HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 22-JAN-09 3FYB COMPND PROTEIN OF UNKNOWN FUNCTION (DUF1244); COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ALCANIVORAX BORKUMENSIS SK2; SOURCE 3 ORGANISM_TAXID: 393595; SOURCE 4 STRAIN: SK2 / ATCC 700651 / DSM 11573; SOURCE 5 GENE: ABO_0290; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) CODONPLUS RIPL; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: P15TVLIC; SOURCE 11 OTHER_DETAILS: DIGESTED WITH TEV TO REMOVE THE N-TERMINAL HIS TAG AUTHOR A.U.SINGER,E.EVDOKIMOVA,O.KAGAN,A.M.EDWARDS,A.JOACHIMIAK,A.SAVCHENKO, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 12 8 HET MSE A 36 8 HET MSE A 51 8 HET MSE A 73 8 HET MSE B 1 8 HET MSE B 12 8 HET MSE B 36 8 HET MSE B 51 8 HET MSE B 73 8 HET CL A 104 1 HET CL A 105 1 HET CA A 106 1 HET PEG A 107 14 HET EDO A 108 4 HET CL B 104 1 HET CA B 105 1 HET PEG B 106 7 SITE 1 AC1 3 ASN A 32 TRP A 78 GLN A 83 SITE 1 AC2 3 ASN A 32 ASN A 44 GLN A 83 SITE 1 AC3 1 VAL A 70 SITE 1 AC4 5 ALA A 15 ARG A 18 ARG A 22 HOH A 241 SITE 1 AC5 6 GLY A 65 TYR A 69 HOH A 192 HOH A 236 SITE 1 AC6 4 GLN B 31 ASN B 32 TRP B 78 GLN B 83 SITE 1 AC7 6 GLN A 57 LYS A 84 SER B 8 THR B 55 mGLY~A 0 27.82 39.13 4.22 27.40 38.49 3.57 28.93 41.34 4.52 28.64 41.61 3.36 28.44 40.08 5.19-999.99-999.99-999.99 1 0 11.31-999 ?-999 ?-999 ? C4 PEG B 106 mMETA 1 29.70 42.14 5.27 29.87 41.79 6.20 31.15 43.22 3.56 31.12 44.00 2.61 30.23 43.41 4.76 30.95 44.19 5.86 2 0 12.05-999 ?-999 ?-999 ? CA CA B 105 mALA~A 2 31.94 42.14 3.61 31.84 41.59 4.44 32.18 41.62 1.21 32.82 41.80 0.17 32.87 41.80 2.55 33.67 40.54 2.92 2 0 13.05-999 ?-999 ?-999 ? CA CA B 105 mASP~A 3 30.89 41.26 1.24 30.51 41.19 2.16 29.44 42.21 -0.58 28.95 42.16 -1.71 30.10 40.98 0.04 29.05 39.93 0.35 2 0 12.81-999 ?-999 ?-999 ? C4 PEG B 106 mILE~A 4 29.43 43.32 0.16 29.95 43.24 1.02 29.66 45.40 -1.11 30.84 45.53 -0.83 28.75 44.53 -0.26 28.20 45.30 0.98 3 0 11.93-999 ?-999 ?-999 ? O2 PEG B 106 mASP~A 5 29.09 46.00 -2.16 28.11 45.79 -2.26 30.40 48.08 -2.32 29.77 48.56 -1.37 29.84 46.88 -3.08 28.98 47.31 -4.27 2 0 14.45-999 ?-999 ?-999 ? O2 PEG B 106 mGLN~A 6 31.55 48.58 -2.76 31.90 48.17 -3.61 31.45 50.99 -1.97 31.56 51.69 -0.99 32.21 49.64 -2.03 33.65 49.80 -2.50 2 0 16.54-999 ?-999 ?-999 ? O4 APEG A 107 mALA~A 7 30.67 51.33 -2.99 30.71 50.70 -3.77 28.73 52.48 -1.84 28.52 53.42 -1.08 29.84 52.56 -2.93 29.24 52.90 -4.32 2 0 14.09-999 ?-999 ?-999 ? O4 APEG A 107 mSER~A 8 28.05 51.33 -1.76 28.31 50.65 -2.45 27.67 51.09 0.65 27.11 51.69 1.56 27.04 51.08 -0.74 26.30 49.76 -0.94 2 0 11.83-999 ?-999 ?-999 ? O4 APEG A 107 mLYS~A 9 28.79 50.42 0.80 29.11 49.99 -0.04 29.80 51.76 2.67 29.60 52.06 3.86 29.47 50.37 2.14 30.73 49.50 2.07 2 0 12.47-999 ?-999 ?-999 ? O4 APEG A 107 mTHR~A 10 30.32 52.61 1.78 30.44 52.22 0.86 29.44 54.75 2.55 29.45 55.43 3.57 30.68 53.98 2.14 31.42 54.69 0.98 2 0 11.53-999 ?-999 ?-999 ? O4 APEG A 107 mGLU~A 11 28.35 54.61 1.80 28.48 54.04 0.99 26.56 54.78 3.49 26.09 55.57 4.28 27.09 55.25 2.14 26.06 55.02 1.02 2 0 8.09-999 ?-999 ?-999 ? O4 APEG A 107 mMETA 12 26.70 53.48 3.75 27.15 52.96 3.03 27.06 53.38 6.20 26.52 53.66 7.28 26.22 52.90 5.02 26.27 51.38 4.99 2 0 7.79-999 ?-999 ?-999 ? O4 APEG A 107 mGLU~A 13 28.37 53.45 6.01 28.69 53.20 5.09 28.96 55.38 7.39 28.83 55.78 8.55 29.25 53.89 7.10 30.73 53.69 6.74 2 0 8.92-999 ?-999 ?-999 ? O4 BPEG A 107 mALA~A 14 28.85 56.17 6.33 29.08 55.69 5.48 27.06 57.76 7.12 26.96 58.59 8.03 28.42 57.59 6.40 28.32 58.19 4.99 2 0 6.90-999 ?-999 ?-999 ? C4 BPEG A 107 mALA~A 15 26.04 57.02 6.67 26.26 56.49 5.85 24.79 56.66 8.84 24.11 57.30 9.69 24.70 57.02 7.34 23.72 56.08 6.61 2 0 -3.60-999 ?-999 ?-999 ? C4 BPEG A 107s mALA~A 16 25.61 55.65 9.17 26.08 55.23 8.39 26.42 56.34 11.40 26.04 56.58 12.55 25.77 55.22 10.58 26.56 53.92 10.69 2 0 5.32-999 ?-999 ?-999 ? O4 BPEG A 107 mPHE~A 17 27.41 57.02 10.80 27.68 56.68 9.90 27.00 59.33 11.70 26.92 59.88 12.84 28.02 58.19 11.45 29.19 58.70 10.65 3 0 6.81-999 ?-999 ?-999 ? O4 BPEG A 107 mARG~A 18 26.27 59.72 10.66 26.50 59.29 9.79 24.19 60.27 11.93 23.75 61.10 12.74 25.21 60.71 10.85 24.49 61.02 9.53 2 0 -4.70-999 ?-999 ?-999 ? C4 BPEG A 107s mHIS~A 19 23.86 58.97 11.99 24.25 58.41 11.26 23.61 58.67 14.44 22.97 59.09 15.39 23.00 58.45 13.06 22.69 56.95 12.82 3 0 4.29-999 ?-999 ?-999 ? O4 BPEG A 107 mLEU~A 20 24.91 58.44 14.55 25.35 58.09 13.73 25.48 60.17 16.23 25.26 60.46 17.41 25.58 58.70 15.81 27.04 58.24 15.76 3 0 7.88-999 ?-999 ?-999 ? O4 BPEG A 107 mLEU~A 21 25.68 61.09 15.27 25.95 60.71 14.39 24.11 62.87 16.00 23.94 63.63 16.96 25.52 62.53 15.52 25.87 63.35 14.26 3 0 4.88-999 ?-999 ?-999 ? CA CA A 106 mARG~A 22 23.10 62.28 15.39 23.35 61.70 14.61 21.53 62.00 17.31 20.88 62.67 18.17 21.72 62.52 15.89 20.66 61.92 14.96 2 0 -5.08-999 ?-999 ?-999 ? CA CA A 106s mHIS~A 23 22.02 60.78 17.55 22.42 60.33 16.75 22.61 61.08 19.95 22.02 61.33 21.01 21.98 60.18 18.88 22.68 58.83 18.89 3 0 8.21-999 ?-999 ?-999 ? CA CA A 106 mLEU~A 24 23.82 61.56 19.69 24.20 61.29 18.82 23.71 63.78 20.87 23.60 64.30 22.00 24.47 62.45 20.67 25.93 62.66 20.30 3 0 7.57-999 ?-999 ?-999 ? CA CA A 106 mASP~A 25 23.18 64.31 19.77 23.41 63.80 18.93 21.05 65.33 20.59 20.50 66.31 21.14 22.35 65.52 19.79 22.07 65.98 18.36 2 0 5.51-999 ?-999 ?-999 ? CA CA A 106 mGLU~A 26 20.55 64.10 20.63 21.09 63.44 20.10 19.62 63.42 22.84 18.69 63.21 23.63 19.34 63.74 21.38 18.65 62.58 20.67 2 0 8.66-999 ?-999 ?-999 ? CA CA A 106 mHIS.A 27 20.90 63.42 23.20 21.51 63.63 22.44 22.39 64.18 25.01 23.54 63.87 25.34 21.37 63.12 24.56 22.00 61.72 24.60 3 0 10.29-999 ?-999 ?-999 ? CL CL A 104 mLYS.A 28 21.94 65.43 25.01 20.98 65.52 24.78 23.25 66.56 26.80 24.22 67.25 27.19 22.82 66.57 25.33 22.11 67.86 24.98 2 0 7.44-999 ?-999 ?-999 ? CL CL A 104 mASP.A 29 22.53 65.76 27.60 21.73 65.38 27.15 24.12 64.54 29.10 24.70 64.42 30.19 22.90 65.46 28.99 21.72 64.78 29.73 2 0 7.58-999 ?-999 ?-999 ? CL CL A 104 mVAL.A 30 24.48 63.87 28.00 23.86 64.00 27.22 26.88 63.93 27.80 27.06 64.56 26.76 25.67 63.01 27.95 25.62 61.98 26.78 3 0 6.76-999 ?-999 ?-999 ? CL CL A 104 mGLN~A 31 27.69 64.04 28.85 27.50 63.39 29.58 30.03 64.58 28.17 30.42 63.40 28.30 28.77 65.04 28.87 29.13 65.37 30.33 2 0 3.78-999 ?-999 ?-999 ? CL CL A 104 mASN~A 32 30.74 65.50 27.51 30.34 66.42 27.51 33.03 64.53 27.82 33.73 63.58 27.49 32.01 65.12 26.85 32.69 66.29 26.10 2 0 4.06-999 ?-999 ?-999 ? CL CL A 104s mILE~A 33 33.14 65.10 29.01 32.52 65.87 29.18 33.84 63.14 30.40 34.78 62.34 30.59 34.14 64.60 29.98 34.35 65.55 31.21 3 0 6.37-999 ?-999 ?-999 ? CL CL A 104 mASP~A 34 32.55 62.79 30.47 31.90 63.53 30.29 32.50 60.44 29.65 32.95 59.31 29.89 32.18 61.40 30.79 30.73 61.29 31.19 2 0 8.15-999 ?-999 ?-999 ? CL CL A 104 mLEU~A 35 32.26 60.88 28.42 31.77 61.75 28.38 34.20 59.90 27.25 34.66 58.78 26.97 32.68 60.12 27.23 32.24 60.84 25.95 3 0 8.81-999 ?-999 ?-999 ? CL CL A 104 mMETA 36 34.97 60.93 27.61 34.47 61.77 27.81 36.85 59.85 28.78 37.64 58.94 28.53 36.42 60.82 27.69 37.09 62.17 27.93 2 0 9.78-999 ?-999 ?-999 ? CL CL A 105 mILE~A 37 36.34 60.07 30.00 35.79 60.90 30.07 36.24 57.68 30.71 37.09 56.80 30.80 36.59 59.13 31.10 35.85 59.57 32.39 3 0 12.11-999 ?-999 ?-999 ? CL CL A 104 mGLN~A 38 35.01 57.43 30.24 34.45 58.25 30.10 35.16 55.41 28.72 35.56 54.22 28.75 34.56 56.05 29.96 33.03 55.96 29.85 2 0 12.46-999 ?-999 ?-999 ? CL CL B 104 mALA~A 39 35.22 56.19 27.63 35.13 57.17 27.82 36.58 56.24 25.55 36.88 55.82 24.43 35.39 55.63 26.30 34.11 55.81 25.50 2 0 11.83-999 ?-999 ?-999 ? CL CL B 104 mASP~A 40 37.26 57.22 26.17 36.88 57.48 27.06 38.16 58.63 24.26 39.06 58.84 23.43 38.44 57.85 25.57 39.52 56.80 25.28 2 0 13.01-999 ?-999 ?-999 ? CL CL A 105 mPHE.A 41 36.91 59.03 24.08 36.26 58.68 24.75 35.35 60.74 23.36 34.65 60.36 24.29 36.56 59.93 22.95 36.26 59.16 21.64 3 0 10.84-999 ?-999 ?-999 ? CL CL A 105 mCYH~A 42 35.10 61.85 22.67 35.79 62.07 21.97 33.48 63.36 21.64 34.01 63.04 20.55 33.90 62.65 22.93 34.13 63.65 24.07 2 0 7.98-999 ?-999 ?-999 ? CL CL A 105 mARG~A 43 32.54 64.32 21.72 32.18 64.51 22.63 33.29 65.72 19.78 33.35 65.80 18.54 32.12 65.00 20.48 30.95 65.96 20.72 2 0 7.61-999 ?-999 ?-999 ? CL CL A 105 mASN~A 44 34.24 66.22 20.57 34.16 65.99 21.54 36.19 66.13 19.19 36.72 66.55 18.16 35.30 67.03 20.00 36.10 67.73 21.07 2 0 -6.62-999 ?-999 ?-999 ? CL CL A 105s mCYH~A 45 36.33 64.88 19.62 35.83 64.66 20.45 36.56 63.63 17.52 37.27 63.52 16.52 37.19 63.94 18.87 37.35 62.63 19.64 2 0 9.72-999 ?-999 ?-999 ? CL CL A 105 mLEU~A 46 35.23 63.50 17.48 34.75 63.60 18.35 34.80 64.35 15.24 34.99 64.11 14.05 34.56 63.22 16.21 33.05 63.04 16.38 3 0 11.55-999 ?-999 ?-999 ? CA CA A 106 mALA~A 47 34.82 65.56 15.78 34.63 65.59 16.76 36.57 66.65 14.41 36.83 66.85 13.22 35.11 66.74 14.93 34.82 68.05 15.68 2 0 9.71-999 ?-999 ?-999 ? C1 EDO A 108 mLYS~A 48 37.51 66.35 15.30 37.19 66.25 16.24 39.03 65.12 13.80 39.74 65.31 12.80 38.92 66.17 14.89 39.79 65.82 16.09 2 0 12.32-999 ?-999 ?-999 ? O1 EDO A 108 mTRP~A 49 38.31 64.01 13.96 37.72 64.01 14.77 37.88 63.29 11.62 38.40 62.84 10.62 38.40 62.89 12.99 37.68 61.65 13.51 3 0 13.52-999 ?-999 ?-999 ? O1 EDO A 108 mLEU~A 50 36.83 64.12 11.60 36.42 64.31 12.50 37.42 65.57 9.67 37.62 65.51 8.45 36.33 64.69 10.35 35.06 65.54 10.59 3 0 10.35-999 ?-999 ?-999 ? O1 EDO A 108 mMETA 51 38.09 66.42 10.44 37.78 66.46 11.39 40.27 66.31 9.26 40.79 66.60 8.17 39.21 67.21 9.86 39.88 68.11 10.93 2 0 10.48-999 ?-999 ?-999 ? O1 EDO A 108 mGLU~A 52 40.64 65.23 9.95 40.20 65.13 10.84 41.14 63.70 8.09 41.92 63.53 7.15 41.63 64.29 9.40 41.91 63.15 10.38 2 0 14.16-999 ?-999 ?-999 ? O1 EDO A 108 mALA~A 53 39.83 63.43 8.02 39.30 63.69 8.82 39.19 63.84 5.72 39.36 63.51 4.56 39.26 62.80 6.83 37.87 62.24 7.13 2 0 13.72-999 ?-999 ?-999 ? O1 EDO A 108 mALA~A 54 38.93 65.11 6.08 38.69 65.23 7.04 40.38 66.18 4.38 40.46 66.24 3.15 38.99 66.19 5.08 38.69 67.56 5.72 2 0 11.62-999 ?-999 ?-999 ? O1 EDO A 108 mTHR~A 55 41.47 66.07 5.15 41.27 66.05 6.13 42.99 64.82 3.57 43.57 64.99 2.48 42.83 65.99 4.55 43.93 65.95 5.63 2 0 14.86-999 ?-999 ?-999 ? O1 EDO A 108 mGLU~A 56 42.49 63.66 3.97 42.10 63.68 4.89 41.76 62.69 1.85 42.14 62.12 0.81 42.52 62.47 3.14 41.91 61.29 3.91 2 0 17.08-999 ?-999 ?-999 ? O1 EDO A 108 mGLN~A 57 40.70 63.51 1.90 40.52 63.88 2.81 40.33 65.07 -0.06 39.74 65.40 -1.09 39.89 63.82 0.72 38.41 63.96 1.10 2 0 -15.62-999 ?-999 ?-999 ? O1 EDO A 108s mGLY~A 58 41.40 65.70 0.38 41.78 65.32 1.22 41.02 68.08 -0.23 41.02 68.96 -1.11 41.94 66.88 -0.33-999.99-999.99-999.99 1 0 16.00-999 ?-999 ?-999 ? O1 EDO A 108 mVAL.A 59 40.22 68.13 0.83 40.32 67.35 1.45 39.59 69.98 2.35 40.39 69.50 3.15 39.27 69.25 1.03 37.74 68.83 0.95 3 0 12.43-999 ?-999 ?-999 ? O1 EDO A 108 mGLU.A 60 38.98 71.14 2.56 38.29 71.38 1.87 38.14 71.94 4.71 36.98 72.10 4.35 39.30 71.98 3.70 39.58 73.44 3.27 2 0 10.22-999 ?-999 ?-999 ? O1 EDO A 108 mLEU.A 61 38.49 71.71 5.97 39.45 71.45 6.09 38.37 72.22 8.31 39.34 71.54 8.64 37.55 71.81 7.08 36.82 70.47 7.33 3 0 7.28-999 ?-999 ?-999 ? O1 EDO A 108 mASP~A 62 38.01 73.32 8.96 37.24 73.81 8.58 38.00 73.22 11.40 36.90 72.69 11.27 38.76 73.71 10.16 39.08 75.21 10.19 2 0 8.14-999 ?-999 ?-999 ? O1 EDO A 108 mTYR~A 63 38.58 73.38 12.58 39.43 73.91 12.55 36.59 73.40 14.09 35.66 72.69 14.45 37.96 72.78 13.79 38.91 72.96 14.97 3 0 8.67-999 ?-999 ?-999 ? O1 EDO A 108 mASP~A 64 36.44 74.70 13.89 37.25 75.17 13.53 34.09 74.79 13.28 32.98 74.50 13.74 35.17 75.35 14.20 35.27 76.87 14.10 2 0 7.09-999 ?-999 ?-999 ? O1 EDO A 108 mGLY~A 65 34.42 74.66 12.00 35.35 74.96 11.77 33.12 72.66 11.34 31.94 72.25 11.25 33.49 74.11 11.02-999.99-999.99-999.99 1 0 -3.49-999 ?-999 ?-999 ? O1 EDO A 108s mALA~A 66 34.12 71.87 11.71 35.03 72.30 11.69 32.98 70.38 13.33 32.04 69.59 13.35 33.88 70.47 12.10 35.19 69.75 12.35 2 0 5.21-999 ?-999 ?-999 ? O1 EDO A 108 mARG~A 67 33.27 71.19 14.35 34.09 71.75 14.21 31.01 71.69 15.22 30.02 71.12 15.73 32.42 71.23 15.55 33.08 72.07 16.68 2 0 6.85-999 ?-999 ?-999 ? C1 EDO A 108 mGLU~A 68 30.89 72.69 14.36 31.76 73.02 13.98 28.70 72.10 13.41 27.52 71.92 13.72 29.54 73.23 14.04 29.61 74.45 13.10 2 0 4.63-999 ?-999 ?-999 ? C1 EDO A 108 mTYR~A 69 29.35 71.29 12.58 30.30 71.54 12.40 28.32 69.08 13.05 27.20 68.62 13.11 28.68 70.14 11.99 29.52 69.57 10.83 3 0 -3.59-999 ?-999 ?-999 ? C1 EDO A 108s mVAL~A 70 29.26 68.71 13.91 30.13 69.20 13.79 27.95 68.12 15.92 27.03 67.37 16.23 29.03 67.68 14.92 30.37 67.34 15.63 3 0 -5.33-999 ?-999 ?-999 ? CA CA A 106s mTYR~A 71 28.03 69.36 16.39 28.74 69.92 15.96 25.78 70.33 16.93 24.83 70.47 17.71 27.13 69.82 17.46 27.82 70.92 18.26 3 0 5.20-999 ?-999 ?-999 ? CA CA A 106 mGLY~A 72 25.70 70.61 15.63 26.54 70.40 15.12 24.32 72.67 15.22 23.27 73.24 14.88 24.49 71.16 15.02-999.99-999.99-999.99 1 0 4.23-999 ?-999 ?-999 ? CA CA A 106 mMETA 73 25.35 73.32 15.76 26.09 72.72 16.06 26.85 75.09 16.34 27.63 74.16 16.66 25.40 74.76 15.91 24.43 75.25 17.00 2 0 7.18-999 ?-999 ?-999 ? C2 EDO A 108 mPRO~A 74 27.24 76.39 16.31 26.56 77.05 15.99 28.90 76.21 18.14 28.02 76.34 19.03 28.60 76.75 16.74 28.56 78.29 16.77 3 0 8.04-999 ?-999 ?-999 ? C2 EDO A 108 mPHE~A 75 30.09 75.64 18.33 30.68 75.60 17.52 30.23 76.13 20.80 29.80 75.77 21.91 30.47 75.12 19.67 31.90 74.57 19.75 3 0 8.67-999 ?-999 ?-999 ? CL CL A 105 mALA~A 76 30.52 77.40 20.53 30.82 77.57 19.59 28.97 78.56 22.06 28.75 78.77 23.24 30.40 78.43 21.55 30.90 79.79 21.03 2 0 10.02-999 ?-999 ?-999 ? CL CL A 105 mGLU~A 77 28.01 78.39 21.15 28.34 78.20 20.23 26.16 77.24 22.28 25.50 77.35 23.30 26.59 78.49 21.51 25.75 78.72 20.25 2 0 12.03-999 ?-999 ?-999 ? CL CL A 105 mTRP~A 78 26.57 76.06 21.80 27.04 76.13 20.92 26.87 74.80 23.92 26.15 74.46 24.86 26.34 74.78 22.49 26.93 73.60 21.67 3 0 -8.75-999 ?-999 ?-999 ? CL CL A 104s mLYS~A 79 28.10 75.26 24.09 28.57 75.49 23.25 27.91 76.32 26.35 27.73 75.97 27.51 28.69 75.41 25.42 30.12 75.92 25.30 2 0 7.36-999 ?-999 ?-999 ? CL CL A 104 mTHR~A 80 27.46 77.48 25.87 27.73 77.65 24.92 25.31 77.79 27.06 24.88 77.89 28.22 26.66 78.41 26.65 26.39 79.73 25.86 2 0 10.48-999 ?-999 ?-999 ? CL CL A 104 mLEU~A 81 24.68 77.11 26.11 25.20 76.97 25.27 23.26 75.33 27.07 22.32 75.10 27.81 23.32 76.64 26.32 22.60 76.49 24.98 3 0 10.48-999 ?-999 ?-999 ? CL CL A 104 mTYR~A 82 24.27 74.47 26.88 25.07 74.84 26.41 25.21 72.58 28.26 24.95 71.66 29.03 24.14 73.09 27.33 24.02 72.12 26.14 3 0 7.27-999 ?-999 ?-999 ? CL CL A 104 mGLN~A 83 26.41 73.13 28.19 26.47 73.95 27.62 27.66 72.97 30.37 27.51 74.15 30.68 27.52 72.53 28.93 28.84 72.74 28.21 2 0 4.89-999 ?-999 ?-999 ? CL CL A 104s mLYS.A 84 27.91 71.98 31.24 27.86 71.07 30.83 29.70 71.91 32.81 30.18 70.94 32.20 28.22 72.20 32.65 27.44 71.22 33.56 2 0 -6.61-999 ?-999 ?-999 ? CL CL A 104s mPRO.A 85 30.43 72.72 33.61 29.98 73.52 34.02 32.00 71.05 34.59 31.10 70.67 35.35 31.83 72.34 33.78 32.44 73.51 34.57 3 0 7.75-999 ?-999 ?-999 ? CL CL A 104 mALA.A 86 33.16 70.42 34.48 33.81 70.86 33.86 33.28 69.35 36.76 33.54 70.42 37.30 33.43 69.18 35.23 34.79 68.68 34.89 2 0 8.65-999 ?-999 ?-999 ? CL CL A 104 mSER~A 87 32.87 68.28 37.44 32.55 67.52 36.87 34.32 67.86 39.34 35.12 67.43 38.49 32.89 68.23 38.90 31.92 67.15 39.41 2 0 11.89-999 ?-999 ?-999 ? CL CL A 104 mGLU~A 88 34.62 68.01 40.62 33.91 68.46 41.16 36.13 66.07 40.85 37.21 65.66 40.42 35.92 67.56 41.16 36.05 67.82 42.67 2 0 15.08-999 ?-999 ?-999 ? CL CL A 104 mALA~A 89 35.08 65.27 41.04 34.26 65.74 41.35 35.44 63.50 39.32 36.19 62.56 39.02 35.15 63.83 40.79 33.89 63.14 41.27 2 0 15.12-999 ?-999 ?-999 ? CL CL A 104 mGLN~A 90 34.84 64.25 38.39 34.21 64.94 38.74 36.57 64.43 36.62 37.25 63.69 35.88 35.12 64.03 36.97 34.11 64.77 36.06 2 0 11.79-999 ?-999 ?-999 ? CL CL A 104 mLEU~A 91 37.05 65.56 37.13 36.38 66.08 37.68 39.40 64.93 37.39 40.26 64.48 36.60 38.43 65.99 36.90 38.74 67.33 37.56 3 0 12.66-999 ?-999 ?-999 ? CL CL A 105 mALA~A 92 39.25 64.52 38.66 38.58 65.06 39.16 39.95 62.11 38.42 40.99 61.51 38.18 39.99 63.39 39.26 39.48 63.09 40.67 2 0 16.21-999 ?-999 ?-999 ? CL CL A 105 mALA~A 93 38.75 61.71 37.99 38.00 62.32 38.25 39.18 60.60 35.80 39.63 59.60 35.24 38.58 60.49 37.21 37.11 60.07 37.14 2 0 15.38-999 ?-999 ?-999 ? CL CL A 104 mPHE~A 94 39.20 61.81 35.25 38.72 62.50 35.80 41.36 62.04 34.17 42.08 61.43 33.36 39.85 62.11 33.97 39.43 63.49 33.47 3 0 12.84-999 ?-999 ?-999 ? CL CL A 105 mGLU~A 95 41.84 62.67 35.24 41.14 63.17 35.75 43.69 61.18 35.94 44.86 60.84 35.76 43.25 62.61 35.64 43.51 63.52 36.85 2 0 15.42-999 ?-999 ?-999 ? CL CL A 105 mALA~A 96 42.74 60.35 36.38 41.85 60.79 36.50 43.22 58.12 35.42 44.00 57.16 35.43 42.99 58.94 36.68 41.85 58.34 37.51 2 0 17.99-999 ?-999 ?-999 ? CL CL A 105 mLYS~A 97 42.52 58.48 34.35 41.93 59.27 34.50 43.37 58.63 32.04 44.52 59.02 32.27 42.63 57.78 33.06 41.24 57.39 32.55 2 0 16.68-999 ?-999 ?-999 ? CL CL A 105 mGLY~B 0 32.76 75.64 5.61 33.01 76.41 5.03 31.88 73.24 5.75 32.12 73.04 4.55 32.40 74.48 6.46-999.99-999.99-999.99 1 0 -3.34-999 ?-999 ?-999 ? O1 EDO A 108s mMETB 1 31.17 72.40 6.49 30.98 72.71 7.43 29.74 71.33 4.80 29.72 70.54 3.86 30.73 71.14 5.95 30.13 70.27 7.04 2 0 -3.80-999 ?-999 ?-999 ? O1 EDO A 108s mALA~B 2 28.94 72.38 4.86 29.06 72.96 5.66 28.64 73.07 2.48 28.01 73.10 1.42 27.96 72.62 3.78 26.90 73.62 4.20 2 0 5.52-999 ?-999 ?-999 ? O2 EDO A 108 mASP~B 3 29.92 73.42 2.57 30.30 73.33 3.49 31.49 72.79 0.72 32.13 73.03 -0.31 30.70 73.89 1.41 31.65 75.00 1.84 2 0 7.69-999 ?-999 ?-999 ? O1 EDO A 108 mILE~B 4 31.48 71.61 1.30 30.93 71.56 2.13 31.34 69.70 -0.27 30.17 69.42 0.01 32.24 70.50 0.73 32.81 69.61 1.89 3 0 8.94-999 ?-999 ?-999 ? O1 EDO A 108 mASP~B 5 31.90 69.28 -1.42 32.86 69.53 -1.55 30.51 67.24 -1.70 31.13 66.65 -0.82 31.09 68.50 -2.37 31.92 68.12 -3.61 2 0 12.42-999 ?-999 ?-999 ? O1 EDO A 108 mGLN~B 6 29.32 66.83 -2.13 28.97 67.32 -2.92 29.43 64.43 -1.39 29.38 63.75 -0.38 28.62 65.74 -1.48 27.24 65.49 -2.11 2 0 9.85-999 ?-999 ?-999 ? O1 APEG A 107 mALA~B 7 30.17 64.09 -2.44 30.17 64.75 -3.19 32.05 62.84 -1.37 32.16 61.89 -0.58 30.93 62.82 -2.43 31.49 62.50 -3.82 2 0 11.89-999 ?-999 ?-999 ? O1 APEG A 107 mSER~B 8 32.84 63.91 -1.34 32.68 64.54 -2.10 33.19 64.07 1.14 33.74 63.44 2.06 33.84 64.12 -0.26 34.63 65.42 -0.44 2 0 -13.39-999 ?-999 ?-999 ? O1 APEG A 107s mLYS~B 9 32.06 64.76 1.32 31.73 65.23 0.50 31.01 63.41 3.11 31.30 63.00 4.26 31.41 64.81 2.64 30.21 65.78 2.61 2 0 10.30-999 ?-999 ?-999 ? O1 APEG A 107 mTHR~B 10 30.39 62.67 2.20 30.16 63.16 1.36 31.31 60.42 2.81 31.31 59.67 3.79 30.06 61.24 2.44 29.34 60.62 1.25 2 0 9.10-999 ?-999 ?-999 ? O1 APEG A 107 mGLU~B 11 32.39 60.58 2.05 32.29 61.21 1.28 34.16 60.22 3.74 34.61 59.33 4.48 33.62 59.88 2.35 34.68 60.20 1.28 2 0 12.81-999 ?-999 ?-999 ? O1 APEG A 107 mMETB 12 34.04 61.50 4.10 33.60 62.08 3.41 33.72 61.40 6.56 34.27 60.99 7.59 34.52 61.98 5.41 34.49 63.49 5.45 2 0 12.34-999 ?-999 ?-999 ? C1 EDO A 108 mGLU~B 13 32.41 61.34 6.39 32.09 61.73 5.53 31.84 59.25 7.58 31.92 58.75 8.72 31.55 60.75 7.41 30.08 60.94 7.00 2 0 9.81-999 ?-999 ?-999 ? C4 BPEG A 107 mALA~B 14 32.01 58.56 6.45 31.88 59.09 5.62 33.71 56.90 7.14 33.85 56.00 8.00 32.36 57.13 6.47 32.35 56.55 5.06 2 0 10.78-999 ?-999 ?-999 ? C4 BPEG A 107 mALA~B 15 34.69 57.72 6.78 34.45 58.36 6.06 35.96 57.86 8.92 36.66 57.15 9.69 36.02 57.65 7.41 36.98 58.65 6.80 2 0 13.06-999 ?-999 ?-999 ? CA CA B 105 mALA~B 16 35.09 58.78 9.36 34.53 59.23 8.66 34.34 57.91 11.48 34.72 57.57 12.59 35.01 59.08 10.78 34.28 60.38 11.04 2 0 13.32-999 ?-999 ?-999 ? CA CA B 105 mPHE~B 17 33.34 57.28 10.84 33.05 57.71 9.98 33.76 54.92 11.52 33.85 54.27 12.61 32.75 56.08 11.39 31.52 55.65 10.58 3 0 11.10-999 ?-999 ?-999 ? CA CA B 105 mARG~B 18 34.53 54.65 10.45 34.31 55.19 9.63 36.64 53.97 11.64 37.07 53.10 12.36 35.60 53.63 10.54 36.30 53.41 9.19 2 0 8.21-999 ?-999 ?-999 ? CA CA B 105 mHIS~B 19 37.03 55.24 11.76 36.69 55.84 11.04 37.30 55.31 14.25 38.01 54.75 15.10 37.90 55.68 12.88 38.15 57.20 12.75 3 0 9.36-999 ?-999 ?-999 ? CA CA B 105 mLEU~B 20 36.01 55.55 14.45 35.53 55.96 13.67 35.45 53.72 15.97 35.73 53.31 17.08 35.37 55.23 15.74 33.90 55.74 15.82 3 0 9.32-999 ?-999 ?-999 ? CA CA B 105 mLEU~B 21 35.21 52.91 14.92 34.94 53.38 14.08 36.74 50.99 15.51 36.83 50.11 16.36 35.35 51.44 15.05 34.93 50.67 13.78 3 0 5.66-999 ?-999 ?-999 ? CA CA B 105 mARG~B 22 37.78 51.58 14.92 37.52 52.25 14.22 39.44 51.76 16.71 40.07 51.06 17.49 39.16 51.30 15.28 40.11 52.03 14.33 2 0 5.37-999 ?-999 ?-999 ? CA CA B 105 mHIS~B 23 38.95 52.96 17.04 38.52 53.46 16.28 38.47 52.49 19.41 39.12 52.13 20.39 39.03 53.47 18.40 38.29 54.82 18.55 3 0 8.56-999 ?-999 ?-999 ? CA CA B 105 mLEU~B 24 37.25 52.02 19.18 36.83 52.35 18.33 37.35 49.74 20.18 37.45 49.15 21.24 36.62 51.09 20.12 35.15 50.87 19.77 3 0 7.92-999 ?-999 ?-999 ? CA CA B 105 mASP~B 25 37.85 49.29 19.04 37.63 49.87 18.25 39.95 48.21 19.75 40.51 47.21 20.25 38.63 48.07 18.96 38.90 47.72 17.49 2 0 5.50-999 ?-999 ?-999 ? CA CA B 105 mGLU~B 26 40.45 49.45 19.83 39.93 50.14 19.33 41.39 49.90 22.09 42.33 49.99 22.88 41.66 49.75 20.59 42.35 51.01 20.04 2 0 8.59-999 ?-999 ?-999 ? CA CA B 105 mHIS.B 27 40.12 49.90 22.46 39.49 49.81 21.69 38.74 48.89 24.19 37.62 49.09 24.63 39.68 50.03 23.83 39.00 51.40 24.04 3 0 10.36-999 ?-999 ?-999 ? CL CL B 104 mLYS.B 28 39.20 47.67 23.98 40.13 47.62 23.62 38.05 46.42 25.80 37.14 45.66 26.19 38.36 46.52 24.29 38.97 45.25 23.71 2 0 7.66-999 ?-999 ?-999 ? CL CL B 104 mASP.B 29 38.77 47.17 26.63 39.53 47.65 26.18 37.15 48.02 28.31 36.47 47.76 29.32 38.46 47.28 28.06 39.59 47.98 28.82 2 0 7.82-999 ?-999 ?-999 ? CL CL B 104 mVAL.B 30 36.82 48.95 27.42 37.50 49.07 26.69 34.40 48.76 27.23 34.16 48.39 26.09 35.57 49.71 27.51 35.58 50.91 26.51 3 0 6.78-999 ?-999 ?-999 ? CL CL B 104 mGLN~B 31 33.67 48.42 28.29 33.97 48.85 29.14 31.35 48.14 27.49 31.15 49.36 27.56 32.53 47.50 28.21 32.10 47.10 29.62 2 0 -3.64-999 ?-999 ?-999 ? CL CL B 104s mASN~B 32 30.56 47.31 26.80 30.89 46.37 26.73 28.37 48.35 27.27 27.65 49.31 27.02 29.31 47.81 26.20 28.58 46.71 25.41 2 0 -3.84-999 ?-999 ?-999 ? CL CL B 104s mILE~B 33 28.38 47.76 28.48 29.01 46.99 28.57 27.85 49.70 29.93 26.96 50.53 30.12 27.49 48.26 29.54 27.40 47.32 30.80 3 0 6.14-999 ?-999 ?-999 ? CL CL B 104 mASP~B 34 29.14 49.99 30.01 29.76 49.24 29.79 29.23 52.36 29.33 28.82 53.48 29.65 29.59 51.33 30.39 31.09 51.34 30.67 2 0 8.02-999 ?-999 ?-999 ? CL CL B 104 mLEU~B 35 29.34 51.97 28.07 29.76 51.07 27.95 27.36 53.04 27.06 26.90 54.17 26.87 28.88 52.81 26.97 29.26 52.18 25.62 3 0 8.63-999 ?-999 ?-999 ? CL CL B 104 mMETB 36 26.60 52.01 27.39 27.09 51.14 27.50 24.83 53.15 28.67 24.03 54.06 28.51 25.15 52.18 27.54 24.45 50.84 27.78 2 0 9.87-999 ?-999 ?-999 ? CL CL B 104 mILE~B 37 25.50 52.95 29.81 26.10 52.15 29.77 25.71 55.27 30.66 24.88 56.16 30.86 25.36 53.81 30.98 26.21 53.24 32.17 3 0 11.89-999 ?-999 ?-999 ? CL CL B 104 mGLN~B 38 26.90 55.51 30.11 27.40 54.69 29.84 26.92 57.58 28.65 26.91 58.82 28.59 27.39 56.88 29.92 28.91 56.92 29.98 2 0 12.02-999 ?-999 ?-999 ? CL CL A 104 mALA~B 39 26.55 56.81 27.63 26.43 55.84 27.86 25.03 56.95 25.63 24.66 57.51 24.58 26.34 57.37 26.30 27.53 57.04 25.41 2 0 11.60-999 ?-999 ?-999 ? CL CL A 104 mASP~B 40 24.35 55.96 26.22 24.80 55.64 27.05 23.21 54.70 24.35 22.24 54.57 23.60 23.09 55.41 25.72 22.00 56.49 25.68 2 0 13.64-999 ?-999 ?-999 ? CL CL B 104 mPHE.B 41 24.42 54.24 24.04 25.14 54.51 24.68 25.86 52.53 23.14 26.61 52.81 24.08 24.65 53.41 22.85 24.85 54.27 21.58 3 0 11.67-999 ?-999 ?-999 ? CL CL B 104 mCYH~B 42 26.06 51.49 22.35 25.34 51.32 21.67 27.59 50.06 21.17 27.01 50.46 20.15 27.25 50.67 22.51 27.04 49.59 23.58 2 0 8.35-999 ?-999 ?-999 ? CL CL B 104 mARG~B 43 28.51 49.10 21.14 28.90 48.85 22.03 27.74 47.81 19.16 27.67 47.82 17.94 28.90 48.51 19.86 30.05 47.52 20.02 2 0 8.08-999 ?-999 ?-999 ? CL CL B 104 mASN~B 44 26.82 47.23 19.93 26.99 47.28 20.92 24.78 47.58 18.57 24.25 47.30 17.51 25.66 46.56 19.29 24.86 45.75 20.31 2 0 9.36-999 ?-999 ?-999 ? CL CL B 104 mCYH~B 45 24.64 48.76 19.16 25.10 48.82 20.05 24.47 50.27 17.21 23.71 50.43 16.23 23.90 49.88 18.56 23.88 51.07 19.51 2 0 12.09-999 ?-999 ?-999 ? CL CL B 104 mLEU~B 46 25.80 50.44 17.16 26.26 50.32 18.04 26.18 49.73 14.83 25.90 50.07 13.70 26.49 50.78 15.90 28.01 50.89 16.14 3 0 11.25-999 ?-999 ?-999 ? O4 BPEG A 107 mALA~B 47 26.17 48.45 15.22 26.41 48.30 16.18 24.37 47.48 13.81 24.09 47.34 12.61 25.83 47.38 14.30 26.12 46.02 14.96 2 0 11.79-999 ?-999 ?-999 ? CA CA B 105 mLYS~B 48 23.44 47.74 14.73 23.80 47.77 15.67 21.89 49.14 13.39 21.15 49.05 12.41 22.02 47.96 14.36 21.18 48.26 15.58 2 0 11.59-999 ?-999 ?-999 ? O4 BPEG A 107 mTRP~B 49 22.59 50.24 13.67 23.14 50.19 14.50 23.05 51.07 11.39 22.51 51.55 10.38 22.53 51.40 12.79 23.29 52.60 13.40 3 0 7.85-999 ?-999 ?-999 ? O4 BPEG A 107 mLEU~B 50 24.12 50.27 11.34 24.52 50.05 12.22 23.60 48.92 9.31 23.44 49.04 8.11 24.64 49.78 10.04 25.91 48.95 10.20 3 0 9.00-999 ?-999 ?-999 ? O4 BPEG A 107 mMETB 51 22.92 48.03 10.05 23.25 47.94 10.99 20.75 48.19 8.87 20.25 47.95 7.77 21.79 47.26 9.48 21.11 46.40 10.55 2 0 7.37-999 ?-999 ?-999 ? C1 PEG B 106 mGLU~B 52 20.38 49.25 9.60 20.83 49.33 10.49 19.87 50.90 7.82 19.10 51.14 6.90 19.37 50.19 9.09 19.00 51.24 10.15 2 0 7.49-999 ?-999 ?-999 ? C1 PEG B 106 mALA~B 53 21.16 51.22 7.78 21.66 50.97 8.61 21.86 50.94 5.41 21.61 51.38 4.29 21.80 51.88 6.63 23.20 52.32 7.01 2 0 6.60-999 ?-999 ?-999 ? O4 APEG A 107 mALA~B 54 22.15 49.66 5.64 22.41 49.45 6.58 20.68 48.67 3.85 20.62 48.74 2.64 22.08 48.66 4.56 22.41 47.25 5.11 2 0 6.27-999 ?-999 ?-999 ? C1 PEG B 106 mTHR~B 55 19.59 48.63 4.63 19.81 48.51 5.59 18.04 50.01 3.25 17.39 49.96 2.21 18.21 48.76 4.11 17.17 48.80 5.25 2 0 -4.05-999 ?-999 ?-999 ? C1 PEG B 106s mGLU~B 56 18.63 51.12 3.69 19.10 51.00 4.57 19.23 52.28 1.60 18.83 52.99 0.64 18.57 52.38 2.96 19.27 53.49 3.76 2 0 -7.18-999 ?-999 ?-999 ? O4 APEG A 107s mGLN~B 57 20.23 51.40 1.52 20.35 50.87 2.36 20.65 50.11 -0.59 21.26 49.90 -1.63 21.07 51.23 0.34 22.55 51.11 0.75 2 0 8.50-999 ?-999 ?-999 ? C1 PEG B 106 mGLY.B 58 19.58 49.40 -0.22 19.19 49.67 0.66 19.90 47.08 -1.00 19.92 46.30 -1.95 19.04 48.33 -1.06-999.99-999.99-999.99 1 0 6.70-999 ?-999 ?-999 ? C1 PEG B 106 mVAL.B 59 20.64 46.90 0.11 20.59 47.65 0.76 21.12 44.99 1.68 20.67 45.64 2.63 21.44 45.68 0.33 22.97 45.96 0.21 3 0 5.65-999 ?-999 ?-999 ? O2 PEG B 106 mGLU.B 60 21.36 43.68 1.76 21.59 43.28 0.87 22.56 42.99 3.89 23.68 42.78 3.40 21.27 42.90 3.04 20.91 41.42 2.74 2 0 -3.85-999 ?-999 ?-999 ? O2 PEG B 106s mLEU.B 61 22.37 43.29 5.17 21.46 43.65 5.38 22.64 42.68 7.41 21.80 43.43 7.93 23.41 43.12 6.18 24.21 44.40 6.45 3 0 6.37-999 ?-999 ?-999 ? C2 PEG B 106 mASP~B 62 22.80 41.42 7.77 23.44 40.89 7.21 22.82 41.29 10.21 23.91 41.90 10.13 22.07 40.91 8.93 21.77 39.40 8.82 2 0 7.01-999 ?-999 ?-999 ? C2 PEG B 106 mTYR~B 63 22.23 40.98 11.37 21.38 40.46 11.28 24.22 40.82 12.92 25.13 41.54 13.36 22.84 41.42 12.65 21.89 41.13 13.80 3 0 10.09-999 ?-999 ?-999 ? C2 PEG B 106 mASP~B 64 24.36 39.52 12.67 23.54 39.06 12.33 26.72 39.44 11.94 27.87 39.63 12.35 25.67 38.87 12.88 25.60 37.35 12.70 2 0 12.72-999 ?-999 ?-999 ? C2 PEG B 106 mGLY~B 65 26.33 39.69 10.70 25.39 39.39 10.51 27.59 41.72 10.20 28.77 42.09 10.15 27.18 40.34 9.70-999.99-999.99-999.99 1 0 11.61-999 ?-999 ?-999 ? C2 PEG B 106 mALA~B 66 26.62 42.52 10.65 25.70 42.12 10.61 27.86 43.82 12.36 28.82 44.61 12.45 26.92 43.86 11.15 25.64 44.63 11.46 2 0 11.26-999 ?-999 ?-999 ? CA CA B 105 mARG~B 67 27.62 42.89 13.29 26.83 42.31 13.11 29.85 42.30 14.10 30.83 42.83 14.63 28.47 42.78 14.46 27.81 41.90 15.55 2 0 9.81-999 ?-999 ?-999 ? CA CA B 105 mGLU~B 68 29.96 41.33 13.17 29.11 40.96 12.81 32.14 42.08 12.24 33.33 42.23 12.57 31.31 40.90 12.76 31.27 39.76 11.73 2 0 8.39-999 ?-999 ?-999 ? CA CA B 105 mTYR~B 69 31.51 42.94 11.45 30.56 42.71 11.24 32.58 45.11 12.09 33.74 45.57 12.16 32.18 44.13 10.96 31.33 44.80 9.86 3 0 6.51-999 ?-999 ?-999 ? CA CA B 105 mVAL~B 70 31.64 45.46 12.95 30.76 45.01 12.78 32.97 45.91 15.03 33.88 46.65 15.43 31.90 46.42 14.04 30.57 46.73 14.84 3 0 5.68-999 ?-999 ?-999 ? CA CA B 105 mTYR~B 71 32.85 44.65 15.42 32.10 44.15 14.98 35.06 43.53 15.82 35.98 43.18 16.57 33.75 44.06 16.41 33.05 42.89 17.12 3 0 5.16-999 ?-999 ?-999 ? CA CA B 105 mGLY~B 72 35.12 43.39 14.51 34.30 43.71 14.03 36.51 41.31 13.95 37.56 40.79 13.56 36.32 42.81 13.85-999.99-999.99-999.99 1 0 3.78-999 ?-999 ?-999 ? CA CA B 105 mMETB 73 35.49 40.62 14.46 34.75 41.20 14.79 34.02 38.82 14.92 33.30 39.69 15.42 35.45 39.17 14.54 36.41 38.65 15.60 2 0 7.54-999 ?-999 ?-999 ? CA CA B 105 mPRO~B 74 33.61 37.54 14.75 34.28 36.91 14.35 32.01 37.52 16.61 32.90 37.35 17.44 32.27 37.15 15.15 32.30 35.62 14.99 3 0 10.72-999 ?-999 ?-999 ? CA CA B 105 mPHE~B 75 30.83 38.07 16.90 30.22 38.18 16.11 30.64 37.34 19.31 31.10 37.59 20.43 30.47 38.47 18.26 29.06 39.05 18.34 3 0 10.25-999 ?-999 ?-999 ? CL CL B 104 mALA~B 76 30.30 36.12 18.94 29.94 36.06 18.00 31.88 34.90 20.37 32.14 34.69 21.58 30.43 34.97 19.85 30.08 33.67 19.14 2 0 11.67-999 ?-999 ?-999 ? CL CL B 104 mGLU~B 77 32.81 35.08 19.44 32.45 35.30 18.54 34.66 36.18 20.60 35.43 36.04 21.55 34.23 34.97 19.77 35.05 34.81 18.48 2 0 12.05-999 ?-999 ?-999 ? CL CL B 104 mTRP~B 78 34.14 37.35 20.27 33.55 37.33 19.47 33.90 38.44 22.49 34.58 38.79 23.45 34.42 38.56 21.05 33.87 39.81 20.33 3 0 -8.66-999 ?-999 ?-999 ? CL CL B 104s mLYS~B 79 32.69 37.91 22.63 32.26 37.62 21.78 32.92 36.86 24.85 33.17 37.19 26.00 32.08 37.77 23.94 30.66 37.23 23.79 2 0 7.27-999 ?-999 ?-999 ? CL CL B 104 mTHR~B 80 33.39 35.73 24.31 33.14 35.59 23.35 35.59 35.34 25.50 36.12 34.99 26.56 34.21 34.79 25.11 34.41 33.41 24.40 2 0 10.27-999 ?-999 ?-999 ? CL CL B 104 mLEU~B 81 36.19 36.17 24.63 35.63 36.40 23.83 37.56 38.01 25.65 38.46 38.22 26.45 37.54 36.70 24.84 38.28 36.89 23.50 3 0 10.15-999 ?-999 ?-999 ? CL CL B 104 mTYR~B 82 36.56 38.86 25.46 35.79 38.47 24.95 35.49 40.66 26.95 35.67 41.61 27.71 36.59 40.25 25.98 36.65 41.27 24.82 3 0 6.83-999 ?-999 ?-999 ? CL CL B 104 mGLN~B 83 34.34 39.99 26.92 34.32 39.18 26.33 33.27 39.91 29.14 33.44 38.71 29.34 33.23 40.47 27.72 31.89 40.19 27.05 2 0 -4.67-999 ?-999 ?-999 ? CL CL B 104s mLYS.B 84 33.13 40.81 30.11 33.03 41.75 29.78 31.70 40.62 32.10 30.94 41.44 31.58 33.12 40.44 31.52 34.15 41.30 32.29 2 0 6.75-999 ?-999 ?-999 ? CL CL B 104 mPRO.B 85 31.32 39.84 33.15 31.96 39.13 33.43 30.00 41.52 34.41 31.05 41.99 34.87 30.01 40.11 33.80 29.91 39.04 34.90 3 0 8.65-999 ?-999 ?-999 ? CL CL B 104 mALA.B 86 28.85 42.19 34.41 28.08 41.69 33.99 28.85 43.54 36.50 28.18 42.76 37.18 28.74 43.54 34.97 27.45 44.21 34.53 2 0 8.92-999 ?-999 ?-999 ? CL CL B 104 mSER.B 87 29.73 44.40 37.03 30.23 44.94 36.34 28.67 45.06 39.16 27.92 45.85 38.58 29.93 44.54 38.47 31.11 45.47 38.77 2 0 12.07-999 ?-999 ?-999 ? CL CL B 104