REMARK SOURCE hebe.pdb HEADER SUGAR BINDING PROTEIN 04-SEP-09 3JQ0 COMPND SUSD SUPERFAMILY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: PUTATIVE OUTER MEMBRANE PROTEIN, PROBABLY INVOLVED IN COMPND 5 NUTRIENT BINDING; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES VULGATUS ATCC 8482; SOURCE 3 ORGANISM_TAXID: 435590; SOURCE 4 STRAIN: ATCC 8482 / DSM 1447 / NCTC 11154; SOURCE 5 GENE: BVU_2431, YP_001299712.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 85 8 HET MSE A 106 8 HET MSE A 116 8 HET MSE A 141 13 HET MSE A 184 8 HET MSE A 218 8 HET MSE A 231 13 HET MSE A 274 8 HET MSE A 287 13 HET MSE A 294 8 HET MSE A 303 8 HET MSE A 377 8 HET MSE A 404 18 HET MSE A 454 8 HET MSE A 474 8 HET TRS A 1 8 HET GOL A 2 12 HET GOL A 3 6 HET GOL A 4 6 HET GOL A 5 6 HET SO4 A 6 5 HET SO4 A 7 10 HET SO4 A 8 5 HET CL A 9 1 SITE 1 AC1 9 PHE A 204 ARG A 208 ASP A 252 LYS A 270 SITE 1 AC2 7 ASN A 94 LYS A 95 ARG A 501 HOH A 673 SITE 1 AC3 11 HIS A 51 ALA A 52 ARG A 55 HIS A 209 SITE 1 AC4 7 SER A 364 TYR A 365 HOH A 713 HOH A 800 SITE 1 AC5 6 TYR A 336 TRP A 347 HOH A 598 HOH A 686 SITE 1 AC6 10 GLN A 230 GLY A 487 TRP A 488 HOH A 720 SITE 1 AC7 9 GLY A 381 SER A 382 THR A 383 HOH A 718 SITE 1 AC8 6 ARG A 341 ASN A 342 HOH A 529 HOH A 809 SITE 1 AC9 3 ARG A 341 ASN A 342 HOH A 868 >TRP.A 37 71.69 7.81 8.30 69.51 10.98 9.05 70.60 9.39 8.67 3 0 18.50 -999 ? O3 GOL A 3 >ASN~A 39 75.16 7.96 17.16 75.58 8.74 19.15 75.37 8.35 18.15 2 0 19.82 -999 ? O3 GOL A 3 >PRO~A 40 70.71 7.34 20.14 71.39 8.56 18.37 71.05 7.95 19.25 3 0 18.75 -999 ? O3 GOL A 3 >ASP~A 41 74.37 12.42 18.82 74.56 12.31 20.92 74.47 12.36 19.87 2 0 16.73 -999 ? O3 GOL A 3 >GLN~A 42 74.86 10.43 13.99 75.72 8.98 12.68 75.29 9.70 13.34 2 0 19.74 -999 ? O3 GOL A 3 >PHE~A 43 67.96 9.99 14.35 67.71 7.70 12.80 67.84 8.84 13.57 3 0 17.10 -999 ? O3 GOL A 3 >THR~A 44 69.29 15.23 16.94 69.65 15.50 19.02 69.47 15.36 17.98 2 0 11.28 -999 ? O3 GOL A 3 >ALA~A 45 71.79 16.95 14.61 73.20 16.43 14.29 72.49 16.69 14.45 2 0 12.02 -999 ? O3 GOL A 3 >PHE~A 46 69.18 14.98 9.35 68.72 15.11 6.65 68.95 15.04 8.00 3 0 13.32 -999 ? O2 GOL A 3 >ASN~A 47 65.88 16.94 14.34 63.99 17.78 14.79 64.94 17.36 14.56 2 0 8.12 -999 ? O3 GOL A 3 >THR~A 48 68.40 20.63 14.25 69.67 21.05 15.94 69.03 20.84 15.09 2 0 6.08 -999 ? O3 GOL A 3 >GLY~A 49 69.58 21.09 10.66 68.82 20.99 10.93 69.20 21.04 10.80 1 0 7.17 -999 ? O2 GOL A 3 >LEU~A 50 64.98 19.76 9.56 64.88 17.94 8.39 64.93 18.85 8.98 3 0 9.40 -999 ? O2 GOL A 3 >HIS~A 51 63.66 22.64 13.62 62.09 21.37 14.21 62.88 22.00 13.92 3 0 -5.04 -999 ? O3 GOL A 3s >ALA~A 52 67.98 25.71 10.57 69.48 25.34 10.76 68.73 25.52 10.67 2 0 -4.23 -999 ? O2 GOL A 3s >LEU~A 53 66.76 23.94 6.18 68.31 22.87 5.07 67.53 23.41 5.62 3 0 8.57 -999 ? O2 GOL A 3 >LEU~A 54 62.52 25.83 8.83 60.53 25.31 8.63 61.53 25.57 8.73 3 0 6.77 -999 ? C1 GOL A 3 >ARG~A 55 67.44 30.68 12.32 69.71 29.05 13.58 68.58 29.87 12.95 2 0 -3.76 -999 ? O2 GOL A 3s >GLU~A 56 68.93 29.09 6.19 70.18 28.15 4.77 69.56 28.62 5.48 2 0 9.37 -999 ? O2 GOL A 3 >LYS~A 57 63.35 30.84 4.77 66.57 28.40 1.47 64.96 29.62 3.12 2 0 11.94 -999 ? O2 GOL A 3 >SER~A 58 62.03 33.26 7.43 63.26 32.98 9.58 62.64 33.12 8.51 2 0 7.40 -999 ? C1 GOL A 3 >TYR~A 59 63.60 37.90 3.65 63.44 40.09 1.95 63.52 39.00 2.80 3 0 16.24 -999 ? O2 GOL A 3 >ASN~A 60 61.10 33.12 1.53 62.60 33.38 0.08 61.85 33.25 0.80 2 0 15.23 -999 ? O2 GOL A 3 >PHE~A 61 58.34 31.32 5.83 59.47 28.75 5.69 58.91 30.04 5.76 3 0 10.64 -999 ? C1 GOL A 3 >PHE~A 62 58.17 39.59 5.72 57.73 42.29 5.22 57.95 40.94 5.47 3 0 17.40 -999 ? C1 GOL A 3 >LEU~A 63 58.69 37.88 0.65 60.38 39.22 0.43 59.54 38.55 0.54 3 0 18.42 -999 ? C1 GOL A 3 >LEU~A 64 55.14 33.93 0.80 56.13 32.67 -0.66 55.64 33.30 0.07 3 0 17.86 -999 ? C1 GOL A 3 >GLY~A 65 52.54 36.38 3.42 52.91 36.99 3.15 52.73 36.68 3.29 1 0 16.82 -999 ? O1 SO4 A 6 >GLU~A 66 53.11 41.99 5.39 53.82 42.39 7.36 53.46 42.19 6.38 2 0 19.59 -999 ? O1 GOL A 3 >PRO.A 67 56.09 42.02 1.96 53.88 42.13 1.56 54.99 42.07 1.76 3 0 18.30 -999 ? O1 AGOL A 2 >ARG.A 68 52.29 38.97 -4.01 50.55 37.95 -6.32 51.42 38.46 -5.16 2 0 11.32 -999 ? O1 BGOL A 2 >ALA.A 69 48.77 43.61 0.32 48.24 42.94 1.61 48.51 43.27 0.97 2 0 14.75 -999 ? O1 SO4 A 6 >ASP.A 70 46.72 47.53 1.64 45.79 46.54 3.27 46.26 47.04 2.46 2 0 16.48 -999 ? O1 SO4 A 6 >ILE.A 71 51.41 47.07 5.10 51.66 46.44 6.31 51.54 46.75 5.71 3 0 17.17 -999 ? O1 GOL A 5 >TYR^A 72 55.13 47.37 2.81 55.63 45.89 5.14 55.38 46.63 3.97 3 0 18.75 -999 ? O1 GOL A 5 >GLY^A 73 54.02 50.99 -1.51 54.34 51.43 -0.92 54.18 51.21 -1.22 1 0 17.21 -999 ? O1 AGOL A 2 >ASP^A 74 55.12 55.32 0.57 53.27 56.30 0.68 54.19 55.81 0.63 2 0 14.24 -999 ? C1 GOL A 4 >ASN.A 75 59.35 56.54 -2.52 59.05 56.44 -4.60 59.20 56.49 -3.56 2 0 18.88 -999 ? C1 GOL A 4 >PRO.A 76 62.23 52.95 -0.16 60.99 54.72 0.50 61.61 53.84 0.17 3 0 18.81 -999 ? C1 GOL A 4 >ILE.A 77 60.52 58.34 4.38 59.70 57.96 5.57 60.11 58.15 4.97 3 0 12.85 -999 ? C1 GOL A 4 >GLY.A 78 65.05 58.01 3.43 64.68 57.90 2.74 64.87 57.96 3.09 1 0 16.75 -999 ? C1 GOL A 4 >GLY.A 79 65.49 58.13 -0.34 65.51 57.42 -0.02 65.50 57.78 -0.18 1 0 18.61 -999 ? C1 GOL A 4 >GLU.A 80 67.27 53.43 1.27 66.32 54.23 2.93 66.79 53.83 2.10 2 0 20.19 -999 ? C1 GOL A 4 >ALA.A 81 65.96 52.94 -4.31 67.01 52.61 -5.37 66.48 52.77 -4.84 2 0 20.20 -999 ? O1 AGOL A 2 >SER.A 82 63.52 50.05 -3.69 61.49 50.71 -4.86 62.50 50.38 -4.28 2 0 16.31 -999 ? O1 AGOL A 2 >GLN.A 83 67.62 48.68 -5.26 68.70 49.24 -6.98 68.16 48.96 -6.12 2 0 19.15 -999 ? O1 AGOL A 2 >GLY~A 84 62.38 45.85 -7.31 62.39 46.14 -6.55 62.39 45.99 -6.93 1 0 13.19 -999 ? O1 AGOL A 2 >MET?A 85 60.82 45.38 -3.86 62.82 43.28 -2.28 61.82 44.33 -3.07 2 0 17.00 -999 ? O1 AGOL A 2 >GLU~A 86 58.73 49.07 -7.17 60.76 48.59 -7.57 59.75 48.83 -7.37 2 0 13.00 -999 ? O1 AGOL A 2 >ARG~A 87 59.32 43.67 -10.14 61.98 44.76 -11.21 60.65 44.22 -10.68 2 0 10.23 -999 ? O1 AGOL A 2 >LEU~A 88 55.96 42.79 -3.10 57.18 40.99 -3.21 56.57 41.89 -3.15 3 0 13.68 -999 ? O1 AGOL A 2 >PRO.A 89 54.93 47.44 -2.61 53.57 45.80 -3.28 54.25 46.62 -2.95 3 0 14.16 -999 ? O1 AGOL A 2 >PHE.A 90 53.50 49.43 -7.21 53.70 52.11 -6.36 53.60 50.77 -6.78 3 0 12.74 -999 ? O1 AGOL A 2 >ASN.A 91 50.10 43.35 -7.52 49.81 42.67 -5.55 49.96 43.01 -6.54 2 0 11.52 -999 ? O1 AGOL A 2 >THR.A 92 53.78 43.99 -10.84 54.21 46.08 -10.76 53.99 45.03 -10.80 2 0 6.78 -999 ? O1 AGOL A 2 >ILE.A 93 55.71 39.74 -9.22 55.39 39.31 -7.86 55.55 39.53 -8.54 3 0 8.67 -999 ? O1 BGOL A 2 >ASN.A 94 55.44 39.92 -14.80 57.10 41.12 -15.30 56.27 40.52 -15.05 2 0 -4.03 -999 ? O1 AGOL A 2s >LYS.A 95 57.59 36.22 -15.72 55.82 36.24 -21.82 56.70 36.23 -18.77 2 0 -4.10 -999 ? O3 AGOL A 2s >GLU.A 96 60.60 39.05 -18.47 61.01 40.39 -20.05 60.80 39.72 -19.26 2 0 6.28 -999 ? O3 BGOL A 2 >ASN.A 97 60.32 41.36 -12.38 61.30 42.33 -13.95 60.81 41.84 -13.17 2 0 8.20 -999 ? O1 AGOL A 2 >VAL.A 98 59.26 37.07 -10.24 60.33 35.26 -10.87 59.79 36.16 -10.56 3 0 9.80 -999 ? O3 BGOL A 2 >GLY.A 99 59.80 38.44 -6.72 60.25 37.81 -7.06 60.02 38.13 -6.89 1 0 12.27 -999 ? O1 BGOL A 2 >ILE.A 100 60.23 34.50 -4.17 60.07 34.20 -2.79 60.15 34.35 -3.48 3 0 16.51 -999 ? O1 BGOL A 2 >SER~A 101 62.60 32.48 -7.69 64.94 32.86 -7.44 63.77 32.67 -7.56 2 0 16.23 -999 ? O3 BGOL A 2 >ASN~A 102 64.11 28.34 -7.44 64.54 26.23 -7.46 64.33 27.29 -7.45 2 0 19.67 -999 ? O3 BGOL A 2 >TYR~A 103 58.71 26.31 -6.57 57.41 25.59 -8.94 58.06 25.95 -7.75 3 0 17.44 -999 ? O3 AGOL A 2 >GLY~A 104 61.59 30.07 -2.46 61.83 29.40 -2.83 61.71 29.74 -2.65 1 0 16.84 -999 ? O2 GOL A 3 >ASP~A 105 65.59 27.93 -1.91 66.72 28.84 -3.43 66.16 28.39 -2.67 2 0 16.86 -999 ? O2 GOL A 3 >MET?A 106 61.80 25.15 -0.47 58.25 27.11 0.89 60.02 26.13 0.21 2 0 14.96 -999 ? C1 GOL A 3 >TYR~A 107 60.75 21.65 -4.32 58.03 21.64 -5.07 59.39 21.65 -4.70 3 0 20.13 -999 ? O2 GOL A 3 >LYS~A 108 65.84 21.30 -1.12 69.99 24.90 -0.26 67.92 23.10 -0.69 2 0 14.18 -999 ? O2 GOL A 3 >ILE~A 109 63.66 22.75 3.15 63.56 23.87 4.03 63.61 23.31 3.59 3 0 10.84 -999 ? O2 GOL A 3 >ILE~A 110 60.52 19.42 0.42 59.23 19.64 -0.08 59.87 19.53 0.17 3 0 16.55 -999 ? O2 GOL A 3 >ASN~A 111 65.28 17.12 -0.82 66.54 15.55 -1.48 65.91 16.33 -1.15 2 0 18.73 -999 ? O2 GOL A 3 >GLN~A 112 67.97 18.37 3.26 69.33 16.92 2.72 68.65 17.64 2.99 2 0 14.91 -999 ? O2 GOL A 3 >ILE~A 113 61.46 17.30 5.45 60.52 18.21 5.94 60.99 17.76 5.70 3 0 13.24 -999 ? O2 GOL A 3 >ASN~A 114 61.73 13.37 1.81 60.11 14.57 1.04 60.92 13.97 1.43 2 0 18.64 -999 ? O2 GOL A 3 >GLN~A 115 67.69 11.61 4.53 69.61 12.40 4.07 68.65 12.01 4.30 2 0 17.57 -999 ? O2 GOL A 3 >MET?A 116 64.48 12.39 8.00 65.65 13.26 11.10 65.06 12.83 9.55 2 0 13.32 -999 ? O3 GOL A 3 >ILE~A 117 59.86 11.17 6.74 58.58 11.65 6.44 59.22 11.41 6.59 3 0 18.26 -999 ? O3 GOL A 3 >ALA~A 118 62.50 7.65 6.04 63.15 7.58 4.70 62.83 7.62 5.37 2 0 21.47 -999 ? O3 GOL A 3 >LYS~A 119 65.44 7.27 8.44 69.26 5.84 4.84 67.35 6.56 6.64 2 0 22.98 -999 ? O2 GOL A 3 >THR~A 120 63.35 7.93 11.54 62.94 9.78 12.58 63.15 8.85 12.06 2 0 16.44 -999 ? O3 GOL A 3 >THR~A 121 60.57 5.53 10.42 58.86 5.67 9.10 59.72 5.60 9.76 2 0 22.20 -999 ? O3 GOL A 3 >GLU~A 122 63.57 2.83 7.22 64.74 3.65 5.61 64.16 3.24 6.42 2 0 24.34 -999 ? O3 GOL A 3 >THR~A 123 65.39 3.20 12.83 66.07 4.77 14.19 65.73 3.98 13.51 2 0 20.94 -999 ? O3 GOL A 3 >THR.A 124 65.45 0.90 15.86 65.86 -1.01 14.93 65.66 -0.05 15.40 2 0 26.65 -999 ? O3 GOL A 3 >ILE.A 125 69.22 3.59 17.31 70.09 4.14 16.31 69.65 3.86 16.81 3 0 22.13 -999 ? O3 GOL A 3 >LEU.A 126 64.80 6.66 18.48 65.90 8.13 17.33 65.35 7.40 17.90 3 0 18.32 -999 ? O3 GOL A 3 >THR~A 127 62.80 5.38 22.15 63.20 6.79 23.80 63.00 6.08 22.97 2 0 18.86 -999 ? N TRS A 1 >GLU~A 128 56.85 4.45 20.65 55.48 3.04 21.36 56.17 3.75 21.01 2 0 22.93 -999 ? C3 TRS A 1 >ALA~A 129 58.57 8.74 22.26 58.60 9.19 23.72 58.58 8.97 22.99 2 0 16.11 -999 ? N TRS A 1 >THR~A 130 61.69 10.20 20.59 63.73 10.48 21.23 62.71 10.34 20.91 2 0 16.12 -999 ? O3 GOL A 3 >GLN~A 131 60.60 6.58 15.67 60.29 4.47 15.46 60.45 5.52 15.56 2 0 21.83 -999 ? O3 GOL A 3 >ASN~A 132 56.30 9.27 18.31 55.59 7.27 17.99 55.95 8.27 18.15 2 0 20.29 -999 ? C3 TRS A 1 >TYR~A 133 58.66 15.21 19.86 57.79 17.77 20.45 58.23 16.49 20.15 3 0 11.49 -999 ? C3 TRS A 1 >TYR~A 134 63.18 13.01 15.87 65.44 13.43 17.39 64.31 13.22 16.63 3 0 12.48 -999 ? O3 GOL A 3 >LEU~A 135 57.46 10.75 12.93 58.38 9.01 11.96 57.92 9.88 12.45 3 0 17.91 -999 ? O3 GOL A 3 >GLY~A 136 55.49 14.64 14.30 56.27 14.74 13.95 55.88 14.69 14.13 1 0 15.07 -999 ? O3 GOL A 3 >GLU~A 137 59.12 17.91 15.73 60.94 18.50 16.64 60.03 18.21 16.19 2 0 8.57 -999 ? O3 GOL A 3 >ALA~A 138 59.02 16.17 10.10 59.87 14.93 9.83 59.45 15.55 9.96 2 0 13.66 -999 ? O3 GOL A 3 >TYR~A 139 54.82 13.01 8.76 55.28 10.42 7.88 55.05 11.71 8.32 3 0 19.13 -999 ? O3 GOL A 3 >GLY~A 140 54.38 18.85 10.19 55.03 18.70 9.68 54.71 18.78 9.94 1 0 14.02 -999 ? C1 GOL A 3 >MET?A 141 57.24 20.79 8.59 61.35 21.66 8.79 59.30 21.23 8.69 2 0 8.74 -999 ? O2 GOL A 3 >ARG~A 142 56.93 15.97 2.99 56.25 13.03 3.11 56.59 14.50 3.05 2 0 20.16 -999 ? O2 GOL A 3 >ALA~A 143 52.93 20.09 5.32 51.93 19.60 6.35 52.43 19.84 5.83 2 0 16.96 -999 ? C1 GOL A 3 >TYR~A 144 55.04 25.36 7.86 55.50 28.11 8.16 55.27 26.74 8.01 3 0 11.30 -999 ? C1 GOL A 3 >LEU~A 145 57.52 23.49 3.14 59.40 24.13 4.05 58.46 23.81 3.59 3 0 13.00 -999 ? C1 GOL A 3 >TYR~A 146 54.18 20.34 0.03 56.00 18.81 -1.41 55.09 19.58 -0.69 3 0 19.54 -999 ? O1 ASO4 A 7 >PHE~A 147 49.17 25.75 4.02 46.85 27.24 4.47 48.01 26.49 4.24 3 0 14.44 -999 ? O3 SO4 A 6 >HIS~A 148 54.62 29.08 3.31 54.74 30.18 5.08 54.68 29.63 4.20 3 0 14.37 -999 ? C1 GOL A 3 >LEU~A 149 54.34 25.17 -2.26 56.48 24.89 -2.47 55.41 25.03 -2.37 3 0 19.30 -999 ? C1 GOL A 3 >LEU~A 150 48.99 25.10 -1.44 46.96 24.43 -1.87 47.98 24.77 -1.66 3 0 13.21 -999 ? O3 SO4 A 6 >ARG~A 151 47.94 29.80 2.30 49.71 30.19 4.74 48.82 29.99 3.52 2 0 14.95 -999 ? O3 SO4 A 6 >SER~A 152 51.71 31.02 -3.45 52.91 31.69 -1.47 52.31 31.35 -2.46 2 0 15.52 -999 ? O1 SO4 A 6 >TRP~A 153 55.10 29.86 -8.07 57.09 30.79 -4.79 56.10 30.33 -6.43 3 0 15.14 -999 ? O3 BGOL A 2 >GLY~A 154 49.11 26.66 -6.63 49.88 26.32 -6.55 49.50 26.49 -6.59 1 0 13.38 -999 ? O3 SO4 A 6 >ASP.A 155 49.38 23.25 -10.09 47.32 23.34 -10.51 48.35 23.30 -10.30 2 0 8.62 -999 ? O1 BSO4 A 7 >VAL.A 156 53.26 22.24 -7.64 53.33 23.34 -5.69 53.30 22.79 -6.67 3 0 14.86 -999 ? O1 ASO4 A 7 >VAL.A 157 55.35 19.07 -7.82 57.08 18.42 -8.98 56.21 18.75 -8.40 3 0 15.81 -999 ? O1 ASO4 A 7 >LEU.A 158 53.34 15.92 -4.75 51.58 16.80 -3.81 52.46 16.36 -4.28 3 0 15.20 -999 ? O1 ASO4 A 7 >TYR.A 159 60.63 15.89 -4.29 63.07 14.52 -4.12 61.85 15.21 -4.21 3 0 21.67 -999 ? O2 GOL A 3 >LEU.A 160 56.66 12.20 -1.37 54.73 13.24 -1.03 55.70 12.72 -1.20 3 0 20.33 -999 ? O1 ASO4 A 7 >ASP.A 161 61.75 10.67 -3.55 60.16 9.55 -4.36 60.95 10.11 -3.95 2 0 22.91 -999 ? O1 ASO4 A 7 >TYR.A 162 65.54 10.49 1.01 66.09 8.03 2.17 65.82 9.26 1.59 3 0 21.30 -999 ? O2 GOL A 3 >THR.A 163 68.39 11.74 -2.71 68.36 13.67 -3.67 68.38 12.70 -3.19 2 0 21.69 -999 ? O2 GOL A 3 >GLY.A 176 55.34 17.67 -13.47 55.35 17.20 -12.81 55.35 17.44 -13.14 1 0 13.59 -999 ? O1 ASO4 A 7 >VAL.A 177 53.03 19.45 -11.06 52.73 21.51 -11.79 52.88 20.48 -11.42 3 0 11.80 -999 ? O1 ASO4 A 7 >SER.A 178 50.04 18.01 -9.19 51.01 16.15 -8.05 50.52 17.08 -8.62 2 0 11.69 -999 ? O1 ASO4 A 7 >PRO~A 179 45.82 18.09 -10.26 47.27 19.40 -9.25 46.55 18.75 -9.75 3 0 7.05 -999 ? O1 ASO4 A 7 >ALA~A 180 46.20 22.22 -6.15 45.59 23.63 -6.23 45.89 22.92 -6.19 2 0 10.70 -999 ? O1 BSO4 A 7 >THR~A 181 43.50 19.78 -4.90 42.01 19.48 -6.40 42.76 19.63 -5.65 2 0 8.23 -999 ? O3 ASO4 A 7 >GLU~A 182 45.56 15.47 -6.74 46.32 14.43 -8.39 45.94 14.95 -7.57 2 0 8.86 -999 ? O1 ASO4 A 7 >VAL~A 183 48.56 19.25 -3.11 49.92 20.85 -3.80 49.24 20.05 -3.45 3 0 13.82 -999 ? O1 BSO4 A 7 >MET?A 184 46.01 19.98 -0.39 44.95 21.69 2.24 45.48 20.83 0.92 2 0 14.43 -999 ? O3 SO4 A 6 >GLU~A 185 44.66 13.85 -0.82 44.40 12.42 -2.45 44.53 13.13 -1.64 2 0 13.30 -999 ? O3 BSO4 A 7 >GLN~A 186 51.40 15.39 0.19 51.53 13.33 0.70 51.47 14.36 0.45 2 0 19.09 -999 ? O1 ASO4 A 7 >ILE~A 187 48.69 20.00 2.86 48.84 21.36 2.73 48.76 20.68 2.79 3 0 17.59 -999 ? O3 SO4 A 6 >LYS~A 188 46.12 16.97 4.96 40.72 19.53 3.06 43.42 18.25 4.01 2 0 15.02 -999 ? O3 SO4 A 6 >LYS~A 189 47.74 13.51 4.90 46.76 10.48 -0.60 47.25 12.00 2.15 2 0 16.48 -999 ? O3 BSO4 A 7 >ASP~A 190 51.91 15.79 5.65 53.05 14.76 4.19 52.48 15.27 4.92 2 0 20.02 -999 ? C1 GOL A 3 >ILE~A 191 47.88 17.91 8.80 47.28 19.15 8.89 47.58 18.53 8.85 3 0 19.99 -999 ? C1 GOL A 3 >GLN~A 192 45.75 11.49 9.68 44.62 10.41 8.22 45.18 10.95 8.95 2 0 23.74 -999 ? O3 ASO4 A 7 >ALA~A 193 50.55 11.74 10.11 51.51 11.48 8.97 51.03 11.61 9.54 2 0 21.22 -999 ? O3 GOL A 3 >SER~A 194 52.05 14.53 12.25 52.73 16.77 12.86 52.39 15.65 12.55 2 0 15.99 -999 ? O3 GOL A 3 >GLU~A 195 46.88 14.59 13.79 45.04 15.56 13.35 45.96 15.07 13.57 2 0 20.88 -999 ? C3 TRS A 1 >ASN~A 196 48.72 10.00 13.93 46.70 9.99 13.29 47.71 9.99 13.61 2 0 23.19 -999 ? C3 TRS A 1 >ALA~A 197 52.79 10.75 15.75 53.91 11.18 14.81 53.35 10.96 15.28 2 0 18.66 -999 ? O3 GOL A 3 >PHE~A 198 53.43 15.77 17.62 55.36 17.44 16.53 54.39 16.60 17.08 3 0 13.80 -999 ? C3 TRS A 1 >GLY~A 199 49.47 12.09 19.99 49.78 12.85 20.00 49.62 12.47 19.99 1 0 16.76 -999 ? O3 TRS A 1 >SER.A 200 47.85 13.93 22.95 45.74 12.86 22.69 46.79 13.39 22.82 2 0 16.85 -999 ? O3 TRS A 1 >ASP.A 201 51.61 14.55 25.89 52.79 15.58 27.33 52.20 15.06 26.61 2 0 9.81 -999 ? O3 TRS A 1 >TYR.A 202 49.08 19.47 22.50 47.16 18.70 20.58 48.12 19.09 21.54 3 0 12.13 -999 ? O3 TRS A 1 >SER.A 203 54.59 19.48 25.58 56.28 17.68 25.45 55.44 18.58 25.51 2 0 7.72 -999 ? C3 TRS A 1 >PHE.A 204 56.15 23.87 23.59 53.90 25.29 22.87 55.03 24.58 23.23 3 0 -4.87 -999 ? C3 TRS A 1s >LYS.A 205 59.65 18.66 24.18 61.97 13.56 22.13 60.81 16.11 23.16 2 0 13.04 -999 ? N TRS A 1 >LEU.A 206 62.64 19.84 20.76 63.59 17.88 20.45 63.11 18.86 20.60 3 0 8.53 -999 ? O3 GOL A 3 >GLY.A 207 61.22 23.95 22.95 60.81 23.52 22.38 61.02 23.73 22.66 1 0 4.92 -999 ? C2 TRS A 1 >ARG.A 208 57.39 28.51 24.21 54.89 27.97 25.95 56.14 28.24 25.08 2 0 -3.96 -999 ? C3 TRS A 1s >HIS.A 209 63.73 28.49 19.76 64.41 30.24 20.71 64.07 29.37 20.24 3 0 -4.76 -999 ? O1 GOL A 3s >PHE.A 210 63.39 22.33 17.88 66.13 22.29 17.33 64.76 22.31 17.60 3 0 -3.77 -999 ? O3 GOL A 3s >TRP.A 211 55.62 20.50 13.95 54.77 23.62 11.71 55.19 22.06 12.83 3 0 10.94 -999 ? C1 GOL A 3 >SER~A 212 55.46 20.66 18.20 54.59 22.69 19.20 55.03 21.68 18.70 2 0 9.12 -999 ? C3 TRS A 1 >ALA~A 213 51.94 19.28 18.41 51.38 18.39 19.51 51.66 18.84 18.96 2 0 11.89 -999 ? C3 TRS A 1 >ALA~A 214 50.44 22.73 18.83 50.61 23.68 20.02 50.52 23.21 19.43 2 0 10.01 -999 ? C3 TRS A 1 >ALA~A 215 52.28 23.93 15.72 53.78 23.89 15.42 53.03 23.91 15.57 2 0 10.99 -999 ? O1 GOL A 3 >THR~A 216 50.66 21.07 13.75 51.00 19.02 13.32 50.83 20.04 13.53 2 0 15.93 -999 ? O1 GOL A 3 >GLN~A 217 46.70 20.49 17.09 45.55 19.17 15.90 46.12 19.83 16.49 2 0 17.38 -999 ? C3 TRS A 1 >MET?A 218 47.75 25.68 14.09 47.33 28.47 16.01 47.54 27.08 15.05 2 0 15.49 -999 ? C3 TRS A 1 >LEU~A 219 49.94 23.76 10.24 50.68 23.44 8.22 50.31 23.60 9.23 3 0 15.63 -999 ? C1 GOL A 3 >LYS~A 220 45.73 22.18 10.53 42.75 17.10 12.87 44.24 19.64 11.70 2 0 21.97 -999 ? C3 TRS A 1 >GLY~A 221 43.39 25.03 11.39 43.97 24.98 10.78 43.68 25.01 11.08 1 0 17.77 -999 ? O3 SO4 A 6 >GLU~A 222 46.78 28.56 9.63 48.53 29.61 9.08 47.66 29.09 9.35 2 0 16.93 -999 ? O1 GOL A 3 >ALA~A 223 44.73 24.39 6.05 45.51 23.07 6.12 45.12 23.73 6.09 2 0 15.78 -999 ? O3 SO4 A 6 >TYR~A 224 41.00 21.14 7.70 41.70 18.45 7.30 41.35 19.80 7.50 3 0 17.38 -999 ? O3 SO4 A 6 >LEU~A 225 40.66 28.36 7.49 39.82 29.34 9.22 40.24 28.85 8.36 3 0 12.81 -999 ? O3 SO4 A 6 >TRP~A 226 43.51 26.76 0.52 44.63 30.46 -0.01 44.07 28.61 0.26 3 0 8.57 -999 ? O3 SO4 A 6 >SER~A 227 40.06 24.15 2.08 39.52 21.74 2.26 39.79 22.95 2.17 2 0 12.51 -999 ? O3 SO4 A 6 >GLY~A 228 36.75 25.32 3.49 37.22 25.75 2.96 36.98 25.53 3.23 1 0 10.20 -999 ? O3 SO4 A 6 >ARG~A 229 35.53 31.74 2.51 33.98 34.37 2.78 34.76 33.06 2.64 2 0 6.43 -999 ? O4 SO4 A 6 >GLN~A 230 40.76 30.29 -0.65 39.85 31.61 -2.05 40.31 30.95 -1.35 2 0 -2.96 -999 ? O3 SO4 A 6s >MET?A 231 38.23 24.94 -2.19 42.15 23.33 -1.73 40.19 24.13 -1.96 2 0 10.54 -999 ? O3 SO4 A 6 >ASN~A 232 33.99 23.90 -2.87 34.01 25.27 -4.49 34.00 24.58 -3.68 2 0 8.20 -999 ? O3 SO4 A 6 >GLY~A 233 34.93 22.54 1.68 34.43 23.20 1.57 34.68 22.87 1.63 1 0 11.66 -999 ? O3 SO4 A 6 >GLY~A 234 32.36 24.61 3.57 32.96 24.18 3.90 32.66 24.39 3.73 1 0 11.92 -999 ? O3 SO4 A 6 >ASN~A 235 29.67 24.11 7.48 28.71 25.89 6.92 29.19 25.00 7.20 2 0 15.25 -999 ? O4 SO4 A 6 >SER~A 236 32.56 20.61 7.69 32.71 19.37 5.64 32.64 19.99 6.67 2 0 16.85 -999 ? O3 SO4 A 6 >ASP~A 237 36.63 22.41 5.67 37.22 20.83 4.40 36.93 21.62 5.03 2 0 14.24 -999 ? O3 SO4 A 6 >TYR~A 238 34.35 26.84 7.65 34.35 28.28 5.27 34.35 27.56 6.46 3 0 11.69 -999 ? O3 SO4 A 6 >THR~A 239 34.41 22.71 12.00 32.62 21.62 12.54 33.52 22.17 12.27 2 0 20.12 -999 ? O3 SO4 A 6 >ILE~A 240 38.15 19.93 10.43 38.46 18.79 9.75 38.30 19.36 10.09 3 0 19.06 -999 ? O3 SO4 A 6 >ALA~A 241 39.55 24.06 11.65 39.39 25.20 10.62 39.47 24.63 11.14 2 0 16.13 -999 ? O3 SO4 A 6 >LYS~A 242 37.73 25.35 14.73 32.09 24.73 16.61 34.91 25.04 15.67 2 0 22.35 -999 ? O3 SO4 A 6 >ASN~A 243 37.94 20.75 16.29 35.84 20.60 16.47 36.89 20.68 16.38 2 0 23.45 -999 ? O3 SO4 A 6 >ALA~A 244 42.19 22.34 15.59 42.74 22.34 14.16 42.46 22.34 14.88 2 0 19.76 -999 ? C3 TRS A 1 >PHE~A 245 42.36 27.52 14.96 43.18 28.22 12.40 42.77 27.87 13.68 3 0 18.66 -999 ? O3 SO4 A 6 >GLU~A 246 38.24 25.11 19.94 37.78 26.60 21.36 38.01 25.85 20.65 2 0 19.79 -999 ? O3 TRS A 1 >ASN~A 247 43.60 20.85 19.46 42.16 19.34 19.36 42.88 20.10 19.41 2 0 17.62 -999 ? O3 TRS A 1 >VAL~A 248 46.19 24.47 20.47 46.92 26.01 19.07 46.55 25.24 19.77 3 0 13.02 -999 ? C3 TRS A 1 >LYS~A 249 44.95 25.44 23.93 39.56 28.70 23.35 42.25 27.07 23.64 2 0 17.79 -999 ? O3 TRS A 1 >LYS~A 250 46.10 22.00 25.18 41.87 19.36 23.49 43.98 20.68 24.33 2 0 16.04 -999 ? O3 TRS A 1 >ALA~A 251 49.64 23.32 25.07 50.40 23.70 23.81 50.02 23.51 24.44 2 0 7.60 -999 ? O3 TRS A 1 >ASP~A 252 52.30 25.33 28.51 52.80 26.71 29.97 52.55 26.02 29.24 2 0 -3.94 -999 ? O3 TRS A 1s >VAL~A 253 50.16 28.83 25.75 49.85 27.81 23.86 50.00 28.32 24.81 3 0 8.07 -999 ? O3 TRS A 1 >GLY~A 254 48.47 32.13 26.50 49.22 32.28 26.09 48.85 32.20 26.29 1 0 10.22 -999 ? O1 TRS A 1 >LEU~A 255 47.55 36.81 25.71 46.22 37.04 23.99 46.88 36.93 24.85 3 0 14.54 -999 ? O1 TRS A 1 >VAL~A 256 51.63 37.87 27.13 53.77 38.12 26.70 52.70 38.00 26.92 3 0 11.44 -999 ? O1 TRS A 1 >THR~A 257 49.61 40.57 28.95 48.41 39.43 30.24 49.01 40.00 29.60 2 0 14.72 -999 ? O1 TRS A 1 >SER~A 258 52.30 42.82 30.35 54.47 41.88 29.68 53.38 42.35 30.02 2 0 14.41 -999 ? O1 TRS A 1 >SER~A 259 52.55 44.57 27.00 54.88 45.28 26.85 53.71 44.93 26.93 2 0 15.14 -999 ? O3 GOL A 5 >PHE~A 260 51.81 44.38 20.87 51.65 43.77 18.19 51.73 44.07 19.53 3 0 13.93 -999 ? O3 GOL A 5 >LYS~A 261 56.21 44.94 23.23 58.39 50.43 23.51 57.30 47.68 23.37 2 0 11.94 -999 ? C3 GOL A 5 >ASP~A 262 56.63 42.06 27.11 57.17 43.73 28.31 56.90 42.90 27.71 2 0 15.98 -999 ? O1 TRS A 1 >ILE~A 263 54.71 39.68 22.21 53.49 39.42 21.60 54.10 39.55 21.90 3 0 14.11 -999 ? O2 TRS A 1 >PHE~A 264 57.07 41.30 19.22 54.48 41.00 18.30 55.77 41.15 18.76 3 0 15.90 -999 ? O1 GOL A 3 >SER~A 265 61.57 41.46 23.13 61.19 41.01 25.41 61.38 41.24 24.27 2 0 13.80 -999 ? O2 TRS A 1 >PHE~A 266 67.52 40.01 22.46 69.91 38.57 22.41 68.72 39.29 22.44 3 0 14.04 -999 ? O1 GOL A 3 >GLU~A 267 66.48 41.32 27.34 68.40 40.25 27.40 67.44 40.78 27.37 2 0 15.73 -999 ? O2 TRS A 1 >ASN~A 268 60.42 38.44 27.03 58.82 37.47 28.04 59.62 37.95 27.53 2 0 9.87 -999 ? O1 TRS A 1 >LYS~A 269 62.12 34.89 24.12 66.86 35.67 20.10 64.49 35.28 22.11 2 0 9.37 -999 ? O1 GOL A 3 >LYS~A 270 60.10 31.67 24.16 64.84 28.14 24.13 62.47 29.90 24.14 2 0 -6.12 -999 ? O2 TRS A 1s >ASN~A 271 57.12 34.73 26.35 56.62 35.51 24.45 56.87 35.12 25.40 2 0 8.87 -999 ? O2 TRS A 1 >GLU~A 273 51.63 35.13 22.24 50.59 36.86 22.30 51.11 36.00 22.27 2 0 13.23 -999 ? O1 TRS A 1 >MET?A 274 54.98 31.46 21.38 56.56 33.97 19.95 55.77 32.72 20.66 2 0 9.88 -999 ? O2 TRS A 1 >ILE~A 275 52.26 28.22 19.02 50.98 27.97 18.78 51.62 28.10 18.90 3 0 10.71 -999 ? C3 TRS A 1 >PHE~A 276 57.17 26.96 15.01 59.40 26.30 13.46 58.28 26.63 14.24 3 0 6.05 -999 ? O1 GOL A 3 >THR~A 277 59.06 30.76 16.89 59.80 31.80 18.67 59.43 31.28 17.78 2 0 -6.46 -999 ? O1 GOL A 3s >ILE~A 278 62.32 31.57 13.38 62.51 30.53 12.48 62.42 31.05 12.93 3 0 -4.34 -999 ? C1 GOL A 3s >HIS~A 279 67.08 30.42 18.62 68.67 31.18 19.76 67.87 30.80 19.19 3 0 -5.65 -999 ? C3 GOL A 3s >ASN~A 280 67.33 35.06 15.17 65.94 34.61 13.62 66.63 34.83 14.40 2 0 7.16 -999 ? C2 GOL A 3 >GLY~A 281 70.74 34.89 18.01 71.01 34.87 17.25 70.88 34.88 17.63 1 0 9.44 -999 ? C2 GOL A 3 >LYS~A 282 74.25 36.17 18.38 78.29 38.47 22.65 76.27 37.32 20.51 2 0 18.10 -999 ? C3 GOL A 3 >ASP~A 283 77.82 33.57 17.57 79.04 35.25 18.05 78.43 34.41 17.81 2 0 15.37 -999 ? C3 GOL A 3 >GLU~A 284 73.35 30.76 17.50 71.78 30.22 18.78 72.57 30.49 18.14 2 0 7.08 -999 ? C3 GOL A 3 >TYR~A 285 70.17 32.79 10.90 69.67 32.74 8.17 69.92 32.77 9.53 3 0 7.67 -999 ? O2 GOL A 3 >GLU~A 286 70.71 39.72 11.62 71.56 41.24 10.45 71.14 40.48 11.04 2 0 15.35 -999 ? O2 GOL A 3 >MET?A 287 66.74 37.84 12.05 63.29 40.37 12.95 65.01 39.10 12.50 2 0 12.80 -999 ? O1 GOL A 3 >TRP~A 288 62.84 37.49 9.31 60.84 40.54 7.90 61.84 39.02 8.61 3 0 13.14 -999 ? C1 GOL A 3 >GLY~A 289 69.42 36.49 7.59 69.05 37.19 7.72 69.24 36.84 7.66 1 0 11.44 -999 ? O2 GOL A 3 >GLY~A 290 69.98 40.25 7.61 69.27 39.97 7.37 69.63 40.11 7.49 1 0 14.82 -999 ? O2 GOL A 3 >TYR~A 291 67.45 40.08 3.18 69.24 39.80 1.04 68.35 39.94 2.11 3 0 17.21 -999 ? O2 GOL A 3 >TYR~A 292 63.86 43.04 10.46 62.13 44.63 11.96 63.00 43.83 11.21 3 0 16.59 -999 ? O1 GOL A 3 >ARG~A 293 71.52 45.45 10.06 73.27 43.85 8.09 72.39 44.65 9.08 2 0 18.86 -999 ? O2 GOL A 3 >MET?A 294 68.53 45.53 5.13 71.81 46.37 5.07 70.17 45.95 5.10 2 0 21.68 -999 ? O2 GOL A 3 >ARG~A 295 65.27 44.33 1.10 68.10 43.91 -0.10 66.68 44.12 0.50 2 0 21.64 -999 ? O2 GOL A 3 >LEU~A 296 62.00 46.59 7.44 60.20 45.64 6.69 61.10 46.11 7.07 3 0 19.00 -999 ? O1 GOL A 5 >ILE~A 297 66.11 48.87 9.75 65.61 48.97 11.08 65.86 48.92 10.41 3 0 18.57 -999 ? O1 GOL A 5 >PRO~A 298 65.35 53.67 10.71 65.95 52.77 8.74 65.65 53.22 9.73 3 0 16.68 -999 ? O1 GOL A 5 >ALA~A 299 69.82 54.55 8.00 70.36 55.30 6.79 70.09 54.92 7.39 2 0 21.46 -999 ? O1 GOL A 5 >GLN~A 300 73.32 55.72 12.99 74.81 54.51 13.92 74.07 55.12 13.45 2 0 23.43 -999 ? O1 GOL A 5 >ASP~A 301 73.52 59.08 8.10 72.40 58.76 6.36 72.96 58.92 7.23 2 0 21.87 -999 ? C1 GOL A 4 >LYS~A 302 69.03 59.89 8.78 69.77 59.79 3.95 69.40 59.84 6.37 2 0 19.56 -999 ? C1 GOL A 4 >MET?A 303 68.15 59.15 12.39 65.49 57.09 12.49 66.82 58.12 12.44 2 0 14.39 -999 ? O1 GOL A 5 >VAL~A 304 71.14 61.17 13.69 73.17 60.45 14.31 72.16 60.81 14.00 3 0 20.35 -999 ? O1 GOL A 5 >ILE~A 306 67.94 63.79 8.14 68.33 64.74 7.13 68.13 64.26 7.64 3 0 15.92 -999 ? C1 GOL A 4 >TYR~A 307 64.45 61.28 10.04 64.41 59.87 7.64 64.43 60.58 8.84 3 0 13.58 -999 ? C3 GOL A 4 >CYH~A 308 63.46 64.66 14.61 61.92 66.91 13.92 62.69 65.79 14.27 2 0 9.53 -999 ? C3 GOL A 4 >ASP~A 309 61.02 63.13 18.42 61.45 64.68 19.79 61.23 63.90 19.10 2 0 11.00 -999 ? O1 GOL A 5 >GLU~A 310 55.88 64.34 19.43 54.15 63.44 20.19 55.02 63.89 19.81 2 0 4.58 -999 ? O2 GOL A 5 >ASN~A 311 59.14 67.61 21.03 57.79 66.61 22.30 58.47 67.11 21.67 2 0 9.70 -999 ? O2 GOL A 5 >GLY~A 312 61.21 68.91 17.01 61.40 68.43 17.62 61.30 68.67 17.32 1 0 10.31 -999 ? O3 GOL A 4 >ASN~A 313 63.92 67.10 20.44 62.95 68.73 21.41 63.44 67.92 20.93 2 0 14.10 -999 ? O3 GOL A 4 >SER~A 314 66.97 65.21 17.64 69.35 64.79 17.14 68.16 65.00 17.39 2 0 17.73 -999 ? C3 GOL A 4 >PHE~A 315 65.53 60.47 16.73 62.82 60.55 16.08 64.17 60.51 16.41 3 0 12.12 -999 ? O1 GOL A 5 >VAL~A 316 71.04 62.03 19.08 72.76 63.22 18.39 71.90 62.63 18.73 3 0 20.07 -999 ? O1 GOL A 5 >GLY~A 317 71.64 60.65 22.55 71.10 60.33 22.07 71.37 60.49 22.31 1 0 20.21 -999 ? O1 GOL A 5 >THR~A 318 68.57 58.38 22.39 67.11 59.50 21.20 67.85 58.94 21.80 2 0 15.44 -999 ? O1 GOL A 5 >PRO~A 319 67.12 54.53 23.81 68.15 55.32 21.99 67.64 54.92 22.90 3 0 17.01 -999 ? O1 GOL A 5 >ASP~A 320 65.57 56.33 18.02 63.79 55.57 18.85 64.68 55.95 18.43 2 0 12.31 -999 ? O1 GOL A 5 >ALA~A 321 70.16 56.75 17.18 71.05 57.76 17.92 70.61 57.25 17.55 2 0 18.97 -999 ? O1 GOL A 5 >GLN~A 322 71.70 52.75 19.79 71.02 51.79 21.57 71.36 52.27 20.68 2 0 20.73 -999 ? O1 GOL A 5 >LEU~A 323 67.72 52.42 14.13 65.99 51.80 15.32 66.85 52.11 14.72 3 0 16.59 -999 ? O1 GOL A 5 >ASN~A 324 72.52 51.34 11.31 73.58 51.89 9.57 73.05 51.62 10.44 2 0 23.99 -999 ? O1 GOL A 5 >GLY~A 325 69.74 49.51 8.09 69.79 50.33 7.93 69.76 49.92 8.01 1 0 22.18 -999 ? O1 GOL A 5 >LEU~A 326 69.15 49.31 3.55 69.86 49.86 1.59 69.50 49.58 2.57 3 0 24.82 -999 ? O1 GOL A 5 >THR~A 327 64.65 50.50 3.78 63.26 51.61 5.02 63.95 51.06 4.40 2 0 18.33 -999 ? O1 GOL A 5 >GLN~A 328 65.56 48.35 -0.49 66.67 46.96 -1.60 66.11 47.66 -1.04 2 0 20.36 -999 ? O1 AGOL A 2 >LEU~A 329 59.35 46.99 2.09 58.67 45.35 0.83 59.01 46.17 1.46 3 0 19.12 -999 ? O1 AGOL A 2 >GLN^A 330 57.91 54.06 3.03 58.74 54.46 4.93 58.33 54.26 3.98 2 0 14.92 -999 ? O1 GOL A 5 >VAL^A 331 54.93 51.45 5.22 54.40 50.86 7.29 54.67 51.15 6.25 3 0 14.04 -999 ? O1 GOL A 5 >ARG~A 332 50.19 52.05 1.48 47.83 51.75 -0.24 49.01 51.90 0.62 2 0 19.16 -999 ? C1 GOL A 4 >ARG~A 333 55.40 59.50 3.34 54.56 60.93 0.80 54.98 60.21 2.07 2 0 10.91 -999 ? C1 GOL A 4 >GLU~A 334 48.41 59.32 3.79 47.20 59.44 2.02 47.81 59.38 2.91 2 0 12.22 -999 ? C1 GOL A 4 >PHE~A 335 48.99 51.95 7.82 48.12 49.80 9.36 48.56 50.87 8.59 3 0 12.69 -999 ? C1 GOL A 5 >TYR~A 336 52.14 56.81 12.17 52.81 57.10 14.86 52.47 56.95 13.52 3 0 -4.56 -999 ? O1 GOL A 5s >PHE~A 337 48.60 60.05 11.61 50.84 61.35 12.59 49.72 60.70 12.10 3 0 5.50 -999 ? C1 GOL A 5 >LYS~A 338 44.79 55.38 10.05 40.68 58.80 9.14 42.73 57.09 9.60 2 0 7.54 -999 ? O1 ASO4 A 8 >GLY~A 339 46.00 52.06 11.50 45.60 52.56 11.98 45.80 52.31 11.74 1 0 9.10 -999 ? O3 ASO4 A 8 >PHE~A 340 47.46 51.00 15.35 49.13 49.09 14.24 48.30 50.04 14.80 3 0 9.24 -999 ? C3 GOL A 5 >ARG~A 341 40.07 53.62 16.36 37.77 54.97 17.92 38.92 54.30 17.14 2 0 3.92 -999 ? O2 ASO4 A 8s >ASN~A 342 43.68 57.43 20.83 44.95 58.72 21.99 44.31 58.08 21.41 2 0 4.64 -999 ? O4 ASO4 A 8s >ASN~A 343 44.83 54.50 24.41 44.93 56.57 24.81 44.88 55.53 24.61 2 0 6.56 -999 ? O3 GOL A 5 >ASP~A 344 45.63 50.59 19.95 46.09 48.66 19.24 45.86 49.63 19.60 2 0 9.58 -999 ? O3 ASO4 A 8 >THR~A 345 49.78 50.13 22.41 49.87 48.99 24.27 49.82 49.56 23.34 2 0 9.69 -999 ? O3 GOL A 5 >ARG~A 346 47.97 45.16 18.69 44.94 45.01 18.22 46.45 45.09 18.45 2 0 12.39 -999 ? O3 ASO4 A 8 >TRP~A 347 50.43 53.98 15.64 47.94 56.85 16.60 49.18 55.42 16.12 3 0 -4.08 -999 ? C3 GOL A 5s >THR~A 348 53.74 52.95 18.72 53.06 54.40 20.11 53.40 53.68 19.41 2 0 4.66 -999 ? C3 GOL A 5 >THR~A 349 55.26 49.53 19.38 55.09 48.00 20.88 55.18 48.76 20.13 2 0 11.23 -999 ? C3 GOL A 5 >SER~A 350 54.82 48.55 15.69 52.83 47.10 15.76 53.83 47.82 15.72 2 0 11.67 -999 ? C3 GOL A 5 >LEU^A 351 54.53 52.45 13.26 53.75 51.51 11.46 54.14 51.98 12.36 3 0 9.12 -999 ? O1 GOL A 5 >LYS^A 352 57.52 55.08 15.02 60.88 56.58 19.59 59.20 55.83 17.31 2 0 9.41 -999 ? O1 GOL A 5 >ALA^A 353 56.69 58.42 13.42 55.48 59.29 13.80 56.09 58.86 13.61 2 0 4.90 -999 ? O1 GOL A 5 >VAL^A 354 59.63 60.53 12.35 61.12 59.16 11.41 60.38 59.84 11.88 3 0 9.92 -999 ? O1 GOL A 5 >TYR^A 355 57.63 64.42 13.45 55.31 63.26 14.48 56.47 63.83 13.97 3 0 5.54 -999 ? O3 GOL A 4 >LYS^A 356 61.56 66.98 10.13 63.82 65.21 4.56 62.69 66.09 7.34 2 0 12.30 -999 ? C1 GOL A 4 >LYS^A 357 62.04 70.44 11.58 64.37 72.18 16.71 63.21 71.31 14.15 2 0 13.80 -999 ? C3 GOL A 4 >ASP~A 358 61.59 73.31 7.76 60.07 74.53 8.37 60.83 73.92 8.06 2 0 9.38 -999 ? O1 GOL A 4 >ALA~A 359 64.88 76.04 9.01 65.76 76.57 7.89 65.32 76.31 8.45 2 0 15.28 -999 ? O1 GOL A 4 >GLN~A 360 61.11 79.03 7.57 62.21 77.77 6.19 61.66 78.40 6.88 2 0 13.26 -999 ? O1 GOL A 4 >GLY~A 361 61.25 75.97 13.01 60.82 75.81 12.36 61.04 75.89 12.69 1 0 11.82 -999 ? O2 GOL A 4 >VAL~A 362 58.19 74.14 11.70 56.61 74.88 10.39 57.40 74.51 11.05 3 0 7.70 -999 ? O2 GOL A 4 >VAL^A 363 57.96 70.46 12.69 58.52 69.62 14.66 58.24 70.04 13.67 3 0 6.68 -999 ? C3 GOL A 4 >SER^A 364 56.13 68.28 10.18 57.20 68.62 8.06 56.67 68.45 9.12 2 0 -4.71 -999 ? O1 GOL A 4s >TYR^A 365 53.86 62.54 9.74 53.65 59.83 9.14 53.76 61.18 9.44 3 0 -6.24 -999 ? C3 GOL A 4s >PHE^A 366 60.02 62.88 6.47 61.55 62.49 4.18 60.79 62.69 5.32 3 0 10.29 -999 ? C1 GOL A 4 >GLY^A 367 56.86 59.17 7.74 57.22 59.36 8.47 57.04 59.27 8.11 1 0 9.58 -999 ? C3 GOL A 4 >PRO^A 368 55.40 55.11 8.12 56.81 56.45 9.22 56.10 55.78 8.67 3 0 10.21 -999 ? O1 GOL A 5 >ILE^A 369 61.10 54.01 11.13 61.98 54.84 11.86 61.54 54.43 11.50 3 0 12.12 -999 ? O1 GOL A 5 >THR^A 370 59.41 49.84 11.18 59.75 48.21 9.83 59.58 49.02 10.51 2 0 15.44 -999 ? O1 GOL A 5 >TYR~A 371 59.68 51.44 16.59 61.06 52.98 18.40 60.37 52.21 17.49 3 0 10.87 -999 ? O1 GOL A 5 >LYS~A 372 58.20 46.05 16.14 53.44 42.77 14.77 55.82 44.41 15.45 2 0 16.13 -999 ? C3 GOL A 5 >PHE~A 373 60.72 42.15 15.03 58.64 40.35 14.66 59.68 41.25 14.85 3 0 14.06 -999 ? O1 GOL A 3 >GLN~A 374 62.25 47.65 19.62 62.75 49.56 18.83 62.50 48.61 19.22 2 0 14.47 -999 ? O1 GOL A 5 >GLY~A 375 66.80 43.65 18.70 66.46 44.10 19.31 66.63 43.87 19.01 1 0 16.27 -999 ? O1 GOL A 3 >THR~A 376 69.55 44.22 21.24 70.70 42.54 22.03 70.12 43.38 21.63 2 0 17.30 -999 ? O1 GOL A 3 >MET?A 377 72.54 46.38 21.83 73.12 49.22 20.21 72.83 47.80 21.02 2 0 23.44 -999 ? O1 GOL A 5 >LEU~A 378 76.30 43.54 21.18 75.39 41.69 20.45 75.85 42.62 20.82 3 0 19.11 -999 ? C2 GOL A 3 >GLU~A 379 77.64 45.34 27.10 77.59 43.90 28.73 77.61 44.62 27.91 2 0 24.33 -999 ? C3 GOL A 3 >GLY~A 380 80.92 47.67 22.54 80.18 47.73 22.36 80.55 47.70 22.45 1 0 26.34 -999 ? C2 GOL A 3 >GLY~A 381 78.64 48.15 19.53 78.69 48.71 20.11 78.66 48.43 19.82 1 0 -24.72 -999 ? C2 GOL A 3s >SER~A 382 77.45 51.30 17.83 78.62 51.64 15.72 78.03 51.47 16.77 2 0 -27.26 -999 ? C2 GOL A 3s >THR~A 383 74.40 49.94 15.98 75.18 49.78 14.00 74.79 49.86 14.99 2 0 -24.10 -999 ? C2 GOL A 3s >ARG~A 384 69.07 47.82 19.17 66.98 50.08 19.47 68.02 48.95 19.32 2 0 17.59 -999 ? O1 GOL A 5 >SER~A 385 71.71 44.06 16.40 74.00 43.76 17.17 72.85 43.91 16.78 2 0 18.31 -999 ? C2 GOL A 3 >PHE~A 386 67.72 44.49 13.65 67.24 47.24 13.84 67.48 45.87 13.75 3 0 18.41 -999 ? O1 GOL A 3 >LEU~A 387 69.93 39.15 17.74 72.00 39.09 17.04 70.96 39.12 17.39 3 0 12.96 -999 ? C2 GOL A 3 >ASP~A 388 63.91 39.80 17.56 64.03 41.59 18.58 63.97 40.69 18.07 2 0 14.00 -999 ? O1 GOL A 3 >ASP~A 389 62.70 34.65 18.45 64.09 33.52 19.55 63.40 34.08 19.00 2 0 6.81 -999 ? O1 GOL A 3 >PHE^A 390 60.17 35.99 12.10 58.19 36.88 10.37 59.18 36.43 11.23 3 0 10.78 -999 ? O1 GOL A 3 >PRO^A 391 57.21 36.38 16.86 57.94 34.78 15.45 57.57 35.58 16.15 3 0 10.04 -999 ? O1 GOL A 3 >ILE^A 392 56.16 30.64 12.70 56.43 30.80 11.30 56.29 30.72 12.00 3 0 9.02 -999 ? O1 GOL A 3 >TYR^A 393 51.84 28.97 13.98 51.23 27.83 11.49 51.54 28.40 12.73 3 0 12.84 -999 ? O1 GOL A 3 >ARG^A 394 53.18 36.58 18.39 51.19 38.89 17.96 52.18 37.74 18.17 2 0 16.63 -999 ? O2 TRS A 1 >TYR~A 395 47.37 31.96 22.83 45.00 30.93 23.90 46.18 31.44 23.37 3 0 13.09 -999 ? O1 TRS A 1 >ALA~A 396 46.90 35.77 19.46 47.42 37.20 19.35 47.16 36.49 19.41 2 0 16.82 -999 ? O1 TRS A 1 >ASP~A 397 48.29 33.61 15.35 48.21 33.18 13.31 48.25 33.40 14.33 2 0 16.84 -999 ? O1 GOL A 3 >CYH~A 398 45.23 31.01 17.50 44.54 29.07 19.41 44.89 30.04 18.46 2 0 15.40 -999 ? C3 TRS A 1 >LEU~A 399 42.71 34.29 20.12 42.72 33.77 22.22 42.72 34.03 21.17 3 0 17.79 -999 ? O1 TRS A 1 >LEU~A 400 42.78 36.48 15.38 42.72 38.45 16.35 42.75 37.46 15.86 3 0 19.55 -999 ? O3 ASO4 A 8 >GLN~A 401 44.11 32.26 12.40 45.18 31.31 10.84 44.64 31.79 11.63 2 0 16.38 -999 ? O3 SO4 A 6 >LEU~A 402 39.80 30.30 17.46 38.60 28.96 18.69 39.20 29.63 18.07 3 0 20.55 -999 ? O3 TRS A 1 >ALA~A 403 37.38 33.71 15.73 37.87 35.14 16.08 37.62 34.42 15.91 2 0 19.42 -999 ? O4 SO4 A 6 >MET?A 404 37.43 33.41 11.93 40.27 35.22 9.06 38.85 34.32 10.49 2 0 12.99 -999 ? O4 SO4 A 6 >ALA~A 405 36.44 29.73 11.97 37.22 28.59 12.62 36.83 29.16 12.30 2 0 16.70 -999 ? O3 SO4 A 6 >LYS~A 406 33.62 30.60 14.36 34.48 30.47 20.67 34.05 30.54 17.51 2 0 23.74 -999 ? O3 TRS A 1 >VAL~A 407 32.33 33.45 12.18 32.77 35.58 11.89 32.55 34.51 12.04 3 0 15.72 -999 ? O4 SO4 A 6 >LEU~A 408 33.66 30.69 8.43 34.97 31.77 7.09 34.32 31.23 7.76 3 0 11.62 -999 ? O4 SO4 A 6 >LEU~A 409 30.83 27.89 12.12 31.83 25.99 11.74 31.33 26.94 11.93 3 0 17.62 -999 ? O4 SO4 A 6 >GLY~A 410 27.86 31.54 12.21 28.45 31.27 12.68 28.16 31.40 12.45 1 0 17.81 -999 ? O4 SO4 A 6 >GLU~A 411 29.24 29.00 16.23 30.28 27.18 16.24 29.76 28.09 16.23 2 0 21.62 -999 ? O4 SO4 A 6 >ASP~A 412 29.27 34.60 19.34 29.72 36.37 20.36 29.50 35.49 19.85 2 0 23.75 -999 ? O3 ASO4 A 8 >PRO~A 413 33.08 37.07 16.23 33.01 35.50 17.83 33.05 36.28 17.03 3 0 20.61 -999 ? O4 SO4 A 6 >THR~A 414 33.39 38.27 20.63 31.71 39.44 21.39 32.55 38.86 21.01 2 0 20.29 -999 ? O3 ASO4 A 8 >GLU~A 415 33.84 35.79 25.05 33.94 37.75 26.02 33.89 36.77 25.53 2 0 22.15 -999 ? O3 ASO4 A 8 >GLU~A 416 38.31 33.59 20.12 36.35 32.95 20.47 37.33 33.27 20.30 2 0 22.89 -999 ? O3 TRS A 1 >ILE~A 417 37.38 40.09 18.60 36.84 40.59 17.39 37.11 40.34 17.99 3 0 17.09 -999 ? O3 ASO4 A 8 >ASN~A 418 36.83 41.40 23.64 35.53 42.79 22.70 36.18 42.09 23.17 2 0 16.06 -999 ? O3 ASO4 A 8 >ALA~A 419 40.85 39.03 24.52 41.01 37.51 24.49 40.93 38.27 24.51 2 0 19.57 -999 ? O1 TRS A 1 >VAL~A 420 43.25 40.36 21.86 43.97 39.57 19.98 43.61 39.96 20.92 3 0 17.36 -999 ? O3 ASO4 A 8 >ARG~A 421 38.90 44.97 19.93 37.14 45.69 17.54 38.02 45.33 18.73 2 0 11.98 -999 ? O3 ASO4 A 8 >GLU~A 422 41.64 43.31 28.33 40.46 42.23 29.75 41.05 42.77 29.04 2 0 18.99 -999 ? O3 ASO4 A 8 >ARG~A 423 48.78 41.96 24.37 49.28 39.38 22.81 49.03 40.67 23.59 2 0 15.49 -999 ? O1 TRS A 1 >ALA~A 424 46.42 45.74 23.14 45.76 45.82 21.76 46.09 45.78 22.45 2 0 12.56 -999 ? O3 ASO4 A 8 >TYR~A 425 42.83 49.27 23.70 41.88 49.81 21.10 42.36 49.54 22.40 3 0 8.76 -999 ? O3 ASO4 A 8 >GLY~A 426 45.53 47.02 28.57 44.78 47.14 28.20 45.16 47.08 28.39 1 0 14.18 -999 ? O3 GOL A 5 >SER~A 427 42.82 45.98 30.94 43.26 43.68 31.60 43.04 44.83 31.27 2 0 19.15 -999 ? O3 GOL A 5 >LYS~A 428 42.55 49.33 32.71 43.40 52.81 36.82 42.98 51.07 34.76 2 0 18.33 -999 ? O3 GOL A 5 >TYR~A 429 42.47 52.78 27.57 41.51 54.68 25.75 41.99 53.73 26.66 3 0 9.44 -999 ? O4 ASO4 A 8 >PHE~A 430 39.43 46.33 26.96 37.59 44.66 25.68 38.51 45.49 26.32 3 0 14.57 -999 ? O3 ASO4 A 8 >ASN~A 431 37.85 47.71 32.18 38.27 45.58 32.11 38.06 46.64 32.15 2 0 18.58 -999 ? O3 ASO4 A 8 >GLU~A 432 38.73 53.05 32.67 40.75 54.13 32.85 39.74 53.59 32.76 2 0 14.84 -999 ? O4 ASO4 A 8 >HIS~A 433 38.13 54.21 27.14 38.75 55.96 28.11 38.44 55.09 27.63 3 0 10.09 -999 ? O4 ASO4 A 8 >LYS~A 434 34.43 49.31 26.07 33.96 44.88 30.56 34.19 47.10 28.31 2 0 19.10 -999 ? O3 ASO4 A 8 >ALA~A 435 31.73 51.45 24.47 30.84 52.47 25.19 31.29 51.96 24.83 2 0 12.89 -999 ? O2 ASO4 A 8 >GLU~A 436 34.32 55.22 23.08 34.05 55.10 25.17 34.19 55.16 24.13 2 0 9.77 -999 ? O2 ASO4 A 8 >ILE~A 437 38.36 50.69 21.72 38.64 50.84 22.45 38.50 50.77 22.08 3 0 8.06 -999 ? O3 ASO4 A 8 >ALA~A 438 35.61 46.76 22.57 34.87 46.35 23.85 35.24 46.56 23.21 2 0 13.83 -999 ? O3 ASO4 A 8 >TYR~A 439 33.77 42.65 18.25 32.17 41.54 16.25 32.97 42.09 17.25 3 0 17.03 -999 ? O3 ASO4 A 8 >PRO~A 440 29.35 44.79 18.89 31.58 45.15 18.97 30.47 44.97 18.93 3 0 16.21 -999 ? O3 ASO4 A 8 >ASN~A 441 31.64 49.43 20.64 30.23 48.22 21.62 30.93 48.83 21.13 2 0 14.36 -999 ? O2 ASO4 A 8 >ASP~A 442 36.28 49.40 17.38 37.95 50.37 16.59 37.11 49.88 16.98 2 0 7.45 -999 ? O3 ASO4 A 8 >ASN~A 443 31.56 52.05 15.08 31.05 50.01 15.21 31.31 51.03 15.14 2 0 12.27 -999 ? O2 ASO4 A 8 >ASP~A 444 35.53 56.39 15.85 35.62 58.47 15.84 35.57 57.43 15.84 2 0 4.41 -999 ? O2 ASO4 A 8 >PRO~A 445 30.99 57.93 13.06 33.16 57.50 12.73 32.08 57.71 12.89 3 0 8.99 -999 ? O2 ASO4 A 8 >GLU~A 446 37.60 62.06 12.23 38.20 63.62 13.50 37.90 62.84 12.87 2 0 6.69 -999 ? O1 ASO4 A 8 >PHE~A 447 40.04 55.65 13.30 42.26 54.01 12.94 41.15 54.83 13.12 3 0 5.01 -999 ? O3 ASO4 A 8 >TYR~A 448 36.59 53.15 11.05 37.76 51.60 13.05 37.18 52.37 12.05 3 0 8.37 -999 ? O3 ASO4 A 8 >THR~A 449 36.51 57.94 7.08 35.30 59.71 7.02 35.90 58.82 7.05 2 0 11.55 -999 ? O1 ASO4 A 8 >ASP~A 450 39.61 59.35 4.15 38.29 60.70 3.22 38.95 60.02 3.68 2 0 13.94 -999 ? O1 ASO4 A 8 >ASN~A 451 40.12 54.40 7.11 41.53 53.23 8.14 40.82 53.82 7.62 2 0 10.15 -999 ? O1 ASO4 A 8 >LYS~A 452 41.34 52.32 2.87 44.80 55.56 0.97 43.07 53.94 1.92 2 0 16.28 -999 ? O1 ASO4 A 8 >TRP~A 453 46.15 49.94 4.62 46.23 53.83 4.38 46.19 51.88 4.50 3 0 14.67 -999 ? O1 ASO4 A 8 >MET?A 454 39.91 48.74 7.45 42.07 50.05 10.91 40.99 49.39 9.18 2 0 9.65 -999 ? O3 ASO4 A 8 >LYS~A 455 36.31 49.27 8.34 36.75 47.88 3.54 36.53 48.58 5.93 2 0 15.08 -999 ? O4 SO4 A 6 >PRO~A 456 33.24 51.76 10.18 34.52 49.99 10.75 33.88 50.88 10.47 3 0 12.00 -999 ? O2 ASO4 A 8 >ASP~A 457 33.15 46.79 14.95 34.97 46.67 15.99 34.06 46.73 15.47 2 0 12.18 -999 ? O3 ASO4 A 8 >ASN~A 458 28.79 48.68 12.48 29.41 50.44 11.51 29.10 49.56 12.00 2 0 14.39 -999 ? O2 ASO4 A 8 >ALA~A 459 30.84 46.34 8.69 32.05 46.85 7.96 31.44 46.60 8.33 2 0 16.82 -999 ? O3 ASO4 A 8 >GLY~A 460 30.70 42.81 10.02 31.37 43.19 10.27 31.03 43.00 10.15 1 0 16.63 -999 ? O4 SO4 A 6 >ALA~A 461 32.67 40.19 11.94 32.01 38.99 12.56 32.34 39.59 12.25 2 0 16.98 -999 ? O4 SO4 A 6 >LEU~A 462 34.51 38.55 7.67 34.20 36.43 7.26 34.36 37.49 7.47 3 0 11.30 -999 ? O4 SO4 A 6 >GLU~A 463 34.83 43.76 6.47 36.34 44.42 5.15 35.59 44.09 5.81 2 0 13.06 -999 ? O4 SO4 A 6 >ALA~A 464 36.56 43.14 12.18 35.53 43.00 13.33 36.04 43.07 12.75 2 0 15.69 -999 ? O3 ASO4 A 8 >ILE~A 465 38.43 38.63 12.16 38.15 37.35 12.64 38.29 37.99 12.40 3 0 16.19 -999 ? O4 SO4 A 6 >LEU~A 466 40.28 41.68 7.85 40.21 40.36 6.14 40.24 41.02 6.99 3 0 12.84 -999 ? O4 SO4 A 6 >LYS~A 467 41.26 44.66 11.01 37.11 48.24 13.40 39.19 46.45 12.21 2 0 10.56 -999 ? O3 ASO4 A 8 >GLU~A 468 42.00 42.00 16.53 41.78 43.87 17.50 41.89 42.94 17.01 2 0 13.01 -999 ? O3 ASO4 A 8 >ARG~A 469 43.73 37.30 11.09 46.01 35.38 11.73 44.87 36.34 11.41 2 0 17.72 -999 ? O3 SO4 A 6 >LEU~A 470 45.40 44.80 9.67 46.31 46.25 8.33 45.86 45.53 9.00 3 0 14.97 -999 ? O3 ASO4 A 8 >ARG~A 471 43.72 47.71 15.00 41.31 49.62 14.92 42.51 48.66 14.96 2 0 7.77 -999 ? O3 ASO4 A 8 >GLU~A 472 47.86 40.37 16.86 48.12 41.07 18.84 47.99 40.72 17.85 2 0 16.85 -999 ? O3 GOL A 5 >PHE~A 473 49.39 38.91 13.21 48.35 37.19 15.12 48.87 38.05 14.16 3 0 18.30 -999 ? O1 GOL A 3 >MET?A 474 52.53 43.88 11.09 51.64 48.06 11.45 52.08 45.97 11.27 2 0 12.60 -999 ? C3 GOL A 5 >PHE~A 475 56.72 44.84 10.51 56.16 47.55 10.15 56.44 46.20 10.33 3 0 15.50 -999 ? O1 GOL A 5 >GLU~A 476 54.79 39.25 13.26 53.68 38.97 15.01 54.23 39.11 14.14 2 0 15.17 -999 ? O1 GOL A 3 >GLY~A 477 53.79 37.77 7.28 53.20 37.93 7.78 53.50 37.85 7.53 1 0 16.45 -999 ? C1 GOL A 3 >LYS~A 478 49.98 37.52 7.59 51.94 33.61 10.82 50.96 35.57 9.21 2 0 14.23 -999 ? O1 GOL A 3 >ARG~A 479 46.15 42.82 5.71 43.64 44.58 5.74 44.89 43.70 5.73 2 0 15.47 -999 ? O4 SO4 A 6 >TRP~A 480 49.81 36.96 -0.30 47.90 38.87 -3.11 48.85 37.92 -1.70 3 0 11.79 -999 ? O1 SO4 A 6 >TYR~A 481 49.46 33.88 3.42 51.58 32.45 2.27 50.52 33.17 2.85 3 0 14.50 -999 ? O3 SO4 A 6 >ASP~A 482 44.49 38.02 6.28 45.50 37.76 8.09 45.00 37.89 7.19 2 0 15.04 -999 ? O4 SO4 A 6 >ILE~A 483 43.19 39.99 1.82 44.01 41.22 1.78 43.60 40.60 1.80 3 0 10.62 -999 ? O1 SO4 A 6 >ARG~A 484 45.62 35.49 -2.67 45.27 32.58 -3.69 45.44 34.04 -3.18 2 0 7.59 -999 ? O1 SO4 A 6 >LEU~A 485 42.13 33.11 3.80 41.22 31.57 5.07 41.68 32.34 4.44 3 0 9.03 -999 ? O3 SO4 A 6 >LEU~A 486 38.38 36.47 3.18 37.79 36.19 5.30 38.09 36.33 4.24 3 0 7.95 -999 ? O4 SO4 A 6 >GLY~A 487 38.79 35.68 -1.49 39.02 36.38 -1.16 38.90 36.03 -1.32 1 0 -3.37 -999 ? O4 SO4 A 6s >TRP~A 488 37.24 39.64 -7.26 40.74 41.22 -7.99 38.99 40.43 -7.62 3 0 -6.62 -999 ? O1 SO4 A 6s >ASP~A 489 35.08 40.41 -2.34 33.64 39.72 -3.74 34.36 40.07 -3.04 2 0 5.91 -999 ? O4 SO4 A 6 >TYR~A 490 37.58 40.02 1.85 35.01 39.67 2.91 36.30 39.85 2.38 3 0 7.82 -999 ? O4 SO4 A 6 >VAL~A 491 42.02 40.88 -2.12 43.10 39.30 -3.18 42.56 40.09 -2.65 3 0 7.54 -999 ? O1 SO4 A 6 >HIS~A 492 39.28 44.45 -6.33 39.18 45.92 -7.82 39.23 45.18 -7.08 3 0 10.98 -999 ? O1 SO4 A 6 >GLN~A 493 37.40 45.46 -0.43 36.23 45.03 1.29 36.81 45.24 0.43 2 0 11.54 -999 ? O4 SO4 A 6 >TYR~A 494 41.74 45.17 2.35 39.62 45.91 3.96 40.68 45.54 3.16 3 0 13.59 -999 ? O4 SO4 A 6 >SER~A 495 45.62 45.18 -2.61 45.44 42.97 -3.70 45.53 44.07 -3.15 2 0 11.32 -999 ? O1 SO4 A 6 >SER~A 496 46.40 46.10 -6.21 48.75 46.53 -6.18 47.58 46.31 -6.19 2 0 12.03 -999 ? O1 AGOL A 2 >ALA~A 497 46.49 42.44 -7.29 46.46 41.23 -6.36 46.47 41.83 -6.83 2 0 10.90 -999 ? O1 SO4 A 6 >GLU~A 498 45.88 42.77 -12.16 46.88 42.82 -14.02 46.38 42.79 -13.09 2 0 6.92 -999 ? C1 AGOL A 2 >GLN~A 499 40.16 37.29 -9.77 38.06 37.36 -9.77 39.11 37.32 -9.77 2 0 5.68 -999 ? O1 SO4 A 6 >SER~A 500 44.19 36.36 -12.85 44.96 37.88 -14.58 44.57 37.12 -13.72 2 0 9.26 -999 ? C1 AGOL A 2 >ARG~A 501 49.50 38.85 -13.68 51.16 39.42 -16.17 50.33 39.13 -14.93 2 0 -3.10 -999 ? O1 BGOL A 2s >LEU~A 502 45.53 35.41 -6.80 43.83 36.75 -6.51 44.68 36.08 -6.66 3 0 7.08 -999 ? O1 SO4 A 6 >LEU~A 503 49.41 31.93 -8.27 48.18 30.28 -7.66 48.80 31.10 -7.97 3 0 11.71 -999 ? O1 SO4 A 6 >TRP~A 504 52.89 34.34 -4.96 55.68 36.83 -3.78 54.28 35.59 -4.37 3 0 13.72 -999 ? O1 BGOL A 2 >PRO~A 505 55.91 35.74 -11.17 54.81 33.78 -10.87 55.36 34.76 -11.02 3 0 8.80 -999 ? O3 BGOL A 2 >ILE~A 506 57.59 29.53 -12.50 57.36 28.16 -12.34 57.47 28.85 -12.42 3 0 12.30 -999 ? O3 AGOL A 2 >ASP~A 507 62.46 32.66 -12.26 63.25 30.97 -11.30 62.85 31.82 -11.78 2 0 13.83 -999 ? O3 BGOL A 2 >ALA~A 508 63.01 31.18 -16.37 63.55 32.14 -17.42 63.28 31.66 -16.89 2 0 11.32 -999 ? O3 BGOL A 2 >GLY~A 509 65.91 29.56 -14.53 65.08 29.39 -14.51 65.49 29.48 -14.52 1 0 15.25 -999 ? O3 BGOL A 2 >THR~A 510 63.44 27.24 -12.79 62.43 27.44 -10.89 62.93 27.34 -11.84 2 0 16.04 -999 ? O3 BGOL A 2 >LEU~A 511 60.59 27.64 -16.76 58.56 28.36 -16.37 59.58 28.00 -16.56 3 0 12.22 -999 ? O3 AGOL A 2 >THR~A 512 64.29 25.73 -18.12 65.29 27.51 -18.80 64.79 26.62 -18.46 2 0 15.71 -999 ? O3 AGOL A 2 >ASN~A 513 66.03 23.69 -14.02 67.15 22.18 -13.07 66.59 22.93 -13.54 2 0 21.78 -999 ? O3 AGOL A 2 >ASN~A 514 61.79 21.11 -14.30 60.36 19.52 -14.14 61.08 20.31 -14.22 2 0 18.57 -999 ? O1 ASO4 A 7 >SER~A 515 60.83 21.04 -19.05 61.29 18.89 -20.09 61.06 19.97 -19.57 2 0 20.10 -999 ? O1 ASO4 A 7 >ALA~A 516 57.66 19.52 -17.57 57.57 18.33 -16.61 57.62 18.93 -17.09 2 0 15.80 -999 ? O1 ASO4 A 7 >LEU~A 517 57.78 23.57 -14.84 58.20 23.13 -12.81 57.99 23.35 -13.83 3 0 16.67 -999 ? O3 AGOL A 2 >GLN~A 519 54.22 31.55 -16.67 55.79 31.93 -15.27 55.01 31.74 -15.97 2 0 7.92 -999 ? O3 AGOL A 2 >THR~A 520 51.79 29.86 -13.62 51.99 30.67 -11.64 51.89 30.26 -12.63 2 0 11.18 -999 ? O3 AGOL A 2 >PRO~A 521 47.78 28.27 -14.54 48.93 30.15 -14.81 48.36 29.21 -14.68 3 0 11.96 -999 ? C3 AGOL A 2 >GLY~A 522 47.82 34.13 -15.73 48.51 33.83 -15.95 48.16 33.98 -15.84 1 0 8.07 -999 ? C3 AGOL A 2 >TYR~A 523 52.10 35.24 -13.76 51.63 36.49 -11.28 51.87 35.86 -12.52 3 0 7.12 -999 ? C3 AGOL A 2 >GLU~A 524 50.67 31.34 -19.92 49.02 31.33 -18.59 49.85 31.33 -19.26 2 0 9.13 -999 ? C3 AGOL A 2