REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 19-DEC-05 2FFJ COMPND CONSERVED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ARCHAEOGLOBUS FULGIDUS; SOURCE 3 ORGANISM_TAXID: 224325; SOURCE 4 STRAIN: DSM 4304; SOURCE 5 GENE: 2649480; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 172 8 HET MSE A 224 8 HET MSE A 246 8 HET MSE A 282 8 HET MSE B 172 8 HET MSE B 224 8 HET MSE B 246 8 HET MSE B 282 8 HET CL A 289 1 HET SO4 B 289 5 HET SO4 B 290 5 HET SO4 A 290 5 HET SO4 B 291 5 HET SO4 B 292 5 HET SO4 B 293 5 HET SO4 A 291 5 HET SO4 B 294 5 SITE 1 AC1 1 ARG A 56 SITE 1 AC2 4 ARG B 14 ASN B 161 ILE B 192 SER B 193 SITE 1 AC3 4 HIS B 52 ILE B 222 ILE B 223 MSE B 224 SITE 1 AC4 5 ARG A 14 ASN A 161 ILE A 192 SER A 193 SITE 1 AC5 3 ARG A 201 ARG B 189 LYS B 217 SITE 1 AC6 5 LYS A 90 GLU A 94 ARG A 177 ASN B 142 SITE 1 AC7 5 LYS A 90 LYS A 173 ASN B 142 GLU B 145 SITE 1 AC8 6 ASP A 160 GLY A 245 MSE A 246 ALA A 247 SITE 1 AC9 8 ASP B 160 ASN B 161 GLY B 245 MSE B 246 >PRO~A 8 6.56 0.76 89.41 6.15 3.01 89.50 6.36 1.88 89.46 3 0 12.97 -999 ? O2 SO4 A 291 >SER~A 9 2.22 3.55 89.81 2.24 1.88 91.59 2.23 2.71 90.70 2 0 14.23 -999 ? O2 SO4 A 290 >CYH~A 10 3.07 6.61 92.07 4.28 4.85 93.76 3.67 5.73 92.92 2 0 10.23 -999 ? O2 SO4 A 291 >LEU~A 11 6.25 7.15 88.45 7.67 7.89 86.90 6.96 7.52 87.68 3 0 9.77 -999 ? O2 SO4 A 290 >LEU~A 12 1.57 6.68 86.40 0.90 6.38 84.38 1.23 6.53 85.39 3 0 14.12 -999 ? O2 SO4 A 290 >GLY~A 13 0.17 9.72 89.50 0.93 9.90 89.19 0.55 9.81 89.34 1 0 10.91 -999 ? O2 SO4 A 290 >ARG~A 14 6.44 12.54 91.53 6.18 14.62 93.81 6.31 13.58 92.67 2 0 -2.71 -999 ? O2 SO4 A 290s >VAL~A 15 3.02 12.85 86.17 3.75 11.88 84.36 3.38 12.37 85.27 3 0 10.91 -999 ? O2 SO4 A 290 >TYR~A 16 -3.12 13.23 86.68 -5.74 14.18 86.75 -4.43 13.70 86.72 3 0 15.34 -999 ? O2 SO4 A 290 >TYR~A 17 0.89 16.51 91.65 1.70 18.33 93.60 1.30 17.42 92.63 3 0 7.45 -999 ? O4 SO4 A 290 >GLU~A 18 4.95 16.71 87.93 6.42 15.44 87.14 5.69 16.07 87.54 2 0 7.91 -999 ? O2 SO4 A 290 >ALA~A 19 0.90 18.39 84.40 0.35 17.26 83.57 0.62 17.82 83.98 2 0 14.09 -999 ? O4 SO4 A 290 >LEU~A 21 1.63 21.87 88.81 1.99 21.35 90.86 1.81 21.61 89.84 3 0 9.86 -999 ? O4 SO4 A 290 >VAL~A 22 1.13 23.74 84.81 2.89 23.35 83.63 2.01 23.54 84.22 3 0 14.52 -999 ? O4 SO4 A 290 >THR~A 23 -1.88 23.42 82.55 -1.81 22.20 80.75 -1.84 22.81 81.65 2 0 18.47 -999 ? O3 SO4 B 289 >ASP.A 24 -6.59 23.71 82.25 -7.27 23.65 84.21 -6.93 23.68 83.23 2 0 20.26 -999 ? O3 SO4 B 289 >ASP~A 25 -4.17 21.90 77.35 -4.67 21.39 75.40 -4.42 21.64 76.37 2 0 19.58 -999 ? CL CL A 289 >GLU~A 26 -8.12 15.91 78.83 -7.28 15.18 80.71 -7.70 15.54 79.77 2 0 20.23 -999 ? CL CL A 289 >ASP~A 27 -4.71 17.95 73.99 -6.48 17.53 72.87 -5.60 17.74 73.43 2 0 19.50 -999 ? CL CL A 289 >LEU~A 28 -0.88 19.37 77.44 0.09 20.85 76.18 -0.40 20.11 76.81 3 0 15.48 -999 ? CL CL A 289 >ILE~A 29 -3.29 16.50 81.16 -3.92 16.93 82.28 -3.61 16.71 81.72 3 0 17.71 -999 ? CL CL A 289 >SER~A 30 -3.13 13.06 78.49 -4.53 13.58 76.67 -3.83 13.32 77.58 2 0 16.46 -999 ? CL CL A 289 >GLN~A 31 1.20 14.16 74.20 1.98 15.83 73.14 1.59 15.00 73.67 2 0 11.16 -999 ? CL CL A 289 >CYH~A 32 2.07 13.43 79.28 2.48 16.11 79.92 2.28 14.77 79.60 2 0 11.76 -999 ? CL CL A 289 >VAL~A 33 0.42 10.41 80.84 -1.22 10.14 82.17 -0.40 10.27 81.50 3 0 13.57 -999 ? CL CL A 289 >ASP~A 34 -0.57 8.86 76.35 -2.66 8.63 76.74 -1.61 8.74 76.54 2 0 14.42 -999 ? CL CL A 289 >GLU~A 35 4.11 10.74 74.79 5.55 11.93 73.77 4.83 11.34 74.28 2 0 6.32 -999 ? CL CL A 289 >SER~A 36 4.84 8.07 80.25 4.69 10.16 81.42 4.77 9.11 80.83 2 0 9.36 -999 ? CL CL A 289 >LEU~A 37 1.42 4.71 79.48 -0.22 4.35 80.75 0.60 4.53 80.12 3 0 13.42 -999 ? CL CL A 289 >ILE~A 39 8.74 5.81 78.89 9.60 6.92 78.84 9.17 6.36 78.86 3 0 6.05 -999 ? CL CL A 289 >LEU~A 40 5.98 2.73 82.46 6.12 4.07 84.13 6.05 3.40 83.29 3 0 12.14 -999 ? CL CL A 289 >ALA~A 41 5.91 -0.37 79.18 4.86 -0.14 78.13 5.39 -0.25 78.65 2 0 12.87 -999 ? CL CL A 289 >ASN~A 50 15.32 2.76 86.96 17.34 3.05 86.46 16.33 2.90 86.71 2 0 13.52 -999 ? O1 SO4 A 291 >ALA~A 51 16.49 6.89 88.65 17.76 7.27 89.39 17.12 7.08 89.02 2 0 9.12 -999 ? O1 SO4 A 291 >LEU~A 53 13.03 4.63 84.32 12.07 3.48 82.73 12.55 4.05 83.52 3 0 10.64 -999 ? CL CL A 289 >ALA~A 54 12.02 8.50 86.34 12.05 8.53 87.85 12.03 8.51 87.10 2 0 9.41 -999 ? O2 SO4 A 290 >THR~A 55 14.42 11.16 85.09 16.40 11.75 85.46 15.41 11.46 85.27 2 0 11.56 -999 ? CL CL A 289 >ARG~A 56 14.24 8.76 78.37 13.11 6.51 76.61 13.67 7.63 77.49 2 0 -4.49 -999 ? CL CL A 289s >ILE~A 57 9.19 9.39 82.96 8.15 8.39 83.08 8.67 8.89 83.02 3 0 8.61 -999 ? CL CL A 289 >HIS~A 58 9.81 13.40 86.40 8.64 12.48 87.86 9.23 12.94 87.13 3 0 7.59 -999 ? O2 SO4 A 290 >ARG~A 59 15.91 14.71 81.52 18.82 14.42 82.46 17.37 14.57 81.99 2 0 11.13 -999 ? CL CL A 289 >ARG~A 60 9.31 13.63 75.71 8.15 15.06 73.23 8.73 14.34 74.47 2 0 6.03 -999 ? CL CL A 289 >VAL~A 61 6.80 15.44 80.46 5.51 14.61 82.00 6.15 15.03 81.23 3 0 9.41 -999 ? CL CL A 289 >TYR~A 62 9.57 19.07 83.32 9.65 18.77 86.06 9.61 18.92 84.69 3 0 10.82 -999 ? O1 SO4 A 290 >ILE~A 64 4.74 17.09 76.72 4.04 15.96 76.48 4.39 16.53 76.60 3 0 9.53 -999 ? CL CL A 289 >LEU~A 65 4.30 20.78 80.34 2.83 19.57 81.40 3.57 20.18 80.87 3 0 13.88 -999 ? CL CL A 289 >GLY~A 66 6.99 23.46 77.73 6.79 23.22 78.49 6.89 23.34 78.11 1 0 14.07 -999 ? CL CL A 289 >VAL.A 67 7.84 24.07 81.39 6.93 23.25 83.26 7.39 23.66 82.33 3 0 14.84 -999 ? O4 SO4 A 290 >GLU.A 68 13.20 25.74 83.95 14.24 27.61 83.82 13.72 26.67 83.89 2 0 13.49 -999 ? O1 SO4 B 289 >ASP.A 69 10.65 25.00 87.87 10.68 24.14 89.84 10.66 24.57 88.86 2 0 9.76 -999 ? O4 SO4 A 290 >PRO.A 70 6.90 20.99 86.31 7.01 22.98 87.32 6.95 21.98 86.81 3 0 10.19 -999 ? O4 SO4 A 290 >TYR~A 71 7.42 20.15 91.48 6.56 17.57 90.87 6.99 18.86 91.17 3 0 4.91 -999 ? O4 SO4 A 290 >ALA~A 72 8.36 26.32 91.55 8.30 27.37 90.45 8.33 26.84 91.00 2 0 11.98 -999 ? O4 SO4 A 290 >GLU~A 73 3.93 28.13 92.00 4.95 29.92 91.41 4.44 29.03 91.71 2 0 13.25 -999 ? O3 SO4 B 289 >VAL~A 74 5.52 24.18 95.88 4.67 22.18 95.67 5.09 23.18 95.77 3 0 7.48 -999 ? O4 SO4 A 290 >LYS~A 75 9.25 24.34 96.47 12.85 23.28 91.85 11.05 23.81 94.16 2 0 8.54 -999 ? O1 SO4 A 290 >ALA~A 76 9.01 28.06 97.46 8.43 29.19 96.66 8.72 28.63 97.06 2 0 12.87 -999 ? O4 SO4 A 290 >ARG~A 77 2.71 27.14 99.12 1.87 26.37 96.24 2.29 26.76 97.68 2 0 11.85 -999 ? O4 SO4 A 290 >ALA~A 78 8.68 24.57 101.60 9.14 23.26 100.93 8.91 23.92 101.26 2 0 8.96 -999 ? O4 SO4 A 290 >ASN~A 79 12.14 27.75 100.44 13.43 26.56 99.24 12.78 27.15 99.84 2 0 12.04 -999 ? O1 SO4 A 290 >GLU~A 80 8.19 31.05 101.55 6.38 31.37 100.56 7.29 31.21 101.06 2 0 15.99 -999 ? O4 SO4 A 290 >VAL~A 81 8.22 27.34 106.17 6.54 25.96 106.50 7.38 26.65 106.33 3 0 15.12 -999 ? O4 SO4 A 290 >ALA~A 82 11.73 26.01 106.64 12.55 25.40 105.57 12.14 25.71 106.11 2 0 14.08 -999 ? O3 SO4 A 290 >ARG~A 83 13.94 32.91 105.18 14.63 33.76 102.31 14.28 33.33 103.74 2 0 13.00 -999 ? O3 SO4 B 291 >GLN~A 84 7.97 31.45 109.08 6.28 30.93 107.84 7.13 31.19 108.46 2 0 19.33 -999 ? O4 SO4 A 290 >VAL~A 85 11.08 27.42 111.76 9.74 25.83 111.02 10.41 26.62 111.39 3 0 18.73 -999 ? O3 SO4 A 290 >LEU~A 86 15.65 27.32 110.13 17.27 26.27 109.23 16.46 26.79 109.68 3 0 18.72 -999 ? O4 SO4 A 291 >PRO~A 87 14.97 30.97 113.03 15.51 28.90 113.62 15.24 29.94 113.32 3 0 21.75 -999 ? O1 SO4 B 291 >LEU~A 88 12.17 26.66 116.19 10.91 26.36 117.92 11.54 26.51 117.05 3 0 23.44 -999 ? O3 SO4 A 290 >ALA~A 89 15.29 23.75 114.90 15.33 23.38 113.42 15.31 23.57 114.16 2 0 18.96 -999 ? O4 SO4 A 291 >LYS~A 90 18.64 25.28 115.78 23.58 26.72 115.63 21.11 26.00 115.71 2 0 22.46 -999 ? O1 SO4 B 291s >GLU~A 91 15.61 26.17 121.05 13.72 26.99 121.34 14.67 26.58 121.19 2 0 27.42 -999 ? O4 SO4 A 291 >ILE~A 92 15.60 21.35 118.94 14.42 20.75 118.89 15.01 21.05 118.92 3 0 22.26 -999 ? O3 SO4 A 291 >VAL~A 93 20.14 21.07 118.12 20.93 20.92 116.07 20.54 21.00 117.09 3 0 21.76 -999 ? O3 SO4 A 291 >GLU~A 94 22.44 25.65 118.91 24.51 25.79 118.67 23.47 25.72 118.79 2 0 -25.57 -999 ? O1 SO4 B 291s >GLY~A 95 20.15 22.50 123.34 20.39 21.92 122.83 20.27 22.21 123.09 1 0 27.62 -999 ? O3 SO4 A 291 >SER~A 96 20.38 18.70 122.91 21.39 17.91 120.91 20.88 18.31 121.91 2 0 24.14 -999 ? O3 SO4 A 291 >ASP.A 97 22.48 15.16 125.57 21.20 15.70 127.21 21.84 15.43 126.39 2 0 29.41 -999 ? O3 SO4 A 291 >ASP~A 98 23.89 13.65 121.04 25.24 12.75 119.68 24.56 13.20 120.36 2 0 23.64 -999 ? O3 SO4 A 291 >PRO~A 99 25.26 19.25 120.30 24.11 17.61 119.30 24.69 18.43 119.80 3 0 24.63 -999 ? O3 SO4 A 291 >PHE~A 100 27.15 14.99 114.55 28.05 14.27 112.01 27.60 14.63 113.28 3 0 20.27 -999 ? O3 SO4 A 291 >LYS~A 101 22.74 13.30 116.17 21.35 9.40 120.40 22.04 11.35 118.28 2 0 22.59 -999 ? O3 SO4 A 291 >THR~A 102 19.98 15.87 116.67 19.18 16.86 118.42 19.58 16.37 117.54 2 0 20.91 -999 ? O3 SO4 A 291 >ALA~A 103 21.21 17.71 113.56 22.58 18.31 113.34 21.89 18.01 113.45 2 0 18.40 -999 ? O3 SO4 A 291 >VAL~A 104 20.97 14.43 111.64 22.06 12.57 111.43 21.51 13.50 111.54 3 0 14.93 -999 ? O3 SO4 A 291 >ILE~A 105 16.99 13.72 114.28 16.36 12.99 115.36 16.68 13.35 114.82 3 0 16.10 -999 ? O3 SO4 A 291 >VAL~A 106 16.46 17.46 111.92 16.74 19.40 112.86 16.60 18.43 112.39 3 0 15.54 -999 ? O3 SO4 A 291 >SER~A 107 17.92 17.12 108.40 19.62 15.37 108.20 18.77 16.25 108.30 2 0 11.80 -999 ? O3 SO4 A 291 >ILE~A 108 16.01 12.62 108.59 16.42 11.34 108.71 16.22 11.98 108.65 3 0 9.86 -999 ? O3 SO4 A 291 >VAL~A 109 12.45 15.11 109.27 12.45 14.51 111.40 12.45 14.81 110.33 3 0 11.85 -999 ? O3 SO4 A 291 >GLY~A 110 12.25 18.92 109.15 11.97 18.39 108.60 12.11 18.65 108.88 1 0 12.82 -999 ? O4 SO4 A 291 >ASN~A 111 11.44 19.04 104.47 10.43 19.77 102.77 10.94 19.41 103.62 2 0 7.78 -999 ? O3 SO4 A 290 >ASN~A 112 8.56 14.83 107.24 9.86 13.70 106.03 9.21 14.27 106.63 2 0 8.23 -999 ? O3 SO4 A 291 >PHE~A 113 6.18 20.79 110.17 4.57 22.55 111.57 5.38 21.67 110.87 3 0 16.04 -999 ? O3 SO4 A 290 >ASP.A 114 1.53 18.21 108.33 -0.38 18.52 107.38 0.57 18.36 107.86 2 0 14.68 -999 ? O3 SO4 A 290 >GLU~A 124 7.88 29.39 114.62 8.05 31.48 114.18 7.97 30.43 114.40 2 0 24.03 -999 ? O3 SO4 A 290 >PHE~A 127 8.85 22.76 113.20 11.41 21.90 112.57 10.13 22.33 112.88 3 0 17.71 -999 ? O3 SO4 A 290 >ARG~A 128 8.25 24.38 121.34 5.50 25.74 121.84 6.88 25.06 121.59 2 0 27.49 -999 ? O3 SO4 A 290 >ASP~A 129 4.52 19.63 119.18 3.88 21.31 120.42 4.20 20.47 119.80 2 0 25.00 -999 ? O3 SO4 A 290 >PHE~A 130 6.94 17.35 113.32 7.85 15.78 111.25 7.39 16.57 112.28 3 0 15.52 -999 ? O3 SO4 A 291 >LEU~A 131 11.17 19.13 115.79 13.17 19.26 114.99 12.17 19.20 115.39 3 0 18.27 -999 ? O3 SO4 A 291 >ARG~A 133 4.78 12.64 117.97 4.96 11.42 115.10 4.87 12.03 116.53 2 0 17.99 -999 ? O3 SO4 A 291 >LYS~A 134 10.66 12.76 116.18 7.91 10.60 112.66 9.28 11.68 114.42 2 0 14.50 -999 ? O3 SO4 A 291 >VAL~A 135 13.69 13.15 118.44 15.03 14.82 118.99 14.36 13.99 118.71 3 0 19.74 -999 ? O3 SO4 A 291 >GLN~A 136 10.72 12.28 122.93 11.30 11.57 124.86 11.01 11.92 123.90 2 0 25.70 -999 ? O3 SO4 A 291 >GLU~A 137 8.98 8.62 117.67 7.75 9.05 116.00 8.36 8.83 116.84 2 0 17.77 -999 ? O3 SO4 A 291 >GLY~A 138 14.95 8.49 117.33 14.34 8.23 116.88 14.65 8.36 117.10 1 0 18.26 -999 ? O3 SO4 A 291 >LEU.A 139 18.15 7.03 114.16 18.89 8.92 113.30 18.52 7.97 113.73 3 0 15.56 -999 ? O3 SO4 A 291 >LYS.A 140 15.80 2.99 113.92 13.08 -1.83 114.19 14.44 0.58 114.06 2 0 19.49 -999 ? O3 SO4 A 291 >ILE^A 141 19.51 2.31 110.99 19.77 1.44 109.99 19.64 1.88 110.49 3 0 15.55 -999 ? O3 SO4 A 291 >ASN^A 142 21.23 5.22 115.71 22.27 6.72 116.85 21.75 5.97 116.28 2 0 20.06 -999 ? O3 SO4 A 291 >ASP~A 143 25.53 4.58 111.41 24.90 2.59 111.17 25.22 3.59 111.29 2 0 18.38 -999 ? O3 SO4 A 291 >THR~A 144 25.64 8.82 113.74 23.89 9.52 114.80 24.77 9.17 114.27 2 0 18.74 -999 ? O3 SO4 A 291 >GLU~A 145 28.88 8.24 118.40 30.30 9.84 118.41 29.59 9.04 118.40 2 0 25.49 -999 ? O3 SO4 A 291 >ARG~A 146 31.75 3.78 111.22 32.52 2.47 113.91 32.13 3.13 112.56 2 0 25.38 -999 ? O3 SO4 A 291 >ILE~A 147 27.81 10.00 110.40 26.64 10.24 109.61 27.23 10.12 110.01 3 0 17.45 -999 ? O3 SO4 A 291 >LYS~A 148 30.70 12.00 113.07 29.79 15.69 117.82 30.24 13.85 115.45 2 0 25.19 -999 ? O3 SO4 A 291 >GLU~A 149 34.39 8.15 114.73 34.80 6.04 114.87 34.59 7.09 114.80 2 0 26.82 -999 ? O3 SO4 A 291 >LEU~A 150 33.48 9.17 108.34 34.12 7.08 108.11 33.80 8.13 108.22 3 0 22.35 -999 ? O3 SO4 A 291 >SER~A 151 33.36 13.76 109.03 30.96 13.90 109.30 32.16 13.83 109.16 2 0 20.40 -999 ? O3 SO4 A 291 >SER.A 152 36.99 14.71 109.81 37.43 14.08 112.05 37.21 14.39 110.93 2 0 27.35 -999 ? O3 SO4 A 291 >GLY.A 153 37.91 14.09 106.13 37.25 14.54 106.30 37.58 14.31 106.22 1 0 25.55 -999 ? O1 SO4 A 291 >VAL^A 155 33.00 15.40 102.93 31.91 15.30 104.86 32.46 15.35 103.90 3 0 19.94 -999 ? O1 SO4 A 291 >VAL^A 156 30.45 15.59 100.12 30.70 15.16 98.02 30.58 15.38 99.07 3 0 17.01 -999 ? O1 SO4 A 291 >TYR^A 157 25.54 17.51 102.95 23.35 17.34 104.71 24.44 17.42 103.83 3 0 13.64 -999 ? O3 SO4 A 291 >LEU^A 158 24.57 13.92 97.84 23.70 13.35 95.94 24.13 13.63 96.89 3 0 10.20 -999 ? O1 SO4 A 291 >THR.A 159 21.09 17.09 99.00 21.55 19.11 98.51 21.32 18.10 98.76 2 0 10.86 -999 ? O4 SO4 A 291 >ASP.A 160 16.92 15.09 98.94 15.20 14.16 98.12 16.06 14.62 98.53 2 0 -2.81 -999 ? O4 SO4 A 291s >ASN.A 161 13.14 18.10 98.78 12.35 16.37 97.75 12.75 17.23 98.26 2 0 -3.41 -999 ? O1 SO4 A 290s >ALA.A 162 13.91 22.30 98.64 13.17 23.16 97.68 13.54 22.73 98.16 2 0 8.37 -999 ? O1 SO4 A 290 >GLY~A 163 12.80 23.17 102.19 13.51 22.80 101.90 13.15 22.98 102.04 1 0 10.50 -999 ? O3 SO4 A 290 >GLU~A 164 15.84 17.83 103.07 15.71 15.98 101.98 15.77 16.90 102.52 2 0 5.93 -999 ? O4 SO4 A 291 >ILE~A 165 18.33 22.48 100.84 18.93 23.32 99.87 18.63 22.90 100.36 3 0 12.03 -999 ? O4 SO4 A 291 >PHE~A 166 16.07 26.64 104.30 15.85 28.89 102.68 15.96 27.77 103.49 3 0 14.67 -999 ? O1 SO4 B 291 >PHE~A 167 14.98 21.45 108.11 12.57 22.71 108.60 13.78 22.08 108.35 3 0 14.06 -999 ? O4 SO4 A 291 >ASP~A 168 20.70 19.96 104.45 19.60 18.26 103.78 20.15 19.11 104.12 2 0 10.52 -999 ? O4 SO4 A 291 >THR~A 169 22.47 23.48 106.76 21.37 25.27 106.32 21.92 24.37 106.54 2 0 15.50 -999 ? O1 SO4 B 291 >LEU~A 170 21.10 22.19 111.26 19.85 23.67 112.24 20.47 22.93 111.75 3 0 18.79 -999 ? O4 SO4 A 291 >LEU~A 171 23.50 18.03 109.11 24.25 16.02 109.41 23.88 17.02 109.26 3 0 15.74 -999 ? O3 SO4 A 291 >MET?A 172 26.55 21.01 107.47 25.13 22.20 103.63 25.84 21.60 105.55 2 0 15.36 -999 ? O1 SO4 B 291 >LYS~A 173 27.57 23.38 110.28 25.48 29.15 110.93 26.52 26.26 110.61 2 0 -17.14 -999 ? O1 SO4 B 291s >GLU~A 174 25.92 19.97 113.82 26.55 20.91 115.60 26.24 20.44 114.71 2 0 23.27 -999 ? O3 SO4 A 291 >ILE~A 175 29.64 18.17 108.53 29.32 17.21 107.56 29.48 17.69 108.04 3 0 19.54 -999 ? O3 SO4 A 291 >LYS~A 176 31.98 21.96 109.27 34.77 24.83 106.53 33.37 23.40 107.90 2 0 17.99 -999 ? O1 SO4 B 291 >ARG~A 177 30.79 22.18 115.78 28.93 24.64 116.21 29.86 23.41 115.99 2 0 -23.98 -999 ? O1 SO4 B 291s >ARG.A 178 33.08 16.45 114.03 35.04 14.43 115.38 34.06 15.44 114.70 2 0 27.17 -999 ? O3 SO4 A 291 >CYH.A 179 36.06 18.37 108.24 34.19 19.88 106.72 35.12 19.12 107.48 2 0 20.98 -999 ? O1 SO4 B 291 >GLU.A 180 40.82 17.24 106.19 41.89 15.66 105.21 41.36 16.45 105.70 2 0 27.26 -999 ? O1 SO4 B 291 >LYS^A 181 36.52 20.18 103.29 37.83 21.65 97.31 37.17 20.91 100.30 2 0 18.06 -999 ? O2 SO4 B 291 >LEU^A 182 31.89 20.88 103.70 29.78 20.35 104.11 30.84 20.61 103.90 3 0 17.66 -999 ? O1 SO4 B 291 >THR^A 183 31.29 20.03 99.12 32.55 19.64 97.37 31.92 19.84 98.25 2 0 16.72 -999 ? O2 SO4 B 291 >ALA^A 184 27.52 20.38 98.63 26.68 21.54 99.15 27.10 20.96 98.89 2 0 13.95 -999 ? O1 SO4 B 291 >VAL^A 185 25.84 18.91 95.55 26.77 17.27 94.45 26.31 18.09 95.00 3 0 14.09 -999 ? O1 SO4 A 291 >VAL^A 186 22.46 19.98 94.21 22.54 22.12 94.70 22.50 21.05 94.45 3 0 13.16 -999 ? O1 SO4 A 290 >ARG.A 187 19.21 17.05 92.28 19.73 14.57 93.98 19.47 15.81 93.13 2 0 7.15 -999 ? O1 SO4 A 291 >GLY.A 188 21.84 21.40 87.87 21.06 21.19 88.02 21.45 21.29 87.95 1 0 13.98 -999 ? O2 SO4 B 291 >ARG.A 189 18.97 21.11 82.85 20.66 20.75 80.25 19.82 20.93 81.55 2 0 14.73 -999 ? CL CL A 289 >PRO.A 190 14.57 23.98 87.64 15.44 21.93 87.93 15.00 22.96 87.79 3 0 11.17 -999 ? O1 SO4 A 290 >ILE.A 191 14.28 17.12 88.00 14.76 15.83 87.92 14.52 16.48 87.96 3 0 8.13 -999 ? O1 SO4 A 290 >ILE.A 192 10.33 16.10 91.32 10.64 14.61 91.14 10.48 15.36 91.23 3 0 -3.76 -999 ? O1 SO4 A 290s >SER.A 193 11.04 19.25 94.23 8.85 18.91 95.12 9.95 19.08 94.68 2 0 -2.60 -999 ? O4 SO4 A 290s >ASP.A 194 15.62 17.96 93.14 15.42 15.85 93.33 15.52 16.91 93.23 2 0 5.20 -999 ? O1 SO4 A 290 >ALA.A 195 16.98 21.59 95.44 17.77 21.57 96.76 17.37 21.58 96.10 2 0 9.53 -999 ? O1 SO4 A 290 >THR~A 196 18.83 23.48 92.76 17.15 24.30 91.65 17.99 23.89 92.21 2 0 11.39 -999 ? O1 SO4 A 290 >ILE~A 197 22.78 26.18 92.09 23.84 26.74 91.55 23.31 26.46 91.82 3 0 7.96 -999 ? O2 SO4 B 291 >GLU~A 198 17.34 30.45 93.33 18.46 32.14 94.00 17.90 31.29 93.66 2 0 6.33 -999 ? O3 SO4 B 291 >ASP~A 199 17.11 25.42 96.60 15.36 25.31 95.41 16.24 25.37 96.01 2 0 10.79 -999 ? O1 SO4 A 290 >ALA~A 200 21.19 26.37 98.05 22.30 25.62 97.34 21.74 25.99 97.70 2 0 9.98 -999 ? O1 SO4 B 291 >ARG~A 201 23.32 31.80 94.78 22.55 30.96 91.92 22.93 31.38 93.35 2 0 -4.39 -999 ? O2 SO4 B 291s >LEU~A 202 17.16 30.46 99.18 15.93 31.55 97.74 16.54 31.00 98.46 3 0 9.98 -999 ? O3 SO4 B 291 >ALA~A 203 19.61 28.54 102.41 19.42 27.04 102.33 19.52 27.79 102.37 2 0 12.37 -999 ? O1 SO4 B 291 >ARG~A 204 22.31 33.01 104.80 25.03 34.54 104.73 23.67 33.78 104.76 2 0 10.01 -999 ? O1 SO4 B 291 >VAL~A 205 24.76 26.65 101.61 23.99 24.81 100.75 24.38 25.73 101.18 3 0 11.11 -999 ? O1 SO4 B 291 >ASP~A 206 27.02 29.53 98.36 25.63 31.12 98.77 26.32 30.32 98.57 2 0 5.41 -999 ? O1 SO4 B 291 >LYS~A 207 28.41 30.36 102.83 27.85 34.13 99.42 28.13 32.24 101.12 2 0 5.30 -999 ? O1 SO4 B 291 >ILE~A 208 27.54 26.49 105.32 26.56 26.23 106.28 27.05 26.36 105.80 3 0 13.96 -999 ? O1 SO4 B 291 >ALA~A 209 30.24 24.70 102.33 29.36 23.90 101.38 29.80 24.30 101.85 2 0 13.28 -999 ? O1 SO4 B 291 >ASP.A 210 34.82 24.35 101.13 35.19 24.37 103.24 35.00 24.36 102.18 2 0 16.56 -999 ? O1 SO4 B 291 >GLU^A 211 33.57 23.75 95.12 35.02 22.49 94.14 34.29 23.12 94.63 2 0 14.99 -999 ? O2 SO4 B 291 >LEU^A 212 28.01 25.42 96.01 25.82 25.43 96.16 26.91 25.43 96.08 3 0 9.44 -999 ? O2 SO4 B 291 >LEU^A 213 29.43 20.75 92.74 31.60 21.14 92.74 30.52 20.94 92.74 3 0 13.99 -999 ? O2 SO4 B 291 >THR^A 214 25.70 20.29 90.60 25.44 21.57 88.90 25.57 20.93 89.75 2 0 12.97 -999 ? O2 SO4 B 291 >ASN.A 215 23.91 15.83 90.10 21.93 16.06 89.44 22.92 15.95 89.77 2 0 11.84 -999 ? O1 SO4 A 291 >GLY.A 216 24.87 18.13 85.86 24.18 18.27 86.32 24.52 18.20 86.09 1 0 16.90 -999 ? O1 SO4 A 291 >GLY.A 218 19.59 17.66 86.97 19.73 17.02 86.49 19.66 17.34 86.73 1 0 12.28 -999 ? O1 SO4 A 290 >ALA.A 219 18.78 13.98 87.35 19.80 12.90 87.05 19.29 13.44 87.20 2 0 11.48 -999 ? O1 SO4 A 291 >ILE.A 220 15.39 11.60 89.86 14.16 11.37 90.01 14.78 11.49 89.93 3 0 7.04 -999 ? O1 SO4 A 291 >GLY.A 221 19.35 10.64 92.11 19.45 11.26 91.58 19.40 10.95 91.85 1 0 7.01 -999 ? O1 SO4 A 291 >ILE.A 222 23.95 10.08 91.45 24.74 11.32 91.37 24.34 10.70 91.41 3 0 11.49 -999 ? O1 SO4 A 291 >ILE~A 223 22.67 9.74 85.84 21.67 9.35 84.86 22.17 9.55 85.35 3 0 14.10 -999 ? O1 SO4 A 291 >MET?A 224 27.35 9.00 86.82 28.32 7.84 89.93 27.83 8.42 88.37 2 0 16.01 -999 ? O1 SO4 A 291 >GLU~A 226 23.50 12.74 82.92 21.46 13.14 83.23 22.48 12.94 83.08 2 0 13.14 -999 ? CL CL A 289 >LEU~A 227 28.96 13.57 87.40 28.12 12.70 89.20 28.54 13.13 88.30 3 0 16.81 -999 ? O1 SO4 A 291 >PRO~A 228 28.85 18.73 86.94 29.83 17.01 85.83 29.34 17.87 86.38 3 0 17.67 -999 ? O2 SO4 B 291 >ASP~A 229 35.15 16.86 84.99 34.80 16.00 83.10 34.97 16.43 84.04 2 0 22.31 -999 ? O2 SO4 B 291 >THR~A 231 31.60 16.86 90.88 29.52 17.26 90.93 30.56 17.06 90.91 2 0 17.30 -999 ? O2 SO4 B 291 >ARG~A 232 33.86 11.34 86.82 32.72 8.51 86.30 33.29 9.93 86.56 2 0 21.44 -999 ? O1 SO4 A 291 >ALA~A 234 34.76 15.37 94.47 33.82 16.57 94.63 34.29 15.97 94.55 2 0 19.42 -999 ? O2 SO4 B 291 >LEU~A 235 31.55 11.73 93.92 29.43 12.32 94.10 30.49 12.02 94.01 3 0 16.51 -999 ? O1 SO4 A 291 >GLU~A 236 35.69 9.64 91.41 34.51 7.92 91.01 35.10 8.78 91.21 2 0 21.31 -999 ? O1 SO4 A 291 >GLU~A 237 39.81 12.72 94.91 40.10 14.41 93.67 39.96 13.56 94.29 2 0 24.43 -999 ? O2 SO4 B 291 >ALA~A 238 35.47 12.06 99.30 33.95 12.01 99.15 34.71 12.04 99.23 2 0 19.82 -999 ? O1 SO4 A 291 >ASP.A 239 37.31 11.08 103.64 39.25 11.46 102.80 38.28 11.27 103.22 2 0 25.66 -999 ? O1 SO4 A 291 >LEU^A 240 32.26 10.94 104.77 30.43 10.45 105.85 31.35 10.69 105.31 3 0 18.85 -999 ? O3 SO4 A 291 >ILE^A 241 29.10 10.30 99.96 29.06 10.05 98.67 29.08 10.18 99.32 3 0 15.02 -999 ? O1 SO4 A 291 >VAL^A 242 26.29 12.24 103.02 26.14 13.35 104.83 26.22 12.79 103.92 3 0 13.72 -999 ? O3 SO4 A 291 >ALA^A 243 23.29 11.38 100.87 23.47 10.13 100.06 23.38 10.76 100.47 2 0 9.75 -999 ? O1 SO4 A 291 >LYS^A 244 19.74 12.52 101.57 18.25 15.84 104.61 18.99 14.18 103.09 2 0 8.81 -999 ? O3 SO4 A 291 >GLY~A 245 16.59 10.59 100.75 17.24 10.20 100.66 16.92 10.39 100.71 1 0 -3.45 -999 ? O3 SO4 A 291s >MET?A 246 15.35 7.58 98.87 11.48 6.49 100.12 13.41 7.04 99.50 2 0 -4.75 -999 ? O3 SO4 A 291s >ALA~A 247 16.37 8.26 95.28 15.91 9.39 94.38 16.14 8.82 94.83 2 0 -3.45 -999 ? O1 SO4 A 291s >ASN~A 248 20.43 10.07 97.26 20.33 11.96 96.33 20.38 11.01 96.79 2 0 6.16 -999 ? O1 SO4 A 291 >TYR~A 249 19.14 3.98 99.92 19.13 1.29 100.59 19.13 2.63 100.26 3 0 9.90 -999 ? O3 SO4 A 291 >GLU~A 250 16.14 3.39 96.06 16.02 1.29 96.59 16.08 2.34 96.32 2 0 9.89 -999 ? O1 SO4 A 291 >CYH~A 251 21.29 5.10 93.11 20.06 7.00 91.60 20.67 6.05 92.36 2 0 8.83 -999 ? O1 SO4 A 291 >LEU~A 252 24.75 6.04 96.12 25.36 7.87 95.18 25.06 6.95 95.65 3 0 11.59 -999 ? O1 SO4 A 291 >SER~A 253 23.81 1.39 97.07 22.12 1.93 98.67 22.96 1.66 97.87 2 0 12.13 -999 ? O1 SO4 A 291 >LEU.A 257 30.46 6.18 95.68 30.88 7.63 94.10 30.67 6.90 94.89 3 0 17.03 -999 ? O1 SO4 A 291 >LYS.A 258 32.10 4.51 99.85 29.00 0.65 98.45 30.55 2.58 99.15 2 0 18.07 -999 ? O1 SO4 A 291 >PRO.A 259 33.71 6.28 103.96 32.57 5.35 102.29 33.14 5.81 103.13 3 0 20.53 -999 ? O1 SO4 A 291 >ILE^A 260 27.94 6.30 101.00 27.02 6.01 100.06 27.48 6.16 100.53 3 0 14.53 -999 ? O1 SO4 A 291 >ALA^A 261 25.89 7.71 104.92 26.25 8.70 105.99 26.07 8.21 105.46 2 0 14.57 -999 ? O3 SO4 A 291 >PHE^A 262 22.55 5.70 102.14 24.15 4.74 100.05 23.35 5.22 101.10 3 0 11.44 -999 ? O3 SO4 A 291 >LEU^A 263 20.44 11.20 106.40 22.33 11.40 107.51 21.38 11.30 106.96 3 0 11.04 -999 ? O3 SO4 A 291 >LEU^A 264 16.45 8.38 103.74 16.47 6.20 103.50 16.46 7.29 103.62 3 0 6.28 -999 ? O3 SO4 A 291 >THR^A 265 12.88 8.12 106.07 11.41 9.22 107.17 12.15 8.67 106.62 2 0 8.30 -999 ? O3 SO4 A 291 >ALA.A 266 11.71 4.85 104.63 11.98 3.49 105.25 11.85 4.17 104.94 2 0 9.49 -999 ? O3 SO4 A 291 >LYS.A 267 8.45 6.07 103.12 9.05 12.40 103.10 8.75 9.24 103.11 2 0 6.10 -999 ? O3 SO4 A 291 >CYH~A 268 7.80 2.90 100.97 8.32 4.77 98.94 8.06 3.84 99.96 2 0 6.92 -999 ? O2 SO4 A 291 >PRO~A 270 8.88 -0.35 97.14 9.86 -1.11 99.02 9.37 -0.73 98.08 3 0 11.47 -999 ? O2 SO4 A 291 >VAL~A 271 12.91 1.06 100.32 13.31 3.15 100.17 13.11 2.11 100.25 3 0 8.66 -999 ? O3 SO4 A 291 >ALA~A 272 12.13 -0.23 103.80 10.75 -0.25 104.42 11.44 -0.24 104.11 2 0 12.41 -999 ? O3 SO4 A 291 >ASP~A 274 16.06 -1.75 99.85 15.11 -2.24 97.96 15.58 -2.00 98.90 2 0 13.02 -999 ? O2 SO4 A 291 >ILE~A 275 17.01 0.33 104.43 17.33 1.73 104.55 17.17 1.03 104.49 3 0 11.59 -999 ? O3 SO4 A 291 >GLY~A 276 15.92 -3.53 106.61 15.69 -2.75 106.64 15.81 -3.14 106.62 1 0 16.20 -999 ? O3 SO4 A 291 >VAL.A 277 13.54 -1.25 108.55 14.59 0.67 108.39 14.07 -0.29 108.47 3 0 14.35 -999 ? O3 SO4 A 291 >ASN.A 278 8.96 -0.87 109.96 9.16 -2.78 110.83 9.06 -1.82 110.40 2 0 18.29 -999 ? O3 SO4 A 291 >VAL.A 279 7.93 2.03 106.83 6.52 1.92 105.13 7.23 1.98 105.98 3 0 12.67 -999 ? O3 SO4 A 291 >GLY.A 280 8.16 5.42 108.55 8.80 4.91 108.50 8.48 5.17 108.52 1 0 11.93 -999 ? O3 SO4 A 291 >ASP.A 281 12.15 3.14 110.27 11.17 1.77 111.53 11.66 2.45 110.90 2 0 15.35 -999 ? O3 SO4 A 291 >MET?A 282 14.18 7.13 110.23 13.49 10.60 112.66 13.84 8.86 111.45 2 0 13.40 -999 ? O3 SO4 A 291 >VAL.A 283 17.58 5.97 109.06 17.62 4.25 107.72 17.60 5.11 108.39 3 0 11.46 -999 ? O3 SO4 A 291 >ALA.A 284 21.13 7.25 109.31 21.52 8.27 110.37 21.33 7.76 109.84 2 0 13.92 -999 ? O3 SO4 A 291 >LYS.A 285 22.97 4.28 107.79 21.33 -1.54 106.23 22.15 1.37 107.01 2 0 16.12 -999 ? O3 SO4 A 291 >VAL.A 286 26.66 4.10 106.96 28.30 5.08 107.95 27.48 4.59 107.45 3 0 17.33 -999 ? O3 SO4 A 291 >VAL.A 287 27.82 1.71 104.29 26.76 0.76 102.70 27.29 1.24 103.49 3 0 17.26 -999 ? O3 SO4 A 291 >GLU.A 288 31.49 1.55 107.68 32.09 0.52 109.44 31.79 1.04 108.56 2 0 23.52 -999 ? O3 SO4 A 291 >PRO~B 8 7.24 54.79 90.05 7.05 52.74 89.14 7.15 53.76 89.60 3 0 13.96 -999 ? O4 SO4 B 294 >SER~B 9 3.31 51.96 90.28 2.51 53.66 88.72 2.91 52.81 89.50 2 0 14.58 -999 ? O4 SO4 B 294 >CYH~B 10 3.29 49.11 87.77 3.47 50.96 85.74 3.38 50.04 86.76 2 0 10.58 -999 ? O4 SO4 B 294 >LEU~B 11 7.68 48.23 89.75 9.49 47.06 90.12 8.58 47.64 89.94 3 0 9.87 -999 ? O4 SO4 B 289 >LEU~B 12 4.32 48.90 93.54 4.65 49.26 95.61 4.49 49.08 94.57 3 0 14.28 -999 ? O4 SO4 B 289 >GLY~B 13 1.60 46.06 91.45 2.40 45.83 91.35 2.00 45.94 91.40 1 0 11.03 -999 ? O4 SO4 B 289 >ARG~B 14 6.34 42.40 87.16 4.57 42.87 84.73 5.46 42.64 85.94 2 0 -3.32 -999 ? O4 SO4 B 289s >VAL~B 15 5.46 42.64 93.05 6.97 43.53 94.32 6.22 43.09 93.69 3 0 10.77 -999 ? O4 SO4 B 289 >TYR~B 16 -0.30 42.42 95.40 -2.57 41.40 96.70 -1.44 41.91 96.05 3 0 15.20 -999 ? O4 SO4 B 289 >TYR~B 17 0.81 39.22 89.21 0.61 37.30 87.24 0.71 38.26 88.22 3 0 8.11 -999 ? O4 SO4 B 289 >GLU~B 18 6.52 38.38 90.76 7.77 40.05 90.55 7.15 39.21 90.66 2 0 7.49 -999 ? O4 SO4 B 289 >ALA~B 19 4.00 37.20 95.56 3.95 38.30 96.56 3.97 37.75 96.06 2 0 13.84 -999 ? O4 SO4 B 289 >LYS~B 20 0.40 36.05 95.11 -4.06 36.08 97.50 -1.83 36.07 96.30 2 0 18.43 -999 ? O4 SO4 B 289 >LEU~B 21 2.49 33.86 91.25 1.90 34.27 89.18 2.20 34.06 90.21 3 0 10.36 -999 ? O3 SO4 B 289 >VAL~B 22 3.67 31.93 95.08 5.83 32.15 95.26 4.75 32.04 95.17 3 0 14.91 -999 ? O4 SO4 B 289 >THR~B 23 1.97 32.24 98.44 3.08 33.06 100.15 2.53 32.65 99.29 2 0 18.11 -999 ? O4 SO4 A 290 >ASP.B 24 -2.09 32.16 100.76 -3.25 31.88 99.03 -2.67 32.02 99.90 2 0 19.62 -999 ? O4 SO4 A 290 >ASP~B 25 2.44 33.79 103.91 3.14 34.21 105.90 2.79 34.00 104.91 2 0 21.36 -999 ? O4 SO4 A 290 >GLU~B 26 -1.88 39.64 104.02 -0.92 41.40 103.23 -1.40 40.52 103.62 2 0 21.41 -999 ? O4 SO4 B 289 >ASP~B 27 3.79 37.66 107.29 2.89 37.94 109.14 3.34 37.80 108.22 2 0 26.18 -999 ? O4 SO4 A 290 >LEU~B 28 5.62 36.07 102.75 7.10 34.70 103.55 6.36 35.39 103.15 3 0 20.05 -999 ? O3 SO4 B 291 >ILE~B 29 1.86 39.18 100.39 0.84 38.77 99.68 1.35 38.97 100.04 3 0 17.73 -999 ? O4 SO4 B 289 >SER~B 30 3.32 42.55 102.74 3.12 42.31 105.14 3.22 42.43 103.94 2 0 22.28 -999 ? O4 SO4 B 289 >GLN~B 31 9.03 41.31 104.66 10.27 39.65 105.13 9.65 40.48 104.89 2 0 18.49 -999 ? O3 SO4 B 291 >CYH~B 32 7.65 42.00 99.67 7.55 39.32 98.93 7.60 40.66 99.30 2 0 15.83 -999 ? O4 SO4 B 289 >VAL~B 33 5.61 45.11 99.03 3.50 45.41 98.56 4.56 45.26 98.79 3 0 16.38 -999 ? O4 SO4 B 289 >ASP~B 34 6.73 46.71 103.47 4.65 47.06 103.95 5.69 46.88 103.71 2 0 21.79 -999 ? O4 SO4 B 289 >GLU~B 35 11.37 44.42 102.77 12.86 43.08 103.42 12.12 43.75 103.10 2 0 16.77 -999 ? O3 SO4 B 291 >SER~B 36 9.96 47.22 97.55 9.20 45.30 96.28 9.58 46.26 96.92 2 0 14.12 -999 ? O4 SO4 B 289 >LEU~B 37 7.46 50.75 99.72 5.42 51.26 99.43 6.44 51.00 99.57 3 0 19.34 -999 ? O4 SO4 B 289 >ILE~B 39 13.96 49.32 96.98 14.68 48.24 96.40 14.32 48.78 96.69 3 0 16.44 -999 ? O4 SO4 B 290 >LEU~B 40 10.34 52.66 95.22 9.38 51.53 93.61 9.86 52.09 94.41 3 0 16.31 -999 ? O4 SO4 B 289 >ALA~B 41 12.05 55.60 98.10 11.39 55.63 99.44 11.72 55.61 98.77 2 0 21.38 -999 ? O4 SO4 B 290 >ASN~B 50 17.18 51.99 86.84 19.10 52.03 85.86 18.14 52.01 86.35 2 0 6.45 -999 ? O4 SO4 B 290 >ALA~B 51 16.93 47.85 85.00 17.77 47.42 83.83 17.35 47.64 84.41 2 0 7.07 -999 ? O4 SO4 B 290 >HIS~B 52 21.42 48.77 87.26 23.10 48.67 86.01 22.26 48.72 86.64 3 0 -3.67 -999 ? O4 SO4 B 290s >LEU~B 53 15.71 50.21 90.24 15.41 51.44 92.02 15.56 50.83 91.13 3 0 11.69 -999 ? O4 SO4 B 290 >ALA~B 54 13.76 46.50 88.96 13.11 46.54 87.61 13.44 46.52 88.29 2 0 9.72 -999 ? O4 SO4 B 294 >THR~B 55 16.31 43.65 89.01 17.89 43.02 87.73 17.10 43.34 88.37 2 0 9.97 -999 ? O4 SO4 B 290 >ARG~B 56 18.79 47.25 94.71 18.79 49.23 97.04 18.79 48.24 95.87 2 0 14.40 -999 ? O4 SO4 B 290 >ILE~B 57 12.57 45.71 93.20 11.71 46.77 93.35 12.14 46.24 93.27 3 0 12.77 -999 ? O4 SO4 B 289 >HIS~B 58 11.25 41.74 89.89 9.58 42.70 89.08 10.41 42.22 89.49 3 0 7.52 -999 ? O4 SO4 B 289 >ARG~B 59 18.81 40.23 91.55 21.11 40.30 89.52 19.96 40.26 90.54 2 0 6.67 -999 ? O3 SO4 B 291 >ARG~B 60 15.72 41.60 99.60 15.72 39.87 102.16 15.72 40.73 100.88 2 0 12.81 -999 ? O3 SO4 B 291 >VAL~B 61 11.15 39.76 96.50 9.39 40.70 95.53 10.27 40.23 96.01 3 0 13.35 -999 ? O4 SO4 B 289 >TYR~B 62 12.29 36.14 92.62 11.06 36.42 90.14 11.68 36.28 91.38 3 0 10.62 -999 ? O4 SO4 B 289 >ILE~B 64 10.90 38.15 100.77 10.49 39.38 101.27 10.69 38.76 101.02 3 0 15.59 -999 ? O3 SO4 B 291 >LEU~B 65 8.72 34.63 97.60 6.98 35.91 97.29 7.85 35.27 97.44 3 0 15.31 -999 ? O4 SO4 B 289 >GLY~B 66 12.02 31.63 98.86 11.55 31.91 98.25 11.78 31.77 98.56 1 0 13.60 -999 ? O3 SO4 B 291 >VAL.B 67 11.14 31.15 95.19 9.59 32.22 94.04 10.37 31.68 94.61 3 0 14.02 -999 ? O3 SO4 B 291 >GLU.B 68 14.89 29.32 90.56 15.96 27.46 90.45 15.43 28.39 90.50 2 0 11.54 -999 ? O3 SO4 B 291 >ASP.B 69 10.75 30.21 88.10 10.05 31.00 86.26 10.40 30.61 87.18 2 0 9.74 -999 ? O1 SO4 B 289 >PRO.B 70 8.26 34.26 91.20 7.81 32.30 90.22 8.03 33.28 90.71 3 0 10.68 -999 ? O4 SO4 B 289 >TYR~B 71 6.63 35.22 86.28 6.08 37.79 87.18 6.35 36.51 86.73 3 0 5.51 -999 ? O4 SO4 B 289 >ALA~B 72 6.99 29.14 85.73 7.59 28.10 86.60 7.28 28.62 86.17 2 0 12.09 -999 ? O3 SO4 B 289 >GLU~B 73 2.71 27.41 87.40 3.89 25.56 87.62 3.30 26.49 87.51 2 0 12.68 -999 ? O4 SO4 A 290 >VAL~B 74 2.63 31.51 83.21 2.05 33.51 83.90 2.34 32.51 83.55 3 0 7.54 -999 ? O3 SO4 B 289 >LYS~B 75 5.68 31.18 80.98 11.15 31.35 83.50 8.41 31.27 82.24 2 0 8.81 -999 ? O1 SO4 B 289 >ALA~B 76 4.77 27.56 80.22 4.62 26.42 81.19 4.70 26.99 80.71 2 0 12.69 -999 ? O3 SO4 B 289 >ARG~B 77 -1.19 28.90 81.86 -1.04 29.33 84.91 -1.12 29.11 83.39 2 0 12.22 -999 ? O3 SO4 B 289 >ALA~B 78 2.87 31.16 76.68 3.70 32.38 77.15 3.28 31.77 76.92 2 0 8.39 -999 ? O3 SO4 B 289 >ASN~B 79 6.30 27.73 76.15 8.07 28.84 76.67 7.18 28.29 76.41 2 0 11.69 -999 ? O3 SO4 B 289 >GLU~B 80 2.05 24.65 76.76 1.06 24.42 78.63 1.56 24.54 77.69 2 0 15.67 -999 ? O3 SO4 B 289 >VAL~B 81 0.23 28.72 72.74 -1.20 30.26 73.28 -0.49 29.49 73.01 3 0 14.40 -999 ? O3 SO4 B 289 >ALA~B 82 3.23 29.89 70.80 4.51 30.35 71.45 3.87 30.12 71.13 2 0 13.60 -999 ? O3 SO4 B 289 >ARG~B 83 5.37 23.28 71.89 7.10 21.63 73.83 6.23 22.46 72.86 2 0 12.12 -999 ? CL CL A 289 >GLN~B 84 -2.13 25.33 69.21 -3.81 25.86 70.42 -2.97 25.59 69.82 2 0 19.86 -999 ? O3 SO4 B 289 >VAL~B 85 0.22 28.81 66.42 -0.52 30.45 67.72 -0.15 29.63 67.07 3 0 18.46 -999 ? O3 SO4 B 289 >LEU~B 86 5.06 28.35 65.90 6.99 29.34 65.88 6.02 28.84 65.89 3 0 18.62 -999 ? O3 SO4 B 294 >PRO~B 87 2.69 25.13 63.60 3.27 27.13 62.79 2.98 26.13 63.19 3 0 21.47 -999 ? CL CL A 289 >LEU~B 88 -0.62 29.75 61.91 -2.23 31.08 61.33 -1.43 30.42 61.62 3 0 22.59 -999 ? O4 SO4 B 293 >ALA~B 89 3.03 32.36 61.79 3.76 32.59 63.06 3.40 32.47 62.43 2 0 18.78 -999 ? O3 SO4 B 294 >LYS~B 90 5.52 30.59 59.53 8.90 26.76 57.29 7.21 28.67 58.41 2 0 21.64 -999 ? O4 SO4 B 293 >GLU~B 91 1.16 28.61 56.25 -0.65 27.68 56.90 0.26 28.14 56.57 2 0 23.41 -999 ? O4 SO4 B 293 >ILE~B 92 1.77 34.95 58.09 0.80 35.43 58.74 1.29 35.19 58.42 3 0 16.41 -999 ? O4 SO4 B 293 >VAL~B 93 6.20 34.87 56.81 7.84 34.92 58.28 7.02 34.90 57.55 3 0 14.07 -999 ? O4 SO4 B 293 >GLU~B 94 7.69 30.52 55.29 8.87 28.79 55.04 8.28 29.65 55.16 2 0 19.40 -999 ? O4 SO4 B 293 >GLY~B 95 3.72 33.67 52.11 4.22 34.21 52.46 3.97 33.94 52.28 1 0 16.04 -999 ? O4 SO4 B 293 >SER~B 96 4.43 37.42 52.38 6.12 38.33 53.83 5.28 37.87 53.11 2 0 10.69 -999 ? O4 SO4 B 293 >ASP~B 98 9.02 42.14 52.60 11.00 42.69 53.33 10.01 42.41 52.97 2 0 5.50 -999 ? O4 SO4 B 293 >PRO~B 99 9.75 36.42 52.66 9.43 38.11 54.05 9.59 37.26 53.35 3 0 10.90 -999 ? O4 SO4 B 293 >PHE~B 100 14.48 40.38 57.06 16.44 40.75 59.02 15.46 40.57 58.04 3 0 9.87 -999 ? O4 SO4 B 293 >LYS~B 101 9.99 42.37 57.55 6.91 46.75 54.84 8.45 44.56 56.19 2 0 3.86 -999 ? O4 SO4 B 293 >THR~B 102 7.06 40.07 58.28 5.45 39.25 57.05 6.26 39.66 57.66 2 0 10.58 -999 ? O4 SO4 B 293 >ALA~B 103 9.37 37.94 60.46 10.63 37.18 60.03 10.00 37.56 60.25 2 0 12.43 -999 ? O4 SO4 B 293 >VAL~B 104 10.32 41.15 62.32 11.50 43.00 62.10 10.91 42.07 62.21 3 0 10.12 -999 ? O4 SO4 B 293 >ILE~B 105 5.61 42.42 61.82 4.77 43.30 61.15 5.19 42.86 61.48 3 0 9.81 -999 ? O4 SO4 B 292 >VAL~B 106 5.84 38.47 64.03 5.51 36.55 63.04 5.67 37.51 63.54 3 0 14.97 -999 ? O4 SO4 B 293 >SER~B 107 8.71 38.49 66.57 10.44 40.12 66.13 9.57 39.30 66.35 2 0 11.56 -999 ? O2 SO4 B 294 >ILE~B 108 7.38 43.13 67.34 7.80 44.46 67.13 7.59 43.79 67.24 3 0 9.56 -999 ? O2 SO4 B 294 >VAL~B 109 3.67 40.70 68.18 2.67 40.95 66.22 3.17 40.83 67.20 3 0 11.73 -999 ? O2 SO4 B 294 >GLY~B 110 4.74 37.33 69.55 4.71 38.08 69.82 4.72 37.70 69.69 1 0 10.90 -999 ? O3 SO4 B 294 >ASN.B 111 6.57 40.61 72.76 6.84 41.32 74.78 6.70 40.96 73.77 2 0 4.16 -999 ? O3 SO4 B 294 >ASN.B 112 1.12 41.71 71.98 2.35 43.42 72.20 1.74 42.57 72.09 2 0 8.06 -999 ? O2 SO4 B 294 >PHE.B 113 -2.44 36.37 71.27 -4.64 34.89 70.33 -3.54 35.63 70.80 3 0 14.79 -999 ? O3 SO4 B 289 >VAL~B 123 -7.46 30.15 69.15 -6.48 30.08 71.18 -6.97 30.11 70.16 3 0 19.39 -999 ? O3 SO4 B 289 >GLU~B 125 -9.78 29.11 63.06 -10.42 27.90 64.69 -10.10 28.51 63.88 2 0 26.03 -999 ? O3 SO4 B 289 >PHE~B 127 -2.05 33.78 66.36 0.65 34.30 65.93 -0.70 34.04 66.15 3 0 17.64 -999 ? O3 SO4 B 294 >PHE~B 130 -3.36 39.61 67.17 -1.63 41.20 68.78 -2.50 40.40 67.98 3 0 14.98 -999 ? O2 SO4 B 294 >LEU~B 131 -0.75 37.30 62.76 1.38 37.18 62.84 0.32 37.24 62.80 3 0 16.57 -999 ? O4 SO4 B 292 >ARG~B 133 -6.49 44.82 63.81 -5.41 44.91 66.73 -5.95 44.87 65.27 2 0 16.88 -999 ? O4 SO4 B 292 >LYS~B 134 -0.74 43.78 62.87 -2.45 45.19 67.56 -1.60 44.49 65.22 2 0 14.60 -999 ? O2 SO4 B 294 >VAL~B 135 0.98 43.27 59.49 1.88 41.61 58.40 1.43 42.44 58.95 3 0 10.51 -999 ? O4 SO4 B 292 >GLN~B 136 -3.67 44.58 56.83 -3.87 45.56 54.94 -3.77 45.07 55.88 2 0 12.07 -999 ? O4 SO4 B 292 >GLU~B 137 -2.36 48.35 62.61 -2.42 48.31 64.75 -2.39 48.33 63.68 2 0 12.43 -999 ? O4 SO4 B 292 >GLY~B 138 2.94 47.78 59.92 2.63 48.02 60.64 2.78 47.90 60.28 1 0 6.00 -999 ? O4 SO4 B 292 >LEU.B 139 7.33 48.88 61.51 8.28 47.03 62.01 7.81 47.96 61.76 3 0 6.18 -999 ? O4 SO4 B 292 >LYS.B 140 5.73 53.04 62.70 2.73 57.94 63.00 4.23 55.49 62.85 2 0 9.73 -999 ? O3 SO4 B 292 >ILE^B 141 10.49 53.39 63.63 11.43 54.21 64.30 10.96 53.80 63.97 3 0 8.36 -999 ? O3 SO4 B 292 >ASN^B 142 9.67 50.57 58.62 10.17 49.03 57.25 9.92 49.80 57.94 2 0 3.30 -999 ? O4 SO4 B 293s >ASP~B 143 15.35 50.60 60.65 15.12 52.65 61.10 15.24 51.63 60.88 2 0 8.44 -999 ? O3 SO4 B 293 >THR~B 144 14.07 46.49 58.46 11.97 45.98 58.39 13.02 46.23 58.42 2 0 5.02 -999 ? O4 SO4 B 293 >GLU~B 145 14.69 47.49 53.05 15.25 45.67 52.02 14.97 46.58 52.53 2 0 -4.77 -999 ? O2 SO4 B 293s >ARG~B 146 21.47 49.75 57.69 24.51 49.90 57.55 22.99 49.82 57.62 2 0 12.97 -999 ? O3 SO4 B 293 >ILE~B 147 17.34 45.03 60.46 16.60 44.90 61.65 16.97 44.96 61.05 3 0 10.03 -999 ? O3 SO4 B 293 >LYS~B 148 18.59 42.91 56.78 15.14 40.34 52.19 16.87 41.63 54.48 2 0 8.95 -999 ? O2 SO4 B 293 >GLU~B 149 22.81 46.46 53.91 22.71 48.48 53.20 22.76 47.47 53.56 2 0 10.69 -999 ? O3 SO4 B 293 >LEU~B 150 23.32 45.27 59.89 23.95 47.33 60.23 23.64 46.30 60.06 3 0 13.61 -999 ? O3 SO4 B 293 >SER~B 151 22.58 40.76 59.13 20.42 40.61 60.18 21.50 40.68 59.65 2 0 13.88 -999 ? O4 SO4 B 293 >SER.B 152 25.36 39.60 56.83 24.73 40.66 54.76 25.05 40.13 55.80 2 0 15.63 -999 ? O3 SO4 B 293 >GLY.B 153 27.82 39.93 59.74 27.13 39.55 59.88 27.47 39.74 59.81 1 0 19.51 -999 ? O3 SO4 B 293 >VAL^B 155 24.74 38.81 64.84 22.89 38.94 63.67 23.82 38.87 64.25 3 0 19.16 -999 ? O4 SO4 B 293 >VAL^B 156 23.70 38.74 68.48 25.04 38.91 70.18 24.37 38.83 69.33 3 0 15.63 -999 ? O2 SO4 B 290 >TYR^B 157 17.88 37.36 68.07 15.16 37.75 67.42 16.52 37.56 67.74 3 0 13.57 -999 ? O1 SO4 B 294 >LEU^B 158 19.57 40.74 73.08 20.02 41.29 75.13 19.79 41.01 74.11 3 0 10.25 -999 ? O1 SO4 B 294 >THR.B 159 15.68 37.79 73.54 16.08 35.68 73.79 15.88 36.73 73.67 2 0 10.71 -999 ? O3 SO4 B 294 >ASP.B 160 12.20 40.08 75.46 11.10 41.09 76.96 11.65 40.58 76.21 2 0 -2.72 -999 ? O3 SO4 B 294s >ASN.B 161 8.61 37.30 77.17 8.41 38.93 78.54 8.51 38.12 77.85 2 0 3.33 -999 ? O1 SO4 B 289s >ALA.B 162 9.03 33.08 76.99 8.66 32.23 78.18 8.84 32.65 77.58 2 0 8.09 -999 ? O1 SO4 B 289 >GLY~B 163 6.38 32.46 74.32 7.16 32.76 74.21 6.77 32.61 74.27 1 0 10.02 -999 ? O3 SO4 B 289 >GLU~B 164 8.95 37.66 72.15 9.85 39.23 73.28 9.40 38.44 72.72 2 0 5.87 -999 ? O3 SO4 B 294 >ILE~B 165 11.97 32.73 72.93 12.83 31.85 73.49 12.40 32.29 73.21 3 0 11.88 -999 ? O3 SO4 B 294 >PHE~B 166 8.10 28.83 70.83 8.50 26.60 72.42 8.30 27.72 71.62 3 0 15.48 -999 ? O3 SO4 B 289 >PHE~B 167 5.88 34.24 67.85 3.36 33.17 68.33 4.62 33.70 68.09 3 0 14.09 -999 ? O3 SO4 B 294 >ASP~B 168 12.68 35.17 68.79 12.25 36.95 69.89 12.47 36.06 69.34 2 0 10.39 -999 ? O3 SO4 B 294 >THR~B 169 12.99 31.76 65.87 12.02 30.04 66.72 12.51 30.90 66.30 2 0 17.17 -999 ? O3 SO4 B 294 >LEU~B 170 9.88 33.23 62.40 8.32 31.73 62.40 9.10 32.48 62.40 3 0 17.74 -999 ? O4 SO4 B 293 >LEU~B 171 13.32 37.26 63.33 14.00 39.24 62.70 13.66 38.25 63.01 3 0 13.67 -999 ? O4 SO4 B 293 >MET?B 172 16.54 33.97 63.48 16.99 32.53 67.42 16.77 33.25 65.45 2 0 16.62 -999 ? O3 SO4 B 294 >LYS~B 173 16.00 31.71 60.50 14.10 26.73 61.60 15.05 29.22 61.05 2 0 21.30 -999 ? CL CL A 289 >GLU~B 174 13.29 35.48 58.02 12.86 34.40 56.25 13.08 34.94 57.13 2 0 14.08 -999 ? O4 SO4 B 293 >ILE~B 175 19.11 36.57 61.20 19.38 37.50 62.25 19.25 37.03 61.72 3 0 16.06 -999 ? O4 SO4 B 293 >LYS~B 176 20.57 32.76 59.43 24.20 29.86 60.75 22.39 31.31 60.09 2 0 23.80 -999 ? O4 SO4 B 293 >ARG~B 177 16.69 33.28 54.02 15.03 30.75 53.39 15.86 32.02 53.70 2 0 17.96 -999 ? O4 SO4 B 293 >ARG.B 178 19.94 38.33 54.76 21.30 40.36 52.84 20.62 39.34 53.80 2 0 12.85 -999 ? O2 SO4 B 293 >CYH.B 179 24.94 35.98 58.64 23.69 34.48 60.60 24.31 35.23 59.62 2 0 20.08 -999 ? O4 SO4 B 293 >GLU.B 180 30.27 36.85 58.62 31.86 38.15 59.29 31.06 37.50 58.96 2 0 23.61 -999 ? O3 SO4 B 293 >LYS^B 181 27.31 33.96 62.83 31.40 33.02 67.49 29.35 33.49 65.16 2 0 21.67 -999 ? O2 SO4 B 290 >LEU^B 182 23.04 33.43 64.47 21.06 34.28 64.88 22.05 33.85 64.68 3 0 20.32 -999 ? O1 SO4 B 294 >THR^B 183 24.49 34.21 68.87 26.28 34.43 69.98 25.38 34.32 69.42 2 0 18.04 -999 ? O2 SO4 B 290 >ALA^B 184 21.34 34.09 70.97 20.33 33.02 70.82 20.84 33.55 70.89 2 0 16.41 -999 ? O1 SO4 B 294 >VAL^B 185 21.30 35.46 74.49 22.71 36.94 75.07 22.00 36.20 74.78 3 0 13.99 -999 ? O2 SO4 B 290 >VAL^B 186 18.76 34.62 77.16 18.35 32.55 76.58 18.56 33.59 76.87 3 0 12.99 -999 ? O1 SO4 B 289 >ARG.B 187 17.04 37.46 80.32 17.01 40.08 78.79 17.02 38.76 79.56 2 0 7.44 -999 ? O1 SO4 B 294 >GLY.B 188 20.94 33.00 83.08 20.21 33.28 83.33 20.57 33.14 83.21 1 0 10.54 -999 ? O2 SO4 B 291 >ARG.B 189 20.71 33.43 88.75 23.37 33.82 90.23 22.04 33.63 89.49 2 0 -3.18 -999 ? O2 SO4 B 291s >PRO.B 190 14.46 30.92 86.57 15.21 32.94 85.98 14.84 31.93 86.28 3 0 11.05 -999 ? O1 SO4 B 289 >ILE.B 191 14.32 37.82 86.37 14.78 39.14 86.27 14.55 38.48 86.32 3 0 7.95 -999 ? O1 SO4 B 289 >ILE.B 192 9.47 39.15 85.19 9.87 40.60 85.14 9.67 39.87 85.16 3 0 -3.74 -999 ? O1 SO4 B 289s >SER.B 193 8.65 35.99 82.26 6.27 36.46 82.39 7.46 36.22 82.33 2 0 -2.71 -999 ? O3 SO4 B 289s >ASP.B 194 13.21 37.02 81.14 13.06 39.13 81.04 13.13 38.08 81.09 2 0 5.07 -999 ? O1 SO4 B 289 >ALA.B 195 13.19 33.40 78.50 13.38 33.43 77.00 13.29 33.42 77.75 2 0 9.36 -999 ? O1 SO4 B 289 >THR~B 196 15.90 31.30 80.05 14.92 30.38 81.68 15.41 30.84 80.86 2 0 11.37 -999 ? O1 SO4 B 289 >ILE~B 197 19.45 28.20 79.02 20.53 27.69 79.05 19.99 27.94 79.03 3 0 15.79 -999 ? O2 SO4 B 291 >GLU~B 198 14.67 24.00 80.44 14.14 22.66 78.81 14.40 23.33 79.62 2 0 13.07 -999 ? CL CL A 289 >ASP~B 199 12.45 29.64 77.46 11.38 29.64 79.31 11.91 29.64 78.38 2 0 10.64 -999 ? O1 SO4 B 289 >ALA~B 200 15.40 28.49 74.19 16.77 29.13 74.28 16.08 28.81 74.24 2 0 15.45 -999 ? O1 SO4 B 289 >ARG~B 201 18.47 22.88 76.11 19.43 23.51 79.01 18.95 23.19 77.56 2 0 15.78 -999 ? CL CL A 289 >LEU~B 202 11.05 24.71 74.95 10.52 23.70 76.80 10.78 24.21 75.87 3 0 13.83 -999 ? CL CL A 289 >ALA~B 203 12.01 26.66 70.91 11.95 28.15 71.01 11.98 27.40 70.96 2 0 16.10 -999 ? O1 SO4 B 289 >ARG~B 204 13.08 22.21 67.44 15.24 20.33 66.17 14.16 21.27 66.81 2 0 13.81 -999 ? CL CL A 289 >VAL~B 205 17.12 28.17 69.43 17.06 30.03 70.52 17.09 29.10 69.98 3 0 17.65 -999 ? O3 SO4 B 294 >ASP~B 206 20.37 25.03 71.30 19.02 23.41 71.34 19.70 24.22 71.32 2 0 15.44 -999 ? CL CL A 289 >LYS~B 207 19.55 24.30 66.72 19.33 20.22 69.55 19.44 22.26 68.14 2 0 13.67 -999 ? CL CL A 289 >ILE~B 208 17.96 28.35 64.86 16.72 28.73 64.58 17.34 28.54 64.72 3 0 21.04 -999 ? O3 SO4 B 294 >ALA~B 209 21.87 29.74 66.43 21.64 30.54 67.70 21.75 30.14 67.07 2 0 20.23 -999 ? O3 SO4 B 294 >ASP.B 210 26.54 29.70 65.46 26.09 29.45 63.40 26.31 29.57 64.43 2 0 25.82 -999 ? O1 SO4 B 294 >LEU^B 212 22.48 28.96 73.04 20.47 29.08 73.93 21.47 29.02 73.48 3 0 18.92 -999 ? O1 SO4 B 289 >LEU^B 213 25.61 33.27 75.36 27.48 32.63 74.39 26.55 32.95 74.87 3 0 16.47 -999 ? O2 SO4 B 290 >THR^B 214 23.15 33.94 78.94 23.26 32.39 80.42 23.21 33.16 79.68 2 0 12.39 -999 ? O2 SO4 B 291 >ASN.B 215 22.25 38.47 80.32 20.65 38.32 81.79 21.45 38.39 81.05 2 0 10.34 -999 ? O2 SO4 B 290 >GLY.B 216 24.73 35.87 83.61 23.92 35.78 83.55 24.32 35.83 83.58 1 0 9.08 -999 ? O2 SO4 B 291 >LYS.B 217 22.84 36.18 86.91 24.57 38.82 91.97 23.71 37.50 89.44 2 0 -3.04 -999 ? O4 SO4 B 291s >GLY.B 218 19.55 36.90 85.11 19.96 37.49 85.44 19.75 37.19 85.27 1 0 9.30 -999 ? O3 SO4 B 291 >ALA.B 219 19.03 40.62 85.07 20.14 41.60 84.82 19.58 41.11 84.94 2 0 8.25 -999 ? O2 SO4 B 290 >ILE.B 220 14.98 43.24 84.30 13.81 43.51 84.69 14.39 43.37 84.50 3 0 7.34 -999 ? O1 SO4 B 294 >GLY.B 221 17.73 44.06 80.62 17.97 43.40 81.04 17.85 43.73 80.83 1 0 7.24 -999 ? O1 SO4 B 294 >ILE.B 222 22.16 44.23 79.09 22.63 42.91 78.61 22.40 43.57 78.85 3 0 -5.95 -999 ? O2 SO4 B 290s >ILE~B 223 23.47 44.34 84.76 23.07 44.68 86.12 23.27 44.51 85.44 3 0 -4.85 -999 ? O2 SO4 B 290s >MET?B 224 27.28 44.80 81.84 27.12 45.60 78.71 27.20 45.20 80.28 2 0 -4.51 -999 ? O2 SO4 B 290s >GLU~B 226 25.32 41.20 87.03 23.32 41.01 87.70 24.32 41.11 87.36 2 0 7.56 -999 ? O4 SO4 B 291 >LEU~B 227 27.90 40.04 80.45 26.28 40.89 79.30 27.09 40.47 79.88 3 0 7.77 -999 ? O2 SO4 B 290 >PRO~B 228 27.75 34.99 81.26 29.28 36.61 81.52 28.51 35.80 81.39 3 0 11.57 -999 ? O2 SO4 B 291 >GLU~B 230 31.77 32.65 75.18 33.81 33.02 74.52 32.79 32.83 74.85 2 0 18.64 -999 ? O2 SO4 B 290 >THR~B 231 28.66 36.92 76.25 26.70 36.58 77.09 27.68 36.75 76.67 2 0 12.27 -999 ? O2 SO4 B 290 >ARG~B 232 32.29 42.38 79.36 33.75 40.01 80.62 33.02 41.20 79.99 2 0 11.25 -999 ? O3 SO4 B 290 >LYS~B 233 32.86 39.41 73.96 35.74 35.36 76.52 34.30 37.38 75.24 2 0 17.17 -999 ? O2 SO4 B 290 >ALA~B 234 30.07 38.38 71.63 29.14 37.21 71.87 29.60 37.79 71.75 2 0 15.22 -999 ? O2 SO4 B 290 >LEU~B 235 27.67 42.18 73.58 25.64 41.87 74.35 26.65 42.02 73.97 3 0 10.09 -999 ? O2 SO4 B 290 >GLU~B 236 32.38 44.26 74.03 33.82 43.70 75.51 33.10 43.98 74.77 2 0 11.64 -999 ? O2 SO4 B 290 >GLU~B 237 34.32 40.38 69.38 35.04 38.42 69.58 34.68 39.40 69.48 2 0 18.50 -999 ? O2 SO4 B 290 >ALA~B 238 28.88 41.92 67.01 27.60 42.04 67.83 28.24 41.98 67.42 2 0 15.63 -999 ? O2 SO4 B 290 >ASP.B 239 28.45 42.94 62.32 30.45 42.22 62.02 29.45 42.58 62.17 2 0 21.51 -999 ? O3 SO4 B 293 >LEU^B 240 23.69 43.30 63.60 21.62 44.01 63.27 22.66 43.66 63.44 3 0 15.60 -999 ? O3 SO4 B 293 >ILE^B 241 23.14 44.04 69.31 23.74 44.05 70.59 23.44 44.05 69.95 3 0 12.90 -999 ? O2 SO4 B 290 >VAL^B 242 19.05 42.54 67.73 17.91 41.53 66.20 18.48 42.03 66.96 3 0 13.63 -999 ? O1 SO4 B 294 >ALA^B 243 17.35 43.47 70.99 17.93 44.72 71.64 17.64 44.10 71.32 2 0 9.51 -999 ? O1 SO4 B 294 >LYS^B 244 13.78 42.65 71.89 10.78 39.57 69.80 12.28 41.11 70.85 2 0 8.73 -999 ? O2 SO4 B 294 >GLY~B 245 11.45 44.65 74.09 12.12 45.00 73.87 11.78 44.82 73.98 1 0 -3.59 -999 ? O2 SO4 B 294s >MET?B 246 11.44 47.66 76.29 7.57 49.13 76.99 9.51 48.40 76.64 2 0 -4.70 -999 ? O2 SO4 B 294s >ALA~B 247 13.88 46.73 79.07 13.82 45.55 80.00 13.85 46.14 79.53 2 0 -3.65 -999 ? O1 SO4 B 294s >ASN~B 248 16.59 44.76 75.48 16.70 42.78 76.26 16.64 43.77 75.87 2 0 6.23 -999 ? O1 SO4 B 294 >TYR~B 249 14.75 51.18 73.91 14.81 53.90 73.39 14.78 52.54 73.65 3 0 10.07 -999 ? O1 SO4 B 294 >GLU~B 250 13.84 51.61 78.76 13.85 53.70 78.29 13.85 52.66 78.53 2 0 9.79 -999 ? O1 SO4 B 294 >CYH~B 251 19.58 49.49 78.90 19.09 47.47 80.77 19.33 48.48 79.84 2 0 6.24 -999 ? O2 SO4 B 290 >LEU~B 252 21.23 48.37 74.65 21.93 46.43 75.39 21.58 47.40 75.02 3 0 8.05 -999 ? O2 SO4 B 290 >SER~B 253 19.78 52.77 73.89 18.47 53.92 75.57 19.13 53.35 74.73 2 0 11.21 -999 ? O1 SO4 B 290 >GLY.B 255 24.60 53.24 72.52 25.09 53.70 72.92 24.85 53.47 72.72 1 0 10.58 -999 ? O1 SO4 B 290 >SER.B 256 27.97 52.07 73.81 27.72 50.40 75.57 27.84 51.24 74.69 2 0 6.93 -999 ? O1 SO4 B 290 >LEU.B 257 26.69 47.64 72.49 27.67 46.38 73.95 27.18 47.01 73.22 3 0 9.25 -999 ? O2 SO4 B 290 >LYS.B 258 26.16 49.58 68.12 27.74 55.19 68.69 26.95 52.39 68.41 2 0 14.79 -999 ? O1 SO4 B 290 >PRO.B 259 26.08 48.82 63.49 25.57 48.94 65.67 25.82 48.88 64.58 3 0 17.51 -999 ? O3 SO4 B 293 >ILE^B 260 21.98 48.01 68.96 21.57 48.33 70.29 21.77 48.17 69.62 3 0 13.06 -999 ? O2 SO4 B 290 >ALA^B 261 18.24 47.19 66.28 18.00 46.24 65.10 18.12 46.72 65.69 2 0 13.29 -999 ? O3 SO4 B 293 >PHE^B 262 16.50 49.34 70.19 18.91 50.12 71.33 17.71 49.73 70.76 3 0 11.32 -999 ? O1 SO4 B 294 >LEU^B 263 12.40 44.10 67.40 13.54 43.88 65.53 12.97 43.99 66.46 3 0 10.99 -999 ? O2 SO4 B 294 >LEU^B 264 10.21 47.11 71.56 10.68 49.28 71.67 10.45 48.20 71.61 3 0 6.35 -999 ? O2 SO4 B 294 >THR^B 265 6.05 47.75 70.95 4.06 46.91 70.67 5.05 47.33 70.81 2 0 8.06 -999 ? O2 SO4 B 294 >ALA.B 266 5.92 51.07 72.84 6.11 52.46 72.23 6.02 51.76 72.53 2 0 9.41 -999 ? O2 SO4 B 294 >LYS.B 267 3.50 49.96 75.56 4.34 43.57 75.78 3.92 46.76 75.67 2 0 4.82 -999 ? O2 SO4 B 294 >CYH~B 268 3.96 53.06 77.78 6.02 52.13 79.28 4.99 52.59 78.53 2 0 7.87 -999 ? O4 SO4 B 294 >PRO~B 270 7.01 56.37 80.88 7.14 56.88 78.71 7.08 56.63 79.79 3 0 12.00 -999 ? O4 SO4 B 294 >VAL~B 271 9.22 54.54 76.22 9.61 52.43 76.05 9.41 53.48 76.13 3 0 8.86 -999 ? O2 SO4 B 294 >ALA~B 272 7.05 55.95 73.44 5.53 56.09 73.46 6.29 56.02 73.45 2 0 12.35 -999 ? O2 SO4 B 294 >ASP~B 274 12.46 56.93 75.12 12.92 57.31 77.19 12.69 57.12 76.16 2 0 13.13 -999 ? O1 SO4 B 294 >ILE~B 275 11.27 55.14 70.73 11.46 53.76 70.41 11.36 54.45 70.57 3 0 11.79 -999 ? O2 SO4 B 294 >GLY~B 276 9.50 59.09 69.21 9.22 58.33 69.31 9.36 58.71 69.26 1 0 14.34 -999 ? O3 SO4 B 292 >ASN.B 278 1.59 57.17 69.26 1.74 58.87 68.01 1.66 58.02 68.64 2 0 14.41 -999 ? O4 SO4 B 292 >VAL.B 279 1.77 54.20 72.48 1.23 54.21 74.64 1.50 54.20 73.56 3 0 12.50 -999 ? O2 SO4 B 294 >GLY.B 280 0.98 50.87 70.79 1.62 51.33 70.56 1.30 51.10 70.68 1 0 11.69 -999 ? O2 SO4 B 294 >ASP.B 281 3.98 53.02 67.54 2.67 54.52 66.80 3.32 53.77 67.17 2 0 11.27 -999 ? O4 SO4 B 292 >MET?B 282 5.51 48.88 66.72 3.66 45.39 65.38 4.59 47.13 66.05 2 0 10.89 -999 ? O4 SO4 B 292 >VAL.B 283 9.16 49.66 66.18 10.02 51.39 67.18 9.59 50.52 66.68 3 0 10.43 -999 ? O4 SO4 B 292 >ALA.B 284 12.12 48.16 64.40 11.93 47.16 63.28 12.02 47.66 63.84 2 0 9.35 -999 ? O4 SO4 B 293 >LYS.B 285 14.65 50.90 65.00 14.72 56.59 67.61 14.69 53.74 66.31 2 0 13.70 -999 ? O3 SO4 B 292 >VAL.B 286 18.35 50.79 64.18 19.45 49.76 62.62 18.90 50.28 63.40 3 0 11.82 -999 ? O3 SO4 B 293 >VAL.B 287 20.76 53.01 66.11 20.37 53.95 68.03 20.57 53.48 67.07 3 0 16.20 -999 ? O3 SO4 B 293 >GLU.B 288 23.51 53.05 62.53 23.83 52.05 60.71 23.67 52.55 61.62 2 0 13.82 -999 ? O3 SO4 B 293