HEADER UNKNOWN FUNCTION 23-JUN-08 3DJM COMPND UNCHARACTERIZED PROTEIN DUF427; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTER SPHAEROIDES 2.4.1; SOURCE 3 ORGANISM_TAXID: 272943; SOURCE 4 ATCC: 17029; SOURCE 5 GENE: YP_001042567.1, RHOS4_05540, RSP_1974; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; 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 3 8 HET MSE A 52 8 HET MSE A 54 8 HET MSE B 1 8 HET MSE B 3 8 HET MSE B 52 8 HET MSE B 54 8 HET MSE C 52 8 HET MSE C 54 8 HET MSE D 52 8 HET MSE D 54 8 HET MSE E 52 8 HET MSE E 54 8 HET EDO A 116 4 HET EDO B 116 4 HET EDO C 116 4 HET EDO E 116 4 HET EDO E 117 4 SITE 1 AC1 2 GLY C 26 GLU C 27 SITE 1 AC2 3 TYR A 115 GLU E 48 HOH E 143 SITE 1 AC3 4 GLU C 48 TYR E 115 HOH E 141 HOH E 146 SITE 1 AC4 1 GLY E 26 SITE 1 AC5 2 ASP A 56 CYS B 109 mMETA 3 48.85 79.24 69.77 49.18 79.49 70.69 47.38 77.71 68.55 47.57 76.64 67.97 48.37 78.87 68.41 49.55 78.49 67.48 2 0 39.89-999 ?-999 ?-999 ? O2 EDO A 116 mASN.A 4 46.33 77.93 69.35 46.27 78.85 69.72 44.45 76.55 68.43 43.81 77.44 67.86 45.35 76.87 69.63 44.49 77.25 70.86 2 0 36.08-999 ?-999 ?-999 ? O2 EDO A 116 mASN.A 5 44.45 75.27 68.01 45.27 74.76 68.24 42.28 74.54 68.35 42.61 74.67 69.55 43.32 74.70 67.26 43.63 73.35 66.58 2 0 34.11-999 ?-999 ?-999 ? O2 EDO A 116 mHIS.A 6 41.04 74.26 67.99 40.88 74.04 67.03 39.36 72.98 69.28 38.14 72.94 69.50 40.04 74.31 69.03 39.05 75.42 68.69 3 0 30.79-999 ?-999 ?-999 ? O2 EDO A 116 mILE^A 7 40.14 71.89 69.31 41.12 72.04 69.23 39.57 70.06 70.86 40.64 69.89 71.43 39.53 70.57 69.43 40.19 69.54 68.49 3 0 28.26-999 ?-999 ?-999 ? O2 EDO A 116 mARG^A 8 38.39 69.82 71.42 37.61 70.12 70.86 37.71 67.73 72.57 36.74 67.52 71.87 38.24 69.19 72.72 37.25 70.03 73.55 2 0 25.45-999 ?-999 ?-999 ? O2 EDO A 116 mLEU^A 9 38.37 66.77 73.23 39.20 67.09 73.68 37.55 65.01 74.73 38.35 65.13 75.63 37.92 65.38 73.31 39.04 64.42 72.89 3 0 23.37-999 ?-999 ?-999 ? O2 EDO A 116 mARG^A 10 36.33 64.53 74.93 35.76 64.52 74.11 35.31 62.67 76.11 34.88 62.28 75.03 35.88 64.06 76.25 34.76 64.94 76.79 2 0 20.34-999 ?-999 ?-999 ? O2 EDO A 116 mLYS^A 11 35.26 61.94 77.21 35.74 62.34 77.99 33.10 61.03 77.27 32.68 61.87 78.05 34.58 60.68 77.26 34.99 59.90 78.52 2 0 17.95-999 ?-999 ?-999 ? O2 EDO A 116 mALA.A 12 32.33 60.41 76.38 32.83 59.85 75.72 30.33 59.75 77.54 30.56 58.54 77.61 30.88 60.57 76.38 30.28 60.10 75.08 2 0 14.59-999 ?-999 ?-999 ? O2 EDO A 116 mGLU.A 13 29.62 60.39 78.44 29.42 61.35 78.23 27.96 58.81 79.41 27.04 59.16 78.70 29.17 59.71 79.64 28.90 60.75 80.72 2 0 12.26-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 14 27.97 57.62 80.01 28.81 57.42 80.52 26.85 55.89 78.63 27.87 55.80 77.96 26.84 56.71 79.91-999.99-999.99-999.99 1 0 9.56-999 ?-999 ?-999 ? O2 EDO A 116 mLYS.A 15 25.71 55.29 78.32 24.96 55.51 78.94 25.11 55.23 75.99 24.09 55.90 76.04 25.56 54.42 77.18 24.51 53.33 77.46 2 0 9.05-999 ?-999 ?-999 ? O2 EDO A 116 mTRP^A 16 25.86 55.16 74.90 26.67 54.59 75.00 25.17 54.85 72.59 25.83 53.81 72.46 25.49 55.86 73.69 26.61 56.82 73.27 3 0 10.41-999 ?-999 ?-999 ? O2 EDO A 116 mVAL^A 17 24.17 55.21 71.81 23.83 56.13 72.00 23.63 55.06 69.41 23.47 56.31 69.30 23.61 54.36 70.78 22.16 54.00 71.16 3 0 11.46-999 ?-999 ?-999 ? O2 EDO A 116 mILE^A 18 23.84 54.27 68.38 24.11 53.34 68.64 22.69 53.77 66.34 22.73 52.55 66.47 23.71 54.71 66.99 25.07 54.60 66.24 3 0 14.68-999 ?-999 ?-999 ? O2 EDO A 116 mARG^A 19 21.74 54.36 65.63 21.81 55.35 65.60 20.15 54.25 63.74 20.45 55.42 63.48 20.71 53.56 64.96 19.58 53.30 65.92 2 0 15.77-999 ?-999 ?-999 ? O2 EDO A 116 mTHR.A 20 19.39 53.50 62.98 19.37 52.54 63.25 17.20 53.95 62.35 16.93 53.64 63.52 18.64 54.00 61.86 18.79 53.07 60.64 2 0 18.42-999 ?-999 ?-999 ? O2 EDO A 116 mASP.A 21 16.28 54.19 61.44 16.64 54.46 60.55 14.41 52.63 61.86 13.23 52.36 62.18 14.87 54.07 61.75 14.04 54.79 60.66 2 0 18.52-999 ?-999 ?-999 ? C2 EDO A 116 mSER.A 22 15.30 51.69 61.55 16.22 52.03 61.35 15.87 49.26 62.13 15.53 48.07 62.17 14.91 50.29 61.54 14.52 49.86 60.12 2 0 19.61-999 ?-999 ?-999 ? C1 EDO E 117 mALA.A 23 17.04 49.69 62.59 17.18 50.68 62.52 18.94 49.54 64.10 19.12 50.74 63.99 18.02 48.79 63.14 18.84 48.15 62.01 2 0 18.52-999 ?-999 ?-999 ? C1 EDO E 117 mVAL^A 24 19.50 48.82 65.07 19.18 47.87 65.09 21.88 48.94 65.54 22.22 47.77 65.47 20.48 49.36 66.02 20.25 48.77 67.43 3 0 15.94-999 ?-999 ?-999 ? O1 EDO E 117 mLEU^A 25 22.70 49.91 65.18 22.32 50.82 65.34 25.12 49.62 65.65 26.19 49.07 65.39 24.02 49.62 64.62 24.36 50.65 63.56 3 0 18.19-999 ?-999 ?-999 ? O1 EDO E 117 mGLY^A 26 24.89 50.24 66.82 23.98 50.64 66.92 25.50 50.83 69.21 24.65 51.72 69.28 25.93 50.31 67.86-999.99-999.99-999.99 1 0 16.12-999 ?-999 ?-999 ? O1 EDO E 117 mGLU^A 27 26.08 50.24 70.27 26.66 49.47 69.98 27.34 50.66 72.28 28.14 49.72 72.12 25.94 50.61 71.68 25.23 49.54 72.52 2 0 13.13-999 ?-999 ?-999 ? O1 EDO E 117 mTHR^A 28 27.66 51.71 73.01 26.96 52.43 73.08 28.97 52.51 74.95 28.20 53.44 75.14 28.96 51.75 73.64 30.00 52.36 72.70 2 0 13.98-999 ?-999 ?-999 ? O1 EDO E 117 mLEU.A 29 29.86 52.10 75.85 30.33 51.26 75.59 31.40 53.65 76.95 31.84 54.25 77.93 30.12 52.83 77.08 30.28 51.85 78.23 3 0 13.49-999 ?-999 ?-999 ? O1 EDO E 117 mASN.A 30 31.99 53.67 75.76 31.48 53.20 75.04 33.28 55.25 74.34 34.31 55.38 73.67 33.27 54.34 75.54 34.38 53.31 75.36 2 0 16.77-999 ?-999 ?-999 ? O2 EDO A 116 mALA.A 31 32.14 55.89 74.08 31.37 55.65 74.66 32.98 58.08 73.39 33.18 58.38 74.57 32.09 56.88 73.01 30.65 57.32 72.76 2 0 16.38-999 ?-999 ?-999 ? O2 EDO A 116 mILE^A 32 33.53 58.75 72.39 33.34 58.35 71.49 33.61 61.12 71.93 33.18 61.02 70.77 34.34 59.95 72.59 35.77 59.83 71.97 3 0 18.88-999 ?-999 ?-999 ? O2 EDO A 116 mGLU^A 33 33.48 62.22 72.66 33.86 62.15 73.59 33.90 64.38 71.66 34.83 64.71 72.39 32.84 63.42 72.15 32.03 64.10 73.24 2 0 18.67-999 ?-999 ?-999 ? O2 EDO A 116 mLEU^A 34 33.79 64.79 70.41 33.00 64.43 69.92 34.04 67.00 69.46 33.07 66.99 68.68 34.75 65.70 69.82 35.38 65.07 68.59 3 0 22.13-999 ?-999 ?-999 ? O2 EDO A 116 mTHR^A 35 34.51 68.10 70.04 35.28 67.96 70.66 35.03 70.27 69.16 36.08 70.40 69.75 33.93 69.41 69.75 33.35 70.04 71.01 2 0 23.31-999 ?-999 ?-999 ? O2 EDO A 116 mGLU^A 36 34.79 70.83 67.97 33.91 70.56 67.58 35.16 73.16 67.35 34.20 73.46 66.67 35.75 71.76 67.32 36.11 71.38 65.87 2 0 26.99-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 37 35.73 74.02 68.18 36.53 73.67 68.67 33.80 75.25 68.88 33.50 74.41 69.71 35.20 75.35 68.35-999.99-999.99-999.99 1 0 28.14-999 ?-999 ?-999 ? C1 EDO A 116 mSER.A 38 32.93 76.11 68.38 33.31 76.69 67.66 30.59 75.39 67.94 29.38 75.61 67.96 31.55 76.18 68.84 31.16 77.65 68.94 2 0 26.13-999 ?-999 ?-999 ? C1 EDO A 116 mARG.A 39 31.14 74.47 67.15 32.14 74.50 67.13 29.65 72.50 67.32 30.05 72.32 68.47 30.34 73.49 66.40 31.22 72.73 65.43 2 0 24.99-999 ?-999 ?-999 ? C1 EDO A 116 mASP.A 40 28.59 71.89 66.81 28.29 72.21 65.91 28.95 69.71 67.74 29.71 69.37 66.80 27.94 70.84 67.56 26.70 70.31 66.85 2 0 21.42-999 ?-999 ?-999 ? C1 EDO A 116 mPRO.A 41 28.96 69.12 68.94 28.34 69.49 69.63 29.48 66.83 68.24 28.31 66.70 67.88 29.86 68.00 69.15 29.65 67.64 70.63 3 0 20.09-999 ?-999 ?-999 ? O2 EDO A 116 mVAL^A 42 30.48 66.03 67.87 31.36 66.32 68.22 30.69 63.64 67.92 31.76 63.68 68.58 30.31 64.83 67.04 31.26 64.92 65.78 3 0 20.10-999 ?-999 ?-999 ? O2 EDO A 116 mILE^A 43 29.86 62.59 67.95 29.04 62.68 67.39 30.93 60.35 67.97 30.49 59.91 66.93 30.19 61.42 68.78 28.94 60.76 69.38 3 0 17.75-999 ?-999 ?-999 ? O2 EDO A 116 mTYR^A 44 32.05 59.88 68.49 32.29 60.30 69.36 32.70 57.53 68.57 32.92 57.46 69.79 32.83 58.84 67.82 34.30 59.29 67.72 3 0 19.88-999 ?-999 ?-999 ? O2 EDO A 116 mPHE.A 45 32.32 56.48 67.84 32.18 56.69 66.88 33.28 54.19 68.14 33.76 54.12 67.01 32.12 55.14 68.42 30.90 54.49 67.81 3 0 18.90-999 ?-999 ?-999 ? O2 EDO A 116 mPRO~A 46 33.71 53.42 69.16 33.29 53.55 70.05 34.25 51.35 67.95 33.12 50.86 68.10 34.76 52.46 68.87 35.17 51.93 70.24 3 0 21.17-999 ?-999 ?-999 ? O2 EDO A 116 mARG~A 47 35.10 50.96 67.00 36.02 51.34 67.10 34.19 48.74 66.44 33.19 48.19 65.92 34.71 50.06 65.92 35.88 49.86 64.99 2 0 23.36-999 ?-999 ?-999 ? O1 EDO E 117 mGLU~A 48 34.83 48.23 67.49 35.59 48.80 67.82 33.01 46.94 68.57 32.44 45.88 68.80 34.44 46.94 68.08 35.34 46.55 69.26 2 0 22.58-999 ?-999 ?-999 ? O1 EDO E 117 mASP~A 49 32.44 48.13 68.79 33.02 48.91 68.56 30.01 48.54 68.25 28.84 48.68 68.59 31.08 48.24 69.31 31.04 49.30 70.40 2 0 18.95-999 ?-999 ?-999 ? O1 EDO E 117 mVAL~A 50 30.43 48.62 66.99 31.42 48.48 66.90 29.41 47.59 65.00 30.35 46.83 64.88 29.58 48.87 65.83 30.22 50.00 65.00 3 0 20.15-999 ?-999 ?-999 ? O1 EDO E 117 mALA~A 51 28.21 47.35 64.46 27.53 48.07 64.66 28.45 46.28 62.25 27.68 46.38 61.29 27.92 46.14 63.67 26.43 45.87 63.62 2 0 21.74-999 ?-999 ?-999 ? O1 EDO E 117 mMETA 52 29.78 46.22 62.14 30.24 45.97 62.99 30.09 45.57 59.78 30.28 45.89 58.62 30.49 46.50 60.91 32.01 46.44 61.15 2 0 25.14-999 ?-999 ?-999 ? O1 EDO E 117 mVAL~A 53 29.52 44.42 60.09 29.41 44.23 61.06 28.18 44.28 58.04 28.14 43.93 56.88 29.11 43.55 59.01 28.39 42.28 59.50 3 0 27.01-999 ?-999 ?-999 ? O1 EDO E 117 mMETA 54 27.43 45.28 58.52 27.55 45.44 59.50 27.18 47.22 56.87 26.45 48.00 56.28 26.52 46.06 57.64 25.36 46.69 58.44 2 0 26.28-999 ?-999 ?-999 ? O1 EDO E 117 mPHE^A 55 28.51 47.33 56.89 28.97 46.57 57.34 30.10 48.14 55.11 30.82 47.15 55.15 29.22 48.48 56.31 30.14 49.10 57.33 3 0 27.80-999 ?-999 ?-999 ? O2 EDO A 116 mASP^A 56 30.10 48.98 54.08 29.45 49.73 54.17 31.92 50.03 52.83 31.43 51.15 52.72 31.00 48.80 52.93 30.22 48.67 51.61 2 0 -31.39-999 ?-999 ?-999 ? O2 EDO A 116s mLYS^A 57 33.25 49.84 52.85 33.53 48.89 52.99 33.88 51.61 51.35 33.55 50.94 50.40 34.19 50.96 52.69 35.67 50.53 52.76 2 0 32.65-999 ?-999 ?-999 ? O2 EDO A 116 mSER^A 58 33.93 52.93 51.33 34.22 53.34 52.20 34.86 54.24 49.50 35.91 54.24 50.10 33.60 53.72 50.17 32.73 54.88 50.62 2 0 34.16-999 ?-999 ?-999 ? O2 EDO A 116 mGLU^A 59 34.73 54.67 48.24 33.83 54.49 47.85 36.09 56.76 48.09 37.22 57.25 48.02 35.81 55.35 47.53 35.50 55.47 46.03 2 0 37.43-999 ?-999 ?-999 ? O2 EDO A 116 mLYS^A 60 35.05 57.42 48.61 34.21 56.89 48.65 36.20 58.93 50.19 36.30 58.08 51.09 35.17 58.80 49.08 33.82 59.33 49.56 2 0 35.81-999 ?-999 ?-999 ? O2 EDO A 116 mVAL^A 61 36.97 60.01 50.13 36.93 60.50 49.26 37.65 61.96 51.36 37.33 62.60 50.37 37.79 60.44 51.26 39.29 60.05 51.09 3 0 35.52-999 ?-999 ?-999 ? O2 EDO A 116 mTHR^A 62 37.85 62.51 52.55 37.91 61.86 53.31 39.13 64.24 53.61 39.49 63.41 54.42 37.96 63.95 52.72 36.72 64.58 53.31 2 0 35.00-999 ?-999 ?-999 ? O2 EDO A 116 mALA^A 63 39.77 65.39 53.41 39.38 65.94 52.67 40.50 66.87 55.20 39.77 67.79 54.85 40.93 65.79 54.21 42.05 66.29 53.33 2 0 36.16-999 ?-999 ?-999 ? O2 EDO A 116 mCYH^A 64 40.91 66.72 56.45 41.36 65.84 56.63 42.10 68.12 58.01 42.79 67.26 58.53 40.73 67.75 57.45 39.87 67.24 58.60 2 0 34.36-999 ?-999 ?-999 ? O2 EDO A 116 mPRO.A 65 42.49 69.41 57.94 41.77 70.03 57.62 44.24 69.47 59.72 45.41 69.18 59.97 43.84 69.85 58.31 43.75 71.38 58.22 3 0 36.73-999 ?-999 ?-999 ? O2 EDO A 116 mLEU.A 66 43.27 69.48 60.62 42.37 69.71 60.25 43.48 67.69 62.32 44.33 67.21 63.05 43.51 69.18 62.00 42.49 69.92 62.87 3 0 34.17-999 ?-999 ?-999 ? O2 EDO A 116 mLYS.A 67 42.52 66.95 61.75 41.98 67.44 61.07 42.99 64.52 61.18 43.42 63.45 61.63 42.31 65.52 62.12 40.82 65.15 62.26 2 0 32.00-999 ?-999 ?-999 ? O2 EDO A 116 mGLY^A 68 43.10 64.85 59.90 42.75 65.75 59.67 42.69 63.49 57.85 41.75 64.22 57.54 43.68 63.93 58.91-999.99-999.99-999.99 1 0 34.56-999 ?-999 ?-999 ? O2 EDO A 116 mGLU^A 69 42.89 62.30 57.30 43.66 61.79 57.70 40.84 60.97 56.73 41.02 59.97 57.41 42.04 61.80 56.22 42.86 60.97 55.21 2 0 34.72-999 ?-999 ?-999 ? O2 EDO A 116 mALA^A 70 39.63 61.40 56.38 39.64 62.25 55.85 38.10 59.61 55.70 37.95 59.92 54.51 38.42 60.68 56.75 37.26 61.66 56.89 2 0 31.69-999 ?-999 ?-999 ? O2 EDO A 116 mSER^A 71 38.04 58.34 56.12 38.34 58.20 57.07 36.06 57.17 55.49 35.60 57.37 56.62 37.56 57.26 55.26 38.20 55.92 55.60 2 0 32.01-999 ?-999 ?-999 ? O2 EDO A 116 mTYR^A 72 35.32 56.87 54.43 35.84 56.70 53.59 33.38 55.36 54.33 34.09 54.51 53.79 33.88 56.79 54.49 33.27 57.71 53.43 3 0 30.46-999 ?-999 ?-999 ? O2 EDO A 116 mTYR^A 73 32.15 55.13 54.82 31.73 55.92 55.26 30.01 54.04 54.41 29.37 55.00 54.87 31.48 53.85 54.72 31.58 53.08 56.04 3 0 29.16-999 ?-999 ?-999 ? O2 EDO A 116 mSER^A 74 29.48 53.10 53.63 30.14 52.45 53.25 27.46 51.99 54.26 28.08 50.99 54.60 28.08 53.03 53.34 27.86 52.65 51.89 2 0 29.02-999 ?-999 ?-999 ? O2 EDO A 116 mILE^A 75 26.23 52.21 54.66 25.83 53.04 54.28 24.37 50.65 54.87 23.59 51.36 54.27 25.55 51.29 55.58 25.00 52.04 56.79 3 0 26.37-999 ?-999 ?-999 ? O2 EDO A 116 mVAL^A 76 24.27 49.33 54.90 24.98 48.84 55.40 22.11 48.35 55.27 22.42 47.97 56.39 23.17 48.67 54.23 23.65 47.40 53.54 3 0 27.66-999 ?-999 ?-999 ? O2 EDO A 116 mGLY^A 77 20.85 48.50 54.88 20.75 48.83 53.95 18.50 47.74 54.99 18.57 47.53 53.78 19.73 48.19 55.77-999.99-999.99-999.99 1 0 25.83-999 ?-999 ?-999 ? O2 EDO A 116 mALA.A 78 17.39 47.56 55.69 17.49 47.79 56.66 15.71 47.93 53.93 15.23 47.41 52.92 16.13 47.08 55.11 14.99 47.08 56.16 2 0 26.59-999 ?-999 ?-999 ? C1 EDO E 117 mSER.A 79 15.90 49.23 54.02 16.38 49.52 54.85 16.47 50.37 51.86 16.15 51.01 50.87 15.45 50.13 52.97 15.10 51.47 53.59 2 0 27.91-999 ?-999 ?-999 ? O2 EDO A 116 mGLY^A 80 17.69 49.89 52.01 17.85 49.37 52.85 19.95 50.67 51.62 20.14 50.57 52.82 18.69 50.14 50.99-999.99-999.99-999.99 1 0 29.80-999 ?-999 ?-999 ? O2 EDO A 116 mTHR^A 81 20.82 51.18 50.76 20.50 51.20 49.82 22.02 53.13 51.64 21.36 53.94 50.99 22.11 51.69 51.16 23.04 51.76 49.94 2 0 29.70-999 ?-999 ?-999 ? O2 EDO A 116 mLEU^A 82 22.68 53.43 52.76 23.01 52.64 53.28 24.30 55.13 52.75 25.30 54.77 53.41 22.91 54.79 53.19 22.81 54.91 54.68 3 0 27.49-999 ?-999 ?-999 ? O2 EDO A 116 mLYS^A 83 24.37 55.81 51.61 23.49 56.10 51.25 26.51 57.02 51.81 26.07 58.07 52.26 25.63 56.08 50.96 25.34 56.71 49.59 2 0 30.24-999 ?-999 ?-999 ? O2 EDO A 116 mASP^A 84 27.75 56.61 52.04 27.95 55.69 51.70 28.21 58.03 54.06 28.61 59.12 54.47 28.73 57.45 52.72 29.19 58.58 51.78 2 0 29.61-999 ?-999 ?-999 ? O2 EDO A 116 mALA^A 85 27.36 57.27 54.76 27.22 56.35 54.40 27.57 57.66 57.23 27.20 58.13 58.30 26.70 57.76 55.96 25.39 57.08 56.16 2 0 25.86-999 ?-999 ?-999 ? O2 EDO A 116 mALA^A 86 28.74 57.06 57.14 28.95 56.68 56.24 31.02 57.27 57.89 31.36 56.98 56.74 29.62 57.01 58.31 29.56 55.66 58.97 2 0 24.98-999 ?-999 ?-999 ? O2 EDO A 116 mTRP^A 87 31.84 57.77 58.81 31.44 57.96 59.70 34.16 57.67 59.67 33.69 57.49 60.80 33.24 58.00 58.49 33.45 59.44 58.02 3 0 26.83-999 ?-999 ?-999 ? O2 EDO A 116 mSER^A 88 35.46 57.58 59.40 35.70 57.72 58.43 37.83 57.86 60.04 38.28 57.77 58.90 36.44 57.32 60.41 36.53 55.81 60.70 2 0 27.42-999 ?-999 ?-999 ? O2 EDO A 116 mTYR^A 89 38.48 58.45 61.04 37.94 58.57 61.87 40.74 57.69 61.31 40.99 57.45 62.49 39.86 58.88 60.91 40.10 60.14 61.74 3 0 29.66-999 ?-999 ?-999 ? O2 EDO A 116 mGLU.A 90 41.15 56.92 60.31 40.95 57.29 59.40 43.30 55.80 60.87 43.87 54.93 61.49 41.82 55.64 60.55 41.57 54.66 59.39 2 0 31.34-999 ?-999 ?-999 ? O2 EDO A 116 mSER.A 91 43.89 56.93 60.47 43.30 57.49 59.90 45.33 58.80 61.27 45.87 59.64 60.56 45.28 57.31 60.85 46.28 57.04 59.72 2 0 33.94-999 ?-999 ?-999 ? O2 EDO A 116 mPRO.A 92 44.80 59.11 62.45 44.56 58.34 63.05 45.89 61.26 62.96 46.90 60.66 63.30 44.59 60.51 62.77 43.81 60.47 64.10 3 0 32.52-999 ?-999 ?-999 ? O2 EDO A 116 mLYS.A 93 45.83 62.57 62.76 44.93 62.89 62.44 47.29 63.54 64.48 46.51 63.12 65.33 46.96 63.47 62.99 46.69 64.86 62.40 2 0 34.87-999 ?-999 ?-999 ? O2 EDO A 116 mGLU.A 94 48.46 64.08 64.80 48.95 64.51 64.04 48.00 64.75 67.13 47.47 65.82 66.82 48.96 64.04 66.18 50.39 64.57 66.32 2 0 35.33-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 95 47.76 64.12 68.28 48.26 63.26 68.39 45.48 64.04 69.25 44.75 64.11 70.22 46.87 64.65 69.29-999.99-999.99-999.99 1 0 32.45-999 ?-999 ?-999 ? O2 EDO A 116 mLEU~A 96 45.13 63.43 68.13 45.85 63.40 67.43 43.79 61.32 67.87 42.85 60.72 67.36 43.80 62.85 67.95 43.20 63.42 66.68 3 0 29.78-999 ?-999 ?-999 ? O2 EDO A 116 mGLU~A 97 44.82 60.67 68.40 45.46 61.26 68.88 43.90 58.46 69.04 43.66 57.30 68.77 44.96 59.22 68.26 46.37 58.77 68.67 2 0 30.17-999 ?-999 ?-999 ? O2 EDO A 116 mALA~A 98 43.27 59.13 70.00 43.60 60.07 70.13 41.00 58.08 69.98 40.31 57.14 70.39 42.21 58.54 70.80 41.78 59.53 71.88 2 0 26.64-999 ?-999 ?-999 ? O2 EDO A 116 mILE~A 99 40.74 58.73 68.84 41.38 59.48 68.65 40.06 57.53 66.72 39.27 57.37 65.77 39.64 58.36 67.94 38.86 59.61 67.42 3 0 25.47-999 ?-999 ?-999 ? O2 EDO A 116 mALA~A 100 41.28 56.99 66.73 41.80 57.17 67.56 40.84 55.06 65.34 40.61 54.22 66.21 41.77 56.22 65.60 43.18 55.73 65.85 2 0 28.42-999 ?-999 ?-999 ? O2 EDO A 116 mGLY.A 101 40.29 55.01 64.14 40.51 55.79 63.56 38.00 53.94 64.25 37.20 53.07 63.89 39.42 53.88 63.74-999.99-999.99-999.99 1 0 27.63-999 ?-999 ?-999 ? O2 EDO A 116 mTYR.A 102 37.67 54.94 65.06 38.42 55.57 65.29 35.42 55.62 64.42 35.88 56.30 63.51 36.31 55.09 65.55 36.24 56.08 66.71 3 0 23.97-999 ?-999 ?-999 ? O2 EDO A 116 mLEU.A 103 34.15 55.31 64.50 33.92 54.77 65.31 32.30 56.87 64.03 31.94 56.89 65.21 33.17 55.73 63.51 32.28 54.53 63.15 3 0 22.94-999 ?-999 ?-999 ? O2 EDO A 116 mALA^A 104 32.00 57.84 63.17 32.50 57.79 62.31 29.99 58.81 62.34 30.28 58.22 61.29 31.03 58.88 63.46 31.71 60.23 63.49 2 0 21.64-999 ?-999 ?-999 ? O2 EDO A 116 mPHE^A 105 28.83 59.43 62.54 28.84 60.06 63.32 26.88 60.42 61.20 26.64 61.32 61.96 27.66 59.20 61.66 26.68 58.27 62.40 3 0 21.24-999 ?-999 ?-999 ? O2 EDO A 116 mALA.A 106 26.44 60.38 59.94 26.70 59.55 59.46 24.29 61.53 59.96 23.55 60.56 59.93 25.68 61.46 59.31 25.57 61.22 57.77 2 0 22.85-999 ?-999 ?-999 ? O2 EDO A 116 mPRO.A 107 23.94 62.67 60.57 24.64 63.39 60.56 21.41 62.87 60.26 20.27 62.71 60.72 22.61 62.81 61.21 22.73 64.10 61.99 3 0 20.48-999 ?-999 ?-999 ? O2 EDO A 116 mASP.A 108 21.63 63.09 58.97 22.59 63.21 58.72 19.76 61.81 57.92 18.58 61.78 57.54 20.48 63.15 58.05 20.88 63.68 56.66 2 0 23.04-999 ?-999 ?-999 ? C2 EDO A 116 mCYH.A 109 20.45 60.71 58.26 21.37 60.88 58.61 20.21 58.40 59.23 19.86 57.20 59.13 19.88 59.39 58.11 20.37 58.82 56.79 2 0 22.23-999 ?-999 ?-999 ? O2 EDO A 116 mTHR.A 110 20.84 58.88 60.30 21.16 59.82 60.21 20.71 58.90 62.69 20.63 60.13 62.56 21.04 58.06 61.49 22.47 57.57 61.59 2 0 18.96-999 ?-999 ?-999 ? O2 EDO A 116 mLYS^A 111 20.44 58.24 63.82 20.39 57.25 63.71 21.24 58.39 66.10 21.41 57.18 66.28 20.25 58.90 65.08 18.84 58.75 65.64 2 0 15.39-999 ?-999 ?-999 ? O2 EDO A 116 mVAL^A 112 21.87 59.35 66.78 21.58 60.27 66.51 22.42 59.79 69.04 21.84 60.83 68.98 22.89 59.11 67.79 24.21 59.65 67.32 3 0 13.67-999 ?-999 ?-999 ? O2 EDO A 116 mGLY^A 113 22.62 59.17 70.19 23.13 58.31 70.12 22.41 58.87 72.65 22.72 57.68 72.53 22.12 59.74 71.44-999.99-999.99-999.99 1 0 10.31-999 ?-999 ?-999 ? O2 EDO A 116 mGLN^A 114 22.31 59.49 73.82 22.07 60.46 73.76 21.30 58.03 75.42 20.21 58.52 75.22 22.55 58.81 75.07 22.87 59.82 76.17 2 0 7.52-999 ?-999 ?-999 ? O2 EDO A 116 mTYR.A 115 21.47 56.82 75.96 22.43 56.56 76.07 19.77 56.42 77.65 20.55 56.80 78.52 20.34 55.96 76.34 20.76 54.51 76.49 3 0 -4.85-999 ?-999 ?-999 ? O2 EDO A 116s mMETB 1 -9.90 86.75 123.95 -10.37 85.88 123.76 -7.76 88.13 123.67 -7.53 88.87 122.72 -9.19 88.05 124.23 -9.17 88.35 125.74 2 0 41.52-999 ?-999 ?-999 ? O1 EDO B 116 mGLN.B 2 -6.82 87.40 124.30 -7.16 86.96 125.13 -5.37 86.07 122.82 -5.16 84.92 123.22 -5.43 87.26 123.82 -4.47 87.06 125.01 2 0 39.67-999 ?-999 ?-999 ? O1 EDO B 116 mMETB 3 -5.54 86.40 121.53 -5.54 87.39 121.40 -4.65 84.33 120.25 -3.58 84.54 119.65 -5.72 85.43 120.40 -5.78 86.17 119.06 2 0 37.10-999 ?-999 ?-999 ? O1 EDO B 116 mASN.B 4 -4.99 83.14 120.75 -5.93 83.07 121.07 -4.00 81.13 119.54 -5.04 80.73 118.98 -4.03 82.06 120.80 -4.17 81.27 122.14 2 0 33.64-999 ?-999 ?-999 ? O1 EDO B 116 mASN.B 5 -2.77 80.86 119.08 -2.07 81.55 119.29 -2.99 78.61 119.33 -2.80 78.80 120.54 -2.50 79.64 118.33 -0.99 79.46 118.00 2 0 30.43-999 ?-999 ?-999 ? O1 EDO B 116 mHIS.B 6 -3.64 77.56 118.89 -3.75 77.46 117.90 -3.06 75.63 120.33 -3.36 74.48 120.61 -4.15 76.64 119.91 -5.46 75.99 119.43 3 0 28.39-999 ?-999 ?-999 ? O1 EDO B 116 mILE^B 7 -1.79 76.06 120.43 -1.64 77.04 120.37 -0.33 74.96 122.08 0.11 75.91 122.69 -0.74 75.08 120.63 0.51 75.37 119.79 3 0 26.43-999 ?-999 ?-999 ? O1 EDO B 116 mARG^B 8 -0.47 73.76 122.62 -0.95 73.11 122.03 1.26 72.50 123.83 1.25 71.54 123.08 0.03 73.42 123.94 -1.10 72.68 124.69 2 0 26.12-999 ?-999 ?-999 ? O2 EDO B 116 mLEU^B 9 2.32 72.81 124.60 2.22 73.69 125.07 3.62 71.43 126.17 3.62 72.21 127.11 3.51 71.96 124.75 4.79 72.74 124.48 3 0 24.91-999 ?-999 ?-999 ? O2 EDO B 116 mARG^B 10 3.72 70.12 126.32 3.63 69.62 125.46 5.11 68.51 127.55 5.40 67.96 126.49 3.95 69.47 127.62 2.76 68.60 128.02 2 0 24.16-999 ?-999 ?-999 ? O2 EDO B 116 mLYS^B 11 5.73 68.28 128.70 5.46 68.86 129.46 5.96 65.93 128.75 4.99 65.76 129.49 6.73 67.26 128.80 7.53 67.41 130.10 2 0 23.33-999 ?-999 ?-999 ? O2 EDO B 116 mALA.B 12 6.36 65.04 127.84 7.08 65.36 127.23 6.31 62.86 128.92 7.50 62.66 129.04 5.79 63.69 127.75 6.20 63.05 126.44 2 0 19.86-999 ?-999 ?-999 ? O2 EDO B 116 mGLU.B 13 5.42 62.38 129.79 4.46 62.49 129.51 6.37 60.32 130.79 5.79 59.57 130.01 5.86 61.74 131.02 4.75 61.74 132.09 2 0 21.03-999 ?-999 ?-999 ? O2 EDO B 116 mGLY.B 14 7.46 59.96 131.46 7.88 60.68 132.01 8.85 58.40 130.17 9.29 59.37 129.57 7.98 58.61 131.38-999.99-999.99-999.99 1 0 20.05-999 ?-999 ?-999 ? O2 EDO B 116 mLYS.B 15 9.09 57.14 129.83 8.61 56.48 130.41 9.11 56.59 127.48 8.13 55.85 127.48 9.95 56.75 128.73 10.62 55.42 129.09 2 0 17.59-999 ?-999 ?-999 ? O2 EDO B 116 mTRP^B 16 9.47 57.31 126.42 10.28 57.87 126.58 9.64 56.65 124.07 10.85 56.90 124.03 8.75 57.27 125.15 8.27 58.68 124.76 3 0 14.54-999 ?-999 ?-999 ? O2 EDO B 116 mVAL^B 17 9.03 55.81 123.22 8.04 55.77 123.33 9.19 55.31 120.82 8.00 55.52 120.66 9.74 55.04 122.22 9.63 53.53 122.57 3 0 11.73-999 ?-999 ?-999 ? O2 EDO B 116 mILE^B 18 10.09 55.32 119.83 11.04 55.30 120.14 10.35 54.13 117.78 11.55 53.89 117.96 9.70 55.35 118.43 10.12 56.65 117.69 3 0 9.55-999 ?-999 ?-999 ? C1 EDO B 116 mARG^B 19 9.55 53.38 117.02 8.61 53.72 116.94 9.27 51.92 115.07 8.23 52.54 114.80 10.01 52.18 116.36 9.76 50.99 117.29 2 0 7.02-999 ?-999 ?-999 ? C1 EDO B 116 mTHR.B 20 9.82 50.99 114.28 10.73 50.70 114.56 8.70 49.05 113.54 8.76 48.70 114.71 9.14 50.45 113.13 10.08 50.40 111.90 2 0 4.50-999 ?-999 ?-999 ? C1 EDO B 116 mASP.B 21 8.27 48.25 112.57 8.20 48.67 111.67 9.15 45.95 112.94 8.99 44.75 113.15 7.93 46.87 112.84 6.95 46.39 111.77 2 0 4.11-999 ?-999 ?-999 ? C2 EDO B 116 mSER.B 22 10.37 46.49 112.81 10.38 47.48 112.68 12.80 46.27 113.53 13.84 45.61 113.57 11.57 45.66 112.86 11.91 45.21 111.44 2 0 7.87-999 ?-999 ?-999 ? C2 EDO B 116 mALA.B 23 12.71 47.49 114.04 11.80 47.89 113.96 13.36 49.24 115.64 12.27 49.81 115.47 13.85 48.18 114.67 14.70 48.85 113.60 2 0 9.51-999 ?-999 ?-999 ? C2 EDO B 116 mVAL^B 24 14.18 49.53 116.65 14.99 48.95 116.71 14.70 51.83 117.16 15.93 51.77 117.12 13.88 50.61 117.59 14.22 50.21 119.05 3 0 10.42-999 ?-999 ?-999 ? C2 EDO B 116 mLEU^B 25 14.04 52.94 116.86 13.05 52.90 116.99 15.03 55.15 117.44 15.92 56.00 117.26 14.74 54.12 116.36 13.97 54.75 115.19 3 0 11.56-999 ?-999 ?-999 ? C1 EDO B 116 mGLY^B 26 14.32 55.08 118.57 13.67 54.33 118.61 13.81 55.78 120.95 12.69 55.27 120.97 14.51 56.06 119.63-999.99-999.99-999.99 1 0 13.66-999 ?-999 ?-999 ? C1 EDO B 116 mGLU^B 27 14.51 56.11 122.05 15.43 56.43 121.83 14.34 57.39 124.05 15.48 57.83 123.97 14.02 56.04 123.42 14.80 55.01 124.27 2 0 15.51-999 ?-999 ?-999 ? C2 EDO B 116 mTHR^B 28 13.40 58.01 124.73 12.50 57.56 124.72 12.89 59.47 126.70 11.75 59.00 126.81 13.69 59.27 125.41 13.42 60.47 124.50 2 0 18.19-999 ?-999 ?-999 ? O2 EDO B 116 mLEU.B 29 13.51 60.16 127.65 14.47 60.34 127.46 12.45 62.09 128.74 11.90 62.66 129.67 12.83 60.63 128.86 13.71 60.45 130.10 3 0 20.78-999 ?-999 ?-999 ? O2 EDO B 116 mASN.B 30 12.72 62.69 127.58 13.10 62.09 126.88 11.69 64.42 126.10 11.96 65.39 125.43 12.46 64.11 127.37 13.79 64.83 127.34 2 0 21.77-999 ?-999 ?-999 ? O2 EDO B 116 mALA.B 31 10.72 63.57 125.78 10.66 62.76 126.35 8.98 65.04 125.01 8.71 65.32 126.19 9.83 63.84 124.67 8.95 62.63 124.39 2 0 18.99-999 ?-999 ?-999 ? O2 EDO B 116 mILE^B 32 8.56 65.77 123.99 8.94 65.48 123.11 6.35 66.58 123.40 6.37 66.14 122.25 7.64 66.89 124.14 8.26 68.17 123.63 3 0 20.58-999 ?-999 ?-999 ? O2 EDO B 116 mGLU^B 33 5.22 66.78 124.08 5.35 67.12 125.01 3.35 67.84 123.00 3.20 68.77 123.79 3.92 66.52 123.48 2.98 65.89 124.50 2 0 19.48-999 ?-999 ?-999 ? O2 EDO B 116 mLEU^B 34 3.01 67.89 121.71 3.18 67.04 121.21 0.99 68.82 120.67 0.71 67.91 119.91 2.45 69.08 121.08 3.31 69.47 119.90 3 0 20.78-999 ?-999 ?-999 ? O1 EDO B 116 mTHR^B 35 0.06 69.60 121.21 0.40 70.26 121.88 -1.78 70.76 120.24 -1.63 71.81 120.87 -1.34 69.45 120.83 -2.23 69.04 122.00 2 0 21.53-999 ?-999 ?-999 ? O1 EDO B 116 mGLU^B 36 -2.30 70.70 119.01 -2.29 69.77 118.62 -4.34 71.71 118.22 -4.84 70.92 117.43 -2.84 71.87 118.30 -2.29 72.01 116.87 2 0 23.20-999 ?-999 ?-999 ? O1 EDO B 116 mGLY.B 37 -5.05 72.43 119.07 -4.52 73.04 119.66 -6.86 70.93 119.56 -6.16 70.33 120.37 -6.49 72.31 119.12-999.99-999.99-999.99 1 0 25.07-999 ?-999 ?-999 ? O1 EDO B 116 mSER.B 38 -7.94 70.40 119.01 -8.37 70.96 118.30 -7.93 67.97 118.54 -8.48 66.87 118.54 -8.44 69.10 119.44 -9.97 69.13 119.55 2 0 23.39-999 ?-999 ?-999 ? O1 EDO B 116 mARG.B 39 -6.87 68.24 117.79 -6.62 69.21 117.76 -5.52 66.25 118.08 -5.31 66.58 119.26 -6.16 67.19 117.09 -5.04 67.78 116.23 2 0 19.99-999 ?-999 ?-999 ? O1 EDO B 116 mASP.B 40 -5.20 65.06 117.58 -5.56 64.89 116.66 -3.01 64.71 118.55 -2.41 65.27 117.63 -4.38 64.12 118.32 -4.22 62.81 117.54 2 0 17.03-999 ?-999 ?-999 ? O1 EDO B 116 mPRO.B 41 -2.49 64.57 119.79 -3.08 64.09 120.44 -0.09 64.45 119.26 -0.26 63.32 118.85 -1.17 65.11 120.12 -0.98 64.76 121.61 3 0 17.38-999 ?-999 ?-999 ? O2 EDO B 116 mVAL^B 42 0.99 65.18 118.98 0.95 66.10 119.35 3.35 64.69 119.12 3.60 65.68 119.79 2.12 64.67 118.20 2.31 65.52 116.92 3 0 15.58-999 ?-999 ?-999 ? O1 EDO B 116 mILE^B 43 4.09 63.58 119.19 3.79 62.85 118.57 6.55 63.85 119.40 6.87 63.33 118.35 5.25 63.47 120.10 5.41 62.04 120.66 3 0 15.38-999 ?-999 ?-999 ? O2 EDO B 116 mTYR^B 44 7.31 64.76 120.00 6.94 65.09 120.87 9.73 64.68 120.25 9.79 64.87 121.48 8.57 65.22 119.43 8.62 66.76 119.35 3 0 17.28-999 ?-999 ?-999 ? C1 EDO B 116 mPHE.B 45 10.64 63.98 119.56 10.46 63.93 118.58 13.03 64.17 120.01 13.31 64.61 118.90 11.79 63.34 120.18 12.06 62.01 119.52 3 0 17.06-999 ?-999 ?-999 ? C1 EDO B 116 mPRO~B 46 13.80 64.37 121.08 13.46 64.02 121.96 16.04 64.28 120.00 16.15 63.07 120.13 15.08 65.07 120.89 15.64 65.22 122.30 3 0 20.23-999 ?-999 ?-999 ? C1 EDO B 116 mARG~B 47 16.71 64.99 119.10 16.61 65.98 119.20 18.62 63.48 118.62 18.93 62.45 118.04 17.53 64.37 118.06 18.14 65.45 117.17 2 0 20.10-999 ?-999 ?-999 ? C1 EDO B 116 mGLU~B 48 19.22 63.88 119.73 18.85 64.74 120.09 19.86 61.73 120.83 20.70 60.87 121.12 20.31 63.11 120.34 20.95 63.90 121.51 2 0 21.91-999 ?-999 ?-999 ? C1 EDO B 116 mASP~B 49 18.55 61.53 120.95 17.99 62.31 120.69 17.44 59.41 120.28 16.90 58.33 120.54 18.00 60.27 121.42 16.89 60.54 122.43 2 0 19.11-999 ?-999 ?-999 ? C1 EDO B 116 mVAL~B 50 17.58 59.87 119.04 18.01 60.77 118.99 18.34 58.61 117.08 19.34 59.31 117.02 17.13 59.11 117.86 16.30 60.00 116.96 3 0 16.36-999 ?-999 ?-999 ? C1 EDO B 116 mALA~B 51 18.26 57.42 116.50 17.37 56.97 116.61 19.49 57.41 114.37 19.17 56.76 113.37 19.41 56.83 115.78 19.29 55.33 115.72 2 0 16.56-999 ?-999 ?-999 ? C1 EDO B 116 mMETB 52 19.95 58.65 114.32 20.28 59.00 115.20 20.81 58.82 111.98 20.65 59.19 110.82 19.95 59.43 113.10 20.35 60.88 113.40 2 0 17.92-999 ?-999 ?-999 ? C1 EDO B 116 mVAL~B 53 21.69 57.89 112.31 21.76 57.68 113.29 21.59 56.58 110.25 22.04 56.42 109.12 22.48 57.23 111.30 23.39 56.15 111.88 3 0 19.18-999 ?-999 ?-999 ? C1 EDO B 116 mMETB 54 20.36 56.22 110.62 20.14 56.42 111.57 18.57 56.59 108.85 17.67 56.17 108.10 19.41 55.59 109.68 18.42 54.66 110.43 2 0 15.91-999 ?-999 ?-999 ? C1 EDO B 116 mPHE^B 55 18.86 57.89 108.97 19.70 58.08 109.48 18.68 59.68 107.27 19.85 60.00 107.38 17.99 58.92 108.39 17.58 59.90 109.47 3 0 16.44-999 ?-999 ?-999 ? C1 EDO B 116 mASP^B 56 17.96 59.98 106.19 17.03 59.60 106.22 17.59 62.00 104.92 16.37 61.84 104.74 18.47 60.77 105.09 18.45 59.95 103.80 2 0 18.88-999 ?-999 ?-999 ? C1 EDO B 116 mLYS^B 57 18.18 63.20 104.98 19.16 63.17 105.15 16.79 64.42 103.42 17.42 64.03 102.46 17.41 64.44 104.81 18.27 65.71 105.04 2 0 20.62-999 ?-999 ?-999 ? C1 EDO B 116 mSER^B 58 15.53 64.81 103.33 15.15 65.15 104.19 14.66 66.14 101.45 14.90 67.16 102.11 14.79 64.76 102.09 13.41 64.17 102.39 2 0 20.50-999 ?-999 ?-999 ? O1 EDO B 116 mGLU^B 59 14.29 66.18 100.17 14.20 65.28 99.75 12.75 68.11 99.96 12.64 69.33 99.92 14.04 67.44 99.46 13.86 67.21 97.96 2 0 19.63-999 ?-999 ?-999 ? O1 EDO A 116 mLYS^B 60 11.79 67.30 100.40 12.05 66.34 100.43 10.56 68.78 101.97 11.34 68.59 102.90 10.46 67.79 100.81 9.55 66.60 101.18 2 0 21.54-999 ?-999 ?-999 ? O1 EDO B 116 mVAL^B 61 9.77 69.85 101.88 9.36 69.96 100.97 8.07 71.13 103.00 7.40 71.06 101.97 9.55 70.76 102.99 10.39 72.05 102.89 3 0 22.81-999 ?-999 ?-999 ? O1 EDO B 116 mTHR^B 62 7.55 71.47 104.16 8.15 71.33 104.95 6.24 73.21 105.18 7.07 73.27 106.10 6.19 72.02 104.25 5.18 71.02 104.80 2 0 22.87-999 ?-999 ?-999 ? O1 EDO B 116 mALA^B 63 5.34 74.15 104.92 4.76 73.96 104.12 4.01 75.20 106.65 2.93 74.85 106.21 5.21 75.35 105.74 5.08 76.61 104.90 2 0 25.56-999 ?-999 ?-999 ? O1 EDO B 116 mCYH^B 64 4.23 75.41 107.92 5.19 75.50 108.18 3.14 76.96 109.33 4.19 77.48 109.71 3.14 75.51 108.86 3.39 74.58 110.01 2 0 25.12-999 ?-999 ?-999 ? O1 EDO B 116 mPRO.B 65 1.97 77.63 109.29 1.16 77.12 109.01 2.32 79.29 111.13 2.85 80.35 111.47 1.98 79.05 109.66 0.55 79.51 109.36 3 0 28.60-999 ?-999 ?-999 ? O1 EDO B 116 mLEU.B 66 2.00 78.33 111.99 1.61 77.51 111.58 3.63 78.11 113.80 4.26 78.76 114.62 2.24 78.52 113.39 1.21 77.76 114.21 3 0 28.04-999 ?-999 ?-999 ? O1 EDO B 116 mLYS.B 67 4.13 77.02 113.23 3.56 76.68 112.47 6.63 76.78 112.85 7.74 76.87 113.38 5.39 76.40 113.68 5.25 74.87 113.72 2 0 25.97-999 ?-999 ?-999 ? O1 EDO B 116 mGLY^B 68 6.44 76.99 111.55 5.49 76.93 111.25 7.70 76.25 109.57 6.73 75.63 109.13 7.55 77.29 110.66-999.99-999.99-999.99 1 0 27.04-999 ?-999 ?-999 ? O1 EDO B 116 mGLU^B 69 8.95 76.06 109.13 9.64 76.62 109.58 9.61 73.74 108.59 10.54 73.60 109.38 9.23 75.12 108.05 10.37 75.63 107.15 2 0 25.47-999 ?-999 ?-999 ? O1 EDO B 116 mALA^B 70 8.88 72.73 108.13 8.12 73.00 107.54 10.15 70.76 107.46 9.86 70.77 106.26 9.18 71.36 108.49 7.88 70.53 108.58 2 0 21.78-999 ?-999 ?-999 ? O1 EDO B 116 mSER^B 71 11.31 70.30 107.94 11.48 70.54 108.89 11.88 68.04 107.30 11.54 67.60 108.39 12.24 69.51 107.13 13.68 69.66 107.62 2 0 21.34-999 ?-999 ?-999 ? O1 EDO B 116 mTYR^B 72 12.00 67.28 106.22 12.36 67.76 105.42 12.84 64.97 106.12 13.90 65.36 105.63 11.62 65.88 106.23 10.60 65.57 105.11 3 0 18.16-999 ?-999 ?-999 ? O1 EDO B 116 mTYR^B 73 12.65 63.74 106.61 11.75 63.59 107.01 13.10 61.37 106.18 11.98 61.01 106.59 13.68 62.73 106.57 14.31 62.60 107.93 3 0 16.58-999 ?-999 ?-999 ? C1 EDO B 116 mSER^B 74 13.88 60.63 105.39 14.71 61.09 105.07 14.32 58.33 105.97 15.46 58.62 106.31 13.53 59.26 105.05 13.85 58.99 103.56 2 0 14.68-999 ?-999 ?-999 ? C1 EDO B 116 mILE^B 75 13.70 57.23 106.39 12.78 57.11 106.01 14.61 55.00 106.56 13.74 54.49 105.90 14.31 56.28 107.31 13.34 55.93 108.45 3 0 12.48-999 ?-999 ?-999 ? C1 EDO B 116 mVAL^B 76 15.83 54.49 106.65 16.48 55.01 107.21 16.09 52.13 107.02 16.48 52.32 108.18 16.16 53.24 105.98 17.55 53.30 105.24 3 0 13.43-999 ?-999 ?-999 ? C1 EDO B 116 mGLY^B 77 15.59 50.97 106.60 15.27 50.99 105.65 15.62 48.49 106.65 15.90 48.52 105.46 15.51 49.78 107.45-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? C1 EDO B 116 mALA.B 78 15.39 47.37 107.32 15.14 47.52 108.28 14.61 45.91 105.44 15.02 45.30 104.47 15.48 46.04 106.69 15.10 44.97 107.68 2 0 12.18-999 ?-999 ?-999 ? O2 EDO C 116 mSER.B 79 13.42 46.50 105.48 13.26 47.02 106.32 12.64 47.42 103.27 12.01 47.31 102.23 12.44 46.40 104.38 11.03 46.67 104.93 2 0 9.69-999 ?-999 ?-999 ? O1 EDO C 116 mGLY^B 80 13.46 48.44 103.50 13.91 48.43 104.39 13.51 50.83 103.16 13.56 50.95 104.38 13.67 49.48 102.52-999.99-999.99-999.99 1 0 9.55-999 ?-999 ?-999 ? O1 EDO C 116 mTHR^B 81 13.30 51.83 102.32 13.24 51.55 101.36 11.76 53.50 103.15 10.82 53.13 102.46 13.18 53.20 102.75 13.49 54.17 101.57 2 0 12.11-999 ?-999 ?-999 ? O1 EDO C 116 mLEU^B 82 11.60 54.18 104.27 12.42 54.22 104.84 10.51 56.27 104.20 11.15 57.07 104.89 10.33 54.81 104.63 10.04 54.68 106.13 3 0 10.63-999 ?-999 ?-999 ? C1 EDO B 116 mLYS^B 83 9.96 56.60 103.04 9.41 55.88 102.62 9.45 58.99 103.22 8.27 58.87 103.53 10.17 57.89 102.43 9.72 57.83 100.96 2 0 13.57-999 ?-999 ?-999 ? O1 EDO B 116 mASP^B 84 10.18 60.04 103.57 11.15 59.95 103.33 8.77 60.86 105.45 7.75 61.51 105.69 9.63 61.22 104.24 8.78 62.05 103.26 2 0 14.37-999 ?-999 ?-999 ? O1 EDO B 116 mALA^B 85 9.21 59.86 106.22 10.10 59.50 105.94 8.67 60.12 108.65 7.97 59.88 109.63 8.47 59.33 107.35 8.83 57.92 107.56 2 0 10.96-999 ?-999 ?-999 ? O1 EDO B 116 mALA^B 86 9.64 61.03 108.68 10.18 61.10 107.84 10.07 63.29 109.50 10.51 63.61 108.38 9.85 61.85 109.89 11.02 61.37 110.66 2 0 13.05-999 ?-999 ?-999 ? O1 EDO B 116 mTRP^B 87 9.81 64.18 110.44 9.45 63.82 111.30 10.56 66.32 111.39 10.51 65.82 112.51 10.04 65.58 110.17 8.77 66.22 109.65 3 0 16.43-999 ?-999 ?-999 ? O1 EDO B 116 mSER^B 88 11.06 67.54 111.16 11.04 67.81 110.20 11.48 69.85 111.88 11.83 70.26 110.77 11.57 68.38 112.23 13.05 68.06 112.51 2 0 19.54-999 ?-999 ?-999 ? O1 EDO B 116 mTYR^B 89 11.04 70.63 112.86 10.70 70.14 113.66 12.42 72.49 113.29 12.61 72.57 114.51 11.07 72.07 112.76 9.91 72.69 113.54 3 0 22.80-999 ?-999 ?-999 ? O1 EDO B 116 mGLU.B 90 13.35 72.69 112.37 13.01 72.65 111.43 14.98 74.40 113.10 15.93 74.69 113.82 14.74 72.96 112.72 15.69 72.49 111.61 2 0 25.05-999 ?-999 ?-999 ? O1 EDO B 116 mSER.B 91 14.09 75.30 112.65 13.40 74.91 112.05 12.75 77.21 113.35 12.17 77.98 112.60 14.13 76.74 113.03 14.64 77.58 111.87 2 0 28.26-999 ?-999 ?-999 ? O1 EDO B 116 mPRO.B 92 12.22 76.78 114.48 12.84 76.31 115.11 10.48 78.48 114.95 11.34 79.25 115.37 10.81 77.02 114.73 10.53 76.24 116.02 3 0 27.59-999 ?-999 ?-999 ? O1 EDO B 116 mLYS.B 93 9.22 78.82 114.67 8.68 78.07 114.28 8.68 80.47 116.41 8.85 79.58 117.25 8.69 80.16 114.91 7.27 80.32 114.30 2 0 30.20-999 ?-999 ?-999 ? O1 EDO B 116 mGLU.B 94 8.48 81.74 116.74 8.28 82.34 115.97 7.55 81.49 119.00 6.40 81.33 118.62 8.56 82.21 118.11 8.34 83.72 118.15 2 0 32.67-999 ?-999 ?-999 ? O1 EDO B 116 mGLY.B 95 8.01 81.05 120.18 8.98 81.26 120.34 7.33 78.81 121.06 6.95 78.10 121.99 7.18 80.32 121.14-999.99-999.99-999.99 1 0 31.42-999 ?-999 ?-999 ? O1 EDO B 116 mLEU~B 96 7.88 78.31 119.97 8.19 79.01 119.31 9.50 76.41 119.75 9.82 75.34 119.25 8.03 76.88 119.75 7.38 76.52 118.42 3 0 27.87-999 ?-999 ?-999 ? O1 EDO B 116 mGLU~B 97 10.39 77.20 120.34 10.00 78.00 120.80 12.15 75.61 121.07 13.19 74.99 120.83 11.81 76.89 120.28 12.66 78.07 120.76 2 0 28.88-999 ?-999 ?-999 ? O1 EDO B 116 mALA~B 98 11.28 75.21 121.99 10.47 75.79 122.09 11.65 72.73 121.91 12.33 71.79 122.32 11.50 74.00 122.77 10.39 73.82 123.82 2 0 27.08-999 ?-999 ?-999 ? C1 EDO B 116 mILE~B 99 11.01 72.71 120.73 10.49 73.54 120.54 12.05 71.76 118.64 12.01 71.01 117.65 11.07 71.56 119.81 9.68 71.15 119.25 3 0 23.72-999 ?-999 ?-999 ? O1 EDO B 116 mALA~B 100 12.92 72.75 118.75 12.86 73.27 119.60 14.73 71.79 117.46 15.40 71.33 118.38 13.86 73.02 117.68 14.72 74.26 117.99 2 0 25.37-999 ?-999 ?-999 ? C1 EDO B 116 mGLY.B 101 14.69 71.25 116.25 14.04 71.70 115.63 14.98 68.74 116.31 15.54 67.71 115.95 15.52 70.10 115.88-999.99-999.99-999.99 1 0 23.11-999 ?-999 ?-999 ? C1 EDO B 116 mTYR.B 102 13.89 68.72 117.07 13.53 69.62 117.32 12.60 66.81 116.28 12.17 67.48 115.35 13.29 67.47 117.48 12.27 67.70 118.60 3 0 20.16-999 ?-999 ?-999 ? C1 EDO B 116 mLEU.B 103 12.49 65.48 116.34 12.87 65.08 117.17 10.50 64.16 115.74 10.33 63.74 116.88 11.87 64.68 115.30 12.76 63.48 114.96 3 0 16.62-999 ?-999 ?-999 ? C1 EDO B 116 mALA^B 104 9.53 64.20 114.81 9.79 64.70 113.99 8.06 62.59 113.81 8.79 62.67 112.83 8.21 63.58 114.96 7.12 64.62 114.89 2 0 14.20-999 ?-999 ?-999 ? O1 EDO B 116 mPHE^B 105 7.09 61.68 113.91 6.44 61.86 114.65 5.63 60.20 112.47 4.64 60.28 113.18 7.01 60.53 113.01 7.55 59.30 113.75 3 0 10.62-999 ?-999 ?-999 ? O1 EDO B 116 mALA.B 106 5.59 59.81 111.20 6.49 59.82 110.76 3.87 58.14 111.07 4.59 57.16 111.06 4.38 59.43 110.50 4.71 59.23 108.99 2 0 8.99-999 ?-999 ?-999 ? O1 EDO B 116 mPRO.B 107 2.63 58.13 111.60 2.17 59.02 111.59 1.73 55.76 111.17 1.59 54.62 111.60 2.04 56.88 112.15 0.74 57.35 112.81 3 0 6.51-999 ?-999 ?-999 ? O1 EDO B 116 mASP.B 108 1.63 56.06 109.88 1.80 57.02 109.67 2.39 53.93 108.82 2.11 52.84 108.34 1.32 55.02 108.90 1.03 55.59 107.47 2 0 5.73-999 ?-999 ?-999 ? O1 EDO B 116 mCYH.B 109 3.60 54.22 109.28 3.69 55.14 109.67 5.66 53.23 110.38 6.71 52.60 110.34 4.69 53.24 109.19 5.47 53.52 107.92 2 0 -3.86-999 ?-999 ?-999 ? O1 EDO B 116s mTHR.B 110 5.30 53.95 111.43 4.50 54.53 111.28 5.04 53.75 113.83 3.85 54.01 113.66 6.03 53.88 112.69 6.85 55.15 112.94 2 0 4.14-999 ?-999 ?-999 ? C1 EDO B 116 mLYS^B 111 5.53 53.30 114.97 6.46 52.95 114.92 5.49 54.12 117.25 6.68 53.92 117.46 4.73 53.35 116.19 4.36 51.98 116.74 2 0 4.65-999 ?-999 ?-999 ? O2 EDO B 116 mVAL^B 112 4.76 55.00 117.90 3.81 55.04 117.59 4.39 55.57 120.18 3.19 55.35 120.04 5.27 55.84 118.97 5.24 57.33 118.57 3 0 8.25-999 ?-999 ?-999 ? O2 EDO B 116 mGLY^B 113 4.98 55.56 121.36 5.96 55.76 121.35 5.02 55.23 123.85 6.27 55.14 123.84 4.21 55.27 122.57-999.99-999.99-999.99 1 0 10.26-999 ?-999 ?-999 ? O2 EDO B 116 mGLN^B 114 4.32 55.29 124.97 3.32 55.36 124.86 5.32 53.84 126.60 4.53 52.94 126.34 4.98 55.26 126.25 4.09 55.86 127.33 2 0 13.51-999 ?-999 ?-999 ? O2 EDO B 116 mTYR.B 115 6.49 53.63 127.20 7.03 54.46 127.35 6.24 51.86 128.87 5.94 52.74 129.70 6.93 52.28 127.59 8.47 52.24 127.79 3 0 14.17-999 ?-999 ?-999 ? O2 EDO B 116 mHIS.C 6 14.61 10.35 98.99 13.95 10.17 99.72 15.86 12.13 97.69 16.99 12.63 97.81 15.61 10.61 97.91 15.14 9.95 96.61 3 0 31.38-999 ?-999 ?-999 ? O2 EDO C 116 mILE^C 7 14.79 12.84 97.34 14.02 12.24 97.12 14.33 14.84 98.64 13.28 14.48 99.13 14.72 14.31 97.28 13.58 14.76 96.29 3 0 27.60-999 ?-999 ?-999 ? O2 EDO C 116 mARG^C 8 15.15 15.70 99.25 16.00 15.86 98.76 14.41 17.83 100.27 15.08 18.53 99.52 14.79 16.35 100.53 15.92 16.20 101.57 2 0 26.00-999 ?-999 ?-999 ? O2 EDO C 116 mLEU^C 9 13.30 18.27 100.86 12.80 17.54 101.33 12.90 20.27 102.23 12.31 19.73 103.14 12.85 19.67 100.83 11.40 19.77 100.38 3 0 22.78-999 ?-999 ?-999 ? O2 EDO C 116 mARG^C 10 13.61 21.40 102.40 14.10 21.69 101.58 13.34 23.58 103.45 13.54 24.09 102.36 13.66 22.12 103.67 15.05 22.12 104.28 2 0 21.32-999 ?-999 ?-999 ? O2 EDO C 116 mLYS^C 11 12.90 24.24 104.50 12.71 23.68 105.31 14.11 26.29 104.51 14.88 25.98 105.40 12.73 25.68 104.47 11.91 26.17 105.66 2 0 18.46-999 ?-999 ?-999 ? O2 EDO C 116 mALA.C 12 14.44 27.14 103.54 13.74 27.24 102.83 15.66 28.93 104.62 14.80 29.81 104.57 15.71 27.85 103.54 15.95 28.46 102.19 2 0 16.30-999 ?-999 ?-999 ? O2 EDO C 116 mGLU.C 13 16.55 28.87 105.59 17.28 28.19 105.48 16.91 31.19 106.43 17.91 31.40 105.76 16.42 29.78 106.70 17.08 29.21 107.97 2 0 16.74-999 ?-999 ?-999 ? O2 EDO C 116 mGLY.C 14 16.18 32.17 106.97 15.37 31.87 107.47 16.08 34.17 105.54 15.15 33.67 104.91 16.56 33.56 106.84-999.99-999.99-999.99 1 0 14.41-999 ?-999 ?-999 ? O2 EDO C 116 mLYS.C 15 16.72 35.28 105.15 17.45 35.56 105.77 17.26 35.52 102.82 18.48 35.51 102.98 16.35 36.00 103.93 16.49 37.52 104.13 2 0 10.71-999 ?-999 ?-999 ? O2 EDO C 116 mTRP^C 16 16.65 35.09 101.72 15.65 35.11 101.77 17.13 35.56 99.36 15.99 36.03 99.15 17.39 34.63 100.54 17.04 33.17 100.20 3 0 9.71-999 ?-999 ?-999 ? O2 EDO C 116 mVAL^C 17 18.19 35.82 98.61 19.01 35.30 98.85 18.60 36.14 96.21 19.48 35.28 96.18 18.16 36.78 97.52 19.07 37.98 97.86 3 0 7.33-999 ?-999 ?-999 ? O2 EDO C 116 mILE^C 18 17.96 36.58 95.13 17.16 37.15 95.33 18.66 37.54 93.04 17.81 38.48 93.06 18.39 36.23 93.78 17.32 35.40 93.01 3 0 7.80-999 ?-999 ?-999 ? O2 EDO C 116 mARG^C 19 19.82 37.62 92.40 20.38 36.80 92.46 21.10 38.53 90.48 21.56 37.40 90.30 20.21 38.83 91.68 20.97 39.77 92.62 2 0 8.50-999 ?-999 ?-999 ? O2 EDO C 116 mTHR.C 20 21.31 39.56 89.66 20.74 40.35 89.86 23.39 40.47 89.05 23.39 40.90 90.20 22.28 39.54 88.58 21.70 40.08 87.25 2 0 11.30-999 ?-999 ?-999 ? C2 EDO C 116 mASP.C 21 24.32 40.80 88.17 24.22 40.36 87.28 24.91 43.18 88.56 25.69 44.08 88.96 25.39 41.74 88.51 26.59 41.64 87.55 2 0 13.63-999 ?-999 ?-999 ? C2 EDO C 116 mSER.C 22 23.66 43.41 88.15 23.13 42.59 87.93 21.72 45.05 88.54 21.27 46.20 88.47 23.15 44.79 88.04 23.23 45.28 86.59 2 0 11.76-999 ?-999 ?-999 ? O2 EDO E 117 mALA.C 23 21.00 44.03 89.02 21.47 43.14 88.97 19.33 43.10 90.55 19.92 42.02 90.49 19.65 44.21 89.55 18.60 44.22 88.43 2 0 8.26-999 ?-999 ?-999 ? C2 EDO C 116 mVAL^C 24 18.41 43.39 91.46 18.08 44.33 91.43 16.57 41.90 91.92 15.61 42.68 91.80 17.92 42.41 92.41 17.71 43.02 93.81 3 0 5.19-999 ?-999 ?-999 ? C2 EDO C 116 mLEU^C 25 16.48 40.59 91.66 17.31 40.08 91.89 14.32 39.39 92.11 13.15 39.15 91.80 15.26 39.99 91.09 15.60 38.91 90.07 3 0 4.79-999 ?-999 ?-999 ? C2 EDO C 116 mGLY^C 26 14.82 39.11 93.32 15.78 39.35 93.44 14.59 38.46 95.74 15.81 38.27 95.85 13.97 38.51 94.35-999.99-999.99-999.99 1 0 -3.57-999 ?-999 ?-999 ? O2 EDO C 116s mGLU^C 27 13.73 38.67 96.76 12.82 38.94 96.44 12.91 37.71 98.75 11.73 38.00 98.47 14.03 38.53 98.18 13.98 39.87 98.92 2 0 -4.31-999 ?-999 ?-999 ? O2 EDO C 116s mTHR^C 28 13.23 36.71 99.58 14.20 36.57 99.72 12.58 35.38 101.56 13.76 35.11 101.80 12.18 35.92 100.21 11.78 34.72 99.33 2 0 7.62-999 ?-999 ?-999 ? O2 EDO C 116 mLEU.C 29 11.59 35.23 102.43 10.72 35.62 102.13 11.23 33.14 103.65 11.27 32.42 104.64 11.76 34.57 103.72 10.99 35.32 104.80 3 0 11.05-999 ?-999 ?-999 ? O2 EDO C 116 mASN.C 30 10.77 32.74 102.48 10.88 33.40 101.74 10.70 30.64 101.15 9.96 29.91 100.48 10.14 31.42 102.32 8.63 31.56 102.19 2 0 12.80-999 ?-999 ?-999 ? O2 EDO C 116 mALA.C 31 12.00 30.75 100.95 12.46 31.44 101.52 12.69 28.50 100.42 12.69 28.21 101.60 12.70 29.94 99.96 14.14 30.43 99.79 2 0 12.69-999 ?-999 ?-999 ? O2 EDO C 116 mILE^C 32 12.65 27.58 99.46 12.58 27.96 98.54 13.96 25.59 99.18 14.28 25.86 98.04 12.70 26.15 99.78 11.48 25.38 99.26 3 0 16.24-999 ?-999 ?-999 ? O2 EDO C 116 mGLU^C 33 14.69 24.84 99.98 14.30 24.74 100.90 15.64 22.76 99.13 15.06 22.00 99.90 15.93 24.21 99.56 16.96 24.24 100.69 2 0 18.26-999 ?-999 ?-999 ? O2 EDO C 116 mLEU^C 34 16.01 22.41 97.90 16.44 23.15 97.38 17.16 20.41 97.18 18.02 20.92 96.45 15.82 21.07 97.37 15.08 21.15 96.05 3 0 20.98-999 ?-999 ?-999 ? O2 EDO C 116 mTHR^C 35 17.36 19.27 97.84 16.60 19.00 98.43 18.18 17.14 97.13 17.33 16.48 97.68 18.58 18.49 97.70 19.30 18.30 99.06 2 0 24.03-999 ?-999 ?-999 ? O2 EDO C 116 mGLU^C 36 18.78 16.75 96.01 19.43 17.42 95.65 19.78 14.61 95.42 20.81 14.96 94.81 18.52 15.46 95.37 18.03 15.74 93.95 2 0 26.87-999 ?-999 ?-999 ? O2 EDO C 116 mGLY.C 37 19.71 13.50 96.15 18.80 13.33 96.55 21.95 13.42 97.02 21.67 14.11 98.00 20.86 12.61 96.34-999.99-999.99-999.99 1 0 30.19-999 ?-999 ?-999 ? O2 EDO C 116 mSER.C 38 23.17 13.36 96.49 23.24 12.72 95.72 24.63 15.37 96.11 25.73 15.96 96.21 24.29 14.16 97.02 25.53 13.29 97.21 2 0 29.82-999 ?-999 ?-999 ? O2 EDO C 116 mARG.C 39 23.70 15.73 95.23 22.88 15.15 95.23 23.81 18.14 95.17 23.27 18.14 96.29 23.87 16.88 94.35 22.78 16.92 93.29 2 0 27.14-999 ?-999 ?-999 ? O2 EDO C 116 mASP.C 40 24.35 19.23 94.62 24.80 19.06 93.74 22.81 20.89 95.48 21.97 20.58 94.62 24.28 20.53 95.26 24.96 21.60 94.41 2 0 23.98-999 ?-999 ?-999 ? O2 EDO C 116 mPRO.C 41 22.50 21.52 96.62 23.23 21.64 97.29 20.77 23.09 95.81 21.64 23.83 95.39 21.13 21.99 96.80 21.13 22.50 98.24 3 0 21.38-999 ?-999 ?-999 ? O2 EDO C 116 mVAL^C 42 19.49 23.16 95.44 18.92 22.44 95.83 17.92 24.98 95.35 17.08 24.37 96.03 18.95 24.19 94.55 18.27 23.53 93.32 3 0 18.55-999 ?-999 ?-999 ? O2 EDO C 116 mILE^C 43 17.97 26.31 95.27 18.69 26.67 94.68 15.82 27.51 95.15 15.99 28.02 94.05 17.02 27.16 96.01 17.68 28.47 96.50 3 0 15.15-999 ?-999 ?-999 ? O2 EDO C 116 mTYR^C 44 14.62 27.28 95.67 14.64 26.86 96.57 12.73 28.84 95.60 12.48 28.82 96.79 13.39 27.64 94.94 12.45 26.42 94.84 3 0 14.18-999 ?-999 ?-999 ? O2 EDO C 116 mPHE.C 45 12.47 29.87 94.81 12.73 29.73 93.85 10.38 31.16 94.95 10.00 30.84 93.84 11.86 31.11 95.28 12.52 32.28 94.58 3 0 10.68-999 ?-999 ?-999 ? C1 EDO E 116 mPRO~C 46 9.53 31.55 95.90 9.93 31.68 96.81 7.91 32.85 94.54 8.53 33.90 94.64 8.12 31.73 95.55 7.44 32.02 96.89 3 0 9.67-999 ?-999 ?-999 ? C1 EDO E 116 mARG~C 47 7.01 32.61 93.60 6.48 31.76 93.72 6.46 34.91 92.90 6.98 35.88 92.34 6.82 33.51 92.48 5.76 32.97 91.53 2 0 8.02-999 ?-999 ?-999 ? O2 EDO E 116 mGLU~C 48 5.61 35.01 93.91 5.32 34.13 94.27 6.27 37.19 94.96 6.09 38.41 95.16 5.14 36.31 94.42 4.13 36.08 95.53 2 0 -5.32-999 ?-999 ?-999 ? O2 EDO E 116s mASP~C 49 7.42 36.58 95.21 7.41 35.60 95.02 9.66 37.58 94.64 10.73 38.12 94.96 8.60 37.29 95.70 9.24 36.47 96.82 2 0 4.36-999 ?-999 ?-999 ? C1 EDO E 116 mVAL~C 50 9.38 37.21 93.40 8.49 36.76 93.31 9.69 38.53 91.36 8.48 38.59 91.18 10.28 37.45 92.28 10.52 36.14 91.55 3 0 4.36-999 ?-999 ?-999 ? C1 EDO E 116 mALA~C 51 10.54 39.41 90.81 11.49 39.25 91.06 9.79 39.96 88.50 10.51 40.19 87.54 10.08 40.51 89.92 11.10 41.61 89.89 2 0 3.89-999 ?-999 ?-999 ? O1 EDO E 116 mMETC 52 8.68 39.25 88.40 8.12 39.24 89.23 8.06 39.44 86.01 8.06 38.99 84.89 8.32 38.54 87.20 7.11 37.64 87.45 2 0 7.17-999 ?-999 ?-999 ? O1 EDO E 116 mVAL~C 53 7.87 40.74 86.24 7.83 41.00 87.21 8.94 41.53 84.18 8.78 41.81 82.99 7.72 41.65 85.12 7.48 43.10 85.58 3 0 8.22-999 ?-999 ?-999 ? O1 EDO E 116 mMETC 54 10.11 41.14 84.71 10.06 40.92 85.68 11.53 39.71 83.18 12.56 39.50 82.52 11.35 41.04 83.92 12.60 41.27 84.79 2 0 9.62-999 ?-999 ?-999 ? O1 EDO E 116 mPHE^C 55 10.52 38.82 83.27 9.69 39.20 83.68 9.73 37.13 81.65 8.61 37.58 81.61 10.64 37.43 82.82 10.27 36.48 83.96 3 0 11.59-999 ?-999 ?-999 ? O1 EDO E 116 mASP^C 56 10.24 36.38 80.67 11.20 36.15 80.82 9.48 34.43 79.43 10.58 33.83 79.42 9.46 35.95 79.50 10.08 36.47 78.22 2 0 15.14-999 ?-999 ?-999 ? O1 EDO E 116 mLYS^C 57 8.30 33.81 79.41 7.52 34.43 79.46 8.82 31.92 78.00 8.61 32.55 76.97 8.19 32.34 79.32 6.72 31.84 79.43 2 0 17.03-999 ?-999 ?-999 ? C1 EDO E 116 mSER^C 58 9.64 30.88 78.07 9.68 30.47 78.99 9.72 29.15 76.29 8.90 28.48 76.93 10.39 30.37 76.93 11.80 29.97 77.40 2 0 20.16-999 ?-999 ?-999 ? C1 EDO E 116 mGLU^C 59 10.11 28.85 75.06 10.71 29.54 74.64 10.29 26.35 75.04 9.68 25.27 75.00 9.68 27.62 74.39 10.01 27.66 72.88 2 0 23.75-999 ?-999 ?-999 ? C1 EDO E 116 mLYS^C 60 11.47 26.49 75.65 11.81 27.43 75.67 11.42 24.69 77.40 10.86 25.38 78.26 12.18 25.36 76.24 13.57 25.82 76.74 2 0 23.94-999 ?-999 ?-999 ? C1 EDO E 116 mVAL^C 61 11.39 23.36 77.40 11.69 22.95 76.54 11.93 21.43 78.74 12.60 21.04 77.80 10.95 22.57 78.56 9.52 21.97 78.42 3 0 24.21-999 ?-999 ?-999 ? C1 EDO E 116 mTHR^C 62 12.03 20.92 79.96 11.55 21.44 80.66 11.96 18.82 81.15 11.27 19.30 82.06 12.77 19.69 80.21 14.16 19.94 80.81 2 0 25.80-999 ?-999 ?-999 ? C1 EDO E 116 mALA^C 63 12.06 17.51 80.93 12.67 17.27 80.18 12.27 15.94 82.78 13.44 15.61 82.51 11.33 16.54 81.73 10.72 15.47 80.83 2 0 27.62-999 ?-999 ?-999 ? C1 EDO E 116 mCYH^C 64 11.74 15.87 83.99 10.88 16.36 84.10 11.36 14.09 85.52 10.21 14.43 85.76 12.38 15.13 85.05 12.77 16.07 86.17 2 0 27.77-999 ?-999 ?-999 ? C1 EDO E 116 mPRO.C 65 11.75 12.82 85.60 12.71 12.68 85.33 10.40 11.84 87.50 9.32 11.35 87.81 10.88 11.73 86.04 11.77 10.48 85.90 3 0 30.59-999 ?-999 ?-999 ? C1 EDO E 116 mLEU.C 66 11.20 12.46 88.36 12.06 12.77 87.96 10.01 13.91 89.97 8.98 13.87 90.63 10.84 12.65 89.77 12.11 12.77 90.63 3 0 28.94-999 ?-999 ?-999 ? C1 EDO E 116 mLYS.C 67 10.47 15.03 89.39 11.24 14.89 88.77 8.75 16.73 88.69 7.79 17.38 89.10 9.88 16.34 89.65 10.97 17.41 89.62 2 0 25.26-999 ?-999 ?-999 ? C1 EDO E 116 mGLY^C 68 8.87 16.34 87.42 9.69 15.79 87.23 8.49 17.59 85.32 9.70 17.52 85.04 7.89 16.70 86.40-999.99-999.99-999.99 1 0 25.65-999 ?-999 ?-999 ? C1 EDO E 116 mGLU^C 69 7.65 18.42 84.71 6.72 18.41 85.07 8.56 20.66 84.07 7.81 21.40 84.67 8.10 19.27 83.61 7.02 19.43 82.54 2 0 24.23-999 ?-999 ?-999 ? C1 EDO E 116 mALA^C 70 9.81 20.99 83.74 10.32 20.27 83.27 10.02 23.28 82.90 10.39 23.04 81.74 10.35 22.31 84.04 11.88 22.25 84.28 2 0 21.37-999 ?-999 ?-999 ? C1 EDO E 116 mSER^C 71 9.30 24.35 83.23 8.92 24.33 84.15 10.26 26.43 82.48 10.70 26.67 83.59 9.12 25.45 82.29 7.84 26.18 82.59 2 0 19.55-999 ?-999 ?-999 ? C1 EDO E 116 mTYR^C 72 10.72 27.03 81.39 10.23 26.80 80.55 11.44 29.37 81.18 10.42 29.62 80.52 11.86 27.95 81.45 12.94 27.51 80.46 3 0 18.42-999 ?-999 ?-999 ? C1 EDO E 116 mTYR^C 73 12.23 30.29 81.70 13.01 29.91 82.20 13.30 32.45 81.23 14.36 32.12 81.76 12.00 31.73 81.56 11.42 32.28 82.86 3 0 15.87-999 ?-999 ?-999 ? C1 EDO E 116 mSER^C 74 13.20 33.44 80.35 12.30 33.52 79.92 14.16 35.60 80.88 13.01 36.01 81.14 14.34 34.31 80.06 14.41 34.63 78.57 2 0 16.28-999 ?-999 ?-999 ? O1 EDO E 116 mILE^C 75 15.28 36.18 81.33 16.12 35.73 81.04 15.86 38.53 81.39 16.96 38.40 80.84 15.27 37.37 82.17 16.13 37.17 83.41 3 0 13.53-999 ?-999 ?-999 ? C2 EDO C 116 mVAL^C 76 15.16 39.67 81.34 14.30 39.66 81.84 16.26 41.84 81.57 15.73 42.07 82.64 15.64 40.81 80.60 14.46 41.46 79.81 3 0 11.15-999 ?-999 ?-999 ? O2 EDO E 117 mGLY^C 77 17.40 42.42 81.22 17.74 42.15 80.32 18.83 44.42 81.34 18.70 44.51 80.15 18.08 43.37 82.11-999.99-999.99-999.99 1 0 8.74-999 ?-999 ?-999 ? O2 EDO E 117 mALA.C 78 19.66 45.20 82.03 19.69 44.98 83.00 21.30 45.76 80.25 21.43 46.42 79.25 20.43 46.26 81.39 21.30 46.96 82.41 2 0 7.10-999 ?-999 ?-999 ? O2 EDO E 117 mSER.C 79 21.90 44.58 80.41 21.64 44.10 81.24 22.19 43.26 78.32 22.84 42.91 77.36 22.85 44.06 79.42 23.90 43.19 80.11 2 0 10.59-999 ?-999 ?-999 ? O2 EDO E 117 mGLY^C 80 20.91 42.96 78.46 20.48 43.31 79.29 19.49 41.02 78.14 19.26 41.05 79.33 20.21 42.17 77.46-999.99-999.99-999.99 1 0 11.41-999 ?-999 ?-999 ? O2 EDO E 117 mTHR^C 81 19.17 40.00 77.36 19.48 40.09 76.41 19.34 37.78 78.36 20.35 37.46 77.76 18.43 38.88 77.82 17.56 38.35 76.69 2 0 13.80-999 ?-999 ?-999 ? O2 EDO E 117 mLEU^C 82 18.99 37.22 79.51 18.27 37.72 80.00 18.63 34.89 79.57 17.56 34.69 80.13 19.60 36.00 80.00 19.85 36.06 81.50 3 0 16.37-999 ?-999 ?-999 ? O2 EDO E 117 mLYS^C 83 19.00 34.22 78.48 19.92 34.45 78.16 18.00 32.00 78.71 18.99 31.45 79.16 18.14 33.24 77.83 18.74 32.93 76.46 2 0 19.17-999 ?-999 ?-999 ? O2 EDO E 117 mASP^C 84 16.76 31.60 78.96 16.06 32.21 78.60 17.22 30.31 81.05 17.65 29.24 81.45 16.48 30.39 79.71 16.83 29.16 78.86 2 0 19.41-999 ?-999 ?-999 ? C1 EDO E 116 mALA^C 85 17.36 31.44 81.74 16.87 32.22 81.34 17.40 31.07 84.22 18.03 30.89 85.26 18.15 31.50 82.97 18.74 32.92 83.15 2 0 16.79-999 ?-999 ?-999 ? C2 EDO C 116 mALA^C 86 16.08 30.90 84.14 15.69 31.10 83.24 14.31 29.39 84.87 13.95 29.29 83.70 15.30 30.46 85.29 14.57 31.62 85.92 2 0 15.23-999 ?-999 ?-999 ? C1 EDO E 116 mTRP^C 87 13.87 28.59 85.83 14.26 28.76 86.74 11.98 27.30 86.72 12.29 27.67 87.85 12.90 27.55 85.55 13.60 26.26 85.14 3 0 16.52-999 ?-999 ?-999 ? C1 EDO E 116 mSER^C 88 10.85 26.64 86.44 10.77 26.34 85.49 9.09 25.08 87.10 8.75 24.81 85.93 9.84 26.36 87.44 8.86 27.54 87.51 2 0 16.22-999 ?-999 ?-999 ? C1 EDO E 116 mTYR^C 89 8.84 24.28 88.13 9.30 24.55 88.98 6.59 23.61 88.38 6.22 23.72 89.54 7.98 23.12 88.03 8.50 22.02 88.94 3 0 19.03-999 ?-999 ?-999 ? C1 EDO E 116 mGLU.C 90 5.83 23.95 87.34 6.23 23.73 86.45 3.44 23.60 87.87 2.45 24.00 88.46 4.54 24.60 87.52 4.19 25.43 86.29 2 0 18.01-999 ?-999 ?-999 ? O2 EDO E 116 mSER.C 91 3.64 22.33 87.53 4.47 22.18 86.99 3.53 20.05 88.39 3.65 19.07 87.69 2.72 21.24 87.92 1.84 20.87 86.75 2 0 21.31-999 ?-999 ?-999 ? O2 EDO E 116 mPRO.C 92 4.07 20.13 89.60 3.76 20.90 90.16 4.42 17.79 90.31 3.24 17.71 90.64 5.04 19.14 90.01 5.64 19.73 91.30 3 0 22.62-999 ?-999 ?-999 ? O2 EDO E 116 mLYS.C 93 5.23 16.75 90.17 6.15 16.99 89.87 4.53 15.20 91.93 4.90 16.05 92.74 4.80 15.38 90.44 5.81 14.36 89.91 2 0 26.30-999 ?-999 ?-999 ? O2 EDO E 116 mGLU.C 94 3.87 14.10 92.29 3.73 13.44 91.55 4.55 13.94 94.67 5.59 13.33 94.46 3.41 13.92 93.65 2.56 12.66 93.79 2 0 27.66-999 ?-999 ?-999 ? O2 EDO E 116 mGLY.C 95 4.35 14.68 95.75 3.46 15.13 95.78 6.08 16.11 96.75 6.66 16.53 97.74 5.33 14.81 96.81-999.99-999.99-999.99 1 0 26.81-999 ?-999 ?-999 ? C1 EDO E 116 mLEU~C 96 6.07 16.76 95.59 5.50 16.33 94.89 5.95 19.23 95.21 6.39 20.25 94.69 6.83 17.99 95.37 7.69 17.83 94.12 3 0 23.37-999 ?-999 ?-999 ? C1 EDO E 116 mGLU~C 97 4.71 19.16 95.67 4.49 18.32 96.17 4.17 21.56 96.14 3.70 22.64 95.77 3.77 20.25 95.44 2.35 19.84 95.86 2 0 21.41-999 ?-999 ?-999 ? O2 EDO E 116 mALA~C 98 5.04 21.45 97.15 5.34 20.51 97.33 6.24 23.64 97.04 6.24 24.82 97.36 5.50 22.61 97.91 6.39 22.17 99.08 2 0 19.30-999 ?-999 ?-999 ? O2 EDO E 116 mILE~C 99 6.87 23.19 95.95 6.80 22.20 95.82 6.81 24.45 93.76 7.36 25.00 92.82 7.58 24.11 95.04 8.99 23.60 94.74 3 0 17.20-999 ?-999 ?-999 ? C1 EDO E 116 mALA~C 100 5.52 24.16 93.74 5.19 23.74 94.58 4.78 25.92 92.21 4.41 26.79 93.01 4.69 24.43 92.57 3.23 24.05 92.84 2 0 17.11-999 ?-999 ?-999 ? O2 EDO E 116 mGLY.C 101 5.27 26.20 90.99 5.58 25.41 90.47 6.52 28.35 91.01 6.70 29.50 90.60 5.33 27.56 90.50-999.99-999.99-999.99 1 0 14.27-999 ?-999 ?-999 ? O2 EDO E 116 mTYR.C 102 7.32 27.77 91.89 7.07 26.84 92.16 9.53 28.54 91.31 9.58 27.66 90.43 8.48 28.48 92.41 9.08 27.75 93.63 3 0 12.84-999 ?-999 ?-999 ? C1 EDO E 116 mLEU^C 103 10.40 29.56 91.38 10.24 30.18 92.14 12.82 29.36 91.03 13.06 29.67 92.19 11.48 29.72 90.41 11.57 31.16 89.91 3 0 12.31-999 ?-999 ?-999 ? C1 EDO E 116 mALA^C 104 13.67 28.71 90.23 13.24 28.40 89.38 15.92 29.06 89.40 15.40 29.28 88.29 15.08 28.47 90.54 15.36 27.02 90.67 2 0 14.35-999 ?-999 ?-999 ? O2 EDO C 116 mPHE^C 105 17.23 29.26 89.64 17.57 28.83 90.48 19.40 29.45 88.32 20.11 28.87 89.13 18.05 30.04 88.72 18.30 31.42 89.32 3 0 14.42-999 ?-999 ?-999 ? O2 EDO C 116 mALA.C 106 19.77 29.66 87.06 19.09 30.15 86.51 22.19 30.03 87.18 22.14 31.25 87.12 21.07 29.19 86.54 21.12 29.27 85.00 2 0 17.35-999 ?-999 ?-999 ? O2 EDO C 116 mPRO.C 107 23.16 29.38 87.84 23.06 28.38 87.84 25.31 30.72 87.58 26.09 31.55 88.03 24.27 30.10 88.50 24.94 29.03 89.35 3 0 17.55-999 ?-999 ?-999 ? O2 EDO C 116 mASP.C 108 25.33 30.32 86.31 24.65 29.62 86.07 26.08 32.38 85.17 27.00 33.09 84.76 26.30 30.89 85.36 26.33 30.17 83.99 2 0 19.83-999 ?-999 ?-999 ? O2 EDO C 116 mCYH.C 109 24.87 32.88 85.43 24.20 32.22 85.78 23.72 34.96 86.28 23.24 36.07 86.07 24.61 34.30 85.22 23.98 34.49 83.84 2 0 16.94-999 ?-999 ?-999 ? C2 EDO C 116 mTHR.C 110 23.47 34.28 87.38 23.78 33.33 87.37 23.53 34.47 89.78 24.31 33.51 89.78 22.80 34.88 88.51 21.33 34.42 88.62 2 0 13.73-999 ?-999 ?-999 ? O2 EDO C 116 mLYS^C 111 23.28 35.20 90.85 22.73 36.02 90.68 22.61 34.68 93.12 21.73 35.53 93.18 23.78 34.83 92.15 24.81 35.85 92.68 2 0 13.09-999 ?-999 ?-999 ? O2 EDO C 116 mVAL^C 112 22.61 33.58 93.86 23.38 32.98 93.68 22.33 33.06 96.15 23.44 32.54 96.16 21.59 33.26 94.85 20.86 31.96 94.45 3 0 11.99-999 ?-999 ?-999 ? O2 EDO C 116 mGLY^C 113 21.75 33.52 97.25 20.85 33.93 97.11 21.65 33.96 99.71 20.69 34.74 99.55 22.43 33.39 98.54-999.99-999.99-999.99 1 0 12.84-999 ?-999 ?-999 ? O2 EDO C 116 mGLN^C 114 22.07 33.57 100.91 22.83 32.92 100.90 22.02 35.46 102.40 23.22 35.71 102.20 21.45 34.08 102.10 21.66 33.13 103.29 2 0 13.08-999 ?-999 ?-999 ? O2 EDO C 116 mTYR.C 115 21.14 36.36 102.86 20.21 35.99 102.96 22.22 37.76 104.53 21.77 37.09 105.44 21.50 37.73 103.19 20.24 38.62 103.25 3 0 12.02-999 ?-999 ?-999 ? O2 EDO C 116 mASN.D 5 53.92 54.46 115.30 54.92 54.48 115.33 51.85 55.70 114.61 51.37 56.60 115.32 52.42 54.43 115.26 51.84 54.22 116.67 2 0 45.68-999 ?-999 ?-999 ? O2 EDO C 116 mHIS.D 6 51.92 55.76 113.28 52.47 55.01 112.90 49.81 56.42 112.16 48.89 57.22 112.35 51.28 56.79 112.42 52.04 56.92 111.08 3 0 44.27-999 ?-999 ?-999 ? O2 EDO C 116 mILE^D 7 49.62 55.19 111.72 50.45 54.70 111.49 47.89 54.13 112.97 48.64 53.38 113.59 48.28 54.63 111.58 48.21 53.46 110.57 3 0 40.65-999 ?-999 ?-999 ? O2 EDO C 116 mARG^D 8 46.74 54.60 113.46 46.31 55.31 112.91 44.92 53.25 114.45 44.07 53.62 113.63 46.19 54.09 114.71 45.93 55.20 115.71 2 0 40.09-999 ?-999 ?-999 ? O2 EDO C 116 mLEU^D 9 44.84 52.10 115.12 45.65 51.90 115.66 42.99 51.16 116.44 43.64 50.82 117.42 43.65 51.23 115.07 44.00 49.79 114.67 3 0 37.39-999 ?-999 ?-999 ? O2 EDO C 116 mARG^D 10 41.70 51.48 116.50 41.33 51.81 115.63 39.68 50.51 117.46 39.19 50.43 116.34 40.91 51.35 117.72 40.40 52.69 118.22 2 0 36.59-999 ?-999 ?-999 ? C1 EDO B 116 mLYS^D 11 39.13 49.93 118.53 39.68 49.99 119.37 36.78 50.38 118.38 36.75 51.28 119.23 37.84 49.28 118.44 37.61 48.38 119.65 2 0 33.67-999 ?-999 ?-999 ? C1 EDO B 116 mALA.D 12 35.93 50.34 117.35 36.13 49.61 116.70 33.81 50.94 118.26 33.27 49.85 118.22 34.83 51.29 117.21 34.20 51.17 115.84 2 0 30.51-999 ?-999 ?-999 ? C1 EDO B 116 mGLU.D 13 33.51 51.85 119.18 33.92 52.75 119.04 31.16 51.54 119.91 30.73 52.40 119.14 32.64 51.49 120.31 32.92 52.36 121.54 2 0 29.06-999 ?-999 ?-999 ? C1 EDO B 116 mGLY.D 14 30.40 50.58 120.43 30.90 49.93 121.01 28.64 49.74 118.87 29.47 48.99 118.34 28.97 50.48 120.15-999.99-999.99-999.99 1 0 25.46-999 ?-999 ?-999 ? C2 EDO B 116 mLYS.D 15 27.42 49.92 118.41 26.87 50.56 118.96 27.14 50.19 116.02 26.70 51.33 116.02 26.92 49.26 117.20 25.43 48.90 117.34 2 0 22.72-999 ?-999 ?-999 ? C1 EDO B 116 mTRP^D 16 27.82 49.69 115.00 28.13 48.75 115.13 27.41 49.86 112.60 27.41 48.63 112.43 28.09 50.47 113.80 29.58 50.57 113.58 3 0 23.39-999 ?-999 ?-999 ? C1 EDO B 116 mVAL^D 17 26.84 50.73 111.77 27.02 51.69 112.00 26.58 50.88 109.30 27.14 51.96 109.24 26.03 50.34 110.62 24.60 50.86 110.78 3 0 21.34-999 ?-999 ?-999 ? C1 EDO B 116 mILE^D 18 26.44 50.09 108.25 26.11 49.17 108.49 25.47 50.28 106.07 24.88 49.20 106.09 26.74 50.50 106.88 27.92 49.68 106.29 3 0 19.70-999 ?-999 ?-999 ? O2 EDO C 116 mARG^D 19 25.04 51.31 105.35 25.61 52.12 105.43 23.89 52.06 103.28 24.77 52.91 103.13 23.82 51.21 104.53 22.62 51.71 105.32 2 0 16.81-999 ?-999 ?-999 ? O2 EDO C 116 mTHR.D 20 22.92 51.83 102.40 22.37 51.03 102.59 21.46 53.49 101.60 20.97 53.46 102.72 22.69 52.68 101.26 22.46 51.85 99.97 2 0 15.41-999 ?-999 ?-999 ? C2 EDO C 116 mASP.D 21 20.93 54.23 100.63 21.45 54.24 99.78 18.47 54.02 100.78 17.34 54.51 100.96 19.68 54.93 100.83 19.54 56.08 99.83 2 0 14.96-999 ?-999 ?-999 ? O1 EDO C 116 mSER.D 22 18.66 52.72 100.55 19.62 52.44 100.47 17.67 50.41 101.04 16.71 49.62 101.00 17.51 51.80 100.43 17.11 51.69 98.95 2 0 11.35-999 ?-999 ?-999 ? O1 EDO C 116 mALA.D 23 18.83 50.10 101.62 19.51 50.83 101.60 20.18 48.87 103.27 21.04 49.75 103.20 19.07 48.79 102.22 19.37 47.76 101.14 2 0 11.32-999 ?-999 ?-999 ? O2 EDO C 116 mVAL^D 24 20.13 47.97 104.26 19.33 47.37 104.22 22.07 46.79 104.93 21.65 45.65 104.78 21.14 47.90 105.32 20.53 47.63 106.71 3 0 14.01-999 ?-999 ?-999 ? O2 EDO C 116 mLEU^D 25 23.34 47.11 104.75 23.56 48.06 104.95 25.08 45.48 105.46 25.68 44.43 105.28 24.31 46.12 104.29 25.28 46.78 103.28 3 0 14.80-999 ?-999 ?-999 ? O2 EDO C 116 mGLY^D 26 25.11 46.12 106.63 24.56 46.95 106.67 25.74 46.27 109.08 25.58 47.49 109.13 25.91 45.58 107.74-999.99-999.99-999.99 1 0 18.03-999 ?-999 ?-999 ? O2 EDO C 116 mGLU^D 27 25.74 45.46 110.14 25.76 44.49 109.89 26.84 45.15 112.21 26.94 43.93 112.04 25.72 45.89 111.53 24.49 45.42 112.26 2 0 20.74-999 ?-999 ?-999 ? O2 EDO C 116 mTHR^D 28 27.62 45.82 113.04 27.45 46.81 113.08 28.93 45.77 115.16 28.77 46.97 115.33 28.64 45.13 113.81 29.95 45.00 113.02 2 0 24.17-999 ?-999 ?-999 ? O2 EDO C 116 mLEU.D 29 29.33 44.95 116.12 29.29 43.98 115.85 31.30 45.36 117.50 31.88 45.69 118.52 29.78 45.40 117.44 29.15 44.53 118.56 3 0 25.88-999 ?-999 ?-999 ? C2 EDO B 116 mASN.D 30 31.93 44.99 116.38 31.32 44.85 115.60 34.05 45.54 115.12 35.02 45.05 114.52 33.40 44.81 116.30 33.73 43.31 116.24 2 0 29.13-999 ?-999 ?-999 ? O2 EDO C 116 mALA.D 31 33.51 46.71 114.79 32.68 46.95 115.29 35.47 48.03 114.31 35.68 48.14 115.53 34.11 47.56 113.79 33.21 48.74 113.50 2 0 28.36-999 ?-999 ?-999 ? O2 EDO C 116 mILE^D 32 36.39 48.28 113.39 36.09 48.09 112.45 37.89 50.15 113.05 37.59 50.31 111.87 37.72 48.78 113.72 38.80 47.78 113.27 3 0 31.32-999 ?-999 ?-999 ? O2 EDO C 116 mGLU^D 33 38.31 51.13 113.84 38.48 50.86 114.79 39.96 52.71 113.01 40.82 52.55 113.87 38.50 52.49 113.35 38.07 53.48 114.43 2 0 32.74-999 ?-999 ?-999 ? O2 EDO C 116 mLEU^D 34 40.23 53.09 111.77 39.42 53.19 111.20 41.77 54.81 111.02 41.05 55.38 110.22 41.59 53.32 111.29 41.82 52.51 110.00 3 0 34.45-999 ?-999 ?-999 ? O2 EDO C 116 mTHR^D 35 42.73 55.43 111.72 43.19 54.84 112.38 44.49 56.90 111.03 45.38 56.38 111.68 43.06 56.83 111.52 42.95 57.65 112.86 2 0 37.05-999 ?-999 ?-999 ? O2 EDO C 116 mGLU^D 36 44.70 57.51 109.87 43.86 57.86 109.45 46.37 59.14 109.32 45.79 59.94 108.60 46.01 57.67 109.27 45.90 57.16 107.84 2 0 38.94-999 ?-999 ?-999 ? O2 EDO C 116 mGLY.D 37 47.32 59.49 110.18 47.72 58.73 110.69 46.58 61.63 110.98 46.01 61.17 111.97 47.72 60.88 110.35-999.99-999.99-999.99 1 0 42.12-999 ?-999 ?-999 ? O2 EDO C 116 mSER.D 38 46.23 62.77 110.39 46.84 63.04 109.64 43.93 63.48 109.79 43.03 64.32 109.82 45.06 63.54 110.83 45.45 64.98 111.16 2 0 41.36-999 ?-999 ?-999 ? O1 EDO A 116 mARG.D 39 43.98 62.48 108.90 44.84 61.97 108.90 41.65 61.81 108.84 41.75 61.47 110.02 42.87 62.18 108.01 43.14 60.97 107.11 2 0 37.69-999 ?-999 ?-999 ? O1 EDO A 116 mASP.D 40 40.51 61.85 108.18 40.55 62.20 107.24 39.37 59.89 108.95 39.82 59.19 108.03 39.29 61.40 108.80 38.07 61.81 107.98 2 0 35.21-999 ?-999 ?-999 ? C2 EDO C 116 mPRO.D 41 38.94 59.39 110.11 38.59 60.05 110.77 38.12 57.17 109.36 37.11 57.69 108.90 38.99 57.96 110.35 38.47 57.81 111.78 3 0 33.84-999 ?-999 ?-999 ? O2 EDO C 116 mVAL^D 42 38.54 55.95 109.04 39.41 55.70 109.46 37.33 53.85 108.96 38.11 53.28 109.72 37.79 55.07 108.14 38.66 54.66 106.89 3 0 30.65-999 ?-999 ?-999 ? O2 EDO C 116 mILE^D 43 36.07 53.47 108.82 35.54 54.00 108.16 35.60 51.04 108.83 35.15 50.99 107.69 35.54 52.35 109.61 34.09 52.59 110.04 3 0 28.43-999 ?-999 ?-999 ? O2 EDO C 116 mTYR^D 44 36.18 50.02 109.46 36.48 50.22 110.39 35.45 47.69 109.50 35.53 47.49 110.72 36.36 48.72 108.82 37.83 48.29 108.87 3 0 27.58-999 ?-999 ?-999 ? O2 EDO C 116 mPHE.D 45 34.60 47.06 108.70 34.70 47.31 107.74 34.08 44.67 108.94 34.57 44.37 107.85 33.60 46.09 109.17 32.29 46.25 108.39 3 0 24.91-999 ?-999 ?-999 ? O2 EDO C 116 mPRO~D 46 33.96 43.80 109.95 33.67 44.18 110.83 33.33 41.74 108.65 32.10 41.94 108.67 34.27 42.38 109.68 34.14 41.70 111.04 3 0 25.38-999 ?-999 ?-999 ? O2 EDO C 116 mARG~D 47 33.91 40.96 107.76 34.88 40.78 107.94 31.95 39.63 107.01 30.93 39.71 106.34 33.19 40.42 106.61 34.13 39.54 105.76 2 0 22.89-999 ?-999 ?-999 ? O2 EDO C 116 mGLU~D 48 32.04 38.88 108.09 32.92 38.96 108.56 29.72 38.78 108.97 28.63 38.22 109.08 30.96 38.00 108.55 31.44 37.17 109.73 2 0 22.35-999 ?-999 ?-999 ? O2 EDO C 116 mASP~D 49 29.91 40.08 109.20 30.86 40.39 109.07 28.29 41.84 108.44 27.45 42.71 108.68 28.82 40.97 109.61 29.27 41.87 110.80 2 0 21.05-999 ?-999 ?-999 ? O2 EDO C 116 mVAL~D 50 28.77 41.60 107.22 29.48 40.89 107.19 27.60 41.33 105.07 28.07 40.21 104.88 28.31 42.30 106.03 29.49 42.89 105.31 3 0 18.41-999 ?-999 ?-999 ? O2 EDO C 116 mALA~D 51 26.49 41.78 104.46 26.28 42.73 104.67 26.37 40.77 102.20 25.98 41.34 101.17 25.67 40.94 103.56 24.31 41.53 103.39 2 0 14.86-999 ?-999 ?-999 ? O2 EDO C 116 mMETD 52 27.44 39.98 102.23 27.59 39.53 103.11 27.59 39.22 99.85 28.04 39.38 98.72 28.31 39.79 101.07 29.48 38.90 101.47 2 0 16.21-999 ?-999 ?-999 ? O2 EDO C 116 mVAL~D 53 26.42 38.61 100.03 26.13 38.52 100.98 25.44 39.25 97.86 25.30 38.97 96.68 25.68 38.13 98.88 24.32 37.46 99.29 3 0 13.43-999 ?-999 ?-999 ? O2 EDO C 116 mMETD 54 25.39 40.50 98.31 25.54 40.58 99.30 26.42 42.21 96.79 26.37 43.26 96.12 25.12 41.64 97.43 24.40 42.74 98.22 2 0 12.06-999 ?-999 ?-999 ? O2 EDO C 116 mPHE^D 55 27.56 41.54 96.96 27.44 40.65 97.41 29.45 41.27 95.39 29.37 40.07 95.41 28.85 42.07 96.52 29.84 42.06 97.68 3 0 15.66-999 ?-999 ?-999 ? O2 EDO C 116 mASP^D 56 30.08 41.94 94.42 29.98 42.93 94.50 32.27 41.82 93.37 32.49 43.03 93.28 30.84 41.29 93.34 30.23 41.62 91.97 2 0 17.76-999 ?-999 ?-999 ? O2 EDO C 116 mLYS^D 57 33.25 40.92 93.49 32.93 39.97 93.59 34.94 41.98 92.14 34.46 41.52 91.10 34.67 41.31 93.48 35.62 40.11 93.73 2 0 21.54-999 ?-999 ?-999 ? O2 EDO C 116 mSER^D 58 35.68 43.08 92.18 36.03 43.29 93.10 37.37 43.61 90.51 38.18 43.03 91.22 35.96 43.89 91.02 35.81 45.37 91.39 2 0 23.10-999 ?-999 ?-999 ? C2 EDO C 116 mGLU^D 59 37.64 44.03 89.28 36.87 44.43 88.78 39.94 44.99 89.31 41.16 44.78 89.36 38.99 43.92 88.73 38.93 43.89 87.20 2 0 25.16-999 ?-999 ?-999 ? O1 EDO E 117 mLYS^D 60 39.38 46.11 89.79 38.39 46.13 89.72 41.00 46.76 91.59 40.53 45.95 92.41 40.19 47.21 90.37 39.29 48.40 90.73 2 0 25.69-999 ?-999 ?-999 ? O1 EDO E 117 mVAL^D 61 42.23 47.24 91.66 42.53 47.71 90.83 43.87 48.39 92.99 44.14 49.08 92.00 43.07 47.10 92.84 44.00 45.88 92.69 3 0 29.24-999 ?-999 ?-999 ? O1 EDO E 117 mTHR^D 62 44.21 48.74 94.22 43.82 48.16 94.94 46.12 49.48 95.52 45.85 48.63 96.38 45.08 49.89 94.49 44.29 51.15 94.94 2 0 31.22-999 ?-999 ?-999 ? O1 EDO E 117 mALA^D 63 47.31 50.06 95.40 47.37 50.70 94.63 48.52 50.93 97.28 48.49 52.10 96.89 48.41 49.77 96.30 49.72 49.60 95.52 2 0 34.99-999 ?-999 ?-999 ? O1 EDO E 117 mCYH^D 64 48.65 50.60 98.55 48.55 49.62 98.75 50.21 51.20 100.26 50.30 50.10 100.80 48.92 51.59 99.56 47.76 51.63 100.53 2 0 36.81-999 ?-999 ?-999 ? O1 EDO E 117 mPRO.D 65 51.22 52.09 100.25 51.01 52.97 99.85 52.51 51.22 102.29 53.35 50.39 102.67 52.53 51.71 100.83 53.37 52.99 100.68 3 0 40.56-999 ?-999 ?-999 ? O1 EDO E 117 mLEU.D 66 51.56 51.70 103.09 50.93 52.34 102.65 50.64 50.06 104.73 51.01 49.22 105.54 51.47 51.31 104.50 50.90 52.45 105.35 3 0 40.43-999 ?-999 ?-999 ? O2 EDO C 116 mLYS.D 67 49.53 49.93 104.01 49.46 50.60 103.28 48.62 47.64 103.41 48.37 46.52 103.88 48.51 48.89 104.29 47.12 49.50 104.12 2 0 37.05-999 ?-999 ?-999 ? O2 EDO C 116 mGLY^D 68 48.99 47.82 102.15 49.21 48.78 101.93 48.15 46.93 100.00 47.88 48.06 99.59 49.09 46.73 101.18-999.99-999.99-999.99 1 0 36.65-999 ?-999 ?-999 ? O2 EDO C 116 mGLU^D 69 47.65 45.82 99.45 47.92 44.97 99.91 45.29 45.84 98.64 44.80 44.92 99.31 46.78 45.86 98.27 47.11 44.72 97.30 2 0 33.92-999 ?-999 ?-999 ? O2 EDO C 116 mALA^D 70 44.58 46.87 98.18 45.12 47.56 97.70 42.40 46.27 97.25 42.58 46.62 96.08 43.15 46.98 98.38 42.74 48.44 98.42 2 0 30.51-999 ?-999 ?-999 ? O2 EDO C 116 mSER^D 71 41.58 45.28 97.60 41.66 45.01 98.56 39.36 45.41 96.72 38.91 45.79 97.81 40.66 44.65 96.66 40.35 43.22 97.04 2 0 27.61-999 ?-999 ?-999 ? O2 EDO C 116 mTYR^D 72 38.73 45.58 95.56 39.18 45.15 94.77 36.30 45.46 95.17 36.44 44.38 94.57 37.49 46.35 95.47 37.63 47.46 94.41 3 0 24.65-999 ?-999 ?-999 ? C2 EDO C 116 mTYR^D 73 35.13 45.93 95.61 35.21 46.80 96.08 32.77 46.20 94.97 32.69 47.33 95.46 33.86 45.23 95.41 33.39 44.52 96.69 3 0 20.89-999 ?-999 ?-999 ? C2 EDO C 116 mSER^D 74 31.92 45.73 94.06 32.17 44.84 93.68 29.56 45.95 94.46 29.51 44.77 94.79 30.74 46.47 93.65 30.46 46.27 92.16 2 0 18.01-999 ?-999 ?-999 ? C2 EDO C 116 mILE^D 75 28.62 46.83 94.79 28.78 47.76 94.47 26.24 46.61 94.70 26.07 47.66 94.08 27.47 46.45 95.57 27.31 47.33 96.80 3 0 14.85-999 ?-999 ?-999 ? C2 EDO C 116 mVAL^D 76 25.38 45.58 94.66 25.65 44.80 95.22 22.99 45.97 94.74 22.90 45.48 95.86 24.16 45.61 93.85 23.91 44.25 93.14 3 0 11.41-999 ?-999 ?-999 ? C2 EDO C 116 mGLY^D 77 22.09 46.82 94.26 22.31 47.16 93.34 19.72 47.52 94.13 19.77 47.32 92.93 20.91 47.20 95.02-999.99-999.99-999.99 1 0 8.99-999 ?-999 ?-999 ? C2 EDO C 116 mALA.D 78 18.66 48.02 94.74 18.78 48.14 95.73 17.73 49.27 92.83 17.13 49.11 91.76 17.44 48.36 94.02 16.45 49.06 94.96 2 0 7.10-999 ?-999 ?-999 ? C2 EDO C 116 mSER.D 79 18.62 50.23 93.00 19.10 50.20 93.88 19.92 50.82 90.95 20.12 51.51 89.96 18.86 51.23 91.96 19.27 52.53 92.60 2 0 10.52-999 ?-999 ?-999 ? O2 EDO E 117 mGLY^D 80 20.60 49.72 91.19 20.34 49.24 92.04 22.90 49.02 91.05 22.88 48.91 92.27 21.63 49.26 90.29-999.99-999.99-999.99 1 0 10.44-999 ?-999 ?-999 ? O2 EDO E 117 mTHR^D 81 24.01 48.98 90.32 23.85 49.18 89.35 26.02 49.93 91.37 26.08 50.93 90.66 25.32 48.68 90.87 26.26 48.05 89.80 2 0 13.30-999 ?-999 ?-999 ? O2 EDO E 117 mLEU^D 82 26.56 49.85 92.58 26.29 49.05 93.11 28.85 50.29 92.78 29.37 49.40 93.45 27.47 50.86 93.09 27.23 51.15 94.58 3 0 16.03-999 ?-999 ?-999 ? O2 EDO E 117 mLYS^D 83 29.43 50.79 91.70 28.94 51.55 91.29 31.82 50.58 92.14 31.96 51.71 92.56 30.67 50.25 91.19 30.92 50.79 89.77 2 0 17.28-999 ?-999 ?-999 ? O1 EDO E 117 mASP^D 84 32.59 49.56 92.50 32.26 48.68 92.17 33.56 50.53 94.58 34.43 51.28 95.00 33.81 49.72 93.31 34.93 50.38 92.47 2 0 21.09-999 ?-999 ?-999 ? O1 EDO E 117 mALA^D 85 32.39 50.35 95.18 31.83 49.63 94.77 32.49 50.63 97.68 32.24 51.24 98.72 31.96 51.14 96.33 30.42 51.21 96.36 2 0 20.71-999 ?-999 ?-999 ? C2 EDO C 116 mALA^D 86 33.19 49.50 97.68 33.28 49.06 96.79 35.11 48.39 98.66 35.39 47.98 97.54 33.76 48.99 98.93 32.82 47.95 99.58 2 0 22.03-999 ?-999 ?-999 ? C2 EDO C 116 mTRP^D 87 35.95 48.32 99.68 35.62 48.71 100.54 37.69 46.97 100.75 37.09 47.13 101.81 37.26 47.72 99.51 38.29 48.79 99.15 3 0 25.07-999 ?-999 ?-999 ? O2 EDO C 116 mSER^D 88 38.73 46.15 100.59 39.09 46.12 99.65 40.74 45.09 101.46 41.16 44.79 100.34 39.28 45.38 101.68 38.56 44.04 101.81 2 0 27.02-999 ?-999 ?-999 ? O2 EDO C 116 mTYR^D 89 41.51 45.16 102.54 41.05 45.55 103.34 42.87 43.26 102.98 42.84 42.96 104.18 42.89 44.72 102.53 43.73 45.62 103.43 3 0 30.63-999 ?-999 ?-999 ? O2 EDO C 116 mGLU.D 90 42.86 42.36 102.00 42.99 42.75 101.09 43.96 40.26 102.73 43.89 39.20 103.34 42.69 40.94 102.26 42.12 40.24 101.03 2 0 30.25-999 ?-999 ?-999 ? O2 EDO C 116 mSER.D 91 45.11 40.88 102.44 45.00 41.69 101.87 47.24 41.61 103.40 48.22 42.02 102.75 46.42 40.41 102.92 47.16 39.69 101.80 2 0 34.05-999 ?-999 ?-999 ? O2 EDO C 116 mPRO.D 92 46.89 42.16 104.56 46.23 41.65 105.11 48.94 43.32 105.30 49.40 42.25 105.71 47.47 43.43 104.93 46.67 43.85 106.17 3 0 35.57-999 ?-999 ?-999 ? O2 EDO C 116 mLYS.D 93 49.64 44.44 105.16 49.12 45.19 104.76 51.18 44.41 107.06 50.20 44.52 107.80 51.04 44.56 105.55 51.61 45.92 105.10 2 0 39.23-999 ?-999 ?-999 ? O2 EDO C 116 mGLU.D 94 52.42 44.18 107.50 53.13 44.24 106.80 52.22 44.99 109.82 52.44 46.15 109.55 52.70 43.87 108.91 54.19 43.61 109.14 2 0 41.74-999 ?-999 ?-999 ? O2 EDO C 116 mGLY.D 95 51.54 44.61 110.91 51.43 43.62 111.00 49.53 45.85 111.68 48.86 46.31 112.60 51.01 45.58 111.87-999.99-999.99-999.99 1 0 41.35-999 ?-999 ?-999 ? O2 EDO C 116 mLEU~D 96 49.00 45.54 110.50 49.64 45.09 109.87 46.76 44.57 109.99 45.70 44.62 109.36 47.61 45.84 110.17 47.59 46.71 108.91 3 0 37.61-999 ?-999 ?-999 ? O2 EDO C 116 mGLU~D 97 47.19 43.45 110.56 48.01 43.56 111.12 45.06 42.16 110.97 44.22 41.37 110.56 46.48 42.17 110.36 47.31 40.99 110.87 2 0 36.43-999 ?-999 ?-999 ? O2 EDO C 116 mALA~D 98 44.81 43.04 111.93 45.59 43.64 112.14 42.40 43.43 111.64 41.25 43.02 111.90 43.54 43.13 112.61 43.59 44.16 113.71 2 0 34.84-999 ?-999 ?-999 ? O2 EDO C 116 mILE~D 99 42.69 44.13 110.54 43.65 44.40 110.46 41.69 43.55 108.27 41.09 43.89 107.23 41.66 44.46 109.53 41.71 45.97 109.11 3 0 31.82-999 ?-999 ?-999 ? O2 EDO C 116 mALA~D 100 42.38 42.41 108.36 42.79 42.25 109.26 41.12 41.02 106.85 40.39 40.48 107.67 42.49 41.49 107.24 43.40 40.31 107.60 2 0 31.55-999 ?-999 ?-999 ? O2 EDO C 116 mGLY.D 101 40.73 41.28 105.61 41.40 41.79 105.07 38.25 41.74 105.43 37.15 41.53 104.90 39.43 40.84 105.10-999.99-999.99-999.99 1 0 27.93-999 ?-999 ?-999 ? O2 EDO C 116 mTYR.D 102 38.45 42.73 106.28 39.39 42.80 106.63 37.04 44.56 105.49 37.92 44.89 104.69 37.37 43.63 106.65 37.74 44.49 107.86 3 0 26.66-999 ?-999 ?-999 ? O2 EDO C 116 mLEU^D 103 35.78 45.00 105.42 35.19 44.65 106.16 35.21 47.36 104.87 34.77 47.59 105.99 35.31 45.91 104.37 33.95 45.45 103.85 3 0 24.16-999 ?-999 ?-999 ? O2 EDO C 116 mALA^D 104 35.62 48.33 104.04 36.12 47.99 103.25 34.59 50.28 103.10 34.58 49.61 102.05 35.35 49.77 104.30 36.63 50.56 104.49 2 0 25.11-999 ?-999 ?-999 ? O2 EDO C 116 mPHE^D 105 33.97 51.46 103.21 34.21 51.98 104.03 33.13 53.36 101.74 33.37 54.26 102.54 33.00 51.91 102.19 31.58 51.66 102.69 3 0 23.20-999 ?-999 ?-999 ? O2 EDO C 116 mALA.D 106 32.92 53.57 100.44 32.75 52.73 99.93 31.76 55.74 100.32 30.60 55.33 100.17 32.95 54.91 99.82 32.91 54.79 98.29 2 0 23.88-999 ?-999 ?-999 ? C2 EDO C 116 mPRO.D 107 32.04 56.90 100.94 33.01 57.12 101.00 30.08 58.44 100.44 28.99 58.90 100.78 30.95 57.73 101.48 31.67 58.73 102.38 3 0 24.33-999 ?-999 ?-999 ? C2 EDO C 116 mASP.D 108 30.53 58.50 99.19 31.42 58.08 99.04 28.42 58.46 97.87 27.50 59.08 97.34 29.75 59.17 98.14 30.55 59.36 96.84 2 0 21.31-999 ?-999 ?-999 ? O1 EDO A 116 mCYH.D 109 28.30 57.19 98.23 29.11 56.80 98.68 26.66 55.44 99.06 25.77 54.60 98.86 27.06 56.45 97.98 27.17 55.78 96.62 2 0 19.61-999 ?-999 ?-999 ? O1 EDO A 116 mTHR.D 110 27.33 55.51 100.20 28.11 56.13 100.18 26.99 55.68 102.57 27.63 56.73 102.53 26.95 54.75 101.37 27.96 53.67 101.65 2 0 19.59-999 ?-999 ?-999 ? C2 EDO C 116 mLYS^D 111 26.31 55.27 103.63 25.71 54.48 103.46 26.89 54.91 105.94 26.41 53.78 105.99 26.43 55.92 104.91 25.14 56.63 105.35 2 0 21.48-999 ?-999 ?-999 ? C2 EDO C 116 mVAL^D 112 27.85 55.34 106.74 28.15 56.27 106.52 28.28 55.43 109.09 28.41 56.64 109.04 28.41 54.57 107.83 29.90 54.28 107.57 3 0 23.37-999 ?-999 ?-999 ? O2 EDO C 116 mGLY^D 113 28.00 54.80 110.22 27.93 53.80 110.14 27.41 54.69 112.65 26.95 53.55 112.49 27.83 55.54 111.47-999.99-999.99-999.99 1 0 23.75-999 ?-999 ?-999 ? C1 EDO B 116 mGLN^D 114 27.56 55.26 113.84 27.92 56.19 113.81 25.72 54.67 115.28 25.13 55.71 115.04 27.21 54.56 115.06 27.99 55.14 116.24 2 0 23.09-999 ?-999 ?-999 ? C1 EDO B 116 mTYR.D 115 25.12 53.58 115.74 25.74 52.81 115.88 23.34 54.29 117.29 24.01 54.07 118.30 23.66 53.53 116.02 23.19 52.09 116.19 3 0 19.60-999 ?-999 ?-999 ? C1 EDO B 116 mHIS.E 6 -16.05 59.47 84.44 -16.10 60.22 85.10 -14.52 57.86 83.07 -14.34 56.78 82.50 -15.97 58.34 83.46 -16.78 58.69 82.21 3 0 29.86-999 ?-999 ?-999 ? O2 EDO E 116 mILE^E 7 -13.52 58.70 83.33 -13.85 59.63 83.49 -11.50 58.59 84.77 -11.63 59.69 85.29 -12.09 58.34 83.38 -11.27 59.20 82.42 3 0 27.10-999 ?-999 ?-999 ? O2 EDO E 116 mARG^E 8 -10.85 57.58 85.35 -10.88 56.73 84.82 -8.61 57.71 86.41 -8.10 56.90 85.64 -10.14 57.71 86.63 -10.55 56.57 87.58 2 0 24.27-999 ?-999 ?-999 ? O2 EDO E 116 mLEU^E 9 -7.91 58.63 87.08 -8.49 59.28 87.58 -5.92 58.42 88.50 -6.30 59.12 89.43 -6.45 58.68 87.10 -5.94 60.07 86.70 3 0 22.50-999 ?-999 ?-999 ? O2 EDO E 116 mARG^E 10 -5.04 57.43 88.66 -4.86 56.91 87.82 -2.90 57.10 89.78 -2.42 56.81 88.69 -4.40 57.16 89.95 -4.82 55.81 90.51 2 0 19.45-999 ?-999 ?-999 ? O2 EDO E 116 mLYS^E 11 -2.17 57.33 90.86 -2.69 57.64 91.65 -0.52 55.62 90.88 -1.10 54.93 91.71 -0.74 57.13 90.86 -0.10 57.80 92.08 2 0 17.49-999 ?-999 ?-999 ? O2 EDO E 116 mALA.E 12 0.25 55.09 89.93 0.57 55.75 89.25 1.60 53.40 91.04 2.68 53.98 91.06 0.60 53.67 89.93 1.16 53.26 88.60 2 0 14.06-999 ?-999 ?-999 ? O2 EDO E 116 mGLU.E 13 1.27 52.52 91.97 0.42 52.03 91.80 3.38 51.52 92.84 3.34 50.54 92.11 2.12 52.33 93.15 1.34 51.68 94.30 2 0 11.73-999 ?-999 ?-999 ? O2 EDO E 116 mGLY.E 14 4.51 51.95 93.41 4.41 52.80 93.93 6.48 51.54 91.96 6.22 52.55 91.33 5.76 51.23 93.26-999.99-999.99-999.99 1 0 9.17-999 ?-999 ?-999 ? O1 EDO C 116 mLYS.E 15 7.40 50.67 91.58 7.46 49.87 92.19 7.57 50.13 89.24 7.23 48.95 89.34 8.24 50.84 90.41 9.64 50.25 90.69 2 0 8.74-999 ?-999 ?-999 ? O1 EDO C 116 mTRP^E 16 7.35 50.87 88.16 7.62 51.82 88.26 7.75 50.30 85.78 8.52 51.25 85.58 6.75 50.32 86.93 5.49 51.08 86.54 3 0 10.34-999 ?-999 ?-999 ? O1 EDO E 116 mVAL^E 17 7.74 49.21 85.03 7.03 48.55 85.27 7.97 48.84 82.62 6.87 48.26 82.56 8.68 49.02 83.94 9.51 47.75 84.18 3 0 7.91-999 ?-999 ?-999 ? C2 EDO E 117 mILE^E 18 8.61 49.33 81.57 9.40 49.89 81.81 9.39 48.47 79.49 10.50 49.00 79.58 8.19 49.07 80.19 7.76 50.37 79.49 3 0 7.92-999 ?-999 ?-999 ? C2 EDO E 117 mARG^E 19 9.19 47.35 78.81 8.25 47.02 78.84 9.74 45.91 76.88 8.53 45.77 76.68 10.28 46.68 78.09 11.05 45.71 79.00 2 0 8.39-999 ?-999 ?-999 ? C2 EDO E 117 mTHR.E 20 10.69 45.44 76.07 11.61 45.78 76.30 11.02 43.23 75.44 11.44 43.10 76.61 10.45 44.55 74.95 11.22 44.97 73.71 2 0 11.35-999 ?-999 ?-999 ? C2 EDO E 117 mASP.E 21 11.09 42.25 74.54 10.70 42.46 73.65 13.23 41.05 74.94 13.87 40.06 75.27 11.70 40.97 74.88 11.26 39.86 73.92 2 0 13.66-999 ?-999 ?-999 ? O2 EDO E 117 mSER.E 22 13.82 42.19 74.58 13.19 42.94 74.36 15.95 43.54 75.15 17.16 43.60 75.27 15.30 42.27 74.54 15.82 42.02 73.12 2 0 12.08-999 ?-999 ?-999 ? O2 EDO E 117 mALA.E 23 15.15 44.52 75.57 14.17 44.34 75.46 14.69 46.35 77.11 13.48 46.15 76.99 15.69 45.74 76.14 16.06 46.75 75.04 2 0 8.38-999 ?-999 ?-999 ? O2 EDO E 117 mVAL^E 24 15.20 47.12 78.06 16.20 47.13 78.08 14.26 49.32 78.53 15.27 50.01 78.43 14.37 47.87 79.00 14.99 47.88 80.41 3 0 5.21-999 ?-999 ?-999 ? O2 EDO E 117 mLEU^E 25 13.03 49.76 78.24 12.30 49.10 78.42 12.45 52.13 78.74 12.57 53.32 78.48 12.81 51.10 77.70 11.71 51.06 76.64 3 0 4.56-999 ?-999 ?-999 ? C2 EDO E 117 mGLY^E 26 12.01 51.71 79.92 11.97 50.71 80.02 11.37 52.07 82.34 10.83 50.96 82.44 11.63 52.67 80.96-999.99-999.99-999.99 1 0 -3.51-999 ?-999 ?-999 ? C2 EDO E 117s mGLU^E 27 11.78 52.81 83.37 12.32 53.60 83.08 10.97 53.80 85.38 11.62 54.82 85.24 11.49 52.52 84.78 12.77 52.28 85.58 2 0 5.06-999 ?-999 ?-999 ? C2 EDO E 117 mTHR^E 28 9.88 53.75 86.14 9.45 52.85 86.21 8.73 54.69 88.13 8.15 53.62 88.35 9.39 54.96 86.79 8.42 55.71 85.86 2 0 8.27-999 ?-999 ?-999 ? C2 EDO E 117 mLEU.E 29 8.83 55.66 89.04 9.44 56.40 88.76 6.90 56.54 90.24 6.20 56.74 91.25 8.13 55.62 90.31 9.06 56.07 91.43 3 0 11.60-999 ?-999 ?-999 ? O1 EDO A 116 mASN.E 30 6.65 57.11 89.06 7.26 56.81 88.32 4.68 57.79 87.70 4.20 58.69 87.02 5.57 58.08 88.88 6.16 59.47 88.75 2 0 12.26-999 ?-999 ?-999 ? O1 EDO A 116 mALA.E 31 4.45 56.51 87.46 4.96 55.87 88.04 2.11 56.51 86.85 1.80 56.54 88.04 3.52 56.10 86.43 3.60 54.58 86.21 2 0 13.14-999 ?-999 ?-999 ? C2 EDO E 117 mILE^E 32 1.26 56.83 85.89 1.67 56.83 84.97 -1.02 56.09 85.52 -0.81 55.69 84.37 -0.14 57.17 86.16 -0.49 58.57 85.64 3 0 16.48-999 ?-999 ?-999 ? O1 EDO A 116 mGLU^E 33 -1.97 55.58 86.29 -2.01 55.95 87.22 -4.19 55.20 85.36 -4.87 55.85 86.18 -2.88 54.55 85.79 -3.14 53.49 86.85 2 0 17.91-999 ?-999 ?-999 ? O2 EDO E 116 mLEU^E 34 -4.57 54.98 84.10 -3.93 54.42 83.58 -6.81 54.42 83.27 -6.55 53.52 82.49 -5.80 55.53 83.54 -5.51 56.28 82.24 3 0 21.23-999 ?-999 ?-999 ? O2 EDO E 116 mTHR^E 35 -7.97 54.51 83.92 -8.04 55.29 84.54 -10.21 54.28 83.11 -10.64 55.28 83.66 -9.03 53.53 83.71 -9.47 52.86 85.05 2 0 22.01-999 ?-999 ?-999 ? O2 EDO E 116 mGLU^E 36 -10.69 53.81 81.97 -10.19 53.02 81.62 -13.00 53.37 81.36 -12.97 52.33 80.69 -11.85 54.38 81.30 -11.48 54.69 79.83 2 0 25.58-999 ?-999 ?-999 ? O2 EDO E 116 mGLY.E 37 -14.02 53.69 82.17 -13.94 54.59 82.60 -14.73 51.37 82.73 -14.09 51.11 83.76 -15.14 52.80 82.39-999.99-999.99-999.99 1 0 26.85-999 ?-999 ?-999 ? O2 EDO E 116 mSER.E 38 -15.07 50.45 81.82 -15.45 50.84 80.98 -13.67 48.44 81.39 -13.35 47.28 81.60 -14.91 49.02 82.05 -16.14 48.28 81.49 2 0 25.45-999 ?-999 ?-999 ? O2 EDO E 116 mARG.E 39 -12.95 49.23 80.61 -13.25 50.18 80.55 -10.57 48.56 80.79 -10.49 49.20 81.84 -11.81 48.65 79.89 -11.52 49.35 78.56 2 0 23.96-999 ?-999 ?-999 ? O2 EDO E 116 mASP.E 40 -9.63 47.71 80.37 -9.84 47.28 79.49 -7.64 48.76 81.33 -7.54 49.57 80.41 -8.41 47.45 81.14 -7.51 46.42 80.43 2 0 20.33-999 ?-999 ?-999 ? O2 EDO E 116 mPRO.E 41 -7.05 48.94 82.53 -7.18 48.20 83.19 -5.11 50.28 81.88 -4.57 49.26 81.46 -6.30 50.17 82.82 -5.83 49.97 84.26 3 0 18.87-999 ?-999 ?-999 ? O2 EDO E 116 mVAL^E 42 -4.72 51.51 81.54 -5.28 52.24 81.93 -2.54 52.54 81.50 -2.91 53.49 82.18 -3.56 51.75 80.68 -3.98 52.51 79.38 3 0 18.73-999 ?-999 ?-999 ? C2 EDO E 117 mILE^E 43 -1.27 52.12 81.48 -1.10 51.34 80.88 0.50 53.85 81.47 0.95 53.59 80.36 -0.24 52.78 82.28 0.76 51.77 82.84 3 0 15.40-999 ?-999 ?-999 ? C2 EDO E 117 mTYR^E 44 0.60 55.05 82.04 0.18 55.11 82.94 2.58 56.47 82.07 2.61 56.68 83.27 1.26 56.16 81.38 0.34 57.39 81.35 3 0 14.28-999 ?-999 ?-999 ? C2 EDO E 117 mPHE.E 45 3.66 56.47 81.29 3.45 56.27 80.33 5.46 58.15 81.52 5.33 58.63 80.42 5.01 56.73 81.79 6.01 55.82 81.07 3 0 10.89-999 ?-999 ?-999 ? C2 EDO E 117 mPRO~E 46 6.01 58.82 82.53 6.00 58.38 83.43 7.74 60.02 81.22 8.57 59.15 81.32 6.59 60.12 82.21 7.09 60.64 83.57 3 0 9.32-999 ?-999 ?-999 ? O1 EDO A 116 mARG~E 47 7.79 60.96 80.29 7.10 61.68 80.42 10.19 60.90 79.65 11.01 60.23 79.05 8.74 60.94 79.19 8.53 62.17 78.28 2 0 7.87-999 ?-999 ?-999 ? C1 EDO A 116 mGLU~E 48 10.49 61.63 80.70 9.69 62.09 81.10 12.38 60.44 81.74 13.58 60.30 81.93 11.83 61.76 81.22 11.81 62.82 82.34 2 0 -5.18-999 ?-999 ?-999 ? O1 EDO A 116s mASP~E 49 11.48 59.48 81.97 10.53 59.75 81.79 11.90 57.08 81.37 12.15 55.93 81.67 11.89 58.15 82.44 11.00 57.67 83.58 2 0 3.92-999 ?-999 ?-999 ? O1 EDO A 116 mVAL~E 50 11.64 57.47 80.13 11.43 58.44 80.04 12.89 56.86 78.12 13.30 58.01 78.02 11.68 56.56 79.01 10.38 56.68 78.23 3 0 4.54-999 ?-999 ?-999 ? C2 EDO A 116 mALA~E 51 13.47 55.83 77.50 13.00 54.97 77.67 14.32 56.45 75.26 14.44 55.71 74.29 14.69 55.99 76.66 15.46 54.69 76.57 2 0 3.82-999 ?-999 ?-999 ? C2 EDO A 116 mMETE 52 13.90 57.71 75.19 13.98 58.21 76.06 14.32 58.26 72.80 13.87 58.33 71.66 13.36 58.31 73.98 12.93 59.75 74.27 2 0 6.58-999 ?-999 ?-999 ? C2 EDO A 116 mVAL~E 53 15.61 58.11 73.04 15.85 58.08 74.01 16.21 56.88 70.97 16.55 56.96 69.83 16.58 57.99 71.93 18.01 57.66 72.42 3 0 8.03-999 ?-999 ?-999 ? C2 EDO A 116 mMETE 54 15.48 55.86 71.43 15.27 55.92 72.40 13.71 55.01 69.85 13.17 54.11 69.21 15.06 54.76 70.55 14.95 53.45 71.35 2 0 9.80-999 ?-999 ?-999 ? C2 EDO A 116 mPHE^E 55 13.13 56.20 69.97 13.71 56.88 70.43 11.73 57.42 68.28 12.45 58.38 68.29 11.74 56.45 69.46 10.90 57.06 70.55 3 0 11.36-999 ?-999 ?-999 ? C2 EDO A 116 mASP^E 56 10.90 57.16 67.28 10.42 56.29 67.38 9.25 58.47 66.05 8.39 57.61 65.92 10.73 58.07 66.13 11.12 57.39 64.83 2 0 14.80-999 ?-999 ?-999 ? C2 EDO A 116 mLYS^E 57 8.96 59.78 66.12 9.76 60.36 66.24 7.04 59.86 64.68 7.72 60.00 63.67 7.59 60.28 66.03 7.52 61.81 66.17 2 0 16.51-999 ?-999 ?-999 ? C2 EDO A 116 mSER^E 58 5.81 59.35 64.69 5.36 59.38 65.59 4.20 59.83 62.89 3.83 60.83 63.51 5.17 58.81 63.52 4.42 57.54 63.91 2 0 19.73-999 ?-999 ?-999 ? C2 EDO A 116 mGLU^E 59 3.77 59.55 61.66 4.22 58.76 61.24 1.37 60.08 61.61 0.52 60.96 61.59 2.75 60.34 61.00 2.72 60.09 59.48 2 0 23.31-999 ?-999 ?-999 ? C2 EDO A 116 mLYS^E 60 1.15 58.88 62.14 1.96 58.29 62.14 -0.63 59.38 63.83 0.15 59.80 64.69 -0.15 58.48 62.67 -0.15 57.00 63.11 2 0 23.68-999 ?-999 ?-999 ? C2 EDO A 116 mVAL^E 61 -1.92 59.72 63.79 -2.38 59.51 62.93 -3.99 59.74 65.08 -4.57 59.25 64.13 -2.59 60.34 64.93 -2.64 61.90 64.85 3 0 24.08-999 ?-999 ?-999 ? C2 EDO A 116 mTHR^E 62 -4.51 59.73 66.28 -3.89 60.02 67.01 -6.57 60.32 67.41 -5.93 60.91 68.26 -5.90 59.33 66.49 -6.02 57.96 67.15 2 0 25.80-999 ?-999 ?-999 ? C2 EDO A 116 mALA^E 63 -7.87 60.50 67.21 -8.25 59.95 66.47 -9.49 60.66 69.05 -10.09 59.65 68.72 -8.65 61.43 68.03 -9.59 62.27 67.13 2 0 27.70-999 ?-999 ?-999 ? C2 EDO A 116 mCYH^E 64 -9.53 61.15 70.28 -8.91 61.92 70.44 -11.27 61.69 71.93 -10.74 62.66 72.49 -10.40 60.59 71.31 -9.60 59.92 72.41 2 0 27.99-999 ?-999 ?-999 ? C2 EDO A 116 mPRO.E 65 -12.61 61.52 71.87 -12.93 60.66 71.48 -13.20 63.07 73.79 -13.40 64.25 74.08 -13.49 62.59 72.36 -14.89 61.97 72.26 3 0 30.91-999 ?-999 ?-999 ? C2 EDO A 116 mLEU.E 66 -12.71 62.18 74.65 -12.57 61.27 74.26 -10.97 63.04 76.31 -10.77 63.97 77.11 -12.42 62.53 76.05 -12.71 61.33 76.95 3 0 29.10-999 ?-999 ?-999 ? O1 EDO A 116 mLYS.E 67 -9.98 62.46 75.64 -10.29 61.83 74.93 -7.86 63.74 75.03 -6.97 64.49 75.48 -8.56 62.73 75.95 -7.78 61.41 75.92 2 0 25.44-999 ?-999 ?-999 ? O1 EDO A 116 mGLY^E 68 -8.26 63.76 73.76 -8.99 63.11 73.55 -6.95 63.86 71.67 -7.35 62.75 71.32 -7.66 64.64 72.76-999.99-999.99-999.99 1 0 25.78-999 ?-999 ?-999 ? C1 EDO A 116 mGLU^E 69 -5.88 64.44 71.14 -5.62 65.32 71.55 -3.92 63.03 70.49 -3.01 63.57 71.13 -5.16 63.83 70.04 -4.75 64.91 69.05 2 0 24.25-999 ?-999 ?-999 ? C2 EDO A 116 mALA^E 70 -3.91 61.75 70.13 -4.72 61.45 69.63 -1.75 60.91 69.33 -2.06 60.66 68.15 -2.80 60.86 70.45 -3.29 59.44 70.65 2 0 21.36-999 ?-999 ?-999 ? C2 EDO A 116 mSER^E 71 -0.53 61.29 69.70 -0.46 61.63 70.64 1.19 59.83 68.97 1.22 59.31 70.07 0.59 61.20 68.79 1.65 62.24 69.13 2 0 19.41-999 ?-999 ?-999 ? C2 EDO A 116 mTYR^E 72 1.69 59.25 67.89 1.63 59.81 67.06 3.77 57.94 67.71 4.31 58.86 67.13 2.26 57.91 67.94 1.54 56.99 66.93 3 0 18.27-999 ?-999 ?-999 ? C2 EDO A 116 mTYR^E 73 4.43 56.91 68.21 3.85 56.24 68.68 6.23 55.33 67.74 5.61 54.41 68.26 5.86 56.76 68.08 6.51 57.14 69.41 3 0 15.63-999 ?-999 ?-999 ? C2 EDO A 116 mSER^E 74 7.24 55.15 66.89 7.56 56.00 66.48 9.05 53.63 67.42 9.74 54.59 67.71 7.80 53.82 66.58 8.11 53.69 65.09 2 0 16.09-999 ?-999 ?-999 ? C2 EDO A 116 mILE^E 75 9.30 52.40 67.87 8.64 51.71 67.58 11.35 51.19 67.94 10.90 50.22 67.38 10.43 52.08 68.72 10.02 51.31 69.97 3 0 13.35-999 ?-999 ?-999 ? C1 EDO E 117 mVAL^E 76 12.64 51.51 67.90 12.86 52.35 68.40 14.31 49.82 68.23 14.57 50.24 69.34 13.63 50.71 67.19 14.62 51.59 66.44 3 0 14.15-999 ?-999 ?-999 ? C1 EDO E 117 mGLY^E 77 14.58 48.58 67.85 14.29 48.38 66.91 16.05 46.62 67.90 16.13 46.75 66.68 15.24 47.61 68.71-999.99-999.99-999.99 1 0 13.56-999 ?-999 ?-999 ? C2 EDO E 117 mALA.E 78 16.64 45.64 68.59 16.42 45.67 69.57 16.82 43.92 66.84 17.45 43.60 65.83 17.51 44.63 67.99 17.92 43.62 69.03 2 0 15.68-999 ?-999 ?-999 ? O2 EDO E 117 mSER.E 79 15.52 43.71 66.96 15.11 44.07 67.80 14.20 43.87 64.83 13.68 43.35 63.86 14.78 43.00 65.92 13.62 42.24 66.54 2 0 18.18-999 ?-999 ?-999 ? C2 EDO E 117 mGLY^E 80 14.26 45.17 64.98 14.71 45.49 65.82 12.74 47.03 64.62 12.73 47.20 65.83 13.69 46.06 63.99-999.99-999.99-999.99 1 0 18.58-999 ?-999 ?-999 ? C2 EDO E 117 mTHR^E 81 11.94 47.66 63.79 12.01 47.35 62.84 9.74 48.14 64.73 9.13 47.31 64.07 11.04 48.69 64.21 10.66 49.57 63.03 2 0 18.00-999 ?-999 ?-999 ? C2 EDO E 117 mLEU^E 82 9.31 48.62 65.90 9.99 49.17 66.38 7.15 49.54 66.00 7.18 50.59 66.63 7.98 48.36 66.41 8.03 48.20 67.93 3 0 17.06-999 ?-999 ?-999 ? C2 EDO E 117 mLYS^E 83 6.44 49.40 64.89 6.44 48.46 64.55 4.60 51.01 65.10 3.74 50.23 65.47 5.74 50.51 64.24 5.18 50.02 62.88 2 0 19.58-999 ?-999 ?-999 ? C2 EDO E 117 mASP^E 84 4.58 52.30 65.40 5.40 52.79 65.08 3.11 52.21 67.43 1.95 52.13 67.81 3.45 52.93 66.13 2.20 53.01 65.23 2 0 19.12-999 ?-999 ?-999 ? C2 EDO E 117 mALA^E 85 4.14 51.71 68.11 5.03 51.95 67.72 3.75 51.70 70.59 3.39 51.14 71.64 3.99 50.89 69.31 5.22 50.00 69.47 2 0 16.45-999 ?-999 ?-999 ? C2 EDO E 117 mALA^E 86 3.94 53.02 70.52 4.23 53.34 69.62 2.94 55.13 71.34 2.97 55.58 70.21 3.72 53.88 71.70 5.05 54.28 72.35 2 0 14.93-999 ?-999 ?-999 ? C2 EDO E 117 mTRP^E 87 2.24 55.71 72.29 2.24 55.23 73.17 1.56 57.88 73.18 1.88 57.49 74.29 1.53 56.94 72.01 0.08 56.68 71.65 3 0 16.53-999 ?-999 ?-999 ? C2 EDO A 116 mSER^E 88 1.20 59.13 72.92 0.98 59.30 71.96 0.13 61.22 73.59 0.02 61.65 72.43 1.14 60.14 73.94 2.50 60.78 74.12 2 0 16.28-999 ?-999 ?-999 ? C2 EDO A 116 mTYR^E 89 -0.62 61.64 74.60 -0.52 61.10 75.44 -0.68 63.98 74.91 -0.51 64.25 76.09 -1.51 62.78 74.49 -2.74 62.59 75.36 3 0 19.14-999 ?-999 ?-999 ? C2 EDO A 116 mGLU.E 90 -0.11 64.64 73.92 -0.39 64.36 73.00 0.18 66.99 74.52 0.81 67.84 75.11 0.86 65.68 74.18 1.84 65.79 73.00 2 0 18.01-999 ?-999 ?-999 ? C1 EDO A 116 mSER.E 91 -1.10 67.14 74.18 -1.46 66.37 73.64 -3.27 67.88 75.00 -4.26 68.10 74.30 -1.90 68.32 74.55 -2.07 69.27 73.36 2 0 21.34-999 ?-999 ?-999 ? C1 EDO A 116 mPRO.E 92 -3.35 67.27 76.18 -2.52 67.30 76.74 -5.73 67.58 76.83 -5.50 68.74 77.17 -4.59 66.61 76.56 -4.24 65.86 77.84 3 0 22.57-999 ?-999 ?-999 ? C1 EDO A 116 mLYS.E 93 -6.95 67.07 76.67 -6.95 66.13 76.34 -8.28 68.12 78.42 -7.56 67.53 79.23 -8.17 67.82 76.94 -9.40 67.04 76.46 2 0 26.20-999 ?-999 ?-999 ? O1 EDO A 116 mGLU.E 94 -9.18 69.04 78.78 -9.75 69.35 78.02 -9.62 68.39 81.13 -10.51 67.58 80.89 -9.32 69.53 80.15 -10.41 70.61 80.26 2 0 27.47-999 ?-999 ?-999 ? O1 EDO A 116 mGLY.E 95 -8.87 68.35 82.23 -8.20 69.09 82.29 -7.96 66.23 83.18 -7.74 65.53 84.16 -9.02 67.31 83.24-999.99-999.99-999.99 1 0 26.34-999 ?-999 ?-999 ? O1 EDO A 116 mLEU~E 96 -7.30 66.10 82.03 -7.55 66.78 81.35 -4.87 65.57 81.70 -4.00 64.87 81.20 -6.31 65.04 81.82 -6.69 64.24 80.57 3 0 23.02-999 ?-999 ?-999 ? O1 EDO A 116 mGLU~E 97 -4.61 66.78 82.19 -5.38 67.20 82.67 -2.18 66.65 82.74 -1.01 66.82 82.42 -3.29 67.40 82.03 -3.31 68.85 82.52 2 0 21.04-999 ?-999 ?-999 ? O1 EDO A 116 mALA~E 98 -2.55 65.83 83.72 -3.54 65.81 83.87 -0.74 64.09 83.60 0.41 63.79 83.94 -1.58 65.04 84.48 -2.29 64.23 85.58 2 0 18.69-999 ?-999 ?-999 ? O1 EDO A 116 mILE~E 99 -1.32 63.61 82.49 -2.26 63.93 82.34 -0.06 63.39 80.32 0.28 62.74 79.35 -0.62 62.70 81.57 -1.50 61.50 81.15 3 0 16.92-999 ?-999 ?-999 ? O1 EDO A 116 mALA~E 100 0.03 64.72 80.35 -0.27 65.14 81.21 1.95 65.01 78.89 2.82 65.09 79.73 0.53 65.46 79.21 0.50 66.96 79.51 2 0 17.00-999 ?-999 ?-999 ? O1 EDO A 116 mGLY.E 101 2.15 64.50 77.67 1.33 64.43 77.11 3.90 62.70 77.67 4.94 62.19 77.22 3.49 64.10 77.24-999.99-999.99-999.99 1 0 14.18-999 ?-999 ?-999 ? C1 EDO A 116 mTYR.E 102 3.10 62.06 78.52 2.28 62.57 78.78 3.23 59.70 77.89 2.35 59.88 77.05 3.44 60.72 79.00 2.60 60.32 80.22 3 0 12.89-999 ?-999 ?-999 ? O1 EDO A 116 mLEU.E 103 4.01 58.63 77.91 4.68 58.61 78.65 3.16 56.35 77.47 3.32 55.98 78.63 3.90 57.57 76.92 5.29 57.11 76.50 3 0 12.50-999 ?-999 ?-999 ? C2 EDO A 116 mALA^E 104 2.34 55.74 76.61 2.23 56.25 75.76 2.06 53.52 75.74 2.54 53.99 74.69 1.68 54.45 76.88 0.15 54.61 76.96 2 0 14.25-999 ?-999 ?-999 ? C2 EDO E 117 mPHE^E 105 1.88 52.20 75.94 1.32 51.97 76.73 1.55 50.06 74.60 0.82 49.49 75.37 2.46 51.21 75.04 3.74 50.65 75.68 3 0 14.20-999 ?-999 ?-999 ? C2 EDO E 117 mALA.E 106 1.64 49.71 73.33 2.27 50.28 72.80 1.38 47.27 73.35 2.59 46.94 73.24 0.88 48.60 72.77 0.99 48.59 71.24 2 0 17.10-999 ?-999 ?-999 ? C2 EDO E 117 mPRO.E 107 0.47 46.50 73.97 -0.46 46.86 73.95 1.20 44.09 73.66 1.83 43.12 74.08 0.83 45.24 74.62 -0.42 44.90 75.42 3 0 17.47-999 ?-999 ?-999 ? C2 EDO E 117 mASP.E 108 0.83 44.22 72.39 0.34 45.06 72.18 2.64 42.97 71.24 3.06 41.91 70.79 1.14 43.17 71.41 0.51 43.42 70.03 2 0 19.61-999 ?-999 ?-999 ? C2 EDO E 117 mCYH.E 109 3.44 43.97 71.58 2.96 44.77 71.95 5.76 44.54 72.48 6.97 44.69 72.31 4.90 43.87 71.40 5.29 44.46 70.06 2 0 16.76-999 ?-999 ?-999 ? C2 EDO E 117 mTHR.E 110 5.14 44.94 73.58 4.14 44.89 73.52 5.22 44.74 75.97 4.11 44.23 75.88 5.85 45.41 74.75 5.70 46.92 74.92 2 0 13.50-999 ?-999 ?-999 ? C2 EDO E 117 mLYS^E 111 5.95 44.73 77.08 6.90 45.02 76.95 5.57 45.48 79.36 6.63 46.11 79.46 5.41 44.33 78.36 6.04 43.03 78.90 2 0 13.18-999 ?-999 ?-999 ? C2 EDO E 117 mVAL^E 112 4.50 45.73 80.09 3.72 45.13 79.88 4.00 46.08 82.37 3.16 45.19 82.34 4.43 46.77 81.10 3.44 47.84 80.64 3 0 12.25-999 ?-999 ?-999 ? C2 EDO E 117 mGLY^E 113 4.59 46.47 83.50 5.24 47.22 83.39 4.98 46.39 85.97 6.00 47.07 85.83 4.26 45.81 84.76-999.99-999.99-999.99 1 0 10.17-999 ?-999 ?-999 ? O2 EDO E 116 mGLN^E 114 4.45 46.11 87.15 3.61 45.57 87.11 6.20 45.62 88.74 6.08 44.39 88.61 5.06 46.56 88.39 4.01 46.62 89.50 2 0 7.50-999 ?-999 ?-999 ? O2 EDO E 116 mTYR.E 115 7.30 46.21 89.19 7.24 47.21 89.22 8.24 44.72 90.89 7.68 45.28 91.82 8.49 45.44 89.59 9.69 46.37 89.80 3 0 -4.72-999 ?-999 ?-999 ? O1 EDO E 116s