HEADER UNKNOWN FUNCTION 05-APR-07 2PFW COMPND CUPIN 2, CONSERVED BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA FRIGIDIMARINA; SOURCE 3 ORGANISM_TAXID: 318167; SOURCE 4 STRAIN: NCIMB 400; SOURCE 5 GENE: YP_751781.1, SFRI_3105; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 26 8 HET MSE A 34 8 HET MSE B 1 8 HET MSE B 26 8 HET MSE B 34 8 HET EDO B 116 4 HET EDO B 117 4 HET EDO B 118 4 HET EDO A 116 4 HET EDO B 119 4 SITE 1 AC1 9 ALA B 50 HIS B 51 HIS B 53 VAL B 83 SITE 1 AC2 4 GLN B 55 PHE B 81 LEU B 99 ASP B 101 SITE 1 AC3 3 HOH A 145 GLU B 5 HIS B 6 SITE 1 AC4 6 PHE A 40 GLN A 55 SER A 57 PHE A 81 SITE 1 AC5 3 LYS B 37 TRP B 39 ILE B 98 mMETA 1 67.80 33.57 25.70 67.61 32.94 24.95 66.91 34.60 27.77 66.81 35.62 28.38 68.08 34.48 26.81 68.47 35.88 26.30 2 0 17.58-999 ?-999 ?-999 ? O2 EDO B 116 mGLN.A 2 66.08 33.57 27.86 66.25 32.83 27.20 63.86 34.45 28.41 62.74 33.98 28.18 65.01 33.55 28.85 65.49 33.98 30.23 2 0 14.83-999 ?-999 ?-999 ? O2 EDO B 116 mGLN.A 3 64.12 35.75 28.27 65.03 36.05 28.57 63.72 37.85 27.04 64.92 38.07 27.14 63.09 36.63 27.70 62.08 37.04 28.77 2 0 12.10-999 ?-999 ?-999 ? O2 EDO B 116 mSER.A 4 62.90 38.63 26.35 61.94 38.34 26.37 63.21 41.06 26.49 62.46 41.04 27.46 63.39 39.81 25.64 62.64 39.97 24.31 2 0 12.48-999 ?-999 ?-999 ? O2 EDO B 116 mGLU.A 5 63.88 42.15 26.11 64.64 41.94 25.50 62.03 43.71 26.49 61.33 43.03 25.73 63.54 43.50 26.55 64.27 44.52 25.68 2 0 12.57-999 ?-999 ?-999 ? O2 EDO B 116 mHIS.A 6 61.51 44.64 27.28 62.16 45.12 27.87 59.67 45.70 26.01 58.49 45.73 25.66 60.08 44.91 27.26 59.66 45.69 28.51 3 0 9.77-999 ?-999 ?-999 ? O2 EDO B 116 mPHE^A 7 60.65 46.33 25.37 61.55 46.18 25.77 61.31 46.72 23.05 62.48 46.42 23.23 60.41 47.15 24.20 60.64 48.63 24.51 3 0 12.04-999 ?-999 ?-999 ? O1 EDO B 117 mSER^A 8 60.76 46.71 21.83 59.78 46.86 21.79 61.28 47.48 19.55 60.11 47.69 19.24 61.63 46.49 20.66 61.49 45.05 20.17 2 0 13.90-999 ?-999 ?-999 ? O1 EDO B 117 mPHE.A 9 62.31 48.06 18.97 63.18 47.81 19.39 62.63 48.28 16.55 63.76 47.80 16.46 62.22 48.98 17.84 63.16 50.16 18.08 3 0 15.64-999 ?-999 ?-999 ? O1 EDO B 117 mGLY.A 10 61.72 48.22 15.59 60.87 48.70 15.82 63.22 47.92 13.64 63.82 47.13 12.92 61.93 47.53 14.33-999.99-999.99-999.99 1 0 17.17-999 ?-999 ?-999 ? O1 EDO B 117 mGLU.A 11 63.68 49.15 13.87 63.15 49.67 14.55 66.15 49.31 13.86 67.22 49.54 13.30 64.84 49.69 13.18 64.74 51.22 13.07 2 0 20.36-999 ?-999 ?-999 ? O1 EDO B 117 mGLN.A 12 66.10 48.71 15.06 65.20 48.59 15.47 67.52 46.78 15.73 68.61 46.26 15.50 67.37 48.30 15.66 67.55 48.87 17.07 2 0 21.04-999 ?-999 ?-999 ? O2 EDO A 116 mTHR.A 13 66.45 46.05 16.05 65.60 46.57 16.14 67.12 43.95 14.98 66.62 44.21 13.88 66.58 44.61 16.25 65.27 43.90 16.61 2 0 18.02-999 ?-999 ?-999 ? O2 EDO A 116 mGLU.A 14 68.13 43.09 15.10 68.42 42.90 16.04 67.66 41.73 13.11 66.82 41.02 13.67 68.71 42.51 13.90 69.90 41.60 14.22 2 0 16.98-999 ?-999 ?-999 ? O2 EDO A 116 mILE.A 15 67.70 41.88 11.79 68.28 42.63 11.49 67.90 39.89 10.41 68.94 40.16 9.81 66.96 41.00 10.89 66.36 41.79 9.72 3 0 14.01-999 ?-999 ?-999 ? O2 EDO A 116 mGLU^A 16 67.53 38.65 10.72 66.59 38.59 11.04 68.08 36.69 9.35 66.95 36.24 9.16 68.42 37.50 10.60 68.32 36.64 11.85 2 0 13.09-999 ?-999 ?-999 ? O2 EDO A 116 mASP^A 17 69.07 36.52 8.48 69.90 37.03 8.70 68.96 34.21 7.72 70.00 33.69 8.14 68.93 35.67 7.30 70.05 35.96 6.29 2 0 12.72-999 ?-999 ?-999 ? O2 EDO A 116 mILE.A 18 67.83 33.53 7.59 67.08 34.06 7.20 67.63 31.21 6.79 67.18 30.07 6.92 67.73 32.13 8.00 66.50 31.92 8.90 3 0 10.76-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 19 68.04 31.70 5.63 68.35 32.65 5.67 66.64 30.60 3.90 65.65 30.85 4.59 68.04 30.92 4.40-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 20 66.54 30.05 2.70 67.42 29.93 2.23 64.47 30.83 1.63 63.27 30.71 1.40 65.28 29.64 2.12-999.99-999.99-999.99 1 0 10.62-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 21 65.11 31.98 1.47 66.09 31.93 1.67 63.69 33.87 2.17 62.88 34.76 1.92 64.43 33.18 1.02-999.99-999.99-999.99 1 0 10.71-999 ?-999 ?-999 ? O2 EDO A 116 mLEU^A 22 63.99 33.44 3.38 64.73 32.76 3.39 64.25 34.77 5.45 65.44 34.50 5.56 63.33 33.89 4.60 62.87 32.70 5.44 3 0 7.84-999 ?-999 ?-999 ? O2 EDO A 116 mLYS^A 23 63.67 35.81 6.03 62.72 35.95 5.74 63.50 36.80 8.25 62.28 36.93 8.15 64.35 36.67 6.99 64.63 38.04 6.41 2 0 9.15-999 ?-999 ?-999 ? O2 EDO A 116 mARG^A 24 64.12 36.75 9.43 65.12 36.76 9.39 63.76 37.76 11.66 64.96 37.99 11.84 63.34 36.67 10.67 63.49 35.29 11.32 2 0 8.49-999 ?-999 ?-999 ? O2 EDO A 116 mGLN^A 25 62.78 38.40 12.29 61.86 38.16 11.97 62.25 39.06 14.61 61.03 38.92 14.56 63.05 39.36 13.34 62.74 40.79 12.89 2 0 11.07-999 ?-999 ?-999 ? O2 EDO A 116 mMETA 26 62.94 38.98 15.73 63.93 39.04 15.61 61.47 40.06 17.41 62.04 41.11 17.39 62.28 38.83 17.03 63.33 38.54 18.12 2 0 12.44-999 ?-999 ?-999 ? O2 EDO A 116 mLEU^A 27 60.20 39.89 17.73 59.87 38.95 17.61 59.29 41.00 19.74 59.17 42.05 20.37 59.38 40.99 18.22 57.97 40.91 17.64 3 0 13.81-999 ?-999 ?-999 ? O2 EDO A 116 mGLY^A 28 59.33 39.81 20.34 59.35 39.03 19.72 59.05 38.28 22.23 58.28 37.59 21.56 59.35 39.71 21.80-999.99-999.99-999.99 1 0 11.70-999 ?-999 ?-999 ? O2 EDO B 116 mPHE^A 29 59.65 37.84 23.33 60.20 38.53 23.82 59.73 36.29 25.27 60.49 37.08 25.85 59.47 36.46 23.77 60.40 35.55 22.98 3 0 11.08-999 ?-999 ?-999 ? O2 EDO B 116 mASN^A 30 59.14 35.28 25.88 58.26 35.06 25.45 59.38 33.04 26.85 58.90 32.60 25.80 59.65 34.53 27.03 59.05 35.06 28.34 2 0 10.43-999 ?-999 ?-999 ? O2 EDO B 116 mHIS.A 31 59.67 32.25 27.87 60.05 32.75 28.65 58.14 30.36 27.32 58.03 29.26 26.78 59.48 30.82 27.88 59.61 30.29 29.32 3 0 12.62-999 ?-999 ?-999 ? O2 EDO B 116 mGLU.A 32 57.07 31.15 27.42 57.22 32.08 27.74 55.09 31.33 25.93 54.00 30.96 25.50 55.77 30.58 27.06 54.87 30.53 28.29 2 0 11.36-999 ?-999 ?-999 ? O2 EDO B 116 mLEU^A 33 55.71 32.40 25.44 56.60 32.59 25.84 56.16 33.82 23.50 57.20 34.25 24.01 55.09 33.19 24.37 54.17 34.28 24.94 3 0 10.34-999 ?-999 ?-999 ? O2 EDO B 116 mMETA 34 55.94 33.88 22.19 55.04 33.57 21.89 56.44 34.84 19.95 55.67 34.13 19.38 56.99 34.37 21.30 58.08 33.31 21.08 2 0 12.48-999 ?-999 ?-999 ? O2 EDO B 116 mALA^A 35 56.86 36.02 19.52 57.52 36.47 20.12 57.57 37.04 17.41 58.47 37.74 17.88 56.38 36.60 18.27 55.46 37.76 18.54 2 0 11.03-999 ?-999 ?-999 ? O2 EDO A 116 mVAL^A 36 57.58 36.62 16.15 56.82 36.01 15.90 58.01 37.65 13.97 56.82 37.46 13.74 58.63 37.04 15.24 59.59 35.91 14.83 3 0 8.89-999 ?-999 ?-999 ? O2 EDO A 116 mLYS^A 37 58.85 38.35 13.23 59.74 38.45 13.67 59.35 38.22 10.85 60.57 38.18 10.94 58.54 38.94 11.94 58.84 40.43 11.91 2 0 8.38-999 ?-999 ?-999 ? O2 EDO A 116 mILE^A 38 58.64 37.67 9.88 57.66 37.82 9.97 59.00 37.60 7.44 57.85 37.77 7.04 59.24 36.92 8.79 58.67 35.49 8.69 3 0 5.93-999 ?-999 ?-999 ? O2 EDO A 116 mTRP^A 39 60.08 37.96 6.75 60.94 37.84 7.24 60.14 37.38 4.38 61.17 36.70 4.39 59.97 38.50 5.40 61.03 39.56 5.12 3 0 8.29-999 ?-999 ?-999 ? O2 EDO A 116 mPHE^A 40 59.15 37.21 3.51 58.35 37.79 3.67 59.75 36.89 1.13 59.10 37.81 0.62 59.26 36.24 2.42 57.92 35.57 2.18 3 0 -8.10-999 ?-999 ?-999 ? O2 EDO A 116s mASP.A 41 60.87 36.45 0.58 61.47 35.95 1.21 60.08 36.10 -1.70 59.32 35.23 -1.26 61.18 36.69 -0.83 62.53 36.09 -1.22 2 0 11.53-999 ?-999 ?-999 ? O2 EDO A 116 mLYS.A 42 59.97 36.56 -2.95 60.61 37.28 -3.20 59.16 34.47 -3.95 60.27 34.00 -4.16 58.96 35.99 -3.84 59.01 36.63 -5.22 2 0 13.34-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 43 58.08 33.73 -3.79 57.26 34.28 -3.60 58.75 31.60 -2.72 59.00 30.39 -2.77 58.04 32.29 -3.86-999.99-999.99-999.99 1 0 12.35-999 ?-999 ?-999 ? C2 EDO A 116 mALA^A 44 59.12 32.31 -1.65 58.90 33.29 -1.68 58.75 30.80 0.22 57.55 31.01 0.11 59.78 31.61 -0.54 60.53 32.57 0.36 2 0 9.50-999 ?-999 ?-999 ? O2 EDO A 116 mGLU^A 45 59.21 29.84 1.02 60.21 29.82 1.10 58.91 28.46 3.02 60.13 28.50 3.19 58.31 28.91 1.69 58.01 27.72 0.78 2 0 7.38-999 ?-999 ?-999 ? C2 EDO A 116 mGLY^A 46 58.10 28.02 3.97 57.19 28.43 3.92 57.97 25.66 4.56 56.79 25.36 4.72 58.47 27.04 4.99-999.99-999.99-999.99 1 0 5.83-999 ?-999 ?-999 ? O2 EDO A 116 mTYR^A 47 58.88 24.87 4.01 59.77 25.31 3.91 57.76 22.73 4.57 57.88 22.93 5.79 58.62 23.50 3.59 59.97 22.78 3.39 3 0 9.40-999 ?-999 ?-999 ? C2 EDO A 116 mVAL^A 48 56.89 21.84 4.10 57.11 21.53 3.18 56.18 20.74 6.18 57.16 20.00 6.15 55.73 21.38 4.86 54.86 20.41 4.04 3 0 9.99-999 ?-999 ?-999 ? C1 EDO A 116 mHIS^A 49 55.51 21.02 7.29 54.53 21.09 7.10 55.04 20.92 9.72 53.83 21.02 9.55 56.05 21.20 8.63 56.52 22.66 8.71 3 0 9.18-999 ?-999 ?-999 ? C1 EDO A 116 mALA.A 50 55.52 20.51 10.90 56.51 20.34 10.89 55.51 20.56 13.34 56.73 20.41 13.33 54.67 20.35 12.07 53.99 18.99 12.12 2 0 10.33-999 ?-999 ?-999 ? C1 EDO A 116 mHIS.A 51 54.83 20.93 14.43 53.85 21.05 14.29 54.54 21.13 16.85 53.33 21.28 16.67 55.53 21.12 15.70 56.38 22.39 15.65 3 0 11.20-999 ?-999 ?-999 ? C1 EDO A 116 mARG.A 52 55.03 20.95 18.08 56.02 20.85 18.13 53.51 22.27 19.50 52.33 22.37 19.85 54.13 20.90 19.23 54.88 20.42 20.48 2 0 13.70-999 ?-999 ?-999 ? C1 EDO A 116 mHIS.A 53 54.30 23.31 19.32 55.19 23.07 18.93 52.58 25.07 19.04 52.32 24.79 17.86 53.91 24.67 19.66 55.00 25.65 19.20 3 0 11.83-999 ?-999 ?-999 ? C1 EDO A 116 mSER^A 54 51.71 25.74 19.80 51.91 25.75 20.78 51.06 27.55 18.33 52.12 28.10 18.61 50.55 26.38 19.18 49.53 26.83 20.22 2 0 11.13-999 ?-999 ?-999 ? O1 EDO A 116 mGLN^A 55 50.32 27.91 17.29 49.45 27.41 17.18 49.63 29.79 15.90 48.63 29.25 15.41 50.80 28.96 16.40 51.60 28.40 15.22 2 0 -7.77-999 ?-999 ?-999 ? O1 EDO A 116s mVAL^A 56 49.74 31.11 16.02 50.51 31.41 16.58 49.60 32.93 14.43 50.67 33.40 14.82 48.80 32.02 15.35 47.94 32.80 16.33 3 0 7.85-999 ?-999 ?-999 ? O1 EDO A 116 mSER^A 57 49.11 33.15 13.22 48.20 32.77 13.06 48.98 34.99 11.62 47.79 34.80 11.39 49.87 33.90 12.22 50.39 32.97 11.13 2 0 -5.80-999 ?-999 ?-999 ? O1 EDO A 116s mTYR^A 58 49.60 36.15 11.38 50.57 36.15 11.62 49.62 37.74 9.52 50.85 37.81 9.49 48.92 37.31 10.81 48.89 38.48 11.80 3 0 8.37-999 ?-999 ?-999 ? O1 EDO A 116 mVAL^A 59 48.85 38.03 8.48 47.86 37.91 8.61 49.65 40.02 7.29 48.65 40.74 7.27 49.49 38.50 7.25 48.73 38.09 5.98 3 0 9.21-999 ?-999 ?-999 ? O1 EDO A 116 mVAL^A 60 50.90 40.47 7.37 51.59 39.76 7.45 51.04 42.40 5.91 50.26 43.33 5.65 51.18 41.90 7.34 52.58 42.23 7.88 3 0 8.50-999 ?-999 ?-999 ? O2 EDO B 119 mGLU^A 61 51.75 41.79 4.96 52.46 41.16 5.29 51.93 40.95 2.63 52.85 40.21 2.96 51.46 42.07 3.56 52.09 43.40 3.15 2 0 9.83-999 ?-999 ?-999 ? O2 EDO B 119 mGLY^A 62 51.29 40.86 1.47 50.54 41.52 1.38 50.54 38.86 0.29 49.58 38.85 1.06 51.63 39.90 0.44-999.99-999.99-999.99 1 0 12.37-999 ?-999 ?-999 ? C2 EDO A 116 mGLU.A 63 50.65 37.98 -0.70 51.47 38.09 -1.26 50.21 35.60 -0.44 51.27 35.18 -0.89 49.64 36.95 -0.91 49.20 36.88 -2.36 2 0 12.36-999 ?-999 ?-999 ? C2 EDO A 116 mPHE^A 64 49.50 34.97 0.49 48.63 35.41 0.72 49.06 32.58 0.75 47.87 32.63 1.06 49.99 33.74 1.10 50.13 33.88 2.62 3 0 9.44-999 ?-999 ?-999 ? C2 EDO A 116 mHIS^A 65 49.62 31.57 0.10 50.54 31.77 -0.24 49.22 29.43 1.15 50.34 28.95 1.32 48.97 30.28 -0.10 49.47 29.56 -1.34 3 0 10.50-999 ?-999 ?-999 ? O1 EDO A 116 mVAL^A 66 48.22 29.26 2.00 47.33 29.63 1.72 47.73 27.23 3.33 46.53 27.16 3.07 48.49 28.56 3.26 48.14 29.42 4.49 3 0 8.18-999 ?-999 ?-999 ? O1 EDO A 116 mASN^A 67 48.47 26.17 3.68 49.45 26.34 3.74 47.81 24.61 5.45 48.88 24.56 6.06 47.84 24.88 3.94 48.59 23.75 3.23 2 0 8.98-999 ?-999 ?-999 ? O2 EDO B 118 mVAL^A 68 46.62 24.44 6.00 45.86 24.72 5.41 45.56 22.66 7.32 44.39 22.73 6.98 46.44 23.91 7.34 45.83 24.93 8.32 3 0 6.56-999 ?-999 ?-999 ? O2 EDO B 118 mASP.A 69 46.16 21.52 7.69 47.14 21.60 7.84 44.69 19.90 6.57 43.60 19.34 6.61 45.40 20.29 7.87 44.37 20.46 8.99 2 0 7.08-999 ?-999 ?-999 ? O2 EDO B 118 mGLY.A 70 45.33 20.22 5.45 46.18 20.72 5.59 43.86 20.91 3.58 43.56 20.93 2.38 44.83 19.88 4.13-999.99-999.99-999.99 1 0 8.13-999 ?-999 ?-999 ? O2 EDO B 118 mVAL^A 71 43.34 21.79 4.43 43.54 21.61 5.40 43.45 23.98 3.35 44.51 24.28 3.91 42.54 22.92 3.94 41.67 23.50 5.07 3 0 5.46-999 ?-999 ?-999 ? O2 EDO B 118 mILE^A 72 43.08 24.55 2.20 42.17 24.31 1.87 43.29 26.78 1.20 42.19 26.82 0.64 43.99 25.47 1.52 44.56 24.90 0.21 3 0 7.94-999 ?-999 ?-999 ? O2 EDO B 118 mLYS^A 73 43.92 27.90 1.56 44.80 27.78 2.03 44.39 30.17 0.80 45.54 30.05 1.21 43.30 29.19 1.25 42.51 29.75 2.43 2 0 8.94-999 ?-999 ?-999 ? O2 EDO B 118 mVAL^A 74 44.02 31.12 -0.05 43.11 31.01 -0.45 44.65 33.37 0.62 43.50 33.78 0.74 44.92 32.23 -0.36 44.74 32.72 -1.80 3 0 12.42-999 ?-999 ?-999 ? O2 EDO B 118 mLEU^A 75 45.69 33.83 1.29 46.56 33.42 1.03 46.26 36.14 1.89 47.34 36.09 1.32 45.53 34.86 2.32 46.08 34.40 3.67 3 0 11.53-999 ?-999 ?-999 ? O1 EDO A 116 mTHR.A 76 45.65 37.28 2.21 44.74 37.16 2.62 46.34 39.40 3.25 45.93 38.93 4.32 46.27 38.58 1.97 45.50 39.32 0.85 2 0 10.89-999 ?-999 ?-999 ? O2 EDO B 119 mALA.A 77 46.87 40.60 3.15 47.13 40.84 2.22 45.78 41.60 5.14 44.67 41.79 4.63 47.04 41.50 4.29 47.47 42.88 3.80 2 0 7.44-999 ?-999 ?-999 ? O2 EDO B 119 mGLY.A 78 45.94 41.44 6.45 46.89 41.25 6.72 44.24 40.17 7.72 43.36 40.05 8.58 44.85 41.52 7.40-999.99-999.99-999.99 1 0 5.77-999 ?-999 ?-999 ? O2 EDO B 119 mASP.A 79 44.68 39.11 7.05 45.42 39.29 6.40 44.96 37.04 8.29 46.11 37.40 8.53 44.09 37.79 7.28 43.98 36.98 6.01 2 0 9.48-999 ?-999 ?-999 ? O2 EDO B 119 mSER^A 80 44.42 35.97 8.87 43.47 35.77 8.65 44.95 33.69 9.70 43.90 33.27 9.21 45.26 35.18 9.77 45.08 35.69 11.21 2 0 9.56-999 ?-999 ?-999 ? O1 EDO A 116 mPHE^A 81 45.87 32.86 10.21 46.75 33.28 10.43 46.05 30.96 11.77 46.92 31.57 12.37 45.55 31.44 10.40 46.13 30.56 9.31 3 0 -8.18-999 ?-999 ?-999 ? O1 EDO A 116s mPHE^A 82 45.47 29.85 12.19 44.78 29.52 11.54 46.09 27.70 13.18 45.32 27.01 12.52 45.75 29.17 13.44 44.54 29.30 14.36 3 0 8.03-999 ?-999 ?-999 ? O1 EDO B 118 mVAL^A 83 47.23 27.27 13.69 47.75 28.00 14.14 47.71 25.23 14.99 48.54 25.53 15.84 47.70 25.90 13.63 49.12 25.86 13.03 3 0 8.65-999 ?-999 ?-999 ? O1 EDO A 116 mPRO.A 84 46.79 24.30 15.22 46.14 24.16 14.47 48.10 22.80 16.66 48.83 22.56 15.69 46.80 23.57 16.50 45.59 22.65 16.39 3 0 9.69-999 ?-999 ?-999 ? O1 EDO B 118 mPRO.A 85 48.45 22.42 17.88 47.83 22.72 18.61 49.64 20.35 17.21 48.61 19.67 17.18 49.66 21.62 18.08 49.60 21.26 19.57 3 0 13.11-999 ?-999 ?-999 ? O1 EDO A 116 mHIS.A 86 50.75 20.13 16.55 51.36 20.91 16.64 50.35 18.88 14.46 50.46 17.87 13.75 51.12 18.96 15.77 50.89 17.68 16.59 3 0 13.48-999 ?-999 ?-999 ? O1 EDO A 116 mVAL.A 87 49.59 19.91 14.12 49.60 20.68 14.76 49.69 20.18 11.68 50.51 21.09 11.69 48.81 19.88 12.88 47.63 20.85 12.92 3 0 11.06-999 ?-999 ?-999 ? O2 EDO B 118 mASP.A 88 49.53 19.40 10.61 48.86 18.66 10.71 49.96 20.97 8.78 48.78 21.33 8.75 50.31 19.62 9.39 50.05 18.52 8.37 2 0 11.40-999 ?-999 ?-999 ? O1 EDO A 116 mHIS^A 89 50.96 21.70 8.30 51.86 21.30 8.40 51.78 23.40 6.72 52.91 22.95 6.82 50.68 23.00 7.70 50.52 24.09 8.77 3 0 8.24-999 ?-999 ?-999 ? O1 EDO A 116 mGLY^A 90 51.44 24.28 5.77 50.46 24.48 5.70 52.09 26.30 4.49 50.91 26.64 4.53 52.45 24.88 4.90-999.99-999.99-999.99 1 0 7.27-999 ?-999 ?-999 ? O1 EDO A 116 mALA^A 91 53.09 27.07 4.09 54.00 26.65 4.16 53.85 28.79 2.48 55.06 28.61 2.61 52.87 28.43 3.59 52.96 29.41 4.74 2 0 6.03-999 ?-999 ?-999 ? C2 EDO A 116 mVAL^A 92 53.31 29.30 1.38 52.31 29.33 1.43 53.67 31.22 -0.12 52.49 31.56 -0.08 54.04 29.78 0.22 53.76 28.90 -1.02 3 0 8.25-999 ?-999 ?-999 ? C2 EDO A 116 mCYH^A 93 54.64 32.04 -0.48 55.55 31.63 -0.48 54.92 33.79 -2.22 56.08 34.18 -2.35 54.37 33.42 -0.85 54.97 34.38 0.19 2 0 9.43-999 ?-999 ?-999 ? C2 EDO A 116 mPRO.A 94 54.11 33.67 -3.27 53.17 33.42 -3.03 55.01 35.34 -4.88 55.98 35.62 -5.59 54.60 33.89 -4.63 53.39 33.56 -5.50 3 0 13.17-999 ?-999 ?-999 ? C2 EDO A 116 mTHR.A 95 54.27 36.28 -4.31 53.55 35.92 -3.72 55.57 38.27 -3.63 56.08 39.36 -3.90 54.49 37.70 -4.54 53.19 38.49 -4.29 2 0 14.38-999 ?-999 ?-999 ? C2 EDO A 116 mGLY.A 96 55.94 37.57 -2.57 55.63 36.61 -2.55 55.80 38.85 -0.51 54.63 39.09 -0.82 56.75 38.22 -1.52-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? C2 EDO A 116 mGLY^A 97 56.24 39.09 0.72 57.22 38.98 0.86 55.88 39.45 3.15 57.08 39.24 3.33 55.29 39.49 1.75-999.99-999.99-999.99 1 0 10.56-999 ?-999 ?-999 ? C2 EDO A 116 mILE^A 98 55.02 39.66 4.14 54.08 39.79 3.84 54.39 39.03 6.45 53.19 39.27 6.32 55.44 39.69 5.55 55.70 41.13 6.01 3 0 8.92-999 ?-999 ?-999 ? O2 EDO A 116 mLEU^A 99 54.88 38.18 7.35 55.87 38.06 7.30 54.46 37.83 9.75 55.63 38.04 10.02 54.05 37.47 8.31 54.18 35.96 8.20 3 0 -6.54-999 ?-999 ?-999 ? C2 EDO A 116s mILE^A 100 53.50 37.87 10.66 52.57 37.95 10.28 53.45 36.39 12.60 52.28 36.03 12.64 53.80 37.79 12.09 53.05 38.88 12.88 3 0 7.77-999 ?-999 ?-999 ? O1 EDO A 116 mASP^A 101 54.47 35.62 12.95 55.36 36.04 12.80 54.39 34.36 15.04 55.44 34.81 15.51 54.27 34.29 13.52 55.28 33.29 12.97 2 0 -5.67-999 ?-999 ?-999 ? O1 EDO A 116s mTHR^A 102 53.36 33.93 15.74 52.55 33.71 15.19 53.15 32.37 17.64 52.29 31.70 17.08 53.41 33.81 17.20 52.38 34.74 17.87 2 0 8.53-999 ?-999 ?-999 ? O1 EDO A 116 mPHE^A 103 53.90 31.94 18.64 54.48 32.65 19.03 53.70 30.49 20.65 54.33 31.27 21.37 53.89 30.57 19.14 55.22 29.89 18.80 3 0 9.82-999 ?-999 ?-999 ? O1 EDO A 116 mSER^A 104 52.87 29.58 21.15 52.25 29.15 20.49 53.53 27.86 22.80 52.85 27.00 22.14 52.92 29.25 22.57 51.57 29.29 23.28 2 0 13.33-999 ?-999 ?-999 ? O1 EDO A 116 mPRO.A 105 54.50 27.26 23.48 54.16 26.32 23.45 56.59 28.44 23.30 56.20 28.61 22.13 55.78 27.50 24.19 56.47 26.15 24.33 3 0 15.16-999 ?-999 ?-999 ? C1 EDO A 116 mALA.A 106 57.67 29.04 23.78 57.75 29.04 24.77 59.22 28.55 21.96 59.22 27.38 22.34 58.63 29.63 22.86 59.73 30.36 23.61 2 0 14.04-999 ?-999 ?-999 ? C1 EDO A 116 mARG~A 107 59.72 28.93 20.80 59.49 29.87 20.55 62.00 28.20 20.36 62.64 29.21 20.02 60.54 28.05 19.97 60.36 28.37 18.48 2 0 12.22-999 ?-999 ?-999 ? C1 EDO A 116 mGLU~A 108 62.58 27.23 21.07 62.01 26.43 21.28 64.89 27.55 20.29 65.98 28.11 20.40 63.97 27.40 21.49 64.47 26.24 22.37 2 0 15.25-999 ?-999 ?-999 ? O2 EDO A 116 mASP~A 109 64.48 27.04 19.13 63.55 26.67 19.13 65.69 28.50 17.53 66.64 28.72 16.77 65.37 27.07 17.97 64.79 26.30 16.78 2 0 13.33-999 ?-999 ?-999 ? O2 EDO A 116 mPHE~A 110 64.93 29.49 17.99 64.31 29.26 18.73 65.95 31.76 18.18 66.21 32.87 17.72 65.05 30.82 17.38 63.68 31.47 17.24 3 0 11.97-999 ?-999 ?-999 ? O2 EDO A 116 mVAL~A 111 66.40 31.37 19.37 66.37 30.38 19.55 68.43 32.28 20.48 68.97 32.94 21.36 66.92 32.37 20.31 66.23 32.26 21.68 3 0 15.41-999 ?-999 ?-999 ? O2 EDO A 116 mGLU.A 112 69.05 31.48 19.63 68.37 30.89 19.19 71.38 32.22 20.15 72.28 31.74 20.83 70.45 31.35 19.30 70.67 31.71 17.82 2 0 17.22-999 ?-999 ?-999 ? O2 EDO A 116 mMETB 1 34.76 29.16 23.33 34.97 29.79 24.08 35.64 27.35 21.88 35.75 27.04 20.74 34.45 28.24 22.24 33.98 29.00 20.99 2 0 12.69-999 ?-999 ?-999 ? O1 EDO B 118 mGLN.B 2 36.45 27.00 22.87 36.24 27.41 23.76 38.69 26.76 21.87 39.79 26.97 22.39 37.57 26.09 22.65 37.08 24.86 21.89 2 0 11.97-999 ?-999 ?-999 ? O1 EDO B 118 mGLN.B 3 38.42 27.08 20.62 37.46 26.95 20.37 38.76 28.18 18.46 37.56 28.01 18.27 39.43 27.58 19.69 40.42 26.48 19.28 2 0 9.15-999 ?-999 ?-999 ? O1 EDO B 118 mSER.B 4 39.53 28.88 17.64 40.47 28.99 17.95 39.16 28.45 15.23 39.83 27.43 15.40 39.03 29.44 16.39 39.79 30.72 16.04 2 0 6.90-999 ?-999 ?-999 ? O1 EDO B 118 mGLU.B 5 38.54 28.76 14.11 37.81 29.44 14.24 40.36 28.24 12.55 41.07 29.03 13.17 38.86 28.18 12.81 38.10 28.93 11.71 2 0 -3.45-999 ?-999 ?-999 ? O1 EDO B 118s mHIS.B 6 40.86 27.41 11.64 40.19 26.79 11.24 42.60 28.64 10.38 43.77 28.99 10.25 42.26 27.43 11.27 42.67 26.16 10.52 3 0 -3.74-999 ?-999 ?-999 ? O1 EDO B 118s mPHE^B 7 41.57 29.23 9.79 40.69 28.81 10.02 40.78 31.50 9.33 39.63 31.27 9.70 41.71 30.37 8.90 41.43 29.97 7.45 3 0 5.75-999 ?-999 ?-999 ? O2 EDO B 118 mSER^B 8 41.27 32.74 9.27 42.22 32.81 8.99 40.63 35.03 8.64 41.75 35.23 8.20 40.40 33.87 9.61 40.65 34.30 11.06 2 0 8.65-999 ?-999 ?-999 ? O1 EDO B 118 mPHE.B 9 39.56 35.75 8.34 38.78 35.58 8.94 39.19 38.10 7.73 38.13 38.28 8.32 39.53 36.71 7.23 38.52 36.23 6.17 3 0 11.26-999 ?-999 ?-999 ? C2 EDO B 119 mGLY.B 10 40.09 39.05 7.49 40.87 38.72 6.95 38.68 41.08 7.58 38.17 41.90 8.35 39.99 40.41 7.95-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? C2 EDO B 119 mGLU.B 11 38.13 40.76 6.42 38.65 40.08 5.89 35.66 40.58 6.48 34.52 41.02 6.30 36.88 41.34 5.96 36.84 41.37 4.43 2 0 9.03-999 ?-999 ?-999 ? C2 EDO B 119 mGLN.B 12 35.86 39.43 7.12 36.81 39.15 7.23 34.62 38.63 9.12 33.52 38.70 9.68 34.70 38.68 7.60 34.74 37.25 7.04 2 0 12.12-999 ?-999 ?-999 ? C2 EDO B 119 mTHR.B 13 35.75 38.49 9.80 36.58 38.45 9.25 35.03 39.67 11.83 35.39 40.79 11.48 35.71 38.43 11.26 37.11 38.29 11.87 2 0 11.90-999 ?-999 ?-999 ? C2 EDO B 119 mGLU.B 14 34.05 39.46 12.70 33.87 38.50 12.91 34.26 41.42 14.17 35.02 40.90 14.99 33.32 40.58 13.29 32.12 40.10 14.09 2 0 12.84-999 ?-999 ?-999 ? C2 EDO B 119 mILE^B 15 34.20 42.74 13.98 33.56 43.03 13.28 34.17 44.27 15.87 33.17 44.92 15.59 35.03 43.64 14.77 35.69 44.72 13.90 3 0 10.52-999 ?-999 ?-999 ? C1 EDO B 119 mGLU^B 16 34.57 44.03 17.11 35.49 43.64 17.16 34.12 45.67 18.89 35.26 45.90 19.30 33.77 44.31 18.30 33.98 43.18 19.32 2 0 12.78-999 ?-999 ?-999 ? O2 EDO B 117 mASP^B 17 33.15 46.58 18.93 32.31 46.32 18.45 33.39 47.59 21.15 32.37 47.23 21.74 33.35 47.84 19.64 32.26 48.85 19.31 2 0 12.52-999 ?-999 ?-999 ? O2 EDO B 117 mILE.B 18 34.56 47.76 21.75 35.27 48.14 21.17 34.83 48.67 24.03 35.40 48.64 25.12 34.74 47.42 23.16 36.02 46.57 23.35 3 0 10.35-999 ?-999 ?-999 ? O2 EDO B 117 mGLY.B 19 34.27 49.77 23.55 33.91 49.68 22.62 35.52 51.67 24.54 36.57 51.04 24.40 34.18 51.00 24.32-999.99-999.99-999.99 1 0 11.76-999 ?-999 ?-999 ? O2 EDO B 117 mGLY.B 20 35.50 52.95 24.88 34.58 53.33 24.99 37.40 54.04 23.75 38.56 54.44 23.74 36.71 53.74 25.07-999.99-999.99-999.99 1 0 11.11-999 ?-999 ?-999 ? O2 EDO B 117 mGLY.B 21 36.69 53.86 22.64 35.77 53.51 22.80 38.20 53.06 20.86 39.04 53.31 20.00 37.24 54.15 21.32-999.99-999.99-999.99 1 0 11.27-999 ?-999 ?-999 ? O2 EDO B 117 mLEU^B 22 38.04 51.89 21.45 37.37 51.93 22.19 37.81 49.69 20.36 36.63 49.57 20.70 38.74 50.66 21.10 39.28 49.96 22.34 3 0 8.09-999 ?-999 ?-999 ? O2 EDO B 117 mLYS^B 23 38.36 49.01 19.37 39.29 49.30 19.15 38.55 46.69 18.58 39.75 46.83 18.37 37.66 47.92 18.69 37.21 48.42 17.31 2 0 9.18-999 ?-999 ?-999 ? O2 EDO B 117 mARG^B 24 37.98 45.50 18.71 36.98 45.53 18.80 38.26 43.26 17.71 37.06 43.09 17.54 38.77 44.28 18.73 38.74 43.65 20.13 2 0 8.44-999 ?-999 ?-999 ? O2 EDO B 117 mGLN^B 25 39.20 42.60 17.04 40.12 42.91 17.26 39.77 40.29 16.39 41.00 40.39 16.48 38.92 41.52 16.09 39.18 42.00 14.67 2 0 10.26-999 ?-999 ?-999 ? C1 EDO B 119 mMETB 26 39.13 39.14 16.54 38.14 39.20 16.44 40.68 37.42 15.62 40.09 37.34 14.59 39.87 37.90 16.82 38.89 36.80 17.27 2 0 12.27-999 ?-999 ?-999 ? O2 EDO B 117 mLEU^B 27 41.96 37.14 15.80 42.29 37.31 16.73 42.94 35.11 14.75 43.09 34.48 13.70 42.79 36.63 14.72 44.19 37.24 14.78 3 0 12.32-999 ?-999 ?-999 ? C2 EDO B 119 mGLY^B 28 42.91 34.54 15.95 42.83 35.19 16.71 43.40 32.76 17.56 44.19 33.49 18.15 42.99 33.10 16.13-999.99-999.99-999.99 1 0 10.12-999 ?-999 ?-999 ? O1 EDO B 118 mPHE^B 29 42.86 31.68 18.12 42.22 31.18 17.54 42.93 29.82 19.77 42.06 29.25 19.13 43.22 31.29 19.48 42.45 32.15 20.49 3 0 11.24-999 ?-999 ?-999 ? O1 EDO B 118 mASN^B 30 43.61 29.25 20.75 44.51 29.68 20.88 43.43 28.39 23.04 43.72 29.52 23.42 43.15 28.13 21.57 43.80 26.84 21.07 2 0 11.79-999 ?-999 ?-999 ? O1 EDO B 118 mHIS.B 31 43.38 27.35 23.89 43.24 26.46 23.46 44.80 28.27 25.69 44.90 28.93 26.73 43.50 27.57 25.32 43.40 26.24 26.07 3 0 15.30-999 ?-999 ?-999 ? O1 EDO B 118 mGLU.B 32 45.85 28.15 24.90 45.66 27.78 23.98 47.80 29.66 24.56 48.88 30.14 24.90 47.18 28.53 25.38 48.10 27.31 25.35 2 0 14.19-999 ?-999 ?-999 ? O2 EDO B 116 mLEU^B 33 47.14 30.08 23.49 46.26 29.62 23.34 46.54 31.96 22.05 45.48 31.43 21.72 47.68 31.12 22.63 48.53 30.54 21.51 3 0 13.38-999 ?-999 ?-999 ? O2 EDO B 116 mMETB 34 46.76 33.27 21.93 47.67 33.59 22.20 46.22 35.38 20.73 47.11 35.97 21.26 45.69 34.13 21.41 44.71 34.49 22.53 2 0 12.60-999 ?-999 ?-999 ? O2 EDO B 117 mALA^B 35 45.65 35.73 19.58 44.92 35.12 19.27 44.87 37.75 18.45 43.96 37.22 17.82 46.09 36.93 18.86 46.94 36.59 17.66 2 0 10.85-999 ?-999 ?-999 ? O2 EDO B 117 mVAL^B 36 44.87 39.03 18.82 45.68 39.31 19.34 44.32 41.19 17.84 45.49 41.51 18.06 43.76 39.91 18.47 42.87 40.27 19.67 3 0 8.63-999 ?-999 ?-999 ? O2 EDO B 117 mLYS^B 37 43.46 41.87 17.09 42.56 41.43 17.02 42.97 44.26 17.08 41.74 44.16 17.14 43.78 43.13 16.44 43.52 43.09 14.94 2 0 -8.31-999 ?-999 ?-999 ? O2 EDO B 117s mILE^B 38 43.66 45.30 17.53 44.64 45.25 17.36 43.08 47.71 17.44 44.18 48.17 17.12 43.00 46.40 18.23 43.63 46.65 19.62 3 0 6.08-999 ?-999 ?-999 ? O2 EDO B 117 mTRP^B 39 41.94 48.31 17.15 41.12 47.78 17.38 41.76 50.72 17.61 40.76 50.69 18.33 41.91 49.63 16.54 40.77 49.77 15.55 3 0 -7.19-999 ?-999 ?-999 ? C1 EDO B 119s mPHE^B 40 42.72 51.63 17.70 43.52 51.45 17.13 42.04 54.01 17.82 42.67 54.49 16.87 42.56 52.79 18.58 43.88 53.13 19.24 3 0 8.52-999 ?-999 ?-999 ? C2 EDO B 117 mASP.B 41 40.89 54.56 18.22 40.33 53.98 18.81 41.59 56.92 18.24 42.37 56.66 19.16 40.53 55.92 17.81 39.17 56.31 18.40 2 0 11.15-999 ?-999 ?-999 ? O1 EDO B 119 mLYS.B 42 41.64 58.07 17.58 40.99 58.14 16.83 42.44 59.45 19.43 41.35 59.79 19.88 42.57 59.13 17.95 42.29 60.38 17.11 2 0 13.33-999 ?-999 ?-999 ? O1 EDO B 119 mGLY.B 43 43.53 59.34 20.18 44.33 59.01 19.69 42.90 58.62 22.48 42.82 58.81 23.70 43.55 59.67 21.60-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? C2 EDO B 117 mALA.B 44 42.43 57.50 21.93 42.51 57.42 20.94 42.93 55.87 23.69 44.12 55.92 23.35 41.84 56.50 22.83 41.07 55.44 22.07 2 0 10.38-999 ?-999 ?-999 ? C2 EDO B 117 mGLU.B 45 42.57 55.26 24.82 41.58 55.12 24.95 43.39 53.46 26.30 42.24 53.07 26.55 43.62 54.87 25.77 43.69 55.90 26.88 2 0 8.34-999 ?-999 ?-999 ? C1 EDO B 117 mGLY^B 46 44.47 52.72 26.46 45.28 53.16 26.07 45.02 51.61 28.55 46.22 51.76 28.78 44.53 51.43 27.12-999.99-999.99-999.99 1 0 5.24-999 ?-999 ?-999 ? C1 EDO B 117 mTYR^B 47 44.07 51.61 29.47 43.16 51.55 29.06 45.50 50.89 31.34 45.71 49.78 30.86 44.26 51.68 30.91 43.03 51.19 31.67 3 0 7.78-999 ?-999 ?-999 ? C1 EDO B 117 mVAL^B 48 46.32 51.47 32.22 46.13 52.43 32.42 46.80 49.69 33.83 45.87 50.05 34.55 47.40 50.67 32.81 48.48 51.55 33.45 3 0 8.43-999 ?-999 ?-999 ? C1 EDO B 117 mHIS^B 49 47.33 48.48 33.86 48.25 48.48 33.48 47.63 46.08 34.26 48.60 46.10 33.51 46.68 47.27 34.36 45.35 46.99 33.66 3 0 5.99-999 ?-999 ?-999 ? O1 EDO B 116 mALA.B 50 47.35 45.01 35.01 46.51 45.07 35.55 47.45 42.55 34.88 46.27 42.52 35.21 48.24 43.85 34.98 49.14 43.87 36.20 2 0 -2.93-999 ?-999 ?-999 ? O1 EDO B 116s mHIS.B 51 48.12 41.50 34.42 49.05 41.69 34.12 48.54 39.09 34.25 49.71 39.31 33.92 47.48 40.18 34.37 46.46 40.11 33.25 3 0 -3.63-999 ?-999 ?-999 ? O1 EDO B 116s mARG.B 52 48.14 37.85 34.57 47.17 37.77 34.78 49.58 36.42 33.18 50.74 36.09 32.99 49.08 36.73 34.59 48.42 35.49 35.19 2 0 5.18-999 ?-999 ?-999 ? C2 EDO B 116 mHIS.B 53 48.67 36.54 32.22 47.78 36.87 32.54 50.25 36.92 30.36 50.44 38.12 30.60 48.97 36.23 30.82 47.82 36.64 29.92 3 0 -5.01-999 ?-999 ?-999 ? C2 EDO B 116s mSER^B 54 51.15 36.19 29.70 51.00 35.20 29.74 51.67 37.65 27.84 50.59 37.32 27.33 52.25 36.83 28.99 53.25 35.80 28.50 2 0 4.25-999 ?-999 ?-999 ? O2 EDO B 116 mGLN^B 55 52.34 38.71 27.43 53.20 38.89 27.92 52.95 39.92 25.38 53.99 40.42 25.82 51.81 39.51 26.32 51.06 40.75 26.82 2 0 -4.77-999 ?-999 ?-999 ? O2 EDO B 116s mVAL^B 56 52.76 39.70 24.08 51.99 39.12 23.84 52.84 41.07 22.08 51.81 40.59 21.61 53.68 40.31 23.11 54.62 39.31 22.44 3 0 8.00-999 ?-999 ?-999 ? O2 EDO B 116 mSER^B 57 53.28 42.29 21.78 54.20 42.49 22.12 53.27 43.80 19.86 54.49 43.95 19.98 52.45 43.24 21.02 51.95 44.35 21.93 2 0 6.77-999 ?-999 ?-999 ? O1 EDO B 117 mTYR^B 58 52.59 44.07 18.76 51.61 43.88 18.84 52.45 45.81 17.04 51.22 45.79 17.01 53.21 44.58 17.54 53.23 43.52 16.44 3 0 9.12-999 ?-999 ?-999 ? O1 EDO B 117 mVAL^B 59 53.17 46.87 16.67 54.16 46.78 16.72 52.34 48.06 14.69 53.34 48.24 14.00 52.45 48.07 16.21 53.11 49.38 16.68 3 0 9.63-999 ?-999 ?-999 ? O1 EDO B 117 mVAL^B 60 51.12 47.87 14.20 50.42 47.78 14.91 50.96 49.20 12.17 51.71 49.42 11.22 50.84 47.81 12.78 49.44 47.24 12.49 3 0 7.62-999 ?-999 ?-999 ? O2 EDO B 119 mGLU^B 61 50.24 50.17 12.74 49.59 49.86 13.43 49.88 52.51 13.40 48.99 52.14 14.16 50.42 51.56 12.34 49.75 51.82 10.99 2 0 8.25-999 ?-999 ?-999 ? O2 EDO B 119 mGLY^B 62 50.43 53.72 13.43 51.14 53.85 12.74 51.21 55.15 15.26 52.30 54.61 15.16 50.04 54.75 14.37-999.99-999.99-999.99 1 0 10.78-999 ?-999 ?-999 ? C1 EDO B 119 mGLU.B 63 51.00 56.13 16.14 50.12 56.59 16.06 51.51 56.06 18.51 50.45 56.53 18.92 52.03 56.46 17.13 52.39 57.94 17.09 2 0 12.73-999 ?-999 ?-999 ? O1 EDO B 117 mPHE^B 64 52.25 55.20 19.20 53.09 54.91 18.76 52.78 55.22 21.60 53.99 55.06 21.48 51.82 54.74 20.52 51.69 53.21 20.57 3 0 9.49-999 ?-999 ?-999 ? O1 EDO B 117 mHIS^B 65 52.24 55.82 22.66 51.31 56.14 22.48 52.68 54.71 24.75 51.57 54.53 25.25 52.92 55.99 23.93 52.41 57.19 24.72 3 0 10.07-999 ?-999 ?-999 ? O1 EDO B 117 mVAL^B 66 53.68 53.85 24.88 54.55 54.13 24.47 54.19 52.54 26.93 55.40 52.74 27.01 53.44 52.60 25.60 53.80 51.39 24.73 3 0 7.54-999 ?-999 ?-999 ? O1 EDO B 117 mASN^B 67 53.45 52.24 27.98 52.48 52.18 27.76 54.08 50.51 29.61 53.08 49.80 29.53 53.95 52.01 29.33 53.01 52.65 30.34 2 0 8.68-999 ?-999 ?-999 ? O1 EDO B 117 mVAL^B 68 55.28 50.07 29.93 56.01 50.73 29.73 56.40 48.91 31.76 57.54 49.36 31.68 55.53 48.76 30.51 56.22 47.79 29.53 3 0 8.50-999 ?-999 ?-999 ? C1 EDO B 116 mASP.B 69 55.86 48.52 32.91 54.92 48.18 32.85 57.05 50.04 34.43 58.14 50.28 34.94 56.61 48.60 34.16 57.83 47.68 34.12 2 0 8.75-999 ?-999 ?-999 ? C1 EDO B 116 mGLY.B 70 56.20 50.99 34.07 55.39 50.63 33.59 57.29 53.08 33.31 57.36 54.31 33.29 56.39 52.40 34.32-999.99-999.99-999.99 1 0 11.87-999 ?-999 ?-999 ? C1 EDO B 116 mVAL^B 71 57.99 52.32 32.47 57.88 51.33 32.60 57.98 53.27 30.23 57.16 52.45 29.80 58.83 52.94 31.45 60.01 52.05 31.06 3 0 13.55-999 ?-999 ?-999 ? C1 EDO B 116 mILE^B 72 58.14 54.46 29.67 58.92 54.99 30.00 57.96 55.20 27.34 58.98 55.89 27.32 57.21 54.91 28.63 56.42 56.15 29.06 3 0 12.39-999 ?-999 ?-999 ? O1 EDO B 117 mLYS^B 73 57.49 54.65 26.22 56.64 54.13 26.32 57.24 55.14 23.84 56.10 54.68 23.87 58.23 54.84 24.97 59.10 53.62 24.66 2 0 12.55-999 ?-999 ?-999 ? O1 EDO B 117 mVAL^B 74 57.69 55.92 22.87 58.61 56.28 23.02 57.14 55.11 20.66 58.28 54.92 20.26 56.88 56.21 21.69 57.20 57.58 21.08 3 0 12.89-999 ?-999 ?-999 ? O1 EDO B 117 mLEU^B 75 56.09 54.40 20.29 55.24 54.71 20.71 55.38 53.63 18.09 54.29 54.18 18.19 56.19 53.29 19.35 55.68 51.99 19.95 3 0 11.42-999 ?-999 ?-999 ? O1 EDO B 117 mTHR.B 76 55.95 53.28 16.95 56.86 52.88 17.07 55.39 52.14 14.86 55.91 51.14 15.37 55.32 53.46 15.64 56.00 54.60 14.86 2 0 13.21-999 ?-999 ?-999 ? O1 EDO B 117 mALA.B 77 54.88 52.15 13.64 54.62 53.07 13.33 55.99 50.11 12.78 57.08 50.60 12.46 54.71 50.95 12.84 54.24 51.32 11.44 2 0 11.64-999 ?-999 ?-999 ? O2 EDO B 119 mGLY.B 78 55.87 48.83 13.13 54.95 48.56 13.44 57.68 47.67 14.39 58.58 46.84 14.48 56.99 47.91 13.06-999.99-999.99-999.99 1 0 13.24-999 ?-999 ?-999 ? O2 EDO B 119 mASP.B 79 57.29 48.40 15.44 56.53 49.03 15.27 57.11 47.30 17.59 55.94 47.05 17.28 57.96 48.23 16.73 58.18 49.53 17.46 2 0 12.63-999 ?-999 ?-999 ? O1 EDO B 117 mSER^B 80 57.66 46.78 18.69 58.60 47.05 18.89 57.17 45.98 20.99 58.19 46.53 21.40 56.85 45.87 19.50 57.08 44.42 19.03 2 0 10.10-999 ?-999 ?-999 ? O1 EDO B 117 mPHE^B 81 56.28 45.44 21.83 55.41 45.14 21.43 56.21 43.98 23.83 55.36 43.29 23.26 56.62 45.34 23.26 55.97 46.46 24.05 3 0 -8.55-999 ?-999 ?-999 ? O1 EDO B 117s mPHE^B 82 56.86 43.64 24.93 57.53 44.33 25.18 56.39 42.80 27.18 57.22 43.46 27.80 56.64 42.44 25.71 57.85 41.52 25.58 3 0 7.15-999 ?-999 ?-999 ? O2 EDO B 116 mVAL^B 83 55.26 42.34 27.69 54.70 41.89 27.00 54.92 41.11 29.80 54.09 40.23 29.57 54.84 42.45 29.07 53.39 42.94 29.17 3 0 -3.79-999 ?-999 ?-999 ? O2 EDO B 116s mPRO.B 84 55.90 40.95 30.68 56.59 41.67 30.67 54.59 39.71 32.36 53.87 40.69 32.56 55.89 39.78 31.57 57.10 40.02 32.47 3 0 -3.90-999 ?-999 ?-999 ? O2 EDO B 116s mPRO.B 85 54.23 38.50 32.81 54.83 37.75 32.52 53.08 39.28 34.85 54.15 39.47 35.41 53.04 38.33 33.65 53.17 36.89 34.12 3 0 -3.57-999 ?-999 ?-999 ? C2 EDO B 116s mHIS.B 86 51.92 39.83 35.17 51.22 39.62 34.49 52.43 41.95 36.33 52.43 42.68 37.33 51.66 40.64 36.35 52.01 39.85 37.62 3 0 -3.68-999 ?-999 ?-999 ? C1 EDO B 116s mVAL.B 87 53.08 42.28 35.22 53.06 41.58 34.49 52.80 44.66 34.65 51.90 44.42 33.84 53.76 43.57 35.12 54.98 43.49 34.19 3 0 -3.80-999 ?-999 ?-999 ? C1 EDO B 116s mASP.B 88 52.98 45.88 35.16 53.74 45.96 35.80 52.32 47.40 33.34 53.47 47.49 32.90 52.10 46.99 34.79 52.34 48.20 35.69 2 0 5.26-999 ?-999 ?-999 ? O1 EDO B 116 mHIS^B 89 51.25 47.65 32.60 50.38 47.51 33.08 50.10 48.75 30.74 48.99 48.42 31.18 51.38 48.09 31.22 51.74 46.92 30.29 3 0 -6.10-999 ?-999 ?-999 ? O1 EDO B 116s mGLY^B 90 50.24 49.68 29.80 51.19 49.89 29.58 49.56 51.08 27.92 50.76 51.17 27.70 49.10 50.33 29.16-999.99-999.99-999.99 1 0 5.44-999 ?-999 ?-999 ? O1 EDO B 117 mALA^B 91 48.62 51.58 27.12 47.68 51.45 27.44 47.97 53.34 25.50 46.77 53.11 25.55 48.99 52.27 25.89 49.17 51.26 24.76 2 0 5.36-999 ?-999 ?-999 ? O1 EDO B 117 mVAL^B 92 48.47 54.51 25.13 49.47 54.54 25.22 48.00 55.88 23.15 49.16 55.80 22.74 47.70 55.63 24.63 48.03 56.93 25.38 3 0 8.40-999 ?-999 ?-999 ? C1 EDO B 117 mCYH.B 93 46.99 56.20 22.35 46.09 56.25 22.78 46.83 57.82 20.46 45.71 58.00 19.98 47.25 56.44 20.93 46.52 55.37 20.10 2 0 9.77-999 ?-999 ?-999 ? C2 EDO B 117 mPRO.B 94 47.70 58.81 20.57 48.61 58.54 20.90 46.82 60.31 18.80 45.89 61.07 18.52 47.32 60.18 20.24 48.61 60.98 20.40 3 0 13.56-999 ?-999 ?-999 ? C2 EDO B 117 mTHR.B 95 47.44 59.57 17.88 48.10 58.91 18.24 46.08 58.78 15.95 45.64 58.92 14.80 47.15 59.73 16.46 48.42 59.51 15.61 2 0 13.83-999 ?-999 ?-999 ? O1 EDO B 119 mGLY.B 96 45.66 57.81 16.75 45.98 57.86 17.70 45.63 55.73 15.51 46.76 56.05 15.13 44.77 56.77 16.21-999.99-999.99-999.99 1 0 10.77-999 ?-999 ?-999 ? O1 EDO B 119 mGLY^B 97 45.17 54.49 15.34 44.20 54.34 15.52 45.72 52.05 15.29 44.58 51.81 15.68 46.12 53.47 14.90-999.99-999.99-999.99 1 0 8.10-999 ?-999 ?-999 ? C1 EDO B 119 mILE^B 98 46.66 51.12 15.17 47.58 51.49 15.06 47.49 48.89 15.85 48.67 49.08 15.58 46.37 49.69 15.18 46.14 49.13 13.77 3 0 -6.80-999 ?-999 ?-999 ? C1 EDO B 119s mLEU^B 99 47.09 47.99 16.74 46.10 48.02 16.88 47.51 45.60 17.13 46.33 45.35 16.89 47.93 47.05 17.44 47.84 47.22 18.95 3 0 -6.57-999 ?-999 ?-999 ? C2 EDO B 117s mILE^B 100 48.45 44.68 17.19 49.37 45.05 17.05 48.68 42.87 18.80 49.86 43.05 19.10 48.18 43.26 17.42 48.82 42.41 16.31 3 0 7.71-999 ?-999 ?-999 ? C2 EDO B 117 mASP^B 101 47.78 42.34 19.62 46.86 42.30 19.23 48.09 40.36 21.01 47.08 39.77 20.63 48.11 41.89 20.97 47.10 42.43 21.98 2 0 -6.25-999 ?-999 ?-999 ? C2 EDO B 117s mTHR^B 102 49.17 39.75 21.45 49.93 40.36 21.68 49.46 37.87 23.02 50.31 38.45 23.69 49.22 38.29 21.58 50.33 37.72 20.69 2 0 9.39-999 ?-999 ?-999 ? O1 EDO B 117 mPHE^B 103 48.71 36.87 23.46 48.15 36.45 22.75 48.99 34.93 24.98 48.40 34.15 24.23 48.69 36.42 24.85 47.32 36.68 25.48 3 0 8.16-999 ?-999 ?-999 ? O2 EDO B 116 mSER^B 104 49.84 34.52 25.92 50.41 35.22 26.34 49.33 32.85 27.68 50.02 33.54 28.51 49.88 33.10 26.26 51.26 32.46 26.18 2 0 9.13-999 ?-999 ?-999 ? O2 EDO B 116 mPRO.B 105 48.42 32.13 28.32 48.78 32.19 29.25 46.31 32.20 27.18 46.68 33.36 26.95 47.17 31.35 28.12 46.53 31.17 29.48 3 0 10.77-999 ?-999 ?-999 ? C2 EDO B 116 mALA.B 106 45.22 31.68 26.65 45.10 30.70 26.76 43.72 33.58 26.94 43.68 33.31 28.14 44.29 32.57 25.95 43.19 31.77 25.28 2 0 12.09-999 ?-999 ?-999 ? C2 EDO B 116 mARG~B 107 43.27 34.73 26.46 43.51 34.92 25.50 41.03 35.19 27.33 40.26 35.50 26.42 42.49 35.63 27.31 42.62 37.08 26.84 2 0 10.92-999 ?-999 ?-999 ? C2 EDO B 116 mGLU~B 108 40.65 34.44 28.36 41.33 34.34 29.08 38.24 34.92 28.41 37.10 34.71 28.01 39.31 33.84 28.38 39.19 32.91 29.59 2 0 14.01-999 ?-999 ?-999 ? C2 EDO B 116 mASP~B 109 38.61 36.10 28.89 39.56 36.12 29.21 37.39 37.78 27.56 36.47 38.59 27.40 37.72 37.24 28.95 38.31 38.35 29.81 2 0 12.75-999 ?-999 ?-999 ? O2 EDO B 117 mPHE~B 110 38.13 37.38 26.53 38.82 36.68 26.75 37.10 37.02 24.31 36.85 37.33 23.14 37.91 37.95 25.21 39.24 38.26 24.52 3 0 11.15-999 ?-999 ?-999 ? O2 EDO B 117 mVAL~B 111 36.67 35.87 24.83 37.07 35.65 25.72 34.35 35.08 24.85 33.44 34.31 24.52 35.70 35.03 24.14 36.16 33.57 24.04 3 0 14.73-999 ?-999 ?-999 ? O2 EDO B 117