REMARK SOURCE hebe.pdb HEADER CA-BINDING PROTEIN 30-MAY-08 3DB7 COMPND PUTATIVE CALCIUM-REGULATED PERIPLASMIC PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; SOURCE 3 ORGANISM_TAXID: 818; SOURCE 4 GENE: NP_809836.1, BT_0923; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 31 16 HET MSE A 53 8 HET CA A 1 1 HET CA A 2 1 HET CA A 3 1 HET EDO A 4 4 HET EDO A 5 8 SITE 1 AC1 6 GLU A 54 GLU A 63 GLU A 73 ASP A 142 SITE 1 AC2 6 GLU A 73 GLU A 82 ASP A 142 ASP A 144 SITE 1 AC3 3 GLU A 123 HOH A 336 HOH A 337 SITE 1 AC4 4 ILE A 26 GLN A 27 ALA A 51 LYS A 137 SITE 1 AC5 8 GLU A 116 ARG A 117 ASP A 121 GLU A 123 >GLY~A 0 18.07 48.87 -5.62 18.60 48.97 -4.99 18.33 48.92 -5.31 1 0 9.71 -999 ? CA CA A 1 >ALA~A 20 18.79 45.40 -4.44 18.30 44.11 -5.08 18.55 44.75 -4.76 2 0 10.09 -999 ? CA CA A 1 >ASP~A 21 23.06 46.15 -6.69 22.78 44.56 -8.02 22.92 45.36 -7.35 2 0 15.00 -999 ? CA CA A 1 >ASP~A 22 22.01 50.12 -3.21 22.10 50.69 -5.21 22.05 50.41 -4.21 2 0 12.69 -999 ? CA CA A 1 >ASP~A 23 21.13 45.40 0.28 19.04 45.27 -0.15 20.08 45.34 0.07 2 0 7.77 -999 ? CA CA A 1 >PRO^A 25 25.58 43.57 4.66 24.37 45.32 5.35 24.97 44.45 5.01 3 0 6.49 -999 ? O2 EDO A 4 >ILE^A 26 24.12 48.31 9.29 23.16 49.34 8.75 23.64 48.82 9.02 3 0 -6.44 -999 ? O2 EDO A 4s >GLN~A 27 27.27 45.88 13.58 27.05 43.73 13.56 27.16 44.80 13.57 2 0 -3.75 -999 ? O1 EDO A 4s >VAL~A 28 21.67 47.38 14.85 20.11 46.31 15.92 20.89 46.84 15.39 3 0 5.38 -999 ? C2 EDO A 4 >THR~A 29 23.75 50.02 16.60 25.37 49.03 17.74 24.56 49.53 17.17 2 0 8.83 -999 ? C2 EDO A 4 >GLN~A 30 26.33 50.85 12.30 27.32 49.88 10.70 26.82 50.37 11.50 2 0 8.41 -999 ? O2 EDO A 4 >MET?A 31 20.50 52.37 12.91 18.12 49.07 12.26 19.31 50.72 12.58 2 0 7.67 -999 ? C2 EDO A 4 >PRO~A 32 17.78 55.61 11.90 18.95 54.92 13.66 18.36 55.27 12.78 3 0 13.19 -999 ? C2 EDO A 4 >GLN~A 33 20.14 56.80 19.14 21.29 55.06 19.74 20.71 55.93 19.44 2 0 14.45 -999 ? C2 EDO A 4 >LEU~A 34 13.62 56.78 16.53 12.68 58.57 17.19 13.15 57.68 16.86 3 0 17.33 -999 ? CA CA A 2 >ALA~A 35 14.58 52.51 15.53 15.22 52.29 14.13 14.90 52.40 14.83 2 0 12.11 -999 ? C2 EDO A 4 >GLN~A 36 19.23 51.26 17.48 21.15 51.80 18.17 20.19 51.53 17.82 2 0 10.89 -999 ? C2 EDO A 4 >GLN~A 37 15.16 54.18 21.85 14.99 56.29 21.60 15.07 55.24 21.72 2 0 18.07 -999 ? C2 EDO A 4 >PHE~A 38 9.69 50.50 16.92 7.25 49.64 15.94 8.47 50.07 16.43 3 0 13.52 -999 ? CA CA A 2 >ILE~A 39 14.40 46.90 17.79 15.25 46.40 16.84 14.82 46.65 17.32 3 0 9.93 -999 ? C2 EDO A 4 >LYS~A 40 13.75 47.03 22.25 19.87 48.25 23.42 16.81 47.64 22.84 2 0 12.70 -999 ? C2 EDO A 4 >GLN~A 41 8.25 49.83 23.27 8.30 49.81 25.39 8.28 49.82 24.33 2 0 20.54 -999 ? C2 EDO A 4 >HIS~A 42 6.90 47.81 20.06 5.95 49.59 20.61 6.43 48.70 20.33 3 0 17.43 -999 ? CA CA A 2 >PHE~A 43 9.87 43.46 17.53 7.74 43.83 15.82 8.81 43.64 16.67 3 0 14.35 -999 ? C2 EDO A 4 >SER~A 44 12.42 42.36 23.13 10.73 42.38 24.93 11.58 42.37 24.03 2 0 16.95 -999 ? C1 EDO A 4 >SER~A 46 12.81 38.31 19.22 10.66 38.84 18.13 11.74 38.58 18.67 2 0 13.42 -999 ? C1 EDO A 4 >VAL^A 48 17.83 39.97 15.05 18.26 42.10 14.85 18.05 41.03 14.95 3 0 5.14 -999 ? C1 EDO A 4 >ALA^A 49 18.90 37.88 12.03 17.86 37.01 11.21 18.38 37.45 11.62 2 0 6.91 -999 ? C1 EDO A 4 >LEU^A 50 19.75 40.29 8.26 20.85 41.17 6.53 20.30 40.73 7.40 3 0 4.81 -999 ? O2 EDO A 4 >ALA^A 51 19.82 44.55 9.73 20.22 45.36 10.98 20.02 44.95 10.35 2 0 -3.68 -999 ? C2 EDO A 4s >LYS^A 52 20.45 46.55 6.57 16.96 44.14 1.82 18.70 45.35 4.20 2 0 6.19 -999 ? CA CA A 1 >MET?A 53 20.31 49.97 5.03 22.22 53.82 4.74 21.26 51.90 4.88 2 0 12.24 -999 ? CA CA A 1 >GLU^A 54 16.04 49.07 0.71 14.05 48.45 1.03 15.04 48.76 0.87 2 0 -2.33 -999 ? CA CA A 1s >SER^A 55 18.51 52.69 -0.64 20.91 52.90 -0.74 19.71 52.79 -0.69 2 0 10.62 -999 ? CA CA A 1 >ASP^A 56 16.96 53.59 -4.91 17.30 53.16 -6.98 17.13 53.38 -5.94 2 0 11.63 -999 ? CA CA A 1 >PHE~A 57 19.68 57.18 -8.03 21.52 55.89 -9.68 20.60 56.53 -8.86 3 0 16.30 -999 ? CA CA A 1 >LEU~A 58 14.83 59.52 -4.90 15.20 61.19 -6.27 15.02 60.36 -5.58 3 0 14.91 -999 ? CA CA A 1 >TYR^A 59 14.26 54.86 -0.95 14.36 52.07 -1.40 14.31 53.46 -1.18 3 0 6.84 -999 ? CA CA A 1 >SER^A 61 15.44 53.14 4.76 14.46 51.47 3.39 14.95 52.30 4.08 2 0 4.69 -999 ? CA CA A 1 >TYR^A 62 17.85 52.24 8.62 19.65 54.33 8.40 18.75 53.29 8.51 3 0 10.97 -999 ? CA CA A 1 >GLU^A 63 13.98 46.79 5.19 13.34 45.49 3.65 13.66 46.14 4.42 2 0 -3.23 -999 ? CA CA A 1s >VAL^A 64 15.49 44.50 10.35 15.98 45.06 12.41 15.73 44.78 11.38 3 0 7.07 -999 ? C2 EDO A 4 >ILE^A 65 14.99 40.07 8.64 15.01 40.37 7.91 15.00 40.22 8.27 3 0 8.71 -999 ? O2 EDO A 4 >PHE^A 66 12.90 40.30 14.43 12.69 42.95 15.34 12.80 41.62 14.88 3 0 10.05 -999 ? C2 EDO A 4 >THR~A 67 15.13 35.01 13.25 16.28 34.76 15.05 15.70 34.89 14.15 2 0 9.57 -999 ? C1 EDO A 4 >ASN~A 68 10.36 34.30 14.14 9.85 36.31 14.53 10.10 35.31 14.34 2 0 14.03 -999 ? C1 EDO A 4 >GLY~A 69 11.12 35.85 9.65 10.95 36.27 10.31 11.03 36.06 9.98 1 0 13.41 -999 ? C1 EDO A 4 >ASN~A 70 8.68 39.15 12.27 7.04 37.88 12.69 7.86 38.52 12.48 2 0 14.33 -999 ? CA CA A 2 >LYS^A 71 10.52 42.35 9.66 10.17 44.80 4.28 10.35 43.57 6.97 2 0 4.19 -999 ? CA CA A 2 >VAL^A 72 10.35 46.00 10.45 9.87 46.86 12.43 10.11 46.43 11.44 3 0 8.80 -999 ? CA CA A 2 >GLU^A 73 11.65 49.66 5.69 11.54 49.09 3.65 11.60 49.38 4.67 2 0 2.25 -999 ? CA CA A 1s >PHE^A 74 12.78 51.43 11.46 12.48 49.66 13.57 12.63 50.55 12.51 3 0 10.62 -999 ? CA CA A 2 >ASP~A 75 11.41 56.78 7.32 11.15 57.94 9.03 11.28 57.36 8.17 2 0 11.63 -999 ? CA CA A 2 >GLY~A 78 13.99 55.71 12.47 13.40 56.16 12.18 13.70 55.94 12.32 1 0 13.20 -999 ? CA CA A 2 >ASN~A 79 9.44 57.26 11.85 9.96 58.98 12.89 9.70 58.12 12.37 2 0 14.24 -999 ? C2 AEDO A 5 >TRP^A 80 6.41 52.73 14.25 3.26 51.67 12.17 4.83 52.20 13.21 3 0 10.08 -999 ? O1 BEDO A 5 >GLU^A 81 7.92 54.48 7.01 8.91 55.36 5.38 8.41 54.92 6.19 2 0 7.39 -999 ? CA CA A 2 >GLU^A 82 6.33 46.73 6.33 7.41 45.79 4.73 6.87 46.26 5.53 2 0 -3.26 -999 ? CA CA A 2s >VAL^A 83 5.82 46.09 10.63 5.65 46.50 12.76 5.73 46.29 11.69 3 0 9.31 -999 ? CA CA A 2 >ASP^A 84 6.08 42.43 7.60 5.29 40.77 6.61 5.68 41.60 7.10 2 0 8.96 -999 ? CA CA A 2 >CYH~A 85 4.71 40.04 11.54 5.47 41.61 13.73 5.09 40.83 12.63 2 0 13.00 -999 ? CA CA A 2 >LYS~A 86 3.16 37.49 9.24 6.65 38.41 5.30 4.91 37.95 7.27 2 0 10.37 -999 ? CA CA A 2 >HIS~A 87 6.91 34.29 9.74 7.65 34.30 7.78 7.28 34.29 8.76 3 0 15.25 -999 ? CA CA A 2 >THR~A 88 3.26 35.75 14.49 5.07 36.18 15.54 4.16 35.97 15.01 2 0 17.79 -999 ? CA CA A 2 >SER~A 89 1.23 38.96 14.70 -0.02 38.55 16.73 0.61 38.76 15.72 2 0 18.85 -999 ? O1 BEDO A 5 >VAL~A 90 1.82 42.65 15.12 1.61 44.33 13.76 1.71 43.49 14.44 3 0 13.79 -999 ? O1 BEDO A 5 >PRO~A 91 4.69 43.45 18.35 2.45 43.58 18.05 3.57 43.51 18.20 3 0 16.65 -999 ? CA CA A 2 >VAL~A 92 -0.94 45.51 19.67 -2.89 44.79 20.47 -1.92 45.15 20.07 3 0 17.71 -999 ? O1 BEDO A 5 >ALA~A 93 0.77 48.51 21.26 1.97 48.48 22.20 1.37 48.49 21.73 2 0 18.56 -999 ? O1 BEDO A 5 >ILE~A 94 2.73 48.62 16.78 3.92 48.18 16.08 3.32 48.40 16.43 3 0 13.29 -999 ? O1 BEDO A 5 >ILE~A 95 -2.52 48.31 16.29 -3.07 47.17 15.71 -2.80 47.74 16.00 3 0 13.18 -999 ? O1 BEDO A 5 >PRO~A 96 -2.68 53.52 14.56 -3.20 52.31 16.43 -2.94 52.91 15.49 3 0 11.81 -999 ? O1 BEDO A 5 >ALA~A 97 -6.49 52.32 19.10 -6.79 53.16 20.38 -6.64 52.74 19.74 2 0 17.74 -999 ? O1 BEDO A 5 >ALA~A 98 -9.17 53.25 16.59 -9.38 54.57 15.83 -9.27 53.91 16.21 2 0 15.33 -999 ? O1 BEDO A 5 >ILE~A 99 -6.46 50.78 13.37 -5.64 50.92 12.14 -6.05 50.85 12.75 3 0 10.87 -999 ? O1 BEDO A 5 >GLN~A 100 -6.77 46.97 19.02 -6.09 45.05 18.37 -6.43 46.01 18.70 2 0 17.34 -999 ? O1 BEDO A 5 >LYS~A 101 -11.11 48.62 17.76 -15.85 51.72 20.59 -13.48 50.17 19.17 2 0 23.11 -999 ? O1 BEDO A 5 >TYR~A 102 -12.64 49.09 11.71 -14.30 48.61 9.59 -13.47 48.85 10.65 3 0 15.75 -999 ? O1 BEDO A 5 >VAL~A 103 -10.41 45.14 13.64 -8.41 44.61 12.93 -9.41 44.88 13.29 3 0 15.45 -999 ? O1 BEDO A 5 >THR~A 104 -11.48 43.50 16.87 -10.26 44.27 18.46 -10.87 43.89 17.67 2 0 19.67 -999 ? O1 BEDO A 5 >THR~A 105 -15.11 44.53 16.31 -16.24 46.35 16.58 -15.68 45.44 16.45 2 0 21.67 -999 ? O1 BEDO A 5 >ASN~A 106 -15.37 44.58 11.61 -16.55 46.26 12.11 -15.96 45.42 11.86 2 0 19.75 -999 ? O1 BEDO A 5 >TYR~A 107 -12.29 41.72 10.14 -13.21 43.07 7.88 -12.75 42.40 9.01 3 0 17.32 -999 ? O1 BEDO A 5 >PRO~A 108 -15.14 38.62 15.44 -13.09 39.41 15.17 -14.11 39.02 15.31 3 0 22.78 -999 ? O1 BEDO A 5 >ASP~A 109 -11.94 34.86 14.03 -13.60 34.29 15.18 -12.77 34.58 14.61 2 0 25.53 -999 ? O1 BEDO A 5 >ALA~A 110 -8.34 37.74 12.82 -8.69 38.63 11.64 -8.51 38.19 12.23 2 0 18.26 -999 ? O1 BEDO A 5 >VAL^A 112 -3.14 41.81 12.35 -3.33 43.97 12.62 -3.24 42.89 12.48 3 0 13.29 -999 ? O1 BEDO A 5 >LEU^A 113 -0.45 39.24 9.28 -0.90 37.21 9.85 -0.68 38.22 9.57 3 0 15.11 -999 ? CA CA A 2 >LYS^A 114 1.13 43.53 8.87 3.78 43.84 3.15 2.45 43.69 6.01 2 0 6.48 -999 ? CA CA A 2 >ILE^A 115 0.34 47.78 10.80 0.30 48.69 11.94 0.32 48.24 11.37 3 0 8.42 -999 ? O1 BEDO A 5 >GLU^A 116 2.82 48.35 5.48 2.62 47.69 3.46 2.72 48.02 4.47 2 0 -4.14 -999 ? O2 AEDO A 5s >ARG^A 117 3.05 55.12 10.73 4.88 56.08 13.01 3.96 55.60 11.87 2 0 -10.50 -999 ? O1 BEDO A 5s >ASP~A 118 3.15 56.50 3.76 1.39 56.72 2.68 2.27 56.61 3.22 2 0 3.75 -999 ? O1 AEDO A 5 >LYS~A 119 2.17 60.45 5.13 6.93 60.90 6.91 4.55 60.67 6.02 2 0 10.46 -999 ? C1 AEDO A 5 >ASP^A 121 -3.52 55.82 4.04 -2.30 54.91 2.59 -2.91 55.36 3.32 2 0 -2.83 -999 ? O1 AEDO A 5s >TYR^A 122 -2.50 53.97 9.67 -1.66 55.80 11.57 -2.08 54.88 10.62 3 0 7.27 -999 ? O1 BEDO A 5 >GLU^A 123 -2.68 48.38 3.72 -1.81 48.02 1.84 -2.25 48.20 2.78 2 0 4.82 -999 ? CA CA A 3s >VAL^A 124 -3.51 46.73 7.73 -4.42 47.12 9.64 -3.96 46.93 8.68 3 0 8.46 -999 ? O1 BEDO A 5 >LYS^A 125 -3.32 43.09 6.53 -3.78 40.15 1.71 -3.55 41.62 4.12 2 0 12.55 -999 ? O2 AEDO A 5 >LEU^A 126 -6.79 40.71 8.71 -7.69 42.45 9.67 -7.24 41.58 9.19 3 0 14.31 -999 ? O1 BEDO A 5 >SER~A 127 -4.77 36.81 8.93 -5.82 36.31 11.05 -5.30 36.56 9.99 2 0 18.74 -999 ? O1 BEDO A 5 >ASN~A 128 -9.41 36.48 7.49 -9.99 38.51 7.27 -9.70 37.49 7.38 2 0 17.77 -999 ? O1 BEDO A 5 >THR~A 130 -8.48 41.11 4.22 -10.42 41.55 5.00 -9.45 41.33 4.61 2 0 15.48 -999 ? O1 BEDO A 5 >GLU^A 131 -4.86 43.40 2.21 -3.51 43.77 0.57 -4.18 43.59 1.39 2 0 9.11 -999 ? CA CA A 3 >LEU^A 132 -8.42 47.51 6.76 -9.97 46.25 7.56 -9.19 46.88 7.16 3 0 11.55 -999 ? O1 BEDO A 5 >LYS^A 133 -6.82 51.15 4.70 -4.56 52.83 -0.58 -5.69 51.99 2.06 2 0 -4.76 -999 ? CA CA A 3s >PHE^A 134 -7.98 52.57 8.91 -9.23 50.24 9.77 -8.60 51.40 9.34 3 0 10.44 -999 ? O1 BEDO A 5 >ASP^A 135 -7.57 58.93 6.10 -9.07 59.55 7.47 -8.32 59.24 6.79 2 0 12.14 -999 ? O1 AEDO A 5 >LEU~A 136 -3.35 60.42 8.98 -1.40 59.71 8.24 -2.37 60.06 8.61 3 0 9.11 -999 ? O1 BEDO A 5 >LYS~A 137 -7.65 60.33 11.17 -7.50 65.83 10.57 -7.57 63.08 10.87 2 0 -16.69 -999 ? O1 BEDO A 5s >PHE~A 138 -7.16 56.65 13.44 -4.86 57.60 14.66 -6.01 57.13 14.05 3 0 12.61 -999 ? O1 BEDO A 5 >ASN~A 139 -11.91 58.05 8.19 -12.31 59.65 9.52 -12.11 58.85 8.85 2 0 15.48 -999 ? O1 BEDO A 5 >LEU^A 140 -12.97 52.70 6.98 -12.94 50.58 6.38 -12.96 51.64 6.68 3 0 13.61 -999 ? O1 BEDO A 5 >ILE^A 141 -9.96 55.42 2.85 -8.88 56.33 3.18 -9.42 55.88 3.01 3 0 9.79 -999 ? O1 AEDO A 5 >ASP^A 142 -9.48 50.74 0.87 -9.60 49.58 -0.89 -9.54 50.16 -0.01 2 0 10.07 -999 ? CA CA A 3s >ILE^A 143 -12.90 46.70 3.01 -13.65 46.13 4.21 -13.28 46.41 3.61 3 0 -14.92 -999 ? CA CA A 3s >ASP^A 144 -8.82 44.79 -0.58 -8.77 46.63 -1.62 -8.79 45.71 -1.10 2 0 10.59 -999 ? CA CA A 3s >ASN~A 145 -12.50 40.49 0.72 -13.49 41.75 2.09 -12.99 41.12 1.40 2 0 17.19 -999 ? CA CA A 3