REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-MAY-04 1T6A COMPND RBSTP2229 GENE PRODUCT; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 1422; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PMCSG7 AUTHOR J.OSIPIUK,R.WU,S.MOY,F.COLLART,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 13 8 HET MSE A 27 12 HET MSE A 68 8 HET MSE A 120 8 HET NO3 A 201 4 SITE 1 AC1 8 ASN A 98 LYS A 102 LYS A 106 LEU A 114 >ALA.A 0 -21.70 9.82 123.00 -22.03 8.62 122.10 -21.87 9.22 122.55 2 0 53.14 -999 ? O2 NO3 A 201 >MET?A 1 -18.02 9.43 124.13 -17.07 6.12 121.64 -17.55 7.78 122.88 2 0 49.88 -999 ? O2 NO3 A 201 >ASN.A 2 -15.51 12.20 126.46 -17.45 13.08 125.92 -16.48 12.64 126.19 2 0 55.59 -999 ? O2 NO3 A 201 >THR.A 3 -11.16 10.90 125.80 -9.70 9.68 124.64 -10.43 10.29 125.22 2 0 50.83 -999 ? O2 NO3 A 201 >ASP.A 4 -9.90 13.81 129.18 -9.97 12.47 130.85 -9.94 13.14 130.02 2 0 57.41 -999 ? O2 NO3 A 201 >LEU.A 5 -4.55 14.38 127.50 -2.38 14.18 127.47 -3.47 14.27 127.49 3 0 53.56 -999 ? O2 NO3 A 201 >LYS.A 6 -4.58 15.17 132.10 -5.46 13.70 137.92 -5.02 14.43 135.01 2 0 63.47 -999 ? O2 NO3 A 201 >LEU.A 7 -1.67 18.90 131.15 -2.15 19.40 129.09 -1.91 19.15 130.12 3 0 57.61 -999 ? O2 NO3 A 201 >PRO.A 8 2.72 16.78 131.87 1.06 17.29 133.29 1.89 17.04 132.58 3 0 58.77 -999 ? O2 NO3 A 201 >ALA.A 9 1.23 19.36 137.07 1.71 18.92 138.44 1.47 19.14 137.76 2 0 64.92 -999 ? O2 NO3 A 201 >GLY.A 10 1.82 23.05 136.46 1.49 22.62 135.88 1.65 22.83 136.17 1 0 64.71 -999 ? O2 NO3 A 201 >LYS.A 11 1.33 22.84 132.70 3.53 22.91 127.66 2.43 22.88 130.18 2 0 56.73 -999 ? O2 NO3 A 201 >THR.A 12 -1.07 25.38 131.19 -0.30 27.28 131.98 -0.68 26.33 131.58 2 0 62.81 -999 ? O2 NO3 A 201 >MET?A 13 -2.82 25.23 127.86 -1.98 23.13 125.28 -2.40 24.18 126.57 2 0 55.13 -999 ? O2 NO3 A 201 >THR~A 14 -4.95 27.52 125.74 -3.66 29.28 125.44 -4.30 28.40 125.59 2 0 58.77 -999 ? O2 NO3 A 201 >ILE~A 15 -8.60 27.05 122.59 -9.05 26.62 122.11 -8.82 26.83 122.35 3 0 55.87 -999 ? O2 NO3 A 201 >GLU~A 16 -5.42 30.91 120.52 -6.63 30.89 118.77 -6.02 30.90 119.64 2 0 55.04 -999 ? O2 NO3 A 201 >ASP~A 17 -1.42 26.00 123.28 -0.59 27.76 124.15 -1.01 26.88 123.72 2 0 56.51 -999 ? O2 NO3 A 201 >VAL~A 18 -4.04 23.15 121.03 -5.64 22.06 122.05 -4.84 22.61 121.54 3 0 52.11 -999 ? O2 NO3 A 201 >LYS~A 19 -4.52 24.49 117.47 -4.80 25.76 112.59 -4.66 25.13 115.03 2 0 46.81 -999 ? O2 NO3 A 201 >GLN~A 20 1.70 25.24 117.93 2.90 26.16 116.41 2.30 25.70 117.17 2 0 49.12 -999 ? O2 NO3 A 201 >LEU~A 21 -0.90 20.53 119.75 0.23 20.54 121.60 -0.34 20.54 120.67 3 0 49.70 -999 ? O2 NO3 A 201 >LEU~A 22 -4.37 20.40 115.40 -6.26 19.48 115.98 -5.31 19.94 115.69 3 0 45.95 -999 ? O2 NO3 A 201 >GLU~A 23 -1.61 24.01 112.67 -1.39 26.12 112.91 -1.50 25.07 112.79 2 0 46.73 -999 ? O2 NO3 A 201 >ARG~A 24 3.95 21.71 117.66 5.17 20.61 120.26 4.56 21.16 118.96 2 0 49.15 -999 ? O2 NO3 A 201 >TYR~A 25 -1.30 14.93 114.61 -2.10 12.28 114.16 -1.70 13.60 114.39 3 0 41.12 -999 ? O2 NO3 A 201 >GLN~A 26 -2.49 18.06 110.14 -3.70 19.80 110.00 -3.10 18.93 110.07 2 0 40.95 -999 ? O2 NO3 A 201 >MET?A 27 3.65 18.07 110.22 4.23 20.90 108.40 3.94 19.48 109.31 2 0 39.56 -999 ? O2 NO3 A 201 >ALA~A 28 4.43 14.73 111.84 4.05 14.25 113.25 4.24 14.49 112.55 2 0 39.94 -999 ? O2 NO3 A 201 >LEU~A 29 0.59 13.26 109.19 -0.97 12.35 110.40 -0.19 12.81 109.80 3 0 36.50 -999 ? O2 NO3 A 201 >LYS~A 30 3.93 14.82 106.50 5.23 18.84 102.71 4.58 16.83 104.60 2 0 33.92 -999 ? O2 NO3 A 201 >LYS~A 31 7.22 13.39 107.78 9.78 17.44 111.96 8.50 15.42 109.87 2 0 40.77 -999 ? O2 NO3 A 201 >THR~A 32 5.72 9.89 107.86 4.52 8.66 109.23 5.12 9.28 108.54 2 0 33.93 -999 ? O2 NO3 A 201 >GLY~A 33 4.48 10.47 104.30 5.25 10.50 104.62 4.86 10.48 104.46 1 0 30.26 -999 ? O2 NO3 A 201 >GLU~A 34 8.45 13.87 103.50 9.59 15.33 104.57 9.02 14.60 104.03 2 0 33.51 -999 ? O2 NO3 A 201 >GLN~A 35 9.92 8.27 107.17 9.31 7.60 109.10 9.62 7.93 108.14 2 0 33.77 -999 ? O2 NO3 A 201 >LEU~A 36 5.17 6.22 102.75 3.84 5.42 104.30 4.51 5.82 103.53 3 0 27.58 -999 ? O2 NO3 A 201 >GLY~A 37 7.74 8.05 99.52 8.25 7.62 100.04 8.00 7.84 99.78 1 0 25.13 -999 ? O2 NO3 A 201 >TRP~A 38 14.72 7.67 100.89 14.98 4.35 102.99 14.85 6.01 101.94 3 0 28.04 -999 ? O1 NO3 A 201 >ALA~A 39 10.47 3.64 100.56 9.47 3.08 101.53 9.97 3.36 101.04 2 0 25.29 -999 ? O2 NO3 A 201 >TYR~A 40 7.31 4.66 95.26 6.86 4.53 92.50 7.08 4.60 93.88 3 0 18.50 -999 ? O2 NO3 A 201 >GLU~A 41 11.95 7.92 95.77 12.86 9.53 96.82 12.40 8.72 96.29 2 0 24.90 -999 ? O2 NO3 A 201 >GLN~A 42 15.01 3.67 99.18 16.44 4.85 98.13 15.73 4.26 98.65 2 0 24.91 -999 ? O1 NO3 A 201 >ALA~A 43 11.93 -0.20 95.81 10.56 -0.48 96.40 11.24 -0.34 96.10 2 0 19.72 -999 ? O1 NO3 A 201 >ALA~A 44 11.26 1.33 92.39 10.51 2.63 92.20 10.89 1.98 92.30 2 0 17.04 -999 ? O2 NO3 A 201 >PHE~A 45 16.64 2.98 90.24 18.74 3.02 88.39 17.69 3.00 89.32 3 0 18.18 -999 ? O1 NO3 A 201 >PRO.A 46 15.20 -2.67 92.36 16.34 -0.86 92.99 15.77 -1.76 92.68 3 0 17.95 -999 ? O1 NO3 A 201 >TYR^A 47 18.88 -1.75 89.51 17.06 -3.63 88.53 17.97 -2.69 89.02 3 0 16.31 -999 ? O1 NO3 A 201 >THR^A 48 23.50 0.69 91.97 24.87 0.46 93.66 24.18 0.57 92.81 2 0 25.01 -999 ? O1 NO3 A 201 >VAL^A 49 24.89 2.28 88.78 23.77 3.65 87.48 24.33 2.97 88.13 3 0 22.29 -999 ? O1 NO3 A 201 >ARG^A 50 30.18 -1.52 88.33 30.87 -3.48 86.02 30.53 -2.50 87.18 2 0 25.81 -999 ? O1 NO3 A 201 >ILE^A 51 30.11 4.21 83.67 30.69 5.30 82.99 30.40 4.75 83.33 3 0 26.59 -999 ? O1 NO3 A 201 >HIS^A 52 34.09 -1.57 82.90 35.92 -2.51 82.46 35.01 -2.04 82.68 3 0 29.13 -999 ? O1 NO3 A 201 >GLU.A 53 35.68 -0.98 79.28 36.72 -2.58 78.34 36.20 -1.78 78.81 2 0 30.36 -999 ? O1 NO3 A 201 >SER.A 54 31.04 3.18 77.96 32.47 4.48 76.49 31.76 3.83 77.22 2 0 27.84 -999 ? O1 NO3 A 201 >VAL^A 55 28.40 0.68 79.18 28.21 -1.38 78.43 28.31 -0.35 78.81 3 0 22.42 -999 ? O1 NO3 A 201 >LEU^A 56 25.07 2.39 82.26 25.27 4.56 82.46 25.17 3.48 82.36 3 0 21.21 -999 ? O1 NO3 A 201 >TYR^A 57 27.78 -3.01 83.73 29.10 -3.88 81.43 28.44 -3.45 82.58 3 0 22.56 -999 ? O1 NO3 A 201 >LEU^A 58 21.55 -1.50 86.68 20.80 0.26 85.61 21.18 -0.62 86.15 3 0 17.59 -999 ? O1 NO3 A 201 >GLN^A 59 25.27 -5.23 91.72 27.11 -5.11 92.83 26.19 -5.17 92.27 2 0 25.53 -999 ? O1 NO3 A 201 >GLY^A 60 20.60 -5.32 91.75 21.31 -5.37 92.12 20.96 -5.35 91.93 1 0 19.86 -999 ? O1 NO3 A 201 >ASP.A 61 19.23 -3.86 96.16 20.22 -1.99 95.85 19.72 -2.92 96.00 2 0 22.96 -999 ? O1 NO3 A 201 >GLY.A 62 19.41 -8.35 97.20 19.60 -8.31 96.42 19.51 -8.33 96.81 1 0 23.51 -999 ? O1 NO3 A 201 >ARG.A 63 16.15 -13.88 98.44 14.96 -11.75 100.37 15.56 -12.82 99.41 2 0 24.93 -999 ? O1 NO3 A 201 >LEU.A 64 14.18 -9.85 94.57 12.86 -11.01 95.85 13.52 -10.43 95.21 3 0 19.44 -999 ? O1 NO3 A 201 >TYR.A 65 15.73 -6.44 92.02 13.10 -5.74 92.63 14.41 -6.09 92.32 3 0 16.58 -999 ? O1 NO3 A 201 >LYS.A 66 20.44 -9.36 89.46 23.50 -13.11 85.66 21.97 -11.24 87.56 2 0 20.23 -999 ? O1 NO3 A 201 >GLY^A 67 20.90 -6.39 87.14 20.53 -6.97 86.72 20.71 -6.68 86.93 1 0 17.20 -999 ? O1 NO3 A 201 >MET?A 68 21.08 -5.15 83.57 17.60 -2.53 83.44 19.34 -3.84 83.50 2 0 12.81 -999 ? O1 NO3 A 201 >ALA^A 69 23.38 -3.34 81.14 24.39 -4.32 80.51 23.88 -3.83 80.83 2 0 18.13 -999 ? O1 NO3 A 201 >ILE^A 70 21.77 0.90 80.02 20.49 1.51 80.43 21.13 1.20 80.22 3 0 16.28 -999 ? O1 NO3 A 201 >SER^A 71 24.53 1.10 76.22 24.66 -1.06 75.12 24.60 0.02 75.67 2 0 18.88 -999 ? O1 NO3 A 201 >VAL^A 72 24.32 3.30 73.17 24.37 5.46 73.15 24.34 4.38 73.16 3 0 20.90 -999 ? O1 NO3 A 201 >ARG^A 73 22.95 -1.70 68.33 19.93 -1.97 67.68 21.44 -1.83 68.00 2 0 17.15 -999 ? O1 NO3 A 201 >THR^A 74 24.82 3.40 66.31 26.52 4.77 66.64 25.67 4.09 66.48 2 0 25.09 -999 ? O1 NO3 A 201 >ALA^A 75 24.26 1.77 62.91 23.37 0.51 62.98 23.81 1.14 62.95 2 0 23.21 -999 ? O1 NO3 A 201 >GLY.A 76 24.47 4.01 59.86 24.46 4.17 60.70 24.47 4.09 60.28 1 0 27.08 -999 ? O1 NO3 A 201 >GLU.A 77 23.45 8.85 58.97 22.89 9.75 57.13 23.17 9.30 58.05 2 0 30.31 -999 ? O3 NO3 A 201 >GLU^A 78 19.03 4.27 61.74 18.00 2.48 61.27 18.52 3.38 61.50 2 0 21.34 -999 ? O3 NO3 A 201 >THR^A 79 21.00 5.64 67.18 22.23 7.30 67.96 21.61 6.47 67.57 2 0 22.52 -999 ? O1 NO3 A 201 >PHE^A 80 19.30 1.56 67.93 18.63 1.08 65.29 18.96 1.32 66.61 3 0 18.06 -999 ? O1 NO3 A 201 >ILE^A 81 18.94 3.69 74.57 19.06 4.69 75.62 19.00 4.19 75.09 3 0 16.03 -999 ? O1 NO3 A 201 >ASP^A 82 21.11 -1.77 73.73 21.03 -1.97 71.57 21.07 -1.87 72.65 2 0 16.18 -999 ? O1 NO3 A 201 >ILE^A 83 17.69 -2.14 78.33 16.99 -1.43 79.29 17.34 -1.78 78.81 3 0 11.50 -999 ? O1 NO3 A 201 >ALA^A 84 20.43 -6.05 77.92 21.87 -6.33 77.40 21.15 -6.19 77.66 2 0 15.39 -999 ? O1 NO3 A 201 >LEU.A 85 17.87 -8.93 80.81 16.26 -7.86 81.73 17.07 -8.39 81.27 3 0 11.50 -999 ? O1 NO3 A 201 >PRO.A 86 21.90 -10.08 83.70 21.43 -10.55 81.55 21.67 -10.31 82.62 3 0 16.63 -999 ? O1 NO3 A 201 >PRO.A 87 23.15 -15.14 80.44 21.38 -14.23 81.47 22.26 -14.68 80.95 3 0 18.52 -999 ? O1 NO3 A 201 >GLY.A 88 20.28 -14.99 85.25 20.08 -14.35 84.83 20.18 -14.67 85.04 1 0 18.33 -999 ? O1 NO3 A 201 >ALA.A 89 17.95 -11.95 85.18 17.66 -11.09 83.97 17.81 -11.52 84.57 2 0 13.94 -999 ? O1 NO3 A 201 >THR~A 90 15.01 -12.18 87.58 15.77 -11.22 89.39 15.39 -11.70 88.48 2 0 15.93 -999 ? O1 NO3 A 201 >HIS~A 91 8.90 -11.81 88.19 6.93 -11.09 88.07 7.92 -11.45 88.13 3 0 12.04 -999 ? O1 NO3 A 201 >GLY~A 92 11.98 -8.36 89.05 12.32 -8.62 88.35 12.15 -8.49 88.70 1 0 12.87 -999 ? O1 NO3 A 201 >ASP~A 93 15.93 -8.05 86.23 17.43 -8.19 87.77 16.68 -8.12 87.00 2 0 15.06 -999 ? O1 NO3 A 201 >LYS~A 94 12.42 -7.80 83.63 13.67 -12.86 83.49 13.04 -10.33 83.56 2 0 11.76 -999 ? O1 NO3 A 201 >GLY~A 95 9.70 -5.62 85.13 10.50 -5.46 85.04 10.10 -5.54 85.09 1 0 8.04 -999 ? O1 NO3 A 201 >LYS~A 96 12.14 -2.87 86.07 10.38 -3.16 90.50 11.26 -3.02 88.29 2 0 13.52 -999 ? O1 NO3 A 201 >ALA~A 97 13.69 -2.90 82.58 14.40 -4.10 81.87 14.05 -3.50 82.23 2 0 9.01 -999 ? O1 NO3 A 201 >ASN~A 98 9.06 -3.65 81.29 9.12 -5.39 80.08 9.09 -4.52 80.69 2 0 -3.49 -999 ? O1 NO3 A 201s >GLU~A 99 8.20 -0.54 85.46 8.49 -1.22 87.46 8.35 -0.88 86.46 2 0 10.78 -999 ? O1 NO3 A 201 >PHE~A 100 14.98 2.86 82.58 16.83 4.70 81.61 15.91 3.78 82.10 3 0 13.90 -999 ? O1 NO3 A 201 >SER~A 101 12.37 1.53 78.86 11.14 -0.48 78.20 11.76 0.52 78.53 2 0 6.84 -999 ? O1 NO3 A 201 >LYS~A 102 8.81 2.88 78.58 5.02 -2.01 79.59 6.91 0.44 79.09 2 0 -2.88 -999 ? O2 NO3 A 201s >TRP~A 103 9.63 8.31 83.05 13.33 9.52 82.47 11.48 8.92 82.76 3 0 15.70 -999 ? O2 NO3 A 201 >LEU~A 104 13.83 5.44 78.21 15.92 5.70 78.05 14.88 5.57 78.13 3 0 13.88 -999 ? O1 NO3 A 201 >ALA~A 105 10.65 6.18 75.19 9.92 4.92 74.78 10.29 5.55 74.99 2 0 11.09 -999 ? O2 NO3 A 201 >LYS~A 106 8.02 8.66 76.48 4.24 5.10 80.06 6.13 6.88 78.27 2 0 -9.58 -999 ? O2 NO3 A 201s >THR~A 107 10.80 11.07 77.43 11.86 11.25 79.36 11.33 11.16 78.39 2 0 17.23 -999 ? O2 NO3 A 201 >LEU~A 108 14.11 9.98 74.17 15.92 10.14 75.35 15.01 10.06 74.76 3 0 17.98 -999 ? O1 NO3 A 201 >GLY~A 109 10.47 9.70 71.59 11.16 9.31 71.88 10.82 9.51 71.74 1 0 16.41 -999 ? O2 NO3 A 201 >GLY^A 110 11.33 7.09 68.97 10.60 6.98 69.35 10.96 7.03 69.16 1 0 15.94 -999 ? O2 NO3 A 201 >GLU^A 111 9.73 1.81 66.62 9.80 1.43 64.52 9.77 1.62 65.57 2 0 14.37 -999 ? O3 NO3 A 201 >LEU^A 112 9.84 1.32 72.70 10.53 0.88 74.70 10.19 1.10 73.70 3 0 8.58 -999 ? O1 NO3 A 201 >HIS^A 113 12.12 -2.23 68.44 12.37 -0.85 66.88 12.24 -1.54 67.66 3 0 11.86 -999 ? O3 NO3 A 201 >LEU.A 114 8.97 -4.40 74.64 8.19 -2.71 75.79 8.58 -3.56 75.21 3 0 -3.82 -999 ? O1 NO3 A 201s >PHE.A 115 12.30 -8.21 77.09 11.47 -7.80 79.70 11.88 -8.00 78.39 3 0 5.97 -999 ? O1 NO3 A 201 >SER.A 116 8.16 -9.30 74.61 6.58 -7.47 74.67 7.37 -8.39 74.64 2 0 -2.75 -999 ? O3 NO3 A 201s >GLY.A 117 8.06 -8.61 70.83 7.78 -8.07 71.35 7.92 -8.34 71.09 1 0 6.69 -999 ? O3 NO3 A 201 >ARG.A 118 3.37 -3.95 73.90 2.18 -1.75 75.70 2.78 -2.85 74.80 2 0 -3.96 -999 ? O2 NO3 A 201s >THR^A 119 6.67 -2.36 69.43 7.65 -2.23 67.47 7.16 -2.29 68.45 2 0 9.61 -999 ? O3 NO3 A 201 >MET?A 120 5.51 1.06 70.74 5.04 0.48 75.01 5.28 0.77 72.88 2 0 5.52 -999 ? O2 NO3 A 201 >VAL^A 121 5.89 4.25 68.64 5.89 4.29 66.43 5.89 4.27 67.54 3 0 13.14 -999 ? O3 NO3 A 201 >PHE^A 122 6.63 6.80 72.60 5.80 4.96 74.51 6.21 5.88 73.55 3 0 -11.12 -999 ? O2 NO3 A 201s >GLY.A 123 6.08 10.39 67.54 6.35 10.41 68.44 6.21 10.40 67.99 1 0 17.95 -999 ? O2 NO3 A 201