REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 30-OCT-07 3B7C COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; SOURCE 3 ORGANISM_TAXID: 211586; SOURCE 4 STRAIN: MR-1; SOURCE 5 GENE: NP_715767.1, SO_0125; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 26 8 HET MSE A 36 16 HET MSE A 76 8 HET MSE A 83 16 HET MSE A 116 8 HET CL A 122 1 HET EDO A 123 4 HET EDO A 124 4 HET EDO A 125 4 HET EDO A 126 4 HET EDO A 127 4 HET EDO A 128 4 SITE 1 AC1 3 SER A 78 ASN A 79 HOH A 212 SITE 1 AC2 8 VAL A 7 LYS A 11 GLU A 14 LYS A 68 SITE 1 AC3 3 GLY A 20 TYR A 58 HOH A 234 SITE 1 AC4 8 PRO A 59 ASP A 60 SER A 63 MSE A 76 SITE 1 AC5 4 GLU A 66 ASP A 89 LYS A 91 HOH A 219 SITE 1 AC6 7 TRP A 88 PRO A 97 THR A 98 ASP A 110 SITE 1 AC7 7 GLN A 13 TYR A 25 TYR A 29 PHE A 69 >MET?A 1 11.36 29.15 -1.79 13.68 27.59 -4.30 12.52 28.37 -3.05 2 0 11.34 -999 ? O1 EDO A 125 >PRO.A 2 9.18 32.62 -3.36 8.73 30.69 -2.32 8.96 31.65 -2.84 3 0 8.78 -999 ? O2 EDO A 125 >THR.A 3 6.39 27.79 -3.81 7.42 27.11 -5.59 6.91 27.45 -4.70 2 0 10.17 -999 ? C2 EDO A 125 >ASP.A 4 8.66 25.63 -0.03 9.79 24.35 -1.23 9.23 24.99 -0.63 2 0 10.85 -999 ? C2 EDO A 123 >ASP.A 5 6.25 30.11 1.67 8.23 30.27 2.47 7.24 30.19 2.07 2 0 12.76 -999 ? C2 EDO A 123 >ILE.A 6 2.55 29.09 -2.10 2.20 29.95 -3.13 2.38 29.52 -2.61 3 0 9.16 -999 ? C2 EDO A 123 >VAL.A 7 2.34 24.85 -0.37 3.24 23.05 -1.27 2.79 23.95 -0.82 3 0 -4.36 -999 ? C2 EDO A 123s >GLN.A 8 3.77 25.67 5.68 3.14 23.80 6.53 3.45 24.74 6.11 2 0 7.22 -999 ? O2 EDO A 123 >LEU.A 9 -0.21 29.02 2.57 -1.90 30.42 2.12 -1.06 29.72 2.35 3 0 7.45 -999 ? C1 EDO A 128 >LEU.A 10 -2.60 25.05 0.49 -3.62 26.33 -0.98 -3.11 25.69 -0.25 3 0 4.71 -999 ? C1 EDO A 123 >GLY.A 12 -1.74 24.64 7.22 -2.27 24.47 6.63 -2.01 24.55 6.92 1 0 7.73 -999 ? O2 EDO A 123 >GLN.A 13 -5.51 27.70 4.95 -6.73 28.67 3.55 -6.12 28.18 4.25 2 0 -3.12 -999 ? O1 EDO A 128s >GLU.A 14 -5.36 20.84 3.33 -4.10 19.49 2.31 -4.73 20.17 2.82 2 0 -3.43 -999 ? C1 EDO A 123s >GLU.A 15 -2.35 20.09 8.66 -0.28 20.34 8.88 -1.31 20.21 8.77 2 0 7.82 -999 ? O2 EDO A 123 >ALA.A 16 -6.61 23.76 10.76 -6.47 25.24 10.53 -6.54 24.50 10.65 2 0 8.99 -999 ? O2 EDO A 124 >TRP.A 17 -11.97 21.18 6.99 -14.28 24.26 6.12 -13.13 22.72 6.55 3 0 8.49 -999 ? O2 EDO A 124 >ASN.A 18 -8.30 18.28 9.14 -8.85 18.07 7.10 -8.58 18.18 8.12 2 0 5.99 -999 ? C1 EDO A 126 >ARG.A 19 -5.79 21.76 14.98 -4.18 23.93 13.56 -4.99 22.85 14.27 2 0 10.54 -999 ? O2 EDO A 124 >GLY.A 20 -12.02 22.20 13.58 -11.24 22.52 13.64 -11.63 22.36 13.61 1 0 -4.29 -999 ? O2 EDO A 124s >ASP~A 21 -8.61 25.42 14.55 -7.89 27.25 15.47 -8.25 26.34 15.01 2 0 6.97 -999 ? O2 EDO A 124 >LEU~A 22 -13.30 28.52 11.87 -14.84 27.70 10.54 -14.07 28.11 11.21 3 0 4.14 -999 ? O2 EDO A 124 >ASP~A 23 -9.63 31.34 14.87 -11.56 31.88 15.62 -10.60 31.61 15.25 2 0 7.11 -999 ? O2 EDO A 124 >ALA~A 24 -6.47 29.22 12.36 -5.93 27.89 12.94 -6.20 28.55 12.65 2 0 9.07 -999 ? O2 EDO A 124 >TYR~A 25 -9.68 27.51 7.32 -10.43 27.13 4.69 -10.06 27.32 6.00 3 0 -5.00 -999 ? O1 EDO A 128s >MET?A 26 -8.67 32.01 8.38 -11.73 32.52 7.16 -10.20 32.26 7.77 2 0 8.23 -999 ? O1 EDO A 128 >GLN~A 27 -4.57 32.86 11.33 -4.54 34.99 11.54 -4.56 33.93 11.43 2 0 13.24 -999 ? O1 EDO A 128 >GLY.A 28 -4.45 31.67 5.32 -4.87 32.29 5.56 -4.66 31.98 5.44 1 0 7.04 -999 ? O1 EDO A 128 >TYR.A 29 -8.69 33.44 3.49 -9.94 31.33 2.24 -9.32 32.38 2.87 3 0 -4.98 -999 ? O1 EDO A 128s >TRP.A 30 -4.27 41.11 3.38 -5.98 43.18 0.53 -5.12 42.15 1.96 3 0 14.57 -999 ? C1 EDO A 128 >GLN.A 31 -7.59 40.22 9.25 -6.91 40.28 11.29 -7.25 40.25 10.27 2 0 16.17 -999 ? O1 EDO A 128 >ASN.A 32 -7.63 43.30 3.87 -7.60 45.38 3.36 -7.61 44.34 3.61 2 0 17.72 -999 ? C1 EDO A 128 >GLU.A 33 -13.30 45.84 5.49 -14.87 44.55 6.01 -14.08 45.20 5.75 2 0 18.57 -999 ? O1 EDO A 128 >GLN.A 34 -10.89 46.32 0.01 -12.97 46.76 -0.34 -11.93 46.54 -0.16 2 0 19.46 -999 ? C1 EDO A 128 >LEU.A 35 -10.35 39.21 1.79 -10.03 37.10 2.03 -10.19 38.16 1.91 3 0 10.56 -999 ? O1 EDO A 128 >MET?A 36 -12.35 38.94 -2.53 -14.80 39.77 -4.38 -13.57 39.35 -3.46 2 0 13.82 -999 ? O2 EDO A 128 >LEU.A 37 -14.84 35.19 -1.09 -13.43 35.82 0.53 -14.14 35.50 -0.28 3 0 9.40 -999 ? O2 EDO A 128 >ILE.A 38 -15.21 34.55 -6.92 -14.57 35.11 -7.25 -14.89 34.83 -7.09 3 0 10.79 -999 ? O2 EDO A 128 >SER.A 39 -18.26 31.21 -5.53 -20.45 32.13 -5.00 -19.35 31.67 -5.27 2 0 12.26 -999 ? O1 EDO A 127 >ASN.A 40 -21.34 28.61 -8.32 -20.79 26.59 -7.87 -21.07 27.60 -8.09 2 0 7.55 -999 ? O1 EDO A 127 >GLY.A 41 -22.24 32.73 -9.10 -21.85 32.86 -8.44 -22.04 32.80 -8.77 1 0 13.85 -999 ? O1 EDO A 127 >PHE^A 43 -18.19 38.93 -6.98 -17.62 38.57 -9.58 -17.90 38.75 -8.28 3 0 15.69 -999 ? O2 EDO A 128 >ASN^A 45 -15.56 41.76 -0.21 -16.79 43.18 0.80 -16.17 42.47 0.30 2 0 17.48 -999 ? O1 EDO A 128 >GLY~A 46 -13.91 40.76 3.65 -13.98 39.98 3.38 -13.95 40.37 3.51 1 0 14.27 -999 ? O1 EDO A 128 >TRP~A 47 -8.98 37.10 6.80 -9.65 36.89 10.67 -9.31 37.00 8.73 3 0 11.94 -999 ? O1 EDO A 128 >ASP~A 48 -14.78 40.66 9.72 -13.22 41.56 10.80 -14.00 41.11 10.26 2 0 16.28 -999 ? O1 EDO A 124 >GLU~A 49 -18.20 40.84 5.98 -16.55 42.15 5.77 -17.38 41.50 5.88 2 0 17.07 -999 ? O1 EDO A 128 >THR~A 50 -15.93 35.31 5.70 -14.63 34.84 4.06 -15.28 35.08 4.88 2 0 9.73 -999 ? O1 EDO A 128 >LEU~A 51 -14.22 34.86 10.22 -13.41 33.87 11.99 -13.81 34.37 11.10 3 0 9.46 -999 ? O2 EDO A 124 >ALA~A 52 -18.64 35.03 10.32 -19.31 36.41 10.26 -18.97 35.72 10.29 2 0 11.01 -999 ? O1 EDO A 124 >ALA~A 53 -20.07 33.05 7.38 -19.82 33.38 5.93 -19.94 33.21 6.65 2 0 11.31 -999 ? O1 EDO A 124 >TYR~A 54 -16.00 29.47 6.97 -14.85 28.95 4.55 -15.42 29.21 5.76 3 0 8.31 -999 ? O1 EDO A 128 >LYS~A 55 -19.23 30.11 11.90 -15.69 33.64 15.76 -17.46 31.88 13.83 2 0 7.61 -999 ? O1 EDO A 124 >LYS~A 56 -22.87 30.43 10.81 -27.65 31.31 10.52 -25.26 30.87 10.66 2 0 11.74 -999 ? O1 EDO A 124 >ASN~A 57 -21.97 27.57 7.06 -23.13 28.79 5.72 -22.55 28.18 6.39 2 0 10.64 -999 ? O1 EDO A 124 >TYR~A 58 -19.19 24.61 8.70 -19.29 24.05 5.98 -19.24 24.33 7.34 3 0 -7.33 -999 ? C1 EDO A 124s >PRO.A 59 -24.08 25.39 13.29 -21.86 25.64 13.56 -22.97 25.51 13.43 3 0 -5.39 -999 ? O1 EDO A 124s >ASP~A 60 -21.48 21.01 15.11 -23.20 21.24 16.28 -22.34 21.13 15.69 2 0 -7.67 -999 ? O1 EDO A 124s >GLU~A 62 -17.87 16.74 15.63 -18.58 18.01 17.15 -18.22 17.37 16.39 2 0 7.99 -999 ? C1 EDO A 124 >SER~A 63 -19.76 19.29 10.52 -20.47 21.60 11.19 -20.11 20.44 10.86 2 0 -5.93 -999 ? C1 EDO A 124s >LEU~A 64 -15.41 21.30 9.48 -15.17 23.37 10.22 -15.29 22.33 9.85 3 0 5.56 -999 ? C1 EDO A 124 >GLY.A 65 -15.60 17.30 7.40 -15.07 17.89 7.69 -15.34 17.59 7.55 1 0 7.66 -999 ? C1 EDO A 126 >GLU^A 66 -10.23 14.55 6.04 -9.13 14.56 7.87 -9.68 14.56 6.95 2 0 -5.41 -999 ? O1 EDO A 126s >LEU^A 67 -10.42 20.14 4.12 -10.55 21.81 2.77 -10.48 20.98 3.45 3 0 6.38 -999 ? C1 EDO A 126 >LYS^A 68 -7.86 17.94 1.11 -3.24 17.17 -0.03 -5.55 17.55 0.54 2 0 -3.17 -999 ? O1 EDO A 123s >PHE^A 69 -6.63 22.48 -0.46 -8.16 24.29 1.02 -7.40 23.38 0.28 3 0 4.01 -999 ? C2 EDO A 128s >THR^A 70 -4.71 18.78 -4.64 -5.09 16.80 -5.43 -4.90 17.79 -5.04 2 0 6.32 -999 ? O1 EDO A 123 >ILE^A 71 -1.39 22.23 -5.48 -0.67 23.22 -4.77 -1.03 22.72 -5.13 3 0 5.22 -999 ? O1 EDO A 123 >LYS^A 72 -2.48 21.34 -9.93 -3.85 19.81 -14.80 -3.16 20.58 -12.36 2 0 14.08 -999 ? O1 EDO A 123 >GLU^A 73 0.64 25.79 -12.42 0.45 26.23 -14.47 0.55 26.01 -13.45 2 0 12.35 -999 ? C2 EDO A 125 >ILE^A 74 2.37 27.08 -7.40 2.56 27.20 -6.04 2.47 27.14 -6.72 3 0 9.51 -999 ? C2 EDO A 123 >LYS^A 75 2.72 29.95 -11.03 1.51 32.13 -16.91 2.12 31.04 -13.97 2 0 9.22 -999 ? C2 EDO A 125 >MET?A 76 4.94 32.69 -9.73 5.82 31.75 -6.70 5.38 32.22 -8.21 2 0 -6.42 -999 ? O2 EDO A 125s >LEU^A 77 2.46 36.55 -11.08 0.65 35.54 -11.79 1.56 36.05 -11.43 3 0 6.75 -999 ? C2 EDO A 125 >SER^A 78 6.41 38.11 -9.42 5.06 39.64 -8.06 5.74 38.87 -8.74 2 0 4.50 -999 ? CL CL A 122s >ASN.A 79 9.65 38.60 -5.78 11.27 37.77 -6.80 10.46 38.18 -6.29 2 0 4.36 -999 ? CL CL A 122s >TYR.A 80 6.43 41.26 -4.39 9.07 42.18 -4.13 7.75 41.72 -4.26 3 0 5.01 -999 ? CL CL A 122 >ALA^A 81 2.27 37.39 -6.29 1.63 38.50 -7.22 1.95 37.94 -6.75 2 0 8.13 -999 ? O2 EDO A 125 >ALA^A 82 1.40 33.88 -7.48 2.18 32.79 -6.66 1.79 33.33 -7.07 2 0 8.19 -999 ? C2 EDO A 125 >MET?A 83 -1.62 32.05 -8.89 -4.21 34.40 -9.73 -2.91 33.22 -9.31 2 0 12.09 -999 ? C2 EDO A 128 >VAL^A 84 -2.55 28.66 -7.38 -1.85 28.12 -5.38 -2.20 28.39 -6.38 3 0 8.23 -999 ? C2 EDO A 128 >VAL^A 85 -4.93 26.26 -9.06 -4.53 26.48 -11.16 -4.73 26.37 -10.11 3 0 9.74 -999 ? C2 EDO A 128 >GLY^A 86 -6.23 22.99 -7.81 -6.88 23.39 -8.05 -6.56 23.19 -7.93 1 0 8.12 -999 ? C2 EDO A 128 >ARG^A 87 -10.49 17.35 -8.01 -12.83 18.46 -9.63 -11.66 17.90 -8.82 2 0 7.70 -999 ? O2 EDO A 127 >TRP^A 88 -12.59 23.32 -4.30 -15.92 21.68 -3.11 -14.25 22.50 -3.70 3 0 -5.94 -999 ? O1 EDO A 127s >ASP^A 89 -11.60 16.22 -2.06 -11.49 15.89 -4.10 -11.55 16.05 -3.08 2 0 -5.09 -999 ? O2 EDO A 126s >LEU^A 90 -15.42 18.25 1.68 -15.12 20.18 2.55 -15.27 19.22 2.12 3 0 6.16 -999 ? C2 EDO A 126 >ARG.A 92 -19.28 17.90 3.80 -21.63 19.16 2.33 -20.46 18.53 3.06 2 0 7.26 -999 ? O1 EDO A 127 >LEU.A 93 -21.92 12.24 7.77 -22.56 10.76 9.31 -22.24 11.50 8.54 3 0 13.61 -999 ? C2 EDO A 126 >LYS.A 94 -23.17 11.18 3.64 -28.60 12.22 6.34 -25.88 11.70 4.99 2 0 15.45 -999 ? C2 EDO A 127 >ASP.A 95 -22.14 13.75 0.05 -22.10 15.67 0.89 -22.12 14.71 0.47 2 0 6.94 -999 ? C2 EDO A 127 >THR.A 96 -17.88 13.65 -0.73 -17.33 11.61 -1.12 -17.61 12.63 -0.92 2 0 6.73 -999 ? O2 EDO A 126 >PRO.A 97 -19.34 17.75 -0.33 -18.23 16.56 -1.91 -18.78 17.15 -1.12 3 0 -4.49 -999 ? O2 EDO A 127s >THR^A 98 -15.54 18.02 -4.90 -14.79 16.83 -6.57 -15.16 17.43 -5.74 2 0 -4.56 -999 ? O2 EDO A 127s >GLY^A 99 -14.65 21.07 -6.91 -13.95 20.75 -6.63 -14.30 20.91 -6.77 1 0 5.53 -999 ? O1 EDO A 127 >VAL^A 100 -11.97 23.38 -8.23 -12.48 23.30 -10.35 -12.23 23.34 -9.29 3 0 9.19 -999 ? O2 EDO A 128 >PHE^A 101 -8.57 25.83 -5.20 -6.11 24.62 -4.55 -7.34 25.22 -4.87 3 0 4.31 -999 ? C2 EDO A 128 >THR^A 102 -8.14 29.26 -8.36 -8.99 29.60 -10.33 -8.57 29.43 -9.34 2 0 9.30 -999 ? O2 EDO A 128 >LEU^A 103 -5.69 30.91 -4.69 -6.52 29.50 -3.32 -6.11 30.20 -4.01 3 0 4.86 -999 ? C2 EDO A 128 >LEU^A 104 -4.68 36.14 -6.33 -3.34 37.75 -6.86 -4.01 36.94 -6.60 3 0 11.80 -999 ? C1 EDO A 128 >VAL^A 105 -1.67 34.62 -3.14 -1.46 32.66 -2.28 -1.57 33.64 -2.71 3 0 8.93 -999 ? C1 EDO A 128 >GLU^A 106 -1.19 39.08 -3.79 -2.07 40.94 -4.10 -1.63 40.01 -3.94 2 0 12.33 -999 ? CL CL A 122 >LYS^A 107 3.39 38.47 -0.09 9.44 37.39 1.48 6.42 37.93 0.70 2 0 11.06 -999 ? CL CL A 122 >ILE^A 108 0.52 41.16 2.36 -0.72 41.82 2.00 -0.10 41.49 2.18 3 0 14.57 -999 ? CL CL A 122 >ASP.A 109 3.01 41.83 6.60 1.53 43.30 6.35 2.27 42.56 6.47 2 0 17.32 -999 ? CL CL A 122 >ASP.A 110 7.76 39.35 5.53 9.48 39.80 4.47 8.62 39.58 5.00 2 0 -13.50 -999 ? CL CL A 122s >ARG^A 111 2.08 34.97 7.80 -1.04 35.11 7.79 0.52 35.04 7.79 2 0 12.43 -999 ? O1 EDO A 128 >TRP^A 112 5.03 33.43 0.70 4.62 35.20 -2.79 4.82 34.31 -1.05 3 0 10.29 -999 ? O2 EDO A 125 >VAL^A 113 -1.72 35.20 2.11 -1.69 37.05 3.44 -1.70 36.12 2.78 3 0 10.61 -999 ? C1 EDO A 128 >ILE^A 114 -5.71 33.27 0.07 -6.28 32.05 -0.17 -5.99 32.66 -0.05 3 0 -5.06 -999 ? C1 EDO A 128s >THR^A 115 -6.11 37.71 -1.39 -4.41 38.73 -2.16 -5.26 38.22 -1.77 2 0 11.52 -999 ? C1 EDO A 128 >MET?A 116 -8.60 36.31 -3.96 -9.24 36.56 -8.04 -8.92 36.43 -6.00 2 0 11.45 -999 ? O2 EDO A 128 >ASP^A 117 -10.29 32.31 -2.50 -10.61 30.24 -2.36 -10.45 31.28 -2.43 2 0 -3.25 -999 ? O2 EDO A 128s >HIS^A 118 -13.55 31.90 -9.04 -15.08 31.66 -10.46 -14.31 31.78 -9.75 3 0 10.57 -999 ? O2 EDO A 128 >SER^A 119 -13.94 28.23 -5.66 -12.57 27.74 -3.75 -13.25 27.99 -4.71 2 0 3.73 -999 ? O2 EDO A 128 >SER^A 120 -16.57 26.39 -7.60 -15.67 26.55 -9.86 -16.12 26.47 -8.73 2 0 9.31 -999 ? O1 EDO A 127 >ASP.A 121 -18.63 22.34 -6.78 -20.14 23.37 -5.76 -19.39 22.85 -6.27 2 0 -3.70 -999 ? O1 EDO A 127s