REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 18-DEC-08 3FLJ COMPND UNCHARACTERIZED PROTEIN CONSERVED IN BACTERIA WITH COMPND 3 CYSTATIN-LIKE FOLD; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SILICIBACTER POMEROYI DSS-3; SOURCE 3 ORGANISM_TAXID: 246200; SOURCE 4 GENE: SPO3393, YP_168589.1; 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 1 8 HET MSE A 8 8 HET MSE A 31 13 HET MSE A 65 8 HET MSE A 105 8 HET MSE A 118 8 HET MSE A 123 13 HET UNL A 137 4 SITE 1 AC1 3 VAL A 12 PHE A 59 ASP A 88 >LEU.A -4 68.97 50.63 10.62 69.82 52.26 11.79 69.40 51.44 11.20 3 0 28.29 -999 ? O1 UNL A 137 >TYR.A -3 71.33 47.33 7.66 73.73 48.74 7.11 72.53 48.03 7.39 3 0 26.32 -999 ? O1 UNL A 137 >PHE.A -2 67.43 43.78 10.75 69.67 42.11 10.44 68.55 42.95 10.59 3 0 19.90 -999 ? O1 UNL A 137 >GLY.A 0 61.20 45.23 6.66 61.54 45.03 7.31 61.37 45.13 6.99 1 0 21.63 -999 ? O1 UNL A 137 >MET?A 1 61.54 42.33 9.17 62.82 39.28 9.94 62.18 40.80 9.56 2 0 15.26 -999 ? O1 UNL A 137 >HIS~A 2 55.98 40.44 11.32 54.35 40.49 12.64 55.17 40.46 11.98 3 0 17.74 -999 ? O4 UNL A 137 >PRO~A 3 57.97 42.74 15.19 58.87 40.98 14.19 58.42 41.86 14.69 3 0 18.57 -999 ? O1 UNL A 137 >THR~A 4 57.53 37.25 14.93 55.48 36.54 15.02 56.51 36.89 14.98 2 0 14.63 -999 ? O4 UNL A 137 >ILE~A 5 59.75 36.72 10.58 59.31 35.61 9.77 59.53 36.16 10.18 3 0 12.43 -999 ? O1 UNL A 137 >ALA~A 6 62.89 37.50 13.92 63.13 38.96 14.36 63.01 38.23 14.14 2 0 15.29 -999 ? O1 UNL A 137 >ARG~A 7 59.50 37.50 19.89 58.06 40.27 19.45 58.78 38.88 19.67 2 0 18.75 -999 ? O1 UNL A 137 >MET?A 8 61.00 32.45 15.27 58.89 31.62 11.76 59.95 32.03 13.52 2 0 8.24 -999 ? O4 UNL A 137 >GLN~A 9 64.88 33.56 11.86 65.90 35.24 11.05 65.39 34.40 11.46 2 0 11.75 -999 ? O1 UNL A 137 >GLU~A 10 65.28 34.33 18.64 65.86 36.28 19.39 65.57 35.30 19.02 2 0 15.14 -999 ? O3 UNL A 137 >VAL~A 11 63.50 29.70 18.87 61.79 30.41 20.11 62.65 30.05 19.49 3 0 9.75 -999 ? O3 UNL A 137 >VAL~A 12 62.54 27.12 16.11 61.15 27.15 14.36 61.85 27.14 15.23 3 0 -4.78 -999 ? O3 UNL A 137s >ALA~A 13 66.25 26.12 15.68 67.41 27.14 15.54 66.83 26.63 15.61 2 0 7.04 -999 ? O3 UNL A 137 >LYS.A 14 66.59 25.20 19.42 68.06 30.45 22.70 67.33 27.83 21.06 2 0 13.70 -999 ? O3 UNL A 137 >GLY.A 15 63.25 23.25 19.40 63.53 23.77 19.97 63.39 23.51 19.68 1 0 6.93 -999 ? O3 UNL A 137 >ASP~A 16 62.92 26.02 23.45 62.43 26.25 25.56 62.67 26.14 24.51 2 0 13.38 -999 ? O3 UNL A 137 >GLU~A 17 56.49 22.43 23.40 55.91 20.48 23.93 56.20 21.45 23.67 2 0 13.16 -999 ? O2 UNL A 137 >SER~A 18 57.58 26.61 25.51 59.58 26.78 26.94 58.58 26.70 26.22 2 0 15.10 -999 ? O3 UNL A 137 >LEU~A 19 60.71 29.65 23.27 61.98 30.52 24.86 61.35 30.08 24.06 3 0 13.46 -999 ? O3 UNL A 137 >ILE~A 20 57.68 26.74 19.51 58.13 25.78 18.58 57.90 26.26 19.05 3 0 8.21 -999 ? O2 UNL A 137 >HIS~A 21 53.45 26.56 23.65 53.22 24.60 24.34 53.33 25.58 23.99 3 0 14.32 -999 ? O2 UNL A 137 >ALA~A 22 53.91 32.08 22.11 54.86 32.89 23.02 54.38 32.49 22.56 2 0 15.85 -999 ? O2 UNL A 137 >LEU.A 23 55.79 32.34 17.66 57.62 33.47 18.15 56.70 32.90 17.90 3 0 12.10 -999 ? O2 UNL A 137 >LEU^A 24 51.60 28.87 17.57 53.15 27.43 16.98 52.37 28.15 17.27 3 0 11.13 -999 ? O2 UNL A 137 >ALA^A 25 47.91 31.31 16.58 47.25 31.56 15.22 47.58 31.43 15.90 2 0 16.28 -999 ? O2 UNL A 137 >GLU^A 26 43.04 30.60 18.44 41.45 31.73 19.29 42.24 31.16 18.86 2 0 22.40 -999 ? O2 UNL A 137 >ASP^A 27 42.76 27.88 15.19 42.65 29.83 14.27 42.70 28.85 14.73 2 0 19.49 -999 ? O2 UNL A 137 >VAL^A 28 47.59 27.32 13.92 49.69 26.92 14.60 48.64 27.12 14.26 3 0 13.01 -999 ? O2 UNL A 137 >ARG^A 29 44.67 25.50 8.88 44.13 28.61 9.17 44.40 27.06 9.02 2 0 17.50 -999 ? O4 UNL A 137 >PHE^A 30 53.27 21.88 11.64 55.81 20.81 10.96 54.54 21.35 11.30 3 0 6.58 -999 ? O2 UNL A 137 >MET?A 31 51.72 20.90 7.47 49.08 23.26 6.92 50.40 22.08 7.19 2 0 12.33 -999 ? O4 UNL A 137 >PRO^A 32 53.47 16.87 8.35 54.16 18.90 7.70 53.82 17.89 8.03 3 0 9.49 -999 ? O4 UNL A 137 >PRO^A 33 58.97 17.75 6.22 56.89 17.87 5.41 57.93 17.81 5.81 3 0 8.07 -999 ? O4 UNL A 137 >THR^A 34 56.45 13.94 5.46 56.99 13.82 7.54 56.72 13.88 6.50 2 0 11.04 -999 ? O4 UNL A 137 >TYR^A 35 52.55 11.55 7.14 53.73 9.26 8.35 53.14 10.41 7.75 3 0 15.50 -999 ? O2 UNL A 137 >TYR^A 36 48.91 16.14 1.17 47.92 18.35 -0.31 48.41 17.25 0.43 3 0 17.25 -999 ? O4 UNL A 137 >LYS^A 37 48.14 16.05 6.64 44.87 11.73 5.89 46.51 13.89 6.27 2 0 20.52 -999 ? O4 UNL A 137 >THR^A 38 47.58 18.99 9.02 46.56 20.75 8.16 47.07 19.87 8.59 2 0 14.81 -999 ? O4 UNL A 137 >TRP^A 39 51.13 17.52 12.49 50.16 14.92 15.30 50.65 16.22 13.89 3 0 12.46 -999 ? O2 UNL A 137 >THR^A 40 45.81 22.00 14.21 44.03 22.58 13.10 44.92 22.29 13.65 2 0 16.84 -999 ? O2 UNL A 137 >GLY^A 41 46.18 23.85 17.56 46.87 23.80 17.10 46.53 23.83 17.33 1 0 15.67 -999 ? O2 UNL A 137 >ARG^A 42 49.47 28.57 22.10 49.59 31.70 21.69 49.53 30.13 21.89 2 0 17.11 -999 ? O2 UNL A 137 >ASP^A 43 48.50 22.41 23.06 48.14 23.86 24.58 48.32 23.13 23.82 2 0 17.86 -999 ? O2 UNL A 137 >PRO^A 44 47.57 20.25 18.94 49.58 20.47 19.94 48.58 20.36 19.44 3 0 14.59 -999 ? O2 UNL A 137 >VAL^A 45 51.80 22.04 16.92 51.24 23.32 15.22 51.52 22.68 16.07 3 0 10.16 -999 ? O2 UNL A 137 >ALA^A 46 54.36 23.31 19.50 54.05 24.16 20.75 54.21 23.74 20.12 2 0 11.09 -999 ? O2 UNL A 137 >ALA^A 47 54.92 19.65 20.60 53.85 18.74 21.21 54.38 19.20 20.91 2 0 12.36 -999 ? O2 UNL A 137 >VAL^A 48 55.40 18.49 16.99 54.06 17.80 15.36 54.73 18.14 16.17 3 0 8.92 -999 ? O2 UNL A 137 >LEU^A 49 57.49 22.87 16.19 56.69 23.95 14.46 57.09 23.41 15.32 3 0 4.99 -999 ? O2 UNL A 137 >GLY^A 50 59.76 20.54 19.49 59.61 20.09 18.79 59.68 20.31 19.14 1 0 7.91 -999 ? O3 UNL A 137 >HIS^A 51 58.68 15.32 19.30 58.19 14.44 21.14 58.43 14.88 20.22 3 0 11.89 -999 ? O2 UNL A 137 >VAL^A 52 61.31 18.18 14.67 60.29 18.87 12.82 60.80 18.52 13.75 3 0 4.95 -999 ? O2 UNL A 137 >GLY^A 53 63.93 20.47 16.31 63.82 19.66 16.40 63.88 20.06 16.36 1 0 4.94 -999 ? O3 UNL A 137 >GLN^A 54 63.92 17.41 20.58 65.14 17.10 22.30 64.53 17.26 21.44 2 0 11.86 -999 ? O3 UNL A 137 >VAL^A 55 65.55 15.26 15.21 64.16 13.99 14.03 64.85 14.62 14.62 3 0 9.20 -999 ? O3 UNL A 137 >PHE^A 56 65.84 19.14 11.66 63.81 19.12 9.67 64.82 19.13 10.66 3 0 5.12 -999 ? O3 UNL A 137 >SER^A 57 71.19 18.64 13.86 72.19 16.63 12.94 71.69 17.63 13.40 2 0 11.83 -999 ? O3 UNL A 137 >GLU^A 58 75.43 19.68 12.13 76.90 18.87 10.76 76.17 19.28 11.44 2 0 15.25 -999 ? O3 UNL A 137 >PHE^A 59 67.88 24.03 12.07 65.67 25.28 10.82 66.77 24.65 11.44 3 0 -4.57 -999 ? O1 UNL A 137s >ARG^A 60 73.11 25.83 8.85 74.82 23.90 7.12 73.96 24.87 7.99 2 0 13.15 -999 ? O1 UNL A 137 >TYR^A 61 66.33 29.84 9.49 64.00 28.70 10.64 65.17 29.27 10.07 3 0 6.03 -999 ? O1 UNL A 137 >ARG^A 62 71.60 27.37 3.37 71.06 25.67 0.83 71.33 26.52 2.10 2 0 13.54 -999 ? O1 UNL A 137 >ARG^A 63 68.81 33.26 -0.04 67.75 31.89 -2.64 68.28 32.58 -1.34 2 0 16.65 -999 ? O1 UNL A 137 >ILE^A 64 64.86 35.68 6.52 64.42 34.78 7.51 64.64 35.23 7.02 3 0 12.08 -999 ? O1 UNL A 137 >MET?A 65 62.49 36.00 2.24 64.56 33.77 -0.77 63.52 34.88 0.73 2 0 15.42 -999 ? O1 UNL A 137 >GLY^A 66 59.15 37.82 2.25 59.74 38.34 2.41 59.44 38.08 2.33 1 0 16.37 -999 ? O4 UNL A 137 >GLU^A 67 56.95 43.28 2.70 57.27 44.69 1.10 57.11 43.99 1.90 2 0 23.22 -999 ? O4 UNL A 137 >GLY^A 68 54.27 41.65 5.77 54.71 40.97 5.80 54.49 41.31 5.79 1 0 19.65 -999 ? O4 UNL A 137 >LYS^A 69 52.35 38.42 6.46 49.26 42.12 8.55 50.81 40.27 7.50 2 0 21.83 -999 ? O4 UNL A 137 >ASP^A 70 53.50 36.41 2.38 51.39 36.55 2.22 52.45 36.48 2.30 2 0 17.94 -999 ? O4 UNL A 137 >TRP^A 71 56.54 36.78 6.90 59.61 39.16 6.30 58.07 37.97 6.60 3 0 15.01 -999 ? O4 UNL A 137 >ALA^A 72 59.71 31.74 3.28 59.82 31.61 1.77 59.76 31.67 2.53 2 0 11.75 -999 ? O4 UNL A 137 >LEU^A 73 62.37 30.83 7.20 61.21 32.14 8.52 61.79 31.49 7.86 3 0 8.06 -999 ? O1 UNL A 137 >GLU^A 74 66.80 28.15 1.96 67.84 29.15 0.43 67.32 28.65 1.19 2 0 12.98 -999 ? O1 UNL A 137 >PHE^A 75 65.46 24.83 7.27 63.49 22.80 7.05 64.48 23.81 7.16 3 0 4.44 -999 ? O1 UNL A 137 >GLN^A 76 71.98 22.70 4.80 73.76 23.08 3.68 72.87 22.89 4.24 2 0 13.66 -999 ? O1 UNL A 137 >CYH^A 77 70.37 20.78 8.52 67.68 20.10 8.64 69.02 20.44 8.58 2 0 7.12 -999 ? O1 UNL A 137 >LYS^A 78 71.07 17.06 8.91 76.66 15.15 7.86 73.86 16.10 8.39 2 0 17.05 -999 ? O3 UNL A 137 >VAL^A 79 68.92 14.06 9.92 66.81 13.74 9.47 67.87 13.90 9.70 3 0 11.19 -999 ? O3 UNL A 137 >GLY^A 80 71.65 11.82 11.38 71.70 12.52 10.85 71.68 12.17 11.11 1 0 14.74 -999 ? O3 UNL A 137 >GLU^A 81 75.94 9.87 9.76 77.22 11.28 10.77 76.58 10.58 10.27 2 0 19.12 -999 ? O3 UNL A 137 >LEU^A 82 70.68 11.99 5.61 70.39 9.99 4.82 70.53 10.99 5.22 3 0 16.42 -999 ? O3 UNL A 137 >ASP^A 83 72.92 16.89 3.54 74.92 16.76 4.13 73.92 16.83 3.84 2 0 16.14 -999 ? O1 UNL A 137 >ALA^A 84 68.71 18.29 4.15 67.63 17.92 5.18 68.17 18.11 4.67 2 0 10.02 -999 ? O1 UNL A 137 >VAL^A 85 67.56 21.67 2.77 68.68 22.90 1.33 68.12 22.29 2.05 3 0 10.84 -999 ? O1 UNL A 137 >GLY^A 86 64.05 23.02 3.44 64.57 23.64 3.45 64.31 23.33 3.45 1 0 7.70 -999 ? O4 UNL A 137 >VAL^A 87 61.70 26.01 3.61 61.42 27.38 1.90 61.56 26.70 2.76 3 0 8.25 -999 ? O4 UNL A 137 >ASP^A 88 59.70 27.51 7.83 60.85 26.09 8.92 60.28 26.80 8.37 2 0 -2.79 -999 ? O4 UNL A 137s >LEU^A 89 55.58 27.97 3.42 56.27 27.66 1.37 55.92 27.82 2.39 3 0 10.28 -999 ? O4 UNL A 137 >ILE^A 90 55.75 31.74 8.07 55.56 31.00 9.34 55.65 31.37 8.70 3 0 9.41 -999 ? O4 UNL A 137 >THR^A 91 51.50 32.99 6.86 49.99 32.60 5.38 50.75 32.79 6.12 2 0 14.92 -999 ? O4 UNL A 137 >LEU^A 92 51.88 36.61 10.07 53.96 36.40 10.79 52.92 36.50 10.43 3 0 15.05 -999 ? O4 UNL A 137 >ASN^A 93 46.57 35.78 11.91 47.24 35.71 13.95 46.91 35.75 12.93 2 0 18.49 -999 ? O4 UNL A 137 >GLU^A 94 44.92 42.44 11.81 46.12 43.61 10.45 45.52 43.02 11.13 2 0 24.75 -999 ? O4 UNL A 137 >GLY^A 95 47.70 39.76 15.31 48.11 39.55 14.66 47.90 39.65 14.98 1 0 21.32 -999 ? O4 UNL A 137 >GLY^A 96 51.20 38.83 13.99 50.72 38.28 14.26 50.96 38.56 14.13 1 0 18.29 -999 ? O4 UNL A 137 >LEU^A 97 50.08 34.66 16.22 50.13 35.22 18.36 50.10 34.94 17.29 3 0 16.78 -999 ? O2 UNL A 137 >ILE^A 98 52.99 31.13 13.18 54.28 30.54 12.84 53.64 30.83 13.01 3 0 10.47 -999 ? O4 UNL A 137 >GLN^A 99 46.16 31.59 10.41 45.11 31.37 12.28 45.64 31.48 11.34 2 0 17.62 -999 ? O4 UNL A 137 >ASP^A 100 49.38 28.72 7.28 47.30 28.82 7.16 48.34 28.77 7.22 2 0 14.87 -999 ? O4 UNL A 137 >PHE^A 101 55.13 26.53 10.73 57.87 26.37 11.46 56.50 26.45 11.10 3 0 5.20 -999 ? O4 UNL A 137 >GLU^A 102 53.08 23.74 3.64 51.55 24.08 2.22 52.32 23.91 2.93 2 0 12.43 -999 ? O4 UNL A 137 >VAL^A 103 57.33 22.69 5.54 58.59 22.23 7.28 57.96 22.46 6.41 3 0 5.13 -999 ? O4 UNL A 137 >VAL^A 104 58.84 21.60 2.17 58.02 23.13 0.77 58.43 22.37 1.47 3 0 9.39 -999 ? O4 UNL A 137 >MET?A 105 62.21 19.75 1.95 62.77 18.18 5.89 62.49 18.96 3.92 2 0 7.42 -999 ? O4 UNL A 137 >ARG^A 106 66.80 20.63 -2.23 69.46 19.35 -3.33 68.13 19.99 -2.78 2 0 16.71 -999 ? O1 UNL A 137 >PRO^A 107 68.24 14.51 0.26 66.44 15.75 -0.21 67.34 15.13 0.03 3 0 14.96 -999 ? O4 UNL A 137 >TYR^A 108 62.41 10.40 -1.87 60.72 8.13 -1.69 61.57 9.27 -1.78 3 0 18.94 -999 ? O4 UNL A 137 >LYS^A 109 65.88 9.97 1.27 70.62 6.82 -0.79 68.25 8.40 0.24 2 0 22.50 -999 ? O1 UNL A 137 >THR^A 110 66.44 12.49 4.15 68.01 13.93 4.43 67.23 13.21 4.29 2 0 13.38 -999 ? O1 UNL A 137 >VAL^A 111 62.66 13.23 4.33 61.25 14.58 3.26 61.96 13.90 3.80 3 0 11.91 -999 ? O4 UNL A 137 >GLY^A 112 62.14 9.40 4.67 62.59 9.94 5.13 62.37 9.67 4.90 1 0 15.50 -999 ? O4 UNL A 137 >ALA^A 113 64.65 9.40 7.56 66.13 9.78 7.44 65.39 9.59 7.50 2 0 14.86 -999 ? O3 UNL A 137 >LEU^A 114 62.51 13.76 8.58 61.82 15.57 9.65 62.16 14.66 9.11 3 0 9.08 -999 ? O2 UNL A 137 >ARG^A 115 57.11 8.48 6.31 58.02 5.94 4.74 57.57 7.21 5.53 2 0 18.90 -999 ? O4 UNL A 137 >ASP^A 116 61.97 6.48 9.95 61.43 5.44 8.14 61.70 5.96 9.04 2 0 18.15 -999 ? O2 UNL A 137 >ALA^A 117 62.38 9.45 13.36 63.51 10.48 13.24 62.95 9.97 13.30 2 0 12.82 -999 ? O3 UNL A 137 >MET?A 118 59.09 11.40 13.85 59.59 14.71 14.43 59.34 13.06 14.14 2 0 8.87 -999 ? O2 UNL A 137 >ASN^A 119 56.93 7.07 12.82 56.07 7.50 10.92 56.50 7.29 11.87 2 0 16.40 -999 ? O2 UNL A 137 >ALA^A 120 59.13 6.91 16.71 60.62 6.57 16.59 59.87 6.74 16.65 2 0 17.21 -999 ? O2 UNL A 137 >ARG^A 121 61.67 12.77 17.81 63.75 13.50 20.03 62.71 13.13 18.92 2 0 12.37 -999 ? O3 UNL A 137 >VAL^A 122 55.24 10.85 18.36 54.03 11.98 16.91 54.64 11.41 17.64 3 0 14.42 -999 ? O2 UNL A 137 >MET?A 123 54.27 7.27 19.16 54.62 3.45 17.67 54.45 5.36 18.42 2 0 21.42 -999 ? O2 UNL A 137 >THR^A 124 56.60 7.23 22.26 58.68 6.58 22.49 57.64 6.91 22.37 2 0 19.73 -999 ? O2 UNL A 137 >ASP^A 125 55.76 11.96 22.81 55.31 13.70 23.92 55.53 12.83 23.37 2 0 16.17 -999 ? O2 UNL A 137 >ALA^A 126 52.42 9.68 25.69 52.50 9.12 27.11 52.46 9.40 26.40 2 0 22.22 -999 ? O2 UNL A 137 >ARG^A 127 53.17 16.21 26.55 55.34 17.76 24.95 54.25 16.99 25.75 2 0 15.04 -999 ? O2 UNL A 137 >PHE^A 128 51.89 13.27 20.16 53.27 15.62 19.38 52.58 14.44 19.77 3 0 14.28 -999 ? O2 UNL A 137 >LEU^A 129 47.04 9.31 24.19 45.85 7.53 24.67 46.44 8.42 24.43 3 0 24.04 -999 ? O2 UNL A 137 >TYR^A 131 48.80 16.59 21.51 49.66 18.30 23.63 49.23 17.44 22.57 3 0 16.68 -999 ? O2 UNL A 137 >ARG^A 132 46.04 8.56 18.81 46.25 5.90 17.21 46.14 7.23 18.01 2 0 23.19 -999 ? O2 UNL A 137 >ALA^A 134 44.45 17.31 16.20 45.48 18.05 17.05 44.97 17.68 16.63 2 0 16.94 -999 ? O2 UNL A 137 >LEU^A 135 46.67 14.26 13.13 48.32 13.72 11.82 47.50 13.99 12.47 3 0 16.19 -999 ? O2 UNL A 137 >SER^A 136 43.58 15.62 9.88 42.91 17.98 9.79 43.25 16.80 9.83 2 0 18.78 -999 ? O2 UNL A 137