HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-MAR-08 3CP3 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM DIPHTHERIAE NCTC 13129; SOURCE 3 ORGANISM_TAXID: 257309; SOURCE 4 STRAIN: NCTC 13129 / BIOTYPE GRAVIS; SOURCE 5 ATCC: 700971; SOURCE 6 GENE: DIP1874; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR Y.KIM,R.WU,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET ACY A 201 4 SITE 1 AC1 3 GLU A 24 ARG A 28 ASP A 79 mASP.A 7 41.12 14.04 21.67 41.18 13.79 22.64 42.20 13.83 19.45 41.98 13.13 18.46 41.03 14.43 20.22 40.98 15.95 20.02 2 0 23.24-999 ?-999 ?-999 ? CH3 ACY A 201 mPRO.A 8 43.45 14.12 19.90 43.52 14.73 20.69 44.82 12.05 19.56 45.61 11.39 18.88 44.59 13.53 19.21 45.77 14.39 19.68 3 0 20.02-999 ?-999 ?-999 ? CH3 ACY A 201 mILE^A 9 44.18 11.55 20.62 43.59 12.21 21.09 43.00 9.41 20.96 42.03 9.77 21.65 44.33 10.15 21.04 44.97 10.00 22.45 3 0 18.24-999 ?-999 ?-999 ? CH3 ACY A 201 mTHR^A 10 42.97 8.39 20.10 43.81 8.27 19.57 42.14 6.31 20.74 43.23 5.75 20.58 41.79 7.55 19.95 41.51 7.23 18.49 2 0 18.45-999 ?-999 ?-999 ? CH3 ACY A 201 mILE^A 11 41.23 5.90 21.61 40.44 6.50 21.72 40.86 3.59 21.41 39.71 3.71 20.99 41.43 4.66 22.33 40.69 4.64 23.68 3 0 18.07-999 ?-999 ?-999 ? O ACY A 201 mLEU^A 12 41.66 2.56 21.10 42.58 2.62 21.47 40.41 0.42 21.08 40.66 0.25 22.29 41.17 1.45 20.26 42.32 0.79 19.48 3 0 16.50-999 ?-999 ?-999 ? O ACY A 201 mASP~A 13 39.48 -0.28 20.44 39.27 0.04 19.52 39.87 -2.60 21.20 40.88 -2.63 20.50 38.85 -1.43 21.09 37.48 -1.77 20.46 2 0 18.27-999 ?-999 ?-999 ? O ACY A 201 mSER~A 14 39.64 -3.49 22.17 38.83 -3.30 22.71 40.69 -5.55 21.15 41.80 -5.96 20.84 40.51 -4.65 22.40 39.94 -5.51 23.55 2 0 16.96-999 ?-999 ?-999 ? O ACY A 201 mSER~A 15 39.61 -5.85 20.44 38.76 -5.48 20.81 40.59 -6.04 18.17 41.38 -6.72 17.53 39.72 -6.68 19.22 38.35 -6.87 18.56 2 0 17.19-999 ?-999 ?-999 ? O ACY A 201 mASP~A 16 40.39 -4.75 17.93 39.63 -4.36 18.45 42.67 -4.04 17.44 43.61 -4.33 16.67 41.21 -3.97 16.98 40.66 -2.53 16.95 2 0 15.24-999 ?-999 ?-999 ? O ACY A 201 mSER~A 17 42.89 -3.72 18.71 42.06 -3.46 19.21 44.95 -5.08 19.09 46.13 -5.13 18.63 44.22 -3.76 19.30 44.10 -3.47 20.81 2 0 12.50-999 ?-999 ?-999 ? O ACY A 201 mLEU~A 18 44.28 -6.14 19.42 43.37 -5.94 19.80 45.08 -7.89 17.76 46.09 -8.53 17.42 44.88 -7.50 19.22 44.08 -8.56 19.95 3 0 12.45-999 ?-999 ?-999 ? O ACY A 201 mSER~A 19 44.14 -7.53 16.87 43.30 -7.12 17.25 45.67 -7.01 15.00 46.57 -7.54 14.28 44.40 -7.76 15.44 43.22 -7.27 14.62 2 0 12.79-999 ?-999 ?-999 ? O ACY A 201 mARG~A 20 45.79 -5.76 15.41 45.08 -5.44 16.04 48.23 -5.51 15.53 49.28 -5.62 14.85 46.93 -4.97 14.93 46.79 -3.51 15.33 2 0 9.76-999 ?-999 ?-999 ? O ACY A 201 mLEU~A 21 48.18 -5.88 16.78 47.31 -5.71 17.23 49.81 -7.77 16.63 51.01 -7.98 16.35 49.39 -6.49 17.39 49.10 -6.77 18.88 3 0 7.64-999 ?-999 ?-999 ? O ACY A 201 mSER~A 22 48.85 -8.64 16.32 47.94 -8.38 16.66 49.75 -9.59 14.17 50.56 -10.40 13.69 49.11 -9.85 15.54 47.84 -10.67 15.35 2 0 9.67-999 ?-999 ?-999 ? O ACY A 201 mSER~A 23 49.43 -8.45 13.56 48.84 -7.82 14.06 51.44 -7.91 12.24 52.02 -7.78 11.21 49.93 -8.18 12.23 49.25 -6.98 11.60 2 0 8.93-999 ?-999 ?-999 ? OXT ACY A 201 mGLU.A 24 52.06 -7.77 13.40 51.48 -7.85 14.21 54.13 -8.81 13.96 53.47 -9.63 14.59 53.49 -7.51 13.44 53.77 -6.41 14.46 2 0 -5.51-999 ?-999 ?-999 ? OXT ACY A 201s mSER.A 25 55.42 -9.00 13.70 55.84 -8.32 13.11 57.23 -9.77 15.24 57.82 -10.66 15.87 56.10 -10.16 14.28 56.67 -11.07 13.16 2 0 6.61-999 ?-999 ?-999 ? OXT ACY A 201 mVAL^A 26 57.51 -8.48 15.35 57.00 -7.90 14.72 57.81 -7.07 17.34 57.06 -6.17 16.97 58.49 -7.96 16.32 59.63 -7.15 15.64 3 0 4.78-999 ?-999 ?-999 ? O ACY A 201 mGLY^A 27 58.06 -7.34 18.63 58.64 -8.15 18.77 58.60 -6.22 20.77 59.73 -6.76 20.68 57.53 -6.49 19.72-999.99-999.99-999.99 1 0 4.30-999 ?-999 ?-999 ? O ACY A 201 mARG^A 28 58.28 -5.40 21.76 57.33 -5.08 21.75 58.80 -5.46 24.13 57.67 -5.18 24.53 59.26 -5.03 22.77 59.40 -3.50 22.78 2 0 -6.86-999 ?-999 ?-999 ? O ACY A 201s mLEU^A 29 59.69 -6.12 24.87 60.57 -6.32 24.44 59.93 -5.50 27.17 61.13 -5.20 27.13 59.35 -6.51 26.19 59.94 -7.91 26.48 3 0 10.35-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 30 59.10 -5.02 28.12 58.14 -5.29 28.09 59.72 -4.93 30.41 58.67 -5.40 30.90 59.66 -4.16 29.11 58.81 -2.88 29.30 3 0 12.85-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 31 60.91 -4.97 30.98 61.62 -4.44 30.51 61.71 -4.85 33.26 62.17 -3.72 33.00 61.14 -5.73 32.18 62.15 -6.89 31.96 3 0 16.33-999 ?-999 ?-999 ? O ACY A 201 mHIS^A 32 61.62 -5.36 34.47 61.16 -6.24 34.55 62.55 -5.51 36.71 61.89 -6.53 36.99 62.17 -4.65 35.59 61.24 -3.53 36.09 3 0 19.78-999 ?-999 ?-999 ? O ACY A 201 mARG.A 33 63.68 -5.12 37.30 64.22 -4.49 36.75 63.96 -4.32 39.52 64.73 -3.35 39.39 64.09 -5.56 38.63 65.53 -6.09 38.59 2 0 23.32-999 ?-999 ?-999 ? O ACY A 201 mLYS.A 34 62.94 -4.33 40.39 62.45 -5.19 40.45 62.51 -1.91 40.23 61.69 -1.92 39.29 62.62 -3.12 41.17 63.61 -2.87 42.34 2 0 25.26-999 ?-999 ?-999 ? O ACY A 201 mASP.A 35 63.36 -0.90 40.44 63.99 -1.05 41.20 64.26 0.35 38.40 64.18 1.31 37.59 63.33 0.31 39.61 63.59 1.55 40.47 2 0 24.27-999 ?-999 ?-999 ? O ACY A 201 mASP^A 36 65.10 -0.68 38.26 65.06 -1.33 39.03 65.22 -1.47 35.95 64.92 -2.67 35.97 66.00 -0.86 37.13 67.16 -1.79 37.53 2 0 22.74-999 ?-999 ?-999 ? O ACY A 201 mLEU^A 37 64.89 -0.65 34.94 65.25 0.28 35.02 64.94 -1.46 32.63 66.04 -0.88 32.48 64.06 -1.10 33.81 63.09 0.02 33.36 3 0 18.92-999 ?-999 ?-999 ? O ACY A 201 mASP^A 38 64.46 -2.34 31.77 63.65 -2.83 32.08 64.04 -2.90 29.49 62.89 -3.16 29.87 65.10 -2.55 30.47 66.22 -3.61 30.53 2 0 16.32-999 ?-999 ?-999 ? O ACY A 201 mILE^A 39 64.41 -2.86 28.23 65.37 -2.63 28.07 64.27 -3.71 26.00 65.40 -3.28 25.69 63.50 -3.12 27.19 62.77 -1.83 26.76 3 0 12.67-999 ?-999 ?-999 ? O ACY A 201 mPHE^A 40 63.67 -4.72 25.37 62.79 -5.02 25.73 63.32 -5.90 23.25 62.28 -6.39 23.65 64.32 -5.32 24.23 65.35 -6.35 24.67 3 0 11.03-999 ?-999 ?-999 ? O ACY A 201 mPRO^A 41 63.64 -5.86 21.97 64.55 -5.47 21.79 62.83 -7.86 20.83 63.91 -8.43 21.11 62.73 -6.34 20.92 63.26 -5.68 19.66 3 0 8.05-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 42 61.73 -8.52 20.50 60.92 -7.94 20.41 60.83 -10.27 19.17 59.90 -9.48 18.93 61.76 -9.97 20.30 61.28 -10.75 21.55 3 0 9.01-999 ?-999 ?-999 ? O ACY A 201 mASN^A 43 61.05 -11.40 18.51 61.95 -11.79 18.70 59.02 -12.72 18.47 59.33 -13.47 19.42 60.08 -12.02 17.60 60.83 -13.01 16.66 2 0 9.17-999 ?-999 ?-999 ? O ACY A 201 mPHE^A 44 57.75 -12.46 18.19 57.60 -11.88 17.39 55.57 -13.58 18.15 55.47 -13.23 16.95 56.69 -13.03 19.05 56.12 -11.94 20.01 3 0 9.68-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 45 54.69 -14.36 18.74 54.98 -14.71 19.63 52.35 -14.53 19.19 52.61 -14.78 20.37 53.42 -14.68 18.11 53.39 -16.13 17.51 3 0 11.53-999 ?-999 ?-999 ? O ACY A 201 mLEU^A 46 51.17 -14.09 18.76 51.16 -13.81 17.80 49.21 -15.34 19.48 48.88 -15.76 18.37 49.99 -14.03 19.60 49.10 -12.88 19.13 3 0 12.57-999 ?-999 ?-999 ? O ACY A 201 mASP^A 47 48.90 -15.96 20.61 49.23 -15.48 21.42 46.81 -16.99 21.34 46.75 -16.40 22.41 48.16 -17.23 20.66 48.96 -18.30 21.42 2 0 16.40-999 ?-999 ?-999 ? O ACY A 201 mTYR.A 48 45.73 -17.35 20.67 45.91 -17.70 19.75 43.75 -18.61 21.26 42.68 -18.78 20.67 44.41 -17.24 21.27 43.56 -16.18 20.54 3 0 18.72-999 ?-999 ?-999 ? O ACY A 201 mSER.A 49 44.47 -19.56 21.89 45.37 -19.27 22.19 43.46 -21.20 23.55 42.80 -22.23 23.77 43.93 -20.90 22.12 44.96 -21.94 21.67 2 0 21.99-999 ?-999 ?-999 ? O ACY A 201 mALA.A 50 43.78 -20.34 24.51 44.32 -19.56 24.21 42.16 -19.68 26.25 41.46 -19.21 25.34 43.36 -20.57 25.90 44.53 -20.33 26.87 2 0 23.29-999 ?-999 ?-999 ? O ACY A 201 mGLU.A 51 41.92 -19.47 27.54 42.55 -19.94 28.16 41.15 -17.12 27.82 40.25 -16.28 27.75 40.82 -18.60 27.98 40.46 -18.88 29.45 2 0 24.41-999 ?-999 ?-999 ? O ACY A 201 mGLN.A 52 42.44 -16.83 27.70 43.03 -17.64 27.64 44.04 -15.38 26.58 44.69 -16.38 26.28 42.96 -15.47 27.66 43.47 -15.12 29.07 2 0 21.03-999 ?-999 ?-999 ? O ACY A 201 mPRO.A 53 44.23 -14.17 25.96 43.61 -13.43 26.20 46.67 -14.36 25.61 46.90 -14.05 26.78 45.31 -14.06 24.97 45.24 -12.59 24.52 3 0 17.35-999 ?-999 ?-999 ? O ACY A 201 mARG^A 54 47.56 -14.99 24.83 47.20 -15.22 23.93 49.88 -14.93 24.20 49.61 -15.13 23.02 48.90 -15.31 25.28 49.02 -16.83 25.55 2 0 16.33-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 55 51.04 -14.41 24.59 51.07 -14.20 25.57 53.28 -15.11 23.94 53.65 -15.28 25.11 52.15 -14.16 23.66 52.72 -12.72 23.85 3 0 13.33-999 ?-999 ?-999 ? O ACY A 201 mTYR^A 56 53.85 -15.70 22.89 53.37 -15.56 22.02 56.22 -15.81 22.32 56.06 -15.29 21.20 55.08 -16.47 23.04 54.92 -17.86 22.41 3 0 14.38-999 ?-999 ?-999 ? O ACY A 201 mPHE^A 57 57.40 -15.88 22.93 57.36 -16.21 23.87 59.75 -16.43 22.78 59.51 -17.29 23.62 58.63 -15.51 22.28 58.91 -13.98 22.50 3 0 13.29-999 ?-999 ?-999 ? O ACY A 201 mARG^A 58 60.93 -16.35 22.17 60.97 -15.69 21.42 63.12 -16.35 23.19 63.31 -15.22 22.82 62.05 -17.16 22.55 62.67 -17.78 21.33 2 0 15.76-999 ?-999 ?-999 ? O ACY A 201 mTHR^A 59 63.85 -16.98 24.11 63.50 -17.89 24.36 66.21 -17.36 24.55 66.16 -18.49 25.07 65.03 -16.40 24.70 64.83 -16.02 26.21 2 0 17.34-999 ?-999 ?-999 ? O ACY A 201 mALA.A 60 67.22 -16.96 23.78 67.05 -16.13 23.24 69.22 -17.46 25.05 69.66 -18.42 25.66 68.47 -17.71 23.76 69.35 -17.34 22.56 2 0 19.81-999 ?-999 ?-999 ? O ACY A 201 mTHR.A 63 72.44 -15.04 26.79 72.78 -15.96 26.94 71.39 -12.99 27.82 71.47 -11.76 27.93 71.93 -13.67 26.57 70.87 -13.58 25.42 2 0 20.93-999 ?-999 ?-999 ? O ACY A 201 mLYS.A 64 70.81 -13.77 28.75 70.74 -14.73 28.47 69.48 -11.96 29.94 69.49 -11.11 30.85 70.33 -13.24 30.05 71.51 -13.01 31.02 2 0 21.53-999 ?-999 ?-999 ? O ACY A 201 mLEU.A 65 68.76 -11.82 28.82 68.93 -12.53 28.14 66.57 -10.87 29.50 66.21 -9.91 30.20 67.82 -10.73 28.63 67.42 -10.61 27.17 3 0 17.96-999 ?-999 ?-999 ? O ACY A 201 mPHE.A 66 65.88 -12.02 29.42 66.17 -12.62 28.67 65.22 -13.43 31.31 65.38 -14.56 30.90 64.78 -12.33 30.36 63.43 -12.69 29.66 3 0 18.22-999 ?-999 ?-999 ? O ACY A 201 mSER.A 67 65.46 -13.06 32.55 65.18 -12.12 32.73 65.02 -14.13 34.68 64.14 -13.30 34.85 66.07 -13.90 33.58 67.22 -13.12 34.18 2 0 21.98-999 ?-999 ?-999 ? O ACY A 201 mVAL.A 68 65.12 -15.22 35.45 65.88 -15.83 35.23 64.14 -14.37 37.63 63.17 -14.27 38.40 64.14 -15.45 36.53 64.17 -16.91 37.13 3 0 24.34-999 ?-999 ?-999 ? O ACY A 201 mASN.A 69 65.22 -13.57 37.72 65.94 -13.77 37.05 64.61 -11.23 38.35 64.45 -10.34 39.17 65.29 -12.51 38.75 66.71 -12.22 39.26 2 0 25.37-999 ?-999 ?-999 ? O ACY A 201 mLEU.A 70 64.26 -11.10 37.08 64.65 -11.79 36.47 61.96 -10.34 37.19 61.59 -11.48 37.38 63.36 -10.02 36.65 63.33 -9.88 35.14 3 0 22.07-999 ?-999 ?-999 ? O ACY A 201 mASN.A 71 61.23 -9.31 37.54 61.69 -8.42 37.50 59.14 -10.31 36.78 59.42 -10.08 35.61 59.87 -9.53 37.92 59.28 -8.17 38.15 2 0 22.31-999 ?-999 ?-999 ? O ACY A 201 mSER.A 72 58.19 -11.18 37.11 58.10 -11.35 38.09 56.44 -10.77 35.42 55.94 -10.96 34.29 57.38 -11.79 36.05 56.62 -13.03 36.61 2 0 21.04-999 ?-999 ?-999 ? O ACY A 201 mASP^A 73 56.24 -9.63 36.10 56.77 -9.56 36.95 56.06 -7.74 34.56 57.16 -7.19 34.79 55.35 -8.58 35.63 54.93 -7.68 36.85 2 0 19.61-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 74 55.44 -7.68 33.38 54.52 -8.07 33.39 55.08 -6.26 31.42 53.84 -6.35 31.65 56.08 -7.11 32.18 56.65 -8.21 31.18 3 0 15.89-999 ?-999 ?-999 ? O ACY A 201 mLEU^A 75 55.58 -5.47 30.48 56.55 -5.26 30.54 55.24 -5.49 28.15 56.43 -5.79 28.03 54.73 -4.95 29.44 54.88 -3.41 29.30 3 0 12.94-999 ?-999 ?-999 ? O ACY A 201 mPHE^A 76 54.36 -5.59 27.17 53.43 -5.38 27.45 54.10 -4.98 24.86 52.86 -4.72 24.92 54.74 -5.96 25.81 54.33 -7.42 25.50 3 0 9.58-999 ?-999 ?-999 ? O ACY A 201 mGLU^A 77 54.90 -4.42 23.96 55.82 -4.80 23.91 54.79 -3.58 21.66 55.88 -4.05 21.30 54.47 -3.34 23.13 55.06 -1.97 23.61 2 0 6.76-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 78 53.83 -3.21 20.83 52.98 -2.98 21.30 53.53 -1.75 18.95 52.60 -1.16 19.55 53.99 -3.15 19.38 53.16 -4.31 18.74 3 0 3.69-999 ?-999 ?-999 ? O ACY A 201 mASP^A 79 54.18 -1.14 17.95 55.01 -1.60 17.63 53.96 0.24 15.87 54.55 -0.69 15.28 53.70 0.12 17.38 54.10 1.45 18.13 2 0 -4.26-999 ?-999 ?-999 ? CH3 ACY A 201s mARG^A 80 53.44 1.36 15.32 52.86 1.82 15.98 53.30 3.34 13.81 52.13 3.74 13.96 53.67 1.89 13.93 52.95 1.09 12.88 2 0 5.34-999 ?-999 ?-999 ? CH3 ACY A 201 mPHE.A 81 54.30 4.13 13.46 55.09 3.68 13.04 54.87 6.25 12.48 55.37 5.58 11.55 54.23 5.53 13.68 54.93 5.82 15.02 3 0 8.03-999 ?-999 ?-999 ? CH3 ACY A 201 mASP.A 82 54.80 7.58 12.47 54.48 7.96 13.34 55.65 9.80 11.75 55.09 10.82 11.32 55.15 8.43 11.32 53.91 8.69 10.46 2 0 11.17-999 ?-999 ?-999 ? CH3 ACY A 201 mGLU.A 85 50.78 10.49 11.75 51.36 11.06 11.17 50.61 8.34 13.05 51.67 8.00 12.53 49.93 9.64 12.61 48.64 9.29 11.86 2 0 13.79-999 ?-999 ?-999 ? CH3 ACY A 201 mGLY^A 86 50.01 7.60 14.00 49.29 8.08 14.50 49.52 5.45 15.25 48.47 5.96 15.65 50.40 6.20 14.24-999.99-999.99-999.99 1 0 10.50-999 ?-999 ?-999 ? CH3 ACY A 201 mTRP^A 87 49.94 4.27 15.67 50.78 3.99 15.20 50.23 2.68 17.52 51.37 2.41 17.06 49.24 3.48 16.70 48.20 2.50 16.09 3 0 9.54-999 ?-999 ?-999 ? CH3 ACY A 201 mSER^A 88 49.82 2.32 18.74 48.96 2.73 19.02 49.64 0.54 20.34 48.54 0.99 20.64 50.59 1.40 19.56 51.45 2.15 20.60 2 0 8.23-999 ?-999 ?-999 ? CH3 ACY A 201 mVAL^A 89 50.07 -0.66 20.70 50.97 -0.89 20.34 50.26 -1.95 22.66 51.41 -2.33 22.35 49.28 -1.54 21.53 48.81 -2.77 20.75 3 0 8.90-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 90 49.79 -1.82 23.90 48.87 -1.43 23.93 49.79 -3.33 25.80 48.58 -3.15 26.20 50.56 -2.22 25.10 50.76 -1.02 26.03 3 0 10.37-999 ?-999 ?-999 ? O ACY A 201 mLEU^A 91 50.47 -4.44 26.01 51.35 -4.50 25.55 50.55 -5.41 28.25 51.79 -5.23 28.36 49.91 -5.47 26.85 50.13 -6.85 26.20 3 0 12.23-999 ?-999 ?-999 ? O ACY A 201 mLYS^A 92 49.74 -5.50 29.30 48.76 -5.37 29.11 50.12 -7.26 30.92 49.06 -7.82 30.67 50.27 -5.77 30.63 49.49 -5.03 31.69 2 0 15.41-999 ?-999 ?-999 ? O ACY A 201 mGLY^A 93 51.17 -7.89 31.48 52.00 -7.36 31.61 52.13 -9.85 32.67 52.90 -9.10 33.29 51.02 -9.27 31.83-999.99-999.99-999.99 1 0 17.05-999 ?-999 ?-999 ? O ACY A 201 mASN^A 94 52.13 -11.17 32.76 51.37 -11.62 32.28 53.83 -12.89 32.59 53.13 -13.66 31.87 53.15 -11.90 33.50 52.60 -12.59 34.73 2 0 19.02-999 ?-999 ?-999 ? O ACY A 201 mALA^A 95 55.17 -12.85 32.59 55.57 -12.23 33.27 56.61 -14.82 32.41 57.21 -14.60 33.49 55.94 -13.66 31.65 57.00 -12.82 30.95 2 0 18.01-999 ?-999 ?-999 ? O ACY A 201 mTYR^A 96 56.51 -16.03 31.85 55.98 -16.07 31.01 57.79 -18.06 31.37 57.21 -18.20 30.30 57.15 -17.21 32.45 56.13 -18.12 33.18 3 0 20.80-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 97 58.97 -18.62 31.66 59.39 -18.26 32.49 58.56 -20.88 30.76 57.97 -21.20 31.76 59.54 -19.69 30.81 60.92 -20.13 31.33 3 0 21.60-999 ?-999 ?-999 ? O ACY A 201 mVAL.A 98 58.37 -21.37 29.53 58.89 -20.91 28.82 58.17 -23.77 29.71 59.37 -23.95 29.46 57.48 -22.49 29.25 57.11 -22.51 27.74 3 0 22.67-999 ?-999 ?-999 ? O ACY A 201 mARG.A 99 57.38 -24.61 30.40 56.42 -24.35 30.40 57.21 -27.07 30.67 57.83 -28.11 30.59 57.89 -25.80 31.11 57.67 -25.65 32.61 2 0 26.47-999 ?-999 ?-999 ? O ACY A 201 mASP~A 100 55.91 -26.97 30.43 55.56 -26.05 30.61 55.47 -28.65 28.53 55.30 -27.97 27.47 55.06 -28.08 29.96 53.58 -27.59 29.98 2 0 27.84-999 ?-999 ?-999 ? O ACY A 201 mTHR~A 101 56.07 -29.86 28.51 56.22 -30.24 29.43 55.41 -30.39 26.19 55.75 -29.95 25.06 56.46 -30.57 27.28 56.76 -32.05 27.63 2 0 28.94-999 ?-999 ?-999 ? O ACY A 201 mGLU~A 102 54.14 -30.60 26.52 54.01 -30.98 27.44 52.94 -28.81 25.15 52.58 -28.51 24.02 53.04 -30.29 25.57 51.68 -30.80 26.08 2 0 28.28-999 ?-999 ?-999 ? O ACY A 201 mGLU~A 103 53.26 -27.89 26.05 53.58 -28.24 26.92 54.27 -25.90 24.81 54.00 -25.20 23.82 53.11 -26.46 25.70 52.85 -25.59 26.94 2 0 24.75-999 ?-999 ?-999 ? O ACY A 201 mALA~A 104 55.53 -26.17 25.15 55.63 -26.49 26.09 56.42 -26.49 22.76 56.74 -25.80 21.76 56.66 -25.99 24.21 57.92 -26.64 24.75 2 0 23.57-999 ?-999 ?-999 ? O ACY A 201 mARG~A 105 55.87 -27.70 22.65 55.71 -28.14 23.54 54.47 -27.56 20.60 54.61 -27.26 19.40 55.54 -28.34 21.38 55.10 -29.78 21.66 2 0 25.15-999 ?-999 ?-999 ? O ACY A 201 mHIS~A 106 53.40 -27.22 21.30 53.36 -27.68 22.19 52.94 -24.89 20.42 52.66 -24.43 19.33 52.38 -26.28 20.85 51.32 -26.13 21.95 3 0 23.37-999 ?-999 ?-999 ? O ACY A 201 mALA~A 107 53.74 -24.25 21.26 53.87 -24.72 22.13 55.17 -23.04 19.60 55.17 -22.11 18.80 54.35 -22.95 20.91 55.21 -22.46 22.04 2 0 19.87-999 ?-999 ?-999 ? O ACY A 201 mASP~A 108 55.82 -24.19 19.39 55.70 -24.86 20.13 55.85 -24.59 16.88 56.45 -24.72 15.81 56.63 -24.45 18.20 57.51 -25.67 18.43 2 0 20.85-999 ?-999 ?-999 ? O ACY A 201 mTHR.A 109 54.51 -24.59 16.95 54.14 -24.48 17.87 53.11 -23.38 15.28 52.40 -23.29 14.26 53.69 -24.73 15.73 52.52 -25.71 15.92 2 0 21.28-999 ?-999 ?-999 ? O ACY A 201 mLEU.A 110 53.42 -22.34 16.05 54.12 -22.53 16.74 53.43 -20.13 14.83 52.91 -19.05 14.55 52.79 -21.05 15.87 52.66 -20.34 17.21 3 0 17.79-999 ?-999 ?-999 ? O ACY A 201 mGLY.A 111 54.56 -20.54 14.27 54.92 -21.39 14.66 56.20 -18.72 13.57 56.32 -17.71 12.87 55.21 -19.81 13.17-999.99-999.99-999.99 1 0 16.34-999 ?-999 ?-999 ? OXT ACY A 201 mLEU.A 112 56.90 -18.89 14.70 56.60 -19.65 15.27 59.16 -18.28 14.07 59.33 -19.41 13.64 58.02 -18.00 15.02 58.51 -18.23 16.44 3 0 14.36-999 ?-999 ?-999 ? OXT ACY A 201 mLYS.A 113 59.95 -17.27 13.75 59.74 -16.40 14.20 62.12 -18.44 13.34 62.64 -18.25 14.44 61.06 -17.46 12.80 61.69 -16.11 12.44 2 0 14.43-999 ?-999 ?-999 ? OXT ACY A 201 mPRO.A 114 62.47 -19.49 12.57 61.97 -19.60 11.71 64.85 -19.65 13.35 65.25 -18.75 12.61 63.53 -20.38 13.06 63.72 -21.37 11.90 3 0 17.93-999 ?-999 ?-999 ? OXT ACY A 201 mTRP.A 115 65.52 -20.05 14.42 65.05 -20.73 14.99 67.94 -20.36 14.06 67.65 -21.28 13.29 66.84 -19.51 14.72 67.04 -19.42 16.23 3 0 18.52-999 ?-999 ?-999 ? OXT ACY A 201 mLEU.A 116 69.20 -20.01 14.32 69.31 -19.12 14.76 70.12 -22.21 14.78 69.95 -22.15 16.02 70.30 -20.91 13.97 71.67 -20.28 14.25 3 0 21.64-999 ?-999 ?-999 ? OXT ACY A 201 mPRO.A 117 70.14 -23.37 14.09 70.38 -23.24 13.13 70.73 -25.15 15.83 70.54 -26.27 16.34 69.84 -24.70 14.65 70.05 -25.64 13.45 3 0 24.52-999 ?-999 ?-999 ? OXT ACY A 201 mTHR.A 118 71.67 -24.30 16.24 71.64 -23.42 15.77 72.35 -23.93 18.60 72.68 -24.45 19.67 72.64 -24.63 17.28 74.07 -24.25 16.85 2 0 26.14-999 ?-999 ?-999 ? OXT ACY A 201 mLEU.A 119 71.73 -22.75 18.53 71.54 -22.44 17.60 70.26 -22.70 20.48 69.13 -22.79 19.98 71.37 -21.99 19.71 70.91 -20.58 19.32 3 0 23.69-999 ?-999 ?-999 ? OXT ACY A 201 mLYS.A 120 70.57 -23.23 21.67 71.55 -23.26 21.86 68.73 -22.48 23.03 69.24 -21.35 23.05 69.54 -23.70 22.59 70.15 -24.40 23.81 2 0 24.67-999 ?-999 ?-999 ? O ACY A 201 mTYR.A 121 67.46 -22.71 23.38 67.20 -23.67 23.39 65.39 -22.11 24.59 65.18 -23.31 24.73 66.55 -21.62 23.73 66.03 -20.98 22.45 3 0 21.79-999 ?-999 ?-999 ? O ACY A 201 mASN^A 122 64.65 -21.17 25.17 65.03 -20.25 25.14 62.31 -20.60 25.18 62.61 -19.47 24.82 63.38 -21.50 25.79 63.38 -21.25 27.30 2 0 21.21-999 ?-999 ?-999 ? O ACY A 201 mPHE^A 123 61.07 -21.06 25.16 61.00 -22.04 25.33 59.59 -19.44 26.21 59.78 -20.02 27.28 59.93 -20.18 24.91 58.75 -21.04 24.51 3 0 18.79-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 124 59.12 -18.22 26.13 59.17 -17.83 25.20 57.12 -17.27 26.88 56.88 -17.00 25.70 58.57 -17.51 27.29 59.33 -16.19 27.52 3 0 17.58-999 ?-999 ?-999 ? O ACY A 201 mARG^A 125 56.18 -17.49 27.81 56.54 -17.88 28.65 54.40 -15.97 28.43 54.75 -15.89 29.60 54.76 -17.21 27.62 53.90 -18.35 28.17 2 0 17.50-999 ?-999 ?-999 ? O ACY A 201 mILE^A 126 53.68 -15.04 27.81 53.58 -15.18 26.82 51.59 -14.17 28.68 50.90 -14.25 27.69 53.08 -13.93 28.53 53.30 -12.51 27.85 3 0 16.04-999 ?-999 ?-999 ? O ACY A 201 mASP^A 127 51.12 -14.24 29.92 51.82 -14.26 30.63 49.24 -12.84 30.29 49.68 -12.11 31.17 49.71 -14.28 30.19 49.46 -14.96 31.54 2 0 18.47-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 128 48.34 -12.45 29.39 47.99 -13.19 28.83 46.78 -10.72 30.18 45.75 -11.41 30.23 47.91 -11.07 29.23 47.50 -10.86 27.79 3 0 16.90-999 ?-999 ?-999 ? O ACY A 201 mARG^A 129 47.01 -9.68 30.98 47.91 -9.28 30.83 45.23 -8.01 31.37 44.05 -7.83 31.70 46.04 -9.17 31.97 46.86 -8.61 33.15 2 0 19.30-999 ?-999 ?-999 ? O ACY A 201 mGLU^A 130 45.86 -7.22 30.49 46.77 -7.55 30.24 45.82 -5.61 28.59 47.04 -5.75 28.35 45.24 -6.00 29.95 45.42 -4.81 30.92 2 0 17.53-999 ?-999 ?-999 ? O ACY A 201 mVAL^A 131 44.95 -5.05 27.75 44.05 -4.89 28.15 44.98 -3.23 26.27 43.86 -2.83 26.62 45.30 -4.71 26.37 44.35 -5.43 25.41 3 0 14.81-999 ?-999 ?-999 ? O ACY A 201 mSER^A 132 45.94 -2.41 25.85 46.84 -2.82 25.73 46.06 -0.57 24.23 47.25 -0.51 23.97 45.61 -1.00 25.59 46.24 -0.07 26.63 2 0 14.28-999 ?-999 ?-999 ? O ACY A 201 mGLY^A 133 45.13 -0.16 23.37 44.19 -0.18 23.70 45.28 1.73 21.91 44.26 2.20 22.39 45.57 0.27 22.04-999.99-999.99-999.99 1 0 12.75-999 ?-999 ?-999 ? O ACY A 201 mARG^A 134 46.13 2.45 21.21 46.91 1.94 20.85 46.28 4.22 19.60 47.23 3.64 19.07 45.90 3.88 21.01 46.83 4.65 21.97 2 0 13.65-999 ?-999 ?-999 ? CH3 ACY A 201 mALA^A 135 45.56 5.14 19.00 44.71 5.39 19.45 46.16 7.22 18.09 45.35 7.85 18.77 45.99 5.74 17.78 44.94 5.56 16.66 2 0 13.59-999 ?-999 ?-999 ? CH3 ACY A 201 mPHE^A 136 47.21 7.78 17.51 47.71 7.13 16.94 47.51 9.88 16.32 48.14 9.44 15.38 47.59 9.16 17.66 49.06 9.18 18.13 3 0 14.59-999 ?-999 ?-999 ? CH3 ACY A 201 mVAL.A 137 46.75 10.98 16.22 46.22 11.19 17.05 46.99 13.28 15.31 48.02 13.80 14.88 46.69 11.80 15.01 45.32 11.70 14.31 3 0 17.08-999 ?-999 ?-999 ? CH3 ACY A 201