REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 08-JAN-10 3LBB COMPND PUTATIVE UNCHARACTERIZED PROTEIN SMU.793; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; SOURCE 3 ORGANISM_TAXID: 210007; SOURCE 4 STRAIN: UA159; SOURCE 5 GENE: SMU.793; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET28A AUTHOR X.-D.SU,Q.M.HOU,X.X.FAN,J.NAN,X.LIU HET SO4 A 130 5 HET SO4 B 130 5 HET CL B 131 1 SITE 1 AC1 5 HIS A 93 GLY A 95 ARG A 96 THR A 97 SITE 1 AC2 5 HIS B 93 GLY B 95 ARG B 96 THR B 97 SITE 1 AC3 1 GLU B 8 >ASN.A 4 57.55 -11.19 27.85 57.31 -13.40 27.76 57.43 -12.29 27.81 2 0 28.19 -999 ? O3 SO4 B 130 >HIS.A 5 53.33 -13.43 30.28 54.33 -15.19 30.87 53.83 -14.31 30.58 3 0 25.48 -999 ? O3 SO4 B 130 >LEU.A 6 53.94 -11.92 34.81 52.16 -12.75 35.64 53.05 -12.33 35.22 3 0 23.72 -999 ? CL CL B 131 >HIS.A 7 55.51 -6.20 33.30 54.08 -4.69 33.02 54.79 -5.44 33.16 3 0 20.26 -999 ? CL CL B 131 >GLU.A 8 58.87 -4.84 39.64 60.83 -4.98 40.45 59.85 -4.91 40.05 2 0 13.28 -999 ? CL CL B 131 >ILE^A 9 54.15 -2.41 38.11 53.07 -2.38 37.49 53.61 -2.40 37.80 3 0 15.65 -999 ? CL CL B 131 >ARG^A 10 60.60 -0.29 40.94 63.52 -1.30 40.33 62.06 -0.79 40.64 2 0 11.16 -999 ? CL CL B 131 >VAL^A 11 54.91 3.15 42.08 52.76 2.76 42.09 53.84 2.96 42.09 3 0 10.57 -999 ? CL CL B 131 >PHE.A 12 54.13 6.74 45.31 51.47 7.84 45.48 52.80 7.29 45.40 3 0 9.65 -999 ? CL CL B 131 >GLU.A 13 59.91 3.89 41.10 60.73 3.29 39.25 60.32 3.59 40.17 2 0 10.25 -999 ? CL CL B 131 >ASN.A 14 60.05 10.51 41.49 58.71 10.50 39.81 59.38 10.50 40.65 2 0 11.39 -999 ? CL CL B 131 >PHE.A 15 57.01 10.92 46.46 58.69 10.21 48.60 57.85 10.56 47.53 3 0 6.89 -999 ? CL CL B 131 >ASP^A 16 56.57 16.74 44.46 56.94 18.62 45.32 56.75 17.68 44.89 2 0 14.97 -999 ? CL CL B 131 >MET^A 17 53.99 16.35 48.36 51.83 15.43 51.05 52.91 15.89 49.71 2 0 14.26 -999 ? CL CL B 131 >VAL^A 18 52.24 19.49 47.18 51.64 20.17 45.26 51.94 19.83 46.22 3 0 17.91 -999 ? CL CL B 131 >SER^A 19 49.72 20.14 49.95 47.92 20.90 48.57 48.82 20.52 49.26 2 0 20.87 -999 ? CL CL B 131 >PHE^A 20 48.97 16.59 54.67 48.01 14.52 56.39 48.49 15.56 55.53 3 0 17.75 -999 ? CL CL B 131 >GLU^A 21 45.64 22.13 53.54 45.00 23.62 52.27 45.32 22.88 52.90 2 0 22.94 -999 ? O3 SO4 A 130 >LYS.A 22 42.28 18.59 56.57 37.83 19.35 60.80 40.05 18.97 58.69 2 0 13.63 -999 ? O3 SO4 A 130 >GLY.A 23 40.40 16.28 54.17 41.06 16.73 54.00 40.73 16.50 54.08 1 0 14.45 -999 ? O2 SO4 A 130 >HIS^A 24 42.20 19.18 49.35 42.48 19.86 47.38 42.34 19.52 48.37 3 0 20.31 -999 ? O2 SO4 A 130 >VAL^A 25 45.88 16.17 49.88 46.87 14.64 51.08 46.37 15.40 50.48 3 0 18.27 -999 ? CL CL B 131 >ILE^A 26 47.53 18.35 46.06 46.91 19.37 45.19 47.22 18.86 45.62 3 0 20.17 -999 ? CL CL B 131 >VAL^A 27 50.71 14.95 45.38 51.52 13.29 46.59 51.11 14.12 45.99 3 0 14.14 -999 ? CL CL B 131 >THR^A 28 52.45 14.97 42.04 53.09 17.05 41.70 52.77 16.01 41.87 2 0 16.55 -999 ? CL CL B 131 >THR^A 29 54.56 12.33 40.42 53.99 10.18 40.40 54.27 11.25 40.41 2 0 12.71 -999 ? CL CL B 131 >GLU^A 30 57.92 12.19 35.19 59.66 13.22 34.44 58.79 12.70 34.81 2 0 17.19 -999 ? CL CL B 131 >VAL.A 31 55.52 8.72 34.99 53.79 8.16 33.84 54.65 8.44 34.41 3 0 16.73 -999 ? CL CL B 131 >VAL~A 32 58.70 6.65 34.45 59.69 7.09 36.32 59.19 6.87 35.39 3 0 14.27 -999 ? CL CL B 131 >ASP~A 33 61.13 2.84 32.54 61.17 0.99 31.48 61.15 1.92 32.01 2 0 18.30 -999 ? CL CL B 131 >LYS~A 34 58.54 1.02 35.64 61.92 -2.65 34.11 60.23 -0.82 34.88 2 0 17.01 -999 ? CL CL B 131 >SER~A 35 55.13 2.88 35.77 55.91 5.14 36.42 55.52 4.01 36.10 2 0 14.01 -999 ? CL CL B 131 >LEU~A 36 55.14 1.84 31.13 55.62 3.84 30.51 55.38 2.84 30.82 3 0 19.56 -999 ? CL CL B 131 >ASN.A 37 50.65 -1.48 30.90 49.90 -0.31 29.26 50.28 -0.90 30.08 2 0 21.74 -999 ? O3 SO4 B 130 >TYR.A 38 51.56 -5.73 28.07 49.22 -7.12 29.15 50.39 -6.43 28.61 3 0 20.87 -999 ? O3 SO4 B 130 >TYR.A 39 49.74 -1.95 25.07 48.55 -4.45 24.75 49.14 -3.20 24.91 3 0 19.81 -999 ? O3 SO4 B 130 >GLY.A 40 54.01 2.03 26.87 53.27 1.89 27.12 53.64 1.96 26.99 1 0 23.80 -999 ? CL CL B 131 >PHE.A 41 49.60 3.95 27.01 49.33 4.42 24.25 49.47 4.19 25.63 3 0 22.91 -999 ? O3 SO4 B 130 >ALA.A 42 50.92 4.15 32.67 50.46 5.37 33.37 50.69 4.76 33.02 2 0 19.30 -999 ? CL CL B 131 >HIS~A 43 50.04 -1.47 34.96 49.32 -3.43 35.09 49.68 -2.45 35.02 3 0 19.83 -999 ? CL CL B 131 >GLY~A 44 46.08 0.83 35.50 46.79 0.56 35.84 46.43 0.69 35.67 1 0 20.94 -999 ? CL CL B 131 >GLY~A 45 47.42 -0.75 38.74 47.69 -0.08 38.33 47.56 -0.41 38.54 1 0 18.32 -999 ? CL CL B 131 >TYR~A 46 51.72 3.76 37.91 52.74 6.40 37.92 52.23 5.08 37.91 3 0 14.59 -999 ? CL CL B 131 >ILE~A 47 46.44 4.78 37.28 46.63 6.10 36.88 46.53 5.44 37.08 3 0 19.18 -999 ? CL CL B 131 >PHE~A 48 43.74 1.22 42.29 42.24 0.56 44.57 42.99 0.89 43.43 3 0 19.61 -999 ? CL CL B 131 >THR~A 49 48.02 2.74 43.64 49.67 1.33 43.86 48.85 2.03 43.75 2 0 13.30 -999 ? CL CL B 131 >LEU~A 50 48.84 7.30 41.97 50.64 7.61 40.93 49.74 7.46 41.45 3 0 14.21 -999 ? CL CL B 131 >CYH~A 51 44.97 7.13 44.17 43.71 7.54 41.74 44.34 7.33 42.95 2 0 19.32 -999 ? CL CL B 131 >ASP~A 52 45.24 3.07 46.82 45.05 2.03 48.67 45.15 2.55 47.74 2 0 16.46 -999 ? CL CL B 131 >GLN~A 53 50.43 6.59 49.25 50.83 5.38 50.99 50.63 5.99 50.12 2 0 10.56 -999 ? CL CL B 131 >ILE~A 54 46.61 10.41 47.25 47.32 10.84 46.98 46.96 10.63 47.12 3 0 15.57 -999 ? CL CL B 131 >SER~A 55 43.35 8.42 50.00 42.83 6.05 49.67 43.09 7.24 49.84 2 0 15.71 -999 ? O2 SO4 A 130 >GLY~A 56 45.19 6.98 53.04 45.22 7.74 52.70 45.21 7.36 52.87 1 0 16.06 -999 ? O2 SO4 A 130 >LEU~A 57 47.85 11.04 52.52 50.02 10.65 52.39 48.94 10.84 52.45 3 0 14.04 -999 ? CL CL B 131 >VAL~A 58 43.51 12.05 53.24 42.03 12.64 51.73 42.77 12.34 52.48 3 0 15.01 -999 ? O2 SO4 A 130 >SER~A 59 42.30 9.76 56.06 41.70 7.70 57.17 42.00 8.73 56.62 2 0 11.53 -999 ? O2 SO4 A 130 >ILE~A 60 46.85 10.45 57.83 48.09 9.96 58.11 47.47 10.20 57.97 3 0 17.11 -999 ? CL CL B 131 >SER~A 61 44.64 14.36 57.43 43.29 14.70 55.47 43.96 14.53 56.45 2 0 15.41 -999 ? O2 SO4 A 130 >THR~A 62 41.20 14.15 59.13 39.96 12.84 57.86 40.58 13.50 58.49 2 0 11.23 -999 ? O2 SO4 A 130 >GLY.A 63 42.84 12.68 62.24 42.57 12.16 61.71 42.70 12.42 61.98 1 0 13.86 -999 ? O4 SO4 A 130 >PHE^A 64 39.92 9.30 62.49 38.18 10.91 64.08 39.05 10.10 63.29 3 0 9.61 -999 ? O4 SO4 A 130 >ASP^A 65 44.45 4.52 61.86 46.34 5.48 62.41 45.39 5.00 62.14 2 0 16.40 -999 ? O2 SO4 A 130 >ALA^A 66 41.29 3.81 58.50 40.64 4.86 57.66 40.96 4.33 58.08 2 0 10.65 -999 ? O2 SO4 A 130 >VAL^A 67 41.31 0.81 56.38 41.51 -1.41 56.83 41.41 -0.30 56.60 3 0 13.60 -999 ? O2 SO4 A 130 >THR^A 68 39.76 0.73 52.90 40.76 0.85 50.94 40.26 0.79 51.92 2 0 14.70 -999 ? O2 SO4 A 130 >LEU^A 69 35.53 -1.65 53.12 34.95 -1.74 55.11 35.24 -1.70 54.12 3 0 11.32 -999 ? O2 SO4 A 130 >GLN^A 70 33.96 -1.59 47.71 33.83 -0.21 46.16 33.89 -0.90 46.93 2 0 15.35 -999 ? O2 SO4 A 130 >SER^A 71 37.25 1.07 45.94 39.49 1.05 46.77 38.37 1.06 46.35 2 0 16.56 -999 ? O2 SO4 A 130 >SER^A 72 35.94 1.97 42.55 33.71 1.30 42.67 34.83 1.63 42.61 2 0 17.83 -999 ? O2 SO4 A 130 >ILE^A 73 39.53 3.17 39.80 40.83 2.93 39.24 40.18 3.05 39.52 3 0 20.61 -999 ? O3 SO4 B 130 >ASN^A 74 36.10 5.96 36.09 34.15 5.02 36.47 35.12 5.49 36.28 2 0 17.45 -999 ? O3 SO4 B 130 >TYR^A 75 41.39 3.18 34.34 42.50 1.73 36.51 41.94 2.45 35.43 3 0 18.76 -999 ? O3 SO4 B 130 >LEU.A 76 39.03 9.52 32.10 37.33 9.73 33.34 38.18 9.62 32.72 3 0 20.57 -999 ? O3 SO4 B 130 >LYS.A 77 42.74 9.06 29.64 41.07 14.43 27.78 41.90 11.74 28.71 2 0 24.88 -999 ? O3 SO4 B 130 >SER.A 78 46.12 7.27 29.39 45.76 5.68 27.79 45.94 6.48 28.59 2 0 20.91 -999 ? O3 SO4 B 130 >GLY.A 79 49.08 8.48 31.36 49.07 7.89 30.69 49.08 8.18 31.03 1 0 22.03 -999 ? CL CL B 131 >LYS.A 80 52.25 8.57 29.24 50.10 12.62 27.81 51.18 10.59 28.53 2 0 25.48 -999 ? CL CL B 131 >LEU.A 81 56.81 7.45 29.03 58.90 6.99 29.45 57.86 7.22 29.24 3 0 20.54 -999 ? CL CL B 131 >GLY.A 82 57.18 11.54 31.21 56.48 11.29 31.43 56.83 11.41 31.32 1 0 19.77 -999 ? CL CL B 131 >ASP.A 83 52.37 12.29 32.18 51.48 12.32 30.27 51.92 12.30 31.23 2 0 22.71 -999 ? CL CL B 131 >THR^A 84 53.54 14.89 35.42 54.55 16.55 36.45 54.05 15.72 35.93 2 0 18.67 -999 ? CL CL B 131 >LEU^A 85 50.06 12.12 37.12 49.70 10.87 35.37 49.88 11.49 36.25 3 0 18.59 -999 ? CL CL B 131 >LEU^A 86 48.29 16.90 39.63 47.51 18.23 41.14 47.90 17.57 40.39 3 0 20.50 -999 ? CL CL B 131 >ILE^A 87 47.62 12.13 43.09 48.23 10.99 43.23 47.93 11.56 43.16 3 0 16.16 -999 ? CL CL B 131 >ASP^A 88 43.49 16.32 43.58 42.41 17.73 44.86 42.95 17.02 44.22 2 0 21.47 -999 ? O2 SO4 A 130 >GLY^A 89 42.36 13.47 47.22 42.41 14.30 47.24 42.39 13.88 47.23 1 0 18.06 -999 ? O2 SO4 A 130 >ARG^A 90 38.82 17.58 46.27 39.45 19.90 44.36 39.14 18.74 45.32 2 0 21.53 -999 ? O2 SO4 A 130 >CYH^A 91 37.28 13.63 51.87 36.71 12.72 54.40 36.99 13.17 53.14 2 0 9.68 -999 ? O2 SO4 A 130 >VAL^A 92 33.62 13.64 50.81 33.50 12.56 48.86 33.56 13.10 49.84 3 0 11.49 -999 ? O2 SO4 A 130 >HIS^A 93 30.84 10.33 55.08 29.77 9.84 56.79 30.30 10.08 55.93 3 0 -4.19 -999 ? O3 SO4 A 130s >ASP^A 94 34.97 13.72 57.48 36.56 13.69 58.88 35.77 13.70 58.18 2 0 8.97 -999 ? O3 SO4 A 130 >GLY.A 95 32.36 10.12 59.50 33.16 10.11 59.61 32.76 10.11 59.56 1 0 -3.58 -999 ? O2 SO4 A 130s >ARG.A 96 30.18 10.15 65.52 28.28 12.56 65.02 29.23 11.36 65.27 2 0 -6.23 -999 ? O4 SO4 A 130s >THR.A 97 32.65 5.10 61.67 30.50 4.68 62.28 31.57 4.89 61.97 2 0 -3.21 -999 ? O4 SO4 A 130s >THR^A 98 33.38 5.40 57.87 31.38 4.92 57.06 32.38 5.16 57.47 2 0 -3.25 -999 ? O2 SO4 A 130s >LYS^A 99 35.26 7.75 55.59 36.94 10.33 59.91 36.10 9.04 57.75 2 0 7.34 -999 ? O2 SO4 A 130 >VAL^A 100 34.77 8.23 51.87 32.86 7.79 50.84 33.82 8.01 51.36 3 0 8.57 -999 ? O2 SO4 A 130 >VAL^A 101 37.52 9.75 49.73 39.54 9.96 50.71 38.53 9.85 50.22 3 0 12.40 -999 ? O2 SO4 A 130 >ASP^A 102 36.45 11.90 45.59 34.41 11.17 45.43 35.43 11.53 45.51 2 0 14.86 -999 ? O2 SO4 A 130 >VAL^A 103 40.69 11.05 44.27 42.52 10.08 45.09 41.61 10.57 44.68 3 0 18.65 -999 ? O2 SO4 A 130 >THR^A 104 41.32 12.54 40.83 39.89 13.97 39.86 40.60 13.25 40.35 2 0 22.56 -999 ? O2 SO4 A 130 >VAL^A 105 44.45 12.20 38.73 45.75 10.37 38.79 45.10 11.28 38.76 3 0 20.37 -999 ? CL CL B 131 >THR^A 106 45.04 14.90 36.08 44.09 16.58 37.11 44.57 15.74 36.60 2 0 24.12 -999 ? CL CL B 131 >ASN.A 107 47.99 15.30 32.22 46.58 16.06 30.81 47.29 15.68 31.51 2 0 26.17 -999 ? CL CL B 131 >GLN.A 108 51.78 18.99 33.65 52.82 20.48 34.68 52.30 19.73 34.16 2 0 23.04 -999 ? CL CL B 131 >LEU.A 109 46.23 19.82 29.73 46.73 20.96 27.97 46.48 20.39 28.85 3 0 29.67 -999 ? CL CL B 131 >LYS.A 110 44.02 19.51 33.89 45.83 24.03 36.16 44.92 21.77 35.02 2 0 27.93 -999 ? CL CL B 131 >GLN.A 111 43.22 17.20 29.42 43.92 16.54 27.59 43.57 16.87 28.50 2 0 28.07 -999 ? O3 SO4 B 130 >GLU^A 112 39.69 15.00 35.62 37.70 15.27 36.28 38.70 15.14 35.95 2 0 25.35 -999 ? O2 SO4 A 130 >VAL^A 113 43.32 10.68 33.73 45.48 10.38 33.65 44.40 10.53 33.69 3 0 23.71 -999 ? CL CL B 131 >ALA^A 114 41.31 8.76 36.36 42.22 7.57 36.94 41.76 8.17 36.65 2 0 22.83 -999 ? O3 SO4 B 130 >LYS^A 115 38.89 9.22 39.21 34.80 12.96 38.78 36.85 11.09 39.00 2 0 21.64 -999 ? O2 SO4 A 130 >ALA^A 116 38.51 6.89 42.07 39.81 6.09 42.37 39.16 6.49 42.22 2 0 19.30 -999 ? O2 SO4 A 130 >THR^A 117 36.39 6.61 45.26 34.36 7.31 45.34 35.37 6.96 45.30 2 0 14.38 -999 ? O2 SO4 A 130 >PHE^A 118 39.95 5.00 47.78 41.72 4.55 45.67 40.83 4.77 46.73 3 0 16.43 -999 ? O2 SO4 A 130 >THR^A 119 35.15 3.58 51.15 33.13 2.90 50.72 34.14 3.24 50.94 2 0 9.86 -999 ? O2 SO4 A 130 >MET^A 120 37.03 3.25 54.49 40.06 5.89 53.42 38.54 4.57 53.96 2 0 11.34 -999 ? O2 SO4 A 130 >PHE^A 121 35.85 -0.22 59.50 35.05 -0.94 62.13 35.45 -0.58 60.81 3 0 9.43 -999 ? O2 SO4 A 130 >VAL^A 122 37.68 3.83 60.82 36.25 5.39 61.35 36.96 4.61 61.09 3 0 7.36 -999 ? O2 SO4 A 130 >THR^A 123 40.06 1.58 62.88 41.68 0.79 61.62 40.87 1.18 62.25 2 0 13.24 -999 ? O2 SO4 A 130 >GLY^A 124 41.19 4.30 65.35 41.27 4.63 64.60 41.23 4.47 64.98 1 0 12.41 -999 ? O4 SO4 A 130 >LYS^A 125 42.10 7.92 66.12 37.74 9.74 69.66 39.92 8.83 67.89 2 0 11.51 -999 ? O4 SO4 A 130 >ARG.A 126 46.84 8.78 62.14 49.69 8.09 61.31 48.27 8.44 61.72 2 0 16.94 -999 ? CL CL B 131 >LYS.A 127 47.90 9.04 68.28 50.81 12.21 71.31 49.36 10.62 69.79 2 0 23.53 -999 ? O4 SO4 A 130 >ASN.B 4 57.93 8.16 56.07 59.28 8.77 54.51 58.61 8.47 55.29 2 0 6.75 -999 ? CL CL B 131 >HIS.B 5 54.70 11.34 54.99 56.19 12.79 55.22 55.45 12.06 55.10 3 0 10.89 -999 ? CL CL B 131 >LEU.B 6 55.13 9.72 49.73 53.39 10.81 48.92 54.26 10.27 49.33 3 0 8.84 -999 ? CL CL B 131 >HIS.B 7 56.11 3.83 51.36 54.37 2.67 51.66 55.24 3.25 51.51 3 0 6.58 -999 ? CL CL B 131 >GLU.B 8 59.33 2.10 45.02 61.27 1.85 44.05 60.30 1.98 44.53 2 0 -6.11 -999 ? CL CL B 131s >ILE^B 9 54.24 0.59 46.34 53.03 0.73 46.92 53.63 0.66 46.63 3 0 9.12 -999 ? CL CL B 131 >ARG^B 10 60.40 -2.68 44.10 62.98 -1.96 45.67 61.69 -2.32 44.88 2 0 7.95 -999 ? CL CL B 131 >VAL^B 11 54.40 -5.29 42.43 52.22 -4.73 42.44 53.31 -5.01 42.43 3 0 14.44 -999 ? CL CL B 131 >PHE.B 12 53.30 -9.03 39.33 50.54 -9.68 39.10 51.92 -9.36 39.22 3 0 19.81 -999 ? CL CL B 131 >GLU.B 13 59.20 -6.68 43.76 60.11 -6.03 45.47 59.65 -6.35 44.61 2 0 11.62 -999 ? CL CL B 131 >ASN.B 14 58.78 -13.12 43.36 57.43 -12.98 44.96 58.11 -13.05 44.16 2 0 18.77 -999 ? CL CL B 131 >PHE.B 15 55.56 -13.39 38.37 57.24 -12.72 36.20 56.40 -13.05 37.29 3 0 22.14 -999 ? CL CL B 131 >ASP^B 16 54.91 -19.11 40.42 54.69 -21.13 39.68 54.80 -20.12 40.05 2 0 28.50 -999 ? CL CL B 131 >MET^B 17 52.18 -18.52 36.56 50.06 -18.05 33.95 51.12 -18.29 35.25 2 0 24.37 -999 ? O3 SO4 B 130 >VAL^B 18 50.26 -21.66 37.65 49.41 -22.15 39.65 49.84 -21.90 38.65 3 0 28.00 -999 ? O3 SO4 B 130 >SER^B 19 47.77 -22.01 34.72 45.78 -22.57 36.12 46.78 -22.29 35.42 2 0 24.42 -999 ? O3 SO4 B 130 >PHE^B 20 47.47 -18.55 29.84 46.57 -16.89 27.77 47.02 -17.72 28.80 3 0 20.25 -999 ? O3 SO4 B 130 >GLU^B 21 43.66 -23.37 31.74 42.71 -24.84 32.93 43.18 -24.11 32.34 2 0 22.84 -999 ? O3 SO4 B 130 >LYS.B 22 40.54 -20.05 28.29 35.79 -21.43 24.57 38.17 -20.74 26.43 2 0 14.60 -999 ? O2 SO4 B 130 >GLY.B 23 38.83 -17.30 30.41 39.41 -17.80 30.62 39.12 -17.55 30.52 1 0 14.19 -999 ? O3 SO4 B 130 >HIS^B 24 40.28 -20.45 35.19 40.63 -20.98 37.19 40.45 -20.72 36.19 3 0 20.11 -999 ? O3 SO4 B 130 >VAL^B 25 44.26 -17.63 34.75 45.35 -16.27 33.40 44.81 -16.95 34.07 3 0 19.73 -999 ? O3 SO4 B 130 >ILE^B 26 45.63 -19.88 38.61 44.91 -20.81 39.45 45.27 -20.35 39.03 3 0 24.30 -999 ? O3 SO4 B 130 >VAL^B 27 49.17 -16.88 39.35 50.11 -15.18 38.08 49.64 -16.03 38.72 3 0 25.39 -999 ? O3 SO4 B 130 >THR^B 28 50.76 -16.93 42.75 51.16 -19.07 43.23 50.96 -18.00 42.99 2 0 26.69 -999 ? CL CL B 131 >THR^B 29 53.17 -14.48 44.28 52.86 -12.31 44.19 53.01 -13.39 44.23 2 0 19.80 -999 ? CL CL B 131 >GLU^B 30 56.32 -14.73 49.56 58.01 -15.93 50.15 57.16 -15.33 49.85 2 0 21.05 -999 ? CL CL B 131 >VAL.B 31 54.27 -10.74 49.73 52.50 -10.01 50.73 53.39 -10.37 50.23 3 0 17.17 -999 ? CL CL B 131 >VAL~B 32 57.70 -9.06 50.22 58.58 -9.71 48.26 58.14 -9.38 49.24 3 0 14.58 -999 ? CL CL B 131 >ASP~B 33 60.49 -5.66 52.15 60.74 -3.82 53.11 60.61 -4.74 52.63 2 0 9.47 -999 ? CL CL B 131 >LYS~B 34 58.18 -3.51 49.05 60.28 1.03 49.79 59.23 -1.24 49.42 2 0 3.97 -999 ? CL CL B 131 >SER~B 35 54.64 -5.03 48.82 55.09 -7.34 48.13 54.87 -6.19 48.47 2 0 13.72 -999 ? CL CL B 131 >LEU~B 36 54.59 -3.86 53.37 54.80 -5.91 54.21 54.70 -4.89 53.79 3 0 12.55 -999 ? CL CL B 131 >ASN.B 37 50.48 -0.10 53.26 49.59 -1.20 54.88 50.03 -0.65 54.07 2 0 14.26 -999 ? CL CL B 131 >TYR.B 38 51.85 4.26 55.83 49.46 5.69 55.20 50.66 4.97 55.51 3 0 12.25 -999 ? CL CL B 131 >TYR.B 39 48.86 1.08 58.95 47.33 3.51 58.86 48.10 2.29 58.91 3 0 16.45 -999 ? CL CL B 131 >GLY.B 40 53.21 -3.27 57.60 52.49 -3.15 57.30 52.85 -3.21 57.45 1 0 14.09 -999 ? CL CL B 131 >PHE.B 41 48.76 -5.16 57.60 48.47 -5.81 60.35 48.62 -5.49 58.97 3 0 18.95 -999 ? CL CL B 131 >ALA.B 42 50.11 -5.68 51.94 49.65 -6.95 51.21 49.88 -6.31 51.58 2 0 16.65 -999 ? CL CL B 131 >HIS~B 43 50.02 -0.17 49.46 49.52 1.82 49.08 49.77 0.82 49.27 3 0 12.17 -999 ? CL CL B 131 >GLY~B 44 45.81 -1.97 48.73 46.54 -1.88 48.41 46.18 -1.93 48.57 1 0 16.90 -999 ? CL CL B 131 >GLY~B 45 47.42 -0.81 45.53 47.57 -1.49 45.92 47.49 -1.15 45.72 1 0 15.43 -999 ? CL CL B 131 >TYR~B 46 51.10 -5.57 46.61 51.81 -8.22 46.71 51.45 -6.89 46.66 3 0 15.54 -999 ? CL CL B 131 >ILE~B 47 45.74 -6.22 47.13 45.82 -7.45 47.57 45.78 -6.84 47.35 3 0 19.50 -999 ? CL CL B 131 >PHE~B 48 43.60 -2.35 42.00 42.39 -1.50 39.72 43.00 -1.93 40.86 3 0 21.20 -999 ? O3 SO4 B 130 >THR~B 49 47.60 -4.43 40.77 49.36 -3.17 40.42 48.48 -3.80 40.59 2 0 16.91 -999 ? CL CL B 131 >LEU~B 50 47.85 -8.98 42.64 49.70 -9.33 43.80 48.77 -9.15 43.22 3 0 19.74 -999 ? CL CL B 131 >CYH~B 51 44.18 -8.47 40.27 42.87 -8.69 42.69 43.52 -8.58 41.48 2 0 21.81 -999 ? O3 SO4 B 130 >ASP~B 52 44.88 -4.60 37.57 44.86 -3.55 35.77 44.87 -4.07 36.67 2 0 18.80 -999 ? O3 SO4 B 130 >GLN~B 53 49.93 -7.10 35.65 50.13 -7.04 33.49 50.03 -7.07 34.57 2 0 21.91 -999 ? O3 SO4 B 130 >ILE~B 54 45.43 -12.00 37.28 46.07 -12.48 37.49 45.75 -12.24 37.38 3 0 20.55 -999 ? O3 SO4 B 130 >SER~B 55 42.55 -9.65 34.47 42.33 -7.32 34.75 42.44 -8.49 34.61 2 0 15.70 -999 ? O3 SO4 B 130 >GLY~B 56 44.52 -8.50 31.39 44.47 -9.26 31.75 44.49 -8.88 31.57 1 0 15.94 -999 ? O3 SO4 B 130 >LEU~B 57 46.68 -12.84 31.97 48.88 -12.56 32.15 47.78 -12.70 32.06 3 0 19.86 -999 ? O3 SO4 B 130 >VAL~B 58 42.22 -13.42 31.25 40.71 -13.72 32.82 41.47 -13.57 32.04 3 0 14.73 -999 ? O3 SO4 B 130 >SER~B 59 41.31 -10.99 28.56 40.85 -8.97 27.43 41.08 -9.98 27.99 2 0 11.31 -999 ? O3 SO4 B 130 >ILE~B 60 45.75 -12.04 26.63 47.08 -11.60 26.42 46.42 -11.82 26.52 3 0 17.16 -999 ? O3 SO4 B 130 >SER~B 61 43.12 -15.80 26.99 41.71 -16.23 28.92 42.42 -16.01 27.95 2 0 15.13 -999 ? O3 SO4 B 130 >THR~B 62 39.70 -15.15 25.27 38.60 -13.70 26.49 39.15 -14.43 25.88 2 0 10.75 -999 ? O3 SO4 B 130 >GLY.B 63 41.45 -13.80 22.14 41.37 -13.28 22.69 41.41 -13.54 22.41 1 0 13.52 -999 ? O3 SO4 B 130 >PHE^B 64 38.65 -10.21 21.90 36.83 -11.68 20.31 37.74 -10.94 21.10 3 0 9.52 -999 ? O3 SO4 B 130 >ASP^B 65 43.65 -5.86 22.32 45.45 -6.94 21.77 44.55 -6.40 22.04 2 0 16.01 -999 ? O3 SO4 B 130 >ALA^B 66 40.39 -4.98 25.60 39.43 -6.03 26.18 39.91 -5.51 25.89 2 0 9.78 -999 ? O3 SO4 B 130 >VAL^B 67 41.13 -2.12 27.82 41.35 -0.01 27.47 41.24 -1.06 27.65 3 0 13.38 -999 ? O3 SO4 B 130 >THR^B 68 39.81 -1.62 31.35 40.29 -2.60 33.14 40.05 -2.11 32.25 2 0 14.03 -999 ? O3 SO4 B 130 >LEU^B 69 35.84 1.25 31.12 35.38 1.47 28.96 35.61 1.36 30.04 3 0 11.71 -999 ? O3 SO4 B 130 >GLN^B 70 33.91 0.62 36.13 33.85 -0.11 38.09 33.88 0.25 37.11 2 0 15.42 -999 ? O3 SO4 B 130 >SER^B 71 37.19 -1.63 38.32 39.34 -1.77 37.39 38.27 -1.70 37.85 2 0 16.50 -999 ? O3 SO4 B 130 >SER^B 72 35.85 -2.37 41.73 33.67 -1.52 41.25 34.76 -1.94 41.49 2 0 17.55 -999 ? O3 SO4 B 130 >ILE^B 73 39.09 -3.97 44.51 40.36 -3.92 45.01 39.72 -3.95 44.76 3 0 20.47 -999 ? O2 SO4 A 130 >ASN^B 74 35.45 -6.27 48.29 33.69 -5.15 47.97 34.57 -5.71 48.13 2 0 16.98 -999 ? O2 SO4 A 130 >TYR^B 75 40.96 -4.09 49.92 42.17 -2.81 47.77 41.57 -3.45 48.85 3 0 18.58 -999 ? O2 SO4 A 130 >LEU.B 76 37.74 -10.15 52.32 36.01 -10.07 51.00 36.88 -10.11 51.66 3 0 19.94 -999 ? O2 SO4 A 130 >LYS.B 77 41.32 -9.78 54.87 42.62 -12.99 58.85 41.97 -11.39 56.86 2 0 23.61 -999 ? O2 SO4 A 130 >SER.B 78 44.86 -8.42 55.24 45.18 -6.69 56.73 45.02 -7.55 55.99 2 0 20.45 -999 ? O2 SO4 A 130 >GLY.B 79 47.76 -9.59 53.21 47.75 -9.11 53.89 47.75 -9.35 53.55 1 0 20.14 -999 ? CL CL B 131 >LYS.B 80 50.79 -10.16 55.40 47.68 -13.81 56.65 49.24 -11.99 56.02 2 0 24.21 -999 ? CL CL B 131 >LEU.B 81 55.45 -9.47 55.69 57.61 -9.31 55.25 56.53 -9.39 55.47 3 0 16.21 -999 ? CL CL B 131 >GLY.B 82 55.45 -13.65 53.58 54.76 -13.37 53.39 55.11 -13.51 53.48 1 0 19.85 -999 ? CL CL B 131 >ASP.B 83 50.72 -14.01 52.50 49.87 -13.92 54.39 50.29 -13.97 53.45 2 0 22.53 -999 ? CL CL B 131 >THR^B 84 51.68 -16.68 49.24 52.59 -18.33 48.32 52.14 -17.50 48.78 2 0 24.77 -999 ? CL CL B 131 >LEU^B 85 48.71 -13.59 47.42 48.24 -12.29 49.19 48.47 -12.94 48.31 3 0 21.94 -999 ? CL CL B 131 >LEU^B 86 46.24 -18.42 45.05 45.57 -19.90 43.58 45.91 -19.16 44.31 3 0 27.48 -999 ? O3 SO4 B 130 >ILE^B 87 46.17 -13.63 41.55 46.85 -12.71 41.52 46.51 -13.17 41.53 3 0 23.97 -999 ? O3 SO4 B 130 >ASP^B 88 41.73 -17.43 40.95 40.61 -18.77 39.72 41.17 -18.10 40.34 2 0 21.22 -999 ? O3 SO4 B 130 >GLY^B 89 40.97 -14.46 37.28 40.91 -15.34 37.30 40.94 -14.90 37.29 1 0 17.77 -999 ? O3 SO4 B 130 >ARG^B 90 36.92 -18.22 38.34 37.34 -20.99 39.45 37.13 -19.60 38.90 2 0 20.91 -999 ? O3 SO4 B 130 >CYH^B 91 36.00 -14.25 32.63 35.41 -13.34 30.08 35.71 -13.80 31.35 2 0 9.34 -999 ? O3 SO4 B 130 >VAL^B 92 32.42 -13.52 33.56 31.67 -12.56 35.36 32.04 -13.04 34.46 3 0 10.92 -999 ? O3 SO4 B 130 >HIS^B 93 29.70 -10.29 29.36 28.74 -9.64 27.64 29.22 -9.97 28.50 3 0 -4.06 -999 ? O3 SO4 B 130s >ASP^B 94 33.65 -14.01 26.88 35.15 -14.10 25.49 34.40 -14.05 26.19 2 0 8.39 -999 ? O3 SO4 B 130 >GLY.B 95 31.36 -10.30 24.68 32.17 -10.28 24.57 31.76 -10.29 24.63 1 0 -3.13 -999 ? O3 SO4 B 130s >ARG.B 96 28.73 -9.32 18.58 26.68 -10.58 20.56 27.70 -9.95 19.57 2 0 -4.36 -999 ? O2 SO4 B 130s >THR.B 97 31.78 -5.08 22.77 29.55 -4.63 22.53 30.67 -4.85 22.65 2 0 -2.66 -999 ? O1 SO4 B 130s >THR^B 98 32.68 -5.67 26.44 30.85 -4.92 27.37 31.76 -5.30 26.90 2 0 -3.58 -999 ? O3 SO4 B 130s >LYS^B 99 34.38 -8.11 28.82 35.91 -10.69 24.42 35.15 -9.40 26.62 2 0 6.86 -999 ? O3 SO4 B 130 >VAL^B 100 33.91 -8.53 32.55 32.13 -7.83 33.58 33.02 -8.18 33.06 3 0 8.46 -999 ? O3 SO4 B 130 >VAL^B 101 36.57 -10.36 34.62 38.54 -10.74 33.71 37.56 -10.55 34.16 3 0 12.16 -999 ? O3 SO4 B 130 >ASP^B 102 35.18 -12.24 38.86 33.26 -11.23 38.96 34.22 -11.73 38.91 2 0 14.59 -999 ? O3 SO4 B 130 >VAL^B 103 39.47 -11.87 40.33 41.35 -11.15 39.41 40.41 -11.51 39.87 3 0 18.46 -999 ? O3 SO4 B 130 >THR^B 104 39.87 -13.50 43.74 38.33 -14.75 44.68 39.10 -14.12 44.21 2 0 22.38 -999 ? O3 SO4 B 130 >VAL^B 105 42.92 -13.28 45.88 44.43 -11.68 45.81 43.68 -12.48 45.85 3 0 24.94 -999 ? CL CL B 131 >THR^B 106 43.40 -16.08 48.35 42.56 -17.96 47.80 42.98 -17.02 48.07 2 0 27.89 -999 ? O3 SO4 B 130 >ASN.B 107 46.05 -16.25 52.35 44.53 -16.87 53.85 45.29 -16.56 53.10 2 0 27.78 -999 ? CL CL B 131 >GLN.B 108 49.76 -20.51 51.39 51.03 -21.98 50.51 50.39 -21.25 50.95 2 0 28.75 -999 ? CL CL B 131 >LEU.B 109 44.06 -20.43 55.50 44.78 -21.10 57.46 44.42 -20.76 56.48 3 0 31.40 -999 ? O2 SO4 A 130 >LYS.B 110 42.22 -20.46 51.17 43.14 -26.27 49.30 42.68 -23.36 50.23 2 0 33.22 -999 ? O3 SO4 B 130 >GLN.B 111 41.32 -17.87 55.26 41.92 -17.06 57.11 41.62 -17.46 56.19 2 0 26.94 -999 ? O2 SO4 A 130 >GLU^B 112 37.81 -15.84 49.14 35.97 -15.64 48.14 36.89 -15.74 48.64 2 0 25.03 -999 ? O3 SO4 B 130 >VAL^B 113 41.90 -11.66 50.79 44.04 -11.56 51.01 42.97 -11.61 50.90 3 0 24.09 -999 ? O2 SO4 A 130 >ALA^B 114 40.34 -9.53 48.09 41.46 -8.60 47.55 40.90 -9.06 47.82 2 0 22.52 -999 ? O2 SO4 A 130 >LYS^B 115 37.78 -9.72 45.27 33.29 -13.31 45.51 35.53 -11.51 45.39 2 0 21.33 -999 ? O3 SO4 B 130 >ALA^B 116 37.73 -7.43 42.23 39.13 -6.83 41.85 38.43 -7.13 42.04 2 0 19.04 -999 ? O3 SO4 B 130 >THR^B 117 35.69 -7.00 39.05 33.58 -7.57 38.95 34.64 -7.28 39.00 2 0 14.21 -999 ? O3 SO4 B 130 >PHE^B 118 39.45 -5.86 36.59 41.25 -5.90 38.73 40.35 -5.88 37.66 3 0 16.36 -999 ? O3 SO4 B 130 >THR^B 119 34.80 -3.97 33.22 32.84 -3.08 33.64 33.82 -3.52 33.43 2 0 10.01 -999 ? O3 SO4 B 130 >MET^B 120 36.62 -3.78 29.91 39.27 -6.84 30.61 37.95 -5.31 30.26 2 0 10.89 -999 ? O3 SO4 B 130 >PHE^B 121 35.61 -0.36 24.84 35.18 0.53 22.21 35.40 0.08 23.53 3 0 9.65 -999 ? O1 SO4 B 130 >VAL^B 122 36.82 -4.63 23.53 36.00 -6.45 22.75 36.41 -5.54 23.14 3 0 7.21 -999 ? O3 SO4 B 130 >THR^B 123 39.16 -2.77 21.24 40.81 -2.31 22.38 39.99 -2.54 21.81 2 0 12.52 -999 ? O3 SO4 B 130 >GLY^B 124 39.72 -5.78 18.95 40.22 -5.90 19.57 39.97 -5.84 19.26 1 0 11.61 -999 ? O1 SO4 B 130 >LYS^B 125 41.23 -9.18 18.17 39.64 -11.29 14.00 40.43 -10.23 16.09 2 0 14.66 -999 ? O1 SO4 B 130 >ARG.B 126 46.39 -11.39 22.28 49.20 -10.35 22.80 47.80 -10.87 22.54 2 0 19.71 -999 ? O3 SO4 B 130 >LYS.B 127 46.71 -10.72 16.26 48.67 -13.41 13.22 47.69 -12.07 14.74 2 0 22.93 -999 ? O1 SO4 B 130