REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 06-OCT-08 3ESM COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOCARDIA FARCINICA; SOURCE 3 ORGANISM_TAXID: 37329; SOURCE 4 GENE: NFA_1110; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,J.FREEMAN,K.T.BAIN,S.HU,R.ROMERO,S.WASSERMAN, AUTHOR 2 J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER AUTHOR 3 FOR STRUCTURAL GENOMICS (NYSGXRC) HET SNN A 149 8 HET ACY A 150 3 HET SO4 A 1 5 HET SO4 A 2 5 HET DMS A 178 4 SITE 1 AC3 4 ARG A 69 SER A 70 ALA A 71 ARG A 85 SITE 1 AC4 3 GLN A 144 HIS A 155 HOH A 217 SITE 1 AC5 6 ARG A 82 VAL A 83 PRO A 100 GLY A 101 >SER.A 27 23.59 29.28 -4.99 22.38 29.64 -2.91 22.99 29.46 -3.95 2 0 13.12 -999 ? O4 SO4 A 2 >LEU.A 28 19.35 30.67 -6.95 19.63 29.89 -8.91 19.49 30.28 -7.93 3 0 10.87 -999 ? O1 SO4 A 2 >HIS.A 29 18.68 30.85 -1.97 16.88 29.79 -2.23 17.78 30.32 -2.10 3 0 8.77 -999 ? O4 SO4 A 2 >VAL.A 30 22.57 34.83 -0.63 22.53 36.86 0.09 22.55 35.85 -0.27 3 0 12.32 -999 ? O4 SO4 A 2 >THR^A 31 24.73 32.58 1.48 25.67 31.31 0.03 25.20 31.95 0.75 2 0 15.90 -999 ? O4 SO4 A 2 >ALA^A 32 26.47 33.11 4.80 25.64 33.43 6.03 26.06 33.27 5.42 2 0 17.55 -999 ? O4 SO4 A 2 >ASP.A 33 30.51 30.96 4.30 29.31 30.06 2.78 29.91 30.51 3.54 2 0 20.24 -999 ? O4 SO4 A 2 >ALA.A 34 31.71 31.25 8.76 30.99 32.16 9.70 31.35 31.71 9.23 2 0 16.13 -999 ? O2 SO4 A 1 >PRO.A 35 34.56 28.30 7.36 33.23 28.53 9.16 33.89 28.42 8.26 3 0 19.94 -999 ? O3 SO4 A 1 >GLY.A 36 34.48 28.76 12.94 33.74 28.72 12.56 34.11 28.74 12.75 1 0 17.86 -999 ? O3 SO4 A 1 >ALA.A 37 31.08 30.10 14.13 29.92 30.27 13.15 30.50 30.19 13.64 2 0 17.11 -999 ? O2 SO4 A 1 >ALA.A 38 30.30 29.23 17.73 31.50 28.80 18.56 30.90 29.02 18.15 2 0 17.60 -999 ? O3 SO4 A 1 >GLN.A 39 25.92 28.71 20.28 24.54 27.49 21.36 25.23 28.10 20.82 2 0 21.69 -999 ? O3 SO4 A 1 >GLY.A 40 29.36 33.45 22.11 29.59 33.13 21.41 29.48 33.29 21.76 1 0 14.55 -999 ? O3 SO4 A 1 >GLY.A 41 32.12 33.41 19.51 31.51 33.96 19.39 31.81 33.68 19.45 1 0 13.09 -999 ? O3 SO4 A 1 >TYR.A 42 34.69 37.67 18.30 34.25 39.71 19.91 34.47 38.69 19.11 3 0 7.48 -999 ? O3 SO4 A 1 >SER^A 43 33.62 34.96 13.43 32.50 32.81 13.84 33.06 33.89 13.63 2 0 13.97 -999 ? O3 SO4 A 1 >VAL^A 44 34.54 36.47 10.07 36.41 37.00 9.03 35.47 36.73 9.55 3 0 12.13 -999 ? O2 SO4 A 1 >VAL^A 45 31.19 36.06 8.22 29.24 35.95 9.22 30.22 36.01 8.72 3 0 13.44 -999 ? O2 SO4 A 1 >THR^A 46 31.21 36.12 4.45 32.81 35.49 3.13 32.01 35.80 3.79 2 0 17.20 -999 ? O2 SO4 A 1 >PHE^A 47 26.69 38.12 4.39 26.04 38.09 7.10 26.36 38.10 5.74 3 0 15.27 -999 ? O2 SO4 A 1 >ARG^A 48 29.77 32.97 -3.15 29.81 31.97 -6.03 29.79 32.47 -4.59 2 0 19.83 -999 ? O1 SO4 A 2 >VAL^A 49 25.50 37.56 -3.08 24.80 39.46 -2.29 25.15 38.51 -2.68 3 0 15.04 -999 ? O4 SO4 A 2 >PRO^A 50 22.43 35.56 -5.54 24.35 36.71 -5.86 23.39 36.13 -5.70 3 0 13.16 -999 ? O1 SO4 A 2 >THR.A 51 23.21 39.22 -9.11 24.13 41.02 -9.90 23.67 40.12 -9.51 2 0 13.33 -999 ? C2 DMS A 178 >GLU.A 52 19.92 35.92 -8.58 19.02 34.66 -7.12 19.47 35.29 -7.85 2 0 9.01 -999 ? O1 SO4 A 2 >SER.A 53 19.05 40.05 -13.09 18.70 42.30 -13.89 18.88 41.17 -13.49 2 0 14.10 -999 ? O1 SO4 A 2 >GLU.A 54 18.82 37.76 -17.52 17.91 36.81 -19.14 18.36 37.29 -18.33 2 0 16.10 -999 ? O1 SO4 A 2 >THR.A 55 20.53 43.58 -16.97 18.67 43.94 -17.93 19.60 43.76 -17.45 2 0 14.77 -999 ? C2 DMS A 178 >ALA.A 56 20.80 45.29 -13.57 19.56 45.54 -12.75 20.18 45.42 -13.16 2 0 11.93 -999 ? C2 DMS A 178 >ALA.A 57 23.82 45.13 -11.22 25.04 45.94 -11.65 24.43 45.53 -11.43 2 0 8.24 -999 ? C2 DMS A 178 >THR^A 58 24.02 44.88 -7.43 23.98 43.32 -5.98 24.00 44.10 -6.71 2 0 12.72 -999 ? C2 DMS A 178 >THR^A 59 24.98 48.34 -6.06 23.76 49.55 -7.33 24.37 48.94 -6.70 2 0 7.83 -999 ? S DMS A 178 >ALA^A 60 24.40 48.00 -2.32 23.65 49.19 -1.81 24.02 48.60 -2.06 2 0 12.03 -999 ? O DMS A 178 >MET^A 61 23.83 45.37 0.33 23.08 42.04 0.45 23.46 43.71 0.39 2 0 14.69 -999 ? O4 SO4 A 2 >THR^A 62 22.43 45.95 3.80 21.34 47.68 4.53 21.89 46.81 4.16 2 0 16.82 -999 ? O2 SO4 A 1 >VAL^A 63 22.59 43.13 6.36 23.82 41.36 6.07 23.21 42.25 6.21 3 0 14.97 -999 ? O2 SO4 A 1 >THR^A 64 20.81 43.06 9.69 18.72 43.16 10.19 19.76 43.11 9.94 2 0 16.32 -999 ? O2 SO4 A 1 >LEU^A 65 24.51 42.75 12.75 26.14 42.89 11.35 25.33 42.82 12.05 3 0 9.93 -999 ? O2 SO4 A 1 >PRO^A 66 23.88 38.64 15.15 22.63 40.53 15.13 23.26 39.59 15.14 3 0 12.53 -999 ? O2 SO4 A 1 >ASN^A 67 21.88 43.38 18.89 20.15 44.35 18.08 21.02 43.87 18.49 2 0 13.70 -999 ? O2 SO4 A 1 >VAL^A 68 26.71 42.43 18.39 27.27 41.52 16.46 26.99 41.97 17.43 3 0 8.17 -999 ? O2 SO4 A 1 >ARG.A 69 28.95 44.37 23.81 27.57 47.11 23.80 28.26 45.74 23.81 2 0 -8.24 -999 ? O4 SO4 A 1s >SER^A 70 31.92 44.17 17.73 34.19 43.63 17.15 33.05 43.90 17.44 2 0 -2.62 -999 ? O3 SO4 A 1s >ALA^A 71 31.53 44.46 13.94 30.09 44.79 13.61 30.81 44.63 13.78 2 0 -4.66 -999 ? O2 SO4 A 1s >ARG^A 72 37.15 44.99 14.21 40.05 45.65 13.45 38.60 45.32 13.83 2 0 6.20 -999 ? O1 SO4 A 1 >THR^A 73 34.30 45.23 7.76 32.95 46.76 7.05 33.63 46.00 7.41 2 0 9.08 -999 ? O2 SO4 A 1 >GLU.A 74 37.22 42.43 4.54 38.11 40.53 4.53 37.67 41.48 4.54 2 0 13.93 -999 ? O2 SO4 A 1 >PRO.A 75 40.45 47.19 4.41 38.46 46.65 3.55 39.46 46.92 3.98 3 0 13.40 -999 ? O1 SO4 A 1 >MET.A 76 36.85 46.55 -0.33 34.19 43.41 0.15 35.52 44.98 -0.09 2 0 16.33 -999 ? O2 SO4 A 1 >PRO.A 77 40.06 47.40 -3.07 38.02 48.19 -2.64 39.04 47.80 -2.85 3 0 15.17 -999 ? C2 DMS A 178 >GLY.A 78 35.29 50.61 -4.82 35.23 50.40 -4.05 35.26 50.51 -4.43 1 0 10.44 -999 ? C2 DMS A 178 >TRP^A 79 33.02 47.32 -3.72 29.17 46.59 -4.27 31.09 46.96 -4.00 3 0 10.79 -999 ? C2 DMS A 178 >THR^A 80 32.08 52.09 1.20 32.16 54.20 1.45 32.12 53.15 1.32 2 0 12.94 -999 ? O DMS A 178 >ALA^A 81 30.86 50.33 4.34 31.54 49.06 4.80 31.20 49.70 4.57 2 0 11.72 -999 ? O2 SO4 A 1 >ARG^A 82 25.61 53.67 6.51 25.38 55.94 8.60 25.49 54.81 7.55 2 0 -14.39 -999 ? O2 SO4 A 1s >VAL^A 83 28.10 49.85 10.49 29.32 48.25 11.41 28.71 49.05 10.95 3 0 -7.41 -999 ? O2 SO4 A 1s >ASP^A 84 23.67 51.39 11.69 23.63 52.86 10.15 23.65 52.13 10.92 2 0 13.05 -999 ? O2 SO4 A 1 >ARG^A 85 28.11 50.34 16.85 30.45 48.42 16.82 29.28 49.38 16.83 2 0 -3.54 -999 ? O2 SO4 A 1s >ASN.A 86 21.13 50.35 19.09 21.99 48.83 20.31 21.56 49.59 19.70 2 0 11.88 -999 ? O4 SO4 A 1 >ASP.A 87 20.80 53.66 22.83 19.53 51.95 23.11 20.17 52.81 22.97 2 0 15.51 -999 ? O4 SO4 A 1 >LYS.A 88 23.95 50.46 23.69 18.95 48.60 24.87 21.45 49.53 24.28 2 0 16.13 -999 ? O4 SO4 A 1 >SER.A 89 26.71 50.67 21.06 27.81 52.31 22.43 27.26 51.49 21.75 2 0 8.54 -999 ? O4 SO4 A 1 >GLU.A 90 24.73 45.99 21.49 22.88 45.31 22.33 23.80 45.65 21.91 2 0 11.74 -999 ? O4 SO4 A 1 >ALA^A 91 26.05 46.94 15.79 27.21 46.24 15.08 26.63 46.59 15.43 2 0 6.39 -999 ? O2 SO4 A 1 >VAL^A 92 22.50 46.53 14.39 21.44 48.28 15.23 21.97 47.40 14.81 3 0 11.61 -999 ? O2 SO4 A 1 >SER^A 93 23.28 46.46 10.67 22.30 48.49 9.75 22.79 47.47 10.21 2 0 13.00 -999 ? O2 SO4 A 1 >VAL^A 94 26.05 46.92 8.10 27.55 45.38 7.56 26.80 46.15 7.83 3 0 10.67 -999 ? O2 SO4 A 1 >THR^A 95 25.71 48.41 4.64 24.05 49.71 4.12 24.88 49.06 4.38 2 0 15.56 -999 ? O2 SO4 A 1 >TRP^A 96 30.89 46.30 2.47 28.84 43.67 4.58 29.87 44.98 3.53 3 0 13.22 -999 ? O2 SO4 A 1 >THR^A 97 27.56 50.69 -1.16 26.29 52.37 -0.75 26.93 51.53 -0.96 2 0 10.77 -999 ? O DMS A 178 >ALA^A 98 29.29 50.81 -4.54 28.71 50.16 -5.81 29.00 50.49 -5.17 2 0 7.24 -999 ? C2 DMS A 178 >ASP.A 99 32.74 54.23 -4.93 33.50 53.78 -3.04 33.12 54.01 -3.99 2 0 9.57 -999 ? O DMS A 178 >PRO.A 100 29.89 57.99 -6.23 30.43 56.09 -7.24 30.16 57.04 -6.74 3 0 -4.66 -999 ? O DMS A 178s >GLY.A 101 31.87 55.03 -11.11 31.49 54.53 -10.61 31.68 54.78 -10.86 1 0 -3.71 -999 ? O DMS A 178s >ASN.A 102 32.14 51.09 -8.35 32.20 49.00 -7.97 32.17 50.05 -8.16 2 0 -7.15 -999 ? C2 DMS A 178s >PRO.A 103 31.01 48.57 -12.98 29.86 49.94 -11.64 30.44 49.25 -12.31 3 0 4.52 -999 ? C2 DMS A 178 >GLY.A 104 28.53 47.20 -9.10 28.89 47.01 -9.81 28.71 47.10 -9.46 1 0 6.95 -999 ? C2 DMS A 178 >VAL.A 105 28.19 43.42 -9.35 28.34 42.04 -7.67 28.26 42.73 -8.51 3 0 11.29 -999 ? C2 DMS A 178 >GLN.A 106 29.12 43.75 -14.17 27.83 45.41 -14.36 28.47 44.58 -14.27 2 0 8.25 -999 ? C2 DMS A 178 >PRO.A 107 23.64 42.00 -15.38 24.91 40.75 -13.98 24.27 41.37 -14.68 3 0 12.95 -999 ? C2 DMS A 178 >GLY.A 108 25.44 36.55 -13.46 25.73 37.11 -12.98 25.59 36.83 -13.22 1 0 17.14 -999 ? C2 DMS A 178 >GLN.A 109 29.72 38.72 -12.75 31.20 37.29 -13.27 30.46 38.01 -13.01 2 0 16.32 -999 ? C2 DMS A 178 >PHE^A 110 27.94 34.47 -7.28 26.13 32.55 -8.15 27.04 33.51 -7.72 3 0 17.06 -999 ? O1 SO4 A 2 >GLN^A 111 30.72 41.57 -3.96 32.72 41.78 -4.57 31.72 41.68 -4.26 2 0 14.54 -999 ? C2 DMS A 178 >ARG^A 112 34.09 35.58 -1.13 36.36 37.43 -0.10 35.23 36.51 -0.62 2 0 18.92 -999 ? O2 SO4 A 1 >PHE^A 113 28.99 42.21 0.26 28.17 43.32 -2.14 28.58 42.76 -0.94 3 0 15.54 -999 ? C2 DMS A 178 >VAL^A 114 32.79 40.29 4.68 34.60 39.12 4.47 33.69 39.71 4.57 3 0 13.52 -999 ? O2 SO4 A 1 >VAL^A 115 32.18 41.39 8.24 30.22 41.98 9.13 31.20 41.69 8.69 3 0 9.27 -999 ? O2 SO4 A 1 >SER^A 116 33.87 40.25 11.45 36.10 40.15 10.56 34.98 40.20 11.00 2 0 9.01 -999 ? O2 SO4 A 1 >ILE^A 117 29.96 40.13 13.84 28.94 39.84 12.81 29.45 39.98 13.32 3 0 8.36 -999 ? O2 SO4 A 1 >GLY^A 118 30.94 38.94 17.86 30.84 39.78 17.86 30.89 39.36 17.86 1 0 8.25 -999 ? O3 SO4 A 1 >PRO.A 119 29.30 38.71 22.26 30.04 38.43 20.15 29.67 38.57 21.20 3 0 9.94 -999 ? O3 SO4 A 1 >LEU.A 120 27.76 34.45 17.38 28.35 34.73 15.29 28.05 34.59 16.33 3 0 13.31 -999 ? O2 SO4 A 1 >PRO.A 121 23.11 35.35 18.17 24.70 34.94 19.72 23.91 35.15 18.95 3 0 15.31 -999 ? O2 SO4 A 1 >SER.A 122 23.80 31.95 22.62 25.21 32.50 24.41 24.50 32.22 23.51 2 0 18.12 -999 ? O3 SO4 A 1 >ALA.A 123 21.39 30.29 20.23 20.57 31.33 19.48 20.98 30.81 19.85 2 0 20.16 -999 ? N3 SNN A 149 >GLU.A 124 20.35 25.30 19.19 19.42 26.30 20.81 19.89 25.80 20.00 2 0 18.68 -999 ? N3 SNN A 149 >THR^A 125 20.71 29.34 14.97 19.41 28.28 13.66 20.06 28.81 14.31 2 0 14.64 -999 ? N3 SNN A 149 >VAL^A 126 21.15 32.99 13.92 22.91 34.31 14.12 22.03 33.65 14.02 3 0 17.53 -999 ? O2 SO4 A 1 >SER^A 127 19.76 34.68 10.79 18.02 33.08 10.40 18.89 33.88 10.60 2 0 15.20 -999 ? N3 SNN A 149 >PHE.A 128 23.33 37.19 9.54 25.10 36.11 11.45 24.22 36.65 10.49 3 0 14.82 -999 ? O2 SO4 A 1 >PRO.A 129 16.85 39.24 9.18 18.45 39.08 7.60 17.65 39.16 8.39 3 0 13.75 -999 ? O4 SO4 A 2 >ALA^A 130 19.44 41.29 4.09 20.55 40.56 3.43 19.99 40.92 3.76 2 0 12.94 -999 ? O4 SO4 A 2 >GLU^A 131 16.73 44.79 3.18 14.87 44.10 2.44 15.80 44.44 2.81 2 0 11.19 -999 ? O4 SO4 A 2 >GLN^A 132 21.10 42.47 -3.81 21.03 40.56 -4.82 21.07 41.51 -4.31 2 0 11.99 -999 ? O1 SO4 A 2 >THR^A 133 19.83 47.01 -4.10 19.79 49.09 -3.47 19.81 48.05 -3.78 2 0 12.71 -999 ? S DMS A 178 >TYR^A 134 19.31 44.52 -8.45 19.63 41.79 -8.09 19.47 43.16 -8.27 3 0 12.54 -999 ? O1 SO4 A 2 >SER.A 135 21.11 49.58 -10.31 21.72 48.29 -12.26 21.41 48.93 -11.28 2 0 8.51 -999 ? C2 DMS A 178 >ASP.A 136 16.93 48.70 -12.63 16.40 46.97 -11.55 16.66 47.84 -12.09 2 0 13.48 -999 ? S DMS A 178 >GLY.A 137 16.17 50.90 -8.41 16.23 50.11 -8.52 16.20 50.50 -8.46 1 0 12.39 -999 ? S DMS A 178 >ARG.A 138 13.38 45.25 -10.19 15.76 43.26 -10.33 14.57 44.25 -10.26 2 0 11.04 -999 ? O1 SO4 A 2 >VAL^A 139 15.58 46.19 -3.81 16.12 47.50 -2.12 15.85 46.84 -2.96 3 0 12.72 -999 ? O2 SO4 A 2 >VAL^A 140 15.34 42.47 -3.11 15.68 40.86 -4.51 15.51 41.66 -3.81 3 0 8.31 -999 ? O4 SO4 A 2 >ALA^A 141 14.51 41.36 0.44 13.15 41.63 1.08 13.83 41.49 0.76 2 0 7.93 -999 ? O4 SO4 A 2 >TRP^A 142 18.61 39.28 -0.56 18.44 35.94 -2.63 18.52 37.61 -1.59 3 0 8.47 -999 ? O4 SO4 A 2 >ASN.A 143 13.52 39.35 5.12 11.78 39.81 4.01 12.65 39.58 4.56 2 0 8.22 -999 ? O4 SO4 A 2 >GLN.A 144 10.96 35.18 2.33 10.53 34.52 0.34 10.74 34.85 1.34 2 0 -3.05 -999 ? O4 SO4 A 2s >PRO.A 145 9.89 32.18 7.43 12.02 32.64 6.82 10.95 32.41 7.13 3 0 10.16 -999 ? O4 SO4 A 2 >PRO.A 146 15.03 29.15 8.61 13.66 29.34 6.82 14.35 29.24 7.72 3 0 9.45 -999 ? N3 SNN A 149 >ALA.A 147 12.31 26.00 4.44 13.04 25.13 3.46 12.67 25.56 3.95 2 0 6.35 -999 ? N3 SNN A 149 >ALA.A 148 10.01 23.86 6.60 9.73 24.62 7.86 9.87 24.24 7.23 2 0 3.23 -999 ? N3 SNN A 149 >SER.A 151 7.45 25.86 2.22 6.19 27.11 3.88 6.82 26.49 3.05 2 0 3.75 -999 ? C ACY A 150 >GLU.A 152 11.83 25.40 -1.80 13.15 24.06 -0.90 12.49 24.73 -1.35 2 0 7.49 -999 ? O2 SNN A 149 >PRO.A 153 12.47 29.70 2.20 11.20 29.47 0.38 11.84 29.59 1.29 3 0 6.95 -999 ? O4 SO4 A 2 >GLU.A 154 11.52 31.03 -4.67 10.91 31.46 -6.65 11.21 31.25 -5.66 2 0 4.17 -999 ? O1 SO4 A 2 >HIS.A 155 14.13 36.22 -2.53 14.16 36.49 -4.61 14.14 36.36 -3.57 3 0 -3.96 -999 ? O4 SO4 A 2s >PRO.A 156 16.62 31.49 1.51 15.28 33.24 2.01 15.95 32.36 1.76 3 0 7.56 -999 ? O4 SO4 A 2 >ALA.A 157 17.44 35.15 5.19 17.01 35.63 6.58 17.23 35.39 5.89 2 0 11.31 -999 ? O4 SO4 A 2 >PRO.A 158 21.62 35.98 4.42 20.42 34.22 5.12 21.02 35.10 4.77 3 0 12.89 -999 ? O4 SO4 A 2 >THR^A 159 21.41 31.69 8.36 19.46 31.00 9.14 20.44 31.35 8.75 2 0 14.53 -999 ? N3 SNN A 149 >LEU^A 160 25.35 30.97 10.99 27.03 31.82 10.00 26.19 31.40 10.50 3 0 17.90 -999 ? O2 SO4 A 1 >THR^A 161 24.24 27.14 12.77 23.85 25.05 12.67 24.05 26.09 12.72 2 0 17.03 -999 ? N3 SNN A 149 >LEU.A 162 25.82 29.04 16.70 25.84 31.04 15.89 25.83 30.04 16.30 3 0 18.38 -999 ? O2 SO4 A 1 >ALA.A 163 28.33 25.22 17.58 29.77 24.85 17.22 29.05 25.04 17.40 2 0 21.82 -999 ? O3 SO4 A 1 >THR.A 164 27.82 24.82 21.27 26.78 23.33 22.41 27.30 24.08 21.84 2 0 24.49 -999 ? N3 SNN A 149