REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-FEB-07 2OZZ COMPND HYPOTHETICAL PROTEIN YHFZ; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHIGELLA FLEXNERI 2A; SOURCE 3 ORGANISM_TAXID: 42897; SOURCE 4 STRAIN: 2457T, 301; SOURCE 5 GENE: YHFZ, SF3401, S_4361; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: MCSG19 AUTHOR Y.KIM,M.BOROVILOS,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 19 8 HET MSE A 48 8 HET MSE A 65 8 HET MSE A 124 8 HET MSE A 168 8 HET MSE A 199 8 HET MSE B 19 8 HET MSE B 48 8 HET MSE B 65 8 HET MSE B 124 8 HET MSE B 168 8 HET MSE B 199 8 HET SO4 A 229 5 HET SO4 B 229 5 HET SO4 A 230 5 HET SO4 A 231 5 SITE 1 AC1 9 MSE A 48 ARG A 49 GLY A 50 ALA A 51 SITE 1 AC2 7 ARG B 49 GLY B 50 ALA B 51 ARG B 54 SITE 1 AC3 5 ALA A 36 GLN A 37 HIS A 215 ARG A 218 SITE 1 AC4 6 LEU A 59 ASN A 80 ASN A 81 LYS A 209 >SER~A -2 -23.89 33.29 87.49 -25.22 35.21 86.74 -24.56 34.25 87.11 2 0 12.73 -999 ? O2 SO4 A 230 >ASN~A -1 -20.72 36.47 89.14 -19.13 37.89 88.96 -19.92 37.18 89.05 2 0 7.62 -999 ? O2 SO4 A 230 >ALA~A 0 -19.24 32.22 88.85 -19.63 31.35 90.00 -19.43 31.79 89.42 2 0 9.58 -999 ? O2 SO4 A 230 >MET?A 1 -20.62 30.36 85.79 -21.47 27.07 86.24 -21.05 28.72 86.01 2 0 15.55 -999 ? O2 SO4 A 230 >ASP~A 2 -20.15 34.72 83.71 -22.03 35.03 82.80 -21.09 34.87 83.26 2 0 14.67 -999 ? O2 SO4 A 230 >ASN~A 3 -15.66 33.12 86.39 -15.82 35.16 86.97 -15.74 34.14 86.68 2 0 10.01 -999 ? O2 SO4 A 230 >LYS~A 4 -16.16 29.06 84.50 -18.43 23.53 86.96 -17.29 26.29 85.73 2 0 17.43 -999 ? O2 SO4 A 230 >ALA~A 5 -17.17 29.58 80.84 -18.44 30.34 80.45 -17.80 29.96 80.65 2 0 17.77 -999 ? O2 SO4 A 230 >LEU~A 6 -13.59 32.99 81.05 -14.13 35.05 80.84 -13.86 34.02 80.94 3 0 16.34 -999 ? O1 SO4 A 230 >LEU~A 7 -11.87 28.42 83.03 -10.27 28.03 84.42 -11.07 28.22 83.73 3 0 17.32 -999 ? O2 SO4 A 230 >SER.A 8 -13.24 26.62 79.04 -14.97 26.01 77.42 -14.11 26.32 78.23 2 0 22.66 -999 ? O2 SO4 A 230 >HIS.A 9 -13.85 29.27 75.39 -15.86 28.68 75.21 -14.86 28.98 75.30 3 0 23.14 -999 ? O2 SO4 A 230 >VAL.A 10 -8.14 29.01 77.78 -8.42 30.89 78.93 -8.28 29.95 78.35 3 0 21.84 -999 ? O2 SO4 A 230 >ASP.A 11 -4.20 26.29 77.28 -4.78 26.04 75.24 -4.49 26.16 76.26 2 0 21.96 -999 ? O2 SO4 A 231 >ILE.A 12 -5.61 28.77 82.38 -5.33 30.09 82.66 -5.47 29.43 82.52 3 0 19.91 -999 ? O4 SO4 A 231 >ASN.A 13 -5.67 23.28 84.76 -3.53 23.45 85.09 -4.60 23.36 84.92 2 0 19.28 -999 ? O2 SO4 B 229 >ASN.A 14 -4.71 25.36 88.88 -5.40 23.36 89.18 -5.06 24.36 89.03 2 0 15.31 -999 ? O2 SO4 B 229 >VAL^A 15 -4.52 29.69 88.37 -5.51 31.55 87.70 -5.01 30.62 88.04 3 0 16.78 -999 ? O2 SO4 A 230 >VAL^A 16 -1.68 29.92 90.89 -0.62 28.17 91.67 -1.15 29.05 91.28 3 0 14.61 -999 ? O4 SO4 B 229 >CYH^A 17 -0.97 33.31 92.42 -1.73 36.01 93.08 -1.35 34.66 92.75 2 0 11.83 -999 ? O2 SO4 A 229 >ALA^A 18 2.23 34.08 94.39 3.68 33.97 93.84 2.95 34.03 94.11 2 0 9.18 -999 ? O3 SO4 A 229 >MET?A 19 1.88 36.55 97.27 -2.06 36.76 98.89 -0.09 36.65 98.08 2 0 9.57 -999 ? O3 SO4 A 229 >PRO^A 20 3.23 39.61 100.15 3.09 37.37 100.03 3.16 38.49 100.09 3 0 4.05 -999 ? O3 SO4 A 229 >LEU^A 21 3.67 34.78 104.82 4.70 32.84 104.89 4.18 33.81 104.85 3 0 6.71 -999 ? O3 SO4 A 229 >PRO^A 22 -1.26 34.16 105.01 -0.12 36.08 104.72 -0.69 35.12 104.87 3 0 9.31 -999 ? O3 SO4 A 229 >TYR^A 23 2.43 36.38 108.49 3.36 33.75 108.42 2.89 35.07 108.46 3 0 9.18 -999 ? O3 SO4 A 229 >THR^A 24 -1.53 41.26 108.25 -0.29 42.71 107.18 -0.91 41.98 107.71 2 0 9.16 -999 ? O4 SO4 A 229 >ARG^A 25 -8.12 40.98 109.71 -10.75 39.35 109.96 -9.43 40.17 109.83 2 0 13.42 -999 ? O3 SO4 A 230 >LEU^A 26 -3.72 45.23 105.02 -4.03 47.08 103.90 -3.87 46.15 104.46 3 0 12.44 -999 ? O4 SO4 A 229 >TYR^A 27 -0.27 40.97 103.40 2.22 42.05 102.76 0.98 41.51 103.08 3 0 6.19 -999 ? O4 SO4 A 229 >GLU^A 28 -5.36 37.58 106.38 -6.12 37.04 108.31 -5.74 37.31 107.35 2 0 15.00 -999 ? O4 SO4 A 229 >GLY^A 29 -8.36 41.25 102.79 -7.69 40.99 102.42 -8.02 41.12 102.60 1 0 9.91 -999 ? O3 SO4 A 230 >LEU^A 30 -4.96 42.12 99.51 -3.86 42.35 97.67 -4.41 42.24 98.59 3 0 11.68 -999 ? O2 SO4 A 229 >ALA^A 31 -5.97 37.85 99.42 -5.18 37.00 100.43 -5.58 37.42 99.92 2 0 12.33 -999 ? O3 SO4 A 230 >SER^A 32 -9.65 37.25 100.15 -11.63 37.02 101.57 -10.64 37.14 100.86 2 0 6.95 -999 ? O3 SO4 A 230 >GLY^A 33 -10.92 40.03 97.83 -10.38 39.42 97.65 -10.65 39.72 97.74 1 0 6.05 -999 ? O3 SO4 A 230 >LEU^A 34 -7.28 38.97 94.70 -6.11 38.77 92.77 -6.70 38.87 93.74 3 0 10.27 -999 ? O1 SO4 A 230 >LYS^A 35 -9.76 35.16 95.20 -10.16 29.64 98.57 -9.96 32.40 96.89 2 0 11.43 -999 ? O2 SO4 A 230 >ALA^A 36 -13.44 36.17 95.40 -14.03 37.17 96.38 -13.74 36.67 95.89 2 0 -3.57 -999 ? O2 SO4 A 230s >GLN^A 37 -12.04 40.03 92.38 -13.99 40.84 92.63 -13.02 40.44 92.50 2 0 -4.13 -999 ? O1 SO4 A 230s >PHE^A 38 -9.73 34.51 90.07 -7.93 35.99 88.52 -8.83 35.25 89.29 3 0 11.35 -999 ? O1 SO4 A 230 >ASP^A 39 -16.67 33.15 92.05 -17.20 32.80 93.99 -16.94 32.98 93.02 2 0 5.87 -999 ? O2 SO4 A 230 >GLY^A 40 -15.87 29.48 89.40 -15.10 29.70 89.61 -15.49 29.59 89.50 1 0 11.26 -999 ? O2 SO4 A 230 >ILE^A 41 -11.54 30.37 87.88 -11.13 31.11 86.75 -11.33 30.74 87.32 3 0 13.22 -999 ? O2 SO4 A 230 >PRO^A 42 -10.14 25.29 88.85 -10.16 27.19 89.99 -10.15 26.24 89.42 3 0 15.62 -999 ? O2 SO4 A 230 >PHE^A 43 -7.45 32.13 92.38 -5.84 34.37 92.77 -6.65 33.25 92.58 3 0 12.47 -999 ? O2 SO4 A 230 >TYR^A 44 -5.28 26.63 94.41 -7.11 24.62 93.85 -6.19 25.63 94.13 3 0 11.44 -999 ? O2 SO4 B 229 >TYR^A 45 -3.49 33.26 97.33 -5.14 35.38 96.58 -4.32 34.32 96.96 3 0 12.83 -999 ? O3 SO4 A 229 >ALA^A 46 1.33 30.18 96.93 2.21 29.93 95.73 1.77 30.06 96.33 2 0 11.21 -999 ? O3 SO4 A 229 >HIS^A 47 0.48 32.34 101.22 -1.58 32.73 101.11 -0.55 32.54 101.17 3 0 9.70 -999 ? O3 SO4 A 229 >MET?A 48 6.25 32.97 99.28 8.23 31.81 95.66 7.24 32.39 97.47 2 0 -8.67 -999 ? O3 SO4 A 229s >ARG^A 49 10.25 36.07 104.69 11.36 37.50 107.24 10.81 36.78 105.96 2 0 -7.08 -999 ? O1 SO4 A 229s >GLY^A 50 10.35 37.93 99.14 9.60 37.73 98.91 9.98 37.83 99.02 1 0 -3.07 -999 ? O1 SO4 A 229s >ALA^A 51 9.12 39.93 96.18 9.00 41.44 96.17 9.06 40.68 96.18 2 0 -4.08 -999 ? O2 SO4 A 229s >ASP^A 52 13.74 39.26 94.65 14.56 41.23 94.45 14.15 40.24 94.55 2 0 8.69 -999 ? O1 SO4 A 229 >ILE^A 53 12.19 34.36 95.37 12.30 33.63 95.18 12.24 34.00 95.27 3 0 8.88 -999 ? O1 SO4 A 229 >ARG^A 54 5.30 36.31 96.12 6.03 38.74 97.87 5.67 37.52 96.99 2 0 -2.64 -999 ? O2 SO4 A 229s >VAL^A 55 8.94 37.60 90.34 8.88 39.78 89.95 8.91 38.69 90.14 3 0 9.32 -999 ? O4 SO4 A 231 >GLU^A 56 14.22 34.54 89.57 15.78 33.95 90.89 15.00 34.24 90.23 2 0 10.40 -999 ? O3 SO4 A 231 >CYH^A 57 9.42 32.30 89.74 9.90 31.16 92.16 9.66 31.73 90.95 2 0 11.87 -999 ? O3 SO4 A 229 >LEU^A 58 6.17 35.43 88.00 4.55 36.49 86.98 5.36 35.96 87.49 3 0 9.52 -999 ? O4 SO4 A 231 >LEU^A 59 10.55 35.68 85.12 10.71 37.76 84.71 10.63 36.72 84.91 3 0 -4.50 -999 ? O4 SO4 A 231s >ASN^A 60 11.24 30.46 86.13 13.17 31.33 86.46 12.20 30.89 86.29 2 0 8.61 -999 ? O3 SO4 A 231 >GLY^A 61 6.83 29.99 84.43 7.11 29.96 85.20 6.97 29.98 84.82 1 0 10.88 -999 ? O4 SO4 A 231 >VAL^A 62 6.18 28.68 87.93 7.55 28.27 89.60 6.86 28.47 88.76 3 0 13.93 -999 ? O4 SO4 A 231 >TYR^A 63 4.07 31.35 91.04 5.31 30.23 93.28 4.69 30.79 92.16 3 0 12.02 -999 ? O3 SO4 A 229 >ASP^A 64 -0.89 32.13 86.35 -1.06 30.06 86.04 -0.97 31.09 86.19 2 0 16.48 -999 ? O4 SO4 A 231 >MET?A 65 0.63 35.79 88.52 -3.73 36.04 89.04 -1.55 35.92 88.78 2 0 15.18 -999 ? O1 SO4 A 230 >ALA^A 66 2.50 37.44 91.38 3.99 37.46 91.13 3.25 37.45 91.26 2 0 9.50 -999 ? O2 SO4 A 229 >VAL^A 67 1.49 40.08 93.94 -0.37 40.23 95.14 0.56 40.15 94.54 3 0 8.28 -999 ? O2 SO4 A 229 >VAL^A 68 4.00 42.82 94.78 5.52 42.39 93.19 4.76 42.60 93.99 3 0 6.48 -999 ? O2 SO4 A 229 >SER^A 69 3.96 46.55 95.52 6.09 47.55 96.26 5.02 47.05 95.89 2 0 7.95 -999 ? O2 SO4 A 229 >ARG^A 70 2.37 50.83 90.43 1.13 53.29 89.13 1.75 52.06 89.78 2 0 17.64 -999 ? O2 SO4 A 229 >LEU^A 71 7.38 51.02 95.09 9.10 52.28 95.55 8.24 51.65 95.32 3 0 12.09 -999 ? O2 SO4 A 229 >ALA^A 72 8.78 47.14 93.27 8.62 45.88 94.13 8.70 46.51 93.70 2 0 7.90 -999 ? O2 SO4 A 229 >ALA^A 73 6.77 46.41 90.13 5.23 46.35 90.03 6.00 46.38 90.08 2 0 11.43 -999 ? O2 SO4 A 229 >GLU^A 74 6.06 51.55 88.92 5.14 51.51 86.98 5.60 51.53 87.95 2 0 15.20 -999 ? O4 SO4 A 231 >SER^A 75 11.46 48.60 88.99 12.35 49.70 90.90 11.90 49.15 89.94 2 0 13.79 -999 ? O2 SO4 A 229 >TYR^A 76 10.27 43.52 89.91 10.78 42.74 92.53 10.53 43.13 91.22 3 0 9.48 -999 ? O2 SO4 A 229 >LEU^A 77 8.33 47.15 84.42 6.26 46.59 84.51 7.29 46.87 84.47 3 0 9.54 -999 ? O4 SO4 A 231 >SER^A 78 12.91 48.15 83.79 13.99 48.67 85.93 13.45 48.41 84.86 2 0 10.12 -999 ? O1 SO4 A 231 >GLN^A 79 15.73 45.86 86.66 17.53 46.81 85.86 16.63 46.33 86.26 2 0 9.42 -999 ? O1 SO4 A 231 >ASN^A 80 11.97 41.28 84.18 13.37 41.01 85.80 12.67 41.14 84.99 2 0 -4.91 -999 ? O3 SO4 A 231s >ASN^A 81 9.88 40.99 79.16 11.43 41.68 77.91 10.66 41.33 78.54 2 0 -3.51 -999 ? O1 SO4 A 231s >LEU^A 82 7.05 42.20 84.06 7.93 40.90 85.56 7.49 41.55 84.81 3 0 6.12 -999 ? O4 SO4 A 231 >CYH^A 83 3.04 43.26 82.65 0.35 43.27 81.65 1.69 43.26 82.15 2 0 12.26 -999 ? O4 SO4 A 231 >ILE^A 84 1.58 46.60 86.00 2.05 47.44 87.03 1.81 47.02 86.52 3 0 13.82 -999 ? O4 SO4 A 231 >ALA^A 85 -1.97 43.52 84.99 -2.08 42.01 84.86 -2.03 42.77 84.92 2 0 14.69 -999 ? O4 SO4 A 231 >LEU^A 86 -4.54 43.77 88.65 -6.63 43.88 89.47 -5.58 43.82 89.06 3 0 13.39 -999 ? O1 SO4 A 230 >GLU^A 87 -1.36 49.08 88.76 -0.85 50.53 87.31 -1.10 49.80 88.03 2 0 17.80 -999 ? O2 SO4 A 229 >LEU^A 88 -5.21 47.35 94.25 -6.28 45.51 93.76 -5.75 46.43 94.00 3 0 12.60 -999 ? O1 SO4 A 230 >GLY^A 89 -4.32 51.99 94.40 -3.98 51.29 94.76 -4.15 51.64 94.58 1 0 17.01 -999 ? O1 SO4 A 230 >PRO^A 90 -3.51 55.24 96.75 -2.99 53.09 96.93 -3.25 54.16 96.84 3 0 17.42 -999 ? O2 SO4 A 229 >HIS^A 91 -3.47 53.98 101.75 -2.43 55.80 101.90 -2.95 54.89 101.82 3 0 17.38 -999 ? O4 SO4 A 229 >THR^A 92 -4.07 48.15 99.54 -4.65 48.76 97.55 -4.36 48.45 98.54 2 0 14.55 -999 ? O2 SO4 A 229 >TYR^A 93 1.20 45.36 98.99 3.01 43.25 98.50 2.10 44.30 98.75 3 0 6.38 -999 ? O2 SO4 A 229 >VAL^A 94 1.00 47.67 103.47 3.12 47.12 102.81 2.06 47.39 103.14 3 0 8.44 -999 ? O4 SO4 A 229 >GLY^A 95 0.86 50.72 105.80 1.49 50.48 105.32 1.18 50.60 105.56 1 0 12.39 -999 ? O4 SO4 A 229 >GLU^A 96 1.22 55.68 105.58 1.14 56.60 103.71 1.18 56.14 104.65 2 0 17.08 -999 ? O4 SO4 A 229 >HIS^A 97 7.24 52.04 104.47 6.71 50.18 103.67 6.97 51.11 104.07 3 0 10.66 -999 ? O4 SO4 A 229 >GLN^A 98 6.60 56.88 109.41 5.83 57.80 111.13 6.22 57.34 110.27 2 0 19.44 -999 ? O4 SO4 A 229 >LEU^A 99 13.01 58.37 108.40 15.19 58.40 108.25 14.10 58.39 108.32 3 0 20.10 -999 ? O4 SO4 A 229 >ILE^A 100 12.71 54.41 113.00 11.96 53.95 112.96 12.33 54.18 112.98 3 0 18.19 -999 ? O4 SO4 A 229 >CYH^A 101 16.31 57.21 114.20 15.99 59.89 113.39 16.15 58.55 113.79 2 0 24.07 -999 ? O4 SO4 A 229 >ARG^A 102 20.87 56.76 118.88 22.55 56.51 116.31 21.71 56.63 117.60 2 0 26.30 -999 ? O1 SO4 A 229 >LYS^A 103 15.68 61.42 119.02 17.27 63.89 123.18 16.48 62.66 121.10 2 0 33.05 -999 ? O4 SO4 A 229 >GLY^A 104 16.55 64.58 117.04 16.86 63.88 116.91 16.70 64.23 116.97 1 0 29.81 -999 ? O4 SO4 A 229 >GLU^A 105 20.63 62.21 117.15 22.45 61.29 117.66 21.54 61.75 117.41 2 0 30.13 -999 ? O4 SO4 A 229 >SER^A 106 17.60 62.70 111.68 15.95 64.47 111.44 16.78 63.58 111.56 2 0 27.12 -999 ? O4 SO4 A 229 >GLY^A 107 20.00 65.36 110.38 20.24 64.69 110.80 20.12 65.03 110.59 1 0 29.13 -999 ? O4 SO4 A 229 >ASN^A 108 23.42 63.46 112.90 25.40 64.20 113.21 24.41 63.83 113.06 2 0 31.71 -999 ? O1 SO4 A 229 >VAL^A 109 22.52 59.94 109.62 20.60 58.90 109.34 21.56 59.42 109.48 3 0 24.67 -999 ? O1 SO4 A 229 >LYS^A 110 25.55 58.06 108.35 29.49 58.97 105.77 27.52 58.51 107.06 2 0 28.35 -999 ? O1 SO4 A 229 >ARG^A 111 27.79 53.22 110.53 27.99 50.20 111.12 27.89 51.71 110.83 2 0 23.82 -999 ? O1 SO4 A 229 >VAL^A 112 21.31 52.81 107.66 21.00 53.95 105.83 21.16 53.38 106.74 3 0 19.00 -999 ? O1 SO4 A 229 >GLY^A 113 19.92 49.38 108.48 19.63 49.93 107.90 19.77 49.65 108.19 1 0 16.24 -999 ? O1 SO4 A 229 >LEU^A 114 19.38 47.94 104.29 18.35 48.15 102.33 18.86 48.05 103.31 3 0 12.96 -999 ? O1 SO4 A 229 >ASP^A 115 15.77 43.56 105.82 15.72 41.47 106.14 15.75 42.52 105.98 2 0 8.58 -999 ? O1 SO4 A 229 >SER^A 116 18.28 42.17 102.02 20.63 41.74 101.81 19.45 41.96 101.91 2 0 11.78 -999 ? O1 SO4 A 229 >ARG^A 117 15.20 37.23 104.25 15.70 38.54 107.02 15.45 37.89 105.64 2 0 9.09 -999 ? O1 SO4 A 229 >SER^A 118 12.94 43.53 101.47 11.74 45.37 102.38 12.34 44.45 101.93 2 0 6.22 -999 ? O1 SO4 A 229 >ALA^A 119 12.71 44.68 97.88 11.85 44.01 96.83 12.28 44.35 97.36 2 0 6.49 -999 ? O1 SO4 A 229 >ASP^A 120 9.29 47.78 99.49 7.80 47.36 98.01 8.54 47.57 98.75 2 0 7.17 -999 ? O2 SO4 A 229 >GLN^A 121 13.91 48.83 104.21 14.64 47.67 105.81 14.27 48.25 105.01 2 0 10.69 -999 ? O1 SO4 A 229 >LYS^A 122 16.00 48.82 99.35 17.27 43.58 96.56 16.63 46.20 97.96 2 0 10.06 -999 ? O1 SO4 A 229 >ILE^A 123 12.94 50.61 96.04 12.24 50.29 94.88 12.59 50.45 95.46 3 0 12.18 -999 ? O2 SO4 A 229 >MET?A 124 12.94 53.35 99.45 9.20 52.55 101.37 11.07 52.95 100.41 2 0 12.11 -999 ? O4 SO4 A 229 >THR^A 125 16.35 53.57 101.15 17.42 52.35 102.62 16.89 52.96 101.89 2 0 15.07 -999 ? O1 SO4 A 229 >ASP^A 126 18.12 53.54 96.53 19.31 51.77 96.80 18.71 52.66 96.66 2 0 16.24 -999 ? O1 SO4 A 229 >VAL^A 127 15.25 56.97 96.94 13.20 56.93 95.98 14.23 56.95 96.46 3 0 18.29 -999 ? O2 SO4 A 229 >PHE^A 128 14.74 59.11 102.82 14.74 60.87 104.99 14.74 59.99 103.90 3 0 20.91 -999 ? O4 SO4 A 229 >PHE^A 129 19.36 57.64 103.06 18.23 57.40 105.63 18.80 57.52 104.34 3 0 20.39 -999 ? O1 SO4 A 229 >GLY^A 130 19.82 60.13 97.31 20.30 59.68 97.73 20.06 59.90 97.52 1 0 23.19 -999 ? O1 SO4 A 229 >ASP^A 131 23.62 62.30 95.31 25.14 61.71 93.92 24.38 62.00 94.61 2 0 27.86 -999 ? O1 SO4 A 231 >SER^A 132 24.34 61.20 100.14 23.88 61.78 102.50 24.11 61.49 101.32 2 0 26.46 -999 ? O1 SO4 A 229 >ASP^A 133 28.68 60.10 102.11 30.08 60.54 100.57 29.38 60.32 101.34 2 0 29.47 -999 ? O1 SO4 A 229 >VAL^A 134 25.35 56.94 103.79 23.35 57.52 104.57 24.35 57.23 104.18 3 0 23.32 -999 ? O1 SO4 A 229 >GLU^A 135 28.90 53.95 105.73 29.85 54.07 107.68 29.38 54.01 106.71 2 0 26.04 -999 ? O1 SO4 A 229 >ARG^A 136 23.23 51.88 101.29 21.27 53.39 99.53 22.25 52.64 100.41 2 0 18.26 -999 ? O1 SO4 A 229 >VAL^A 137 24.27 47.72 106.85 25.19 48.18 108.78 24.73 47.95 107.81 3 0 18.90 -999 ? O1 SO4 A 229 >ASP^A 138 23.15 43.17 105.53 21.70 41.96 104.55 22.43 42.57 105.04 2 0 13.32 -999 ? O1 SO4 A 229 >LEU^A 139 20.36 45.27 110.12 22.13 45.82 111.25 21.25 45.55 110.68 3 0 16.57 -999 ? O1 SO4 A 229 >SER^A 140 16.67 42.99 109.88 16.46 41.74 111.93 16.56 42.36 110.90 2 0 13.33 -999 ? O1 SO4 A 229 >TYR^A 141 12.91 44.78 109.54 12.66 42.85 107.55 12.79 43.82 108.54 3 0 9.25 -999 ? O4 SO4 A 229 >HIS^A 142 13.21 42.55 113.57 11.63 42.05 112.27 12.42 42.30 112.92 3 0 12.26 -999 ? O4 SO4 A 229 >GLU^A 143 19.40 41.86 113.53 20.16 40.92 111.75 19.78 41.39 112.64 2 0 15.50 -999 ? O1 SO4 A 229 >SER^A 144 18.44 47.73 113.02 18.01 47.36 110.65 18.22 47.55 111.84 2 0 15.12 -999 ? O1 SO4 A 229 >LEU^A 145 14.77 48.33 116.14 13.12 49.54 116.75 13.95 48.93 116.45 3 0 18.00 -999 ? O4 SO4 A 229 >GLN^A 146 17.30 44.83 118.79 17.81 42.95 119.71 17.56 43.89 119.25 2 0 20.83 -999 ? O4 SO4 A 229 >ARG^A 147 24.36 47.03 115.74 26.68 46.87 113.69 25.52 46.95 114.72 2 0 22.82 -999 ? O1 SO4 A 229 >ILE^A 148 18.60 52.48 115.78 17.87 53.07 114.81 18.23 52.78 115.29 3 0 21.17 -999 ? O4 SO4 A 229 >VAL^A 149 19.22 51.76 120.22 17.70 50.96 121.61 18.46 51.36 120.91 3 0 24.53 -999 ? O4 SO4 A 229 >LYS^A 150 22.85 50.51 120.58 24.66 47.59 122.80 23.76 49.05 121.69 2 0 27.89 -999 ? O1 SO4 A 229 >GLY^A 151 24.27 53.62 118.76 24.35 52.94 118.32 24.31 53.28 118.54 1 0 27.10 -999 ? O1 SO4 A 229 >ASP^A 152 26.30 50.40 115.87 28.14 49.86 116.76 27.22 50.13 116.32 2 0 26.69 -999 ? O1 SO4 A 229 >VAL^A 153 23.41 52.24 113.11 22.73 50.56 111.90 23.07 51.40 112.50 3 0 21.47 -999 ? O1 SO4 A 229 >ASP^A 154 22.41 56.72 112.09 24.50 56.74 112.55 23.46 56.73 112.32 2 0 25.59 -999 ? O1 SO4 A 229 >ALA^A 155 18.39 54.84 110.94 18.26 56.09 110.04 18.33 55.47 110.49 2 0 20.68 -999 ? O1 SO4 A 229 >VAL^A 156 16.02 52.40 109.24 15.10 50.60 110.23 15.56 51.50 109.73 3 0 15.81 -999 ? O4 SO4 A 229 >ILE^A 157 13.08 53.40 105.43 12.79 54.23 104.32 12.93 53.81 104.88 3 0 14.71 -999 ? O4 SO4 A 229 >TRP^A 158 9.95 48.50 111.08 9.92 46.07 107.98 9.93 47.28 109.53 3 0 10.42 -999 ? O4 SO4 A 229 >ASN^A 159 5.71 49.12 108.69 6.11 47.57 110.12 5.91 48.35 109.40 2 0 10.67 -999 ? O4 SO4 A 229 >VAL^A 160 5.16 53.26 111.29 3.28 54.42 110.98 4.22 53.84 111.13 3 0 16.26 -999 ? O4 SO4 A 229 >ALA^A 162 4.13 54.13 117.06 3.63 52.86 117.73 3.88 53.49 117.39 2 0 20.16 -999 ? O4 SO4 A 229 >GLU^A 163 3.56 59.76 119.79 1.89 60.37 121.02 2.72 60.07 120.41 2 0 27.84 -999 ? O4 SO4 A 229 >ASN^A 164 3.60 55.42 123.05 4.01 54.98 125.08 3.81 55.20 124.06 2 0 27.30 -999 ? O4 SO4 A 229 >GLU^A 165 6.08 50.50 121.81 4.00 50.92 121.97 5.04 50.71 121.89 2 0 22.62 -999 ? O4 SO4 A 229 >LEU^A 166 9.28 55.61 118.70 9.30 54.35 116.87 9.29 54.98 117.79 3 0 21.41 -999 ? O4 SO4 A 229 >THR^A 167 9.75 57.69 122.67 8.62 59.43 123.33 9.18 58.56 123.00 2 0 28.43 -999 ? O4 SO4 A 229 >MET?A 168 10.42 55.04 125.35 7.36 52.49 126.71 8.89 53.77 126.03 2 0 27.36 -999 ? O4 SO4 A 229 >LEU^A 169 13.34 52.81 122.27 12.87 50.72 122.34 13.10 51.77 122.30 3 0 23.90 -999 ? O4 SO4 A 229 >GLY^A 170 14.62 57.37 122.72 14.28 56.86 122.15 14.45 57.11 122.44 1 0 27.66 -999 ? O4 SO4 A 229 >LEU^A 171 13.44 55.67 118.44 14.82 53.97 118.46 14.13 54.82 118.45 3 0 22.82 -999 ? O4 SO4 A 229 >GLU^A 172 13.47 60.86 115.95 13.70 62.79 115.15 13.58 61.83 115.55 2 0 26.58 -999 ? O4 SO4 A 229 >ALA^A 173 9.73 58.38 113.50 8.57 57.40 113.60 9.15 57.89 113.55 2 0 20.41 -999 ? O4 SO4 A 229 >THR^A 174 9.67 60.80 110.54 11.14 62.31 110.21 10.41 61.56 110.37 2 0 23.51 -999 ? O4 SO4 A 229 >PRO^A 175 5.53 61.54 109.32 7.38 60.65 108.40 6.45 61.10 108.86 3 0 21.56 -999 ? O4 SO4 A 229 >LEU^A 176 8.86 58.87 103.69 10.05 57.22 104.39 9.46 58.04 104.04 3 0 17.67 -999 ? O4 SO4 A 229 >THR^A 177 9.52 63.23 102.09 11.74 63.56 101.98 10.63 63.40 102.03 2 0 23.39 -999 ? O4 SO4 A 229 >ASP^A 178 7.84 65.02 98.85 7.73 66.72 100.09 7.79 65.87 99.47 2 0 26.16 -999 ? O4 SO4 A 229 >ASP^A 179 9.62 60.80 96.72 10.25 60.11 94.85 9.94 60.46 95.78 2 0 20.51 -999 ? O2 SO4 A 229 >PRO^A 180 6.31 60.62 93.02 5.95 60.09 95.16 6.13 60.35 94.09 3 0 20.71 -999 ? O2 SO4 A 229 >ARG^A 181 10.24 57.36 93.50 12.83 58.20 92.12 11.53 57.78 92.81 2 0 20.14 -999 ? O2 SO4 A 229 >PHE^A 182 8.69 57.42 100.07 11.38 58.23 99.98 10.03 57.83 100.02 3 0 17.55 -999 ? O4 SO4 A 229 >LEU^A 183 2.06 56.81 98.16 0.35 57.54 99.42 1.20 57.17 98.79 3 0 17.78 -999 ? O2 SO4 A 229 >GLN^A 184 4.04 54.49 93.49 5.30 54.66 91.80 4.67 54.57 92.65 2 0 16.35 -999 ? O2 SO4 A 229 >ALA^A 185 5.07 51.01 98.29 6.11 51.39 99.32 5.59 51.20 98.81 2 0 11.02 -999 ? O2 SO4 A 229 >THR^A 186 1.54 50.72 99.84 1.17 52.62 100.74 1.36 51.67 100.29 2 0 13.38 -999 ? O4 SO4 A 229 >GLU^A 187 -0.92 50.23 94.11 -1.07 51.49 92.41 -1.00 50.86 93.26 2 0 15.53 -999 ? O2 SO4 A 229 >ALA^A 188 -0.83 46.17 95.60 -1.93 45.33 96.24 -1.38 45.75 95.92 2 0 10.81 -999 ? O2 SO4 A 229 >VAL^A 189 -0.38 45.18 91.98 1.30 46.43 91.28 0.46 45.81 91.63 3 0 11.70 -999 ? O2 SO4 A 229 >VAL^A 190 -0.55 41.85 90.11 -2.24 40.36 90.24 -1.39 41.10 90.18 3 0 12.71 -999 ? O2 SO4 A 229 >LEU^A 191 3.69 41.01 87.96 5.14 42.64 88.25 4.42 41.83 88.10 3 0 10.45 -999 ? O4 SO4 A 231 >THR^A 192 2.05 38.46 84.82 0.12 38.86 83.89 1.09 38.66 84.36 2 0 12.04 -999 ? O4 SO4 A 231 >ARG^A 193 5.91 33.86 82.10 3.69 32.12 83.32 4.80 32.99 82.71 2 0 10.95 -999 ? O4 SO4 A 231 >VAL^A 194 4.42 40.15 79.34 5.75 41.41 78.07 5.08 40.78 78.71 3 0 7.46 -999 ? O4 SO4 A 231 >ASP^A 195 4.21 36.83 75.89 5.47 37.96 74.68 4.84 37.40 75.28 2 0 8.92 -999 ? O2 SO4 A 231 >ASP^A 196 1.09 35.34 80.24 -0.14 33.75 80.95 0.47 34.54 80.60 2 0 13.16 -999 ? O4 SO4 A 231 >TYR^A 197 -1.41 38.26 74.93 0.62 39.74 73.63 -0.40 39.00 74.28 3 0 14.15 -999 ? O4 SO4 A 231 >PRO^A 198 -3.45 32.96 77.02 -4.10 34.88 78.03 -3.78 33.92 77.52 3 0 16.92 -999 ? O4 SO4 A 231 >MET?A 199 -3.83 35.35 82.03 -3.94 33.96 85.10 -3.88 34.65 83.56 2 0 17.06 -999 ? O4 SO4 A 231 >GLN^A 200 -1.71 40.05 80.72 -0.56 40.48 79.00 -1.13 40.26 79.86 2 0 12.72 -999 ? O4 SO4 A 231 >GLN^A 201 -6.87 39.16 77.15 -7.39 41.24 77.09 -7.13 40.20 77.12 2 0 19.84 -999 ? O4 SO4 A 231 >LEU^A 202 -8.18 35.17 82.59 -9.27 33.39 83.37 -8.72 34.28 82.98 3 0 16.21 -999 ? O1 SO4 A 230 >LEU^A 203 -6.43 39.43 85.36 -5.30 39.31 87.22 -5.86 39.37 86.29 3 0 14.38 -999 ? O1 SO4 A 230 >ARG^A 204 -6.84 43.91 80.86 -3.85 44.77 81.39 -5.35 44.34 81.13 2 0 16.71 -999 ? O4 SO4 A 231 >ALA^A 205 -12.55 39.72 82.54 -12.60 38.42 81.81 -12.58 39.07 82.17 2 0 14.64 -999 ? O1 SO4 A 230 >VAL^A 206 -13.08 38.44 86.06 -11.73 36.69 86.31 -12.40 37.57 86.18 3 0 10.83 -999 ? O1 SO4 A 230 >VAL^A 207 -11.90 41.28 88.33 -9.95 41.57 89.34 -10.92 41.43 88.83 3 0 9.05 -999 ? O1 SO4 A 230 >ASP^A 208 -15.69 43.98 89.75 -16.79 45.74 90.29 -16.24 44.86 90.02 2 0 7.66 -999 ? O1 SO4 A 230 >LYS^A 209 -11.65 46.61 90.96 -7.59 51.79 90.86 -9.62 49.20 90.91 2 0 -15.38 -999 ? O1 SO4 A 230s >HIS^A 210 -16.02 49.92 93.97 -17.27 50.59 95.51 -16.65 50.25 94.74 3 0 9.95 -999 ? O1 SO4 A 230 >ALA^A 211 -15.73 45.10 94.41 -16.41 44.09 93.44 -16.07 44.60 93.93 2 0 4.40 -999 ? O1 SO4 A 230 >LEU^A 212 -11.13 43.43 94.20 -9.04 42.92 94.57 -10.09 43.17 94.39 3 0 7.27 -999 ? O1 SO4 A 230 >LEU^A 213 -11.38 48.22 96.57 -9.51 48.67 95.34 -10.44 48.45 95.95 3 0 10.20 -999 ? O1 SO4 A 230 >ALA^A 214 -14.84 46.79 99.08 -16.31 46.97 98.48 -15.58 46.88 98.78 2 0 7.16 -999 ? O1 SO4 A 230 >HIS^A 215 -13.92 40.67 99.66 -13.69 38.69 100.32 -13.80 39.68 99.99 3 0 -3.69 -999 ? O3 SO4 A 230s >GLN^A 216 -8.40 44.89 101.35 -6.72 45.73 100.34 -7.56 45.31 100.84 2 0 12.04 -999 ? O3 SO4 A 230 >GLN^A 217 -11.47 49.00 102.46 -9.62 49.16 103.59 -10.55 49.08 103.03 2 0 13.11 -999 ? O3 SO4 A 230 >ARG^A 218 -18.37 44.02 103.00 -17.96 43.09 100.10 -18.17 43.55 101.55 2 0 -3.99 -999 ? O3 SO4 A 230s >VAL^A 219 -12.24 42.08 105.88 -11.17 40.38 104.96 -11.71 41.23 105.42 3 0 9.14 -999 ? O3 SO4 A 230 >VAL^A 220 -10.10 44.88 107.43 -8.56 46.33 106.67 -9.33 45.60 107.05 3 0 13.13 -999 ? O3 SO4 A 230 >SER^A 221 -12.98 46.27 109.45 -14.99 46.40 108.06 -13.99 46.34 108.75 2 0 12.14 -999 ? O3 SO4 A 230 >GLY^A 222 -13.80 42.81 110.86 -14.29 43.18 110.33 -14.05 42.99 110.59 1 0 13.51 -999 ? O3 SO4 A 230 >GLU^A 223 -17.87 45.35 109.10 -19.33 45.72 110.62 -18.60 45.53 109.86 2 0 14.08 -999 ? O3 SO4 A 230 >GLN^A 224 -16.13 39.14 104.70 -16.99 39.51 102.78 -16.56 39.33 103.74 2 0 4.72 -999 ? O3 SO4 A 230 >GLU^A 225 -14.25 35.84 110.00 -12.75 37.08 110.88 -13.50 36.46 110.44 2 0 13.76 -999 ? O3 SO4 A 230 >PRO^A 226 -9.66 36.96 106.74 -11.52 36.37 105.60 -10.59 36.67 106.17 3 0 10.76 -999 ? O3 SO4 A 230 >SER^A 227 -11.19 33.23 102.79 -12.58 31.68 101.59 -11.89 32.46 102.19 2 0 9.64 -999 ? O2 SO4 A 230 >TYR^A 228 -6.50 33.95 102.32 -5.45 34.14 104.92 -5.97 34.04 103.62 3 0 12.29 -999 ? O4 SO4 B 229 >ILE^B 12 21.41 22.74 91.20 21.85 22.26 91.85 21.63 22.50 91.52 3 0 20.22 -999 ? O3 SO4 A 231 >ASN^B 13 17.39 25.10 87.74 16.85 26.71 86.40 17.12 25.90 87.07 2 0 12.96 -999 ? O3 SO4 A 231 >ASN^B 14 16.26 28.09 91.11 15.87 29.49 92.68 16.07 28.79 91.90 2 0 14.30 -999 ? O3 SO4 A 231 >VAL^B 15 15.07 24.75 94.45 15.81 22.84 95.36 15.44 23.79 94.91 3 0 17.99 -999 ? O3 SO4 A 229 >VAL^B 16 11.43 25.59 95.34 10.33 27.32 94.48 10.88 26.46 94.91 3 0 14.04 -999 ? O3 SO4 A 229 >CYH^B 17 9.71 23.41 97.97 9.87 21.46 99.96 9.79 22.44 98.96 2 0 12.15 -999 ? O1 SO4 B 229 >ALA^B 18 5.95 23.37 98.61 4.96 22.83 97.55 5.45 23.10 98.08 2 0 9.68 -999 ? O4 SO4 B 229 >MET?B 19 4.74 22.92 102.18 7.74 23.94 104.98 6.24 23.43 103.58 2 0 9.86 -999 ? O4 SO4 B 229 >PRO^B 20 2.69 21.95 105.80 2.34 23.42 104.11 2.52 22.69 104.96 3 0 4.55 -999 ? O4 SO4 B 229 >LEU^B 21 0.06 27.93 106.11 -0.53 29.65 104.92 -0.23 28.79 105.51 3 0 6.69 -999 ? O4 SO4 B 229 >PRO^B 22 4.60 29.27 108.11 3.54 27.31 108.22 4.07 28.29 108.17 3 0 9.26 -999 ? O4 SO4 B 229 >TYR^B 23 -0.27 28.40 110.26 -0.70 30.59 108.63 -0.49 29.49 109.44 3 0 8.86 -999 ? O4 SO4 B 229 >THR^B 24 2.86 24.55 114.08 1.98 22.64 113.51 2.42 23.59 113.80 2 0 8.68 -999 ? O3 SO4 B 229 >ARG^B 25 7.91 26.52 118.07 7.56 27.20 121.14 7.73 26.86 119.61 2 0 18.98 -999 ? O3 SO4 B 229 >LEU^B 26 5.80 19.95 114.36 6.40 18.01 115.10 6.10 18.98 114.73 3 0 12.30 -999 ? O3 SO4 B 229 >TYR^B 27 3.82 22.31 109.84 1.63 20.66 109.20 2.72 21.49 109.52 3 0 6.20 -999 ? O3 SO4 B 229 >GLU^B 28 7.08 27.54 112.66 7.38 29.31 113.76 7.23 28.42 113.21 2 0 14.88 -999 ? O3 SO4 B 229 >GLY^B 29 11.30 23.21 112.72 10.85 23.02 112.05 11.07 23.12 112.38 1 0 15.41 -999 ? O3 SO4 B 229 >LEU^B 30 9.54 20.11 109.48 9.07 18.95 107.69 9.30 19.53 108.59 3 0 11.49 -999 ? O1 SO4 B 229 >ALA^B 31 10.97 23.81 107.56 9.99 24.95 107.47 10.48 24.38 107.51 2 0 12.64 -999 ? O4 SO4 B 229 >SER^B 32 14.02 25.45 109.10 14.28 25.64 111.53 14.15 25.55 110.31 2 0 18.05 -999 ? O1 SO4 B 229 >GLY^B 33 15.72 22.10 109.54 15.48 22.46 108.84 15.60 22.28 109.19 1 0 17.96 -999 ? O1 SO4 B 229 >LEU^B 34 14.13 20.68 105.21 13.93 19.68 103.29 14.03 20.18 104.25 3 0 15.40 -999 ? O1 SO4 B 229 >LYS^B 35 16.47 24.53 104.57 15.75 30.78 103.34 16.11 27.65 103.95 2 0 11.60 -999 ? O1 SO4 A 229 >ALA^B 36 19.71 24.24 106.64 19.77 24.19 108.16 19.74 24.22 107.40 2 0 20.36 -999 ? O1 SO4 A 229 >GLN^B 37 19.10 19.21 105.65 20.55 19.04 107.24 19.82 19.12 106.44 2 0 22.13 -999 ? O1 SO4 B 229 >PHE^B 38 18.72 22.26 100.23 17.41 19.94 99.33 18.06 21.10 99.78 3 0 20.00 -999 ? O1 SO4 B 229 >ASP^B 39 23.84 25.31 104.29 24.42 26.93 105.50 24.13 26.12 104.90 2 0 20.66 -999 ? O1 SO4 A 229 >GLY^B 40 24.94 27.17 99.93 24.15 27.04 99.88 24.55 27.11 99.91 1 0 20.45 -999 ? O1 SO4 A 229 >ILE^B 41 21.53 25.07 97.36 21.47 23.80 96.58 21.50 24.43 96.97 3 0 20.32 -999 ? O1 SO4 A 229 >PRO^B 42 20.71 29.90 95.03 19.83 28.69 96.69 20.27 29.30 95.86 3 0 16.33 -999 ? O1 SO4 A 229 >PHE^B 43 15.88 25.23 99.92 13.86 23.61 100.92 14.87 24.42 100.42 3 0 16.09 -999 ? O3 SO4 A 229 >TYR^B 44 13.68 30.43 97.38 15.80 32.10 96.60 14.74 31.27 96.99 3 0 11.15 -999 ? O1 SO4 A 229 >TYR^B 45 10.04 26.44 102.60 11.44 24.36 103.85 10.74 25.40 103.23 3 0 13.10 -999 ? O4 SO4 B 229 >ALA^B 46 6.12 28.16 98.75 5.87 27.81 97.34 5.99 27.99 98.04 2 0 11.39 -999 ? O3 SO4 A 229 >HIS^B 47 4.75 28.44 103.45 6.59 28.31 104.44 5.67 28.38 103.94 3 0 9.69 -999 ? O4 SO4 B 229 >MET?B 48 0.05 26.48 100.05 0.32 25.32 95.95 0.19 25.90 98.00 2 0 9.12 -999 ? O4 SO4 B 229 >ARG^B 49 -5.59 26.20 104.46 -4.44 26.24 107.34 -5.02 26.22 105.90 2 0 -5.45 -999 ? O4 SO4 B 229s >GLY^B 50 -3.93 21.64 100.92 -3.13 21.79 100.99 -3.53 21.72 100.96 1 0 -3.38 -999 ? O2 SO4 B 229s >ALA^B 51 -1.79 18.53 100.38 -1.87 17.27 101.22 -1.83 17.90 100.80 2 0 -4.32 -999 ? O1 SO4 B 229s >ASP^B 52 -5.20 17.74 96.96 -6.16 15.91 97.49 -5.68 16.83 97.22 2 0 8.63 -999 ? O2 SO4 B 229 >ILE^B 53 -3.64 22.41 95.56 -3.60 22.95 94.99 -3.62 22.68 95.27 3 0 9.11 -999 ? O2 SO4 B 229 >ARG^B 54 2.04 21.87 100.04 0.47 20.79 102.47 1.25 21.33 101.25 2 0 -2.73 -999 ? O1 SO4 B 229s >VAL^B 55 1.17 17.40 94.93 0.12 15.77 96.01 0.64 16.58 95.47 3 0 9.81 -999 ? O1 SO4 B 229 >GLU^B 56 -2.86 18.57 90.31 -4.55 19.76 89.87 -3.70 19.16 90.09 2 0 14.37 -999 ? O2 SO4 B 229 >CYH^B 57 1.42 21.45 91.40 -0.02 23.70 92.33 0.70 22.57 91.87 2 0 12.18 -999 ? O4 SO4 B 229 >LEU^B 58 4.82 18.28 93.01 6.70 17.26 93.58 5.76 17.77 93.29 3 0 13.41 -999 ? O1 SO4 B 229 >LEU^B 59 1.92 16.04 89.18 1.83 14.24 90.42 1.87 15.14 89.80 3 0 15.76 -999 ? O1 SO4 B 229 >ASN^B 60 1.10 20.85 87.08 -0.88 20.02 86.80 0.11 20.44 86.94 2 0 17.59 -999 ? O1 SO4 B 229 >GLY^B 61 5.86 21.10 87.10 5.33 21.40 87.62 5.59 21.25 87.36 1 0 18.77 -999 ? O1 SO4 B 229 >VAL^B 62 5.10 24.02 89.40 3.24 25.07 89.98 4.17 24.55 89.69 3 0 15.98 -999 ? O4 SO4 B 229 >TYR^B 63 6.08 23.92 93.84 4.01 25.72 94.40 5.04 24.82 94.12 3 0 12.59 -999 ? O4 SO4 B 229 >ASP^B 64 12.23 21.46 92.76 12.58 23.03 91.40 12.41 22.25 92.08 2 0 18.27 -999 ? O3 SO4 A 231 >MET?B 65 9.47 19.08 95.68 13.16 19.53 97.59 11.31 19.30 96.64 2 0 16.05 -999 ? O1 SO4 B 229 >ALA^B 66 6.50 19.00 98.08 5.18 18.69 97.37 5.84 18.84 97.72 2 0 9.72 -999 ? O1 SO4 B 229 >VAL^B 67 6.27 18.32 101.83 7.47 19.11 103.52 6.87 18.71 102.68 3 0 8.54 -999 ? O1 SO4 B 229 >VAL^B 68 3.25 16.22 102.98 2.56 15.62 100.98 2.91 15.92 101.98 3 0 6.49 -999 ? O1 SO4 B 229 >SER^B 69 2.50 13.30 105.34 0.09 12.83 105.70 1.30 13.06 105.52 2 0 7.59 -999 ? O1 SO4 B 229 >ARG^B 70 4.92 7.16 103.42 6.42 4.45 103.73 5.67 5.80 103.58 2 0 17.55 -999 ? O1 SO4 B 229 >LEU^B 71 -1.32 9.46 106.16 -3.25 8.52 106.51 -2.28 8.99 106.33 3 0 11.38 -999 ? O1 SO4 B 229 >ALA^B 72 -1.32 11.92 102.44 -1.03 13.40 102.60 -1.17 12.66 102.52 2 0 7.00 -999 ? O1 SO4 B 229 >ALA^B 73 1.39 10.71 100.04 2.87 10.55 100.37 2.13 10.63 100.21 2 0 11.25 -999 ? O1 SO4 B 229 >GLU^B 74 0.29 5.91 102.04 1.64 4.74 100.89 0.97 5.33 101.47 2 0 16.10 -999 ? O1 SO4 B 229 >SER^B 75 -3.25 8.79 97.97 -4.60 9.93 99.66 -3.93 9.36 98.81 2 0 11.73 -999 ? O1 SO4 B 229 >TYR^B 76 -1.19 11.89 95.80 -2.29 13.70 97.62 -1.74 12.79 96.71 3 0 10.65 -999 ? O1 SO4 B 229 >LEU^B 77 1.82 5.77 96.06 3.40 6.74 97.26 2.61 6.25 96.66 3 0 16.40 -999 ? O1 SO4 B 229 >SER^B 78 -1.44 4.82 92.61 -3.21 5.37 94.19 -2.33 5.10 93.40 2 0 18.06 -999 ? O1 SO4 B 229 >GLN^B 79 -0.64 9.62 90.26 -2.26 10.92 90.79 -1.45 10.27 90.52 2 0 16.47 -999 ? O1 SO4 B 229 >ASN^B 80 3.85 5.87 90.55 4.56 5.40 92.56 4.20 5.64 91.55 2 0 19.82 -999 ? O1 SO4 B 229 >ASN^B 81 3.82 11.45 87.98 3.05 10.81 86.07 3.44 11.13 87.02 2 0 21.04 -999 ? O1 SO4 B 229 >LEU^B 82 4.79 11.53 93.25 2.80 11.51 94.05 3.80 11.52 93.65 3 0 14.72 -999 ? O1 SO4 B 229 >CYH^B 83 8.55 9.56 94.41 11.41 9.29 94.50 9.98 9.42 94.46 2 0 19.47 -999 ? O1 SO4 B 229 >ILE^B 84 8.48 8.57 99.19 7.38 8.41 100.26 7.93 8.49 99.73 3 0 15.64 -999 ? O1 SO4 B 229 >ALA^B 85 12.59 10.97 98.13 12.88 12.27 97.45 12.73 11.62 97.79 2 0 17.70 -999 ? O1 SO4 B 229 >LEU^B 86 13.29 13.07 102.21 15.08 13.72 103.24 14.18 13.40 102.73 3 0 17.04 -999 ? O1 SO4 B 229 >GLU^B 87 10.05 8.18 103.44 9.48 6.19 103.45 9.76 7.19 103.44 2 0 17.71 -999 ? O1 SO4 B 229 >LEU^B 88 11.55 13.24 108.09 12.45 14.66 106.65 12.00 13.95 107.37 3 0 15.04 -999 ? O1 SO4 B 229 >GLY^B 89 10.15 9.21 110.31 9.83 9.95 110.22 9.99 9.58 110.27 1 0 16.96 -999 ? O1 SO4 B 229 >PRO^B 90 8.07 7.12 113.44 8.11 9.24 112.69 8.09 8.18 113.07 3 0 17.56 -999 ? O1 SO4 B 229 >HIS^B 91 5.92 11.10 116.67 5.40 9.21 117.42 5.66 10.16 117.04 3 0 17.45 -999 ? O3 SO4 B 229 >THR^B 92 8.19 14.86 112.29 9.57 13.57 111.25 8.88 14.21 111.77 2 0 14.51 -999 ? O1 SO4 B 229 >TYR^B 93 3.42 16.10 108.71 2.04 17.62 106.85 2.73 16.86 107.78 3 0 -6.26 -999 ? O1 SO4 B 229s >VAL^B 94 2.61 16.06 113.71 0.43 15.65 113.65 1.52 15.86 113.68 3 0 9.99 -999 ? O3 SO4 B 229 >GLY^B 95 2.66 14.51 117.22 2.05 14.37 116.70 2.36 14.44 116.96 1 0 13.84 -999 ? O3 SO4 B 229 >GLU^B 96 1.17 9.30 120.04 2.75 8.18 119.17 1.96 8.74 119.61 2 0 19.06 -999 ? O3 SO4 B 229 >HIS^B 97 -3.31 12.76 116.75 -2.66 14.35 115.55 -2.99 13.55 116.15 3 0 12.49 -999 ? O3 SO4 B 229 >GLN^B 98 -3.58 9.76 123.54 -3.24 10.30 125.57 -3.41 10.03 124.56 2 0 22.18 -999 ? O3 SO4 B 229 >LEU^B 99 -9.38 7.45 121.36 -11.53 7.06 121.24 -10.45 7.25 121.30 3 0 21.97 -999 ? O3 SO4 B 229 >ILE^B 100 -9.73 11.68 125.53 -9.96 12.49 125.86 -9.84 12.08 125.70 3 0 22.68 -999 ? O3 SO4 B 229 >CYH^B 101 -13.61 9.02 126.06 -13.33 6.29 125.42 -13.47 7.66 125.74 2 0 26.55 -999 ? O3 SO4 B 229 >ARG^B 102 -18.79 9.83 130.39 -20.19 10.03 127.65 -19.49 9.93 129.02 2 0 29.89 -999 ? O3 SO4 B 229 >LYS^B 103 -13.76 5.50 131.39 -11.05 3.94 136.91 -12.40 4.72 134.15 2 0 36.18 -999 ? O3 SO4 B 229 >GLY^B 104 -14.69 2.06 129.94 -14.89 2.75 129.58 -14.79 2.41 129.76 1 0 32.77 -999 ? O3 SO4 B 229 >GLU^B 105 -18.43 5.03 129.05 -20.50 4.52 128.90 -19.46 4.77 128.98 2 0 33.36 -999 ? O3 SO4 B 229 >SER^B 106 -14.89 3.19 124.25 -13.21 1.70 125.19 -14.05 2.45 124.72 2 0 29.18 -999 ? O3 SO4 B 229 >GLY^B 107 -17.13 0.24 123.37 -17.31 1.03 123.37 -17.22 0.63 123.37 1 0 30.72 -999 ? O3 SO4 B 229 >ASN^B 108 -21.52 1.86 123.78 -22.21 -0.15 123.44 -21.87 0.86 123.61 2 0 33.72 -999 ? O3 SO4 B 229 >VAL^B 109 -19.13 5.61 121.42 -17.16 6.63 121.36 -18.15 6.12 121.39 3 0 26.44 -999 ? O3 SO4 B 229 >LYS^B 110 -21.89 7.24 119.36 -25.62 3.73 122.06 -23.75 5.49 120.71 2 0 32.96 -999 ? O3 SO4 B 229 >ARG^B 111 -24.28 12.69 119.80 -25.14 15.67 120.10 -24.71 14.18 119.95 2 0 27.08 -999 ? O3 SO4 B 229 >VAL^B 112 -17.66 12.40 118.63 -16.12 11.88 117.09 -16.89 12.14 117.86 3 0 20.55 -999 ? O3 SO4 B 229 >GLY^B 113 -16.50 16.00 119.11 -16.15 15.37 118.67 -16.32 15.68 118.89 1 0 19.67 -999 ? O3 SO4 B 229 >LEU^B 114 -14.91 16.58 114.77 -13.59 16.34 113.02 -14.25 16.46 113.90 3 0 14.76 -999 ? O3 SO4 B 229 >ASP^B 115 -12.10 21.41 116.25 -11.91 23.51 116.16 -12.00 22.46 116.20 2 0 13.85 -999 ? O3 SO4 B 229 >SER^B 116 -14.36 21.91 112.03 -15.99 23.77 112.13 -15.17 22.84 112.08 2 0 14.92 -999 ? O3 SO4 B 229 >ARG^B 117 -11.94 27.43 114.35 -11.31 26.82 117.30 -11.63 27.13 115.83 2 0 15.21 -999 ? O3 SO4 B 229 >SER^B 118 -8.83 21.42 112.28 -7.48 20.01 113.71 -8.16 20.72 112.99 2 0 9.02 -999 ? O3 SO4 B 229 >ALA^B 119 -7.63 19.47 109.27 -6.79 20.07 108.14 -7.21 19.77 108.71 2 0 4.79 -999 ? O3 SO4 B 229 >ASP^B 120 -4.32 17.92 112.37 -3.28 16.49 113.53 -3.80 17.21 112.95 2 0 8.68 -999 ? O3 SO4 B 229 >GLN^B 121 -9.72 16.47 115.76 -11.08 17.68 116.85 -10.40 17.08 116.31 2 0 14.05 -999 ? O3 SO4 B 229 >LYS^B 122 -10.43 15.56 110.86 -13.65 15.21 106.31 -12.04 15.38 108.59 2 0 11.60 -999 ? O2 SO4 B 229 >ILE^B 123 -6.42 13.58 108.82 -5.38 13.87 107.96 -5.90 13.73 108.39 3 0 8.43 -999 ? O3 SO4 B 229 >MET?B 124 -7.35 11.24 112.59 -4.05 10.99 112.82 -5.70 11.12 112.71 2 0 12.20 -999 ? O3 SO4 B 229 >THR^B 125 -11.12 11.10 113.25 -12.49 12.54 114.14 -11.80 11.82 113.70 2 0 15.35 -999 ? O3 SO4 B 229 >ASP^B 126 -11.35 10.60 108.40 -13.06 11.59 107.65 -12.20 11.10 108.03 2 0 13.57 -999 ? O2 SO4 B 229 >VAL^B 127 -9.01 7.05 110.06 -6.81 6.82 109.87 -7.91 6.93 109.96 3 0 15.58 -999 ? O2 SO4 B 229 >PHE^B 128 -10.56 5.78 116.00 -10.83 4.09 118.25 -10.69 4.94 117.13 3 0 21.17 -999 ? O3 SO4 B 229 >PHE^B 129 -14.90 7.32 114.49 -14.69 7.85 117.24 -14.79 7.58 115.87 3 0 20.67 -999 ? O3 SO4 B 229 >GLY^B 130 -14.25 5.51 108.72 -14.86 5.83 109.14 -14.55 5.67 108.93 1 0 19.11 -999 ? O2 SO4 B 229 >ASP^B 133 -23.29 4.86 111.47 -25.08 5.81 112.13 -24.18 5.33 111.80 2 0 27.29 -999 ? O2 SO4 B 229 >VAL^B 134 -20.72 7.99 114.34 -18.68 8.51 115.06 -19.70 8.25 114.70 3 0 22.89 -999 ? O2 SO4 B 229 >GLU^B 135 -23.94 13.15 115.56 -25.55 13.68 116.83 -24.75 13.42 116.20 2 0 26.24 -999 ? O2 SO4 B 229 >ARG^B 136 -18.31 12.65 112.04 -15.83 11.94 110.39 -17.07 12.30 111.21 2 0 16.25 -999 ? O2 SO4 B 229 >VAL^B 137 -20.42 17.41 116.79 -21.68 17.34 118.60 -21.05 17.38 117.69 3 0 22.09 -999 ? O3 SO4 B 229 >ASP^B 138 -19.34 21.74 114.74 -17.84 23.07 113.94 -18.59 22.41 114.34 2 0 17.24 -999 ? O3 SO4 B 229 >LEU^B 139 -17.27 20.53 120.00 -19.09 20.39 121.16 -18.18 20.46 120.58 3 0 21.23 -999 ? O3 SO4 B 229 >SER^B 140 -13.55 22.77 120.12 -12.47 24.15 121.85 -13.01 23.46 120.99 2 0 18.74 -999 ? O3 SO4 B 229 >TYR^B 141 -9.09 19.42 122.99 -7.89 17.76 124.89 -8.49 18.59 123.94 3 0 18.84 -999 ? O3 SO4 B 229 >HIS^B 142 -10.19 23.71 125.79 -8.10 23.78 126.04 -9.14 23.74 125.91 3 0 20.91 -999 ? O3 SO4 B 229 >GLU^B 143 -16.26 24.40 123.16 -17.08 25.33 121.37 -16.67 24.86 122.27 2 0 21.40 -999 ? O3 SO4 B 229 >SER^B 144 -15.61 18.40 123.69 -14.86 18.39 121.37 -15.24 18.39 122.53 2 0 19.71 -999 ? O3 SO4 B 229 >LEU^B 145 -12.69 18.37 127.55 -10.72 17.55 126.96 -11.71 17.96 127.26 3 0 23.15 -999 ? O3 SO4 B 229 >GLN^B 146 -15.82 21.82 129.09 -16.21 23.87 128.73 -16.02 22.85 128.91 2 0 26.46 -999 ? O3 SO4 B 229 >ARG^B 147 -21.61 19.82 125.35 -22.38 21.70 123.03 -21.99 20.76 124.19 2 0 25.99 -999 ? O3 SO4 B 229 >ILE^B 148 -16.34 13.95 126.95 -15.38 13.31 126.27 -15.86 13.63 126.61 3 0 25.47 -999 ? O3 SO4 B 229 >VAL^B 149 -17.98 14.83 131.07 -16.57 15.71 132.52 -17.28 15.27 131.79 3 0 30.08 -999 ? O3 SO4 B 229 >LYS^B 150 -21.61 16.08 130.79 -22.65 22.25 130.12 -22.13 19.16 130.45 2 0 31.23 -999 ? O3 SO4 B 229 >GLY^B 151 -22.59 12.96 128.81 -22.50 13.64 128.39 -22.54 13.30 128.60 1 0 31.28 -999 ? O3 SO4 B 229 >ASP^B 152 -23.75 16.28 125.41 -24.46 16.83 123.47 -24.10 16.56 124.44 2 0 28.21 -999 ? O3 SO4 B 229 >VAL^B 153 -20.60 13.65 123.61 -19.64 15.09 122.27 -20.12 14.37 122.94 3 0 25.18 -999 ? O3 SO4 B 229 >ASP^B 154 -19.38 9.09 123.27 -21.52 8.99 123.42 -20.45 9.04 123.35 2 0 28.34 -999 ? O3 SO4 B 229 >ALA^B 155 -15.36 10.84 122.34 -14.99 9.63 121.49 -15.18 10.23 121.91 2 0 22.81 -999 ? O3 SO4 B 229 >VAL^B 156 -12.82 13.32 120.96 -12.13 15.26 121.84 -12.48 14.29 121.40 3 0 19.38 -999 ? O3 SO4 B 229 >ILE^B 157 -9.34 11.87 117.97 -9.22 10.84 117.20 -9.28 11.36 117.59 3 0 16.43 -999 ? O3 SO4 B 229 >TRP^B 158 -7.85 17.75 119.22 -5.68 20.50 121.02 -6.77 19.13 120.12 3 0 14.65 -999 ? O3 SO4 B 229 >ASN^B 159 -2.29 16.97 120.14 -2.10 17.25 118.07 -2.20 17.11 119.10 2 0 12.45 -999 ? O3 SO4 B 229 >VAL^B 160 -0.59 14.86 123.40 -0.13 16.64 124.67 -0.36 15.75 124.04 3 0 18.72 -999 ? O3 SO4 B 229 >ASN^B 164 -0.88 16.52 131.01 1.15 16.58 130.38 0.14 16.55 130.69 2 0 24.84 -999 ? O3 SO4 B 229 >GLU^B 165 -3.41 15.20 136.35 -4.12 16.34 138.02 -3.76 15.77 137.18 2 0 32.18 -999 ? O3 SO4 B 229 >LEU^B 166 -7.49 14.14 130.73 -6.50 15.54 129.32 -7.00 14.84 130.02 3 0 25.00 -999 ? O3 SO4 B 229 >THR^B 167 -6.72 11.23 134.25 -4.58 11.09 134.66 -5.65 11.16 134.46 2 0 30.22 -999 ? O3 SO4 B 229 >MET?B 168 -8.28 12.91 137.28 -6.66 12.34 140.10 -7.47 12.63 138.69 2 0 35.22 -999 ? O3 SO4 B 229 >LEU^B 169 -11.48 14.63 134.26 -10.06 16.37 134.15 -10.77 15.50 134.20 3 0 29.69 -999 ? O3 SO4 B 229 >GLY^B 170 -12.45 10.02 134.68 -12.21 10.51 134.07 -12.33 10.27 134.37 1 0 32.11 -999 ? O3 SO4 B 229 >LEU^B 171 -11.58 11.12 130.20 -12.87 12.91 130.30 -12.23 12.02 130.25 3 0 27.45 -999 ? O3 SO4 B 229 >GLU^B 172 -11.19 5.19 128.37 -11.78 3.12 128.47 -11.49 4.16 128.42 2 0 30.08 -999 ? O3 SO4 B 229 >ALA^B 173 -6.93 8.31 127.02 -6.19 9.56 127.48 -6.56 8.94 127.25 2 0 24.46 -999 ? O3 SO4 B 229 >THR^B 174 -5.56 5.50 124.83 -7.14 3.99 124.85 -6.35 4.74 124.84 2 0 25.73 -999 ? O3 SO4 B 229 >PRO^B 175 -1.37 6.62 123.96 -3.26 6.26 122.79 -2.32 6.44 123.38 3 0 22.58 -999 ? O3 SO4 B 229 >LEU^B 176 -4.56 6.41 117.67 -6.44 7.28 118.46 -5.50 6.85 118.07 3 0 18.80 -999 ? O3 SO4 B 229 >THR^B 177 -1.31 2.82 117.37 -0.41 2.53 119.34 -0.86 2.68 118.36 2 0 22.87 -999 ? O3 SO4 B 229 >ASP^B 178 -4.63 -0.65 116.57 -5.43 -2.30 115.50 -5.03 -1.47 116.03 2 0 25.38 -999 ? O3 SO4 B 229 >ASP^B 179 -5.05 2.01 112.29 -5.62 2.01 110.23 -5.34 2.01 111.26 2 0 19.53 -999 ? O1 SO4 B 229 >PRO^B 180 -1.56 0.14 109.19 -1.19 1.49 110.94 -1.37 0.81 110.07 3 0 20.16 -999 ? O1 SO4 B 229 >ARG^B 181 -4.90 4.22 106.56 -7.80 3.62 107.30 -6.35 3.92 106.93 2 0 17.91 -999 ? O2 SO4 B 229 >PHE^B 182 -3.98 6.14 113.91 -6.77 6.04 114.27 -5.37 6.09 114.09 3 0 17.22 -999 ? O3 SO4 B 229 >LEU^B 183 2.66 5.32 112.63 4.77 5.52 113.23 3.72 5.42 112.93 3 0 17.78 -999 ? O1 SO4 B 229 >GLN^B 184 1.89 5.54 107.57 1.24 4.64 105.75 1.56 5.09 106.66 2 0 15.80 -999 ? O1 SO4 B 229 >ALA^B 185 0.02 10.85 109.56 -1.39 10.88 110.17 -0.69 10.86 109.87 2 0 10.94 -999 ? O1 SO4 B 229 >THR^B 186 2.86 11.86 111.91 2.91 10.46 113.59 2.88 11.16 112.75 2 0 14.05 -999 ? O1 SO4 B 229 >GLU^B 187 5.79 8.67 109.77 5.71 6.74 108.88 5.75 7.71 109.33 2 0 15.82 -999 ? O1 SO4 B 229 >ALA^B 188 6.79 14.17 107.25 7.50 15.38 107.84 7.14 14.77 107.54 2 0 10.65 -999 ? O1 SO4 B 229 >VAL^B 189 7.86 13.19 103.75 6.96 11.40 102.82 7.41 12.29 103.29 3 0 11.84 -999 ? O1 SO4 B 229 >VAL^B 190 9.44 15.03 100.81 11.18 16.42 100.97 10.31 15.72 100.89 3 0 12.98 -999 ? O1 SO4 B 229 >LEU^B 191 6.59 14.40 97.24 5.15 13.13 98.15 5.87 13.76 97.69 3 0 11.75 -999 ? O1 SO4 B 229 >THR^B 192 9.55 14.70 93.98 11.58 14.04 94.28 10.56 14.37 94.13 2 0 17.53 -999 ? O1 SO4 B 229 >ARG^B 193 7.25 16.45 87.82 9.33 18.65 88.34 8.29 17.55 88.08 2 0 19.35 -999 ? O1 SO4 B 229 >VAL^B 194 9.59 10.36 89.69 8.77 8.44 89.03 9.18 9.40 89.36 3 0 21.28 -999 ? O1 SO4 B 229 >ASP^B 195 10.49 11.54 85.09 9.59 13.42 84.64 10.04 12.48 84.87 2 0 23.57 -999 ? O1 SO4 B 229 >ASP^B 196 12.23 15.64 88.97 13.40 17.43 88.99 12.81 16.53 88.98 2 0 21.51 -999 ? O1 SO4 B 229 >TYR^B 197 17.53 10.39 88.21 19.44 8.55 89.12 18.49 9.47 88.66 3 0 27.50 -999 ? O1 SO4 B 229 >PRO^B 198 18.39 15.47 87.25 17.96 14.57 89.27 18.18 15.02 88.26 3 0 24.67 -999 ? O3 SO4 A 231 >MET?B 199 16.20 16.40 92.37 15.36 19.48 93.46 15.78 17.94 92.92 2 0 19.99 -999 ? O1 SO4 B 229 >GLN^B 200 14.15 11.63 93.25 13.38 10.56 91.60 13.77 11.09 92.43 2 0 21.76 -999 ? O1 SO4 B 229 >GLN^B 201 20.53 11.87 91.16 21.56 12.99 89.18 21.04 12.43 90.17 2 0 27.58 -999 ? O3 SO4 A 231 >LEU^B 202 20.04 17.72 94.27 20.81 19.69 94.80 20.42 18.70 94.53 3 0 23.96 -999 ? O1 SO4 B 229 >LEU^B 203 16.65 15.31 97.98 14.91 16.34 98.83 15.78 15.83 98.41 3 0 18.68 -999 ? O1 SO4 B 229 >ARG^B 204 22.06 9.76 97.61 23.97 10.05 95.18 23.01 9.91 96.39 2 0 28.80 -999 ? O1 SO4 B 229 >ALA^B 205 23.15 14.28 98.59 23.74 14.89 97.33 23.45 14.58 97.96 2 0 26.61 -999 ? O1 SO4 B 229 >VAL^B 206 22.55 17.40 100.60 21.75 19.10 99.24 22.15 18.25 99.92 3 0 24.02 -999 ? O1 SO4 B 229 >VAL^B 207 20.34 16.15 103.48 18.26 16.14 102.73 19.30 16.14 103.11 3 0 21.10 -999 ? O1 SO4 B 229 >ASP^B 208 22.68 13.69 106.98 23.40 15.21 108.39 23.04 14.45 107.68 2 0 25.58 -999 ? O1 SO4 B 229 >LYS^B 209 18.15 13.29 108.56 15.24 7.74 107.09 16.70 10.52 107.82 2 0 20.92 -999 ? O1 SO4 B 229 >HIS^B 210 21.10 10.94 112.67 20.59 9.01 113.37 20.84 9.97 113.02 3 0 25.92 -999 ? O1 SO4 B 229 >ALA^B 211 21.07 16.81 111.87 22.12 17.46 110.99 21.60 17.13 111.43 2 0 24.55 -999 ? O1 SO4 B 229 >LEU^B 212 17.06 17.33 109.13 15.10 17.56 108.10 16.08 17.45 108.62 3 0 18.16 -999 ? O1 SO4 B 229 >LEU^B 213 15.69 14.58 113.31 14.33 13.14 112.33 15.01 13.86 112.82 3 0 19.47 -999 ? O1 SO4 B 229 >ALA^B 214 17.92 17.53 115.89 19.42 17.18 116.11 18.67 17.36 116.00 2 0 24.06 -999 ? O1 SO4 B 229 >HIS^B 215 17.61 22.77 112.56 17.48 24.80 112.05 17.55 23.78 112.30 3 0 20.82 -999 ? O1 SO4 B 229 >GLN^B 216 11.51 19.20 113.95 10.44 17.69 112.88 10.98 18.44 113.41 2 0 14.75 -999 ? O1 SO4 B 229 >GLN^B 217 13.77 16.80 118.40 11.67 17.17 118.68 12.72 16.98 118.54 2 0 19.30 -999 ? O3 SO4 B 229 >ARG^B 218 19.88 22.79 118.45 20.69 21.06 116.02 20.29 21.93 117.23 2 0 24.95 -999 ? O1 SO4 B 229 >VAL^B 219 13.12 24.44 117.29 12.66 25.32 115.29 12.89 24.88 116.29 3 0 18.78 -999 ? O3 SO4 B 229 >VAL^B 220 10.33 22.52 119.06 9.13 20.72 118.76 9.73 21.62 118.91 3 0 17.63 -999 ? O3 SO4 B 229 >SER^B 221 12.18 22.64 122.40 14.60 22.77 122.49 13.39 22.71 122.44 2 0 23.67 -999 ? O3 SO4 B 229 >GLY^B 222 12.74 26.32 121.64 13.39 25.82 121.72 13.07 26.07 121.68 1 0 22.29 -999 ? O3 SO4 B 229 >GLU^B 223 18.86 25.12 122.56 20.16 23.43 122.41 19.51 24.27 122.48 2 0 27.95 -999 ? O3 SO4 B 229 >GLN^B 224 17.58 26.13 117.01 19.05 25.80 115.50 18.31 25.96 116.26 2 0 22.59 -999 ? O1 SO4 A 229 >GLU^B 225 14.37 32.38 117.86 15.62 34.05 118.38 15.00 33.21 118.12 2 0 19.49 -999 ? O1 SO4 A 229 >PRO^B 226 11.41 29.09 113.87 13.66 29.06 113.74 12.53 29.07 113.81 3 0 16.77 -999 ? O3 SO4 A 229 >SER^B 227 14.71 30.25 109.72 16.59 31.22 108.47 15.65 30.74 109.10 2 0 13.75 -999 ? O1 SO4 A 229 >TYR^B 228 10.57 28.77 107.84 8.55 29.75 109.51 9.56 29.26 108.68 3 0 12.23 -999 ? O3 SO4 A 229