HEADER ISOMERASE 24-JUL-08 3DXO COMPND UNCHARACTERIZED SNOAL-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR. C58; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 GENE: 17739112, AGR_C_1349, ATU0744; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 42 8 HET MSE A 53 8 HET MSE B 1 13 HET MSE B 42 8 HET MSE B 53 8 HET PGE A 121 10 HET PEG A 122 7 HET PEG B 121 7 HET PEG B 122 7 HET PEG B 123 7 SITE 1 AC1 2 LEU A 41 LYS A 60 SITE 1 AC2 6 TYR A 11 TYR A 37 ASP A 39 PHE A 66 SITE 1 AC3 7 TYR B 11 TRP B 15 TYR B 37 ASP B 39 SITE 1 AC4 2 ALA B 56 LYS B 60 SITE 1 AC5 6 ASN A 20 GLU A 55 GLU B 18 ASN B 20 mMETA 1 12.65 73.60 1.27 13.56 73.64 1.69 10.50 74.80 0.99 9.94 75.45 0.08 11.31 73.56 0.65 10.59 72.32 1.13 2 0 17.71-999 ?-999 ?-999 ? O4 PEG B 121 mTHR.A 2 10.41 75.12 2.29 10.80 74.45 2.92 10.58 77.54 2.16 10.01 78.54 1.74 9.77 76.38 2.71 9.65 76.56 4.24 2 0 18.98-999 ?-999 ?-999 ? O4 PEG A 122 mGLN.A 3 11.91 77.43 2.18 12.26 76.60 2.60 12.32 78.71 0.16 12.22 79.86 -0.26 12.74 78.48 1.61 14.23 78.18 1.82 2 0 17.80-999 ?-999 ?-999 ? O4 PEG A 122 mHIS.A 4 12.00 77.64 -0.59 12.08 76.76 -0.12 10.13 78.41 -2.15 9.84 79.09 -3.13 11.55 77.80 -2.00 11.63 76.50 -2.81 3 0 14.78-999 ?-999 ?-999 ? O4 PEG A 122 mLEU.A 5 9.26 78.15 -1.19 9.61 77.58 -0.44 7.93 80.15 -0.94 7.24 80.93 -1.58 7.90 78.67 -1.24 6.99 77.93 -0.25 3 0 14.22-999 ?-999 ?-999 ? O4 PEG A 122 mTHR.A 6 8.73 80.55 0.05 9.20 79.80 0.51 9.42 82.76 -0.75 8.94 83.86 -1.03 8.90 81.95 0.42 9.87 82.05 1.61 2 0 14.59-999 ?-999 ?-999 ? O4 PEG A 122 mILE.A 7 10.40 82.22 -1.45 10.69 81.32 -1.11 9.91 83.03 -3.73 9.82 84.08 -4.37 10.97 82.88 -2.61 12.25 82.15 -3.09 3 0 12.02-999 ?-999 ?-999 ? O4 PEG A 122 mALA.A 8 9.11 81.99 -3.95 9.27 81.20 -3.36 7.08 83.13 -4.62 6.72 83.96 -5.49 8.07 82.05 -4.98 7.38 80.74 -5.12 2 0 9.39-999 ?-999 ?-999 ? O4 PEG A 122 mGLN.A 9 6.68 83.13 -3.34 7.11 82.41 -2.79 6.19 85.51 -2.86 5.43 86.38 -3.27 5.70 84.10 -2.81 5.30 83.79 -1.38 2 0 10.87-999 ?-999 ?-999 ? O4 PEG A 122 mTHR.A 10 7.44 85.73 -2.45 7.91 84.91 -2.13 8.09 87.58 -3.93 7.78 88.74 -4.23 8.04 87.07 -2.49 9.45 87.09 -1.90 2 0 11.15-999 ?-999 ?-999 ? O4 PEG A 122 mTYR.A 11 8.46 86.69 -4.83 8.66 85.78 -4.47 7.19 87.48 -6.80 7.09 88.53 -7.43 8.55 87.07 -6.22 9.16 85.94 -7.01 3 0 -7.59-999 ?-999 ?-999 ? O4 PEG A 122s mLEU.A 12 6.16 86.65 -6.61 6.39 85.83 -6.09 4.20 88.16 -6.44 3.46 88.87 -7.08 4.82 86.95 -7.12 3.90 85.73 -6.99 3 0 6.77-999 ?-999 ?-999 ? O4 PEG A 122 mALA.A 13 4.49 88.39 -5.16 5.10 87.70 -4.76 4.41 90.85 -5.12 3.64 91.86 -5.20 3.97 89.55 -4.41 4.46 89.53 -3.00 2 0 10.22-999 ?-999 ?-999 ? O4 PEG A 122 mALA.A 14 5.63 90.82 -5.67 6.13 89.97 -5.54 5.38 92.18 -7.67 5.12 93.33 -8.04 6.15 91.97 -6.39 7.62 91.81 -6.69 2 0 9.43-999 ?-999 ?-999 ? O4 PEG A 122 mTRP.A 15 5.01 91.09 -8.35 5.30 90.22 -7.94 2.76 91.57 -9.38 2.16 92.21 -10.22 4.23 91.20 -9.60 4.28 89.92 -10.42 3 0 6.66-999 ?-999 ?-999 ? C3 PEG A 122 mASN.A 16 2.19 91.17 -8.24 2.81 90.67 -7.63 0.57 92.77 -7.20 -0.56 93.15 -7.00 0.79 91.45 -7.93 0.24 90.31 -7.08 2 0 9.16-999 ?-999 ?-999 ? C3 PEG A 122 mGLU.A 17 1.63 93.43 -6.76 2.51 93.00 -6.96 0.87 95.78 -6.93 1.37 96.14 -8.02 1.48 94.69 -6.04 2.82 95.12 -5.42 2 0 12.11-999 ?-999 ?-999 ? C3 PEG A 122 mGLU.A 18 -0.23 96.28 -6.41 -0.46 95.88 -5.52 -0.44 98.69 -7.05 -0.58 99.38 -8.03 -1.05 97.28 -7.03 -2.41 97.27 -6.31 2 0 14.19-999 ?-999 ?-999 ? C3 PEG A 122 mASP~A 19 0.23 99.08 -5.97 0.23 98.38 -5.26 2.32 100.39 -6.36 3.14 99.61 -5.89 0.90 100.39 -5.80 1.01 100.63 -4.29 2 0 16.58-999 ?-999 ?-999 ? C3 PEG A 122 mASN~A 20 2.64 101.26 -7.33 1.91 101.89 -7.59 5.09 101.59 -6.95 6.18 101.02 -7.03 3.97 101.24 -7.93 4.03 102.09 -9.20 2 0 -14.37-999 ?-999 ?-999 ? O1 PGE A 121s mGLU~A 21 4.83 102.51 -6.02 3.94 102.96 -6.09 6.11 101.60 -4.11 7.27 101.26 -3.89 5.81 102.80 -4.99 5.36 103.89 -4.05 2 0 17.36-999 ?-999 ?-999 ? O1 PGE A 121 mARG~A 22 5.08 100.97 -3.57 4.18 101.34 -3.80 6.18 98.78 -3.46 7.07 98.13 -2.89 5.33 99.82 -2.71 4.01 99.24 -2.20 2 0 17.54-999 ?-999 ?-999 ? C3 PEG A 122 mARG~A 23 5.96 98.66 -4.75 5.26 99.29 -5.11 8.16 97.99 -5.68 8.98 97.09 -5.71 6.69 97.68 -5.55 6.09 97.62 -6.91 2 0 14.13-999 ?-999 ?-999 ? C3 PEG A 122 mARG~A 24 8.50 99.26 -5.80 7.76 99.92 -5.87 10.55 99.20 -4.50 11.63 98.67 -4.48 9.91 99.59 -5.82 10.15 101.05 -5.99 2 0 15.61-999 ?-999 ?-999 ? O1 PGE A 121 mHIS~A 25 9.87 99.48 -3.40 9.00 99.96 -3.54 10.53 97.56 -2.06 11.57 97.07 -1.62 10.39 99.11 -2.10 9.47 99.70 -1.01 3 0 17.89-999 ?-999 ?-999 ? O4 PEG A 122 mLEU~A 26 9.54 96.81 -2.55 8.78 97.33 -2.93 10.80 94.83 -3.34 11.60 94.02 -2.84 9.59 95.33 -2.52 8.28 94.66 -3.02 3 0 14.81-999 ?-999 ?-999 ? O4 PEG A 122 mVAL~A 27 10.93 95.32 -4.57 10.21 95.97 -4.83 13.37 95.33 -4.79 14.33 94.56 -4.77 12.05 94.92 -5.45 11.93 95.52 -6.86 3 0 13.25-999 ?-999 ?-999 ? O4 PEG A 122 mGLY~A 28 13.40 96.53 -4.23 12.57 97.07 -4.38 14.97 96.02 -2.36 16.15 95.77 -2.18 14.56 97.00 -3.45-999.99-999.99-999.99 1 0 16.93-999 ?-999 ?-999 ? O4 PEG A 122 mGLN~A 29 14.01 95.42 -1.65 13.08 95.70 -1.90 14.67 93.07 -1.16 15.71 92.54 -0.84 14.31 94.44 -0.59 13.13 94.27 0.35 2 0 17.25-999 ?-999 ?-999 ? O4 PEG A 122 mALA~A 30 13.82 92.50 -2.03 13.05 93.09 -2.28 15.12 90.99 -3.62 15.86 90.03 -3.59 14.04 91.15 -2.54 12.70 90.58 -3.04 2 0 14.18-999 ?-999 ?-999 ? O4 PEG A 122 mTRP^A 31 15.20 91.91 -4.57 14.55 92.66 -4.46 17.57 92.39 -5.42 17.75 93.32 -4.64 16.17 91.83 -5.68 15.60 92.56 -6.90 3 0 13.61-999 ?-999 ?-999 ? O4 PEG A 122 mALA^A 32 18.56 91.83 -6.11 18.28 91.07 -6.69 20.19 93.55 -6.91 19.45 93.78 -7.87 19.94 92.32 -6.00 20.93 91.19 -6.32 2 0 16.48-999 ?-999 ?-999 ? O4 PEG A 122 mGLU^A 33 21.24 94.32 -6.62 21.74 94.04 -5.80 22.08 95.01 -8.82 21.68 95.58 -9.84 21.60 95.48 -7.46 22.63 96.40 -6.76 2 0 18.70-999 ?-999 ?-999 ? O4 PEG A 122 mASN^A 34 22.90 93.97 -8.85 23.23 93.69 -7.94 22.28 92.20 -10.25 22.52 91.11 -9.72 23.28 93.30 -10.08 24.65 92.64 -9.98 2 0 18.44-999 ?-999 ?-999 ? O4 PEG A 122 mTHR^A 35 21.15 92.47 -10.91 21.09 93.41 -11.24 19.65 91.51 -12.58 19.67 92.57 -13.18 20.11 91.44 -11.13 18.91 91.61 -10.16 2 0 14.66-999 ?-999 ?-999 ? O4 PEG A 122 mARG^A 36 19.17 90.40 -13.12 19.07 89.64 -12.48 17.57 89.47 -14.72 17.42 88.43 -14.09 18.82 90.32 -14.53 20.00 89.67 -15.26 2 0 12.89-999 ?-999 ?-999 ? O4 PEG A 122 mTYR^A 37 16.66 89.93 -15.57 16.89 90.81 -15.99 15.27 89.01 -17.38 15.62 89.91 -18.17 15.43 89.19 -15.86 14.23 89.96 -15.29 3 0 -9.57-999 ?-999 ?-999 ? O4 PEG A 122s mVAL^A 38 14.77 87.85 -17.78 14.65 87.17 -17.05 13.35 86.51 -19.29 13.46 85.47 -18.63 14.42 87.61 -19.17 15.64 87.27 -20.08 3 0 8.41-999 ?-999 ?-999 ? O1 PEG A 122 mASP.A 39 12.32 86.79 -20.09 12.32 87.72 -20.45 11.03 85.95 -21.94 11.77 86.66 -22.63 11.27 85.82 -20.42 10.02 85.99 -19.53 2 0 -5.29-999 ?-999 ?-999 ? O1 PEG A 122s mPRO.A 40 10.03 85.25 -22.49 9.46 84.70 -21.88 9.38 86.72 -24.46 9.50 87.00 -25.65 9.86 85.37 -23.95 8.81 84.31 -24.28 3 0 6.11-999 ?-999 ?-999 ? O1 PEG A 122 mLEU.A 41 8.82 87.57 -23.59 8.80 87.23 -22.65 9.10 90.08 -23.58 8.93 91.14 -24.12 8.30 88.87 -24.02 6.91 89.03 -23.42 3 0 -4.99-999 ?-999 ?-999 ? O3 PGE A 121s mMETA 42 9.98 89.89 -22.61 10.17 88.93 -22.44 12.00 90.70 -21.35 12.42 89.54 -21.21 10.61 90.98 -21.85 9.86 91.06 -20.50 2 0 5.47-999 ?-999 ?-999 ? O4 PGE A 121 mGLN^A 43 12.65 91.79 -20.92 12.17 92.65 -21.11 14.12 92.98 -19.38 13.50 94.01 -19.64 13.92 91.72 -20.23 15.08 91.50 -21.22 2 0 7.60-999 ?-999 ?-999 ? O1 PGE A 121 mGLY^A 44 14.95 92.88 -18.36 15.33 91.97 -18.22 16.50 93.80 -16.67 16.89 92.64 -16.47 15.27 94.05 -17.52-999.99-999.99-999.99 1 0 8.63-999 ?-999 ?-999 ? O1 PGE A 121 mGLU^A 45 17.15 94.87 -16.23 16.81 95.75 -16.56 18.35 95.82 -14.26 18.05 96.99 -14.53 18.29 94.71 -15.31 19.63 94.44 -16.02 2 0 12.19-999 ?-999 ?-999 ? O1 PGE A 121 mGLY~A 46 18.69 95.42 -13.05 18.91 94.45 -12.98 17.40 96.43 -11.23 16.34 96.17 -11.80 18.74 96.34 -11.93-999.99-999.99-999.99 1 0 14.36-999 ?-999 ?-999 ? O1 PGE A 121 mGLN~A 47 17.44 96.84 -9.98 18.36 97.02 -9.63 15.24 97.96 -9.86 14.04 97.66 -9.93 16.23 97.01 -9.20 16.60 97.53 -7.83 2 0 14.57-999 ?-999 ?-999 ? O1 PGE A 121 mGLN~A 48 15.75 99.10 -10.33 16.73 99.20 -10.17 14.24 99.53 -12.21 13.02 99.58 -12.32 14.94 100.12 -10.99 15.82 101.27 -11.49 2 0 13.11-999 ?-999 ?-999 ? O1 PGE A 121 mGLY~A 49 15.05 98.97 -13.11 16.02 98.97 -12.84 13.57 97.35 -14.21 12.60 97.32 -14.95 14.62 98.41 -14.36-999.99-999.99-999.99 1 0 10.02-999 ?-999 ?-999 ? O1 PGE A 121 mILE~A 50 13.77 96.45 -13.26 14.61 96.57 -12.72 11.49 95.95 -12.51 10.42 95.56 -12.97 12.81 95.39 -13.04 13.41 94.29 -12.18 3 0 9.38-999 ?-999 ?-999 ? O1 PGE A 121 mALA~A 51 11.56 96.89 -11.57 12.49 97.08 -11.25 9.63 98.27 -12.24 8.39 98.21 -12.32 10.37 97.57 -11.07 10.74 98.56 -9.98 2 0 10.27-999 ?-999 ?-999 ? O1 PGE A 121 mALA~A 52 10.38 98.91 -13.14 11.36 98.87 -12.95 9.15 98.58 -15.26 7.99 98.72 -15.68 9.80 99.61 -14.31 10.86 100.43 -15.03 2 0 7.93-999 ?-999 ?-999 ? O1 PGE A 121 mMETA 53 9.89 97.53 -15.56 10.80 97.54 -15.15 8.06 95.88 -15.91 7.12 95.77 -16.67 9.39 96.45 -16.43 10.43 95.33 -16.49 2 0 4.79-999 ?-999 ?-999 ? O1 PGE A 121 mILE~A 54 7.99 95.56 -14.61 8.82 95.73 -14.09 5.63 95.97 -14.17 4.55 95.57 -14.56 6.76 95.00 -14.03 6.91 94.57 -12.54 3 0 6.70-999 ?-999 ?-999 ? O1 PGE A 121 mGLU~A 55 5.88 97.24 -13.88 6.80 97.41 -13.54 4.38 98.39 -15.48 3.20 98.53 -15.72 4.86 98.28 -14.05 5.41 99.62 -13.62 2 0 -7.61-999 ?-999 ?-999 ? O1 PGE A 121s mALA~A 56 5.29 98.34 -16.45 6.23 98.24 -16.13 4.01 97.21 -18.22 2.98 97.36 -18.86 4.89 98.42 -17.84 6.09 98.48 -18.69 2 0 4.74-999 ?-999 ?-999 ? C1 PGE A 121 mALA~A 57 4.42 96.02 -17.78 5.27 96.07 -17.26 2.27 94.86 -17.47 1.30 94.54 -18.16 3.68 94.77 -18.03 4.44 93.55 -17.43 2 0 4.15-999 ?-999 ?-999 ? C1 PGE A 121 mARG~A 58 2.14 95.32 -16.23 3.01 95.54 -15.78 -0.06 96.51 -16.31 -1.27 96.32 -16.38 0.83 95.48 -15.62 0.96 95.79 -14.15 2 0 7.77-999 ?-999 ?-999 ? C1 PGE A 121 mGLN~A 59 0.52 97.60 -16.81 1.51 97.67 -16.67 -0.89 97.97 -18.76 -1.98 98.34 -19.14 -0.27 98.58 -17.52 0.51 99.88 -17.79 2 0 8.06-999 ?-999 ?-999 ? C1 PGE A 121 mLYS~A 60 -0.23 97.01 -19.38 0.66 96.79 -18.98 -1.91 95.31 -20.19 -2.80 95.04 -20.99 -0.81 96.35 -20.56 0.29 95.67 -21.38 2 0 -6.56-999 ?-999 ?-999 ? O2 PGE A 121s mPHE~A 61 -1.85 94.76 -18.98 -1.09 95.10 -18.43 -3.48 94.17 -17.19 -3.36 93.51 -16.17 -2.80 93.74 -18.51 -2.07 92.42 -18.32 3 0 8.73-999 ?-999 ?-999 ? O2 PGE A 121 mPRO.A 62 -4.20 95.29 -17.21 -4.31 95.72 -18.11 -5.82 94.90 -15.40 -6.65 94.36 -16.14 -4.77 95.83 -15.99 -5.40 97.13 -16.45 3 0 11.91-999 ?-999 ?-999 ? O2 PGE A 121 mGLY.A 63 -5.77 94.69 -14.09 -5.07 95.21 -13.61 -6.21 92.29 -13.39 -6.75 91.47 -12.63 -6.69 93.76 -13.44-999.99-999.99-999.99 1 0 13.60-999 ?-999 ?-999 ? C3 PEG A 122 mTYR.A 64 -5.21 91.94 -14.19 -4.82 92.67 -14.75 -3.97 90.23 -12.91 -3.51 91.13 -12.24 -4.75 90.55 -14.19 -3.97 90.23 -15.46 3 0 10.44-999 ?-999 ?-999 ? C3 PEG A 122 mARG^A 65 -3.91 88.95 -12.57 -4.40 88.34 -13.19 -2.41 87.22 -11.68 -2.80 86.44 -12.53 -3.20 88.48 -11.40 -4.17 88.10 -10.34 2 0 9.04-999 ?-999 ?-999 ? C3 PEG A 122 mPHE^A 66 -1.36 87.00 -10.90 -1.22 87.72 -10.21 -0.71 84.98 -9.80 -0.50 85.44 -8.70 -0.49 85.83 -11.02 0.96 86.24 -11.09 3 0 -6.82-999 ?-999 ?-999 ? C3 PEG A 122s mVAL^A 67 -1.16 83.76 -9.98 -1.31 83.49 -10.93 -0.51 81.70 -8.96 -0.34 81.11 -10.02 -1.42 82.90 -8.86 -2.87 82.47 -8.82 3 0 9.38-999 ?-999 ?-999 ? C4 PEG A 122 mLEU^A 68 0.08 81.34 -7.83 -0.16 81.89 -7.03 0.25 78.96 -8.18 -0.93 78.79 -7.87 1.00 80.24 -7.79 1.59 80.16 -6.37 3 0 9.73-999 ?-999 ?-999 ? C4 PEG A 122 mALA^A 69 0.93 78.08 -8.91 1.85 78.41 -9.15 1.43 75.72 -8.87 2.65 75.93 -9.05 0.40 76.76 -9.31 0.20 76.68 -10.82 2 0 11.54-999 ?-999 ?-999 ? C4 PEG A 122 mGLY^A 70 0.96 74.63 -8.29 -0.04 74.60 -8.20 2.75 73.99 -6.68 2.61 75.07 -6.14 1.84 73.56 -7.82-999.99-999.99-999.99 1 0 14.31-999 ?-999 ?-999 ? C4 PEG A 122 mTHR^A 71 3.69 73.11 -6.34 3.70 72.29 -6.91 5.97 73.76 -5.77 6.59 73.04 -6.54 4.63 73.33 -5.24 4.84 72.02 -4.42 2 0 15.10-999 ?-999 ?-999 ? O4 PEG A 122 mPRO^A 72 6.43 74.95 -5.37 5.79 75.50 -4.84 8.83 74.33 -5.25 8.61 73.65 -4.26 7.80 75.34 -5.74 7.98 76.68 -4.99 3 0 13.06-999 ?-999 ?-999 ? O4 PEG A 122 mASP^A 73 9.95 74.21 -5.94 10.01 74.79 -6.75 12.32 73.92 -5.86 12.37 75.08 -6.24 10.99 73.29 -5.52 10.83 71.91 -6.21 2 0 13.68-999 ?-999 ?-999 ? O4 PEG B 121 mGLY^A 74 13.39 73.16 -5.73 13.22 72.24 -5.38 15.85 72.94 -5.41 15.72 71.81 -4.89 14.71 73.66 -6.07-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? O4 PEG B 121 mHIS^A 75 17.00 73.62 -5.45 16.92 74.51 -5.89 19.29 74.23 -4.92 19.23 75.12 -5.79 18.26 73.11 -4.89 18.74 71.89 -5.68 3 0 11.82-999 ?-999 ?-999 ? O4 PEG B 121 mGLY.A 76 20.22 74.21 -3.96 20.17 73.42 -3.35 20.50 76.62 -3.79 19.49 76.78 -3.11 21.21 75.28 -3.82-999.99-999.99-999.99 1 0 14.47-999 ?-999 ?-999 ? O4 PEG B 121 mASN.A 77 21.02 77.57 -4.56 21.84 77.29 -5.05 19.34 78.98 -5.75 18.89 80.07 -6.10 20.42 78.89 -4.66 21.49 79.96 -4.87 2 0 16.87-999 ?-999 ?-999 ? O4 PEG B 121 mPHE^A 78 18.91 77.83 -6.27 19.35 77.01 -5.91 16.50 77.44 -6.75 16.33 76.48 -6.00 17.88 77.81 -7.28 18.24 76.84 -8.41 3 0 14.65-999 ?-999 ?-999 ? O4 PEG B 121 mTHR^A 79 15.51 78.21 -7.20 15.82 79.00 -7.73 13.36 77.90 -8.27 13.59 78.74 -9.16 14.11 77.94 -6.93 13.49 79.03 -6.04 2 0 12.58-999 ?-999 ?-999 ? O4 PEG A 122 mARG^A 80 12.48 76.91 -8.42 12.47 76.25 -7.67 10.18 76.81 -9.16 9.83 76.15 -8.19 11.62 76.80 -9.60 11.86 75.50 -10.35 2 0 10.93-999 ?-999 ?-999 ? O4 PEG A 122 mPHE^A 81 9.34 77.53 -9.90 9.77 78.05 -10.63 7.09 77.94 -10.84 7.61 78.51 -11.80 7.90 77.54 -9.61 7.57 78.48 -8.45 3 0 9.19-999 ?-999 ?-999 ? O4 PEG A 122 mSER^A 82 5.81 77.63 -10.80 5.54 77.12 -9.98 3.71 78.82 -11.33 3.38 78.82 -10.13 4.89 78.00 -11.87 4.43 76.76 -12.63 2 0 8.15-999 ?-999 ?-999 ? C4 PEG A 122 mTRP^A 83 3.09 79.54 -12.25 3.44 79.44 -13.18 0.99 80.44 -13.04 1.35 80.10 -14.18 1.97 80.40 -11.90 2.48 81.81 -11.59 3 0 -6.92-999 ?-999 ?-999 ? C4 PEG A 122s mARG^A 84 -0.23 80.86 -12.74 -0.35 81.05 -11.76 -1.73 82.49 -13.79 -1.81 83.15 -12.78 -1.30 81.03 -13.72 -2.53 80.20 -13.33 2 0 8.41-999 ?-999 ?-999 ? C4 PEG A 122 mLEU^A 85 -2.02 82.98 -14.98 -1.89 82.34 -15.73 -4.04 84.34 -15.07 -4.73 83.68 -15.86 -2.50 84.34 -15.15 -2.01 84.90 -16.49 3 0 8.05-999 ?-999 ?-999 ? C2 PEG A 122 mILE^A 86 -4.58 85.05 -14.10 -3.92 85.51 -13.51 -6.61 86.50 -14.36 -6.15 87.59 -13.97 -6.03 85.14 -13.92 -6.47 84.80 -12.47 3 0 11.31-999 ?-999 ?-999 ? C3 PEG A 122 mSER.A 87 -7.64 86.41 -15.18 -7.90 85.47 -15.38 -9.15 88.28 -14.67 -9.48 87.68 -13.66 -8.35 87.55 -15.74 -9.30 87.01 -16.79 2 0 13.33-999 ?-999 ?-999 ? C2 PEG A 122 mPRO.A 88 -9.45 89.57 -14.88 -9.08 89.96 -15.72 -11.59 89.61 -13.55 -12.04 89.71 -12.42 -10.28 90.32 -13.91 -10.57 91.62 -14.65 3 0 15.72-999 ?-999 ?-999 ? C3 PEG A 122 mASP.A 89 -12.18 88.91 -14.51 -11.73 88.97 -15.40 -13.11 86.72 -13.67 -14.03 85.91 -13.54 -13.40 88.13 -14.26 -14.17 87.97 -15.55 2 0 18.51-999 ?-999 ?-999 ? C3 PEG A 122 mGLY.A 90 -11.86 86.40 -13.36 -11.18 87.10 -13.59 -11.20 83.96 -13.68 -11.09 82.81 -13.25 -11.53 85.11 -12.74-999.99-999.99-999.99 1 0 16.85-999 ?-999 ?-999 ? C3 PEG A 122 mASP.A 91 -11.04 84.24 -14.97 -11.21 85.20 -15.21 -9.16 82.94 -15.98 -8.37 83.88 -15.91 -10.65 83.20 -15.93 -11.05 83.57 -17.35 2 0 16.00-999 ?-999 ?-999 ? C2 PEG A 122 mASP^A 92 -8.81 81.67 -16.16 -9.58 81.02 -16.18 -7.12 81.45 -17.79 -7.64 80.76 -18.64 -7.43 81.26 -16.31 -7.23 79.81 -15.84 2 0 13.55-999 ?-999 ?-999 ? C2 PEG A 122 mVAL^A 93 -6.27 82.42 -18.10 -5.87 82.88 -17.31 -4.61 82.30 -19.96 -4.31 82.32 -21.15 -5.98 82.75 -19.49 -6.09 84.27 -19.72 3 0 11.85-999 ?-999 ?-999 ? C2 PEG A 122 mALA^A 94 -3.77 81.89 -19.02 -4.14 81.91 -18.10 -1.56 81.17 -18.17 -2.05 81.21 -17.03 -2.41 81.46 -19.39 -1.72 82.55 -20.22 2 0 9.34-999 ?-999 ?-999 ? C2 PEG A 122 mGLY^A 95 -0.30 80.86 -18.41 -0.05 80.80 -19.38 2.08 80.59 -17.72 2.42 80.63 -18.91 0.62 80.62 -17.33-999.99-999.99-999.99 1 0 7.56-999 ?-999 ?-999 ? C2 PEG A 122 mGLY^A 96 2.94 80.57 -16.70 2.51 80.60 -15.80 5.11 79.67 -15.89 4.51 79.10 -14.98 4.38 80.51 -16.92-999.99-999.99-999.99 1 0 5.95-999 ?-999 ?-999 ? C4 PEG A 122 mTHR^A 97 6.43 79.58 -16.07 6.75 80.05 -16.90 8.60 79.70 -15.04 9.06 80.26 -16.03 7.31 78.88 -15.16 7.57 77.45 -15.65 2 0 7.09-999 ?-999 ?-999 ? C4 PEG A 122 mASP^A 98 9.16 79.78 -13.84 8.69 79.29 -13.12 11.45 79.82 -12.92 11.17 78.94 -12.12 10.39 80.57 -13.67 10.10 81.86 -12.90 2 0 -6.34-999 ?-999 ?-999 ? O4 PEG A 122s mVAL^A 99 12.69 80.17 -13.21 12.78 80.82 -13.96 14.44 80.91 -11.93 14.71 81.83 -12.71 13.82 79.64 -12.47 14.82 78.85 -13.35 3 0 9.40-999 ?-999 ?-999 ? O4 PEG A 122 mVAL^A 100 14.57 80.98 -10.60 14.27 80.15 -10.14 16.42 81.81 -9.14 16.50 80.74 -8.56 15.11 82.17 -9.89 14.07 82.68 -8.89 3 0 9.76-999 ?-999 ?-999 ? O4 PEG A 122 mSER^A 101 17.42 82.69 -9.16 17.22 83.53 -9.66 18.91 83.49 -7.45 18.71 84.68 -7.71 18.68 82.43 -8.50 19.86 82.57 -9.46 2 0 13.33-999 ?-999 ?-999 ? O4 PEG A 122 mLEU^A 102 19.34 83.07 -6.27 19.42 82.08 -6.19 21.18 84.14 -5.16 21.90 83.17 -5.37 19.67 83.99 -5.21 19.17 83.44 -3.88 3 0 15.42-999 ?-999 ?-999 ? O4 PEG A 122 mASN.A 103 21.67 85.34 -4.86 20.98 86.05 -4.75 23.48 85.16 -3.29 22.62 84.89 -2.48 23.10 85.56 -4.71 23.49 87.00 -5.03 2 0 18.52-999 ?-999 ?-999 ? O4 PEG A 122 mTHR.A 104 24.77 85.15 -2.96 25.39 85.48 -3.66 24.63 85.50 -0.47 24.91 85.18 0.69 25.18 84.68 -1.64 26.73 84.60 -1.51 2 0 21.90-999 ?-999 ?-999 ? O4 PEG A 122 mGLU.A 105 23.87 86.56 -0.74 23.70 86.71 -1.71 21.81 87.32 0.37 21.12 88.23 0.85 23.33 87.41 0.32 23.76 88.85 0.05 2 0 21.61-999 ?-999 ?-999 ? O4 PEG A 122 mGLY.A 106 21.27 86.23 -0.17 21.94 85.61 -0.58 18.95 86.78 -1.10 17.73 86.60 -1.05 19.84 85.98 -0.17-999.99-999.99-999.99 1 0 18.65-999 ?-999 ?-999 ? O4 PEG A 122 mARG.A 107 19.51 87.62 -1.98 20.51 87.63 -1.94 18.67 87.94 -4.33 19.66 87.35 -4.79 18.69 88.46 -2.89 19.13 89.93 -2.79 2 0 16.16-999 ?-999 ?-999 ? O4 PEG A 122 mILE^A 108 17.55 88.16 -5.03 16.86 88.69 -4.53 18.31 88.35 -7.36 18.27 89.58 -7.50 17.36 87.65 -6.39 15.88 87.78 -6.91 3 0 12.87-999 ?-999 ?-999 ? O4 PEG A 122 mASP^A 109 19.18 87.55 -7.99 19.11 86.58 -7.74 19.90 87.63 -10.35 20.50 88.16 -11.26 20.16 88.06 -8.94 21.62 87.69 -8.55 2 0 14.30-999 ?-999 ?-999 ? O4 PEG A 122 mASN^A 110 19.01 86.68 -10.56 18.55 86.33 -9.75 17.44 85.47 -12.03 17.12 84.61 -11.19 18.77 86.20 -11.92 19.90 85.23 -12.30 2 0 12.09-999 ?-999 ?-999 ? O4 PEG A 122 mVAL^A 111 16.65 85.82 -13.05 16.99 86.59 -13.60 15.26 84.86 -14.80 15.52 85.72 -15.61 15.40 85.14 -13.32 14.20 85.96 -12.86 3 0 8.63-999 ?-999 ?-999 ? O4 PEG A 122 mVAL^A 112 14.88 83.63 -15.14 14.81 83.01 -14.36 13.19 82.65 -16.52 12.94 81.66 -15.81 14.60 83.25 -16.53 15.66 82.21 -17.10 3 0 8.76-999 ?-999 ?-999 ? O4 PEG A 122 mGLY^A 113 12.27 83.28 -17.26 12.62 84.09 -17.73 10.50 82.14 -18.69 11.14 82.35 -19.71 10.88 82.81 -17.37-999.99-999.99-999.99 1 0 6.07-999 ?-999 ?-999 ? O1 PEG A 122 mPHE^A 114 9.46 81.32 -18.65 9.08 81.18 -17.73 7.40 80.73 -19.82 6.80 80.95 -18.77 8.94 80.67 -19.83 9.41 79.23 -19.87 3 0 6.19-999 ?-999 ?-999 ? O1 PEG A 122 mLEU^A 115 6.76 80.55 -20.98 7.34 80.41 -21.77 4.73 79.15 -21.19 5.33 78.31 -21.86 5.31 80.56 -21.04 4.83 81.47 -22.16 3 0 5.95-999 ?-999 ?-999 ? O1 PEG A 122 mASP^A 116 3.57 78.93 -20.56 3.25 79.73 -20.06 1.35 77.84 -20.99 0.72 78.87 -20.66 2.83 77.64 -20.57 2.79 77.04 -19.16 2 0 9.24-999 ?-999 ?-999 ? O1 PEG A 122 mGLY.A 117 0.76 76.86 -21.67 1.39 76.11 -21.88 -1.61 76.10 -21.12 -1.61 76.34 -19.91 -0.69 76.90 -22.05-999.99-999.99-999.99 1 0 11.85-999 ?-999 ?-999 ? O1 PEG A 122 mMETB 1 11.33 77.18 -32.74 11.61 78.04 -33.17 11.78 74.72 -32.53 12.22 73.97 -31.66 10.90 75.90 -32.10 9.42 75.60 -32.37 2 0 17.18-999 ?-999 ?-999 ? O1 PEG A 122 mTHR.B 2 12.07 74.55 -33.83 11.66 75.22 -34.45 14.33 73.58 -33.65 14.92 72.59 -33.21 12.94 73.43 -34.25 13.08 73.26 -35.76 2 0 19.12-999 ?-999 ?-999 ? O1 PEG B 121 mGLN.B 3 14.86 74.80 -33.62 14.31 75.51 -34.07 16.10 74.50 -31.50 17.06 73.87 -31.05 16.15 75.03 -32.97 16.56 76.52 -33.11 2 0 18.09-999 ?-999 ?-999 ? O1 PEG B 121 mHIS.B 4 14.96 74.68 -30.80 14.24 75.18 -31.30 14.65 72.68 -29.33 15.02 72.06 -28.31 14.82 74.19 -29.42 13.67 74.86 -28.66 3 0 15.07-999 ?-999 ?-999 ? O1 PEG B 121 mLEU.B 5 14.08 72.07 -30.37 13.81 72.67 -31.12 15.26 69.96 -30.59 15.64 69.00 -29.86 13.89 70.61 -30.38 12.88 70.18 -31.44 3 0 14.35-999 ?-999 ?-999 ? O1 PEG B 121 mTHR.B 6 16.00 70.49 -31.56 15.56 71.25 -32.05 18.24 70.03 -30.62 18.95 69.06 -30.31 17.34 69.98 -31.88 17.98 70.80 -33.03 2 0 14.71-999 ?-999 ?-999 ? O1 PEG B 121 mILE.B 7 18.17 71.13 -29.90 17.53 71.82 -30.23 18.61 70.23 -27.68 19.49 69.54 -27.13 19.00 71.29 -28.71 18.92 72.73 -28.16 3 0 12.29-999 ?-999 ?-999 ? O1 PEG B 121 mALA.B 8 17.29 70.04 -27.47 16.69 70.62 -28.02 17.29 67.66 -26.93 17.83 66.89 -26.12 16.81 69.06 -26.50 15.32 69.11 -26.39 2 0 9.52-999 ?-999 ?-999 ? O1 PEG B 121 mGLN.B 9 17.15 67.36 -28.21 16.75 68.10 -28.76 19.04 65.81 -28.65 19.42 64.72 -28.32 17.57 66.06 -28.75 17.16 65.89 -30.20 2 0 10.79-999 ?-999 ?-999 ? O1 PEG B 121 mTHR.B 10 19.85 66.81 -28.98 19.37 67.62 -29.29 21.74 66.50 -27.45 22.64 65.71 -27.15 21.32 66.71 -28.90 22.00 68.00 -29.43 2 0 11.21-999 ?-999 ?-999 ? O1 PEG B 121 mTYR.B 11 21.08 67.22 -26.54 20.38 67.84 -26.92 21.07 65.64 -24.65 21.95 64.98 -24.09 21.36 67.08 -25.12 20.58 68.13 -24.32 3 0 -7.72-999 ?-999 ?-999 ? O1 PEG B 121s mLEU.B 12 19.84 65.15 -24.91 19.24 65.77 -25.41 20.26 62.70 -25.15 20.51 61.65 -24.55 19.45 63.81 -24.47 17.95 63.59 -24.68 3 0 6.55-999 ?-999 ?-999 ? O1 PEG B 121 mALA.B 13 20.68 62.93 -26.39 20.39 63.81 -26.75 22.80 61.64 -26.39 23.24 60.48 -26.34 21.50 61.96 -27.15 21.82 62.48 -28.51 2 0 9.96-999 ?-999 ?-999 ? O1 PEG B 121 mALA.B 14 23.38 62.68 -25.79 22.93 63.56 -25.92 24.27 61.69 -23.78 25.04 60.82 -23.46 24.59 62.52 -25.01 25.18 63.87 -24.62 2 0 9.36-999 ?-999 ?-999 ? O1 PEG B 121 mTRP.B 15 23.16 61.94 -23.10 22.59 62.67 -23.47 22.47 59.71 -22.21 22.61 58.84 -21.38 22.83 61.15 -21.90 21.69 61.78 -21.09 3 0 -6.68-999 ?-999 ?-999 ? C2 PEG B 121s mASN.B 16 21.97 59.45 -23.40 21.92 60.24 -24.00 22.58 57.29 -24.50 22.33 56.15 -24.87 21.54 58.09 -23.77 20.29 58.17 -24.64 2 0 8.67-999 ?-999 ?-999 ? C2 PEG B 123 mGLU.B 17 23.72 57.91 -24.78 23.76 58.86 -24.48 25.44 56.21 -24.54 25.93 56.51 -23.43 24.80 57.24 -25.48 25.81 58.25 -26.01 2 0 7.55-999 ?-999 ?-999 ? C2 PEG B 123 mGLU.B 18 25.41 54.99 -25.05 25.00 54.98 -25.97 27.43 53.74 -24.26 27.95 53.37 -23.23 25.89 53.79 -24.40 25.33 52.62 -25.21 2 0 -4.50-999 ?-999 ?-999 ? O2 PEG B 123s mASP~B 19 28.15 54.14 -25.30 27.60 54.48 -26.06 30.22 55.35 -24.72 29.85 56.46 -25.11 29.62 54.09 -25.32 30.09 53.95 -26.73 2 0 5.82-999 ?-999 ?-999 ? O2 PEG B 123 mASN~B 20 31.14 55.19 -23.79 31.36 54.24 -23.57 32.58 57.20 -24.13 32.54 58.43 -24.08 31.77 56.35 -23.15 32.66 55.89 -22.01 2 0 -4.97-999 ?-999 ?-999 ? O1 PEG B 123s mGLU~B 21 33.29 56.57 -25.04 33.26 55.57 -24.98 33.20 58.13 -26.96 33.49 59.29 -27.18 34.06 57.31 -26.03 34.81 56.36 -26.90 2 0 8.69-999 ?-999 ?-999 ? O1 PEG B 123 mARG~B 22 32.17 57.54 -27.52 32.04 56.57 -27.30 30.72 59.48 -27.67 30.58 60.56 -28.25 31.30 58.29 -28.39 30.20 57.42 -28.93 2 0 10.14-999 ?-999 ?-999 ? O1 PEG B 123 mARG~B 23 30.42 59.31 -26.38 30.61 58.39 -26.02 30.86 61.53 -25.40 30.44 62.68 -25.41 29.88 60.38 -25.58 29.49 59.84 -24.26 2 0 -8.94-999 ?-999 ?-999 ? O1 PEG B 123s mARG~B 24 32.15 61.26 -25.24 32.38 60.29 -25.20 33.04 63.21 -26.38 32.98 64.43 -26.34 33.10 62.37 -25.13 34.53 61.91 -24.92 2 0 10.80-999 ?-999 ?-999 ? O1 PEG B 123 mHIS~B 25 33.03 62.52 -27.51 33.06 61.52 -27.42 31.65 63.99 -28.92 31.66 65.08 -29.41 32.99 63.22 -28.75 33.46 62.30 -29.88 3 0 13.62-999 ?-999 ?-999 ? O1 PEG B 123 mLEU~B 26 30.54 63.46 -28.43 30.66 62.54 -28.04 29.29 65.46 -27.61 28.88 66.51 -28.07 29.27 64.19 -28.49 28.08 63.30 -28.06 3 0 13.71-999 ?-999 ?-999 ? O1 PEG B 123 mVAL~B 27 29.76 65.33 -26.37 30.00 64.39 -26.13 30.93 67.45 -26.03 30.71 68.67 -26.02 29.91 66.46 -25.43 30.37 66.00 -24.03 3 0 13.34-999 ?-999 ?-999 ? O1 PEG B 121 mGLY~B 28 32.04 66.93 -26.57 32.14 65.94 -26.46 32.30 68.66 -28.28 32.52 69.86 -28.30 33.01 67.77 -27.26-999.99-999.99-999.99 1 0 16.29-999 ?-999 ?-999 ? O1 PEG B 123 mGLN~B 29 31.41 68.10 -29.10 31.24 67.13 -28.92 29.71 69.85 -29.63 29.76 71.05 -29.93 30.76 68.86 -30.16 30.11 67.93 -31.19 2 0 17.36-999 ?-999 ?-999 ? O1 PEG B 121 mALA~B 30 28.79 69.35 -28.82 28.93 68.39 -28.59 28.01 71.13 -27.18 27.47 72.24 -27.11 27.67 70.17 -28.32 26.51 69.26 -27.88 2 0 14.41-999 ?-999 ?-999 ? O1 PEG B 121 mTRP^B 31 28.86 70.71 -26.25 29.25 69.81 -26.43 30.35 72.52 -25.27 31.29 72.21 -25.98 29.18 71.56 -25.09 29.48 70.69 -23.88 3 0 14.03-999 ?-999 ?-999 ? O1 PEG B 121 mALA^B 32 30.30 73.67 -24.58 29.45 73.78 -24.07 32.51 74.26 -23.63 32.32 73.43 -22.74 31.38 74.65 -24.59 30.85 76.01 -24.23 2 0 17.02-999 ?-999 ?-999 ? O1 PEG B 121 mGLU^B 33 33.69 74.85 -23.83 33.72 75.45 -24.63 34.52 75.19 -21.57 34.73 74.54 -20.56 34.83 74.60 -22.95 36.15 75.12 -23.54 2 0 19.02-999 ?-999 ?-999 ? C1 PEG B 121 mASN^B 34 34.01 76.42 -21.53 33.96 76.88 -22.42 32.10 76.67 -20.19 31.26 77.41 -20.71 33.55 77.03 -20.30 33.65 78.54 -20.34 2 0 18.71-999 ?-999 ?-999 ? C1 PEG B 121 mTHR^B 35 31.79 75.53 -19.58 32.57 75.01 -19.24 30.21 74.60 -18.03 31.17 74.22 -17.35 30.41 75.08 -19.45 30.02 73.97 -20.46 2 0 14.97-999 ?-999 ?-999 ? C1 PEG B 121 mARG^B 36 28.95 74.60 -17.58 28.26 74.82 -18.27 27.28 73.58 -16.12 26.33 73.95 -16.81 28.63 74.29 -16.19 28.50 75.63 -15.46 2 0 12.91-999 ?-999 ?-999 ? C1 PEG B 121 mTYR^B 37 27.19 72.58 -15.26 28.05 72.39 -14.77 25.66 71.70 -13.55 26.55 71.52 -12.73 25.97 71.82 -15.05 26.11 70.42 -15.67 3 0 -9.43-999 ?-999 ?-999 ? C1 PEG B 121s mVAL^B 38 24.40 71.81 -13.20 23.78 72.07 -13.94 22.50 71.13 -11.80 21.65 71.75 -12.46 23.96 71.56 -11.82 24.17 72.77 -10.84 3 0 8.88-999 ?-999 ?-999 ? C4 PEG B 121 mASP.B 39 22.24 70.04 -11.08 23.05 69.59 -10.72 20.76 69.22 -9.33 21.71 69.48 -8.57 20.86 69.57 -10.83 20.46 68.42 -11.80 2 0 -6.23-999 ?-999 ?-999 ? O4 PEG B 121s mPRO.B 40 19.64 68.64 -8.88 18.93 68.40 -9.55 20.56 67.35 -6.86 20.78 67.31 -5.66 19.60 68.41 -7.41 18.15 67.98 -7.14 3 0 6.86-999 ?-999 ?-999 ? O4 PEG B 121 mLEU.B 41 21.10 66.51 -7.72 20.85 66.69 -8.67 23.45 65.56 -7.75 24.33 64.87 -7.25 21.99 65.42 -7.30 21.48 64.12 -7.94 3 0 4.99-999 ?-999 ?-999 ? C4 PEG B 122 mMETB 42 23.70 66.45 -8.70 22.93 67.05 -8.90 25.42 67.93 -9.77 24.62 68.88 -9.87 24.97 66.54 -9.37 24.80 65.88 -10.74 2 0 5.37-999 ?-999 ?-999 ? O2 PEG B 122 mGLN^B 43 26.71 68.01 -10.12 27.24 67.18 -9.94 28.52 68.81 -11.51 29.10 67.76 -11.29 27.27 69.20 -10.71 27.57 70.26 -9.64 2 0 7.65-999 ?-999 ?-999 ? C1 PEG B 122 mGLY^B 44 28.90 69.65 -12.47 28.30 70.43 -12.61 30.54 70.64 -13.98 29.74 71.56 -14.12 30.12 69.40 -13.23-999.99-999.99-999.99 1 0 8.84-999 ?-999 ?-999 ? C1 PEG B 122 mGLU^B 45 31.81 70.71 -14.41 32.41 69.98 -14.09 33.27 71.36 -16.27 34.12 70.54 -15.94 32.21 71.80 -15.28 32.60 73.07 -14.52 2 0 12.41-999 ?-999 ?-999 ? C1 PEG B 122 mGLY~B 46 33.19 71.89 -17.49 32.45 72.56 -17.59 33.54 70.35 -19.35 32.70 69.58 -18.86 34.09 71.54 -18.58-999.99-999.99-999.99 1 0 14.67-999 ?-999 ?-999 ? C1 PEG B 122 mGLN~B 47 34.00 70.21 -20.58 34.64 70.92 -20.86 33.95 67.78 -20.75 33.10 66.86 -20.67 33.60 69.10 -21.41 34.29 69.21 -22.76 2 0 14.93-999 ?-999 ?-999 ? C1 PEG B 122 mGLN~B 48 35.19 67.69 -20.27 35.74 68.52 -20.41 34.76 66.13 -18.44 34.15 65.06 -18.43 35.68 66.48 -19.60 37.09 66.68 -19.03 2 0 13.49-999 ?-999 ?-999 ? C1 PEG B 122 mGLY~B 49 34.62 67.07 -17.50 35.12 67.91 -17.70 32.40 66.45 -16.50 31.91 65.57 -15.77 33.83 66.89 -16.28-999.99-999.99-999.99 1 0 10.35-999 ?-999 ?-999 ? C1 PEG B 122 mILE~B 50 31.74 67.06 -17.48 32.26 67.76 -17.96 30.32 65.30 -18.39 29.45 64.50 -18.03 30.37 66.70 -17.79 29.71 67.76 -18.67 3 0 9.72-999 ?-999 ?-999 ? C1 PEG B 122 mALA~B 51 31.25 64.99 -19.28 31.86 65.75 -19.53 31.53 62.61 -18.67 30.83 61.58 -18.62 31.35 63.62 -19.83 32.50 63.51 -20.85 2 0 9.86-999 ?-999 ?-999 ? O1 PEG B 123 mALA~B 52 32.42 62.93 -17.72 32.88 63.80 -17.88 31.40 61.94 -15.71 30.95 60.83 -15.39 32.68 62.06 -16.56 33.86 62.56 -15.74 2 0 8.21-999 ?-999 ?-999 ? O1 PEG B 122 mMETB 53 30.79 63.08 -15.39 31.26 63.89 -15.73 28.47 62.20 -15.22 27.89 61.38 -14.51 29.55 63.11 -14.62 29.03 64.54 -14.56 2 0 5.24-999 ?-999 ?-999 ? C1 PEG B 122 mILE~B 54 28.21 62.33 -16.52 28.77 63.02 -16.99 27.53 60.04 -17.08 26.68 59.22 -16.82 27.19 61.52 -17.18 27.02 61.90 -18.67 3 0 7.15-999 ?-999 ?-999 ? C1 PEG B 122 mGLU~B 55 28.79 59.70 -17.27 29.40 60.45 -17.50 28.99 57.78 -15.73 28.55 56.64 -15.59 29.20 58.33 -17.14 30.66 58.18 -17.49 2 0 4.95-999 ?-999 ?-999 ? O1 PEG B 123 mALA~B 56 29.33 58.57 -14.71 29.72 59.45 -14.97 27.63 57.92 -13.05 27.25 56.94 -12.43 29.13 58.15 -13.31 29.72 59.16 -12.34 2 0 -4.58-999 ?-999 ?-999 ? O1 PEG B 122s mALA~B 57 26.80 58.83 -13.55 27.27 59.57 -14.03 24.78 57.47 -13.97 24.01 56.74 -13.33 25.34 58.77 -13.40 24.70 59.97 -14.09 2 0 4.17-999 ?-999 ?-999 ? C2 PEG B 122 mARG~B 58 25.21 57.17 -15.18 25.84 57.83 -15.58 25.24 54.70 -15.22 24.51 53.72 -15.23 24.76 55.97 -15.86 25.17 56.00 -17.32 2 0 -5.47-999 ?-999 ?-999 ? C2 PEG B 123s mGLN~B 59 26.44 54.71 -14.65 26.96 55.56 -14.75 26.04 53.24 -12.73 25.87 52.08 -12.37 26.91 53.53 -13.94 28.40 53.62 -13.59 2 0 5.26-999 ?-999 ?-999 ? C1 PEG B 123 mLYS~B 60 25.44 54.27 -12.13 25.68 55.16 -12.50 23.10 53.67 -11.46 22.34 53.12 -10.68 24.52 54.06 -11.01 24.44 55.29 -10.15 2 0 -6.93-999 ?-999 ?-999 ? C3 PEG B 122s mPHE~B 61 22.75 53.96 -12.70 23.46 54.42 -13.23 21.54 52.88 -14.55 21.04 53.36 -15.54 21.42 53.61 -13.23 20.59 54.89 -13.43 3 0 8.08-999 ?-999 ?-999 ? C4 PEG B 123 mPRO.B 62 22.13 51.69 -14.54 22.40 51.37 -13.63 21.05 50.48 -16.41 20.16 50.04 -15.71 22.36 50.94 -15.77 23.24 49.75 -15.30 3 0 4.94-999 ?-999 ?-999 ? C4 PEG B 123 mGLY.B 63 20.96 50.59 -17.73 21.79 50.94 -18.16 18.70 51.33 -18.52 17.77 51.24 -19.34 19.76 50.23 -18.47-999.99-999.99-999.99 1 0 6.31-999 ?-999 ?-999 ? C4 PEG B 123 mTYR.B 64 18.82 52.37 -17.69 19.61 52.35 -17.08 17.97 54.33 -18.94 19.00 54.36 -19.58 17.83 53.45 -17.70 17.89 54.28 -16.42 3 0 8.80-999 ?-999 ?-999 ? C3 PEG B 123 mARG^B 65 16.89 55.00 -19.33 16.07 54.84 -18.77 16.23 57.18 -20.13 15.45 57.25 -19.20 16.91 55.88 -20.48 16.16 55.23 -21.59 2 0 8.95-999 ?-999 ?-999 ? O2 PEG B 121 mPHE^B 66 16.51 58.22 -20.92 17.15 57.99 -21.65 15.13 59.93 -21.97 15.74 60.20 -22.98 15.91 59.55 -20.71 17.04 60.56 -20.42 3 0 -6.84-999 ?-999 ?-999 ? O1 PEG B 121s mVAL^B 67 13.80 59.94 -21.90 13.43 59.78 -20.99 12.28 61.52 -22.97 11.73 61.89 -21.93 12.98 60.17 -23.07 11.92 59.05 -23.19 3 0 9.17-999 ?-999 ?-999 ? O1 PEG B 121 mLEU^B 68 12.29 62.23 -24.08 12.71 61.78 -24.87 10.22 63.48 -23.85 9.58 62.53 -24.24 11.72 63.56 -24.14 12.00 64.17 -25.52 3 0 9.50-999 ?-999 ?-999 ? O1 PEG B 121 mALA^B 69 9.72 64.46 -23.10 10.41 65.12 -22.80 7.86 65.99 -23.17 8.56 66.97 -22.95 8.31 64.59 -22.74 8.12 64.41 -21.25 2 0 11.55-999 ?-999 ?-999 ? O1 PEG B 121 mGLY^B 70 6.71 66.08 -23.81 6.23 65.21 -23.95 7.02 68.04 -25.38 7.87 67.40 -25.98 6.21 67.38 -24.27-999.99-999.99-999.99 1 0 14.27-999 ?-999 ?-999 ? O1 PEG B 121 mTHR^B 71 6.75 69.31 -25.65 6.03 69.70 -25.08 8.43 71.06 -26.10 8.03 71.93 -25.37 7.46 70.06 -26.68 6.49 70.87 -27.54 2 0 15.11-999 ?-999 ?-999 ? O1 PEG B 121 mPRO^B 72 9.72 70.92 -26.42 9.96 70.11 -26.95 10.26 73.34 -26.45 9.57 73.51 -27.47 10.67 71.93 -25.99 11.97 71.51 -26.67 3 0 13.27-999 ?-999 ?-999 ? O1 PEG B 121 mASP^B 73 10.66 74.35 -25.68 11.16 74.09 -24.86 11.55 76.59 -25.64 12.59 76.10 -25.19 10.38 75.72 -26.06 9.07 76.20 -25.41 2 0 13.20-999 ?-999 ?-999 ? O1 PEG A 122 mGLY^B 74 11.39 77.89 -25.76 10.52 78.19 -26.17 12.39 80.14 -25.98 11.40 80.54 -26.59 12.43 78.79 -25.33-999.99-999.99-999.99 1 0 11.47-999 ?-999 ?-999 ? O1 PEG A 122 mHIS^B 75 13.50 80.84 -25.81 14.21 80.35 -25.31 15.14 82.58 -26.19 15.84 82.08 -25.30 13.68 82.19 -26.32 12.80 83.18 -25.55 3 0 11.11-999 ?-999 ?-999 ? O1 PEG A 122 mGLY.B 76 15.60 83.44 -27.10 14.89 83.77 -27.73 17.85 82.60 -27.24 17.52 81.68 -27.98 17.00 83.85 -27.16-999.99-999.99-999.99 1 0 13.67-999 ?-999 ?-999 ? O1 PEG A 122 mASN.B 77 18.89 82.55 -26.41 19.01 83.39 -25.87 19.31 80.41 -25.23 20.07 79.54 -24.81 19.78 81.40 -26.30 21.22 81.85 -26.01 2 0 16.11-999 ?-999 ?-999 ? O1 PEG A 122 mPHE^B 78 18.07 80.53 -24.77 17.57 81.31 -25.15 16.57 78.57 -24.40 15.70 78.91 -25.21 17.52 79.58 -23.79 16.76 80.31 -22.66 3 0 13.92-999 ?-999 ?-999 ? O1 PEG A 122 mTHR^B 79 16.76 77.32 -23.99 17.58 77.20 -23.42 15.40 75.54 -23.04 16.15 75.42 -22.08 15.88 76.22 -24.33 16.59 75.20 -25.23 2 0 13.08-999 ?-999 ?-999 ? O1 PEG B 121 mARG^B 80 14.14 75.17 -23.00 13.62 75.43 -23.82 12.84 73.19 -22.39 12.10 73.25 -23.38 13.55 74.43 -21.89 12.51 75.25 -21.14 2 0 11.37-999 ?-999 ?-999 ? O1 PEG B 121 mPHE^B 81 13.04 72.09 -21.68 13.65 72.21 -20.90 12.36 69.92 -20.84 13.07 70.12 -19.84 12.42 70.84 -22.04 13.19 70.15 -23.17 3 0 9.48-999 ?-999 ?-999 ? O1 PEG B 121 mSER^B 82 11.50 68.91 -20.96 10.99 68.91 -21.82 11.51 66.51 -20.48 11.35 66.29 -21.67 11.33 67.91 -19.92 10.00 68.05 -19.20 2 0 8.24-999 ?-999 ?-999 ? O1 PEG B 121 mTRP^B 83 11.88 65.58 -19.59 11.96 65.91 -18.65 11.70 63.27 -18.86 11.59 63.70 -17.72 12.15 64.21 -19.97 13.65 64.01 -20.24 3 0 -7.04-999 ?-999 ?-999 ? O1 PEG B 121s mARG^B 84 11.47 62.01 -19.20 11.61 61.83 -20.18 12.18 59.93 -18.19 12.87 59.66 -19.17 11.07 60.97 -18.28 9.80 60.29 -18.80 2 0 8.71-999 ?-999 ?-999 ? O2 PEG B 121 mLEU^B 85 12.34 59.34 -17.01 11.72 59.67 -16.29 12.65 56.96 -16.92 11.78 56.65 -16.11 13.34 58.30 -16.78 13.96 58.43 -15.38 3 0 7.59-999 ?-999 ?-999 ? O2 PEG B 121 mILE^B 86 13.06 56.19 -17.93 13.79 56.60 -18.48 13.43 53.69 -17.79 14.62 53.62 -18.13 12.49 54.86 -18.21 12.05 54.73 -19.70 3 0 10.87-999 ?-999 ?-999 ? O2 PEG B 121 mSER.B 87 12.82 52.79 -17.02 11.86 53.01 -16.86 13.81 50.62 -17.55 13.23 50.67 -18.63 13.45 51.61 -16.45 12.44 51.01 -15.47 2 0 12.84-999 ?-999 ?-999 ? O2 PEG B 121 mPRO.B 88 14.78 49.73 -17.30 15.27 49.83 -16.43 13.83 47.94 -18.73 13.70 47.64 -19.92 15.08 48.70 -18.28 16.04 47.80 -17.52 3 0 11.12-999 ?-999 ?-999 ? C4 PEG B 123 mASP.B 89 12.91 47.65 -17.82 13.15 47.95 -16.90 10.62 47.84 -18.89 9.53 47.37 -19.23 11.66 46.93 -18.19 11.04 46.30 -16.95 2 0 14.73-999 ?-999 ?-999 ? O4 PEG B 123 mGLY.B 90 10.92 49.13 -19.06 11.83 49.39 -18.73 9.15 50.95 -18.75 8.34 51.71 -19.22 10.01 50.09 -19.68-999.99-999.99-999.99 1 0 15.97-999 ?-999 ?-999 ? C3 PEG B 123 mASP.B 91 9.31 50.83 -17.44 10.00 50.16 -17.16 8.96 53.07 -16.42 10.17 53.33 -16.42 8.49 51.64 -16.51 8.58 51.12 -15.08 2 0 15.65-999 ?-999 ?-999 ? O2 PEG B 121 mASP^B 92 8.00 53.97 -16.27 7.08 53.59 -16.33 8.41 55.54 -14.53 7.43 55.47 -13.80 8.28 55.39 -16.05 7.14 56.23 -16.58 2 0 13.31-999 ?-999 ?-999 ? O2 PEG B 121 mVAL^B 93 9.63 55.77 -14.08 10.31 55.89 -14.80 10.06 57.28 -12.15 9.88 57.51 -10.98 9.97 55.84 -12.67 11.31 55.08 -12.45 3 0 11.79-999 ?-999 ?-999 ? O4 PEG B 121 mALA^B 94 10.31 58.24 -13.02 10.39 57.93 -13.97 10.76 60.51 -13.82 10.67 60.08 -14.98 10.46 59.63 -12.62 11.57 59.75 -11.59 2 0 9.07-999 ?-999 ?-999 ? O4 PEG B 121 mGLY^B 95 11.12 61.76 -13.55 11.10 62.02 -12.58 12.25 63.89 -14.16 12.49 64.08 -12.95 11.51 62.66 -14.63-999.99-999.99-999.99 1 0 7.24-999 ?-999 ?-999 ? O4 PEG B 121 mGLY^B 96 12.60 64.73 -15.14 12.42 64.38 -16.06 12.82 67.11 -15.88 12.08 66.85 -16.83 13.20 66.04 -14.87-999.99-999.99-999.99 1 0 5.87-999 ?-999 ?-999 ? O4 PEG B 121 mTHR^B 97 13.31 68.32 -15.61 13.81 68.37 -14.74 14.45 70.24 -16.48 15.08 70.37 -15.44 13.14 69.47 -16.48 11.98 70.37 -16.02 2 0 7.37-999 ?-999 ?-999 ? O1 PEG B 121 mASP^B 98 14.88 70.73 -17.64 14.28 70.56 -18.42 16.01 72.79 -18.45 15.16 72.96 -19.35 16.13 71.47 -17.72 17.19 70.66 -18.49 2 0 6.91-999 ?-999 ?-999 ? O1 PEG B 121 mVAL^B 99 16.89 73.72 -18.07 17.43 73.48 -17.27 18.47 74.97 -19.27 19.38 74.86 -18.47 17.02 74.99 -18.77 16.72 76.18 -17.88 3 0 10.06-999 ?-999 ?-999 ? O1 PEG B 121 mVAL^B 100 18.63 75.06 -20.59 17.77 75.15 -21.09 20.26 76.37 -21.90 19.38 77.01 -22.46 19.94 75.02 -21.25 19.93 73.90 -22.32 3 0 10.44-999 ?-999 ?-999 ? O1 PEG B 121 mSER^B 101 21.51 76.81 -21.83 22.13 76.20 -21.34 23.00 77.82 -23.46 23.94 77.06 -23.22 21.92 78.08 -22.43 22.53 79.01 -21.40 2 0 14.00-999 ?-999 ?-999 ? O1 PEG B 121 mLEU^B 102 22.88 78.48 -24.60 22.05 79.03 -24.68 24.72 79.63 -25.57 24.22 80.70 -25.25 23.87 78.39 -25.64 23.19 78.25 -27.01 3 0 16.07-999 ?-999 ?-999 ? O1 PEG B 121 mASN.B 103 26.01 79.50 -25.84 26.32 78.56 -25.99 26.74 81.25 -27.29 26.04 80.68 -28.13 26.88 80.67 -25.89 28.33 80.32 -25.52 2 0 19.15-999 ?-999 ?-999 ? O1 PEG B 121 mTHR.B 104 27.41 82.37 -27.58 27.99 82.72 -26.84 27.80 82.18 -30.04 27.68 82.58 -31.18 27.25 83.00 -28.88 27.89 84.39 -28.93 2 0 22.50-999 ?-999 ?-999 ? O1 PEG B 121 mGLU.B 105 28.38 81.01 -29.77 28.40 80.79 -28.80 28.12 78.87 -31.00 28.63 77.91 -31.55 28.92 80.17 -30.84 30.37 79.86 -30.52 2 0 22.13-999 ?-999 ?-999 ? O1 PEG B 121 mGLY.B 106 26.89 78.87 -30.48 26.65 79.73 -30.04 26.21 76.54 -29.64 25.50 75.54 -29.76 25.98 77.74 -30.56-999.99-999.99-999.99 1 0 19.11-999 ?-999 ?-999 ? O1 PEG B 121 mARG.B 107 27.17 76.60 -28.72 27.64 77.48 -28.67 26.96 75.61 -26.45 26.92 76.75 -25.96 27.47 75.43 -27.87 28.97 75.12 -27.91 2 0 16.61-999 ?-999 ?-999 ? O1 PEG B 121 mILE^B 108 26.59 74.51 -25.80 26.76 73.66 -26.31 26.97 75.05 -23.37 27.99 74.42 -23.11 25.99 74.56 -24.44 25.40 73.17 -24.00 3 0 13.42-999 ?-999 ?-999 ? O1 PEG B 121 mASP^B 109 26.67 76.18 -22.76 25.81 76.59 -23.07 26.96 76.70 -20.30 27.66 76.93 -19.32 27.54 76.77 -21.71 27.93 78.22 -22.04 2 0 14.93-999 ?-999 ?-999 ? C1 PEG B 121 mASN^B 110 25.68 76.37 -20.18 25.20 76.15 -21.03 23.80 75.50 -18.80 22.94 75.64 -19.66 25.07 76.35 -18.86 24.75 77.79 -18.43 2 0 12.63-999 ?-999 ?-999 ? C1 PEG B 121 mVAL^B 111 23.70 74.61 -17.82 24.50 74.54 -17.23 22.06 73.71 -16.22 22.87 73.43 -15.34 22.48 73.81 -17.67 22.64 72.39 -18.20 3 0 9.15-999 ?-999 ?-999 ? C1 PEG B 121 mVAL^B 112 20.78 73.96 -15.96 20.23 74.22 -16.75 19.07 72.89 -14.68 18.07 73.19 -15.31 20.26 73.86 -14.62 19.85 75.25 -14.04 3 0 8.95-999 ?-999 ?-999 ? C1 PEG B 121 mGLY^B 113 19.19 71.75 -14.01 20.05 71.64 -13.52 17.34 70.65 -12.70 17.84 71.03 -11.63 18.14 70.74 -13.99-999.99-999.99-999.99 1 0 6.34-999 ?-999 ?-999 ? C1 PEG B 121 mPHE^B 114 16.11 70.16 -12.81 15.86 69.93 -13.75 14.51 68.59 -11.77 14.42 68.04 -12.84 15.20 69.97 -11.66 14.15 71.07 -11.63 3 0 6.64-999 ?-999 ?-999 ? O4 PEG B 121 mLEU^B 115 14.05 68.03 -10.66 14.20 68.57 -9.84 11.86 66.88 -10.61 11.37 67.81 -9.97 13.38 66.72 -10.68 13.86 65.85 -9.53 3 0 -5.88-999 ?-999 ?-999 ? O4 PEG B 121s mASP^B 116 11.17 65.97 -11.29 11.75 65.30 -11.75 9.21 64.52 -10.98 9.86 63.53 -11.27 9.72 65.91 -11.36 9.24 66.18 -12.81 2 0 8.85-999 ?-999 ?-999 ? O4 PEG B 121 mGLY.B 117 8.04 64.44 -10.35 7.67 65.33 -10.08 6.45 62.89 -11.28 6.90 62.96 -12.43 7.38 63.16 -10.08-999.99-999.99-999.99 1 0 11.27-999 ?-999 ?-999 ? O4 PEG B 121 mALA.B 118 5.16 62.60 -11.06 4.88 62.55 -10.10 3.54 63.70 -12.56 3.93 64.42 -13.50 4.26 62.39 -12.20 3.26 61.26 -11.91 2 0 14.16-999 ?-999 ?-999 ? O4 PEG B 121