HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-DEC-08 3FF4 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CYTOPHAGA HUTCHINSONII ATCC 33406; SOURCE 3 ORGANISM_TAXID: 269798; SOURCE 4 ATCC: 33406; SOURCE 5 GENE: CHU_1412; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR C.CHANG,L.VOLKART,K.BUCK,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 113 8 HET PEG A 201 7 SITE 1 AC1 7 GLY A 108 CYS A 109 VAL A 112 MSE A 113 mASN.A -1 56.42 6.97 -8.96 56.35 5.99 -8.75 57.76 9.11 -8.58 58.55 8.46 -7.87 56.52 8.43 -9.26 55.15 9.13 -8.97 2 0 12.51-999 ?-999 ?-999 ? O4 PEG A 201 mALA.A 0 57.92 10.41 -8.83 57.13 10.82 -9.30 59.11 11.57 -7.00 58.05 11.57 -6.34 59.11 11.18 -8.48 59.15 12.44 -9.33 2 0 15.25-999 ?-999 ?-999 ? O4 PEG A 201 mMETA 1 60.31 11.91 -6.51 61.07 11.71 -7.12 59.88 13.91 -5.24 60.11 14.66 -6.19 60.47 12.52 -5.21 61.94 12.54 -4.82 2 0 16.54-999 ?-999 ?-999 ? O4 PEG A 201 mLYS.A 2 59.09 14.25 -4.24 58.95 13.53 -3.56 58.79 16.19 -2.80 58.56 15.58 -1.75 58.48 15.56 -4.14 56.96 15.46 -4.35 2 0 16.08-999 ?-999 ?-999 ? O4 PEG A 201 mLYS.A 3 59.33 17.41 -2.83 59.57 17.74 -3.74 58.20 18.54 -0.99 57.41 19.31 -1.56 59.53 18.16 -1.61 60.37 19.41 -1.84 2 0 18.51-999 ?-999 ?-999 ? O2 PEG A 201 mTHR^A 4 57.96 18.00 0.20 58.78 17.60 0.62 56.65 18.71 2.20 57.34 18.29 3.15 56.64 18.01 0.84 56.08 16.57 0.99 2 0 16.29-999 ?-999 ?-999 ? O2 PEG A 201 mLEU^A 5 55.88 19.78 2.31 55.38 20.02 1.47 54.58 19.99 4.34 53.45 20.01 3.81 55.81 20.51 3.58 55.73 22.03 3.33 3 0 17.89-999 ?-999 ?-999 ? C1 PEG A 201 mILE^A 6 54.79 19.54 5.58 55.76 19.51 5.83 53.31 20.26 7.37 54.11 20.69 8.22 53.69 19.11 6.48 54.14 17.93 7.37 3 0 16.37-999 ?-999 ?-999 ? C1 PEG A 201 mLEU^A 7 52.08 20.75 7.19 51.55 20.28 6.49 50.60 21.35 9.02 49.53 20.80 8.72 51.58 21.86 7.94 50.90 22.87 6.99 3 0 17.69-999 ?-999 ?-999 ? C1 PEG A 201 mGLY.A 8 50.99 21.56 10.27 51.71 22.24 10.37 51.30 19.75 11.93 50.83 18.86 12.67 50.40 20.86 11.40-999.99-999.99-999.99 1 0 18.32-999 ?-999 ?-999 ? C1 PEG A 201 mALA.A 9 52.60 19.79 11.61 52.86 20.56 11.02 53.51 18.63 13.63 53.35 19.62 14.35 53.54 18.77 12.10 54.94 19.07 11.66 2 0 19.05-999 ?-999 ?-999 ? C1 PEG A 201 mTHR.A 10 53.65 17.40 14.13 53.78 16.70 13.43 54.58 16.02 15.93 54.81 15.14 15.08 53.61 17.14 15.59 52.17 16.84 16.12 2 0 20.76-999 ?-999 ?-999 ? C1 PEG A 201 mPRO.A 11 55.21 16.06 17.13 55.07 16.88 17.68 55.24 13.69 18.04 55.82 12.59 18.16 56.04 14.90 17.50 56.98 15.48 18.58 3 0 22.80-999 ?-999 ?-999 ? C1 PEG A 201 mGLU.A 12 53.95 13.88 18.34 53.65 14.83 18.21 52.97 11.68 17.78 52.39 11.85 16.71 53.06 12.81 18.81 51.65 13.36 19.08 2 0 21.82-999 ?-999 ?-999 ? C1 PEG A 201 mTHR.A 13 53.54 10.52 18.12 53.83 10.48 19.08 52.40 8.75 16.69 52.40 8.04 15.68 53.70 9.42 17.15 54.69 8.32 17.65 2 0 20.33-999 ?-999 ?-999 ? C1 PEG A 201 mASN.A 14 51.32 8.98 17.41 51.48 9.55 18.21 49.23 9.34 16.13 48.17 8.96 15.61 50.02 8.42 17.06 49.20 8.18 18.33 2 0 18.33-999 ?-999 ?-999 ? O1 PEG A 201 mARG~A 15 49.73 10.55 15.92 50.60 10.73 16.37 49.37 11.34 13.62 50.54 11.02 13.27 49.03 11.52 15.09 49.30 12.95 15.56 2 0 16.47-999 ?-999 ?-999 ? O1 PEG A 201 mTYR~A 16 48.36 11.55 12.77 47.51 11.82 13.20 49.63 12.24 10.70 50.26 11.80 9.76 48.52 11.39 11.33 47.18 11.48 10.57 3 0 12.98-999 ?-999 ?-999 ? C1 PEG A 201 mALA~A 17 49.89 13.44 11.22 49.29 13.71 11.98 52.35 13.60 10.90 53.29 13.80 10.10 51.00 14.25 10.66 51.00 15.69 11.21 2 0 14.54-999 ?-999 ?-999 ? C1 PEG A 201 mTYR~A 18 52.46 12.85 12.00 51.66 12.89 12.60 53.69 10.84 11.38 54.70 10.61 10.70 53.65 12.06 12.29 53.72 11.64 13.76 3 0 16.72-999 ?-999 ?-999 ? C1 PEG A 201 mLEU~A 19 52.60 10.08 11.35 51.88 10.32 11.99 52.94 9.43 8.96 53.69 8.72 8.28 52.53 8.98 10.40 51.15 8.33 10.43 3 0 14.22-999 ?-999 ?-999 ? C1 PEG A 201 mALA~A 20 52.49 10.61 8.53 51.94 11.14 9.18 54.30 11.28 6.99 54.85 10.91 5.96 52.80 11.06 7.18 52.03 12.32 6.81 2 0 12.49-999 ?-999 ?-999 ? C1 PEG A 201 mALA~A 21 54.94 11.90 7.98 54.36 12.17 8.75 57.13 10.83 7.74 58.02 10.75 6.89 56.38 12.15 7.91 56.88 12.91 9.12 2 0 16.04-999 ?-999 ?-999 ? C1 PEG A 201 mGLU~A 22 56.73 9.82 8.52 56.00 10.07 9.16 57.15 7.85 7.05 58.12 7.31 6.52 57.31 8.47 8.44 56.68 7.51 9.45 2 0 16.73-999 ?-999 ?-999 ? C1 PEG A 201 mARG~A 23 55.94 7.91 6.48 55.22 8.35 7.02 56.49 8.14 4.08 57.12 7.56 3.20 55.74 7.33 5.15 54.27 7.17 4.77 2 0 13.93-999 ?-999 ?-999 ? C1 PEG A 201 mLEU~A 24 56.42 9.48 4.14 55.85 9.83 4.88 58.61 9.99 3.20 59.24 9.74 2.16 57.13 10.31 3.17 56.92 11.79 3.48 3 0 14.49-999 ?-999 ?-999 ? C4 PEG A 201 mLYS~A 25 59.15 9.97 4.42 58.51 10.16 5.17 60.92 8.32 4.06 61.90 8.20 3.34 60.55 9.68 4.61 60.97 9.80 6.07 2 0 18.03-999 ?-999 ?-999 ? C4 PEG A 201 mSER~A 26 60.13 7.28 4.37 59.31 7.51 4.89 60.38 5.80 2.43 60.99 4.92 1.83 60.53 5.93 3.93 59.75 4.81 4.64 2 0 17.58-999 ?-999 ?-999 ? C4 PEG A 201 mHIS~A 27 59.56 6.66 1.83 59.06 7.26 2.46 60.51 7.57 -0.29 60.66 7.53 -1.50 59.44 6.71 0.38 58.03 7.15 -0.07 3 0 15.30-999 ?-999 ?-999 ? C4 PEG A 201 mGLY~A 28 61.28 8.32 0.50 61.01 8.33 1.46 62.14 10.54 -0.37 63.01 11.25 -0.88 62.42 9.08 -0.04-999.99-999.99-999.99 1 0 18.20-999 ?-999 ?-999 ? C4 PEG A 201 mHIS.A 29 60.92 10.99 -0.08 60.28 10.29 0.22 61.24 13.22 0.90 61.29 12.75 2.04 60.59 12.41 -0.22 59.08 12.61 -0.17 3 0 17.10-999 ?-999 ?-999 ? C4 PEG A 201 mGLU.A 30 61.72 14.41 0.58 61.78 14.58 -0.41 60.87 15.97 2.26 60.03 16.57 1.57 62.13 15.38 1.60 62.99 16.49 0.98 2 0 19.97-999 ?-999 ?-999 ? C4 PEG A 201 mPHE^A 31 60.72 15.76 3.56 61.42 15.17 3.96 60.09 17.57 5.11 61.26 17.59 5.60 59.60 16.37 4.31 58.86 15.35 5.20 3 0 18.90-999 ?-999 ?-999 ? C1 PEG A 201 mILE^A 32 59.22 18.57 5.25 58.36 18.45 4.75 58.44 19.99 7.11 57.33 20.36 6.72 59.54 19.74 6.07 59.75 21.00 5.21 3 0 20.90-999 ?-999 ?-999 ? C1 PEG A 201 mPRO^A 33 58.75 19.81 8.42 59.70 19.58 8.61 57.51 21.39 9.92 58.45 22.03 10.44 57.71 19.94 9.46 58.25 19.11 10.61 3 0 20.90-999 ?-999 ?-999 ? C1 PEG A 201 mVAL^A 34 56.28 21.89 9.71 55.66 21.25 9.27 54.62 23.14 10.94 53.72 22.34 10.67 55.90 23.24 10.10 55.68 24.17 8.88 3 0 22.00-999 ?-999 ?-999 ? C1 PEG A 201 mGLY.A 35 54.56 23.94 11.99 55.39 24.46 12.18 53.56 24.81 14.05 54.58 25.52 14.19 53.34 24.02 12.80-999.99-999.99-999.99 1 0 22.57-999 ?-999 ?-999 ? C1 PEG A 201 mARG.A 36 52.61 24.69 14.98 51.88 24.06 14.74 53.30 24.62 17.37 53.83 25.20 18.31 52.66 25.42 16.24 51.25 25.86 16.65 2 0 25.32-999 ?-999 ?-999 ? C1 PEG A 201 mLYS.A 37 53.25 23.29 17.26 52.82 22.97 16.42 55.32 22.43 18.35 55.97 22.43 17.31 53.79 22.41 18.32 53.26 20.98 18.13 2 0 25.38-999 ?-999 ?-999 ? C1 PEG A 201 mLYS.A 38 55.87 22.47 19.56 55.20 22.54 20.29 57.80 20.97 19.66 57.09 20.03 20.04 57.31 22.41 19.78 57.63 22.93 21.18 2 0 28.10-999 ?-999 ?-999 ? C1 PEG A 201 mGLY.A 39 59.01 20.78 19.14 59.45 21.60 18.79 60.34 19.08 17.85 60.66 19.94 17.03 59.59 19.44 19.12-999.99-999.99-999.99 1 0 27.61-999 ?-999 ?-999 ? C1 PEG A 201 mGLU^A 40 60.65 17.79 17.74 60.39 17.23 18.52 60.41 16.21 15.92 59.54 15.64 16.59 61.33 17.25 16.56 62.68 16.59 16.93 2 0 26.25-999 ?-999 ?-999 ? C1 PEG A 201 mVAL^A 41 60.58 16.00 14.62 61.20 16.66 14.18 61.03 14.24 13.10 61.65 14.85 12.23 59.93 14.92 13.90 58.80 15.42 12.97 3 0 22.89-999 ?-999 ?-999 ? C1 PEG A 201 mLEU.A 42 61.31 12.99 13.46 60.74 12.64 14.20 63.64 13.01 12.58 64.21 13.00 11.50 62.36 12.21 12.80 61.84 11.65 11.47 3 0 23.60-999 ?-999 ?-999 ? C1 PEG A 201 mGLY.A 43 64.09 13.72 13.60 63.48 13.74 14.40 65.32 15.87 13.08 66.33 16.55 13.14 65.37 14.41 13.51-999.99-999.99-999.99 1 0 26.87-999 ?-999 ?-999 ? C1 PEG A 201 mLYS^A 44 64.15 16.35 12.65 63.38 15.71 12.68 63.22 18.55 13.19 62.10 18.16 13.57 64.02 17.74 12.20 63.35 17.80 10.84 2 0 26.05-999 ?-999 ?-999 ? C1 PEG A 201 mTHR^A 45 63.80 19.67 13.61 64.73 19.80 13.29 61.84 21.07 13.73 61.92 21.43 12.56 63.09 20.62 14.47 63.99 21.86 14.76 2 0 27.59-999 ?-999 ?-999 ? C1 PEG A 201 mILE.A 46 60.69 21.07 14.39 60.74 20.68 15.31 59.62 23.10 13.72 59.93 23.76 14.73 59.47 21.59 13.80 58.22 21.26 14.65 3 0 25.17-999 ?-999 ?-999 ? C1 PEG A 201 mILE.A 47 59.41 23.65 12.53 59.16 23.00 11.81 58.29 25.82 12.83 57.16 25.57 12.36 59.54 25.10 12.31 59.83 25.42 10.82 3 0 26.44-999 ?-999 ?-999 ? C1 PEG A 201 mASN.A 48 58.49 26.67 13.84 59.45 26.82 14.10 57.10 28.69 13.90 56.06 29.27 14.17 57.36 27.32 14.48 57.53 27.39 16.00 2 0 27.71-999 ?-999 ?-999 ? C1 PEG A 201 mGLU.A 49 58.04 29.23 13.12 58.92 28.76 13.12 57.19 29.99 10.98 56.90 28.81 10.76 57.74 30.43 12.33 58.95 31.35 12.15 2 0 29.10-999 ?-999 ?-999 ? C1 PEG A 201 mARG.A 50 57.04 30.96 10.07 57.27 31.88 10.40 57.57 31.14 7.65 57.28 32.08 6.89 56.57 30.67 8.74 55.15 31.23 8.55 2 0 27.34-999 ?-999 ?-999 ? C1 PEG A 201 mPRO.A 51 58.75 30.49 7.56 58.92 29.74 8.20 59.16 30.55 5.12 58.62 29.44 4.96 59.68 30.95 6.51 60.96 30.18 6.84 3 0 28.65-999 ?-999 ?-999 ? C1 PEG A 201 mVAL.A 52 59.30 31.44 4.13 59.70 32.31 4.40 59.94 30.21 2.10 60.96 30.70 1.61 58.87 31.09 2.77 58.51 32.34 1.91 3 0 27.46-999 ?-999 ?-999 ? O2 PEG A 201 mILE.A 53 59.72 28.91 2.13 58.83 28.66 2.51 60.46 27.76 0.14 59.32 27.58 -0.32 60.68 27.95 1.64 60.58 26.61 2.45 3 0 25.95-999 ?-999 ?-999 ? O2 PEG A 201 mGLU.A 54 61.56 27.79 -0.61 62.41 27.92 -0.09 61.39 26.17 -2.50 61.81 25.26 -1.78 61.53 27.64 -2.06 62.78 28.29 -2.68 2 0 26.00-999 ?-999 ?-999 ? O2 PEG A 201 mGLY.A 55 60.78 25.96 -3.66 60.40 26.79 -4.08 59.76 23.61 -3.59 59.91 22.42 -3.84 60.67 24.64 -4.25-999.99-999.99-999.99 1 0 23.35-999 ?-999 ?-999 ? O2 PEG A 201 mVAL.A 56 58.81 24.03 -2.76 58.84 25.01 -2.55 56.91 22.53 -3.33 56.26 23.31 -4.04 57.83 23.06 -2.21 57.02 23.65 -1.03 3 0 20.13-999 ?-999 ?-999 ? O2 PEG A 201 mASP.A 57 56.85 21.23 -3.51 57.48 20.71 -2.92 54.53 20.53 -3.90 53.53 20.94 -4.53 55.94 20.63 -4.48 56.46 19.25 -4.89 2 0 17.22-999 ?-999 ?-999 ? O2 PEG A 201 mTHR^A 58 54.44 19.96 -2.70 55.33 19.78 -2.28 53.16 20.19 -0.65 54.10 20.00 0.12 53.19 19.63 -2.07 52.99 18.08 -2.01 2 0 14.45-999 ?-999 ?-999 ? O2 PEG A 201 mVAL^A 59 52.08 20.88 -0.29 51.50 21.18 -1.06 50.76 20.05 1.52 49.72 19.89 0.88 51.78 21.14 1.11 51.25 22.55 1.34 3 0 15.16-999 ?-999 ?-999 ? O2 PEG A 201 mTHR^A 60 51.08 19.28 2.55 52.01 19.42 2.89 49.59 18.81 4.46 50.35 19.07 5.41 50.11 18.32 3.10 50.63 16.83 3.10 2 0 12.45-999 ?-999 ?-999 ? C1 PEG A 201 mLEU^A 61 48.28 18.97 4.51 47.80 18.57 3.72 47.12 18.75 6.70 46.36 17.79 6.45 47.60 19.67 5.59 46.36 20.37 5.05 3 0 13.21-999 ?-999 ?-999 ? C1 PEG A 201 mTYR.A 62 47.53 19.08 7.93 48.21 19.82 7.96 46.57 19.42 10.13 46.85 19.24 11.30 47.04 18.41 9.11 48.09 17.46 9.72 3 0 13.99-999 ?-999 ?-999 ? C1 PEG A 201 mILE.A 63 45.93 20.50 9.70 45.88 20.57 8.70 43.88 21.59 10.22 43.55 21.40 9.06 45.34 21.49 10.61 46.01 22.90 10.50 3 0 16.84-999 ?-999 ?-999 ? C1 PEG A 201 mASN~A 64 43.02 21.84 11.19 43.42 22.00 12.09 41.27 23.17 10.16 42.08 24.13 10.17 41.60 21.88 10.93 40.80 21.72 12.25 2 0 17.11-999 ?-999 ?-999 ? O1 PEG A 201 mPRO~A 65 40.09 23.20 9.51 39.51 22.40 9.63 39.73 25.68 9.44 40.11 26.70 8.85 39.72 24.34 8.69 38.33 23.98 8.17 3 0 18.16-999 ?-999 ?-999 ? O1 PEG A 201 mGLN~A 66 39.31 25.68 10.70 38.97 24.81 11.04 40.81 27.45 11.56 41.04 28.63 11.26 39.38 26.91 11.50 38.83 26.69 12.91 2 0 21.76-999 ?-999 ?-999 ? O1 PEG A 201 mASN~A 67 41.76 26.59 11.92 41.40 25.67 12.12 43.86 27.25 10.68 44.95 27.82 10.67 43.18 26.95 12.01 43.98 25.89 12.77 2 0 21.89-999 ?-999 ?-999 ? C1 PEG A 201 mGLN~A 68 43.22 26.88 9.57 42.35 26.42 9.72 43.66 28.61 7.89 44.50 29.13 7.19 43.77 27.14 8.25 43.06 26.32 7.17 2 0 20.26-999 ?-999 ?-999 ? C1 PEG A 201 mLEU~A 69 42.60 29.27 8.36 41.99 28.71 8.92 43.66 31.53 8.19 43.99 32.31 7.30 42.38 30.70 8.07 41.32 31.25 9.01 3 0 23.47-999 ?-999 ?-999 ? C1 PEG A 201 mSER.A 70 44.38 31.36 9.29 44.04 30.66 9.92 46.76 31.74 8.61 47.81 32.38 8.63 45.59 32.16 9.53 46.01 32.05 11.00 2 0 25.50-999 ?-999 ?-999 ? C1 PEG A 201 mGLU~A 71 46.57 30.67 7.83 45.64 30.30 7.87 47.45 30.29 5.45 48.34 29.93 4.67 47.64 30.12 6.97 47.85 28.62 7.26 2 0 23.05-999 ?-999 ?-999 ? C1 PEG A 201 mTYR~A 72 46.28 30.79 5.03 45.67 31.05 5.78 47.07 31.65 2.82 47.58 31.15 1.82 45.95 30.93 3.60 44.65 31.75 3.43 3 0 22.75-999 ?-999 ?-999 ? C1 PEG A 201 mASN~A 73 47.43 32.84 3.28 46.98 33.12 4.12 49.80 32.98 2.58 50.54 33.11 1.61 48.43 33.63 2.56 48.49 35.06 3.11 2 0 25.69-999 ?-999 ?-999 ? O2 PEG A 201 mTYR~A 74 50.13 32.27 3.66 49.44 32.28 4.39 51.43 30.40 2.70 52.40 30.25 1.94 51.39 31.53 3.73 51.66 31.01 5.15 3 0 24.67-999 ?-999 ?-999 ? C1 PEG A 201 mILE~A 75 50.35 29.64 2.64 49.64 29.88 3.30 50.43 29.13 0.23 51.26 28.63 -0.54 50.25 28.56 1.66 48.93 27.74 1.83 3 0 21.16-999 ?-999 ?-999 ? O2 PEG A 201 mLEU~A 76 49.68 30.19 -0.08 49.02 30.45 0.64 51.26 31.37 -1.61 51.80 31.11 -2.68 49.82 30.91 -1.35 48.83 32.09 -1.44 3 0 22.91-999 ?-999 ?-999 ? O2 PEG A 201 mSER~A 77 51.89 32.03 -0.63 51.35 32.18 0.19 54.27 31.32 -1.10 55.32 31.55 -1.70 53.28 32.48 -0.82 53.79 33.30 0.37 2 0 25.56-999 ?-999 ?-999 ? O2 PEG A 201 mLEU~A 78 53.94 30.10 -0.68 53.09 30.03 -0.15 54.69 28.56 -2.49 55.56 27.84 -3.01 54.80 28.97 -1.01 54.52 27.77 -0.11 3 0 23.06-999 ?-999 ?-999 ? O2 PEG A 201 mLYS~A 79 53.61 28.99 -3.14 53.03 29.60 -2.59 53.56 27.10 -4.79 54.28 26.74 -5.72 53.32 28.60 -4.53 54.14 29.46 -5.52 2 0 22.11-999 ?-999 ?-999 ? O2 PEG A 201 mPRO.A 80 52.97 26.22 -3.97 52.39 26.58 -3.24 52.49 24.36 -5.49 51.57 25.04 -5.90 53.21 24.79 -4.22 52.54 24.12 -3.02 3 0 18.71-999 ?-999 ?-999 ? O2 PEG A 201 mLYS.A 81 52.88 23.23 -6.07 53.73 22.84 -5.71 50.75 22.08 -6.67 49.76 22.11 -7.37 52.09 22.64 -7.16 52.88 21.51 -7.83 2 0 16.89-999 ?-999 ?-999 ? O2 PEG A 201 mARG^A 82 50.72 21.60 -5.43 51.53 21.80 -4.88 49.42 21.03 -3.45 50.42 21.12 -2.72 49.58 20.85 -4.95 49.77 19.35 -5.26 2 0 13.64-999 ?-999 ?-999 ? O2 PEG A 201 mVAL^A 83 48.17 21.06 -2.98 47.46 21.09 -3.68 46.98 19.84 -1.28 45.94 19.70 -1.94 47.90 21.04 -1.56 47.26 22.36 -1.07 3 0 12.93-999 ?-999 ?-999 ? O2 PEG A 201 mILE^A 84 47.38 18.98 -0.35 48.26 19.21 0.06 45.73 18.06 1.28 46.28 18.46 2.33 46.55 17.80 0.01 47.39 16.53 0.24 3 0 9.69-999 ?-999 ?-999 ? O2 PEG A 201 mPHE^A 85 44.41 17.91 1.14 44.14 17.76 0.19 43.18 16.54 2.81 42.32 15.79 2.29 43.44 17.96 2.25 42.12 18.60 1.77 3 0 9.57-999 ?-999 ?-999 ? C1 PEG A 201 mASN.A 86 43.96 16.17 3.83 44.66 16.84 4.09 42.47 14.87 5.30 41.90 15.94 5.53 43.80 14.88 4.52 45.02 14.59 5.39 2 0 7.75-999 ?-999 ?-999 ? C1 PEG A 201 mPRO.A 87 41.97 13.67 5.68 42.55 12.88 5.47 40.50 14.52 7.52 41.33 14.59 8.46 40.69 13.57 6.34 40.63 12.08 6.76 3 0 7.90-999 ?-999 ?-999 ? O1 PEG A 201 mGLY.A 88 39.39 15.25 7.42 38.87 15.06 6.60 39.56 17.62 8.17 39.28 18.54 8.95 38.98 16.23 8.41-999.99-999.99-999.99 1 0 11.51-999 ?-999 ?-999 ? O1 PEG A 201 mTHR.A 89 40.37 17.80 7.12 40.56 16.99 6.57 40.19 19.80 5.67 40.50 20.94 5.31 40.90 19.14 6.85 42.43 19.12 6.57 2 0 12.61-999 ?-999 ?-999 ? O1 PEG A 201 mGLU.A 90 39.24 19.09 5.05 39.04 18.21 5.48 37.98 21.01 4.10 37.35 21.29 5.13 38.54 19.59 3.86 37.40 18.66 3.41 2 0 12.29-999 ?-999 ?-999 ? O1 PEG A 201 mASN~A 91 38.18 21.88 3.12 38.56 21.50 2.28 37.54 23.83 1.89 38.45 24.13 1.12 37.84 23.28 3.28 39.00 24.02 3.96 2 0 15.77-999 ?-999 ?-999 ? C2 PEG A 201 mGLU~A 92 36.26 23.93 1.56 35.60 23.75 2.30 36.38 25.66 -0.21 36.91 25.81 -1.31 35.89 24.28 0.19 34.39 24.13 -0.07 2 0 16.75-999 ?-999 ?-999 ? C2 PEG A 201 mGLU~A 93 36.25 26.64 0.68 35.77 26.38 1.51 38.27 27.95 0.09 38.71 28.56 -0.90 36.77 27.98 0.42 36.52 28.92 1.61 2 0 19.94-999 ?-999 ?-999 ? C2 PEG A 201 mLEU~A 94 39.05 27.22 0.88 38.59 26.74 1.63 40.81 26.44 -0.71 41.67 26.87 -1.48 40.49 27.17 0.60 41.33 26.66 1.79 3 0 18.45-999 ?-999 ?-999 ? C2 PEG A 201 mGLU~A 95 40.12 25.33 -0.97 39.56 25.01 -0.20 40.04 25.65 -3.48 40.86 25.67 -4.41 40.22 24.67 -2.29 39.21 23.51 -2.37 2 0 15.89-999 ?-999 ?-999 ? C2 PEG A 201 mGLU~A 96 38.98 26.46 -3.44 38.42 26.36 -2.62 39.75 28.48 -4.62 40.16 28.83 -5.72 38.70 27.41 -4.52 37.36 28.08 -4.33 2 0 19.08-999 ?-999 ?-999 ? C2 PEG A 201 mILE~A 97 40.19 29.00 -3.47 39.75 28.63 -2.65 42.50 29.46 -4.10 43.14 30.11 -4.94 41.23 30.02 -3.46 41.49 30.55 -2.05 3 0 21.21-999 ?-999 ?-999 ? C2 PEG A 201 mLEU~A 98 42.85 28.24 -3.72 42.26 27.84 -3.01 43.88 27.41 -5.83 44.75 27.85 -6.59 44.02 27.57 -4.31 44.27 26.21 -3.66 3 0 18.78-999 ?-999 ?-999 ? O2 PEG A 201 mSER~A 99 42.81 26.75 -6.26 42.15 26.49 -5.55 42.51 27.71 -8.50 43.03 27.75 -9.60 42.62 26.43 -7.66 41.43 25.49 -7.82 2 0 18.33-999 ?-999 ?-999 ? O2 PEG A 201 mGLU~A 100 41.90 28.76 -7.95 41.43 28.53 -7.10 43.26 30.67 -8.76 43.48 31.46 -9.67 41.89 30.13 -8.52 41.30 31.13 -7.51 2 0 22.16-999 ?-999 ?-999 ? O2 PEG A 201 mASN~A 101 44.17 30.35 -7.84 43.82 29.76 -7.11 46.43 29.81 -8.62 47.64 29.86 -8.46 45.54 30.83 -7.93 46.10 31.18 -6.54 2 0 22.72-999 ?-999 ?-999 ? O2 PEG A 201 mGLY.A 102 45.84 28.89 -9.38 44.84 28.97 -9.42 47.31 26.78 -9.25 48.28 26.16 -9.71 46.62 27.86 -10.10-999.99-999.99-999.99 1 0 20.71-999 ?-999 ?-999 ? O2 PEG A 201 mILE.A 103 46.85 26.58 -8.02 46.12 27.22 -7.75 46.30 24.40 -7.03 45.11 24.67 -6.74 47.35 25.52 -7.13 47.68 26.08 -5.72 3 0 17.71-999 ?-999 ?-999 ? O2 PEG A 201 mGLU^A 104 46.73 23.15 -7.28 47.71 23.03 -7.40 45.39 21.57 -5.93 46.22 21.04 -5.20 45.78 22.06 -7.34 46.35 20.90 -8.16 2 0 14.25-999 ?-999 ?-999 ? O2 PEG A 201 mPRO^A 105 44.10 21.75 -5.56 43.52 22.29 -6.17 43.37 19.65 -4.58 42.76 19.31 -5.60 43.67 21.15 -4.32 42.39 21.91 -3.99 3 0 12.40-999 ?-999 ?-999 ? O2 PEG A 201 mVAL^A 106 43.80 18.78 -3.69 44.31 19.21 -2.94 43.01 16.81 -2.48 43.64 17.00 -1.45 43.55 17.33 -3.81 44.86 16.54 -4.11 3 0 8.55-999 ?-999 ?-999 ? O2 PEG A 201 mILE^A 107 41.83 16.20 -2.51 41.40 16.19 -3.41 41.67 14.12 -1.29 41.36 13.40 -2.21 41.24 15.59 -1.32 39.69 15.78 -1.28 3 0 6.75-999 ?-999 ?-999 ? C2 PEG A 201 mGLY.A 108 42.42 13.70 -0.27 42.69 14.43 0.37 43.63 12.15 1.14 43.94 13.14 1.79 42.79 12.30 -0.12-999.99-999.99-999.99 1 0 -3.61-999 ?-999 ?-999 ? C1 PEG A 201s mCYH~A 109 44.00 10.92 1.49 43.61 10.21 0.91 46.29 10.45 2.06 46.52 9.60 1.17 44.89 10.66 2.61 44.41 9.43 3.39 2 0 -3.87-999 ?-999 ?-999 ? C1 PEG A 201s mTHR~A 110 47.23 11.26 2.55 46.88 11.96 3.18 49.14 9.69 2.30 49.85 9.24 1.42 48.64 11.13 2.19 49.55 12.09 3.02 2 0 6.64-999 ?-999 ?-999 ? C1 PEG A 201 mLEU~A 111 48.76 8.96 3.36 48.17 9.44 4.00 48.66 6.66 2.43 49.42 5.91 1.80 49.21 7.57 3.54 48.80 7.02 4.92 3 0 7.35-999 ?-999 ?-999 ? C1 PEG A 201 mVAL~A 112 47.36 6.74 2.17 46.87 7.37 2.78 47.33 6.30 -0.25 47.62 5.38 -1.04 46.71 5.97 1.11 45.20 6.18 1.11 3 0 -4.83-999 ?-999 ?-999 ? C1 PEG A 201s mMETA 113 47.58 7.58 -0.49 47.33 8.21 0.24 49.56 7.42 -1.97 49.89 6.97 -3.07 48.17 8.01 -1.75 48.15 9.53 -1.87 2 0 -4.02-999 ?-999 ?-999 ? C4 PEG A 201s mLEU~A 114 50.38 7.40 -0.92 50.01 7.78 -0.07 51.63 5.37 -1.35 52.37 4.84 -2.19 51.72 6.86 -1.05 52.56 7.15 0.21 3 0 7.49-999 ?-999 ?-999 ? C4 PEG A 201 mSER~A 115 50.69 4.70 -0.70 50.13 5.25 -0.08 49.91 2.93 -2.25 50.32 1.97 -2.90 50.51 3.26 -0.88 49.64 2.70 0.25 2 0 7.52-999 ?-999 ?-999 ? C4 PEG A 201 mALA~A 116 48.96 3.76 -2.69 48.79 4.53 -2.09 49.07 3.90 -5.15 48.72 3.53 -6.26 48.24 3.54 -3.94 46.95 4.32 -3.93 2 0 -4.93-999 ?-999 ?-999 ? O4 PEG A 201s mGLY.A 117 50.16 4.63 -4.94 50.34 4.85 -3.98 50.51 6.35 -6.69 50.91 6.69 -7.81 51.02 5.07 -6.04-999.99-999.99-999.99 1 0 6.55-999 ?-999 ?-999 ? O4 PEG A 201 mTHR.A 118 49.65 7.07 -5.99 49.41 6.70 -5.10 49.68 9.57 -5.87 49.32 10.68 -6.27 49.12 8.31 -6.54 47.60 8.36 -6.44 2 0 -4.73-999 ?-999 ?-999 ? O4 PEG A 201s mPHE.A 119 50.54 9.42 -4.87 50.63 8.48 -4.52 52.20 11.21 -5.40 52.93 10.50 -6.10 51.27 10.57 -4.35 52.07 10.23 -3.09 3 0 7.33-999 ?-999 ?-999 ? O4 PEG A 201