REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-MAR-08 3CP3 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM DIPHTHERIAE NCTC 13129; SOURCE 3 ORGANISM_TAXID: 257309; SOURCE 4 STRAIN: NCTC 13129 / BIOTYPE GRAVIS; SOURCE 5 ATCC: 700971; SOURCE 6 GENE: DIP1874; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR Y.KIM,R.WU,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET ACY A 201 4 SITE 1 AC1 3 GLU A 24 ARG A 28 ASP A 79 >ASP.A 7 40.98 15.95 20.02 39.04 16.77 20.31 40.01 16.36 20.17 2 0 26.26 -999 ? CH3 ACY A 201 >PRO.A 8 45.38 14.81 21.07 44.02 13.82 19.55 44.70 14.32 20.31 3 0 20.77 -999 ? CH3 ACY A 201 >ILE^A 9 44.97 10.00 22.45 46.12 9.47 23.32 45.54 9.73 22.89 3 0 17.78 -999 ? CH3 ACY A 201 >THR^A 10 41.79 7.55 19.95 40.76 7.32 18.08 41.27 7.44 19.02 2 0 18.90 -999 ? CH3 ACY A 201 >ILE^A 11 40.69 4.64 23.68 41.75 4.66 24.53 41.22 4.65 24.10 3 0 18.87 -999 ? O ACY A 201 >LEU^A 12 42.32 0.79 19.48 43.47 1.79 17.89 42.90 1.29 18.68 3 0 14.56 -999 ? O ACY A 201 >ASP~A 13 37.48 -1.77 20.46 37.60 -2.55 18.52 37.54 -2.16 19.49 2 0 18.97 -999 ? O ACY A 201 >SER~A 14 40.51 -4.65 22.40 40.68 -6.72 23.61 40.60 -5.69 23.01 2 0 17.49 -999 ? O ACY A 201 >SER~A 15 39.72 -6.68 19.22 37.63 -7.89 19.21 38.68 -7.28 19.21 2 0 19.45 -999 ? O ACY A 201 >ASP~A 16 40.66 -2.53 16.95 41.56 -1.28 15.44 41.11 -1.91 16.19 2 0 15.13 -999 ? O ACY A 201 >SER~A 17 44.22 -3.76 19.30 43.81 -2.09 20.97 44.02 -2.92 20.13 2 0 13.43 -999 ? O ACY A 201 >LEU~A 18 44.08 -8.56 19.95 44.34 -8.98 22.04 44.21 -8.77 21.00 3 0 13.95 -999 ? O ACY A 201 >SER~A 19 44.40 -7.76 15.44 42.04 -7.97 14.99 43.22 -7.86 15.21 2 0 15.13 -999 ? O ACY A 201 >ARG~A 20 45.69 -1.31 14.97 44.21 1.28 14.31 44.95 -0.01 14.64 2 0 13.41 -999 ? O ACY A 201 >LEU~A 21 49.10 -6.77 18.88 50.13 -7.76 20.50 49.62 -7.27 19.69 3 0 8.29 -999 ? O ACY A 201 >SER~A 22 49.11 -9.85 15.54 47.99 -11.94 15.97 48.55 -10.89 15.75 2 0 11.86 -999 ? O ACY A 201 >SER~A 23 49.93 -8.18 12.23 49.63 -5.79 12.26 49.78 -6.99 12.25 2 0 8.25 -999 ? OXT ACY A 201 >GLU.A 24 53.19 -5.04 14.04 54.41 -4.15 12.59 53.80 -4.59 13.32 2 0 -3.53 -999 ? OXT ACY A 201s >SER.A 25 56.10 -10.16 14.28 57.63 -10.33 12.43 56.86 -10.25 13.36 2 0 7.03 -999 ? OXT ACY A 201 >VAL^A 26 58.49 -7.96 16.32 60.49 -7.32 15.65 59.49 -7.64 15.99 3 0 4.76 -999 ? OXT ACY A 201 >GLY^A 27 57.53 -6.49 19.72 58.33 -6.78 19.70 57.93 -6.63 19.71 1 0 4.30 -999 ? O ACY A 201 >ARG^A 28 59.64 -1.64 21.08 58.68 -1.60 18.23 59.16 -1.62 19.65 2 0 -2.81 -999 ? CH3 ACY A 201s >LEU^A 29 59.94 -7.91 26.48 59.21 -9.35 27.94 59.57 -8.63 27.21 3 0 12.06 -999 ? O ACY A 201 >VAL^A 30 59.66 -4.16 29.11 59.06 -2.07 29.14 59.36 -3.12 29.13 3 0 12.80 -999 ? O ACY A 201 >VAL^A 31 61.14 -5.73 32.18 62.57 -7.08 31.22 61.86 -6.40 31.70 3 0 16.20 -999 ? O ACY A 201 >HIS^A 32 59.98 -3.98 36.74 58.09 -4.57 37.45 59.03 -4.27 37.10 3 0 20.59 -999 ? O ACY A 201 >ARG.A 33 68.01 -5.71 38.27 69.51 -8.26 37.37 68.76 -6.99 37.82 2 0 24.90 -999 ? O ACY A 201 >LYS.A 34 62.62 -3.12 41.17 65.72 -4.40 46.66 64.17 -3.76 43.91 2 0 31.39 -999 ? O ACY A 201 >ASP.A 35 63.59 1.55 40.47 61.96 2.04 41.69 62.77 1.80 41.08 2 0 26.23 -999 ? O ACY A 201 >ASP^A 36 67.16 -1.79 37.53 68.33 -1.04 39.15 67.74 -1.41 38.34 2 0 25.55 -999 ? O ACY A 201 >LEU^A 37 63.09 0.02 33.36 61.19 0.55 34.39 62.14 0.29 33.88 3 0 18.54 -999 ? O ACY A 201 >ASP^A 38 66.22 -3.61 30.53 67.51 -3.59 28.78 66.86 -3.60 29.65 2 0 16.39 -999 ? O ACY A 201 >ILE^A 39 62.77 -1.83 26.76 62.44 -0.72 25.85 62.60 -1.27 26.31 3 0 11.67 -999 ? O ACY A 201 >PHE^A 40 64.83 -7.34 25.60 63.85 -9.16 27.40 64.34 -8.25 26.50 3 0 13.41 -999 ? O ACY A 201 >PRO^A 41 64.63 -5.30 19.96 63.19 -6.10 21.45 63.91 -5.70 20.70 3 0 8.72 -999 ? O ACY A 201 >VAL^A 42 61.76 -9.97 20.30 61.03 -10.48 22.34 61.40 -10.22 21.32 3 0 9.45 -999 ? O ACY A 201 >ASN^A 43 60.83 -13.01 16.66 59.50 -14.25 15.51 60.17 -13.63 16.08 2 0 10.86 -999 ? OXT ACY A 201 >PHE^A 44 55.21 -10.98 19.30 53.50 -9.25 17.88 54.35 -10.11 18.59 3 0 7.06 -999 ? O ACY A 201 >VAL^A 45 53.42 -14.68 18.11 54.04 -16.70 17.37 53.73 -15.69 17.74 3 0 12.38 -999 ? O ACY A 201 >LEU^A 46 49.10 -12.88 19.13 47.50 -11.94 20.26 48.30 -12.41 19.69 3 0 12.34 -999 ? O ACY A 201 >ASP^A 47 48.96 -18.30 21.42 48.02 -20.22 21.40 48.49 -19.26 21.41 2 0 19.17 -999 ? O ACY A 201 >TYR.A 48 42.72 -15.28 21.45 41.16 -13.61 23.08 41.94 -14.45 22.26 3 0 18.93 -999 ? O ACY A 201 >SER.A 49 43.93 -20.90 22.12 45.10 -21.93 20.26 44.52 -21.41 21.19 2 0 21.81 -999 ? O ACY A 201 >ALA.A 50 43.36 -20.57 25.90 44.53 -20.33 26.87 43.94 -20.45 26.38 2 0 22.90 -999 ? O ACY A 201 >GLU.A 51 39.42 -19.98 29.64 39.00 -20.34 31.70 39.21 -20.16 30.67 2 0 28.44 -999 ? O ACY A 201 >GLN.A 52 44.65 -14.18 29.18 46.10 -14.91 30.55 45.37 -14.54 29.87 2 0 20.65 -999 ? O ACY A 201 >PRO.A 53 44.55 -11.88 25.66 44.77 -14.12 25.46 44.66 -13.00 25.56 3 0 17.47 -999 ? O ACY A 201 >ARG^A 54 48.62 -18.61 27.31 48.42 -21.54 26.47 48.52 -20.08 26.89 2 0 21.92 -999 ? O ACY A 201 >VAL^A 55 52.15 -14.16 23.66 52.81 -12.09 23.28 52.48 -13.12 23.47 3 0 12.31 -999 ? O ACY A 201 >TYR^A 56 54.01 -18.75 23.19 52.30 -20.41 24.67 53.15 -19.58 23.93 3 0 17.81 -999 ? O ACY A 201 >PHE^A 57 59.17 -13.59 23.93 59.67 -12.88 26.59 59.42 -13.23 25.26 3 0 13.20 -999 ? O ACY A 201 >ARG^A 58 62.13 -18.88 19.25 61.74 -20.79 16.91 61.94 -19.84 18.08 2 0 17.85 -999 ? OXT ACY A 201 >THR^A 59 65.03 -16.40 24.70 64.10 -15.99 26.63 64.56 -16.19 25.67 2 0 17.60 -999 ? O ACY A 201 >ALA.A 60 68.47 -17.71 23.76 69.35 -17.34 22.56 68.91 -17.52 23.16 2 0 19.71 -999 ? O ACY A 201 >THR.A 63 71.93 -13.67 26.57 70.53 -14.21 24.97 71.23 -13.94 25.77 2 0 19.45 -999 ? O ACY A 201 >LYS.A 64 70.33 -13.24 30.05 76.14 -14.56 32.23 73.24 -13.90 31.14 2 0 27.36 -999 ? O ACY A 201 >LEU.A 65 67.42 -10.61 27.17 68.37 -9.68 25.48 67.90 -10.14 26.32 3 0 16.32 -999 ? O ACY A 201 >PHE.A 66 62.24 -12.83 30.63 60.14 -13.06 32.44 61.19 -12.94 31.53 3 0 18.15 -999 ? O ACY A 201 >SER.A 67 66.07 -13.90 33.58 68.41 -13.85 34.11 67.24 -13.88 33.84 2 0 23.47 -999 ? O ACY A 201 >VAL.A 68 64.14 -15.45 36.53 64.59 -17.60 36.86 64.37 -16.53 36.70 3 0 25.08 -999 ? O ACY A 201 >ASN.A 69 66.71 -12.22 39.26 68.16 -11.93 37.71 67.43 -12.07 38.49 2 0 25.46 -999 ? O ACY A 201 >LEU.A 70 63.33 -9.88 35.14 64.88 -9.15 33.81 64.10 -9.51 34.47 3 0 20.24 -999 ? O ACY A 201 >ASN.A 71 59.28 -8.17 38.15 57.64 -8.09 39.44 58.46 -8.13 38.79 2 0 23.22 -999 ? O ACY A 201 >SER.A 72 57.38 -11.79 36.05 55.55 -12.60 37.47 56.46 -12.20 36.76 2 0 22.65 -999 ? O ACY A 201 >ASP^A 73 54.93 -7.68 36.85 53.60 -6.08 36.37 54.26 -6.88 36.61 2 0 20.04 -999 ? O ACY A 201 >VAL^A 74 56.08 -7.11 32.18 56.68 -9.10 31.23 56.38 -8.10 31.71 3 0 15.68 -999 ? O ACY A 201 >LEU^A 75 54.88 -3.41 29.30 54.11 -1.88 30.53 54.50 -2.65 29.91 3 0 13.42 -999 ? O ACY A 201 >PHE^A 76 54.94 -7.96 24.23 56.10 -8.86 21.86 55.52 -8.41 23.04 3 0 8.00 -999 ? O ACY A 201 >GLU^A 77 54.44 -0.73 22.93 55.62 0.03 21.35 55.03 -0.35 22.14 2 0 6.00 -999 ? O ACY A 201 >VAL^A 78 53.99 -3.15 19.38 53.42 -4.94 18.22 53.70 -4.05 18.80 3 0 3.49 -999 ? O ACY A 201 >ASP^A 79 54.10 1.45 18.13 56.24 1.93 18.28 55.17 1.69 18.21 2 0 -4.43 -999 ? CH3 ACY A 201s >ARG^A 80 54.88 -0.30 11.98 56.99 -2.14 10.68 55.93 -1.22 11.33 2 0 4.23 -999 ? OXT ACY A 201 >PHE.A 81 54.39 7.03 15.77 53.44 9.26 17.19 53.91 8.14 16.48 3 0 10.32 -999 ? CH3 ACY A 201 >ASP.A 82 53.91 8.69 10.46 53.63 7.31 8.91 53.77 8.00 9.69 2 0 11.83 -999 ? CH3 ACY A 201 >GLU.A 85 48.86 8.32 10.69 47.08 7.94 9.62 47.97 8.13 10.15 2 0 15.26 -999 ? CH3 ACY A 201 >GLY^A 86 50.40 6.20 14.24 49.76 6.53 14.62 50.08 6.36 14.43 1 0 10.50 -999 ? CH3 ACY A 201 >TRP^A 87 48.90 1.55 13.80 50.07 -1.80 15.49 49.48 -0.13 14.65 3 0 8.00 -999 ? CH3 ACY A 201 >SER^A 88 50.59 1.40 19.56 50.61 2.94 21.42 50.60 2.17 20.49 2 0 9.83 -999 ? CH3 ACY A 201 >VAL^A 89 49.28 -1.54 21.53 47.95 -3.08 20.69 48.62 -2.31 21.11 3 0 9.10 -999 ? O ACY A 201 >VAL^A 90 50.56 -2.22 25.10 51.50 -0.69 26.39 51.03 -1.46 25.74 3 0 10.79 -999 ? O ACY A 201 >LEU^A 91 50.13 -6.85 26.20 49.16 -7.57 24.46 49.64 -7.21 25.33 3 0 11.57 -999 ? O ACY A 201 >LYS^A 92 50.27 -5.77 30.63 50.35 -0.68 32.60 50.31 -3.23 31.62 2 0 17.31 -999 ? O ACY A 201 >GLY^A 93 51.02 -9.27 31.83 51.65 -8.87 32.07 51.33 -9.07 31.95 1 0 17.05 -999 ? O ACY A 201 >ASN^A 94 52.60 -12.59 34.73 51.97 -11.17 36.22 52.28 -11.88 35.47 2 0 21.41 -999 ? O ACY A 201 >ALA^A 95 55.94 -13.66 31.65 57.00 -12.82 30.95 56.47 -13.24 31.30 2 0 16.97 -999 ? O ACY A 201 >TYR^A 96 55.11 -17.36 34.01 53.19 -15.97 35.50 54.15 -16.67 34.75 3 0 22.39 -999 ? O ACY A 201 >VAL^A 97 59.54 -19.69 30.81 61.68 -20.09 30.89 60.61 -19.89 30.85 3 0 21.95 -999 ? O ACY A 201 >VAL.A 98 57.48 -22.49 29.25 56.32 -22.53 27.38 56.90 -22.51 28.31 3 0 22.16 -999 ? O ACY A 201 >ARG.A 99 59.74 -24.48 33.26 62.24 -22.86 33.71 60.99 -23.67 33.49 2 0 26.32 -999 ? O ACY A 201 >ASP~A 100 53.58 -27.59 29.98 52.17 -29.15 29.64 52.88 -28.37 29.81 2 0 28.92 -999 ? O ACY A 201 >THR~A 101 56.46 -30.57 27.28 57.22 -32.61 27.18 56.84 -31.59 27.23 2 0 30.81 -999 ? O ACY A 201 >GLU~A 102 50.45 -30.44 25.19 50.53 -31.16 23.15 50.49 -30.80 24.17 2 0 28.87 -999 ? O ACY A 201 >GLU~A 103 52.63 -24.13 26.56 52.28 -22.86 28.21 52.45 -23.49 27.39 2 0 22.79 -999 ? O ACY A 201 >ALA~A 104 56.66 -25.99 24.21 57.92 -26.64 24.75 57.29 -26.32 24.48 2 0 24.41 -999 ? O ACY A 201 >ARG~A 105 54.66 -32.12 20.85 55.35 -33.66 23.49 55.01 -32.89 22.17 2 0 30.79 -999 ? O ACY A 201 >HIS~A 106 50.41 -24.96 21.73 49.12 -23.40 21.23 49.77 -24.18 21.48 3 0 22.12 -999 ? O ACY A 201 >ALA~A 107 54.35 -22.95 20.91 55.21 -22.46 22.04 54.78 -22.71 21.47 2 0 19.60 -999 ? O ACY A 201 >ASP~A 108 57.51 -25.67 18.43 59.33 -25.54 17.39 58.42 -25.61 17.91 2 0 22.09 -999 ? O ACY A 201 >THR.A 109 53.69 -24.73 15.73 52.32 -26.12 16.64 53.00 -25.42 16.18 2 0 22.84 -999 ? O ACY A 201 >LEU.A 110 52.66 -20.34 17.21 51.08 -20.82 18.66 51.87 -20.58 17.94 3 0 17.58 -999 ? O ACY A 201 >GLY.A 111 55.21 -19.81 13.17 55.38 -19.63 13.92 55.29 -19.72 13.55 1 0 16.34 -999 ? OXT ACY A 201 >LEU.A 112 58.51 -18.23 16.44 57.96 -17.39 18.33 58.23 -17.81 17.38 3 0 14.29 -999 ? O ACY A 201 >LYS.A 113 61.06 -17.46 12.80 58.17 -13.81 10.58 59.61 -15.64 11.69 2 0 10.96 -999 ? OXT ACY A 201 >PRO.A 114 62.41 -21.35 11.16 63.00 -19.94 12.82 62.70 -20.64 11.99 3 0 18.02 -999 ? OXT ACY A 201 >TRP.A 115 65.80 -17.15 16.18 65.94 -16.98 20.11 65.87 -17.07 18.14 3 0 16.32 -999 ? OXT ACY A 201 >LEU.A 116 71.67 -20.28 14.25 73.18 -19.84 12.70 72.42 -20.06 13.48 3 0 22.37 -999 ? OXT ACY A 201 >PRO.A 117 69.88 -24.77 12.25 69.99 -24.04 14.37 69.94 -24.40 13.31 3 0 24.34 -999 ? OXT ACY A 201 >THR.A 118 72.64 -24.63 17.28 74.32 -24.04 16.06 73.48 -24.33 16.67 2 0 26.62 -999 ? OXT ACY A 201 >LEU.A 119 70.91 -20.58 19.32 71.78 -18.58 19.39 71.34 -19.58 19.35 3 0 21.77 -999 ? OXT ACY A 201 >LYS.A 120 69.54 -23.70 22.59 69.59 -26.27 28.47 69.57 -24.98 25.53 2 0 28.70 -999 ? O ACY A 201 >TYR.A 121 65.16 -21.87 21.59 63.55 -23.46 19.97 64.36 -22.67 20.78 3 0 21.00 -999 ? O ACY A 201 >ASN^A 122 63.38 -21.25 27.30 64.46 -22.70 28.44 63.92 -21.97 27.87 2 0 23.78 -999 ? O ACY A 201 >PHE^A 123 58.88 -21.59 23.11 59.13 -22.60 20.53 59.00 -22.09 21.82 3 0 19.31 -999 ? O ACY A 201 >VAL^A 124 58.57 -17.51 27.29 59.77 -15.94 28.22 59.17 -16.72 27.75 3 0 17.35 -999 ? O ACY A 201 >ARG^A 125 51.56 -18.82 29.04 52.41 -20.42 31.54 51.98 -19.62 30.29 2 0 22.77 -999 ? O ACY A 201 >ILE^A 126 53.30 -12.51 27.85 53.95 -11.22 27.73 53.63 -11.86 27.79 3 0 14.10 -999 ? O ACY A 201 >ASP^A 127 49.46 -14.96 31.54 49.67 -17.06 31.44 49.57 -16.01 31.49 2 0 21.07 -999 ? O ACY A 201 >VAL^A 128 47.91 -11.07 29.23 47.84 -10.25 27.23 47.87 -10.66 28.23 3 0 16.00 -999 ? O ACY A 201 >ARG^A 129 47.29 -7.88 35.51 50.35 -7.44 35.38 48.82 -7.66 35.45 2 0 20.04 -999 ? O ACY A 201 >GLU^A 130 44.71 -3.53 30.50 45.24 -1.81 31.65 44.97 -2.67 31.08 2 0 18.79 -999 ? O ACY A 201 >VAL^A 131 45.30 -4.71 26.37 44.54 -6.01 24.78 44.92 -5.36 25.58 3 0 14.66 -999 ? O ACY A 201 >SER^A 132 45.61 -1.00 25.59 45.88 -0.52 27.93 45.74 -0.76 26.76 2 0 15.75 -999 ? O ACY A 201 >GLY^A 133 45.57 0.27 22.04 45.20 0.78 22.64 45.38 0.53 22.34 1 0 12.75 -999 ? O ACY A 201 >ARG^A 134 47.42 5.20 24.34 49.60 4.71 26.43 48.51 4.96 25.38 2 0 14.54 -999 ? CH3 ACY A 201 >ALA^A 135 45.99 5.74 17.78 44.94 5.56 16.66 45.47 5.65 17.22 2 0 14.28 -999 ? CH3 ACY A 201 >PHE^A 136 49.37 8.20 19.25 50.03 6.40 21.34 49.70 7.30 20.29 3 0 12.51 -999 ? CH3 ACY A 201 >VAL.A 137 46.69 11.80 15.01 45.14 11.53 13.48 45.92 11.67 14.25 3 0 17.52 -999 ? CH3 ACY A 201