REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 04-DEC-06 2O4T COMPND BH3976 PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 15-113; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; SOURCE 3 ORGANISM_TAXID: 86665; SOURCE 4 GENE: 10176601; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET PEG A 1 7 HET PEG A 2 7 SITE 1 AC1 4 GLU A 33 TYR A 37 VAL A 78 HOH A 148 SITE 1 AC2 4 ASP A 72 VAL A 73 THR A 74 PHE A 81 >HIS.A 16 16.11 18.85 48.81 16.28 20.12 50.48 16.19 19.48 49.64 3 0 29.88 -999 ? O1 PEG A 1 >VAL.A 17 17.64 14.91 44.61 19.31 15.61 43.29 18.47 15.26 43.95 3 0 23.61 -999 ? O1 PEG A 1 >SER~A 18 17.46 11.24 45.03 17.33 9.04 44.39 17.39 10.14 44.71 2 0 18.25 -999 ? O1 PEG A 1 >ARG~A 19 21.04 9.73 50.41 18.37 9.75 51.97 19.70 9.74 51.19 2 0 22.58 -999 ? O1 PEG A 1 >VAL~A 20 20.62 7.42 43.63 19.30 5.90 42.76 19.96 6.66 43.20 3 0 15.10 -999 ? O1 PEG A 1 >GLU~A 21 19.04 11.12 40.85 18.54 9.20 40.05 18.79 10.16 40.45 2 0 16.94 -999 ? O1 PEG A 1 >LYS~A 22 24.37 11.26 43.83 21.76 14.86 48.33 23.06 13.06 46.08 2 0 24.55 -999 ? O1 PEG A 1 >LEU~A 23 25.47 6.55 43.02 24.71 5.11 44.42 25.09 5.83 43.72 3 0 14.71 -999 ? O1 PEG A 1 >PRO~A 24 30.43 6.96 42.98 28.75 7.70 41.66 29.59 7.33 42.32 3 0 17.00 -999 ? O1 PEG A 1 >ASP~A 26 30.84 2.99 37.44 32.09 3.97 35.99 31.47 3.48 36.71 2 0 14.65 -999 ? C1 PEG A 1 >TYR~A 27 28.60 2.83 42.81 30.59 1.80 44.44 29.60 2.32 43.62 3 0 11.99 -999 ? C1 PEG A 2 >GLN~A 28 24.32 6.71 39.39 23.91 8.71 38.79 24.11 7.71 39.09 2 0 16.01 -999 ? O1 PEG A 1 >ILE~A 29 26.05 1.81 34.96 25.59 2.16 33.75 25.82 1.99 34.36 3 0 10.18 -999 ? C1 PEG A 1 >VAL~A 30 24.90 -1.16 37.95 26.51 -2.47 38.76 25.71 -1.82 38.35 3 0 6.48 -999 ? O1 PEG A 1 >TYR~A 31 20.74 1.42 41.92 18.78 1.42 43.93 19.76 1.42 42.93 3 0 10.43 -999 ? O1 PEG A 1 >GLU~A 33 22.99 -3.13 34.67 24.87 -4.13 34.61 23.93 -3.63 34.64 2 0 -4.32 -999 ? C1 PEG A 1s >ILE~A 34 20.43 -3.72 40.81 21.17 -4.04 41.97 20.80 -3.88 41.39 3 0 5.27 -999 ? O1 PEG A 1 >GLN~A 35 16.71 -0.02 40.13 16.18 2.06 39.84 16.44 1.02 39.99 2 0 11.22 -999 ? O1 PEG A 1 >LYS~A 36 15.41 -4.48 36.29 12.57 -3.10 31.76 13.99 -3.79 34.02 2 0 11.50 -999 ? C2 PEG A 1 >TYR~A 37 18.41 -9.41 38.40 18.81 -12.10 39.08 18.61 -10.76 38.74 3 0 -5.19 -999 ? O1 PEG A 1s >LEU~A 38 15.29 -6.49 42.10 16.78 -6.86 43.58 16.04 -6.67 42.84 3 0 8.13 -999 ? O1 PEG A 1 >PHE~A 39 10.18 -5.32 37.83 7.55 -5.16 36.94 8.87 -5.24 37.39 3 0 13.40 -999 ? O1 PEG A 1 >LYS~A 40 11.88 -9.79 37.47 14.49 -9.26 33.70 13.19 -9.52 35.59 2 0 8.22 -999 ? C2 PEG A 1 >VAL~A 41 13.20 -12.06 40.33 15.26 -12.48 39.65 14.23 -12.27 39.99 3 0 9.74 -999 ? O1 PEG A 1 >GLY~A 42 12.72 -10.15 43.61 12.03 -10.32 43.17 12.37 -10.24 43.39 1 0 11.63 -999 ? O1 PEG A 1 >PRO.A 43 11.45 -8.86 47.60 10.48 -9.64 45.69 10.96 -9.25 46.65 3 0 14.60 -999 ? O1 PEG A 1 >VAL.A 44 6.69 -8.73 43.99 5.47 -10.54 43.78 6.08 -9.64 43.89 3 0 17.46 -999 ? O1 PEG A 1 >GLU~A 45 4.37 -8.23 48.48 5.52 -9.99 48.42 4.95 -9.11 48.45 2 0 20.09 -999 ? O1 PEG A 1 >LEU~A 46 4.69 -1.83 46.31 4.66 0.08 45.33 4.67 -0.87 45.82 3 0 20.34 -999 ? O1 PEG A 1 >ASN~A 47 6.14 -2.21 51.07 4.59 -0.81 50.93 5.37 -1.51 51.00 2 0 23.00 -999 ? O1 PEG A 1 >GLU~A 48 7.63 -6.84 51.20 7.49 -8.84 51.78 7.56 -7.84 51.49 2 0 20.54 -999 ? O1 PEG A 1 >GLY~A 49 10.67 -4.35 46.80 10.67 -3.89 47.49 10.67 -4.12 47.15 1 0 15.04 -999 ? O1 PEG A 1 >ILE~A 50 10.64 0.39 48.05 9.98 1.54 47.79 10.31 0.96 47.92 3 0 17.74 -999 ? O1 PEG A 1 >GLY~A 51 13.08 -2.00 51.01 13.26 -2.19 50.22 13.17 -2.10 50.62 1 0 17.08 -999 ? O1 PEG A 1 >LEU~A 52 14.88 -5.44 48.24 16.06 -7.17 47.80 15.47 -6.31 48.02 3 0 12.50 -999 ? O1 PEG A 1 >LEU~A 53 15.27 -0.79 45.83 14.92 -1.23 43.72 15.10 -1.01 44.77 3 0 11.85 -999 ? O1 PEG A 1 >SER~A 54 16.96 0.83 49.59 14.85 1.79 50.15 15.91 1.31 49.87 2 0 17.13 -999 ? O1 PEG A 1 >GLU~A 55 19.98 -3.89 52.19 19.32 -5.72 52.93 19.65 -4.80 52.56 2 0 11.62 -999 ? C4 PEG A 2 >ILE~A 56 20.74 -2.76 46.56 20.75 -3.79 45.59 20.74 -3.27 46.08 3 0 9.54 -999 ? O1 PEG A 1 >LEU~A 57 20.31 2.55 47.57 20.49 4.67 47.06 20.40 3.61 47.32 3 0 14.69 -999 ? O1 PEG A 1 >GLY~A 58 23.17 1.72 51.00 23.35 1.24 50.39 23.26 1.48 50.70 1 0 14.07 -999 ? O2 PEG A 2 >PHE~A 59 25.26 -3.50 50.00 24.91 -5.90 51.31 25.08 -4.70 50.66 3 0 7.79 -999 ? C4 PEG A 2 >PHE~A 60 25.36 0.39 44.99 25.12 -1.70 43.24 25.24 -0.66 44.12 3 0 9.80 -999 ? O1 PEG A 1 >GLU~A 61 24.38 5.69 49.08 22.86 6.50 50.35 23.62 6.09 49.72 2 0 18.20 -999 ? O2 PEG A 2 >GLU~A 62 30.04 1.49 53.49 31.10 3.13 54.38 30.57 2.31 53.93 2 0 14.08 -999 ? C1 PEG A 2 >GLY~A 63 30.99 1.39 48.67 30.84 2.16 48.89 30.92 1.78 48.78 1 0 10.45 -999 ? C1 PEG A 2 >ALA~A 64 31.47 4.84 47.14 30.35 5.77 46.68 30.91 5.30 46.91 2 0 14.75 -999 ? C1 PEG A 2 >ALA~A 65 32.47 6.38 50.51 31.55 6.47 51.73 32.01 6.43 51.12 2 0 16.04 -999 ? C1 PEG A 2 >ALA~A 66 34.94 3.56 51.09 34.49 2.13 51.39 34.72 2.85 51.24 2 0 12.01 -999 ? C1 PEG A 2 >GLY.A 67 36.62 4.28 47.69 36.19 3.62 47.83 36.41 3.95 47.76 1 0 13.54 -999 ? O1 PEG A 2 >LYS.A 68 35.53 0.94 46.19 38.06 -2.42 49.57 36.80 -0.74 47.88 2 0 8.49 -999 ? O1 PEG A 2 >GLY~A 69 34.54 0.44 42.57 34.29 0.01 43.31 34.42 0.23 42.94 1 0 10.06 -999 ? O1 PEG A 2 >VAL~A 70 31.00 -0.89 42.21 29.47 -0.94 40.58 30.24 -0.92 41.39 3 0 9.90 -999 ? O1 PEG A 2 >LEU~A 71 32.74 -4.73 39.78 31.54 -5.11 37.99 32.14 -4.92 38.88 3 0 8.54 -999 ? O1 PEG A 2 >ASP~A 72 35.27 -3.56 44.78 36.92 -3.50 43.52 36.10 -3.53 44.15 2 0 -6.92 -999 ? O1 PEG A 2s >VAL~A 73 30.86 -4.24 46.17 29.75 -2.49 46.82 30.30 -3.36 46.49 3 0 -5.87 -999 ? C1 PEG A 2s >THR~A 74 28.75 -6.60 44.03 27.88 -5.39 42.49 28.31 -5.99 43.26 2 0 -6.85 -999 ? O2 PEG A 2s >GLY~A 75 31.42 -8.75 42.44 30.87 -8.18 42.10 31.14 -8.47 42.27 1 0 4.26 -999 ? C2 PEG A 2 >THR.A 76 31.35 -9.29 38.63 33.25 -10.09 38.02 32.30 -9.69 38.32 2 0 8.42 -999 ? O1 PEG A 2 >ASP~A 77 28.55 -13.04 39.48 26.94 -14.33 38.96 27.74 -13.69 39.22 2 0 7.09 -999 ? C4 PEG A 1 >VAL~A 78 25.89 -8.93 39.92 25.77 -6.82 39.36 25.83 -7.88 39.64 3 0 -4.15 -999 ? C1 PEG A 1s >ALA~A 79 22.91 -11.26 39.62 22.46 -12.11 38.45 22.68 -11.69 39.03 2 0 4.96 -999 ? C1 PEG A 1 >ALA~A 80 24.56 -13.52 42.27 25.87 -14.26 42.18 25.21 -13.89 42.22 2 0 5.21 -999 ? O4 PEG A 2 >PHE~A 81 25.26 -7.98 45.10 25.02 -5.89 46.94 25.14 -6.93 46.02 3 0 -5.31 -999 ? C4 PEG A 2s >CYH~A 82 21.10 -9.75 44.14 20.96 -7.83 42.23 21.03 -8.79 43.18 2 0 4.95 -999 ? O1 PEG A 1 >ASP~A 83 20.88 -14.60 43.77 20.19 -14.68 41.74 20.54 -14.64 42.75 2 0 8.87 -999 ? O1 PEG A 1 >ALA~A 84 21.95 -13.55 48.01 23.48 -13.39 48.27 22.71 -13.47 48.14 2 0 4.18 -999 ? O4 PEG A 2 >LEU~A 85 19.84 -9.35 48.99 21.56 -8.16 49.55 20.70 -8.75 49.27 3 0 7.69 -999 ? O4 PEG A 2 >ILE.A 86 16.15 -12.56 46.50 15.60 -12.20 45.28 15.88 -12.38 45.89 3 0 11.30 -999 ? O4 PEG A 2 >GLY.A 87 16.81 -15.92 49.75 16.35 -15.34 49.95 16.58 -15.63 49.85 1 0 11.43 -999 ? O4 PEG A 2 >ASP.A 88 14.41 -15.61 53.61 15.92 -14.52 54.74 15.17 -15.07 54.17 2 0 13.99 -999 ? O4 PEG A 2 >SER~A 89 12.19 -11.90 53.69 9.89 -12.58 53.80 11.04 -12.24 53.74 2 0 18.65 -999 ? O4 PEG A 2 >THR~A 91 15.16 -9.00 57.08 17.05 -8.56 56.18 16.10 -8.78 56.63 2 0 14.25 -999 ? C4 PEG A 2 >TYR~A 92 10.16 -6.21 54.52 8.08 -4.40 54.31 9.12 -5.30 54.41 3 0 20.73 -999 ? O4 PEG A 2 >ALA~A 93 9.96 -8.77 58.52 9.86 -10.31 58.63 9.91 -9.54 58.58 2 0 21.06 -999 ? O4 PEG A 2 >ASP~A 94 13.84 -8.10 61.23 15.01 -7.22 62.77 14.43 -7.66 62.00 2 0 20.47 -999 ? C4 PEG A 2 >LEU~A 95 13.05 -3.57 59.07 15.19 -3.30 59.02 14.12 -3.43 59.04 3 0 19.67 -999 ? C4 PEG A 2 >TYR~A 96 6.43 -4.75 58.85 3.74 -4.17 58.57 5.09 -4.46 58.71 3 0 26.23 -999 ? O4 PEG A 2 >GLN~A 97 7.22 -7.77 64.77 7.53 -9.86 65.20 7.38 -8.81 64.98 2 0 27.03 -999 ? O4 PEG A 2 >SER~A 99 8.72 -0.28 63.67 9.75 0.19 61.53 9.24 -0.05 62.60 2 0 25.70 -999 ? C4 PEG A 2 >ILE~A 100 4.59 -2.65 64.66 3.65 -3.39 64.11 4.12 -3.02 64.39 3 0 30.40 -999 ? C4 PEG A 2 >GLN~A 101 8.67 -3.01 70.11 7.63 -3.77 71.83 8.15 -3.39 70.97 2 0 32.62 -999 ? C4 PEG A 2 >GLN~A 102 10.48 1.10 68.03 12.25 1.99 67.28 11.36 1.54 67.65 2 0 28.54 -999 ? C4 PEG A 2 >HIS~A 103 4.89 3.64 64.50 5.84 4.48 62.82 5.37 4.06 63.66 3 0 31.74 -999 ? C4 PEG A 2 >VAL~A 104 3.55 2.10 70.36 3.39 0.23 71.55 3.47 1.16 70.96 3 0 36.15 -999 ? C4 PEG A 2 >ASP.A 105 7.74 4.20 71.68 8.24 2.15 72.06 7.99 3.18 71.87 2 0 34.25 -999 ? C4 PEG A 2