HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 14-NOV-06 2NWA COMPND HYPOTHETICAL PROTEIN YTMB; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 STRAIN: 168; SOURCE 5 GENE: YTMB; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR W.ZHOU,F.FOROUHAR,J.SEETHARAMAN,D.WANG,K.CUNNINGHAM,L.-C.MA, AUTHOR 2 Y.FANG,R.XIAO,M.C.BARAN,T.B.ACTON,G.T.MONTELIONE,J.F.HUNT, AUTHOR 3 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 3 8 HET MSE A 37 8 HET MSE A 41 8 HET MSE B 1 8 HET MSE B 3 8 HET MSE B 37 8 HET MSE B 41 8 HET MSE C 1 8 HET MSE C 3 8 HET MSE C 37 8 HET MSE C 41 8 HET MSE D 1 8 HET MSE D 3 8 HET MSE D 37 8 HET MSE D 41 8 HET MSE E 1 8 HET MSE E 3 8 HET MSE E 37 8 HET MSE E 41 8 HET MSE F 1 8 HET MSE F 3 8 HET MSE F 37 8 HET MSE F 41 8 HET MSE G 1 8 HET MSE G 3 8 HET MSE G 37 8 HET MSE G 41 8 HET MSE H 1 8 HET MSE H 3 8 HET MSE H 37 8 HET MSE H 41 8 HET SO4 A 201 5 HET SO4 B 201 5 HET SO4 C 201 5 HET SO4 D 201 5 HET SO4 E 201 5 HET SO4 F 201 5 HET SO4 G 201 5 HET SO4 H 201 5 SITE 1 AC1 3 GLU A 6 ARG A 33 LYS A 47 SITE 1 AC2 4 LYS B 14 LYS B 29 ARG B 33 HOH B 225 SITE 1 AC3 3 LYS C 14 LYS C 29 ARG C 33 SITE 1 AC4 4 LYS D 14 LYS D 29 ARG D 33 LYS D 47 SITE 1 AC5 2 LYS E 29 ARG E 33 SITE 1 AC6 3 GLU F 6 ARG F 33 LYS F 47 SITE 1 AC7 3 LYS G 14 LYS G 29 ARG G 33 SITE 1 AC8 4 LYS H 14 LYS H 29 ARG H 33 LYS H 47 mMETA 1 -2.37 68.57 1.41 -1.88 69.43 1.22 -3.22 66.42 0.45 -4.24 66.45 -0.25 -3.10 67.32 1.69 -4.49 67.61 2.25 2 0 9.71-999 ?-999 ?-999 ? O3 SO4 C 201 mGLY.A 2 -2.16 65.65 0.18 -1.40 65.76 0.82 -2.98 65.11 -2.16 -3.81 64.32 -2.61 -2.14 64.74 -0.96-999.99-999.99-999.99 1 0 7.79-999 ?-999 ?-999 ? O4 SO4 C 201 mMETA 3 -2.75 66.32 -2.69 -2.05 66.82 -2.18 -2.54 66.65 -5.08 -1.63 67.44 -5.32 -3.43 66.86 -3.86 -3.69 68.36 -3.67 2 0 11.10-999 ?-999 ?-999 ? O4 SO4 C 201 mPRO.A 4 -2.77 65.59 -5.86 -3.54 65.01 -5.56 -2.40 66.06 -8.31 -3.60 66.17 -8.61 -1.96 65.31 -7.04 -2.10 63.79 -7.19 3 0 11.21-999 ?-999 ?-999 ? O4 SO4 C 201 mVAL.A 5 -1.42 66.58 -9.05 -0.51 66.44 -8.68 -0.65 66.94 -11.33 0.44 66.50 -10.97 -1.71 67.31 -10.29 -1.66 68.83 -10.10 3 0 11.36-999 ?-999 ?-999 ? O4 SO4 A 201 mGLU.A 6 -0.96 67.14 -12.60 -1.89 67.49 -12.76 0.28 68.13 -14.45 -0.63 68.87 -14.81 -0.02 66.84 -13.67 -0.61 65.80 -14.60 2 0 -8.39-999 ?-999 ?-999 ? O4 SO4 A 201s mPHE.A 7 1.56 68.40 -14.68 2.21 67.74 -14.30 2.21 69.18 -16.88 3.05 68.33 -17.17 1.95 69.57 -15.44 3.21 70.22 -14.86 3 0 9.22-999 ?-999 ?-999 ? O1 SO4 A 201 mASN.A 8 1.47 69.82 -17.79 0.83 70.50 -17.43 2.20 70.73 -19.92 1.86 71.85 -19.62 1.62 69.53 -19.20 0.26 69.14 -19.79 2 0 7.28-999 ?-999 ?-999 ? O1 SO4 A 201 mTHR.A 9 3.09 70.49 -20.87 3.29 69.52 -21.03 3.19 71.59 -23.03 3.44 72.53 -23.78 3.70 71.57 -21.60 5.23 71.43 -21.60 2 0 9.87-999 ?-999 ?-999 ? O1 SO4 A 201 mLEU.A 10 2.48 70.54 -23.41 2.35 69.86 -22.70 0.51 69.91 -24.78 0.11 69.15 -23.89 1.93 70.42 -24.76 2.80 69.47 -25.60 3 0 8.70-999 ?-999 ?-999 ? O1 SO4 A 201 mILE^A 11 -0.26 70.33 -25.78 0.18 70.97 -26.41 -1.62 68.65 -26.81 -1.29 68.75 -27.98 -1.64 69.86 -25.91 -2.55 70.89 -26.59 3 0 7.87-999 ?-999 ?-999 ? O1 SO4 A 201 mVAL^A 12 -1.95 67.48 -26.27 -2.16 67.54 -25.29 -3.45 65.78 -27.19 -4.01 65.19 -26.27 -2.00 66.24 -27.06 -1.20 65.10 -26.39 3 0 6.41-999 ?-999 ?-999 ? O3 SO4 A 201 mTHR.A 13 -4.07 66.07 -28.33 -3.50 66.56 -28.99 -5.49 64.29 -29.24 -5.10 64.15 -30.39 -5.46 65.67 -28.59 -6.15 66.63 -29.57 2 0 8.39-999 ?-999 ?-999 ? O3 SO4 A 201 mLYS.A 14 -5.94 63.27 -28.52 -6.23 63.50 -27.59 -7.17 61.90 -30.09 -7.90 60.91 -30.18 -6.01 61.93 -29.10 -6.25 60.89 -28.00 2 0 8.16-999 ?-999 ?-999 ? O2 SO4 A 201 mGLY.A 15 -7.35 62.99 -30.83 -6.69 63.72 -30.67 -9.75 63.17 -31.02 -10.82 63.03 -31.60 -8.44 63.07 -31.77-999.99-999.99-999.99 1 0 7.21-999 ?-999 ?-999 ? O3 SO4 H 201 mLYS.A 16 -9.67 63.44 -29.72 -8.74 63.54 -29.37 -11.26 64.98 -28.59 -12.08 65.22 -27.70 -10.87 63.55 -28.89 -10.66 62.78 -27.59 2 0 9.69-999 ?-999 ?-999 ? O3 SO4 H 201 mGLU.A 17 -10.69 65.94 -29.32 -10.05 65.62 -30.01 -12.34 67.70 -29.75 -12.73 67.09 -30.75 -11.03 67.33 -29.08 -9.92 68.26 -29.58 2 0 11.82-999 ?-999 ?-999 ? O3 SO4 H 201 mVAL^A 18 -13.02 68.70 -29.21 -12.57 69.12 -28.42 -14.28 70.64 -29.97 -13.89 71.41 -29.09 -14.30 69.14 -29.73 -15.43 68.82 -28.72 3 0 13.35-999 ?-999 ?-999 ? O3 SO4 H 201 mARG^A 19 -14.70 71.07 -31.15 -14.97 70.37 -31.80 -16.08 73.06 -30.95 -17.11 72.47 -31.26 -14.73 72.51 -31.40 -14.50 72.82 -32.88 2 0 15.45-999 ?-999 ?-999 ? O3 SO4 H 201 mILE.A 20 -16.06 74.15 -30.21 -15.15 74.52 -30.02 -17.56 76.03 -30.50 -18.64 76.63 -30.41 -17.30 74.76 -29.73 -17.22 75.08 -28.22 3 0 18.88-999 ?-999 ?-999 ? O3 SO4 H 201 mASP.A 21 -16.56 76.46 -31.26 -15.73 75.90 -31.22 -15.86 77.42 -33.35 -15.69 76.27 -33.78 -16.68 77.65 -32.08 -16.16 78.88 -31.35 2 0 20.42-999 ?-999 ?-999 ? O3 SO4 H 201 mGLU.A 22 -15.33 78.48 -33.94 -15.51 79.36 -33.49 -13.11 77.91 -34.94 -12.64 76.96 -35.57 -14.56 78.33 -35.17 -14.59 79.62 -35.99 2 0 19.92-999 ?-999 ?-999 ? O3 SO4 H 201 mASN.A 23 -12.41 78.60 -34.06 -12.89 79.35 -33.60 -10.74 77.79 -32.38 -9.61 77.44 -32.06 -11.02 78.25 -33.81 -10.13 79.44 -34.16 2 0 19.60-999 ?-999 ?-999 ? O3 SO4 H 201 mILE^A 24 -11.76 77.77 -31.54 -12.64 78.07 -31.92 -12.11 75.92 -29.94 -13.23 75.60 -30.34 -11.58 77.33 -30.15 -12.25 78.31 -29.14 3 0 18.95-999 ?-999 ?-999 ? O1 SO4 A 201 mPHE^A 25 -11.31 75.08 -29.29 -10.44 75.48 -29.00 -11.77 73.41 -27.55 -11.48 74.27 -26.72 -11.70 73.70 -29.05 -10.67 72.77 -29.70 3 0 16.01-999 ?-999 ?-999 ? O1 SO4 A 201 mTHR^A 26 -12.19 72.20 -27.20 -12.46 71.61 -27.96 -11.67 70.40 -25.76 -11.95 69.58 -26.63 -12.23 71.80 -25.80 -13.66 71.79 -25.22 2 0 13.84-999 ?-999 ?-999 ? O1 SO4 A 201 mLEU^A 27 -10.84 70.14 -24.76 -10.69 70.91 -24.14 -10.40 68.40 -23.13 -10.19 69.19 -22.21 -10.22 68.85 -24.58 -8.73 68.93 -24.90 3 0 10.25-999 ?-999 ?-999 ? O1 SO4 A 201 mGLU^A 28 -10.79 67.15 -22.94 -10.93 66.62 -23.78 -9.87 65.63 -21.33 -9.60 64.72 -22.12 -10.99 66.61 -21.62 -12.33 65.90 -21.54 2 0 9.23-999 ?-999 ?-999 ? O2 SO4 A 201 mLYS^A 29 -9.19 65.84 -20.21 -9.49 66.64 -19.69 -8.41 64.31 -18.47 -9.20 64.82 -17.67 -8.09 64.96 -19.81 -6.79 65.75 -19.71 2 0 6.12-999 ?-999 ?-999 ? O2 SO4 A 201 mASP^A 30 -7.78 63.16 -18.24 -7.18 62.87 -18.97 -7.00 62.94 -15.96 -5.82 63.13 -16.26 -7.98 62.42 -17.00 -7.73 60.94 -17.25 2 0 6.50-999 ?-999 ?-999 ? O2 SO4 A 201 mGLY.A 31 -7.49 63.19 -14.75 -8.46 62.99 -14.64 -6.64 65.23 -13.70 -7.04 65.83 -14.70 -6.64 63.71 -13.69-999.99-999.99-999.99 1 0 8.63-999 ?-999 ?-999 ? O4 SO4 A 201 mTYR.A 32 -6.23 65.86 -12.61 -5.98 65.26 -11.85 -4.90 67.82 -13.22 -3.84 67.71 -12.64 -6.18 67.33 -12.56 -6.23 67.81 -11.10 3 0 10.24-999 ?-999 ?-999 ? O1 SO4 A 201 mARG^A 33 -4.99 68.35 -14.43 -5.92 68.38 -14.80 -3.60 70.36 -15.00 -4.54 71.11 -14.74 -3.80 68.85 -15.13 -3.88 68.49 -16.63 2 0 -8.19-999 ?-999 ?-999 ? O1 SO4 A 201s mVAL^A 34 -2.35 70.81 -15.15 -1.68 70.08 -15.30 -1.43 72.57 -16.46 -0.47 71.95 -16.92 -2.00 72.23 -15.09 -0.89 72.54 -14.01 3 0 10.57-999 ?-999 ?-999 ? O1 SO4 A 201 mTYR.A 35 -2.04 73.52 -17.13 -2.82 73.93 -16.67 -1.19 75.39 -18.40 -1.82 76.18 -17.69 -1.56 73.91 -18.44 -2.67 73.70 -19.49 3 0 10.69-999 ?-999 ?-999 ? O1 SO4 A 201 mPRO.A 36 -0.13 75.79 -19.13 0.35 75.07 -19.63 -0.97 77.93 -19.69 -1.59 77.46 -20.63 0.26 77.20 -19.15 1.41 77.22 -20.14 3 0 13.96-999 ?-999 ?-999 ? O1 SO4 A 201 mMETA 37 -1.33 79.06 -19.10 -0.73 79.35 -18.34 -2.08 81.03 -20.36 -1.01 81.59 -20.13 -2.50 79.80 -19.54 -3.31 80.22 -18.32 2 0 16.21-999 ?-999 ?-999 ? O1 SO4 D 201 mGLU.A 38 -2.92 81.42 -21.32 -3.73 80.86 -21.42 -1.32 82.46 -22.91 -0.97 83.32 -23.72 -2.63 82.60 -22.16 -2.56 83.85 -21.29 2 0 16.47-999 ?-999 ?-999 ? O1 SO4 D 201 mILE.A 39 -0.58 81.39 -22.63 -0.99 80.77 -21.97 0.62 80.20 -24.44 0.01 79.14 -24.31 0.72 81.17 -23.27 1.74 80.60 -22.26 3 0 14.26-999 ?-999 ?-999 ? O1 SO4 D 201 mPRO^A 40 1.21 80.56 -25.59 1.67 81.45 -25.57 2.02 78.44 -26.61 3.15 78.50 -26.13 1.18 79.70 -26.77 1.70 80.62 -27.87 3 0 16.35-999 ?-999 ?-999 ? O1 SO4 D 201 mMETA 41 1.46 77.31 -27.02 0.54 77.42 -27.40 1.82 75.14 -28.10 0.88 75.41 -28.86 2.15 76.04 -26.92 1.76 75.33 -25.63 2 0 14.35-999 ?-999 ?-999 ? O1 SO4 A 201 mASP^A 42 2.58 74.06 -28.23 3.28 73.96 -27.53 1.20 72.18 -29.12 0.88 71.80 -27.99 2.39 73.11 -29.32 3.66 72.29 -29.50 2 0 13.31-999 ?-999 ?-999 ? O1 SO4 A 201 mVAL^A 43 0.54 71.82 -30.21 0.89 72.22 -31.06 -0.38 69.79 -31.16 0.01 70.04 -32.30 -0.60 70.90 -30.15 -1.95 71.63 -30.44 3 0 11.68-999 ?-999 ?-999 ? O1 SO4 A 201 mARG^A 44 -0.63 68.56 -30.73 -0.95 68.50 -29.78 -1.47 66.32 -31.36 -2.11 66.28 -30.32 -0.43 67.40 -31.60 0.99 66.84 -31.41 2 0 10.70-999 ?-999 ?-999 ? O3 SO4 A 201 mLYS.A 45 -1.65 65.45 -32.35 -1.06 65.61 -33.14 -2.11 63.28 -31.34 -2.84 62.77 -30.51 -2.62 64.36 -32.28 -2.84 63.76 -33.66 2 0 10.21-999 ?-999 ?-999 ? O3 SO4 A 201 mTHR.A 46 -0.83 62.96 -31.48 -0.34 63.48 -32.18 1.17 62.35 -30.22 1.59 63.48 -30.46 -0.23 61.92 -30.67 -0.13 60.60 -31.49 2 0 8.23-999 ?-999 ?-999 ? O3 SO4 A 201 mLYS.A 47 1.88 61.43 -29.56 1.38 60.56 -29.44 4.22 61.57 -30.22 5.33 62.08 -30.14 3.23 61.65 -29.07 3.56 60.59 -28.01 2 0 -6.92-999 ?-999 ?-999 ? O3 SO4 F 201s mPHE.A 48 3.78 60.96 -31.32 2.84 60.63 -31.25 4.43 61.96 -33.47 5.39 62.40 -34.12 4.62 60.80 -32.50 4.27 59.49 -33.20 3 0 7.87-999 ?-999 ?-999 ? O3 SO4 F 201 mGLU.A 50 4.06 64.56 -34.48 3.70 65.49 -34.50 3.38 66.82 -35.18 2.15 66.70 -35.20 4.27 65.61 -35.47 3.99 65.06 -36.86 2 0 12.94-999 ?-999 ?-999 ? O2 SO4 F 201 mLYS.A 51 4.01 67.97 -34.95 5.01 67.90 -35.02 2.13 69.49 -35.56 2.29 69.60 -36.77 3.30 69.20 -34.62 4.27 70.39 -34.62 2 0 14.88-999 ?-999 ?-999 ? O3 SO4 A 201 mSER.A 52 0.95 69.62 -34.96 0.97 69.51 -33.97 -0.62 71.38 -35.74 -1.41 71.83 -36.58 -0.27 69.89 -35.70 -1.41 69.10 -35.06 2 0 14.88-999 ?-999 ?-999 ? O3 SO4 H 201 mGLY^A 53 -0.05 72.14 -34.81 0.56 71.66 -34.18 0.06 74.21 -33.46 0.72 73.60 -32.62 -0.32 73.56 -34.77-999.99-999.99-999.99 1 0 16.95-999 ?-999 ?-999 ? O1 SO4 A 201 mTHR^A 54 -0.36 75.46 -33.29 -0.87 75.83 -34.06 -1.41 76.66 -31.51 -2.34 76.94 -32.26 -0.08 76.20 -32.08 0.78 77.43 -32.38 2 0 16.80-999 ?-999 ?-999 ? O1 SO4 A 201 mALA^A 55 -1.50 76.71 -30.19 -0.68 76.44 -29.69 -2.47 77.80 -28.22 -1.34 77.79 -27.73 -2.74 77.14 -29.55 -3.67 75.94 -29.37 2 0 15.94-999 ?-999 ?-999 ? O1 SO4 A 201 mGLU^A 56 -3.51 78.38 -27.64 -4.36 78.31 -28.16 -4.66 78.79 -25.52 -5.76 79.13 -25.93 -3.41 79.07 -26.35 -3.28 80.57 -26.57 2 0 16.37-999 ?-999 ?-999 ? O1 SO4 A 201 mVAL^A 57 -4.48 78.17 -24.36 -3.53 77.95 -24.15 -6.31 79.13 -23.00 -5.67 80.05 -22.50 -5.60 77.86 -23.48 -5.12 77.04 -22.25 3 0 14.87-999 ?-999 ?-999 ? O1 SO4 A 201 mGLN^A 58 -7.63 79.19 -23.16 -8.03 78.39 -23.61 -9.06 80.05 -21.38 -9.31 80.94 -20.57 -8.39 80.36 -22.72 -9.50 80.73 -23.72 2 0 17.98-999 ?-999 ?-999 ? O1 SO4 A 201 mLYS^A 59 -9.38 78.78 -21.15 -9.15 78.14 -21.89 -9.64 76.99 -19.50 -9.41 76.14 -20.36 -10.01 78.41 -19.90 -11.53 78.54 -20.00 2 0 16.84-999 ?-999 ?-999 ? O1 SO4 A 201 mLEU^A 60 -9.57 76.74 -18.19 -9.78 77.53 -17.62 -10.05 75.11 -16.43 -10.15 75.92 -15.52 -9.22 75.41 -17.67 -7.72 75.37 -17.33 3 0 14.24-999 ?-999 ?-999 ? O1 SO4 A 201 mGLN^A 61 -10.67 73.94 -16.40 -10.54 73.36 -17.20 -11.22 72.15 -14.75 -10.90 71.25 -15.53 -11.46 73.58 -15.23 -12.94 73.79 -15.49 2 0 14.92-999 ?-999 ?-999 ? O1 SO4 A 201 mTRP^A 62 -11.35 71.98 -13.43 -11.58 72.82 -12.94 -12.52 70.29 -12.21 -13.24 71.12 -11.67 -11.18 70.71 -12.78 -10.16 70.81 -11.65 3 0 14.26-999 ?-999 ?-999 ? O1 SO4 A 201 mGLU^A 63 -12.85 69.01 -12.33 -12.17 68.46 -12.80 -14.13 66.97 -11.92 -13.83 66.40 -12.97 -14.12 68.49 -11.83 -15.29 69.08 -12.63 2 0 15.99-999 ?-999 ?-999 ? O1 SO4 A 201 mGLU.A 64 -14.44 66.32 -10.80 -14.64 66.92 -10.03 -13.29 64.16 -11.35 -13.40 63.47 -12.36 -14.50 64.86 -10.74 -15.79 64.39 -11.40 2 0 15.84-999 ?-999 ?-999 ? O2 SO4 A 201 mGLY.A 65 -12.13 64.36 -10.73 -12.17 64.96 -9.93 -10.53 63.99 -12.66 -9.54 63.45 -13.13 -10.91 63.73 -11.21-999.99-999.99-999.99 1 0 12.92-999 ?-999 ?-999 ? O2 SO4 A 201 mARG^A 66 -11.29 64.81 -13.37 -12.08 65.19 -12.89 -10.73 66.57 -14.99 -11.15 67.42 -14.18 -10.96 65.08 -14.77 -12.08 64.57 -15.69 2 0 10.75-999 ?-999 ?-999 ? O2 SO4 A 201 mTHR^A 67 -10.06 66.89 -16.09 -9.76 66.11 -16.64 -10.17 68.52 -17.90 -9.84 67.72 -18.76 -9.78 68.28 -16.44 -8.27 68.62 -16.28 2 0 10.16-999 ?-999 ?-999 ? O1 SO4 A 201 mILE^A 68 -10.88 69.62 -18.15 -11.09 70.17 -17.35 -10.83 71.37 -19.85 -11.15 72.30 -19.15 -11.31 69.96 -19.50 -12.85 69.87 -19.63 3 0 11.32-999 ?-999 ?-999 ? O1 SO4 A 201 mILE^A 69 -10.06 71.51 -20.93 -9.87 70.66 -21.42 -10.19 73.35 -22.59 -10.65 72.59 -23.44 -9.54 72.81 -21.33 -8.03 72.79 -21.60 3 0 11.85-999 ?-999 ?-999 ? O1 SO4 A 201 mTHR^A 70 -10.22 74.67 -22.71 -9.82 75.16 -21.94 -9.64 76.14 -24.46 -9.21 77.12 -23.85 -10.78 75.32 -23.88 -11.93 76.25 -23.49 2 0 14.84-999 ?-999 ?-999 ? O1 SO4 A 201 mTYR^A 71 -9.15 75.75 -25.62 -9.57 74.94 -26.02 -8.40 77.08 -27.59 -9.30 76.62 -28.29 -8.06 76.48 -26.23 -6.83 75.59 -26.34 3 0 15.07-999 ?-999 ?-999 ? O1 SO4 A 201 mLYS^A 72 -7.66 78.13 -27.94 -6.97 78.38 -27.26 -6.70 78.44 -30.11 -5.54 78.71 -29.80 -7.84 78.84 -29.19 -7.80 80.36 -28.94 2 0 18.15-999 ?-999 ?-999 ? O1 SO4 A 201 mLEU^A 73 -7.02 77.79 -31.23 -8.00 77.62 -31.34 -5.53 78.61 -32.94 -6.34 79.24 -33.62 -5.99 77.36 -32.18 -6.58 76.32 -33.15 3 0 18.06-999 ?-999 ?-999 ? O1 SO4 A 201 mTHR^A 74 -4.25 78.96 -32.83 -3.70 78.36 -32.26 -3.02 79.91 -34.80 -2.66 80.85 -35.51 -3.74 80.16 -33.49 -2.80 80.96 -32.57 2 0 20.71-999 ?-999 ?-999 ? O1 SO4 A 201 mSER^A 75 -2.78 78.65 -35.14 -3.10 77.97 -34.48 -1.99 76.84 -36.61 -2.02 76.06 -35.66 -2.11 78.33 -36.39 -0.72 78.97 -36.42 2 0 21.00-999 ?-999 ?-999 ? O3 SO4 H 201 mLEU^A 76 -1.87 76.44 -37.88 -1.89 77.19 -38.54 -0.31 74.80 -38.75 0.28 75.69 -39.35 -1.73 75.03 -38.25 -2.74 74.67 -39.35 3 0 18.18-999 ?-999 ?-999 ? O3 SO4 H 201 mHIS.A 77 0.25 73.62 -38.50 -0.34 72.97 -38.02 1.73 72.78 -40.35 1.65 73.53 -41.31 1.62 73.34 -38.93 2.30 72.37 -37.96 3 0 18.69-999 ?-999 ?-999 ? O3 SO4 H 201 mSER.A 78 1.94 71.47 -40.47 2.00 70.98 -39.60 0.70 70.52 -42.36 0.34 69.34 -42.48 2.07 70.83 -41.79 2.87 69.53 -41.69 2 0 17.64-999 ?-999 ?-999 ? O3 SO4 H 201 mVAL.A 79 -0.06 71.55 -42.72 0.34 72.45 -42.56 -1.25 70.86 -44.74 -1.06 71.67 -45.65 -1.39 71.32 -43.29 -2.26 72.59 -43.23 3 0 16.27-999 ?-999 ?-999 ? O3 SO4 H 201 mASN.A 80 -1.34 69.55 -44.95 -1.50 69.01 -44.12 -2.30 69.44 -47.26 -3.35 69.93 -46.85 -1.22 68.98 -46.28 -1.24 67.46 -46.21 2 0 15.77-999 ?-999 ?-999 ? O4 SO4 H 201 mLEU.A 81 -2.05 69.27 -48.55 -1.17 68.84 -48.75 -4.36 68.98 -49.52 -4.62 68.24 -48.53 -3.01 69.69 -49.58 -2.39 69.51 -50.97 3 0 16.99-999 ?-999 ?-999 ? O4 SO4 H 201 mMETB 1 7.68 84.29 -19.46 8.54 84.67 -19.12 6.01 82.56 -19.07 5.19 81.71 -19.43 6.39 83.72 -19.97 6.55 83.19 -21.39 2 0 7.31-999 ?-999 ?-999 ? O1 SO4 D 201 mGLY.B 2 6.63 82.53 -17.90 7.28 83.27 -17.74 4.88 81.39 -16.65 4.10 82.29 -16.95 6.35 81.47 -16.96-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? O1 SO4 D 201 mMETB 3 4.49 80.28 -16.04 5.23 79.62 -15.87 3.06 80.10 -14.16 3.40 79.14 -13.50 3.12 80.05 -15.66 2.63 78.69 -16.17 2 0 10.57-999 ?-999 ?-999 ? O1 SO4 D 201 mPRO.B 4 2.64 81.24 -13.59 2.40 81.96 -14.25 1.19 80.97 -11.57 0.15 81.31 -12.10 2.53 81.42 -12.15 2.72 82.92 -11.98 3 0 11.33-999 ?-999 ?-999 ? O1 SO4 D 201 mVAL.B 5 1.24 80.20 -10.48 2.17 79.99 -10.18 0.28 79.87 -8.30 1.41 79.97 -7.86 0.04 79.72 -9.80 -0.26 78.22 -10.10 3 0 11.83-999 ?-999 ?-999 ? O2 SO4 B 201 mGLU.B 6 -0.79 79.88 -7.53 -1.66 79.79 -8.02 -1.38 78.81 -5.46 -2.50 78.43 -5.88 -0.70 80.02 -6.09 -1.39 81.32 -5.64 2 0 9.09-999 ?-999 ?-999 ? O3 SO4 B 201 mPHE.B 7 -0.73 78.18 -4.48 0.17 78.56 -4.26 -1.97 77.47 -2.53 -1.35 78.11 -1.70 -1.31 77.01 -3.81 -0.24 75.95 -3.50 3 0 10.02-999 ?-999 ?-999 ? O3 SO4 B 201 mASN.B 8 -3.25 77.14 -2.38 -3.64 76.62 -3.14 -4.41 76.30 -0.41 -4.79 75.29 -1.01 -4.00 77.54 -1.19 -5.25 78.34 -1.60 2 0 8.10-999 ?-999 ?-999 ? O3 SO4 B 201 mTHR.B 9 -4.33 76.37 0.91 -4.01 77.25 1.27 -5.97 75.50 2.51 -6.53 74.60 3.16 -4.69 75.22 1.74 -3.60 74.89 2.74 2 0 10.67-999 ?-999 ?-999 ? O3 SO4 B 201 mLEU.B 10 -6.45 76.73 2.42 -5.89 77.35 1.85 -8.55 78.03 2.22 -8.05 78.71 1.33 -7.67 77.14 3.09 -7.33 77.89 4.39 3 0 9.34-999 ?-999 ?-999 ? O3 SO4 B 201 mILE^B 11 -9.85 78.00 2.46 -10.13 77.36 3.18 -10.99 80.10 2.57 -11.53 80.01 3.67 -10.77 78.85 1.71 -12.17 78.19 1.49 3 0 8.19-999 ?-999 ?-999 ? O3 SO4 B 201 mVAL^B 12 -10.53 81.25 2.08 -10.07 81.17 1.20 -11.68 83.39 2.03 -11.29 84.03 1.06 -10.70 82.51 2.80 -9.36 83.28 2.93 3 0 6.51-999 ?-999 ?-999 ? O3 SO4 B 201 mTHR.B 13 -12.94 83.41 2.45 -13.11 82.83 3.25 -14.04 85.59 2.42 -14.52 85.72 3.55 -13.97 84.21 1.79 -15.38 83.61 1.94 2 0 8.05-999 ?-999 ?-999 ? O3 SO4 B 201 mLYS.B 14 -13.59 86.61 1.71 -13.24 86.37 0.80 -15.07 88.49 2.29 -15.34 89.68 2.11 -13.62 87.98 2.24 -12.78 88.90 1.35 2 0 -7.56-999 ?-999 ?-999 ? O1 SO4 B 201s mGLY.B 15 -16.01 87.57 2.54 -15.67 86.64 2.69 -17.89 88.18 1.17 -18.98 88.71 0.94 -17.41 87.96 2.59-999.99-999.99-999.99 1 0 11.04-999 ?-999 ?-999 ? O4 SO4 B 201 mLYS.B 16 -17.07 87.75 0.21 -16.23 87.33 0.54 -17.87 86.61 -1.87 -17.93 86.52 -3.09 -17.39 87.91 -1.21 -16.17 88.44 -1.96 2 0 10.03-999 ?-999 ?-999 ? O4 SO4 B 201 mGLU.B 17 -18.22 85.61 -1.06 -18.13 85.79 -0.08 -20.16 84.46 -2.02 -20.91 85.22 -1.42 -18.70 84.35 -1.63 -18.52 83.17 -0.67 2 0 11.70-999 ?-999 ?-999 ? O4 SO4 B 201 mVAL^B 18 -20.56 83.67 -3.00 -19.84 83.08 -3.37 -22.50 82.28 -3.49 -21.87 81.35 -3.99 -21.92 83.68 -3.48 -22.00 84.22 -4.91 3 0 15.05-999 ?-999 ?-999 ? O4 SO4 B 201 mARG^B 19 -23.70 82.12 -2.94 -24.11 82.94 -2.55 -25.17 80.61 -4.19 -26.01 81.45 -4.52 -24.32 80.80 -2.93 -25.18 80.61 -1.69 2 0 18.15-999 ?-999 ?-999 ? O3 SO4 B 201 mILE.B 20 -24.92 79.51 -4.89 -24.21 78.93 -4.51 -26.70 78.15 -5.84 -27.57 77.87 -6.67 -25.65 79.21 -6.11 -24.71 78.72 -7.21 3 0 20.32-999 ?-999 ?-999 ? O3 SO4 B 201 mASP.B 21 -26.62 77.55 -4.66 -25.85 77.84 -4.09 -27.78 76.66 -2.75 -27.63 77.75 -2.20 -27.59 76.54 -4.26 -27.11 75.14 -4.62 2 0 22.70-999 ?-999 ?-999 ? O3 SO4 B 201 mGLU.B 22 -28.08 75.55 -2.10 -28.14 74.72 -2.66 -27.03 75.50 0.17 -26.86 76.28 1.12 -28.30 75.56 -0.66 -29.23 74.42 -0.24 2 0 23.61-999 ?-999 ?-999 ? O3 SO4 B 201 mASN.B 23 -26.12 74.59 -0.16 -26.36 74.02 -0.95 -23.64 74.66 -0.23 -22.53 74.58 0.29 -24.89 74.46 0.60 -24.84 73.10 1.29 2 0 21.17-999 ?-999 ?-999 ? O3 SO4 B 201 mILE^B 24 -23.81 74.90 -1.53 -24.76 74.93 -1.84 -22.51 76.60 -2.71 -23.50 77.28 -3.00 -22.65 75.11 -2.40 -22.75 74.29 -3.71 3 0 18.82-999 ?-999 ?-999 ? O3 SO4 B 201 mPHE^B 25 -21.28 77.10 -2.63 -20.59 76.43 -2.39 -19.98 78.66 -4.01 -19.47 77.67 -4.54 -20.99 78.51 -2.88 -20.42 79.13 -1.60 3 0 15.76-999 ?-999 ?-999 ? O3 SO4 B 201 mTHR^B 26 -19.71 79.90 -4.40 -20.23 80.62 -3.94 -17.84 81.30 -4.97 -18.34 82.29 -4.44 -18.71 80.14 -5.44 -19.34 80.47 -6.81 2 0 13.52-999 ?-999 ?-999 ? O3 SO4 B 201 mLEU^B 27 -16.53 81.17 -5.13 -16.25 80.32 -5.57 -14.65 82.55 -5.83 -14.03 81.67 -6.44 -15.61 82.20 -4.71 -14.81 81.72 -3.50 3 0 9.84-999 ?-999 ?-999 ? O3 SO4 B 201 mGLU^B 28 -14.52 83.85 -6.10 -15.08 84.45 -5.54 -12.34 84.87 -6.49 -12.40 85.70 -5.59 -13.62 84.31 -7.15 -14.31 85.40 -7.99 2 0 8.60-999 ?-999 ?-999 ? O4 SO4 B 201 mLYS^B 29 -11.20 84.38 -6.94 -11.29 83.68 -7.65 -9.11 85.41 -7.57 -9.32 85.10 -8.75 -9.94 84.83 -6.43 -9.18 83.67 -5.77 2 0 -5.67-999 ?-999 ?-999 ? O4 SO4 B 201s mASP^B 30 -8.16 86.28 -7.22 -8.11 86.44 -6.23 -6.10 86.00 -8.40 -5.57 85.45 -7.44 -7.30 86.92 -8.18 -6.84 88.25 -7.61 2 0 6.13-999 ?-999 ?-999 ? O4 SO4 B 201 mGLY.B 31 -5.69 85.82 -9.64 -6.21 86.32 -10.34 -5.03 83.51 -10.13 -6.14 83.15 -9.73 -4.57 84.94 -9.94-999.99-999.99-999.99 1 0 8.31-999 ?-999 ?-999 ? O2 SO4 B 201 mTYR.B 32 -4.20 82.68 -10.76 -3.35 83.10 -11.06 -4.21 80.49 -9.72 -3.04 80.25 -9.45 -4.55 81.27 -10.98 -3.76 80.70 -12.16 3 0 10.34-999 ?-999 ?-999 ? O3 SO4 B 201 mARG^B 33 -5.23 80.10 -8.95 -6.13 80.36 -9.29 -5.22 77.84 -7.84 -5.98 77.37 -8.68 -5.01 79.35 -7.72 -5.89 79.89 -6.59 2 0 -8.58-999 ?-999 ?-999 ? O3 SO4 B 201s mVAL^B 34 -4.52 77.08 -7.01 -3.90 77.60 -6.42 -5.24 75.29 -5.59 -4.66 75.63 -4.54 -4.65 75.63 -6.96 -3.28 74.93 -7.08 3 0 11.10-999 ?-999 ?-999 ? O3 SO4 B 201 mTYR.B 35 -6.39 74.64 -5.59 -6.75 74.45 -6.51 -7.19 72.74 -4.31 -7.34 72.08 -5.36 -7.07 74.25 -4.36 -8.46 74.87 -4.31 3 0 11.23-999 ?-999 ?-999 ? O3 SO4 B 201 mPRO.B 36 -7.11 72.15 -3.11 -6.96 72.74 -2.32 -8.64 70.39 -3.54 -9.57 71.10 -3.20 -7.24 70.69 -3.06 -7.05 70.39 -1.58 3 0 14.53-999 ?-999 ?-999 ? O3 SO4 B 201 mMETB 37 -8.80 69.35 -4.35 -7.97 68.85 -4.57 -10.71 67.80 -4.13 -9.97 66.91 -3.70 -10.12 69.02 -4.86 -10.02 68.73 -6.36 2 0 16.79-999 ?-999 ?-999 ? O3 SO4 B 201 mGLU.B 38 -12.03 67.78 -3.97 -12.51 68.57 -4.34 -12.25 66.45 -1.86 -12.85 65.67 -1.11 -12.69 66.65 -3.32 -12.42 65.36 -4.10 2 0 17.88-999 ?-999 ?-999 ? O4 SO4 C 201 mILE.B 39 -11.19 67.15 -1.47 -10.81 67.74 -2.18 -11.20 68.15 0.79 -11.25 69.31 0.42 -10.63 67.07 -0.12 -9.13 67.25 -0.17 3 0 15.76-999 ?-999 ?-999 ? O4 SO4 C 201 mPRO^B 40 -11.61 67.78 2.00 -11.51 66.80 2.20 -11.11 69.66 3.53 -10.01 69.22 3.85 -12.18 68.75 2.96 -12.80 67.85 4.03 3 0 17.88-999 ?-999 ?-999 ? O3 SO4 B 201 mMETB 41 -11.45 70.94 3.65 -12.37 71.15 3.34 -11.28 72.99 4.98 -12.51 73.03 4.97 -10.52 71.93 4.18 -9.75 72.59 3.05 2 0 14.92-999 ?-999 ?-999 ? O3 SO4 B 201 mASP^B 42 -10.53 73.83 5.68 -9.54 73.68 5.57 -11.53 76.12 5.71 -10.91 76.47 4.71 -11.10 74.89 6.51 -10.08 75.30 7.57 2 0 13.80-999 ?-999 ?-999 ? O3 SO4 B 201 mVAL^B 43 -12.60 76.76 6.16 -13.02 76.36 6.97 -13.25 79.07 6.50 -13.79 78.85 7.58 -13.08 77.96 5.48 -14.43 77.71 4.75 3 0 11.93-999 ?-999 ?-999 ? O3 SO4 B 201 mARG^B 44 -12.77 80.27 6.18 -12.35 80.33 5.27 -13.13 82.71 6.41 -12.85 82.88 5.22 -12.87 81.38 7.10 -11.60 81.46 7.95 2 0 10.94-999 ?-999 ?-999 ? O1 SO4 B 201 mLYS.B 45 -13.69 83.67 7.16 -13.86 83.40 8.11 -12.74 85.78 6.35 -12.64 86.49 5.34 -14.00 84.98 6.61 -14.90 85.74 7.58 2 0 10.13-999 ?-999 ?-999 ? O1 SO4 B 201 mTHR.B 46 -11.77 85.68 7.25 -11.97 85.08 8.02 -9.36 85.53 7.48 -9.55 84.51 8.13 -10.52 86.41 7.08 -10.47 87.69 7.95 2 0 8.10-999 ?-999 ?-999 ? O1 SO4 B 201 mLYS.B 47 -8.17 85.93 7.07 -8.18 86.78 6.54 -6.73 85.09 8.90 -5.78 84.42 9.35 -6.96 85.20 7.39 -5.77 85.88 6.70 2 0 7.50-999 ?-999 ?-999 ? O1 SO4 B 201 mPHE.B 48 -7.60 85.74 9.69 -8.29 86.25 9.18 -8.29 84.49 11.66 -9.48 84.34 11.37 -7.53 85.70 11.15 -8.15 86.97 11.77 3 0 11.18-999 ?-999 ?-999 ? O1 SO4 B 201 mGLU.B 50 -11.54 83.52 12.80 -11.71 84.49 12.65 -12.10 81.19 12.09 -12.76 81.68 11.17 -11.28 82.10 13.03 -11.54 81.76 14.51 2 0 14.59-999 ?-999 ?-999 ? O1 SO4 B 201 mLYS^B 51 -12.03 79.88 12.34 -11.48 79.65 13.14 -14.22 79.05 11.41 -14.94 79.03 12.41 -12.72 78.87 11.51 -12.41 77.47 12.03 2 0 15.25-999 ?-999 ?-999 ? O1 SO4 B 201 mSER^B 52 -14.69 79.22 10.19 -14.00 79.21 9.47 -16.80 78.13 9.55 -18.02 78.03 9.60 -16.11 79.42 9.93 -16.28 80.43 8.81 2 0 15.63-999 ?-999 ?-999 ? O1 SO4 B 201 mGLY^B 53 -16.01 77.14 9.14 -15.03 77.35 9.11 -15.66 74.99 7.93 -14.48 75.29 7.73 -16.57 75.85 8.77-999.99-999.99-999.99 1 0 17.07-999 ?-999 ?-999 ? O3 SO4 B 201 mTHR^B 54 -16.23 73.89 7.43 -17.19 73.77 7.67 -16.18 72.86 5.23 -17.42 72.90 5.14 -15.48 72.97 6.58 -15.42 71.57 7.23 2 0 17.09-999 ?-999 ?-999 ? O3 SO4 B 201 mALA^B 55 -15.38 72.71 4.17 -14.41 72.68 4.38 -15.07 71.75 1.93 -13.94 71.40 2.29 -15.94 72.60 2.83 -16.12 73.99 2.22 2 0 16.19-999 ?-999 ?-999 ? O3 SO4 B 201 mGLU^B 56 -15.60 71.42 0.75 -16.52 71.78 0.61 -15.17 71.16 -1.61 -16.32 71.26 -2.02 -14.90 70.60 -0.23 -15.39 69.16 -0.15 2 0 16.73-999 ?-999 ?-999 ? O3 SO4 B 201 mVAL^B 57 -14.11 71.52 -2.33 -13.23 71.38 -1.87 -14.77 71.04 -4.68 -14.20 69.96 -4.84 -14.23 72.08 -3.67 -12.87 72.63 -4.16 3 0 15.20-999 ?-999 ?-999 ? O3 SO4 B 201 mGLN^B 58 -15.87 71.37 -5.35 -16.24 72.27 -5.13 -15.94 70.80 -7.75 -15.78 69.93 -8.60 -16.46 70.46 -6.34 -17.99 70.57 -6.33 2 0 18.23-999 ?-999 ?-999 ? O3 SO4 B 201 mLYS^B 59 -15.68 72.08 -7.99 -15.85 72.70 -7.22 -14.24 73.69 -9.18 -14.39 74.55 -8.30 -15.19 72.50 -9.28 -16.37 72.87 -10.19 2 0 17.02-999 ?-999 ?-999 ? O3 SO4 B 201 mLEU^B 60 -13.26 73.75 -10.07 -13.25 72.99 -10.73 -12.00 75.26 -11.52 -11.72 74.41 -12.36 -12.31 74.86 -10.08 -11.02 74.42 -9.35 3 0 14.43-999 ?-999 ?-999 ? O3 SO4 B 201 mGLN^B 61 -12.07 76.55 -11.81 -12.35 77.15 -11.06 -10.84 78.21 -13.20 -10.81 79.02 -12.26 -11.75 77.00 -13.17 -13.02 77.31 -13.97 2 0 14.98-999 ?-999 ?-999 ? O3 SO4 B 201 mTRP^B 62 -10.07 78.31 -14.27 -10.18 77.57 -14.93 -9.63 80.13 -15.71 -10.08 79.48 -16.65 -9.15 79.41 -14.47 -7.73 78.90 -14.69 3 0 14.26-999 ?-999 ?-999 ? O3 SO4 B 201 mGLU^B 63 -9.55 81.46 -15.72 -9.19 81.85 -14.87 -9.60 83.72 -16.65 -9.94 84.33 -15.63 -9.97 82.26 -16.86 -11.47 82.14 -17.08 2 0 15.83-999 ?-999 ?-999 ? O3 SO4 B 201 mGLU.B 64 -8.88 84.29 -17.61 -8.67 83.69 -18.38 -7.82 86.01 -16.16 -8.36 86.78 -15.37 -8.46 85.69 -17.52 -9.66 86.60 -17.79 2 0 15.58-999 ?-999 ?-999 ? O4 SO4 B 201 mGLY.B 65 -6.66 85.41 -15.91 -6.35 84.79 -16.63 -6.70 85.52 -13.37 -6.20 85.89 -12.31 -5.94 85.65 -14.68-999.99-999.99-999.99 1 0 12.82-999 ?-999 ?-999 ? O4 SO4 B 201 mARG^B 66 -7.92 85.02 -13.42 -8.26 84.76 -14.33 -9.09 83.42 -12.05 -9.06 82.66 -13.02 -8.68 84.87 -12.19 -9.90 85.79 -12.19 2 0 10.51-999 ?-999 ?-999 ? O4 SO4 B 201 mTHR^B 67 -9.45 83.03 -10.83 -9.42 83.75 -10.13 -11.14 81.69 -9.77 -11.26 82.46 -8.84 -9.86 81.66 -10.56 -8.80 80.92 -9.75 2 0 10.07-999 ?-999 ?-999 ? O3 SO4 B 201 mILE^B 68 -12.09 80.86 -10.14 -11.87 80.28 -10.92 -13.64 79.38 -9.02 -13.66 78.49 -9.86 -13.35 80.81 -9.43 -14.50 81.38 -10.31 3 0 11.10-999 ?-999 ?-999 ? O3 SO4 B 201 mILE^B 69 -13.86 79.15 -7.73 -13.83 79.96 -7.15 -15.56 77.64 -6.74 -16.20 78.60 -6.31 -14.13 77.81 -7.22 -13.23 77.44 -6.03 3 0 11.82-999 ?-999 ?-999 ? O3 SO4 B 201 mTHR^B 70 -16.06 76.42 -6.80 -15.42 75.73 -7.17 -17.24 75.04 -5.33 -16.82 73.93 -5.64 -17.41 76.12 -6.38 -18.25 75.60 -7.55 2 0 14.75-999 ?-999 ?-999 ? O3 SO4 B 201 mTYR^B 71 -17.54 75.37 -4.09 -17.87 76.31 -3.96 -18.66 74.09 -2.28 -19.60 74.88 -2.27 -17.37 74.41 -3.02 -16.32 74.91 -2.04 3 0 15.17-999 ?-999 ?-999 ? O3 SO4 B 201 mLYS^B 72 -18.68 72.91 -1.67 -17.83 72.39 -1.78 -19.51 72.56 0.58 -18.59 71.93 1.08 -19.83 72.43 -0.91 -20.10 70.97 -1.25 2 0 18.26-999 ?-999 ?-999 ? O3 SO4 B 201 mLEU^B 73 -20.27 73.39 1.29 -20.98 73.85 0.76 -20.56 72.35 3.45 -21.75 72.06 3.41 -20.05 73.59 2.71 -20.81 74.83 3.19 3 0 18.16-999 ?-999 ?-999 ? O3 SO4 B 201 mTHR^B 74 -19.67 71.62 4.11 -18.73 71.96 4.09 -20.39 70.59 6.29 -20.95 69.70 6.92 -20.09 70.40 4.81 -19.06 69.27 4.67 2 0 20.90-999 ?-999 ?-999 ? O3 SO4 B 201 mSER^B 75 -20.02 71.75 6.84 -19.58 72.39 6.22 -19.88 73.41 8.69 -19.00 74.03 8.08 -20.27 72.01 8.26 -19.51 71.00 9.13 2 0 21.30-999 ?-999 ?-999 ? O3 SO4 B 201 mLEU^B 76 -20.53 73.90 9.74 -21.22 73.27 10.10 -19.59 75.07 11.64 -19.94 74.17 12.40 -20.28 75.23 10.30 -21.59 76.00 10.47 3 0 20.59-999 ?-999 ?-999 ? O3 SO4 B 201 mHIS.B 77 -18.63 75.94 11.94 -18.48 76.64 11.24 -18.57 76.53 14.40 -19.47 75.94 15.00 -17.88 75.88 13.19 -16.50 76.50 12.99 3 0 20.53-999 ?-999 ?-999 ? O1 SO4 B 201 mSER.B 78 -18.14 77.73 14.77 -17.40 78.09 14.20 -19.96 79.20 15.50 -19.97 80.43 15.48 -18.72 78.43 15.92 -17.70 79.42 16.50 2 0 21.70-999 ?-999 ?-999 ? O1 SO4 B 201 mVAL.B 79 -21.02 78.48 15.16 -20.90 77.49 15.20 -22.98 79.73 15.97 -23.73 79.04 16.64 -22.25 79.15 14.76 -23.19 78.20 14.02 3 0 22.87-999 ?-999 ?-999 ? O1 SO4 B 201 mASN.B 80 -22.75 81.02 16.23 -22.14 81.48 15.58 -24.88 81.56 17.41 -25.56 81.51 16.38 -23.36 81.67 17.37 -22.96 83.13 17.44 2 0 24.71-999 ?-999 ?-999 ? O1 SO4 B 201 mLEU.B 81 -25.38 81.49 18.64 -24.67 81.53 19.34 -27.32 79.95 18.64 -26.85 79.36 17.65 -26.80 81.36 18.97 -27.62 82.43 18.24 3 0 28.28-999 ?-999 ?-999 ? O1 SO4 B 201 mMETC 1 6.22 63.13 -21.53 6.75 62.34 -21.83 4.74 64.01 -19.77 4.67 62.85 -19.37 5.45 64.32 -21.08 4.41 64.71 -22.14 2 0 7.21-999 ?-999 ?-999 ? O3 SO4 A 201 mGLY.C 2 4.22 65.04 -19.11 4.35 65.93 -19.54 4.35 64.91 -16.60 4.81 63.89 -16.09 3.50 64.83 -17.86-999.99-999.99-999.99 1 0 6.18-999 ?-999 ?-999 ? O4 SO4 A 201 mMETC 3 4.55 66.13 -16.09 4.12 66.86 -16.61 4.38 66.35 -13.68 3.74 67.36 -13.38 5.32 66.36 -14.88 6.04 67.72 -14.97 2 0 9.66-999 ?-999 ?-999 ? O4 SO4 A 201 mPRO.C 4 4.27 65.21 -12.98 4.85 64.48 -13.34 4.03 65.54 -10.51 5.18 65.24 -10.24 3.40 65.04 -11.81 3.18 63.54 -11.78 3 0 10.11-999 ?-999 ?-999 ? O4 SO4 A 201 mVAL.C 5 3.27 66.29 -9.72 2.35 66.47 -10.08 2.64 66.69 -7.44 1.47 66.63 -7.82 3.76 66.80 -8.45 4.19 68.28 -8.52 3 0 12.12-999 ?-999 ?-999 ? O4 SO4 C 201 mGLU.C 6 2.99 66.65 -6.16 3.98 66.70 -5.99 2.07 67.80 -4.20 3.15 68.20 -3.78 1.98 66.56 -5.09 2.22 65.29 -4.26 2 0 9.59-999 ?-999 ?-999 ? O4 SO4 C 201 mPHE.C 7 0.92 68.42 -3.92 0.12 68.01 -4.36 0.52 69.15 -1.64 -0.51 68.51 -1.41 0.88 69.59 -3.06 -0.15 70.62 -3.54 3 0 11.12-999 ?-999 ?-999 ? O3 SO4 C 201 mASN.C 8 1.39 69.48 -0.69 2.19 69.99 -1.01 0.98 70.36 1.55 1.68 71.35 1.40 1.17 69.12 0.70 2.35 68.30 1.22 2 0 9.19-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 9 0.01 70.31 2.46 -0.49 69.44 2.49 0.22 71.21 4.75 0.26 72.12 5.58 -0.27 71.45 3.32 -1.75 71.75 3.32 2 0 11.64-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU.C 10 0.59 69.96 5.02 0.49 69.33 4.25 2.33 68.67 6.23 2.52 67.96 5.24 1.09 69.56 6.33 0.01 68.82 7.11 3 0 10.06-999 ?-999 ?-999 ? O3 SO4 C 201 mILE^C 11 3.19 68.74 7.25 2.94 69.40 7.96 3.99 66.69 8.11 3.69 66.82 9.30 4.38 67.91 7.30 5.53 68.56 8.06 3 0 8.68-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL^C 12 3.96 65.52 7.47 4.18 65.57 6.50 4.90 63.44 8.24 5.29 62.84 7.24 3.64 64.29 8.17 2.53 63.49 7.45 3 0 6.59-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 13 5.55 63.41 9.40 5.14 63.96 10.11 6.41 61.23 10.09 5.97 61.09 11.23 6.78 62.61 9.57 7.72 63.26 10.62 2 0 7.74-999 ?-999 ?-999 ? O3 SO4 C 201 mLYS.C 14 6.59 60.20 9.27 6.95 60.43 8.37 7.30 58.33 10.72 7.64 57.15 10.73 6.25 58.83 9.71 6.20 57.87 8.51 2 0 -7.21-999 ?-999 ?-999 ? O2 SO4 C 201s mGLY.C 15 7.80 59.23 11.55 7.42 60.15 11.47 10.10 58.67 11.75 11.08 58.18 12.30 8.81 58.86 12.50-999.99-999.99-999.99 1 0 10.84-999 ?-999 ?-999 ? O2 SO4 C 201 mLYS.C 16 10.11 59.06 10.48 9.24 59.44 10.17 12.09 60.21 9.44 12.98 60.25 8.59 11.29 58.92 9.63 10.89 58.35 8.26 2 0 9.99-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU.C 17 11.81 61.24 10.23 11.07 61.09 10.89 13.90 62.39 10.75 14.09 61.60 11.67 12.54 62.49 10.09 11.77 63.67 10.70 2 0 11.60-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL^C 18 14.85 63.18 10.27 14.55 63.77 9.52 16.67 64.59 11.18 16.58 65.50 10.37 16.22 63.18 10.81 17.23 62.63 9.78 3 0 14.88-999 ?-999 ?-999 ? O1 SO4 C 201 mARG^C 19 17.17 64.78 12.40 17.19 63.97 12.99 19.11 66.27 12.38 19.94 65.42 12.66 17.65 66.10 12.78 17.49 66.33 14.28 2 0 17.99-999 ?-999 ?-999 ? O3 SO4 C 201 mILE.C 20 19.40 67.37 11.70 18.62 67.97 11.53 21.36 68.71 12.15 22.57 68.96 12.10 20.76 67.65 11.26 20.79 68.16 9.79 3 0 20.18-999 ?-999 ?-999 ? O1 SO4 C 201 mASP.C 21 20.52 69.35 12.95 19.57 69.06 12.87 20.13 70.30 15.13 19.65 69.22 15.48 20.98 70.38 13.87 20.84 71.77 13.26 2 0 22.72-999 ?-999 ?-999 ? O3 SO4 C 201 mGLU.C 22 19.92 71.43 15.79 20.33 72.25 15.38 17.62 71.47 16.79 16.87 70.68 17.37 19.13 71.43 17.01 19.55 72.58 17.93 2 0 23.61-999 ?-999 ?-999 ? O3 SO4 C 201 mASN.C 23 17.16 72.38 15.96 17.85 72.97 15.53 15.33 72.27 14.26 14.15 72.34 13.91 15.73 72.48 15.72 15.22 73.84 16.22 2 0 21.29-999 ?-999 ?-999 ? O3 SO4 C 201 mILE^C 24 16.31 72.00 13.40 17.23 71.98 13.81 16.14 70.29 11.64 17.11 69.62 11.97 16.02 71.77 11.99 16.96 72.59 11.08 3 0 19.01-999 ?-999 ?-999 ? O3 SO4 C 201 mPHE^C 25 15.13 69.77 10.96 14.40 70.42 10.73 15.07 68.20 9.07 15.00 69.17 8.31 15.09 68.37 10.59 13.85 67.72 11.19 3 0 15.83-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR^C 26 15.16 66.95 8.62 15.28 66.26 9.33 14.11 65.50 7.05 14.13 64.56 7.84 15.08 66.66 7.20 16.45 66.29 6.61 2 0 13.60-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU^C 27 13.23 65.60 6.07 13.30 66.44 5.53 12.31 64.22 4.31 12.31 65.12 3.46 12.26 64.57 5.81 10.87 65.04 6.18 3 0 9.86-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU^C 28 12.33 62.92 4.01 12.33 62.31 4.80 11.04 61.83 2.29 10.57 60.93 2.98 12.37 62.44 2.64 13.48 61.40 2.47 2 0 7.95-999 ?-999 ?-999 ? O1 SO4 C 201 mLYS^C 29 10.42 62.33 1.23 10.92 63.08 0.78 9.26 61.25 -0.65 10.17 61.57 -1.41 9.13 61.85 0.75 8.11 62.99 0.72 2 0 -4.88-999 ?-999 ?-999 ? O1 SO4 C 201s mASP^C 30 8.33 60.37 -0.99 7.65 60.20 -0.27 7.57 60.65 -3.25 6.55 61.23 -2.88 8.31 59.72 -2.29 7.57 58.39 -2.17 2 0 5.02-999 ?-999 ?-999 ? O1 SO4 C 201 mGLY.C 31 8.08 60.79 -4.47 8.90 60.26 -4.65 7.84 63.12 -5.30 8.29 63.53 -4.23 7.44 61.66 -5.45-999.99-999.99-999.99 1 0 7.89-999 ?-999 ?-999 ? O1 SO4 C 201 mTYR.C 32 7.68 63.92 -6.35 7.32 63.46 -7.16 6.93 66.13 -5.56 5.88 66.37 -6.12 8.02 65.36 -6.29 8.19 65.90 -7.71 3 0 10.54-999 ?-999 ?-999 ? O1 SO4 C 201 mARG^C 33 7.19 66.51 -4.31 8.09 66.24 -3.98 6.45 68.78 -3.48 7.59 69.26 -3.59 6.21 67.26 -3.52 6.17 66.72 -2.09 2 0 -9.49-999 ?-999 ?-999 ? O3 SO4 C 201s mVAL^C 34 5.36 69.53 -3.34 4.51 69.00 -3.31 4.97 71.35 -1.83 3.87 71.01 -1.41 5.42 70.99 -3.24 4.49 71.69 -4.29 3 0 12.14-999 ?-999 ?-999 ? O3 SO4 C 201 mTYR.C 35 5.84 72.02 -1.08 6.71 72.22 -1.54 5.62 73.93 0.36 6.45 74.54 -0.33 5.53 72.42 0.29 6.55 71.81 1.26 3 0 12.24-999 ?-999 ?-999 ? O3 SO4 C 201 mPRO.C 36 4.75 74.56 1.17 4.10 73.98 1.65 6.16 76.35 1.85 6.61 75.68 2.77 4.79 76.03 1.29 3.67 76.32 2.29 3 0 14.98-999 ?-999 ?-999 ? O3 SO4 B 201 mMETC 37 6.83 77.36 1.31 6.36 77.84 0.57 8.13 78.91 2.71 7.29 79.79 2.55 8.16 77.70 1.78 9.07 77.97 0.59 2 0 16.51-999 ?-999 ?-999 ? O2 SO4 B 201 mGLU.C 38 9.03 78.95 3.70 9.63 78.15 3.75 7.81 80.30 5.43 7.77 81.14 6.32 9.09 80.08 4.64 9.39 81.35 3.86 2 0 17.00-999 ?-999 ?-999 ? O2 SO4 B 201 mILE.C 39 6.76 79.57 5.08 6.95 78.93 4.33 5.29 78.62 6.80 5.62 77.45 6.58 5.45 79.68 5.73 4.32 79.50 4.71 3 0 14.84-999 ?-999 ?-999 ? O2 SO4 B 201 mPRO^C 40 4.77 79.00 7.98 4.55 79.97 8.03 3.41 77.10 8.84 2.35 77.52 8.40 4.56 78.06 9.09 4.31 78.99 10.27 3 0 16.72-999 ?-999 ?-999 ? O1 SO4 B 201 mMETC 41 3.61 75.82 9.14 4.52 75.62 9.50 2.59 73.77 10.05 3.53 73.70 10.84 2.57 74.82 8.95 2.72 74.15 7.59 2 0 15.61-999 ?-999 ?-999 ? O3 SO4 C 201 mASP^C 42 1.55 72.94 10.08 0.87 73.11 9.37 2.28 70.68 10.80 2.44 70.30 9.65 1.43 71.90 11.10 -0.04 71.48 11.23 2 0 14.28-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL^C 43 2.82 70.06 11.85 2.63 70.48 12.73 3.06 67.76 12.57 2.70 68.02 13.71 3.62 68.85 11.67 5.10 69.07 12.00 3 0 12.19-999 ?-999 ?-999 ? O3 SO4 C 201 mARG^C 44 2.96 66.55 12.03 3.28 66.47 11.09 3.07 64.13 12.45 3.60 63.97 11.35 2.42 65.45 12.80 0.91 65.38 12.62 2 0 11.27-999 ?-999 ?-999 ? O3 SO4 C 201 mLYS.C 45 3.03 63.19 13.40 2.55 63.47 14.23 2.83 61.06 12.23 3.39 60.37 11.39 3.62 61.87 13.23 3.67 61.14 14.57 2 0 10.57-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 46 1.50 61.15 12.32 1.16 61.74 13.04 -0.31 61.29 10.65 -0.69 62.35 11.13 0.67 60.39 11.40 -0.10 59.25 12.13 2 0 9.05-999 ?-999 ?-999 ? O2 SO4 C 201 mLYS.C 47 -0.71 60.84 9.46 -0.31 59.96 9.20 -2.93 61.92 9.39 -3.42 63.04 9.28 -1.65 61.58 8.63 -1.97 60.76 7.38 2 0 8.08-999 ?-999 ?-999 ? O3 SO4 C 201 mPHE.C 48 -3.45 60.95 10.15 -2.93 60.10 10.10 -4.65 62.40 11.74 -3.97 62.49 12.77 -4.66 61.10 10.97 -4.74 59.98 12.01 3 0 11.71-999 ?-999 ?-999 ? O2 SO4 C 201 mGLU.C 50 -3.10 63.66 14.81 -2.91 62.75 14.42 -2.19 65.89 15.09 -1.48 65.69 14.11 -3.37 64.98 15.37 -3.62 64.90 16.88 2 0 15.18-999 ?-999 ?-999 ? O3 SO4 C 201 mLYS.C 51 -1.98 66.87 15.96 -2.61 66.90 16.74 0.30 67.61 16.68 0.16 67.60 17.89 -0.89 67.82 15.75 -1.43 69.24 15.91 2 0 15.62-999 ?-999 ?-999 ? O3 SO4 C 201 mSER.C 52 1.47 67.44 16.08 1.42 67.49 15.08 3.51 68.51 17.00 4.38 68.59 17.88 2.70 67.22 16.80 3.55 66.20 16.04 2 0 15.60-999 ?-999 ?-999 ? O3 SO4 C 201 mGLY^C 53 3.22 69.51 16.19 2.50 69.34 15.52 3.81 71.65 15.07 3.04 71.37 14.15 3.93 70.77 16.30-999.99-999.99-999.99 1 0 16.98-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR^C 54 4.58 72.73 15.07 5.15 72.84 15.88 5.96 73.76 13.40 6.93 73.67 14.15 4.55 73.66 13.96 4.11 75.05 14.42 2 0 17.27-999 ?-999 ?-999 ? O3 SO4 C 201 mALA^C 55 6.07 73.92 12.09 5.21 73.96 11.58 7.37 74.93 10.24 6.32 75.39 9.80 7.38 74.03 11.48 7.89 72.64 11.13 2 0 16.45-999 ?-999 ?-999 ? O3 SO4 C 201 mGLU^C 56 8.55 75.19 9.70 9.32 74.75 10.16 9.81 75.50 7.63 10.97 75.47 8.04 8.70 76.03 8.53 9.04 77.45 8.97 2 0 17.24-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL^C 57 9.46 75.09 6.41 8.48 75.18 6.20 11.51 75.60 5.12 11.18 76.71 4.71 10.46 74.55 5.49 9.79 73.99 4.20 3 0 15.74-999 ?-999 ?-999 ? O3 SO4 C 201 mGLN^C 58 12.79 75.25 5.29 12.92 74.32 5.63 14.46 75.83 3.62 14.99 76.70 2.93 13.90 76.16 4.99 15.02 76.00 6.01 2 0 18.73-999 ?-999 ?-999 ? O3 SO4 C 201 mLYS^C 59 14.36 74.57 3.24 13.92 73.96 3.90 14.09 72.98 1.39 13.54 72.19 2.15 14.88 74.15 1.94 16.37 73.76 2.06 2 0 17.57-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU^C 60 14.01 72.89 0.07 14.49 73.62 -0.42 14.01 71.40 -1.85 14.39 72.25 -2.63 13.29 71.80 -0.57 11.85 72.22 -0.89 3 0 15.09-999 ?-999 ?-999 ? O3 SO4 C 201 mGLN^C 61 14.25 70.11 -2.03 13.95 69.50 -1.29 14.26 68.44 -3.86 13.62 67.65 -3.17 14.91 69.66 -3.24 16.38 69.37 -2.99 2 0 15.19-999 ?-999 ?-999 ? O1 SO4 C 201 mTRP^C 62 14.41 68.33 -5.17 14.95 69.07 -5.57 15.02 66.51 -6.61 15.96 67.14 -7.07 13.86 67.23 -5.96 12.93 67.75 -7.06 3 0 14.12-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU^C 63 14.96 65.19 -6.63 14.13 64.81 -6.21 15.55 62.94 -7.32 15.03 62.39 -6.35 16.01 64.38 -7.23 17.31 64.48 -6.41 2 0 14.94-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU.C 64 15.70 62.34 -8.50 16.12 62.93 -9.19 13.92 60.60 -8.17 13.80 59.81 -7.23 15.30 60.96 -8.73 16.37 60.03 -8.15 2 0 14.57-999 ?-999 ?-999 ? O1 SO4 C 201 mGLY.C 65 12.88 61.20 -8.75 13.12 61.84 -9.48 11.19 61.12 -6.86 10.05 60.89 -6.46 11.53 60.92 -8.32-999.99-999.99-999.99 1 0 11.92-999 ?-999 ?-999 ? O1 SO4 C 201 mARG^C 66 12.15 61.54 -6.04 13.05 61.68 -6.47 12.10 63.23 -4.24 12.74 63.98 -4.99 11.86 61.76 -4.63 12.71 60.84 -3.75 2 0 9.51-999 ?-999 ?-999 ? O1 SO4 C 201 mTHR^C 67 11.56 63.62 -3.09 11.05 62.90 -2.61 12.11 64.96 -1.14 11.48 64.29 -0.34 11.70 64.98 -2.59 10.39 65.74 -2.65 2 0 9.75-999 ?-999 ?-999 ? O1 SO4 C 201 mILE^C 68 13.14 65.72 -0.79 13.56 66.22 -1.55 13.54 67.23 1.09 14.15 68.11 0.51 13.61 65.79 0.58 15.05 65.26 0.69 3 0 10.81-999 ?-999 ?-999 ? O1 SO4 C 201 mILE^C 69 12.81 67.47 2.17 12.35 66.67 2.55 13.51 69.00 4.03 13.73 68.03 4.76 12.72 68.83 2.73 11.26 69.25 3.07 3 0 12.18-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR^C 70 13.93 70.22 4.30 13.72 70.90 3.60 13.81 71.59 6.24 13.71 72.71 5.76 14.63 70.52 5.54 16.00 71.09 5.28 2 0 15.00-999 ?-999 ?-999 ? O3 SO4 C 201 mTYR^C 71 13.20 71.23 7.36 13.36 70.29 7.66 12.87 72.50 9.46 13.60 71.72 10.07 12.38 72.19 8.05 10.94 71.68 8.09 3 0 15.41-999 ?-999 ?-999 ? O3 SO4 C 201 mLYS^C 72 12.46 73.67 9.95 11.89 74.19 9.31 11.56 73.99 12.13 10.54 74.59 11.84 12.80 74.15 11.28 13.21 75.62 11.20 2 0 18.41-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU^C 73 11.64 73.17 13.17 12.53 72.72 13.28 10.42 74.20 14.99 11.37 74.47 15.73 10.50 72.97 14.07 10.72 71.69 14.89 3 0 18.10-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR^C 74 9.31 74.94 14.94 8.61 74.60 14.31 8.37 75.99 17.04 8.30 76.91 17.84 9.17 76.15 15.76 8.53 77.33 14.97 2 0 21.02-999 ?-999 ?-999 ? O3 SO4 C 201 mSER^C 75 7.78 74.82 17.24 7.91 74.15 16.51 6.42 73.18 18.47 6.23 72.56 17.42 7.01 74.59 18.45 5.87 75.61 18.56 2 0 21.31-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU^C 76 6.14 72.69 19.68 6.37 73.31 20.43 4.16 71.55 20.41 3.88 72.50 21.13 5.57 71.37 19.90 6.40 70.58 20.92 3 0 20.36-999 ?-999 ?-999 ? O3 SO4 C 201 mHIS.C 77 3.26 70.64 20.04 3.63 69.90 19.46 1.59 70.05 21.78 1.93 70.58 22.85 1.86 70.74 20.45 0.95 70.17 19.37 3 0 20.52-999 ?-999 ?-999 ? O3 SO4 C 201 mSER.C 78 0.97 68.87 21.73 0.76 68.55 20.81 1.85 67.37 23.53 1.81 66.15 23.63 0.66 68.14 22.96 -0.49 67.16 22.68 2 0 21.82-999 ?-999 ?-999 ? O3 SO4 C 201 mVAL.C 79 2.90 68.07 23.92 2.83 69.06 23.80 3.73 66.82 25.87 3.77 67.54 26.88 4.06 67.39 24.49 5.28 68.34 24.60 3 0 22.80-999 ?-999 ?-999 ? O3 SO4 C 201 mASN.C 80 3.42 65.53 25.91 3.45 65.06 25.03 4.14 64.95 28.26 5.36 64.99 27.99 3.07 64.88 27.17 2.68 63.42 26.95 2 0 24.82-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU.C 81 3.64 64.98 29.50 2.64 64.90 29.53 5.08 66.48 30.61 6.24 66.58 30.17 4.44 65.10 30.70 5.51 64.00 30.75 3 0 28.34-999 ?-999 ?-999 ? O3 SO4 C 201 mMETD 1 -1.50 82.18 4.12 -2.36 82.53 4.48 0.08 82.21 2.20 0.63 83.30 2.08 -0.21 81.65 3.59 -0.26 80.12 3.56 2 0 8.84-999 ?-999 ?-999 ? O1 SO4 B 201 mGLY.D 2 -0.30 81.49 1.15 -0.77 80.63 1.38 1.34 81.51 -0.64 2.33 82.18 -0.36 -0.04 81.95 -0.20-999.99-999.99-999.99 1 0 7.23-999 ?-999 ?-999 ? O2 SO4 B 201 mMETD 3 1.41 80.37 -1.32 0.53 79.93 -1.46 2.79 79.98 -3.31 2.24 79.18 -4.07 2.67 79.81 -1.80 2.76 78.32 -1.44 2 0 10.48-999 ?-999 ?-999 ? O2 SO4 B 201 mPRO.D 4 3.50 81.02 -3.77 3.90 81.59 -3.05 4.80 80.50 -5.87 5.92 80.44 -5.35 3.66 81.28 -5.20 3.91 82.78 -5.24 3 0 10.89-999 ?-999 ?-999 ? O2 SO4 B 201 mVAL.D 5 4.51 79.92 -7.03 3.56 80.03 -7.31 5.36 79.59 -9.27 4.35 80.16 -9.66 5.52 79.19 -7.79 5.33 77.65 -7.66 3 0 12.09-999 ?-999 ?-999 ? O3 SO4 D 201 mGLU.D 6 6.38 79.30 -10.08 7.16 78.87 -9.63 6.64 78.33 -12.25 7.60 77.64 -11.92 6.32 79.61 -11.49 7.35 80.69 -11.85 2 0 9.28-999 ?-999 ?-999 ? O3 SO4 D 201 mPHE.D 7 5.82 78.02 -13.25 5.06 78.66 -13.39 6.80 77.18 -15.33 6.35 77.99 -16.14 6.03 76.83 -14.06 4.69 76.18 -14.43 3 0 10.12-999 ?-999 ?-999 ? O3 SO4 D 201 mASN.D 8 7.96 76.57 -15.50 8.22 75.94 -14.76 8.81 75.59 -17.53 8.89 74.48 -17.04 8.78 76.82 -16.66 10.19 77.20 -16.22 2 0 8.07-999 ?-999 ?-999 ? O3 SO4 D 201 mTHR.D 9 8.73 75.79 -18.85 8.68 76.75 -19.11 10.02 74.63 -20.57 10.28 73.67 -21.28 8.72 74.68 -19.80 7.57 74.83 -20.80 2 0 10.63-999 ?-999 ?-999 ? O3 SO4 D 201 mLEU.D 10 10.84 75.67 -20.42 10.48 76.37 -19.80 13.23 76.27 -20.17 12.96 76.98 -19.20 12.13 75.76 -21.10 12.02 76.71 -22.31 3 0 9.21-999 ?-999 ?-999 ? O3 SO4 D 201 mILE^D 11 14.47 75.90 -20.45 14.56 75.29 -21.24 16.17 77.57 -20.39 16.69 77.42 -21.49 15.58 76.37 -19.65 16.73 75.32 -19.52 3 0 7.86-999 ?-999 ?-999 ? O3 SO4 D 201 mVAL^D 12 16.07 78.75 -19.79 15.59 78.72 -18.91 17.82 80.40 -19.53 17.65 80.94 -18.45 16.63 79.97 -20.38 15.58 81.12 -20.39 3 0 5.55-999 ?-999 ?-999 ? O4 SO4 D 201 mTHR.D 13 19.03 80.14 -20.02 19.02 79.68 -20.91 20.71 81.87 -19.79 21.17 81.98 -20.94 20.25 80.51 -19.30 21.40 79.52 -19.58 2 0 7.07-999 ?-999 ?-999 ? O4 SO4 D 201 mLYS.D 14 20.62 82.89 -18.94 20.26 82.67 -18.04 22.56 84.32 -19.44 23.14 85.37 -19.21 21.05 84.24 -19.37 20.52 85.31 -18.39 2 0 -6.79-999 ?-999 ?-999 ? O4 SO4 D 201s mGLY.D 15 23.19 83.20 -19.78 22.59 82.42 -19.98 25.17 83.04 -18.42 26.37 83.14 -18.19 24.64 83.15 -19.84-999.99-999.99-999.99 1 0 10.45-999 ?-999 ?-999 ? O4 SO4 D 201 mLYS.D 16 24.26 82.81 -17.48 23.32 82.73 -17.82 24.69 81.25 -15.55 24.73 81.03 -14.34 24.61 82.70 -16.07 23.62 83.51 -15.22 2 0 10.17-999 ?-999 ?-999 ? O2 SO4 D 201 mGLU.D 17 24.72 80.28 -16.46 24.70 80.58 -17.41 26.22 78.53 -15.70 27.15 79.13 -16.25 24.79 78.89 -16.04 24.26 77.93 -17.13 2 0 11.56-999 ?-999 ?-999 ? O3 SO4 D 201 mVAL^D 18 26.38 77.56 -14.81 25.52 77.17 -14.48 27.81 75.61 -14.50 26.92 74.88 -14.06 27.69 77.12 -14.36 27.91 77.47 -12.88 3 0 14.96-999 ?-999 ?-999 ? O3 SO4 D 201 mARG^D 19 28.89 75.15 -15.12 29.52 75.85 -15.44 29.86 73.16 -14.08 30.93 73.66 -13.73 29.10 73.71 -15.28 29.86 73.39 -16.56 2 0 17.72-999 ?-999 ?-999 ? O3 SO4 D 201 mILE.D 20 29.31 72.12 -13.46 28.44 71.81 -13.85 30.64 70.23 -12.71 31.42 69.66 -11.94 29.93 71.51 -12.30 28.90 71.20 -11.22 3 0 19.90-999 ?-999 ?-999 ? O3 SO4 D 201 mASP.D 21 30.38 69.78 -13.93 29.72 70.33 -14.45 31.23 68.77 -15.94 31.47 69.90 -16.38 31.00 68.57 -14.44 30.11 67.35 -14.21 2 0 22.30-999 ?-999 ?-999 ? O3 SO4 D 201 mGLU.D 22 31.14 67.70 -16.73 30.92 66.84 -16.26 30.13 68.23 -18.94 30.19 69.14 -19.78 31.36 67.81 -18.15 31.92 66.50 -18.73 2 0 23.18-999 ?-999 ?-999 ? O3 SO4 D 201 mASN.D 23 29.00 67.58 -18.70 29.07 66.87 -17.99 26.65 68.38 -18.54 25.58 68.70 -19.03 27.79 67.90 -19.42 27.34 66.68 -20.24 2 0 20.76-999 ?-999 ?-999 ? O3 SO4 D 201 mILE^D 24 26.88 68.43 -17.23 27.79 68.13 -16.95 26.13 70.29 -15.82 27.26 70.63 -15.45 25.84 68.87 -16.30 25.70 67.91 -15.08 3 0 18.41-999 ?-999 ?-999 ? O3 SO4 D 201 mPHE^D 25 25.09 71.13 -15.84 24.24 70.71 -16.14 24.29 72.86 -14.30 23.44 72.04 -13.92 25.23 72.52 -15.44 24.92 73.43 -16.63 3 0 15.33-999 ?-999 ?-999 ? O3 SO4 D 201 mTHR^D 26 24.45 74.05 -13.73 25.21 74.59 -14.10 23.13 75.91 -13.01 23.93 76.73 -13.48 23.58 74.50 -12.66 24.29 74.50 -11.30 2 0 13.12-999 ?-999 ?-999 ? O3 SO4 D 201 mLEU^D 27 21.85 76.18 -12.81 21.31 75.42 -12.43 20.48 77.93 -11.91 19.71 77.15 -11.35 21.29 77.48 -13.11 20.37 77.39 -14.33 3 0 9.46-999 ?-999 ?-999 ? O3 SO4 D 201 mGLU^D 28 20.66 79.19 -11.52 21.33 79.70 -12.07 18.93 80.76 -10.90 19.27 81.67 -11.64 19.94 79.76 -10.38 20.93 80.44 -9.44 2 0 8.54-999 ?-999 ?-999 ? O3 SO4 D 201 mLYS^D 29 17.68 80.58 -10.52 17.55 79.79 -9.92 15.97 82.14 -9.74 16.05 81.65 -8.62 16.60 81.46 -10.94 15.53 80.65 -11.69 2 0 -5.55-999 ?-999 ?-999 ? O3 SO4 D 201s mASP^D 30 15.32 83.26 -9.98 15.32 83.55 -10.94 13.26 83.48 -8.79 12.57 83.28 -9.78 14.67 84.01 -8.93 14.63 85.48 -9.31 2 0 6.50-999 ?-999 ?-999 ? O2 SO4 D 201 mGLY.D 31 12.82 83.27 -7.55 13.47 83.50 -6.83 11.49 81.24 -7.24 12.45 80.61 -7.68 11.48 82.76 -7.31-999.99-999.99-999.99 1 0 8.66-999 ?-999 ?-999 ? O3 SO4 D 201 mTYR.D 32 10.45 80.64 -6.68 9.75 81.26 -6.31 9.84 78.68 -7.95 8.66 78.85 -8.23 10.39 79.19 -6.62 9.48 78.75 -5.47 3 0 10.37-999 ?-999 ?-999 ? O3 SO4 D 201 mARG^D 33 10.69 78.09 -8.77 11.63 78.03 -8.43 10.01 76.06 -10.08 10.62 75.32 -9.32 10.24 77.57 -10.06 11.25 77.92 -11.16 2 0 -8.55-999 ?-999 ?-999 ? O3 SO4 D 201s mVAL^D 34 9.10 75.62 -10.94 8.64 76.35 -11.45 9.26 73.88 -12.53 8.84 74.53 -13.47 8.80 74.20 -11.12 7.28 73.92 -11.01 3 0 11.08-999 ?-999 ?-999 ? O3 SO4 D 201 mTYR.D 35 10.15 72.92 -12.66 10.44 72.51 -11.80 10.31 71.01 -14.12 10.26 70.26 -13.13 10.65 72.50 -13.96 12.16 72.65 -14.03 3 0 11.05-999 ?-999 ?-999 ? O3 SO4 D 201 mPRO.D 36 10.02 70.56 -15.36 10.04 71.24 -16.09 10.99 68.39 -15.18 12.10 68.81 -15.53 9.72 69.14 -15.57 9.46 69.07 -17.06 3 0 14.07-999 ?-999 ?-999 ? O4 SO4 A 201 mMETD 37 10.85 67.28 -14.46 9.91 67.03 -14.25 12.26 65.27 -14.89 11.31 64.65 -15.35 12.03 66.52 -14.04 11.87 66.13 -12.56 2 0 15.21-999 ?-999 ?-999 ? O2 SO4 F 201 mGLU.D 38 13.52 64.89 -15.10 14.20 65.49 -14.68 13.31 63.78 -17.33 13.57 62.89 -18.14 13.84 63.70 -15.90 13.24 62.46 -15.25 2 0 12.64-999 ?-999 ?-999 ? O2 SO4 F 201 mILE.D 39 12.56 64.83 -17.64 12.43 65.47 -16.88 12.81 65.99 -19.80 13.16 67.07 -19.34 11.98 65.03 -18.97 10.57 65.60 -18.86 3 0 10.45-999 ?-999 ?-999 ? O2 SO4 F 201 mPRO^D 40 13.12 65.62 -21.05 12.77 64.72 -21.32 13.17 67.72 -22.37 11.98 67.68 -22.68 13.92 66.47 -21.93 14.26 65.54 -23.09 3 0 10.34-999 ?-999 ?-999 ? O2 SO4 F 201 mMETD 41 13.88 68.85 -22.38 14.83 68.72 -22.11 14.33 71.01 -23.44 15.53 70.72 -23.40 13.31 70.14 -22.77 12.77 70.86 -21.54 2 0 13.03-999 ?-999 ?-999 ? O2 SO4 F 201 mASP^D 42 13.86 72.08 -24.06 12.87 72.19 -23.98 15.51 73.95 -23.87 15.03 74.31 -22.79 14.73 73.01 -24.79 13.89 73.82 -25.78 2 0 13.37-999 ?-999 ?-999 ? O4 SO4 D 201 mVAL^D 43 16.71 74.32 -24.29 16.99 73.92 -25.16 18.07 76.33 -24.42 18.58 76.05 -25.51 17.54 75.24 -23.50 18.75 74.54 -22.84 3 0 11.21-999 ?-999 ?-999 ? O4 SO4 D 201 mARG^D 44 17.94 77.58 -23.99 17.51 77.68 -23.09 19.04 79.79 -23.98 18.82 79.87 -22.78 18.40 78.70 -24.79 17.25 79.27 -25.61 2 0 9.93-999 ?-999 ?-999 ? O4 SO4 D 201 mLYS.D 45 19.84 80.62 -24.64 19.92 80.42 -25.62 19.50 82.81 -23.64 19.57 83.40 -22.56 20.52 81.74 -24.00 21.57 82.32 -24.93 2 0 9.18-999 ?-999 ?-999 ? O4 SO4 D 201 mTHR.D 46 18.55 83.05 -24.54 18.60 82.49 -25.37 16.16 83.70 -24.83 16.01 82.69 -25.51 17.54 84.07 -24.31 17.97 85.39 -24.94 2 0 7.43-999 ?-999 ?-999 ? O4 SO4 D 201 mLYS.D 47 15.16 84.51 -24.51 15.42 85.29 -23.94 13.68 84.61 -26.44 12.61 85.01 -26.91 13.79 84.25 -24.96 12.78 85.07 -24.16 2 0 -7.46-999 ?-999 ?-999 ? O4 SO4 D 201s mPHE.D 48 14.78 84.45 -27.16 15.56 84.10 -26.65 15.68 83.73 -29.32 15.52 83.51 -30.53 14.82 84.76 -28.58 15.41 86.16 -28.79 3 0 11.07-999 ?-999 ?-999 ? O4 SO4 D 201 mGLU.D 50 16.03 80.65 -31.04 15.04 80.71 -30.95 18.00 79.42 -30.25 18.98 79.61 -29.51 17.49 80.55 -31.18 18.13 81.91 -30.81 2 0 14.44-999 ?-999 ?-999 ? O4 SO4 D 201 mLYS.D 51 17.31 78.28 -30.29 16.55 78.32 -30.94 19.10 76.77 -29.43 19.79 76.68 -30.45 17.61 77.07 -29.50 16.87 75.88 -30.10 2 0 14.29-999 ?-999 ?-999 ? O4 SO4 D 201 mSER.D 52 19.59 76.62 -28.20 18.91 76.71 -27.48 21.31 74.85 -27.75 22.45 74.41 -27.90 21.00 76.34 -27.95 21.45 77.10 -26.71 2 0 14.60-999 ?-999 ?-999 ? O4 SO4 D 201 mGLY^D 53 20.27 74.09 -27.40 19.40 74.57 -27.30 19.28 72.07 -26.44 18.24 72.71 -26.24 20.44 72.68 -27.19-999.99-999.99-999.99 1 0 16.18-999 ?-999 ?-999 ? O4 SO4 D 201 mTHR^D 54 19.46 70.82 -26.03 20.34 70.43 -26.28 19.04 69.62 -23.99 20.22 69.29 -23.93 18.44 70.09 -25.29 17.95 68.87 -26.09 2 0 14.73-999 ?-999 ?-999 ? O2 SO4 F 201 mALA^D 55 18.24 69.59 -22.93 17.30 69.87 -23.11 17.67 68.52 -20.79 16.48 68.56 -21.13 18.75 69.16 -21.65 19.36 70.35 -20.91 2 0 14.95-999 ?-999 ?-999 ? O2 SO4 F 201 mGLU^D 56 18.08 67.92 -19.68 19.07 67.96 -19.54 17.55 67.58 -17.32 18.68 67.29 -16.92 17.15 67.28 -18.75 17.14 65.77 -18.98 2 0 14.02-999 ?-999 ?-999 ? O2 SO4 F 201 mVAL^D 57 16.64 68.15 -16.55 15.76 68.32 -17.00 17.10 67.25 -14.29 16.23 66.37 -14.23 16.92 68.49 -15.17 15.80 69.40 -14.58 3 0 14.73-999 ?-999 ?-999 ? O3 SO4 D 201 mGLN^D 58 18.25 67.16 -13.61 18.87 67.93 -13.75 18.16 66.38 -11.31 17.71 65.54 -10.55 18.55 66.03 -12.74 20.05 65.69 -12.78 2 0 17.73-999 ?-999 ?-999 ? O3 SO4 D 201 mLYS^D 59 18.32 67.64 -10.94 18.68 68.24 -11.65 17.43 69.48 -9.55 17.90 70.33 -10.29 17.96 68.04 -9.60 19.17 67.90 -8.66 2 0 16.53-999 ?-999 ?-999 ? O3 SO4 D 201 mLEU^D 60 16.49 69.73 -8.65 16.23 68.93 -8.10 15.73 71.35 -6.99 15.26 70.50 -6.23 15.89 71.05 -8.48 14.52 71.09 -9.17 3 0 13.97-999 ?-999 ?-999 ? O3 SO4 D 201 mGLN^D 61 16.15 72.54 -6.56 16.55 73.13 -7.26 15.54 74.32 -4.92 15.84 75.22 -5.69 16.01 72.89 -5.15 17.31 72.66 -4.41 2 0 14.63-999 ?-999 ?-999 ? O3 SO4 D 201 mTRP^D 62 14.78 74.51 -3.84 14.62 73.68 -3.31 14.90 76.24 -2.15 15.08 75.43 -1.24 14.26 75.80 -3.47 12.73 75.73 -3.28 3 0 14.07-999 ?-999 ?-999 ? O3 SO4 D 201 mGLU^D 63 15.27 77.51 -2.07 15.08 78.06 -2.88 15.99 79.55 -0.95 16.51 80.10 -1.92 15.89 78.04 -0.88 17.27 77.43 -0.69 2 0 15.63-999 ?-999 ?-999 ? O3 SO4 D 201 mGLU.D 64 15.47 80.22 0.09 15.07 79.62 0.79 14.95 82.39 -1.07 15.69 83.11 -1.74 15.47 81.69 0.19 16.88 82.17 0.52 2 0 15.91-999 ?-999 ?-999 ? O3 SO4 D 201 mGLY.D 65 13.69 82.15 -1.38 13.20 81.54 -0.75 13.75 82.51 -3.91 13.32 83.06 -4.91 13.10 82.78 -2.55-999.99-999.99-999.99 1 0 13.08-999 ?-999 ?-999 ? O3 SO4 D 201 mARG^D 66 14.79 81.68 -3.95 15.07 81.30 -3.07 15.41 79.90 -5.50 15.20 79.08 -4.61 15.44 81.40 -5.22 16.88 81.92 -5.23 2 0 10.60-999 ?-999 ?-999 ? O3 SO4 D 201 mTHR^D 67 15.62 79.56 -6.77 15.78 80.33 -7.38 16.85 77.90 -8.03 17.16 78.68 -8.91 15.62 78.17 -7.21 14.40 77.87 -8.09 2 0 9.78-999 ?-999 ?-999 ? O3 SO4 D 201 mILE^D 68 17.54 76.81 -7.75 17.18 76.26 -6.99 18.52 75.06 -9.09 18.18 74.14 -8.36 18.72 76.46 -8.51 20.00 76.53 -7.62 3 0 10.71-999 ?-999 ?-999 ? O3 SO4 D 201 mILE^D 69 18.72 74.90 -10.39 18.99 75.72 -10.89 19.85 73.04 -11.53 20.76 73.79 -11.90 18.55 73.60 -11.01 17.57 73.63 -12.20 3 0 11.36-999 ?-999 ?-999 ? O3 SO4 D 201 mTHR^D 70 19.95 71.72 -11.57 19.14 71.24 -11.22 20.63 70.23 -13.27 19.84 69.30 -13.08 21.14 71.05 -12.09 21.76 70.13 -11.05 2 0 14.30-999 ?-999 ?-999 ? O3 SO4 D 201 mTYR^D 71 21.06 70.58 -14.48 21.69 71.36 -14.50 21.75 69.22 -16.44 22.91 69.66 -16.36 20.61 69.85 -15.65 19.77 70.76 -16.54 3 0 14.66-999 ?-999 ?-999 ? O3 SO4 D 201 mLYS^D 72 21.41 68.18 -17.19 20.44 67.95 -17.13 22.13 67.81 -19.48 21.07 67.48 -20.02 22.36 67.45 -18.02 22.16 65.94 -17.84 2 0 17.73-999 ?-999 ?-999 ? O2 SO4 F 201 mLEU^D 73 23.09 68.47 -20.10 23.89 68.67 -19.54 23.08 67.62 -22.40 24.15 67.01 -22.48 22.95 68.86 -21.51 24.03 69.88 -21.88 3 0 17.61-999 ?-999 ?-999 ? O2 SO4 F 201 mTHR^D 74 22.00 67.24 -23.08 21.19 67.81 -22.94 22.38 66.31 -25.41 22.59 65.38 -26.17 22.05 66.06 -23.93 20.73 65.26 -23.87 2 0 14.71-999 ?-999 ?-999 ? O2 SO4 F 201 mSER^D 75 22.44 67.58 -25.82 22.26 68.26 -25.11 22.80 69.39 -27.49 22.16 70.18 -26.81 22.75 67.90 -27.21 21.72 67.25 -28.14 2 0 16.13-999 ?-999 ?-999 ? O2 SO4 F 201 mLEU^D 76 23.58 69.76 -28.50 24.05 69.00 -28.95 23.02 71.37 -30.24 23.07 70.51 -31.11 23.72 71.15 -28.90 25.20 71.50 -29.03 3 0 19.11-999 ?-999 ?-999 ? O2 SO4 F 201 mHIS.D 77 22.38 72.53 -30.40 22.44 73.15 -29.62 22.56 73.39 -32.74 23.35 72.67 -33.33 21.66 72.83 -31.64 20.54 73.82 -31.35 3 0 19.49-999 ?-999 ?-999 ? O2 SO4 F 201 mSER.D 78 22.44 74.69 -33.01 21.76 75.17 -32.45 24.67 75.62 -33.63 25.07 76.79 -33.55 23.24 75.32 -34.06 22.58 76.63 -34.50 2 0 20.71-999 ?-999 ?-999 ? O4 SO4 D 201 mVAL.D 79 25.46 74.59 -33.36 25.03 73.69 -33.47 27.73 75.25 -34.11 28.24 74.44 -34.87 26.84 74.80 -32.95 27.47 73.53 -32.34 3 0 21.89-999 ?-999 ?-999 ? O4 SO4 D 201 mASN.D 80 27.91 76.57 -34.22 27.45 77.11 -33.52 30.20 76.68 -35.24 30.61 76.04 -34.29 28.73 77.13 -35.30 28.69 78.64 -35.26 2 0 23.84-999 ?-999 ?-999 ? O4 SO4 D 201 mLEU.D 81 31.00 77.04 -36.23 30.59 77.61 -36.95 33.35 77.70 -36.66 32.90 78.87 -36.76 32.39 76.61 -36.19 32.58 75.36 -37.06 3 0 26.95-999 ?-999 ?-999 ? O4 SO4 D 201 mMETE 1 12.41 35.11 -35.27 12.92 35.23 -36.12 10.56 35.99 -33.85 10.74 36.95 -33.10 11.64 34.93 -34.02 12.58 34.97 -32.82 2 0 7.21-999 ?-999 ?-999 ? O4 SO4 G 201 mGLY.E 2 9.44 35.83 -34.56 9.42 35.00 -35.12 7.43 36.72 -33.28 7.29 35.70 -32.60 8.35 36.78 -34.49-999.99-999.99-999.99 1 0 7.01-999 ?-999 ?-999 ? O4 SO4 G 201 mMETE 3 6.75 37.85 -33.05 6.94 38.55 -33.73 4.39 38.01 -32.43 3.88 38.99 -32.93 5.83 38.05 -31.94 6.12 39.40 -31.29 2 0 10.32-999 ?-999 ?-999 ? O4 SO4 G 201 mPRO.E 4 3.72 36.86 -32.27 4.24 36.13 -31.83 1.32 37.19 -31.67 1.51 36.95 -30.48 2.32 36.70 -32.70 2.21 35.21 -32.94 3 0 10.87-999 ?-999 ?-999 ? O4 SO4 G 201 mVAL.E 5 0.28 37.89 -32.12 0.30 38.04 -33.11 -2.09 38.24 -31.97 -2.10 38.15 -33.19 -0.78 38.39 -31.24 -0.61 39.89 -30.86 3 0 11.65-999 ?-999 ?-999 ? O2 SO4 E 201 mGLU.E 6 -3.19 38.23 -31.24 -3.03 38.31 -30.26 -5.36 39.31 -31.45 -5.43 39.67 -30.26 -4.51 38.10 -31.84 -5.18 36.82 -31.35 2 0 8.89-999 ?-999 ?-999 ? O2 SO4 E 201 mPHE.E 7 -6.00 39.95 -32.42 -5.85 39.58 -33.34 -8.28 40.64 -31.96 -8.84 39.96 -32.83 -6.84 41.10 -32.13 -6.75 42.15 -33.24 3 0 10.10-999 ?-999 ?-999 ? O4 SO4 E 201 mASN.E 8 -8.87 40.99 -30.82 -8.30 41.52 -30.20 -11.12 41.86 -30.43 -10.71 42.87 -29.85 -10.25 40.62 -30.54 -10.31 39.81 -29.23 2 0 8.24-999 ?-999 ?-999 ? O4 SO4 E 201 mTHR.E 9 -12.32 41.80 -31.00 -12.53 40.93 -31.44 -14.42 42.62 -30.07 -15.26 43.48 -29.82 -13.23 42.93 -30.96 -13.76 43.25 -32.37 2 0 10.84-999 ?-999 ?-999 ? O4 SO4 E 201 mLEU.E 10 -14.48 41.39 -29.58 -13.73 40.80 -29.87 -15.09 40.08 -27.55 -14.12 39.34 -27.69 -15.57 40.97 -28.70 -16.65 40.22 -29.49 3 0 9.46-999 ?-999 ?-999 ? O4 SO4 E 201 mILE^E 11 -15.78 40.14 -26.42 -16.53 40.80 -26.41 -16.31 38.05 -25.39 -17.54 38.15 -25.30 -15.43 39.29 -25.29 -15.73 39.95 -23.92 3 0 8.29-999 ?-999 ?-999 ? O4 SO4 E 201 mVAL^E 12 -15.69 36.90 -25.60 -14.70 36.98 -25.69 -16.01 34.79 -24.50 -14.92 34.23 -24.47 -16.41 35.63 -25.70 -16.06 34.86 -27.00 3 0 6.57-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 13 -16.90 34.71 -23.52 -17.74 35.23 -23.68 -17.25 32.55 -22.46 -18.48 32.41 -22.43 -16.65 33.94 -22.31 -17.32 34.58 -21.10 2 0 8.06-999 ?-999 ?-999 ? O4 SO4 E 201 mLYS.E 14 -16.42 31.52 -22.61 -15.45 31.77 -22.62 -17.48 29.70 -21.42 -17.33 28.53 -21.05 -16.93 30.16 -22.76 -15.82 29.19 -23.22 2 0 7.76-999 ?-999 ?-999 ? O3 SO4 E 201 mGLY.E 15 -18.10 30.61 -20.69 -18.17 31.52 -21.10 -17.48 30.05 -18.42 -17.67 29.55 -17.32 -18.64 30.27 -19.38-999.99-999.99-999.99 1 0 11.42-999 ?-999 ?-999 ? O1 SO4 E 201 mLYS.E 16 -16.28 30.44 -18.85 -16.28 30.85 -19.76 -14.64 31.58 -17.38 -13.50 31.68 -16.90 -15.09 30.27 -18.04 -13.95 29.72 -18.90 2 0 10.48-999 ?-999 ?-999 ? O1 SO4 E 201 mGLU.E 17 -15.52 32.58 -17.33 -16.41 32.38 -17.74 -15.33 33.73 -15.20 -16.15 32.95 -14.73 -15.15 33.84 -16.70 -16.00 35.02 -17.24 2 0 11.88-999 ?-999 ?-999 ? O4 SO4 E 201 mVAL^E 18 -14.56 34.52 -14.47 -13.95 35.12 -15.00 -14.81 35.90 -12.46 -14.12 36.84 -12.86 -14.60 34.51 -13.01 -13.28 33.96 -12.43 3 0 15.27-999 ?-999 ?-999 ? O4 SO4 E 201 mARG^E 19 -15.76 36.06 -11.54 -16.27 35.24 -11.29 -15.11 37.57 -9.71 -15.11 36.72 -8.82 -15.98 37.38 -10.96 -17.46 37.59 -10.62 2 0 18.10-999 ?-999 ?-999 ? O4 SO4 E 201 mILE.E 20 -14.37 38.67 -9.68 -14.47 39.27 -10.47 -14.14 40.03 -7.67 -13.69 40.28 -6.54 -13.50 38.97 -8.56 -12.13 39.48 -9.05 3 0 20.26-999 ?-999 ?-999 ? O4 SO4 E 201 mASP.E 21 -15.19 40.65 -8.18 -15.44 40.36 -9.11 -17.40 41.54 -7.77 -17.89 40.44 -8.02 -15.92 41.67 -7.44 -15.43 43.06 -7.79 2 0 22.67-999 ?-999 ?-999 ? O4 SO4 E 201 mGLU.E 22 -18.11 42.67 -7.78 -17.59 43.50 -7.58 -19.83 42.70 -9.58 -20.62 41.90 -10.09 -19.53 42.65 -8.09 -20.27 43.80 -7.38 2 0 23.60-999 ?-999 ?-999 ? O4 SO4 E 201 mASN.E 23 -19.22 43.63 -10.29 -18.59 44.22 -9.77 -18.23 43.54 -12.58 -18.30 43.62 -13.80 -19.47 43.75 -11.72 -20.10 45.11 -12.01 2 0 21.20-999 ?-999 ?-999 ? O4 SO4 E 201 mILE^E 24 -17.08 43.28 -11.95 -17.14 43.24 -10.96 -15.50 41.60 -12.74 -15.53 40.91 -11.73 -15.86 43.07 -12.72 -14.69 43.91 -12.15 3 0 18.82-999 ?-999 ?-999 ? O4 SO4 E 201 mPHE^E 25 -15.15 41.11 -13.93 -15.15 41.79 -14.66 -13.40 39.54 -14.65 -12.72 40.51 -14.96 -14.81 39.70 -14.11 -15.82 39.06 -15.08 3 0 15.73-999 ?-999 ?-999 ? O4 SO4 E 201 mTHR^E 26 -12.95 38.30 -14.75 -13.58 37.59 -14.42 -11.78 36.84 -16.26 -12.48 35.87 -15.98 -11.63 38.02 -15.30 -10.59 37.70 -14.19 2 0 13.45-999 ?-999 ?-999 ? O4 SO4 E 201 mLEU^E 27 -11.14 36.96 -17.42 -10.62 37.81 -17.51 -9.78 35.63 -18.93 -9.02 36.53 -19.31 -11.19 35.95 -18.44 -12.02 36.42 -19.64 3 0 9.75-999 ?-999 ?-999 ? O4 SO4 E 201 mGLU^E 28 -9.46 34.34 -18.95 -10.18 33.73 -18.63 -8.30 33.30 -20.79 -9.11 32.41 -21.03 -8.16 33.88 -19.40 -7.61 32.83 -18.44 2 0 8.74-999 ?-999 ?-999 ? O4 SO4 E 201 mLYS^E 29 -7.51 33.81 -21.72 -6.91 34.54 -21.40 -6.18 32.72 -23.44 -5.17 32.99 -22.80 -7.53 33.33 -23.09 -7.86 34.48 -24.03 2 0 -5.63-999 ?-999 ?-999 ? O4 SO4 E 201s mASP^E 30 -6.17 31.88 -24.46 -7.06 31.73 -24.89 -4.31 32.16 -25.95 -5.01 32.72 -26.78 -4.95 31.24 -24.90 -5.28 29.89 -25.52 2 0 6.32-999 ?-999 ?-999 ? O1 SO4 E 201 mGLY.E 31 -2.99 32.33 -25.89 -2.53 31.82 -25.16 -2.28 34.63 -26.34 -3.05 34.99 -25.44 -2.31 33.20 -26.84-999.99-999.99-999.99 1 0 8.40-999 ?-999 ?-999 ? O2 SO4 E 201 mTYR.E 32 -1.40 35.46 -26.89 -0.80 35.04 -27.57 -2.41 37.66 -27.27 -2.25 37.92 -28.44 -1.35 36.88 -26.49 0.04 37.46 -26.78 3 0 10.27-999 ?-999 ?-999 ? O4 SO4 E 201 mARG^E 33 -3.50 38.03 -26.60 -3.52 37.75 -25.64 -4.52 40.29 -27.01 -4.03 40.77 -25.98 -4.57 38.77 -27.25 -5.93 38.23 -26.79 2 0 -8.53-999 ?-999 ?-999 ? O4 SO4 E 201s mVAL^E 34 -5.03 41.05 -27.99 -5.34 40.54 -28.79 -6.59 42.85 -27.81 -7.36 42.52 -28.72 -5.11 42.50 -27.89 -4.48 43.19 -29.13 3 0 11.14-999 ?-999 ?-999 ? O4 SO4 E 201 mTYR.E 35 -7.01 43.49 -26.72 -6.29 43.67 -26.05 -8.49 45.40 -26.44 -7.57 46.03 -25.90 -8.41 43.88 -26.55 -9.00 43.27 -25.26 3 0 11.28-999 ?-999 ?-999 ? O4 SO4 E 201 mPRO.E 36 -9.56 46.01 -26.99 -10.23 45.42 -27.44 -9.73 47.79 -25.42 -10.43 47.11 -24.67 -9.65 47.47 -26.89 -10.96 47.77 -27.62 3 0 14.30-999 ?-999 ?-999 ? O1 SO4 H 201 mMETE 37 -8.99 48.80 -24.98 -8.46 49.27 -25.68 -9.90 50.37 -23.29 -10.02 51.28 -24.12 -9.00 49.17 -23.58 -7.58 49.47 -23.12 2 0 13.77-999 ?-999 ?-999 ? O2 SO4 A 201 mGLU.E 38 -10.55 50.37 -22.13 -10.39 49.56 -21.57 -12.60 51.68 -22.67 -13.49 52.48 -22.39 -11.41 51.48 -21.73 -10.60 52.77 -21.69 2 0 12.91-999 ?-999 ?-999 ? O2 SO4 A 201 mILE.E 39 -12.60 50.96 -23.79 -11.81 50.35 -23.88 -14.71 49.99 -24.61 -14.39 48.82 -24.44 -13.65 51.07 -24.79 -13.06 50.92 -26.18 3 0 14.41-999 ?-999 ?-999 ? O1 SO4 H 201 mPRO^E 40 -15.99 50.38 -24.65 -16.13 51.36 -24.80 -17.22 48.49 -25.67 -17.07 48.92 -26.82 -17.08 49.42 -24.47 -18.30 50.31 -24.27 3 0 16.38-999 ?-999 ?-999 ? O1 SO4 H 201 mMETE 41 -17.48 47.22 -25.40 -17.57 47.02 -24.42 -18.65 45.17 -26.02 -19.07 45.13 -24.87 -17.63 46.21 -26.44 -16.29 45.54 -26.73 2 0 15.04-999 ?-999 ?-999 ? O4 SO4 E 201 mASP^E 42 -19.03 44.32 -26.98 -18.59 44.48 -27.86 -19.42 42.03 -26.05 -18.27 41.67 -26.29 -20.01 43.26 -26.74 -20.62 42.85 -28.07 2 0 13.94-999 ?-999 ?-999 ? O4 SO4 E 201 mVAL^E 43 -20.21 41.40 -25.19 -21.12 41.81 -25.07 -20.78 39.09 -24.69 -21.98 39.32 -24.59 -19.75 40.20 -24.49 -19.55 40.44 -22.98 3 0 12.03-999 ?-999 ?-999 ? O4 SO4 E 201 mARG^E 44 -20.30 37.89 -24.99 -19.30 37.83 -25.03 -20.65 35.44 -24.75 -19.43 35.27 -24.60 -21.19 36.78 -25.24 -21.52 36.70 -26.73 2 0 10.89-999 ?-999 ?-999 ? O3 SO4 E 201 mLYS.E 45 -21.55 34.49 -24.51 -22.49 34.75 -24.69 -20.46 32.37 -25.12 -19.49 31.66 -24.87 -21.15 33.17 -24.02 -22.37 32.40 -23.52 2 0 10.17-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 46 -20.97 32.48 -26.34 -21.76 33.09 -26.43 -20.18 32.65 -28.64 -20.70 33.77 -28.67 -20.36 31.75 -27.44 -21.20 30.52 -27.86 2 0 8.14-999 ?-999 ?-999 ? O3 SO4 E 201 mLYS.E 47 -19.43 32.16 -29.61 -19.07 31.24 -29.44 -20.42 32.90 -31.71 -20.54 33.71 -32.63 -19.17 32.90 -30.82 -17.98 32.29 -31.58 2 0 7.22-999 ?-999 ?-999 ? O3 SO4 E 201 mPHE.E 48 -21.36 32.00 -31.43 -21.16 31.38 -30.68 -23.36 33.28 -32.03 -23.32 33.88 -30.96 -22.58 31.98 -32.24 -23.46 30.78 -31.88 3 0 10.77-999 ?-999 ?-999 ? O3 SO4 E 201 mGLU.E 50 -25.75 35.06 -29.14 -25.25 34.21 -29.29 -25.76 37.15 -27.88 -25.11 36.63 -26.97 -26.49 36.30 -28.92 -27.91 35.99 -28.44 2 0 14.91-999 ?-999 ?-999 ? O3 SO4 E 201 mLYS.E 51 -25.90 38.47 -28.01 -26.47 38.74 -28.79 -25.73 39.19 -25.67 -26.92 39.14 -25.38 -25.28 39.42 -27.10 -25.62 40.84 -27.54 2 0 15.23-999 ?-999 ?-999 ? O3 SO4 E 201 mSER.E 52 -24.75 39.07 -24.78 -23.83 39.16 -25.16 -24.91 40.11 -22.56 -25.42 40.19 -21.44 -25.01 38.84 -23.37 -24.02 37.81 -22.84 2 0 15.60-999 ?-999 ?-999 ? O3 SO4 E 201 mGLY^E 53 -24.25 41.12 -23.13 -23.88 40.93 -24.03 -22.99 43.25 -22.95 -22.39 42.98 -23.98 -24.11 42.38 -22.43-999.99-999.99-999.99 1 0 17.22-999 ?-999 ?-999 ? O4 SO4 E 201 mTHR^E 54 -22.71 44.32 -22.22 -23.27 44.44 -21.40 -20.65 45.31 -21.49 -21.00 45.17 -20.32 -21.66 45.23 -22.62 -22.23 46.62 -22.93 2 0 17.23-999 ?-999 ?-999 ? O4 SO4 E 201 mALA^E 55 -19.38 45.52 -21.84 -19.22 45.61 -22.82 -17.20 46.44 -21.31 -17.13 46.82 -22.48 -18.35 45.60 -20.84 -17.85 44.20 -20.47 2 0 16.32-999 ?-999 ?-999 ? O4 SO4 E 201 mGLU^E 56 -16.28 46.72 -20.39 -16.47 46.32 -19.50 -13.91 46.94 -19.95 -13.96 46.78 -18.74 -15.10 47.53 -20.68 -15.35 48.96 -20.21 2 0 16.80-999 ?-999 ?-999 ? O4 SO4 E 201 mVAL^E 57 -12.86 46.60 -20.69 -12.98 46.77 -21.66 -10.92 47.08 -19.24 -10.63 48.17 -19.71 -11.66 46.03 -20.09 -10.72 45.48 -21.19 3 0 15.20-999 ?-999 ?-999 ? O4 SO4 E 201 mGLN^E 58 -10.63 46.72 -17.99 -10.93 45.80 -17.74 -8.47 47.28 -17.05 -7.62 48.14 -16.88 -9.95 47.62 -17.07 -10.52 47.49 -15.66 2 0 16.00-999 ?-999 ?-999 ? O2 SO4 A 201 mLYS^E 59 -8.16 46.01 -17.22 -8.94 45.39 -17.34 -6.54 44.39 -18.16 -7.41 43.55 -18.34 -6.77 45.58 -17.22 -6.34 45.21 -15.79 2 0 16.83-999 ?-999 ?-999 ? O2 SO4 A 201 mLEU^E 60 -5.35 44.34 -18.73 -4.74 45.09 -18.49 -3.53 42.82 -19.41 -2.63 43.66 -19.37 -4.98 43.26 -19.64 -5.16 43.72 -21.10 3 0 14.33-999 ?-999 ?-999 ? O4 SO4 E 201 mGLN^E 61 -3.30 41.53 -19.26 -4.11 40.94 -19.29 -1.56 39.85 -19.91 -2.39 39.02 -20.24 -1.93 41.05 -19.07 -1.66 40.73 -17.60 2 0 14.78-999 ?-999 ?-999 ? O4 SO4 E 201 mTRP^E 62 -0.28 39.77 -20.24 0.28 40.53 -19.90 1.25 37.94 -20.15 2.00 38.56 -19.39 0.25 38.68 -21.02 0.97 39.23 -22.26 3 0 14.10-999 ?-999 ?-999 ? O4 SO4 E 201 mGLU^E 63 1.24 36.61 -20.24 0.56 36.25 -20.87 2.08 34.31 -19.93 1.01 33.73 -19.98 2.16 35.77 -19.47 1.84 35.87 -17.97 2 0 15.57-999 ?-999 ?-999 ? O4 SO4 E 201 mGLU.E 64 3.22 33.74 -20.27 4.02 34.35 -20.20 2.25 32.03 -21.79 1.30 31.28 -21.58 3.29 32.36 -20.70 3.10 31.44 -19.49 2 0 15.63-999 ?-999 ?-999 ? O1 SO4 E 201 mGLY.E 65 2.45 32.62 -22.96 3.25 33.22 -23.00 0.07 32.57 -23.83 -0.73 32.29 -24.71 1.56 32.39 -24.07-999.99-999.99-999.99 1 0 12.82-999 ?-999 ?-999 ? O1 SO4 E 201 mARG^E 66 -0.33 33.01 -22.64 0.39 33.19 -21.97 -2.02 34.67 -22.04 -1.09 35.41 -21.71 -1.75 33.21 -22.40 -2.24 32.28 -21.29 2 0 10.44-999 ?-999 ?-999 ? O4 SO4 E 201 mTHR^E 67 -3.28 35.07 -22.13 -3.92 34.36 -22.43 -4.89 36.43 -20.92 -5.84 35.71 -21.17 -3.69 36.44 -21.83 -4.08 37.21 -23.09 2 0 9.83-999 ?-999 ?-999 ? O4 SO4 E 201 mILE^E 68 -4.86 37.25 -19.88 -4.03 37.81 -19.80 -6.47 38.72 -18.80 -5.70 39.60 -18.43 -5.97 37.29 -18.95 -5.58 36.70 -17.57 3 0 10.89-999 ?-999 ?-999 ? O4 SO4 E 201 mILE^E 69 -7.75 38.94 -19.08 -8.27 38.13 -19.35 -9.26 40.47 -17.80 -9.86 39.51 -17.32 -8.31 40.29 -18.99 -9.09 40.65 -20.26 3 0 11.67-999 ?-999 ?-999 ? O4 SO4 E 201 mTHR^E 70 -9.37 41.69 -17.32 -8.79 42.38 -17.77 -11.18 43.05 -16.76 -10.74 44.17 -17.04 -10.26 41.98 -16.22 -9.53 42.52 -14.99 2 0 14.64-999 ?-999 ?-999 ? O4 SO4 E 201 mTYR^E 71 -12.45 42.71 -16.93 -12.69 41.77 -16.67 -14.54 43.97 -16.52 -14.90 43.14 -15.68 -13.39 43.67 -17.47 -13.91 43.18 -18.82 3 0 15.09-999 ?-999 ?-999 ? O4 SO4 E 201 mLYS^E 72 -15.10 45.16 -16.67 -14.68 45.71 -17.39 -17.49 45.55 -16.69 -17.64 46.25 -17.68 -16.22 45.63 -15.86 -15.98 47.09 -15.46 2 0 18.23-999 ?-999 ?-999 ? O4 SO4 E 201 mLEU^E 73 -18.42 44.69 -16.28 -18.17 44.18 -15.46 -20.56 45.75 -16.75 -20.96 45.98 -15.62 -19.68 44.52 -17.00 -20.38 43.26 -16.50 3 0 18.15-999 ?-999 ?-999 ? O4 SO4 E 201 mTHR^E 74 -20.84 46.52 -17.80 -20.46 46.20 -18.66 -23.15 47.57 -17.95 -23.93 48.49 -17.69 -21.66 47.73 -17.65 -21.15 48.87 -18.54 2 0 20.98-999 ?-999 ?-999 ? O4 SO4 E 201 mSER^E 75 -23.55 46.42 -18.49 -22.82 45.76 -18.66 -25.22 44.78 -19.32 -24.34 44.15 -19.89 -24.96 46.17 -18.79 -25.47 47.19 -19.80 2 0 21.40-999 ?-999 ?-999 ? O4 SO4 E 201 mLEU^E 76 -26.45 44.30 -19.11 -27.05 44.93 -18.61 -27.86 43.18 -20.71 -28.64 44.14 -20.71 -26.87 42.99 -19.56 -27.53 42.23 -18.40 3 0 20.69-999 ?-999 ?-999 ? O3 SO4 E 201 mHIS.E 77 -27.82 42.28 -21.69 -27.14 41.56 -21.57 -30.07 41.71 -22.61 -30.90 42.24 -21.89 -28.70 42.37 -22.85 -28.03 41.75 -24.07 3 0 20.51-999 ?-999 ?-999 ? O3 SO4 E 201 mSER.E 78 -30.28 40.55 -23.22 -29.51 40.22 -23.77 -31.60 39.04 -21.79 -31.58 37.81 -21.81 -31.54 39.83 -23.08 -31.72 38.86 -24.26 2 0 21.68-999 ?-999 ?-999 ? O3 SO4 E 201 mVAL.E 79 -31.67 39.72 -20.66 -31.66 40.72 -20.77 -33.14 38.47 -19.14 -34.05 39.17 -18.69 -31.74 39.03 -19.37 -31.39 39.96 -18.19 3 0 22.85-999 ?-999 ?-999 ? O3 SO4 E 201 mASN.E 80 -33.31 37.18 -19.44 -32.48 36.72 -19.76 -35.18 36.53 -17.91 -34.46 36.72 -16.93 -34.60 36.53 -19.30 -34.54 35.08 -19.76 2 0 24.73-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU.E 81 -36.49 36.28 -17.84 -36.90 36.13 -18.74 -36.52 36.88 -15.45 -36.91 38.01 -15.08 -37.26 36.23 -16.61 -37.61 34.77 -16.26 3 0 28.16-999 ?-999 ?-999 ? O3 SO4 E 201 mMETF 1 -12.54 54.24 -30.39 -13.09 53.54 -29.93 -10.79 54.65 -32.08 -10.41 55.28 -33.07 -11.72 55.29 -31.06 -10.88 56.08 -30.04 2 0 6.90-999 ?-999 ?-999 ? O1 SO4 H 201 mGLY.F 2 -10.44 53.39 -31.84 -10.82 52.99 -31.00 -8.44 51.95 -32.07 -7.55 51.40 -32.72 -9.57 52.69 -32.76-999.99-999.99-999.99 1 0 6.53-999 ?-999 ?-999 ? O1 SO4 H 201 mMETF 3 -8.48 51.95 -30.74 -9.27 52.44 -30.37 -6.04 51.50 -30.35 -5.51 50.71 -31.14 -7.49 51.29 -29.90 -7.79 49.79 -29.78 2 0 10.12-999 ?-999 ?-999 ? O1 SO4 H 201 mPRO^F 4 -5.38 52.55 -29.84 -5.93 53.10 -29.21 -2.99 52.12 -29.30 -3.16 52.01 -28.08 -4.00 52.88 -30.17 -3.94 54.37 -29.93 3 0 10.92-999 ?-999 ?-999 ? O1 SO4 H 201 mVAL^F 5 -1.96 51.58 -29.93 -1.97 51.71 -30.93 0.43 51.24 -29.87 0.46 51.70 -31.00 -0.90 50.85 -29.24 -1.07 49.33 -29.36 3 0 11.13-999 ?-999 ?-999 ? O3 SO4 F 201 mGLU^F 6 1.53 51.06 -29.13 1.36 50.71 -28.21 3.68 50.05 -29.68 3.65 49.25 -28.74 2.85 51.36 -29.64 3.52 52.38 -28.74 2 0 -8.21-999 ?-999 ?-999 ? O1 SO4 F 201s mPHE^F 7 4.39 49.81 -30.77 4.30 50.50 -31.50 6.65 49.02 -30.58 7.22 49.89 -31.25 5.22 48.63 -30.87 5.15 48.02 -32.27 3 0 9.08-999 ?-999 ?-999 ? O1 SO4 F 201 mASN.F 8 7.25 48.37 -29.58 6.68 47.69 -29.13 9.51 47.46 -29.50 9.11 46.32 -29.31 8.63 48.66 -29.21 8.68 49.05 -27.74 2 0 7.63-999 ?-999 ?-999 ? O1 SO4 F 201 mTHR.F 9 10.71 47.73 -29.99 10.92 48.70 -30.11 12.79 46.62 -29.32 13.61 45.71 -29.33 11.62 46.64 -30.30 12.16 46.78 -31.74 2 0 10.10-999 ?-999 ?-999 ? O1 SO4 F 201 mLEU.F 10 12.85 47.63 -28.47 12.10 48.29 -28.56 13.41 48.22 -26.14 12.42 48.94 -26.05 13.91 47.75 -27.49 14.98 48.73 -27.98 3 0 9.57-999 ?-999 ?-999 ? O1 SO4 F 201 mILE^F 11 14.10 47.81 -25.07 14.86 47.20 -25.27 14.55 49.48 -23.38 15.78 49.38 -23.21 13.71 48.25 -23.74 14.01 47.20 -22.66 3 0 8.96-999 ?-999 ?-999 ? O4 SO4 F 201 mVAL^F 12 13.90 50.64 -23.28 12.92 50.58 -23.46 14.22 52.32 -21.51 13.18 52.92 -21.33 14.61 51.87 -22.92 14.29 53.03 -23.89 3 0 6.93-999 ?-999 ?-999 ? O4 SO4 F 201 mTHR.F 13 15.07 52.01 -20.54 15.88 51.51 -20.86 15.43 53.76 -18.86 16.64 53.93 -18.87 14.84 52.38 -19.14 15.54 51.38 -18.19 2 0 8.88-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS.F 14 14.58 54.76 -18.63 13.61 54.50 -18.66 15.58 56.12 -16.91 15.39 57.09 -16.17 15.07 56.09 -18.35 13.96 57.13 -18.51 2 0 8.83-999 ?-999 ?-999 ? O4 SO4 F 201 mGLY.F 15 16.24 55.03 -16.50 16.34 54.32 -17.19 15.58 54.76 -14.20 15.75 54.80 -12.99 16.74 54.94 -15.15-999.99-999.99-999.99 1 0 12.45-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS.F 16 14.38 54.54 -14.75 14.40 54.50 -15.75 12.74 52.95 -13.73 11.62 52.70 -13.29 13.17 54.39 -13.95 12.02 55.17 -14.59 2 0 12.02-999 ?-999 ?-999 ? O4 SO4 F 201 mGLU.F 17 13.63 52.00 -14.02 14.51 52.32 -14.36 13.43 50.20 -12.35 14.23 50.78 -11.62 13.28 50.59 -13.82 14.15 49.67 -14.70 2 0 13.25-999 ?-999 ?-999 ? O4 SO4 F 201 mVAL^F 18 12.66 49.22 -11.92 12.07 48.83 -12.62 12.94 47.25 -10.48 12.27 46.49 -11.18 12.70 48.76 -10.54 11.35 49.06 -9.84 3 0 16.77-999 ?-999 ?-999 ? O4 SO4 F 201 mARG^F 19 13.89 46.81 -9.66 14.39 47.50 -9.15 13.25 44.77 -8.48 13.22 45.27 -7.36 14.13 45.37 -9.57 15.60 45.07 -9.28 2 0 19.56-999 ?-999 ?-999 ? O4 SO4 F 201 mILE.F 20 12.53 43.71 -8.82 12.65 43.41 -9.77 12.29 41.76 -7.36 11.81 41.13 -6.41 11.65 43.05 -7.86 10.28 42.72 -8.49 3 0 19.62-999 ?-999 ?-999 ? O1 SO4 C 201 mASP.F 21 13.37 41.35 -8.02 13.63 41.94 -8.79 15.56 40.40 -7.92 16.02 41.55 -7.85 14.09 40.15 -7.63 13.61 38.94 -8.43 2 0 22.77-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU.F 22 16.30 39.35 -8.26 15.81 38.48 -8.32 18.04 39.95 -9.95 18.83 40.87 -10.15 17.72 39.50 -8.53 18.48 38.21 -8.22 2 0 24.93-999 ?-999 ?-999 ? O4 SO4 F 201 mASN.F 23 17.44 39.30 -10.94 16.81 38.57 -10.67 16.49 40.13 -13.09 16.59 40.49 -14.27 17.71 39.66 -12.32 18.37 38.49 -13.04 2 0 22.44-999 ?-999 ?-999 ? O4 SO4 F 201 mILE^F 24 15.34 40.14 -12.43 15.40 39.83 -11.48 13.70 41.98 -12.62 13.66 42.26 -11.43 14.11 40.58 -13.08 12.94 39.58 -12.82 3 0 20.24-999 ?-999 ?-999 ? O4 SO4 F 201 mPHE^F 25 13.39 42.84 -13.57 13.44 42.46 -14.49 11.62 44.53 -13.78 11.00 43.71 -14.46 13.02 44.22 -13.27 14.01 45.17 -13.96 3 0 17.23-999 ?-999 ?-999 ? O4 SO4 F 201 mTHR^F 26 11.13 45.71 -13.45 11.72 46.27 -12.87 9.97 47.54 -14.44 10.64 48.37 -13.82 9.82 46.13 -13.91 8.77 46.10 -12.79 2 0 15.14-999 ?-999 ?-999 ? O4 SO4 F 201 mLEU^F 27 9.36 47.80 -15.59 8.89 47.01 -15.99 7.99 49.56 -16.55 7.20 48.79 -17.09 9.41 49.11 -16.21 10.25 49.08 -17.49 3 0 11.46-999 ?-999 ?-999 ? O4 SO4 F 201 mGLU^F 28 7.67 50.80 -16.22 8.40 51.32 -15.77 6.47 52.38 -17.60 7.24 53.33 -17.49 6.35 51.35 -16.49 5.77 51.99 -15.23 2 0 10.54-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS^F 29 5.72 52.16 -18.68 5.16 51.33 -18.63 4.35 53.72 -19.99 3.34 53.22 -19.51 5.72 53.06 -19.82 6.08 52.28 -21.07 2 0 7.39-999 ?-999 ?-999 ? O4 SO4 F 201 mASP^F 30 4.33 54.87 -20.66 5.23 55.17 -20.97 2.46 55.06 -22.19 3.16 54.81 -23.17 3.10 55.60 -20.91 3.40 57.09 -21.07 2 0 7.22-999 ?-999 ?-999 ? O3 SO4 F 201 mGLY.F 31 1.15 54.87 -22.17 0.69 55.10 -21.31 0.50 52.83 -23.38 1.29 52.20 -22.67 0.47 54.35 -23.34-999.99-999.99-999.99 1 0 7.69-999 ?-999 ?-999 ? O3 SO4 A 201 mTYR.F 32 -0.35 52.22 -24.20 -0.94 52.84 -24.72 0.66 50.30 -25.30 0.46 50.45 -26.50 -0.40 50.76 -24.31 -1.78 50.29 -24.76 3 0 10.54-999 ?-999 ?-999 ? O3 SO4 F 201 mARG^F 33 1.76 49.75 -24.79 1.78 49.70 -23.79 2.83 47.77 -25.88 2.32 47.02 -25.05 2.86 49.28 -25.64 4.22 49.64 -25.04 2 0 -9.33-999 ?-999 ?-999 ? O3 SO4 F 201s mVAL^F 34 3.38 47.34 -27.01 3.71 48.08 -27.59 4.95 45.59 -27.40 5.72 46.19 -28.14 3.47 45.92 -27.36 2.84 45.63 -28.78 3 0 11.73-999 ?-999 ?-999 ? O1 SO4 F 201 mTYR.F 35 5.37 44.64 -26.58 4.65 44.24 -26.00 6.88 42.77 -26.93 5.99 41.98 -26.62 6.77 44.24 -26.54 7.33 44.43 -25.12 3 0 12.20-999 ?-999 ?-999 ? O1 SO4 F 201 mPRO.F 36 7.95 42.40 -27.66 8.59 43.13 -27.91 8.18 40.21 -26.74 8.89 40.63 -25.82 8.11 40.99 -28.05 9.44 40.98 -28.79 3 0 14.68-999 ?-999 ?-999 ? O4 SO4 G 201 mMETF 37 7.47 39.09 -26.64 6.95 38.85 -27.46 8.38 37.10 -25.52 8.53 36.53 -26.60 7.47 38.31 -25.41 6.05 37.88 -25.08 2 0 16.02-999 ?-999 ?-999 ? O4 SO4 G 201 mGLU.F 38 9.01 36.70 -24.41 8.83 37.28 -23.61 11.06 35.65 -25.35 11.91 34.77 -25.39 9.89 35.52 -24.39 9.09 34.28 -24.79 2 0 16.33-999 ?-999 ?-999 ? O4 SO4 G 201 mILE.F 39 11.07 36.72 -26.13 10.31 37.34 -25.97 13.19 37.92 -26.57 12.87 38.97 -26.01 12.13 36.96 -27.11 11.54 37.56 -28.39 3 0 14.26-999 ?-999 ?-999 ? O4 SO4 G 201 mPRO^F 40 14.47 37.57 -26.73 14.62 36.70 -27.20 15.67 39.72 -27.05 15.62 39.69 -28.28 15.54 38.43 -26.24 16.77 37.54 -26.37 3 0 16.52-999 ?-999 ?-999 ? O4 SO4 G 201 mMETF 41 15.85 40.84 -26.35 15.87 40.70 -25.36 16.99 43.03 -26.25 17.39 42.74 -25.13 16.00 42.14 -27.00 14.66 42.85 -27.09 2 0 15.41-999 ?-999 ?-999 ? O4 SO4 F 201 mASP^F 42 17.38 44.13 -26.90 16.95 44.24 -27.80 17.72 46.01 -25.31 16.58 46.45 -25.46 18.33 45.08 -26.34 18.95 45.91 -27.46 2 0 14.06-999 ?-999 ?-999 ? O4 SO4 F 201 mVAL^F 43 18.48 46.31 -24.26 19.37 45.85 -24.26 19.05 48.34 -23.08 20.25 48.10 -23.12 18.03 47.22 -23.22 17.83 46.50 -21.85 3 0 12.37-999 ?-999 ?-999 ? O4 SO4 F 201 mARG^F 44 18.56 49.56 -22.94 17.56 49.62 -22.94 18.86 51.79 -21.89 17.64 51.84 -21.67 19.44 50.71 -22.80 19.78 51.29 -24.18 2 0 11.46-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS.F 45 19.73 52.64 -21.37 20.68 52.49 -21.65 18.65 54.85 -21.22 17.62 55.36 -20.78 19.32 53.71 -20.47 20.53 54.26 -19.72 2 0 11.08-999 ?-999 ?-999 ? O4 SO4 F 201 mTHR.F 46 19.24 55.24 -22.33 20.07 54.74 -22.57 18.58 55.95 -24.59 19.22 54.99 -25.04 18.69 56.34 -23.12 19.59 57.60 -23.05 2 0 9.32-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS.F 47 17.78 56.71 -25.33 17.34 57.45 -24.82 18.89 56.52 -27.49 19.09 55.82 -28.48 17.57 56.48 -26.74 16.62 57.56 -27.31 2 0 -7.82-999 ?-999 ?-999 ? O2 SO4 F 201s mPHE.F 48 19.80 57.33 -26.98 19.49 57.81 -26.16 21.99 56.24 -27.43 22.23 55.77 -26.31 21.13 57.50 -27.58 21.82 58.70 -26.91 3 0 11.27-999 ?-999 ?-999 ? O2 SO4 F 201 mGLU.F 50 24.34 53.82 -25.52 24.02 54.71 -25.22 24.10 51.34 -25.27 23.53 51.49 -24.18 24.82 52.52 -25.96 26.32 52.41 -25.73 2 0 15.60-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS.F 51 24.14 50.18 -25.93 24.64 50.22 -26.79 23.94 48.68 -23.98 25.12 48.60 -23.68 23.51 48.97 -25.42 23.87 47.78 -26.33 2 0 15.59-999 ?-999 ?-999 ? O4 SO4 F 201 mSER.F 52 22.97 48.53 -23.10 22.06 48.61 -23.49 23.16 46.79 -21.35 23.67 46.36 -20.31 23.24 48.26 -21.70 22.23 49.02 -20.85 2 0 16.09-999 ?-999 ?-999 ? O4 SO4 F 201 mGLY^F 53 22.51 46.01 -22.22 22.14 46.48 -23.02 21.25 43.95 -22.76 20.61 44.58 -23.60 22.38 44.59 -21.98-999.99-999.99-999.99 1 0 17.47-999 ?-999 ?-999 ? O4 SO4 F 201 mTHR^F 54 21.01 42.67 -22.48 21.60 42.29 -21.77 18.99 41.45 -22.11 19.37 41.13 -20.99 19.98 41.92 -23.15 20.56 40.71 -23.86 2 0 17.66-999 ?-999 ?-999 ? O4 SO4 F 201 mALA^F 55 17.70 41.42 -22.48 17.52 41.71 -23.42 15.52 40.33 -22.27 15.46 40.37 -23.49 16.67 40.98 -21.54 16.19 42.17 -20.72 2 0 17.08-999 ?-999 ?-999 ? O4 SO4 F 201 mGLU^F 56 14.62 39.70 -21.52 14.82 39.74 -20.54 12.23 39.32 -21.20 12.22 39.03 -20.00 13.45 39.03 -22.07 13.70 37.52 -22.13 2 0 17.77-999 ?-999 ?-999 ? O4 SO4 F 201 mVAL^F 57 11.19 39.90 -21.80 11.32 40.09 -22.77 9.25 38.94 -20.59 8.98 38.04 -21.39 9.97 40.21 -21.07 9.02 41.06 -21.93 3 0 16.43-999 ?-999 ?-999 ? O4 SO4 F 201 mGLN^F 58 8.97 38.86 -19.29 9.26 39.65 -18.75 6.81 38.00 -18.57 5.97 37.11 -18.64 8.30 37.69 -18.72 8.86 37.33 -17.34 2 0 19.58-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS^F 59 6.48 39.26 -18.33 7.24 39.91 -18.28 4.82 41.05 -18.65 5.67 41.94 -18.52 5.09 39.63 -18.17 4.67 39.50 -16.72 2 0 18.49-999 ?-999 ?-999 ? O4 SO4 F 201 mLEU^F 60 3.63 41.27 -19.22 3.04 40.46 -19.27 1.81 42.88 -19.35 0.95 42.03 -19.52 3.26 42.60 -19.72 3.45 42.66 -21.24 3 0 15.93-999 ?-999 ?-999 ? O4 SO4 F 201 mGLN^F 61 1.54 44.06 -18.82 2.33 44.67 -18.69 -0.21 45.81 -18.86 0.63 46.71 -18.91 0.17 44.40 -18.48 -0.10 44.18 -17.00 2 0 16.51-999 ?-999 ?-999 ? O4 SO4 F 201 mTRP^F 62 -1.49 45.98 -19.17 -2.04 45.14 -19.11 -3.06 47.70 -18.51 -3.84 46.89 -18.03 -2.05 47.28 -19.56 -2.74 47.20 -20.91 3 0 14.36-999 ?-999 ?-999 ? O4 SO4 A 201 mGLU^F 63 -3.02 48.97 -18.14 -2.32 49.52 -18.59 -3.91 51.02 -17.12 -2.84 51.61 -17.03 -3.95 49.49 -17.16 -3.63 48.92 -15.78 2 0 12.75-999 ?-999 ?-999 ? O4 SO4 A 201 mGLU.F 64 -5.08 51.64 -17.21 -5.87 51.04 -17.30 -4.14 53.77 -18.08 -3.19 54.39 -17.61 -5.16 53.09 -17.17 -5.00 53.58 -15.74 2 0 9.60-999 ?-999 ?-999 ? O2 SO4 A 201 mGLY.F 65 -4.33 53.62 -19.39 -5.12 53.06 -19.64 -1.96 53.98 -20.21 -1.17 54.50 -20.99 -3.44 54.24 -20.36-999.99-999.99-999.99 1 0 7.35-999 ?-999 ?-999 ? O2 SO4 A 201 mARG^F 66 -1.57 53.18 -19.22 -2.30 52.81 -18.64 0.15 51.40 -19.19 -0.75 50.57 -19.11 -0.14 52.90 -19.05 0.33 53.41 -17.68 2 0 8.84-999 ?-999 ?-999 ? O4 SO4 A 201 mTHR^F 67 1.42 51.09 -19.43 2.03 51.88 -19.52 3.10 49.52 -18.68 4.00 50.35 -18.64 1.88 49.72 -19.57 2.32 49.38 -21.00 2 0 11.56-999 ?-999 ?-999 ? O4 SO4 F 201 mILE^F 68 3.12 48.39 -17.97 2.32 47.81 -18.10 4.70 46.67 -17.45 3.91 45.74 -17.47 4.22 48.06 -17.08 3.76 48.10 -15.61 3 0 12.71-999 ?-999 ?-999 ? O4 SO4 F 201 mILE^F 69 5.99 46.52 -17.75 6.53 47.36 -17.69 7.50 44.72 -17.06 8.12 45.50 -16.34 6.54 45.22 -18.11 7.33 45.26 -19.42 3 0 13.39-999 ?-999 ?-999 ? O4 SO4 F 201 mTHR^F 70 7.62 43.40 -16.98 7.05 42.90 -17.62 9.46 41.94 -16.92 9.03 41.01 -17.60 8.51 42.75 -16.04 7.74 41.78 -15.13 2 0 16.28-999 ?-999 ?-999 ? O4 SO4 F 201 mTYR^F 71 10.73 42.31 -16.92 10.96 43.09 -16.34 12.83 40.97 -16.93 13.14 41.41 -15.83 11.68 41.57 -17.73 12.22 42.46 -18.85 3 0 16.49-999 ?-999 ?-999 ? O4 SO4 F 201 mLYS^F 72 13.44 39.95 -17.50 13.05 39.71 -18.40 15.81 39.63 -17.67 15.94 39.33 -18.85 14.55 39.24 -16.92 14.34 37.73 -17.06 2 0 19.45-999 ?-999 ?-999 ? O4 SO4 F 201 mLEU^F 73 16.73 40.31 -16.98 16.49 40.50 -16.03 18.86 39.47 -17.78 19.23 38.84 -16.79 17.99 40.72 -17.61 18.69 41.76 -16.73 3 0 19.10-999 ?-999 ?-999 ? O4 SO4 F 201 mTHR^F 74 19.20 39.11 -19.01 18.85 39.71 -19.73 21.50 38.21 -19.45 22.30 37.28 -19.51 20.00 37.92 -19.25 19.49 37.11 -20.48 2 0 21.77-999 ?-999 ?-999 ? O4 SO4 F 201 mSER^F 75 21.87 39.48 -19.57 21.13 40.15 -19.52 23.53 41.32 -19.77 22.63 42.10 -20.08 23.28 39.82 -19.75 23.81 39.20 -21.04 2 0 21.93-999 ?-999 ?-999 ? O4 SO4 F 201 mLEU^F 76 24.76 41.72 -19.43 25.38 40.97 -19.18 26.13 43.35 -20.59 26.88 42.45 -20.94 25.16 43.13 -19.44 25.81 43.51 -18.11 3 0 21.04-999 ?-999 ?-999 ? O4 SO4 F 201 mHIS.F 77 26.11 44.54 -21.19 25.47 45.20 -20.79 28.33 45.39 -21.92 29.22 44.65 -21.49 26.98 44.82 -22.33 26.29 45.78 -23.31 3 0 20.89-999 ?-999 ?-999 ? O4 SO4 F 201 mSER.F 78 28.49 46.71 -22.06 27.69 47.18 -22.42 29.83 47.69 -20.22 29.85 48.85 -19.82 29.75 47.36 -21.71 29.92 48.64 -22.53 2 0 22.21-999 ?-999 ?-999 ? O4 SO4 F 201 mVAL.F 79 29.88 46.66 -19.39 29.85 45.76 -19.82 31.36 47.33 -17.58 32.29 46.52 -17.45 29.96 46.87 -17.95 29.61 45.60 -17.17 3 0 23.49-999 ?-999 ?-999 ? O4 SO4 F 201 mASN.F 80 31.52 48.64 -17.42 30.69 49.17 -17.55 33.35 48.79 -15.72 32.62 48.26 -14.89 32.81 49.23 -17.08 32.72 50.75 -17.09 2 0 25.53-999 ?-999 ?-999 ? O4 SO4 F 201 mLEU.F 81 34.63 49.05 -15.50 35.11 49.50 -16.26 35.95 49.92 -13.62 35.90 50.05 -12.37 35.27 48.70 -14.25 36.29 47.56 -14.46 3 0 28.88-999 ?-999 ?-999 ? O4 SO4 F 201 mMETG 1 -12.96 34.48 -37.26 -12.79 34.03 -38.14 -12.12 36.15 -35.56 -12.24 37.35 -35.83 -13.21 35.15 -35.94 -13.32 34.10 -34.84 2 0 7.93-999 ?-999 ?-999 ? O2 SO4 E 201 mGLY.G 2 -11.07 35.64 -34.92 -11.11 34.66 -34.77 -9.02 36.87 -35.62 -8.84 36.14 -36.59 -9.96 36.48 -34.49-999.99-999.99-999.99 1 0 6.94-999 ?-999 ?-999 ? O2 SO4 E 201 mMETG 3 -8.40 38.04 -35.47 -8.63 38.51 -34.62 -6.04 38.38 -35.97 -5.54 39.15 -35.16 -7.47 38.56 -36.45 -7.78 40.06 -36.68 2 0 10.14-999 ?-999 ?-999 ? O2 SO4 E 201 mPRO.G 4 -5.36 37.34 -36.47 -5.88 36.77 -37.10 -2.95 37.81 -36.96 -3.07 37.84 -38.19 -3.97 37.05 -36.10 -3.88 35.55 -36.32 3 0 10.47-999 ?-999 ?-999 ? O2 SO4 E 201 mVAL.G 5 -1.96 38.42 -36.30 -2.02 38.34 -35.30 0.43 38.73 -36.35 0.41 38.15 -35.28 -0.88 39.13 -37.00 -1.04 40.69 -36.91 3 0 12.02-999 ?-999 ?-999 ? O4 SO4 G 201 mGLU.G 6 1.54 39.01 -37.00 1.40 39.44 -37.89 3.69 39.96 -36.48 3.76 40.65 -37.49 2.85 38.69 -36.45 3.55 37.61 -37.28 2 0 9.14-999 ?-999 ?-999 ? O4 SO4 G 201 mPHE.G 7 4.32 40.28 -35.35 4.15 39.66 -34.59 6.62 41.07 -35.55 7.19 40.21 -34.88 5.17 41.46 -35.27 5.05 42.12 -33.90 3 0 10.42-999 ?-999 ?-999 ? O4 SO4 G 201 mASN.G 8 7.20 41.71 -36.56 6.62 42.38 -37.02 9.45 42.64 -36.67 9.06 43.76 -36.92 8.57 41.44 -36.95 8.60 41.08 -38.43 2 0 8.87-999 ?-999 ?-999 ? O4 SO4 G 201 mTHR.G 9 10.64 42.41 -36.13 10.85 41.45 -35.98 12.72 43.53 -36.76 13.50 44.47 -36.75 11.54 43.51 -35.81 12.05 43.41 -34.33 2 0 11.49-999 ?-999 ?-999 ? O4 SO4 G 201 mLEU.G 10 12.84 42.49 -37.58 12.13 41.80 -37.47 13.45 41.88 -39.90 12.44 41.17 -39.99 13.94 42.39 -38.55 15.04 41.46 -38.03 3 0 10.34-999 ?-999 ?-999 ? O2 SO4 G 201 mILE^G 11 14.17 42.23 -40.97 14.95 42.83 -40.77 14.66 40.55 -42.62 15.86 40.68 -42.80 13.80 41.77 -42.30 14.09 42.81 -43.40 3 0 9.01-999 ?-999 ?-999 ? O3 SO4 G 201 mVAL^G 12 14.04 39.38 -42.67 13.06 39.42 -42.48 14.38 37.70 -44.40 13.30 37.15 -44.61 14.77 38.15 -42.99 14.42 37.00 -41.98 3 0 6.36-999 ?-999 ?-999 ? O2 SO4 G 201 mTHR.G 13 15.26 37.96 -45.35 16.09 38.42 -45.03 15.65 36.23 -47.01 16.88 36.13 -47.08 15.03 37.59 -46.74 15.69 38.58 -47.70 2 0 7.60-999 ?-999 ?-999 ? O2 SO4 G 201 mLYS.G 14 14.84 35.19 -47.17 13.87 35.41 -47.10 15.95 33.77 -48.82 15.85 32.74 -49.48 15.38 33.85 -47.41 14.28 32.80 -47.25 2 0 -6.97-999 ?-999 ?-999 ? O2 SO4 G 201s mGLY.G 15 16.55 34.87 -49.28 16.59 35.63 -48.64 15.94 35.02 -51.61 16.13 34.89 -52.82 17.09 34.91 -50.62-999.99-999.99-999.99 1 0 10.66-999 ?-999 ?-999 ? O2 SO4 G 201 mLYS.G 16 14.74 35.26 -51.10 14.73 35.36 -50.10 13.10 36.82 -52.19 11.98 37.05 -52.66 13.55 35.37 -51.93 12.39 34.58 -51.30 2 0 10.34-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU.G 17 13.96 37.78 -51.90 14.83 37.48 -51.53 13.78 39.53 -53.59 14.60 38.92 -54.28 13.60 39.18 -52.12 14.44 40.12 -51.25 2 0 11.57-999 ?-999 ?-999 ? O3 SO4 G 201 mVAL^G 18 13.02 40.51 -54.05 12.41 40.92 -53.37 13.26 42.43 -55.53 12.55 43.18 -54.88 13.08 40.93 -55.45 11.78 40.56 -56.19 3 0 14.93-999 ?-999 ?-999 ? O3 SO4 G 201 mARG^G 19 14.22 42.88 -56.33 14.75 42.16 -56.80 13.62 44.85 -57.64 13.66 44.32 -58.75 14.46 44.30 -56.49 15.94 44.59 -56.76 2 0 17.89-999 ?-999 ?-999 ? O3 SO4 G 201 mILE.G 20 12.85 45.89 -57.35 12.92 46.21 -56.41 12.62 47.78 -58.87 12.18 48.36 -59.87 11.99 46.50 -58.35 10.62 46.83 -57.76 3 0 20.05-999 ?-999 ?-999 ? O3 SO4 G 201 mASP.G 21 13.68 48.22 -58.21 13.94 47.67 -57.42 15.85 49.22 -58.28 16.32 48.08 -58.29 14.38 49.43 -58.62 13.84 50.65 -57.89 2 0 22.61-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU.G 22 16.56 50.29 -57.95 16.06 51.16 -57.94 18.28 49.77 -56.21 19.08 48.87 -55.97 17.98 50.17 -57.65 18.72 51.46 -57.99 2 0 23.61-999 ?-999 ?-999 ? O3 SO4 G 201 mASN.G 23 17.65 50.44 -55.26 17.02 51.14 -55.57 16.67 49.65 -53.11 16.74 49.35 -51.92 17.91 50.11 -53.86 18.53 51.32 -53.15 2 0 21.36-999 ?-999 ?-999 ? O3 SO4 G 201 mILE^G 24 15.53 49.60 -53.79 15.60 49.87 -54.75 13.95 47.75 -53.57 13.99 47.42 -54.75 14.31 49.16 -53.14 13.13 50.14 -53.44 3 0 18.95-999 ?-999 ?-999 ? O3 SO4 G 201 mPHE^G 25 13.61 46.91 -52.59 13.62 47.33 -51.68 11.84 45.20 -52.38 11.17 46.03 -51.77 13.26 45.51 -52.84 14.25 44.59 -52.10 3 0 15.72-999 ?-999 ?-999 ? O3 SO4 G 201 mTHR^G 26 11.38 44.00 -52.70 12.01 43.44 -53.24 10.22 42.16 -51.72 10.92 41.34 -52.31 10.06 43.57 -52.26 9.02 43.57 -53.41 2 0 13.34-999 ?-999 ?-999 ? O3 SO4 G 201 mLEU^G 27 9.58 41.90 -50.58 9.06 42.67 -50.22 8.25 40.18 -49.57 7.47 40.96 -49.01 9.65 40.61 -49.92 10.48 40.71 -48.64 3 0 9.59-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU^G 28 7.92 38.94 -49.90 8.65 38.43 -50.37 6.74 37.39 -48.43 7.55 36.47 -48.47 6.61 38.38 -49.59 6.06 37.68 -50.82 2 0 8.26-999 ?-999 ?-999 ? O3 SO4 G 201 mLYS^G 29 5.94 37.59 -47.40 5.33 38.38 -47.50 4.60 36.05 -46.05 3.58 36.54 -46.52 5.95 36.73 -46.24 6.28 37.54 -44.98 2 0 -5.13-999 ?-999 ?-999 ? O3 SO4 G 201s mASP^G 30 4.60 34.92 -45.36 5.50 34.64 -45.03 2.74 34.73 -43.85 3.43 34.93 -42.86 3.38 34.19 -45.11 3.70 32.71 -44.95 2 0 5.93-999 ?-999 ?-999 ? O3 SO4 G 201 mGLY.G 31 1.43 34.97 -43.89 1.00 34.75 -44.77 0.67 37.01 -42.76 1.43 37.65 -43.50 0.72 35.50 -42.74-999.99-999.99-999.99 1 0 8.21-999 ?-999 ?-999 ? O3 SO4 G 201 mTYR.G 32 -0.23 37.61 -42.00 -0.83 36.99 -41.50 0.76 39.60 -40.95 0.60 39.50 -39.73 -0.30 39.07 -41.94 -1.69 39.51 -41.49 3 0 10.36-999 ?-999 ?-999 ? O3 SO4 G 201 mARG^G 33 1.83 40.17 -41.47 1.83 40.22 -42.47 2.87 42.19 -40.42 2.42 42.93 -41.27 2.91 40.68 -40.63 4.28 40.29 -41.22 2 0 -9.00-999 ?-999 ?-999 ? O3 SO4 G 201s mVAL^G 34 3.34 42.63 -39.25 3.63 41.89 -38.64 4.91 44.40 -38.85 5.64 43.80 -38.08 3.43 44.06 -38.91 2.80 44.35 -37.54 3 0 11.84-999 ?-999 ?-999 ? O3 SO4 G 201 mTYR.G 35 5.34 45.35 -39.67 4.63 45.74 -40.25 6.80 47.25 -39.33 5.89 48.01 -39.64 6.74 45.76 -39.69 7.32 45.56 -41.09 3 0 12.09-999 ?-999 ?-999 ? O3 SO4 G 201 mPRO.G 36 7.86 47.68 -38.63 8.53 46.98 -38.38 8.03 49.83 -39.63 8.74 49.38 -40.55 7.96 49.10 -38.29 9.30 49.18 -37.55 3 0 12.76-999 ?-999 ?-999 ? O1 SO4 F 201 mMETG 37 7.33 50.94 -39.76 6.80 51.21 -38.95 8.27 52.89 -40.93 8.43 53.46 -39.86 7.35 51.67 -41.02 5.92 52.09 -41.37 2 0 14.16-999 ?-999 ?-999 ? O1 SO4 F 201 mGLU.G 38 8.87 53.28 -42.05 8.68 52.71 -42.84 10.92 54.37 -41.08 11.79 55.23 -41.08 9.75 54.45 -42.07 8.94 55.71 -41.75 2 0 14.46-999 ?-999 ?-999 ? O1 SO4 F 201 mILE.G 39 10.92 53.34 -40.24 10.15 52.71 -40.37 13.05 52.20 -39.72 12.74 51.13 -40.25 11.97 53.15 -39.24 11.38 52.59 -37.95 3 0 12.21-999 ?-999 ?-999 ? O1 SO4 F 201 mPRO^G 40 14.33 52.55 -39.54 14.47 53.43 -39.09 15.57 50.43 -39.12 15.44 50.49 -37.90 15.42 51.67 -39.99 16.64 52.59 -39.94 3 0 14.43-999 ?-999 ?-999 ? O1 SO4 F 201 mMETG 41 15.81 49.30 -39.77 15.88 49.41 -40.76 16.96 47.13 -39.81 17.33 47.40 -40.95 15.96 48.02 -39.09 14.60 47.32 -39.00 2 0 15.49-999 ?-999 ?-999 ? O1 SO4 F 201 mASP^G 42 17.37 46.06 -39.14 16.95 45.96 -38.24 17.74 44.18 -40.73 16.57 43.83 -40.65 18.34 45.12 -39.70 18.97 44.30 -38.57 2 0 14.28-999 ?-999 ?-999 ? O2 SO4 G 201 mVAL^G 43 18.56 43.79 -41.71 19.47 44.18 -41.67 19.14 41.77 -42.90 20.33 42.04 -42.99 18.11 42.87 -42.76 17.92 43.57 -44.13 3 0 12.10-999 ?-999 ?-999 ? O2 SO4 G 201 mARG^G 44 18.67 40.52 -42.94 17.68 40.44 -42.88 19.03 38.26 -43.92 17.83 38.15 -44.11 19.58 39.39 -43.05 19.91 38.88 -41.65 2 0 10.73-999 ?-999 ?-999 ? O2 SO4 G 201 mLYS.G 45 19.92 37.44 -44.46 20.87 37.66 -44.21 18.85 35.24 -44.51 17.82 34.68 -44.92 19.54 36.33 -45.32 20.78 35.75 -45.99 2 0 9.75-999 ?-999 ?-999 ? O2 SO4 G 201 mTHR.G 46 19.43 34.92 -43.36 20.26 35.43 -43.17 18.84 34.36 -41.02 19.33 35.44 -40.68 18.88 33.91 -42.48 19.67 32.59 -42.59 2 0 8.04-999 ?-999 ?-999 ? O2 SO4 G 201 mLYS.G 47 18.24 33.54 -40.17 17.87 32.71 -40.60 19.50 33.77 -38.10 19.63 33.95 -36.89 18.12 33.82 -38.75 17.21 32.79 -38.10 2 0 8.02-999 ?-999 ?-999 ? O2 SO4 G 201 mPHE.G 48 20.53 33.52 -38.91 20.26 33.42 -39.87 22.82 34.39 -39.19 23.93 34.71 -38.73 21.91 33.42 -38.44 22.41 32.00 -38.65 3 0 11.63-999 ?-999 ?-999 ? O2 SO4 G 201 mGLU.G 50 25.20 37.55 -39.53 25.94 37.28 -40.15 23.43 39.21 -39.13 22.23 39.42 -38.88 24.13 37.94 -38.63 24.69 38.15 -37.23 2 0 14.51-999 ?-999 ?-999 ? O2 SO4 G 201 mLYS.G 51 24.18 40.06 -39.84 25.14 39.77 -39.95 24.12 41.52 -41.83 25.33 41.57 -42.10 23.63 41.29 -40.40 24.01 42.49 -39.53 2 0 15.21-999 ?-999 ?-999 ? O2 SO4 G 201 mSER.G 52 23.17 41.67 -42.74 22.24 41.63 -42.36 23.40 43.34 -44.54 23.97 43.74 -45.55 23.44 41.88 -44.15 22.42 41.10 -44.97 2 0 15.41-999 ?-999 ?-999 ? O2 SO4 G 201 mGLY^G 53 22.69 44.13 -43.74 22.28 43.66 -42.95 21.41 46.19 -43.21 20.82 45.59 -42.30 22.55 45.54 -43.99-999.99-999.99-999.99 1 0 17.10-999 ?-999 ?-999 ? O2 SO4 G 201 mTHR^G 54 21.11 47.43 -43.56 21.68 47.80 -44.29 19.06 48.61 -43.97 19.43 48.88 -45.11 20.06 48.18 -42.91 20.62 49.43 -42.21 2 0 17.59-999 ?-999 ?-999 ? O2 SO4 G 201 mALA^G 55 17.78 48.68 -43.60 17.60 48.43 -42.65 15.58 49.75 -43.87 15.46 49.76 -42.65 16.76 49.08 -44.55 16.29 47.87 -45.33 2 0 16.89-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU^G 56 14.70 50.32 -44.68 14.92 50.24 -45.65 12.32 50.69 -45.05 12.34 50.96 -46.25 13.51 51.01 -44.17 13.77 52.50 -44.17 2 0 17.44-999 ?-999 ?-999 ? O3 SO4 G 201 mVAL^G 57 11.29 50.11 -44.46 11.40 49.95 -43.48 9.34 50.98 -45.74 8.97 51.87 -44.96 10.09 49.74 -45.22 9.14 48.87 -44.35 3 0 15.72-999 ?-999 ?-999 ? O3 SO4 G 201 mGLN^G 58 9.10 51.03 -47.05 9.44 50.24 -47.56 6.94 51.83 -47.83 6.10 52.72 -47.80 8.41 52.15 -47.67 9.00 52.46 -49.06 2 0 18.55-999 ?-999 ?-999 ? O3 SO4 G 201 mLYS^G 59 6.63 50.56 -48.01 7.41 49.93 -48.02 5.00 48.76 -47.65 5.89 47.91 -47.72 5.23 50.17 -48.17 4.82 50.26 -49.65 2 0 17.17-999 ?-999 ?-999 ? O3 SO4 G 201 mLEU^G 60 3.81 48.52 -47.12 3.19 49.30 -47.13 2.01 46.87 -46.95 1.11 47.68 -46.75 3.45 47.21 -46.59 3.63 47.21 -45.07 3 0 14.53-999 ?-999 ?-999 ? O3 SO4 G 201 mGLN^G 61 1.78 45.68 -47.49 2.58 45.10 -47.65 0.03 43.89 -47.39 0.86 42.98 -47.35 0.41 45.30 -47.81 0.14 45.48 -49.31 2 0 14.77-999 ?-999 ?-999 ? O3 SO4 G 201 mTRP^G 62 -1.25 43.72 -47.07 -1.80 44.56 -47.12 -2.77 42.01 -47.76 -3.50 42.84 -48.31 -1.79 42.44 -46.69 -2.52 42.53 -45.36 3 0 13.97-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU^G 63 -2.78 40.72 -48.07 -2.12 40.17 -47.55 -3.56 38.65 -49.10 -2.47 38.10 -49.21 -3.66 40.16 -49.08 -3.32 40.72 -50.46 2 0 15.19-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU.G 64 -4.71 37.99 -48.97 -5.51 38.58 -48.88 -3.77 35.89 -48.03 -2.83 35.21 -48.46 -4.78 36.53 -48.99 -4.57 36.02 -50.42 2 0 15.13-999 ?-999 ?-999 ? O3 SO4 G 201 mGLY.G 65 -3.98 36.12 -46.74 -4.76 36.71 -46.54 -1.63 35.76 -45.90 -0.84 35.16 -45.19 -3.12 35.55 -45.73-999.99-999.99-999.99 1 0 12.38-999 ?-999 ?-999 ? O3 SO4 G 201 mARG^G 66 -1.22 36.61 -46.84 -1.95 37.04 -47.38 0.48 38.33 -46.94 -0.43 39.15 -47.07 0.20 36.85 -47.03 0.67 36.29 -48.37 2 0 9.97-999 ?-999 ?-999 ? O3 SO4 G 201 mTHR^G 67 1.74 38.66 -46.70 2.37 37.89 -46.61 3.37 40.27 -47.46 4.25 39.44 -47.47 2.16 40.05 -46.58 2.54 40.40 -45.14 2 0 9.62-999 ?-999 ?-999 ? O3 SO4 G 201 mILE^G 68 3.38 41.38 -48.19 2.57 41.96 -48.10 4.97 43.10 -48.69 4.16 44.02 -48.60 4.50 41.69 -49.05 4.11 41.59 -50.55 3 0 10.65-999 ?-999 ?-999 ? O3 SO4 G 201 mILE^G 69 6.27 43.27 -48.44 6.84 42.45 -48.52 7.74 45.11 -49.14 8.38 44.34 -49.85 6.79 44.58 -48.09 7.55 44.59 -46.74 3 0 11.78-999 ?-999 ?-999 ? O3 SO4 G 201 mTHR^G 70 7.84 46.42 -49.24 7.25 46.93 -48.61 9.68 47.87 -49.34 9.24 48.81 -48.68 8.74 47.03 -50.20 7.99 47.96 -51.18 2 0 14.77-999 ?-999 ?-999 ? O3 SO4 G 201 mTYR^G 71 10.96 47.53 -49.33 11.22 46.75 -49.91 13.04 48.87 -49.28 13.40 48.38 -50.36 11.88 48.27 -48.51 12.39 47.42 -47.35 3 0 15.44-999 ?-999 ?-999 ? O3 SO4 G 201 mLYS^G 72 13.60 49.94 -48.72 13.17 50.21 -47.86 15.98 50.28 -48.53 16.08 50.58 -47.35 14.73 50.65 -49.31 14.48 52.16 -49.21 2 0 18.60-999 ?-999 ?-999 ? O3 SO4 G 201 mLEU^G 73 16.92 49.63 -49.20 16.70 49.45 -50.15 19.07 50.46 -48.39 19.54 51.01 -49.38 18.17 49.23 -48.55 18.88 48.18 -49.40 3 0 18.56-999 ?-999 ?-999 ? O3 SO4 G 201 mTHR^G 74 19.31 50.90 -47.16 18.89 50.36 -46.43 21.61 51.81 -46.72 22.41 52.75 -46.72 20.12 52.08 -46.94 19.62 52.90 -45.75 2 0 21.50-999 ?-999 ?-999 ? O3 SO4 G 201 mSER^G 75 22.00 50.56 -46.55 21.26 49.88 -46.58 23.68 48.73 -46.24 22.81 47.94 -45.90 23.41 50.23 -46.34 23.90 50.92 -45.07 2 0 21.57-999 ?-999 ?-999 ? O2 SO4 G 201 mLEU^G 76 24.92 48.36 -46.57 25.51 49.12 -46.86 26.32 46.83 -45.34 27.10 47.74 -45.05 25.35 46.98 -46.51 26.03 46.58 -47.82 3 0 20.46-999 ?-999 ?-999 ? O2 SO4 G 201 mHIS.G 77 26.28 45.68 -44.66 25.61 45.02 -45.01 28.52 44.82 -43.94 29.37 45.52 -44.48 27.16 45.42 -43.52 26.46 44.47 -42.54 3 0 20.41-999 ?-999 ?-999 ? O2 SO4 G 201 mSER.G 78 28.72 43.53 -43.69 27.95 43.06 -43.26 30.07 42.53 -45.53 30.09 41.35 -45.89 29.98 42.90 -44.04 30.18 41.63 -43.21 2 0 21.51-999 ?-999 ?-999 ? O2 SO4 G 201 mVAL.G 79 30.10 43.54 -46.40 30.06 44.45 -45.99 31.61 42.81 -48.18 32.52 43.62 -48.37 30.20 43.27 -47.83 29.87 44.52 -48.66 3 0 22.53-999 ?-999 ?-999 ? O2 SO4 G 201 mASN.G 80 31.79 41.49 -48.29 30.96 40.95 -48.13 33.69 41.39 -49.93 32.98 41.85 -50.82 33.09 40.93 -48.60 33.02 39.40 -48.59 2 0 24.39-999 ?-999 ?-999 ? O2 SO4 G 201 mLEU.G 81 35.00 41.26 -50.03 35.43 40.88 -49.22 35.63 43.14 -51.52 34.90 43.83 -50.79 35.75 41.65 -51.22 35.31 40.79 -52.41 3 0 27.80-999 ?-999 ?-999 ? O2 SO4 G 201 mMETH 1 11.86 50.40 -30.61 12.15 49.82 -29.85 10.03 51.82 -31.51 9.27 51.26 -30.72 11.43 51.27 -31.75 11.47 50.49 -33.08 2 0 6.67-999 ?-999 ?-999 ? O1 SO4 F 201 mGLY.H 2 9.69 52.91 -32.20 10.39 53.26 -32.82 7.47 53.36 -33.22 7.33 54.29 -34.03 8.39 53.53 -32.03-999.99-999.99-999.99 1 0 5.11-999 ?-999 ?-999 ? O1 SO4 F 201 mMETH 3 6.85 52.18 -33.33 7.06 51.54 -32.59 4.49 51.87 -33.92 4.00 50.87 -33.39 5.93 51.87 -34.42 6.27 50.50 -35.04 2 0 8.62-999 ?-999 ?-999 ? O1 SO4 F 201 mPRO.H 4 3.79 53.01 -34.08 4.31 53.74 -34.52 1.38 52.69 -34.69 1.50 52.99 -35.87 2.39 53.17 -33.65 2.29 54.66 -33.40 3 0 9.55-999 ?-999 ?-999 ? O1 SO4 F 201 mVAL.H 5 0.38 51.94 -34.24 0.41 51.76 -33.25 -2.00 51.53 -34.41 -2.05 51.55 -33.18 -0.66 51.43 -35.12 -0.46 49.95 -35.49 3 0 11.78-999 ?-999 ?-999 ? O1 SO4 H 201 mGLU.H 6 -3.09 51.59 -35.18 -2.91 51.56 -36.16 -5.24 50.45 -34.95 -5.24 50.04 -36.10 -4.42 51.69 -34.58 -5.12 52.95 -35.07 2 0 8.75-999 ?-999 ?-999 ? O1 SO4 H 201 mPHE.H 7 -5.90 49.83 -33.97 -5.79 50.24 -33.07 -8.16 49.04 -34.41 -8.76 49.61 -33.50 -6.71 48.65 -34.25 -6.60 47.60 -33.14 3 0 9.70-999 ?-999 ?-999 ? O1 SO4 H 201 mASN.H 8 -8.73 48.74 -35.57 -8.14 48.27 -36.22 -10.99 47.86 -35.92 -10.61 46.86 -36.51 -10.12 49.09 -35.83 -10.22 49.92 -37.10 2 0 7.88-999 ?-999 ?-999 ? O1 SO4 H 201 mTHR.H 9 -12.18 47.94 -35.33 -12.38 48.81 -34.88 -14.27 47.06 -36.29 -15.03 46.15 -36.59 -13.09 46.81 -35.37 -13.61 46.49 -33.97 2 0 10.41-999 ?-999 ?-999 ? O1 SO4 H 201 mLEU.H 10 -14.38 48.30 -36.75 -13.67 48.93 -36.42 -14.98 49.61 -38.76 -14.04 50.37 -38.60 -15.46 48.71 -37.64 -16.55 49.45 -36.87 3 0 9.20-999 ?-999 ?-999 ? O1 SO4 H 201 mILE^H 11 -15.65 49.53 -39.91 -16.38 48.85 -39.92 -16.19 51.60 -40.97 -17.41 51.49 -41.13 -15.29 50.38 -41.04 -15.57 49.72 -42.38 3 0 8.37-999 ?-999 ?-999 ? O1 SO4 H 201 mVAL^H 12 -15.59 52.76 -40.70 -14.60 52.69 -40.56 -15.94 54.87 -41.84 -14.86 55.46 -41.87 -16.33 54.02 -40.63 -15.98 54.81 -39.33 3 0 6.30-999 ?-999 ?-999 ? O2 SO4 H 201 mTHR.H 13 -16.82 54.92 -42.83 -17.64 54.38 -42.68 -17.20 57.09 -43.85 -18.43 57.21 -43.83 -16.58 55.71 -44.04 -17.26 55.08 -45.27 2 0 7.58-999 ?-999 ?-999 ? O2 SO4 H 201 mLYS.H 14 -16.38 58.13 -43.73 -15.41 57.90 -43.77 -17.48 59.99 -44.88 -17.38 61.17 -45.20 -16.90 59.49 -43.56 -15.78 60.44 -43.10 2 0 -6.99-999 ?-999 ?-999 ? O2 SO4 H 201s mGLY.H 15 -18.08 59.08 -45.64 -18.12 58.16 -45.25 -17.48 59.66 -47.88 -17.67 60.17 -48.97 -18.63 59.44 -46.93-999.99-999.99-999.99 1 0 10.68-999 ?-999 ?-999 ? O2 SO4 H 201 mLYS.H 16 -16.28 59.26 -47.48 -16.28 58.83 -46.57 -14.63 58.14 -48.97 -13.51 58.08 -49.46 -15.09 59.42 -48.29 -13.95 59.98 -47.44 2 0 9.81-999 ?-999 ?-999 ? O4 SO4 H 201 mGLU.H 17 -15.49 57.13 -49.01 -16.38 57.30 -48.58 -15.27 55.97 -51.16 -16.07 56.76 -51.65 -15.11 55.87 -49.65 -15.94 54.68 -49.11 2 0 11.19-999 ?-999 ?-999 ? O4 SO4 H 201 mVAL^H 18 -14.50 55.18 -51.89 -13.90 54.58 -51.36 -14.74 53.80 -53.91 -14.03 52.87 -53.52 -14.55 55.20 -53.34 -13.24 55.78 -53.92 3 0 14.53-999 ?-999 ?-999 ? O4 SO4 H 201 mARG^H 19 -15.70 53.63 -54.81 -16.23 54.44 -55.05 -15.02 52.13 -56.63 -14.99 52.99 -57.51 -15.90 52.31 -55.39 -17.36 52.06 -55.74 2 0 17.58-999 ?-999 ?-999 ? O4 SO4 H 201 mILE.H 20 -14.29 51.03 -56.67 -14.40 50.42 -55.88 -14.03 49.68 -58.68 -13.57 49.41 -59.78 -13.41 50.74 -57.79 -12.03 50.25 -57.30 3 0 19.76-999 ?-999 ?-999 ? O4 SO4 H 201 mASP.H 21 -15.09 49.06 -58.17 -15.35 49.36 -57.25 -17.26 48.12 -58.54 -17.75 49.20 -58.19 -15.79 48.03 -58.91 -15.25 46.65 -58.57 2 0 22.34-999 ?-999 ?-999 ? O4 SO4 H 201 mGLU.H 22 -17.96 46.99 -58.57 -17.45 46.17 -58.82 -19.69 46.96 -56.76 -20.48 47.76 -56.26 -19.38 47.00 -58.25 -20.11 45.86 -58.97 2 0 23.37-999 ?-999 ?-999 ? O4 SO4 H 201 mASN.H 23 -19.07 46.04 -56.04 -18.44 45.45 -56.56 -18.09 46.15 -53.75 -18.17 46.12 -52.53 -19.33 45.92 -54.62 -19.93 44.54 -54.32 2 0 21.19-999 ?-999 ?-999 ? O4 SO4 H 201 mILE^H 24 -16.95 46.40 -54.39 -17.01 46.40 -55.39 -15.35 48.10 -53.61 -15.33 48.77 -54.64 -15.73 46.63 -53.64 -14.55 45.80 -54.21 3 0 18.81-999 ?-999 ?-999 ? O4 SO4 H 201 mPHE^H 25 -15.05 48.60 -52.42 -15.08 47.93 -51.68 -13.29 50.16 -51.70 -12.61 49.18 -51.38 -14.71 50.00 -52.25 -15.70 50.64 -51.28 3 0 15.53-999 ?-999 ?-999 ? O4 SO4 H 201 mTHR^H 26 -12.84 51.40 -51.62 -13.47 52.11 -51.95 -11.71 52.84 -50.11 -12.45 53.78 -50.40 -11.53 51.69 -51.07 -10.52 52.05 -52.16 2 0 13.13-999 ?-999 ?-999 ? O4 SO4 H 201 mLEU^H 27 -11.07 52.76 -48.95 -10.53 51.92 -48.83 -9.76 54.16 -47.48 -8.94 53.28 -47.20 -11.16 53.80 -47.94 -11.99 53.33 -46.76 3 0 9.35-999 ?-999 ?-999 ? O4 SO4 H 201 mGLU^H 28 -9.46 55.45 -47.40 -10.20 56.06 -47.67 -8.28 56.50 -45.57 -9.07 57.41 -45.35 -8.15 55.89 -46.96 -7.59 56.92 -47.93 2 0 7.99-999 ?-999 ?-999 ? O4 SO4 H 201 mLYS^H 29 -7.49 55.97 -44.63 -6.91 55.23 -44.96 -6.13 57.03 -42.88 -5.11 56.70 -43.47 -7.49 56.44 -43.25 -7.82 55.28 -42.31 2 0 -5.01-999 ?-999 ?-999 ? O4 SO4 H 201s mASP^H 30 -6.13 57.92 -41.89 -7.04 58.10 -41.50 -4.26 57.64 -40.40 -4.94 57.08 -39.54 -4.91 58.56 -41.43 -5.27 59.90 -40.79 2 0 5.94-999 ?-999 ?-999 ? O4 SO4 H 201 mGLY.H 31 -2.93 57.49 -40.48 -2.49 58.00 -41.22 -2.22 55.17 -39.99 -3.05 54.79 -40.82 -2.22 56.63 -39.55-999.99-999.99-999.99 1 0 8.49-999 ?-999 ?-999 ? O4 SO4 H 201 mTYR.H 32 -1.30 54.36 -39.46 -0.69 54.81 -38.81 -2.29 52.13 -39.07 -2.12 51.85 -37.89 -1.23 52.94 -39.83 0.17 52.39 -39.52 3 0 10.54-999 ?-999 ?-999 ? O1 SO4 H 201 mARG^H 33 -3.38 51.77 -39.75 -3.38 52.06 -40.70 -4.42 49.50 -39.36 -3.92 49.04 -40.38 -4.47 51.00 -39.10 -5.84 51.52 -39.57 2 0 -8.65-999 ?-999 ?-999 ? O1 SO4 H 201s mVAL^H 34 -4.94 48.74 -38.41 -5.29 49.25 -37.62 -6.46 46.91 -38.56 -7.23 47.24 -37.65 -4.98 47.28 -38.51 -4.32 46.58 -37.27 3 0 11.11-999 ?-999 ?-999 ? O1 SO4 H 201 mTYR.H 35 -6.86 46.24 -39.62 -6.14 46.04 -40.28 -8.32 44.32 -39.92 -7.43 43.71 -40.54 -8.25 45.84 -39.79 -8.84 46.47 -41.06 3 0 11.34-999 ?-999 ?-999 ? O1 SO4 H 201 mPRO.H 36 -9.34 43.70 -39.32 -9.98 44.29 -38.82 -9.51 41.95 -40.91 -10.13 42.70 -41.65 -9.48 42.24 -39.42 -10.82 41.98 -38.75 3 0 14.53-999 ?-999 ?-999 ? O2 SO4 E 201 mMETH 37 -8.84 40.90 -41.36 -8.36 40.36 -40.66 -9.70 39.38 -43.08 -9.82 38.48 -42.24 -8.82 40.59 -42.78 -7.39 40.33 -43.24 2 0 16.03-999 ?-999 ?-999 ? O2 SO4 E 201 mGLU.H 38 -10.32 39.35 -44.26 -10.16 40.16 -44.83 -12.34 37.99 -43.71 -13.19 37.14 -43.96 -11.16 38.23 -44.65 -10.32 36.97 -44.69 2 0 16.50-999 ?-999 ?-999 ? O2 SO4 E 201 mILE.H 39 -12.38 38.74 -42.61 -11.63 39.40 -42.54 -14.48 39.69 -41.76 -14.16 40.87 -41.90 -13.42 38.61 -41.59 -12.81 38.76 -40.19 3 0 14.31-999 ?-999 ?-999 ? O2 SO4 E 201 mPRO^H 40 -15.77 39.30 -41.74 -15.90 38.32 -41.61 -17.02 41.20 -40.72 -16.93 40.78 -39.58 -16.87 40.25 -41.90 -18.07 39.32 -42.05 3 0 16.30-999 ?-999 ?-999 ? O3 SO4 E 201 mMETH 41 -17.25 42.47 -41.01 -17.29 42.68 -41.99 -18.44 44.52 -40.35 -18.84 44.62 -41.52 -17.43 43.46 -39.95 -16.10 44.13 -39.63 2 0 14.93-999 ?-999 ?-999 ? O1 SO4 H 201 mASP^H 42 -18.85 45.33 -39.38 -18.43 45.15 -38.50 -19.26 47.63 -40.28 -18.14 48.03 -39.98 -19.84 46.39 -39.62 -20.48 46.80 -38.30 2 0 13.78-999 ?-999 ?-999 ? O1 SO4 H 201 mVAL^H 43 -20.05 48.23 -41.16 -20.93 47.78 -41.32 -20.65 50.53 -41.61 -21.85 50.27 -41.66 -19.61 49.45 -41.84 -19.42 49.24 -43.36 3 0 12.00-999 ?-999 ?-999 ? O2 SO4 H 201 mARG^H 44 -20.19 51.74 -41.33 -19.19 51.82 -41.31 -20.54 54.17 -41.57 -19.33 54.33 -41.73 -21.10 52.84 -41.08 -21.45 52.91 -39.60 2 0 10.64-999 ?-999 ?-999 ? O2 SO4 H 201 mLYS.H 45 -21.45 55.12 -41.81 -22.40 54.84 -41.63 -20.38 57.22 -41.20 -19.43 57.96 -41.46 -21.08 56.44 -42.30 -22.33 57.19 -42.77 2 0 9.71-999 ?-999 ?-999 ? O2 SO4 H 201 mTHR.H 46 -20.81 57.03 -39.96 -21.57 56.38 -39.88 -20.28 56.90 -37.57 -20.99 55.89 -37.54 -20.20 57.73 -38.84 -20.91 59.08 -38.59 2 0 7.77-999 ?-999 ?-999 ? O2 SO4 H 201 mLYS.H 47 -19.57 57.31 -36.52 -19.03 58.14 -36.68 -20.90 56.81 -34.50 -20.91 56.85 -33.27 -19.59 56.58 -35.26 -18.42 56.98 -34.37 2 0 -7.94-999 ?-999 ?-999 ? O2 SO4 H 201s mPHE.H 48 -21.99 56.99 -35.23 -21.84 56.98 -36.22 -24.26 56.11 -35.08 -23.96 55.34 -36.01 -23.30 57.20 -34.61 -23.89 58.58 -34.98 3 0 11.48-999 ?-999 ?-999 ? O2 SO4 H 201 mGLU.H 50 -27.12 54.48 -37.85 -27.90 54.99 -38.20 -25.31 52.80 -38.35 -24.51 53.23 -39.17 -25.97 53.74 -37.33 -26.37 52.93 -36.09 2 0 14.31-999 ?-999 ?-999 ? O2 SO4 H 201 mLYS^H 51 -25.65 51.51 -38.28 -26.32 51.30 -37.57 -25.55 50.71 -40.63 -26.74 50.69 -40.92 -25.08 50.52 -39.19 -25.42 49.12 -38.71 2 0 14.90-999 ?-999 ?-999 ? O2 SO4 H 201 mSER^H 52 -24.58 50.87 -41.52 -23.67 50.83 -41.13 -24.72 49.80 -43.74 -25.24 49.69 -44.85 -24.82 51.09 -42.93 -23.79 52.11 -43.43 2 0 15.09-999 ?-999 ?-999 ? O2 SO4 H 201 mGLY^H 53 -24.04 48.81 -43.17 -23.65 49.01 -42.27 -22.81 46.65 -43.29 -22.26 46.89 -42.21 -23.89 47.54 -43.87-999.99-999.99-999.99 1 0 16.73-999 ?-999 ?-999 ? O2 SO4 H 201 mTHR^H 54 -22.50 45.58 -44.03 -23.03 45.49 -44.87 -20.50 44.56 -44.73 -20.88 44.68 -45.90 -21.49 44.64 -43.61 -22.07 43.25 -43.36 2 0 17.09-999 ?-999 ?-999 ? O1 SO4 H 201 mALA^H 55 -19.24 44.36 -44.39 -19.06 44.28 -43.41 -17.04 43.42 -44.97 -16.95 43.06 -43.80 -18.21 44.27 -45.43 -17.74 45.67 -45.82 2 0 16.34-999 ?-999 ?-999 ? O1 SO4 H 201 mGLU^H 56 -16.15 43.12 -45.90 -16.35 43.50 -46.80 -13.78 42.87 -46.36 -13.80 42.97 -47.59 -14.99 42.31 -45.61 -15.25 40.88 -46.04 2 0 16.88-999 ?-999 ?-999 ? O1 SO4 H 201 mVAL^H 57 -12.74 43.24 -45.61 -12.87 43.11 -44.63 -10.81 42.72 -47.06 -10.57 41.60 -46.59 -11.52 43.79 -46.21 -10.57 44.33 -45.11 3 0 15.43-999 ?-999 ?-999 ? O1 SO4 H 201 mGLN^H 58 -10.48 43.06 -48.31 -10.74 43.99 -48.56 -8.33 42.45 -49.28 -7.50 41.58 -49.52 -9.82 42.12 -49.22 -10.39 42.21 -50.64 2 0 18.56-999 ?-999 ?-999 ? O1 SO4 H 201 mLYS^H 59 -8.01 43.72 -49.07 -8.78 44.33 -48.89 -6.41 45.32 -48.19 -7.31 46.15 -48.00 -6.62 44.14 -49.11 -6.23 44.52 -50.53 2 0 17.33-999 ?-999 ?-999 ? O4 SO4 H 201 mLEU^H 60 -5.21 45.40 -47.61 -4.59 44.65 -47.84 -3.44 46.92 -46.99 -2.58 46.07 -47.12 -4.87 46.51 -46.72 -5.03 46.06 -45.26 3 0 14.74-999 ?-999 ?-999 ? O4 SO4 H 201 mGLN^H 61 -3.17 48.21 -47.11 -3.95 48.82 -47.05 -1.42 49.83 -46.50 -2.27 50.62 -46.12 -1.79 48.62 -47.33 -1.51 48.90 -48.80 2 0 15.03-999 ?-999 ?-999 ? O4 SO4 H 201 mTRP^H 62 -0.13 49.93 -46.21 0.43 49.19 -46.58 1.41 51.77 -46.31 2.14 51.17 -47.08 0.43 51.02 -45.42 1.17 50.47 -44.18 3 0 14.31-999 ?-999 ?-999 ? O4 SO4 H 201 mGLU^H 63 1.40 53.10 -46.22 0.73 53.46 -45.58 2.26 55.38 -46.56 1.19 55.97 -46.50 2.33 53.92 -47.00 2.03 53.79 -48.49 2 0 15.42-999 ?-999 ?-999 ? O4 SO4 H 201 mGLU.H 64 3.43 55.94 -46.25 4.21 55.33 -46.34 2.56 57.70 -44.71 1.66 58.52 -44.91 3.55 57.33 -45.81 3.38 58.27 -47.01 2 0 15.41-999 ?-999 ?-999 ? O4 SO4 H 201 mGLY.H 65 2.71 57.07 -43.55 3.45 56.40 -43.53 0.34 57.16 -42.65 -0.44 57.40 -41.74 1.83 57.36 -42.43-999.99-999.99-999.99 1 0 12.73-999 ?-999 ?-999 ? O4 SO4 H 201 mARG^H 66 -0.07 56.71 -43.83 0.65 56.56 -44.50 -1.80 55.03 -44.41 -0.91 54.27 -44.81 -1.50 56.49 -44.04 -2.01 57.42 -45.15 2 0 10.20-999 ?-999 ?-999 ? O4 SO4 H 201 mTHR^H 67 -3.06 54.65 -44.26 -3.67 55.36 -43.91 -4.71 53.33 -45.48 -5.67 54.06 -45.21 -3.48 53.31 -44.58 -3.87 52.51 -43.35 2 0 9.88-999 ?-999 ?-999 ? O4 SO4 H 201 mILE^H 68 -4.69 52.54 -46.54 -3.85 52.00 -46.64 -6.32 51.05 -47.58 -5.56 50.16 -47.90 -5.82 52.48 -47.46 -5.41 53.04 -48.85 3 0 10.72-999 ?-999 ?-999 ? O4 SO4 H 201 mILE^H 69 -7.60 50.83 -47.30 -8.12 51.64 -47.03 -9.13 49.35 -48.54 -9.79 50.31 -48.92 -8.16 49.49 -47.39 -8.95 49.07 -46.14 3 0 11.83-999 ?-999 ?-999 ? O4 SO4 H 201 mTHR^H 70 -9.23 48.12 -49.05 -8.64 47.45 -48.61 -11.03 46.72 -49.59 -10.60 45.60 -49.32 -10.12 47.79 -50.14 -9.35 47.22 -51.32 2 0 14.72-999 ?-999 ?-999 ? O4 SO4 H 201 mTYR^H 71 -12.30 47.07 -49.40 -12.53 48.01 -49.64 -14.42 45.82 -49.82 -14.77 46.63 -50.68 -13.26 46.11 -48.87 -13.80 46.61 -47.55 3 0 15.37-999 ?-999 ?-999 ? O4 SO4 H 201 mLYS^H 72 -15.00 44.64 -49.64 -14.59 44.11 -48.90 -17.37 44.29 -49.58 -17.47 43.65 -48.54 -16.13 44.16 -50.43 -15.91 42.68 -50.79 2 0 18.48-999 ?-999 ?-999 ? O4 SO4 H 201 mLEU^H 73 -18.32 45.12 -50.01 -18.10 45.59 -50.86 -20.41 44.07 -49.50 -20.73 43.76 -50.65 -19.56 45.31 -49.26 -20.27 46.57 -49.76 3 0 18.36-999 ?-999 ?-999 ? O4 SO4 H 201 mTHR^H 74 -20.78 43.36 -48.44 -20.46 43.72 -47.56 -23.07 42.31 -48.30 -23.86 41.38 -48.49 -21.58 42.13 -48.60 -21.06 40.96 -47.70 2 0 21.07-999 ?-999 ?-999 ? O1 SO4 H 201 mSER^H 75 -23.45 43.48 -47.82 -22.72 44.15 -47.69 -25.08 45.15 -46.99 -24.17 45.78 -46.45 -24.85 43.74 -47.52 -25.37 42.72 -46.50 2 0 21.31-999 ?-999 ?-999 ? O2 SO4 H 201 mLEU^H 76 -26.31 45.64 -47.15 -26.93 45.01 -47.63 -27.70 46.78 -45.55 -28.52 45.86 -45.57 -26.71 46.96 -46.69 -27.37 47.75 -47.81 3 0 20.12-999 ?-999 ?-999 ? O2 SO4 H 201 mHIS.H 77 -27.62 47.66 -44.55 -26.92 48.36 -44.66 -29.86 48.26 -43.62 -30.73 47.73 -44.32 -28.51 47.58 -43.40 -27.83 48.17 -42.17 3 0 20.02-999 ?-999 ?-999 ? O2 SO4 H 201 mSER.H 78 -30.03 49.44 -43.03 -29.25 49.76 -42.49 -31.39 50.94 -44.47 -31.42 52.16 -44.47 -31.28 50.17 -43.16 -31.45 51.12 -41.98 2 0 21.11-999 ?-999 ?-999 ? O2 SO4 H 201 mVAL.H 79 -31.46 50.23 -45.59 -31.43 49.24 -45.48 -32.99 51.47 -47.07 -33.91 50.74 -47.45 -31.58 50.92 -46.87 -31.20 49.97 -48.05 3 0 22.25-999 ?-999 ?-999 ? O2 SO4 H 201 mASN.H 80 -33.16 52.76 -46.81 -32.33 53.23 -46.51 -34.98 53.44 -48.40 -34.21 53.27 -49.35 -34.45 53.43 -46.95 -34.35 54.86 -46.44 2 0 24.15-999 ?-999 ?-999 ? O2 SO4 H 201 mLEU.H 81 -36.28 53.66 -48.58 -36.80 53.82 -47.74 -37.77 54.88 -50.31 -37.73 55.26 -51.49 -36.88 53.67 -49.92 -37.68 52.37 -50.14 3 0 27.46-999 ?-999 ?-999 ? O2 SO4 H 201