REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-DEC-08 3FF4 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CYTOPHAGA HUTCHINSONII ATCC 33406; SOURCE 3 ORGANISM_TAXID: 269798; SOURCE 4 ATCC: 33406; SOURCE 5 GENE: CHU_1412; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR C.CHANG,L.VOLKART,K.BUCK,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 113 8 HET PEG A 201 7 SITE 1 AC1 7 GLY A 108 CYS A 109 VAL A 112 MSE A 113 >ASN.A -1 55.15 9.13 -8.97 54.92 11.15 -9.77 55.03 10.14 -9.37 2 0 11.90 -999 ? O4 PEG A 201 >ALA.A 0 59.11 11.18 -8.48 59.15 12.44 -9.33 59.13 11.81 -8.90 2 0 15.90 -999 ? O4 PEG A 201 >MET?A 1 60.47 12.52 -5.21 61.47 9.82 -3.67 60.97 11.17 -4.44 2 0 16.87 -999 ? O4 PEG A 201 >LYS.A 2 58.48 15.56 -4.14 53.48 14.03 -7.48 55.98 14.79 -5.81 2 0 11.39 -999 ? O4 PEG A 201 >LYS.A 3 59.53 18.16 -1.61 63.45 22.31 -1.30 61.49 20.23 -1.45 2 0 24.04 -999 ? O2 PEG A 201 >THR^A 4 56.64 18.01 0.84 55.35 16.29 0.66 55.99 17.15 0.75 2 0 14.27 -999 ? O2 PEG A 201 >LEU^A 5 55.73 22.03 3.33 55.50 23.78 4.57 55.62 22.91 3.95 3 0 19.50 -999 ? C1 PEG A 201 >ILE^A 6 54.14 17.93 7.37 54.17 16.53 7.81 54.16 17.23 7.59 3 0 16.08 -999 ? C1 PEG A 201 >LEU^A 7 50.90 22.87 6.99 50.77 25.02 7.36 50.84 23.94 7.17 3 0 18.66 -999 ? C1 PEG A 201 >GLY.A 8 50.40 20.86 11.40 51.14 20.65 11.10 50.77 20.76 11.25 1 0 18.32 -999 ? C1 PEG A 201 >ALA.A 9 53.54 18.77 12.10 54.94 19.07 11.66 54.24 18.92 11.88 2 0 19.76 -999 ? C1 PEG A 201 >THR.A 10 53.61 17.14 15.59 51.86 16.10 16.42 52.73 16.62 16.01 2 0 20.17 -999 ? C1 PEG A 201 >PRO.A 11 56.18 16.60 19.19 55.63 15.48 17.31 55.90 16.04 18.25 3 0 23.63 -999 ? C1 PEG A 201 >GLU.A 12 51.60 14.40 20.19 51.97 13.58 22.09 51.78 13.99 21.14 2 0 24.32 -999 ? O1 PEG A 201 >THR.A 13 53.70 9.42 17.15 55.14 8.31 18.38 54.42 8.87 17.76 2 0 22.13 -999 ? C1 PEG A 201 >ASN.A 14 49.20 8.18 18.33 48.75 9.99 19.39 48.98 9.08 18.86 2 0 20.04 -999 ? O1 PEG A 201 >ARG~A 15 47.26 13.00 17.07 46.05 15.78 16.50 46.65 14.39 16.78 2 0 18.06 -999 ? O1 PEG A 201 >TYR~A 16 46.46 10.14 10.55 45.16 7.68 10.52 45.81 8.91 10.54 3 0 10.67 -999 ? O1 PEG A 201 >ALA~A 17 51.00 14.25 10.66 51.00 15.69 11.21 51.00 14.97 10.94 2 0 15.55 -999 ? C1 PEG A 201 >TYR~A 18 55.07 11.07 14.14 57.59 10.05 14.81 56.33 10.56 14.47 3 0 19.88 -999 ? C1 PEG A 201 >LEU~A 19 51.15 8.33 10.43 50.55 7.05 12.10 50.85 7.69 11.27 3 0 13.87 -999 ? C1 PEG A 201 >ALA~A 20 52.80 11.06 7.18 52.03 12.32 6.81 52.42 11.69 6.99 2 0 11.99 -999 ? C1 PEG A 201 >ALA~A 21 56.38 12.15 7.91 56.88 12.91 9.12 56.63 12.53 8.51 2 0 17.26 -999 ? C1 PEG A 201 >GLU~A 22 57.09 7.73 10.88 56.31 6.24 12.21 56.70 6.99 11.54 2 0 18.34 -999 ? C1 PEG A 201 >ARG~A 23 53.85 4.75 5.49 56.56 3.41 6.05 55.20 4.08 5.77 2 0 15.72 -999 ? C4 PEG A 201 >LEU~A 24 56.92 11.79 3.48 55.29 13.06 2.72 56.10 12.43 3.10 3 0 14.09 -999 ? C1 PEG A 201 >LYS~A 25 60.55 9.68 4.61 65.15 9.99 8.43 62.85 9.84 6.52 2 0 23.86 -999 ? C1 PEG A 201 >SER~A 26 60.53 5.93 3.93 58.39 4.86 4.28 59.46 5.40 4.10 2 0 15.96 -999 ? C4 PEG A 201 >HIS~A 27 57.03 6.03 -0.08 55.60 4.50 0.09 56.32 5.26 0.00 3 0 12.34 -999 ? C4 PEG A 201 >GLY~A 28 62.42 9.08 -0.04 61.71 9.43 0.07 62.06 9.25 0.01 1 0 18.20 -999 ? C4 PEG A 201 >HIS.A 29 58.34 11.81 -1.21 57.38 10.83 -2.79 57.86 11.32 -2.00 3 0 13.93 -999 ? C4 PEG A 201 >GLU.A 30 63.16 17.69 1.89 64.52 19.10 1.08 63.84 18.40 1.49 2 0 23.60 -999 ? O2 PEG A 201 >PHE^A 31 59.58 15.00 6.46 60.97 14.40 8.83 60.28 14.70 7.65 3 0 19.94 -999 ? C1 PEG A 201 >ILE^A 32 59.75 21.00 5.21 60.47 22.00 4.60 60.11 21.50 4.91 3 0 22.03 -999 ? C1 PEG A 201 >PRO^A 33 59.76 19.03 10.40 58.23 19.88 8.94 58.99 19.45 9.67 3 0 21.67 -999 ? C1 PEG A 201 >VAL^A 34 55.90 23.24 10.10 56.10 24.90 8.64 56.00 24.07 9.37 3 0 22.30 -999 ? C1 PEG A 201 >GLY.A 35 53.34 24.02 12.80 54.06 24.38 13.02 53.70 24.20 12.91 1 0 22.57 -999 ? C1 PEG A 201 >ARG.A 36 49.21 26.67 15.52 46.51 27.98 15.02 47.86 27.33 15.27 2 0 24.75 -999 ? C1 PEG A 201 >LYS.A 37 53.79 22.41 18.32 49.41 17.89 18.58 51.60 20.15 18.45 2 0 21.75 -999 ? O1 PEG A 201 >LYS.A 38 57.31 22.41 19.78 58.63 27.51 20.07 57.97 24.96 19.93 2 0 31.73 -999 ? C1 PEG A 201 >GLY.A 39 59.59 19.44 19.12 59.67 19.93 18.50 59.63 19.69 18.81 1 0 27.61 -999 ? C1 PEG A 201 >GLU^A 40 63.88 17.53 16.94 63.90 18.81 18.62 63.89 18.17 17.78 2 0 29.87 -999 ? C1 PEG A 201 >VAL^A 41 59.93 14.92 13.90 57.96 15.18 12.96 58.95 15.05 13.43 3 0 21.91 -999 ? C1 PEG A 201 >LEU.A 42 61.84 11.65 11.47 60.23 10.16 11.22 61.04 10.90 11.34 3 0 21.54 -999 ? C1 PEG A 201 >GLY.A 43 65.37 14.41 13.51 64.70 14.79 13.34 65.04 14.60 13.43 1 0 26.87 -999 ? C1 PEG A 201 >LYS^A 44 64.02 17.74 12.20 64.21 18.20 6.50 64.12 17.97 9.35 2 0 24.25 -999 ? C1 PEG A 201 >THR^A 45 63.09 20.62 14.47 64.24 22.15 15.53 63.67 21.38 15.00 2 0 29.67 -999 ? C1 PEG A 201 >ILE.A 46 58.22 21.26 14.65 56.98 20.62 14.94 57.60 20.94 14.80 3 0 24.23 -999 ? C1 PEG A 201 >ILE.A 47 59.83 25.42 10.82 60.59 25.78 9.75 60.21 25.60 10.28 3 0 26.33 -999 ? C1 PEG A 201 >ASN.A 48 57.53 27.39 16.00 57.54 25.44 16.86 57.53 26.42 16.43 2 0 27.96 -999 ? C1 PEG A 201 >GLU.A 49 59.55 31.86 13.43 60.50 30.33 14.55 60.03 31.10 13.99 2 0 31.49 -999 ? C1 PEG A 201 >ARG.A 50 53.87 29.13 9.26 53.14 27.73 11.98 53.51 28.43 10.62 2 0 24.75 -999 ? C1 PEG A 201 >PRO.A 51 60.43 28.85 7.41 59.22 30.72 7.03 59.82 29.79 7.22 3 0 28.02 -999 ? C1 PEG A 201 >VAL.A 52 58.87 31.09 2.77 57.73 32.55 1.57 58.30 31.82 2.17 3 0 27.64 -999 ? O2 PEG A 201 >ILE.A 53 60.58 26.61 2.45 60.99 25.65 3.34 60.79 26.13 2.89 3 0 24.95 -999 ? O2 PEG A 201 >GLU.A 54 62.54 28.90 -4.04 64.32 29.52 -5.00 63.43 29.21 -4.52 2 0 29.41 -999 ? O2 PEG A 201 >GLY.A 55 60.67 24.64 -4.25 60.27 24.79 -3.63 60.47 24.71 -3.94 1 0 23.35 -999 ? O2 PEG A 201 >VAL.A 56 57.83 23.06 -2.21 56.94 23.32 -0.19 57.38 23.19 -1.20 3 0 19.94 -999 ? O2 PEG A 201 >ASP.A 57 56.46 19.25 -4.89 55.18 18.22 -6.26 55.82 18.73 -5.58 2 0 15.28 -999 ? O4 PEG A 201 >THR^A 58 53.19 19.63 -2.07 52.31 17.64 -2.28 52.75 18.63 -2.17 2 0 12.39 -999 ? O2 PEG A 201 >VAL^A 59 51.78 21.14 1.11 51.55 23.17 1.88 51.67 22.15 1.50 3 0 16.02 -999 ? O2 PEG A 201 >THR^A 60 50.11 18.32 3.10 50.72 16.29 3.76 50.41 17.30 3.43 2 0 11.56 -999 ? C1 PEG A 201 >LEU^A 61 46.36 20.37 5.05 46.15 22.40 4.50 46.26 21.39 4.77 3 0 14.00 -999 ? C1 PEG A 201 >TYR.A 62 48.28 16.27 8.84 48.59 14.05 7.13 48.44 15.16 7.98 3 0 11.72 -999 ? C1 PEG A 201 >ILE.A 63 46.01 22.90 10.50 46.96 23.86 10.04 46.48 23.38 10.27 3 0 18.31 -999 ? C1 PEG A 201 >ASN~A 64 40.80 21.72 12.25 40.99 23.37 13.66 40.90 22.54 12.96 2 0 20.00 -999 ? O1 PEG A 201 >PRO~A 65 38.33 22.48 8.15 39.91 23.77 9.10 39.12 23.13 8.62 3 0 17.14 -999 ? O1 PEG A 201 >GLN~A 66 39.09 27.87 13.81 38.33 27.61 15.76 38.71 27.74 14.79 2 0 24.84 -999 ? O1 PEG A 201 >ASN~A 67 43.98 25.89 12.77 43.44 25.69 14.84 43.71 25.79 13.81 2 0 22.58 -999 ? O1 PEG A 201 >GLN~A 68 43.37 24.84 7.16 42.03 23.68 5.95 42.70 24.26 6.56 2 0 16.18 -999 ? C1 PEG A 201 >LEU~A 69 41.32 31.25 9.01 39.19 30.85 8.70 40.25 31.05 8.85 3 0 24.21 -999 ? C1 PEG A 201 >SER.A 70 45.59 32.16 9.53 46.21 30.67 11.31 45.90 31.42 10.42 2 0 24.97 -999 ? C1 PEG A 201 >GLU~A 71 48.06 28.25 8.73 49.99 28.82 9.51 49.02 28.53 9.12 2 0 23.39 -999 ? C1 PEG A 201 >TYR~A 72 43.33 31.02 3.66 40.88 29.75 4.09 42.11 30.39 3.88 3 0 22.07 -999 ? C1 PEG A 201 >ASN~A 73 48.49 35.06 3.11 46.78 36.23 2.63 47.63 35.64 2.87 2 0 27.93 -999 ? C2 PEG A 201 >TYR~A 74 52.96 30.22 5.28 55.33 28.72 5.46 54.14 29.47 5.37 3 0 24.25 -999 ? C1 PEG A 201 >ILE~A 75 48.93 27.74 1.83 48.16 26.71 2.20 48.54 27.22 2.01 3 0 19.49 -999 ? C1 PEG A 201 >LEU~A 76 48.83 32.09 -1.44 46.75 32.00 -2.17 47.79 32.05 -1.80 3 0 23.54 -999 ? O2 PEG A 201 >SER~A 77 53.28 32.48 -0.82 54.15 32.45 1.45 53.72 32.46 0.32 2 0 26.11 -999 ? O2 PEG A 201 >LEU~A 78 54.52 27.77 -0.11 55.30 27.37 1.86 54.91 27.57 0.87 3 0 22.11 -999 ? O2 PEG A 201 >LYS~A 79 53.32 28.60 -4.53 54.31 32.26 -9.13 53.82 30.43 -6.83 2 0 26.60 -999 ? O2 PEG A 201 >PRO.A 80 51.44 25.03 -2.63 53.09 25.50 -4.09 52.27 25.27 -3.36 3 0 18.58 -999 ? O2 PEG A 201 >LYS.A 81 52.09 22.64 -7.16 54.79 19.79 -11.50 53.44 21.21 -9.33 2 0 17.46 -999 ? O4 PEG A 201 >ARG^A 82 48.99 16.95 -4.99 51.03 14.66 -4.75 50.01 15.81 -4.87 2 0 9.76 -999 ? O2 PEG A 201 >VAL^A 83 47.90 21.04 -1.56 47.54 22.92 -0.42 47.72 21.98 -0.99 3 0 13.80 -999 ? O2 PEG A 201 >ILE^A 84 47.39 16.53 0.24 47.85 15.19 -0.08 47.62 15.86 0.08 3 0 8.43 -999 ? O2 PEG A 201 >PHE^A 85 42.29 20.03 1.38 42.78 22.68 0.67 42.54 21.35 1.02 3 0 12.65 -999 ? C2 PEG A 201 >ASN.A 86 45.02 14.59 5.39 46.80 14.71 4.26 45.91 14.65 4.83 2 0 8.37 -999 ? C1 PEG A 201 >PRO.A 87 41.31 11.39 5.57 41.33 13.62 6.01 41.32 12.50 5.79 3 0 6.71 -999 ? O1 PEG A 201 >GLY.A 88 38.98 16.23 8.41 39.48 16.44 7.80 39.23 16.33 8.10 1 0 11.51 -999 ? O1 PEG A 201 >THR.A 89 40.90 19.14 6.85 42.93 18.43 6.49 41.92 18.78 6.67 2 0 11.74 -999 ? C1 PEG A 201 >GLU.A 90 37.81 17.26 2.92 38.09 15.84 4.51 37.95 16.55 3.71 2 0 9.32 -999 ? O1 PEG A 201 >ASN~A 91 39.00 24.02 3.96 38.70 26.13 4.23 38.85 25.08 4.09 2 0 18.44 -999 ? C1 PEG A 201 >GLU~A 92 34.05 24.41 -1.52 32.16 23.68 -2.09 33.10 24.04 -1.81 2 0 17.96 -999 ? C2 PEG A 201 >GLU~A 93 37.41 30.16 1.55 37.07 31.54 3.11 37.24 30.85 2.33 2 0 23.67 -999 ? C2 PEG A 201 >LEU~A 94 41.33 26.66 1.79 43.55 26.98 1.86 42.44 26.82 1.83 3 0 18.18 -999 ? C2 PEG A 201 >GLU~A 95 39.47 22.43 -1.30 37.80 21.12 -0.90 38.64 21.77 -1.10 2 0 13.03 -999 ? C2 PEG A 201 >GLU~A 96 36.23 27.14 -4.51 34.35 28.03 -4.19 35.29 27.59 -4.35 2 0 20.90 -999 ? C2 PEG A 201 >ILE~A 97 41.49 30.55 -2.05 41.61 31.59 -1.06 41.55 31.07 -1.55 3 0 22.14 -999 ? C2 PEG A 201 >LEU~A 98 44.27 26.21 -3.66 45.43 25.88 -1.84 44.85 26.04 -2.75 3 0 17.20 -999 ? O2 PEG A 201 >SER~A 99 42.62 26.43 -7.66 40.26 26.10 -7.23 41.44 26.26 -7.44 2 0 18.17 -999 ? O2 PEG A 201 >GLU~A 100 40.04 31.60 -7.86 39.09 32.71 -6.34 39.57 32.16 -7.10 2 0 24.48 -999 ? C2 PEG A 201 >ASN~A 101 46.10 31.18 -6.54 45.29 33.01 -5.77 45.69 32.10 -6.15 2 0 24.41 -999 ? O2 PEG A 201 >GLY.A 102 46.62 27.86 -10.10 46.58 27.84 -9.32 46.60 27.85 -9.71 1 0 20.71 -999 ? O2 PEG A 201 >ILE.A 103 47.68 26.08 -5.72 48.49 26.54 -4.65 48.09 26.31 -5.18 3 0 18.22 -999 ? O2 PEG A 201 >GLU^A 104 45.32 19.83 -8.46 46.16 18.00 -9.17 45.74 18.92 -8.81 2 0 11.67 -999 ? O2 PEG A 201 >PRO^A 105 41.85 22.44 -5.34 43.88 21.45 -4.94 42.87 21.94 -5.14 3 0 13.35 -999 ? O2 PEG A 201 >VAL^A 106 43.55 17.33 -3.81 45.00 15.92 -4.73 44.27 16.62 -4.27 3 0 7.99 -999 ? O2 PEG A 201 >ILE^A 107 39.69 15.78 -1.28 38.88 16.43 -1.08 39.28 16.11 -1.18 3 0 7.82 -999 ? C2 PEG A 201 >GLY.A 108 42.79 12.30 -0.12 43.02 12.93 0.44 42.91 12.61 0.16 1 0 -3.61 -999 ? C1 PEG A 201s >CYH~A 109 44.89 10.66 2.61 45.63 8.80 4.56 45.26 9.73 3.59 2 0 -5.37 -999 ? C1 PEG A 201s >THR~A 110 48.64 11.13 2.19 50.08 12.68 2.70 49.36 11.91 2.45 2 0 8.68 -999 ? C1 PEG A 201 >LEU~A 111 48.80 7.02 4.92 49.62 7.66 6.84 49.21 7.34 5.88 3 0 8.78 -999 ? C1 PEG A 201 >VAL~A 112 46.71 5.97 1.11 44.58 5.57 1.15 45.65 5.77 1.13 3 0 -4.18 -999 ? C1 PEG A 201s >MET?A 113 48.17 8.01 -1.75 46.72 11.97 -1.69 47.44 9.99 -1.72 2 0 -4.48 -999 ? O2 PEG A 201s >LEU~A 114 52.56 7.15 0.21 53.92 8.87 0.51 53.24 8.01 0.36 3 0 9.46 -999 ? C4 PEG A 201 >SER~A 115 50.51 3.26 -0.88 49.33 1.35 0.03 49.92 2.30 -0.43 2 0 8.28 -999 ? C4 PEG A 201 >ALA~A 116 48.24 3.54 -3.94 46.95 4.32 -3.93 47.59 3.93 -3.94 2 0 -3.53 -999 ? O4 PEG A 201s >GLY.A 117 51.02 5.07 -6.04 50.34 5.49 -5.82 50.68 5.28 -5.93 1 0 6.55 -999 ? O4 PEG A 201 >THR.A 118 49.12 8.31 -6.54 47.08 7.76 -6.15 48.10 8.03 -6.35 2 0 -2.64 -999 ? O4 PEG A 201s >PHE.A 119 52.68 11.45 -2.44 53.82 13.74 -1.25 53.25 12.59 -1.84 3 0 10.30 -999 ? C4 PEG A 201