HEADER PROTEIN BINDING 12-OCT-09 3K7C COMPND PUTATIVE NTF2-LIKE TRANSPEPTIDASE; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; SOURCE 3 ORGANISM_TAXID: 197; SOURCE 4 GENE: CJ0202C; 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 28 8 HET MSE A 63 8 HET MSE B 28 8 HET MSE B 63 8 HET MSE C 28 8 HET MSE C 63 8 HET MSE D 28 8 HET MSE D 63 8 HET CL A 114 1 HET PEG A 115 7 HET PEG A 116 7 HET PGE A 117 9 HET PEG B 114 7 HET PEG B 115 5 HET PEG B 116 7 HET PGE B 117 8 HET PGE B 118 10 HET PGE B 119 10 HET PEG C 114 5 HET PEG C 115 6 HET PEG C 116 7 HET PEG C 117 6 HET PEG C 118 5 HET PEG C 119 7 HET PEG C 120 7 HET PEG D 114 7 HET PGE D 115 10 HET PGE D 116 10 SITE 1 AC1 3 LYS A 59 ARG A 62 LYS B 59 SITE 1 AC2 4 ASP A 18 SER A 26 SER A 29 HOH A 120 SITE 1 AC3 3 ASN A 91 ASP A 92 LYS D 61 SITE 1 AC4 10 THR A 16 LEU A 19 TYR A 20 VAL A 85 SITE 1 AC5 3 ASN B 14 ASP B 68 HOH B 135 SITE 1 AC6 7 SER A 34 LYS A 37 LYS A 42 ALA B 36 SITE 1 AC7 4 LEU A 111 ASP B 105 ARG B 106 HOH B 140 SITE 1 AC8 9 THR B 16 LEU B 19 TYR B 20 VAL B 85 SITE 1 AC9 4 ASP B 39 THR B 43 SER B 46 HOH B 124 SITE 1 BC1 6 THR B 75 ASN B 77 SER B 80 HOH B 133 SITE 1 BC2 1 SER C 26 SITE 1 BC3 2 ARG C 62 PGE D 115 SITE 1 BC4 10 THR C 16 LEU C 19 TYR C 20 VAL C 85 SITE 1 BC5 4 PHE C 100 VAL C 110 LEU C 111 PEG C 116 SITE 1 BC6 1 PEG C 119 SITE 1 BC7 3 LYS B 82 THR C 75 PEG C 118 SITE 1 BC8 4 THR B 50 ALA B 54 LYS C 25 ASP C 68 SITE 1 BC9 3 SER D 80 ALA D 81 LEU D 111 SITE 1 CC1 9 ASN C 93 PEG C 115 THR D 16 TYR D 20 SITE 1 CC2 3 ASN A 14 LYS A 67 VAL D 66 mSER.A 6 55.00 14.55 -21.55 54.02 14.63 -21.69 57.07 15.54 -20.40 58.11 15.29 -19.76 56.49 14.44 -21.34 57.23 14.40 -22.68 2 0 12.14-999 ?-999 ?-999 ? C2 PEG A 115 mASN~A 7 56.44 16.72 -20.39 55.91 16.90 -21.22 55.24 17.48 -18.46 54.19 17.14 -19.03 56.52 17.67 -19.28 56.61 19.11 -19.77 2 0 14.43-999 ?-999 ?-999 ? C2 PEG A 115 mPRO~A 8 55.30 17.69 -17.13 56.17 18.01 -16.76 52.94 18.42 -16.52 51.80 18.00 -16.39 54.10 17.44 -16.32 54.61 17.47 -14.88 3 0 12.95-999 ?-999 ?-999 ? C2 PGE A 117 mGLU~A 9 53.22 19.68 -16.88 54.19 19.87 -16.96 51.28 20.22 -18.30 50.08 20.19 -18.18 52.15 20.67 -17.12 52.71 22.10 -17.41 2 0 11.57-999 ?-999 ?-999 ? C2 PGE A 117 mASP~A 10 51.91 19.79 -19.40 52.90 19.85 -19.33 50.49 17.95 -20.33 49.38 17.73 -20.84 51.18 19.28 -20.58 52.09 19.12 -21.80 2 0 11.73-999 ?-999 ?-999 ? C2 PEG A 115 mLEU~A 11 51.11 17.07 -19.56 52.04 17.34 -19.30 49.19 16.06 -18.25 48.21 15.35 -18.36 50.44 15.81 -19.14 51.40 14.89 -18.40 3 0 9.61-999 ?-999 ?-999 ? C2 PEG A 115 mALA~A 12 49.25 17.07 -17.38 50.14 17.53 -17.38 46.99 17.96 -17.35 45.84 17.53 -17.17 48.13 17.47 -16.51 48.56 18.54 -15.52 2 0 7.45-999 ?-999 ?-999 ? C2 PGE A 117 mLYS~A 13 47.31 18.80 -18.33 48.28 19.02 -18.38 45.64 18.30 -20.19 44.42 18.32 -20.40 46.28 19.34 -19.24 46.84 20.53 -20.03 2 0 7.87-999 ?-999 ?-999 ? C2 PGE A 117 mASN~A 14 46.44 17.39 -20.74 47.40 17.49 -20.50 45.05 15.34 -20.85 43.97 14.99 -21.33 45.90 16.34 -21.61 47.00 15.57 -22.36 2 0 -7.40-999 ?-999 ?-999 ? C2 PEG A 115s mPHE~A 15 45.55 14.89 -19.70 46.51 15.13 -19.56 43.37 14.72 -18.49 42.37 14.07 -18.56 44.75 14.09 -18.74 45.49 14.00 -17.40 3 0 7.16-999 ?-999 ?-999 ? O1 PGE A 117 mTHR~A 16 43.35 16.01 -18.20 44.26 16.43 -18.20 41.23 16.76 -19.18 40.05 16.40 -19.10 42.12 16.72 -17.92 42.41 18.08 -17.33 2 0 -5.11-999 ?-999 ?-999 ? O1 PGE A 117s mLYS~A 17 41.81 17.12 -20.34 42.76 17.43 -20.26 40.42 15.69 -21.76 39.22 15.61 -22.01 41.06 17.04 -21.60 41.93 17.36 -22.82 2 0 8.48-999 ?-999 ?-999 ? O1 PEG A 115 mASP~A 18 41.18 14.61 -21.56 42.13 14.81 -21.31 39.62 12.90 -20.64 38.64 12.22 -20.97 40.64 13.26 -21.70 41.74 12.20 -21.78 2 0 -6.50-999 ?-999 ?-999 ? O1 PEG A 115s mLEU~A 19 39.81 13.38 -19.42 40.65 13.89 -19.30 37.40 13.65 -18.70 36.45 13.01 -18.32 38.83 13.15 -18.35 39.33 13.78 -17.05 3 0 -6.44-999 ?-999 ?-999 ? O1 PGE A 117s mTYR~A 20 37.29 14.76 -19.44 38.17 15.17 -19.65 35.58 14.82 -21.32 34.55 15.21 -21.81 35.99 15.31 -19.90 35.99 16.87 -19.75 3 0 -8.53-999 ?-999 ?-999 ? O1 PGE A 117s mSER.A 21 36.34 13.90 -21.91 37.07 13.56 -21.31 35.34 12.12 -23.45 35.08 11.68 -24.58 36.16 13.41 -23.30 37.53 13.10 -23.91 2 0 9.09-999 ?-999 ?-999 ? O1 PEG A 115 mGLY.A 22 34.99 11.48 -22.33 35.29 11.95 -21.50 34.99 8.94 -22.67 34.37 7.89 -22.87 34.24 10.21 -22.33-999.99-999.99-999.99 1 0 10.92-999 ?-999 ?-999 ? O1 PEG A 115 mASP~A 23 36.31 9.00 -22.74 36.70 9.88 -22.46 37.95 7.34 -22.03 39.00 7.92 -21.68 37.09 7.88 -23.18 37.90 8.31 -24.37 2 0 8.53-999 ?-999 ?-999 ? O1 PEG A 115 mTHR~A 24 37.49 6.22 -21.48 36.73 5.79 -21.99 39.43 5.07 -20.47 40.27 5.26 -19.63 38.04 5.65 -20.26 37.13 4.56 -19.67 2 0 8.87-999 ?-999 ?-999 ? O4 PEG A 115 mLYS~A 25 39.66 4.40 -21.58 38.85 4.31 -22.17 42.05 4.90 -22.01 43.19 4.68 -21.59 40.98 3.84 -21.90 40.93 3.05 -23.20 2 0 5.77-999 ?-999 ?-999 ? O4 PEG A 115 mSER~A 26 41.69 6.07 -22.53 40.75 6.13 -22.86 43.04 7.65 -21.22 44.22 7.73 -20.90 42.66 7.16 -22.58 42.15 8.31 -23.41 2 0 -3.78-999 ?-999 ?-999 ? C3 PEG A 115s mVAL~A 27 42.02 7.91 -20.41 41.12 7.79 -20.82 43.09 7.34 -18.28 44.10 7.71 -17.67 42.22 8.35 -19.04 40.89 8.56 -18.35 3 0 6.82-999 ?-999 ?-999 ? C3 PEG A 115 mMETA 28 42.72 6.07 -18.35 41.90 5.91 -18.89 44.97 4.95 -18.05 45.79 4.73 -17.17 43.48 4.99 -17.69 42.85 3.61 -17.99 2 0 7.92-999 ?-999 ?-999 ? C3 PEG A 115 mSER~A 29 45.32 5.19 -19.31 44.56 5.41 -19.92 47.67 6.09 -18.95 48.85 5.79 -18.86 46.72 5.13 -19.71 46.86 5.36 -21.21 2 0 -5.80-999 ?-999 ?-999 ? C3 PEG A 115s mTYR~A 30 47.14 7.20 -18.41 46.17 7.30 -18.63 48.15 7.80 -16.15 49.07 8.37 -15.54 47.88 8.20 -17.60 47.11 9.53 -17.51 3 0 7.64-999 ?-999 ?-999 ? O2 PEG A 115 mILE.A 31 47.40 6.84 -15.62 46.88 6.32 -16.30 48.37 5.53 -13.70 48.61 4.51 -14.32 47.33 6.57 -14.18 45.87 6.17 -13.77 3 0 10.89-999 ?-999 ?-999 ? C3 PEG A 115 mASP.A 32 49.00 5.83 -12.58 48.79 6.74 -12.22 49.11 3.96 -11.07 48.60 4.38 -10.05 49.93 4.90 -11.95 50.91 5.71 -11.10 2 0 13.88-999 ?-999 ?-999 ? C3 PEG A 115 mLEU.A 33 49.03 2.69 -11.44 49.49 2.49 -12.31 49.21 0.90 -9.62 48.86 -0.20 -9.26 48.33 1.68 -10.63 47.57 0.73 -11.55 3 0 15.63-999 ?-999 ?-999 ? C3 PEG A 115 mSER.A 34 50.29 1.49 -9.13 50.46 2.41 -9.49 50.54 0.67 -6.73 50.86 -0.28 -6.03 51.16 0.82 -8.13 52.50 1.57 -8.00 2 0 -18.82-999 ?-999 ?-999 ? C4 PEG A 115s mGLU.A 35 49.71 1.62 -6.29 49.64 2.40 -6.91 48.01 0.26 -5.01 47.89 -0.48 -4.02 48.99 1.48 -4.99 48.21 2.77 -4.63 2 0 18.46-999 ?-999 ?-999 ? O1 PGE A 117 mALA.A 36 47.35 0.06 -6.14 47.57 0.72 -6.87 47.17 -2.30 -6.49 47.44 -2.67 -7.62 46.40 -1.01 -6.31 45.49 -0.74 -7.54 2 0 19.11-999 ?-999 ?-999 ? O1 PGE A 117 mLYS.A 37 47.47 -2.97 -5.36 47.05 -2.57 -4.54 47.56 -5.50 -5.35 48.03 -6.52 -4.84 48.33 -4.16 -5.30 49.23 -4.11 -4.05 2 0 -22.77-999 ?-999 ?-999 ? C4 PEG A 115s mSER~A 38 46.39 -5.51 -5.95 46.02 -4.60 -6.15 44.91 -6.52 -7.56 44.63 -5.36 -7.86 45.71 -6.78 -6.30 44.78 -7.27 -5.20 2 0 22.93-999 ?-999 ?-999 ? O4 PEG A 115 mASP~A 39 44.58 -7.59 -8.28 44.94 -8.45 -7.93 42.41 -6.86 -9.15 41.98 -5.95 -9.83 43.77 -7.48 -9.50 43.55 -8.85 -10.15 2 0 20.74-999 ?-999 ?-999 ? O4 PEG A 115 mGLU~A 40 41.81 -7.29 -8.04 42.31 -8.02 -7.57 40.61 -5.24 -7.23 39.67 -4.48 -7.51 40.52 -6.75 -7.57 39.99 -7.57 -6.38 2 0 22.29-999 ?-999 ?-999 ? O4 PEG A 115 mGLU~A 41 41.73 -4.79 -6.66 42.37 -5.50 -6.38 42.09 -2.61 -7.79 41.46 -1.53 -7.96 41.96 -3.36 -6.47 43.19 -3.09 -5.62 2 0 20.49-999 ?-999 ?-999 ? O1 PGE A 117 mLYS~A 42 42.88 -3.14 -8.71 43.40 -3.94 -8.40 41.57 -2.45 -10.71 41.23 -1.39 -11.24 42.95 -2.57 -10.06 43.87 -3.37 -10.99 2 0 -17.69-999 ?-999 ?-999 ? O4 PEG A 115s mTHR~A 43 40.76 -3.51 -10.62 41.16 -4.31 -10.18 38.55 -2.36 -10.48 37.79 -1.66 -11.16 39.42 -3.44 -11.15 38.74 -4.77 -11.02 2 0 17.93-999 ?-999 ?-999 ? O4 PEG A 115 mPHE~A 44 38.66 -2.25 -9.16 39.29 -2.91 -8.73 38.29 0.11 -8.90 37.35 0.90 -9.16 37.96 -1.30 -8.39 38.26 -1.45 -6.89 3 0 18.18-999 ?-999 ?-999 ? O1 PGE A 117 mVAL~A 45 39.59 0.38 -9.10 40.21 -0.37 -8.87 39.54 1.89 -11.01 39.02 2.96 -11.29 40.05 1.65 -9.61 41.60 1.77 -9.62 3 0 14.81-999 ?-999 ?-999 ? O1 PGE A 117 mSER~A 46 39.63 0.88 -11.85 40.06 0.07 -11.47 37.60 1.28 -13.22 37.14 2.16 -13.93 39.12 1.00 -13.21 39.44 -0.25 -14.00 2 0 14.52-999 ?-999 ?-999 ? O4 PEG A 115 mASP~A 47 36.84 0.60 -12.37 37.33 -0.05 -11.80 35.04 2.24 -11.90 34.10 2.82 -12.45 35.40 0.82 -12.31 34.71 -0.17 -11.39 2 0 16.21-999 ?-999 ?-999 ? O1 PGE A 117 mLYS~A 48 35.79 2.80 -10.94 36.47 2.17 -10.55 36.01 5.21 -11.58 35.33 6.26 -11.72 35.63 4.19 -10.51 36.44 4.49 -9.23 2 0 13.22-999 ?-999 ?-999 ? O1 PGE A 117 mILE~A 49 37.09 4.94 -12.31 37.59 4.13 -12.01 36.41 5.68 -14.54 35.93 6.70 -15.00 37.48 5.79 -13.43 38.90 5.47 -13.95 3 0 10.83-999 ?-999 ?-999 ? O1 PGE A 117 mTHR~A 50 35.99 4.49 -14.90 36.52 3.73 -14.51 33.64 5.26 -15.45 33.08 5.93 -16.33 34.83 4.35 -15.83 34.39 2.85 -15.96 2 0 13.49-999 ?-999 ?-999 ? O1 PGE A 117 mGLN~A 51 33.33 5.33 -14.15 33.95 4.81 -13.56 32.47 7.57 -13.66 31.61 8.33 -14.06 32.21 6.08 -13.63 31.94 5.65 -12.19 2 0 13.26-999 ?-999 ?-999 ? O1 PGE A 117 mVAL~A 52 33.65 7.98 -13.19 34.21 7.25 -12.80 34.07 9.88 -14.70 33.51 10.93 -14.98 34.07 9.37 -13.26 35.44 9.56 -12.58 3 0 9.58-999 ?-999 ?-999 ? O1 PGE A 117 mVAL~A 53 34.65 9.11 -15.61 35.08 8.29 -15.25 33.17 9.66 -17.57 32.88 10.68 -18.18 34.61 9.48 -17.02 35.45 8.56 -17.86 3 0 9.97-999 ?-999 ?-999 ? O1 PGE A 117 mALA~A 54 32.26 8.69 -17.31 32.61 7.89 -16.82 30.25 10.16 -17.16 29.61 10.91 -17.88 30.87 8.84 -17.72 30.05 7.62 -17.30 2 0 13.25-999 ?-999 ?-999 ? O1 PGE A 117 mGLU~A 55 30.51 10.44 -15.88 31.15 9.81 -15.44 30.49 12.90 -15.70 29.75 13.84 -15.88 29.93 11.57 -15.19 30.20 11.47 -13.69 2 0 9.81-999 ?-999 ?-999 ? CL CL A 114 mASN~A 56 31.79 12.97 -15.92 32.29 12.14 -15.71 31.94 14.48 -17.87 31.72 15.64 -18.21 32.39 14.20 -16.42 33.92 14.14 -16.32 2 0 8.67-999 ?-999 ?-999 ? C6 PGE A 117 mALA~A 57 31.78 13.43 -18.67 32.03 12.55 -18.27 29.83 14.13 -20.03 29.55 15.09 -20.76 31.26 13.58 -20.05 31.32 12.30 -20.80 2 0 11.57-999 ?-999 ?-999 ? CL CL A 114 mALA~A 58 28.95 13.60 -19.16 29.31 12.86 -18.60 27.56 15.60 -18.62 26.78 16.40 -19.12 27.58 14.12 -19.07 26.69 13.23 -18.13 2 0 9.85-999 ?-999 ?-999 ? CL CL A 114 mLYS~A 59 28.40 15.91 -17.67 28.95 15.13 -17.35 29.10 18.25 -18.14 28.63 19.41 -18.18 28.54 17.23 -17.13 29.41 17.15 -15.90 2 0 -6.59-999 ?-999 ?-999 ? CL CL A 114s mALA~A 60 30.13 17.87 -18.88 30.49 16.96 -18.67 29.56 19.09 -20.92 29.37 20.25 -21.26 30.67 18.76 -19.92 31.86 18.18 -20.63 2 0 9.22-999 ?-999 ?-999 ? CL CL A 114 mLYS~A 61 28.80 18.08 -21.33 29.08 17.19 -20.98 26.66 19.31 -21.65 26.31 20.30 -22.34 27.68 18.29 -22.23 27.04 16.95 -22.57 2 0 10.91-999 ?-999 ?-999 ? O4 PEG A 116 mARG~A 62 26.24 19.11 -20.39 26.61 18.28 -19.98 25.83 21.45 -19.71 25.08 22.43 -19.80 25.31 20.02 -19.67 25.15 19.65 -18.17 2 0 -8.58-999 ?-999 ?-999 ? CL CL A 114s mMETA 63 27.15 21.59 -19.60 27.67 20.74 -19.60 28.23 23.52 -20.79 28.93 24.54 -20.77 27.75 22.93 -19.50 28.83 22.87 -18.43 2 0 6.84-999 ?-999 ?-999 ? O4 PEG A 116 mGLY~A 64 27.82 22.91 -21.92 27.28 22.09 -21.76 29.47 23.00 -23.79 29.89 23.56 -24.81 28.13 23.39 -23.25-999.99-999.99-999.99 1 0 6.56-999 ?-999 ?-999 ? O4 PEG A 116 mGLY~A 65 30.15 22.04 -23.13 29.67 21.67 -22.34 32.60 22.41 -22.95 32.39 23.54 -22.53 31.48 21.59 -23.52-999.99-999.99-999.99 1 0 9.99-999 ?-999 ?-999 ? O4 PEG A 116 mVAL^A 66 33.80 21.85 -22.95 33.83 20.95 -23.38 35.40 23.61 -23.34 35.55 23.34 -24.55 34.95 22.51 -22.36 36.14 21.48 -22.11 3 0 10.52-999 ?-999 ?-999 ? C4 PGE A 117 mLYS^A 67 35.63 24.82 -22.80 35.43 24.85 -21.82 37.64 25.98 -23.58 38.25 26.13 -24.66 36.12 25.99 -23.55 35.63 27.28 -22.89 2 0 -10.07-999 ?-999 ?-999 ? O1 PEG A 116s mASP^A 68 38.26 25.81 -22.42 37.65 25.63 -21.65 40.13 25.19 -21.04 39.29 24.98 -20.12 39.70 25.89 -22.32 40.12 27.38 -22.30 2 0 10.94-999 ?-999 ?-999 ? C3 PGE A 117 mILE^A 69 41.41 24.80 -21.01 41.91 25.00 -21.85 43.33 24.90 -19.57 44.12 25.16 -20.48 42.04 24.16 -19.86 42.37 22.69 -20.11 3 0 8.19-999 ?-999 ?-999 ? C3 PGE A 117 mGLN^A 70 43.55 25.23 -18.32 42.94 24.80 -17.66 45.16 25.75 -16.63 44.47 25.08 -15.88 44.61 26.16 -17.95 44.07 27.59 -17.82 2 0 9.04-999 ?-999 ?-999 ? C3 PGE A 117 mILE^A 71 46.38 26.20 -16.35 46.79 26.80 -17.04 47.12 27.06 -14.28 47.56 28.07 -14.74 47.05 25.86 -15.15 48.45 25.33 -15.41 3 0 9.31-999 ?-999 ?-999 ? C3 PGE A 117 mGLU^A 72 46.72 26.92 -13.02 46.55 25.98 -12.75 47.66 28.21 -11.07 48.06 29.32 -10.75 46.57 28.06 -12.12 45.18 27.95 -11.42 2 0 10.32-999 ?-999 ?-999 ? C3 PGE A 117 mGLU^A 73 48.02 27.09 -10.48 47.47 26.30 -10.76 49.88 25.73 -9.85 49.30 24.75 -10.36 49.11 27.01 -9.52 48.59 26.96 -8.08 2 0 11.92-999 ?-999 ?-999 ? C3 PGE A 117 mLYS^A 74 51.17 25.75 -9.57 51.51 26.61 -9.19 53.16 24.51 -8.87 53.63 25.50 -8.40 52.00 24.58 -9.83 52.45 24.50 -11.31 2 0 12.56-999 ?-999 ?-999 ? C2 PGE A 117 mTHR^A 75 53.55 23.29 -8.55 52.98 22.57 -8.94 55.31 21.81 -8.41 54.73 20.75 -8.40 54.68 23.00 -7.73 54.22 22.63 -6.31 2 0 14.87-999 ?-999 ?-999 ? C2 PGE A 117 mILE^A 76 56.50 21.99 -9.00 56.94 22.87 -8.81 58.58 20.83 -9.49 59.31 21.82 -9.42 57.11 20.97 -9.84 56.99 21.33 -11.35 3 0 16.05-999 ?-999 ?-999 ? C2 PGE A 117 mASN~A 77 59.01 19.60 -9.27 58.29 18.93 -9.12 60.76 18.15 -10.18 59.87 17.73 -10.89 60.45 19.30 -9.24 60.97 19.12 -7.80 2 0 19.14-999 ?-999 ?-999 ? C1 PGE A 117 mLYS~A 78 62.00 17.66 -10.22 62.60 18.00 -9.49 61.56 15.44 -11.34 61.43 14.90 -12.43 62.40 16.69 -11.27 63.89 16.31 -11.22 2 0 20.73-999 ?-999 ?-999 ? C1 PGE A 117 mASP~A 79 60.98 14.99 -10.20 61.16 15.54 -9.39 58.77 13.80 -9.55 58.14 12.75 -9.41 60.15 13.75 -10.21 60.95 12.56 -9.70 2 0 18.84-999 ?-999 ?-999 ? C1 PGE A 117 mSER^A 80 58.29 14.99 -9.16 58.92 15.76 -9.26 56.35 16.50 -8.90 57.08 17.47 -9.11 56.94 15.11 -8.65 56.87 14.73 -7.16 2 0 15.77-999 ?-999 ?-999 ? C1 PGE A 117 mALA^A 81 55.01 16.56 -8.89 54.57 15.74 -8.53 52.92 17.74 -8.72 52.25 16.72 -8.63 54.27 17.70 -9.37 54.09 17.63 -10.90 2 0 12.92-999 ?-999 ?-999 ? C1 PGE A 117 mLYS^A 82 52.49 18.93 -8.29 53.21 19.62 -8.28 50.68 20.37 -8.71 51.36 21.42 -8.66 51.10 19.18 -7.89 51.01 19.50 -6.38 2 0 10.61-999 ?-999 ?-999 ? C1 PGE A 117 mILE^A 83 49.61 20.20 -9.49 49.09 19.37 -9.30 47.75 21.42 -10.40 46.96 20.49 -10.52 49.24 21.15 -10.51 49.57 20.59 -11.89 3 0 8.53-999 ?-999 ?-999 ? C2 PGE A 117 mARG^A 84 47.35 22.65 -10.10 48.09 23.30 -9.91 45.52 23.26 -11.49 45.97 24.26 -12.04 45.91 22.97 -10.06 45.62 24.18 -9.24 2 0 7.01-999 ?-999 ?-999 ? C2 PGE A 117 mVAL^A 85 44.71 22.38 -12.09 44.48 21.60 -11.51 42.81 23.22 -13.44 41.92 22.74 -12.74 44.21 22.55 -13.48 44.10 21.17 -14.23 3 0 -4.85-999 ?-999 ?-999 ? C3 PGE A 117s mLEU^A 86 42.67 24.36 -14.13 43.53 24.70 -14.51 40.70 24.64 -15.61 41.31 24.88 -16.67 41.36 25.04 -14.30 41.57 26.55 -14.36 3 0 5.25-999 ?-999 ?-999 ? C3 PGE A 117 mVAL^A 87 39.49 24.05 -15.55 39.20 23.81 -14.62 37.65 24.91 -16.84 36.93 25.19 -15.87 38.68 23.78 -16.73 37.92 22.45 -16.58 3 0 5.23-999 ?-999 ?-999 ? C4 PGE A 117 mLEU^A 88 37.58 25.55 -18.00 38.27 25.24 -18.65 35.62 26.00 -19.26 36.05 25.43 -20.28 36.61 26.60 -18.30 37.27 27.83 -18.97 3 0 8.54-999 ?-999 ?-999 ? C4 PGE A 117 mPHE^A 89 34.32 26.10 -18.94 34.15 26.58 -18.08 32.59 26.65 -20.60 32.66 27.84 -20.22 33.24 25.55 -19.77 32.18 24.91 -18.90 3 0 9.12-999 ?-999 ?-999 ? O4 PEG A 116 mASN~A 90 31.97 26.25 -21.72 31.96 25.27 -21.88 30.12 27.92 -22.08 29.73 28.94 -22.63 31.35 27.21 -22.63 31.01 26.57 -24.00 2 0 6.35-999 ?-999 ?-999 ? O1 PEG A 116 mASN~A 91 29.53 27.43 -20.98 29.82 26.52 -20.71 29.09 29.31 -19.33 28.33 29.85 -18.55 28.53 28.22 -20.28 27.53 27.30 -19.53 2 0 -3.88-999 ?-999 ?-999 ? O4 PEG A 116s mASP~A 92 30.40 29.58 -19.36 30.87 29.01 -20.03 31.33 30.24 -17.08 31.78 31.07 -16.32 31.08 30.61 -18.53 30.38 32.01 -18.60 2 0 -5.54-999 ?-999 ?-999 ? O2 PEG A 116s mASN~A 93 31.05 29.00 -16.70 30.56 28.46 -17.38 32.81 27.85 -15.51 33.12 27.26 -16.55 31.44 28.50 -15.39 30.46 27.46 -14.91 2 0 5.57-999 ?-999 ?-999 ? C5 PGE B 117 mASN^A 94 33.61 27.96 -14.47 33.23 28.53 -13.74 35.02 26.43 -13.15 34.35 26.71 -12.13 34.92 27.30 -14.39 36.06 28.32 -14.34 2 0 6.60-999 ?-999 ?-999 ? C5 PGE B 117 mGLN^A 95 35.90 25.42 -13.23 36.39 25.37 -14.09 37.59 24.20 -12.10 38.19 24.05 -13.18 36.12 24.49 -12.12 35.43 23.16 -12.38 2 0 -4.75-999 ?-999 ?-999 ? C4 PGE A 117s mSER^A 96 38.16 24.09 -10.91 37.54 24.30 -10.15 39.77 22.60 -9.69 38.94 22.42 -8.79 39.57 23.69 -10.75 40.44 24.91 -10.43 2 0 3.91-999 ?-999 ?-999 ? C4 PGE A 117 mSER^A 97 40.89 21.89 -9.80 41.41 22.06 -10.64 42.76 20.56 -9.04 43.26 20.80 -10.11 41.31 20.94 -8.77 40.45 19.67 -8.75 2 0 -4.52-999 ?-999 ?-999 ? C3 PGE A 117s mASN^A 98 43.38 19.92 -8.06 42.80 19.76 -7.27 44.93 18.14 -8.83 44.16 17.27 -8.53 44.78 19.49 -8.16 45.42 19.49 -6.77 2 0 5.71-999 ?-999 ?-999 ? C1 PGE A 117 mVAL^A 99 45.87 18.04 -9.78 46.21 18.93 -10.09 47.77 16.56 -9.67 48.63 17.45 -9.69 46.38 16.78 -10.32 46.55 16.88 -11.86 3 0 -5.07-999 ?-999 ?-999 ? C1 PGE A 117s mPHE^A 100 47.97 15.40 -9.05 47.14 14.85 -8.98 49.98 14.06 -9.50 49.35 13.14 -9.99 49.28 15.00 -8.51 49.11 14.34 -7.12 3 0 8.67-999 ?-999 ?-999 ? C1 PGE A 117 mLEU^A 101 51.25 14.31 -9.81 51.62 15.14 -9.39 53.38 13.04 -10.14 53.90 13.72 -9.28 52.03 13.43 -10.72 52.27 14.08 -12.07 3 0 11.02-999 ?-999 ?-999 ? C1 PGE A 117 mALA^A 102 53.92 11.96 -10.66 53.33 11.49 -11.31 55.90 10.88 -11.52 55.20 10.32 -12.36 55.26 11.49 -10.31 55.22 10.49 -9.14 2 0 14.75-999 ?-999 ?-999 ? C1 PGE A 117 mLYS^A 103 57.23 11.02 -11.59 57.59 11.60 -10.86 58.95 9.35 -11.92 60.01 9.64 -11.36 58.10 10.41 -12.60 58.98 11.49 -13.25 2 0 17.13-999 ?-999 ?-999 ? O2 PEG A 115 mLYS~A 104 58.46 8.12 -11.94 57.60 8.04 -12.44 60.33 6.51 -12.10 61.40 6.31 -11.55 59.13 7.01 -11.27 58.11 5.89 -10.94 2 0 18.77-999 ?-999 ?-999 ? O2 PEG A 115 mASP~A 105 60.13 6.36 -13.42 59.21 6.63 -13.70 61.50 7.05 -15.33 62.12 8.02 -14.89 61.15 5.87 -14.36 60.65 4.55 -15.02 2 0 18.33-999 ?-999 ?-999 ? O2 PEG A 115 mARG~A 106 61.13 6.98 -16.62 60.69 6.13 -16.88 60.03 8.61 -18.06 59.93 9.11 -19.17 61.38 8.10 -17.54 62.33 7.63 -18.67 2 0 16.66-999 ?-999 ?-999 ? O2 PEG A 115 mLYS~A 107 58.99 8.54 -17.23 59.25 8.35 -16.29 56.78 9.38 -16.53 56.74 8.81 -15.42 57.59 8.74 -17.68 57.00 7.35 -18.08 2 0 13.31-999 ?-999 ?-999 ? O2 PEG A 115 mTRP^A 108 56.19 10.55 -16.77 56.42 10.98 -17.64 53.94 10.37 -15.84 53.49 9.98 -16.91 55.27 11.13 -15.80 54.99 12.62 -16.07 3 0 13.01-999 ?-999 ?-999 ? O2 PEG A 115 mLEU^A 109 53.33 10.19 -14.67 53.83 10.56 -13.89 51.24 10.17 -13.46 51.81 10.63 -12.46 52.04 9.52 -14.54 52.23 8.03 -14.19 3 0 11.94-999 ?-999 ?-999 ? O2 PEG A 115 mVAL^A 110 49.93 10.22 -13.65 49.63 9.82 -14.51 48.89 9.88 -11.48 48.77 8.66 -11.68 49.03 10.81 -12.67 47.63 11.05 -13.28 3 0 9.57-999 ?-999 ?-999 ? C1 PGE A 117 mLEU~A 111 48.93 10.42 -10.26 49.08 11.41 -10.27 47.29 9.69 -8.57 46.62 10.74 -8.67 48.75 9.62 -9.03 49.69 10.10 -7.90 3 0 -10.67-999 ?-999 ?-999 ? C1 PGE A 117s mLEU~A 112 46.80 8.55 -8.09 47.44 7.79 -8.15 45.46 9.06 -6.13 46.06 8.53 -5.20 45.47 8.42 -7.51 45.10 6.93 -7.36 3 0 10.42-999 ?-999 ?-999 ? O1 PGE A 117 mLYS~A 113 44.78 10.20 -6.01 44.40 10.53 -6.87 43.29 10.51 -4.04 42.22 10.70 -4.62 44.63 10.89 -4.70 44.79 12.42 -4.81 2 0 10.11-999 ?-999 ?-999 ? C1 PGE A 117 mSER~B 6 24.81 46.13 0.14 25.21 45.46 0.76 25.23 47.81 -1.77 24.90 48.83 -2.38 24.22 47.15 -0.80 23.48 48.23 -0.03 2 0 13.05-999 ?-999 ?-999 ? O4 PEG B 114 mASN~B 7 26.46 47.30 -1.84 26.76 46.84 -1.01 27.19 46.06 -3.73 26.91 45.08 -3.06 27.28 47.42 -3.05 28.72 47.84 -2.76 2 0 12.97-999 ?-999 ?-999 ? O4 PEG B 114 mPRO~B 8 27.40 45.99 -5.06 27.74 46.81 -5.51 28.13 43.59 -5.47 27.76 42.44 -5.57 27.10 44.71 -5.72 27.03 45.08 -7.20 3 0 11.35-999 ?-999 ?-999 ? C5 PGE B 119 mGLU~B 9 29.36 43.92 -5.12 29.54 44.90 -5.14 29.89 42.09 -3.52 29.79 40.86 -3.59 30.34 42.88 -4.73 31.71 43.49 -4.44 2 0 10.00-999 ?-999 ?-999 ? O4 PEG B 114 mASP~B 10 29.59 42.78 -2.42 29.74 43.77 -2.51 27.79 41.31 -1.50 27.64 40.15 -1.08 29.06 42.12 -1.21 28.79 43.12 -0.08 2 0 7.21-999 ?-999 ?-999 ? O4 PEG B 114 mLEU~B 11 26.89 41.91 -2.26 27.14 42.84 -2.54 25.92 39.92 -3.38 25.33 38.91 -3.04 25.66 41.24 -2.63 24.74 42.17 -3.44 3 0 8.79-999 ?-999 ?-999 ? O4 PEG B 114 mALA~B 12 26.80 39.97 -4.38 27.15 40.88 -4.57 27.77 37.64 -4.21 27.42 36.45 -4.35 27.20 38.76 -5.13 28.21 39.13 -6.27 2 0 7.23-999 ?-999 ?-999 ? C2 PGE B 117 mLYS~B 13 28.61 38.04 -3.26 28.75 39.03 -3.24 28.25 36.44 -1.41 28.23 35.20 -1.24 29.27 37.09 -2.34 30.33 37.78 -1.49 2 0 5.08-999 ?-999 ?-999 ? C4 PEG B 114 mASN~B 14 27.40 37.29 -0.82 27.51 38.24 -1.11 25.30 35.99 -0.49 24.83 35.02 0.11 26.39 36.83 0.16 25.75 38.01 0.91 2 0 -4.92-999 ?-999 ?-999 ? O4 PEG B 114s mPHE~B 15 24.90 36.37 -1.71 25.27 37.25 -2.01 24.59 34.21 -2.80 23.92 33.18 -2.60 23.99 35.58 -2.52 23.70 36.32 -3.85 3 0 6.87-999 ?-999 ?-999 ? C1 PGE B 117 mTHR~B 16 25.84 34.17 -3.24 26.23 35.07 -3.42 26.62 32.09 -2.12 26.29 30.89 -2.12 26.55 32.89 -3.43 27.91 33.12 -4.07 2 0 -4.65-999 ?-999 ?-999 ? C1 PGE B 117s mLYS~B 17 26.95 32.75 -1.01 27.17 33.71 -1.17 25.62 31.42 0.67 25.56 30.26 0.99 26.96 32.07 0.34 27.35 33.03 1.47 2 0 5.67-999 ?-999 ?-999 ? C4 PEG B 114 mASP~B 18 24.54 32.18 0.53 24.73 33.11 0.22 22.77 30.52 -0.14 22.08 29.59 0.29 23.20 31.67 0.81 22.15 32.80 0.74 2 0 8.88-999 ?-999 ?-999 ? O4 PEG B 114 mLEU~B 19 23.19 30.62 -1.41 23.77 31.42 -1.57 23.40 28.25 -2.14 22.69 27.23 -2.20 22.84 29.64 -2.46 23.34 30.17 -3.83 3 0 -6.88-999 ?-999 ?-999 ? C1 PGE B 117s mTYR~B 20 24.65 28.24 -1.71 25.07 29.14 -1.64 25.03 26.51 0.04 25.25 25.36 0.29 25.33 27.00 -1.36 26.85 27.13 -1.60 3 0 -8.26-999 ?-999 ?-999 ? O2 PGE B 117s mSER~B 21 24.49 27.35 0.92 24.39 28.29 0.58 22.66 26.35 2.36 22.26 25.98 3.44 24.10 26.89 2.26 24.25 28.03 3.24 2 0 9.34-999 ?-999 ?-999 ? O1 PEG B 114 mGLY~B 22 21.88 26.35 1.27 22.32 26.73 0.46 19.34 26.72 1.74 18.22 26.25 1.91 20.49 25.80 1.30-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? C1 PGE B 117 mASP~B 23 19.61 28.01 1.91 20.55 28.26 1.68 17.96 29.63 1.18 18.25 30.77 0.83 18.63 28.98 2.38 19.33 30.03 3.25 2 0 13.18-999 ?-999 ?-999 ? C1 PGE B 117 mTHR~B 24 17.05 28.86 0.58 17.00 27.95 0.98 15.46 30.56 -0.26 15.25 31.33 -1.16 16.20 29.30 -0.55 15.13 28.25 -0.91 2 0 10.74-999 ?-999 ?-999 ? C6 PGE B 118 mLYS~B 25 15.04 30.77 0.98 15.25 30.03 1.62 15.23 33.27 1.25 14.78 34.28 0.75 14.33 32.00 1.35 13.71 31.86 2.75 2 0 9.88-999 ?-999 ?-999 ? C6 PGE B 118 mSER~B 26 16.45 33.21 1.76 16.63 32.37 2.28 17.76 34.48 0.08 17.69 35.58 -0.43 17.43 34.31 1.54 18.72 34.08 2.29 2 0 13.00-999 ?-999 ?-999 ? C6 PGE B 118 mVAL~B 27 18.11 33.41 -0.61 18.19 32.58 -0.05 17.23 34.29 -2.79 17.52 35.32 -3.43 18.36 33.49 -2.08 18.52 32.09 -2.70 3 0 9.90-999 ?-999 ?-999 ? C1 PGE B 117 mMETB 28 15.97 33.89 -2.62 15.86 33.08 -2.04 14.85 36.10 -2.92 14.53 36.89 -3.78 14.85 34.61 -3.23 13.46 34.03 -2.85 2 0 9.31-999 ?-999 ?-999 ? C6 PGE B 118 mSER~B 29 15.27 36.48 -1.73 15.58 35.74 -1.13 16.21 38.80 -2.13 16.04 40.00 -2.06 15.27 37.87 -1.34 15.53 37.99 0.16 2 0 11.59-999 ?-999 ?-999 ? O3 PGE B 118 mTYR~B 30 17.19 38.27 -2.86 17.25 37.27 -2.78 17.61 39.28 -5.13 18.17 40.10 -5.82 18.08 39.09 -3.69 19.46 38.44 -3.81 3 0 11.56-999 ?-999 ?-999 ? C1 PGE B 117 mILE~B 31 16.63 38.51 -5.58 16.07 38.10 -4.86 15.38 39.26 -7.61 14.33 39.50 -7.00 16.39 38.29 -7.02 15.96 36.80 -7.29 3 0 11.64-999 ?-999 ?-999 ? C1 PGE B 117 mASP~B 32 15.70 39.80 -8.80 16.62 39.57 -9.11 13.67 39.77 -10.14 13.84 39.18 -11.19 14.77 40.65 -9.56 15.50 41.47 -10.67 2 0 10.22-999 ?-999 ?-999 ? C3 PEG B 115 mLEU~B 33 12.55 39.71 -9.44 12.59 40.16 -8.55 10.35 40.00 -10.62 9.30 39.55 -11.06 11.35 39.04 -9.95 10.68 38.22 -8.82 3 0 7.24-999 ?-999 ?-999 ? C1 PEG B 115 mSER~B 34 10.68 41.28 -10.76 11.61 41.51 -10.46 9.31 41.99 -12.76 8.22 42.41 -13.15 9.75 42.27 -11.30 10.31 43.71 -11.16 2 0 5.17-999 ?-999 ?-999 ? C1 PEG B 115 mGLU~B 35 10.15 41.29 -13.53 11.02 41.07 -13.08 8.73 39.78 -14.96 7.90 39.80 -15.87 9.82 40.87 -14.91 11.08 40.39 -15.66 2 0 6.45-999 ?-999 ?-999 ? C1 PEG B 115 mALA~B 36 8.73 38.86 -13.98 9.50 38.94 -13.34 6.38 38.43 -13.37 6.28 38.80 -12.20 7.70 37.81 -13.87 8.15 36.70 -12.94 2 0 -5.52-999 ?-999 ?-999 ? C1 PEG B 115s mLYS~B 37 5.39 38.48 -14.26 5.59 37.97 -15.10 3.21 38.41 -13.07 2.97 38.81 -11.92 4.13 39.20 -14.03 3.36 39.49 -15.35 2 0 -3.31-999 ?-999 ?-999 ? O1 PEG B 115s mSER~B 38 2.76 37.25 -13.54 3.22 36.95 -14.38 2.24 35.55 -11.82 3.44 35.30 -11.73 1.72 36.47 -12.92 1.10 35.61 -13.98 2 0 5.62-999 ?-999 ?-999 ? O1 PEG B 115 mASP~B 39 1.32 35.05 -11.01 0.39 35.39 -11.19 2.24 32.79 -10.51 3.11 32.18 -9.88 1.65 34.08 -9.95 0.44 33.81 -9.04 2 0 -4.21-999 ?-999 ?-999 ? O2 PGE B 118s mGLU~B 40 1.77 32.40 -11.69 0.97 32.92 -11.99 3.86 31.50 -12.67 4.64 30.61 -12.34 2.35 31.32 -12.48 1.64 31.27 -13.83 2 0 6.20-999 ?-999 ?-999 ? O2 PGE B 118 mGLU~B 41 4.24 32.67 -13.18 3.49 33.31 -13.35 6.49 33.01 -12.23 7.55 32.39 -12.17 5.65 32.96 -13.48 5.78 34.27 -14.25 2 0 7.89-999 ?-999 ?-999 ? O2 PGE B 118 mLYS~B 42 5.99 33.70 -11.21 5.15 34.19 -11.43 6.87 32.33 -9.34 8.00 32.01 -8.92 6.64 33.72 -9.90 5.85 34.61 -8.93 2 0 -4.74-999 ?-999 ?-999 ? C5 PGE B 118s mTHR~B 43 5.84 31.48 -9.38 5.03 31.87 -9.83 6.91 29.26 -9.60 7.73 28.64 -8.98 5.89 30.12 -8.84 4.54 29.40 -8.91 2 0 -3.83-999 ?-999 ?-999 ? C5 PGE B 118s mPHE~B 44 6.81 29.26 -10.93 6.00 29.74 -11.26 9.19 29.03 -11.51 10.07 28.17 -11.42 7.76 28.63 -11.84 7.43 29.02 -13.30 3 0 7.39-999 ?-999 ?-999 ? C5 PGE B 118 mVAL~B 45 9.40 30.34 -11.38 8.58 30.91 -11.51 11.19 30.35 -9.72 12.31 29.86 -9.62 10.69 30.90 -11.07 10.68 32.52 -11.11 3 0 7.35-999 ?-999 ?-999 ? C5 PGE B 118 mSER~B 46 10.33 30.42 -8.73 9.43 30.75 -9.02 10.93 28.57 -7.19 11.88 28.17 -6.48 10.63 30.07 -7.35 9.42 30.47 -6.51 2 0 -5.34-999 ?-999 ?-999 ? C6 PGE B 118s mASP~B 47 10.14 27.75 -7.89 9.38 28.21 -8.33 11.80 25.98 -8.54 12.58 25.31 -7.87 10.38 26.30 -7.99 9.30 25.66 -8.88 2 0 6.46-999 ?-999 ?-999 ? O4 PGE B 118 mLYS~B 48 12.10 26.46 -9.74 11.34 26.93 -10.19 14.57 26.72 -9.40 15.52 25.96 -9.21 13.44 26.29 -10.33 13.58 27.04 -11.67 2 0 9.95-999 ?-999 ?-999 ? O4 PGE B 118 mILE~B 49 14.44 27.88 -8.78 13.61 28.39 -9.05 15.55 27.45 -6.61 16.69 27.15 -6.20 15.41 28.37 -7.80 15.09 29.83 -7.35 3 0 10.03-999 ?-999 ?-999 ? O4 PGE B 118 mTHR~B 50 14.42 26.98 -6.06 13.60 27.42 -6.43 15.16 24.66 -5.40 15.79 24.03 -4.53 14.40 25.92 -5.01 12.94 25.48 -4.60 2 0 -9.25-999 ?-999 ?-999 ? O4 PGE B 118s mGLN~B 51 15.10 24.28 -6.68 14.55 24.87 -7.27 17.28 23.35 -7.23 18.10 22.51 -6.84 15.78 23.07 -7.13 15.22 22.56 -8.46 2 0 12.09-999 ?-999 ?-999 ? O4 PGE B 118 mVAL~B 52 17.65 24.54 -7.72 16.88 25.11 -8.03 19.69 25.05 -6.43 20.73 24.41 -6.20 19.04 24.97 -7.80 19.20 26.29 -8.56 3 0 9.28-999 ?-999 ?-999 ? O1 PGE B 117 mVAL~B 53 19.05 25.76 -5.49 18.21 26.20 -5.80 19.79 24.46 -3.46 20.82 24.23 -2.84 19.58 25.85 -4.13 18.74 26.72 -3.25 3 0 9.60-999 ?-999 ?-999 ? O1 PGE B 117 mALA~B 54 18.85 23.55 -3.65 18.09 23.85 -4.22 20.10 21.38 -3.64 20.79 20.65 -2.91 18.97 22.21 -3.04 17.67 21.47 -3.15 2 0 -12.11-999 ?-999 ?-999 ? CL CL A 114s mGLU~B 55 20.31 21.47 -4.95 19.66 22.07 -5.42 22.78 21.28 -5.19 23.69 20.49 -4.92 21.40 20.75 -5.61 21.23 20.85 -7.13 2 0 8.44-999 ?-999 ?-999 ? CL CL A 114 mASN~B 56 22.92 22.61 -5.15 22.11 23.11 -5.46 24.48 22.95 -3.24 25.68 22.69 -2.92 24.13 23.28 -4.68 23.96 24.80 -4.77 2 0 8.09-999 ?-999 ?-999 ? CL CL A 114 mALA~B 57 23.45 22.98 -2.39 22.57 23.24 -2.78 24.14 21.22 -0.85 25.09 20.99 -0.12 23.64 22.63 -0.99 22.37 22.85 -0.18 2 0 11.35-999 ?-999 ?-999 ? CL CL A 114 mALA~B 58 23.51 20.29 -1.56 22.72 20.63 -2.08 25.33 18.71 -2.21 26.09 17.85 -1.77 23.95 18.89 -1.57 22.92 18.01 -2.26 2 0 10.54-999 ?-999 ?-999 ? CL CL A 114 mLYS~B 59 25.65 19.53 -3.22 24.90 20.09 -3.55 27.99 20.08 -2.74 29.03 19.50 -2.57 27.00 19.58 -3.79 27.04 20.48 -5.05 2 0 -7.65-999 ?-999 ?-999 ? CL CL A 114s mALA~B 60 27.67 21.16 -2.02 26.74 21.49 -2.18 28.98 20.79 0.04 30.16 20.60 0.39 28.64 21.77 -1.09 28.10 23.09 -0.54 2 0 10.46-999 ?-999 ?-999 ? CL CL A 114 mLYS~B 61 27.94 20.12 0.55 27.06 20.39 0.16 29.06 17.99 1.05 29.99 17.58 1.76 28.12 19.09 1.57 26.76 18.48 1.98 2 0 13.03-999 ?-999 ?-999 ? CL CL A 114 mARG~B 62 28.83 17.56 -0.20 28.04 18.01 -0.62 31.13 16.95 -0.92 32.01 16.12 -0.71 29.65 16.55 -0.89 29.10 16.35 -2.32 2 0 11.34-999 ?-999 ?-999 ? CL CL A 114 mMETB 63 31.38 18.24 -1.14 30.56 18.81 -1.21 33.36 19.17 0.06 34.45 19.73 0.04 32.74 18.75 -1.27 32.79 19.96 -2.19 2 0 9.57-999 ?-999 ?-999 ? C6 PGE A 117 mGLY~B 64 32.71 18.89 1.18 31.85 18.41 1.03 32.85 20.65 3.04 33.32 21.08 4.12 33.23 19.26 2.52-999.99-999.99-999.99 1 0 12.11-999 ?-999 ?-999 ? O1 PEG B 114 mGLY~B 65 31.94 21.32 2.33 31.56 20.79 1.57 32.40 23.76 2.02 33.43 23.46 1.33 31.53 22.69 2.65-999.99-999.99-999.99 1 0 8.68-999 ?-999 ?-999 ? O1 PEG B 114 mVAL^B 66 31.95 25.00 2.18 31.14 25.08 2.77 33.70 26.54 2.48 33.49 26.65 3.69 32.58 26.15 1.55 31.59 27.32 1.40 3 0 5.76-999 ?-999 ?-999 ? O1 PEG B 114 mLYS^B 67 34.88 26.69 1.91 34.89 26.42 0.95 36.07 28.72 2.54 36.33 29.39 3.55 36.06 27.22 2.60 37.34 26.73 1.93 2 0 5.84-999 ?-999 ?-999 ? O1 PEG B 114 mASP^B 68 35.85 29.26 1.35 35.69 28.60 0.61 35.06 31.07 -0.10 34.69 30.20 -0.88 35.85 30.69 1.16 37.32 31.20 1.10 2 0 -4.14-999 ?-999 ?-999 ? C2 PEG B 114s mILE^B 69 34.77 32.35 -0.24 35.06 32.91 0.53 34.82 34.20 -1.79 35.04 35.04 -0.95 34.08 32.91 -1.40 32.61 33.21 -1.10 3 0 4.68-999 ?-999 ?-999 ? C3 PEG B 114 mGLN^B 70 35.22 34.32 -3.06 34.84 33.62 -3.67 35.64 35.83 -4.91 35.02 35.08 -5.67 36.12 35.34 -3.54 37.51 34.75 -3.71 2 0 6.80-999 ?-999 ?-999 ? C3 PEG B 114 mILE^B 71 35.94 37.09 -5.20 36.42 37.57 -4.46 36.88 37.67 -7.31 37.96 38.03 -6.85 35.61 37.73 -6.46 35.10 39.18 -6.25 3 0 9.20-999 ?-999 ?-999 ? C3 PGE B 117 mGLU^B 72 36.73 37.18 -8.54 35.79 36.94 -8.75 37.85 38.05 -10.58 38.90 38.37 -11.09 37.85 37.03 -9.47 37.81 35.66 -10.12 2 0 10.36-999 ?-999 ?-999 ? C3 PGE B 117 mGLU^B 73 36.67 38.49 -11.01 35.90 38.08 -10.52 35.27 40.37 -11.82 34.27 39.89 -11.28 36.49 39.48 -12.08 36.26 38.80 -13.42 2 0 11.19-999 ?-999 ?-999 ? C5 PGE B 119 mLYS^B 74 35.35 41.64 -12.23 36.20 41.83 -12.72 34.11 43.39 -13.27 35.09 43.85 -13.85 34.30 42.65 -11.98 34.76 43.68 -10.95 2 0 8.45-999 ?-999 ?-999 ? C5 PGE B 119 mTHR^B 75 32.87 43.56 -13.70 32.19 43.00 -13.24 31.33 45.28 -14.31 30.22 44.73 -14.33 32.55 44.51 -14.77 32.30 43.78 -16.10 2 0 -5.01-999 ?-999 ?-999 ? C4 PGE B 119s mILE^B 76 31.56 46.51 -13.84 32.47 46.87 -14.04 30.44 48.69 -13.57 31.46 49.32 -13.77 30.54 47.25 -13.09 30.84 47.29 -11.56 3 0 4.59-999 ?-999 ?-999 ? C4 PGE B 119 mASN~B 77 29.23 49.19 -13.76 28.51 48.49 -13.73 27.92 51.15 -13.04 27.70 50.51 -12.01 28.98 50.65 -14.00 28.70 50.94 -15.48 2 0 -4.41-999 ?-999 ?-999 ? O2 PGE B 119s mLYS~B 78 27.27 52.28 -13.36 27.54 52.66 -14.25 25.14 51.92 -12.17 24.75 51.76 -10.99 26.26 52.90 -12.50 25.69 54.17 -13.14 2 0 7.75-999 ?-999 ?-999 ? O2 PGE B 119 mASP~B 79 24.66 51.23 -13.19 25.20 51.27 -14.03 23.48 48.98 -13.42 22.44 48.33 -13.35 23.43 50.47 -13.05 22.32 51.19 -13.78 2 0 7.83-999 ?-999 ?-999 ? C4 PGE B 119 mSER^B 80 24.65 48.43 -13.77 25.44 49.05 -13.81 26.07 46.41 -13.72 27.08 47.13 -13.66 24.73 47.01 -14.07 24.28 46.75 -15.53 2 0 -4.96-999 ?-999 ?-999 ? C5 PGE B 119s mALA^B 81 26.06 45.09 -13.42 25.19 44.62 -13.56 27.27 42.96 -13.34 26.25 42.31 -13.43 27.24 44.43 -12.94 27.37 44.56 -11.41 2 0 4.14-999 ?-999 ?-999 ? C5 PGE B 119 mLYS^B 82 28.48 42.48 -13.59 29.20 43.18 -13.54 30.05 40.81 -13.09 31.09 41.50 -13.28 28.79 41.12 -13.90 29.05 41.00 -15.40 2 0 -4.70-999 ?-999 ?-999 ? C5 PGE B 119s mILE^B 83 29.93 39.81 -12.21 29.11 39.25 -12.33 31.14 38.03 -11.14 30.17 37.25 -10.97 30.90 39.53 -11.18 30.42 40.01 -9.82 3 0 8.28-999 ?-999 ?-999 ? C5 PGE B 119 mARG^B 84 32.38 37.62 -11.38 33.03 38.35 -11.58 33.00 35.94 -9.89 33.94 36.53 -9.32 32.73 36.19 -11.35 33.97 35.85 -12.18 2 0 7.01-999 ?-999 ?-999 ? C3 PGE B 117 mVAL^B 85 32.18 35.09 -9.29 31.43 34.77 -9.87 32.99 33.27 -7.90 32.47 32.37 -8.57 32.39 34.69 -7.90 31.09 34.73 -7.09 3 0 -4.69-999 ?-999 ?-999 ? C3 PGE B 117s mLEU^B 86 34.06 33.11 -7.13 34.32 33.95 -6.67 34.41 31.24 -5.61 34.59 31.90 -4.61 34.77 31.82 -6.98 36.26 32.06 -7.06 3 0 5.29-999 ?-999 ?-999 ? C3 PGE B 117 mVAL^B 87 33.90 30.01 -5.58 33.71 29.63 -6.48 34.78 28.30 -4.19 35.01 27.51 -5.09 33.65 29.32 -4.33 32.29 28.59 -4.34 3 0 -5.16-999 ?-999 ?-999 ? C4 PGE B 117s mLEU^B 88 35.47 28.33 -3.06 35.19 29.08 -2.45 35.97 26.41 -1.74 35.51 26.84 -0.67 36.54 27.38 -2.75 37.75 28.12 -2.18 3 0 8.60-999 ?-999 ?-999 ? C4 PGE B 117 mPHE^B 89 35.94 25.13 -2.09 36.30 24.94 -3.01 36.53 23.48 -0.33 37.71 23.51 -0.64 35.42 24.10 -1.21 34.71 22.99 -2.02 3 0 9.56-999 ?-999 ?-999 ? O1 PEG B 114 mASN~B 90 36.12 22.86 0.77 35.13 22.82 0.90 37.82 21.03 1.18 38.79 20.63 1.77 37.10 22.28 1.70 36.47 22.06 3.07 2 0 10.53-999 ?-999 ?-999 ? O1 PEG B 114 mASN~B 91 37.40 20.48 0.04 36.56 20.86 -0.34 39.23 19.85 -1.57 39.77 19.01 -2.24 38.15 19.38 -0.57 37.19 18.36 -1.22 2 0 9.77-999 ?-999 ?-999 ? C6 PGE A 117 mASP~B 92 39.49 21.17 -1.65 38.94 21.69 -1.00 39.96 22.01 -4.00 40.70 22.51 -4.82 40.46 21.82 -2.58 41.86 21.12 -2.64 2 0 9.07-999 ?-999 ?-999 ? C5 PGE A 117 mASN~B 93 38.72 21.62 -4.30 38.27 21.07 -3.60 37.52 23.37 -5.45 36.98 23.74 -4.41 38.11 21.98 -5.57 36.98 21.03 -5.96 2 0 -5.70-999 ?-999 ?-999 ? C5 PGE A 117s mASN^B 94 37.61 24.14 -6.54 38.13 23.73 -7.29 36.06 25.52 -7.80 36.29 24.78 -8.76 36.98 25.46 -6.60 38.02 26.56 -6.76 2 0 6.96-999 ?-999 ?-999 ? C5 PGE A 117 mGLN^B 95 35.06 26.41 -7.76 34.99 26.88 -6.89 33.80 28.08 -9.03 33.63 28.76 -8.00 34.17 26.63 -8.93 32.83 25.90 -8.78 2 0 -4.50-999 ?-999 ?-999 ? C5 PGE B 117s mSER^B 96 33.59 28.55 -10.23 33.70 27.88 -10.97 32.18 30.06 -11.51 32.09 29.21 -12.38 33.23 29.93 -10.43 34.49 30.76 -10.76 2 0 -3.82-999 ?-999 ?-999 ? C5 PGE B 117s mSER^B 97 31.39 31.14 -11.40 31.60 31.69 -10.59 30.05 32.94 -12.19 30.44 33.53 -11.18 30.33 31.47 -12.36 29.04 30.65 -12.15 2 0 -4.25-999 ?-999 ?-999 ? C5 PGE B 117s mASN^B 98 29.38 33.51 -13.16 29.13 32.90 -13.90 27.75 35.16 -12.40 26.77 34.44 -12.66 29.06 34.92 -13.12 28.97 35.51 -14.54 2 0 5.83-999 ?-999 ?-999 ? C2 PGE B 117 mVAL^B 99 27.75 36.15 -11.50 28.66 36.45 -11.23 26.28 38.05 -11.71 27.13 38.95 -11.72 26.52 36.74 -10.96 26.63 37.08 -9.47 3 0 5.45-999 ?-999 ?-999 ? C2 PGE B 117 mPHE^B 100 25.12 38.16 -12.33 24.58 37.32 -12.34 23.81 40.20 -12.00 22.90 39.62 -11.40 24.70 39.43 -12.93 24.01 39.19 -14.25 3 0 5.63-999 ?-999 ?-999 ? O4 PGE B 119 mLEU^B 101 24.05 41.51 -11.89 24.86 41.83 -12.37 22.78 43.63 -11.89 23.50 44.05 -12.79 23.17 42.39 -11.11 23.81 42.83 -9.79 3 0 6.67-999 ?-999 ?-999 ? O4 PGE B 119 mALA^B 102 21.62 44.19 -11.56 21.07 43.63 -10.94 20.72 46.33 -10.85 20.21 45.78 -9.87 21.20 45.49 -12.04 20.08 45.33 -13.07 2 0 7.42-999 ?-999 ?-999 ? O4 PGE B 119 mLYS^B 103 20.88 47.65 -10.93 21.41 47.95 -11.72 18.92 48.93 -10.44 18.79 49.37 -11.57 20.31 48.56 -9.95 21.18 49.81 -9.83 2 0 10.74-999 ?-999 ?-999 ? O4 PGE B 119 mLYS^B 104 17.90 48.73 -9.61 18.20 48.37 -8.73 15.79 49.34 -8.64 16.05 48.71 -7.61 16.48 48.98 -9.94 15.79 47.75 -10.54 2 0 7.86-999 ?-999 ?-999 ? O1 PEG B 116 mASP~B 105 14.89 50.33 -8.70 14.41 50.36 -9.58 16.04 51.77 -7.21 16.86 52.01 -8.12 14.62 51.27 -7.60 13.79 50.65 -6.46 2 0 -4.53-999 ?-999 ?-999 ? O1 PEG B 116s mARG~B 106 16.36 51.94 -5.93 15.66 51.70 -5.26 18.55 51.34 -5.04 19.50 51.65 -4.34 17.66 52.46 -5.60 17.51 53.64 -4.64 2 0 -6.47-999 ?-999 ?-999 ? C1 PEG B 116s mLYS^B 107 18.26 50.07 -5.39 17.51 50.01 -6.05 19.49 47.95 -5.97 18.91 47.89 -7.05 18.97 48.88 -4.85 18.06 48.06 -3.89 2 0 9.51-999 ?-999 ?-999 ? C1 PEG B 116 mTRP^B 108 20.58 47.24 -5.68 20.99 47.44 -4.79 20.40 44.92 -6.37 20.18 44.53 -5.22 21.11 46.24 -6.60 22.62 46.04 -6.40 3 0 12.07-999 ?-999 ?-999 ? O4 PGE B 119 mLEU^B 109 20.08 44.24 -7.47 20.40 44.68 -8.31 20.03 41.98 -8.37 20.58 42.36 -9.38 19.32 42.97 -7.47 17.89 43.19 -7.98 3 0 11.73-999 ?-999 ?-999 ? O4 PGE B 119 mVAL^B 110 20.02 40.72 -8.01 19.57 40.55 -7.13 19.64 39.39 -9.93 18.44 39.26 -9.66 20.63 39.67 -8.82 20.91 38.42 -7.98 3 0 9.46-999 ?-999 ?-999 ? C1 PGE B 117 mLEU~B 111 20.11 39.38 -11.17 21.07 39.65 -11.24 19.25 37.50 -12.48 20.22 36.81 -12.19 19.28 39.02 -12.31 19.82 39.65 -13.58 3 0 9.10-999 ?-999 ?-999 ? O4 PGE B 119 mLEU~B 112 18.11 37.00 -12.93 17.34 37.63 -12.88 18.47 35.69 -14.88 17.80 36.28 -15.74 18.00 35.66 -13.43 16.54 35.17 -13.37 3 0 9.72-999 ?-999 ?-999 ? O1 PGE B 117 mLYS~B 113 19.62 35.09 -15.15 20.16 34.88 -14.33 19.63 33.29 -16.77 19.69 32.43 -15.89 20.04 34.76 -16.51 21.57 35.01 -16.71 2 0 8.07-999 ?-999 ?-999 ? C4 PEG A 116 mSER~C 6 46.90 47.85 2.81 47.05 48.83 2.64 47.81 45.66 3.85 47.62 44.55 4.35 46.68 46.37 3.07 46.42 45.64 1.75 2 0 15.78-999 ?-999 ?-999 ? C3 PEG C 114 mASN~C 7 48.99 46.28 3.88 49.07 46.99 3.18 50.24 47.19 5.73 49.90 48.32 5.33 50.06 45.96 4.82 51.36 45.63 4.10 2 0 14.17-999 ?-999 ?-999 ? C2 PEG C 118 mPRO~C 8 50.79 46.99 6.94 51.22 46.10 7.10 51.66 49.23 7.70 51.38 50.34 8.16 50.70 48.08 7.91 50.96 47.38 9.24 3 0 11.47-999 ?-999 ?-999 ? C2 PEG C 118 mGLU~C 9 52.76 48.98 7.00 52.87 48.02 6.74 53.09 51.02 5.72 53.20 52.21 5.92 53.72 50.04 6.65 54.94 49.48 5.93 2 0 11.44-999 ?-999 ?-999 ? C3 PEG C 114 mASP~C 10 52.46 50.50 4.67 52.54 49.51 4.59 50.60 52.09 4.43 50.43 53.26 4.18 51.71 51.34 3.74 51.13 50.51 2.58 2 0 9.43-999 ?-999 ?-999 ? C3 PEG C 114 mLEU~C 11 49.87 51.40 5.30 50.13 50.44 5.38 49.30 53.14 6.92 48.70 54.21 6.93 48.79 52.01 6.05 48.06 50.99 6.94 3 0 10.90-999 ?-999 ?-999 ? C4 PEG C 116 mALA~C 12 50.38 52.89 7.64 50.73 51.95 7.54 51.40 55.15 7.75 51.13 56.28 8.21 51.00 53.91 8.51 52.20 53.35 9.24 2 0 7.60-999 ?-999 ?-999 ? C4 PEG C 116 mLYS~C 13 52.01 54.96 6.58 52.18 54.00 6.36 51.22 56.84 5.11 51.28 58.07 5.02 52.39 56.08 5.72 53.35 55.62 4.59 2 0 6.93-999 ?-999 ?-999 ? C3 PEG C 114 mASN~C 14 50.19 56.12 4.67 50.30 55.13 4.78 48.26 57.58 5.09 47.92 58.74 4.83 49.02 56.75 4.08 48.12 55.72 3.44 2 0 7.63-999 ?-999 ?-999 ? C3 PEG C 114 mPHE~C 15 48.08 57.00 6.29 48.38 56.05 6.30 48.22 58.98 7.78 47.58 60.02 7.95 47.52 57.69 7.45 47.61 56.76 8.65 3 0 7.23-999 ?-999 ?-999 ? C4 PEG C 116 mTHR~C 16 49.55 58.92 7.88 49.93 58.00 7.74 50.22 61.14 7.09 50.00 62.31 7.39 50.35 60.08 8.16 51.83 59.69 8.31 2 0 -4.66-999 ?-999 ?-999 ? C3 PEG C 116s mLYS~C 17 50.31 60.73 5.82 50.55 59.76 5.71 48.72 62.35 4.87 48.67 63.57 4.84 50.07 61.64 4.71 50.14 60.91 3.37 2 0 6.75-999 ?-999 ?-999 ? C2 PEG C 114 mASP~C 18 47.64 61.60 5.10 47.82 60.61 5.09 46.23 63.06 6.61 45.47 64.00 6.64 46.32 62.22 5.35 45.21 61.17 5.39 2 0 9.12-999 ?-999 ?-999 ? C3 PEG C 116 mLEU~C 19 47.02 62.75 7.62 47.58 61.93 7.46 47.59 64.98 8.61 47.39 65.83 9.47 47.07 63.54 8.85 47.95 62.84 9.90 3 0 -6.56-999 ?-999 ?-999 ? C3 PEG C 116s mTYR~C 20 48.25 65.20 7.47 48.38 64.37 6.93 47.97 67.09 5.84 48.32 68.16 5.38 48.74 66.50 7.03 50.24 66.38 6.70 3 0 -8.31-999 ?-999 ?-999 ? C1 PEG C 116s mSER~C 21 46.92 66.42 5.38 46.74 65.58 5.89 45.06 67.91 4.57 44.64 68.64 3.68 46.10 66.85 4.24 45.30 65.67 3.68 2 0 9.75-999 ?-999 ?-999 ? O1 PEG C 114 mGLY~C 22 44.61 67.96 5.82 45.05 67.30 6.43 42.14 68.36 6.29 41.22 69.16 6.47 43.56 68.89 6.26-999.99-999.99-999.99 1 0 11.35-999 ?-999 ?-999 ? O4 PEG C 120 mASP~C 23 41.94 67.04 6.15 42.78 66.51 6.07 40.40 65.37 7.22 41.00 64.30 7.16 40.59 66.42 6.12 40.33 65.77 4.76 2 0 7.76-999 ?-999 ?-999 ? O1 PEG C 120 mTHR~C 24 39.53 65.67 8.19 39.08 66.56 8.07 38.51 63.52 8.93 38.84 62.46 9.48 39.26 64.79 9.31 38.51 65.51 10.44 2 0 7.88-999 ?-999 ?-999 ? O1 PEG C 120 mLYS~C 25 37.53 63.59 8.02 37.34 64.51 7.68 37.83 61.29 7.01 37.76 60.12 7.37 36.84 62.35 7.57 35.68 62.62 6.60 2 0 -4.56-999 ?-999 ?-999 ? O1 PEG C 120s mSER~C 26 38.82 61.73 6.22 38.76 62.70 5.99 40.64 60.13 6.86 40.76 58.93 6.86 39.88 60.83 5.73 40.89 61.62 4.87 2 0 -4.74-999 ?-999 ?-999 ? O1 PEG C 120s mVAL~C 27 41.15 60.90 7.82 40.97 61.87 7.69 41.03 59.39 9.78 41.47 58.29 10.15 41.89 60.33 8.96 42.44 61.42 9.88 3 0 8.31-999 ?-999 ?-999 ? O1 PEG C 120 mMETC 28 39.80 59.79 10.06 39.55 60.66 9.65 38.63 57.64 10.31 38.47 56.69 11.05 38.91 58.98 10.91 37.54 59.67 11.17 2 0 8.42-999 ?-999 ?-999 ? O1 PEG C 120 mSER~C 29 38.56 57.56 8.98 38.75 58.41 8.50 39.29 55.21 8.50 38.99 54.04 8.26 38.24 56.30 8.31 38.02 56.55 6.83 2 0 7.25-999 ?-999 ?-999 ? O1 PEG C 120 mTYR~C 30 40.51 55.57 8.92 40.65 56.56 8.95 41.42 54.02 10.73 41.95 52.94 10.97 41.53 54.60 9.31 42.92 55.23 9.26 3 0 9.56-999 ?-999 ?-999 ? C1 PEG C 117 mILE~C 31 40.82 54.76 11.66 40.25 55.49 11.27 39.92 53.60 13.71 38.72 53.77 13.46 40.97 54.53 13.11 40.91 55.87 13.84 3 0 7.89-999 ?-999 ?-999 ? C1 PEG C 117 mASP~C 32 40.36 52.59 14.47 41.36 52.54 14.57 38.83 52.31 16.35 39.51 52.53 17.32 39.48 51.65 15.12 40.26 50.37 15.50 2 0 9.89-999 ?-999 ?-999 ? O1 PEG C 117 mLEU~C 33 37.52 52.59 16.29 37.12 52.41 15.39 35.82 52.12 18.13 35.00 52.50 18.95 36.74 53.13 17.43 35.94 54.35 16.99 3 0 11.85-999 ?-999 ?-999 ? C1 PEG C 117 mSER~C 34 36.01 50.82 17.89 36.68 50.64 17.17 35.30 49.88 20.14 34.37 49.40 20.77 35.28 49.77 18.61 35.83 48.40 18.26 2 0 14.48-999 ?-999 ?-999 ? O1 PEG C 117 mGLU~C 35 36.35 50.47 20.71 37.08 50.70 20.07 35.65 52.02 22.63 35.64 52.33 23.83 36.43 50.75 22.16 37.90 50.84 22.61 2 0 14.01-999 ?-999 ?-999 ? O1 PEG C 117 mALA~C 36 35.01 52.75 21.72 35.19 52.50 20.77 32.84 53.18 22.64 32.24 52.38 21.94 34.13 53.84 22.16 33.85 54.78 21.06 2 0 14.92-999 ?-999 ?-999 ? C3 PEG C 117 mLYS~C 37 32.45 53.49 23.86 33.07 54.10 24.36 29.98 53.77 23.93 28.85 53.29 24.11 31.23 52.99 24.43 31.33 53.03 25.97 2 0 18.56-999 ?-999 ?-999 ? C3 PEG C 117 mSER~C 38 30.17 54.94 23.31 31.13 55.18 23.17 29.44 56.79 21.79 30.62 57.03 21.50 29.06 55.78 22.87 28.51 56.59 24.04 2 0 19.02-999 ?-999 ?-999 ? C3 PEG C 117 mASP~C 39 28.41 57.38 21.21 27.52 57.02 21.49 29.20 59.68 20.85 29.98 60.32 20.18 28.57 58.46 20.25 27.23 58.90 19.66 2 0 17.95-999 ?-999 ?-999 ? C1 PEG C 120 mGLU~C 40 28.84 60.01 22.09 28.15 59.42 22.50 30.96 60.92 22.81 31.72 61.73 22.31 29.45 61.16 22.76 28.86 61.38 24.17 2 0 18.18-999 ?-999 ?-999 ? C3 PEG C 117 mGLU~C 41 31.35 59.76 23.32 30.59 59.22 23.67 33.46 59.45 22.01 34.58 59.99 21.93 32.76 59.32 23.38 32.83 57.87 23.89 2 0 15.36-999 ?-999 ?-999 ? C3 PEG C 117 mLYS~C 42 32.80 59.01 20.93 31.92 58.57 21.13 33.41 60.60 19.07 34.35 60.93 18.36 33.34 59.17 19.57 32.58 58.39 18.54 2 0 13.52-999 ?-999 ?-999 ? C3 PEG C 117 mTHR~C 43 32.41 61.42 19.39 31.65 60.97 19.87 33.66 63.53 19.68 34.35 64.26 19.00 32.44 62.85 19.05 31.16 63.60 19.46 2 0 14.55-999 ?-999 ?-999 ? C3 PEG C 117 mPHE~C 44 33.90 63.26 20.96 33.19 62.70 21.38 36.37 63.28 21.01 37.28 64.11 20.80 35.07 63.74 21.69 35.02 63.31 23.18 3 0 13.08-999 ?-999 ?-999 ? C3 PEG C 117 mVAL~C 45 36.45 61.99 20.64 35.68 61.43 20.94 37.74 62.27 18.57 38.82 62.78 18.28 37.60 61.49 19.86 37.50 59.98 19.47 3 0 9.61-999 ?-999 ?-999 ? C3 PEG C 117 mSER~C 46 36.63 62.38 17.84 35.82 61.98 18.27 36.97 64.50 16.52 37.65 64.95 15.60 36.61 63.02 16.53 35.24 62.87 15.89 2 0 10.30-999 ?-999 ?-999 ? C4 PEG C 117 mASP~C 47 36.54 65.25 17.53 35.94 64.77 18.17 38.42 66.86 18.00 39.03 67.84 17.57 36.95 66.68 17.63 36.08 67.45 18.61 2 0 11.21-999 ?-999 ?-999 ? C4 PEG C 117 mLYS~C 48 38.96 65.95 18.81 38.30 65.29 19.17 41.21 65.60 17.89 42.32 66.13 17.74 40.39 65.93 19.13 40.70 64.97 20.29 2 0 8.30-999 ?-999 ?-999 ? C4 PEG C 117 mILE~C 49 40.67 64.80 16.99 39.76 64.46 17.23 41.33 65.63 14.75 42.33 65.91 14.11 41.37 64.46 15.74 40.84 63.15 15.11 3 0 6.21-999 ?-999 ?-999 ? C4 PEG C 117 mTHR~C 50 40.20 66.31 14.67 39.44 65.86 15.14 41.03 68.71 14.45 41.48 69.53 13.66 40.10 67.61 13.95 38.65 68.13 14.02 2 0 9.37-999 ?-999 ?-999 ? C4 PEG C 117 mGLN~C 51 41.26 68.76 15.76 40.73 68.11 16.31 43.60 69.37 15.81 44.31 70.27 15.36 42.19 69.68 16.35 42.15 69.59 17.87 2 0 9.40-999 ?-999 ?-999 ? C4 PEG C 117 mVAL~C 52 43.96 68.09 15.82 43.25 67.46 16.15 45.49 67.90 13.88 46.54 68.41 13.49 45.26 67.64 15.38 45.51 66.15 15.66 3 0 6.42-999 ?-999 ?-999 ? C4 PEG C 117 mVAL~C 53 44.49 67.54 13.06 43.70 67.13 13.53 44.77 69.22 11.26 45.61 69.53 10.44 44.59 67.74 11.61 43.38 67.16 10.84 3 0 8.12-999 ?-999 ?-999 ? C4 PEG C 117 mALA~C 54 43.97 70.09 11.88 43.30 69.66 12.48 45.46 72.07 12.06 46.02 72.91 11.36 44.07 71.53 11.69 43.00 72.24 12.51 2 0 11.38-999 ?-999 ?-999 ? C4 PEG C 117 mGLU~C 55 45.97 71.60 13.19 45.35 70.98 13.68 48.33 71.57 12.60 49.15 72.40 12.23 47.31 71.94 13.66 47.64 71.21 14.98 2 0 9.50-999 ?-999 ?-999 ? C2 PEG C 115 mASN~C 56 48.24 70.35 12.11 47.39 69.87 12.36 49.28 70.39 9.90 50.35 70.63 9.31 49.28 69.76 11.27 49.06 68.25 11.07 2 0 8.33-999 ?-999 ?-999 ? O1 PEG C 116 mALA~C 57 48.10 70.67 9.40 47.33 70.40 9.98 48.58 72.73 8.16 49.35 73.09 7.26 47.95 71.31 8.11 46.46 71.37 7.72 2 0 10.74-999 ?-999 ?-999 ? O1 PEG C 115 mALA~C 58 48.32 73.49 9.23 47.69 73.04 9.88 50.45 74.79 9.52 51.15 75.60 8.90 48.91 74.85 9.42 48.31 75.52 10.66 2 0 8.29-999 ?-999 ?-999 ? O1 PEG C 115 mLYS~C 59 50.95 73.80 10.26 50.24 73.25 10.70 53.09 73.17 9.11 54.13 73.75 8.77 52.38 73.52 10.43 52.57 72.41 11.48 2 0 5.29-999 ?-999 ?-999 ? O1 PEG C 115 mALA~C 60 52.50 72.24 8.36 51.67 71.86 8.77 53.22 73.04 6.18 54.34 73.33 5.75 53.04 71.83 7.07 52.15 70.80 6.41 2 0 7.97-999 ?-999 ?-999 ? O1 PEG C 115 mLYS~C 61 52.16 73.82 6.01 51.34 73.48 6.47 53.25 76.05 5.69 53.99 76.60 4.89 52.20 75.04 5.21 50.82 75.70 5.17 2 0 8.89-999 ?-999 ?-999 ? O1 PEG C 115 mARG~C 62 53.31 76.30 7.00 52.57 75.87 7.52 55.76 76.63 7.25 56.65 77.46 7.04 54.37 77.13 7.58 54.25 77.25 9.12 2 0 -5.92-999 ?-999 ?-999 ? O1 PEG C 115s mMETC 63 55.95 75.31 7.19 55.12 74.77 7.37 57.47 74.34 5.41 58.34 73.54 5.08 57.24 74.68 6.90 57.40 73.46 7.78 2 0 6.37-999 ?-999 ?-999 ? O1 PEG C 115 mGLY~C 64 56.71 74.97 4.51 55.97 75.52 4.90 56.34 73.65 2.41 56.59 73.45 1.24 56.96 74.85 3.09-999.99-999.99-999.99 1 0 10.07-999 ?-999 ?-999 ? O1 PEG C 115 mGLY~C 65 55.50 72.88 3.11 55.30 73.24 4.02 55.71 70.37 3.00 56.80 70.48 3.55 54.93 71.62 2.56-999.99-999.99-999.99 1 0 8.16-999 ?-999 ?-999 ? O1 PEG C 114 mVAL^C 66 55.12 69.19 2.78 54.19 69.29 2.41 56.66 67.54 1.86 56.24 67.63 0.73 55.76 67.90 3.04 54.70 66.75 3.30 3 0 5.30-999 ?-999 ?-999 ? O1 PEG C 114 mLYS^C 67 57.90 67.17 2.14 58.10 67.20 3.12 58.83 65.27 0.93 58.91 64.77 -0.20 58.90 66.77 1.13 60.32 67.17 1.60 2 0 5.31-999 ?-999 ?-999 ? C1 PEG C 114 mASP^C 68 58.72 64.54 2.02 58.64 65.07 2.86 58.18 62.53 3.27 58.07 63.24 4.26 58.72 63.10 1.96 60.15 62.57 1.70 2 0 -4.08-999 ?-999 ?-999 ? C1 PEG C 114s mILE^C 69 57.80 61.26 3.24 57.87 60.87 2.32 58.08 59.13 4.36 58.08 58.49 3.32 57.35 60.49 4.41 55.81 60.28 4.37 3 0 4.78-999 ?-999 ?-999 ? C2 PEG C 114 mGLN^C 70 58.70 58.74 5.47 58.54 59.34 6.24 59.24 56.87 6.88 58.74 57.54 7.82 59.52 57.54 5.55 60.99 57.91 5.55 2 0 7.15-999 ?-999 ?-999 ? C3 PEG C 114 mILE^C 71 59.57 55.57 6.94 59.83 55.18 6.06 60.98 54.69 8.75 61.88 54.28 8.02 59.55 54.79 8.18 58.96 53.37 7.91 3 0 9.37-999 ?-999 ?-999 ? C2 PEG C 116 mGLU^C 72 61.19 55.06 10.02 60.38 55.48 10.43 62.53 53.65 11.61 63.62 53.17 11.90 62.47 54.88 10.73 62.76 56.04 11.68 2 0 10.65-999 ?-999 ?-999 ? C2 PEG C 116 mGLU^C 73 61.40 53.22 12.15 60.59 53.74 11.87 60.09 51.26 12.85 59.02 51.84 12.66 61.36 52.08 13.07 61.35 52.58 14.51 2 0 -11.21-999 ?-999 ?-999 ? C1 PEG C 118s mLYS^C 74 60.22 49.94 12.89 61.17 49.65 13.04 59.23 47.95 13.82 60.30 47.37 14.00 59.13 48.99 12.72 59.25 48.18 11.41 2 0 8.56-999 ?-999 ?-999 ? C1 PEG C 119 mTHR^C 75 58.13 47.70 14.52 57.44 48.43 14.44 56.59 45.92 14.93 55.55 46.51 15.26 57.94 46.50 15.31 57.99 46.81 16.81 2 0 -4.94-999 ?-999 ?-999 ? C1 PEG C 119s mILE^C 76 56.60 44.79 14.22 57.50 44.35 14.19 55.39 42.74 13.69 56.43 42.08 13.46 55.41 44.26 13.55 55.43 44.55 12.02 3 0 4.88-999 ?-999 ?-999 ? O1 PEG C 119 mASN~C 77 54.23 42.18 14.03 53.55 42.84 14.35 52.74 40.37 13.15 52.28 41.20 12.40 54.01 40.72 13.95 54.09 40.09 15.35 2 0 4.72-999 ?-999 ?-999 ? C2 PEG C 119 mLYS~C 78 52.24 39.13 13.25 52.79 38.53 13.82 49.80 39.69 12.70 49.07 39.97 11.71 50.99 38.71 12.56 50.55 37.31 13.06 2 0 8.22-999 ?-999 ?-999 ? C2 PEG C 119 mASP~C 79 49.60 40.22 13.91 50.31 40.04 14.58 48.53 42.41 14.79 47.53 43.04 15.09 48.38 41.01 14.18 47.36 40.17 14.98 2 0 7.91-999 ?-999 ?-999 ? C2 PEG C 118 mSER^C 80 49.77 42.89 14.94 50.50 42.31 14.60 51.26 44.83 15.17 52.23 44.14 14.86 49.97 44.19 15.57 49.94 44.03 17.09 2 0 4.88-999 ?-999 ?-999 ? C2 PEG C 118 mALA^C 81 51.27 46.16 15.20 50.45 46.59 15.57 52.56 48.25 15.44 51.56 48.89 15.82 52.40 46.91 14.71 52.26 47.13 13.19 2 0 4.53-999 ?-999 ?-999 ? C2 PEG C 118 mLYS^C 82 53.81 48.65 15.63 54.50 47.95 15.43 55.26 50.43 15.13 56.27 49.72 14.92 54.18 49.94 16.08 54.69 49.85 17.53 2 0 4.85-999 ?-999 ?-999 ? C1 PEG C 118 mILE^C 83 55.05 51.64 14.57 54.35 52.18 15.04 56.10 53.58 13.54 55.20 54.39 13.64 55.79 52.12 13.40 55.03 51.95 12.04 3 0 8.46-999 ?-999 ?-999 ? C1 PEG C 118 mARG^C 84 57.38 53.94 13.53 58.04 53.19 13.42 57.78 55.88 12.28 58.63 55.43 11.47 57.74 55.34 13.68 59.06 55.54 14.36 2 0 7.04-999 ?-999 ?-999 ? O2 PEG C 116 mVAL^C 85 56.87 56.80 12.00 56.23 57.00 12.74 57.47 58.85 10.81 57.15 59.62 11.72 56.81 57.46 10.70 55.37 57.62 10.18 3 0 -4.96-999 ?-999 ?-999 ? C2 PEG C 116s mLEU^C 86 58.39 59.13 9.89 58.54 58.37 9.26 58.55 61.26 8.70 58.45 60.80 7.57 59.12 60.41 9.80 60.58 60.11 9.43 3 0 5.49-999 ?-999 ?-999 ? C2 PEG C 116 mVAL^C 87 58.20 62.52 9.01 58.29 62.75 9.98 58.89 64.44 7.81 59.36 65.05 8.77 57.74 63.46 8.01 56.45 64.17 8.44 3 0 -5.03-999 ?-999 ?-999 ? O1 PEG C 116s mLEU^C 88 59.34 64.53 6.55 58.90 63.90 5.92 59.66 66.60 5.42 58.84 66.38 4.51 60.36 65.44 6.12 61.33 64.73 5.18 3 0 8.26-999 ?-999 ?-999 ? O1 PEG C 116 mPHE^C 89 59.96 67.81 5.87 60.64 67.81 6.60 60.33 69.75 4.44 61.56 69.63 4.52 59.36 69.01 5.36 58.95 69.94 6.49 3 0 9.05-999 ?-999 ?-999 ? O1 PEG C 114 mASN~C 90 59.75 70.54 3.57 58.75 70.60 3.68 61.40 72.36 3.14 62.28 72.82 2.41 60.50 71.26 2.57 59.56 71.86 1.52 2 0 9.97-999 ?-999 ?-999 ? O1 PEG C 114 mASN~C 91 61.23 72.76 4.42 60.41 72.42 4.88 63.39 72.92 5.66 64.16 73.53 6.34 62.20 73.65 5.04 61.55 74.60 6.07 2 0 9.85-999 ?-999 ?-999 ? O4 PGE D 115 mASP~C 92 63.48 71.62 5.44 62.71 71.27 4.91 64.49 70.34 7.38 65.44 69.71 7.89 64.56 70.77 5.90 65.94 71.36 5.58 2 0 9.46-999 ?-999 ?-999 ? O4 PGE D 115 mASN~C 93 63.39 70.69 8.07 62.79 71.35 7.61 62.33 68.87 9.20 61.53 68.76 8.25 63.12 70.15 9.40 62.24 71.06 10.23 2 0 -6.09-999 ?-999 ?-999 ? O4 PGE D 115s mASN^C 94 62.49 67.93 10.12 63.17 68.16 10.82 60.99 66.43 11.39 61.43 66.92 12.42 61.74 66.67 10.08 62.70 65.50 9.89 2 0 7.19-999 ?-999 ?-999 ? C6 PGE D 115 mGLN^C 95 59.92 65.64 11.38 59.65 65.32 10.47 58.70 63.85 12.51 58.35 63.38 11.42 59.21 65.29 12.63 58.04 66.23 12.93 2 0 -4.45-999 ?-999 ?-999 ? O1 PEG C 116s mSER^C 96 58.73 63.14 13.61 59.02 63.64 14.42 57.48 61.38 14.77 57.54 62.04 15.78 58.35 61.73 13.60 59.60 60.86 13.59 2 0 4.16-999 ?-999 ?-999 ? O1 PEG C 116 mSER^C 97 56.72 60.30 14.65 56.81 59.83 13.77 55.43 58.40 15.49 55.48 57.92 14.34 55.83 59.86 15.73 54.58 60.74 15.77 2 0 -4.39-999 ?-999 ?-999 ? C2 PEG C 116s mASN^C 98 55.03 57.73 16.56 55.05 58.26 17.42 53.15 56.23 15.94 52.29 57.02 16.35 54.60 56.34 16.45 54.81 55.61 17.78 2 0 5.76-999 ?-999 ?-999 ? C4 PEG C 116 mVAL^C 99 52.92 55.32 14.97 53.75 54.98 14.52 51.43 53.47 15.10 52.29 52.63 14.80 51.57 54.89 14.61 51.30 54.90 13.09 3 0 -3.84-999 ?-999 ?-999 ? O1 PEG C 117s mPHE^C 100 50.39 53.22 15.90 49.87 54.03 16.17 48.91 51.34 15.51 47.93 52.07 15.24 50.05 51.86 16.34 49.62 51.85 17.80 3 0 -4.01-999 ?-999 ?-999 ? O1 PEG C 117s mLEU^C 101 48.95 50.03 15.24 49.68 49.53 15.71 47.78 47.93 14.81 48.62 47.33 15.45 48.03 49.36 14.35 48.63 49.31 12.91 3 0 6.62-999 ?-999 ?-999 ? O1 PEG C 117 mALA^C 102 46.62 47.40 14.44 46.02 48.02 13.94 45.48 45.49 13.53 44.85 46.25 12.81 46.24 46.05 14.73 45.35 46.02 15.95 2 0 7.98-999 ?-999 ?-999 ? O1 PEG C 118 mLYS^C 103 45.56 44.18 13.34 46.15 43.72 14.00 43.72 42.74 12.98 43.95 41.93 13.86 44.87 43.46 12.28 45.82 42.47 11.57 2 0 11.00-999 ?-999 ?-999 ? C2 PEG C 118 mLYS^C 104 42.50 43.12 12.65 42.49 43.93 12.06 40.47 42.26 11.82 40.45 43.16 10.95 41.28 42.47 13.09 40.49 43.37 14.03 2 0 13.69-999 ?-999 ?-999 ? O1 PEG C 118 mASP~C 105 39.83 41.08 11.71 40.02 40.43 12.44 39.67 40.93 9.23 39.16 41.55 8.29 38.92 40.79 10.58 37.69 41.74 10.67 2 0 11.18-999 ?-999 ?-999 ? O2 PEG B 114 mARG~C 106 40.90 40.40 9.17 41.17 39.96 10.02 42.26 41.88 7.48 43.07 41.94 6.56 41.76 40.47 7.97 41.12 39.72 6.77 2 0 11.52-999 ?-999 ?-999 ? O2 PEG B 114 mLYS^C 107 41.85 43.00 8.10 41.23 42.82 8.85 43.07 45.04 8.79 42.69 44.92 9.94 42.30 44.35 7.66 41.10 45.22 7.27 2 0 14.15-999 ?-999 ?-999 ? C3 PEG B 114 mTRP^C 108 44.16 45.75 8.46 44.44 45.65 7.51 44.13 47.92 9.67 43.69 48.56 8.70 44.86 46.59 9.44 46.28 46.91 8.97 3 0 12.07-999 ?-999 ?-999 ? O1 PEG C 117 mLEU^C 109 44.03 48.34 10.94 44.38 47.68 11.61 44.40 50.31 12.30 45.16 49.63 13.00 43.46 49.62 11.35 42.11 49.41 12.03 3 0 9.42-999 ?-999 ?-999 ? O1 PEG C 117 mVAL^C 110 44.38 51.65 12.31 43.82 52.07 11.60 44.40 52.31 14.61 43.15 52.31 14.65 45.12 52.42 13.27 45.23 53.94 12.86 3 0 -5.71-999 ?-999 ?-999 ? O1 PEG C 117s mLEU^C 111 45.17 52.22 15.70 46.12 51.99 15.50 44.93 53.88 17.59 45.92 54.50 17.19 44.63 52.43 17.06 45.17 51.40 18.01 3 0 -4.91-999 ?-999 ?-999 ? O1 PEG C 117s mLEU~C 112 44.08 54.41 18.46 43.23 53.89 18.59 45.32 55.34 20.31 45.10 54.38 21.02 44.36 55.65 19.17 43.09 56.26 19.73 3 0 4.75-999 ?-999 ?-999 ? O1 PEG C 117 mLYS~C 113 46.38 56.15 20.47 46.46 56.84 19.76 46.64 56.43 22.91 47.26 56.37 23.99 47.32 56.01 21.60 48.58 56.92 21.45 2 0 5.01-999 ?-999 ?-999 ? O1 PEG C 117 mSER~D 6 82.37 72.76 24.50 82.19 72.05 25.19 83.48 73.37 22.23 84.27 74.15 21.70 82.63 73.82 23.46 83.27 75.05 24.12 2 0 15.86-999 ?-999 ?-999 ? C5 PGE D 116 mASN~D 7 83.33 72.11 21.82 83.20 71.44 22.55 81.92 72.05 19.82 80.96 72.25 20.61 83.36 71.78 20.39 83.98 70.38 20.13 2 0 14.38-999 ?-999 ?-999 ? O4 PEG D 114 mPRO~D 8 81.77 72.13 18.48 82.54 71.86 17.91 79.29 71.68 18.20 78.16 72.16 18.20 80.50 72.60 17.97 80.77 72.82 16.47 3 0 11.09-999 ?-999 ?-999 ? O4 PEG D 114 mGLU~D 9 79.54 70.38 18.42 80.51 70.13 18.32 77.88 69.68 20.12 76.65 69.60 20.27 78.50 69.42 18.75 79.04 67.98 18.76 2 0 11.88-999 ?-999 ?-999 ? O2 PGE D 115 mASP~D 10 78.74 69.96 21.10 79.70 70.00 20.83 77.59 71.51 22.54 76.54 71.61 23.18 78.29 70.18 22.47 79.45 70.07 23.47 2 0 11.29-999 ?-999 ?-999 ? C4 PGE D 116 mLEU~D 11 78.11 72.49 21.82 78.97 72.27 21.36 76.06 73.64 21.10 75.09 74.25 21.57 77.44 73.79 21.73 78.26 74.79 20.93 3 0 10.85-999 ?-999 ?-999 ? C2 PGE D 115 mALA~D 12 75.94 72.81 20.06 76.77 72.28 19.85 73.57 72.08 20.19 72.45 72.55 20.21 74.66 72.72 19.32 74.81 71.97 18.01 2 0 7.54-999 ?-999 ?-999 ? C2 PGE D 115 mLYS~D 13 73.96 71.04 20.93 74.91 70.77 20.77 72.69 71.19 23.08 71.50 71.18 23.49 73.11 70.34 21.87 73.76 69.04 22.33 2 0 7.75-999 ?-999 ?-999 ? C3 PGE D 115 mASN~D 14 73.65 71.90 23.66 74.56 71.74 23.27 72.50 74.01 24.33 71.58 74.40 25.05 73.38 72.84 24.75 74.69 73.31 25.39 2 0 8.01-999 ?-999 ?-999 ? C3 PGE D 116 mPHE~D 15 72.76 74.56 23.15 73.60 74.23 22.71 70.44 75.11 22.44 69.52 75.87 22.73 71.89 75.57 22.58 72.41 75.97 21.21 3 0 6.98-999 ?-999 ?-999 ? C2 PGE D 115 mTHR~D 16 70.26 73.88 21.97 71.12 73.41 21.77 68.25 73.00 23.13 67.12 73.44 23.34 68.94 73.25 21.78 69.07 71.97 20.97 2 0 -4.83-999 ?-999 ?-999 ? C2 PGE D 115s mLYS~D 17 68.96 72.35 24.05 69.81 71.96 23.69 68.01 73.55 25.98 66.86 73.65 26.42 68.50 72.23 25.44 69.61 71.71 26.32 2 0 5.26-999 ?-999 ?-999 ? C2 PGE D 116 mASP~D 18 68.85 74.58 25.93 69.72 74.40 25.48 67.28 76.50 25.81 66.40 77.04 26.47 68.45 75.85 26.51 69.65 76.80 26.62 2 0 8.00-999 ?-999 ?-999 ? C2 PGE D 116 mLEU~D 19 67.23 76.37 24.49 68.03 75.94 24.07 64.79 76.24 24.27 63.88 76.99 24.63 66.10 76.83 23.73 66.30 76.49 22.23 3 0 7.12-999 ?-999 ?-999 ? C2 PGE D 115 mTYR~D 20 64.72 74.90 24.34 65.58 74.44 24.11 63.16 74.35 26.21 61.99 74.25 26.58 63.49 74.20 24.72 63.51 72.69 24.28 3 0 -7.88-999 ?-999 ?-999 ? C2 PGE D 116s mSER~D 21 64.17 74.61 27.05 65.07 74.59 26.62 63.45 76.36 28.73 63.02 76.70 29.83 63.93 74.89 28.48 65.20 74.65 29.26 2 0 7.03-999 ?-999 ?-999 ? C1 PGE D 116 mGLY~D 22 63.51 77.22 27.73 63.86 76.81 26.89 64.16 79.61 28.46 63.87 80.79 28.76 63.09 78.65 27.91-999.99-999.99-999.99 1 0 10.93-999 ?-999 ?-999 ? C1 PGE D 116 mASP~D 23 65.40 79.14 28.54 65.52 78.21 28.21 67.03 80.96 28.06 68.06 80.72 27.40 66.48 79.96 29.09 67.58 79.03 29.63 2 0 11.73-999 ?-999 ?-999 ? C2 PGE D 116 mTHR~D 24 66.34 82.09 27.96 65.60 82.16 28.64 68.00 83.74 27.15 68.66 84.04 26.17 66.62 83.14 26.98 65.57 84.25 27.09 2 0 13.20-999 ?-999 ?-999 ? C2 PGE D 115 mLYS~D 25 68.43 83.88 28.40 67.78 83.56 29.09 70.85 83.53 28.25 71.77 84.01 27.59 69.73 84.44 28.72 69.85 84.79 30.22 2 0 15.48-999 ?-999 ?-999 ? C2 PGE D 115 mSER~D 26 70.77 82.22 28.53 69.98 81.93 29.07 71.76 81.25 26.48 72.81 81.26 25.83 71.80 81.32 28.04 71.64 79.92 28.61 2 0 13.56-999 ?-999 ?-999 ? C2 PGE D 115 mVAL~D 27 70.57 81.23 25.91 69.80 81.28 26.55 71.20 82.28 23.79 72.06 82.04 22.91 70.44 81.14 24.45 68.99 81.19 23.96 3 0 10.36-999 ?-999 ?-999 ? C2 PGE D 115 mMETD 28 70.89 83.50 24.24 70.15 83.51 24.91 73.08 84.60 23.86 73.79 85.05 22.95 71.57 84.72 23.79 71.14 85.96 24.61 2 0 12.82-999 ?-999 ?-999 ? C1 PGE D 115 mSER~D 29 73.59 83.97 24.91 72.92 83.58 25.54 75.73 82.97 24.03 76.94 83.13 23.85 75.03 83.87 25.08 75.38 83.41 26.50 2 0 14.46-999 ?-999 ?-999 ? C2 PGE D 115 mTYR~D 30 75.00 82.07 23.35 74.05 82.02 23.66 75.58 81.89 20.88 76.24 81.38 19.99 75.55 81.23 22.26 74.76 79.92 22.04 3 0 11.72-999 ?-999 ?-999 ? C2 PGE D 115 mILE~D 31 74.85 82.97 20.69 74.50 83.38 21.53 75.69 84.42 18.89 76.21 85.17 19.69 74.58 83.48 19.34 73.20 84.18 19.30 3 0 11.35-999 ?-999 ?-999 ? C1 PGE D 115 mASP~D 32 76.04 84.36 17.60 75.63 83.61 17.09 76.23 86.68 16.75 75.43 86.75 15.84 76.95 85.34 17.03 77.55 84.81 15.74 2 0 11.14-999 ?-999 ?-999 ? C2 PEG D 114 mLEU~D 33 76.56 87.72 17.51 77.22 87.50 18.23 76.99 90.07 16.69 76.78 91.29 16.79 75.99 89.06 17.30 75.47 89.61 18.64 3 0 13.38-999 ?-999 ?-999 ? C2 PEG D 114 mSER~D 34 78.04 89.58 16.04 78.09 88.59 15.97 78.49 91.35 14.31 78.93 92.48 14.12 79.03 90.50 15.48 80.31 89.75 15.07 2 0 13.03-999 ?-999 ?-999 ? C2 PEG D 114 mGLU~D 35 77.51 90.82 13.56 77.28 89.88 13.80 75.88 92.65 13.02 75.70 93.69 12.40 76.85 91.58 12.48 76.13 90.65 11.50 2 0 12.13-999 ?-999 ?-999 ? O1 PEG D 114 mALA~D 36 75.26 92.39 14.17 75.45 91.48 14.55 75.15 94.55 15.38 75.32 94.66 16.60 74.38 93.34 14.82 73.60 92.64 15.93 2 0 14.85-999 ?-999 ?-999 ? O1 PEG D 114 mLYS~D 37 75.57 95.46 14.49 75.19 95.31 13.57 75.83 97.74 15.60 76.48 98.33 16.45 76.50 96.57 14.83 77.27 97.09 13.59 2 0 17.56-999 ?-999 ?-999 ? O1 PEG D 114 mSER~D 38 74.56 98.04 15.34 74.16 97.49 14.62 72.98 98.61 17.24 72.72 97.41 17.38 73.84 99.11 16.08 72.96 99.92 15.13 2 0 20.41-999 ?-999 ?-999 ? O1 PEG D 114 mASP~D 39 72.52 99.56 18.04 72.88 100.46 17.82 70.26 98.70 18.64 69.80 97.69 19.19 71.57 99.29 19.13 71.29 100.55 19.96 2 0 22.48-999 ?-999 ?-999 ? O1 PEG D 114 mGLU~D 40 69.68 99.29 17.60 70.17 100.08 17.24 68.50 97.37 16.50 67.55 96.62 16.64 68.40 98.79 17.08 67.75 99.72 16.07 2 0 21.74-999 ?-999 ?-999 ? O1 PEG D 114 mGLU~D 41 69.63 97.01 15.90 70.28 97.76 15.78 69.97 94.63 16.62 69.42 93.51 16.57 69.86 95.61 15.44 71.09 95.52 14.55 2 0 17.91-999 ?-999 ?-999 ? O1 PEG D 114 mLYS~D 42 70.69 95.04 17.67 71.10 95.94 17.56 69.49 93.95 19.56 69.11 92.83 19.86 70.84 94.18 18.88 71.86 94.78 19.87 2 0 18.67-999 ?-999 ?-999 ? O1 PEG D 114 mTHR~D 43 68.78 95.04 19.79 69.31 95.87 19.61 66.48 94.14 19.41 65.78 93.29 19.96 67.39 95.03 20.25 66.85 96.47 20.26 2 0 20.13-999 ?-999 ?-999 ? C1 PGE D 115 mPHE~D 44 66.51 94.32 18.08 67.11 95.05 17.77 65.98 91.99 17.48 65.02 91.22 17.70 65.72 93.46 17.20 65.96 93.73 15.69 3 0 18.25-999 ?-999 ?-999 ? C1 PGE D 115 mVAL~D 45 67.27 91.60 17.49 67.94 92.33 17.37 67.18 89.69 19.03 66.65 88.56 19.15 67.62 90.20 17.66 69.14 89.90 17.51 3 0 14.96-999 ?-999 ?-999 ? C1 PGE D 115 mSER~D 46 67.41 90.51 20.06 67.85 91.37 19.80 65.50 89.88 21.50 65.06 88.86 22.01 67.01 90.14 21.43 67.43 91.23 22.42 2 0 15.73-999 ?-999 ?-999 ? C1 PGE D 115 mASP~D 47 64.74 90.79 20.89 65.27 91.53 20.47 62.83 89.41 20.16 62.08 88.62 20.72 63.26 90.71 20.85 62.70 91.96 20.13 2 0 16.61-999 ?-999 ?-999 ? C1 PGE D 115 mLYS~D 48 63.35 89.17 18.96 64.01 89.85 18.66 63.36 86.70 18.84 62.56 85.79 18.92 62.96 88.00 18.16 63.55 88.09 16.74 2 0 13.58-999 ?-999 ?-999 ? C1 PGE D 115 mILE~D 49 64.58 86.64 19.37 65.14 87.44 19.19 64.21 85.25 21.41 63.88 84.11 21.73 65.03 85.47 20.15 66.58 85.53 20.47 3 0 11.16-999 ?-999 ?-999 ? C1 PGE D 115 mTHR~D 50 63.83 86.32 22.10 64.23 87.18 21.77 61.61 85.51 22.81 61.14 84.58 23.48 62.91 86.21 23.25 62.62 87.58 23.88 2 0 13.74-999 ?-999 ?-999 ? C1 PGE D 115 mGLN~D 51 61.07 85.91 21.65 61.60 86.62 21.19 59.98 83.87 20.71 59.16 83.02 21.05 59.80 85.32 21.12 59.29 86.11 19.89 2 0 12.09-999 ?-999 ?-999 ? C1 PEG C 115 mVAL~D 52 61.07 83.58 19.99 61.65 84.37 19.80 61.59 81.28 20.70 61.11 80.14 20.68 61.35 82.22 19.52 62.56 82.16 18.53 3 0 9.03-999 ?-999 ?-999 ? C4 PEG C 115 mVAL~D 53 62.28 81.76 21.72 62.63 82.69 21.59 61.18 80.71 23.66 60.85 79.55 23.91 62.49 80.98 22.92 63.55 81.59 23.84 3 0 10.08-999 ?-999 ?-999 ? C1 PGE D 115 mALA~D 54 60.43 81.75 23.98 60.85 82.63 23.75 58.21 80.56 23.90 57.58 79.71 24.57 59.10 81.59 24.61 58.37 82.93 24.71 2 0 11.97-999 ?-999 ?-999 ? C1 PEG C 115 mGLU~D 55 58.16 80.60 22.57 58.77 81.26 22.12 57.84 78.31 21.74 57.09 77.33 21.89 57.24 79.71 21.87 56.68 80.31 20.59 2 0 8.41-999 ?-999 ?-999 ? C1 PEG C 115 mASN~D 56 59.16 78.19 21.55 59.65 79.04 21.41 59.65 76.17 22.96 59.37 74.97 23.03 59.76 76.85 21.57 61.18 76.83 20.94 2 0 7.26-999 ?-999 ?-999 ? O2 PEG C 115 mALA~D 57 59.77 76.92 24.05 60.03 77.87 23.89 58.07 75.90 25.54 57.83 74.79 26.02 59.53 76.34 25.37 59.91 77.28 26.48 2 0 10.54-999 ?-999 ?-999 ? O2 PEG C 115 mALA~D 58 57.11 76.75 25.14 57.44 77.64 24.85 55.42 75.02 24.40 54.72 74.15 24.90 55.67 76.35 25.16 54.79 77.46 24.61 2 0 10.39-999 ?-999 ?-999 ? O2 PEG C 115 mLYS~D 59 56.04 74.88 23.21 56.56 75.68 22.91 56.48 72.48 23.25 55.74 71.51 23.41 55.97 73.67 22.43 56.73 73.80 21.10 2 0 7.35-999 ?-999 ?-999 ? O2 PEG C 115 mALA~D 60 57.69 72.60 23.79 58.15 73.44 23.54 57.35 71.16 25.80 57.23 69.96 26.08 58.28 71.59 24.68 59.57 72.08 25.30 2 0 9.44-999 ?-999 ?-999 ? C1 PGE D 116 mLYS~D 61 56.73 72.12 26.48 56.96 73.05 26.19 54.58 71.02 26.98 54.20 69.99 27.52 55.78 71.78 27.55 55.31 73.03 28.32 2 0 -10.73-999 ?-999 ?-999 ? C1 PGE D 116s mARG~D 62 54.06 71.49 25.84 54.50 72.33 25.52 53.20 69.35 24.73 52.27 68.56 24.69 52.94 70.83 25.14 52.51 71.67 23.92 2 0 11.35-999 ?-999 ?-999 ? O2 PEG C 115 mMETD 63 54.47 68.99 24.48 55.12 69.74 24.59 55.33 66.83 25.28 55.99 65.78 25.13 54.86 67.63 24.08 56.05 67.68 23.11 2 0 11.13-999 ?-999 ?-999 ? O2 PEG C 115 mGLY~D 64 55.07 67.32 26.49 54.53 68.16 26.49 56.99 66.82 28.07 57.47 66.11 28.93 55.54 66.65 27.69-999.99-999.99-999.99 1 0 10.42-999 ?-999 ?-999 ? C1 PGE D 116 mGLY~D 65 57.68 67.79 27.47 57.15 68.32 26.80 60.03 67.22 26.91 59.60 66.27 26.25 59.09 68.04 27.77-999.99-999.99-999.99 1 0 6.81-999 ?-999 ?-999 ? C1 PGE D 116 mVAL^D 66 61.30 67.62 26.92 61.46 68.41 27.52 62.90 65.74 26.86 63.25 65.79 28.05 62.38 66.98 26.14 63.55 67.97 25.92 3 0 -4.78-999 ?-999 ?-999 ? C1 PGE D 116s mLYS^D 67 62.93 64.63 26.15 62.57 64.72 25.22 64.95 63.23 26.48 65.67 62.71 27.33 63.44 63.38 26.70 62.69 62.19 26.08 2 0 5.64-999 ?-999 ?-999 ? O2 PGE D 116 mASP^D 68 65.43 63.63 25.31 64.75 64.06 24.71 67.14 64.33 23.78 66.21 64.70 23.06 66.83 63.44 24.95 67.06 61.98 24.54 2 0 4.24-999 ?-999 ?-999 ? C4 PGE D 116 mILE^D 69 68.40 64.69 23.64 68.99 64.40 24.40 70.09 64.75 21.89 71.02 64.44 22.60 68.90 65.45 22.48 69.33 66.86 22.87 3 0 5.15-999 ?-999 ?-999 ? C4 PGE D 116 mGLN^D 70 70.06 64.52 20.57 69.27 64.94 20.12 71.44 64.35 18.56 70.70 65.15 18.06 71.09 63.71 19.88 70.58 62.31 19.58 2 0 8.13-999 ?-999 ?-999 ? C4 PGE D 116 mILE^D 71 72.58 63.95 18.00 73.07 63.25 18.52 72.88 63.40 15.71 73.26 62.24 15.96 73.06 64.49 16.74 74.53 64.96 16.82 3 0 9.45-999 ?-999 ?-999 ? C4 PGE D 115 mGLU^D 72 72.31 63.77 14.56 72.09 64.75 14.51 72.99 62.90 12.33 73.20 61.88 11.65 72.04 62.83 13.48 70.64 63.08 12.87 2 0 10.54-999 ?-999 ?-999 ? C4 PGE D 115 mGLU^D 73 73.43 64.11 12.01 73.07 64.84 12.59 75.22 65.52 11.36 74.83 66.26 12.23 74.35 64.37 10.91 73.60 64.83 9.66 2 0 12.07-999 ?-999 ?-999 ? C4 PGE D 115 mLYS^D 74 76.39 65.65 10.77 76.60 64.95 10.10 78.29 66.93 10.00 78.73 65.97 9.39 77.28 66.75 11.10 77.97 66.55 12.47 2 0 10.46-999 ?-999 ?-999 ? O4 PEG D 114 mTHR^D 75 78.65 68.18 9.74 78.11 68.87 10.23 80.45 69.61 9.61 79.86 70.67 9.89 79.70 68.54 8.86 79.18 69.08 7.52 2 0 8.35-999 ?-999 ?-999 ? O4 PEG D 114 mILE^D 76 81.71 69.34 9.97 82.05 68.45 9.67 83.81 70.52 9.97 84.49 69.56 9.61 82.51 70.28 10.72 82.81 69.75 12.15 3 0 8.26-999 ?-999 ?-999 ? O4 PEG D 114 mASN~D 77 84.08 71.80 9.68 83.32 72.42 9.86 86.05 73.14 10.17 85.54 73.32 11.28 85.37 72.24 9.14 85.25 72.87 7.73 2 0 8.61-999 ?-999 ?-999 ? O4 PEG D 114 mLYS~D 78 87.23 73.67 9.85 87.53 73.48 8.91 87.20 75.65 11.40 87.32 75.96 12.60 88.00 74.46 10.83 89.40 74.91 10.34 2 0 10.54-999 ?-999 ?-999 ? O4 PEG D 114 mASP~D 79 86.38 76.30 10.59 86.33 75.94 9.66 84.13 77.52 10.77 83.49 78.57 10.93 85.62 77.47 11.10 86.34 78.79 10.73 2 0 7.66-999 ?-999 ?-999 ? C3 PEG D 114 mSER^D 80 83.55 76.40 10.36 84.17 75.65 10.15 81.60 74.92 10.44 82.36 73.92 10.25 82.10 76.35 10.26 81.62 76.96 8.95 2 0 -4.64-999 ?-999 ?-999 ? O4 PEG D 114s mALA^D 81 80.34 74.82 10.89 79.86 75.68 11.04 78.23 73.61 10.84 77.62 74.68 10.92 79.73 73.54 11.12 79.99 73.06 12.55 2 0 -4.76-999 ?-999 ?-999 ? O4 PEG D 114s mLYS^D 82 77.68 72.49 10.42 78.35 71.77 10.25 75.97 70.98 10.96 76.57 69.99 10.61 76.23 72.30 10.24 75.90 72.21 8.76 2 0 5.29-999 ?-999 ?-999 ? O4 PEG D 114 mILE^D 83 75.18 71.02 12.02 74.81 71.94 12.22 73.33 69.64 12.84 72.59 70.57 13.14 74.87 69.86 12.83 75.42 70.06 14.26 3 0 9.00-999 ?-999 ?-999 ? O4 PEG D 114 mARG^D 84 72.86 68.46 12.41 73.55 67.84 12.05 71.20 67.63 13.90 71.69 66.53 14.25 71.43 68.15 12.50 70.96 67.12 11.47 2 0 7.40-999 ?-999 ?-999 ? C4 PGE D 115 mVAL^D 85 70.45 68.39 14.70 70.13 69.24 14.28 68.74 67.36 16.12 67.79 67.97 15.61 70.14 67.99 16.07 70.12 69.15 17.03 3 0 -5.03-999 ?-999 ?-999 ? C4 PGE D 115s mLEU^D 86 68.65 66.14 16.67 69.53 65.72 16.89 66.96 65.64 18.38 67.76 65.32 19.27 67.36 65.46 16.92 67.53 63.99 16.64 3 0 5.53-999 ?-999 ?-999 ? C4 PGE D 115 mVAL^D 87 65.74 66.14 18.61 65.28 66.45 17.79 64.04 65.19 20.05 63.16 65.09 19.18 65.14 66.23 19.94 64.54 67.60 20.22 3 0 5.63-999 ?-999 ?-999 ? C4 PGE D 115 mLEU^D 88 64.07 64.46 21.13 64.82 64.68 21.75 62.32 64.00 22.54 62.93 64.43 23.52 63.11 63.44 21.40 63.82 62.16 21.79 3 0 8.90-999 ?-999 ?-999 ? O2 PGE D 116 mPHE^D 89 61.00 64.07 22.38 60.67 63.74 21.50 59.51 63.39 24.14 59.42 62.27 23.59 60.11 64.56 23.42 59.00 65.44 22.81 3 0 8.92-999 ?-999 ?-999 ? C1 PGE D 116 mASN~D 90 59.09 63.63 25.39 59.18 64.58 25.68 57.26 62.02 25.69 56.96 60.88 25.94 58.54 62.58 26.23 58.31 63.06 27.67 2 0 9.60-999 ?-999 ?-999 ? C1 PGE D 116 mASN~D 91 56.52 62.79 24.91 56.85 63.73 24.80 55.64 61.29 23.12 54.73 60.84 22.46 55.34 62.25 24.27 54.38 63.37 23.85 2 0 10.87-999 ?-999 ?-999 ? O4 PEG C 116 mASP~D 92 56.93 61.02 22.86 57.56 61.59 23.38 57.45 60.59 20.48 57.83 59.90 19.55 57.39 60.02 21.90 56.54 58.71 21.99 2 0 9.88-999 ?-999 ?-999 ? O4 PEG C 116 mASN~D 93 57.12 61.86 20.30 56.66 62.26 21.09 58.85 63.09 19.05 59.37 63.42 20.09 57.40 62.59 19.05 56.54 63.85 18.90 2 0 7.33-999 ?-999 ?-999 ? O1 PEG C 116 mASN^D 94 59.46 63.16 17.87 58.90 62.82 17.12 60.81 64.71 16.60 60.09 64.55 15.62 60.82 63.67 17.72 61.83 62.60 17.27 2 0 7.98-999 ?-999 ?-999 ? O1 PEG C 116 mGLN^D 95 61.69 65.70 16.71 62.19 65.70 17.57 63.37 66.98 15.46 64.13 67.07 16.43 61.89 66.70 15.67 61.25 68.00 16.08 2 0 -4.78-999 ?-999 ?-999 ? C6 PGE D 115s mSER^D 96 63.76 67.17 14.20 63.05 67.04 13.51 65.21 68.75 12.98 64.28 69.04 12.20 65.13 67.53 13.89 65.89 66.38 13.26 2 0 4.27-999 ?-999 ?-999 ? C5 PGE D 115 mSER^D 97 66.32 69.49 13.13 66.91 69.20 13.88 68.14 70.90 12.39 68.79 70.42 13.30 66.64 70.61 12.26 65.84 71.86 12.64 2 0 -4.20-999 ?-999 ?-999 ? C5 PGE D 115s mASN^D 98 68.66 71.71 11.47 68.00 72.07 10.82 70.44 73.19 12.33 69.73 74.17 12.34 70.08 72.03 11.45 70.51 72.39 10.03 2 0 -5.03-999 ?-999 ?-999 ? O1 PGE D 115s mVAL^D 99 71.54 73.09 13.06 71.91 72.16 13.13 73.45 74.59 12.98 74.31 73.70 12.78 72.14 74.24 13.70 72.43 73.90 15.14 3 0 4.71-999 ?-999 ?-999 ? O1 PGE D 115 mPHE^D 100 73.58 75.87 12.59 72.78 76.44 12.80 75.66 77.15 12.89 75.18 78.00 13.63 74.77 76.39 11.91 74.40 77.31 10.75 3 0 4.90-999 ?-999 ?-999 ? C4 PEG D 114 mLEU^D 101 76.95 76.83 12.89 77.18 76.11 12.24 79.12 77.96 12.98 79.40 77.42 11.95 77.93 77.49 13.78 78.36 76.59 14.93 3 0 5.27-999 ?-999 ?-999 ? C4 PEG D 114 mALA^D 102 79.71 79.08 13.40 79.20 79.54 14.13 81.92 79.66 14.07 81.47 79.87 15.20 80.97 79.59 12.88 80.78 80.96 12.29 2 0 5.47-999 ?-999 ?-999 ? C3 PEG D 114 mLYS^D 103 83.22 79.46 13.83 83.41 79.03 12.95 84.79 81.20 14.37 85.46 81.29 13.38 84.25 79.84 14.81 85.39 78.78 14.90 2 0 8.83-999 ?-999 ?-999 ? C3 PEG D 114 mLYS^D 104 84.41 82.25 15.10 83.71 82.01 15.78 85.66 83.91 16.21 85.19 83.55 17.30 84.93 83.61 14.93 83.82 84.65 14.76 2 0 10.38-999 ?-999 ?-999 ? C3 PEG D 114 mASP~D 105 86.77 84.62 16.09 86.87 85.08 15.21 88.24 83.24 17.43 88.53 82.52 16.45 87.76 84.70 17.15 87.22 85.51 18.35 2 0 14.06-999 ?-999 ?-999 ? C3 PEG D 114 mARG~D 106 88.35 82.78 18.68 88.18 83.46 19.40 87.51 80.54 19.40 87.68 79.33 19.55 88.69 81.37 18.91 89.95 81.25 19.81 2 0 14.97-999 ?-999 ?-999 ? C3 PEG D 114 mLYS^D 107 86.31 81.14 19.55 86.32 82.11 19.28 84.06 80.10 18.98 83.75 80.90 18.10 85.10 80.47 20.07 84.39 81.27 21.20 2 0 13.78-999 ?-999 ?-999 ? C3 PEG D 114 mTRP^D 108 83.50 78.88 19.07 83.95 78.25 19.70 81.07 79.28 18.73 80.80 79.47 19.93 82.33 78.52 18.29 82.05 77.01 18.40 3 0 10.71-999 ?-999 ?-999 ? C4 PEG D 114 mLEU^D 109 80.28 79.70 17.75 80.61 79.48 16.83 77.96 79.97 17.09 78.23 79.69 15.93 79.04 80.41 18.03 79.26 81.92 17.91 3 0 9.86-999 ?-999 ?-999 ? C4 PEG D 114 mVAL^D 110 76.72 79.96 17.58 76.68 80.15 18.56 75.22 80.86 15.85 75.17 81.96 16.32 75.55 79.68 16.74 74.33 79.39 17.59 3 0 8.71-999 ?-999 ?-999 ? C4 PEG D 114 mLEU~D 111 75.01 80.60 14.56 75.19 79.65 14.31 73.02 81.62 13.53 72.37 80.56 13.63 74.56 81.60 13.60 75.11 81.29 12.21 3 0 -6.89-999 ?-999 ?-999 ? C1 PEG D 114s mLEU~D 112 72.47 82.81 13.34 73.11 83.57 13.46 70.88 82.79 11.48 71.45 83.55 10.69 71.04 82.99 13.00 70.57 84.37 13.43 3 0 8.22-999 ?-999 ?-999 ? C1 PEG D 114 mLYS~D 113 70.10 81.76 11.10 69.44 81.49 11.80 69.45 81.74 8.62 69.74 81.44 7.44 70.23 81.07 9.79 69.82 79.60 9.91 2 0 6.38-999 ?-999 ?-999 ? O1 PEG D 114