REMARK SOURCE hebe.pdb HEADER CA-BINDING PROTEIN 28-JAN-09 3G0K COMPND PUTATIVE MEMBRANE PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS; SOURCE 3 ORGANISM_TAXID: 279238; SOURCE 4 STRAIN: DSM 12444; SOURCE 5 GENE: SARO_2880, YP_498150.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 5 HET MSE A 17 8 HET MSE A 25 8 HET MSE A 107 13 HET MSE A 128 13 HET CA A 130 1 HET ACT A 131 4 HET ACT A 132 4 HET MPD A 133 8 HET MPD A 134 8 HET MPD A 135 8 HET MPD A 136 8 SITE 1 AC1 3 ALA A 2 GLU A 7 HOH A 204 SITE 1 AC2 3 ASP A 65 GLU A 87 HOH A 157 SITE 1 AC3 5 ASP A 26 ARG A 60 HOH A 187 HOH A 188 SITE 1 AC4 7 LEU A 22 GLN A 40 ALA A 45 ASP A 99 SITE 1 AC5 6 LEU A 22 PHE A 55 GLN A 68 HOH A 146 SITE 1 AC6 2 GLN A 116 ASP A 117 SITE 1 AC7 4 LEU A 95 HOH A 146 HOH A 245 HOH A 279 >ALA.A 2 27.17 39.40 1.24 27.18 37.90 1.16 27.17 38.65 1.20 2 0 -4.71 -999 ? CA CA A 130s >ARG.A 3 23.67 37.42 5.90 23.24 34.65 7.02 23.45 36.03 6.46 2 0 8.60 -999 ? CA CA A 130 >THR~A 4 23.26 43.98 4.34 21.76 44.48 2.86 22.51 44.23 3.60 2 0 5.79 -999 ? CA CA A 130 >ALA~A 5 22.19 44.99 7.86 22.32 46.40 8.51 22.25 45.70 8.18 2 0 10.93 -999 ? CA CA A 130 >GLU~A 6 16.25 44.98 5.58 14.80 45.09 7.19 15.52 45.04 6.39 2 0 12.19 -999 ? CA CA A 130 >GLU~A 7 19.84 41.08 2.89 21.26 40.48 1.45 20.55 40.78 2.17 2 0 -2.41 -999 ? CA CA A 130s >GLN~A 8 22.68 39.77 10.38 23.22 37.75 9.87 22.95 38.76 10.13 2 0 10.06 -999 ? CA CA A 130 >ALA~A 9 17.94 41.51 10.60 17.46 43.01 10.64 17.70 42.26 10.62 2 0 12.46 -999 ? CA CA A 130 >ASN~A 10 15.20 39.76 6.93 14.29 41.60 6.31 14.75 40.68 6.62 2 0 10.91 -999 ? CA CA A 130 >HIS~A 11 19.55 35.03 8.98 20.36 33.27 9.77 19.95 34.15 9.37 3 0 11.25 -999 ? CA CA A 130 >ASP~A 12 18.54 37.89 13.28 20.60 37.60 12.86 19.57 37.75 13.07 2 0 13.24 -999 ? CA CA A 130 >LEU~A 13 13.13 38.68 12.84 11.91 39.41 11.14 12.52 39.05 11.99 3 0 12.20 -999 ? C1 MPD A 133 >VAL~A 14 13.14 34.28 11.26 12.72 33.75 9.20 12.93 34.01 10.23 3 0 8.82 -999 ? C3 MPD A 133 >ILE~A 15 17.15 32.34 13.28 17.55 31.07 12.82 17.35 31.70 13.05 3 0 11.18 -999 ? C5 MPD A 133 >GLU~A 16 13.91 35.52 18.29 14.23 37.52 19.02 14.07 36.52 18.65 2 0 15.49 -999 ? C3 MPD A 133 >MET?A 17 10.78 32.88 15.42 8.59 30.90 13.32 9.69 31.89 14.37 2 0 5.20 -999 ? C3 MPD A 133 >TYR~A 18 12.61 27.53 13.14 11.90 25.02 12.18 12.25 26.27 12.66 3 0 4.97 -999 ? C5 MPD A 133 >ASN~A 19 14.63 29.91 18.61 16.48 29.20 17.74 15.56 29.56 18.18 2 0 11.90 -999 ? C5 MPD A 133 >LYS~A 20 10.81 30.94 20.26 13.80 34.95 21.96 12.30 32.94 21.11 2 0 15.49 -999 ? C5 MPD A 134 >VAL~A 21 7.66 29.89 18.39 6.40 31.03 17.04 7.03 30.46 17.71 3 0 7.87 -999 ? CM MPD A 133 >LEU.A 22 8.77 26.33 15.39 7.56 26.95 13.67 8.17 26.64 14.53 3 0 4.62 -999 ? C5 MPD A 134s >ILE.A 23 12.55 25.06 18.80 13.89 24.69 18.53 13.22 24.87 18.67 3 0 7.80 -999 ? C5 MPD A 134 >ALA.A 24 9.48 26.03 22.11 9.72 27.43 22.63 9.60 26.74 22.37 2 0 8.75 -999 ? C5 MPD A 134 >MET?A 25 5.96 25.19 20.86 6.31 20.99 21.33 6.14 23.09 21.10 2 0 4.85 -999 ? C3 MPD A 134 >ASP~A 26 6.09 29.32 22.89 5.50 30.71 24.32 5.80 30.01 23.61 2 0 -11.41 -999 ? C5 MPD A 134s >SER~A 27 1.74 30.14 21.02 0.11 29.64 22.68 0.92 29.89 21.85 2 0 11.23 -999 ? C5 MPD A 134 >SER~A 28 2.43 33.27 23.13 4.10 33.02 24.91 3.27 33.15 24.02 2 0 13.63 -999 ? C5 MPD A 134 >ALA~A 29 5.42 34.08 20.85 6.69 33.23 20.90 6.05 33.65 20.88 2 0 11.48 -999 ? C5 MPD A 134 >VAL~A 30 3.56 33.89 17.48 2.06 32.52 16.59 2.81 33.21 17.04 3 0 8.24 -999 ? CM MPD A 133 >ASP~A 31 1.32 38.06 18.39 -0.60 37.17 18.21 0.36 37.61 18.30 2 0 12.71 -999 ? CM MPD A 133 >ARG~A 32 7.64 39.06 21.15 8.22 36.27 22.23 7.93 37.66 21.69 2 0 14.64 -999 ? CM MPD A 133 >TYR.A 33 8.69 36.13 15.83 10.20 36.27 18.13 9.44 36.20 16.98 3 0 11.02 -999 ? C1 MPD A 133 >ILE^A 34 3.67 34.78 12.40 3.70 33.40 12.13 3.69 34.09 12.26 3 0 5.34 -999 ? C1 MPD A 133 >ALA^A 35 1.63 38.77 10.70 1.93 39.61 9.46 1.78 39.19 10.08 2 0 10.11 -999 ? C1 MPD A 133 >PRO^A 36 -2.15 39.85 12.62 -1.42 38.55 10.97 -1.78 39.20 11.80 3 0 11.73 -999 ? C1 MPD A 133 >GLY^A 37 -3.26 37.18 7.40 -2.55 37.00 7.66 -2.90 37.09 7.53 1 0 10.74 -999 ? OXT ACT A 132 >TYR^A 38 0.84 33.77 7.95 0.38 31.38 9.30 0.61 32.57 8.63 3 0 5.06 -999 ? C1 MPD A 133 >VAL^A 39 -0.16 33.54 3.19 -0.64 34.29 1.21 -0.40 33.92 2.20 3 0 6.82 -999 ? OXT ACT A 132 >GLN^A 40 0.32 27.72 5.17 2.31 27.82 5.89 1.31 27.77 5.53 2 0 -3.23 -999 ? O2 MPD A 133s >HIS.A 41 2.36 29.61 -0.77 1.96 31.42 -1.72 2.16 30.51 -1.24 3 0 8.53 -999 ? OXT ACT A 132 >SER.A 42 2.55 24.69 2.80 3.23 23.39 4.75 2.89 24.04 3.78 2 0 4.78 -999 ? C1 MPD A 136 >SER.A 43 0.72 21.44 2.21 2.38 19.63 2.44 1.55 20.53 2.33 2 0 5.20 -999 ? CM MPD A 135 >LEU.A 44 1.68 19.76 6.32 1.36 17.60 5.97 1.52 18.68 6.15 3 0 4.56 -999 ? C3 MPD A 136 >ALA.A 45 1.64 23.83 8.10 2.91 24.66 7.95 2.28 24.24 8.02 2 0 -3.36 -999 ? O4 MPD A 133s >GLU.A 46 -1.44 24.88 12.03 -3.16 23.72 11.81 -2.30 24.30 11.92 2 0 8.05 -999 ? CM MPD A 136 >PRO.A 47 -4.77 27.29 7.80 -2.64 27.97 8.04 -3.70 27.63 7.92 3 0 8.15 -999 ? O2 MPD A 133 >SER~A 48 -3.51 31.29 10.03 -5.52 30.48 11.15 -4.51 30.89 10.59 2 0 10.08 -999 ? CM MPD A 133 >VAL~A 49 -2.24 32.80 13.25 -1.55 34.79 13.93 -1.90 33.79 13.59 3 0 8.86 -999 ? CM MPD A 133 >GLU~A 50 -7.40 30.90 16.30 -7.03 31.23 18.34 -7.21 31.07 17.32 2 0 13.97 -999 ? CM MPD A 133 >ALA~A 51 -4.71 27.88 13.73 -4.97 27.48 12.27 -4.84 27.68 13.00 2 0 9.39 -999 ? CM MPD A 133 >LEU~A 52 0.00 29.05 13.80 2.18 28.76 13.74 1.09 28.91 13.77 3 0 4.47 -999 ? CM MPD A 133 >LYS~A 53 -1.54 29.00 18.05 -2.33 35.17 19.19 -1.93 32.09 18.62 2 0 12.84 -999 ? CM MPD A 133 >GLY~A 54 -3.95 26.14 18.41 -3.19 26.11 18.12 -3.57 26.12 18.26 1 0 10.87 -999 ? C5 MPD A 134 >PHE~A 55 0.13 22.79 15.18 2.18 21.04 14.67 1.16 21.92 14.92 3 0 -4.68 -999 ? O4 MPD A 134s >LEU~A 56 2.02 26.11 19.07 3.45 26.82 17.60 2.73 26.47 18.33 3 0 5.47 -999 ? C5 MPD A 134 >ASP~A 57 -2.08 25.37 22.48 -1.71 27.39 22.97 -1.89 26.38 22.73 2 0 11.38 -999 ? C5 MPD A 134 >ARG~A 58 -4.99 20.47 18.83 -4.57 21.99 16.18 -4.78 21.23 17.50 2 0 10.16 -999 ? CM MPD A 136 >VAL~A 59 1.45 19.67 20.60 3.15 19.98 19.22 2.30 19.82 19.91 3 0 5.28 -999 ? C3 MPD A 134 >ARG~A 60 4.04 24.58 25.49 2.24 25.67 27.72 3.14 25.12 26.61 2 0 -12.56 -999 ? C5 MPD A 134s >ALA~A 61 0.34 19.60 25.83 -1.16 19.84 25.82 -0.41 19.72 25.83 2 0 11.63 -999 ? CM MPD A 134 >GLU~A 62 -0.64 15.84 22.52 -1.30 15.50 20.56 -0.97 15.67 21.54 2 0 8.69 -999 ? CM MPD A 134 >SER.A 63 4.90 16.84 24.81 4.53 15.89 27.08 4.72 16.36 25.95 2 0 10.25 -999 ? CM MPD A 134 >PRO.A 64 5.68 16.31 20.60 5.87 15.10 22.43 5.77 15.70 21.52 3 0 4.86 -999 ? CM MPD A 134 >ASP.A 65 9.98 11.74 22.55 9.43 11.34 24.52 9.70 11.54 23.54 2 0 -6.61 -999 ? O ACT A 131s >ALA.A 66 10.58 15.30 19.10 9.32 15.97 18.57 9.95 15.64 18.84 2 0 3.75 -999 ? CM MPD A 134 >ARG^A 67 17.15 16.67 18.57 18.50 13.99 18.64 17.83 15.33 18.60 2 0 4.55 -999 ? OXT ACT A 131 >GLN^A 68 11.27 20.61 15.04 10.50 20.49 17.03 10.89 20.55 16.04 2 0 -3.44 -999 ? C1 MPD A 134s >THR^A 69 17.32 21.05 14.13 18.88 19.75 14.89 18.10 20.40 14.51 2 0 9.52 -999 ? CH3 ACT A 131 >ILE^A 70 18.02 25.35 11.94 17.44 26.66 11.73 17.73 26.01 11.84 3 0 9.73 -999 ? C5 MPD A 133 >HIS^A 71 21.05 20.17 9.64 21.21 18.47 10.84 21.13 19.32 10.24 3 0 13.03 -999 ? CH3 ACT A 131 >ARG^A 72 22.46 24.18 4.16 23.54 21.47 5.17 23.00 22.83 4.67 2 0 16.64 -999 ? C5 MPD A 133 >SER^A 73 19.84 29.18 6.76 20.13 30.33 8.91 19.99 29.75 7.83 2 0 12.64 -999 ? C5 MPD A 133 >PHE^A 74 21.14 30.13 2.86 22.86 27.97 2.99 22.00 29.05 2.92 3 0 10.98 -999 ? CA CA A 130 >VAL^A 75 18.76 35.40 3.41 18.98 37.25 4.64 18.87 36.32 4.03 3 0 6.60 -999 ? CA CA A 130 >ASP^A 76 18.20 36.39 -1.10 18.50 37.40 -2.91 18.35 36.90 -2.01 2 0 5.74 -999 ? CA CA A 130 >GLY.A 77 16.73 40.62 0.67 16.69 39.95 1.15 16.71 40.28 0.91 1 0 6.34 -999 ? CA CA A 130 >ASP.A 78 12.08 40.76 1.64 12.32 42.81 1.72 12.20 41.78 1.68 2 0 11.23 -999 ? CA CA A 130 >HIS^A 79 11.96 36.09 -0.38 10.40 36.87 -1.55 11.18 36.48 -0.97 3 0 11.18 -999 ? CH3 ACT A 132 >VAL^A 80 14.77 33.84 4.34 15.15 34.53 6.37 14.96 34.18 5.35 3 0 11.03 -999 ? CA CA A 130 >ILE^A 81 16.13 29.87 2.39 16.14 30.17 1.50 16.13 30.02 1.95 3 0 11.74 -999 ? C5 MPD A 133 >THR^A 82 15.89 27.47 6.38 14.51 28.17 7.94 15.20 27.82 7.16 2 0 6.83 -999 ? C5 MPD A 133 >HIS^A 83 18.33 22.21 4.61 18.78 20.39 3.69 18.56 21.30 4.15 3 0 12.69 -999 ? C5 MPD A 133 >THR^A 84 15.73 21.70 8.94 13.96 22.86 9.42 14.84 22.28 9.18 2 0 6.61 -999 ? C5 MPD A 133 >HIS^A 85 16.75 15.94 10.75 16.82 13.86 10.99 16.79 14.90 10.87 3 0 8.60 -999 ? CH3 ACT A 131 >VAL^A 86 12.41 17.26 12.03 10.55 18.40 11.85 11.48 17.83 11.94 3 0 5.13 -999 ? C1 MPD A 134 >GLU^A 87 14.89 13.68 14.14 16.62 13.74 15.38 15.76 13.71 14.76 2 0 -4.54 -999 ? CH3 ACT A 131s >ARG.A 88 7.24 13.37 12.10 7.57 11.35 9.85 7.40 12.36 10.98 2 0 4.79 -999 ? O4 MPD A 135 >TRP.A 89 9.40 7.72 15.83 6.75 9.15 13.34 8.07 8.44 14.58 3 0 7.99 -999 ? CH3 ACT A 131 >PRO.A 90 11.63 8.49 21.33 11.97 8.69 19.12 11.80 8.59 20.23 3 0 4.25 -999 ? OXT ACT A 131 >GLY.A 91 14.25 6.53 16.30 13.87 7.23 16.17 14.06 6.88 16.23 1 0 6.05 -999 ? OXT ACT A 131 >ASP.A 92 11.56 9.75 13.86 10.56 10.53 12.19 11.06 10.14 13.02 2 0 7.34 -999 ? CH3 ACT A 131 >ALA.A 93 14.66 9.05 10.49 14.62 8.26 9.19 14.64 8.66 9.84 2 0 10.45 -999 ? CH3 ACT A 131 >GLY.A 94 12.54 12.18 10.30 12.66 11.79 9.60 12.60 11.99 9.95 1 0 8.30 -999 ? CH3 ACT A 131 >LEU^A 95 10.47 15.64 7.94 8.49 14.71 7.98 9.48 15.18 7.96 3 0 -5.14 -999 ? O4 MPD A 136s >ALA^A 96 13.96 17.14 5.71 14.91 16.67 4.61 14.44 16.91 5.16 2 0 8.90 -999 ? O2 MPD A 135 >VAL^A 97 12.24 20.51 5.27 10.49 20.88 6.53 11.37 20.70 5.90 3 0 6.80 -999 ? O2 MPD A 136 >VAL^A 98 13.15 23.64 3.33 14.68 24.07 1.88 13.91 23.85 2.60 3 0 9.39 -999 ? C5 MPD A 133 >ASP^A 99 10.93 26.96 5.89 10.04 25.42 6.96 10.48 26.19 6.43 2 0 -3.38 -999 ? C5 MPD A 133s >ILE^A 100 10.83 29.99 0.96 11.29 30.08 -0.38 11.06 30.03 0.29 3 0 10.51 -999 ? C3 MPD A 133 >PHE^A 101 10.18 31.92 6.68 10.12 29.67 8.32 10.15 30.79 7.50 3 0 5.02 -999 ? C3 MPD A 133 >ARG^A 102 7.41 38.30 0.07 4.77 39.63 0.62 6.09 38.97 0.34 2 0 5.82 -999 ? CH3 ACT A 132 >VAL^A 103 9.39 39.28 5.55 10.91 39.17 7.17 10.15 39.23 6.36 3 0 11.01 -999 ? C1 MPD A 133 >GLU^A 104 5.87 43.93 3.72 4.21 43.71 2.31 5.04 43.82 3.01 2 0 7.78 -999 ? CH3 ACT A 132 >GLY.A 105 7.68 45.33 7.85 7.99 44.60 7.87 7.83 44.96 7.86 1 0 14.41 -999 ? CH3 ACT A 132 >GLY.A 106 9.72 43.12 10.20 9.01 42.92 9.89 9.36 43.02 10.05 1 0 14.06 -999 ? C1 MPD A 133 >MET?A 107 7.08 40.37 10.19 3.66 41.66 12.59 5.37 41.01 11.39 2 0 12.28 -999 ? C1 MPD A 133 >ILE.A 108 6.85 35.63 8.94 7.50 34.46 9.17 7.17 35.05 9.05 3 0 5.58 -999 ? C1 MPD A 133 >VAL.A 109 3.91 37.56 5.77 4.47 39.60 5.07 4.19 38.58 5.42 3 0 9.42 -999 ? C1 MPD A 133 >GLU.A 110 3.87 34.21 0.93 3.54 35.18 -0.91 3.70 34.69 0.01 2 0 5.61 -999 ? OXT ACT A 132 >HIS.A 111 6.05 29.21 5.36 6.73 27.24 5.65 6.39 28.22 5.51 3 0 -3.46 -999 ? O2 MPD A 133s >TRP.A 112 5.56 29.37 -1.88 6.75 33.01 -0.94 6.16 31.19 -1.41 3 0 9.66 -999 ? O ACT A 132 >ASP.A 113 7.66 24.30 3.56 5.71 23.53 3.91 6.68 23.92 3.74 2 0 5.51 -999 ? C1 MPD A 136 >VAL.A 114 8.86 21.36 0.75 10.12 21.78 -0.94 9.49 21.57 -0.10 3 0 8.51 -999 ? CM MPD A 135 >ILE.A 115 7.56 18.39 3.95 6.76 18.64 5.05 7.16 18.51 4.50 3 0 4.57 -999 ? CM MPD A 135 >GLN.A 116 11.96 13.74 0.68 13.52 13.69 -0.73 12.74 13.72 -0.03 2 0 -8.04 -999 ? O2 MPD A 135s >ASP.A 117 10.42 10.46 4.22 8.38 10.31 4.70 9.40 10.39 4.46 2 0 -3.96 -999 ? O2 MPD A 135s >VAL.A 118 14.67 11.18 5.15 16.14 11.87 6.58 15.41 11.52 5.86 3 0 9.35 -999 ? O2 MPD A 135 >PRO.A 119 15.99 9.16 1.52 15.23 8.60 3.52 15.61 8.88 2.52 3 0 10.19 -999 ? O2 MPD A 135 >ALA.A 120 15.16 4.86 5.57 13.89 4.00 5.77 14.52 4.43 5.67 2 0 12.28 -999 ? O2 MPD A 135 >ASN.A 121 16.30 1.68 2.24 14.88 0.73 3.57 15.59 1.20 2.90 2 0 15.31 -999 ? O2 MPD A 135 >PRO.A 122 20.44 5.75 3.24 19.00 5.00 1.72 19.72 5.38 2.48 3 0 15.50 -999 ? O2 MPD A 135 >VAL.A 123 21.29 4.84 -1.96 20.67 4.24 -3.97 20.98 4.54 -2.97 3 0 18.14 -999 ? O2 MPD A 135 >ASN.A 124 22.83 9.38 -1.34 24.22 10.95 -1.61 23.53 10.16 -1.48 2 0 18.49 -999 ? O2 MPD A 135 >PRO.A 125 27.71 7.66 -0.58 25.84 7.61 0.64 26.78 7.64 0.03 3 0 21.28 -999 ? O2 MPD A 135 >ASN.A 126 26.35 12.45 0.90 28.24 12.31 -0.03 27.29 12.38 0.44 2 0 21.91 -999 ? O2 MPD A 135 >SER.A 127 23.46 12.70 4.37 22.68 13.86 6.32 23.07 13.28 5.35 2 0 15.33 -999 ? CH3 ACT A 131 >MET?A 128 20.55 14.72 3.15 16.73 13.19 2.84 18.64 13.95 2.99 2 0 10.12 -999 ? O2 MPD A 135 >PHE.A 129 20.17 17.39 7.02 17.43 16.94 7.26 18.80 17.17 7.14 3 0 13.13 -999 ? O4 MPD A 136