HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-OCT-08 3ERV COMPND PUTATIVE C39-LIKE PEPTIDASE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; SOURCE 3 ORGANISM_COMMON: ANTHRAX,ANTHRAX BACTERIUM; SOURCE 4 ORGANISM_TAXID: 1392; SOURCE 5 GENE: BA_0574, GBAA0574; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,M.RUTTER,K.T.BAIN,M.IIZUKA,S.OZYURT,S.WASSERMAN, AUTHOR 2 J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER AUTHOR 3 FOR STRUCTURAL GENOMICS (NYSGXRC) HET EDO A 1 4 HET EDO A 3 4 SITE 1 AC1 6 GLY A 85 LYS A 99 GLY A 117 ASN A 118 SITE 1 AC2 6 SER A 57 ASN A 58 VAL A 59 GLU A 67 mASP.A 51 61.73 68.25 -17.13 62.01 68.30 -18.09 61.69 66.85 -15.01 61.68 65.79 -15.66 61.30 68.18 -15.68 59.79 68.39 -15.56 2 0 22.74-999 ?-999 ?-999 ? O1 EDO A 3 mGLU.A 52 62.00 66.90 -13.71 61.82 67.79 -13.30 61.61 64.53 -12.82 60.61 64.57 -12.08 62.56 65.75 -12.97 63.07 66.20 -11.59 2 0 19.98-999 ?-999 ?-999 ? O1 EDO A 3 mLYS.A 53 61.94 63.46 -13.55 62.66 63.61 -14.22 62.09 61.23 -12.46 63.20 60.85 -12.82 61.27 62.18 -13.36 60.98 61.47 -14.68 2 0 16.47-999 ?-999 ?-999 ? O1 EDO A 3 mVAL^A 54 61.52 60.84 -11.33 60.62 61.24 -11.14 61.41 58.60 -10.31 60.19 58.64 -10.08 62.20 59.90 -10.46 62.45 60.53 -9.09 3 0 14.11-999 ?-999 ?-999 ? O1 EDO A 3 mILE^A 55 62.10 57.47 -10.45 63.04 57.58 -10.77 62.44 55.13 -9.60 63.53 54.92 -10.14 61.48 56.18 -10.16 60.76 55.60 -11.38 3 0 10.46-999 ?-999 ?-999 ? O1 EDO A 3 mLEU.A 56 62.01 54.48 -8.51 61.11 54.77 -8.19 62.22 52.13 -8.39 61.45 51.41 -7.72 62.78 53.44 -7.85 62.58 53.54 -6.33 3 0 8.48-999 ?-999 ?-999 ? O1 EDO A 3 mSER.A 57 62.63 51.83 -9.62 63.40 52.36 -9.97 62.39 49.39 -9.91 61.80 48.40 -10.32 61.97 50.79 -10.38 62.25 51.01 -11.88 2 0 -5.09-999 ?-999 ?-999 ? O1 EDO A 3s mASN.A 58 63.37 49.29 -9.01 63.78 50.16 -8.73 63.25 47.60 -7.11 63.69 46.58 -6.50 63.75 47.96 -8.50 65.26 47.67 -8.69 2 0 -4.06-999 ?-999 ?-999 ? O1 EDO A 3s mVAL.A 59 62.33 48.42 -6.63 62.23 49.27 -7.15 60.86 46.75 -5.82 60.21 46.65 -6.86 61.55 48.07 -5.45 60.49 49.21 -5.11 3 0 -5.02-999 ?-999 ?-999 ? C2 EDO A 3s mPRO.A 60 61.01 45.72 -4.96 61.53 45.94 -4.14 58.89 44.46 -5.42 58.24 45.31 -4.86 60.42 44.40 -5.26 60.79 43.54 -4.02 3 0 3.92-999 ?-999 ?-999 ? O2 EDO A 3 mPHE.A 61 58.31 43.55 -6.20 58.94 42.86 -6.59 56.29 42.35 -5.80 56.73 41.22 -6.05 56.89 43.57 -6.46 56.62 43.63 -8.01 3 0 5.05-999 ?-999 ?-999 ? O2 EDO A 3 mILE.A 62 55.30 42.58 -4.93 55.15 43.55 -4.77 52.98 41.80 -4.41 52.53 42.96 -4.38 54.50 41.52 -4.28 54.87 41.37 -2.77 3 0 8.54-999 ?-999 ?-999 ? O2 EDO A 3 mGLN.A 63 52.20 40.73 -4.53 52.70 39.86 -4.59 50.22 40.28 -3.26 50.76 39.31 -2.76 50.75 40.81 -4.59 50.24 39.93 -5.75 2 0 11.75-999 ?-999 ?-999 ? O2 EDO A 3 mGLN.A 64 49.16 40.90 -2.70 48.83 41.72 -3.18 47.84 39.03 -1.68 47.91 38.15 -0.82 48.57 40.38 -1.46 47.64 41.40 -0.79 2 0 13.91-999 ?-999 ?-999 ? O1 EDO A 1 mLEU.A 65 47.15 38.89 -2.82 47.20 39.68 -3.44 47.32 36.66 -3.69 48.32 37.04 -4.29 46.39 37.67 -3.11 45.26 37.92 -4.14 3 0 14.88-999 ?-999 ?-999 ? C1 EDO A 1 mPRO.A 66 47.00 35.37 -3.54 47.72 34.75 -3.86 45.69 34.80 -1.40 44.60 34.74 -0.84 45.74 34.91 -2.95 45.60 33.50 -3.55 3 0 14.91-999 ?-999 ?-999 ? C1 EDO A 1 mGLU.A 67 46.85 34.75 -0.73 47.65 34.91 -1.31 46.26 35.52 1.67 45.74 35.16 2.71 46.92 34.50 0.72 48.38 34.32 1.13 2 0 -11.78-999 ?-999 ?-999 ? C1 EDO A 1s mLEU.A 68 46.25 36.79 1.30 46.54 36.94 0.36 44.76 38.71 1.61 45.09 39.67 0.92 45.83 37.86 2.23 47.02 38.76 2.60 3 0 9.53-999 ?-999 ?-999 ? C1 EDO A 1 mASP.A 69 43.49 38.36 1.85 43.38 37.57 2.45 42.45 40.57 1.68 42.18 41.48 0.88 42.37 39.13 1.25 40.99 38.57 1.65 2 0 10.21-999 ?-999 ?-999 ? O1 EDO A 1 mARG.A 70 42.88 40.80 2.93 43.08 39.99 3.50 44.49 42.50 3.71 44.77 43.14 4.74 43.04 42.16 3.39 42.16 42.48 4.60 2 0 8.52-999 ?-999 ?-999 ? O1 EDO A 1 mGLY~A 71 45.41 42.10 2.85 45.06 41.64 2.03 47.52 43.49 2.45 48.74 43.48 2.38 46.81 42.32 3.12-999.99-999.99-999.99 1 0 9.45-999 ?-999 ?-999 ? O1 EDO A 1 mCYH~A 72 46.81 44.51 1.98 45.82 44.44 2.15 48.50 46.37 2.13 49.59 46.67 1.67 47.47 45.62 1.26 46.46 46.61 0.64 2 0 12.62-999 ?-999 ?-999 ? O1 EDO A 1 mGLU~A 73 48.17 46.70 3.38 47.24 46.47 3.66 50.44 46.51 4.55 51.60 47.00 4.42 49.19 47.35 4.24 48.56 47.82 5.55 2 0 12.23-999 ?-999 ?-999 ? O1 EDO A 1 mVAL~A 74 50.24 45.27 4.97 49.29 44.97 5.03 52.20 44.07 4.03 53.42 43.84 4.08 51.41 44.45 5.29 51.09 43.19 6.15 3 0 11.31-999 ?-999 ?-999 ? O1 EDO A 1 mTHR~A 75 51.51 43.97 2.90 50.53 44.16 2.99 53.05 44.75 1.13 54.17 44.49 0.67 52.19 43.60 1.65 51.19 43.08 0.57 2 0 13.81-999 ?-999 ?-999 ? O1 EDO A 1 mSER~A 76 52.53 46.00 1.18 51.57 46.03 1.45 54.51 47.40 1.82 55.64 47.76 1.41 53.31 47.22 0.87 52.43 48.48 0.97 2 0 13.03-999 ?-999 ?-999 ? C2 EDO A 3 mLEU~A 77 54.25 47.16 3.09 53.29 46.98 3.31 56.35 46.11 3.74 57.52 46.42 3.84 55.28 47.17 4.07 54.73 46.99 5.50 3 0 14.80-999 ?-999 ?-999 ? O2 EDO A 3 mALA~A 78 55.94 44.91 3.34 54.95 44.77 3.32 57.86 44.31 1.81 59.09 44.23 1.92 56.91 43.89 2.95 56.19 42.53 2.66 2 0 12.75-999 ?-999 ?-999 ? O2 EDO A 3 mMET~A 79 57.29 44.87 0.75 56.30 44.85 0.79 59.09 46.50 0.12 60.26 46.51 -0.31 58.08 45.44 -0.36 57.15 46.08 -1.42 2 0 9.39-999 ?-999 ?-999 ? O2 EDO A 3 mMET~A 80 58.64 47.40 1.00 57.67 47.28 1.24 60.64 47.86 2.35 61.82 48.22 2.14 59.50 48.45 1.55 58.68 49.42 2.46 2 0 11.60-999 ?-999 ?-999 ? C2 EDO A 3 mLEU~A 81 60.29 46.96 3.28 59.30 46.80 3.34 62.35 45.48 3.31 63.55 45.56 3.60 61.30 46.28 4.12 60.60 45.34 5.11 3 0 13.41-999 ?-999 ?-999 ? O2 EDO A 3 mGLN~A 82 61.90 44.68 2.35 60.90 44.59 2.34 63.77 44.94 0.71 64.98 44.67 0.68 62.79 44.00 1.40 61.99 43.22 0.34 2 0 10.56-999 ?-999 ?-999 ? O2 EDO A 3 mTYR~A 83 63.25 46.02 0.12 62.26 46.10 0.17 65.13 47.62 0.44 66.25 47.92 0.09 64.14 46.99 -0.54 63.33 48.14 -1.12 3 0 9.55-999 ?-999 ?-999 ? O2 EDO A 3 mALA~A 84 64.69 47.81 1.68 63.72 47.61 1.81 66.65 47.26 3.16 67.52 47.58 3.96 65.60 48.30 2.72 64.80 48.81 3.91 2 0 13.35-999 ?-999 ?-999 ? O2 EDO A 3 mGLY.A 85 66.57 46.02 2.65 65.81 45.83 2.04 67.11 43.96 4.00 67.90 43.10 4.39 67.57 45.03 3.01-999.99-999.99-999.99 1 0 -13.68-999 ?-999 ?-999 ? O2 EDO A 3s mILE.A 86 65.84 43.98 4.40 65.27 44.69 3.98 64.80 41.75 4.67 64.02 41.89 3.71 65.36 43.00 5.38 64.24 43.60 6.29 3 0 15.02-999 ?-999 ?-999 ? O2 EDO A 3 mTHR.A 87 65.18 40.56 5.14 65.93 40.58 5.81 63.17 39.20 5.43 63.13 39.01 6.64 64.53 39.33 4.69 65.39 38.08 5.00 2 0 14.80-999 ?-999 ?-999 ? O2 EDO A 3 mVAL.A 88 62.07 39.31 4.72 62.20 39.49 3.74 59.72 38.96 4.30 59.93 39.33 3.15 60.79 39.18 5.38 60.47 40.44 6.26 3 0 15.13-999 ?-999 ?-999 ? O2 EDO A 3 mASP~A 89 58.64 38.29 4.64 58.63 37.92 5.57 56.26 38.66 4.26 56.15 38.86 5.47 57.57 38.16 3.66 57.42 36.72 3.19 2 0 14.36-999 ?-999 ?-999 ? O2 EDO A 3 mLYS~A 90 55.26 38.85 3.40 55.49 38.61 2.46 53.24 38.48 4.84 52.45 39.02 5.61 53.97 39.35 3.79 53.09 39.53 2.56 2 0 13.02-999 ?-999 ?-999 ? C1 EDO A 1 mMET~A 91 53.46 37.16 4.85 54.12 36.84 4.17 53.31 36.49 7.23 52.56 36.44 8.22 52.79 36.28 5.81 52.94 34.79 5.40 2 0 10.95-999 ?-999 ?-999 ? C1 EDO A 1 mLYS~A 92 54.61 36.70 7.37 55.14 36.67 6.52 54.62 38.31 9.21 54.25 38.45 10.36 55.15 36.97 8.70 56.70 36.95 8.66 2 0 11.95-999 ?-999 ?-999 ? C1 EDO A 1 mLEU~A 93 54.56 39.29 8.33 54.86 39.05 7.41 52.59 40.58 9.08 52.12 41.30 10.00 54.09 40.61 8.73 54.35 41.66 7.62 3 0 11.10-999 ?-999 ?-999 ? O1 EDO A 1 mALA~A 94 51.86 39.75 8.33 52.36 39.28 7.60 50.18 38.95 9.97 49.18 39.26 10.62 50.44 39.58 8.59 49.80 38.75 7.52 2 0 7.58-999 ?-999 ?-999 ? O1 EDO A 1 mASN~A 95 51.06 38.06 10.41 51.82 37.82 9.80 51.32 38.49 12.80 50.76 38.51 13.90 50.88 37.51 11.72 51.63 36.18 11.86 2 0 7.32-999 ?-999 ?-999 ? C1 EDO A 1 mGLU~A 96 52.33 39.31 12.50 52.62 39.26 11.54 52.26 41.51 13.75 52.43 42.10 14.81 52.94 40.19 13.50 54.44 40.39 13.19 2 0 9.81-999 ?-999 ?-999 ? O1 EDO A 1 mILE~A 97 51.51 42.01 12.77 51.48 41.45 11.94 49.89 43.15 14.12 49.24 42.14 14.33 50.82 43.25 12.92 50.03 43.67 11.64 3 0 8.53-999 ?-999 ?-999 ? O1 EDO A 1 mLYS.A 98 49.88 44.20 14.93 50.51 44.93 14.69 47.53 44.19 15.57 47.19 44.83 14.56 48.98 44.23 16.09 49.27 45.48 16.91 2 0 8.79-999 ?-999 ?-999 ? O1 EDO A 1 mLYS^A 99 46.69 43.41 16.23 47.09 42.93 17.01 44.31 43.74 16.87 44.58 43.58 18.07 45.31 43.28 15.80 45.03 41.80 15.46 2 0 -6.22-999 ?-999 ?-999 ? O1 EDO A 1s mVAL^A 100 43.17 44.23 16.41 43.16 44.42 15.43 40.76 43.82 16.76 40.61 43.61 15.56 42.02 44.48 17.30 41.79 45.99 17.54 3 0 7.95-999 ?-999 ?-999 ? O1 EDO A 1 mASP.A 101 39.86 43.45 17.64 40.10 43.61 18.60 37.82 43.83 16.33 37.84 45.03 16.59 38.61 42.85 17.20 37.77 42.45 18.39 2 0 8.10-999 ?-999 ?-999 ? O2 EDO A 1 mPHE.A 102 37.13 43.29 15.32 37.30 42.31 15.19 35.11 44.79 15.32 34.84 45.98 15.15 36.22 44.08 14.48 35.54 43.20 13.43 3 0 9.00-999 ?-999 ?-999 ? O2 EDO A 1 mMET^A 103 34.51 44.03 16.23 34.84 43.09 16.24 33.58 43.75 18.42 33.69 42.52 18.40 33.47 44.53 17.11 32.09 44.27 16.50 2 0 11.93-999 ?-999 ?-999 ? O2 EDO A 1 mASN^A 104 33.54 44.44 19.54 33.48 45.43 19.40 32.83 44.63 21.88 33.12 45.81 22.04 33.58 43.80 20.84 35.02 43.65 21.30 2 0 13.43-999 ?-999 ?-999 ? O2 EDO A 1 mASP.A 105 31.84 44.03 22.57 31.66 43.08 22.30 30.38 45.98 22.99 30.30 47.04 23.59 31.10 44.77 23.62 32.13 45.25 24.66 2 0 17.17-999 ?-999 ?-999 ? O2 EDO A 1 mGLY.A 106 29.92 45.82 21.76 30.08 44.91 21.37 30.15 47.98 20.50 29.67 48.91 19.84 29.26 46.88 21.03-999.99-999.99-999.99 1 0 17.91-999 ?-999 ?-999 ? O2 EDO A 1 mVAL^A 107 31.45 47.89 20.77 31.70 47.11 21.34 33.21 48.37 19.02 33.73 47.26 19.07 32.39 48.90 20.25 33.37 49.29 21.37 3 0 16.88-999 ?-999 ?-999 ? O2 EDO A 1 mARG^A 108 33.28 49.15 17.93 32.67 49.95 17.97 35.65 49.08 17.07 36.04 50.01 17.81 34.16 48.85 16.80 33.79 49.71 15.60 2 0 14.33-999 ?-999 ?-999 ? O1 EDO A 1 mGLY.A 109 36.48 48.25 16.42 36.03 47.55 15.87 38.43 49.62 15.85 37.85 50.07 14.84 37.94 48.37 16.53-999.99-999.99-999.99 1 0 11.75-999 ?-999 ?-999 ? O1 EDO A 1 mASN.A 110 39.51 50.17 16.39 39.84 49.69 17.20 41.39 50.99 15.04 42.31 50.32 15.56 40.16 51.36 15.86 40.60 52.27 17.02 2 0 13.24-999 ?-999 ?-999 ? O1 EDO A 1 mPRO.A 111 41.43 51.41 13.76 40.65 51.95 13.44 43.89 51.76 13.37 45.01 51.41 12.91 42.62 51.02 12.95 42.24 51.38 11.51 3 0 11.83-999 ?-999 ?-999 ? O1 EDO A 1 mASN.A 112 43.72 52.80 14.21 42.78 53.09 14.34 45.38 52.59 16.02 46.50 52.82 16.49 44.84 53.42 14.86 44.51 54.85 15.31 2 0 14.59-999 ?-999 ?-999 ? O1 EDO A 1 mGLU.A 113 44.61 51.61 16.48 43.72 51.53 16.04 45.72 49.42 17.02 46.75 48.96 17.51 45.10 50.74 17.55 44.03 50.46 18.57 2 0 13.08-999 ?-999 ?-999 ? O1 EDO A 1 mGLY.A 114 45.12 48.85 16.00 44.28 49.31 15.71 44.95 47.39 14.07 43.99 48.12 13.71 45.67 47.66 15.38-999.99-999.99-999.99 1 0 9.51-999 ?-999 ?-999 ? O1 EDO A 1 mPHE^A 115 45.36 46.31 13.39 46.20 45.87 13.71 43.20 45.44 12.72 43.06 44.62 13.63 44.58 45.86 12.25 45.28 44.69 11.49 3 0 6.70-999 ?-999 ?-999 ? O1 EDO A 1 mVAL^A 116 42.16 45.96 12.07 42.40 46.50 11.27 40.14 44.48 11.87 39.83 44.51 10.65 40.77 45.70 12.55 39.80 46.95 12.35 3 0 7.00-999 ?-999 ?-999 ? O1 EDO A 1 mGLY.A 117 39.94 43.42 12.65 40.25 43.49 13.60 40.27 41.34 11.37 41.45 41.18 11.77 39.32 42.26 12.13-999.99-999.99-999.99 1 0 -5.08-999 ?-999 ?-999 ? O1 EDO A 1s mASN.A 118 39.76 40.75 10.30 38.92 41.17 9.96 41.25 39.96 8.47 40.77 40.45 7.46 40.38 39.58 9.66 39.31 38.57 9.28 2 0 -3.49-999 ?-999 ?-999 ? O1 EDO A 1s mILE.A 119 42.57 39.83 8.65 42.84 39.51 9.56 43.52 39.06 6.45 43.89 39.36 5.32 43.52 40.12 7.59 44.94 40.28 8.19 3 0 -3.90-999 ?-999 ?-999 ? O1 EDO A 1s mTYR.A 120 43.07 37.84 6.75 42.60 37.79 7.63 42.07 36.49 4.90 42.29 36.21 3.70 43.24 36.69 5.88 43.34 35.39 6.71 3 0 -5.76-999 ?-999 ?-999 ? C1 EDO A 1s mTHR.A 121 40.85 36.57 5.41 40.80 36.90 6.35 38.50 37.18 4.56 38.02 37.58 5.61 39.69 36.19 4.58 39.18 34.77 4.89 2 0 7.93-999 ?-999 ?-999 ? O2 EDO A 1 mPHE.A 122 38.02 37.50 3.35 38.57 37.12 2.60 35.60 37.61 3.77 34.59 38.22 4.09 36.81 38.31 3.13 36.56 38.51 1.62 3 0 10.30-999 ?-999 ?-999 ? O2 EDO A 1 mSER.A 123 35.70 36.32 3.99 36.56 35.90 3.73 34.32 36.03 6.03 33.34 35.61 6.62 34.55 35.64 4.58 34.70 34.12 4.47 2 0 10.41-999 ?-999 ?-999 ? O2 EDO A 1 mGLU.A 124 35.21 36.83 6.63 36.03 37.02 6.08 35.10 38.85 7.87 35.71 39.32 6.92 34.97 37.37 7.98 36.02 36.84 8.96 2 0 7.75-999 ?-999 ?-999 ? O2 EDO A 1 mSER.A 125 34.50 39.59 8.81 33.98 39.06 9.47 36.04 41.53 9.04 36.77 40.94 9.83 34.62 41.06 8.82 33.78 41.65 9.97 2 0 8.60-999 ?-999 ?-999 ? O2 EDO A 1 mGLY.A 126 36.40 42.65 8.41 35.72 43.01 7.78 37.80 44.59 7.91 36.97 44.91 7.03 37.69 43.29 8.65-999.99-999.99-999.99 1 0 7.48-999 ?-999 ?-999 ? O1 EDO A 1 mTYR.A 127 38.79 45.39 8.25 39.40 45.07 8.98 40.42 46.83 7.10 40.74 46.55 5.94 38.96 46.64 7.58 38.49 47.78 8.52 3 0 9.38-999 ?-999 ?-999 ? O1 EDO A 1 mGLY.A 128 41.32 47.24 8.01 40.96 47.31 8.94 43.37 48.10 8.87 42.85 47.93 9.99 42.71 47.55 7.63-999.99-999.99-999.99 1 0 9.09-999 ?-999 ?-999 ? O1 EDO A 1 mVAL.A 129 44.49 48.77 8.68 44.74 48.92 7.73 45.87 50.58 9.36 46.17 50.76 8.18 45.28 49.25 9.81 46.40 48.24 10.21 3 0 10.24-999 ?-999 ?-999 ? O1 EDO A 1 mTYR~A 130 46.01 51.52 10.28 45.75 51.25 11.21 47.99 52.97 10.27 48.64 52.01 10.64 46.49 52.84 9.93 45.62 53.93 10.58 3 0 13.95-999 ?-999 ?-999 ? O1 EDO A 1 mHIS~A 131 48.52 54.18 10.15 47.87 54.92 10.01 50.61 54.01 11.57 51.73 53.53 11.59 49.94 54.38 10.20 50.27 55.82 9.81 3 0 16.46-999 ?-999 ?-999 ? O1 EDO A 1 mGLY~A 132 49.93 54.22 12.69 48.99 54.53 12.57 51.13 52.55 14.18 52.35 52.28 14.31 50.61 53.98 14.00-999.99-999.99-999.99 1 0 16.54-999 ?-999 ?-999 ? O1 EDO A 1 mPRO~A 133 50.21 51.59 14.19 49.28 51.95 14.08 51.38 49.71 13.18 52.30 48.91 13.34 50.51 50.16 14.35 49.10 49.50 14.26 3 0 13.29-999 ?-999 ?-999 ? O1 EDO A 1 mLEU~A 134 51.11 50.24 12.00 50.36 50.90 11.96 53.37 50.30 11.08 54.30 49.55 10.76 51.91 49.85 10.88 51.31 50.38 9.58 3 0 13.55-999 ?-999 ?-999 ? O1 EDO A 1 mPHE~A 135 53.56 51.52 11.59 52.72 52.05 11.70 55.58 51.18 13.05 56.78 50.89 12.97 54.88 52.03 11.96 54.79 53.49 12.43 3 0 17.14-999 ?-999 ?-999 ? O1 EDO A 1 mGLN~A 136 54.83 50.77 14.06 53.88 51.08 14.06 55.97 48.65 14.47 57.02 48.15 14.89 55.42 49.93 15.08 54.42 49.58 16.19 2 0 16.45-999 ?-999 ?-999 ? O1 EDO A 1 mLEU~A 137 55.27 48.10 13.47 54.46 48.60 13.17 57.01 47.15 12.12 57.94 46.34 12.14 55.73 46.86 12.88 54.66 46.23 11.96 3 0 14.53-999 ?-999 ?-999 ? O1 EDO A 1 mALA~A 138 57.05 48.29 11.42 56.23 48.86 11.48 59.48 48.75 11.55 60.59 48.34 11.17 58.24 48.64 10.63 58.04 49.99 9.87 2 0 17.54-999 ?-999 ?-999 ? O1 EDO A 1 mLYS~A 139 59.26 49.35 12.72 58.33 49.68 12.83 60.87 48.20 14.29 62.02 48.15 14.68 60.33 49.52 13.73 59.80 50.34 14.90 2 0 19.90-999 ?-999 ?-999 ? O1 EDO A 1 mLYS~A 140 60.05 47.15 14.33 59.11 47.33 14.05 61.72 45.47 13.87 62.72 44.91 14.34 60.52 45.86 14.75 59.42 44.79 14.61 2 0 18.63-999 ?-999 ?-999 ? O1 EDO A 1 mTYR~A 141 61.62 45.79 12.59 60.82 46.35 12.35 63.69 46.42 11.33 64.79 46.09 10.93 62.62 45.35 11.63 61.93 44.94 10.32 3 0 20.15-999 ?-999 ?-999 ? O1 EDO A 1 mLEU~A 142 63.33 47.69 11.49 62.38 47.80 11.77 64.23 49.77 12.51 63.80 50.93 12.40 64.26 48.80 11.28 63.87 49.56 10.01 3 0 21.16-999 ?-999 ?-999 ? O2 EDO A 3 mPRO.A 143 64.65 49.26 13.68 65.07 48.36 13.64 65.13 51.43 14.84 64.64 52.39 15.43 64.48 50.07 14.91 65.12 49.21 16.01 3 0 23.92-999 ?-999 ?-999 ? O1 EDO A 1 mASN.A 144 66.19 51.54 14.06 66.45 50.72 13.56 66.74 53.60 12.69 67.27 54.71 12.58 66.89 52.82 13.99 68.36 52.55 14.31 2 0 25.39-999 ?-999 ?-999 ? C2 EDO A 3 mLYS.A 145 66.00 53.04 11.72 65.63 52.15 11.95 64.35 54.02 10.02 64.07 54.89 9.21 65.80 53.72 10.41 66.43 52.90 9.28 2 0 22.19-999 ?-999 ?-999 ? C2 EDO A 3 mALA^A 146 63.41 53.26 10.56 63.74 52.59 11.23 61.54 54.84 10.65 61.93 55.31 11.75 62.01 53.44 10.18 61.16 52.33 10.77 2 0 21.36-999 ?-999 ?-999 ? C2 EDO A 3 mVAL^A 147 60.77 55.52 9.80 60.59 55.06 8.93 58.74 56.93 9.75 58.30 56.34 8.75 60.23 56.85 10.13 61.00 57.99 9.38 3 0 22.85-999 ?-999 ?-999 ? C2 EDO A 3 mASP^A 148 57.97 57.63 10.57 58.43 57.97 11.39 56.44 59.29 9.71 56.68 60.29 10.41 56.57 57.87 10.27 55.75 57.76 11.55 2 0 22.78-999 ?-999 ?-999 ? O1 EDO A 1 mLEU.A 149 56.11 59.40 8.43 55.92 58.54 7.95 54.60 61.18 7.82 54.26 62.06 7.05 56.03 60.70 7.83 56.57 60.67 6.39 3 0 23.81-999 ?-999 ?-999 ? C2 EDO A 3 mTHR.A 150 53.75 60.62 8.66 54.16 59.94 9.27 52.13 62.49 9.00 52.72 62.96 9.94 52.32 61.01 8.63 51.53 60.09 9.55 2 0 23.62-999 ?-999 ?-999 ? O1 EDO A 1 mGLY.A 151 51.33 63.22 8.22 50.91 62.72 7.47 52.12 65.59 7.80 51.91 66.79 7.79 51.14 64.65 8.49-999.99-999.99-999.99 1 0 26.65-999 ?-999 ?-999 ? O1 EDO A 1 mLYS.A 152 53.22 65.08 7.25 53.31 64.09 7.34 53.54 66.21 5.25 52.49 65.66 4.96 54.18 65.93 6.57 55.49 65.17 6.33 2 0 27.14-999 ?-999 ?-999 ? C2 EDO A 3 mSER~A 153 54.19 67.01 4.41 55.09 67.32 4.74 54.00 66.41 2.04 55.02 65.75 2.14 53.62 67.39 3.13 54.09 68.81 2.73 2 0 26.63-999 ?-999 ?-999 ? C2 EDO A 3 mILE~A 154 53.22 66.35 0.97 52.41 66.93 1.02 55.03 65.69 -0.61 55.71 64.74 -1.03 53.56 65.49 -0.16 52.56 65.68 -1.34 3 0 23.60-999 ?-999 ?-999 ? C2 EDO A 3 mGLU~A 155 55.53 66.91 -0.49 54.95 67.57 -0.02 57.93 66.46 -0.26 58.94 66.08 -0.83 56.85 67.21 -1.02 57.14 68.71 -0.95 2 0 24.02-999 ?-999 ?-999 ? C2 EDO A 3 mGLU~A 156 57.73 66.33 1.04 56.95 66.85 1.39 58.64 64.08 1.33 59.71 63.46 1.33 58.57 65.51 1.88 57.97 65.43 3.29 2 0 23.47-999 ?-999 ?-999 ? C2 EDO A 3 mLEU~A 157 57.49 63.56 0.91 56.70 64.17 0.96 58.26 62.05 -0.86 59.03 61.08 -1.02 57.44 62.18 0.42 56.00 61.69 0.23 3 0 20.05-999 ?-999 ?-999 ? C2 EDO A 3 mTYR~A 158 58.13 63.03 -1.74 57.47 63.73 -1.47 60.41 63.18 -2.70 61.24 62.59 -3.42 58.90 63.05 -2.98 58.40 64.18 -3.90 3 0 19.20-999 ?-999 ?-999 ? C2 EDO A 3 mLYS~A 159 60.77 63.94 -1.67 60.02 64.42 -1.21 62.66 62.67 -0.88 63.77 62.29 -1.26 62.16 64.04 -1.27 62.32 64.99 -0.08 2 0 20.67-999 ?-999 ?-999 ? C2 EDO A 3 mSER~A 160 61.86 61.94 -0.09 61.01 62.40 0.17 62.51 59.71 -0.88 63.54 59.05 -0.96 62.22 60.58 0.34 61.11 59.92 1.16 2 0 18.36-999 ?-999 ?-999 ? C2 EDO A 3 mVAL~A 161 61.58 59.72 -1.83 60.81 60.32 -1.65 62.96 59.32 -3.81 63.76 58.49 -4.28 61.72 58.90 -3.03 60.48 59.07 -3.92 3 0 15.25-999 ?-999 ?-999 ? C2 EDO A 3 mLYS~A 162 63.13 60.62 -3.94 62.44 61.20 -3.51 65.55 60.70 -3.92 66.55 60.34 -4.53 64.28 61.11 -4.69 64.19 62.63 -4.82 2 0 16.88-999 ?-999 ?-999 ? O1 EDO A 3 mALA~A 163 65.51 60.73 -2.59 64.66 61.07 -2.18 66.88 58.75 -1.92 67.89 58.21 -1.46 66.70 60.28 -1.84 66.65 60.75 -0.40 2 0 17.92-999 ?-999 ?-999 ? C2 EDO A 3 mGLY.A 164 65.93 58.05 -2.52 65.12 58.57 -2.80 65.30 55.72 -1.83 65.46 54.49 -1.83 66.11 56.62 -2.75-999.99-999.99-999.99 1 0 14.29-999 ?-999 ?-999 ? C2 EDO A 3 mGLN.A 165 64.45 56.33 -1.00 64.45 57.33 -1.09 62.11 55.65 -0.43 61.50 56.72 -0.32 63.60 55.56 -0.06 63.80 56.00 1.41 2 0 14.31-999 ?-999 ?-999 ? C2 EDO A 3 mPRO.A 166 61.54 54.52 -0.86 62.16 53.74 -0.92 59.23 54.64 0.04 59.72 54.49 1.18 60.11 54.49 -1.22 59.92 53.10 -1.85 3 0 12.52-999 ?-999 ?-999 ? C2 EDO A 3 mVAL^A 167 57.96 54.94 -0.15 57.65 54.88 -1.10 55.80 54.51 0.93 55.13 54.48 -0.09 57.11 55.33 0.97 56.79 56.86 0.88 3 0 15.11-999 ?-999 ?-999 ? C2 EDO A 3 mVAL^A 168 55.45 53.86 2.03 56.12 53.88 2.77 53.10 54.21 2.46 53.25 55.00 3.40 54.19 53.18 2.13 54.25 52.10 3.20 3 0 15.66-999 ?-999 ?-999 ? C2 EDO A 3 mILE^A 169 52.01 54.22 1.68 51.98 53.51 0.97 49.56 54.66 2.03 49.18 53.71 1.34 50.98 55.22 1.91 51.04 56.37 0.87 3 0 18.21-999 ?-999 ?-999 ? C2 EDO A 3 mILE^A 170 48.76 55.22 2.93 49.19 55.90 3.52 46.56 55.80 2.11 46.74 57.00 2.24 47.37 54.81 2.99 46.82 54.85 4.44 3 0 18.07-999 ?-999 ?-999 ? O1 EDO A 1 mTHR^A 171 45.68 55.30 1.24 45.64 54.30 1.24 43.57 55.44 0.13 43.18 54.63 0.96 44.87 56.16 0.37 45.56 56.46 -0.98 2 0 20.19-999 ?-999 ?-999 ? O1 EDO A 1 mASN^A 172 42.88 55.73 -0.98 43.21 56.52 -1.50 41.95 54.27 -2.74 42.73 54.78 -3.53 41.73 54.89 -1.36 40.40 55.66 -1.30 2 0 20.20-999 ?-999 ?-999 ? O1 EDO A 1 mALA.A 173 41.25 53.17 -3.02 40.56 52.94 -2.34 41.41 53.16 -5.58 41.99 52.72 -6.59 41.52 52.39 -4.24 40.64 51.16 -4.25 2 0 20.47-999 ?-999 ?-999 ? O1 EDO A 1 mTHR.A 174 40.69 54.30 -5.59 40.29 54.54 -4.71 41.66 56.10 -7.03 41.81 56.67 -8.11 40.53 55.10 -6.83 39.23 55.97 -6.85 2 0 22.91-999 ?-999 ?-999 ? C2 EDO A 3 mPHE.A 175 42.44 56.33 -5.98 42.23 55.80 -5.16 43.01 58.69 -6.43 43.75 59.50 -7.00 43.52 57.29 -6.07 44.56 56.82 -7.07 3 0 21.56-999 ?-999 ?-999 ? C2 EDO A 3 mALA.A 176 41.76 58.97 -6.08 41.24 58.20 -5.72 40.34 60.60 -5.03 39.87 59.67 -4.35 41.21 60.32 -6.23 40.40 60.45 -7.54 2 0 25.15-999 ?-999 ?-999 ? C2 EDO A 3 mPRO.A 177 40.14 61.90 -4.74 40.57 62.55 -5.36 37.92 61.69 -3.65 37.34 61.50 -4.75 39.34 62.28 -3.57 39.33 63.81 -3.64 3 0 27.72-999 ?-999 ?-999 ? O1 EDO A 1 mLEU.A 178 37.38 61.32 -2.50 37.92 61.51 -1.68 35.12 61.71 -1.99 35.46 62.58 -1.17 36.10 60.69 -2.49 36.08 59.45 -1.59 3 0 26.52-999 ?-999 ?-999 ? O1 EDO A 1 mASP~A 179 33.90 61.59 -2.50 33.83 60.96 -3.28 32.62 61.96 -0.51 32.79 60.81 -0.11 32.78 62.31 -1.98 31.55 61.83 -2.72 2 0 28.65-999 ?-999 ?-999 ? O1 EDO A 1 mGLU~A 180 32.22 62.94 0.28 32.06 63.81 -0.20 31.11 61.64 2.10 31.28 61.05 3.16 32.04 62.77 1.71 31.50 64.06 2.34 2 0 27.80-999 ?-999 ?-999 ? O1 EDO A 1 mASP~A 181 30.12 61.35 1.26 30.13 61.86 0.40 29.62 58.92 1.48 28.98 57.99 1.99 29.12 60.35 1.62 27.81 60.55 0.82 2 0 27.24-999 ?-999 ?-999 ? O1 EDO A 1 mGLU~A 182 30.77 58.76 0.81 31.06 59.58 0.32 32.11 57.08 2.18 32.37 55.91 2.40 31.53 57.50 0.80 32.67 57.57 -0.20 2 0 24.17-999 ?-999 ?-999 ? O1 EDO A 1 mPHE~A 183 32.29 58.01 3.12 32.02 58.93 2.83 31.80 57.28 5.48 30.64 57.69 5.38 32.85 57.67 4.45 33.71 58.80 4.99 3 0 22.28-999 ?-999 ?-999 ? O1 EDO A 1 mTHR^A 184 32.20 56.46 6.44 33.07 56.00 6.24 32.27 56.76 8.85 33.50 56.89 8.76 31.44 56.24 7.68 31.20 54.76 7.99 2 0 21.06-999 ?-999 ?-999 ? O1 EDO A 1 mTHR^A 185 31.60 57.02 9.96 30.60 57.02 9.88 32.03 56.12 12.12 30.89 55.71 12.32 32.30 57.29 11.19 31.87 58.63 11.81 2 0 21.12-999 ?-999 ?-999 ? O1 EDO A 1 mTRP^A 186 33.10 55.54 12.66 33.98 55.90 12.35 33.27 55.09 14.95 34.19 55.92 15.08 32.97 54.48 13.62 34.03 53.41 13.36 3 0 18.54-999 ?-999 ?-999 ? O1 EDO A 1 mGLU^A 187 32.53 54.64 15.95 31.76 54.07 15.66 33.67 53.86 17.94 33.27 52.70 17.91 32.84 54.97 17.34 31.55 55.13 18.14 2 0 19.80-999 ?-999 ?-999 ? O1 EDO A 1 mTHR^A 188 34.81 54.20 18.50 34.98 55.18 18.51 36.01 53.60 20.47 35.59 54.69 20.88 35.72 53.18 19.04 37.02 53.16 18.26 2 0 17.59-999 ?-999 ?-999 ? O1 EDO A 1 mASN.A 189 36.74 52.77 21.23 36.98 51.90 20.79 38.09 54.35 22.60 38.50 54.81 23.65 37.14 53.15 22.58 37.76 51.96 23.33 2 0 18.84-999 ?-999 ?-999 ? O1 EDO A 1 mASN.A 190 38.42 54.88 21.43 37.96 54.50 20.64 38.99 57.05 20.47 39.82 57.67 19.82 39.40 55.96 21.40 40.74 55.41 20.93 2 0 19.81-999 ?-999 ?-999 ? O1 EDO A 1 mGLY^A 191 37.68 57.29 20.41 37.11 56.67 20.94 36.72 57.93 18.24 36.87 56.77 17.87 37.16 58.38 19.61-999.99-999.99-999.99 1 0 21.67-999 ?-999 ?-999 ? O1 EDO A 1 mASP^A 192 36.17 58.86 17.48 36.19 59.78 17.89 36.71 58.44 15.16 37.75 59.10 15.27 35.61 58.57 16.17 34.69 59.70 15.74 2 0 21.31-999 ?-999 ?-999 ? O1 EDO A 1 mVAL^A 193 36.50 57.57 14.20 35.67 57.01 14.29 36.65 57.37 11.81 35.65 56.67 11.73 37.43 57.48 13.11 38.49 56.32 13.29 3 0 19.19-999 ?-999 ?-999 ? O1 EDO A 1 mSER^A 194 37.13 58.08 10.80 37.91 58.67 11.03 37.15 56.86 8.68 38.38 56.74 8.56 36.55 58.01 9.48 36.76 59.32 8.75 2 0 20.00-999 ?-999 ?-999 ? O1 EDO A 1 mILE^A 195 36.26 55.99 8.18 35.31 56.20 8.41 35.87 54.85 6.04 34.81 55.46 5.90 36.63 54.85 7.38 36.38 53.49 8.14 3 0 17.42-999 ?-999 ?-999 ? O1 EDO A 1 mTHR.A 196 36.48 54.24 5.03 37.43 53.98 5.21 36.24 52.60 3.34 37.42 52.29 3.41 35.81 53.98 3.79 36.16 55.02 2.67 2 0 18.18-999 ?-999 ?-999 ? O1 EDO A 1 mTYR.A 197 35.31 51.80 2.82 34.39 52.19 2.77 36.39 50.44 1.05 36.62 49.41 0.46 35.65 50.44 2.38 34.42 49.55 2.35 3 0 16.29-999 ?-999 ?-999 ? O1 EDO A 1 mASN.A 198 36.74 51.63 0.61 36.30 52.36 1.14 39.11 51.95 0.01 40.01 52.15 -0.79 37.64 51.89 -0.50 37.33 53.33 -1.00 2 0 18.24-999 ?-999 ?-999 ? O1 EDO A 1 mGLU^A 199 39.31 51.93 1.33 38.49 51.78 1.87 41.65 51.17 1.19 41.36 50.00 0.97 40.68 52.10 1.89 40.72 51.79 3.41 2 0 16.17-999 ?-999 ?-999 ? O1 EDO A 1 mHIS^A 200 42.82 51.70 0.87 42.93 52.66 1.15 45.26 51.40 0.61 45.48 52.48 1.21 43.84 50.96 0.19 43.63 51.09 -1.33 3 0 16.18-999 ?-999 ?-999 ? O1 EDO A 1 mCYH^A 201 46.26 50.57 0.30 45.99 49.75 -0.21 48.56 50.47 -0.36 48.47 49.35 -0.84 47.62 50.92 0.71 47.95 50.26 2.06 2 0 16.33-999 ?-999 ?-999 ? O1 EDO A 1 mVAL^A 202 49.47 51.35 -0.74 49.47 52.19 -0.19 51.78 51.68 -1.49 51.94 52.39 -0.50 50.40 51.11 -1.85 49.87 51.72 -3.23 3 0 14.34-999 ?-999 ?-999 ? C2 EDO A 3 mVAL^A 203 52.78 51.36 -2.30 52.53 50.71 -3.01 54.33 52.94 -3.21 54.19 52.61 -4.40 54.12 51.90 -2.14 55.26 50.81 -2.27 3 0 12.12-999 ?-999 ?-999 ? C2 EDO A 3 mLEU^A 204 54.66 54.15 -2.78 54.59 54.26 -1.79 56.54 55.03 -4.08 57.46 55.04 -3.24 55.09 55.23 -3.67 54.94 56.60 -2.99 3 0 13.07-999 ?-999 ?-999 ? C2 EDO A 3 mILE^A 205 56.76 54.81 -5.36 55.97 54.87 -5.97 58.63 55.49 -6.82 59.77 55.34 -7.29 58.09 54.51 -5.79 58.19 53.08 -6.38 3 0 10.50-999 ?-999 ?-999 ? C2 EDO A 3 mGLY^A 206 57.84 56.50 -7.17 56.97 56.56 -6.68 57.30 58.54 -8.53 56.15 58.51 -8.09 58.29 57.43 -8.20-999.99-999.99-999.99 1 0 12.65-999 ?-999 ?-999 ? O1 EDO A 3 mTYR^A 207 57.76 59.53 -9.29 58.73 59.44 -9.54 57.46 61.37 -10.92 58.67 61.40 -11.15 56.90 60.65 -9.70 56.76 61.66 -8.55 3 0 15.81-999 ?-999 ?-999 ? O1 EDO A 3 mASP.A 208 56.56 61.93 -11.72 55.62 61.60 -11.58 55.99 64.14 -12.60 55.23 64.26 -11.63 56.95 62.95 -12.70 57.12 62.40 -14.13 2 0 17.91-999 ?-999 ?-999 ? O1 EDO A 3 mGLN.A 209 56.03 65.05 -13.57 56.62 64.83 -14.35 53.74 65.93 -13.42 52.97 66.48 -12.64 55.24 66.26 -13.46 55.57 67.21 -14.62 2 0 21.63-999 ?-999 ?-999 ? O1 EDO A 3 mGLU.A 210 53.35 64.98 -14.26 54.07 64.53 -14.77 51.53 63.44 -13.55 50.34 63.31 -13.24 51.96 64.65 -14.38 51.65 64.37 -15.85 2 0 21.56-999 ?-999 ?-999 ? O1 EDO A 3 mSER^A 211 52.46 62.55 -13.22 53.40 62.84 -13.44 52.81 60.92 -11.28 53.83 61.49 -10.96 52.09 61.25 -12.59 52.33 60.10 -13.58 2 0 18.35-999 ?-999 ?-999 ? C1 EDO A 3 mVAL^A 212 52.25 59.98 -10.51 51.27 59.85 -10.65 53.09 57.79 -10.01 52.23 57.36 -10.78 53.06 59.23 -9.55 52.58 59.28 -8.08 3 0 16.11-999 ?-999 ?-999 ? C1 EDO A 3 mTYR^A 213 54.11 57.06 -9.52 54.71 57.56 -8.90 54.27 54.83 -8.60 54.92 55.16 -7.60 54.33 55.67 -9.88 55.68 55.54 -10.59 3 0 12.39-999 ?-999 ?-999 ? C1 EDO A 3 mILE^A 214 53.49 53.75 -8.61 53.05 53.54 -9.49 53.51 51.48 -7.60 53.49 50.98 -8.74 53.31 52.98 -7.40 51.91 53.22 -6.80 3 0 11.18-999 ?-999 ?-999 ? C2 EDO A 3 mARG^A 215 53.72 50.78 -6.48 54.04 51.34 -5.72 52.15 49.12 -5.66 51.98 49.54 -4.51 53.49 49.33 -6.38 54.62 48.63 -5.60 2 0 -9.13-999 ?-999 ?-999 ? C2 EDO A 3s mASP.A 216 51.21 48.50 -6.35 51.49 48.22 -7.27 49.69 46.74 -5.60 49.60 45.99 -6.59 49.89 48.25 -5.80 48.86 48.79 -6.78 2 0 12.09-999 ?-999 ?-999 ? C2 EDO A 3 mPRO.A 217 49.61 46.29 -4.32 49.60 47.01 -3.62 48.29 44.16 -4.54 48.22 42.94 -4.51 49.54 44.87 -3.99 49.57 44.83 -2.44 3 0 12.67-999 ?-999 ?-999 ? C2 EDO A 3 mLEU.A 218 47.33 44.93 -5.05 47.47 45.91 -4.91 46.23 44.48 -7.28 45.29 44.07 -7.94 46.18 44.37 -5.75 44.91 45.05 -5.29 3 0 15.26-999 ?-999 ?-999 ? C2 EDO A 3 mLYS.A 219 47.28 45.04 -7.85 47.98 45.39 -7.23 48.53 44.40 -9.86 49.68 44.70 -9.51 47.33 45.13 -9.32 47.36 46.57 -9.80 2 0 13.64-999 ?-999 ?-999 ? C2 EDO A 3 mASP.A 220 48.28 43.46 -10.76 47.33 43.42 -11.06 50.25 43.22 -12.29 50.25 42.82 -13.46 49.34 42.58 -11.25 48.71 41.33 -11.84 2 0 11.85-999 ?-999 ?-999 ? C1 EDO A 3 mSER.A 221 51.05 44.20 -11.87 51.04 44.36 -10.88 52.97 45.80 -12.17 52.73 46.47 -11.15 51.88 44.94 -12.82 50.99 45.83 -13.69 2 0 9.20-999 ?-999 ?-999 ? C1 EDO A 3 mLEU.A 222 54.15 45.79 -12.78 54.21 45.12 -13.53 55.05 48.06 -12.87 55.83 48.94 -12.54 55.26 46.65 -12.40 56.53 46.17 -13.06 3 0 5.98-999 ?-999 ?-999 ? C1 EDO A 3 mASP.A 223 54.03 48.29 -13.67 53.40 47.52 -13.80 52.55 50.14 -13.95 51.56 49.80 -14.59 53.89 49.59 -14.29 54.04 49.48 -15.80 2 0 8.88-999 ?-999 ?-999 ? C1 EDO A 3 mVAL.A 224 52.49 50.97 -12.92 53.37 51.17 -12.49 51.45 53.00 -12.24 52.18 53.38 -11.32 51.23 51.52 -12.49 50.71 50.88 -11.16 3 0 11.63-999 ?-999 ?-999 ? C1 EDO A 3 mLYS^A 225 50.88 53.84 -13.09 50.41 53.44 -13.87 49.62 55.87 -12.77 48.72 55.38 -13.43 50.98 55.27 -12.81 51.84 55.99 -13.83 2 0 14.23-999 ?-999 ?-999 ? C1 EDO A 3 mVAL^A 226 49.46 56.89 -11.95 50.29 57.21 -11.49 48.40 58.97 -11.76 49.49 59.41 -11.43 48.16 57.49 -11.76 47.50 57.03 -10.43 3 0 17.69-999 ?-999 ?-999 ? C1 EDO A 3 mPRO^A 227 47.38 59.75 -12.19 46.61 59.22 -12.55 47.80 61.75 -10.80 47.14 61.49 -9.78 47.37 61.21 -12.16 45.89 61.57 -12.42 3 0 20.97-999 ?-999 ?-999 ? C1 EDO A 3 mARG~A 228 48.87 62.52 -10.82 49.20 62.73 -11.74 48.58 63.81 -8.70 48.49 63.53 -7.48 49.50 63.01 -9.62 50.76 63.81 -9.99 2 0 21.16-999 ?-999 ?-999 ? C1 EDO A 3 mGLU~A 229 47.90 64.81 -9.25 47.93 64.85 -10.25 46.08 65.08 -7.61 45.96 65.31 -6.41 47.19 65.75 -8.40 46.66 66.98 -9.17 2 0 24.81-999 ?-999 ?-999 ? C1 EDO A 3 mLYS~A 230 45.28 64.29 -8.30 45.49 64.24 -9.27 44.72 62.57 -6.59 44.14 62.42 -5.51 44.18 63.54 -7.67 43.46 62.73 -8.75 2 0 25.00-999 ?-999 ?-999 ? C2 EDO A 3 mPHE~A 231 45.83 61.91 -6.93 46.10 62.06 -7.88 46.90 61.78 -4.71 46.64 61.27 -3.61 46.58 61.07 -6.01 47.88 60.58 -6.65 3 0 21.78-999 ?-999 ?-999 ? C2 EDO A 3 mGLU~A 232 47.46 62.98 -4.83 47.55 63.32 -5.76 46.71 64.08 -2.78 46.80 64.11 -1.54 47.88 63.70 -3.65 48.67 64.95 -4.04 2 0 23.48-999 ?-999 ?-999 ? C2 EDO A 3 mGLN~A 233 45.59 64.42 -3.44 45.66 64.31 -4.43 43.71 63.75 -2.00 43.25 63.91 -0.85 44.40 64.90 -2.74 43.42 65.54 -3.73 2 0 26.68-999 ?-999 ?-999 ? C2 EDO A 3 mALA~A 234 43.64 62.61 -2.67 43.93 62.68 -3.62 44.00 61.01 -0.79 43.45 60.68 0.26 43.17 61.36 -2.05 43.19 60.22 -3.06 2 0 25.23-999 ?-999 ?-999 ? C2 EDO A 3 mTRP~A 235 45.33 61.11 -0.92 45.59 61.40 -1.84 46.06 61.74 1.37 45.95 61.28 2.52 46.30 60.82 0.17 47.75 60.98 -0.31 3 0 23.57-999 ?-999 ?-999 ? C2 EDO A 3 mVAL~A 236 45.98 63.04 1.09 46.12 63.27 0.12 44.32 63.78 2.80 44.17 63.85 4.03 45.69 64.04 2.14 45.76 65.49 1.57 3 0 26.50-999 ?-999 ?-999 ? O1 EDO A 1 mGLN~A 237 43.33 63.46 1.98 43.59 63.49 1.01 41.96 61.91 3.40 41.17 61.93 4.35 42.00 63.10 2.45 41.04 62.81 1.28 2 0 25.45-999 ?-999 ?-999 ? O1 EDO A 1 mMET~A 238 42.78 60.88 3.16 43.30 60.94 2.30 43.80 60.03 5.31 44.04 59.12 6.09 42.90 59.77 4.11 43.33 58.47 3.42 2 0 21.72-999 ?-999 ?-999 ? O1 EDO A 1 mGLY.A 239 44.30 61.25 5.49 44.19 61.89 4.73 46.45 61.84 6.54 47.20 61.91 7.52 44.97 61.58 6.73-999.99-999.99-999.99 1 0 22.80-999 ?-999 ?-999 ? O1 EDO A 1 mSER.A 240 46.88 61.96 5.30 46.16 61.93 4.61 49.21 61.03 5.65 50.31 61.32 6.12 48.32 62.12 5.00 48.78 63.51 5.44 2 0 24.19-999 ?-999 ?-999 ? O1 EDO A 1 mGLN.A 241 48.72 59.79 5.69 47.86 59.66 5.20 50.52 58.11 5.56 50.28 57.71 4.41 49.40 58.73 6.42 48.45 57.65 6.84 2 0 20.92-999 ?-999 ?-999 ? O1 EDO A 1 mALA^A 242 51.74 58.05 6.11 51.78 58.37 7.06 54.00 57.05 6.20 54.31 57.64 7.22 52.88 57.54 5.34 53.41 58.59 4.40 2 0 20.95-999 ?-999 ?-999 ? C2 EDO A 3 mILE^A 243 54.60 55.93 5.80 54.22 55.56 4.95 56.89 55.15 5.56 56.72 54.73 4.41 55.71 55.31 6.53 55.35 53.90 7.06 3 0 19.69-999 ?-999 ?-999 ? C2 EDO A 3 mSER^A 244 58.10 55.43 6.02 58.12 55.85 6.93 60.43 54.74 6.11 60.22 54.27 7.24 59.27 55.13 5.21 59.64 56.32 4.30 2 0 17.85-999 ?-999 ?-999 ? C2 EDO A 3 mTYR^A 245 61.65 54.90 5.62 61.70 55.15 4.65 63.92 55.64 5.95 63.81 56.22 4.86 62.81 54.72 6.47 63.26 53.23 6.47 3 0 18.69-999 ?-999 ?-999 ? C2 EDO A 3 mVAL.A 246 65.00 55.78 6.72 64.96 55.31 7.60 67.39 55.70 6.04 67.58 54.65 6.68 66.13 56.57 6.25 66.39 57.78 7.19 3 0 20.12-999 ?-999 ?-999 ? C2 EDO A 3 mLYS.A 247 68.25 56.14 5.12 67.97 57.00 4.69 70.36 55.00 5.99 70.82 53.86 6.08 69.49 55.40 4.80 70.35 56.20 3.84 2 0 19.54-999 ?-999 ?-999 ? C2 EDO A 3 mARG.A 248 70.58 55.94 6.91 70.08 56.80 6.78 70.85 55.78 9.40 69.96 56.59 9.61 71.50 55.69 8.03 72.67 56.67 7.97 2 0 22.99-999 ?-999 ?-999 ? C2 EDO A 3 mSER.A 249 71.36 54.96 10.34 72.15 54.45 10.02 70.72 56.15 12.47 71.64 56.98 12.39 70.80 54.83 11.71 71.59 53.80 12.53 2 0 25.29-999 ?-999 ?-999 ? C2 EDO A 3 mLYS.A 250 69.65 56.32 13.24 69.10 55.49 13.36 69.61 57.73 15.35 70.70 57.39 15.82 69.31 57.62 13.85 67.83 57.97 13.56 2 0 27.73-999 ?-999 ?-999 ? C2 EDO A 3