REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-JUL-04 1WN9 COMPND THE HYPOTHETICAL PROTEIN (TT1805); COMPND 3 CHAIN: A; 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_STRAIN: B834(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET11 AUTHOR A.A.PIOSZAK,S.KISHISHITA,M.SHIROUZU,S.KURAMITSU,S.YOKOYAMA,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 6 8 HET MSE A 99 8 HET MSE A 115 8 HET ACY A 200 4 HET ACY A 201 4 SITE 1 AC1 5 ALA A 9 PRO A 10 ARG A 11 VAL A 12 SITE 1 AC2 6 LEU A 21 LEU A 24 PRO A 96 GLY A 97 >MET?A 1 15.26 42.29 -7.55 14.97 46.05 -5.61 15.11 44.17 -6.58 2 0 20.59 -999 ? O ACY A 200 >VAL^A 2 16.18 40.24 -4.51 17.99 39.11 -5.04 17.09 39.68 -4.77 3 0 18.80 -999 ? O ACY A 200 >ARG^A 3 12.82 43.11 1.07 11.59 45.61 2.35 12.20 44.36 1.71 2 0 15.63 -999 ? O ACY A 200 >VAL.A 4 18.23 40.36 1.79 20.00 39.94 0.54 19.11 40.15 1.16 3 0 12.53 -999 ? O ACY A 200 >GLY.A 5 18.92 41.52 5.28 18.16 41.26 5.02 18.54 41.39 5.15 1 0 8.56 -999 ? O ACY A 200 >MET?A 6 16.51 42.90 7.81 14.87 40.59 11.03 15.69 41.74 9.42 2 0 7.73 -999 ? O ACY A 200 >ARG.A 7 12.62 48.69 10.11 10.67 50.30 11.84 11.65 49.50 10.97 2 0 11.72 -999 ? O ACY A 201 >ALA.A 8 17.72 47.33 12.24 16.68 47.61 13.35 17.20 47.47 12.80 2 0 7.21 -999 ? CH3 ACY A 200 >ALA~A 9 19.94 44.23 11.98 19.20 42.97 11.65 19.57 43.60 11.81 2 0 -3.55 -999 ? O ACY A 200s >PRO~A 10 23.45 46.62 12.85 22.73 45.36 11.13 23.09 45.99 11.99 3 0 -3.43 -999 ? OXT ACY A 200s >ARG~A 11 27.43 42.23 14.67 27.09 44.53 16.66 27.26 43.38 15.66 2 0 -4.57 -999 ? OXT ACY A 200s >VAL~A 12 23.09 39.87 9.92 21.47 38.67 10.74 22.28 39.27 10.33 3 0 -3.84 -999 ? O ACY A 200s >SER~A 13 22.36 42.14 6.97 20.41 43.39 7.67 21.39 42.77 7.32 2 0 6.02 -999 ? O ACY A 200 >LEU~A 14 27.15 43.13 7.10 29.06 43.93 6.41 28.11 43.53 6.75 3 0 8.80 -999 ? OXT ACY A 200 >GLU~A 15 26.50 36.40 7.29 26.10 35.28 9.09 26.30 35.84 8.19 2 0 8.66 -999 ? O ACY A 200 >ALA~A 16 23.49 38.36 3.95 22.06 38.71 4.30 22.77 38.53 4.12 2 0 9.43 -999 ? O ACY A 200 >LEU~A 17 25.17 42.42 1.90 25.25 43.97 0.42 25.21 43.19 1.16 3 0 12.49 -999 ? O ACY A 200 >LYS~A 18 28.24 39.25 1.42 32.24 40.65 6.01 30.24 39.95 3.72 2 0 12.34 -999 ? OXT ACY A 200 >ALA~A 19 26.53 35.93 0.71 25.54 35.23 1.61 26.03 35.58 1.16 2 0 13.75 -999 ? O ACY A 200 >ALA~A 20 24.45 37.28 -2.19 23.27 38.28 -2.07 23.86 37.78 -2.13 2 0 15.71 -999 ? O ACY A 200 >LEU~A 21 27.99 40.48 -2.91 28.95 42.14 -3.92 28.47 41.31 -3.42 3 0 -17.77 -999 ? O ACY A 200s >GLY~A 22 30.02 36.65 -3.51 30.07 37.49 -3.61 30.05 37.07 -3.56 1 0 19.17 -999 ? O ACY A 200 >GLY.A 23 32.92 37.54 -5.77 32.17 37.67 -6.04 32.54 37.60 -5.91 1 0 22.21 -999 ? O ACY A 200 >LEU.A 24 29.35 39.89 -8.10 27.97 40.45 -9.67 28.66 40.17 -8.89 3 0 -23.08 -999 ? O ACY A 200s >LYS.A 25 32.75 42.49 -9.79 37.83 41.47 -8.23 35.29 41.98 -9.01 2 0 26.54 -999 ? O ACY A 200 >LEU.A 26 30.62 46.18 -8.13 29.26 45.06 -6.94 29.94 45.62 -7.53 3 0 22.46 -999 ? O ACY A 200 >SER.A 27 32.82 48.28 -11.85 33.39 47.13 -13.88 33.10 47.70 -12.86 2 0 29.79 -999 ? O ACY A 200 >GLU.A 28 30.43 48.54 -16.08 31.68 50.26 -16.29 31.05 49.40 -16.19 2 0 32.11 -999 ? O ACY A 200 >ALA.A 29 27.40 49.21 -10.71 27.63 48.25 -9.51 27.51 48.73 -10.11 2 0 24.23 -999 ? O ACY A 200 >LYS^A 30 25.61 52.15 -9.09 24.60 54.03 -14.19 25.11 53.08 -11.64 2 0 29.06 -999 ? O ACY A 201 >VAL^A 31 25.37 51.96 -5.30 26.93 51.12 -4.02 26.15 51.54 -4.66 3 0 20.72 -999 ? O ACY A 200 >TYR^A 32 21.09 54.14 -5.84 21.33 54.72 -8.57 21.21 54.43 -7.20 3 0 21.63 -999 ? O ACY A 201 >LEU^A 33 23.66 55.01 0.80 25.22 53.71 1.63 24.44 54.36 1.21 3 0 17.03 -999 ? OXT ACY A 200 >ILE^A 34 17.77 54.45 0.79 16.71 53.99 0.00 17.24 54.22 0.39 3 0 14.12 -999 ? O ACY A 201 >THR^A 35 18.89 57.41 4.35 20.38 58.87 4.97 19.64 58.14 4.66 2 0 12.69 -999 ? O ACY A 201 >ASP^A 36 15.85 58.71 7.80 17.22 58.19 9.36 16.53 58.45 8.58 2 0 9.23 -999 ? O ACY A 201 >TRP.A 37 16.93 66.03 7.29 13.91 68.48 6.67 15.42 67.25 6.98 3 0 7.70 -999 ? OXT ACY A 201 >GLN.A 38 17.70 61.01 11.29 15.80 60.98 12.25 16.75 61.00 11.77 2 0 7.26 -999 ? CH3 ACY A 201 >ASP.A 39 19.10 66.91 13.80 19.95 68.77 14.32 19.53 67.84 14.06 2 0 12.95 -999 ? CH3 ACY A 201 >LYS~A 40 22.82 64.95 12.21 25.19 69.78 13.75 24.01 67.36 12.98 2 0 17.88 -999 ? CH3 ACY A 201 >ARG~A 41 26.56 61.57 7.03 25.15 61.67 4.32 25.86 61.62 5.68 2 0 16.97 -999 ? OXT ACY A 201 >ASP~A 42 26.00 61.31 14.71 24.73 61.86 16.31 25.36 61.58 15.51 2 0 16.75 -999 ? CH3 ACY A 201 >GLN~A 43 21.18 61.66 15.38 19.95 63.36 15.68 20.56 62.51 15.53 2 0 12.06 -999 ? CH3 ACY A 201 >ALA~A 44 21.15 58.26 10.45 21.97 58.78 9.28 21.56 58.52 9.86 2 0 13.64 -999 ? O ACY A 201 >ARG.A 45 16.16 54.09 9.60 14.98 52.79 12.16 15.57 53.44 10.88 2 0 11.24 -999 ? O ACY A 201 >TYR^A 46 22.81 54.86 5.75 24.13 57.22 6.44 23.47 56.04 6.09 3 0 15.03 -999 ? OXT ACY A 200 >ALA^A 47 19.14 50.97 3.36 17.68 51.07 2.90 18.41 51.02 3.13 2 0 14.56 -999 ? O ACY A 200 >LEU^A 48 22.21 48.86 0.53 23.89 48.36 -0.80 23.05 48.61 -0.13 3 0 14.99 -999 ? O ACY A 200 >LEU^A 49 18.85 50.44 -3.92 17.55 50.00 -5.59 18.20 50.22 -4.76 3 0 20.12 -999 ? O ACY A 201 >LEU^A 50 23.50 46.78 -4.82 25.51 46.28 -5.26 24.50 46.53 -5.04 3 0 18.98 -999 ? O ACY A 200 >HIS^A 51 21.21 49.84 -11.10 20.57 49.84 -13.09 20.89 49.84 -12.10 3 0 26.57 -999 ? O ACY A 200 >THR.A 52 24.71 46.27 -10.98 24.53 44.17 -10.42 24.62 45.22 -10.70 2 0 23.85 -999 ? O ACY A 200 >GLY.A 53 23.40 46.85 -14.47 23.24 46.10 -14.07 23.32 46.48 -14.27 1 0 28.15 -999 ? O ACY A 200 >LYS.A 54 22.58 43.16 -14.82 28.18 41.81 -17.37 25.38 42.49 -16.10 2 0 31.15 -999 ? O ACY A 200 >LYS.A 55 20.56 42.66 -11.60 24.31 38.01 -9.40 22.43 40.34 -10.50 2 0 23.01 -999 ? O ACY A 200 >ASP^A 56 18.35 45.63 -8.68 18.47 46.66 -10.49 18.41 46.14 -9.58 2 0 24.46 -999 ? O ACY A 200 >LEU^A 57 20.81 43.18 -4.37 21.81 42.72 -2.51 21.31 42.95 -3.44 3 0 16.70 -999 ? O ACY A 200 >LEU^A 58 16.34 45.98 -1.96 15.25 47.59 -1.00 15.80 46.79 -1.48 3 0 16.76 -999 ? O ACY A 200 >VAL^A 59 18.81 45.57 1.83 20.74 45.02 2.69 19.77 45.29 2.26 3 0 11.73 -999 ? O ACY A 200 >PRO^A 60 16.00 45.26 5.15 16.75 46.87 3.82 16.38 46.07 4.49 3 0 11.30 -999 ? O ACY A 200 >ASP^A 61 16.33 51.23 7.11 14.47 50.58 7.89 15.40 50.91 7.50 2 0 12.39 -999 ? O ACY A 201 >ALA^A 62 19.82 48.05 8.63 20.06 46.65 8.02 19.94 47.35 8.32 2 0 7.39 -999 ? O ACY A 200 >PHE^A 63 23.76 48.79 6.68 23.75 46.26 5.44 23.76 47.52 6.06 3 0 9.13 -999 ? OXT ACY A 200 >GLY.A 64 24.23 53.36 10.18 24.18 52.74 10.69 24.20 53.05 10.44 1 0 10.79 -999 ? OXT ACY A 200 >PRO.A 65 25.12 56.91 12.39 24.72 54.77 12.91 24.92 55.84 12.65 3 0 12.64 -999 ? OXT ACY A 200 >ALA.A 66 21.06 54.62 14.29 19.96 54.67 13.24 20.51 54.64 13.76 2 0 11.84 -999 ? OXT ACY A 200 >PHE.A 67 20.25 50.29 13.35 18.06 50.94 11.70 19.16 50.61 12.53 3 0 8.56 -999 ? OXT ACY A 200 >PRO.A 68 22.71 49.23 19.20 23.76 49.66 17.26 23.24 49.44 18.23 3 0 7.29 -999 ? OXT ACY A 200 >GLY~A 69 27.16 48.12 15.31 26.61 48.70 15.08 26.89 48.41 15.19 1 0 6.14 -999 ? OXT ACY A 200 >GLY~A 70 25.47 49.86 12.38 26.17 50.07 12.68 25.82 49.97 12.53 1 0 7.03 -999 ? OXT ACY A 200 >GLU~A 71 29.50 54.63 11.99 29.77 56.39 13.12 29.63 55.51 12.55 2 0 14.52 -999 ? OXT ACY A 200 >GLU~A 72 31.95 47.59 12.73 32.38 46.47 14.52 32.17 47.03 13.63 2 0 9.49 -999 ? OXT ACY A 200 >ALA~A 73 28.66 47.51 9.38 27.25 46.92 9.70 27.95 47.21 9.54 2 0 6.88 -999 ? OXT ACY A 200 >LEU~A 74 27.50 51.78 7.38 26.88 53.30 6.00 27.19 52.54 6.69 3 0 12.43 -999 ? OXT ACY A 200 >SER~A 75 31.89 51.09 6.90 34.04 51.81 7.73 32.97 51.45 7.32 2 0 15.02 -999 ? OXT ACY A 200 >GLU~A 76 33.11 46.30 8.43 32.86 44.61 9.65 32.99 45.46 9.04 2 0 10.56 -999 ? OXT ACY A 200 >LEU~A 77 28.41 47.74 3.79 26.86 47.40 2.32 27.63 47.57 3.06 3 0 12.62 -999 ? OXT ACY A 200 >VAL~A 78 31.27 50.35 1.68 30.80 52.52 1.62 31.03 51.43 1.65 3 0 16.74 -999 ? OXT ACY A 200 >GLY~A 79 34.82 48.97 1.96 34.11 48.61 1.65 34.47 48.79 1.81 1 0 17.63 -999 ? OXT ACY A 200 >LEU~A 80 32.56 44.75 1.09 32.08 42.76 0.38 32.32 43.76 0.73 3 0 16.14 -999 ? OXT ACY A 200 >LEU~A 81 30.65 48.24 -2.31 28.61 47.56 -2.05 29.63 47.90 -2.18 3 0 18.08 -999 ? OXT ACY A 200 >LEU~A 82 35.68 50.41 -2.24 35.19 52.52 -2.02 35.43 51.47 -2.13 3 0 21.82 -999 ? OXT ACY A 200 >ALA~A 83 37.15 46.27 -2.98 37.30 45.32 -1.82 37.23 45.80 -2.40 2 0 21.28 -999 ? OXT ACY A 200 >GLN~A 84 34.02 42.79 -4.09 32.64 41.21 -3.68 33.33 42.00 -3.88 2 0 19.87 -999 ? O ACY A 200 >GLY.A 85 35.14 47.61 -7.90 34.62 47.72 -7.41 34.88 47.66 -7.65 1 0 25.37 -999 ? OXT ACY A 200 >ALA.A 86 32.14 49.80 -7.27 31.04 49.60 -6.19 31.59 49.70 -6.73 2 0 22.63 -999 ? OXT ACY A 200 >ARG.A 87 36.16 53.14 -7.52 37.41 50.48 -6.58 36.79 51.81 -7.05 2 0 26.03 -999 ? OXT ACY A 200 >ARG^A 88 29.01 54.97 -12.16 31.16 54.03 -14.17 30.08 54.50 -13.17 2 0 31.27 -999 ? OXT ACY A 200 >PHE^A 89 29.56 54.75 -3.57 31.10 52.42 -3.17 30.33 53.59 -3.37 3 0 21.46 -999 ? OXT ACY A 200 >TYR^A 90 24.28 57.66 -7.03 25.42 57.35 -9.58 24.85 57.51 -8.30 3 0 23.97 -999 ? OXT ACY A 201 >GLU^A 91 22.56 59.62 0.91 23.68 60.49 2.45 23.12 60.06 1.68 2 0 16.34 -999 ? OXT ACY A 201 >ALA^A 92 18.81 59.37 -1.53 17.94 58.35 -2.21 18.37 58.86 -1.87 2 0 14.84 -999 ? O ACY A 201 >VAL^A 93 17.17 61.19 1.36 18.15 62.82 2.38 17.66 62.01 1.87 3 0 11.14 -999 ? OXT ACY A 201 >VAL^A 94 13.70 60.30 2.56 13.69 58.15 1.94 13.69 59.22 2.25 3 0 8.67 -999 ? O ACY A 201 >SER~A 95 11.52 61.35 5.48 9.17 60.90 4.95 10.35 61.13 5.22 2 0 4.03 -999 ? O ACY A 201 >PRO~A 96 12.81 60.94 9.61 11.82 59.65 8.09 12.32 60.29 8.85 3 0 -3.90 -999 ? O ACY A 201s >GLY~A 97 8.13 58.29 8.46 8.58 58.27 7.82 8.35 58.28 8.14 1 0 -3.23 -999 ? O ACY A 201s >GLU~A 98 6.72 59.08 3.88 4.94 57.92 3.96 5.83 58.50 3.92 2 0 7.09 -999 ? O ACY A 201 >MET?A 99 11.24 54.99 4.77 14.61 53.99 4.25 12.93 54.49 4.51 2 0 10.65 -999 ? O ACY A 201 >THR~A 100 9.48 51.66 5.21 8.99 50.40 6.89 9.23 51.03 6.05 2 0 11.24 -999 ? O ACY A 201 >ALA~A 101 6.81 52.54 2.67 5.84 53.70 2.75 6.33 53.12 2.71 2 0 10.28 -999 ? O ACY A 201 >LEU~A 102 10.63 54.47 0.35 11.92 55.17 -1.24 11.27 54.82 -0.44 3 0 11.77 -999 ? O ACY A 201 >LEU~A 103 12.10 49.79 1.89 14.03 50.60 2.44 13.06 50.20 2.16 3 0 13.86 -999 ? O ACY A 201 >ASP~A 104 6.98 48.14 1.22 7.66 47.29 3.04 7.32 47.71 2.13 2 0 15.36 -999 ? O ACY A 201 >LEU.A 105 7.90 51.01 -3.85 7.10 52.99 -3.71 7.50 52.00 -3.78 3 0 15.85 -999 ? O ACY A 201 >PRO~A 106 5.06 48.00 -6.64 7.13 47.90 -5.83 6.10 47.95 -6.23 3 0 20.43 -999 ? O ACY A 201 >PRO~A 107 10.55 44.62 -7.16 10.25 46.82 -7.27 10.40 45.72 -7.22 3 0 22.60 -999 ? O ACY A 201 >GLU~A 108 10.29 47.54 -12.73 12.01 48.08 -13.85 11.15 47.81 -13.29 2 0 26.61 -999 ? O ACY A 201 >GLU~A 109 6.98 53.10 -7.52 6.68 54.47 -9.11 6.83 53.78 -8.32 2 0 19.42 -999 ? O ACY A 201 >LEU~A 110 11.87 50.62 -5.12 13.07 50.82 -3.31 12.47 50.72 -4.21 3 0 17.39 -999 ? O ACY A 201 >LEU~A 111 14.65 50.78 -9.50 16.60 50.08 -10.15 15.62 50.43 -9.83 3 0 22.84 -999 ? O ACY A 201 >LYS~A 112 12.78 54.75 -10.41 7.83 57.63 -13.07 10.31 56.19 -11.74 2 0 22.32 -999 ? O ACY A 201 >ARG~A 113 9.77 57.72 -4.41 6.77 57.11 -4.55 8.27 57.42 -4.48 2 0 14.26 -999 ? O ACY A 201 >VAL~A 114 15.57 56.29 -5.73 16.45 54.79 -4.39 16.01 55.54 -5.06 3 0 16.88 -999 ? O ACY A 201 >MET?A 115 17.41 56.91 -8.99 18.09 54.30 -12.16 17.75 55.60 -10.58 2 0 24.19 -999 ? O ACY A 201 >ALA~A 116 15.41 60.10 -9.52 13.88 60.19 -9.68 14.64 60.14 -9.60 2 0 19.11 -999 ? OXT ACY A 201 >ILE~A 117 15.18 61.56 -4.92 14.06 60.89 -4.18 14.62 61.22 -4.55 3 0 14.43 -999 ? OXT ACY A 201 >ALA~A 118 19.69 60.43 -5.43 20.17 58.99 -5.54 19.93 59.71 -5.48 2 0 18.59 -999 ? OXT ACY A 201 >ASN^A 119 22.92 63.89 -4.69 21.61 65.47 -5.16 22.26 64.68 -4.92 2 0 18.77 -999 ? OXT ACY A 201 >PRO^A 120 26.10 62.43 -8.33 25.71 61.76 -6.24 25.91 62.10 -7.29 3 0 23.28 -999 ? OXT ACY A 201 >THR.A 121 28.13 60.99 -2.87 26.76 60.82 -1.20 27.44 60.91 -2.04 2 0 20.56 -999 ? OXT ACY A 201 >ASP~A 122 32.55 61.55 -1.16 34.56 61.11 -1.00 33.55 61.33 -1.08 2 0 25.88 -999 ? OXT ACY A 200 >PRO~A 123 33.30 56.34 -2.15 31.96 57.45 -0.75 32.63 56.90 -1.45 3 0 22.63 -999 ? OXT ACY A 200 >GLY~A 124 34.61 58.12 2.05 33.81 58.28 2.07 34.21 58.20 2.06 1 0 22.13 -999 ? OXT ACY A 200 >ILE~A 125 30.76 60.69 3.80 29.84 61.27 2.87 30.30 60.98 3.33 3 0 21.80 -999 ? OXT ACY A 200 >TYR~A 126 28.94 56.20 3.49 27.03 57.56 2.02 27.99 56.88 2.75 3 0 18.28 -999 ? OXT ACY A 200 >LEU~A 127 35.34 54.97 5.01 35.45 53.49 3.41 35.40 54.23 4.21 3 0 19.00 -999 ? OXT ACY A 200