REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-JUL-07 2QNT COMPND UNCHARACTERIZED PROTEIN ATU1872; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: AGR_C_3434P; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR.; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 STRAIN: C58; SOURCE 5 ATCC: 33970; SOURCE 6 GENE: AGR_C_3434, ATU1872; 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: PET15B AUTHOR B.NOCEK,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.EDWARDS,A.JOACHIMIAK, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 70 13 HET EPE A 136 15 SITE 1 AC1 12 TYR A -3 ILE A 7 TRP A 101 ARG A 107 >ASN.A -5 12.67 13.93 61.61 12.21 15.72 62.66 12.44 14.83 62.14 2 0 18.50 -999 ? O2S EPE A 136 >LEU.A -4 15.34 12.43 66.85 16.69 10.78 67.25 16.01 11.60 67.05 3 0 14.59 -999 ? O2S EPE A 136 >TYR.A -3 14.22 16.70 66.95 16.92 16.30 67.69 15.57 16.50 67.32 3 0 -19.38 -999 ? O2S EPE A 136s >PHE.A -2 7.39 13.78 62.87 4.87 13.86 61.68 6.13 13.82 62.27 3 0 16.68 -999 ? C2 EPE A 136 >GLN.A -1 7.05 16.99 68.35 7.60 16.22 70.29 7.32 16.61 69.32 2 0 20.00 -999 ? C2 EPE A 136 >GLY.A 0 2.58 13.45 66.38 3.28 13.07 66.26 2.93 13.26 66.32 1 0 17.39 -999 ? C2 EPE A 136 >MET?A 1 1.61 10.62 64.04 0.05 7.65 64.87 0.83 9.14 64.46 2 0 13.12 -999 ? C3 EPE A 136 >ARG.A 2 7.42 9.40 60.33 9.02 6.76 60.20 8.22 8.08 60.27 2 0 9.99 -999 ? C2 EPE A 136 >PHE.A 3 1.41 5.20 56.85 1.00 2.74 55.67 1.20 3.97 56.26 3 0 11.37 -999 ? C7 EPE A 136 >VAL.A 4 5.53 4.09 58.41 6.93 3.77 60.03 6.23 3.93 59.22 3 0 7.88 -999 ? C3 EPE A 136 >ASN.A 5 5.74 0.45 55.83 6.60 -0.58 57.43 6.17 -0.06 56.63 2 0 5.94 -999 ? C3 EPE A 136 >PRO.A 6 2.32 -0.40 52.82 2.28 -0.54 55.06 2.30 -0.47 53.94 3 0 10.04 -999 ? C7 EPE A 136 >ILE.A 7 2.92 -5.02 57.18 3.91 -5.18 58.21 3.41 -5.10 57.70 3 0 -5.38 -999 ? C7 EPE A 136s >PRO.A 8 1.35 -5.66 51.66 0.94 -6.52 53.68 1.14 -6.09 52.67 3 0 10.98 -999 ? C7 EPE A 136 >PHE^A 9 -1.07 -10.59 56.74 -1.86 -9.32 59.10 -1.47 -9.95 57.92 3 0 9.21 -999 ? C8 EPE A 136 >VAL^A 10 2.12 -13.29 52.49 3.93 -12.13 51.96 3.02 -12.71 52.22 3 0 13.22 -999 ? C8 EPE A 136 >ARG.A 11 0.13 -20.08 50.92 -2.73 -20.18 49.72 -1.30 -20.13 50.32 2 0 21.24 -999 ? C8 EPE A 136 >ASP~A 12 5.82 -18.50 50.38 7.69 -19.43 50.10 6.75 -18.97 50.24 2 0 19.36 -999 ? C8 EPE A 136 >ILE~A 13 8.88 -14.52 53.81 9.08 -13.77 54.08 8.98 -14.15 53.94 3 0 13.04 -999 ? C5 EPE A 136 >ASN~A 14 11.60 -17.48 50.12 12.61 -17.70 51.98 12.10 -17.59 51.05 2 0 17.61 -999 ? C5 EPE A 136 >ARG~A 15 6.63 -17.67 44.35 5.28 -16.16 41.96 5.96 -16.91 43.16 2 0 23.74 -999 ? C7 EPE A 136 >SER~A 16 7.25 -12.74 47.84 5.76 -11.08 48.77 6.50 -11.91 48.31 2 0 15.35 -999 ? C7 EPE A 136 >LYS~A 17 10.74 -11.32 48.55 15.22 -13.49 51.82 12.98 -12.41 50.18 2 0 16.10 -999 ? C10 EPE A 136 >SER~A 18 12.02 -12.68 45.24 11.15 -14.93 44.74 11.58 -13.80 44.99 2 0 21.31 -999 ? C5 EPE A 136 >PHE~A 19 6.51 -10.86 42.92 4.63 -9.57 41.38 5.57 -10.22 42.15 3 0 21.25 -999 ? C7 EPE A 136 >TYR~A 20 7.32 -7.28 46.29 4.54 -7.21 46.49 5.93 -7.24 46.39 3 0 16.46 -999 ? C7 EPE A 136 >ARG~A 21 16.27 -9.77 45.13 15.59 -12.69 45.98 15.93 -11.23 45.55 2 0 20.55 -999 ? C5 EPE A 136 >ASP~A 22 13.58 -11.12 40.88 14.97 -12.17 42.03 14.28 -11.64 41.45 2 0 23.63 -999 ? C5 EPE A 136 >ARG~A 23 10.19 -11.16 37.51 11.38 -13.24 35.64 10.78 -12.20 36.58 2 0 28.96 -999 ? C7 EPE A 136 >LEU.A 24 8.50 -4.96 41.68 6.46 -5.56 41.41 7.48 -5.26 41.54 3 0 21.16 -999 ? C7 EPE A 136 >GLY.A 25 13.11 -4.09 41.26 12.55 -4.11 41.83 12.83 -4.10 41.54 1 0 22.30 -999 ? C3 EPE A 136 >LEU.A 26 11.43 -3.51 45.80 9.53 -2.58 45.61 10.48 -3.05 45.71 3 0 17.36 -999 ? C3 EPE A 136 >LYS.A 27 15.70 -2.95 47.14 18.42 -0.67 43.22 17.06 -1.81 45.18 2 0 22.19 -999 ? O2S EPE A 136 >ILE^A 28 16.11 -6.12 50.80 15.72 -7.43 51.23 15.91 -6.77 51.02 3 0 14.45 -999 ? C10 EPE A 136 >LEU^A 29 15.42 -1.18 53.84 15.80 0.60 54.96 15.61 -0.29 54.40 3 0 10.83 -999 ? O2S EPE A 136 >GLU^A 30 16.42 -4.89 58.69 18.21 -3.87 59.11 17.32 -4.38 58.90 2 0 7.44 -999 ? O2S EPE A 136 >ASP^A 31 16.17 -9.53 54.92 15.25 -11.41 54.53 15.71 -10.47 54.73 2 0 12.74 -999 ? O3S EPE A 136 >PHE.A 32 13.66 -8.03 60.53 14.11 -5.36 61.13 13.89 -6.70 60.83 3 0 4.93 -999 ? O3S EPE A 136 >GLY.A 33 13.34 -13.55 57.96 12.84 -12.86 57.87 13.09 -13.20 57.92 1 0 11.44 -999 ? C10 EPE A 136 >SER.A 34 9.56 -13.44 58.44 9.27 -15.07 60.21 9.42 -14.26 59.32 2 0 10.45 -999 ? C5 EPE A 136 >PHE^A 35 8.92 -7.45 59.01 8.15 -4.74 58.95 8.53 -6.10 58.98 3 0 4.59 -999 ? C5 EPE A 136 >VAL^A 36 11.11 -7.74 54.96 11.93 -8.87 53.22 11.52 -8.30 54.09 3 0 10.55 -999 ? C5 EPE A 136 >LEU^A 37 12.06 -3.10 55.79 11.20 -2.46 57.61 11.63 -2.78 56.70 3 0 7.35 -999 ? N1 EPE A 136 >PHE^A 38 11.00 -4.19 49.85 10.66 -6.91 49.38 10.83 -5.55 49.62 3 0 13.84 -999 ? C3 EPE A 136 >GLU.A 39 15.93 0.85 49.99 17.60 1.37 48.77 16.76 1.11 49.38 2 0 16.98 -999 ? O2S EPE A 136 >THR.A 40 10.61 3.50 49.62 10.83 3.12 47.45 10.72 3.31 48.53 2 0 16.86 -999 ? C3 EPE A 136 >GLY.A 41 8.41 2.35 52.51 8.46 1.83 51.92 8.43 2.09 52.21 1 0 11.63 -999 ? C3 EPE A 136 >PHE.A 42 6.12 -2.54 49.60 4.41 -4.66 49.05 5.26 -3.60 49.32 3 0 13.30 -999 ? C7 EPE A 136 >ALA^A 43 7.12 -4.11 53.58 7.13 -3.71 55.05 7.12 -3.91 54.32 2 0 7.75 -999 ? C7 EPE A 136 >ILE^A 44 6.14 -8.54 52.36 6.86 -8.78 51.07 6.50 -8.66 51.72 3 0 11.72 -999 ? C7 EPE A 136 >HIS^A 45 5.32 -10.06 59.05 6.02 -10.81 60.90 5.67 -10.43 59.97 3 0 5.98 -999 ? C8 EPE A 136 >GLU^A 46 5.07 -16.44 56.83 3.77 -17.04 58.40 4.42 -16.74 57.62 2 0 12.52 -999 ? C8 EPE A 136 >GLY~A 47 1.01 -13.95 57.46 1.50 -14.47 57.83 1.25 -14.21 57.65 1 0 10.83 -999 ? C8 EPE A 136 >ARG~A 48 -0.53 -20.08 58.90 -2.40 -22.04 60.34 -1.47 -21.06 59.62 2 0 18.20 -999 ? C8 EPE A 136 >SER~A 49 3.30 -15.30 62.35 5.12 -14.50 60.93 4.21 -14.90 61.64 2 0 9.29 -999 ? C8 EPE A 136 >LEU~A 50 2.10 -10.76 61.00 2.30 -8.61 61.38 2.20 -9.68 61.19 3 0 5.24 -999 ? C8 EPE A 136 >GLU~A 51 -2.96 -13.50 60.61 -4.23 -14.95 59.75 -3.60 -14.22 60.18 2 0 13.41 -999 ? C8 EPE A 136 >GLU~A 52 -0.09 -17.21 65.21 -1.42 -18.38 66.35 -0.76 -17.79 65.78 2 0 14.46 -999 ? O8 EPE A 136 >THR~A 53 1.39 -11.65 67.03 3.24 -10.65 66.57 2.32 -11.15 66.80 2 0 5.90 -999 ? O8 EPE A 136 >ILE~A 54 -2.17 -8.92 65.24 -2.37 -8.00 64.19 -2.27 -8.46 64.71 3 0 7.33 -999 ? O8 EPE A 136 >TRP~A 55 -7.12 -10.04 65.93 -5.38 -9.22 62.49 -6.25 -9.63 64.21 3 0 11.44 -999 ? O8 EPE A 136 >ARG.A 56 -3.35 -12.65 72.49 -3.76 -9.70 71.58 -3.55 -11.17 72.04 2 0 11.62 -999 ? O8 EPE A 136 >THR.A 57 -4.73 -16.93 66.72 -6.88 -17.22 66.67 -5.81 -17.08 66.69 2 0 16.55 -999 ? O8 EPE A 136 >SER.A 58 -4.64 -17.79 63.01 -2.36 -18.58 62.56 -3.50 -18.18 62.79 2 0 14.84 -999 ? C8 EPE A 136 >SER.A 59 -6.11 -20.42 60.70 -7.65 -21.45 59.15 -6.88 -20.94 59.92 2 0 20.54 -999 ? C8 EPE A 136 >GLN.A 62 -6.47 -18.32 56.72 -5.31 -16.71 57.44 -5.89 -17.51 57.08 2 0 16.04 -999 ? C8 EPE A 136 >GLU.A 63 -9.43 -16.48 51.96 -10.99 -15.24 51.23 -10.21 -15.86 51.59 2 0 21.95 -999 ? C8 EPE A 136 >ALA.A 64 -5.21 -16.41 49.54 -5.20 -16.17 48.03 -5.20 -16.29 48.79 2 0 20.98 -999 ? C8 EPE A 136 >TYR.A 65 -2.62 -13.61 53.19 -2.09 -15.01 55.53 -2.35 -14.31 54.36 3 0 14.29 -999 ? C8 EPE A 136 >GLY.A 66 -5.25 -11.17 48.30 -5.72 -11.66 48.72 -5.48 -11.42 48.51 1 0 18.74 -999 ? C8 EPE A 136 >ARG.A 67 -8.63 -11.99 52.40 -7.31 -13.94 54.45 -7.97 -12.96 53.42 2 0 17.03 -999 ? C8 EPE A 136 >ARG.A 68 -11.87 -8.21 43.60 -11.08 -10.43 41.62 -11.47 -9.32 42.61 2 0 27.13 -999 ? C8 EPE A 136 >ASN.A 69 -9.91 -5.39 51.03 -8.19 -6.27 51.87 -9.05 -5.83 51.45 2 0 17.12 -999 ? C8 EPE A 136 >MET?A 70 -6.70 -2.48 48.92 -3.48 -4.03 49.03 -5.09 -3.26 48.98 2 0 16.28 -999 ? C7 EPE A 136 >LEU^A 71 -4.96 -0.43 45.11 -4.42 -0.29 42.99 -4.69 -0.36 44.05 3 0 21.56 -999 ? C7 EPE A 136 >LEU^A 72 0.28 -2.32 46.72 0.28 -3.41 48.60 0.28 -2.87 47.66 3 0 15.91 -999 ? C7 EPE A 136 >TYR^A 73 -0.20 4.17 43.40 0.46 6.12 41.54 0.13 5.14 42.47 3 0 22.93 -999 ? C7 EPE A 136 >PHE^A 74 4.76 -0.13 43.60 4.99 -2.08 45.57 4.88 -1.10 44.59 3 0 18.32 -999 ? C7 EPE A 136 >GLU^A 75 3.99 6.61 40.62 3.85 8.67 41.14 3.92 7.64 40.88 2 0 24.85 -999 ? C3 EPE A 136 >HIS^A 76 9.53 1.98 36.74 11.38 1.21 36.11 10.46 1.60 36.43 3 0 26.93 -999 ? C3 EPE A 136 >ALA.A 77 10.37 6.40 35.87 11.88 6.62 36.12 11.12 6.51 36.00 2 0 28.69 -999 ? C3 EPE A 136 >ASP~A 78 11.30 3.90 32.09 11.16 3.41 30.03 11.23 3.65 31.06 2 0 33.59 -999 ? C3 EPE A 136 >VAL~A 79 6.61 2.64 32.81 4.46 3.10 32.69 5.53 2.87 32.75 3 0 30.67 -999 ? C3 EPE A 136 >ASP~A 80 7.45 1.91 28.05 5.94 3.28 27.57 6.70 2.59 27.81 2 0 35.81 -999 ? C3 EPE A 136 >ALA~A 81 10.35 -0.58 30.38 11.67 0.09 30.77 11.01 -0.24 30.57 2 0 32.45 -999 ? C3 EPE A 136 >ALA~A 82 8.71 -1.70 33.64 8.03 -0.81 34.73 8.37 -1.26 34.19 2 0 28.15 -999 ? C3 EPE A 136 >PHE~A 83 3.70 -3.27 30.30 1.62 -4.81 29.32 2.66 -4.04 29.81 3 0 32.91 -999 ? C7 EPE A 136 >GLN~A 84 10.00 -5.32 27.47 11.10 -4.32 25.94 10.55 -4.82 26.70 2 0 37.06 -999 ? C3 EPE A 136 >ASP~A 85 11.35 -5.64 32.72 10.99 -4.74 34.59 11.17 -5.19 33.66 2 0 28.48 -999 ? C3 EPE A 136 >ILE~A 86 6.65 -6.25 35.48 6.54 -5.61 36.70 6.60 -5.93 36.09 3 0 26.57 -999 ? C7 EPE A 136 >ALA~A 87 4.14 -8.24 32.43 3.63 -7.51 31.20 3.88 -7.88 31.81 2 0 31.61 -999 ? C7 EPE A 136 >PRO~A 88 6.85 -10.52 29.90 5.23 -10.95 31.36 6.04 -10.73 30.63 3 0 32.59 -999 ? C7 EPE A 136 >HIS~A 89 8.23 -12.43 34.38 9.68 -12.57 32.88 8.95 -12.50 33.63 3 0 30.27 -999 ? C7 EPE A 136 >VAL~A 90 2.61 -11.76 36.48 3.16 -9.65 36.79 2.89 -10.71 36.64 3 0 26.84 -999 ? C7 EPE A 136 >GLU.A 91 -3.34 -13.21 36.63 -4.58 -14.30 37.89 -3.96 -13.76 37.26 2 0 28.32 -999 ? C8 EPE A 136 >LEU^A 92 -2.04 -8.42 33.26 -0.26 -7.46 32.41 -1.15 -7.94 32.84 3 0 30.70 -999 ? C7 EPE A 136 >ILE^A 93 -5.78 -6.44 36.86 -6.36 -6.12 38.08 -6.07 -6.28 37.47 3 0 27.73 -999 ? C7 EPE A 136 >HIS^A 94 -5.74 -2.81 33.43 -5.14 -1.14 34.55 -5.44 -1.97 33.99 3 0 30.73 -999 ? C7 EPE A 136 >PRO^A 95 -3.59 -4.41 28.52 -2.81 -4.16 30.60 -3.20 -4.28 29.56 3 0 34.17 -999 ? C7 EPE A 136 >LEU^A 96 0.99 -0.40 29.81 2.30 1.18 30.42 1.65 0.39 30.11 3 0 33.07 -999 ? C7 EPE A 136 >GLU^A 97 -4.84 -0.27 29.22 -6.58 -1.46 29.68 -5.71 -0.87 29.45 2 0 35.19 -999 ? C7 EPE A 136 >ARG^A 98 -4.00 8.97 28.04 -0.93 9.18 27.59 -2.46 9.07 27.82 2 0 38.10 -999 ? C7 EPE A 136 >GLN.A 99 -5.18 4.86 34.58 -6.31 3.09 34.30 -5.75 3.98 34.44 2 0 31.58 -999 ? C7 EPE A 136 >ALA.A 100 -9.31 8.62 32.88 -10.60 8.43 33.70 -9.96 8.53 33.29 2 0 35.50 -999 ? C7 EPE A 136 >TRP.A 101 -4.68 9.67 36.74 -7.07 6.64 37.52 -5.87 8.16 37.13 3 0 -30.60 -999 ? C7 EPE A 136s >GLY.A 102 -4.34 10.84 31.78 -4.23 10.34 32.37 -4.29 10.59 32.08 1 0 35.77 -999 ? C7 EPE A 136 >GLN.A 103 -0.38 7.96 35.59 -0.50 7.52 37.67 -0.44 7.74 36.63 2 0 28.28 -999 ? C7 EPE A 136 >ARG^A 104 1.13 6.30 28.60 3.23 4.25 27.75 2.18 5.28 28.17 2 0 35.99 -999 ? C7 EPE A 136 >VAL^A 105 -0.63 2.52 34.39 -2.13 3.30 35.86 -1.38 2.91 35.13 3 0 29.26 -999 ? C7 EPE A 136 >PHE^A 106 1.51 -2.34 34.19 4.13 -2.86 34.98 2.82 -2.60 34.58 3 0 28.20 -999 ? C7 EPE A 136 >ARG^A 107 -5.07 -0.93 38.41 -6.19 1.74 37.29 -5.63 0.40 37.85 2 0 -28.55 -999 ? C7 EPE A 136s >PHE^A 108 0.90 -6.53 38.23 3.07 -5.19 39.32 1.99 -5.86 38.78 3 0 24.12 -999 ? C7 EPE A 136 >TYR^A 109 -3.76 -10.53 40.83 -6.44 -10.09 40.22 -5.10 -10.31 40.53 3 0 25.12 -999 ? C8 EPE A 136 >ASP.A 110 1.88 -9.51 44.67 1.06 -10.05 46.53 1.47 -9.78 45.60 2 0 17.60 -999 ? C7 EPE A 136 >PRO.A 111 4.31 -13.41 44.20 2.09 -13.26 44.22 3.20 -13.34 44.21 3 0 20.57 -999 ? C7 EPE A 136 >ASP.A 112 -0.26 -13.28 48.50 1.31 -14.34 49.36 0.53 -13.81 48.93 2 0 16.75 -999 ? C8 EPE A 136 >GLY.A 113 -3.21 -12.08 45.00 -2.74 -11.65 45.45 -2.97 -11.86 45.23 1 0 20.86 -999 ? C8 EPE A 136 >HIS.A 114 -1.68 -8.67 48.69 -1.84 -9.47 50.61 -1.76 -9.07 49.65 3 0 15.39 -999 ? C8 EPE A 136 >ALA^A 115 -3.59 -5.92 43.77 -4.99 -5.30 43.64 -4.29 -5.61 43.71 2 0 21.69 -999 ? C7 EPE A 136 >ILE^A 116 0.64 -4.68 42.25 1.32 -4.67 43.54 0.98 -4.68 42.90 3 0 20.22 -999 ? C7 EPE A 136 >GLU^A 117 -1.51 1.42 39.37 -2.90 2.93 39.57 -2.20 2.17 39.47 2 0 -25.60 -999 ? C7 EPE A 136s >VAL^A 118 2.53 0.52 38.52 4.43 -0.54 38.26 3.48 -0.01 38.39 3 0 24.69 -999 ? C7 EPE A 136 >GLY^A 119 2.08 3.95 37.01 2.83 3.78 37.26 2.46 3.87 37.13 1 0 27.14 -999 ? C7 EPE A 136 >GLU^A 120 2.79 7.93 33.76 2.60 8.72 31.83 2.70 8.32 32.79 2 0 33.46 -999 ? C3 EPE A 136 >SER.A 121 5.76 8.97 37.55 7.99 8.29 38.18 6.88 8.63 37.87 2 0 27.08 -999 ? C3 EPE A 136 >LEU.A 122 2.36 11.75 39.36 0.50 10.89 38.56 1.43 11.32 38.96 3 0 -28.45 -999 ? C3 EPE A 136s