HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-JUL-07 2QSV COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C-TERMINAL PART: RESIDUES 143-362; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PORPHYROMONAS GINGIVALIS; SOURCE 3 ORGANISM_TAXID: 242619; SOURCE 4 STRAIN: W83; SOURCE 5 ATCC: BAA-308; SOURCE 6 GENE: PG_0320; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR T.A.BINKOWSKI,E.DUGGAN,M.SHUI,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 16 8 HET MSE A 73 8 HET MSE A 77 8 HET MSE A 100 8 HET MSE A 120 8 HET MSE A 128 8 HET MSE A 188 8 HET SO4 A 221 5 HET NA A 222 1 mGLY.A 1 -36.23 57.26 -3.05 -35.55 56.73 -2.53 -36.67 58.88 -4.96 -35.58 58.59 -5.47 -37.24 58.04 -3.82-999.99-999.99-999.99 1 0 26.22-999 ?-999 ?-999 ? O2 SO4 A 221 mPRO.A 2 -37.42 59.92 -5.38 -38.27 60.02 -4.86 -35.81 61.69 -6.30 -34.99 61.79 -7.23 -37.07 60.83 -6.49 -38.32 61.71 -6.63 3 0 27.75-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 3 -35.68 62.32 -5.13 -36.41 62.13 -4.48 -33.23 62.44 -4.74 -33.13 61.39 -4.10 -34.54 63.20 -4.82 -34.78 63.99 -3.53 3 0 25.45-999 ?-999 ?-999 ? O2 SO4 A 221 mGLN^A 4 -32.23 63.00 -5.41 -32.48 63.84 -5.88 -29.96 63.47 -4.79 -30.15 64.68 -4.95 -30.89 62.43 -5.44 -30.55 62.13 -6.91 2 0 22.62-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 5 -29.00 63.00 -4.00 -28.93 62.00 -3.99 -26.66 63.74 -3.62 -26.21 62.61 -3.86 -28.13 63.91 -3.23 -28.32 63.76 -1.67 3 0 19.92-999 ?-999 ?-999 ? O2 SO4 A 221 mSER.A 6 -25.92 64.86 -3.67 -26.45 65.69 -3.52 -23.67 63.97 -2.93 -22.71 63.31 -3.30 -24.47 64.83 -3.91 -23.88 66.25 -3.92 2 0 18.33-999 ?-999 ?-999 ? O2 SO4 A 221 mASN.A 7 -24.08 63.97 -1.66 -24.94 64.46 -1.52 -24.25 62.61 0.43 -25.28 63.16 0.81 -23.34 63.29 -0.60 -22.45 64.31 0.12 2 0 14.91-999 ?-999 ?-999 ? O2 SO4 A 221 mALA.A 8 -23.85 61.41 0.85 -23.08 61.03 0.35 -24.07 61.40 3.29 -24.86 61.46 4.25 -24.51 60.74 1.96 -24.15 59.26 1.96 2 0 13.31-999 ?-999 ?-999 ? O2 SO4 A 221 mARG^A 9 -22.83 61.92 3.30 -22.33 61.83 2.44 -21.65 63.91 4.15 -21.11 64.13 3.07 -22.27 62.55 4.49 -21.25 61.63 5.16 2 0 11.70-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 10 -21.77 64.85 5.09 -22.32 64.56 5.88 -20.26 66.38 6.16 -20.63 66.01 7.28 -21.16 66.17 4.94 -22.20 67.27 4.81 3 0 13.53-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 11 -19.09 66.95 5.95 -18.95 67.32 5.03 -17.48 68.39 7.06 -16.89 68.84 6.06 -18.09 67.01 7.02 -17.02 65.93 6.83 3 0 12.44-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE.A 12 -17.68 69.09 8.17 -18.29 68.66 8.84 -15.56 70.16 8.66 -15.17 69.09 9.13 -17.06 70.39 8.39 -17.73 71.13 9.55 3 0 15.11-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 13 -14.70 71.16 8.34 -15.06 71.93 7.82 -13.23 71.01 10.36 -14.17 71.50 11.02 -13.31 71.00 8.80 -12.59 72.21 8.22 3 0 15.24-999 ?-999 ?-999 ? O4 SO4 A 221 mILE.A 14 -12.13 70.52 10.91 -11.56 70.00 10.27 -12.02 72.21 12.64 -11.50 73.10 11.95 -11.79 70.74 12.33 -10.34 70.44 12.63 3 0 15.30-999 ?-999 ?-999 ? O4 SO4 A 221 mSER.A 15 -12.84 72.46 13.66 -13.12 71.65 14.18 -13.25 74.12 15.45 -13.54 73.23 16.28 -13.27 73.82 13.98 -14.72 74.04 13.54 2 0 18.59-999 ?-999 ?-999 ? O4 SO4 A 221 mMETA 16 -12.97 75.39 15.76 -12.60 75.91 14.99 -14.55 76.63 17.18 -15.15 76.93 16.14 -13.17 75.95 17.09 -12.06 76.91 17.43 2 0 21.54-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 17 -15.07 76.85 18.41 -14.48 76.66 19.20 -16.77 78.59 17.72 -17.90 78.77 17.31 -16.45 77.33 18.50 -16.64 77.60 19.99 3 0 23.55-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU.A 18 -15.78 79.46 17.52 -14.90 79.18 17.89 -15.74 80.65 15.30 -15.98 81.64 14.57 -15.99 80.73 16.80 -15.13 81.84 17.40 2 0 26.12-999 ?-999 ?-999 ? O4 SO4 A 221 mASP.A 19 -15.25 79.51 14.82 -15.04 78.82 15.51 -16.32 79.49 12.57 -17.42 79.17 13.01 -15.04 79.33 13.39 -14.34 78.01 13.08 2 0 23.93-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU.A 20 -16.15 80.05 11.38 -15.24 80.45 11.26 -16.82 78.94 9.41 -15.73 78.38 9.49 -17.17 80.07 10.36 -17.17 81.43 9.66 2 0 24.60-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY.A 21 -17.72 78.60 8.51 -18.55 79.16 8.49 -18.74 77.07 6.96 -19.82 77.39 7.44 -17.46 77.46 7.65-999.99-999.99-999.99 1 0 22.15-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 22 -18.61 76.38 5.84 -17.68 76.09 5.62 -19.58 74.74 4.38 -18.48 74.37 3.98 -19.77 76.09 5.03 -20.08 77.27 4.03 3 0 21.77-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 23 -20.65 73.96 4.35 -21.43 74.33 4.86 -21.82 72.76 2.63 -22.88 73.36 2.87 -20.68 72.69 3.66 -20.77 71.49 4.66 3 0 19.24-999 ?-999 ?-999 ? O2 SO4 A 221 mARG^A 24 -21.58 72.19 1.46 -20.71 71.69 1.42 -23.11 70.98 -0.01 -22.41 69.99 -0.19 -22.51 72.32 0.35 -21.83 72.96 -0.88 2 0 20.53-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 25 -24.44 70.96 -0.11 -24.89 71.79 0.20 -25.88 70.14 -1.90 -26.62 71.12 -1.94 -25.14 69.79 -0.61 -26.13 69.27 0.44 3 0 20.21-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 26 -25.69 69.32 -2.93 -24.98 68.63 -2.78 -27.58 68.41 -4.29 -27.30 67.23 -4.42 -26.49 69.48 -4.18 -25.61 69.47 -5.46 3 0 22.39-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 27 -28.84 68.85 -4.20 -28.92 69.82 -3.98 -30.49 68.07 -5.87 -30.40 69.13 -6.51 -29.97 67.97 -4.43 -31.12 68.20 -3.41 3 0 23.82-999 ?-999 ?-999 ? O2 SO4 A 221 mASN^A 28 -31.04 66.95 -6.34 -31.08 66.21 -5.67 -32.82 66.02 -7.86 -32.96 64.90 -7.34 -31.52 66.82 -7.72 -30.42 66.29 -8.63 2 0 26.08-999 ?-999 ?-999 ? O2 SO4 A 221 mASN^A 29 -33.77 66.64 -8.55 -33.51 67.56 -8.83 -34.97 65.11 -10.08 -34.93 65.56 -11.24 -35.07 66.06 -8.88 -36.02 67.22 -9.16 2 0 28.96-999 ?-999 ?-999 ? O2 SO4 A 221 mTHR.A 30 -34.94 63.81 -9.81 -35.08 63.59 -8.85 -35.96 62.51 -11.70 -35.94 62.58 -12.94 -34.72 62.80 -10.85 -34.18 61.47 -10.24 2 0 28.82-999 ?-999 ?-999 ? O2 SO4 A 221 mASP.A 31 -37.06 62.20 -11.02 -37.06 62.45 -10.05 -39.20 62.55 -12.11 -39.98 63.05 -11.28 -38.16 61.55 -11.69 -38.78 60.44 -10.82 2 0 31.64-999 ?-999 ?-999 ? O2 SO4 A 221 mGLU.A 32 -39.13 62.87 -13.40 -38.22 62.81 -13.79 -40.84 64.67 -13.81 -40.62 65.65 -14.54 -40.32 63.28 -14.15 -41.45 62.22 -13.99 2 0 35.17-999 ?-999 ?-999 ? O2 SO4 A 221 mSER.A 33 -41.54 64.75 -12.68 -41.43 63.98 -12.05 -41.92 66.64 -11.17 -40.81 66.44 -10.69 -42.38 65.90 -12.41 -43.84 65.46 -12.29 2 0 36.45-999 ?-999 ?-999 ? O2 SO4 A 221 mASP.A 34 -42.79 67.52 -10.68 -43.66 67.56 -11.18 -42.19 67.55 -8.28 -42.89 66.56 -7.97 -42.50 68.35 -9.53 -43.66 69.31 -9.29 2 0 35.90-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 35 -41.09 67.96 -7.62 -40.50 68.56 -8.15 -40.94 68.76 -5.32 -40.40 69.85 -5.57 -40.78 67.56 -6.24 -39.38 66.96 -6.12 3 0 32.75-999 ?-999 ?-999 ? O2 SO4 A 221 mGLN^A 36 -41.73 68.59 -4.28 -42.28 67.76 -4.30 -40.85 69.10 -2.09 -40.98 67.97 -1.57 -41.78 69.56 -3.21 -43.20 69.72 -2.69 2 0 33.29-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 37 -39.89 69.95 -1.73 -39.98 70.85 -2.16 -38.84 70.46 0.45 -38.83 71.68 0.35 -38.83 69.58 -0.79 -37.43 69.60 -1.44 3 0 30.11-999 ?-999 ?-999 ? O2 SO4 A 221 mALA^A 38 -38.88 69.82 1.62 -39.03 68.83 1.55 -37.54 69.91 3.63 -37.41 68.70 3.76 -38.72 70.52 2.87 -40.00 70.46 3.68 2 0 29.72-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 39 -36.65 70.79 4.10 -36.77 71.71 3.73 -36.31 70.48 6.43 -36.50 71.54 7.02 -35.62 70.43 5.07 -34.43 71.43 5.02 3 0 26.85-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 40 -36.72 69.32 6.91 -36.40 68.52 6.40 -36.78 69.29 9.45 -37.35 69.62 10.50 -37.56 69.25 8.12 -38.57 68.06 8.06 3 0 27.10-999 ?-999 ?-999 ? NA NA A 222 mSER^A 41 -35.49 68.97 9.42 -35.17 68.68 8.52 -33.22 69.42 10.19 -32.72 68.87 9.23 -34.65 69.07 10.61 -34.68 67.74 11.38 2 0 24.43-999 ?-999 ?-999 ? NA NA A 222 mLEU.A 42 -32.61 70.36 10.91 -33.19 70.77 11.62 -30.40 70.39 11.91 -30.90 70.47 13.01 -31.22 70.78 10.70 -31.10 72.31 10.63 3 0 23.35-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 43 -29.12 70.01 11.72 -28.87 69.80 10.78 -28.18 71.17 13.72 -28.29 72.28 13.21 -28.18 69.91 12.84 -26.83 69.78 12.13 3 0 20.74-999 ?-999 ?-999 ? O4 SO4 A 221 mSER.A 44 -28.06 70.99 15.04 -27.97 70.03 15.31 -26.91 73.11 15.76 -26.97 74.24 16.27 -28.05 72.11 15.98 -27.96 71.60 17.41 2 0 22.90-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE.A 45 -25.87 72.69 15.02 -26.00 71.78 14.63 -24.61 74.11 13.41 -23.58 74.67 13.03 -24.67 73.50 14.81 -23.38 72.69 15.10 3 0 21.68-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 46 -25.70 74.01 12.66 -26.45 73.50 13.06 -26.88 75.65 11.15 -27.87 75.62 11.88 -25.74 74.64 11.33 -25.73 73.64 10.12 3 0 22.64-999 ?-999 ?-999 ? O4 SO4 A 221 mSER^A 47 -26.70 76.51 10.15 -25.79 76.44 9.74 -28.03 77.20 8.24 -27.13 76.91 7.43 -27.69 77.48 9.69 -27.12 78.89 9.77 2 0 26.01-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU.A 48 -29.33 77.26 7.93 -29.93 77.38 8.71 -31.11 77.99 6.37 -32.13 77.71 7.01 -29.81 77.18 6.55 -30.02 75.73 6.14 3 0 27.16-999 ?-999 ?-999 ? O4 SO4 A 221 mASP.A 49 -31.08 79.00 5.50 -30.17 79.19 5.13 -33.04 79.07 3.98 -34.26 79.08 3.94 -32.29 79.74 5.14 -31.99 81.22 4.88 2 0 30.85-999 ?-999 ?-999 ? O4 SO4 A 221 mASP.A 50 -32.31 78.41 3.08 -31.32 78.52 3.19 -33.58 76.34 2.59 -33.05 75.24 2.42 -32.93 77.62 2.02 -31.88 77.26 0.96 2 0 30.07-999 ?-999 ?-999 ? O2 SO4 A 221 mARG.A 51 -34.76 76.50 3.21 -35.15 77.42 3.12 -36.67 74.80 3.38 -37.06 73.69 3.76 -35.40 75.41 3.97 -35.70 75.84 5.41 2 0 29.90-999 ?-999 ?-999 ? O2 SO4 A 221 mALA^A 52 -37.34 75.52 2.49 -36.90 76.40 2.27 -38.70 75.56 0.47 -39.09 76.70 0.23 -38.60 75.05 1.90 -39.81 75.50 2.75 2 0 32.36-999 ?-999 ?-999 ? O2 SO4 A 221 mPHE^A 53 -38.34 74.70 -0.47 -38.14 73.78 -0.14 -38.94 74.15 -2.83 -39.22 73.00 -2.47 -38.24 75.10 -1.86 -36.78 75.25 -2.26 3 0 32.96-999 ?-999 ?-999 ? O2 SO4 A 221 mARG^A 54 -39.22 74.64 -4.04 -39.12 75.63 -4.10 -38.51 73.45 -6.17 -37.65 74.28 -6.47 -39.63 73.78 -5.18 -40.75 74.43 -5.97 2 0 34.31-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 55 -38.58 72.23 -6.72 -39.38 71.72 -6.44 -38.17 71.15 -8.91 -39.07 70.29 -8.86 -37.56 71.71 -7.64 -36.79 70.54 -7.03 3 0 32.68-999 ?-999 ?-999 ? O2 SO4 A 221 mGLN.A 56 -37.64 71.56 -10.06 -36.82 72.13 -9.94 -37.79 69.83 -11.93 -38.65 68.97 -12.20 -38.21 71.20 -11.36 -37.91 72.32 -12.38 2 0 34.76-999 ?-999 ?-999 ? O2 SO4 A 221 mALA.A 57 -36.50 69.62 -12.17 -35.87 70.31 -11.80 -34.60 68.41 -12.91 -33.95 69.43 -12.59 -36.09 68.44 -12.92 -36.60 68.52 -14.36 2 0 32.99-999 ?-999 ?-999 ? O2 SO4 A 221 mARG.A 58 -34.06 67.24 -13.26 -34.74 66.53 -13.45 -31.89 67.01 -12.00 -32.27 66.26 -11.08 -32.62 67.04 -13.35 -31.98 68.07 -14.31 2 0 30.44-999 ?-999 ?-999 ? O2 SO4 A 221 mGLU.A 59 -30.80 67.78 -11.92 -30.61 68.28 -12.76 -29.73 69.40 -10.40 -28.59 69.91 -10.44 -29.96 67.89 -10.72 -28.65 67.09 -10.88 2 0 27.43-999 ?-999 ?-999 ? O2 SO4 A 221 mPRO.A 60 -30.84 70.12 -10.09 -31.63 69.59 -9.78 -30.28 72.40 -9.07 -29.49 73.31 -9.36 -30.87 71.58 -10.21 -32.37 71.90 -10.39 3 0 29.53-999 ?-999 ?-999 ? O2 SO4 A 221 mARG^A 61 -30.66 72.14 -7.81 -31.13 71.26 -7.70 -29.27 72.81 -5.66 -28.87 71.65 -5.49 -30.40 73.10 -6.70 -31.69 73.38 -5.94 2 0 28.25-999 ?-999 ?-999 ? O2 SO4 A 221 mGLU^A 62 -28.82 73.85 -4.95 -29.28 74.71 -5.18 -28.11 74.24 -2.55 -28.75 75.30 -2.40 -27.75 73.74 -3.94 -26.50 74.50 -4.39 2 0 25.89-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 63 -27.67 73.50 -1.54 -27.22 72.66 -1.81 -26.50 74.18 0.50 -25.60 73.32 0.46 -27.86 73.92 -0.15 -28.69 72.89 0.64 3 0 24.69-999 ?-999 ?-999 ? O2 SO4 A 221 mASN^A 64 -26.35 75.37 1.08 -27.15 75.96 0.98 -25.40 75.84 3.28 -26.07 76.76 3.74 -25.14 75.75 1.79 -24.56 77.08 1.26 2 0 24.22-999 ?-999 ?-999 ? O2 SO4 A 221 mLEU^A 65 -24.88 74.87 4.02 -24.38 74.18 3.50 -23.87 75.60 6.08 -22.70 75.21 5.95 -25.03 74.83 5.46 -25.03 73.38 5.95 3 0 22.71-999 ?-999 ?-999 ? O4 SO4 A 221 mSER^A 66 -24.20 76.71 6.74 -25.17 76.93 6.67 -23.07 76.99 8.90 -24.05 76.67 9.58 -23.24 77.50 7.49 -23.71 78.95 7.60 2 0 23.95-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU^A 67 -21.82 76.97 9.36 -21.12 77.26 8.70 -21.96 77.64 11.68 -21.63 78.80 11.53 -21.51 76.58 10.70 -20.00 76.33 10.85 3 0 22.37-999 ?-999 ?-999 ? O4 SO4 A 221 mALA.A 68 -22.69 77.21 12.70 -22.90 76.23 12.67 -23.09 77.29 15.07 -24.08 76.70 15.45 -23.14 78.09 13.77 -24.59 78.60 13.47 2 0 24.72-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL.A 69 -21.93 77.25 15.72 -21.20 77.82 15.35 -22.57 77.03 18.06 -22.34 78.19 18.37 -21.80 76.40 16.90 -20.31 76.12 17.33 3 0 23.47-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 70 -23.47 76.27 18.69 -23.64 75.37 18.30 -23.11 77.16 20.96 -22.16 76.41 21.22 -24.13 76.79 19.88 -25.01 75.62 20.35 3 0 25.78-999 ?-999 ?-999 ? O4 SO4 A 221 mARG.A 71 -23.33 78.32 21.59 -24.10 78.84 21.21 -22.56 77.66 23.75 -23.59 77.00 23.92 -22.53 78.77 22.72 -23.15 80.03 23.31 2 0 28.04-999 ?-999 ?-999 ? O4 SO4 A 221 mASN.A 72 -21.46 77.43 24.44 -20.70 78.05 24.23 -21.65 74.89 24.87 -21.88 73.97 25.66 -21.43 76.34 25.43 -22.44 76.59 26.61 2 0 27.22-999 ?-999 ?-999 ? O4 SO4 A 221 mMETA 73 -21.62 74.69 23.55 -21.70 75.51 22.98 -20.06 72.86 23.40 -19.09 73.54 23.09 -21.49 73.32 23.02 -21.70 73.26 21.49 2 0 23.57-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 74 -19.93 71.72 24.08 -20.80 71.29 24.33 -17.89 70.57 23.16 -18.57 70.08 22.23 -18.60 71.19 24.40 -18.91 70.10 25.43 3 0 21.99-999 ?-999 ?-999 ? NA NA A 222 mPRO.A 75 -16.54 70.51 23.18 -16.11 70.92 23.98 -16.06 68.36 21.94 -16.59 67.73 22.85 -15.81 69.88 22.07 -14.33 70.18 22.40 3 0 19.03-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY^A 76 -15.67 67.80 20.81 -15.14 68.39 20.21 -16.56 66.32 19.09 -16.90 67.32 18.48 -16.01 66.42 20.50-999.99-999.99-999.99 1 0 15.51-999 ?-999 ?-999 ? O4 SO4 A 221 mMETA 77 -16.68 65.10 18.59 -16.35 64.39 19.21 -18.76 64.89 17.36 -19.36 64.22 18.23 -17.24 64.85 17.25 -16.78 63.47 16.77 2 0 12.53-999 ?-999 ?-999 ? O4 SO4 A 221 mLYS^A 78 -19.39 65.76 16.56 -18.77 66.30 15.99 -21.30 65.26 15.23 -20.70 65.47 14.19 -20.83 65.89 16.53 -21.22 67.38 16.58 2 0 14.39-999 ?-999 ?-999 ? O4 SO4 A 221 mASP^A 79 -22.34 64.45 15.30 -22.67 64.32 16.23 -24.41 64.03 14.23 -25.01 63.53 15.16 -22.93 63.82 14.12 -22.67 62.31 14.11 2 0 13.28-999 ?-999 ?-999 ? NA NA A 222 mGLU^A 80 -24.99 64.84 13.34 -24.37 65.22 12.66 -27.00 65.12 11.97 -26.34 65.59 11.04 -26.42 65.13 13.38 -26.68 66.48 14.05 2 0 16.02-999 ?-999 ?-999 ? NA NA A 222 mPRO^A 81 -28.22 64.58 11.80 -28.68 64.27 12.63 -29.39 65.78 9.89 -29.97 66.60 10.61 -28.79 64.48 10.45 -29.88 63.40 10.60 3 0 17.33-999 ?-999 ?-999 ? NA NA A 222 mLEU^A 82 -29.21 65.97 8.60 -28.49 65.41 8.19 -31.22 66.10 7.28 -31.04 65.16 6.50 -30.03 66.92 7.86 -29.17 67.57 6.77 3 0 20.12-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 83 -32.44 66.42 7.70 -32.50 67.24 8.27 -34.35 66.15 6.11 -34.89 67.25 6.19 -33.57 65.55 7.30 -34.49 65.17 8.50 3 0 22.14-999 ?-999 ?-999 ? NA NA A 222 mLEU^A 84 -34.39 65.39 5.03 -33.92 64.51 5.12 -36.40 65.09 3.55 -36.42 63.88 3.38 -35.09 65.82 3.80 -34.17 65.66 2.59 3 0 24.19-999 ?-999 ?-999 ? O2 SO4 A 221 mGLU^A 85 -37.48 65.85 3.52 -37.30 66.81 3.72 -39.26 65.71 1.83 -39.42 66.89 1.51 -38.81 65.32 3.24 -39.83 65.80 4.26 2 0 27.36-999 ?-999 ?-999 ? NA NA A 222 mVAL^A 86 -39.46 64.70 0.99 -39.33 63.80 1.41 -41.27 64.48 -0.68 -41.68 63.35 -0.33 -39.82 64.91 -0.40 -38.83 64.14 -1.28 3 0 28.95-999 ?-999 ?-999 ? O2 SO4 A 221 mTHR^A 87 -42.04 65.38 -1.29 -41.60 66.27 -1.42 -43.62 65.39 -3.20 -43.43 66.52 -3.64 -43.41 65.08 -1.72 -44.48 65.81 -0.87 2 0 32.63-999 ?-999 ?-999 ? O2 SO4 A 221 mSER.A 88 -43.98 64.35 -3.95 -44.04 63.50 -3.43 -45.76 64.75 -5.60 -46.61 63.86 -5.45 -44.28 64.43 -5.39 -43.91 63.09 -6.07 2 0 34.41-999 ?-999 ?-999 ? O2 SO4 A 221 mPRO.A 89 -46.10 66.02 -5.92 -45.33 66.64 -6.08 -48.48 65.40 -6.72 -49.68 65.35 -6.44 -47.54 66.42 -6.02 -47.49 67.73 -6.82 3 0 38.10-999 ?-999 ?-999 ? O2 SO4 A 221 mGLU.A 90 -47.93 64.58 -7.62 -46.93 64.58 -7.62 -48.76 62.26 -8.25 -49.83 61.65 -8.06 -48.75 63.78 -8.50 -48.31 64.06 -9.94 2 0 39.43-999 ?-999 ?-999 ? O2 SO4 A 221 mTHR.A 91 -47.56 61.69 -8.27 -46.83 62.36 -8.18 -47.30 59.49 -7.06 -46.72 58.40 -6.96 -47.32 60.24 -8.40 -45.95 60.05 -9.16 2 0 37.48-999 ?-999 ?-999 ? O2 SO4 A 221 mGLY.A 92 -47.93 60.06 -6.04 -48.51 60.84 -6.29 -47.39 60.76 -3.81 -47.67 61.92 -4.18 -47.75 59.57 -4.67-999.99-999.99-999.99 1 0 36.25-999 ?-999 ?-999 ? NA NA A 222 mLYS.A 93 -46.83 60.50 -2.63 -46.75 59.53 -2.39 -44.91 61.45 -1.38 -44.01 61.91 -2.10 -46.38 61.62 -1.80 -47.36 61.89 -0.63 2 0 34.18-999 ?-999 ?-999 ? NA NA A 222 mLYS^A 94 -44.68 60.68 -0.30 -45.38 59.98 -0.14 -42.37 59.88 0.42 -42.54 58.66 0.35 -43.53 60.86 0.57 -43.98 60.80 2.04 2 0 30.47-999 ?-999 ?-999 ? NA NA A 222 mALA^A 95 -41.18 60.44 0.42 -41.18 61.39 0.10 -39.26 60.69 1.83 -39.24 61.91 1.66 -39.98 59.75 0.86 -39.11 59.40 -0.32 2 0 27.11-999 ?-999 ?-999 ? NA NA A 222 mVAL^A 96 -38.70 60.13 2.89 -38.88 59.14 2.96 -36.51 60.30 3.86 -36.33 59.08 3.95 -37.91 60.89 3.85 -38.51 60.86 5.29 3 0 24.38-999 ?-999 ?-999 ? NA NA A 222 mASP^A 97 -35.52 61.17 3.75 -35.80 62.12 3.59 -33.25 61.75 4.58 -33.58 62.92 4.67 -34.13 60.74 3.86 -33.56 60.37 2.49 2 0 21.41-999 ?-999 ?-999 ? NA NA A 222 mSER^A 98 -32.16 61.25 5.14 -32.03 60.27 5.04 -29.80 62.02 5.36 -29.34 60.99 4.87 -31.25 62.12 5.85 -31.35 61.89 7.35 2 0 18.97-999 ?-999 ?-999 ? O2 SO4 A 221 mVAL^A 99 -29.10 63.14 5.46 -29.66 63.93 5.72 -27.05 63.48 6.58 -27.49 64.40 7.29 -27.68 63.22 5.22 -27.37 64.38 4.22 3 0 16.30-999 ?-999 ?-999 ? O2 SO4 A 221 mMETA 100 -26.06 62.69 6.95 -25.85 61.96 6.30 -24.35 64.04 8.08 -23.52 64.05 7.18 -25.35 62.90 8.21 -24.64 61.64 8.69 2 0 14.01-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL^A 101 -24.44 65.02 8.98 -25.20 64.91 9.63 -22.61 65.96 10.24 -23.09 65.82 11.38 -23.54 66.13 9.01 -24.33 67.45 9.05 3 0 14.53-999 ?-999 ?-999 ? O4 SO4 A 221 mSER^A 102 -21.30 65.98 10.02 -21.07 66.13 9.05 -19.45 67.05 11.30 -19.09 67.78 10.35 -20.29 65.81 11.07 -19.36 64.63 10.77 2 0 12.29-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU^A 103 -19.17 67.30 12.57 -19.58 66.65 13.21 -17.31 67.90 14.01 -17.69 67.42 15.09 -18.34 68.41 13.00 -19.22 69.51 13.66 3 0 14.01-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO^A 104 -16.00 68.01 13.66 -15.85 68.20 12.69 -14.69 69.14 15.41 -13.93 69.99 14.97 -14.91 67.85 14.65 -13.67 67.48 13.78 3 0 13.20-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU^A 105 -15.38 69.30 16.54 -15.91 68.50 16.82 -14.23 70.39 18.36 -14.23 69.44 19.18 -15.34 70.53 17.31 -16.71 70.82 17.96 3 0 16.79-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL.A 106 -13.24 71.29 18.31 -13.37 72.00 17.61 -12.09 72.40 20.23 -12.89 73.33 20.09 -12.09 71.22 19.23 -10.70 71.08 18.46 3 0 18.28-999 ?-999 ?-999 ? O4 SO4 A 221 mASP.A 107 -11.18 72.37 21.20 -10.65 71.53 21.23 -10.51 74.80 21.52 -9.77 74.83 20.52 -10.99 73.49 22.15 -9.99 73.10 23.24 2 0 21.87-999 ?-999 ?-999 ? O4 SO4 A 221 mASN~A 108 -10.92 75.89 22.15 -11.68 75.76 22.79 -8.91 77.28 22.56 -8.79 77.84 23.67 -10.27 77.18 21.87 -11.22 78.34 22.24 2 0 24.90-999 ?-999 ?-999 ? O4 SO4 A 221 mPHE~A 109 -7.88 76.76 21.88 -8.09 76.52 20.94 -5.84 77.87 22.83 -5.11 77.87 23.82 -6.58 76.58 22.48 -5.66 75.64 21.66 3 0 25.42-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO~A 110 -5.96 78.96 22.00 -6.48 78.82 21.15 -5.86 80.82 23.75 -5.12 81.54 24.42 -5.33 80.25 22.42 -5.62 81.21 21.25 3 0 28.80-999 ?-999 ?-999 ? O4 SO4 A 221 mALA~A 111 -7.08 80.46 24.11 -7.60 80.00 23.40 -7.20 79.75 26.56 -7.62 79.93 27.69 -7.61 80.74 25.44 -9.12 80.85 25.39 2 0 30.16-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU~A 112 -6.41 78.71 26.27 -6.13 78.67 25.31 -4.52 77.81 27.62 -3.71 78.01 26.71 -6.01 77.73 27.32 -6.40 76.30 26.93 3 0 29.20-999 ?-999 ?-999 ? O4 SO4 A 221 mTHR~A 113 -4.14 77.65 28.88 -4.88 77.56 29.54 -2.22 76.17 29.20 -3.03 75.24 29.21 -2.71 77.62 29.21 -2.46 78.16 30.62 2 0 31.27-999 ?-999 ?-999 ? O4 SO4 A 221 mALA~A 114 -0.90 75.99 29.23 -0.39 76.85 29.17 -0.70 73.86 30.53 -0.79 72.63 30.45 -0.25 74.68 29.32 1.30 74.82 29.27 2 0 30.35-999 ?-999 ?-999 ? O4 SO4 A 221 mALA~A 115 -1.05 74.52 31.64 -0.98 75.52 31.57 -2.90 73.30 32.66 -3.40 72.49 33.42 -1.48 73.79 32.85 -1.38 74.69 34.11 2 0 31.76-999 ?-999 ?-999 ? O4 SO4 A 221 mGLN~A 116 -3.56 73.80 31.64 -3.09 74.51 31.13 -4.98 72.27 30.18 -6.07 71.83 29.85 -4.90 73.29 31.34 -5.84 74.44 31.02 2 0 29.22-999 ?-999 ?-999 ? O4 SO4 A 221 mTHR~A 117 -3.88 71.92 29.54 -3.04 72.29 29.94 -3.08 69.87 28.53 -2.16 69.93 29.33 -3.96 71.06 28.35 -3.60 71.81 27.03 2 0 26.00-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY.A 118 -3.37 68.79 27.80 -4.19 68.88 27.24 -1.73 67.41 26.55 -1.81 68.23 25.62 -2.57 67.58 27.83-999.99-999.99-999.99 1 0 24.30-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL.A 119 -0.87 66.40 26.54 -0.81 65.93 27.42 -0.28 64.51 25.27 0.15 63.77 26.18 -0.11 66.02 25.34 1.41 66.41 25.37 3 0 23.03-999 ?-999 ?-999 ? O4 SO4 A 221 mMETA 120 -0.92 64.04 24.20 -1.14 64.74 23.52 -0.13 61.85 23.35 0.32 62.23 22.24 -1.25 62.62 24.05 -2.60 62.45 23.31 2 0 20.11-999 ?-999 ?-999 ? O4 SO4 A 221 mGLU.A 121 0.35 60.78 23.99 0.07 60.70 24.95 0.55 58.44 23.26 0.06 57.91 24.26 1.22 59.81 23.33 2.60 59.73 24.00 2 0 20.36-999 ?-999 ?-999 ? O1 SO4 A 221 mLEU.A 122 0.50 57.87 22.04 0.87 58.45 21.32 0.43 55.94 20.47 0.94 56.66 19.61 -0.05 56.52 21.82 -1.61 56.45 21.82 3 0 17.79-999 ?-999 ?-999 ? O1 SO4 A 221 mSER.A 123 0.17 54.66 20.32 -0.16 54.21 21.14 -0.79 54.37 18.11 -1.98 54.34 18.46 0.35 53.99 19.06 0.38 52.49 19.34 2 0 16.01-999 ?-999 ?-999 ? O1 SO4 A 221 mTHR.A 124 -0.43 54.80 16.92 0.56 54.80 16.76 -1.61 54.25 14.74 -2.25 54.58 13.75 -1.44 55.21 15.94 -1.25 56.66 15.49 2 0 12.68-999 ?-999 ?-999 ? O1 SO4 A 221 mTYR^A 125 -1.03 53.06 14.87 -0.56 52.93 15.74 -1.17 50.72 14.52 -0.27 50.32 15.25 -1.08 52.06 13.83 0.17 52.14 12.95 3 0 12.11-999 ?-999 ?-999 ? O1 SO4 A 221 mLEU^A 126 -2.28 50.03 14.33 -2.96 50.47 13.76 -2.85 47.71 13.84 -3.96 47.78 13.30 -2.44 48.72 14.92 -3.51 48.76 16.05 3 0 12.63-999 ?-999 ?-999 ? O1 SO4 A 221 mASP^A 127 -1.98 46.74 13.56 -1.10 46.82 14.02 -2.67 44.45 13.44 -1.78 43.85 14.05 -2.35 45.67 12.63 -1.22 45.40 11.61 2 0 13.47-999 ?-999 ?-999 ? O1 SO4 A 221 mMETA 128 -3.95 44.10 13.52 -4.58 44.68 12.99 -4.16 41.58 13.65 -4.42 40.54 14.27 -4.37 42.95 14.31 -5.80 43.11 14.74 2 0 14.82-999 ?-999 ?-999 ? O1 SO4 A 221 mGLY^A 129 -3.65 41.58 12.43 -3.42 42.49 12.09 -4.73 39.63 11.30 -5.79 40.25 11.09 -3.45 40.36 11.67-999.99-999.99-999.99 1 0 16.64-999 ?-999 ?-999 ? O1 SO4 A 221 mGLN.A 130 -4.63 38.30 11.23 -3.72 37.97 11.48 -6.52 36.99 12.05 -5.97 36.50 13.03 -5.72 37.42 10.84 -5.17 36.20 10.10 2 0 18.11-999 ?-999 ?-999 ? O3 SO4 A 221 mLEU.A 131 -7.84 37.20 11.98 -8.15 37.52 11.08 -9.40 35.58 13.15 -9.77 35.12 14.24 -8.73 36.96 13.11 -9.82 38.03 13.18 3 0 17.41-999 ?-999 ?-999 ? NA NA A 222 mASP.A 132 -9.59 34.97 11.98 -9.29 35.51 11.19 -11.43 33.40 12.78 -11.43 32.50 13.65 -10.20 33.62 11.86 -9.10 32.52 12.03 2 0 19.76-999 ?-999 ?-999 ? NA NA A 222 mGLY.A 133 -12.46 34.24 12.63 -12.24 35.08 12.14 -14.16 34.18 14.62 -15.25 33.79 15.05 -13.78 33.92 13.16-999.99-999.99-999.99 1 0 18.12-999 ?-999 ?-999 ? NA NA A 222 mGLU.A 134 -13.31 34.87 15.37 -12.47 35.14 14.89 -13.47 36.69 17.08 -12.54 37.32 16.55 -13.62 35.18 16.77 -12.70 34.34 17.67 2 0 16.98-999 ?-999 ?-999 ? NA NA A 222 mTHR.A 135 -14.36 37.27 17.89 -15.09 36.67 18.22 -12.93 38.91 19.00 -12.69 38.27 20.02 -14.23 38.69 18.24 -15.42 39.29 19.00 2 0 13.75-999 ?-999 ?-999 ? NA NA A 222 mTHR^A 136 -12.10 39.79 18.47 -12.48 40.33 17.72 -10.56 41.33 19.57 -10.91 42.35 19.00 -10.74 39.95 18.93 -9.78 39.67 17.79 2 0 14.32-999 ?-999 ?-999 ? NA NA A 222 mLYS^A 137 -10.04 41.30 20.79 -9.84 40.38 21.12 -8.32 42.90 21.49 -7.43 42.08 21.32 -9.77 42.47 21.58 -10.13 42.19 23.03 2 0 14.07-999 ?-999 ?-999 ? NA NA A 222 mALA^A 138 -8.09 44.20 21.60 -8.91 44.77 21.57 -6.85 45.95 22.68 -7.94 46.42 23.00 -6.75 44.74 21.75 -6.15 45.13 20.39 2 0 15.03-999 ?-999 ?-999 ? NA NA A 222 mALA^A 139 -5.72 46.46 23.12 -4.89 45.99 22.80 -4.57 48.52 23.61 -3.49 48.06 23.43 -5.73 47.63 24.00 -5.62 47.19 25.44 2 0 16.02-999 ?-999 ?-999 ? NA NA A 222 mILE^A 140 -4.82 49.80 23.43 -5.79 50.06 23.48 -3.63 51.61 24.40 -4.63 52.16 24.86 -3.75 50.72 23.18 -4.01 51.56 21.89 3 0 16.81-999 ?-999 ?-999 ? NA NA A 222 mGLU^A 141 -2.42 51.76 24.92 -1.70 51.22 24.47 -2.09 54.08 25.59 -1.31 54.45 24.69 -2.19 52.64 26.04 -0.92 52.21 26.82 2 0 19.68-999 ?-999 ?-999 ? NA NA A 222 mILE^A 142 -2.92 54.90 26.19 -3.55 54.48 26.85 -2.22 57.02 27.06 -2.70 56.97 28.17 -2.88 56.28 25.90 -4.30 56.84 25.69 3 0 19.44-999 ?-999 ?-999 ? O4 SO4 A 221 mARG^A 143 -1.09 57.68 26.79 -0.80 57.66 25.83 -0.50 59.87 27.72 -0.52 60.42 26.60 -0.37 58.36 27.85 1.11 57.98 27.86 2 0 22.60-999 ?-999 ?-999 ? O4 SO4 A 221 mASN^A 144 -0.60 60.53 28.87 -0.75 59.93 29.65 0.90 62.42 29.37 1.40 62.11 30.51 -0.49 61.99 28.97 -1.59 62.59 29.91 2 0 24.13-999 ?-999 ?-999 ? O4 SO4 A 221 mVAL.A 145 1.58 63.15 28.47 1.10 63.33 27.61 2.87 65.13 28.90 3.90 65.74 28.96 2.90 63.63 28.76 4.04 63.12 27.78 3 0 26.38-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY.A 146 1.69 65.72 28.94 0.90 65.11 28.88 1.74 67.64 30.54 2.08 66.84 31.44 1.59 67.17 29.07-999.99-999.99-999.99 1 0 27.12-999 ?-999 ?-999 ? O4 SO4 A 221 mALA.A 147 1.46 68.91 30.75 1.17 69.37 29.92 0.18 69.69 32.74 0.10 69.90 33.92 1.55 69.57 32.07 2.22 70.97 31.93 2 0 30.35-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY.A 148 -0.88 69.56 31.95 -0.65 69.42 30.99 -2.94 68.25 32.15 -2.34 67.32 31.57 -2.25 69.60 32.40-999.99-999.99-999.99 1 0 28.94-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 149 -4.20 68.14 32.60 -4.56 68.95 33.07 -5.32 66.77 30.90 -5.71 67.74 30.24 -4.97 66.91 32.40 -6.26 67.13 33.23 3 0 26.78-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU^A 150 -5.11 65.57 30.39 -4.67 64.93 31.02 -6.94 64.76 29.07 -7.28 63.84 29.83 -5.50 65.21 29.03 -4.61 64.09 28.52 3 0 23.04-999 ?-999 ?-999 ? O4 SO4 A 221 mARG^A 151 -7.79 65.43 28.29 -7.38 66.18 27.77 -9.56 64.51 26.85 -9.15 65.06 25.82 -9.20 65.11 28.20 -10.01 66.40 28.39 2 0 21.22-999 ?-999 ?-999 ? NA NA A 222 mLEU^A 152 -10.29 63.40 26.86 -10.52 63.08 27.78 -12.14 63.10 25.43 -13.03 62.54 26.08 -10.70 62.72 25.65 -10.54 61.19 25.75 3 0 17.42-999 ?-999 ?-999 ? NA NA A 222 mHIS^A 153 -12.36 64.13 24.62 -11.55 64.51 24.18 -14.58 63.65 23.67 -15.77 63.56 23.94 -13.70 64.63 24.42 -13.67 65.96 23.67 3 0 16.99-999 ?-999 ?-999 ? NA NA A 222 mSER^A 154 -14.03 62.94 22.68 -13.09 63.19 22.47 -13.88 60.85 21.42 -12.73 61.16 21.11 -14.81 61.89 22.01 -15.74 62.49 20.91 2 0 13.19-999 ?-999 ?-999 ? NA NA A 222 mVAL^A 155 -14.37 59.62 21.27 -15.31 59.51 21.60 -14.64 57.88 19.76 -15.60 57.30 20.23 -13.63 58.55 20.67 -13.05 57.51 21.70 3 0 10.36-999 ?-999 ?-999 ? NA NA A 222 mTHR^A 156 -14.45 58.01 18.45 -13.59 58.45 18.18 -14.90 56.58 16.44 -13.73 56.69 16.00 -15.46 57.54 17.51 -16.29 58.71 16.89 2 0 7.30-999 ?-999 ?-999 ? NA NA A 222 mTHR^A 157 -15.72 55.60 16.07 -16.56 55.54 16.62 -16.59 54.79 13.92 -17.77 55.03 14.27 -15.43 54.71 14.97 -15.16 53.26 15.47 2 0 4.42-999 ?-999 ?-999 ? NA NA A 222 mARG.A 158 -16.26 54.64 12.65 -15.28 54.55 12.50 -17.56 53.18 11.11 -18.66 52.84 10.73 -17.30 54.63 11.61 -16.91 55.54 10.42 2 0 4.46-999 ?-999 ?-999 ? O3 SO4 A 221 mASN.A 159 -16.55 52.34 11.13 -15.69 52.73 11.46 -17.48 50.13 11.73 -17.12 50.13 12.93 -16.70 50.96 10.70 -15.31 50.38 10.42 2 0 4.16-999 ?-999 ?-999 ? O3 SO4 A 221 mPRO.A 160 -18.57 49.42 11.27 -18.73 49.48 10.28 -18.77 47.41 12.74 -19.34 46.84 13.65 -19.43 48.65 12.12 -20.59 48.23 11.17 3 0 4.02-999 ?-999 ?-999 ? NA NA A 222 mALA.A 161 -17.63 46.98 12.23 -17.31 47.49 11.44 -15.96 46.27 13.97 -15.41 45.43 14.66 -16.91 45.84 12.82 -16.11 45.10 11.76 2 0 6.07-999 ?-999 ?-999 ? NA NA A 222 mLEU^A 162 -15.78 47.58 14.14 -16.42 48.13 13.60 -15.38 48.98 16.15 -16.17 49.89 15.88 -14.76 48.15 15.03 -13.80 49.04 14.24 3 0 4.82-999 ?-999 ?-999 ? NA NA A 222 mTHR^A 163 -15.03 48.66 17.40 -14.51 47.81 17.48 -14.17 49.90 19.37 -13.17 49.21 19.34 -15.40 49.51 18.54 -16.44 48.86 19.48 2 0 5.07-999 ?-999 ?-999 ? NA NA A 222 mALA^A 164 -14.24 51.06 20.03 -15.10 51.55 19.91 -13.64 52.42 21.97 -14.28 53.44 21.71 -13.10 51.55 20.85 -12.07 52.32 20.00 2 0 7.96-999 ?-999 ?-999 ? NA NA A 222 mVAL^A 165 -13.35 52.00 23.22 -12.79 51.17 23.26 -12.65 52.92 25.39 -11.99 51.97 25.76 -13.82 52.69 24.41 -14.90 51.87 25.14 3 0 10.65-999 ?-999 ?-999 ? NA NA A 222 mPRO^A 166 -12.38 54.19 25.78 -12.95 54.92 25.40 -11.75 54.05 28.18 -12.91 54.28 28.51 -11.28 54.37 26.74 -10.92 55.85 26.57 3 0 14.14-999 ?-999 ?-999 ? NA NA A 222 mASP.A 167 -10.85 53.52 29.03 -9.95 53.35 28.63 -11.55 54.54 31.18 -12.48 54.59 31.96 -11.24 53.24 30.44 -10.15 52.49 31.16 2 0 17.22-999 ?-999 ?-999 ? NA NA A 222 mARG.A 168 -10.81 55.62 30.89 -10.09 55.44 30.22 -11.02 57.97 30.40 -10.38 57.78 29.35 -11.03 56.93 31.48 -9.83 57.29 32.39 2 0 18.99-999 ?-999 ?-999 ? NA NA A 222 mTHR.A 169 -11.65 59.11 30.66 -12.11 59.13 31.54 -10.87 61.42 30.22 -10.81 62.45 29.52 -11.63 60.21 29.70 -13.03 60.70 29.27 2 0 18.53-999 ?-999 ?-999 ? NA NA A 222 mGLU^A 170 -10.30 61.29 31.41 -10.53 60.46 31.91 -8.18 61.67 32.51 -8.30 60.75 33.34 -9.41 62.34 31.91 -10.10 63.27 32.91 2 0 22.15-999 ?-999 ?-999 ? NA NA A 222 mILE^A 171 -7.02 62.12 32.03 -7.10 62.92 31.44 -4.82 62.52 32.92 -4.48 63.53 32.26 -5.75 61.49 32.34 -5.12 60.74 31.14 3 0 23.80-999 ?-999 ?-999 ? NA NA A 222 mLYS.A 172 -4.35 62.24 34.14 -4.66 61.38 34.54 -2.03 63.16 34.15 -1.67 62.15 33.58 -3.43 63.21 34.80 -3.34 63.00 36.34 2 0 27.56-999 ?-999 ?-999 ? NA NA A 222 mPRO.A 173 -1.25 64.24 34.29 -1.69 65.01 34.77 0.99 63.06 34.22 0.98 62.71 35.43 0.16 64.25 33.78 0.74 65.56 34.30 3 0 29.02-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY.A 174 1.68 62.43 33.26 1.66 62.87 32.37 1.57 59.96 33.63 2.14 58.86 33.71 2.39 61.21 33.50-999.99-999.99-999.99 1 0 29.19-999 ?-999 ?-999 ? O4 SO4 A 221 mGLY.A 175 0.24 60.11 33.66 -0.08 61.05 33.63 -1.01 58.38 32.38 -0.62 58.90 31.32 -0.63 58.96 33.74-999.99-999.99-999.99 1 0 26.97-999 ?-999 ?-999 ? NA NA A 222 mSER^A 176 -1.76 57.29 32.41 -1.96 56.95 33.33 -3.55 55.95 31.42 -3.99 55.73 32.58 -2.22 56.66 31.19 -1.16 55.71 30.64 2 0 23.54-999 ?-999 ?-999 ? NA NA A 222 mTHR^A 177 -4.20 55.59 30.32 -3.77 55.89 29.47 -5.40 53.80 29.21 -4.61 53.96 28.28 -5.44 54.81 30.38 -6.71 55.70 30.40 2 0 20.47-999 ?-999 ?-999 ? NA NA A 222 mLEU^A 178 -6.19 52.75 29.29 -6.69 52.66 30.15 -7.47 52.21 27.26 -8.55 52.55 27.76 -6.28 51.83 28.14 -6.43 50.39 28.65 3 0 17.94-999 ?-999 ?-999 ? NA NA A 222 mLEU^A 179 -7.21 52.22 25.96 -6.23 52.21 25.76 -8.59 50.82 24.60 -7.74 50.10 24.12 -8.26 52.25 24.93 -7.76 52.98 23.68 3 0 14.27-999 ?-999 ?-999 ? NA NA A 222 mARG^A 180 -9.79 50.35 24.91 -10.43 51.01 25.31 -10.70 48.83 23.26 -11.73 49.39 23.04 -10.07 48.93 24.65 -11.09 48.37 25.63 2 0 13.05-999 ?-999 ?-999 ? NA NA A 222 mILE^A 181 -10.10 48.06 22.37 -9.33 47.56 22.77 -11.02 46.50 20.78 -10.50 45.55 21.36 -10.51 47.94 20.98 -9.30 48.27 20.07 3 0 10.51-999 ?-999 ?-999 ? NA NA A 222 mALA^A 182 -12.11 46.37 20.02 -12.55 47.23 19.77 -12.98 45.04 18.10 -13.60 46.02 17.63 -12.58 45.04 19.60 -13.74 44.56 20.49 2 0 9.79-999 ?-999 ?-999 ? NA NA A 222 mVAL^A 183 -12.53 44.03 17.37 -11.91 43.42 17.87 -13.76 42.56 15.84 -13.37 41.52 16.37 -12.92 43.84 15.95 -11.72 43.85 14.97 3 0 9.35-999 ?-999 ?-999 ? NA NA A 222 mASP~A 184 -14.94 42.67 15.21 -15.11 43.59 14.85 -15.81 41.01 13.63 -16.33 41.64 12.69 -15.90 41.57 15.07 -17.33 42.05 15.39 2 0 10.11-999 ?-999 ?-999 ? NA NA A 222 mPRO~A 185 -15.12 39.86 13.46 -14.74 39.46 14.29 -16.30 38.79 11.52 -16.39 38.67 10.30 -14.97 39.27 12.13 -14.04 38.07 12.37 3 0 12.86-999 ?-999 ?-999 ? NA NA A 222 mGLN~A 186 -17.28 38.47 12.36 -17.01 38.50 13.33 -19.37 39.25 11.22 -20.17 39.01 10.28 -18.63 38.09 11.90 -19.48 37.50 13.03 2 0 13.62-999 ?-999 ?-999 ? NA NA A 222 mVAL~A 187 -19.09 40.48 11.66 -18.46 40.51 12.44 -18.97 41.86 9.72 -19.65 42.12 8.74 -19.65 41.67 11.05 -19.55 42.96 11.97 3 0 10.51-999 ?-999 ?-999 ? NA NA A 222 mMETA 188 -17.65 41.70 9.68 -17.23 41.50 10.57 -17.37 40.79 7.38 -17.49 41.12 6.19 -16.90 41.81 8.43 -15.40 41.60 8.67 2 0 11.61-999 ?-999 ?-999 ? NA NA A 222 mLYS~A 189 -17.61 39.56 7.84 -17.36 39.46 8.81 -19.54 38.87 6.47 -19.70 38.94 5.25 -18.16 38.47 7.05 -18.17 37.18 7.90 2 0 15.08-999 ?-999 ?-999 ? NA NA A 222 mALA~A 190 -20.50 39.15 7.36 -20.21 39.01 8.30 -21.83 40.82 6.02 -22.76 40.98 5.25 -21.84 39.62 6.99 -22.66 39.93 8.23 2 0 14.57-999 ?-999 ?-999 ? NA NA A 222 mGLU~A 191 -20.75 41.60 6.02 -20.07 41.34 6.70 -19.75 42.42 3.87 -19.45 43.31 3.07 -20.59 42.74 5.11 -19.93 43.92 5.84 2 0 13.22-999 ?-999 ?-999 ? NA NA A 222 mGLY.A 192 -19.32 41.16 3.74 -19.64 40.54 4.46 -17.14 41.45 2.54 -16.67 41.76 1.45 -18.47 40.74 2.63-999.99-999.99-999.99 1 0 14.97-999 ?-999 ?-999 ? O3 SO4 A 221 mTRP.A 193 -16.55 41.75 3.70 -17.12 41.58 4.51 -14.25 41.12 4.14 -14.58 40.31 5.01 -15.18 42.27 3.75 -15.03 43.44 4.75 3 0 12.44-999 ?-999 ?-999 ? O3 SO4 A 221 mGLN.A 194 -13.10 41.05 3.47 -13.01 41.73 2.75 -11.09 40.72 4.75 -10.43 40.04 5.53 -12.09 40.07 3.79 -11.43 39.57 2.49 2 0 14.49-999 ?-999 ?-999 ? O3 SO4 A 221 mSER^A 195 -11.02 42.04 4.68 -11.62 42.45 4.00 -10.73 44.22 5.77 -11.60 44.72 5.00 -10.14 42.83 5.53 -8.75 42.92 4.90 2 0 11.80-999 ?-999 ?-999 ? O3 SO4 A 221 mILE^A 196 -10.30 44.84 6.87 -9.72 44.29 7.46 -9.44 47.07 7.35 -8.39 46.58 7.72 -10.67 46.22 7.14 -11.62 46.38 8.36 3 0 8.15-999 ?-999 ?-999 ? O3 SO4 A 221 mALA^A 197 -9.59 48.36 7.09 -10.46 48.61 6.65 -9.42 50.53 7.88 -10.04 51.22 7.07 -8.59 49.32 7.41 -7.72 49.63 6.19 2 0 6.11-999 ?-999 ?-999 ? O1 SO4 A 221 mALA^A 198 -9.52 50.71 9.19 -8.89 50.17 9.75 -9.83 52.58 10.77 -8.85 52.17 11.44 -10.49 51.65 9.73 -11.64 50.87 10.31 2 0 3.28-999 ?-999 ?-999 ? O1 SO4 A 221 mASP^A 199 -10.30 53.81 10.86 -11.04 54.01 10.22 -10.56 54.82 13.13 -11.78 54.83 13.14 -9.78 54.77 11.82 -9.77 56.20 11.26 2 0 3.82-999 ?-999 ?-999 ? O1 SO4 A 221 mILE^A 200 -9.81 54.86 14.24 -8.86 54.54 14.14 -10.07 56.86 15.55 -8.94 57.23 15.49 -10.38 55.37 15.47 -9.80 54.65 16.75 3 0 6.66-999 ?-999 ?-999 ? O4 SO4 A 221 mSER^A 201 -11.08 57.71 15.69 -11.98 57.27 15.75 -11.04 59.65 17.19 -12.05 59.33 17.86 -10.86 59.14 15.76 -11.84 59.89 14.85 2 0 7.51-999 ?-999 ?-999 ? O4 SO4 A 221 mILE^A 202 -10.03 60.39 17.66 -9.30 60.55 16.99 -9.94 62.39 19.02 -9.03 62.92 18.47 -10.04 60.91 19.04 -8.84 60.31 19.92 3 0 11.30-999 ?-999 ?-999 ? O4 SO4 A 221 mILE^A 203 -10.90 63.07 19.62 -11.68 62.52 19.92 -10.38 64.75 21.28 -11.01 64.23 22.17 -10.78 64.50 19.81 -12.07 65.23 19.44 3 0 13.73-999 ?-999 ?-999 ? O4 SO4 A 221 mCYH^A 204 -9.33 65.53 21.49 -8.99 65.99 20.67 -8.19 67.07 22.92 -8.15 67.83 21.93 -8.73 65.68 22.82 -7.62 64.63 23.06 2 0 17.21-999 ?-999 ?-999 ? O4 SO4 A 221 mASN.A 205 -7.70 67.41 24.10 -7.70 66.68 24.78 -5.73 68.83 24.25 -5.09 69.54 25.03 -7.23 68.75 24.37 -7.72 69.25 25.75 2 0 20.64-999 ?-999 ?-999 ? O4 SO4 A 221 mASP.A 206 -5.15 68.07 23.30 -5.76 67.39 22.90 -3.67 69.36 21.85 -4.15 69.20 20.73 -3.75 68.21 22.90 -3.21 66.87 22.38 2 0 20.63-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 207 -3.05 70.51 22.20 -2.58 70.49 23.09 -2.37 71.47 19.98 -2.73 72.10 19.01 -3.09 71.69 21.33 -2.36 72.76 22.16 3 0 22.32-999 ?-999 ?-999 ? O4 SO4 A 221 mGLN.A 208 -1.38 70.58 19.94 -1.21 70.14 20.82 -1.30 69.23 17.80 -0.88 69.12 16.67 -0.63 70.24 18.75 0.73 69.67 19.15 2 0 21.36-999 ?-999 ?-999 ? O4 SO4 A 221 mALA.A 209 -2.29 68.47 18.26 -2.50 68.65 19.22 -4.30 67.08 18.14 -4.41 65.96 18.70 -2.99 67.50 17.47 -2.10 66.28 17.16 2 0 17.54-999 ?-999 ?-999 ? O4 SO4 A 221 mPRO.A 210 -5.29 68.00 18.14 -5.10 68.83 17.61 -7.46 66.70 18.25 -8.36 66.19 18.93 -6.56 67.77 18.86 -7.26 69.13 18.79 3 0 16.65-999 ?-999 ?-999 ? O4 SO4 A 221 mLEU^A 211 -7.23 66.38 16.97 -6.57 66.96 16.51 -6.83 64.22 15.93 -5.97 64.44 15.05 -7.90 65.28 16.30 -8.74 65.78 15.10 3 0 12.88-999 ?-999 ?-999 ? O4 SO4 A 221 mARG^A 212 -6.89 63.06 16.61 -7.69 62.95 17.20 -6.47 60.79 15.91 -7.57 60.47 16.27 -5.85 62.05 16.47 -5.23 61.81 17.87 2 0 12.00-999 ?-999 ?-999 ? O4 SO4 A 221 mARG^A 213 -5.82 60.10 14.96 -4.93 60.47 14.70 -5.50 57.72 14.50 -4.29 57.81 14.26 -6.41 58.90 14.39 -6.84 59.09 12.91 2 0 9.04-999 ?-999 ?-999 ? O4 SO4 A 221 mILE^A 214 -6.10 56.63 14.91 -7.06 56.74 15.17 -5.95 54.53 13.82 -7.16 54.29 13.72 -5.43 55.38 14.97 -5.77 54.63 16.31 3 0 9.04-999 ?-999 ?-999 ? O1 SO4 A 221 mLYS^A 215 -5.05 54.09 12.96 -4.13 54.46 13.11 -5.35 51.72 12.43 -4.32 51.26 12.89 -5.39 53.15 11.89 -4.38 53.34 10.74 2 0 7.27-999 ?-999 ?-999 ? O1 SO4 A 221 mVAL^A 216 -6.47 51.03 12.37 -7.25 51.56 12.04 -6.79 48.77 11.48 -7.68 49.03 10.65 -6.58 49.65 12.74 -7.75 49.44 13.73 3 0 8.19-999 ?-999 ?-999 ? O1 SO4 A 221 mLYS^A 217 -5.97 47.74 11.35 -5.25 47.74 12.05 -6.38 45.35 10.87 -5.90 44.98 11.96 -6.08 46.72 10.31 -4.80 46.65 9.50 2 0 9.73-999 ?-999 ?-999 ? O1 SO4 A 221 mALA^A 218 -7.20 44.60 10.14 -7.53 45.06 9.31 -7.99 42.49 9.21 -8.48 43.10 8.26 -7.59 43.26 10.50 -8.75 43.29 11.49 2 0 12.09-999 ?-999 ?-999 ? O1 SO4 A 221 mGLU^A 219 -7.73 41.19 9.18 -7.21 40.87 9.97 -8.82 39.05 8.59 -8.53 38.62 9.73 -8.18 40.32 8.07 -7.05 40.03 7.07 2 0 14.37-999 ?-999 ?-999 ? O3 SO4 A 221 mLEU.A 220 -9.71 38.46 7.80 -9.79 38.85 6.89 -9.66 36.08 8.67 -8.64 35.81 8.06 -10.49 37.31 8.27 -11.57 36.92 7.26 3 0 16.54-999 ?-999 ?-999 ? O3 SO4 A 221