REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-NOV-07 3BGH COMPND PUTATIVE NEURAMINYLLACTOSE-BINDING HEMAGGLUTININ HO COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: RESIDUES 25-249; COMPND 5 SYNONYM: PROTEIN HPAA; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; SOURCE 3 ORGANISM_TAXID: 85962; SOURCE 4 STRAIN: 26695; SOURCE 5 ATCC: 700392; SOURCE 6 GENE: HP_0410; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_VECTOR: PET; SOURCE 12 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,J.DICKEY,K.T.BAIN,C.MCKENZIE,R.ROMERO,D.SMITH, AUTHOR 2 S.WASSERMAN,J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH AUTHOR 3 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET SO4 A 1 5 HET SO4 B 2 5 HET SO4 A 3 5 HET SO4 A 4 5 HET SO4 B 5 5 SITE 1 AC1 4 LYS A 96 SER A 231 LYS A 232 HOH A 267 SITE 1 AC2 3 LYS B 96 SER B 231 LYS B 232 SITE 1 AC3 4 LYS A 233 HIS A 234 SER B 141 LYS B 144 SITE 1 AC4 5 SER A 141 LYS A 144 ARG A 182 LYS B 233 SITE 1 AC5 3 LYS B 221 HIS B 225 HOH B 266 >VAL.A 40 57.06 -18.87 51.38 55.27 -19.90 50.51 56.16 -19.38 50.95 3 0 16.65 -999 ? O4 SO4 A 4 >GLU.A 41 57.97 -14.32 54.37 59.68 -15.58 54.08 58.82 -14.95 54.22 2 0 22.36 -999 ? O4 SO4 A 4 >LEU.A 42 52.09 -14.03 55.50 51.04 -15.07 57.06 51.56 -14.55 56.28 3 0 23.15 -999 ? O4 SO4 A 4 >HIS.A 43 51.63 -12.04 49.02 51.68 -10.52 47.57 51.66 -11.28 48.30 3 0 21.70 -999 ? O3 SO4 A 1 >PHE.A 44 47.21 -12.64 54.42 47.46 -15.13 55.74 47.34 -13.89 55.08 3 0 23.42 -999 ? O3 SO4 A 1 >HIS.A 45 48.67 -6.70 48.40 48.67 -5.05 47.10 48.67 -5.87 47.75 3 0 17.57 -999 ? O3 SO4 A 1 >TYR.A 46 43.36 -9.77 44.75 42.00 -9.99 42.28 42.68 -9.88 43.52 3 0 11.90 -999 ? O3 SO4 A 1 >PRO.A 47 47.27 -8.11 42.01 46.31 -7.03 43.75 46.79 -7.57 42.88 3 0 14.35 -999 ? O3 SO4 A 1 >ILE.A 48 42.59 -3.23 44.00 41.70 -2.90 44.96 42.14 -3.07 44.48 3 0 10.18 -999 ? O3 SO4 A 1 >LYS.A 49 43.86 -3.37 39.27 47.94 -7.95 38.40 45.90 -5.66 38.83 2 0 14.78 -999 ? O1 SO4 A 1 >GLY.A 50 41.49 -0.82 37.69 42.09 -0.42 38.08 41.79 -0.62 37.89 1 0 8.29 -999 ? O1 SO4 A 1 >LYS.A 51 40.93 2.89 36.95 37.45 2.67 31.58 39.19 2.78 34.27 2 0 8.93 -999 ? O4 SO4 A 1 >GLN.A 52 39.53 7.14 41.41 39.18 6.36 43.40 39.35 6.75 42.40 2 0 11.63 -999 ? O4 SO4 A 1 >GLU.A 53 34.01 4.29 38.28 34.79 2.93 36.82 34.40 3.61 37.55 2 0 5.18 -999 ? O4 SO4 A 1 >PRO.A 54 33.13 8.40 37.35 34.35 8.46 39.25 33.74 8.43 38.30 3 0 10.28 -999 ? O4 SO4 A 1 >LYS.A 55 32.79 9.32 43.15 35.50 13.89 44.57 34.14 11.61 43.86 2 0 17.24 -999 ? O4 SO4 A 1 >ASN.A 56 29.13 6.28 42.34 29.62 4.81 43.82 29.37 5.54 43.08 2 0 9.50 -999 ? O4 SO4 A 1 >SER.A 57 27.94 9.19 46.01 27.41 10.88 44.27 27.68 10.04 45.14 2 0 15.26 -999 ? O4 SO4 A 1 >HIS.A 58 25.59 4.89 45.98 24.44 5.09 44.24 25.02 4.99 45.11 3 0 12.73 -999 ? O4 SO4 A 1 >LEU^A 59 28.01 6.28 52.55 28.95 6.27 54.57 28.48 6.28 53.56 3 0 18.20 -999 ? O3 SO4 A 1 >VAL^A 60 28.93 1.70 52.58 29.89 0.55 50.95 29.41 1.13 51.77 3 0 14.07 -999 ? O3 SO4 A 1 >VAL^A 61 29.64 0.67 56.17 28.60 1.15 58.01 29.12 0.91 57.09 3 0 18.99 -999 ? O3 SO4 A 1 >LEU^A 62 33.65 -1.76 55.64 34.46 -3.14 54.23 34.05 -2.45 54.93 3 0 15.81 -999 ? O3 SO4 A 1 >ILE^A 63 31.42 -4.68 60.30 30.39 -4.73 61.40 30.91 -4.70 60.85 3 0 21.84 -999 ? O3 SO4 A 1 >GLU.A 64 38.19 -5.91 62.01 39.36 -5.31 63.74 38.78 -5.61 62.88 2 0 25.31 -999 ? O3 SO4 A 1 >PRO.A 65 37.00 -8.52 57.66 35.89 -8.61 59.61 36.44 -8.57 58.63 3 0 20.27 -999 ? O3 SO4 A 1 >LYS^A 66 35.28 -12.02 62.14 34.35 -7.57 65.01 34.81 -9.80 63.58 2 0 26.13 -999 ? O3 SO4 A 1 >ILE^A 67 38.21 -14.98 59.74 37.48 -15.16 58.49 37.85 -15.07 59.11 3 0 23.36 -999 ? O3 SO4 A 1 >GLU^A 68 35.56 -17.90 64.81 34.19 -19.10 65.89 34.87 -18.50 65.35 2 0 22.94 -999 ? O4 SO4 B 5 >ILE^A 69 42.06 -19.61 63.05 42.96 -18.70 63.29 42.51 -19.16 63.17 3 0 24.32 -999 ? O4 SO4 B 5 >ASN.A 70 41.28 -25.08 63.66 42.83 -25.71 62.35 42.05 -25.40 63.00 2 0 20.04 -999 ? O4 SO4 B 5 >LYS.A 71 44.46 -24.62 66.78 44.76 -30.61 69.16 44.61 -27.62 67.97 2 0 24.03 -999 ? O4 SO4 B 5 >VAL.A 72 47.09 -25.22 64.08 47.20 -26.76 62.53 47.14 -25.99 63.31 3 0 22.42 -999 ? O4 SO4 A 4 >ILE.A 73 45.76 -21.08 61.98 45.07 -20.76 60.75 45.42 -20.92 61.37 3 0 23.38 -999 ? O4 SO4 A 4 >PRO~A 74 50.76 -19.45 63.45 48.65 -19.28 64.29 49.71 -19.36 63.87 3 0 25.46 -999 ? O4 SO4 A 4 >GLU~A 75 45.59 -16.42 68.45 45.43 -15.61 70.41 45.51 -16.01 69.43 2 0 32.15 -999 ? O4 SO4 B 5 >SER~A 76 48.67 -13.41 64.28 50.82 -14.38 63.85 49.74 -13.90 64.07 2 0 28.40 -999 ? O4 SO4 A 4 >TYR~A 77 49.35 -16.92 60.28 51.96 -17.85 60.05 50.66 -17.38 60.17 3 0 23.67 -999 ? O4 SO4 A 4 >GLN~A 78 42.10 -14.72 63.26 41.40 -15.16 65.21 41.75 -14.94 64.24 2 0 27.74 -999 ? O4 SO4 B 5 >LYS~A 79 44.59 -10.97 62.70 45.72 -11.56 68.89 45.15 -11.26 65.79 2 0 33.07 -999 ? O3 SO4 A 1 >GLU~A 80 48.59 -10.95 58.14 49.86 -9.49 57.38 49.23 -10.22 57.76 2 0 25.16 -999 ? O3 SO4 A 1 >PHE~A 81 43.02 -14.22 56.48 41.51 -15.46 54.46 42.26 -14.84 55.47 3 0 21.60 -999 ? O3 SO4 A 1 >GLU~A 82 39.95 -11.36 60.73 39.71 -11.62 62.84 39.83 -11.49 61.79 2 0 25.72 -999 ? O3 SO4 A 1 >LYS~A 83 43.18 -6.78 58.75 48.60 -5.63 58.39 45.89 -6.21 58.57 2 0 24.52 -999 ? O3 SO4 A 1 >SER~A 84 44.19 -7.18 55.13 46.33 -8.19 55.30 45.26 -7.69 55.21 2 0 21.09 -999 ? O3 SO4 A 1 >LEU~A 85 39.76 -9.16 54.41 39.43 -11.14 53.47 39.59 -10.15 53.94 3 0 17.23 -999 ? O3 SO4 A 1 >PHE~A 86 38.69 -3.90 57.94 37.10 -2.03 59.28 37.90 -2.97 58.61 3 0 19.94 -999 ? O3 SO4 A 1 >LEU~A 87 43.23 -2.28 54.68 44.08 -1.54 56.56 43.65 -1.91 55.62 3 0 19.42 -999 ? O3 SO4 A 1 >GLN~A 88 43.72 -5.41 50.67 44.53 -6.31 48.94 44.13 -5.86 49.81 2 0 14.97 -999 ? O3 SO4 A 1 >LEU~A 89 36.99 -4.82 51.51 36.11 -6.57 50.64 36.55 -5.69 51.07 3 0 12.44 -999 ? O3 SO4 A 1 >SER~A 90 37.97 -0.33 51.69 37.64 -0.05 54.05 37.80 -0.19 52.87 2 0 15.87 -999 ? O3 SO4 A 1 >SER~A 91 40.54 0.37 48.89 42.74 0.43 49.76 41.64 0.40 49.32 2 0 14.66 -999 ? O3 SO4 A 1 >PHE~A 92 37.23 -3.54 45.47 35.58 -4.45 43.40 36.40 -3.99 44.44 3 0 6.02 -999 ? O3 SO4 A 1 >LEU~A 93 34.64 0.16 48.66 33.26 -1.45 49.13 33.95 -0.64 48.89 3 0 10.19 -999 ? O3 SO4 A 1 >GLU~A 94 37.64 4.39 49.62 39.25 4.55 50.97 38.44 4.47 50.29 2 0 15.50 -999 ? O3 SO4 A 1 >ARG~A 95 41.30 2.31 41.89 43.65 0.88 43.29 42.48 1.60 42.59 2 0 11.90 -999 ? O3 SO4 A 1 >LYS.A 96 35.08 2.23 42.82 36.83 -2.11 39.72 35.95 0.06 41.27 2 0 -3.75 -999 ? O3 SO4 A 1s >GLY.A 97 33.68 5.55 43.90 33.67 5.04 44.53 33.67 5.29 44.21 1 0 9.51 -999 ? O4 SO4 A 1 >TYR.A 98 30.97 2.66 46.71 29.58 1.24 44.76 30.27 1.95 45.73 3 0 9.11 -999 ? O4 SO4 A 1 >SER^A 99 32.57 6.52 50.63 31.07 8.43 50.34 31.82 7.48 50.48 2 0 16.23 -999 ? O4 SO4 A 1 >VAL^A 100 33.63 3.91 53.16 34.71 2.23 52.34 34.17 3.07 52.75 3 0 15.17 -999 ? O3 SO4 A 1 >SER^A 101 33.11 4.05 56.93 31.54 5.89 56.81 32.33 4.97 56.87 2 0 20.16 -999 ? O3 SO4 A 1 >GLN^A 102 37.04 1.52 57.54 39.17 1.45 57.54 38.11 1.49 57.54 2 0 19.90 -999 ? O3 SO4 A 1 >PHE^A 103 31.98 1.82 62.50 31.16 4.44 61.94 31.57 3.13 62.22 3 0 24.10 -999 ? O3 SO4 A 1 >LYS.A 104 34.86 -2.89 64.55 40.98 -2.44 66.34 37.92 -2.66 65.44 2 0 28.20 -999 ? O3 SO4 A 1 >ASP~A 105 31.19 -4.18 67.12 32.71 -5.52 67.88 31.95 -4.85 67.50 2 0 28.76 -999 ? O3 SO4 A 1 >ALA~A 106 27.82 -2.96 64.32 26.76 -3.92 63.82 27.29 -3.44 64.07 2 0 25.54 -999 ? O3 SO4 A 1 >SER~A 107 26.99 -1.44 67.70 28.45 -2.74 69.17 27.72 -2.09 68.44 2 0 30.42 -999 ? O3 SO4 A 1 >GLU~A 108 31.82 0.16 68.03 33.90 -0.19 67.66 32.86 -0.01 67.85 2 0 28.70 -999 ? O3 SO4 A 1 >ILE~A 109 27.05 1.81 62.99 26.97 1.22 61.74 27.01 1.52 62.36 3 0 24.62 -999 ? O3 SO4 A 1 >PRO~A 110 28.31 6.89 63.95 26.71 5.52 64.75 27.51 6.21 64.35 3 0 27.70 -999 ? O3 SO4 A 1 >GLN~A 111 20.78 6.76 65.39 19.06 6.42 64.17 19.92 6.59 64.78 2 0 30.57 -999 ? O3 SO4 A 1 >ASP~A 112 25.19 10.72 61.91 25.30 12.33 60.57 25.25 11.52 61.24 2 0 27.81 -999 ? O4 SO4 A 1 >ILE~A 113 26.98 6.21 60.08 27.99 6.57 59.13 27.49 6.39 59.61 3 0 23.55 -999 ? O3 SO4 A 1 >LYS~A 114 22.84 4.49 59.76 23.31 1.66 64.73 23.08 3.07 62.25 2 0 28.01 -999 ? O3 SO4 A 1 >GLU~A 115 19.28 8.39 60.18 17.17 8.28 59.79 18.22 8.34 59.98 2 0 28.84 -999 ? O4 SO4 A 1 >LYS~A 116 22.89 7.89 55.31 27.02 10.41 53.76 24.95 9.15 54.54 2 0 20.90 -999 ? O4 SO4 A 1 >ALA~A 117 24.54 4.54 54.38 25.13 3.57 55.38 24.83 4.05 54.88 2 0 19.62 -999 ? O3 SO4 A 1 >LEU.A 118 24.16 2.32 50.08 23.34 1.29 48.32 23.75 1.80 49.20 3 0 15.01 -999 ? O3 SO4 A 1 >LEU^A 119 25.36 -1.37 51.58 25.35 -3.40 50.85 25.36 -2.38 51.21 3 0 14.57 -999 ? O3 SO4 A 1 >VAL^A 120 26.47 -2.46 55.78 26.08 -2.12 57.87 26.27 -2.29 56.82 3 0 19.11 -999 ? O3 SO4 A 1 >LEU^A 121 29.86 -5.03 53.68 29.53 -5.16 51.56 29.69 -5.09 52.62 3 0 14.02 -999 ? O3 SO4 A 1 >ARG^A 122 27.36 -7.83 60.57 26.88 -8.12 63.61 27.12 -7.98 62.09 2 0 25.68 -999 ? O3 SO4 A 1 >MET^A 123 31.86 -10.82 57.02 35.18 -11.61 54.56 33.52 -11.21 55.79 2 0 17.38 -999 ? O3 SO4 A 1 >ASP^A 124 30.67 -13.97 60.26 30.12 -12.05 61.07 30.39 -13.01 60.66 2 0 23.38 -999 ? O4 SO4 A 3 >GLY^A 125 33.34 -17.38 59.01 33.73 -17.03 59.61 33.53 -17.21 59.31 1 0 20.60 -999 ? O4 SO4 B 5 >ASN^A 126 35.77 -20.75 60.74 35.16 -22.55 59.78 35.46 -21.65 60.26 2 0 16.93 -999 ? O4 SO4 B 5 >VAL^A 127 39.20 -21.41 58.26 40.98 -20.56 57.24 40.09 -20.99 57.75 3 0 19.39 -999 ? O4 SO4 B 5 >ALA^A 128 40.78 -24.55 59.64 39.80 -25.46 60.31 40.29 -25.01 59.98 2 0 17.20 -999 ? O4 SO4 B 5 >ILE^A 129 45.10 -25.81 58.34 46.02 -25.21 57.50 45.56 -25.51 57.92 3 0 18.31 -999 ? O4 SO4 A 4 >LEU^A 130 42.78 -31.24 58.25 40.63 -31.04 58.48 41.70 -31.14 58.37 3 0 14.72 -999 ? O4 SO4 B 5 >GLU^A 131 48.33 -30.06 60.27 49.55 -29.40 61.86 48.94 -29.73 61.07 2 0 19.72 -999 ? O4 SO4 A 4 >ASP^A 132 49.22 -35.82 59.18 51.09 -34.94 59.81 50.15 -35.38 59.49 2 0 17.23 -999 ? O4 SO4 A 4 >ILE^A 133 45.21 -35.72 54.56 43.71 -35.41 54.49 44.46 -35.56 54.53 3 0 14.29 -999 ? O4 SO4 A 4 >VAL^A 134 47.77 -39.24 52.84 49.04 -41.00 53.40 48.41 -40.12 53.12 3 0 13.01 -999 ? O4 SO4 A 4 >GLU^A 135 46.19 -37.18 48.65 46.25 -35.57 47.25 46.22 -36.37 47.95 2 0 7.76 -999 ? O2 SO4 A 4 >GLU.A 136 46.97 -44.80 49.53 45.50 -46.23 49.90 46.24 -45.52 49.72 2 0 15.21 -999 ? O2 SO4 A 4 >SER.A 137 50.03 -43.41 44.87 51.44 -45.37 44.76 50.74 -44.39 44.82 2 0 10.86 -999 ? O2 SO4 A 4 >ASP.A 138 47.30 -43.93 41.26 47.35 -41.92 40.62 47.32 -42.92 40.94 2 0 7.93 -999 ? O2 SO4 A 4 >ALA.A 139 49.95 -44.88 37.93 49.11 -45.25 36.74 49.53 -45.06 37.33 2 0 11.38 -999 ? O2 SO4 A 4 >LEU.A 140 49.86 -40.25 36.94 49.19 -40.31 34.86 49.52 -40.28 35.90 3 0 7.74 -999 ? O2 SO4 A 4 >SER.A 141 51.42 -39.73 41.10 49.55 -38.23 40.63 50.49 -38.98 40.86 2 0 -3.67 -999 ? O2 SO4 A 4s >GLU.A 142 56.01 -39.73 43.10 57.75 -38.52 43.46 56.88 -39.12 43.28 2 0 5.90 -999 ? O3 SO4 A 4 >GLU.A 143 51.93 -42.19 49.72 52.11 -43.98 50.80 52.02 -43.09 50.26 2 0 13.03 -999 ? O2 SO4 A 4 >LYS^A 144 52.01 -37.90 49.22 50.51 -35.32 43.67 51.26 -36.61 46.44 2 0 -2.46 -999 ? O2 SO4 A 4s >VAL^A 145 51.12 -36.52 52.63 51.78 -37.36 54.51 51.45 -36.94 53.57 3 0 11.49 -999 ? O4 SO4 A 4 >ILE^A 146 48.27 -33.00 51.50 47.24 -33.47 50.63 47.75 -33.24 51.06 3 0 9.45 -999 ? O4 SO4 A 4 >ASP^A 147 48.44 -29.41 55.53 49.68 -30.11 57.09 49.06 -29.76 56.31 2 0 14.95 -999 ? O4 SO4 A 4 >MET^A 148 44.24 -29.38 53.72 41.36 -31.76 51.57 42.80 -30.57 52.65 2 0 12.26 -999 ? O4 SO4 B 5 >SER^A 149 41.84 -26.64 54.68 41.19 -25.39 52.83 41.52 -26.02 53.76 2 0 15.65 -999 ? O4 SO4 B 5 >SER^A 150 38.16 -26.50 55.52 37.70 -27.14 57.80 37.93 -26.82 56.66 2 0 13.64 -999 ? O4 SO4 B 5 >GLY^A 151 35.95 -23.53 56.31 35.82 -23.83 55.56 35.89 -23.68 55.93 1 0 14.89 -999 ? O4 SO4 B 5 >TYR^A 152 31.30 -21.41 53.90 29.21 -20.51 52.25 30.26 -20.96 53.08 3 0 15.26 -999 ? O4 SO4 B 5 >LEU^A 153 34.37 -16.39 54.03 36.29 -16.15 55.01 35.33 -16.27 54.52 3 0 19.55 -999 ? O4 SO4 A 3 >ASN^A 154 28.92 -15.98 55.47 27.01 -15.50 54.73 27.97 -15.74 55.10 2 0 17.10 -999 ? O4 SO4 A 3 >LEU^A 155 30.17 -11.32 52.15 30.82 -9.29 51.89 30.50 -10.30 52.02 3 0 14.74 -999 ? O3 SO4 A 1 >ASN^A 156 25.74 -10.60 56.22 24.75 -12.50 56.54 25.24 -11.55 56.38 2 0 18.48 -999 ? O4 SO4 A 3 >PHE^A 157 25.20 -7.82 50.61 27.24 -8.46 48.77 26.22 -8.14 49.69 3 0 12.13 -999 ? O4 SO4 A 3 >VAL^A 158 22.62 -5.53 55.70 23.03 -6.14 57.79 22.83 -5.84 56.75 3 0 19.76 -999 ? O4 SO4 A 3 >GLU.A 159 17.51 -2.19 55.92 17.71 -0.07 56.08 17.61 -1.13 56.00 2 0 22.56 -999 ? O2 SO4 A 3 >PRO.A 160 22.49 0.68 55.97 21.25 -0.50 57.43 21.87 0.09 56.70 3 0 21.35 -999 ? O3 SO4 A 1 >LYS.A 161 18.47 1.17 59.82 15.86 4.62 56.21 17.17 2.89 58.01 2 0 25.67 -999 ? O2 SO4 A 3 >SER.A 162 16.51 -2.05 60.35 16.00 -2.83 58.09 16.26 -2.44 59.22 2 0 23.80 -999 ? O2 SO4 A 3 >GLU.A 163 21.01 -3.60 62.72 21.53 -4.13 64.73 21.27 -3.86 63.72 2 0 28.00 -999 ? O4 SO4 A 3 >ASP.A 164 16.65 -6.35 57.44 14.93 -6.06 58.57 15.79 -6.20 58.01 2 0 23.83 -999 ? O2 SO4 A 3 >ILE^A 165 20.63 -10.46 56.83 21.42 -11.25 57.42 21.02 -10.85 57.13 3 0 19.62 -999 ? O4 SO4 A 3 >ILE^A 166 19.13 -7.30 52.03 18.55 -6.60 52.17 18.84 -6.95 52.10 3 0 16.32 -999 ? O4 SO4 A 3 >HIS^A 167 22.50 -11.13 48.67 23.07 -12.50 47.19 22.78 -11.81 47.93 3 0 10.27 -999 ? O4 SO4 A 3 >SER^A 168 24.31 -13.51 51.88 23.25 -14.21 53.98 23.78 -13.86 52.93 2 0 16.27 -999 ? O4 SO4 A 3 >PHE^A 169 28.94 -13.55 47.85 31.20 -14.21 46.24 30.07 -13.88 47.04 3 0 10.16 -999 ? O4 SO4 A 3 >GLY^A 170 29.50 -17.25 50.49 29.63 -16.94 49.75 29.56 -17.09 50.12 1 0 14.08 -999 ? O4 SO4 A 3 >ILE^A 171 34.15 -17.19 49.54 34.36 -16.25 49.43 34.26 -16.72 49.48 3 0 15.07 -999 ? O4 SO4 A 3 >ASP^A 172 33.37 -22.92 49.53 34.07 -24.84 50.13 33.72 -23.88 49.83 2 0 12.03 -999 ? O4 SO4 B 5 >VAL.A 173 37.62 -21.96 51.32 37.81 -20.26 52.77 37.72 -21.11 52.04 3 0 16.92 -999 ? O4 SO4 B 5 >SER.A 174 37.82 -25.72 51.94 35.85 -26.93 51.35 36.83 -26.32 51.64 2 0 10.92 -999 ? O4 SO4 B 5 >LYS.A 175 39.87 -28.36 50.00 36.95 -33.40 49.74 38.41 -30.88 49.87 2 0 7.66 -999 ? O4 SO4 B 5 >ILE.A 176 43.01 -24.61 49.97 43.12 -23.23 49.50 43.06 -23.92 49.74 3 0 14.81 -999 ? O4 SO4 A 4 >LYS^A 177 45.99 -28.42 49.76 42.76 -33.52 47.56 44.38 -30.97 48.66 2 0 10.57 -999 ? O4 SO4 A 4 >ALA^A 178 49.71 -28.28 50.46 50.21 -27.23 51.42 49.96 -27.75 50.94 2 0 10.79 -999 ? O4 SO4 A 4 >VAL^A 179 52.03 -31.21 49.99 52.46 -32.40 48.29 52.25 -31.81 49.14 3 0 6.61 -999 ? O4 SO4 A 4 >ILE^A 180 53.78 -31.83 54.42 52.68 -31.74 55.41 53.23 -31.78 54.92 3 0 12.36 -999 ? O4 SO4 A 4 >GLU^A 181 56.54 -37.18 53.51 56.26 -38.07 55.42 56.40 -37.62 54.47 2 0 14.21 -999 ? O4 SO4 A 4 >ARG^A 182 56.91 -34.51 46.20 54.41 -34.00 44.51 55.66 -34.25 45.36 2 0 -3.00 -999 ? O4 SO4 A 4s >VAL.A 183 57.44 -40.87 48.77 56.54 -42.59 49.80 56.99 -41.73 49.29 3 0 10.91 -999 ? O3 SO4 A 4 >LYS.A 203 59.88 -34.99 51.79 62.19 -34.63 57.58 61.03 -34.81 54.68 2 0 18.01 -999 ? O4 SO4 A 4 >GLU.A 204 57.33 -31.99 48.74 57.19 -30.89 46.94 57.26 -31.44 47.85 2 0 7.02 -999 ? O4 SO4 A 4 >THR.A 205 58.17 -29.07 53.76 56.86 -27.60 52.68 57.51 -28.34 53.22 2 0 12.41 -999 ? O4 SO4 A 4 >ASP~A 206 57.76 -28.45 58.56 57.98 -26.36 58.89 57.87 -27.40 58.72 2 0 18.56 -999 ? O4 SO4 A 4 >HIS~A 207 52.78 -29.59 60.19 52.59 -31.68 60.15 52.68 -30.64 60.17 3 0 17.68 -999 ? O4 SO4 A 4 >ASP~A 208 54.83 -23.12 60.29 53.92 -23.27 62.21 54.37 -23.19 61.25 2 0 22.01 -999 ? O4 SO4 A 4 >GLN~A 209 56.97 -23.52 53.76 57.89 -21.58 53.82 57.43 -22.55 53.79 2 0 17.14 -999 ? O4 SO4 A 4 >ALA~A 210 52.11 -25.38 54.41 51.84 -26.85 54.71 51.97 -26.11 54.56 2 0 13.63 -999 ? O4 SO4 A 4 >ILE~A 211 49.98 -23.04 58.08 49.54 -23.13 59.44 49.76 -23.09 58.76 3 0 19.17 -999 ? O4 SO4 A 4 >ARG~A 212 54.15 -18.59 56.93 57.15 -17.99 57.24 55.65 -18.29 57.09 2 0 21.69 -999 ? O4 SO4 A 4 >LYS~A 213 50.61 -21.49 51.45 54.03 -26.07 49.57 52.32 -23.78 50.51 2 0 10.15 -999 ? O4 SO4 A 4 >ILE~A 214 46.69 -23.75 53.18 46.16 -24.99 53.55 46.42 -24.37 53.36 3 0 15.03 -999 ? O4 SO4 A 4 >MET~A 215 46.17 -19.31 53.83 46.09 -18.90 57.76 46.13 -19.10 55.79 2 0 21.69 -999 ? O4 SO4 A 4 >ASN~A 216 49.05 -17.30 50.32 50.53 -16.40 51.57 49.79 -16.85 50.94 2 0 19.13 -999 ? O4 SO4 A 4 >GLN~A 217 46.74 -21.29 47.33 46.54 -23.41 46.94 46.64 -22.35 47.13 2 0 12.12 -999 ? O4 SO4 A 4 >ALA~A 218 42.50 -18.78 50.71 42.22 -19.33 52.13 42.36 -19.06 51.42 2 0 19.54 -999 ? O4 SO4 A 4 >TYR~A 219 44.13 -12.82 51.55 43.64 -10.09 51.59 43.89 -11.45 51.57 3 0 17.94 -999 ? O3 SO4 A 1 >HIS~A 220 44.49 -15.32 44.81 44.48 -14.91 42.74 44.48 -15.11 43.77 3 0 16.51 -999 ? O3 SO4 A 1 >LYS~A 221 40.26 -16.78 46.55 36.56 -22.08 46.40 38.41 -19.43 46.48 2 0 16.20 -999 ? O4 SO4 B 5 >VAL~A 222 38.25 -14.61 49.04 37.79 -14.54 51.23 38.02 -14.58 50.14 3 0 16.09 -999 ? O3 SO4 A 1 >MET~A 223 39.34 -11.30 47.52 40.05 -8.77 49.43 39.69 -10.03 48.47 2 0 13.18 -999 ? O3 SO4 A 1 >VAL~A 224 38.68 -12.51 43.93 39.69 -13.78 42.44 39.19 -13.14 43.18 3 0 11.74 -999 ? O3 SO4 A 1 >HIS~A 225 35.21 -16.35 44.76 35.54 -18.19 43.82 35.37 -17.27 44.29 3 0 12.72 -999 ? O4 SO4 A 3 >ILE~A 226 34.58 -10.33 48.10 34.31 -9.92 49.47 34.45 -10.12 48.78 3 0 11.59 -999 ? O3 SO4 A 1 >THR~A 227 35.59 -8.25 44.29 37.73 -8.38 44.14 36.66 -8.32 44.21 2 0 8.04 -999 ? O3 SO4 A 1 >LYS~A 228 33.68 -9.96 41.47 37.72 -13.51 38.07 35.70 -11.74 39.77 2 0 10.49 -999 ? O1 SO4 A 1 >GLU~A 229 28.78 -11.18 45.15 27.79 -12.25 43.53 28.29 -11.72 44.34 2 0 5.82 -999 ? O4 SO4 A 3 >LEU~A 230 31.33 -5.90 45.63 31.04 -6.21 47.75 31.18 -6.06 46.69 3 0 8.19 -999 ? O3 SO4 A 1 >SER~A 231 30.54 -5.24 40.78 28.87 -6.45 39.53 29.70 -5.84 40.15 2 0 -4.30 -999 ? O2 SO4 A 1s >LYS~A 232 28.95 -2.05 39.46 29.39 2.16 34.59 29.17 0.06 37.03 2 0 -6.31 -999 ? O4 SO4 A 1s >LYS~A 233 26.13 -4.09 37.88 26.16 -8.45 34.10 26.14 -6.27 35.99 2 0 -2.89 -999 ? O1 SO4 A 3s >HIS~A 234 26.31 -8.20 41.06 26.55 -10.06 40.09 26.43 -9.13 40.58 3 0 -3.62 -999 ? O4 SO4 A 3s >MET~A 235 25.52 -2.76 43.46 27.18 -3.40 46.29 26.35 -3.08 44.88 2 0 9.50 -999 ? O3 SO4 A 1 >GLU~A 236 24.87 0.41 39.36 24.96 1.44 37.49 24.91 0.92 38.42 2 0 8.41 -999 ? O2 SO4 A 1 >HIS~A 237 19.98 -5.89 40.52 18.29 -7.11 40.75 19.14 -6.50 40.63 3 0 7.24 -999 ? O2 SO4 A 3 >TYR~A 238 22.09 -4.08 47.12 21.76 -4.27 49.88 21.93 -4.18 48.50 3 0 13.19 -999 ? O2 SO4 A 3 >GLU~A 239 22.51 1.51 45.05 24.33 1.75 43.89 23.42 1.63 44.47 2 0 11.05 -999 ? O2 SO4 A 1 >LYS~A 240 17.33 -0.41 42.71 18.34 0.96 38.90 17.83 0.28 40.80 2 0 12.78 -999 ? O2 SO4 A 3 >VAL~A 241 16.10 -3.37 44.82 16.39 -5.55 44.92 16.24 -4.46 44.87 3 0 12.57 -999 ? O2 SO4 A 3 >SER~A 242 16.11 -1.42 48.13 18.44 -0.63 48.20 17.28 -1.03 48.16 2 0 15.83 -999 ? O2 SO4 A 3 >SER~A 243 14.48 1.59 46.31 15.83 3.07 44.88 15.16 2.33 45.60 2 0 17.57 -999 ? O2 SO4 A 3 >GLU~A 244 11.60 -1.07 43.34 12.91 -2.31 42.23 12.25 -1.69 42.78 2 0 14.73 -999 ? O2 SO4 A 3 >MET~A 245 11.59 -2.44 49.13 14.15 -5.76 49.90 12.87 -4.10 49.51 2 0 16.93 -999 ? O2 SO4 A 3 >LEU.B 42 21.83 -33.97 72.60 23.60 -32.81 72.09 22.71 -33.39 72.34 3 0 22.61 -999 ? O4 SO4 B 5 >HIS.B 43 19.25 -39.35 68.83 18.71 -41.36 68.53 18.98 -40.35 68.68 3 0 20.46 -999 ? O2 SO4 B 5 >PHE.B 44 25.91 -36.56 69.68 26.16 -33.85 69.15 26.04 -35.20 69.41 3 0 18.76 -999 ? O4 SO4 B 5 >HIS.B 45 22.43 -44.33 69.98 22.12 -46.41 69.92 22.27 -45.37 69.95 3 0 17.85 -999 ? O4 SO4 B 2 >TYR.B 46 24.46 -44.77 63.34 24.22 -46.12 60.91 24.34 -45.44 62.12 3 0 12.16 -999 ? O4 SO4 B 2 >PRO.B 47 19.98 -46.80 65.49 22.17 -47.12 65.91 21.07 -46.96 65.70 3 0 14.97 -999 ? O4 SO4 B 2 >ILE.B 48 25.78 -50.94 65.71 26.65 -50.55 66.05 26.22 -50.75 65.88 3 0 10.52 -999 ? O4 SO4 B 2 >LYS.B 49 22.57 -53.47 63.25 17.81 -49.78 63.01 20.19 -51.63 63.13 2 0 14.70 -999 ? O2 SO4 B 2 >GLY.B 50 25.18 -56.11 62.42 24.63 -56.11 63.13 24.90 -56.11 62.77 1 0 7.13 -999 ? O3 SO4 B 2 >LYS.B 51 25.02 -59.61 63.81 27.01 -61.91 58.66 26.02 -60.76 61.24 2 0 6.42 -999 ? O3 SO4 B 2 >GLN.B 52 28.67 -61.53 68.53 30.13 -59.97 68.51 29.40 -60.75 68.52 2 0 11.13 -999 ? O3 SO4 B 2 >GLU.B 53 31.06 -61.12 61.64 29.04 -60.80 60.99 30.05 -60.96 61.31 2 0 5.39 -999 ? O3 SO4 B 2 >PRO.B 54 32.59 -65.70 63.74 32.57 -63.93 65.18 32.58 -64.82 64.46 3 0 10.63 -999 ? O3 SO4 B 2 >LYS.B 55 36.47 -63.37 67.00 37.35 -62.79 72.80 36.91 -63.08 69.90 2 0 17.45 -999 ? O3 SO4 B 2 >ASN.B 56 38.47 -61.95 62.85 38.58 -59.84 63.27 38.53 -60.90 63.06 2 0 10.09 -999 ? O3 SO4 B 2 >SER.B 57 41.79 -62.38 66.35 41.83 -64.67 67.15 41.81 -63.53 66.75 2 0 16.57 -999 ? O3 SO4 B 2 >HIS.B 58 42.77 -59.67 62.16 43.03 -61.09 60.63 42.90 -60.38 61.40 3 0 13.27 -999 ? O3 SO4 B 2 >LEU^B 59 43.88 -56.63 68.61 44.30 -55.46 70.39 44.09 -56.04 69.50 3 0 17.77 -999 ? O3 SO4 B 2 >VAL^B 60 42.58 -52.67 66.43 40.68 -52.07 65.34 41.63 -52.37 65.89 3 0 14.00 -999 ? O4 SO4 B 2 >VAL^B 61 43.78 -49.65 68.42 45.79 -49.28 69.20 44.78 -49.46 68.81 3 0 18.81 -999 ? O4 SO4 B 2 >LEU^B 62 39.70 -47.40 68.83 37.98 -46.48 67.91 38.84 -46.94 68.37 3 0 15.65 -999 ? O4 SO4 B 2 >ILE^B 63 43.59 -42.81 69.01 45.01 -42.44 69.24 44.30 -42.62 69.12 3 0 21.52 -999 ? O4 SO4 B 2 >GLU^B 64 38.65 -39.78 72.92 38.80 -38.88 74.81 38.72 -39.33 73.87 2 0 24.82 -999 ? O4 SO4 B 2 >PRO^B 65 36.89 -40.06 68.03 38.78 -39.07 68.70 37.84 -39.56 68.36 3 0 19.33 -999 ? O4 SO4 B 5 >LYS^B 66 40.04 -35.01 68.30 43.47 -37.63 70.77 41.75 -36.32 69.54 2 0 23.96 -999 ? O4 SO4 B 5 >ILE^B 67 35.77 -33.40 66.66 35.74 -33.98 65.40 35.75 -33.69 66.03 3 0 16.23 -999 ? O4 SO4 B 5 >GLU^B 68 40.12 -28.62 66.84 41.59 -27.36 66.00 40.86 -27.99 66.42 2 0 20.86 -999 ? O4 SO4 B 5 >ILE^B 69 33.60 -27.12 68.42 33.13 -27.64 69.63 33.37 -27.38 69.03 3 0 20.25 -999 ? O4 SO4 B 5 >ASN.B 70 33.81 -22.40 65.42 31.71 -22.58 64.99 32.76 -22.49 65.20 2 0 19.47 -999 ? O4 SO4 B 5 >LYS.B 71 33.21 -20.68 69.53 30.94 -16.25 67.13 32.07 -18.46 68.33 2 0 25.54 -999 ? O4 SO4 B 5 >VAL.B 72 29.44 -20.77 68.98 27.97 -20.37 67.39 28.70 -20.57 68.18 3 0 23.12 -999 ? O4 SO4 B 5 >ILE.B 73 29.83 -25.65 68.84 29.81 -26.58 67.87 29.82 -26.11 68.35 3 0 19.94 -999 ? O4 SO4 B 5 >PRO~B 74 26.68 -25.24 73.08 28.90 -25.19 72.77 27.79 -25.22 72.93 3 0 24.49 -999 ? O4 SO4 B 5 >GLU~B 75 33.96 -27.90 76.39 35.92 -27.29 76.98 34.94 -27.59 76.69 2 0 28.01 -999 ? O4 SO4 B 5 >SER~B 76 29.84 -29.94 76.27 27.52 -29.31 76.85 28.68 -29.63 76.56 2 0 26.75 -999 ? O4 SO4 B 5 >TYR~B 77 26.67 -29.44 72.24 24.24 -28.45 73.15 25.45 -28.95 72.69 3 0 23.19 -999 ? O4 SO4 B 5 >GLN~B 78 34.65 -30.82 71.04 36.43 -29.90 71.72 35.54 -30.36 71.38 2 0 22.51 -999 ? O4 SO4 B 5 >LYS~B 79 32.91 -33.84 74.43 36.22 -31.47 78.20 34.57 -32.65 76.31 2 0 28.23 -999 ? O4 SO4 B 5 >GLU~B 80 26.89 -35.72 73.70 26.31 -36.96 75.32 26.60 -36.34 74.51 2 0 24.52 -999 ? O4 SO4 B 5 >PHE~B 81 30.39 -34.97 67.83 30.25 -35.35 65.05 30.32 -35.16 66.44 3 0 15.39 -999 ? O4 SO4 B 5 >GLU~B 82 35.40 -35.15 70.41 36.94 -34.11 71.43 36.17 -34.63 70.92 2 0 21.62 -999 ? O4 SO4 B 5 >LYS~B 83 32.74 -39.59 73.48 29.92 -40.28 78.72 31.33 -39.94 76.10 2 0 25.78 -999 ? O4 SO4 B 2 >SER~B 84 29.92 -41.05 71.40 27.90 -39.94 72.07 28.91 -40.49 71.73 2 0 20.99 -999 ? O4 SO4 B 2 >LEU~B 85 32.78 -40.65 67.46 32.20 -39.70 65.60 32.49 -40.17 66.53 3 0 16.19 -999 ? O4 SO4 B 5 >PHE~B 86 36.62 -43.19 72.25 38.98 -44.43 73.13 37.80 -43.81 72.69 3 0 20.04 -999 ? O4 SO4 B 2 >LEU~B 87 31.45 -45.54 73.45 32.29 -45.11 75.46 31.87 -45.33 74.46 3 0 19.55 -999 ? O4 SO4 B 2 >GLN~B 88 27.97 -45.15 69.34 26.21 -44.95 68.19 27.09 -45.05 68.76 2 0 15.25 -999 ? O4 SO4 B 2 >LEU~B 89 34.15 -46.49 66.41 34.20 -45.25 64.60 34.18 -45.87 65.50 3 0 12.40 -999 ? O4 SO4 B 2 >SER~B 90 34.26 -49.67 69.77 35.84 -48.94 71.46 35.05 -49.31 70.62 2 0 16.09 -999 ? O4 SO4 B 2 >SER~B 91 30.94 -51.53 69.92 29.47 -50.63 71.56 30.21 -51.08 70.74 2 0 14.93 -999 ? O4 SO4 B 2 >PHE~B 92 31.08 -50.80 63.75 31.51 -51.35 61.06 31.30 -51.08 62.41 3 0 6.22 -999 ? O4 SO4 B 2 >LEU~B 93 35.63 -52.43 66.20 36.74 -51.17 64.77 36.18 -51.80 65.48 3 0 10.21 -999 ? O4 SO4 B 2 >GLU~B 94 34.55 -55.00 71.01 34.20 -54.25 72.96 34.38 -54.62 71.98 2 0 15.68 -999 ? O3 SO4 B 2 >ARG~B 95 27.25 -56.08 68.01 25.22 -53.91 68.81 26.24 -54.99 68.41 2 0 12.51 -999 ? O3 SO4 B 2 >LYS.B 96 32.42 -57.34 63.80 29.17 -55.35 59.99 30.79 -56.35 61.90 2 0 -2.90 -999 ? O3 SO4 B 2s >GLY.B 97 34.85 -59.76 65.50 35.02 -59.01 65.60 34.94 -59.39 65.55 1 0 9.22 -999 ? O3 SO4 B 2 >TYR.B 98 37.98 -56.14 64.12 38.18 -56.42 61.35 38.08 -56.28 62.73 3 0 8.88 -999 ? O3 SO4 B 2 >SER^B 99 39.03 -56.87 69.82 41.08 -58.15 69.94 40.05 -57.51 69.88 2 0 16.00 -999 ? O3 SO4 B 2 >VAL^B 100 39.55 -53.20 70.84 38.11 -51.63 70.26 38.83 -52.41 70.55 3 0 15.67 -999 ? O3 SO4 B 2 >SER^B 101 42.25 -51.47 72.89 44.19 -52.90 72.44 43.22 -52.18 72.66 2 0 20.23 -999 ? O3 SO4 B 2 >GLN^B 102 38.49 -47.95 73.85 36.85 -48.21 75.18 37.67 -48.08 74.51 2 0 19.96 -999 ? O4 SO4 B 2 >PHE^B 103 45.68 -46.68 74.19 46.99 -49.04 74.96 46.34 -47.86 74.57 3 0 24.19 -999 ? O4 SO4 B 2 >LYS.B 104 43.17 -41.51 74.62 38.60 -41.24 79.06 40.88 -41.38 76.84 2 0 26.70 -999 ? O4 SO4 B 2 >ASP.B 105 47.29 -39.64 73.92 46.62 -37.66 73.93 46.96 -38.65 73.93 2 0 28.36 -999 ? O4 SO4 B 5 >ALA.B 106 49.00 -42.10 70.55 49.35 -41.58 69.17 49.18 -41.84 69.86 2 0 25.52 -999 ? O4 SO4 B 2 >SER.B 107 51.42 -41.49 73.45 51.88 -39.12 73.68 51.65 -40.31 73.57 2 0 30.80 -999 ? O4 SO4 B 2 >GLU.B 108 47.81 -43.06 77.03 45.96 -43.57 78.02 46.89 -43.31 77.52 2 0 27.94 -999 ? O4 SO4 B 2 >ILE.B 109 50.30 -46.88 72.00 49.87 -47.01 70.60 50.09 -46.94 71.30 3 0 25.01 -999 ? O4 SO4 B 2 >PRO~B 110 50.71 -50.76 75.89 52.08 -49.27 74.95 51.40 -50.02 75.42 3 0 27.82 -999 ? O4 SO4 B 2 >GLN~B 111 57.54 -51.81 71.70 59.54 -52.48 72.15 58.54 -52.15 71.93 2 0 32.41 -999 ? O4 SO4 B 2 >ASP~B 112 52.65 -54.30 75.34 52.31 -56.20 76.06 52.48 -55.25 75.70 2 0 28.28 -999 ? O3 SO4 B 2 >ILE~B 113 49.01 -52.46 72.69 47.65 -53.08 73.03 48.33 -52.77 72.86 3 0 23.49 -999 ? O3 SO4 B 2 >LYS~B 114 52.08 -52.09 69.28 55.36 -46.80 68.64 53.72 -49.45 68.96 2 0 28.11 -999 ? O4 SO4 B 2 >GLU~B 115 56.27 -55.88 69.11 57.00 -56.87 67.35 56.63 -56.38 68.23 2 0 28.00 -999 ? O1 SO4 B 2 >LYS~B 116 50.38 -57.18 68.24 47.25 -61.27 67.03 48.81 -59.23 67.64 2 0 19.50 -999 ? O3 SO4 B 2 >ALA~B 117 47.74 -54.80 66.77 47.41 -53.43 67.34 47.57 -54.11 67.06 2 0 19.45 -999 ? O4 SO4 B 2 >LEU.B 118 45.36 -55.40 62.65 44.74 -55.84 60.57 45.05 -55.62 61.61 3 0 14.75 -999 ? O1 SO4 B 2 >LEU^B 119 45.43 -50.80 61.65 43.27 -50.81 61.27 44.35 -50.81 61.46 3 0 14.62 -999 ? O4 SO4 B 2 >VAL^B 120 45.58 -47.86 64.81 46.96 -46.90 66.18 46.27 -47.38 65.50 3 0 18.89 -999 ? O4 SO4 B 2 >LEU^B 121 41.12 -46.44 63.96 40.37 -47.54 62.21 40.75 -46.99 63.08 3 0 13.72 -999 ? O4 SO4 B 2 >ARG^B 122 46.76 -41.36 65.30 48.03 -38.65 66.04 47.39 -40.00 65.67 2 0 23.65 -999 ? O4 SO4 B 5 >MET^B 123 40.31 -39.47 63.86 36.26 -39.62 63.04 38.28 -39.55 63.45 2 0 14.00 -999 ? O4 SO4 B 5 >ASP^B 124 42.50 -35.39 63.60 43.65 -36.45 65.08 43.08 -35.92 64.34 2 0 19.62 -999 ? O4 SO4 B 5 >GLY^B 125 39.19 -32.72 62.31 39.11 -32.67 63.13 39.15 -32.70 62.72 1 0 14.96 -999 ? O4 SO4 B 5 >ASN^B 126 37.34 -28.62 62.92 37.22 -27.77 61.01 37.28 -28.20 61.97 2 0 14.88 -999 ? O4 SO4 B 5 >VAL^B 127 33.05 -28.91 62.78 31.36 -30.29 63.22 32.21 -29.60 63.00 3 0 13.76 -999 ? O4 SO4 B 5 >ALA^B 128 32.08 -25.25 62.77 33.13 -24.23 62.19 32.61 -24.74 62.48 2 0 16.56 -999 ? O4 SO4 B 5 >ILE^B 129 27.63 -24.03 63.69 26.47 -24.77 64.00 27.05 -24.40 63.85 3 0 17.54 -999 ? O4 SO4 B 5 >LEU^B 130 28.45 -20.08 59.41 30.22 -20.65 58.26 29.33 -20.37 58.84 3 0 17.53 -999 ? O4 SO4 B 5 >GLU^B 131 25.28 -18.91 64.28 25.47 -18.19 66.24 25.38 -18.55 65.26 2 0 23.87 -999 ? O4 SO4 B 5 >ASP^B 132 22.61 -14.74 60.97 21.77 -14.88 62.96 22.19 -14.81 61.97 2 0 25.38 -999 ? O4 SO4 A 3 >ILE^B 133 23.44 -18.13 55.97 24.57 -18.78 55.25 24.01 -18.46 55.61 3 0 18.85 -999 ? O4 SO4 A 3 >VAL^B 134 19.89 -15.68 54.29 18.62 -13.86 54.38 19.25 -14.77 54.34 3 0 17.76 -999 ? O4 SO4 A 3 >GLU^B 135 19.57 -19.87 52.17 19.78 -21.97 51.87 19.68 -20.92 52.02 2 0 17.29 -999 ? O2 SO4 B 5 >GLU.B 136 17.54 -13.42 49.10 18.10 -11.90 47.77 17.82 -12.66 48.43 2 0 12.34 -999 ? O4 SO4 A 3 >SER.B 137 12.73 -16.54 48.27 11.40 -14.59 47.83 12.06 -15.56 48.05 2 0 17.28 -999 ? O2 SO4 A 3 >ASP.B 138 12.99 -18.75 44.15 12.78 -20.82 44.73 12.89 -19.79 44.44 2 0 17.19 -999 ? O4 SO4 A 3 >ALA.B 139 8.70 -19.04 43.19 8.52 -19.38 41.73 8.61 -19.21 42.46 2 0 18.70 -999 ? O2 SO4 A 3 >LEU.B 140 9.11 -23.60 44.76 8.19 -24.83 43.20 8.65 -24.22 43.98 3 0 21.70 -999 ? O3 SO4 A 3 >SER.B 141 10.46 -21.41 48.45 12.10 -23.17 48.15 11.28 -22.29 48.30 2 0 -20.48 -999 ? O4 SO4 A 3s >GLU.B 142 7.85 -19.19 52.40 6.79 -20.26 53.87 7.32 -19.72 53.14 2 0 26.11 -999 ? O4 SO4 A 3 >GLU.B 143 14.13 -14.43 53.08 14.05 -12.31 53.23 14.09 -13.37 53.15 2 0 19.14 -999 ? O4 SO4 A 3 >LYS^B 144 14.84 -18.24 55.26 13.05 -22.47 52.42 13.94 -20.35 53.84 2 0 -20.98 -999 ? O2 SO4 B 5s >VAL^B 145 17.53 -17.46 57.80 17.75 -15.69 59.06 17.64 -16.57 58.43 3 0 22.43 -999 ? O4 SO4 A 3 >ILE^B 146 19.88 -21.52 57.24 20.02 -21.77 55.80 19.95 -21.64 56.52 3 0 18.36 -999 ? O4 SO4 B 5 >ASP^B 147 22.72 -22.39 61.82 22.28 -20.86 63.29 22.50 -21.62 62.55 2 0 20.95 -999 ? O4 SO4 B 5 >MET^B 148 25.12 -23.99 58.35 25.60 -23.66 54.14 25.36 -23.83 56.24 2 0 13.49 -999 ? O4 SO4 B 5 >SER^B 149 28.20 -26.13 59.04 27.71 -28.38 58.12 27.96 -27.25 58.58 2 0 10.66 -999 ? O4 SO4 B 5 >SER^B 150 31.61 -26.19 57.59 33.16 -24.60 58.56 32.39 -25.40 58.08 2 0 14.08 -999 ? O4 SO4 B 5 >GLY^B 151 34.25 -28.70 58.52 33.95 -28.90 57.80 34.10 -28.80 58.16 1 0 11.35 -999 ? O4 SO4 B 5 >TYR^B 152 37.35 -32.71 55.87 38.12 -34.70 54.02 37.74 -33.71 54.94 3 0 9.05 -999 ? O4 SO4 B 5 >LEU^B 153 35.68 -36.00 60.27 34.55 -35.26 61.95 35.11 -35.63 61.11 3 0 11.31 -999 ? O4 SO4 B 5 >ASN^B 154 41.04 -36.70 58.35 42.25 -37.99 57.23 41.65 -37.35 57.79 2 0 13.92 -999 ? O4 SO4 B 5 >LEU^B 155 39.09 -41.90 59.79 38.74 -43.70 60.86 38.92 -42.80 60.32 3 0 14.10 -999 ? O3 SO4 B 5 >ASN^B 156 45.09 -41.52 60.01 45.52 -39.84 58.83 45.31 -40.68 59.42 2 0 17.78 -999 ? O3 SO4 B 5 >PHE^B 157 42.80 -46.81 57.85 40.01 -46.95 57.56 41.40 -46.88 57.71 3 0 13.00 -999 ? O4 SO4 B 2 >VAL^B 158 48.12 -46.21 60.97 48.75 -44.45 62.11 48.43 -45.33 61.54 3 0 20.28 -999 ? O4 SO4 B 2 >GLU.B 159 52.97 -49.32 60.39 54.22 -50.99 60.87 53.59 -50.16 60.63 2 0 23.83 -999 ? O1 SO4 B 2 >PRO.B 160 49.77 -51.35 64.83 51.20 -49.70 64.25 50.48 -50.53 64.54 3 0 21.33 -999 ? O4 SO4 B 2 >LYS.B 161 55.26 -49.74 64.61 54.61 -55.65 64.59 54.94 -52.69 64.60 2 0 24.71 -999 ? O1 SO4 B 2 >SER.B 162 56.69 -47.28 62.00 55.74 -47.91 59.88 56.22 -47.60 60.94 2 0 22.61 -999 ? O3 SO4 A 4 >GLU.B 163 54.06 -44.72 65.33 54.57 -43.32 66.89 54.31 -44.02 66.11 2 0 26.30 -999 ? O4 SO4 A 4 >ASP.B 164 53.81 -45.46 57.92 55.93 -45.46 57.94 54.87 -45.46 57.93 2 0 19.67 -999 ? O3 SO4 A 4 >ILE^B 165 49.16 -42.21 57.65 48.84 -41.21 58.09 49.00 -41.71 57.87 3 0 17.64 -999 ? O4 SO4 A 4 >ILE^B 166 48.64 -47.72 55.47 50.00 -48.33 55.28 49.32 -48.03 55.37 3 0 19.20 -999 ? O2 SO4 A 4 >HIS^B 167 43.29 -45.60 53.34 41.60 -45.16 52.19 42.45 -45.38 52.76 3 0 14.53 -999 ? O3 SO4 B 5 >SER^B 168 43.17 -41.71 55.01 44.91 -40.24 55.69 44.04 -40.97 55.35 2 0 16.00 -999 ? O3 SO4 B 5 >PHE^B 169 37.17 -42.89 54.91 34.45 -42.84 54.13 35.81 -42.86 54.52 3 0 8.46 -999 ? O3 SO4 B 5 >GLY^B 170 37.59 -38.28 54.99 37.13 -38.90 54.73 37.36 -38.59 54.86 1 0 8.90 -999 ? O4 SO4 B 5 >ILE^B 171 33.21 -37.86 56.92 33.17 -38.52 57.57 33.19 -38.19 57.25 3 0 7.30 -999 ? O4 SO4 B 5 >ASP^B 172 32.63 -33.51 53.16 32.31 -31.44 52.78 32.47 -32.48 52.97 2 0 5.50 -999 ? O4 SO4 B 5 >VAL.B 173 30.57 -32.47 57.25 31.54 -33.00 59.14 31.06 -32.74 58.20 3 0 7.95 -999 ? O4 SO4 B 5 >SER.B 174 29.86 -29.10 55.68 31.14 -28.80 53.60 30.50 -28.95 54.64 2 0 7.81 -999 ? O4 SO4 B 5 >LYS.B 175 26.65 -27.59 54.26 26.77 -24.49 49.55 26.71 -26.04 51.90 2 0 12.10 -999 ? O4 SO4 B 5 >ILE.B 176 24.73 -30.20 57.92 24.84 -31.43 58.45 24.78 -30.81 58.19 3 0 10.22 -999 ? O4 SO4 B 5 >LYS^B 177 21.68 -26.52 57.30 21.67 -24.54 51.38 21.68 -25.53 54.34 2 0 14.12 -999 ? O2 SO4 B 5 >ALA^B 178 19.09 -25.68 59.96 19.47 -25.93 61.42 19.28 -25.81 60.69 2 0 17.78 -999 ? O2 SO4 B 5 >VAL^B 179 16.27 -23.17 59.41 14.74 -23.14 57.87 15.50 -23.16 58.64 3 0 20.39 -999 ? O2 SO4 B 5 >ILE^B 180 16.83 -20.15 63.16 18.30 -20.28 62.68 17.57 -20.21 62.92 3 0 23.33 -999 ? O4 SO4 B 5 >GLU^B 181 13.89 -16.19 62.11 14.68 -14.19 62.23 14.29 -15.19 62.17 2 0 26.67 -999 ? O4 SO4 A 3 >ARG^B 182 8.35 -21.11 57.49 6.64 -21.88 59.97 7.50 -21.49 58.73 2 0 27.82 -999 ? O2 SO4 B 5 >VAL.B 183 8.96 -15.54 55.94 9.74 -13.57 55.33 9.35 -14.55 55.64 3 0 24.18 -999 ? O2 SO4 A 3 >GLU.B 184 4.96 -18.89 56.48 3.57 -19.84 57.77 4.27 -19.36 57.12 2 0 30.72 -999 ? O2 SO4 B 5 >HIS.B 200 2.34 -12.90 58.90 0.37 -12.46 58.32 1.36 -12.68 58.61 3 0 31.50 -999 ? O2 SO4 A 3 >ARG.B 201 11.43 -11.54 60.88 13.43 -11.49 58.52 12.43 -11.51 59.70 2 0 23.85 -999 ? O4 SO4 A 3 >ILE^B 202 7.27 -17.83 61.33 6.09 -18.46 61.13 6.68 -18.14 61.23 3 0 30.44 -999 ? O2 SO4 B 5 >LYS^B 203 10.84 -18.14 64.23 12.34 -14.10 68.78 11.59 -16.12 66.50 2 0 33.24 -999 ? O4 SO4 B 5 >GLU.B 204 11.01 -22.21 61.41 11.09 -23.66 59.80 11.05 -22.94 60.61 2 0 23.47 -999 ? O2 SO4 B 5 >THR.B 205 13.94 -22.67 66.57 15.03 -24.19 65.43 14.48 -23.43 66.00 2 0 23.58 -999 ? O2 SO4 B 5 >ASP~B 206 16.44 -20.47 70.14 16.96 -22.20 71.29 16.70 -21.34 70.71 2 0 27.72 -999 ? O4 SO4 B 5 >HIS~B 207 20.98 -18.59 67.13 20.81 -17.12 65.64 20.89 -17.86 66.39 3 0 25.45 -999 ? O4 SO4 B 5 >ASP~B 208 20.76 -23.62 71.80 22.42 -23.07 72.96 21.59 -23.34 72.38 2 0 26.54 -999 ? O4 SO4 B 5 >GLN~B 209 16.49 -25.55 70.39 14.40 -25.02 70.60 15.45 -25.28 70.49 2 0 27.07 -999 ? O2 SO4 B 5 >ALA~B 210 19.93 -25.29 65.29 20.09 -23.95 64.55 20.01 -24.62 64.92 2 0 20.61 -999 ? O4 SO4 B 5 >ILE~B 211 24.08 -25.43 67.78 24.85 -24.56 68.36 24.46 -25.00 68.07 3 0 21.00 -999 ? O4 SO4 B 5 >ARG~B 212 21.51 -28.48 71.19 19.37 -27.98 73.35 20.44 -28.23 72.27 2 0 25.93 -999 ? O4 SO4 B 5 >LYS~B 213 19.90 -30.23 64.69 16.59 -25.36 63.16 18.25 -27.80 63.93 2 0 20.66 -999 ? O2 SO4 B 5 >ILE~B 214 23.90 -28.37 62.48 24.25 -27.29 61.72 24.07 -27.83 62.10 3 0 14.95 -999 ? O4 SO4 B 5 >MET~B 215 25.45 -31.76 65.13 27.67 -29.97 67.81 26.56 -30.86 66.47 2 0 17.95 -999 ? O4 SO4 B 5 >ASN~B 216 21.55 -34.78 65.46 21.15 -34.59 67.57 21.35 -34.68 66.51 2 0 18.51 -999 ? O2 SO4 B 5 >GLN~B 217 21.11 -33.43 60.39 20.40 -32.53 58.57 20.76 -32.98 59.48 2 0 11.93 -999 ? O2 SO4 B 5 >ALA~B 218 26.80 -34.52 61.32 27.50 -33.32 61.90 27.15 -33.92 61.61 2 0 11.42 -999 ? O4 SO4 B 5 >TYR~B 219 26.96 -38.58 66.00 27.83 -40.86 67.36 27.39 -39.72 66.68 3 0 16.21 -999 ? O4 SO4 B 5 >HIS~B 220 22.76 -40.03 60.68 21.71 -41.45 59.54 22.23 -40.74 60.11 3 0 11.66 -999 ? O2 SO4 B 5 >LYS~B 221 26.62 -38.97 58.62 28.34 -35.25 53.75 27.48 -37.11 56.18 2 0 -3.20 -999 ? O4 SO4 B 5s >VAL~B 222 30.02 -39.56 60.16 31.45 -38.48 61.43 30.74 -39.02 60.79 3 0 10.18 -999 ? O4 SO4 B 5 >MET~B 223 28.90 -42.86 61.74 29.99 -43.67 64.64 29.44 -43.27 63.19 2 0 13.13 -999 ? O4 SO4 B 2 >VAL~B 224 27.20 -43.93 58.48 25.37 -43.63 57.29 26.29 -43.78 57.89 3 0 9.93 -999 ? O3 SO4 B 5 >HIS~B 225 30.18 -41.11 54.87 29.00 -40.15 53.43 29.59 -40.63 54.15 3 0 -4.39 -999 ? O3 SO4 B 5s >ILE~B 226 33.21 -44.09 60.12 34.26 -43.64 61.06 33.74 -43.86 60.59 3 0 11.48 -999 ? O4 SO4 B 2 >THR~B 227 30.91 -47.91 59.56 29.11 -47.60 60.75 30.01 -47.75 60.16 2 0 7.91 -999 ? O4 SO4 B 2 >LYS~B 228 30.57 -48.39 55.79 25.32 -47.10 53.85 27.95 -47.75 54.82 2 0 9.78 -999 ? O4 SO4 B 2 >GLU~B 229 35.19 -45.94 53.98 36.75 -46.45 52.67 35.97 -46.19 53.33 2 0 10.81 -999 ? O3 SO4 B 5 >LEU~B 230 35.32 -50.08 59.26 36.73 -48.62 60.07 36.02 -49.35 59.66 3 0 7.67 -999 ? O4 SO4 B 2 >SER~B 231 33.52 -53.41 56.02 33.92 -53.27 53.62 33.72 -53.34 54.82 2 0 -4.33 -999 ? O1 SO4 B 2s >LYS~B 232 34.85 -57.01 56.06 33.67 -62.79 55.87 34.26 -59.90 55.97 2 0 -6.90 -999 ? O1 SO4 B 2s >LYS~B 233 35.81 -56.81 52.39 36.08 -57.90 47.15 35.94 -57.36 49.77 2 0 -9.82 -999 ? O1 SO4 B 2s >HIS~B 234 36.54 -51.55 52.25 35.54 -50.45 50.77 36.04 -51.00 51.51 3 0 -8.07 -999 ? O1 SO4 B 2s >MET~B 235 39.41 -54.78 56.27 39.16 -52.44 58.88 39.28 -53.61 57.58 2 0 8.72 -999 ? O4 SO4 B 2 >GLU~B 236 38.91 -60.03 55.65 37.55 -61.53 55.03 38.23 -60.78 55.34 2 0 8.03 -999 ? O1 SO4 B 2 >HIS~B 237 42.09 -54.88 49.83 43.19 -54.12 48.22 42.64 -54.50 49.03 3 0 13.06 -999 ? O1 SO4 B 2 >TYR~B 238 44.15 -52.36 56.17 46.06 -50.74 57.42 45.11 -51.55 56.80 3 0 14.38 -999 ? O1 SO4 B 2 >GLU~B 239 43.63 -57.77 58.04 41.65 -58.59 58.20 42.64 -58.18 58.12 2 0 10.67 -999 ? O1 SO4 B 2 >LYS~B 240 46.72 -58.58 53.02 42.48 -61.70 52.31 44.60 -60.14 52.67 2 0 12.68 -999 ? O1 SO4 B 2 >VAL~B 241 48.24 -55.39 51.62 47.60 -53.50 50.60 47.92 -54.45 51.11 3 0 17.09 -999 ? O1 SO4 B 2 >SER~B 242 49.92 -55.31 55.07 50.01 -55.24 57.47 49.97 -55.27 56.27 2 0 18.57 -999 ? O1 SO4 B 2