.03 31.40 19.23 16.76 31.55 18.52 15.77 30.07 19.98 17.00 30.22 21.43 16.52 2 0 15.53-999 ?-999 ?-999 ? O4 PEG A 132 mLEU~A 27 32.35 19.43 17.65 32.11 20.09 18.36 33.40 17.17 17.48 33.95 16.48 16.59 33.62 18.72 17.54 34.56 19.04 18.71 3 0 11.84-999 ?-999 ?-999 ? O4 PEG A 132 mILE~A 28 32.66 16.66 18.45 32.34 17.32 19.12 31.68 14.74 17.22 31.96 13.63 16.76 32.37 15.22 18.50 31.53 14.85 19.73 3 0 13.26-999 ?-999 ?-999 ? O4 PEG A 132 mSER~A 29 30.81 15.59 16.63 30.72 16.48 17.08 30.94 14.95 14.21 30.46 14.38 13.24 30.08 15.23 15.43 29.02 16.28 15.04 2 0 15.60-999 ?-999 ?-999 ? O4 PEG A 132 mLEU~A 30 32.19 15.41 14.24 32.46 15.85 15.09 33.60 13.82 12.95 34.13 13.47 11.91 33.09 15.25 13.08 34.34 16.17 13.23 3 0 13.22-999 ?-999 ?-999 ? O4 PEG A 132 mPHE^A 31 33.47 13.04 14.03 32.89 13.43 14.75 33.19 10.52 13.90 32.01 10.49 14.25 34.10 11.72 14.13 34.72 11.54 15.53 3 0 13.08-999 ?-999 ?-999 ? O4 PEG A 132 mSER^A 32 33.80 9.48 13.34 34.72 9.68 12.99 33.17 7.56 14.64 34.13 7.80 15.42 33.15 8.19 13.25 33.95 7.27 12.33 2 0 15.91-999 ?-999 ?-999 ? O4 PEG A 132 mASP^A 33 32.15 6.75 14.93 31.42 6.71 14.25 33.36 5.00 16.22 33.74 4.56 17.32 32.17 5.99 16.18 30.84 5.28 16.43 2 0 17.54-999 ?-999 ?-999 ? O4 PEG A 132 mGLU^A 34 33.95 4.70 15.05 33.53 5.17 14.27 36.45 4.51 14.97 37.50 3.92 14.70 35.11 3.78 14.94 35.00 2.90 13.68 2 0 17.28-999 ?-999 ?-999 ? O4 PEG A 132 mILE^A 35 36.45 5.78 15.36 35.56 6.14 15.62 38.81 5.78 16.12 38.61 5.28 17.20 37.70 6.55 15.40 37.51 7.92 16.11 3 0 13.49-999 ?-999 ?-999 ? O4 PEG A 132 mTHR^A 36 39.96 5.67 15.45 39.90 5.93 14.49 42.09 6.45 16.18 42.31 7.15 15.16 41.19 5.20 16.07 41.87 4.12 15.24 2 0 13.02-999 ?-999 ?-999 ? O4 PEG A 132 mPHE^A 37 42.59 6.73 17.38 42.37 6.08 18.11 44.67 7.62 18.34 44.72 6.67 19.11 43.41 7.94 17.56 42.61 9.11 18.13 3 0 9.72-999 ?-999 ?-999 ? O4 PEG A 132 mVAL^A 38 45.72 8.36 18.05 45.53 9.11 17.41 47.54 9.36 19.30 47.54 10.42 18.72 47.01 8.10 18.61 48.03 7.64 17.53 3 0 9.56-999 ?-999 ?-999 ? O4 PEG A 132 mLEU^A 39 47.99 9.18 20.54 47.90 8.24 20.85 49.84 9.71 21.99 49.83 8.64 22.57 48.56 10.24 21.38 47.58 10.60 22.49 3 0 8.81-999 ?-999 ?-999 ? O4 PEG A 132 mGLY.A 41 52.22 8.30 20.68 51.76 9.04 20.19 51.65 5.84 20.67 51.91 4.67 20.37 52.49 6.97 20.11-999.99-999.99-999.99 1 0 12.59-999 ?-999 ?-999 ? C2 PEG A 132 mGLN^A 42 50.66 6.17 21.50 50.59 7.15 21.68 48.37 5.24 21.50 47.73 6.29 21.47 49.77 5.17 22.10 49.68 5.33 23.62 2 0 13.85-999 ?-999 ?-999 ? O4 PEG A 132 mGLU^A 43 47.89 4.10 21.05 48.47 3.31 21.24 45.36 3.80 21.24 45.37 2.95 22.14 46.62 4.02 20.36 46.72 2.89 19.35 2 0 13.80-999 ?-999 ?-999 ? O4 PEG A 132 mGLN^A 44 44.29 4.54 20.94 44.47 5.21 20.22 41.90 4.25 20.52 42.09 4.60 19.34 42.99 4.39 21.57 42.66 5.56 22.50 2 0 13.91-999 ?-999 ?-999 ? O4 PEG A 132 mHIS^A 45 40.74 3.74 20.94 40.70 3.54 21.92 38.31 3.92 20.57 38.01 3.69 21.74 39.65 3.49 20.03 39.52 1.98 19.75 3 0 15.32-999 ?-999 ?-999 ? O4 PEG A 132 mGLY~A 46 37.49 4.47 19.69 37.92 4.66 18.81 35.82 6.18 20.43 36.69 6.83 21.02 36.09 4.78 19.99-999.99-999.99-999.99 1 0 15.93-999 ?-999 ?-999 ? O4 PEG A 132 mILE~A 47 34.59 6.61 20.23 33.98 5.93 19.82 34.17 8.22 22.10 34.45 9.33 22.55 34.17 7.97 20.60 32.82 8.40 19.95 3 0 15.03-999 ?-999 ?-999 ? O4 PEG A 132 mASP~A 48 33.88 7.20 22.91 33.67 6.33 22.46 35.32 7.81 24.80 35.51 8.79 25.54 33.91 7.42 24.35 33.47 6.17 25.11 2 0 16.75-999 ?-999 ?-999 ? O4 PEG A 132 mALA~A 49 36.31 7.06 24.32 36.03 6.31 23.73 38.07 8.74 24.15 38.75 9.47 24.80 37.69 7.35 24.67 38.64 6.30 24.14 2 0 14.62-999 ?-999 ?-999 ? O4 PEG A 132 mTRP~A 50 37.60 9.09 22.96 37.05 8.38 22.52 37.33 11.55 23.26 38.04 12.52 23.55 37.89 10.40 22.38 37.33 10.51 20.94 3 0 11.42-999 ?-999 ?-999 ? O4 PEG A 132 mLYS~A 51 36.07 11.45 23.66 35.57 10.66 23.29 36.26 12.56 25.86 36.47 13.67 26.35 35.48 12.42 24.55 34.04 12.10 24.87 2 0 13.21-999 ?-999 ?-999 ? O4 PEG A 132 mGLN~A 52 36.68 11.43 26.42 36.44 10.60 25.92 38.76 12.20 27.49 39.20 12.95 28.36 37.45 11.47 27.68 37.69 10.05 28.20 2 0 14.29-999 ?-999 ?-999 ? O4 PEG A 132 mPHE~A 53 39.40 11.98 26.34 38.97 11.31 25.74 40.44 14.22 25.93 41.17 15.03 26.54 40.65 12.69 26.04 41.25 12.16 24.74 3 0 10.93-999 ?-999 ?-999 ? O4 PEG A 132 mVAL~A 54 39.46 14.63 25.16 38.93 13.91 24.71 38.92 16.69 26.39 39.46 17.77 26.74 39.21 16.06 25.02 38.07 16.34 24.02 3 0 9.90-999 ?-999 ?-999 ? O4 PEG A 132 mARG~A 55 38.10 16.03 27.20 37.74 15.19 26.81 39.05 16.69 29.40 39.17 17.63 30.19 37.79 16.54 28.54 36.80 15.63 29.25 2 0 13.50-999 ?-999 ?-999 ? O4 PEG A 132 mMETA 56 39.98 15.74 29.26 39.75 15.04 28.59 42.08 16.94 29.64 42.74 17.57 30.50 41.22 15.75 30.04 41.96 14.41 29.87 2 0 12.90-999 ?-999 ?-999 ? C2 PEG A 132 mVAL~A 57 42.11 17.25 28.35 41.57 16.66 27.76 42.42 19.64 28.58 43.23 20.46 29.00 42.90 18.39 27.88 42.80 18.62 26.33 3 0 9.78-999 ?-999 ?-999 ? C2 PEG A 132 mPHE~A 58 41.11 19.79 28.75 40.55 19.04 28.41 40.64 21.02 30.88 40.50 22.10 31.46 40.58 20.99 29.38 39.22 21.33 28.85 3 0 12.54-999 ?-999 ?-999 ? C2 PEG A 132 mTHR~A 59 40.81 19.88 31.55 40.75 19.04 31.01 42.57 20.17 33.20 42.97 20.85 34.17 41.07 19.93 32.98 40.60 18.67 33.72 2 0 13.28-999 ?-999 ?-999 ? CL CL A 131 mALA~A 60 43.41 19.63 32.31 42.96 19.11 31.59 45.36 21.22 32.13 46.44 21.61 32.60 44.88 19.80 32.42 45.60 18.83 31.52 2 0 12.29-999 ?-999 ?-999 ? CL CL A 131 mASN^A 61 44.57 22.00 31.40 43.68 21.60 31.18 43.93 24.41 31.23 42.73 24.18 30.97 44.98 23.33 30.97 45.26 23.30 29.46 2 0 10.19-999 ?-999 ?-999 ? CL CL A 131 mGLN^A 62 44.38 25.60 31.62 45.37 25.60 31.81 43.21 27.38 30.39 42.24 28.11 30.26 43.53 26.79 31.75 44.22 27.92 32.55 2 0 -8.04-999 ?-999 ?-999 ? CL CL A 131s mASP^A 63 44.09 27.18 29.40 44.87 26.60 29.64 44.73 27.01 27.10 45.77 26.43 27.47 43.90 27.77 28.08 44.31 29.24 28.09 2 0 10.60-999 ?-999 ?-999 ? CL CL A 131 mILE^A 64 44.25 26.94 25.87 43.36 27.39 25.74 44.56 26.90 23.47 43.42 27.33 23.29 44.96 26.28 24.82 44.73 24.75 24.85 3 0 9.54-999 ?-999 ?-999 ? C2 PEG A 132 mLYS^A 65 45.53 26.98 22.56 46.42 26.65 22.87 46.08 26.66 20.20 47.25 26.38 20.43 45.31 27.49 21.21 45.80 28.94 21.13 2 0 8.86-999 ?-999 ?-999 ? C3 PEG A 132 mHIS^A 66 45.39 26.25 19.12 44.42 26.46 19.11 46.01 26.38 16.78 45.01 27.06 16.49 46.02 25.54 18.05 45.22 24.28 17.70 3 0 -6.24-999 ?-999 ?-999 ? C3 PEG A 132s mMETA 67 47.12 26.36 16.07 47.93 25.96 16.51 47.62 25.80 13.81 48.34 24.90 14.21 47.11 26.90 14.72 47.89 28.19 14.62 2 0 8.26-999 ?-999 ?-999 ? C3 PEG A 132 mTYR^A 68 47.14 25.80 12.57 46.52 26.56 12.36 47.88 25.33 10.27 47.28 26.32 9.85 47.54 24.74 11.64 46.49 23.60 11.53 3 0 8.42-999 ?-999 ?-999 ? C3 PEG A 132 mALA.A 69 48.82 24.70 9.56 49.18 23.87 9.99 48.26 24.92 7.16 47.96 25.80 6.35 49.26 25.19 8.27 50.65 24.59 7.93 2 0 11.50-999 ?-999 ?-999 ? C4 PEG A 132 mGLY.A 70 47.73 23.70 7.13 48.07 23.10 7.85 46.88 21.82 5.81 47.97 21.27 5.75 46.76 23.29 6.13-999.99-999.99-999.99 1 0 12.00-999 ?-999 ?-999 ? C4 PEG A 132 mTRP.A 71 45.73 21.16 5.68 44.91 21.72 5.76 46.02 19.43 3.97 45.37 19.94 3.05 45.69 19.73 5.43 44.32 19.17 5.75 3 0 11.73-999 ?-999 ?-999 ? C4 PEG A 132 mVAL^A 72 47.06 18.62 3.80 47.46 18.28 4.65 47.67 16.75 2.36 47.76 16.06 3.37 47.56 18.26 2.47 48.93 18.93 2.20 3 0 14.62-999 ?-999 ?-999 ? C4 PEG A 132 mPRO^A 73 47.63 16.22 1.14 47.52 16.86 0.37 49.12 14.26 1.56 50.13 14.90 1.34 47.77 14.76 1.03 47.69 14.50 -0.47 3 0 16.46-999 ?-999 ?-999 ? C4 PEG A 132 mSER.A 74 49.10 13.11 2.24 48.19 12.73 2.39 51.13 11.95 1.52 50.57 11.74 0.44 50.33 12.48 2.71 50.03 11.36 3.70 2 0 15.96-999 ?-999 ?-999 ? C4 PEG A 132 mGLU.A 75 52.43 11.74 1.75 52.71 11.96 2.68 52.92 9.87 0.25 53.02 9.56 -0.94 53.35 11.24 0.73 54.79 11.20 1.29 2 0 19.08-999 ?-999 ?-999 ? C4 PEG A 132 mTHR.A 76 52.45 9.04 1.17 52.45 9.41 2.10 50.68 7.50 1.55 50.36 8.19 2.52 51.98 7.72 0.83 53.02 6.57 1.23 2 0 20.15-999 ?-999 ?-999 ? C4 PEG A 132 mGLY.A 77 49.92 6.53 1.07 50.27 6.08 0.25 47.56 7.13 1.30 47.73 8.02 0.44 48.66 6.19 1.69-999.99-999.99-999.99 1 0 19.61-999 ?-999 ?-999 ? O4 PEG A 132 mASP.A 78 46.42 6.93 1.95 46.47 6.20 2.63 44.95 8.68 2.82 43.81 9.07 3.04 45.22 7.69 1.70 44.02 6.74 1.57 2 0 18.50-999 ?-999 ?-999 ? O4 PEG A 132 mTHR.A 79 45.98 9.10 3.54 46.87 8.72 3.30 46.08 11.51 4.14 46.64 11.76 3.07 45.76 10.07 4.58 46.64 9.77 5.81 2 0 14.81-999 ?-999 ?-999 ? O4 PEG A 132 mMETA 80 45.64 12.42 4.99 45.07 12.05 5.72 46.69 14.24 6.09 46.58 13.57 7.13 45.96 13.85 4.83 44.74 14.75 4.59 2 0 13.03-999 ?-999 ?-999 ? C4 PEG A 132 mGLU.A 81 47.46 15.31 6.01 47.48 15.77 5.13 48.39 17.20 7.24 48.29 17.87 6.23 48.21 15.71 7.19 49.57 15.00 7.21 2 0 10.35-999 ?-999 ?-999 ? C4 PEG A 132 mTHR.A 82 48.63 17.73 8.45 48.59 17.08 9.22 49.96 19.34 9.68 49.98 18.61 10.70 48.93 19.14 8.60 47.69 19.98 8.93 2 0 8.84-999 ?-999 ?-999 ? C4 PEG A 132 mARG.A 83 50.81 20.35 9.47 50.84 20.71 8.53 50.71 21.66 11.50 49.71 22.30 11.05 51.63 20.86 10.55 52.76 21.78 10.05 2 0 8.69-999 ?-999 ?-999 ? C4 PEG A 132 mTRP.A 84 51.06 21.66 12.78 51.85 21.07 12.98 51.35 23.02 14.79 52.46 22.59 14.87 50.36 22.44 13.80 49.28 21.62 14.53 3 0 -6.07-999 ?-999 ?-999 ? O2 PEG A 132s mALA.A 85 50.85 24.07 15.45 49.93 24.32 15.17 50.54 24.98 17.61 49.39 25.34 17.37 51.54 24.80 16.49 51.99 26.14 15.98 2 0 6.74-999 ?-999 ?-999 ? O2 PEG A 132 mVAL.A 86 50.96 24.69 18.84 51.89 24.34 18.88 50.80 25.69 21.07 52.02 25.57 21.30 50.10 24.86 20.00 49.81 23.50 20.65 3 0 6.05-999 ?-999 ?-999 ? O2 PEG A 132 mCSS.A 87 50.02 26.56 21.70 49.13 26.69 21.28 49.41 27.07 23.95 48.21 27.00 23.67 50.49 27.23 22.92 50.95 28.66 22.72 2 0 9.04-999 ?-999 ?-999 ? C2 PEG A 132 mGLY.A 88 49.85 26.95 25.18 50.84 27.02 25.28 49.38 27.23 27.63 50.55 27.62 27.81 48.90 26.74 26.27-999.99-999.99-999.99 1 0 10.08-999 ?-999 ?-999 ? C2 PEG A 132 mLYS.A 89 48.43 27.25 28.55 47.53 27.00 28.19 48.12 26.40 30.77 46.94 26.07 30.69 48.66 27.59 29.96 47.98 28.90 30.36 2 0 8.38-999 ?-999 ?-999 ? CL CL A 131 mSER.A 90 49.01 25.74 31.50 49.95 26.09 31.42 47.72 25.05 33.45 47.71 26.21 33.87 48.65 24.62 32.32 49.93 24.01 32.94 2 0 8.14-999 ?-999 ?-999 ? CL CL A 131 mALA.A 91 46.98 24.09 34.01 46.99 23.22 33.52 47.13 24.94 36.37 46.64 25.69 37.23 46.22 24.32 35.24 45.63 23.01 35.76 2 0 6.85-999 ?-999 ?-999 ? CL CL A 131 mASP.A 92 48.44 24.61 36.36 48.73 24.02 35.61 49.89 26.50 37.12 50.65 27.02 37.93 49.34 25.10 37.39 50.47 24.09 37.71 2 0 5.86-999 ?-999 ?-999 ? CL CL A 131 mGLY.A 93 49.45 27.12 36.02 48.81 26.59 35.47 51.02 28.55 34.65 51.20 29.57 33.98 49.88 28.47 35.67-999.99-999.99-999.99 1 0 3.85-999 ?-999 ?-999 ? CL CL A 131 mSER.A 94 51.84 27.51 34.57 51.61 26.75 35.19 52.47 27.53 32.19 51.34 27.13 31.89 52.97 27.51 33.64 53.88 26.30 33.90 2 0 7.55-999 ?-999 ?-999 ? CL CL A 131 mVAL^A 95 53.31 28.03 31.28 54.18 28.37 31.64 53.88 27.16 29.08 54.98 26.79 29.53 52.94 28.07 29.88 52.90 29.53 29.34 3 0 9.90-999 ?-999 ?-999 ? CL CL A 131 mPHE^A 96 53.44 26.80 27.88 52.57 27.21 27.62 53.80 26.02 25.57 52.75 26.63 25.24 54.19 25.87 27.04 53.91 24.42 27.47 3 0 11.44-999 ?-999 ?-999 ? C2 PEG A 132 mTHR^A 97 54.65 25.45 24.72 55.49 25.12 25.14 54.69 23.91 22.85 55.44 23.20 23.51 54.37 25.32 23.31 55.20 26.29 22.44 2 0 9.29-999 ?-999 ?-999 ? C2 PEG A 132 mGLN^A 98 54.16 23.55 21.70 53.51 24.21 21.31 54.25 22.43 19.54 53.35 23.15 19.09 54.49 22.29 21.06 53.65 21.15 21.63 2 0 6.93-999 ?-999 ?-999 ? C2 PEG A 132 mASP^A 99 55.09 21.76 18.77 55.81 21.30 19.30 54.84 20.21 16.93 55.39 19.32 17.56 54.98 21.68 17.30 56.25 22.20 16.61 2 0 7.24-999 ?-999 ?-999 ? O2 PEG A 132 mGLY^A 100 54.13 19.98 15.84 53.71 20.78 15.42 53.17 18.51 14.07 52.89 19.51 13.40 54.01 18.63 15.33-999.99-999.99-999.99 1 0 6.62-999 ?-999 ?-999 ? O2 PEG A 132 mTHR^A 101 52.82 17.28 13.76 53.16 16.60 14.41 50.83 16.08 13.06 50.98 15.28 13.97 52.00 16.95 12.59 52.82 16.12 11.57 2 0 7.25-999 ?-999 ?-999 ? C4 PEG A 132 mASP^A 102 49.65 16.32 12.48 49.63 17.16 11.94 48.34 14.70 11.30 48.50 15.27 10.22 48.50 15.42 12.63 47.21 16.15 12.92 2 0 -5.67-999 ?-999 ?-999 ? C4 PEG A 132s mILE^A 103 48.01 13.43 11.38 47.96 13.10 12.32 46.36 12.04 10.37 46.05 11.45 11.40 47.76 12.58 10.21 48.76 11.42 10.09 3 0 9.01-999 ?-999 ?-999 ? O4 PEG A 132 mALA^A 104 45.48 12.28 9.40 45.85 12.78 8.61 43.63 11.07 8.27 44.12 11.24 7.15 44.11 11.84 9.50 43.16 13.03 9.68 2 0 9.78-999 ?-999 ?-999 ? O4 PEG A 132 mARG^A 105 42.66 10.20 8.52 42.45 10.10 9.50 40.48 9.75 7.65 39.98 9.75 8.80 41.96 9.46 7.47 42.19 7.95 7.57 2 0 13.21-999 ?-999 ?-999 ? O4 PEG A 132 mLEU^A 106 39.78 10.00 6.55 40.35 10.06 5.74 37.72 8.90 5.99 38.33 8.23 5.15 38.32 10.17 6.54 37.94 11.35 5.64 3 0 14.88-999 ?-999 ?-999 ? O4 PEG A 132 mASN.A 107 36.56 8.52 6.51 36.22 9.07 7.27 35.14 7.83 4.70 35.17 9.02 4.33 35.87 7.36 5.95 34.97 6.65 6.96 2 0 17.99-999 ?-999 ?-999 ? O4 PEG A 132 mALA.A 108 34.44 6.89 4.06 34.42 5.99 4.49 32.70 8.31 2.96 32.39 9.02 2.02 33.76 7.22 2.80 33.19 5.96 2.14 2 0 21.30-999 ?-999 ?-999 ? O4 PEG A 132 mASP.A 109 32.17 8.46 4.18 32.54 7.83 4.87 31.73 10.82 4.90 30.97 11.73 5.22 31.16 9.46 4.49 30.24 8.91 5.60 2 0 20.82-999 ?-999 ?-999 ? O4 PEG A 132 mGLY.A 110 33.05 10.94 4.95 33.55 10.11 4.72 33.97 12.44 6.78 34.37 13.55 7.16 33.70 12.19 5.29-999.99-999.99-999.99 1 0 17.65-999 ?-999 ?-999 ? O4 PEG A 132 mLYS.A 111 33.70 11.43 7.60 33.33 10.64 7.12 35.35 11.11 9.37 35.94 10.33 8.66 33.93 11.50 9.07 33.01 10.52 9.80 2 0 15.38-999 ?-999 ?-999 ? O4 PEG A 132 mILE^A 112 35.88 11.66 10.45 35.27 12.27 10.96 37.26 9.98 11.49 36.56 9.72 12.47 37.25 11.37 10.85 37.82 12.43 11.85 3 0 12.10-999 ?-999 ?-999 ? O4 PEG A 132 mVAL^A 113 38.05 9.07 10.91 38.58 9.43 10.14 39.52 7.29 11.89 39.64 6.30 12.60 38.12 7.68 11.35 37.62 6.70 10.24 3 0 13.60-999 ?-999 ?-999 ? O4 PEG A 132 mTYR^A 114 40.54 8.08 11.56 40.30 8.81 10.92 42.50 9.26 12.34 42.44 10.11 11.46 41.89 7.88 12.08 42.77 7.11 11.10 3 0 11.50-999 ?-999 ?-999 ? O4 PEG A 132 mLEU^A 115 43.08 9.47 13.52 43.01 8.71 14.16 44.95 10.45 14.67 44.77 10.09 15.82 43.75 10.73 13.81 42.81 11.71 14.52 3 0 7.80-999 ?-999 ?-999 ? O4 PEG A 132 mALA^A 116 46.16 10.66 14.14 46.13 10.94 13.18 48.02 11.84 15.14 48.23 12.60 14.18 47.40 10.51 14.91 48.42 9.62 14.15 2 0 7.65-999 ?-999 ?-999 ? O4 PEG A 132 mASN^A 117 48.30 12.13 16.40 48.03 11.42 17.04 50.43 13.02 17.00 50.72 12.18 17.85 48.95 13.38 16.80 48.29 13.93 18.08 2 0 -5.44-999 ?-999 ?-999 ? O4 PEG A 132s mVAL^A 118 51.33 13.68 16.29 50.94 14.44 15.76 53.59 14.56 16.61 53.94 15.37 15.74 52.74 13.32 16.27 53.14 12.79 14.87 3 0 7.79-999 ?-999 ?-999 ? O2 PEG A 132 mPRO^A 119 53.84 14.78 17.93 53.42 14.15 18.58 56.12 15.75 17.71 56.62 14.62 17.53 54.70 15.91 18.28 54.73 15.88 19.80 3 0 7.05-999 ?-999 ?-999 ? C2 PEG A 132 mASP.A 120 56.79 16.85 17.46 56.30 17.69 17.66 59.17 16.12 17.80 59.04 16.20 19.00 58.15 16.79 16.91 58.64 18.18 16.57 2 0 10.29-999 ?-999 ?-999 ? C2 PEG A 132 mASP.A 121 60.17 15.48 17.16 60.10 15.51 16.16 62.33 15.84 18.25 63.42 15.91 17.66 61.27 14.80 17.85 61.87 13.71 16.93 2 0 13.54-999 ?-999 ?-999 ? C2 PEG A 132 mTHR.A 122 62.02 16.60 19.29 61.14 16.38 19.72 63.91 17.21 20.80 63.62 16.31 21.60 62.88 17.67 19.76 62.04 18.82 20.34 2 0 14.39-999 ?-999 ?-999 ? C2 PEG A 132 mTHR~B 5 46.55 45.72 35.94 45.65 45.30 36.03 48.37 46.41 34.32 47.97 45.54 33.53 47.91 46.34 35.80 48.95 45.56 36.63 2 0 15.83-999 ?-999 ?-999 ? CL CL A 131 mTHR~B 6 49.20 47.39 33.95 49.50 47.99 34.69 50.26 46.27 31.98 49.99 45.88 30.84 49.59 47.53 32.54 50.45 48.81 32.17 2 0 13.31-999 ?-999 ?-999 ? C1 PEG B 131 mLEU~B 7 51.14 45.65 32.77 51.25 46.07 33.67 50.90 43.28 32.11 51.13 42.47 31.21 51.86 44.46 32.33 52.99 44.08 33.29 3 0 10.53-999 ?-999 ?-999 ? C1 PEG B 131 mASP~B 8 49.86 43.20 32.93 49.82 43.91 33.64 47.91 42.39 31.59 47.25 41.45 31.15 48.86 42.15 32.77 48.06 41.93 34.04 2 0 11.53-999 ?-999 ?-999 ? C2 PEG B 131 mARG~B 9 47.77 43.63 31.15 48.26 44.31 31.69 47.70 43.76 28.66 47.09 43.56 27.61 46.94 43.93 29.98 46.49 45.38 30.05 2 0 11.80-999 ?-999 ?-999 ? C2 PEG B 131 mTYR~B 10 49.02 43.74 28.74 49.38 43.73 29.68 49.64 42.64 26.56 49.42 42.90 25.37 49.88 43.74 27.58 51.36 43.73 28.01 3 0 -8.44-999 ?-999 ?-999 ? C2 PEG B 131s mPHE~B 11 49.73 41.38 26.98 49.84 41.25 27.97 48.33 40.22 25.23 48.32 40.05 24.00 49.65 40.32 25.99 50.05 38.95 26.56 3 0 -6.70-999 ?-999 ?-999 ? C2 PEG B 131s mASP~B 12 47.22 40.33 25.96 47.35 40.45 26.94 45.69 41.47 24.35 45.13 41.30 23.27 45.91 40.26 25.29 44.78 40.09 26.30 2 0 10.21-999 ?-999 ?-999 ? C2 PEG B 131 mLEU~B 13 46.13 42.66 24.75 46.53 42.70 25.67 46.93 43.63 22.65 46.55 44.01 21.54 46.03 43.81 23.87 46.41 45.10 24.61 3 0 10.87-999 ?-999 ?-999 ? O1 PEG B 131 mPHE~B 14 48.11 43.04 22.84 48.31 42.78 23.78 48.27 41.93 20.67 48.20 42.23 19.49 48.99 42.81 21.70 50.29 42.14 22.14 3 0 7.79-999 ?-999 ?-999 ? O1 PEG B 131 mASP~B 15 47.75 40.80 21.14 47.88 40.65 22.12 45.87 40.49 19.55 45.64 40.32 18.34 47.07 39.87 20.22 46.69 38.59 20.97 2 0 9.82-999 ?-999 ?-999 ? O1 PEG B 131 mALA~B 16 45.07 41.24 20.31 45.37 41.34 21.26 44.18 42.98 18.78 43.41 43.23 17.83 43.87 41.87 19.76 43.00 42.37 20.88 2 0 13.01-999 ?-999 ?-999 ? O1 PEG B 131 mSER.B 17 45.33 43.63 18.94 45.91 43.30 19.69 46.00 44.33 16.63 46.11 45.18 15.75 45.67 44.76 18.06 46.75 45.65 18.65 2 0 12.42-999 ?-999 ?-999 ? O1 PEG B 131 mARG.B 18 46.12 43.03 16.38 46.07 42.44 17.19 45.15 42.98 14.12 45.35 43.34 12.96 46.32 42.55 15.02 46.45 41.02 14.97 2 0 12.92-999 ?-999 ?-999 ? O1 PEG B 131 mTHR.B 19 43.94 42.93 14.69 43.97 42.66 15.65 41.92 44.44 14.50 41.05 44.98 13.79 42.70 43.23 13.98 41.72 42.03 14.13 2 0 16.54-999 ?-999 ?-999 ? O1 PEG B 131 mASP~B 20 42.25 44.89 15.71 43.07 44.48 16.09 42.15 47.22 16.61 43.13 47.30 17.36 41.44 45.89 16.39 41.00 45.31 17.73 2 0 17.10-999 ?-999 ?-999 ? O1 PEG B 131 mGLU~B 21 41.58 48.26 15.99 40.75 48.02 15.48 42.19 50.20 17.45 43.20 50.78 17.84 42.12 49.63 16.04 41.28 50.58 15.18 2 0 18.11-999 ?-999 ?-999 ? O1 PEG B 131 mLYS~B 22 41.11 50.04 18.22 40.36 49.55 17.78 42.03 49.82 20.50 42.67 50.44 21.34 41.06 50.56 19.58 39.61 50.53 20.09 2 0 18.46-999 ?-999 ?-999 ? O1 PEG B 131 mALA~B 23 42.14 48.51 20.34 41.51 48.13 19.65 44.53 48.20 20.85 45.36 48.21 21.73 43.09 47.70 21.12 42.98 46.21 20.78 2 0 15.09-999 ?-999 ?-999 ? O1 PEG B 131 mPHE~B 24 44.81 48.55 19.59 44.05 48.42 18.95 46.35 50.37 19.98 47.41 50.56 20.56 46.13 49.07 19.23 46.24 49.27 17.72 3 0 13.65-999 ?-999 ?-999 ? O1 PEG B 131 mASP~B 25 45.36 51.24 20.00 44.54 50.96 19.49 45.76 52.24 22.21 46.62 52.91 22.82 45.50 52.49 20.74 44.25 53.36 20.60 2 0 16.07-999 ?-999 ?-999 ? O1 PEG B 131 mASP~B 26 45.02 51.29 22.79 44.36 50.84 22.19 46.58 50.34 24.44 47.19 50.58 25.49 45.20 50.97 24.19 44.12 50.00 24.68 2 0 15.14-999 ?-999 ?-999 ? O1 PEG B 131 mLEU~B 27 47.03 49.50 23.50 46.40 49.33 22.74 49.41 49.99 23.68 50.26 49.96 24.58 48.34 48.90 23.60 48.59 47.98 22.41 3 0 11.40-999 ?-999 ?-999 ? O1 PEG B 131 mILE~B 28 49.34 50.98 22.78 48.58 50.92 22.14 50.26 52.89 24.08 51.28 53.33 24.59 50.34 52.06 22.79 50.21 52.95 21.54 3 0 12.70-999 ?-999 ?-999 ? O1 PEG B 131 mSER~B 29 49.05 53.03 24.62 48.32 52.59 24.11 49.54 53.17 27.07 49.76 53.88 28.09 48.84 53.78 25.85 47.34 53.88 26.13 2 0 15.23-999 ?-999 ?-999 ? O1 PEG B 131 mLEU~B 30 49.88 51.88 27.00 49.62 51.43 26.15 52.02 51.71 28.28 52.60 51.54 29.36 50.59 51.22 28.11 50.67 49.71 27.90 3 0 12.95-999 ?-999 ?-999 ? O1 PEG B 131 mPHE^B 31 52.57 52.33 27.23 51.91 52.52 26.50 54.31 54.15 27.32 53.58 55.04 26.87 53.98 52.68 27.14 54.53 52.26 25.77 3 0 12.74-999 ?-999 ?-999 ? O1 PEG B 131 mSER^B 32 55.43 54.38 27.98 55.83 53.57 28.41 56.49 56.04 26.64 56.91 55.15 25.90 56.01 55.68 28.06 57.21 55.59 29.00 2 0 15.64-999 ?-999 ?-999 ? O1 PEG B 131 mASP^B 33 56.47 57.32 26.28 56.11 57.94 26.98 58.40 57.44 24.74 58.85 57.39 23.58 56.94 57.74 24.96 56.77 59.25 24.78 2 0 16.94-999 ?-999 ?-999 ? O1 PEG B 131 mGLU^B 34 59.14 57.33 25.84 58.63 57.50 26.68 60.88 55.52 26.15 61.98 55.18 26.60 60.57 56.98 25.82 61.33 57.90 26.74 2 0 16.82-999 ?-999 ?-999 ? O1 PEG B 131 mILE^B 35 59.92 54.65 25.92 59.04 55.05 25.66 61.48 52.79 25.41 61.81 53.21 24.31 60.16 53.22 26.07 59.00 52.41 25.42 3 0 13.22-999 ?-999 ?-999 ? O1 PEG B 131 mTHR^B 36 62.22 51.98 26.15 61.92 51.92 27.10 62.91 49.80 25.48 62.46 49.19 26.45 63.36 51.26 25.63 64.57 51.31 26.56 2 0 12.71-999 ?-999 ?-999 ? O1 PEG B 131 mPHE^B 37 62.94 49.27 24.26 63.22 49.89 23.53 63.76 47.14 23.42 64.55 47.72 22.66 62.59 47.87 24.06 61.25 47.63 23.34 3 0 9.33-999 ?-999 ?-999 ? O1 PEG B 131 mVAL^B 38 63.89 45.87 23.77 63.16 45.51 24.35 64.53 43.75 22.75 63.62 43.12 23.31 65.02 45.08 23.32 65.99 44.82 24.49 3 0 9.51-999 ?-999 ?-999 ? O1 PEG B 131 mLEU^B 39 65.05 43.38 21.60 65.75 44.00 21.24 65.90 41.36 20.71 66.75 41.69 19.89 64.64 42.19 20.91 64.01 42.57 19.56 3 0 8.43-999 ?-999 ?-999 ? O4 PEG B 131 mASN.B 40 65.97 40.25 21.44 65.14 40.06 21.97 68.46 40.23 21.52 69.39 39.99 20.73 67.17 39.40 21.48 67.21 38.44 20.30 2 0 9.51-999 ?-999 ?-999 ? O4 PEG B 131 mGLY.B 41 68.50 41.21 22.42 67.64 41.34 22.93 69.80 43.32 21.88 70.56 44.23 22.28 69.67 42.02 22.65-999.99-999.99-999.99 1 0 12.85-999 ?-999 ?-999 ? O4 PEG B 131 mGLN^B 42 69.07 43.45 20.78 68.52 42.64 20.55 68.08 45.69 20.59 66.88 45.48 20.60 69.07 44.67 20.00 68.73 44.39 18.56 2 0 13.45-999 ?-999 ?-999 ? O1 PEG B 131 mGLU^B 43 68.65 46.81 21.01 69.63 46.87 20.81 67.27 48.80 20.72 67.84 49.12 19.66 67.92 47.84 21.70 68.95 48.49 22.64 2 0 13.42-999 ?-999 ?-999 ? O1 PEG B 131 mGLN^B 44 66.06 49.23 21.05 65.69 48.78 21.86 64.73 51.26 21.25 64.48 50.94 22.42 65.34 50.25 20.28 64.29 49.64 19.37 2 0 13.12-999 ?-999 ?-999 ? O1 PEG B 131 mHIS^B 45 64.47 52.46 20.75 64.68 52.57 19.77 62.81 54.30 20.95 62.87 54.65 19.76 63.94 53.52 21.57 65.06 54.51 21.91 3 0 14.69-999 ?-999 ?-999 ? O1 PEG B 131 mGLY~B 46 61.81 54.57 21.77 61.86 54.10 22.65 59.49 54.81 20.88 59.52 53.68 20.33 60.74 55.47 21.40-999.99-999.99-999.99 1 0 15.22-999 ?-999 ?-999 ? O1 PEG B 131 mILE~B 47 58.39 55.57 21.00 58.58 56.47 21.39 56.90 54.88 19.07 56.20 53.95 18.64 57.05 55.09 20.59 55.94 56.01 21.15 3 0 14.35-999 ?-999 ?-999 ? O1 PEG B 131 mASP~B 48 57.54 55.72 18.25 58.02 56.46 18.72 58.07 54.16 16.41 57.47 53.42 15.61 57.50 55.55 16.78 58.27 56.65 16.04 2 0 15.86-999 ?-999 ?-999 ? O1 PEG B 131 mALA~B 49 59.24 53.83 16.97 59.62 54.53 17.58 59.03 51.38 17.20 58.99 50.33 16.55 59.90 52.55 16.73 61.22 52.48 17.44 2 0 13.58-999 ?-999 ?-999 ? O1 PEG B 131 mTRP~B 50 58.41 51.55 18.38 58.62 52.42 18.82 56.33 50.28 18.04 56.03 49.11 17.74 57.52 50.54 18.95 57.05 50.93 20.38 3 0 10.42-999 ?-999 ?-999 ? O1 PEG B 131 mLYS~B 51 55.65 51.34 17.59 55.99 52.22 17.93 54.93 50.47 15.39 54.22 49.58 14.89 54.50 51.18 16.69 53.83 52.53 16.41 2 0 12.12-999 ?-999 ?-999 ? O1 PEG B 131 mGLN~B 52 56.09 50.83 14.85 56.55 51.56 15.35 56.89 48.69 13.87 56.60 47.86 13.00 56.62 50.19 13.65 57.90 50.90 13.22 2 0 13.05-999 ?-999 ?-999 ? O1 PEG B 131 mPHE~B 53 57.42 48.36 15.04 57.62 49.13 15.65 56.37 46.15 15.49 56.26 45.03 14.91 57.69 46.97 15.39 58.44 46.85 16.73 3 0 9.68-999 ?-999 ?-999 ? O1 PEG B 131 mVAL~B 54 55.39 46.65 16.22 55.62 47.54 16.63 53.44 45.75 15.01 53.04 44.62 14.66 54.09 45.96 16.39 53.15 46.74 17.38 3 0 8.52-999 ?-999 ?-999 ? O1 PEG B 131 mARG~B 55 53.43 46.81 14.20 53.85 47.62 14.59 53.55 45.71 12.00 52.90 44.99 11.24 52.84 46.76 12.85 52.83 48.15 12.21 2 0 12.13-999 ?-999 ?-999 ? O1 PEG B 131 mMETB 56 54.87 45.60 12.17 55.26 46.23 12.83 55.21 43.20 11.80 55.04 42.36 10.93 55.64 44.61 11.43 57.14 44.76 11.70 2 0 12.03-999 ?-999 ?-999 ? O1 PEG B 131 mVAL~B 57 55.07 42.93 13.09 55.28 43.71 13.69 53.28 41.24 12.90 53.06 40.09 12.51 54.63 41.61 13.56 54.48 41.54 15.14 3 0 9.15-999 ?-999 ?-999 ? O4 PEG B 131 mPHE~B 58 52.40 42.23 12.76 52.73 43.12 13.05 51.05 41.79 10.71 50.18 41.09 10.21 51.07 41.98 12.22 50.07 43.06 12.65 3 0 11.98-999 ?-999 ?-999 ? O1 PEG B 131 mTHR~B 59 51.95 42.43 9.99 52.53 43.05 10.53 52.78 40.87 8.29 52.44 40.16 7.33 52.08 42.22 8.54 52.82 43.41 7.82 2 0 14.51-999 ?-999 ?-999 ? O4 PEG B 131 mALA~B 60 53.69 40.46 9.18 53.82 41.11 9.93 53.60 37.93 9.30 53.96 36.86 8.83 54.43 39.20 9.05 55.63 39.19 9.98 2 0 12.39-999 ?-999 ?-999 ? O4 PEG B 131 mASN^B 61 52.50 38.06 10.06 52.29 39.01 10.30 50.19 37.14 10.25 49.64 38.22 10.48 51.67 36.95 10.51 51.89 36.79 12.02 2 0 12.01-999 ?-999 ?-999 ? O4 PEG B 131 mGLN^B 62 49.54 36.09 9.79 50.17 35.35 9.54 47.41 35.87 11.02 46.23 36.18 11.18 48.07 35.99 9.65 47.65 34.70 8.89 2 0 -14.90-999 ?-999 ?-999 ? O4 PEG B 131s mASP^B 63 48.14 35.31 11.99 49.06 35.05 11.71 48.68 34.94 14.32 49.77 34.45 13.98 47.57 35.10 13.34 46.68 33.87 13.36 2 0 12.91-999 ?-999 ?-999 ? O4 PEG B 131 mILE^B 64 48.44 35.36 15.56 47.55 35.79 15.69 48.68 35.19 17.96 47.63 35.83 18.11 49.41 35.21 16.61 50.50 36.28 16.52 3 0 9.43-999 ?-999 ?-999 ? C3 PEG B 131 mLYS^B 65 49.19 34.39 18.89 50.01 33.92 18.58 49.75 34.16 21.22 50.74 33.44 21.00 48.60 34.22 20.22 47.78 32.93 20.31 2 0 8.83-999 ?-999 ?-999 ? C3 PEG B 131 mHIS^B 66 49.61 34.92 22.29 48.80 35.51 22.29 49.87 34.40 24.65 48.74 34.79 24.94 50.55 34.89 23.38 51.03 36.29 23.74 3 0 -6.40-999 ?-999 ?-999 ? O2 PEG B 131s mMETB 67 50.58 33.55 25.38 51.42 33.28 24.91 51.35 33.49 27.66 52.51 33.48 27.25 50.22 33.04 26.72 50.16 31.50 26.73 2 0 8.17-999 ?-999 ?-999 ? O2 PEG B 131 mTYR^B 68 51.04 33.82 28.89 50.06 33.82 29.09 51.83 33.54 31.21 50.68 33.37 31.61 52.10 34.16 29.83 52.39 35.68 29.94 3 0 8.13-999 ?-999 ?-999 ? O2 PEG B 131 mALA.B 69 52.91 33.19 31.89 53.78 33.42 31.43 52.39 33.52 34.31 51.51 33.22 35.11 52.81 32.53 33.20 54.13 31.81 33.53 2 0 7.28-999 ?-999 ?-999 ? CL CL A 131 mGLY.B 70 53.04 34.68 34.36 53.77 34.75 33.68 53.96 36.56 35.65 55.08 36.01 35.70 52.72 35.75 35.32-999.99-999.99-999.99 1 0 7.76-999 ?-999 ?-999 ? CL CL A 131 mTRP.B 71 53.78 37.86 35.86 52.83 38.17 35.84 55.33 38.58 37.55 54.56 38.87 38.47 54.88 38.73 36.10 54.47 40.18 35.81 3 0 11.15-999 ?-999 ?-999 ? CL CL A 131 mVAL^B 72 56.61 38.21 37.73 57.11 38.07 36.87 58.47 38.85 39.17 59.02 39.30 38.15 57.21 38.01 39.03 57.54 36.51 39.28 3 0 12.35-999 ?-999 ?-999 ? CL CL A 131 mPRO^B 73 58.91 39.12 40.40 58.34 38.79 41.15 61.37 39.13 39.88 61.51 37.93 40.03 60.18 39.85 40.52 60.38 39.94 42.04 3 0 16.02-999 ?-999 ?-999 ? CL CL A 131 mSER.B 74 62.22 39.85 39.15 61.97 40.81 39.03 64.35 38.85 39.73 64.33 39.52 40.76 63.42 39.22 38.58 64.13 40.20 37.66 2 0 16.01-999 ?-999 ?-999 ? C1 PEG B 131 mGLU.B 75 65.12 37.78 39.57 65.00 37.30 38.70 67.03 38.50 40.92 67.28 38.80 42.09 66.06 37.36 40.62 66.80 36.08 40.24 2 0 19.20-999 ?-999 ?-999 ? C1 PEG B 131 mTHR.B 76 67.54 39.17 39.89 67.27 38.82 38.99 67.83 41.58 39.47 67.09 41.51 38.48 68.44 40.31 40.08 69.84 40.06 39.45 2 0 19.83-999 ?-999 ?-999 ? C1 PEG B 131 mGLY.B 77 68.12 42.72 40.07 68.66 42.63 40.91 66.32 44.48 40.04 65.73 43.88 40.94 67.65 43.99 39.53-999.99-999.99-999.99 1 0 19.29-999 ?-999 ?-999 ? C1 PEG B 131 mASP.B 78 65.86 45.59 39.46 66.44 45.92 38.73 63.45 45.93 38.92 62.41 46.61 38.94 64.61 46.24 39.86 64.85 47.76 39.88 2 0 18.64-999 ?-999 ?-999 ? C1 PEG B 131 mTHR.B 79 63.60 44.89 38.10 64.45 44.38 38.22 61.66 43.39 37.49 61.88 42.67 38.48 62.60 44.57 37.11 63.31 44.13 35.80 2 0 14.94-999 ?-999 ?-999 ? C1 PEG B 131 mMETB 80 60.62 43.26 36.68 60.54 43.99 36.00 59.84 41.34 35.49 60.30 41.87 34.47 59.67 42.14 36.76 58.22 42.64 36.87 2 0 13.18-999 ?-999 ?-999 ? C1 PEG B 131 mGLU.B 81 59.51 40.06 35.54 59.19 39.74 36.43 58.58 38.17 34.28 57.98 37.83 35.28 59.62 39.24 34.34 61.00 38.63 34.24 2 0 10.69-999 ?-999 ?-999 ? C2 PEG B 131 mTHR.B 82 58.35 37.65 33.07 58.85 38.09 32.33 57.89 35.62 31.79 58.49 36.07 30.80 57.42 36.53 32.90 55.95 36.99 32.57 2 0 9.05-999 ?-999 ?-999 ? C2 PEG B 131 mARG.B 83 57.61 34.34 31.98 57.34 34.12 32.91 56.52 33.57 29.98 55.43 33.95 30.41 57.71 33.36 30.90 57.66 31.94 31.44 2 0 8.38-999 ?-999 ?-999 ? O2 PEG B 131 mTRP.B 84 56.74 33.32 28.70 57.68 33.04 28.49 55.84 32.31 26.70 56.90 31.65 26.54 55.70 33.44 27.70 55.66 34.81 27.00 3 0 -5.74-999 ?-999 ?-999 ? O2 PEG B 131s mALA.B 85 54.72 32.10 26.02 53.98 32.71 26.30 53.82 31.75 23.83 52.83 32.45 24.04 54.57 31.09 24.98 53.78 29.86 25.48 2 0 6.84-999 ?-999 ?-999 ? O2 PEG B 131 mVAL.B 86 54.33 31.55 22.62 55.16 30.99 22.62 53.46 30.99 20.38 54.26 30.07 20.20 53.73 32.10 21.40 54.66 33.15 20.75 3 0 -5.90-999 ?-999 ?-999 ? C4 PEG B 131s mCSS.B 87 52.28 31.09 19.77 51.63 31.73 20.18 51.49 31.24 17.55 50.81 32.20 17.82 52.02 30.31 18.60 51.19 29.08 18.83 2 0 9.00-999 ?-999 ?-999 ? C4 PEG B 131 mGLY.B 88 51.86 30.95 16.32 52.46 30.16 16.22 51.33 31.11 13.87 51.74 29.96 13.67 51.41 31.78 15.23-999.99-999.99-999.99 1 0 10.03-999 ?-999 ?-999 ? O4 PEG B 131 mLYS.B 89 50.78 31.88 12.94 50.45 32.77 13.28 51.21 32.60 10.71 50.69 33.72 10.76 50.66 31.46 11.56 49.19 31.19 11.15 2 0 12.97-999 ?-999 ?-999 ? O4 PEG B 131 mSER.B 90 52.25 32.32 9.94 52.55 31.37 10.00 51.99 33.75 7.97 51.04 33.05 7.58 52.90 33.32 9.09 54.17 32.68 8.51 2 0 13.21-999 ?-999 ?-999 ? O4 PEG B 131 mALA.B 91 52.30 34.91 7.39 53.03 35.42 7.84 51.73 34.33 5.07 50.85 34.26 4.19 51.63 35.37 6.18 52.18 36.73 5.68 2 0 15.95-999 ?-999 ?-999 ? O4 PEG B 131 mASP.B 92 52.78 33.50 5.09 53.41 33.65 5.85 52.19 31.17 4.34 52.24 30.26 3.51 52.97 32.47 4.05 54.44 32.20 3.71 2 0 17.97-999 ?-999 ?-999 ? O4 PEG B 131 mGLY.B 93 51.46 31.14 5.45 51.53 31.96 6.02 51.27 29.03 6.77 50.57 28.31 7.47 50.62 29.97 5.79-999.99-999.99-999.99 1 0 16.67-999 ?-999 ?-999 ? C3 PEG A 132 mSER.B 94 52.60 29.02 6.85 53.06 29.66 6.23 53.00 28.51 9.23 52.62 29.66 9.51 53.27 28.13 7.80 54.78 28.09 7.53 2 0 14.79-999 ?-999 ?-999 ? O2 PEG A 132 mVAL^B 95 53.18 27.55 10.16 53.48 26.67 9.80 54.23 27.64 12.39 55.18 27.00 11.96 52.94 27.80 11.57 51.76 26.95 12.14 3 0 11.96-999 ?-999 ?-999 ? O2 PEG A 132 mPHE^B 96 54.22 28.21 13.59 53.36 28.64 13.85 55.02 28.45 15.90 53.92 28.92 16.21 55.38 28.19 14.45 56.35 29.30 13.98 3 0 11.11-999 ?-999 ?-999 ? O4 PEG B 131 mTHR^B 97 55.98 28.15 16.76 56.76 27.66 16.36 57.22 29.12 18.62 58.24 29.02 17.97 55.90 28.49 18.18 55.68 27.29 19.06 2 0 9.08-999 ?-999 ?-999 ? C4 PEG B 131 mGLN^B 98 57.18 29.77 19.78 56.26 29.82 20.18 58.12 30.38 21.91 57.00 30.62 22.36 58.37 30.33 20.41 58.62 31.76 19.91 2 0 -6.51-999 ?-999 ?-999 ? C4 PEG B 131s mASP^B 99 59.19 30.18 22.67 60.00 29.96 22.13 60.23 31.31 24.50 61.26 31.41 23.83 59.18 30.26 24.13 59.58 28.94 24.75 2 0 6.89-999 ?-999 ?-999 ? C4 PEG B 131 mGLY^B 100 59.99 32.01 25.59 59.08 31.86 25.99 60.51 33.66 27.40 59.54 33.29 28.06 60.96 32.93 26.14-999.99-999.99-999.99 1 0 6.54-999 ?-999 ?-999 ? C4 PEG B 131 mTHR^B 101 61.31 34.67 27.73 62.08 34.79 27.10 61.03 36.98 28.41 61.75 37.41 27.52 61.10 35.53 28.86 62.28 35.39 29.90 2 0 7.25-999 ?-999 ?-999 ? O2 PEG B 131 mASP^B 102 60.13 37.72 29.03 59.48 37.19 29.58 60.51 39.78 30.28 60.06 39.29 31.34 60.12 39.19 28.92 58.75 39.77 28.58 2 0 -5.99-999 ?-999 ?-999 ? C1 PEG B 131s mILE^B 103 61.28 40.86 30.25 61.49 41.14 29.31 61.30 43.00 31.27 61.50 43.58 30.21 61.77 41.58 31.42 63.30 41.50 31.53 3 0 9.00-999 ?-999 ?-999 ? C1 PEG B 131 mALA^B 104 60.68 43.57 32.31 60.66 43.02 33.14 60.28 45.76 33.43 60.52 45.26 34.54 60.10 44.90 32.19 58.60 44.83 31.89 2 0 9.96-999 ?-999 ?-999 ? C1 PEG B 131 mARG^B 105 60.19 47.07 33.21 60.09 47.31 32.25 59.12 49.05 34.03 58.84 49.42 32.88 60.24 48.05 34.29 61.61 48.72 34.34 2 0 13.35-999 ?-999 ?-999 ? C1 PEG B 131 mLEU^B 106 58.45 49.46 35.11 58.72 48.99 35.95 57.88 51.80 35.67 58.74 51.81 36.56 57.41 50.49 35.05 56.19 50.03 35.83 3 0 15.07-999 ?-999 ?-999 ? C1 PEG B 131 mASN.B 107 57.32 52.90 35.19 56.75 52.75 34.38 56.55 54.41 36.98 55.72 53.54 37.26 57.56 54.20 35.84 57.60 55.37 34.84 2 0 18.31-999 ?-999 ?-999 ? C1 PEG B 131 mALA.B 108 56.65 55.54 37.68 57.37 56.16 37.37 54.29 55.91 38.39 53.41 55.63 39.21 55.76 55.82 38.80 56.17 57.10 39.51 2 0 21.50-999 ?-999 ?-999 ? C1 PEG B 131 mASP.B 109 54.04 56.26 37.12 54.86 56.46 36.59 52.15 54.96 36.17 51.00 54.85 35.75 52.69 56.34 36.58 52.66 57.24 35.34 2 0 20.82-999 ?-999 ?-999 ? C1 PEG B 131 mGLY.B 110 52.99 53.92 36.26 53.91 54.16 36.58 52.73 52.24 34.44 52.26 51.20 33.99 52.58 52.57 35.92-999.99-999.99-999.99 1 0 17.65-999 ?-999 ?-999 ? C1 PEG B 131 mLYS.B 111 53.39 53.13 33.69 53.72 53.92 34.19 54.89 52.15 32.01 55.83 52.24 32.79 53.60 52.92 32.25 53.61 54.25 31.52 2 0 15.45-999 ?-999 ?-999 ? C1 PEG B 131 mILE^B 112 54.92 51.40 30.92 54.10 51.48 30.35 57.18 51.39 30.02 57.01 52.04 29.00 56.06 50.54 30.59 55.68 49.48 29.57 3 0 12.24-999 ?-999 ?-999 ? C1 PEG B 131 mVAL^B 113 58.32 51.36 30.69 58.30 50.74 31.47 60.63 51.30 29.78 61.52 51.81 29.12 59.48 52.16 30.31 59.99 53.04 31.48 3 0 13.74-999 ?-999 ?-999 ? C1 PEG B 131 mTYR^B 114 60.59 49.99 30.06 59.80 49.69 30.61 60.92 47.76 29.36 60.15 47.29 30.22 61.61 49.08 29.60 62.71 48.92 30.64 3 0 11.51-999 ?-999 ?-999 ? C1 PEG B 131 mLEU^B 115 61.19 47.17 28.20 61.79 47.69 27.60 61.63 45.09 26.96 61.85 45.49 25.82 60.62 45.85 27.86 59.27 45.98 27.14 3 0 7.81-999 ?-999 ?-999 ? C1 PEG B 131 mALA^B 116 62.24 44.04 27.51 61.98 43.89 28.46 62.57 41.82 26.58 62.05 41.21 27.50 63.18 43.18 26.80 64.47 43.03 27.60 2 0 7.57-999 ?-999 ?-999 ? C1 PEG B 131 mASN^B 117 62.68 41.34 25.34 63.14 41.97 24.71 63.39 39.17 24.60 64.25 39.56 23.79 62.18 40.04 24.91 61.31 40.24 23.67 2 0 -5.47-999 ?-999 ?-999 ? C1 PEG B 131s mVAL^B 118 63.48 38.05 25.32 62.68 37.92 25.92 64.07 35.72 24.86 63.60 34.97 25.72 64.59 37.09 25.27 65.27 37.02 26.69 3 0 7.83-999 ?-999 ?-999 ? C4 PEG B 131 mPRO^B 119 64.07 35.39 23.55 64.38 36.10 22.91 64.62 32.99 23.63 65.84 33.20 23.64 63.64 34.05 23.15 63.66 34.11 21.61 3 0 6.74-999 ?-999 ?-999 ? C4 PEG B 131 mASP.B 120 64.09 31.85 24.03 63.09 31.83 24.04 65.81 30.22 23.27 65.40 30.28 22.12 64.94 30.76 24.43 64.11 29.54 24.88 2 0 9.76-999 ?-999 ?-999 ? C4 PEG B 131 mASP.B 121 66.96 29.65 23.60 67.25 29.84 24.54 66.76 27.68 22.27 65.92 27.24 23.09 67.73 28.82 22.68 68.88 28.09 23.40 2 0 12.85-999 ?-999 ?-999 ? O4 PEG B 131 mTHR.B 122 66.85 27.19 21.03 67.58 27.57 20.47 66.60 24.79 20.57 67.82 24.69 20.59 65.92 26.17 20.59 65.30 26.52 19.23 2 0 13.41-999 ?-999 ?-999 ? O4 PEG B 131 mALA.B 123 65.77 23.74 20.54 64.81 24.01 20.49 65.47 21.49 19.58 65.06 20.36 19.86 66.22 22.34 20.59 66.09 21.76 22.02 2 0 16.76-999 ?-999 ?-999 ? C4 PEG B 131 mMETB 124 65.31 22.01 18.39 65.67 22.94 18.29 65.50 20.08 16.86 64.97 19.02 16.49 64.66 21.24 17.33 64.33 22.16 16.18 2 0 16.48-999 ?-999 ?-999 ? C2 PEG A 132 mPHE.B 125 66.82 20.27 16.85 67.13 21.17 17.15 67.89 18.12 17.49 68.27 18.43 18.62 67.71 19.19 16.40 69.09 19.75 16.00 3 0 19.49-999 ?-999 ?-999 ? C2 PEG A 132 mASN.B 126 67.65 16.86 17.14 67.37 16.73 16.19 68.62 14.57 17.58 68.06 13.51 17.24 67.81 15.77 18.11 66.41 15.33 18.59 2 0 19.60-999 ?-999 ?-999 ? C2 PEG A 132 mGLN.B 127 69.94 14.73 17.52 70.25 15.63 17.81 72.31 13.96 17.34 72.65 14.49 18.40 70.84 13.64 17.06 70.64 13.33 15.57 2 0 23.09-999 ?-999 ?-999 ? C2 PEG A 132