REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-MAY-05 2CU3 COMPND UNKNOWN FUNCTION PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET11A AUTHOR M.SUGAHARA,S.SATOH,A.EBIHARA,S.KURAMITSU,S.YOKOYAMA,N.KUNISHIMA,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 23 8 HET MSE A 61 8 HET MSE B 1 8 HET MSE B 23 8 HET MSE B 61 8 HET CD A1001 1 SITE 1 AC1 4 GLU A 7 GLU B 7 GLU B 43 HOH B 84 >MET?A 1 19.39 21.33 25.59 16.19 22.50 27.04 17.79 21.92 26.31 2 0 12.31 -999 ? CD CD A1001 >VAL^A 2 21.06 22.19 22.27 21.24 20.95 20.48 21.15 21.57 21.38 3 0 14.30 -999 ? CD CD A1001 >TRP^A 3 23.18 25.25 24.56 21.32 28.10 26.54 22.25 26.67 25.55 3 0 10.25 -999 ? CD CD A1001 >LEU^A 4 19.30 26.42 17.82 18.84 26.23 15.65 19.07 26.32 16.73 3 0 11.59 -999 ? CD CD A1001 >ASN.A 5 20.32 31.09 16.38 20.85 30.60 14.39 20.58 30.85 15.38 2 0 11.78 -999 ? CD CD A1001 >GLY.A 6 21.73 31.66 21.05 21.15 31.11 20.87 21.44 31.39 20.96 1 0 7.37 -999 ? CD CD A1001 >GLU^A 7 17.17 31.80 21.24 16.62 32.77 23.01 16.89 32.28 22.12 2 0 -2.30 -999 ? CD CD A1001s >PRO^A 8 17.43 27.94 26.09 18.14 27.33 23.92 17.79 27.64 25.01 3 0 7.18 -999 ? CD CD A1001 >ARG^A 9 14.35 26.16 20.51 14.06 28.99 21.39 14.20 27.57 20.95 2 0 6.42 -999 ? CD CD A1001 >PRO.A 10 12.96 21.10 22.89 15.30 21.12 22.56 14.13 21.11 22.72 3 0 13.56 -999 ? CD CD A1001 >LEU.A 11 17.95 20.29 18.83 16.86 21.94 17.80 17.41 21.11 18.32 3 0 14.73 -999 ? CD CD A1001 >GLU.A 12 20.45 15.08 22.78 19.89 13.28 23.69 20.17 14.18 23.24 2 0 21.62 -999 ? CD CD A1001 >GLY.A 13 18.90 13.24 18.69 18.98 13.97 18.35 18.94 13.61 18.52 1 0 22.18 -999 ? CD CD A1001 >LYS.A 14 18.03 15.25 15.58 12.65 18.57 16.41 15.34 16.91 15.99 2 0 18.01 -999 ? CD CD A1001 >THR~A 15 20.47 15.80 12.72 19.99 14.35 11.19 20.23 15.07 11.95 2 0 24.38 -999 ? CD CD A1001 >LEU~A 16 22.86 19.69 11.06 24.12 20.78 12.43 23.49 20.24 11.75 3 0 20.49 -999 ? CD CD A1001 >LYS~A 17 19.67 18.55 8.10 22.27 14.93 5.73 20.97 16.74 6.92 2 0 27.73 -999 ? CD CD A1001 >GLU~A 18 16.03 15.26 10.36 16.52 13.63 11.63 16.27 14.45 10.99 2 0 24.39 -999 ? CD CD A1001 >VAL~A 19 16.84 20.92 12.04 17.94 21.45 13.84 17.39 21.18 12.94 3 0 17.55 -999 ? CD CD A1001 >LEU~A 20 18.76 22.93 8.05 20.74 23.78 8.35 19.75 23.35 8.20 3 0 19.95 -999 ? CD CD A1001 >GLU~A 21 12.94 20.14 5.99 12.35 18.11 5.84 12.64 19.12 5.92 2 0 24.88 -999 ? CD CD A1001 >GLU~A 22 12.38 20.36 11.63 12.29 19.52 13.57 12.33 19.94 12.60 2 0 18.71 -999 ? CD CD A1001 >MET?A 23 13.76 26.11 10.16 17.56 26.34 12.04 15.66 26.22 11.10 2 0 14.80 -999 ? CD CD A1001 >GLY~A 24 12.83 26.52 6.49 13.61 26.59 6.82 13.22 26.55 6.65 1 0 19.70 -999 ? CD CD A1001 >VAL.A 25 16.46 27.33 5.74 18.24 27.59 6.99 17.35 27.46 6.36 3 0 19.30 -999 ? CD CD A1001 >GLU~A 26 18.28 28.56 -0.08 18.65 30.40 -1.06 18.47 29.48 -0.57 2 0 25.82 -999 ? CD CD A1001 >LEU~A 27 20.84 23.58 2.25 20.10 22.14 3.68 20.47 22.86 2.96 3 0 24.72 -999 ? CD CD A1001 >LYS~A 28 22.89 26.55 -0.35 22.35 28.76 -4.95 22.62 27.66 -2.65 2 0 30.50 -999 ? CD CD A1001 >GLY.A 29 22.54 30.00 1.17 22.70 29.42 1.68 22.62 29.71 1.42 1 0 24.49 -999 ? CD CD A1001 >VAL^A 30 23.94 29.34 4.63 22.09 28.60 5.55 23.02 28.97 5.09 3 0 21.24 -999 ? CD CD A1001 >ALA^A 31 26.91 28.11 6.62 28.14 29.00 6.72 27.52 28.56 6.67 2 0 22.17 -999 ? CD CD A1001 >VAL^A 32 26.49 26.15 9.84 24.84 24.73 9.90 25.66 25.44 9.87 3 0 19.68 -999 ? CD CD A1001 >LEU^A 33 28.89 27.63 13.67 29.69 29.32 12.45 29.29 28.48 13.06 3 0 18.58 -999 ? CD CD A1001 >LEU^A 34 28.44 21.81 14.45 27.51 20.13 15.59 27.98 20.97 15.02 3 0 20.44 -999 ? CD CD A1001 >ASN.A 35 31.26 22.39 18.59 29.65 21.43 19.57 30.45 21.91 19.08 2 0 19.65 -999 ? CD CD A1001 >GLU.A 36 35.27 23.46 19.11 34.54 21.50 19.00 34.91 22.48 19.06 2 0 23.45 -999 ? CD CD A1001 >GLU^A 37 33.96 21.24 12.24 34.30 19.25 12.83 34.13 20.25 12.53 2 0 26.60 -999 ? CD CD A1001 >ALA^A 38 31.89 25.07 10.32 32.53 26.40 9.90 32.21 25.74 10.11 2 0 23.53 -999 ? CD CD A1001 >PHE^A 39 30.02 21.47 8.69 31.33 19.73 10.42 30.67 20.60 9.56 3 0 25.14 -999 ? CD CD A1001 >LEU^A 40 28.75 24.58 2.80 29.92 26.15 1.72 29.33 25.37 2.26 3 0 27.42 -999 ? CD CD A1001 >GLY.A 41 24.56 24.12 4.54 25.12 23.76 4.04 24.84 23.94 4.29 1 0 23.96 -999 ? CD CD A1001 >LEU~A 42 25.11 21.86 0.35 23.53 22.56 -1.06 24.32 22.21 -0.35 3 0 28.82 -999 ? CD CD A1001 >GLU~A 43 29.08 20.27 1.49 31.06 20.52 0.86 30.07 20.39 1.17 2 0 31.26 -999 ? CD CD A1001 >VAL~A 44 26.60 19.45 7.17 24.74 20.56 7.31 25.67 20.00 7.24 3 0 24.46 -999 ? CD CD A1001 >PRO.A 45 28.47 17.55 10.80 27.42 16.90 8.79 27.94 17.23 9.80 3 0 25.61 -999 ? CD CD A1001 >ASP.A 46 24.78 12.26 8.91 24.27 12.79 6.93 24.52 12.53 7.92 2 0 29.05 -999 ? CD CD A1001 >ARG.A 47 28.91 15.57 14.25 31.47 16.20 12.68 30.19 15.89 13.47 2 0 26.76 -999 ? CD CD A1001 >PRO.A 48 22.80 11.01 15.48 23.57 13.09 15.34 23.19 12.05 15.41 3 0 25.24 -999 ? CD CD A1001 >LEU.A 49 22.01 17.66 17.72 22.23 19.31 16.35 22.12 18.48 17.04 3 0 18.68 -999 ? CD CD A1001 >ARG.A 50 27.28 13.99 20.79 27.76 12.04 23.10 27.52 13.02 21.95 2 0 25.49 -999 ? CD CD A1001 >ASP.A 51 22.92 17.21 26.07 22.84 18.62 27.65 22.88 17.91 26.86 2 0 17.71 -999 ? CD CD A1001 >GLY.A 52 25.48 20.88 25.07 25.17 20.71 24.36 25.33 20.80 24.72 1 0 16.75 -999 ? CD CD A1001 >ASP.A 53 25.49 20.41 20.21 26.81 18.82 19.72 26.15 19.61 19.96 2 0 19.71 -999 ? CD CD A1001 >VAL^A 54 26.12 24.88 20.11 27.09 26.49 21.23 26.60 25.69 20.67 3 0 14.43 -999 ? CD CD A1001 >VAL^A 55 24.72 25.48 16.65 23.67 23.85 15.65 24.19 24.67 16.15 3 0 15.29 -999 ? CD CD A1001 >GLU^A 56 26.32 30.02 16.34 24.83 31.24 17.23 25.57 30.63 16.78 2 0 11.94 -999 ? CD CD A1001 >VAL^A 57 23.07 28.98 11.31 21.37 27.78 10.63 22.22 28.38 10.97 3 0 16.00 -999 ? CD CD A1001 >VAL^A 58 24.39 31.99 9.38 26.42 32.01 10.18 25.40 32.00 9.78 3 0 17.59 -999 ? CD CD A1001 >ALA^A 59 23.19 33.41 6.07 22.00 34.35 5.90 22.60 33.88 5.98 2 0 19.41 -999 ? CD CD A1001 >LEU.A 60 26.50 32.83 2.62 27.80 31.22 3.25 27.15 32.03 2.93 3 0 24.32 -999 ? CD CD A1001 >MET?A 61 25.84 37.56 2.45 23.08 37.81 4.40 24.46 37.69 3.42 2 0 21.44 -999 ? CD CD A1001 >GLN.A 62 27.30 38.69 -2.77 29.30 39.05 -3.37 28.30 38.87 -3.07 2 0 31.12 -999 ? CD CD A1001 >GLY.A 63 30.29 41.84 0.73 29.89 41.85 0.02 30.09 41.85 0.38 1 0 28.63 -999 ? CD CD A1001 >MET?B 1 12.15 47.11 18.97 15.08 46.21 20.84 13.61 46.66 19.91 2 0 12.23 -999 ? CD CD A1001 >VAL^B 2 10.73 44.38 16.73 10.59 44.66 14.58 10.66 44.52 15.65 3 0 14.16 -999 ? CD CD A1001 >TRP^B 3 7.99 42.97 20.10 9.71 41.61 23.42 8.85 42.29 21.76 3 0 10.71 -999 ? CD CD A1001 >LEU^B 4 12.26 38.43 15.01 12.72 37.50 13.02 12.49 37.97 14.02 3 0 11.30 -999 ? CD CD A1001 >ASN.B 5 10.86 33.79 16.16 10.35 33.11 14.22 10.60 33.45 15.19 2 0 11.49 -999 ? CD CD A1001 >GLY.B 6 9.34 35.90 20.33 9.95 36.23 19.89 9.64 36.06 20.11 1 0 7.64 -999 ? CD CD A1001 >GLU^B 7 13.91 35.30 20.46 14.53 35.26 22.46 14.22 35.28 21.46 2 0 -2.30 -999 ? CD CD A1001s >PRO^B 8 13.97 41.11 22.89 13.39 40.60 20.65 13.68 40.85 21.77 3 0 7.14 -999 ? CD CD A1001 >ARG^B 9 17.46 39.70 17.13 17.30 37.31 18.92 17.38 38.50 18.02 2 0 6.24 -999 ? CD CD A1001 >PRO.B 10 18.87 45.55 16.79 16.54 45.37 16.51 17.70 45.46 16.65 3 0 13.50 -999 ? CD CD A1001 >LEU.B 11 14.26 44.11 12.53 15.17 42.10 12.89 14.71 43.11 12.71 3 0 14.45 -999 ? CD CD A1001 >GLU.B 12 12.29 49.57 14.59 13.18 48.74 16.30 12.73 49.16 15.45 2 0 16.53 -999 ? CD CD A1001 >GLY.B 13 13.84 50.15 8.91 13.64 49.33 9.01 13.74 49.74 8.96 1 0 22.01 -999 ? CD CD A1001 >LYS.B 14 14.28 46.68 7.45 19.30 43.97 10.15 16.79 45.32 8.80 2 0 17.37 -999 ? CD CD A1001 >THR~B 15 11.68 45.08 5.18 12.22 45.44 3.12 11.95 45.26 4.15 2 0 24.07 -999 ? CD CD A1001 >LEU~B 16 9.04 41.05 5.72 7.70 41.05 7.42 8.37 41.05 6.57 3 0 20.26 -999 ? CD CD A1001 >LYS~B 17 12.25 40.58 2.54 9.01 38.45 -0.75 10.63 39.51 0.90 2 0 26.20 -999 ? CD CD A1001 >GLU~B 18 15.99 44.11 3.04 16.24 46.15 3.51 16.12 45.13 3.28 2 0 23.81 -999 ? CD CD A1001 >VAL~B 19 14.95 40.04 7.29 13.87 40.52 9.14 14.41 40.28 8.21 3 0 17.12 -999 ? CD CD A1001 >LEU~B 20 12.98 36.54 4.62 10.92 36.06 5.31 11.95 36.30 4.97 3 0 19.75 -999 ? CD CD A1001 >GLU~B 21 16.70 37.80 1.22 16.80 39.47 -0.04 16.75 38.63 0.59 2 0 24.83 -999 ? CD CD A1001 >GLU~B 22 19.69 40.23 6.92 19.32 41.88 8.16 19.50 41.06 7.54 2 0 18.08 -999 ? CD CD A1001 >MET?B 23 17.76 34.64 8.24 13.98 35.33 9.91 15.87 34.98 9.08 2 0 14.49 -999 ? CD CD A1001 >GLY~B 24 18.79 32.62 5.15 18.05 32.59 5.54 18.42 32.61 5.35 1 0 19.45 -999 ? CD CD A1001 >VAL.B 25 15.35 31.06 4.82 14.21 32.20 6.27 14.78 31.63 5.54 3 0 18.96 -999 ? CD CD A1001 >GLU~B 26 13.83 27.95 -0.04 13.89 25.86 -0.24 13.86 26.90 -0.14 2 0 26.04 -999 ? CD CD A1001 >LEU~B 27 11.09 33.42 -0.35 11.72 35.50 0.18 11.41 34.46 -0.09 3 0 24.73 -999 ? CD CD A1001 >LYS~B 28 8.79 29.69 -0.75 10.30 31.01 -6.14 9.54 30.35 -3.44 2 0 31.08 -999 ? CD CD A1001 >GLY.B 29 9.39 27.47 2.26 9.18 28.21 2.40 9.29 27.84 2.33 1 0 23.95 -999 ? CD CD A1001 >VAL^B 30 7.92 29.74 4.91 9.76 30.84 5.33 8.84 30.29 5.12 3 0 20.77 -999 ? CD CD A1001 >ALA^B 31 4.84 31.59 6.07 3.69 30.79 6.64 4.26 31.19 6.35 2 0 21.67 -999 ? CD CD A1001 >VAL^B 32 5.21 34.95 7.79 6.90 36.15 7.15 6.05 35.55 7.47 3 0 19.42 -999 ? CD CD A1001 >LEU^B 33 2.58 35.61 11.65 1.39 33.73 11.56 1.98 34.67 11.61 3 0 18.69 -999 ? CD CD A1001 >LEU^B 34 3.27 41.12 9.32 4.39 43.05 9.50 3.83 42.09 9.41 3 0 20.50 -999 ? CD CD A1001 >ASN.B 35 0.75 42.85 13.27 2.40 44.07 13.78 1.58 43.46 13.52 2 0 19.48 -999 ? CD CD A1001 >GLU.B 36 -2.16 38.12 15.72 -3.48 39.08 17.04 -2.82 38.60 16.38 2 0 21.03 -999 ? CD CD A1001 >GLU^B 37 -2.15 40.18 7.63 -2.72 42.13 7.08 -2.43 41.15 7.35 2 0 26.35 -999 ? CD CD A1001 >ALA^B 38 -0.26 35.90 7.58 -0.97 34.56 7.70 -0.61 35.23 7.64 2 0 23.53 -999 ? CD CD A1001 >PHE^B 39 1.75 38.54 4.55 0.18 40.75 5.18 0.96 39.65 4.87 3 0 24.92 -999 ? CD CD A1001 >LEU^B 40 2.85 33.01 0.78 2.07 30.91 0.73 2.46 31.96 0.75 3 0 27.12 -999 ? CD CD A1001 >GLY.B 41 7.13 34.12 2.00 6.54 34.32 1.45 6.83 34.22 1.72 1 0 23.87 -999 ? CD CD A1001 >LEU~B 42 6.86 34.72 -2.75 8.55 33.77 -3.85 7.71 34.25 -3.30 3 0 28.71 -999 ? CD CD A1001 >GLU~B 43 2.80 36.19 -2.29 0.87 35.59 -2.80 1.84 35.89 -2.55 2 0 -30.90 -999 ? CD CD A1001s >VAL~B 44 5.19 39.65 2.31 7.05 38.71 2.87 6.12 39.18 2.59 3 0 24.17 -999 ? CD CD A1001 >PRO.B 45 2.96 42.85 4.32 4.49 42.70 2.70 3.73 42.77 3.51 3 0 25.37 -999 ? CD CD A1001 >ASP.B 46 7.54 46.08 0.08 5.96 47.25 -0.67 6.75 46.66 -0.29 2 0 29.67 -999 ? CD CD A1001 >ARG.B 47 4.23 48.53 7.07 4.65 47.24 9.83 4.44 47.89 8.45 2 0 22.23 -999 ? CD CD A1001 >PRO.B 48 9.45 51.21 6.19 9.25 49.00 6.05 9.35 50.10 6.12 3 0 24.78 -999 ? CD CD A1001 >LEU.B 49 10.19 46.06 10.43 9.79 43.98 10.00 9.99 45.02 10.22 3 0 18.48 -999 ? CD CD A1001 >ARG.B 50 5.07 50.72 12.07 2.32 50.08 10.91 3.69 50.40 11.49 2 0 24.53 -999 ? CD CD A1001 >ASP.B 51 9.24 50.85 17.45 8.89 50.54 19.51 9.06 50.70 18.48 2 0 18.09 -999 ? CD CD A1001 >GLY.B 52 6.30 47.30 18.08 6.67 47.04 17.42 6.48 47.17 17.75 1 0 17.07 -999 ? CD CD A1001 >ASP.B 53 6.58 45.13 13.70 5.63 46.49 12.37 6.10 45.81 13.03 2 0 19.69 -999 ? CD CD A1001 >VAL^B 54 5.45 41.36 15.96 4.38 40.61 17.70 4.91 40.98 16.83 3 0 14.65 -999 ? CD CD A1001 >VAL^B 55 6.89 38.96 13.40 8.11 39.75 11.78 7.50 39.36 12.59 3 0 15.10 -999 ? CD CD A1001 >GLU^B 56 4.92 35.11 15.23 6.24 34.50 16.76 5.58 34.80 16.00 2 0 12.10 -999 ? CD CD A1001 >VAL^B 57 8.35 33.09 10.67 9.99 33.86 9.47 9.17 33.47 10.07 3 0 15.67 -999 ? CD CD A1001 >VAL^B 58 7.28 29.47 10.36 5.28 29.74 11.19 6.28 29.61 10.77 3 0 17.18 -999 ? CD CD A1001 >ALA^B 59 8.49 26.72 8.02 9.68 25.82 8.31 9.08 26.27 8.16 2 0 19.14 -999 ? CD CD A1001 >LEU.B 60 5.28 25.57 4.64 3.96 27.35 4.43 4.62 26.46 4.53 3 0 24.03 -999 ? CD CD A1001 >MET?B 61 5.80 21.28 6.72 8.43 20.88 8.59 7.12 21.08 7.65 2 0 22.00 -999 ? CD CD A1001 >GLN.B 62 5.04 17.93 2.41 3.51 16.75 1.55 4.27 17.34 1.98 2 0 31.31 -999 ? CD CD A1001 >GLY.B 63 1.62 16.73 6.91 1.68 16.63 6.07 1.65 16.68 6.49 1 0 28.55 -999 ? CD CD A1001 >GLY.B 64 0.90 13.31 5.46 1.73 13.42 5.53 1.32 13.37 5.49 1 0 31.97 -999 ? CD CD A1001