REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 06-FEB-09 3G6I COMPND PUTATIVE OUTER MEMBRANE PROTEIN, PART OF CARBOHYDRA COMPND 3 BINDING COMPLEX; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: UNP RESIDUES 20-222; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 STRAIN: VPI-5482 / DSM 2079 / NCTC 10582 / E50; SOURCE 5 ATCC: 29148; SOURCE 6 GENE: BT_1022, NP_809935.1; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 135 8 HET MSE A 150 18 HET MSE A 174 8 HET PEG A 1 7 HET PEG A 2 7 HET SO4 A 3 5 SITE 1 AC1 3 TYR A 144 GLU A 156 VAL A 160 SITE 1 AC2 3 LYS A 84 GLU A 156 GLU A 157 SITE 1 AC3 6 ARG A 39 ASN A 178 SER A 179 HOH A 284 >ALA.A 20 28.32 11.82 41.80 29.44 11.01 41.18 28.88 11.42 41.49 2 0 26.20 -999 ? O2 SO4 A 3 >VAL.A 21 30.08 13.55 44.74 29.52 14.01 46.81 29.80 13.78 45.78 3 0 22.00 -999 ? O2 SO4 A 3 >ASP.A 22 34.25 15.00 42.77 33.44 14.69 40.83 33.85 14.84 41.80 2 0 24.84 -999 ? O2 SO4 A 3 >LEU.A 23 37.26 12.25 46.55 38.29 11.53 48.29 37.78 11.89 47.42 3 0 17.24 -999 ? O2 SO4 A 3 >ASN.A 24 37.78 18.07 47.67 38.94 19.87 47.56 38.36 18.97 47.61 2 0 18.15 -999 ? O2 SO4 A 3 >LYS.A 25 41.79 15.29 46.74 41.37 11.70 42.65 41.58 13.49 44.69 2 0 21.30 -999 ? O1 SO4 A 3 >GLU.A 26 41.79 18.10 42.55 40.08 18.08 43.85 40.93 18.09 43.20 2 0 20.90 -999 ? O1 SO4 A 3 >ASN.A 27 47.06 20.17 45.20 46.70 20.78 43.20 46.88 20.47 44.20 2 0 22.05 -999 ? O1 SO4 A 3 >ARG.A 28 43.34 17.17 50.23 42.11 19.86 51.09 42.72 18.51 50.66 2 0 14.48 -999 ? O1 SO4 A 3 >ASP~A 29 50.22 14.50 51.46 51.33 12.79 52.02 50.77 13.65 51.74 2 0 13.68 -999 ? O1 SO4 A 3 >PRO~A 30 50.05 11.09 47.28 48.80 11.48 49.08 49.43 11.28 48.18 3 0 16.48 -999 ? O1 SO4 A 3 >TYR~A 32 45.99 14.30 54.70 43.86 15.75 55.78 44.93 15.02 55.24 3 0 8.72 -999 ? O1 SO4 A 3 >VAL~A 33 44.13 11.39 51.40 43.78 12.03 49.34 43.96 11.71 50.37 3 0 13.42 -999 ? O1 SO4 A 3 >GLU~A 34 45.14 5.25 51.83 46.82 3.93 51.95 45.98 4.59 51.89 2 0 15.04 -999 ? O3 SO4 A 3 >SER~A 35 44.07 8.15 55.80 44.85 10.40 56.58 44.46 9.27 56.19 2 0 7.65 -999 ? O1 SO4 A 3 >ILE~A 36 40.83 11.73 54.88 40.42 12.45 56.10 40.63 12.09 55.49 3 0 8.77 -999 ? O2 SO4 A 3 >VAL~A 37 39.28 7.94 52.85 39.43 7.53 50.69 39.36 7.74 51.77 3 0 13.68 -999 ? O2 SO4 A 3 >ASN~A 38 41.17 4.31 55.56 40.94 2.71 56.92 41.05 3.51 56.24 2 0 11.66 -999 ? O3 SO4 A 3 >ARG~A 39 39.27 9.15 60.92 41.47 11.26 61.09 40.37 10.21 61.00 2 0 -3.54 -999 ? O2 SO4 A 3s >SER~A 40 35.39 7.93 56.22 36.17 10.10 55.36 35.78 9.01 55.79 2 0 10.88 -999 ? O2 SO4 A 3 >GLN~A 41 35.41 2.37 53.33 33.91 2.80 51.88 34.66 2.59 52.60 2 0 17.86 -999 ? O2 SO4 A 3 >LYS~A 42 34.80 2.89 58.30 40.04 1.20 58.54 37.42 2.05 58.42 2 0 12.09 -999 ? O3 SO4 A 3 >ILE~A 43 32.17 6.87 59.41 32.24 8.13 59.97 32.21 7.50 59.69 3 0 12.04 -999 ? O2 SO4 A 3 >VAL~A 44 29.98 4.50 56.30 29.81 5.38 54.29 29.90 4.94 55.30 3 0 16.98 -999 ? O2 SO4 A 3 >ASP~A 45 31.79 -0.03 57.01 33.07 -0.07 55.35 32.43 -0.05 56.18 2 0 17.76 -999 ? O3 SO4 A 3 >LYS~A 46 28.75 0.93 60.14 29.34 2.24 66.31 29.04 1.59 63.22 2 0 15.37 -999 ? O4 PEG A 1 >LEU~A 47 25.55 3.58 57.50 25.74 5.67 58.09 25.64 4.63 57.79 3 0 19.03 -999 ? O4 PEG A 1 >GLY~A 48 25.17 -0.92 56.44 24.98 -0.16 56.26 25.08 -0.54 56.35 1 0 21.93 -999 ? O4 PEG A 1 >LEU.A 49 24.39 2.22 52.78 24.14 4.22 53.55 24.27 3.22 53.17 3 0 22.99 -999 ? O2 SO4 A 3 >THR.A 50 22.32 -1.40 50.74 20.30 -1.84 51.43 21.31 -1.62 51.09 2 0 25.84 -999 ? O4 PEG A 1 >ASP~A 51 22.09 2.07 47.36 22.42 2.82 45.38 22.25 2.44 46.37 2 0 28.92 -999 ? O2 SO4 A 3 >ALA~A 52 26.79 0.80 46.97 27.56 -0.37 46.32 27.18 0.22 46.64 2 0 26.51 -999 ? O2 SO4 A 3 >VAL~A 54 25.01 5.95 47.56 22.90 6.16 48.28 23.96 6.06 47.92 3 0 25.19 -999 ? O2 SO4 A 3 >ALA~A 55 27.58 4.57 50.06 27.88 3.09 50.42 27.73 3.83 50.24 2 0 22.00 -999 ? O2 SO4 A 3 >GLU~A 56 31.41 4.35 46.21 31.74 3.82 44.18 31.58 4.08 45.19 2 0 24.21 -999 ? O2 SO4 A 3 >ASP~A 57 27.37 9.70 47.10 27.33 9.92 44.94 27.35 9.81 46.02 2 0 24.30 -999 ? O2 SO4 A 3 >VAL~A 58 28.26 9.46 51.46 26.71 8.80 52.88 27.49 9.13 52.17 3 0 19.15 -999 ? O2 SO4 A 3 >CYH~A 59 31.89 8.43 51.94 34.15 6.93 51.96 33.02 7.68 51.95 2 0 15.67 -999 ? O2 SO4 A 3 >ASN~A 60 32.96 11.45 48.26 34.14 10.03 47.15 33.55 10.74 47.71 2 0 18.91 -999 ? O2 SO4 A 3 >VAL~A 61 30.83 13.95 51.55 28.66 14.41 51.51 29.74 14.18 51.53 3 0 17.56 -999 ? O2 SO4 A 3 >ILE~A 62 32.21 11.45 55.58 31.70 10.59 56.62 31.95 11.02 56.10 3 0 12.96 -999 ? O2 SO4 A 3 >ALA~A 63 35.96 12.80 53.49 36.47 11.94 52.32 36.22 12.37 52.91 2 0 13.04 -999 ? O2 SO4 A 3 >ASN~A 64 34.40 16.65 50.91 34.82 15.86 48.95 34.61 16.26 49.93 2 0 16.98 -999 ? O2 SO4 A 3 >ARG~A 65 32.78 19.48 57.16 32.57 22.30 58.29 32.68 20.89 57.72 2 0 14.40 -999 ? O2 SO4 A 3 >TYR~A 66 37.46 14.00 58.14 36.46 12.38 60.19 36.96 13.19 59.17 3 0 7.02 -999 ? O2 SO4 A 3 >PHE~A 67 39.99 16.44 52.34 40.89 13.94 51.41 40.44 15.19 51.87 3 0 12.52 -999 ? O2 SO4 A 3 >GLU~A 68 35.46 22.75 54.37 33.38 22.85 54.09 34.42 22.80 54.23 2 0 16.43 -999 ? O2 SO4 A 3 >LEU~A 69 37.64 20.33 59.39 35.70 20.29 60.37 36.67 20.31 59.88 3 0 9.92 -999 ? O2 SO4 A 3 >ASN~A 70 42.41 19.47 56.98 44.50 19.65 56.47 43.46 19.56 56.72 2 0 9.77 -999 ? O1 SO4 A 3 >ASP~A 71 41.53 23.81 54.11 42.00 22.29 52.72 41.77 23.05 53.42 2 0 14.50 -999 ? O1 SO4 A 3 >ILE~A 72 39.07 25.80 58.51 37.73 26.12 58.82 38.40 25.96 58.67 3 0 14.45 -999 ? O2 SO4 A 3 >TYR~A 73 41.53 23.44 62.42 39.18 23.30 63.95 40.36 23.37 63.19 3 0 10.49 -999 ? O2 SO4 A 3 >GLU~A 74 47.15 24.93 56.24 47.19 23.86 54.38 47.17 24.39 55.31 2 0 14.54 -999 ? O1 SO4 A 3 >ILE~A 75 43.82 29.38 57.24 43.13 30.13 56.22 43.47 29.75 56.73 3 0 18.07 -999 ? O1 SO4 A 3 >ARG~A 76 44.32 28.80 64.97 43.48 25.99 65.99 43.90 27.40 65.48 2 0 13.00 -999 ? O4 SO4 A 3 >ASP~A 77 48.25 26.32 62.38 47.16 24.97 63.59 47.71 25.65 62.99 2 0 12.22 -999 ? O1 SO4 A 3 >ALA~A 78 49.73 29.82 59.94 49.56 29.78 58.38 49.65 29.80 59.16 2 0 18.30 -999 ? O1 SO4 A 3 >LYS~A 79 48.21 33.08 61.25 44.19 36.09 58.89 46.20 34.59 60.07 2 0 23.48 -999 ? O1 SO4 A 3 >VAL~A 80 48.95 32.17 64.89 47.98 31.01 66.49 48.47 31.59 65.69 3 0 19.06 -999 ? O1 SO4 A 3 >LYS~A 81 52.57 31.26 64.10 56.81 27.68 61.23 54.69 29.47 62.67 2 0 19.41 -999 ? O1 SO4 A 3 >ALA~A 82 53.14 34.58 62.23 52.45 35.03 60.94 52.79 34.81 61.59 2 0 23.58 -999 ? O1 SO4 A 3 >VAL~A 83 51.69 36.57 65.17 49.75 37.17 65.97 50.72 36.87 65.57 3 0 24.70 -999 ? O1 SO4 A 3 >LYS~A 84 53.87 34.64 67.69 51.00 31.76 70.94 52.43 33.20 69.31 2 0 -20.80 -999 ? O4 SO4 A 3s >GLU~A 85 57.58 32.94 64.87 58.16 31.61 63.37 57.87 32.28 64.12 2 0 23.16 -999 ? O1 SO4 A 3 >SER~A 86 56.20 38.94 64.99 54.00 39.66 65.71 55.10 39.30 65.35 2 0 28.36 -999 ? O1 SO4 A 3 >GLY.A 87 57.12 41.97 67.15 56.40 41.62 67.13 56.76 41.80 67.14 1 0 31.80 -999 ? O1 SO4 A 3 >LEU.A 88 52.34 41.74 68.13 51.46 42.07 66.17 51.90 41.90 67.15 3 0 29.99 -999 ? O1 SO4 A 3 >THR.A 89 53.37 42.07 72.50 55.06 43.27 73.16 54.22 42.67 72.83 2 0 33.19 -999 ? O4 SO4 A 3 >GLY~A 90 50.72 42.58 75.15 50.62 42.27 74.38 50.67 42.43 74.77 1 0 31.80 -999 ? O4 SO4 A 3 >ASP~A 91 46.33 44.43 74.54 46.25 44.34 76.64 46.29 44.39 75.59 2 0 33.22 -999 ? O4 SO4 A 3 >ALA~A 92 48.40 43.96 70.41 49.61 44.71 69.97 49.01 44.33 70.19 2 0 32.54 -999 ? O4 SO4 A 3 >LYS~A 93 49.64 40.35 70.39 53.37 35.59 72.53 51.51 37.97 71.46 2 0 25.51 -999 ? O4 SO4 A 3 >ASN~A 94 46.39 39.04 73.67 48.01 38.35 74.85 47.20 38.69 74.26 2 0 27.23 -999 ? O4 SO4 A 3 >ALA~A 96 45.81 39.51 66.97 47.25 39.81 66.60 46.53 39.66 66.78 2 0 27.02 -999 ? O1 SO4 A 3 >LEU~A 97 46.31 35.41 69.58 48.35 34.57 69.72 47.33 34.99 69.65 3 0 22.62 -999 ? O4 SO4 A 3 >LYS~A 98 41.91 36.31 69.21 37.14 34.76 71.77 39.53 35.54 70.49 2 0 23.40 -999 ? O4 SO4 A 3 >ALA~A 99 41.26 37.65 65.67 41.91 38.94 65.08 41.59 38.29 65.37 2 0 25.91 -999 ? O2 SO4 A 3 >ALA~A 100 42.84 34.49 64.12 44.27 33.99 64.32 43.56 34.24 64.22 2 0 20.89 -999 ? O1 SO4 A 3 >GLU~A 101 39.75 30.97 68.43 40.80 29.10 68.55 40.27 30.03 68.49 2 0 16.52 -999 ? O4 SO4 A 3 >ASN~A 102 37.32 35.94 65.54 37.00 36.60 67.55 37.16 36.27 66.54 2 0 24.32 -999 ? O2 SO4 A 3 >GLU~A 103 39.89 33.95 59.56 41.80 34.55 58.86 40.85 34.25 59.21 2 0 22.12 -999 ? O1 SO4 A 3 >LYS~A 104 38.54 30.22 62.24 38.24 27.59 67.01 38.39 28.91 64.62 2 0 15.29 -999 ? O2 SO4 A 3 >ASP~A 105 34.83 30.72 65.42 35.65 29.66 67.07 35.24 30.19 66.24 2 0 18.02 -999 ? O2 SO4 A 3 >ALA~A 106 33.55 32.19 61.29 34.00 33.63 60.81 33.78 32.91 61.05 2 0 22.31 -999 ? O2 SO4 A 3 >ALA~A 107 34.75 29.59 58.69 36.23 29.26 58.35 35.49 29.42 58.52 2 0 18.13 -999 ? O2 SO4 A 3 >LEU~A 108 33.70 26.45 62.33 35.41 25.13 62.90 34.56 25.79 62.61 3 0 14.81 -999 ? O2 SO4 A 3 >TYR~A 109 28.47 30.64 61.72 25.86 31.68 61.90 27.17 31.16 61.81 3 0 23.49 -999 ? O2 SO4 A 3 >SER~A 111 30.35 25.69 56.44 32.50 25.12 57.46 31.43 25.41 56.95 2 0 16.70 -999 ? O2 SO4 A 3 >HIS~A 112 28.04 23.43 61.82 27.76 21.97 63.30 27.90 22.70 62.56 3 0 17.11 -999 ? O2 SO4 A 3 >PHE~A 113 24.28 25.44 59.50 24.60 26.65 61.96 24.44 26.04 60.73 3 0 22.06 -999 ? O2 SO4 A 3 >ALA~A 114 26.19 22.61 54.45 27.34 23.32 53.63 26.76 22.97 54.04 2 0 20.70 -999 ? O2 SO4 A 3 >PHE~A 115 29.01 17.65 57.13 29.91 15.02 57.57 29.46 16.33 57.35 3 0 14.57 -999 ? O2 SO4 A 3 >PRO~A 116 24.11 19.45 58.70 24.74 18.16 56.98 24.43 18.81 57.84 3 0 19.47 -999 ? O2 SO4 A 3 >ALA~A 117 22.44 19.43 53.93 22.58 20.86 53.45 22.51 20.14 53.69 2 0 23.44 -999 ? O2 SO4 A 3 >SER~A 118 24.80 17.33 51.69 26.65 18.87 51.35 25.72 18.10 51.52 2 0 20.75 -999 ? O2 SO4 A 3 >LEU~A 119 24.70 13.89 55.23 26.65 13.42 56.15 25.68 13.66 55.69 3 0 18.32 -999 ? O2 SO4 A 3 >SER~A 120 20.48 14.63 53.63 19.71 16.94 53.18 20.10 15.78 53.41 2 0 23.13 -999 ? C4 PEG A 1 >LEU.A 121 21.65 14.58 48.88 21.78 16.71 48.23 21.72 15.65 48.55 3 0 25.64 -999 ? O2 SO4 A 3 >PHE.A 122 23.63 10.94 49.51 24.82 12.40 47.44 24.23 11.67 48.48 3 0 23.66 -999 ? O2 SO4 A 3 >LEU.A 123 21.88 10.00 55.27 23.72 8.77 55.23 22.80 9.38 55.25 3 0 20.14 -999 ? O4 PEG A 1 >ASN~A 124 16.69 8.86 57.12 17.46 7.23 58.26 17.07 8.04 57.69 2 0 16.74 -999 ? O4 PEG A 1 >GLU~A 125 16.41 13.94 60.19 18.06 15.27 59.72 17.23 14.60 59.95 2 0 16.31 -999 ? C4 PEG A 1 >GLU~A 126 18.72 6.41 63.11 17.62 4.60 63.15 18.17 5.51 63.13 2 0 12.51 -999 ? O4 PEG A 1 >GLN~A 127 20.72 6.18 58.12 20.13 5.70 56.12 20.42 5.94 57.12 2 0 19.11 -999 ? O4 PEG A 1 >ILE~A 128 22.22 12.90 59.46 22.00 14.11 58.68 22.11 13.51 59.07 3 0 16.92 -999 ? O4 PEG A 1 >GLU~A 129 22.20 10.89 66.00 20.46 10.37 67.06 21.33 10.63 66.53 2 0 8.25 -999 ? O4 PEG A 1 >ALA~A 130 25.11 7.94 63.21 24.69 6.59 62.53 24.90 7.26 62.87 2 0 14.05 -999 ? O4 PEG A 1 >VAL~A 131 27.61 9.84 61.00 27.80 10.41 58.90 27.71 10.13 59.95 3 0 15.11 -999 ? O2 SO4 A 3 >LYS~A 132 28.03 12.59 63.66 23.52 17.19 63.63 25.77 14.89 63.65 2 0 14.80 -999 ? C4 PEG A 1 >ASP~A 133 27.59 8.80 66.72 26.12 9.60 67.99 26.86 9.20 67.36 2 0 10.38 -999 ? O4 PEG A 1 >GLY~A 134 31.16 8.15 64.01 31.13 8.90 64.29 31.14 8.52 64.15 1 0 11.84 -999 ? O2 SO4 A 3 >MET?A 135 33.10 11.36 63.70 31.67 13.73 60.34 32.39 12.55 62.02 2 0 10.96 -999 ? O2 SO4 A 3 >THR~A 136 33.05 11.93 67.51 31.36 13.25 67.47 32.21 12.59 67.49 2 0 11.09 -999 ? O2 SO4 A 3 >TYR.A 137 36.24 9.37 68.66 38.05 10.93 67.29 37.14 10.15 67.98 3 0 6.80 -999 ? O2 SO4 A 3 >GLY~A 138 30.41 7.63 70.01 30.96 8.11 70.32 30.68 7.87 70.17 1 0 13.00 -999 ? O4 PEG A 1 >VAL~A 139 31.21 9.75 73.10 32.94 10.97 73.68 32.08 10.36 73.39 3 0 13.80 -999 ? O2 SO4 A 3 >VAL~A 140 27.52 10.92 73.42 26.05 12.19 72.39 26.79 11.56 72.90 3 0 9.04 -999 ? O4 PEG A 1 >LYS~A 141 26.18 7.44 74.13 23.51 2.48 73.26 24.85 4.96 73.69 2 0 8.29 -999 ? O4 PEG A 1 >VAL~A 142 29.17 6.36 76.21 31.24 5.69 75.84 30.21 6.03 76.03 3 0 12.17 -999 ? O4 PEG A 1 >THR~A 143 28.97 9.46 78.43 29.94 11.40 78.30 29.46 10.43 78.37 2 0 12.30 -999 ? O4 PEG A 1 >TYR~A 144 22.71 9.51 78.16 20.09 9.68 79.10 21.40 9.60 78.63 3 0 -4.32 -999 ? C3 PEG A 1s >GLU~A 145 24.24 4.45 77.76 24.55 2.84 76.40 24.39 3.64 77.08 2 0 8.69 -999 ? O4 PEG A 1 >ALA~A 146 28.04 6.09 82.18 29.50 6.54 81.85 28.77 6.31 82.01 2 0 13.28 -999 ? O4 PEG A 1 >THR~A 147 26.36 9.05 83.88 26.24 11.11 83.40 26.30 10.08 83.64 2 0 10.98 -999 ? C3 PEG A 1 >LEU~A 148 22.13 6.68 83.22 20.89 8.13 82.08 21.51 7.40 82.65 3 0 7.71 -999 ? C3 PEG A 1 >ASP~A 149 26.18 3.35 84.82 26.83 1.51 85.70 26.50 2.43 85.26 2 0 15.51 -999 ? O4 PEG A 1 >MET?A 150 26.93 6.23 88.20 29.88 9.23 88.42 28.40 7.73 88.31 2 0 16.99 -999 ? C2 PEG A 1 >ILE~A 151 23.84 9.63 89.24 24.13 11.00 89.62 23.98 10.31 89.43 3 0 11.80 -999 ? C4 PEG A 2 >PRO.A 152 22.10 4.19 90.53 21.43 6.05 89.44 21.76 5.12 89.98 3 0 10.96 -999 ? C4 PEG A 2 >SER.A 153 18.64 8.30 91.22 20.10 9.59 92.74 19.37 8.94 91.98 2 0 8.81 -999 ? C4 PEG A 2 >LEU.A 154 19.38 10.99 87.11 21.35 11.83 86.75 20.36 11.41 86.93 3 0 8.49 -999 ? C4 PEG A 2 >LYS~A 155 15.32 12.79 87.79 14.61 14.48 92.74 14.96 13.63 90.26 2 0 5.93 -999 ? O2 PEG A 2 >GLU~A 156 11.94 11.36 83.31 13.06 11.00 81.56 12.50 11.18 82.44 2 0 2.75 -999 ? O1 PEG A 1s >GLU~A 157 14.35 17.89 85.96 13.43 19.55 86.93 13.89 18.72 86.44 2 0 -4.55 -999 ? O1 PEG A 2s >GLU~A 158 18.13 16.36 87.29 18.27 15.57 89.24 18.20 15.96 88.26 2 0 6.96 -999 ? O1 PEG A 2 >LYS~A 159 18.55 13.18 82.21 15.98 7.74 84.25 17.26 10.46 83.23 2 0 6.50 -999 ? C1 PEG A 1 >VAL~A 160 17.00 15.43 79.54 14.91 15.81 79.00 15.96 15.62 79.27 3 0 -4.18 -999 ? C2 PEG A 1s >GLN~A 161 20.41 20.25 81.81 19.99 21.80 80.42 20.20 21.03 81.12 2 0 11.02 -999 ? C2 PEG A 1 >ILE~A 162 22.63 14.88 81.42 23.23 14.13 82.44 22.93 14.51 81.93 3 0 7.99 -999 ? C2 PEG A 1 >TYR~A 163 20.51 13.00 75.48 20.96 11.66 73.09 20.74 12.33 74.28 3 0 3.99 -999 ? C4 PEG A 1 >ALA~A 164 20.84 18.10 75.59 19.83 19.15 76.11 20.34 18.62 75.85 2 0 8.25 -999 ? O2 PEG A 1 >TRP~A 165 24.03 22.04 77.91 23.58 22.00 81.80 23.81 22.02 79.85 3 0 12.86 -999 ? C2 PEG A 1 >LEU~A 166 25.80 14.72 75.60 26.75 13.77 77.30 26.28 14.24 76.45 3 0 9.51 -999 ? C3 PEG A 1 >VAL~A 167 24.16 16.71 71.76 22.13 16.25 70.99 23.14 16.48 71.38 3 0 9.32 -999 ? C4 PEG A 1 >GLU~A 168 25.75 22.77 72.65 25.28 24.27 74.09 25.52 23.52 73.37 2 0 15.56 -999 ? O2 PEG A 1 >ALA~A 169 28.92 19.21 72.62 29.34 18.36 73.81 29.13 18.78 73.21 2 0 14.46 -999 ? C4 PEG A 1 >ARG~A 170 27.11 13.69 68.11 24.13 13.09 68.41 25.62 13.39 68.26 2 0 9.65 -999 ? O4 PEG A 1 >GLU~A 171 25.47 20.19 67.19 25.14 19.34 65.25 25.31 19.77 66.22 2 0 15.55 -999 ? C4 PEG A 1 >PHE~A 172 30.72 23.51 69.78 29.03 25.73 70.04 29.88 24.62 69.91 3 0 17.70 -999 ? O2 SO4 A 3 >ALA~A 173 33.38 18.27 68.58 33.08 17.03 69.46 33.24 17.65 69.02 2 0 11.08 -999 ? O2 SO4 A 3 >MET?A 174 32.51 17.15 64.97 28.43 17.58 63.71 30.47 17.37 64.34 2 0 14.26 -999 ? O2 SO4 A 3 >ASP~A 175 33.43 21.83 64.00 31.88 22.19 62.66 32.66 22.01 63.33 2 0 13.67 -999 ? O2 SO4 A 3 >ALA~A 176 37.29 20.07 66.01 37.33 19.44 67.42 37.31 19.76 66.71 2 0 8.55 -999 ? O2 SO4 A 3 >GLU~A 177 42.05 20.92 66.49 41.12 22.69 67.32 41.59 21.81 66.90 2 0 10.07 -999 ? O4 SO4 A 3 >ASN~A 178 43.25 16.26 66.02 43.92 17.49 67.66 43.58 16.88 66.84 2 0 -4.81 -999 ? O4 SO4 A 3s >SER~A 179 40.96 13.43 68.45 41.32 11.30 69.52 41.14 12.36 68.98 2 0 -4.48 -999 ? O4 SO4 A 3s >ASN~A 180 43.93 15.85 71.41 45.40 14.35 71.78 44.67 15.10 71.59 2 0 6.24 -999 ? O4 SO4 A 3 >LYS~A 181 40.47 18.48 70.71 43.56 23.11 71.19 42.02 20.80 70.95 2 0 11.37 -999 ? O4 SO4 A 3 >LYS~A 182 37.32 16.40 70.26 36.61 14.19 64.26 36.96 15.29 67.26 2 0 5.45 -999 ? O2 SO4 A 3 >HIS~A 183 38.47 12.45 73.57 37.78 10.61 72.88 38.13 11.53 73.22 3 0 9.12 -999 ? O4 SO4 A 3 >ALA~A 184 38.53 18.18 75.29 39.76 19.08 74.97 39.15 18.63 75.13 2 0 11.47 -999 ? O4 SO4 A 3 >ALA~A 185 35.33 19.69 73.74 34.94 19.80 72.19 35.14 19.74 72.97 2 0 12.56 -999 ? O4 SO4 A 3 >PHE~A 186 32.49 15.02 73.73 31.11 14.35 71.41 31.80 14.69 72.57 3 0 13.31 -999 ? O2 SO4 A 3 >GLY~A 187 35.32 17.54 78.55 34.80 18.03 78.15 35.06 17.78 78.35 1 0 15.66 -999 ? O4 SO4 A 3 >LYS~A 188 34.00 21.10 78.77 32.10 25.92 75.66 33.05 23.51 77.21 2 0 19.76 -999 ? O4 SO4 A 3 >TYR~A 189 29.36 20.81 76.42 28.99 23.06 74.83 29.17 21.93 75.63 3 0 16.18 -999 ? O2 PEG A 1 >LYS~A 190 31.03 17.13 81.06 34.07 12.22 79.62 32.55 14.68 80.34 2 0 16.59 -999 ? O4 SO4 A 3 >GLY~A 191 32.35 19.80 83.48 31.60 19.72 83.07 31.98 19.76 83.28 1 0 18.64 -999 ? C2 PEG A 1 >ARG~A 192 26.79 23.70 80.46 27.41 25.49 78.01 27.10 24.60 79.24 2 0 17.55 -999 ? O2 PEG A 1 >ILE~A 193 27.26 17.17 82.92 26.87 16.17 82.15 27.07 16.67 82.53 3 0 12.52 -999 ? C2 PEG A 1 >ASN~A 194 30.54 17.84 87.14 31.21 16.00 86.37 30.88 16.92 86.75 2 0 17.40 -999 ? C2 PEG A 1 >ASN~A 195 28.95 22.96 87.34 31.07 23.17 87.22 30.01 23.07 87.28 2 0 20.69 -999 ? C2 PEG A 1 >TYR~A 196 22.80 20.51 85.81 20.14 19.70 85.60 21.47 20.11 85.70 3 0 10.75 -999 ? O1 PEG A 2 >LEU~A 197 25.05 16.72 88.98 24.24 15.27 87.55 24.64 16.00 88.26 3 0 12.90 -999 ? O1 PEG A 2 >ALA~A 198 26.36 19.54 92.27 27.82 20.01 92.31 27.09 19.78 92.29 2 0 17.61 -999 ? O1 PEG A 2 >ARG~A 200 19.55 20.06 88.87 16.48 20.14 89.16 18.02 20.10 89.02 2 0 7.20 -999 ? O1 PEG A 2 >GLY~A 201 22.41 18.77 95.57 22.69 18.45 94.90 22.55 18.61 95.24 1 0 14.33 -999 ? O1 PEG A 2 >TYR~A 202 22.95 14.65 92.35 20.46 13.73 91.39 21.70 14.19 91.87 3 0 10.67 -999 ? C4 PEG A 2 >ASN~A 203 27.56 14.26 97.56 29.52 14.14 98.44 28.54 14.20 98.00 2 0 20.13 -999 ? C4 PEG A 2 >LEU~A 204 30.07 14.28 92.01 28.75 15.08 90.45 29.41 14.68 91.23 3 0 17.90 -999 ? C4 PEG A 2 >THR~A 205 32.41 12.01 95.39 34.01 12.83 96.57 33.21 12.42 95.98 2 0 23.25 -999 ? C4 PEG A 2 >LYS~A 206 29.86 9.89 97.23 29.07 10.27 102.59 29.46 10.08 99.91 2 0 21.71 -999 ? C4 PEG A 2 >GLU~A 207 26.22 10.56 93.33 24.46 9.44 93.85 25.34 10.00 93.59 2 0 13.25 -999 ? C4 PEG A 2 >ARG~A 208 33.88 10.01 91.00 33.69 13.09 90.97 33.79 11.55 90.99 2 0 21.46 -999 ? C2 PEG A 1 >GLU~A 209 33.24 7.12 97.63 32.93 7.90 99.56 33.08 7.51 98.59 2 0 23.44 -999 ? C4 PEG A 2 >GLU~A 210 27.29 5.08 97.45 27.67 3.60 98.96 27.48 4.34 98.21 2 0 19.64 -999 ? C4 PEG A 2 >TRP~A 211 28.73 3.12 88.74 32.55 2.95 87.77 30.64 3.04 88.25 3 0 18.88 -999 ? C3 PEG A 1 >ALA~A 212 32.51 1.45 92.75 33.69 2.08 93.54 33.10 1.77 93.15 2 0 23.49 -999 ? C4 PEG A 2 >LYS~A 213 30.71 -0.72 95.31 30.35 2.45 100.74 30.53 0.86 98.02 2 0 23.06 -999 ? C4 PEG A 2 >ARG~A 214 24.69 0.68 92.22 25.65 3.61 92.07 25.17 2.15 92.14 2 0 15.37 -999 ? C4 PEG A 2 >VAL~A 215 30.45 -2.49 90.26 31.84 -1.60 88.85 31.15 -2.04 89.55 3 0 22.24 -999 ? O4 PEG A 1 >LYS~A 216 32.05 -5.06 92.64 37.39 -4.79 95.95 34.72 -4.93 94.29 2 0 30.16 -999 ? O4 PEG A 2 >ALA~A 217 28.78 -6.49 94.07 27.76 -5.74 94.93 28.27 -6.12 94.50 2 0 22.76 -999 ? O4 PEG A 2 >ARG~A 218 27.14 -4.39 87.28 27.20 -1.28 87.35 27.17 -2.83 87.31 2 0 18.27 -999 ? O4 PEG A 1 >GLY~A 219 30.78 -8.86 89.85 30.36 -8.49 89.28 30.57 -8.68 89.56 1 0 26.24 -999 ? O4 PEG A 1