HEADER UNKNOWN FUNCTION 29-JAN-10 3LM3 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PARABACTEROIDES DISTASONIS; SOURCE 3 ORGANISM_TAXID: 435591; SOURCE 4 STRAIN: ATCC 8503 / DSM 20701 / NCTC 11152; SOURCE 5 GENE: BDI_3119; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; 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 8 HET MSE A 106 8 HET MSE A 144 13 HET MSE A 155 8 HET MSE A 165 13 HET MSE A 176 8 HET MSE A 248 8 HET MSE A 291 8 HET MSE A 318 13 HET MSE A 331 8 HET MSE A 333 13 HET MSE A 391 8 HET PEG A 1 7 HET PEG A 2 7 HET PEG A 3 7 SITE 1 AC1 3 LEU A 400 ASP A 402 HOH A 488 SITE 1 AC2 4 TYR A 382 ASN A 384 HOH A 817 HOH A 837 SITE 1 AC3 2 GLN A 360 TYR A 361 mGLU.A 41 -18.05 35.98 6.58 -18.49 35.65 5.74 -15.88 36.62 7.58 -15.32 35.83 6.82 -17.38 36.46 7.83 -17.59 35.47 8.98 2 0 18.79-999 ?-999 ?-999 ? C4 PEG A 3 mPRO.A 42 -15.24 37.61 8.22 -14.28 37.66 7.96 -16.33 39.77 8.50 -15.97 40.05 7.36 -15.80 38.54 9.19 -14.58 38.92 10.03 3 0 16.01-999 ?-999 ?-999 ? C4 PEG A 3 mLEU.A 43 -17.19 40.50 9.19 -17.34 40.20 10.13 -17.11 42.94 8.92 -17.40 43.97 8.30 -17.84 41.64 8.58 -19.32 41.70 8.99 3 0 14.30-999 ?-999 ?-999 ? C4 PEG A 3 mTHR.A 44 -16.19 42.92 9.90 -16.05 42.04 10.35 -14.01 43.90 10.59 -13.64 42.84 11.11 -15.47 44.14 10.25 -16.13 44.92 11.41 2 0 10.60-999 ?-999 ?-999 ? C4 PEG A 3 mILE.A 45 -13.18 44.88 10.26 -13.62 45.65 9.79 -11.48 45.00 12.07 -10.55 44.38 12.61 -11.75 44.84 10.58 -11.00 45.93 9.77 3 0 8.89-999 ?-999 ?-999 ? C4 PEG A 3 mGLU.A 46 -12.33 45.73 12.78 -13.16 45.99 12.29 -11.98 44.90 15.09 -12.90 44.08 15.10 -12.08 46.11 14.17 -13.22 47.01 14.67 2 0 7.22-999 ?-999 ?-999 ? C4 PEG A 3 mGLY.A 47 -10.90 44.81 15.85 -10.22 45.52 15.68 -10.25 42.43 16.30 -10.11 41.46 17.09 -10.73 43.75 16.83-999.99-999.99-999.99 1 0 9.72-999 ?-999 ?-999 ? O4 PEG A 3 mASN.A 48 -9.99 42.35 15.00 -9.99 43.23 14.53 -8.27 41.01 13.85 -7.57 42.02 13.68 -9.71 41.09 14.34 -10.69 40.89 13.18 2 0 12.23-999 ?-999 ?-999 ? C4 PEG A 3 mARG^A 49 -7.84 39.77 13.62 -8.54 39.09 13.85 -6.71 38.79 11.72 -7.60 37.95 11.55 -6.52 39.41 13.10 -5.84 38.42 14.05 2 0 14.52-999 ?-999 ?-999 ? C4 PEG A 3 mPHE^A 50 -5.92 39.23 10.75 -5.23 39.88 11.05 -4.72 38.38 8.80 -3.71 39.03 9.04 -6.06 38.81 9.37 -6.55 39.95 8.51 3 0 15.78-999 ?-999 ?-999 ? C4 PEG A 3 mVAL^A 51 -4.76 37.31 8.00 -5.61 36.79 8.06 -4.16 36.94 5.70 -5.16 36.28 5.40 -3.64 36.93 7.13 -3.07 35.53 7.44 3 0 18.97-999 ?-999 ?-999 ? C4 PEG A 3 mTHR^A 52 -3.47 37.67 4.84 -2.73 38.21 5.25 -2.60 37.02 2.68 -1.50 37.57 2.65 -3.76 37.67 3.41 -4.02 39.07 2.88 2 0 19.89-999 ?-999 ?-999 ? C4 PEG A 3 mLEU^A 53 -2.84 35.85 2.09 -3.76 35.50 2.25 -2.21 35.26 -0.19 -3.38 35.19 -0.58 -1.87 35.14 1.28 -1.88 33.65 1.62 3 0 23.64-999 ?-999 ?-999 ? C4 PEG A 3 mCYH^A 54 -1.19 35.44 -0.99 -0.35 35.69 -0.51 -0.31 34.20 -2.90 0.83 34.13 -2.43 -1.27 35.30 -2.44 -0.92 36.59 -3.14 2 0 25.87-999 ?-999 ?-999 ? C4 PEG A 3 mILE^A 55 -0.81 33.34 -3.78 -1.80 33.41 -3.89 0.18 32.87 -5.94 -0.85 33.13 -6.62 0.03 32.37 -4.50 -0.55 30.93 -4.46 3 0 29.66-999 ?-999 ?-999 ? C4 PEG A 3 mMETA 56 1.42 33.03 -6.39 2.12 32.74 -5.74 1.98 32.47 -8.72 2.70 31.49 -8.44 1.75 33.58 -7.71 2.99 34.45 -7.65 2 0 31.57-999 ?-999 ?-999 ? C4 PEG A 3 mILE^A 57 1.36 32.63 -9.89 0.77 33.43 -9.90 2.17 32.52 -12.17 1.74 33.61 -12.52 1.52 31.73 -11.03 0.17 31.19 -11.52 3 0 34.92-999 ?-999 ?-999 ? C4 PEG A 3 mARG.A 58 3.22 31.97 -12.79 3.41 31.03 -12.50 4.63 31.71 -14.78 4.54 30.51 -14.56 4.02 32.69 -13.80 5.10 33.55 -13.10 2 0 37.02-999 ?-999 ?-999 ? C4 PEG A 2 mTHR.A 59 5.25 32.21 -15.86 5.14 33.20 -15.96 7.51 31.66 -16.68 8.31 30.83 -17.10 6.01 31.40 -16.80 5.57 31.55 -18.27 2 0 38.72-999 ?-999 ?-999 ? O4 PEG A 2 mTHR.A 60 7.88 32.81 -16.17 7.09 33.40 -15.99 9.22 34.12 -14.65 8.13 34.60 -14.29 9.27 33.20 -15.88 9.94 33.95 -17.06 2 0 35.82-999 ?-999 ?-999 ? O4 PEG A 2 mPRO.A 61 10.36 34.36 -13.96 11.22 34.10 -14.38 9.77 36.42 -12.59 9.03 36.77 -11.68 10.23 34.98 -12.65 11.64 34.85 -12.05 3 0 32.16-999 ?-999 ?-999 ? O4 PEG A 2 mTRP.A 62 10.22 37.24 -13.54 10.68 36.78 -14.29 9.46 39.23 -14.76 10.03 40.13 -15.42 10.03 38.70 -13.45 11.37 39.40 -13.15 3 0 32.10-999 ?-999 ?-999 ? O4 PEG A 2 mGLU.A 63 8.34 38.66 -15.18 7.98 37.96 -14.56 6.66 40.10 -16.19 5.50 39.82 -15.89 7.72 39.03 -16.45 7.24 37.83 -17.27 2 0 35.77-999 ?-999 ?-999 ? O4 PEG A 2 mVAL.A 64 7.09 41.35 -16.31 8.05 41.42 -16.58 5.28 42.75 -17.24 4.26 43.43 -17.08 6.21 42.49 -16.07 7.04 43.76 -15.80 3 0 35.37-999 ?-999 ?-999 ? O2 PEG A 3 mSER.A 65 5.59 42.20 -18.41 6.48 41.75 -18.43 4.87 40.99 -20.38 5.58 40.07 -19.97 4.69 42.25 -19.55 4.91 43.53 -20.36 2 0 37.57-999 ?-999 ?-999 ? O2 PEG A 3 mARG.A 66 4.25 40.93 -21.55 3.72 41.74 -21.79 5.80 39.51 -22.87 6.32 38.39 -22.81 4.36 39.73 -22.37 3.44 39.83 -23.59 2 0 40.69-999 ?-999 ?-999 ? O2 PEG A 3 mASP.A 67 6.41 40.58 -23.35 5.88 41.42 -23.25 8.86 41.05 -23.05 10.02 41.09 -23.44 7.76 40.51 -23.97 7.74 41.27 -25.31 2 0 42.19-999 ?-999 ?-999 ? O4 PEG A 2 mVAL.A 68 8.53 41.51 -21.85 7.56 41.42 -21.63 9.70 41.13 -19.82 8.97 41.16 -18.82 9.50 42.10 -20.95 9.08 43.50 -20.45 3 0 38.63-999 ?-999 ?-999 ? O4 PEG A 2 mLYS.A 69 10.67 40.24 -20.01 11.17 40.39 -20.86 12.32 39.49 -18.49 13.36 39.32 -19.12 10.99 39.16 -19.10 11.02 37.84 -19.84 2 0 36.60-999 ?-999 ?-999 ? O4 PEG A 2 mLEU.A 70 12.31 40.05 -17.29 11.42 40.03 -16.83 14.49 39.55 -16.17 15.66 39.83 -15.90 13.53 40.62 -16.74 13.20 41.69 -15.69 3 0 33.28-999 ?-999 ?-999 ? O4 PEG A 2 mHIS.A 71 13.98 38.33 -16.01 13.01 38.28 -16.25 14.64 36.10 -16.59 13.55 35.83 -17.09 14.76 37.18 -15.54 14.16 36.69 -14.23 3 0 32.29-999 ?-999 ?-999 ? O4 PEG A 2 mPRO.A 72 15.76 35.45 -16.95 16.57 35.65 -16.41 15.22 33.11 -17.82 15.01 32.36 -18.77 15.75 34.52 -18.07 17.25 34.43 -18.46 3 0 34.95-999 ?-999 ?-999 ? O4 PEG A 2 mARG.A 73 14.95 32.76 -16.57 15.02 33.50 -15.90 13.22 30.98 -16.82 12.20 31.60 -16.52 14.59 31.39 -16.26 14.60 31.15 -14.76 2 0 34.67-999 ?-999 ?-999 ? O4 PEG A 2 mASP.A 74 13.19 29.90 -17.58 14.11 29.53 -17.75 11.38 28.38 -17.06 11.98 27.35 -16.72 11.97 29.31 -18.12 12.30 28.53 -19.39 2 0 37.95-999 ?-999 ?-999 ? O4 PEG A 2 mGLU~A 75 10.23 28.77 -16.49 9.85 29.61 -16.87 8.35 27.23 -15.86 7.56 26.81 -14.99 9.59 28.00 -15.43 9.24 28.93 -14.26 2 0 37.22-999 ?-999 ?-999 ? O4 PEG A 2 mVAL~A 76 8.13 27.03 -17.16 8.81 27.46 -17.77 6.89 24.92 -16.87 5.83 24.56 -16.37 6.99 26.24 -17.63 7.01 25.97 -19.17 3 0 40.87-999 ?-999 ?-999 ? O4 PEG A 2 mASP~A 77 8.00 24.19 -16.76 8.82 24.62 -17.14 7.93 22.94 -14.64 7.72 21.92 -13.99 7.99 22.89 -16.15 9.23 22.10 -16.60 2 0 40.89-999 ?-999 ?-999 ? O4 PEG A 2 mTRP~A 78 8.06 24.14 -14.05 8.18 24.89 -14.70 6.59 24.59 -12.10 6.38 24.73 -10.89 8.02 24.34 -12.61 8.90 25.53 -12.21 3 0 37.56-999 ?-999 ?-999 ? O4 PEG A 2 mHIS~A 79 5.64 24.64 -13.04 5.97 24.47 -13.96 3.44 23.70 -13.18 3.36 23.38 -14.36 4.24 24.91 -12.75 3.75 26.18 -13.45 3 0 39.20-999 ?-999 ?-999 ? C4 PEG A 2 mTHR~A 80 2.86 23.01 -12.21 3.03 23.38 -11.30 0.74 21.92 -11.69 0.68 22.55 -10.61 2.05 21.82 -12.47 2.73 20.49 -12.12 2 0 41.74-999 ?-999 ?-999 ? C4 PEG A 2 mLEU~A 81 -0.29 21.27 -12.21 -0.13 20.87 -13.11 -1.35 20.52 -10.14 -1.85 21.01 -9.14 -1.55 21.17 -11.50 -2.55 20.38 -12.32 3 0 41.71-999 ?-999 ?-999 ? C4 PEG A 3 mGLU~A 82 -0.63 19.41 -10.09 -0.28 19.10 -10.97 0.28 19.61 -7.80 -0.04 19.57 -6.61 -0.39 18.71 -8.84 0.49 17.47 -9.08 2 0 42.44-999 ?-999 ?-999 ? C4 PEG A 3 mGLY~A 83 1.25 20.41 -8.23 1.44 20.37 -9.22 1.11 22.37 -6.74 1.21 22.70 -5.56 1.97 21.26 -7.32-999.99-999.99-999.99 1 0 38.93-999 ?-999 ?-999 ? C4 PEG A 2 mVAL~A 84 0.27 22.98 -7.58 0.27 22.64 -8.52 -1.67 23.50 -6.19 -1.96 24.08 -5.17 -0.59 24.06 -7.08 -1.26 25.01 -8.14 3 0 37.16-999 ?-999 ?-999 ? C4 PEG A 3 mARG~A 85 -2.26 22.37 -6.55 -1.94 22.03 -7.44 -2.68 21.32 -4.36 -3.29 21.52 -3.32 -3.28 21.72 -5.72 -3.82 20.50 -6.45 2 0 37.69-999 ?-999 ?-999 ? C4 PEG A 3 mALA~A 86 -1.47 20.77 -4.36 -1.04 20.66 -5.26 -0.63 21.59 -2.21 -0.84 21.51 -1.01 -0.85 20.38 -3.12 0.48 19.68 -3.39 2 0 38.16-999 ?-999 ?-999 ? C4 PEG A 3 mLEU~A 87 -0.19 22.70 -2.79 -0.04 22.65 -3.77 -1.26 24.42 -1.41 -1.30 24.82 -0.23 0.05 23.88 -1.99 0.81 24.92 -2.85 3 0 34.96-999 ?-999 ?-999 ? C4 PEG A 3 mARG~A 88 -2.34 24.43 -2.21 -2.17 24.12 -3.14 -4.19 23.97 -0.61 -4.78 24.44 0.34 -3.66 24.88 -1.72 -4.69 24.99 -2.85 2 0 32.98-999 ?-999 ?-999 ? C4 PEG A 3 mGLU~A 89 -4.01 22.67 -0.77 -3.57 22.42 -1.63 -3.66 21.90 1.54 -4.22 21.83 2.63 -4.43 21.72 0.23 -4.34 20.29 -0.36 2 0 34.80-999 ?-999 ?-999 ? C4 PEG A 3 mALA~A 90 -2.37 22.21 1.44 -2.01 22.22 0.50 -2.13 23.73 3.35 -2.27 23.75 4.59 -1.57 22.50 2.61 -0.09 22.72 2.21 2 0 33.92-999 ?-999 ?-999 ? C4 PEG A 3 mPHE~A 91 -2.46 24.77 2.58 -2.26 24.64 1.61 -4.36 25.77 3.87 -4.61 26.42 4.88 -3.06 26.01 3.13 -3.26 27.00 1.99 3 0 30.18-999 ?-999 ?-999 ? C4 PEG A 3 mALA~A 92 -5.17 24.84 3.39 -4.83 24.36 2.58 -6.34 23.78 5.30 -7.35 23.66 6.02 -6.45 24.56 4.00 -7.31 23.78 3.02 2 0 30.53-999 ?-999 ?-999 ? C4 PEG A 3 mTHR~A 93 -5.16 23.24 5.63 -4.43 23.42 4.97 -5.36 23.28 8.09 -4.80 24.34 8.32 -5.00 22.46 6.87 -3.52 22.01 7.04 2 0 32.03-999 ?-999 ?-999 ? C4 PEG A 3 mASN.A 94 -6.31 22.79 8.90 -6.66 21.89 8.63 -7.32 24.89 9.73 -7.36 25.79 10.58 -6.80 23.50 10.09 -5.70 23.60 11.17 2 0 30.21-999 ?-999 ?-999 ? C4 PEG A 3 mASN.A 95 -7.77 25.04 8.49 -7.86 24.18 7.98 -9.24 26.24 6.91 -9.13 26.72 5.79 -8.11 26.36 7.94 -6.82 26.96 7.34 2 0 27.58-999 ?-999 ?-999 ? C4 PEG A 3 mPRO.A 96 -10.35 25.61 7.32 -10.39 25.32 8.27 -12.11 26.63 5.80 -12.61 26.60 4.67 -11.41 25.40 6.32 -12.40 24.48 7.05 3 0 28.73-999 ?-999 ?-999 ? C4 PEG A 3 mASN.A 97 -12.12 27.70 6.59 -11.72 27.56 7.49 -11.68 29.82 5.41 -11.99 30.95 5.01 -12.69 28.95 6.13 -13.33 29.74 7.30 2 0 25.40-999 ?-999 ?-999 ? C4 PEG A 3 mGLY.A 98 -10.44 29.35 5.28 -10.30 28.43 5.63 -9.57 30.33 3.17 -9.98 29.40 2.44 -9.40 30.19 4.66-999.99-999.99-999.99 1 0 24.71-999 ?-999 ?-999 ? C4 PEG A 3 mARG.A 99 -9.26 31.54 2.69 -9.04 32.20 3.40 -8.00 32.70 0.99 -7.47 33.37 1.90 -9.24 31.86 1.26 -10.51 32.63 0.84 2 0 24.66-999 ?-999 ?-999 ? C4 PEG A 3 mLEU.A 100 -7.56 32.69 -0.27 -8.14 32.16 -0.89 -6.52 33.99 -2.05 -7.53 33.79 -2.73 -6.34 33.37 -0.68 -5.18 32.39 -0.64 3 0 24.81-999 ?-999 ?-999 ? C4 PEG A 3 mTHR^A 101 -5.54 34.78 -2.46 -4.82 34.91 -1.79 -4.56 34.65 -4.68 -3.38 34.52 -4.36 -5.50 35.40 -3.77 -5.03 36.85 -3.63 2 0 25.40-999 ?-999 ?-999 ? C4 PEG A 3 mTRP^A 102 -5.07 34.19 -5.81 -6.07 34.26 -5.86 -3.87 34.80 -7.80 -4.74 35.50 -8.31 -4.24 33.65 -6.89 -5.05 32.64 -7.68 3 0 29.04-999 ?-999 ?-999 ? C4 PEG A 3 mGLY^A 103 -2.59 35.00 -8.01 -1.98 34.36 -7.54 -1.36 35.52 -10.05 -0.40 34.77 -9.87 -2.13 36.07 -8.86-999.99-999.99-999.99 1 0 29.52-999 ?-999 ?-999 ? C4 PEG A 3 mPHE^A 104 -1.77 35.90 -11.26 -2.53 36.56 -11.24 -0.46 36.51 -13.26 -1.00 37.60 -13.44 -1.18 35.40 -12.50 -2.27 34.91 -13.45 3 0 32.88-999 ?-999 ?-999 ? O2 PEG A 3 mTHR~A 105 0.71 36.21 -13.81 1.13 35.35 -13.50 0.51 37.04 -16.13 -0.29 36.14 -16.34 1.30 37.10 -14.80 2.72 36.70 -15.12 2 0 34.54-999 ?-999 ?-999 ? O2 PEG A 3 mMETA 106 0.77 37.98 -17.03 1.46 38.65 -16.76 0.33 36.72 -19.06 -0.58 36.10 -19.61 0.05 37.98 -18.29 0.38 39.20 -19.15 2 0 36.47-999 ?-999 ?-999 ? O2 PEG A 3 mASN~A 107 1.60 36.32 -19.09 2.24 36.89 -18.58 1.30 33.86 -19.24 0.88 32.97 -19.98 1.94 35.11 -19.84 3.46 34.99 -19.97 2 0 39.73-999 ?-999 ?-999 ? O2 PEG A 3 mALA~A 108 1.16 33.80 -17.90 1.54 34.58 -17.39 -1.02 32.67 -17.58 -1.65 31.61 -17.69 0.48 32.66 -17.28 0.73 32.62 -15.81 2 0 38.58-999 ?-999 ?-999 ? O2 PEG A 3 mLEU~A 109 -1.62 33.86 -17.68 -1.04 34.65 -17.48 -3.30 33.49 -19.46 -4.34 32.91 -19.75 -3.04 33.96 -18.05 -3.56 35.40 -17.97 3 0 37.47-999 ?-999 ?-999 ? O2 PEG A 3 mGLU~A 110 -2.36 33.76 -20.36 -1.51 34.12 -19.97 -2.02 32.24 -22.35 -2.41 31.84 -23.46 -2.58 33.53 -21.80 -2.01 34.72 -22.58 2 0 40.84-999 ?-999 ?-999 ? O2 PEG A 3 mASP~A 111 -1.15 31.57 -21.61 -1.04 31.91 -20.67 -1.40 29.28 -22.46 -2.18 28.87 -21.61 -0.44 30.42 -22.15 0.62 29.94 -21.18 2 0 43.34-999 ?-999 ?-999 ? O2 PEG A 3 mGLY.A 112 -1.32 28.75 -23.68 -0.58 29.11 -24.24 -1.80 26.30 -23.84 -2.52 25.36 -24.19 -2.23 27.72 -24.14-999.99-999.99-999.99 1 0 46.04-999 ?-999 ?-999 ? O2 PEG A 3 mARG~A 113 -0.63 26.13 -23.25 -0.14 26.98 -23.06 -0.92 24.11 -21.80 -1.52 24.75 -20.95 -0.14 24.78 -22.92 1.37 24.77 -22.66 2 0 47.38-999 ?-999 ?-999 ? O2 PEG A 3 mLYS~A 114 -0.93 22.80 -21.82 -0.26 22.39 -22.44 -1.69 22.32 -19.49 -2.70 22.44 -18.77 -1.84 22.03 -20.99 -1.64 20.55 -21.28 2 0 47.38-999 ?-999 ?-999 ? C4 PEG A 3 mASN~A 115 -0.46 22.47 -19.00 0.28 22.36 -19.67 -0.92 24.06 -17.16 -1.60 24.12 -16.12 -0.26 22.76 -17.58 1.21 22.72 -17.16 2 0 44.80-999 ?-999 ?-999 ? C4 PEG A 3 mTYR~A 116 -0.73 25.11 -17.95 -0.17 24.93 -18.77 -2.81 26.36 -17.76 -3.51 26.95 -16.94 -1.31 26.40 -17.62 -0.68 27.55 -18.39 3 0 42.18-999 ?-999 ?-999 ? C4 PEG A 3 mARG~A 117 -3.33 25.65 -18.74 -2.65 25.25 -19.35 -5.37 24.80 -17.63 -6.38 25.26 -17.07 -4.78 25.49 -18.87 -5.13 24.68 -20.12 2 0 43.04-999 ?-999 ?-999 ? O2 PEG A 3 mGLU~A 118 -4.73 23.71 -17.22 -3.94 23.47 -17.78 -5.09 23.76 -14.77 -5.99 23.70 -13.92 -5.15 22.94 -16.05 -4.30 21.67 -15.86 2 0 42.69-999 ?-999 ?-999 ? C4 PEG A 3 mILE~A 119 -4.03 24.54 -14.62 -3.35 24.48 -15.35 -5.01 26.46 -13.45 -5.62 26.72 -12.40 -3.91 25.41 -13.45 -2.50 26.06 -13.37 3 0 39.35-999 ?-999 ?-999 ? C4 PEG A 3 mARG~A 120 -5.27 27.11 -14.59 -4.69 26.87 -15.37 -7.70 27.42 -14.26 -8.48 27.99 -13.49 -6.35 28.08 -14.63 -6.45 28.79 -15.99 2 0 37.99-999 ?-999 ?-999 ? C4 PEG A 3 mASP~A 121 -7.99 26.24 -14.80 -7.28 25.88 -15.39 -9.37 25.28 -13.02 -10.42 25.48 -12.42 -9.25 25.57 -14.51 -9.40 24.25 -15.31 2 0 39.38-999 ?-999 ?-999 ? C4 PEG A 3 mTYR~A 122 -8.27 24.84 -12.40 -7.47 24.75 -12.99 -8.50 25.79 -10.15 -9.26 25.80 -9.18 -8.28 24.53 -10.98 -6.96 23.87 -10.58 3 0 37.79-999 ?-999 ?-999 ? C4 PEG A 3 mVAL~A 123 -7.85 26.87 -10.53 -7.25 26.75 -11.32 -9.47 28.64 -9.92 -10.03 29.17 -8.95 -8.02 28.12 -9.82 -6.99 29.17 -10.31 3 0 34.37-999 ?-999 ?-999 ? C4 PEG A 3 mVAL~A 124 -10.11 28.46 -11.08 -9.56 28.08 -11.82 -12.40 27.97 -10.25 -13.30 28.48 -9.57 -11.53 28.82 -11.20 -12.02 28.70 -12.64 3 0 34.70-999 ?-999 ?-999 ? C4 PEG A 3 mGLU~A 125 -12.11 26.68 -10.18 -11.40 26.39 -10.83 -12.58 26.29 -7.81 -13.48 26.22 -6.99 -12.78 25.77 -9.22 -12.24 24.36 -9.36 2 0 35.65-999 ?-999 ?-999 ? C4 PEG A 3 mCYH~A 126 -11.38 26.78 -7.49 -10.72 26.75 -8.24 -11.87 28.62 -5.84 -12.30 28.86 -4.72 -11.11 27.32 -6.14 -9.61 27.57 -5.99 2 0 32.48-999 ?-999 ?-999 ? C4 PEG A 3 mGLN~A 127 -12.01 29.47 -6.85 -11.54 29.21 -7.69 -14.23 30.28 -6.28 -14.80 30.86 -5.35 -12.80 30.68 -6.69 -12.77 31.50 -7.98 2 0 30.29-999 ?-999 ?-999 ? C4 PEG A 3 mLYS~A 128 -14.79 29.30 -6.96 -14.19 28.90 -7.66 -16.29 28.12 -5.36 -17.27 28.34 -4.61 -16.16 28.85 -6.70 -16.61 27.95 -7.86 2 0 32.05-999 ?-999 ?-999 ? C4 PEG A 3 mLYS~A 129 -15.32 27.28 -5.04 -14.56 27.28 -5.68 -15.08 27.15 -2.56 -15.76 26.94 -1.55 -15.39 26.42 -3.85 -14.43 25.25 -3.98 2 0 32.20-999 ?-999 ?-999 ? C4 PEG A 3 mTYR~A 130 -14.03 27.97 -2.61 -13.66 28.12 -3.52 -13.71 30.08 -1.33 -13.50 30.70 -0.27 -13.48 28.59 -1.40 -11.95 28.36 -1.33 3 0 28.87-999 ?-999 ?-999 ? C4 PEG A 3 mGLY~A 131 -14.05 30.70 -2.46 -14.27 30.09 -3.22 -12.70 32.75 -2.62 -12.47 33.92 -2.25 -14.10 32.15 -2.52-999.99-999.99-999.99 1 0 26.62-999 ?-999 ?-999 ? C4 PEG A 3 mASP.A 132 -11.74 31.98 -3.15 -12.01 31.02 -3.31 -10.62 33.67 -4.46 -11.55 33.64 -5.26 -10.43 32.54 -3.45 -9.45 31.51 -4.02 2 0 26.72-999 ?-999 ?-999 ? C4 PEG A 3 mGLU^A 133 -9.71 34.63 -4.44 -9.06 34.54 -3.68 -8.74 35.28 -6.57 -7.78 34.53 -6.37 -9.65 35.72 -5.41 -9.09 36.97 -4.71 2 0 25.77-999 ?-999 ?-999 ? C4 PEG A 3 mVAL^A 134 -9.01 35.80 -7.76 -9.82 36.38 -7.78 -7.86 36.89 -9.56 -8.76 37.68 -9.92 -8.20 35.56 -8.94 -8.97 34.72 -9.97 3 0 28.57-999 ?-999 ?-999 ? O2 PEG A 3 mTHR^A 135 -6.57 37.20 -9.62 -5.93 36.50 -9.30 -4.84 38.50 -10.83 -4.22 37.47 -11.05 -6.19 38.50 -10.14 -6.25 39.60 -9.02 2 0 27.93-999 ?-999 ?-999 ? O2 PEG A 3 mTYR^A 136 -4.48 39.69 -11.31 -5.14 40.40 -11.07 -2.09 40.25 -11.17 -2.21 41.02 -10.20 -3.27 39.95 -12.09 -3.54 41.15 -13.01 3 0 29.41-999 ?-999 ?-999 ? O2 PEG A 3 mPHE.A 137 -0.94 39.65 -11.50 -1.04 39.09 -12.32 1.42 40.04 -11.79 2.09 39.10 -12.22 0.33 39.80 -10.76 0.62 38.53 -9.94 3 0 29.69-999 ?-999 ?-999 ? O2 PEG A 3 mPRO.A 138 1.62 41.33 -12.19 1.11 42.02 -11.68 4.02 41.65 -12.94 4.72 42.64 -13.16 2.53 41.66 -13.30 2.06 43.06 -13.72 3 0 31.74-999 ?-999 ?-999 ? O2 PEG A 3 mGLY.A 139 4.52 40.55 -12.40 3.84 39.91 -12.04 6.80 41.21 -11.45 7.98 41.44 -11.71 5.98 40.32 -12.36-999.99-999.99-999.99 1 0 33.18-999 ?-999 ?-999 ? C4 PEG A 2 mTYR.A 140 6.15 41.69 -10.40 5.18 41.45 -10.46 7.08 43.91 -9.58 6.87 44.77 -8.72 6.72 42.46 -9.28 7.96 41.79 -8.69 3 0 30.09-999 ?-999 ?-999 ? C4 PEG A 2 mPHE~A 141 7.65 44.15 -10.76 7.57 43.40 -11.41 7.74 46.24 -12.21 8.47 46.96 -12.90 8.34 45.41 -11.06 9.81 45.11 -11.38 3 0 30.58-999 ?-999 ?-999 ? O4 PEG A 2 mPRO~A 142 6.41 46.21 -12.43 5.82 45.79 -11.74 6.23 48.30 -13.85 6.65 48.74 -14.96 5.95 46.81 -13.70 4.45 46.50 -13.71 3 0 32.05-999 ?-999 ?-999 ? O2 PEG A 3 mALA~A 143 6.04 49.08 -12.80 5.81 48.59 -11.96 7.63 50.95 -13.17 7.90 52.04 -13.61 6.18 50.55 -12.95 5.65 51.26 -11.78 2 0 30.85-999 ?-999 ?-999 ? O2 PEG A 3 mMETA 144 8.57 50.07 -12.86 8.24 49.20 -12.49 10.37 50.32 -14.54 11.33 50.99 -14.96 9.97 50.39 -13.05 10.83 49.48 -12.14 2 0 31.99-999 ?-999 ?-999 ? O4 PEG A 2 mTYR~A 145 9.63 49.53 -15.33 8.81 49.16 -14.90 9.02 49.65 -17.77 9.38 49.64 -18.94 10.00 49.24 -16.69 10.30 47.73 -16.84 3 0 34.92-999 ?-999 ?-999 ? O4 PEG A 2 mLEU~A 146 7.80 50.01 -17.40 7.66 50.12 -16.42 6.17 51.60 -18.15 6.04 52.01 -16.99 6.75 50.23 -18.39 5.65 49.19 -18.25 3 0 35.70-999 ?-999 ?-999 ? O2 PEG A 3 mPRO~A 147 5.83 52.33 -19.23 6.07 51.95 -20.13 3.81 53.39 -18.33 3.15 52.34 -18.45 5.14 53.58 -19.06 4.91 54.08 -20.49 3 0 35.19-999 ?-999 ?-999 ? O2 PEG A 3 mARG~A 148 3.40 54.41 -17.61 4.02 55.19 -17.64 0.96 53.92 -17.70 0.19 53.06 -17.27 2.14 54.37 -16.85 1.88 55.75 -16.22 2 0 31.83-999 ?-999 ?-999 ? O2 PEG A 3 mGLU~A 149 0.83 54.47 -18.90 1.56 55.12 -19.14 -0.29 52.68 -20.18 -1.36 52.09 -20.34 -0.30 54.15 -19.77 -0.32 55.03 -21.03 2 0 33.57-999 ?-999 ?-999 ? C2 PEG A 3 mARG~A 150 0.89 52.10 -20.36 1.68 52.71 -20.25 0.60 49.79 -19.53 -0.10 48.80 -19.73 1.00 50.70 -20.70 2.42 50.37 -21.17 2 0 35.15-999 ?-999 ?-999 ? O2 PEG A 3 mVAL~A 151 1.07 50.11 -18.32 1.73 50.86 -18.29 -0.88 49.42 -17.07 -1.51 48.38 -16.86 0.64 49.37 -17.16 1.29 49.87 -15.86 3 0 31.96-999 ?-999 ?-999 ? O2 PEG A 3 mASN~A 152 -1.47 50.60 -17.22 -0.86 51.37 -17.42 -3.64 49.84 -18.15 -4.58 49.09 -17.83 -2.93 50.71 -17.10 -3.39 52.17 -17.23 2 0 30.50-999 ?-999 ?-999 ? O2 PEG A 3 mARG~A 153 -3.19 49.93 -19.38 -2.41 50.55 -19.48 -3.71 47.69 -20.23 -4.68 46.97 -20.45 -3.79 49.20 -20.48 -3.12 49.56 -21.81 2 0 33.73-999 ?-999 ?-999 ? O2 PEG A 3 mGLU~A 154 -2.54 47.21 -19.79 -1.84 47.89 -19.61 -3.09 45.28 -18.35 -3.62 44.17 -18.38 -2.35 45.78 -19.59 -0.85 45.44 -19.58 2 0 34.00-999 ?-999 ?-999 ? O2 PEG A 3 mMETA 155 -3.19 46.08 -17.30 -2.64 46.91 -17.33 -5.49 45.51 -16.68 -6.13 44.52 -16.29 -4.06 45.71 -16.19 -4.03 46.76 -15.05 2 0 30.43-999 ?-999 ?-999 ? O2 PEG A 3 mSER~A 156 -6.00 46.43 -17.50 -5.41 47.21 -17.69 -7.48 44.98 -18.87 -8.50 44.27 -18.77 -7.34 46.26 -18.04 -7.73 47.49 -18.84 2 0 31.38-999 ?-999 ?-999 ? O2 PEG A 3 mGLU~A 157 -6.47 44.67 -19.67 -5.72 45.34 -19.68 -6.55 42.20 -19.58 -7.30 41.25 -19.86 -6.50 43.44 -20.47 -5.25 43.36 -21.37 2 0 34.63-999 ?-999 ?-999 ? O2 PEG A 3 mALA~A 158 -5.74 42.18 -18.55 -5.15 42.98 -18.47 -7.04 40.89 -16.87 -7.54 39.78 -16.70 -5.73 41.04 -17.61 -4.58 41.21 -16.59 2 0 33.05-999 ?-999 ?-999 ? O2 PEG A 3 mILE~A 159 -7.61 42.01 -16.42 -7.09 42.84 -16.61 -9.98 41.37 -16.62 -10.77 40.54 -16.18 -8.90 41.98 -15.72 -9.32 43.37 -15.24 3 0 30.53-999 ?-999 ?-999 ? O2 PEG A 3 mGLU~A 160 -9.98 41.72 -17.91 -9.26 42.36 -18.17 -10.79 39.68 -19.03 -11.75 38.92 -19.01 -10.99 41.18 -18.82 -11.03 41.95 -20.13 2 0 33.56-999 ?-999 ?-999 ? O2 PEG A 3 mILE~A 161 -9.54 39.23 -19.19 -8.84 39.95 -19.23 -9.73 37.04 -18.10 -10.36 35.98 -18.19 -9.24 37.80 -19.32 -7.72 37.54 -19.55 3 0 35.58-999 ?-999 ?-999 ? O2 PEG A 3 mILE~A 162 -9.46 37.58 -16.93 -8.98 38.46 -17.00 -11.36 36.90 -15.49 -11.91 35.87 -15.06 -9.84 36.94 -15.66 -9.13 37.64 -14.47 3 0 32.86-999 ?-999 ?-999 ? O2 PEG A 3 mSER~A 163 -12.03 38.00 -15.80 -11.47 38.77 -16.10 -14.10 36.96 -16.58 -15.03 36.26 -16.14 -13.48 38.04 -15.71 -14.00 39.42 -16.13 2 0 32.31-999 ?-999 ?-999 ? O2 PEG A 3 mLYS~A 164 -13.58 36.80 -17.78 -12.81 37.41 -17.99 -13.76 34.39 -18.27 -14.56 33.47 -18.41 -14.11 35.79 -18.70 -13.66 36.06 -20.13 2 0 36.07-999 ?-999 ?-999 ? O2 PEG A 3 mMETA 165 -12.57 34.21 -17.69 -12.00 35.01 -17.56 -12.95 32.40 -16.07 -13.35 31.24 -16.04 -12.21 32.86 -17.32 -10.72 32.68 -17.21 2 0 36.51-999 ?-999 ?-999 ? O2 PEG A 3 mVAL~A 166 -13.20 33.27 -15.09 -12.83 34.18 -15.25 -15.46 32.82 -14.27 -16.19 31.96 -13.79 -13.98 32.88 -13.91 -13.73 33.82 -12.72 3 0 33.92-999 ?-999 ?-999 ? O2 PEG A 3 mGLY~A 167 -15.88 33.76 -15.12 -15.19 34.43 -15.37 -18.14 34.52 -14.69 -17.77 34.95 -13.58 -17.21 33.81 -15.64-999.99-999.99-999.99 1 0 35.04-999 ?-999 ?-999 ? O2 PEG A 3 mASN.A 168 -19.34 34.70 -15.18 -19.44 34.50 -16.16 -20.20 36.60 -13.78 -20.69 36.93 -12.72 -20.41 35.17 -14.30 -20.65 34.15 -13.14 2 0 33.80-999 ?-999 ?-999 ? C2 PEG A 3 mGLY.A 169 -19.46 37.41 -14.52 -19.08 36.97 -15.34 -18.18 39.06 -13.12 -18.06 40.18 -12.66 -19.23 38.81 -14.18-999.99-999.99-999.99 1 0 31.35-999 ?-999 ?-999 ? C2 PEG A 3 mTYR.A 170 -17.46 38.03 -12.76 -17.69 37.19 -13.26 -15.44 39.25 -12.01 -14.95 39.40 -13.13 -16.42 38.12 -11.73 -15.62 36.81 -11.65 3 0 29.27-999 ?-999 ?-999 ? O2 PEG A 3 mARG.A 171 -15.15 40.01 -10.97 -15.73 39.88 -10.17 -13.27 40.84 -9.72 -13.86 40.73 -8.65 -14.05 40.95 -11.02 -14.56 42.36 -11.21 2 0 26.84-999 ?-999 ?-999 ? O2 PEG A 3 mPRO.A 172 -11.93 40.86 -9.79 -11.53 40.91 -10.71 -11.36 42.08 -7.72 -11.74 43.12 -8.27 -11.17 40.81 -8.56 -9.73 40.65 -9.07 3 0 24.76-999 ?-999 ?-999 ? O2 PEG A 3 mGLN.A 173 -11.10 42.01 -6.43 -10.85 41.09 -6.11 -9.81 43.85 -5.41 -9.75 44.96 -4.89 -11.17 43.18 -5.56 -11.72 42.79 -4.19 2 0 20.95-999 ?-999 ?-999 ? O2 PEG A 3 mSER^A 174 -8.72 43.22 -5.88 -8.92 42.33 -6.28 -6.60 43.45 -7.05 -7.05 42.56 -7.83 -7.37 43.80 -5.80 -6.61 43.25 -4.58 2 0 21.24-999 ?-999 ?-999 ? O2 PEG A 3 mILE^A 175 -5.47 44.14 -7.24 -5.42 44.96 -6.66 -3.14 43.59 -7.36 -2.85 44.37 -6.46 -4.41 43.78 -8.18 -4.19 44.90 -9.22 3 0 23.99-999 ?-999 ?-999 ? O2 PEG A 3 mMETA 176 -2.35 42.56 -7.70 -2.71 42.02 -8.46 0.05 42.92 -7.79 0.76 42.28 -8.55 -1.08 42.26 -7.02 -0.85 40.75 -6.91 2 0 25.03-999 ?-999 ?-999 ? O2 PEG A 3 mGLY^A 177 0.16 44.24 -7.63 -0.38 44.62 -6.88 2.49 45.09 -8.14 3.34 45.16 -9.04 1.02 45.03 -8.49-999.99-999.99-999.99 1 0 25.91-999 ?-999 ?-999 ? O2 PEG A 3 mGLY^A 178 2.79 44.96 -6.85 1.99 44.85 -6.26 4.62 46.42 -6.32 4.65 47.04 -5.25 4.16 44.99 -6.36-999.99-999.99-999.99 1 0 26.06-999 ?-999 ?-999 ? O2 PEG A 3 mPHE^A 179 5.00 46.90 -7.52 4.95 46.20 -8.23 4.63 48.96 -8.98 4.77 48.75 -10.20 5.43 48.29 -7.81 6.93 48.38 -8.05 3 0 26.86-999 ?-999 ?-999 ? O2 PEG A 3 mLEU^A 180 3.66 49.70 -8.48 3.70 49.72 -7.48 2.64 51.90 -8.88 2.60 52.28 -7.69 2.63 50.43 -9.26 1.22 49.91 -8.98 3 0 25.86-999 ?-999 ?-999 ? O2 PEG A 3 mSER^A 181 2.64 52.74 -9.90 2.62 52.31 -10.81 1.34 54.69 -9.14 0.27 54.04 -9.24 2.68 54.18 -9.68 2.98 54.92 -10.99 2 0 25.87-999 ?-999 ?-999 ? O2 PEG A 3 mALA^A 182 1.36 55.91 -8.63 2.27 56.32 -8.58 -0.90 56.58 -9.33 -2.11 56.37 -9.11 0.13 56.56 -8.20 0.42 57.98 -7.69 2 0 23.30-999 ?-999 ?-999 ? O2 PEG A 3 mASP^A 183 -0.44 56.85 -10.54 0.55 57.00 -10.58 -2.05 55.56 -11.92 -3.23 55.48 -12.31 -1.35 56.91 -11.70 -0.62 57.34 -12.99 2 0 25.75-999 ?-999 ?-999 ? C2 PEG A 3 mASN^A 184 -1.32 54.47 -11.70 -0.38 54.64 -11.42 -3.02 52.90 -10.85 -4.03 52.26 -11.13 -1.89 53.14 -11.88 -0.84 52.04 -11.72 2 0 25.70-999 ?-999 ?-999 ? O2 PEG A 3 mLEU^A 185 -2.80 53.38 -9.63 -1.92 53.84 -9.52 -5.04 54.06 -8.81 -6.17 53.61 -8.61 -3.80 53.21 -8.57 -3.13 53.50 -7.23 3 0 21.92-999 ?-999 ?-999 ? O2 PEG A 3 mARG^A 186 -4.84 55.31 -9.24 -3.87 55.57 -9.21 -6.73 55.51 -10.79 -7.96 55.52 -10.78 -5.89 56.20 -9.72 -5.20 57.44 -10.31 2 0 22.17-999 ?-999 ?-999 ? C2 PEG A 3 mTYR^A 187 -6.03 54.96 -11.77 -5.04 55.03 -11.67 -7.55 53.11 -12.40 -8.69 52.92 -12.84 -6.69 54.30 -12.88 -5.64 53.84 -13.90 3 0 25.03-999 ?-999 ?-999 ? C2 PEG A 3 mLEU^A 188 -6.99 52.28 -11.53 -6.05 52.52 -11.28 -9.02 51.62 -10.33 -10.10 51.10 -10.61 -7.71 51.14 -11.00 -6.79 50.39 -10.02 3 0 23.39-999 ?-999 ?-999 ? C2 PEG A 3 mALA^A 189 -8.90 52.63 -9.47 -7.98 53.02 -9.40 -11.10 53.69 -9.63 -12.30 53.38 -9.50 -10.04 53.11 -8.70 -9.59 54.18 -7.70 2 0 20.43-999 ?-999 ?-999 ? C2 PEG A 3 mGLU^A 190 -10.69 54.56 -10.54 -9.69 54.59 -10.65 -12.06 54.75 -12.58 -13.23 54.92 -13.00 -11.60 55.40 -11.30 -10.97 56.78 -11.53 2 0 22.70-999 ?-999 ?-999 ? C2 PEG A 3 mLYS^A 191 -11.20 53.97 -13.22 -10.33 53.85 -12.75 -11.97 51.89 -14.41 -12.73 51.40 -15.27 -11.53 53.35 -14.51 -10.37 53.47 -15.48 2 0 26.02-999 ?-999 ?-999 ? C2 PEG A 3 mGLU^A 192 -11.48 51.17 -13.40 -10.87 51.67 -12.80 -12.68 49.47 -11.98 -13.07 48.32 -11.74 -11.83 49.75 -13.21 -10.57 48.87 -13.24 2 0 25.33-999 ?-999 ?-999 ? C2 PEG A 3 mASN^A 193 -12.97 50.51 -11.19 -12.63 51.39 -11.51 -13.14 49.25 -9.07 -13.86 48.42 -8.48 -13.73 50.35 -9.97 -15.21 50.08 -10.30 2 0 22.04-999 ?-999 ?-999 ? C2 PEG A 3 mILE^A 194 -11.79 49.25 -8.97 -11.35 49.92 -9.56 -10.32 49.23 -7.12 -9.63 50.15 -7.53 -11.05 48.34 -8.09 -10.10 47.43 -8.87 3 0 20.90-999 ?-999 ?-999 ? C2 PEG A 3 mHIS^A 195 -10.51 48.98 -5.82 -10.93 48.09 -5.63 -9.16 49.36 -3.78 -8.98 49.92 -2.70 -10.15 49.94 -4.79 -11.40 50.48 -4.07 3 0 17.37-999 ?-999 ?-999 ? C2 PEG A 3 mVAL^A 196 -8.49 48.26 -4.16 -8.80 47.87 -5.02 -6.28 47.32 -4.32 -6.54 46.77 -5.40 -7.41 47.71 -3.36 -7.87 46.46 -2.59 3 0 17.32-999 ?-999 ?-999 ? O2 PEG A 3 mALA^A 197 -5.03 47.57 -3.93 -4.92 48.17 -3.13 -2.77 46.72 -3.72 -2.48 47.51 -2.82 -3.93 47.00 -4.66 -3.43 47.90 -5.82 2 0 19.84-999 ?-999 ?-999 ? O2 PEG A 3 mHIS^A 198 -2.07 45.60 -3.95 -2.52 44.92 -4.52 0.17 46.28 -4.24 0.45 45.93 -5.39 -0.74 45.44 -3.38 -0.31 43.97 -3.35 3 0 20.98-999 ?-999 ?-999 ? O2 PEG A 3 mALA^A 199 0.59 47.43 -3.70 0.23 47.58 -2.78 2.46 49.00 -3.35 2.89 50.16 -3.48 1.48 48.38 -4.36 0.65 49.45 -5.12 2 0 21.85-999 ?-999 ?-999 ? O2 PEG A 3 mVAL^A 200 2.77 48.25 -2.30 2.24 47.40 -2.31 4.64 47.37 -1.20 4.14 46.34 -0.93 3.77 48.62 -1.25 3.10 48.87 0.19 3 0 21.19-999 ?-999 ?-999 ? O2 PEG A 3 mILE^A 201 5.95 47.44 -1.51 6.21 48.28 -2.01 7.68 46.98 -0.01 8.75 47.59 -0.19 6.90 46.35 -1.13 7.82 45.73 -2.26 3 0 23.98-999 ?-999 ?-999 ? C4 PEG A 2 mTRP^A 202 7.09 46.91 1.18 6.37 46.22 1.26 8.97 47.63 2.59 9.48 46.52 2.81 7.50 47.78 2.27 6.68 47.53 3.56 3 0 21.35-999 ?-999 ?-999 ? O2 PEG A 1 mSER^A 203 9.67 48.77 2.62 9.11 49.57 2.38 12.06 48.38 1.92 13.24 48.41 2.15 11.09 48.90 2.95 11.47 48.31 4.32 2 0 18.51-999 ?-999 ?-999 ? O2 PEG A 1 mGLN^A 204 11.59 47.92 0.78 10.60 48.02 0.67 13.52 48.37 -0.67 13.17 49.48 -1.10 12.49 47.34 -0.21 11.70 46.83 -1.41 2 0 19.64-999 ?-999 ?-999 ? C4 PEG A 2 mHIS^A 205 14.79 48.00 -0.55 14.94 47.16 -0.03 16.96 47.79 -1.51 17.34 46.89 -0.73 15.87 48.76 -1.11 16.47 49.76 -0.14 3 0 18.69-999 ?-999 ?-999 ? O4 PEG A 2 mASN^A 206 17.45 47.94 -2.73 17.13 48.77 -3.19 17.91 45.50 -3.20 18.59 44.68 -2.59 18.36 46.96 -3.34 19.77 47.15 -2.78 2 0 19.11-999 ?-999 ?-999 ? O4 PEG A 2 mGLY^A 209 16.03 44.26 -5.72 16.89 43.99 -5.29 14.38 46.12 -6.27 13.20 46.43 -6.03 14.78 44.64 -6.36-999.99-999.99-999.99 1 0 23.17-999 ?-999 ?-999 ? O4 PEG A 2 mGLY^A 210 15.35 47.02 -6.48 16.27 46.62 -6.53 14.81 49.14 -5.28 15.24 48.66 -4.23 15.07 48.46 -6.61-999.99-999.99-999.99 1 0 23.67-999 ?-999 ?-999 ? O4 PEG A 2 mGLY^A 211 14.09 50.25 -5.31 13.83 50.57 -6.22 12.29 51.32 -4.06 11.83 51.94 -4.99 13.74 50.92 -4.07-999.99-999.99-999.99 1 0 22.80-999 ?-999 ?-999 ? O4 PEG A 2 mALA^A 212 11.59 50.97 -2.98 12.03 50.28 -2.40 10.17 51.75 -1.18 9.10 51.58 -0.64 10.30 51.54 -2.67 9.18 50.60 -3.14 2 0 23.33-999 ?-999 ?-999 ? C1 PEG A 1 mASP^A 213 11.24 52.17 -0.51 12.07 52.27 -1.05 10.49 53.83 1.12 10.43 54.64 0.21 11.14 52.45 0.92 12.52 52.41 1.64 2 0 19.78-999 ?-999 ?-999 ? C1 PEG A 1 mGLY^A 214 10.00 54.06 2.33 10.01 53.26 2.93 8.04 55.40 3.15 7.59 56.38 3.78 9.49 55.35 2.75-999.99-999.99-999.99 1 0 19.33-999 ?-999 ?-999 ? C1 PEG A 1 mSER^A 215 7.27 54.40 2.74 7.77 53.67 2.27 5.46 53.85 4.35 6.30 53.27 5.05 5.83 54.37 2.97 5.15 53.51 1.92 2 0 19.64-999 ?-999 ?-999 ? O2 PEG A 3 mPRO^A 216 4.19 54.01 4.75 3.66 54.70 4.26 3.64 51.72 5.44 3.57 51.40 4.26 3.68 53.18 5.84 2.23 53.69 6.05 3 0 16.56-999 ?-999 ?-999 ? C4 PEG A 3 mSER^A 217 3.71 50.83 6.43 3.82 51.23 7.34 2.21 48.88 6.30 1.93 47.79 5.84 3.62 49.41 6.18 4.56 48.64 7.08 2 0 16.80-999 ?-999 ?-999 ? C4 PEG A 3 mTYR^A 218 1.33 49.62 6.95 1.72 50.45 7.34 -0.87 50.06 6.04 -0.31 50.94 5.34 -0.08 49.25 7.05 -0.59 49.41 8.49 3 0 13.29-999 ?-999 ?-999 ? C4 PEG A 3 mPRO^A 219 -2.18 49.77 5.91 -2.59 49.21 6.63 -3.08 51.78 4.77 -3.24 52.39 5.83 -2.89 50.28 4.74 -4.23 49.57 4.81 3 0 12.20-999 ?-999 ?-999 ? O2 PEG A 3 mPHE^A 220 -3.05 52.38 3.58 -2.86 51.77 2.81 -3.81 54.13 2.05 -3.67 53.31 1.14 -3.28 53.82 3.43 -1.98 54.63 3.68 3 0 11.93-999 ?-999 ?-999 ? O2 PEG A 3 mTYR^A 221 -4.41 55.31 1.90 -4.57 55.79 2.76 -3.62 56.66 0.04 -3.17 57.61 0.68 -4.79 55.84 0.58 -6.02 56.72 0.72 3 0 13.22-999 ?-999 ?-999 ? O2 PEG A 3 mPRO^A 222 -3.10 56.29 -1.14 -3.56 55.53 -1.60 -2.31 58.36 -2.28 -3.46 58.62 -2.65 -1.94 56.99 -1.68 -1.45 56.04 -2.76 3 0 16.78-999 ?-999 ?-999 ? O2 PEG A 3 mSER^A 223 -1.30 59.21 -2.33 -0.48 58.86 -1.88 -1.16 60.42 -4.49 -0.36 59.61 -4.98 -1.37 60.51 -2.98 -0.24 61.35 -2.42 2 0 18.90-999 ?-999 ?-999 ? O2 PEG A 3 mTHR^A 224 -1.83 61.30 -5.25 -2.52 61.84 -4.78 -0.05 61.81 -6.91 0.48 61.55 -8.00 -1.53 61.44 -6.66 -2.46 62.49 -7.32 2 0 21.98-999 ?-999 ?-999 ? C2 PEG A 3 mGLU^A 225 0.62 62.33 -5.89 0.07 62.48 -5.07 2.96 61.45 -6.03 3.99 61.50 -6.68 2.04 62.65 -6.00 2.48 63.55 -4.84 2 0 23.80-999 ?-999 ?-999 ? O2 PEG A 3 mHIS^A 226 2.64 60.39 -5.28 1.72 60.40 -4.90 2.88 58.16 -4.33 2.23 58.37 -3.30 3.58 59.31 -5.05 4.75 59.81 -4.20 3 0 23.18-999 ?-999 ?-999 ? O2 PEG A 3 mPHE^A 227 3.04 56.96 -4.90 3.63 56.97 -5.71 2.79 55.42 -2.93 2.05 54.72 -2.25 2.39 55.76 -4.38 2.60 54.55 -5.33 3 0 21.48-999 ?-999 ?-999 ? O2 PEG A 3 mCYH^A 228 3.95 55.89 -2.46 4.48 56.42 -3.13 3.92 56.70 -0.09 4.10 56.53 1.14 4.41 55.65 -1.09 5.93 55.66 -1.04 2 0 20.65-999 ?-999 ?-999 ? O2 PEG A 3 mLYS^A 229 3.35 57.80 -0.58 3.22 57.77 -1.58 1.44 58.85 0.54 0.63 58.77 -0.41 2.93 58.94 0.24 3.21 60.26 -0.52 2 0 19.09-999 ?-999 ?-999 ? O2 PEG A 3 mPRO^A 230 1.02 58.89 1.80 1.73 58.80 2.50 -0.98 60.37 1.44 -0.37 61.43 1.54 -0.41 59.07 2.05 -0.50 59.09 3.57 3 0 15.51-999 ?-999 ?-999 ? O2 PEG A 3 mALA^A 231 -2.14 60.28 0.80 -2.45 59.34 0.64 -3.05 62.40 1.58 -3.44 61.98 2.66 -2.87 61.47 0.38 -4.22 61.08 -0.24 2 0 15.83-999 ?-999 ?-999 ? C2 PEG A 3 mGLN^A 232 -2.76 63.68 1.38 -2.48 63.90 0.44 -4.25 65.24 2.60 -4.60 65.75 3.65 -2.85 64.65 2.44 -1.84 65.79 2.21 2 0 16.01-999 ?-999 ?-999 ? C2 PEG A 3 mGLY^A 233 -5.05 65.15 1.55 -4.66 64.64 0.78 -7.17 65.40 0.32 -6.76 64.56 -0.47 -6.38 65.75 1.56-999.99-999.99-999.99 1 0 15.05-999 ?-999 ?-999 ? O1 PEG A 3 mLYS^A 234 -8.30 66.08 0.12 -8.50 66.78 0.81 -8.43 65.98 -2.38 -8.63 65.18 -3.30 -9.14 65.81 -1.02 -10.40 66.70 -0.97 2 0 15.94-999 ?-999 ?-999 ? O1 PEG A 3 mSER^A 235 -7.59 67.01 -2.52 -7.41 67.52 -1.68 -6.06 66.30 -4.40 -5.95 66.17 -5.62 -7.00 67.35 -3.83 -6.29 68.71 -3.78 2 0 19.65-999 ?-999 ?-999 ? O1 PEG A 3 mASP^A 236 -5.42 65.51 -3.53 -5.62 65.69 -2.56 -4.97 63.06 -3.63 -4.20 62.10 -3.72 -4.49 64.47 -3.96 -3.07 64.75 -3.43 2 0 19.47-999 ?-999 ?-999 ? C2 PEG A 3 mPHE^A 237 -6.26 62.90 -3.32 -6.81 63.72 -3.47 -6.93 60.62 -3.95 -7.44 60.95 -5.05 -6.78 61.63 -2.82 -8.12 61.84 -2.13 3 0 16.47-999 ?-999 ?-999 ? C2 PEG A 3 mILE^A 238 -6.52 59.38 -3.71 -5.96 59.30 -2.89 -7.61 57.22 -3.75 -7.11 56.78 -2.70 -6.86 58.26 -4.59 -5.58 57.59 -5.14 3 0 17.19-999 ?-999 ?-999 ? C2 PEG A 3 mASP^A 239 -8.80 56.83 -4.19 -9.06 57.26 -5.06 -9.20 54.43 -3.80 -9.94 53.65 -4.39 -9.64 55.86 -3.47 -11.12 56.12 -3.79 2 0 15.16-999 ?-999 ?-999 ? C2 PEG A 3 mCYH^A 240 -7.97 54.09 -3.40 -7.45 54.84 -2.99 -6.60 52.51 -2.32 -5.74 53.32 -1.97 -7.46 52.77 -3.55 -6.60 52.67 -4.81 2 0 16.07-999 ?-999 ?-999 ? O2 PEG A 3 mVAL^A 241 -6.85 51.41 -1.67 -7.59 50.87 -2.07 -4.80 50.38 -0.94 -4.80 49.42 -1.72 -6.09 51.03 -0.48 -6.89 50.01 0.37 3 0 14.04-999 ?-999 ?-999 ? O2 PEG A 3 mASN^A 242 -3.68 50.88 -0.47 -3.82 51.64 0.17 -1.85 49.41 0.23 -1.65 49.82 1.37 -2.37 50.37 -0.85 -1.37 51.52 -1.10 2 0 16.36-999 ?-999 ?-999 ? O2 PEG A 3 mLEU^A 243 -1.66 48.17 -0.16 -1.83 48.05 -1.13 0.14 46.56 0.45 0.54 46.24 -0.67 -1.27 47.06 0.71 -2.20 45.85 0.52 3 0 17.12-999 ?-999 ?-999 ? O2 PEG A 3 mASP^A 244 0.89 46.42 1.54 0.53 46.93 2.32 1.89 44.18 1.14 0.77 43.67 1.20 2.11 45.62 1.59 2.65 45.65 3.02 2 0 19.27-999 ?-999 ?-999 ? C4 PEG A 3 mGLY^A 245 2.97 43.53 0.73 3.80 44.07 0.82 3.49 41.08 1.16 2.99 39.96 1.14 2.96 42.16 0.22-999.99-999.99-999.99 1 0 22.21-999 ?-999 ?-999 ? C4 PEG A 3 mTRP^A 246 4.56 41.40 1.91 4.89 42.34 1.78 5.49 41.17 4.17 6.31 42.10 4.24 5.20 40.48 2.85 6.54 39.95 2.32 3 0 23.06-999 ?-999 ?-999 ? C4 PEG A 2 mTHR^A 247 4.91 40.71 5.25 4.29 39.94 5.08 6.64 41.09 6.93 7.12 39.96 6.97 5.18 41.31 6.55 4.26 40.71 7.61 2 0 21.26-999 ?-999 ?-999 ? C4 PEG A 3 mMETA 248 7.31 42.20 7.25 6.76 43.03 7.19 8.93 42.09 9.14 8.15 42.62 9.93 8.72 42.19 7.64 9.40 43.46 7.17 2 0 17.52-999 ?-999 ?-999 ? C4 PEG A 2 mASP^A 249 10.05 41.47 9.51 10.45 40.88 8.82 11.26 43.04 10.77 12.24 43.23 10.05 10.60 41.68 10.85 11.59 40.57 11.16 2 0 14.71-999 ?-999 ?-999 ? C4 PEG A 2 mPHE^A 250 10.73 44.00 11.52 10.00 43.70 12.14 12.69 45.53 11.71 13.38 46.36 11.11 11.20 45.38 11.41 10.42 46.31 12.34 3 0 13.37-999 ?-999 ?-999 ? C3 PEG A 1 mILE^A 251 13.21 44.73 12.63 12.56 44.11 13.06 15.48 44.35 11.73 16.47 45.00 11.37 14.65 44.80 12.94 14.97 43.99 14.21 3 0 10.16-999 ?-999 ?-999 ? C4 PEG A 2 mCYH^A 252 15.09 43.27 11.07 14.27 42.82 11.44 15.73 43.80 8.75 16.70 44.00 8.00 15.81 42.80 9.90 15.26 41.47 9.42 2 0 10.14-999 ?-999 ?-999 ? C4 PEG A 2 mALA^A 253 14.57 44.44 8.61 13.93 44.28 9.36 14.94 46.63 7.48 14.85 47.36 6.50 14.27 45.28 7.45 12.74 45.43 7.31 2 0 12.79-999 ?-999 ?-999 ? C4 PEG A 2 mARG^A 254 15.61 47.00 8.57 15.54 46.37 9.34 17.48 48.25 7.57 17.84 49.31 7.07 16.39 48.24 8.62 17.09 48.42 9.98 2 0 11.19-999 ?-999 ?-999 ? C4 PEG A 2 mARG^A 255 18.06 47.10 7.27 17.64 46.31 7.72 18.80 47.08 4.89 17.70 46.78 4.55 19.21 47.03 6.36 20.04 45.77 6.63 2 0 10.52-999 ?-999 ?-999 ? O4 PEG A 2 mSER^A 256 19.73 47.48 4.03 20.61 47.74 4.43 19.65 46.19 1.93 18.83 45.77 1.11 19.44 47.54 2.60 20.29 48.63 1.92 2 0 13.53-999 ?-999 ?-999 ? O4 PEG A 2 mGLY^A 257 20.73 45.50 2.26 21.23 45.83 3.06 20.73 43.00 2.03 19.71 42.83 2.72 21.10 44.36 1.47-999.99-999.99-999.99 1 0 13.40-999 ?-999 ?-999 ? O4 PEG A 2 mGLN^A 258 21.56 42.03 1.67 22.16 42.29 0.91 22.95 40.06 2.13 23.66 40.38 1.17 21.60 40.72 2.33 20.53 39.81 1.74 2 0 12.85-999 ?-999 ?-999 ? O4 PEG A 2 mTHR^A 259 23.30 39.12 2.99 22.70 39.05 3.79 24.06 36.90 2.22 24.89 36.15 1.67 24.48 38.26 2.78 25.25 38.02 4.04 2 0 12.71-999 ?-999 ?-999 ? O4 PEG A 2 mGLY^A 260 22.79 36.55 2.35 22.20 37.28 2.71 21.01 34.93 2.76 20.42 35.83 3.36 22.30 35.23 2.02-999.99-999.99-999.99 1 0 15.28-999 ?-999 ?-999 ? O4 PEG A 2 mHIS^A 261 20.60 33.67 2.71 21.24 33.06 2.25 19.47 32.54 4.65 18.46 32.24 5.28 19.31 33.24 3.29 18.56 32.29 2.34 3 0 16.52-999 ?-999 ?-999 ? O4 PEG A 2 mGLY^A 262 20.69 32.25 5.06 21.43 32.65 4.52 20.88 32.13 7.56 20.95 33.35 7.61 20.90 31.40 6.24-999.99-999.99-999.99 1 0 15.36-999 ?-999 ?-999 ? C3 PEG A 2 mILE^A 263 20.84 31.36 8.65 20.84 30.37 8.47 22.12 32.60 10.35 22.16 33.41 11.25 20.80 31.93 9.97 20.37 30.89 11.03 3 0 12.92-999 ?-999 ?-999 ? C3 PEG A 2 mASP^A 264 23.18 32.31 9.61 23.03 31.60 8.92 24.51 34.40 9.26 25.41 35.16 9.60 24.45 32.99 9.81 25.61 32.16 9.22 2 0 11.48-999 ?-999 ?-999 ? C3 PEG A 2 mGLY^A 265 23.57 34.77 8.39 22.82 34.12 8.30 22.73 37.11 8.10 22.08 37.02 9.16 23.66 36.01 7.65-999.99-999.99-999.99 1 0 10.45-999 ?-999 ?-999 ? O4 PEG A 2 mTYR^A 266 22.63 38.15 7.29 23.35 38.21 6.60 20.77 39.22 6.12 21.31 38.94 5.04 21.53 39.10 7.43 22.01 40.48 7.94 3 0 9.25-999 ?-999 ?-999 ? O4 PEG A 2 mASN^A 267 19.49 39.57 6.22 19.15 39.77 7.14 17.56 40.63 5.29 16.69 40.42 6.15 18.67 39.65 5.05 18.15 38.28 4.63 2 0 12.23-999 ?-999 ?-999 ? C4 PEG A 2 mSER^A 268 17.58 41.73 4.54 18.32 41.76 3.87 15.15 42.44 4.33 14.24 43.22 4.60 16.59 42.79 4.71 17.02 44.01 3.92 2 0 12.98-999 ?-999 ?-999 ? C4 PEG A 2 mARG^A 269 14.94 41.24 3.77 15.77 40.72 3.60 13.06 39.71 4.36 12.02 39.09 4.09 13.59 40.77 3.44 13.55 40.26 1.99 2 0 16.17-999 ?-999 ?-999 ? C4 PEG A 2 mARG^A 270 13.72 39.52 5.50 14.54 40.09 5.62 12.04 39.00 7.29 12.02 40.08 7.90 13.27 38.54 6.47 14.41 38.19 7.41 2 0 15.07-999 ?-999 ?-999 ? C4 PEG A 2 mGLY^A 271 11.05 38.10 7.34 11.20 37.28 6.79 9.03 37.04 8.09 9.44 35.99 8.60 9.87 38.28 8.14-999.99-999.99-999.99 1 0 17.12-999 ?-999 ?-999 ? C4 PEG A 2 mVAL^A 272 7.87 37.11 7.43 7.65 38.03 7.08 7.23 35.21 5.92 6.72 34.11 5.76 7.02 35.94 7.24 5.52 36.27 7.40 3 0 20.73-999 ?-999 ?-999 ? C4 PEG A 2 mGLY^A 273 8.00 35.79 5.02 8.42 36.66 5.30 8.97 33.85 3.91 9.93 33.77 4.70 8.20 35.15 3.73-999.99-999.99-999.99 1 0 21.65-999 ?-999 ?-999 ? C4 PEG A 2 mPRO^A 274 8.59 32.78 3.20 7.86 32.94 2.53 10.68 31.36 2.95 11.41 30.57 3.53 9.22 31.50 3.40 8.32 30.55 2.57 3 0 22.83-999 ?-999 ?-999 ? C4 PEG A 2 mILE^A 275 11.11 32.13 1.95 10.45 32.80 1.62 13.53 32.20 2.49 14.48 31.41 2.64 12.46 31.95 1.42 12.71 32.79 0.16 3 0 21.69-999 ?-999 ?-999 ? C4 PEG A 2 mGLU^A 276 13.36 33.28 3.26 12.50 33.76 3.10 14.19 33.02 5.61 14.97 33.27 6.54 14.36 33.69 4.25 14.34 35.21 4.42 2 0 17.92-999 ?-999 ?-999 ? C4 PEG A 2 mTHR^A 277 13.17 32.16 5.73 12.67 31.99 4.88 12.73 30.02 6.86 13.73 29.32 7.01 12.83 31.54 7.01 11.54 32.16 7.62 2 0 18.59-999 ?-999 ?-999 ? C3 PEG A 2 mTYR^A 278 11.55 29.50 6.53 10.81 30.16 6.42 12.46 27.43 5.45 13.04 26.39 5.80 11.39 28.07 6.35 10.00 27.75 5.77 3 0 22.00-999 ?-999 ?-999 ? C3 PEG A 2 mLYS^A 279 12.74 28.04 4.30 12.22 28.88 4.16 15.15 27.82 3.86 15.92 26.91 4.11 13.73 27.51 3.36 13.47 28.05 1.97 2 0 22.57-999 ?-999 ?-999 ? C3 PEG A 2 mGLY^A 280 15.47 29.09 4.05 14.73 29.75 3.92 17.35 28.93 5.75 18.55 28.61 5.90 16.84 29.46 4.43-999.99-999.99-999.99 1 0 19.23-999 ?-999 ?-999 ? C3 PEG A 2 mTRP^A 281 16.46 28.84 6.74 15.52 29.10 6.50 16.47 26.93 8.35 16.84 26.41 9.39 16.86 28.38 8.06 16.23 29.27 9.11 3 0 18.14-999 ?-999 ?-999 ? C3 PEG A 2 mGLY^A 282 15.63 26.33 7.51 15.47 26.81 6.65 13.69 25.28 8.57 13.41 26.37 9.12 15.01 25.06 7.85-999.99-999.99-999.99 1 0 21.70-999 ?-999 ?-999 ? C3 PEG A 2 mLEU^A 283 12.88 24.24 8.61 13.27 23.38 8.29 11.45 24.83 10.57 10.67 25.72 10.92 11.53 24.40 9.11 10.72 23.10 8.93 3 0 23.59-999 ?-999 ?-999 ? C3 PEG A 2 mASP^A 284 12.25 24.19 11.42 12.92 23.58 10.99 12.47 25.81 13.27 11.71 26.48 13.98 12.13 24.38 12.86 13.03 23.35 13.57 2 0 22.47-999 ?-999 ?-999 ? C3 PEG A 2 mLEU^A 285 13.61 26.30 12.84 14.14 25.67 12.26 13.30 28.70 12.38 12.93 29.74 12.89 14.05 27.65 13.19 15.56 27.82 13.00 3 0 18.68-999 ?-999 ?-999 ? C3 PEG A 2 mGLY^A 286 13.09 28.43 11.10 13.49 27.57 10.78 10.94 29.63 10.83 10.50 30.78 10.88 12.32 29.34 10.26-999.99-999.99-999.99 1 0 19.11-999 ?-999 ?-999 ? C3 PEG A 2 mHIS^A 287 10.27 28.58 11.27 10.74 27.70 11.18 8.92 29.71 13.00 8.02 30.53 13.11 8.94 28.73 11.83 8.42 27.38 12.28 3 0 21.49-999 ?-999 ?-999 ? C3 PEG A 2 mARG^A 288 9.93 29.62 13.86 10.62 28.93 13.64 10.09 31.95 14.61 9.47 32.83 15.23 10.00 30.48 15.03 11.18 30.09 15.92 2 0 19.14-999 ?-999 ?-999 ? C2 PEG A 2 mGLU^A 289 10.86 32.26 13.56 11.32 31.48 13.14 9.66 34.14 12.48 9.26 35.28 12.68 10.97 33.64 13.10 12.13 33.77 12.13 2 0 16.73-999 ?-999 ?-999 ? C3 PEG A 2 mVAL^A 290 8.97 33.26 11.75 9.42 32.37 11.63 6.64 33.90 12.28 5.93 34.91 12.22 7.65 33.61 11.17 7.16 32.52 10.22 3 0 19.93-999 ?-999 ?-999 ? C3 PEG A 2 mMETA 291 6.61 33.05 13.31 7.23 32.27 13.24 6.03 34.60 15.15 5.13 35.37 15.51 5.70 33.30 14.45 5.72 32.15 15.44 2 0 21.28-999 ?-999 ?-999 ? C2 PEG A 2 mHIS^A 292 7.33 34.86 15.37 7.95 34.14 15.06 7.29 37.31 15.23 6.80 38.30 15.79 7.76 36.09 16.01 9.29 36.11 16.11 3 0 18.06-999 ?-999 ?-999 ? C2 PEG A 2 mTHR^A 293 7.48 37.26 13.91 7.89 36.41 13.57 5.59 38.57 13.10 5.11 39.72 13.21 7.09 38.37 13.06 7.62 38.19 11.65 2 0 18.40-999 ?-999 ?-999 ? C3 PEG A 2 mGLU^A 294 4.83 37.47 13.05 5.32 36.61 12.93 2.97 38.21 14.51 2.01 38.98 14.59 3.38 37.62 13.18 2.64 36.31 12.95 2 0 21.23-999 ?-999 ?-999 ? C4 PEG A 3 mALA^A 295 3.70 37.87 15.58 4.48 37.27 15.39 3.50 39.88 17.05 2.81 40.49 17.87 3.35 38.35 16.92 4.16 37.64 17.99 2 0 20.78-999 ?-999 ?-999 ? O4 PEG A 3 mILE^A 296 4.35 40.50 16.23 4.91 39.90 15.67 3.03 42.55 15.95 2.64 43.59 16.52 4.42 41.96 16.19 5.36 42.44 15.06 3 0 18.81-999 ?-999 ?-999 ? C3 PEG A 1 mHIS^A 297 2.26 41.86 15.11 2.69 41.02 14.79 -0.19 41.72 15.50 -1.18 42.41 15.77 0.94 42.28 14.67 0.79 41.88 13.20 3 0 16.21-999 ?-999 ?-999 ? O4 PEG A 3 mPHE^A 298 -0.08 40.45 15.85 0.82 40.05 15.66 -1.18 39.77 18.01 -2.20 39.45 18.62 -1.19 39.74 16.48 -1.22 38.30 15.97 3 0 16.77-999 ?-999 ?-999 ? O4 PEG A 3 mASP^A 299 -0.07 40.20 18.61 0.70 40.33 18.00 -0.09 41.99 20.27 -1.19 42.57 20.29 -0.02 40.47 20.06 1.22 39.80 20.66 2 0 17.62-999 ?-999 ?-999 ? O4 PEG A 3 mLYS^A 300 1.05 42.66 20.33 1.87 42.12 20.13 0.42 44.95 19.57 -0.28 45.90 19.88 1.04 44.08 20.66 2.44 44.58 21.04 2 0 16.19-999 ?-999 ?-999 ? O4 PEG A 3 mGLY^A 301 0.62 44.61 18.30 1.16 43.78 18.15 -1.45 45.63 17.35 -1.98 46.75 17.21 0.06 45.45 17.24-999.99-999.99-999.99 1 0 13.72-999 ?-999 ?-999 ? O4 PEG A 3 mLEU^A 302 -2.15 44.53 17.58 -1.59 43.70 17.64 -4.02 45.49 18.84 -5.01 46.24 18.75 -3.61 44.55 17.72 -4.14 43.12 17.98 3 0 11.76-999 ?-999 ?-999 ? O4 PEG A 3 mGLU^A 303 -3.28 45.44 19.93 -2.54 44.76 19.90 -3.35 47.78 20.72 -4.14 48.65 21.13 -3.56 46.31 21.08 -2.69 45.92 22.28 2 0 11.90-999 ?-999 ?-999 ? O4 PEG A 3 mLEU^A 304 -2.29 48.08 19.97 -1.74 47.29 19.68 -2.87 50.02 18.51 -3.16 51.22 18.51 -1.97 49.46 19.61 -0.51 49.56 19.16 3 0 10.85-999 ?-999 ?-999 ? O4 PEG A 3 mASN^A 305 -3.23 49.17 17.57 -3.05 48.21 17.79 -5.31 49.29 16.14 -5.96 49.80 15.23 -3.85 49.64 16.31 -3.04 49.12 15.12 2 0 8.12-999 ?-999 ?-999 ? O4 PEG A 3 mGLY^A 306 -5.80 48.36 16.94 -5.13 47.97 17.57 -7.46 46.76 15.98 -8.55 46.20 16.00 -7.18 47.95 16.88-999.99-999.99-999.99 1 0 6.83-999 ?-999 ?-999 ? O4 PEG A 3 mPHE^A 307 -6.49 46.37 15.15 -5.70 46.99 15.14 -5.14 44.72 14.11 -4.20 45.50 14.37 -6.58 45.16 14.34 -7.28 45.38 12.98 3 0 9.24-999 ?-999 ?-999 ? C4 PEG A 3 mGLY^A 308 -4.97 43.49 13.61 -5.81 42.94 13.56 -3.75 42.42 11.82 -4.73 41.74 11.52 -3.65 43.02 13.19-999.99-999.99-999.99 1 0 12.58-999 ?-999 ?-999 ? C4 PEG A 3 mTRP^A 309 -2.72 42.62 11.00 -1.96 43.12 11.42 -1.31 41.69 9.22 -0.34 42.44 9.40 -2.71 42.13 9.63 -3.20 43.24 8.69 3 0 14.37-999 ?-999 ?-999 ? C4 PEG A 3 mVAL^A 310 -1.23 40.47 8.71 -2.10 39.98 8.74 -0.31 39.59 6.68 -1.36 39.03 6.32 -0.04 39.88 8.15 0.31 38.57 8.88 3 0 18.07-999 ?-999 ?-999 ? C4 PEG A 3 mALA^A 311 0.65 39.97 5.83 1.41 40.44 6.29 1.69 38.77 3.97 2.80 38.78 4.52 0.62 39.74 4.39 0.83 41.05 3.64 2 0 19.99-999 ?-999 ?-999 ? C4 PEG A 3 mASN^A 312 1.41 37.90 3.01 0.47 37.93 2.66 2.17 36.60 1.10 1.03 36.59 0.64 2.45 36.99 2.53 2.53 35.76 3.43 2 0 23.76-999 ?-999 ?-999 ? C4 PEG A 3 mILE^A 313 3.25 36.32 0.37 4.10 36.42 0.89 4.11 34.70 -1.18 5.29 34.77 -0.82 3.20 35.91 -1.04 3.62 37.01 -2.01 3 0 26.69-999 ?-999 ?-999 ? C4 PEG A 3 mTRP^A 314 3.57 33.59 -1.63 2.58 33.69 -1.77 4.20 32.05 -3.39 3.09 31.89 -3.94 4.30 32.35 -1.91 3.72 31.16 -1.16 3 0 28.74-999 ?-999 ?-999 ? C4 PEG A 2 mGLU^A 315 5.32 31.93 -4.08 6.15 32.09 -3.55 5.08 30.09 -5.65 5.76 29.29 -4.99 5.28 31.59 -5.48 6.57 32.01 -6.14 2 0 30.63-999 ?-999 ?-999 ? C4 PEG A 2 mALA^A 316 4.14 29.72 -6.51 3.67 30.49 -6.95 5.08 27.53 -7.17 5.22 26.35 -6.82 3.83 28.31 -6.76 2.77 28.18 -7.81 2 0 33.78-999 ?-999 ?-999 ? C4 PEG A 2 mGLN^A 317 5.97 28.16 -7.92 5.74 29.11 -8.11 8.09 27.01 -7.29 9.01 26.21 -7.54 7.17 27.48 -8.40 7.93 28.34 -9.41 2 0 33.38-999 ?-999 ?-999 ? C4 PEG A 2 mMETA 318 7.86 27.45 -6.05 7.08 28.07 -5.96 8.64 25.52 -4.72 9.63 24.88 -4.28 8.72 27.02 -4.94 8.36 27.75 -3.64 2 0 30.47-999 ?-999 ?-999 ? C4 PEG A 2 mVAL^A 319 7.49 24.92 -5.03 6.78 25.55 -5.34 8.37 22.75 -5.78 9.01 21.78 -5.35 7.33 23.45 -4.90 5.89 23.02 -5.26 3 0 33.25-999 ?-999 ?-999 ? C4 PEG A 2 mHIS^A 320 8.55 23.24 -6.99 7.95 24.01 -7.22 10.98 23.03 -7.49 11.91 22.19 -7.52 9.56 22.67 -7.91 9.33 23.16 -9.33 3 0 34.57-999 ?-999 ?-999 ? C4 PEG A 2 mGLU^A 321 11.20 24.28 -7.09 10.38 24.85 -7.03 13.14 24.05 -5.55 14.34 23.71 -5.51 12.57 24.74 -6.79 12.61 26.25 -6.62 2 0 31.28-999 ?-999 ?-999 ? O4 PEG A 2 mPHE^A 322 12.30 23.83 -4.55 11.35 24.01 -4.79 12.23 22.05 -2.76 12.73 21.50 -1.78 12.75 23.39 -3.22 12.41 24.46 -2.18 3 0 29.71-999 ?-999 ?-999 ? C3 PEG A 2 mGLY^A 323 11.23 21.52 -3.43 10.91 22.11 -4.17 9.24 20.35 -2.61 8.96 21.22 -1.77 10.66 20.22 -3.14-999.99-999.99-999.99 1 0 32.66-999 ?-999 ?-999 ? C3 PEG A 2 mLYS^A 324 8.37 19.46 -3.06 8.75 18.75 -3.65 6.75 19.31 -1.22 6.00 20.06 -0.59 6.97 19.54 -2.71 6.15 18.55 -3.55 2 0 34.63-999 ?-999 ?-999 ? C3 PEG A 2 mASP^A 325 7.41 18.32 -0.63 8.06 17.81 -1.20 7.64 19.14 1.68 6.94 19.53 2.62 7.15 18.04 0.77 7.73 16.70 1.20 2 0 33.87-999 ?-999 ?-999 ? C3 PEG A 2 mLEU^A 326 8.84 19.65 1.43 9.33 19.21 0.67 8.45 21.97 2.19 8.12 22.52 3.24 9.38 20.75 2.22 10.78 21.12 1.75 3 0 30.09-999 ?-999 ?-999 ? C3 PEG A 2 mILE^A 327 8.03 22.40 1.00 8.29 21.82 0.22 5.83 23.42 1.39 5.30 24.28 2.08 7.25 23.63 0.87 7.33 24.17 -0.58 3 0 29.93-999 ?-999 ?-999 ? C3 PEG A 2 mCYH^A 328 5.24 22.28 1.09 5.74 21.67 0.47 3.96 21.82 3.18 3.04 22.30 3.87 3.92 21.99 1.66 3.28 20.81 0.96 2 0 32.65-999 ?-999 ?-999 ? C3 PEG A 2 mASP^A 329 5.01 21.19 3.72 5.65 20.78 3.07 5.30 22.53 5.78 4.74 22.81 6.82 5.15 21.13 5.18 6.37 20.27 5.60 2 0 31.06-999 ?-999 ?-999 ? C3 PEG A 2 mALA^A 330 6.06 23.40 5.13 6.50 23.04 4.30 4.87 25.49 5.62 4.53 26.21 6.59 6.21 24.76 5.61 7.24 25.52 4.73 2 0 27.78-999 ?-999 ?-999 ? C3 PEG A 2 mMETA 331 4.08 25.33 4.55 4.46 24.74 3.84 1.87 25.48 5.59 1.22 26.27 6.26 2.77 25.98 4.48 2.14 25.67 3.13 2 0 29.88-999 ?-999 ?-999 ? C3 PEG A 2 mLYS^A 332 1.80 24.16 5.78 2.34 23.63 5.12 1.44 24.10 8.22 0.60 24.42 9.08 1.02 23.56 6.86 1.20 22.03 6.89 2 0 31.81-999 ?-999 ?-999 ? C3 PEG A 2 mMETA 333 2.75 24.19 8.43 3.31 23.92 7.65 2.87 26.08 9.99 2.43 26.43 11.10 3.28 24.64 9.72 4.80 24.59 9.78 2 0 28.74-999 ?-999 ?-999 ? C3 PEG A 2 mTRP^A 334 3.04 26.92 8.97 3.41 26.51 8.14 1.25 28.51 9.45 0.92 29.21 10.42 2.72 28.31 9.07 3.04 29.02 7.75 3 0 27.19-999 ?-999 ?-999 ? C3 PEG A 2 mVAL^A 335 0.35 27.90 8.68 0.74 27.34 7.95 -1.49 27.47 10.25 -2.15 28.12 11.06 -1.09 28.08 8.93 -1.88 27.49 7.76 3 0 27.40-999 ?-999 ?-999 ? C4 PEG A 3 mTHR^A 336 -1.07 26.24 10.50 -0.49 25.83 9.80 -0.90 26.28 12.96 -1.59 26.42 13.96 -1.48 25.58 11.73 -1.13 24.07 11.72 2 0 29.29-999 ?-999 ?-999 ? C4 PEG A 3 mGLY^A 337 0.33 26.77 12.88 0.79 26.63 12.01 0.26 28.79 14.31 0.07 29.19 15.46 0.94 27.46 14.00-999.99-999.99-999.99 1 0 28.29-999 ?-999 ?-999 ? C2 PEG A 2 mTHR^A 338 -0.13 29.49 13.24 0.13 29.10 12.36 -2.23 30.47 14.05 -2.61 31.17 14.97 -0.89 30.73 13.38 -1.06 31.39 12.00 2 0 24.67-999 ?-999 ?-999 ? C4 PEG A 3 mLYS^A 339 -2.96 29.47 13.56 -2.54 28.98 12.81 -4.20 28.63 15.56 -5.10 28.84 16.37 -4.29 29.16 14.13 -5.05 28.17 13.23 2 0 24.99-999 ?-999 ?-999 ? C4 PEG A 3 mGLU^A 340 -3.13 27.92 15.89 -2.47 27.78 15.15 -2.83 28.55 18.24 -3.48 28.55 19.30 -2.98 27.41 17.24 -1.77 26.49 17.33 2 0 27.17-999 ?-999 ?-999 ? O4 PEG A 3 mARG^A 341 -2.01 29.54 17.90 -1.64 29.47 16.97 -2.77 31.72 18.82 -3.04 32.32 19.85 -1.71 30.63 18.82 -0.33 31.17 18.49 2 0 24.78-999 ?-999 ?-999 ? O4 PEG A 3 mTRP^A 342 -3.36 31.97 17.65 -3.05 31.36 16.92 -5.55 32.40 16.71 -5.70 32.52 15.50 -4.35 33.02 17.44 -3.74 34.18 16.63 3 0 21.46-999 ?-999 ?-999 ? O4 PEG A 3 mPRO^A 343 -6.39 31.67 17.46 -6.28 31.76 18.45 -8.48 31.52 16.03 -9.07 30.89 15.15 -7.40 30.82 16.82 -8.01 30.03 17.99 3 0 22.81-999 ?-999 ?-999 ? O4 PEG A 3 mASP^A 344 -8.70 32.81 16.29 -8.13 33.22 17.00 -9.19 34.28 14.33 -9.92 35.04 13.70 -9.74 33.51 15.54 -10.56 34.43 16.46 2 0 19.81-999 ?-999 ?-999 ? O4 PEG A 3 mTHR^A 345 -7.91 34.07 14.00 -7.41 33.47 14.62 -8.11 34.33 11.57 -8.44 33.16 11.35 -7.34 34.70 12.81 -5.88 34.28 12.60 2 0 18.89-999 ?-999 ?-999 ? C4 PEG A 3 mHIS^A 346 -8.42 35.33 10.74 -8.12 36.22 11.06 -8.12 35.13 8.34 -7.38 36.12 8.16 -9.12 35.13 9.48 -10.12 36.25 9.26 3 0 18.62-999 ?-999 ?-999 ? C4 PEG A 3 mPHE^A 347 -8.09 34.04 7.57 -8.66 33.30 7.91 -8.22 34.33 5.21 -9.13 33.58 4.85 -7.30 33.93 6.37 -6.74 32.52 6.17 3 0 20.88-999 ?-999 ?-999 ? C4 PEG A 3 mVAL^A 348 -7.97 35.52 4.68 -7.14 35.95 5.04 -8.02 36.61 2.49 -6.79 36.67 2.53 -8.84 36.13 3.67 -9.68 37.30 4.28 3 0 19.81-999 ?-999 ?-999 ? C4 PEG A 3 mTHR^A 349 -8.72 36.95 1.41 -9.71 36.85 1.49 -7.49 38.85 0.42 -7.97 39.59 1.28 -8.04 37.43 0.22 -8.94 37.39 -1.03 2 0 20.83-999 ?-999 ?-999 ? C4 PEG A 3 mPHE^A 350 -6.47 39.22 -0.36 -6.09 38.49 -0.94 -7.10 41.58 -0.57 -7.23 42.57 0.14 -5.97 40.61 -0.34 -4.83 40.80 -1.37 3 0 19.37-999 ?-999 ?-999 ? C4 PEG A 3 mGLY^A 351 -7.91 41.33 -1.60 -7.72 40.49 -2.11 -10.02 42.34 -0.81 -10.53 43.44 -0.52 -9.00 42.22 -1.93-999.99-999.99-999.99 1 0 18.87-999 ?-999 ?-999 ? O2 PEG A 3 mGLU^A 352 -10.38 41.22 -0.18 -9.92 40.40 -0.51 -10.87 42.09 2.07 -11.59 42.89 2.66 -11.39 41.25 0.92 -11.65 39.85 1.48 2 0 17.35-999 ?-999 ?-999 ? C4 PEG A 3 mPHE^A 353 -9.61 41.88 2.44 -9.11 41.20 1.90 -8.99 44.10 3.23 -9.35 44.93 4.06 -9.03 42.61 3.55 -7.63 42.11 3.89 3 0 14.66-999 ?-999 ?-999 ? C4 PEG A 3 mGLY^A 354 -8.52 44.47 2.04 -8.21 43.72 1.46 -9.85 46.53 1.73 -9.98 47.66 2.17 -8.48 45.89 1.67-999.99-999.99-999.99 1 0 13.93-999 ?-999 ?-999 ? O2 PEG A 3 mGLU^A 355 -10.88 45.81 1.30 -10.65 44.90 0.95 -12.75 46.42 2.80 -13.47 47.36 3.12 -12.23 46.37 1.37 -13.21 45.66 0.45 2 0 13.47-999 ?-999 ?-999 ? O2 PEG A 3 mLEU^A 356 -12.35 45.48 3.67 -11.84 44.71 3.29 -12.06 46.90 5.67 -12.71 47.64 6.43 -12.69 45.64 5.09 -12.23 44.43 5.93 3 0 11.41-999 ?-999 ?-999 ? C4 PEG A 3 mTRP^A 357 -10.82 47.19 5.31 -10.40 46.51 4.70 -10.86 49.64 5.26 -11.16 50.56 6.01 -10.14 48.39 5.77 -8.66 48.36 5.40 3 0 9.00-999 ?-999 ?-999 ? O2 PEG A 3 mARG^A 358 -11.18 49.64 3.98 -10.93 48.79 3.52 -13.23 51.03 3.87 -13.70 52.17 3.84 -11.83 50.77 3.31 -11.90 50.44 1.81 2 0 9.44-999 ?-999 ?-999 ? O2 PEG A 3 mLYS^A 359 -13.89 49.99 4.37 -13.41 49.12 4.27 -15.10 51.00 6.28 -16.03 51.76 6.59 -15.20 50.15 5.00 -15.78 48.77 5.30 2 0 8.84-999 ?-999 ?-999 ? C2 PEG A 3 mGLN^A 360 -14.00 50.85 6.99 -13.33 50.26 6.55 -13.08 52.84 8.20 -13.43 53.78 8.91 -13.80 51.49 8.30 -12.98 50.54 9.19 2 0 -5.30-999 ?-999 ?-999 ? O2 PEG A 3s mTYR^A 361 -12.09 52.92 7.33 -12.00 52.12 6.74 -11.48 54.78 5.93 -11.31 54.19 4.87 -11.20 54.08 7.24 -9.72 53.62 7.29 3 0 -4.66-999 ?-999 ?-999 ? O2 PEG A 3s mLYS^A 362 -11.90 56.04 6.01 -11.90 56.43 6.93 -11.38 57.87 4.36 -11.54 58.38 3.24 -12.34 56.78 4.84 -13.70 57.42 5.13 2 0 6.63-999 ?-999 ?-999 ? C2 PEG A 3 mSER^A 363 -10.42 58.23 5.19 -10.50 57.81 6.10 -8.13 58.81 5.61 -8.20 57.99 6.53 -9.35 59.17 4.80 -9.72 60.62 5.06 2 0 8.14-999 ?-999 ?-999 ? C2 PEG A 3 mASN^A 364 -7.01 59.44 5.31 -7.06 60.08 4.55 -5.77 59.90 7.41 -4.83 59.72 8.16 -5.82 59.17 6.08 -4.58 59.46 5.24 2 0 9.27-999 ?-999 ?-999 ? O2 PEG A 3 mASP^A 365 -6.81 60.66 7.73 -7.47 60.81 6.99 -7.43 60.15 10.07 -7.39 60.38 11.28 -6.93 61.20 9.07 -7.93 62.36 9.10 2 0 8.14-999 ?-999 ?-999 ? C1 PEG A 3 mASP^A 366 -7.93 59.03 9.56 -7.77 58.92 8.58 -7.72 56.99 11.01 -8.19 56.22 11.85 -8.63 58.05 10.38 -9.71 57.33 9.55 2 0 4.64-999 ?-999 ?-999 ? O2 PEG A 3 mTRP^A 367 -6.45 56.94 10.60 -6.20 57.64 9.93 -4.25 56.56 11.66 -3.88 57.67 11.32 -5.52 55.94 11.11 -5.16 54.89 10.05 3 0 6.31-999 ?-999 ?-999 ? O2 PEG A 3 mASN^A 368 -3.61 55.81 12.55 -4.05 54.94 12.74 -1.80 54.93 13.73 -2.36 54.36 14.66 -2.38 56.23 13.19 -2.68 57.26 14.29 2 0 9.15-999 ?-999 ?-999 ? C4 PEG A 3 mTYR^A 369 -0.75 54.42 13.10 -0.36 55.02 12.40 1.04 53.15 14.27 1.90 54.03 14.08 -0.23 53.10 13.42 0.10 52.32 12.16 3 0 10.80-999 ?-999 ?-999 ? C4 PEG A 3 mARG^A 370 1.10 52.24 15.22 0.28 51.67 15.27 2.61 50.60 16.18 1.72 49.75 16.21 2.26 52.08 16.09 1.95 52.59 17.49 2 0 13.34-999 ?-999 ?-999 ? O4 PEG A 3 mPHE^A 371 3.92 50.34 16.23 4.50 51.13 16.07 5.62 49.08 17.43 6.36 50.06 17.42 4.46 49.01 16.47 4.93 48.35 15.16 3 0 16.09-999 ?-999 ?-999 ? O4 PEG A 3 mVAL^A 372 5.78 48.02 18.21 5.02 47.37 18.18 7.44 46.42 18.90 6.64 45.47 18.88 6.97 47.86 19.04 6.72 48.26 20.50 3 0 13.93-999 ?-999 ?-999 ? C3 PEG A 1 mGLU^A 373 8.75 46.25 18.73 9.27 47.10 18.73 10.69 44.84 19.21 11.48 45.74 19.06 9.33 44.92 18.56 9.50 44.60 17.08 2 0 12.87-999 ?-999 ?-999 ? C3 PEG A 1 mARG^A 374 10.94 43.74 19.91 10.12 43.23 20.16 12.74 42.19 19.40 11.91 41.42 18.89 12.30 43.35 20.27 12.44 43.00 21.74 2 0 11.52-999 ?-999 ?-999 ? C3 PEG A 1 mGLY^A 375 14.04 42.03 19.18 14.63 42.68 19.65 14.11 39.60 18.83 14.02 39.39 20.05 14.50 40.96 18.31-999.99-999.99-999.99 1 0 10.09-999 ?-999 ?-999 ? C2 PEG A 2 mSER^A 376 13.90 38.65 17.93 13.99 38.95 16.98 14.72 36.58 18.99 14.53 35.57 19.67 13.57 37.29 18.32 13.14 36.46 17.12 2 0 12.11-999 ?-999 ?-999 ? C2 PEG A 2 mGLY^A 377 15.94 37.05 18.76 15.99 37.94 18.30 17.54 35.21 18.20 18.41 34.37 18.55 17.10 36.28 19.17-999.99-999.99-999.99 1 0 9.74-999 ?-999 ?-999 ? C2 PEG A 2 mLEU^A 378 16.95 35.18 17.01 16.21 35.85 16.91 17.89 35.06 14.78 17.30 36.04 14.35 17.34 34.28 15.96 16.13 33.46 15.52 3 0 11.18-999 ?-999 ?-999 ? C2 PEG A 2 mGLY^A 379 19.03 34.60 14.27 19.43 33.83 14.76 19.87 36.70 13.24 20.45 37.13 14.24 19.62 35.22 13.06-999.99-999.99-999.99 1 0 9.52-999 ?-999 ?-999 ? C3 PEG A 2 mASP^A 380 19.47 37.49 12.27 19.02 37.01 11.51 18.55 39.70 13.03 18.52 40.92 13.00 19.67 38.93 12.33 19.96 39.50 10.92 2 0 7.26-999 ?-999 ?-999 ? C3 PEG A 2 mSER^A 381 17.62 39.00 13.68 17.67 38.01 13.54 17.23 39.81 15.93 16.90 39.08 16.86 16.61 39.67 14.52 15.31 38.85 14.54 2 0 8.79-999 ?-999 ?-999 ? C3 PEG A 2 mTYR^A 382 18.14 40.76 16.04 18.15 41.40 15.27 18.31 41.15 18.48 17.50 42.09 18.58 19.05 40.86 17.19 20.19 41.87 16.94 3 0 -5.79-999 ?-999 ?-999 ? C2 PEG A 2s mASN^A 383 18.60 40.35 19.50 19.38 39.74 19.35 17.98 41.67 21.55 17.08 41.99 22.30 17.83 40.39 20.73 18.10 39.15 21.61 2 0 7.41-999 ?-999 ?-999 ? C2 PEG A 2 mASN^A 384 19.09 42.36 21.38 19.70 42.02 20.67 18.69 44.78 21.67 18.78 45.82 22.33 19.39 43.53 22.17 20.90 43.79 22.18 2 0 -5.87-999 ?-999 ?-999 ? C1 PEG A 2s mLEU^A 385 18.00 44.66 20.54 17.96 43.74 20.16 15.86 45.89 20.19 15.16 44.88 20.13 17.35 45.83 19.92 17.63 45.82 18.41 3 0 6.43-999 ?-999 ?-999 ? C4 PEG A 1 mGLU^A 386 15.38 47.11 20.48 16.08 47.80 20.64 13.69 48.49 19.55 14.33 49.58 19.57 13.97 47.41 20.57 13.58 47.90 21.96 2 0 7.77-999 ?-999 ?-999 ? C3 PEG A 1 mILE^A 387 12.76 48.22 18.63 12.36 47.30 18.70 10.94 49.62 17.84 10.08 48.79 18.19 12.37 49.19 17.61 12.58 48.66 16.17 3 0 8.48-999 ?-999 ?-999 ? C3 PEG A 1 mLYS^A 388 10.67 50.92 17.67 11.47 51.49 17.51 9.08 52.18 16.41 9.85 53.08 16.04 9.34 51.44 17.72 9.16 52.41 18.88 2 0 11.17-999 ?-999 ?-999 ? C3 PEG A 1 mTRP^A 389 7.98 51.85 15.74 7.49 51.07 16.13 6.26 53.35 14.84 5.41 52.88 15.60 7.53 52.58 14.53 7.22 51.60 13.40 3 0 13.69-999 ?-999 ?-999 ? C3 PEG A 1 mPHE^A 390 6.17 54.54 14.24 7.00 54.77 13.74 4.72 55.82 12.85 5.62 56.26 12.13 5.01 55.42 14.28 5.33 56.67 15.11 3 0 16.14-999 ?-999 ?-999 ? O4 PEG A 3 mMETA 391 3.48 55.66 12.41 2.85 55.31 13.10 1.76 56.69 11.03 0.77 56.20 11.59 3.11 55.98 11.04 2.99 54.70 10.21 2 0 14.60-999 ?-999 ?-999 ? C4 PEG A 3 mASN^A 392 1.75 57.87 10.42 2.63 58.16 10.06 0.49 59.35 8.94 1.40 59.18 8.13 0.51 58.63 10.31 0.37 59.60 11.49 2 0 12.87-999 ?-999 ?-999 ? O2 PEG A 3 mLYS^A 393 -0.56 60.12 8.66 -1.22 60.20 9.41 0.48 61.66 7.01 0.83 61.82 5.86 -0.70 60.76 7.36 -1.99 61.59 7.34 2 0 13.25-999 ?-999 ?-999 ? O2 PEG A 3 mGLU^A 394 1.07 62.28 8.03 0.77 61.99 8.94 3.53 62.87 7.90 4.38 63.56 7.37 2.07 63.31 7.80 1.79 64.52 8.68 2 0 16.64-999 ?-999 ?-999 ? O2 PEG A 3 mPHE^A 395 3.80 61.74 8.56 3.02 61.31 9.00 5.18 59.77 9.12 4.21 59.29 9.72 5.16 61.21 8.61 6.08 62.06 9.48 3 0 18.30-999 ?-999 ?-999 ? O2 PEG A 3 mARG^A 396 6.31 59.12 8.88 6.86 59.48 8.13 7.93 58.24 10.45 8.76 59.06 10.03 6.66 57.95 9.68 6.79 56.68 8.82 2 0 17.33-999 ?-999 ?-999 ? O2 PEG A 1 mLEU^A 397 8.08 57.53 11.55 7.35 56.85 11.68 9.52 56.35 13.10 8.65 55.67 13.60 9.17 57.70 12.49 8.77 58.66 13.60 3 0 13.88-999 ?-999 ?-999 ? O2 PEG A 1 mALA^A 398 10.82 56.03 13.11 11.40 56.67 12.61 12.39 55.22 14.84 13.32 55.98 14.53 11.33 54.84 13.82 11.96 53.87 12.83 2 0 10.64-999 ?-999 ?-999 ? O2 PEG A 1 mLEU^A 399 12.26 54.65 16.03 11.44 54.08 16.11 13.81 53.45 17.42 13.09 52.44 17.45 13.21 54.82 17.12 12.49 55.35 18.36 3 0 7.91-999 ?-999 ?-999 ? O2 PEG A 1 mLEU^A 400 15.12 53.41 17.65 15.55 54.31 17.63 16.65 52.33 19.18 17.32 53.37 19.37 15.84 52.16 17.91 16.78 51.85 16.76 3 0 -4.78-999 ?-999 ?-999 ? C3 PEG A 1s mARG^A 401 16.63 51.30 20.02 16.12 50.51 19.68 17.99 50.02 21.62 17.45 48.97 21.31 17.30 51.35 21.33 16.29 51.65 22.43 2 0 3.93-999 ?-999 ?-999 ? C3 PEG A 1 mASP^A 402 19.22 50.09 22.14 19.57 51.03 22.16 19.54 48.79 24.08 20.15 49.42 24.97 19.97 48.94 22.63 21.49 49.20 22.49 2 0 -3.98-999 ?-999 ?-999 ? C4 PEG A 1s mTRP^A 403 18.54 47.96 24.33 18.22 47.43 23.54 18.85 46.98 26.59 18.60 46.96 27.79 17.97 47.83 25.67 16.51 47.34 25.64 3 0 7.76-999 ?-999 ?-999 ? C4 PEG A 1 mHIS^A 404 19.87 46.32 26.04 19.91 46.37 25.04 21.79 46.50 27.59 22.49 46.06 28.51 20.83 45.58 26.86 21.67 44.63 26.01 3 0 8.53-999 ?-999 ?-999 ? C1 PEG A 2 mTHR^A 405 21.87 47.76 27.16 21.29 47.97 26.37 21.89 49.67 28.67 21.09 50.45 28.15 22.75 48.74 27.82 23.58 49.52 26.83 2 0 8.68-999 ?-999 ?-999 ? C4 PEG A 1 mLYS^A 406 22.11 49.62 30.00 22.85 49.01 30.27 21.39 51.88 30.60 22.46 52.41 30.32 21.32 50.41 30.95 21.83 50.21 32.39 2 0 11.54-999 ?-999 ?-999 ? C4 PEG A 1 mASN^A 407 20.21 52.51 30.57 19.45 51.90 30.77 20.47 54.42 28.89 20.57 55.63 28.66 20.04 53.94 30.29 20.70 54.79 31.39 2 0 11.49-999 ?-999 ?-999 ? C4 PEG A 1 mSER^A 408 20.69 53.50 27.96 20.62 52.56 28.29 19.72 54.44 25.97 18.67 53.84 26.09 21.01 53.87 26.58 21.49 52.64 25.80 2 0 7.91-999 ?-999 ?-999 ? C4 PEG A 1 mPRO^A 409 19.78 55.65 25.38 20.68 56.09 25.34 18.13 55.59 23.50 18.95 54.93 22.84 18.53 56.20 24.85 18.88 57.68 24.65 3 0 7.75-999 ?-999 ?-999 ? O2 PEG A 1 mALA^A 410 16.90 55.85 23.11 16.33 56.28 23.82 16.94 56.62 20.80 17.05 57.80 21.16 16.44 55.53 21.76 14.93 55.42 21.71 2 0 6.21-999 ?-999 ?-999 ? O2 PEG A 1 mTYR^A 411 17.31 56.18 19.61 17.27 55.18 19.53 16.74 56.98 17.38 16.21 55.94 17.04 17.73 57.03 18.52 19.10 56.58 18.00 3 0 5.31-999 ?-999 ?-999 ? O2 PEG A 1 mVAL^A 412 16.55 58.12 16.74 16.97 58.92 17.18 16.63 57.54 14.41 17.73 57.99 14.09 15.81 58.19 15.50 15.51 59.65 15.09 3 0 7.86-999 ?-999 ?-999 ? C1 PEG A 1 mILE^A 413 16.08 56.48 13.80 15.22 56.16 14.20 15.95 56.11 11.33 16.46 55.83 10.24 16.70 55.86 12.64 16.96 54.33 12.81 3 0 7.42-999 ?-999 ?-999 ? C1 PEG A 1 mASP^A 414 14.72 56.62 11.43 14.39 56.72 12.36 13.02 58.14 10.64 12.33 58.06 11.65 13.95 57.00 10.24 13.12 55.81 9.70 2 0 11.24-999 ?-999 ?-999 ? C1 PEG A 1 mPHE^A 415 13.00 59.19 9.84 13.74 59.21 9.17 11.74 60.67 8.51 12.61 61.29 7.87 11.99 60.23 9.93 12.44 61.39 10.81 3 0 14.01-999 ?-999 ?-999 ? C1 PEG A 1 mTHR^A 416 10.58 60.28 7.97 9.97 59.82 8.61 8.94 61.31 6.57 7.91 60.83 7.01 10.24 60.51 6.59 10.06 59.16 5.86 2 0 17.28-999 ?-999 ?-999 ? C1 PEG A 1 mARG^A 417 9.01 62.55 6.10 9.92 62.82 5.78 7.04 63.26 4.80 7.57 63.13 3.72 7.85 63.43 6.06 8.33 64.89 6.17 2 0 20.48-999 ?-999 ?-999 ? C1 PEG A 1 mTYR^A 418 5.72 63.27 4.96 5.43 63.36 5.91 4.14 64.48 3.50 3.53 64.59 2.44 4.80 63.16 3.85 3.72 62.14 4.20 3 0 20.11-999 ?-999 ?-999 ? O2 PEG A 3 mASP^A 419 4.22 65.46 4.39 4.71 65.21 5.23 4.43 67.52 3.03 3.87 68.36 2.31 3.64 66.77 4.10 3.45 67.57 5.40 2 0 20.89-999 ?-999 ?-999 ? O2 PEG A 3 mLEU^A 420 5.70 67.20 2.89 6.03 66.58 3.59 6.05 67.17 0.45 5.60 66.03 0.33 6.53 67.70 1.82 8.00 67.28 2.06 3 0 24.43-999 ?-999 ?-999 ? O2 PEG A 3 mGLN^A 421 6.13 67.99 -0.58 6.43 68.92 -0.35 6.69 66.36 -2.32 7.88 66.36 -2.03 5.80 67.54 -1.94 5.95 68.68 -2.98 2 0 25.61-999 ?-999 ?-999 ? O2 PEG A 3 mALA^A 422 6.09 65.35 -2.95 5.10 65.44 -3.02 6.61 64.12 -4.98 5.68 64.70 -5.54 6.82 64.22 -3.47 6.35 62.90 -2.75 2 0 25.76-999 ?-999 ?-999 ? O2 PEG A 3 mHIS^A 423 7.53 63.41 -5.61 8.36 63.17 -5.10 8.01 61.78 -7.38 9.01 61.33 -6.79 7.29 63.05 -6.98 7.61 64.20 -7.92 3 0 27.94-999 ?-999 ?-999 ? O2 PEG A 3 mGLU^A 424 7.39 61.12 -8.35 6.58 61.59 -8.72 8.71 60.02 -10.06 8.68 61.08 -10.71 7.84 59.84 -8.83 6.62 58.96 -9.20 2 0 28.85-999 ?-999 ?-999 ? O2 PEG A 3 mPRO^A 425 9.45 58.97 -10.42 9.45 58.19 -9.78 9.32 59.29 -12.90 8.19 58.83 -12.96 10.20 59.03 -11.70 10.87 57.65 -11.77 3 0 31.68-999 ?-999 ?-999 ? C1 PEG A 1 mALA^A 426 9.86 60.02 -13.88 10.74 60.43 -13.67 9.08 58.82 -15.81 9.79 57.85 -15.46 9.23 60.19 -15.15 10.09 61.12 -16.01 2 0 34.54-999 ?-999 ?-999 ? O2 PEG A 3 mASP^A 427 8.10 58.73 -16.69 7.62 59.60 -16.87 9.05 56.73 -17.84 9.80 57.28 -18.66 7.78 57.44 -17.34 6.88 57.65 -18.55 2 0 35.15-999 ?-999 ?-999 ? O2 PEG A 3 mPRO^A 428 9.29 55.52 -17.37 8.68 55.22 -16.64 9.89 53.90 -19.11 8.77 54.05 -19.60 10.35 54.71 -17.89 10.62 53.76 -16.76 3 0 36.99-999 ?-999 ?-999 ? O2 PEG A 3 mSER^A 429 10.81 53.09 -19.63 11.72 53.21 -19.22 11.50 50.96 -20.47 12.40 51.05 -19.66 10.51 52.12 -20.67 10.63 52.77 -22.06 2 0 38.77-999 ?-999 ?-999 ? O4 PEG A 2 mPRO^A 430 11.30 49.84 -21.19 10.63 49.87 -21.92 13.64 48.85 -20.99 14.40 48.23 -20.25 12.12 48.68 -20.81 11.54 47.55 -21.69 3 0 37.71-999 ?-999 ?-999 ? O4 PEG A 2 mGLU^A 431 14.04 49.71 -21.91 13.29 50.14 -22.41 16.00 51.14 -21.30 17.20 51.44 -21.36 15.46 49.98 -22.13 15.71 50.21 -23.62 2 0 38.08-999 ?-999 ?-999 ? O4 PEG A 2 mLYS^A 432 15.13 51.83 -20.55 14.18 51.57 -20.71 14.69 52.80 -18.33 13.79 53.61 -18.10 15.57 52.87 -19.59 15.56 54.27 -20.20 2 0 36.24-999 ?-999 ?-999 ? O4 PEG A 2 mPRO^A 433 14.95 51.78 -17.55 15.68 51.16 -17.84 14.44 52.72 -15.31 15.49 53.39 -15.32 14.17 51.63 -16.34 14.60 50.27 -15.79 3 0 33.40-999 ?-999 ?-999 ? O4 PEG A 2 mALA^A 434 13.45 52.88 -14.43 12.62 52.39 -14.67 13.42 52.77 -12.04 12.32 52.34 -11.70 13.59 53.71 -13.23 12.54 54.81 -13.22 2 0 31.40-999 ?-999 ?-999 ? O4 PEG A 2 mLYS^A 435 14.54 52.38 -11.42 15.36 52.86 -11.73 14.29 51.89 -8.98 13.86 51.14 -8.12 14.51 51.34 -10.39 15.78 50.50 -10.43 2 0 27.87-999 ?-999 ?-999 ? O4 PEG A 2 mASP^A 436 14.50 53.18 -8.78 14.69 53.69 -9.62 13.25 54.70 -7.29 13.23 55.83 -7.75 14.44 53.78 -7.44 15.75 54.53 -7.12 2 0 25.83-999 ?-999 ?-999 ? C1 PEG A 1 mTRP^A 437 12.22 54.15 -6.65 12.37 53.19 -6.39 10.83 55.23 -4.89 9.74 55.60 -4.44 10.98 54.87 -6.37 9.77 54.03 -6.82 3 0 26.13-999 ?-999 ?-999 ? C1 PEG A 1 mSER^A 438 11.90 55.14 -4.12 12.73 54.87 -4.61 11.46 56.83 -2.37 11.88 57.76 -3.06 11.86 55.41 -2.68 13.22 55.14 -2.02 2 0 22.47-999 ?-999 ?-999 ? C1 PEG A 1 mLEU^A 439 10.71 57.00 -1.29 10.40 56.14 -0.89 11.27 58.56 0.45 11.10 57.94 1.51 10.36 58.31 -0.76 8.88 58.31 -0.40 3 0 21.95-999 ?-999 ?-999 ? C1 PEG A 1 mILE^A 440 12.27 59.43 0.29 12.24 59.91 -0.59 13.52 61.15 1.41 13.60 61.85 0.38 13.29 59.65 1.29 14.60 58.94 0.86 3 0 19.08-999 ?-999 ?-999 ? C1 PEG A 1 mASN^A 441 13.57 61.65 2.64 13.36 61.01 3.38 14.80 63.17 4.06 16.01 63.04 3.90 13.90 63.05 2.83 12.66 63.96 2.81 2 0 18.87-999 ?-999 ?-999 ? C1 PEG A 1 mLYS^A 442 14.27 63.33 5.27 13.29 63.17 5.31 16.13 62.61 6.86 17.35 62.78 6.76 15.14 63.71 6.41 14.29 64.20 7.60 2 0 16.10-999 ?-999 ?-999 ? C1 PEG A 1 mILE^A 443 15.61 61.50 7.36 14.61 61.50 7.39 15.75 59.08 7.35 14.55 58.89 7.56 16.41 60.38 7.84 16.51 60.35 9.40 3 0 12.70-999 ?-999 ?-999 ? C1 PEG A 1 mASN^A 444 16.55 58.20 6.74 17.50 58.49 6.67 16.78 55.75 6.85 18.01 55.77 6.93 16.03 56.93 6.23 16.10 56.88 4.71 2 0 12.92-999 ?-999 ?-999 ? C1 PEG A 1 mGLN^A 445 16.03 54.71 7.24 15.07 54.79 6.97 17.71 52.83 7.32 18.52 52.23 8.01 16.57 53.57 7.99 15.46 52.59 8.33 2 0 10.83-999 ?-999 ?-999 ? C1 PEG A 1 mLYS^A 446 17.78 52.84 5.99 17.08 53.38 5.52 20.21 52.71 5.56 21.24 52.05 5.36 18.83 52.11 5.30 18.55 52.01 3.80 2 0 12.52-999 ?-999 ?-999 ? C1 PEG A 1 mALA^A 447 20.24 53.96 6.01 19.35 54.43 5.98 22.58 54.67 5.44 23.77 54.47 5.73 21.49 54.58 6.51 22.02 53.83 7.75 2 0 10.69-999 ?-999 ?-999 ? C1 PEG A 1 mLEU^A 448 22.16 54.97 4.22 21.18 55.16 4.15 23.70 56.39 2.87 24.69 56.48 2.17 23.09 55.01 3.10 22.45 54.50 1.82 3 0 14.12-999 ?-999 ?-999 ? C1 PEG A 1 mARG^A 449 23.11 57.42 3.47 22.29 57.17 3.99 24.20 59.29 4.70 23.78 58.86 5.77 23.62 58.80 3.37 22.47 59.74 2.97 2 0 14.63-999 ?-999 ?-999 ? C1 PEG A 1 mPRO^A 450 25.16 60.23 4.67 25.48 60.52 3.77 24.56 61.32 6.89 24.63 61.15 8.10 25.66 60.75 5.95 26.68 61.83 5.53 3 0 13.16-999 ?-999 ?-999 ? O1 PEG A 1 mGLN^A 451 23.52 61.92 6.30 23.53 61.90 5.30 21.57 61.50 7.78 20.74 61.85 8.63 22.47 62.54 7.10 21.58 63.43 6.24 2 0 13.02-999 ?-999 ?-999 ? O1 PEG A 1 mASP^A 452 21.74 60.24 7.40 22.42 60.10 6.68 21.55 58.63 9.31 21.00 57.71 9.90 20.96 59.15 8.00 20.82 58.02 7.00 2 0 10.55-999 ?-999 ?-999 ? C1 PEG A 1 mLYS^A 453 22.65 59.21 9.79 23.03 59.93 9.22 22.14 58.87 12.16 21.47 59.90 12.32 23.22 58.79 11.07 24.40 59.70 11.44 2 0 7.59-999 ?-999 ?-999 ? O1 PEG A 1 mPRO^A 454 21.96 57.79 12.92 22.52 56.99 12.71 21.28 58.96 14.98 22.44 59.13 15.39 20.96 57.85 13.98 21.04 56.48 14.62 3 0 5.11-999 ?-999 ?-999 ? C1 PEG A 1 mVAL^A 455 20.24 59.70 15.39 19.36 59.40 15.01 19.28 60.83 17.33 18.18 60.37 17.06 20.40 60.83 16.31 20.36 62.18 15.60 3 0 6.98-999 ?-999 ?-999 ? O1 PEG A 1 mLEU^A 456 19.55 61.42 18.50 20.50 61.69 18.63 17.42 62.54 18.90 17.67 63.44 18.08 18.50 61.64 19.48 19.06 62.29 20.75 3 0 8.76-999 ?-999 ?-999 ? C1 PEG A 1 mILE^A 457 16.21 62.32 19.36 16.15 61.61 20.07 15.24 64.57 19.10 14.79 65.41 18.31 15.08 63.06 18.87 13.78 62.46 19.48 3 0 11.64-999 ?-999 ?-999 ? C1 PEG A 1 mASP^A 458 15.92 64.94 20.19 16.27 64.20 20.75 17.23 67.01 19.62 17.48 68.19 19.74 16.12 66.36 20.47 16.31 66.54 21.98 2 0 14.12-999 ?-999 ?-999 ? C1 PEG A 1 mLYS^A 459 17.83 66.23 18.71 17.60 65.26 18.78 18.05 67.08 16.37 18.66 67.69 15.50 18.74 66.75 17.70 19.84 65.71 17.41 2 0 12.96-999 ?-999 ?-999 ? O1 PEG A 1 mLEU^A 460 16.80 66.67 16.21 16.43 66.11 16.94 15.78 68.55 15.00 15.72 69.20 16.04 16.05 67.05 15.02 14.72 66.30 14.93 3 0 14.54-999 ?-999 ?-999 ? C1 PEG A 1 mGLU^A 461 15.61 69.09 13.81 15.76 68.45 13.05 13.91 70.80 14.34 13.04 69.95 14.44 15.24 70.50 13.65 15.15 70.86 12.16 2 0 18.19-999 ?-999 ?-999 ? C1 PEG A 1 mLYS^A 462 13.74 72.04 14.78 14.45 72.68 14.50 11.24 72.04 14.95 10.29 71.59 15.62 12.58 72.41 15.61 12.62 73.92 15.93 2 0 20.79-999 ?-999 ?-999 ? C1 PEG A 1 mGLU^A 463 11.20 72.23 13.64 12.08 72.49 13.25 9.61 70.60 12.83 8.42 70.25 12.77 9.98 72.07 12.86 10.17 72.55 11.41 2 0 22.21-999 ?-999 ?-999 ? C1 PEG A 1 mASP^A 464 10.64 69.75 12.81 11.53 70.20 12.81 9.99 67.85 14.15 9.06 67.07 14.26 10.46 68.29 12.79 11.75 67.61 12.36 2 0 19.00-999 ?-999 ?-999 ? C1 PEG A 1 mGLN^A 465 10.61 68.37 15.21 11.44 68.90 15.01 8.63 68.61 16.67 7.84 67.96 17.39 10.09 68.17 16.55 10.93 68.93 17.59 2 0 18.64-999 ?-999 ?-999 ? C1 PEG A 1 mASP^A 466 8.29 69.75 16.08 9.02 70.17 15.55 5.90 69.36 15.62 4.85 69.10 16.22 6.94 70.29 16.25 6.80 71.68 15.61 2 0 22.35-999 ?-999 ?-999 ? C1 PEG A 1 mLEU^A 467 6.24 68.86 14.43 7.11 69.22 14.09 5.25 66.59 14.52 4.14 66.09 14.70 5.40 67.87 13.71 5.96 67.57 12.32 3 0 21.43-999 ?-999 ?-999 ? C1 PEG A 3 mILE^A 468 6.36 66.08 15.06 7.21 66.53 14.80 5.40 65.21 17.18 4.56 64.39 17.53 6.28 64.95 15.96 7.70 64.45 16.37 3 0 19.11-999 ?-999 ?-999 ? O2 PEG A 1 mARG^A 469 5.61 66.37 17.83 6.31 66.94 17.40 3.36 66.79 18.84 2.59 66.41 19.73 4.88 66.76 19.05 5.38 68.15 19.50 2 0 21.22-999 ?-999 ?-999 ? O4 PEG A 3 mLYS^A 470 2.96 67.25 17.66 3.73 67.56 17.10 0.86 65.96 17.32 -0.32 65.89 17.65 1.56 67.30 17.21 1.51 67.77 15.75 2 0 18.49-999 ?-999 ?-999 ? C1 PEG A 3 mTYR^A 471 1.59 64.89 17.00 2.53 65.08 16.70 1.42 62.81 18.37 0.58 62.10 18.94 1.04 63.55 17.10 1.46 62.73 15.87 3 0 15.96-999 ?-999 ?-999 ? O4 PEG A 3 mTYR^A 472 2.69 62.89 18.78 3.23 63.56 18.28 4.06 62.97 20.83 5.29 62.87 20.92 3.24 62.07 19.87 4.13 60.92 19.35 3 0 17.44-999 ?-999 ?-999 ? O4 PEG A 3 mPRO^A 473 3.36 63.86 21.56 2.37 63.82 21.44 4.91 64.09 23.51 5.95 64.62 23.93 4.06 64.80 22.45 2.91 65.61 23.08 3 0 20.39-999 ?-999 ?-999 ? O4 PEG A 3 mGLU^A 474 4.49 62.89 23.92 3.64 62.59 23.49 6.66 61.72 24.50 7.49 61.41 25.35 5.22 62.10 24.91 4.42 60.84 25.27 2 0 19.31-999 ?-999 ?-999 ? O2 PEG A 1 mLEU^A 475 6.94 61.71 23.20 6.17 61.93 22.60 9.29 62.52 22.91 10.50 62.31 22.77 8.28 61.39 22.71 8.22 61.04 21.21 3 0 15.83-999 ?-999 ?-999 ? O2 PEG A 1 mLEU^A 476 8.80 63.73 23.17 7.80 63.76 23.25 9.69 65.32 24.81 9.68 66.51 25.13 9.67 64.89 23.33 9.20 66.04 22.42 3 0 17.24-999 ?-999 ?-999 ? O2 PEG A 1