REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-AUG-08 3EC6 COMPND GENERAL STRESS PROTEIN 26; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; SOURCE 3 ORGANISM_TAXID: 1392; SOURCE 4 STRAIN: STERNE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21DE3; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR Y.KIM,X.XU,H.CUI,A.SAVCHENKO,A.EDWARDS,W.F.ANDERSON,A.JOACHIMIAK, AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES (CSGID) HET MSE A 1 8 HET MSE A 32 8 HET MSE A 33 8 HET FAD A 139 53 HET SO4 A 140 5 SITE 1 AC1 24 THR A 16 ARG A 23 HIS A 28 PHE A 31 SITE 1 AC2 4 SER A 99 ARG A 102 ASN A 118 HOH A 159 >MET?A 1 -0.37 29.87 44.89 -2.08 32.86 43.38 -1.22 31.36 44.14 2 0 13.34 -999 ? N6A FAD A 139 >HIS~A 2 -1.27 26.49 42.43 -0.60 25.21 43.95 -0.94 25.85 43.19 3 0 19.00 -999 ? N6A FAD A 139 >LEU~A 3 -3.02 33.01 39.80 -4.45 34.34 38.84 -3.73 33.68 39.32 3 0 11.02 -999 ? N6A FAD A 139 >LYS~A 4 0.41 32.15 37.06 3.60 36.79 37.50 2.01 34.47 37.28 2 0 16.40 -999 ? N6A FAD A 139 >GLU~A 5 0.83 25.98 37.03 1.73 24.55 38.33 1.28 25.27 37.68 2 0 21.39 -999 ? N6A FAD A 139 >LYS~A 6 -3.23 28.19 35.88 -7.18 28.63 41.01 -5.21 28.41 38.45 2 0 13.19 -999 ? N6A FAD A 139 >ILE~A 7 -2.53 32.51 33.58 -2.85 33.83 33.65 -2.69 33.17 33.61 3 0 13.19 -999 ? N7A FAD A 139 >THR~A 8 0.26 29.48 31.67 2.35 29.60 32.10 1.30 29.54 31.88 2 0 19.54 -999 ? N7A FAD A 139 >THR~A 9 -1.60 26.10 31.46 -2.30 24.71 33.00 -1.95 25.40 32.23 2 0 17.09 -999 ? C8M FAD A 139 >ILE~A 10 -5.33 28.91 29.88 -6.65 28.29 29.63 -5.99 28.60 29.75 3 0 12.21 -999 ? C8M FAD A 139 >ILE~A 11 -0.94 30.95 27.72 -0.50 32.28 27.80 -0.72 31.61 27.76 3 0 17.02 -999 ? O2B FAD A 139 >GLN~A 12 0.39 24.84 28.83 1.68 24.19 30.47 1.04 24.52 29.65 2 0 19.40 -999 ? O4 SO4 A 140 >GLY~A 13 -2.96 24.48 25.66 -2.69 25.13 25.22 -2.83 24.80 25.44 1 0 14.00 -999 ? O4 SO4 A 140 >GLN.A 14 -6.50 23.80 20.57 -7.36 25.34 19.29 -6.93 24.57 19.93 2 0 8.98 -999 ? O4 SO4 A 140 >ARG.A 15 -4.00 25.81 18.67 -4.17 22.81 18.24 -4.08 24.31 18.45 2 0 6.48 -999 ? O4 SO4 A 140 >THR^A 16 -7.47 29.06 18.88 -8.57 28.49 17.11 -8.02 28.77 18.00 2 0 -9.62 -999 ? O4 SO4 A 140s >GLY^A 17 -9.00 32.02 20.69 -8.99 32.11 19.83 -8.99 32.07 20.26 1 0 12.69 -999 ? C8M FAD A 139 >VAL^A 18 -10.86 35.24 19.89 -13.03 35.29 20.03 -11.95 35.26 19.96 3 0 12.28 -999 ? O2' FAD A 139 >LEU^A 19 -8.01 38.67 18.20 -6.43 40.25 18.24 -7.22 39.46 18.22 3 0 15.32 -999 ? O2B FAD A 139 >SER^A 20 -11.48 41.57 19.62 -13.06 40.28 20.85 -12.27 40.93 20.23 2 0 11.10 -999 ? O2B FAD A 139 >THR^A 21 -10.68 45.11 18.47 -9.60 44.47 16.68 -10.14 44.79 17.57 2 0 16.03 -999 ? O2B FAD A 139 >VAL^A 22 -12.56 48.38 17.94 -13.08 49.88 19.42 -12.82 49.13 18.68 3 0 15.22 -999 ? O2B FAD A 139 >ARG^A 23 -13.70 46.81 11.10 -12.26 44.10 10.94 -12.98 45.46 11.02 2 0 -21.12 -999 ? O2B FAD A 139s >ASN.A 24 -15.51 52.29 12.22 -14.21 52.48 10.58 -14.86 52.39 11.40 2 0 23.77 -999 ? O1P FAD A 139 >ASP.A 25 -17.00 54.17 16.87 -17.60 55.08 18.68 -17.30 54.63 17.77 2 0 18.29 -999 ? O1P FAD A 139 >LYS^A 26 -17.87 49.30 16.83 -20.28 49.07 11.51 -19.08 49.18 14.17 2 0 21.08 -999 ? O1P FAD A 139 >PRO^A 27 -18.80 45.58 19.05 -17.00 46.57 18.06 -17.90 46.07 18.56 3 0 13.46 -999 ? O1P FAD A 139 >HIS^A 28 -14.07 42.79 13.73 -13.60 41.25 12.38 -13.83 42.02 13.06 3 0 -18.80 -999 ? O5' FAD A 139s >SER^A 29 -14.00 39.85 16.88 -16.11 38.81 17.55 -15.06 39.33 17.21 2 0 13.14 -999 ? O2' FAD A 139 >ALA^A 30 -12.15 37.16 14.91 -11.16 37.76 13.90 -11.66 37.46 14.40 2 0 17.18 -999 ? O1 SO4 A 140 >PHE^A 31 -12.95 32.08 15.65 -15.52 31.68 16.65 -14.23 31.88 16.15 3 0 -12.80 -999 ? C7M FAD A 139s >MET?A 32 -7.11 33.61 15.64 -7.12 36.24 13.44 -7.12 34.93 14.54 2 0 14.28 -999 ? O1 SO4 A 140 >MET?A 33 -4.36 31.14 16.62 -3.49 28.30 13.65 -3.92 29.72 15.14 2 0 6.21 -999 ? O4 SO4 A 140 >PHE^A 34 -4.16 33.84 20.70 -6.12 35.83 20.23 -5.14 34.84 20.46 3 0 15.27 -999 ? O4 SO4 A 140 >PHE^A 35 1.96 31.50 17.95 1.01 30.28 15.60 1.49 30.89 16.78 3 0 10.98 -999 ? O4 SO4 A 140 >HIS^A 36 2.96 31.84 25.16 3.75 30.05 25.89 3.35 30.94 25.53 3 0 17.50 -999 ? O4 SO4 A 140 >GLU^A 37 8.09 34.57 23.23 9.87 35.49 22.66 8.98 35.03 22.95 2 0 21.55 -999 ? O4 SO4 A 140 >ASP^A 38 6.62 35.22 29.42 8.51 34.39 29.87 7.57 34.80 29.64 2 0 23.61 -999 ? O2B FAD A 139 >PHE^A 39 2.14 35.92 31.66 2.33 34.13 33.79 2.24 35.03 32.72 3 0 16.98 -999 ? N6A FAD A 139 >VAL^A 40 2.89 38.21 25.94 4.31 39.81 25.42 3.60 39.01 25.68 3 0 18.73 -999 ? O2B FAD A 139 >LEU^A 41 -0.96 36.81 23.35 -1.92 35.58 24.85 -1.44 36.19 24.10 3 0 15.62 -999 ? O2B FAD A 139 >TYR^A 42 3.82 37.26 19.79 5.83 38.64 21.19 4.83 37.95 20.49 3 0 19.62 -999 ? O4 SO4 A 140 >VAL^A 43 -0.98 36.27 16.45 -3.14 36.45 16.53 -2.06 36.36 16.49 3 0 14.80 -999 ? O4 SO4 A 140 >ALA^A 44 0.34 35.70 12.91 1.01 34.37 12.51 0.68 35.03 12.71 2 0 -12.64 -999 ? O1 SO4 A 140s >THR^A 45 -1.62 37.49 10.22 -3.10 39.03 10.63 -2.36 38.26 10.43 2 0 -16.08 -999 ? O1 SO4 A 140s >ASP^A 46 -2.50 38.98 5.77 -2.21 40.17 4.03 -2.35 39.57 4.90 2 0 18.06 -999 ? O1 SO4 A 140 >ARG^A 47 2.48 44.62 5.09 5.06 44.38 6.82 3.77 44.50 5.96 2 0 23.21 -999 ? O1 SO4 A 140 >GLN^A 48 -2.20 44.30 2.71 -1.54 46.29 3.16 -1.88 45.30 2.94 2 0 24.22 -999 ? O1 SO4 A 140 >SER^A 49 -5.69 42.60 7.69 -6.08 41.90 10.04 -5.88 42.25 8.87 2 0 -19.08 -999 ? O1 SO4 A 140s >LYS^A 50 -8.48 44.88 8.87 -12.20 45.87 4.80 -10.34 45.37 6.83 2 0 -24.89 -999 ? O1 SO4 A 140s >LYS^A 51 -7.44 43.83 12.39 -10.89 41.77 15.57 -9.16 42.80 13.98 2 0 -16.55 -999 ? O2B FAD A 139s >ILE^A 52 -3.10 45.21 10.60 -1.94 44.78 11.30 -2.52 45.00 10.95 3 0 22.07 -999 ? O1 SO4 A 140 >THR^A 53 -6.02 48.72 10.56 -6.86 49.38 8.68 -6.44 49.05 9.62 2 0 25.44 -999 ? O2B FAD A 139 >ASP^A 54 -8.91 47.23 14.27 -10.53 46.57 13.14 -9.72 46.90 13.71 2 0 19.65 -999 ? O2B FAD A 139 >ILE^A 55 -4.15 47.04 16.07 -3.54 45.93 16.76 -3.84 46.49 16.41 3 0 19.06 -999 ? O2B FAD A 139 >GLU^A 56 -3.07 52.71 12.00 -3.82 53.42 10.13 -3.45 53.07 11.06 2 0 26.70 -999 ? O2B FAD A 139 >ASN^A 57 -7.95 53.21 14.14 -7.54 53.83 12.10 -7.74 53.52 13.12 2 0 24.09 -999 ? O2B FAD A 139 >ASN^A 58 -8.65 51.89 18.92 -9.18 51.75 20.99 -8.91 51.82 19.96 2 0 15.60 -999 ? O2B FAD A 139 >PRO^A 59 -3.64 51.68 21.45 -4.92 50.41 20.06 -4.28 51.04 20.76 3 0 17.46 -999 ? O2B FAD A 139 >ASN^A 60 -7.80 49.12 23.73 -6.94 50.72 24.79 -7.37 49.92 24.26 2 0 13.47 -999 ? O2B FAD A 139 >VAL^A 61 -7.59 44.69 22.37 -5.75 44.10 21.29 -6.67 44.39 21.83 3 0 12.66 -999 ? O2B FAD A 139 >HIS^A 62 -11.43 41.43 25.56 -12.32 40.09 26.90 -11.87 40.76 26.23 3 0 6.03 -999 ? O2B FAD A 139 >VAL^A 63 -8.57 38.15 24.04 -6.58 37.43 23.45 -7.57 37.79 23.75 3 0 10.95 -999 ? O2B FAD A 139 >LEU^A 64 -12.18 34.94 24.73 -13.80 35.92 25.63 -12.99 35.43 25.17 3 0 7.94 -999 ? O2' FAD A 139 >LEU^A 65 -7.06 32.39 25.00 -5.42 31.48 23.93 -6.24 31.93 24.47 3 0 12.95 -999 ? C8M FAD A 139 >GLY^A 66 -8.69 28.40 26.40 -9.33 28.52 25.93 -9.01 28.46 26.17 1 0 9.98 -999 ? C8M FAD A 139 >ARG^A 67 -15.76 28.60 25.49 -17.44 26.24 26.37 -16.60 27.42 25.93 2 0 -3.59 -999 ? C7M FAD A 139s >LYS^A 71 -18.47 21.74 27.74 -17.68 16.07 30.40 -18.07 18.91 29.07 2 0 13.25 -999 ? C7M FAD A 139 >LEU^A 72 -21.20 25.33 29.68 -22.93 25.65 28.39 -22.06 25.49 29.04 3 0 -4.32 -999 ? C7M FAD A 139s >ASP^A 73 -18.15 24.05 33.61 -20.13 24.79 33.98 -19.14 24.42 33.80 2 0 7.31 -999 ? C8M FAD A 139 >GLU^A 74 -14.37 23.30 28.64 -14.65 23.53 26.52 -14.51 23.41 27.58 2 0 7.41 -999 ? C7M FAD A 139 >ASP^A 75 -10.47 26.77 33.37 -8.84 25.63 32.65 -9.66 26.20 33.01 2 0 10.79 -999 ? C8M FAD A 139 >TYR^A 76 -12.50 30.96 29.47 -14.87 32.29 30.09 -13.68 31.63 29.78 3 0 -4.74 -999 ? C8M FAD A 139s >ILE^A 77 -7.13 33.52 30.36 -5.76 33.08 30.15 -6.44 33.30 30.26 3 0 11.18 -999 ? C2B FAD A 139 >GLU^A 78 -12.02 37.17 29.84 -13.40 38.67 30.54 -12.71 37.92 30.19 2 0 -2.88 -999 ? O3B FAD A 139s >VAL^A 79 -6.74 39.30 28.43 -4.83 38.44 27.78 -5.79 38.87 28.10 3 0 9.33 -999 ? O2B FAD A 139 >GLU^A 80 -9.06 43.53 29.53 -9.84 44.53 31.24 -9.45 44.03 30.39 2 0 5.05 -999 ? O2B FAD A 139 >GLY^A 81 -3.91 44.97 26.78 -4.54 45.05 26.20 -4.22 45.01 26.49 1 0 11.69 -999 ? O2B FAD A 139 >LEU^A 82 -1.58 48.32 24.25 -2.45 50.21 24.87 -2.01 49.27 24.56 3 0 15.91 -999 ? O2B FAD A 139 >ALA^A 83 -1.40 45.68 20.67 -2.51 45.10 19.78 -1.95 45.39 20.23 2 0 16.95 -999 ? O2B FAD A 139 >SER^A 84 1.40 46.60 18.30 3.36 46.16 19.63 2.38 46.38 18.97 2 0 21.63 -999 ? O2B FAD A 139 >ILE^A 85 2.57 45.70 13.75 1.53 44.83 13.36 2.05 45.27 13.55 3 0 23.33 -999 ? O1 SO4 A 140 >GLU^A 86 7.29 41.28 16.83 8.91 42.53 17.41 8.10 41.90 17.12 2 0 24.25 -999 ? O4 SO4 A 140 >GLU^A 87 7.00 43.89 10.93 6.83 44.61 8.96 6.92 44.25 9.94 2 0 23.99 -999 ? O1 SO4 A 140 >ASP^A 88 11.07 40.35 15.76 12.80 39.36 16.41 11.93 39.85 16.09 2 0 23.90 -999 ? O4 SO4 A 140 >SER^A 89 12.37 37.66 12.04 14.73 38.03 12.06 13.55 37.84 12.05 2 0 23.82 -999 ? O1 SO4 A 140 >THR^A 90 13.28 35.50 15.06 14.94 35.42 16.44 14.11 35.46 15.75 2 0 22.95 -999 ? O4 SO4 A 140 >LEU^A 91 8.96 36.67 17.18 9.19 37.19 19.25 9.08 36.93 18.22 3 0 20.19 -999 ? O4 SO4 A 140 >LYS^A 92 8.16 35.13 13.00 8.66 38.89 8.75 8.41 37.01 10.88 2 0 20.06 -999 ? O1 SO4 A 140 >ASN^A 93 11.90 32.06 12.35 12.73 30.11 12.04 12.32 31.08 12.19 2 0 17.86 -999 ? O4 SO4 A 140 >LYS^A 94 9.71 30.73 15.88 10.35 31.69 22.10 10.03 31.21 18.99 2 0 19.51 -999 ? O4 SO4 A 140 >PHE^A 95 5.45 32.44 17.29 6.14 33.49 19.79 5.80 32.97 18.54 3 0 15.53 -999 ? O4 SO4 A 140 >TRP^A 96 6.52 28.02 8.99 3.85 30.21 7.04 5.19 29.12 8.02 3 0 10.78 -999 ? O1 SO4 A 140 >ASN^A 97 3.20 25.94 12.50 1.39 26.92 12.93 2.30 26.43 12.71 2 0 6.67 -999 ? O4 SO4 A 140 >ASN^A 98 2.02 23.58 7.72 4.03 23.27 6.98 3.03 23.42 7.35 2 0 8.00 -999 ? O1 SO4 A 140 >SER^A 99 -1.62 25.90 9.70 -1.95 24.54 11.65 -1.78 25.22 10.68 2 0 -2.60 -999 ? O4 SO4 A 140s >LEU^A 100 0.44 30.31 9.35 0.56 31.06 11.33 0.50 30.68 10.34 3 0 8.74 -999 ? O1 SO4 A 140 >LYS^A 101 -0.57 28.49 5.06 2.54 27.09 1.80 0.98 27.79 3.43 2 0 10.62 -999 ? O1 SO4 A 140 >ARG^A 102 -6.44 27.49 7.59 -5.87 24.64 8.64 -6.15 26.07 8.11 2 0 -2.94 -999 ? O1 SO4 A 140s >TRP^A 103 -6.31 33.19 6.66 -5.75 30.56 9.58 -6.03 31.88 8.12 3 0 -9.31 -999 ? O1 SO4 A 140s >LEU^A 104 1.09 33.65 5.76 0.94 35.39 6.93 1.02 34.52 6.35 3 0 12.79 -999 ? O1 SO4 A 140 >LEU^A 105 3.39 32.42 0.75 2.29 32.99 -1.08 2.84 32.70 -0.17 3 0 15.10 -999 ? O1 SO4 A 140 >ARG^A 106 8.13 31.67 0.92 6.34 30.94 -1.43 7.24 31.31 -0.25 2 0 16.73 -999 ? O1 SO4 A 140 >PRO^A 107 8.90 30.24 7.10 7.61 31.92 6.43 8.25 31.08 6.76 3 0 14.57 -999 ? O1 SO4 A 140 >GLU^A 108 11.71 33.34 4.05 11.27 31.20 3.99 11.49 32.27 4.02 2 0 17.82 -999 ? O1 SO4 A 140 >ASP^A 109 4.92 35.44 3.35 3.34 36.32 2.24 4.13 35.88 2.79 2 0 16.65 -999 ? O1 SO4 A 140 >PRO^A 110 6.68 39.81 0.86 6.61 39.18 2.99 6.64 39.49 1.92 3 0 20.81 -999 ? O1 SO4 A 140 >ASN^A 111 1.75 39.45 3.30 1.69 40.40 1.36 1.72 39.93 2.33 2 0 19.90 -999 ? O1 SO4 A 140 >TYR^A 112 4.59 35.98 8.74 4.97 34.57 11.09 4.78 35.27 9.91 3 0 14.85 -999 ? O1 SO4 A 140 >VAL^A 113 3.49 40.14 10.52 2.53 41.99 9.80 3.01 41.07 10.16 3 0 19.24 -999 ? O1 SO4 A 140 >LEU^A 114 3.84 38.88 15.11 4.68 36.89 15.17 4.26 37.88 15.14 3 0 17.60 -999 ? O4 SO4 A 140 >ILE^A 115 -1.22 41.10 16.27 -2.54 41.62 16.05 -1.88 41.36 16.16 3 0 19.54 -999 ? O4 SO4 A 140 >LYS^A 116 1.97 41.53 19.74 7.16 43.63 22.64 4.56 42.58 21.19 2 0 23.06 -999 ? O2B FAD A 139 >ILE^A 117 -1.64 40.92 22.76 -2.91 40.61 22.52 -2.27 40.76 22.64 3 0 14.85 -999 ? O2B FAD A 139 >ASN^A 118 1.96 44.58 25.78 3.21 44.92 27.44 2.58 44.75 26.61 2 0 -17.97 -999 ? O2B FAD A 139s >PRO^A 119 0.36 40.56 29.28 -0.62 42.29 28.19 -0.13 41.42 28.74 3 0 14.11 -999 ? O2B FAD A 139 >ASP^A 120 -3.02 46.01 31.16 -1.88 47.37 29.94 -2.45 46.69 30.55 2 0 13.47 -999 ? O2B FAD A 139 >THR^A 121 -4.77 42.39 33.02 -6.25 43.43 34.20 -5.51 42.91 33.61 2 0 7.59 -999 ? N3A FAD A 139 >ILE^A 122 -4.19 37.65 32.49 -3.43 36.76 31.59 -3.81 37.21 32.04 3 0 11.00 -999 ? O2B FAD A 139 >TYR^A 123 -10.06 39.24 34.14 -10.28 41.98 34.60 -10.17 40.61 34.37 3 0 -4.02 -999 ? N9A FAD A 139s >TYR^A 124 -7.74 31.34 35.84 -8.09 28.59 35.74 -7.92 29.96 35.79 3 0 11.50 -999 ? N7A FAD A 139 >ILE^A 125 -13.02 32.71 33.52 -13.62 33.55 32.92 -13.32 33.13 33.22 3 0 6.44 -999 ? O4' FAD A 139 >ASP^A 126 -13.55 27.92 35.69 -15.54 28.38 35.43 -14.55 28.15 35.56 2 0 6.86 -999 ? C8M FAD A 139 >PRO^A 133 -13.77 36.69 36.76 -13.04 35.98 38.77 -13.40 36.34 37.76 3 0 -3.68 -999 ? N7A FAD A 139s >GLU^A 134 -8.60 33.82 41.28 -7.61 31.98 41.15 -8.11 32.90 41.21 2 0 10.00 -999 ? N6A FAD A 139 >PHE^A 135 -7.59 40.51 38.71 -7.90 42.29 40.87 -7.74 41.40 39.79 3 0 -4.47 -999 ? N6A FAD A 139s >LEU^A 136 -2.24 38.04 36.56 -0.18 37.38 36.90 -1.21 37.71 36.73 3 0 11.74 -999 ? N6A FAD A 139 >ARG^A 137 -3.19 44.87 39.56 -1.04 43.75 41.49 -2.11 44.31 40.53 2 0 11.67 -999 ? N6A FAD A 139 >LEU^A 138 1.16 41.77 33.27 1.28 39.61 33.61 1.22 40.69 33.44 3 0 14.75 -999 ? N6A FAD A 139