REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 15-AUG-07 2QYZ COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM TETANI E88; SOURCE 3 ORGANISM_TAXID: 212717; SOURCE 4 STRAIN: E88, MASSACHUSETTS; SOURCE 5 GENE: CTC_02137; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)CODON+RIL; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: BC-PSGX3(BC) AUTHOR V.N.MALASHKEVICH,R.TORO,A.J.MEYER,J.M.SAUDER,T.WASSERMAN,S.K.BURLEY, AUTHOR 2 S.C.ALMO,NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS AUTHOR 3 (NYSGXRC) SSBOND 1 CYS A 92 CYS A 92 1555 5555 2.59 >ASN.A 4 -13.98 6.53 21.68 -13.43 4.59 20.96 -13.71 5.56 21.32 2 0 1000.00 -999 ? >ARG.A 5 -6.78 4.09 23.77 -3.80 4.97 24.25 -5.29 4.53 24.01 2 0 1000.00 -999 ? >GLU.A 6 -11.17 7.74 29.40 -11.30 8.49 31.38 -11.23 8.11 30.39 2 0 1000.00 -999 ? >VAL.A 7 -5.83 9.02 27.05 -4.74 8.76 25.22 -5.28 8.89 26.14 3 0 1000.00 -999 ? >LYS.A 8 -4.44 10.71 30.17 -9.13 9.95 34.11 -6.79 10.33 32.14 2 0 1000.00 -999 ? >PHE^A 9 -0.13 11.29 30.50 0.50 10.01 28.03 0.19 10.65 29.27 3 0 1000.00 -999 ? >ARG^A 10 -0.74 9.31 38.85 -0.26 6.56 40.18 -0.50 7.93 39.51 2 0 1000.00 -999 ? >ALA^A 11 2.54 13.73 37.08 2.83 15.11 36.39 2.68 14.42 36.73 2 0 1000.00 -999 ? >TRP^A 12 7.86 12.45 41.75 5.77 12.66 45.05 6.82 12.56 43.40 3 0 1000.00 -999 ? >ASP^A 13 5.70 18.15 41.07 6.92 19.91 41.05 6.31 19.03 41.06 2 0 1000.00 -999 ? >LYS.A 14 10.01 15.99 41.92 13.36 14.41 37.68 11.69 15.20 39.80 2 0 1000.00 -999 ? >GLU.A 15 10.92 20.50 40.84 12.74 21.47 40.40 11.83 20.99 40.62 2 0 1000.00 -999 ? >LEU.A 16 6.37 20.70 44.87 6.51 22.92 44.61 6.44 21.81 44.74 3 0 1000.00 -999 ? >ASN.A 17 7.66 15.86 47.38 9.78 15.73 47.25 8.72 15.80 47.31 2 0 1000.00 -999 ? >MET^A 18 3.39 16.16 44.88 1.57 19.77 45.11 2.48 17.96 44.99 2 0 1000.00 -999 ? >MET^A 19 1.28 14.15 42.46 1.83 11.24 40.73 1.55 12.70 41.60 2 0 1000.00 -999 ? >VAL^A 20 -0.73 16.20 39.98 -0.07 18.24 39.36 -0.40 17.22 39.67 3 0 1000.00 -999 ? >TYR.A 21 -4.32 12.81 39.73 -3.28 10.47 40.97 -3.80 11.64 40.35 3 0 1000.00 -999 ? >THR.A 22 -5.93 18.02 37.64 -7.93 17.27 38.20 -6.93 17.65 37.92 2 0 1000.00 -999 ? >LYS.A 23 -5.60 21.25 39.65 -8.51 22.98 35.12 -7.06 22.12 37.39 2 0 1000.00 -999 ? >GLU.A 24 -3.48 17.70 43.00 -4.63 16.99 41.31 -4.05 17.34 42.16 2 0 1000.00 -999 ? >GLN.A 25 1.19 21.65 41.56 3.22 21.27 40.99 2.21 21.46 41.28 2 0 1000.00 -999 ? >THR.A 26 -1.45 25.95 39.11 -1.48 28.00 39.90 -1.46 26.97 39.51 2 0 1000.00 -999 ? >GLY.A 27 0.29 27.14 36.01 -0.44 27.47 35.96 -0.07 27.31 35.98 1 0 1000.00 -999 ? >HIS.A 28 0.74 31.17 31.61 0.69 32.17 29.76 0.72 31.67 30.68 3 0 1000.00 -999 ? >ILE.A 29 1.24 25.60 29.34 2.43 24.61 29.41 1.83 25.10 29.37 3 0 1000.00 -999 ? >GLU.A 30 2.24 31.26 25.35 2.24 33.36 25.69 2.24 32.31 25.52 2 0 1000.00 -999 ? >TYR.A 31 4.29 25.21 24.09 5.89 23.94 26.01 5.09 24.58 25.05 3 0 1000.00 -999 ? >ASN.A 32 4.39 29.83 18.95 3.15 31.53 19.26 3.77 30.68 19.11 2 0 1000.00 -999 ? >THR.A 33 2.97 25.16 17.94 3.99 23.32 18.54 3.48 24.24 18.24 2 0 1000.00 -999 ? >ASN~A 34 -0.14 21.99 15.99 1.46 20.62 15.84 0.66 21.31 15.92 2 0 1000.00 -999 ? >PRO~A 35 -3.81 21.24 18.75 -1.64 21.11 19.35 -2.72 21.17 19.05 3 0 1000.00 -999 ? >ALA~A 36 0.08 17.47 19.02 0.04 16.75 17.72 0.06 17.11 18.37 2 0 1000.00 -999 ? >ASP~A 37 4.00 20.17 18.05 6.11 20.36 17.87 5.06 20.27 17.96 2 0 1000.00 -999 ? >THR~A 38 2.63 20.74 22.37 1.53 22.53 22.92 2.08 21.64 22.64 2 0 1000.00 -999 ? >ILE~A 39 0.70 16.51 23.59 -0.43 15.66 23.72 0.14 16.08 23.66 3 0 1000.00 -999 ? >ASN~A 40 5.35 15.72 21.34 4.01 14.29 20.40 4.68 15.00 20.87 2 0 1000.00 -999 ? >ILE~A 41 7.03 20.34 23.50 7.43 21.55 22.89 7.23 20.95 23.19 3 0 1000.00 -999 ? >ILE~A 42 4.20 18.99 27.81 3.10 19.66 28.40 3.65 19.33 28.10 3 0 1000.00 -999 ? >LEU~A 43 5.21 13.99 26.87 3.35 12.95 27.35 4.28 13.47 27.11 3 0 1000.00 -999 ? >ASN~A 44 9.82 14.48 25.42 8.49 12.78 24.83 9.15 13.63 25.13 2 0 1000.00 -999 ? >GLN~A 45 9.54 20.37 28.52 11.24 21.46 28.02 10.39 20.92 28.27 2 0 1000.00 -999 ? >ASP~A 46 13.63 15.05 31.48 12.84 13.54 30.18 13.23 14.29 30.83 2 0 1000.00 -999 ? >ASP~A 47 15.34 20.13 32.78 14.92 21.19 30.97 15.13 20.66 31.87 2 0 1000.00 -999 ? >TYR~A 48 8.29 21.55 33.95 6.27 23.23 35.01 7.28 22.39 34.48 3 0 1000.00 -999 ? >GLY.A 49 10.88 18.04 37.01 10.24 18.05 36.50 10.56 18.04 36.76 1 0 1000.00 -999 ? >TYR^A 50 5.51 17.73 36.03 3.76 19.54 37.24 4.63 18.64 36.64 3 0 1000.00 -999 ? >VAL^A 51 7.56 12.54 35.88 8.87 11.15 36.93 8.21 11.85 36.41 3 0 1000.00 -999 ? >PHE^A 52 4.46 13.55 32.15 4.51 16.34 32.01 4.48 14.95 32.08 3 0 1000.00 -999 ? >MET^A 53 2.60 8.36 34.31 3.68 7.82 38.35 3.14 8.09 36.33 2 0 1000.00 -999 ? >GLN^A 54 -0.89 6.64 29.64 -0.40 6.42 27.55 -0.64 6.53 28.60 2 0 1000.00 -999 ? >TYR^A 55 -6.08 5.87 32.85 -8.44 4.37 32.99 -7.26 5.12 32.92 3 0 1000.00 -999 ? >THR^A 56 -3.67 2.17 31.75 -3.43 0.97 33.53 -3.55 1.57 32.64 2 0 1000.00 -999 ? >GLY^A 57 -7.25 2.05 30.84 -7.01 1.73 31.55 -7.13 1.89 31.20 1 0 1000.00 -999 ? >LEU^A 58 -7.18 -1.56 33.88 -6.71 -3.24 32.63 -6.94 -2.40 33.25 3 0 1000.00 -999 ? >LYS^A 59 -9.75 0.14 37.04 -13.83 3.86 34.54 -11.79 2.00 35.79 2 0 1000.00 -999 ? >ASP.A 60 -8.15 -1.46 41.24 -8.94 -0.22 42.82 -8.55 -0.84 42.03 2 0 1000.00 -999 ? >LYS.A 61 -11.57 -3.87 42.45 -12.08 -8.30 46.42 -11.83 -6.09 44.44 2 0 1000.00 -999 ? >ASN.A 62 -12.13 0.21 44.86 -11.90 -1.07 46.52 -12.01 -0.43 45.69 2 0 1000.00 -999 ? >GLU.A 63 -15.64 1.83 39.72 -15.96 -0.21 39.39 -15.80 0.81 39.55 2 0 1000.00 -999 ? >LYS.A 64 -9.92 3.11 41.06 -6.34 6.36 43.78 -8.13 4.74 42.42 2 0 1000.00 -999 ? >GLU^A 65 -9.59 5.76 36.88 -9.69 7.57 35.75 -9.64 6.66 36.32 2 0 1000.00 -999 ? >ILE^A 66 -4.79 0.61 37.24 -4.76 -0.72 37.60 -4.77 -0.05 37.42 3 0 1000.00 -999 ? >TYR^A 67 -2.55 6.55 36.78 -4.56 8.37 36.21 -3.56 7.46 36.50 3 0 1000.00 -999 ? >GLU.A 68 3.83 3.91 34.06 4.43 5.06 32.35 4.13 4.49 33.21 2 0 1000.00 -999 ? >GLY.A 69 3.71 3.59 38.85 2.98 3.22 38.82 3.34 3.40 38.83 1 0 1000.00 -999 ? >ASP^A 70 -0.60 2.06 40.44 -1.74 3.85 40.57 -1.17 2.95 40.51 2 0 1000.00 -999 ? >ILE^A 71 2.37 -0.09 44.73 3.54 -0.08 45.56 2.96 -0.09 45.14 3 0 1000.00 -999 ? >ILE^A 72 -1.95 -3.44 42.35 -2.05 -3.63 40.90 -2.00 -3.54 41.63 3 0 1000.00 -999 ? >LYS^A 73 -1.94 -6.11 45.81 -5.50 -4.46 51.08 -3.72 -5.29 48.44 2 0 1000.00 -999 ? >LYS^A 74 -4.01 -9.10 44.78 -3.91 -12.45 39.60 -3.96 -10.78 42.19 2 0 1000.00 -999 ? >SER.A 75 -6.93 -8.96 47.27 -7.87 -6.81 46.63 -7.40 -7.89 46.95 2 0 1000.00 -999 ? >ASN.A 76 -4.73 -12.84 47.18 -4.86 -14.57 45.94 -4.79 -13.70 46.56 2 0 1000.00 -999 ? >ARG.A 77 -5.66 -15.37 54.39 -7.57 -13.03 55.19 -6.62 -14.20 54.79 2 0 1000.00 -999 ? >SER.A 78 -1.37 -13.01 49.63 -0.88 -12.24 47.42 -1.13 -12.62 48.52 2 0 1000.00 -999 ? >SER.A 79 1.93 -11.35 50.52 2.52 -13.07 52.11 2.22 -12.21 51.31 2 0 1000.00 -999 ? >ASN.A 80 2.94 -10.76 45.73 3.49 -12.79 46.10 3.22 -11.77 45.92 2 0 1000.00 -999 ? >LEU^A 81 3.82 -5.37 46.62 2.86 -4.54 48.45 3.34 -4.96 47.53 3 0 1000.00 -999 ? >TYR^A 82 2.13 -7.53 41.60 1.72 -10.23 42.28 1.92 -8.88 41.94 3 0 1000.00 -999 ? >GLU^A 83 6.05 -0.54 39.92 8.07 -0.14 39.53 7.06 -0.34 39.73 2 0 1000.00 -999 ? >ILE^A 84 1.18 -0.44 37.01 0.31 -1.53 36.62 0.75 -0.98 36.81 3 0 1000.00 -999 ? >ILE^A 85 6.58 -1.34 34.73 8.00 -1.79 34.59 7.29 -1.56 34.66 3 0 1000.00 -999 ? >TYR^A 86 4.24 1.29 28.41 3.59 0.83 25.69 3.92 1.06 27.05 3 0 1000.00 -999 ? >GLN^A 87 8.83 -4.02 28.72 9.06 -6.04 29.26 8.95 -5.03 28.99 2 0 1000.00 -999 ? >ASP~A 88 9.09 0.33 24.66 8.64 2.38 25.03 8.86 1.36 24.84 2 0 1000.00 -999 ? >SER~A 89 9.21 -3.92 23.80 10.26 -5.22 25.57 9.74 -4.57 24.68 2 0 1000.00 -999 ? >ILE~A 90 5.63 -6.61 25.56 6.07 -7.19 26.89 5.85 -6.90 26.23 3 0 1000.00 -999 ? >ALA~A 91 3.87 -2.42 23.78 3.45 -2.47 22.29 3.66 -2.45 23.04 2 0 1000.00 -999 ? >CSS^A 92 1.87 -3.17 27.06 1.28 -5.78 26.32 1.57 -4.48 26.69 2 0 1000.00 -999 ? >PHE^A 93 0.39 0.17 30.75 0.31 2.80 29.73 0.35 1.49 30.24 3 0 1000.00 -999 ? >ARG^A 94 5.64 -6.69 32.30 8.17 -7.12 34.02 6.90 -6.90 33.16 2 0 1000.00 -999 ? >CYH^A 95 2.89 -5.89 36.59 0.41 -6.43 37.55 1.65 -6.16 37.07 2 0 1000.00 -999 ? >LYS^A 96 6.45 -6.07 37.86 11.68 -4.72 37.97 9.06 -5.39 37.91 2 0 1000.00 -999 ? >VAL^A 97 6.90 -8.03 41.15 6.83 -10.04 41.89 6.86 -9.03 41.52 3 0 1000.00 -999 ? >ILE^A 98 7.08 -4.64 44.52 6.84 -3.33 45.30 6.96 -3.99 44.91 3 0 1000.00 -999 ? >LYS^A 99 7.69 -8.35 46.80 5.68 -8.91 51.97 6.68 -8.63 49.38 2 0 1000.00 -999 ? >GLY.A 100 8.56 -11.23 47.06 7.89 -11.61 46.54 8.23 -11.42 46.80 1 0 1000.00 -999 ? >ASP.A 101 6.74 -15.73 46.26 7.78 -17.08 47.54 7.26 -16.40 46.90 2 0 1000.00 -999 ? >ILE.A 102 9.79 -13.73 41.56 10.67 -14.04 41.76 10.23 -13.89 41.66 3 0 1000.00 -999 ? >LYS.A 103 5.83 -16.38 40.44 2.70 -19.58 42.38 4.27 -17.98 41.41 2 0 1000.00 -999 ? >SER.A 104 2.84 -14.48 38.97 0.64 -14.93 39.92 1.74 -14.70 39.44 2 0 1000.00 -999 ? >PHE.A 105 -0.19 -10.19 38.16 -2.77 -9.02 37.92 -1.48 -9.61 38.04 3 0 1000.00 -999 ? >PRO.A 106 -1.51 -14.53 35.80 -0.04 -13.00 35.06 -0.77 -13.77 35.43 3 0 1000.00 -999 ? >CYH.A 107 -1.22 -10.52 31.70 -1.13 -11.44 29.06 -1.17 -10.98 30.38 2 0 1000.00 -999 ? >LEU.A 108 -1.64 -5.93 33.16 -1.98 -4.41 34.57 -1.81 -5.17 33.87 3 0 1000.00 -999 ? >ASN.A 109 -6.25 -8.30 30.80 -6.52 -10.23 31.61 -6.38 -9.27 31.21 2 0 1000.00 -999 ? >ILE.A 110 -10.80 -6.08 31.79 -11.92 -5.76 31.27 -11.36 -5.92 31.53 3 0 1000.00 -999 ? >GLY.A 111 -10.01 -10.07 34.24 -9.47 -9.50 34.39 -9.74 -9.79 34.31 1 0 1000.00 -999 ? >THR.A 112 -6.75 -10.18 36.22 -5.09 -10.49 34.82 -5.92 -10.33 35.52 2 0 1000.00 -999 ? >VAL.A 113 -7.32 -6.82 37.96 -6.93 -5.26 36.56 -7.13 -6.04 37.26 3 0 1000.00 -999 ? >ARG.A 114 -12.45 -10.90 38.09 -12.64 -13.60 39.34 -12.55 -12.25 38.72 2 0 1000.00 -999 ? >ASN.A 115 -9.66 -10.04 42.73 -11.65 -10.58 42.71 -10.65 -10.31 42.72 2 0 1000.00 -999 ? >CYH^A 116 -6.58 -6.24 42.75 -5.91 -4.49 40.77 -6.25 -5.36 41.76 2 0 1000.00 -999 ? >GLU^A 117 -7.69 -2.20 46.87 -8.09 -2.80 48.90 -7.89 -2.50 47.88 2 0 1000.00 -999 ? >VAL^A 118 -4.21 0.07 44.22 -3.95 1.61 42.60 -4.08 0.84 43.41 3 0 1000.00 -999 ? >ILE^A 119 -1.81 -1.01 47.89 -2.31 -1.21 48.89 -2.06 -1.11 48.39 3 0 1000.00 -999 ? >GLY^A 120 0.09 3.44 46.78 -0.10 2.96 46.08 -0.01 3.20 46.43 1 0 1000.00 -999 ? >ASN^A 121 2.08 5.35 43.09 1.91 7.30 43.99 2.00 6.32 43.54 2 0 1000.00 -999 ? >ILE.A 122 7.12 3.69 42.52 7.20 3.30 41.13 7.16 3.50 41.83 3 0 1000.00 -999 ? >TYR.A 123 7.02 8.89 42.27 8.57 8.42 40.03 7.80 8.65 41.15 3 0 1000.00 -999 ? >GLU.A 124 2.27 10.24 46.33 0.24 10.43 45.89 1.26 10.34 46.11 2 0 1000.00 -999 ? >ASN~A 125 3.56 4.42 48.82 1.73 5.51 48.84 2.64 4.96 48.83 2 0 1000.00 -999 ? >PRO~A 126 8.52 6.87 50.57 7.80 5.05 49.48 8.16 5.96 50.02 3 0 1000.00 -999 ? >GLU~A 127 5.79 4.20 53.79 4.60 4.68 52.09 5.19 4.44 52.94 2 0 1000.00 -999 ? >LEU~A 128 4.83 0.32 49.24 2.81 0.39 50.12 3.82 0.36 49.68 3 0 1000.00 -999 ? >LEU~A 129 10.02 1.14 47.58 9.33 1.88 45.64 9.67 1.51 46.61 3 0 1000.00 -999 ? >GLU.A 130 13.82 -1.26 49.40 15.09 -2.60 50.45 14.45 -1.93 49.92 2 0 1000.00 -999 ?