REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 07-OCT-05 2B8M COMPND HYPOTHETICAL PROTEIN MJ0764; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII; SOURCE 3 ORGANISM_TAXID: 2190; SOURCE 4 GENE: 1499583; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: HK100::SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 39 8 HET MSE A 57 8 HET MSE A 83 8 HET SO4 A 117 5 HET SO4 A 118 5 HET SO4 A 119 5 HET CL A 120 1 HET EDO A 121 4 HET EDO A 122 4 HET EDO A 123 4 SITE 1 AC1 9 LYS A 19 GLN A 27 ASN A 45 LYS A 99 SITE 1 AC2 7 TYR A 6 VAL A 21 ASN A 22 LYS A 41 SITE 1 AC3 4 HIS A 25 PRO A 101 HOH A 135 HOH A 153 SITE 1 AC4 5 THR A 23 HIS A 25 HIS A 49 HOH A 134 SITE 1 AC5 6 VAL A 16 VAL A 17 TYR A 43 ASN A 80 SITE 1 AC6 3 GLN A 64 GLU A 65 HIS A 67 SITE 1 AC7 7 HIS A 42 MSE A 83 VAL A 97 HOH A 151 >GLY.A 0 30.44 -23.16 33.89 30.80 -23.55 33.23 30.62 -23.36 33.56 1 0 17.59 -999 ? CL CL A 120 >MET?A 1 29.28 -21.21 30.86 25.31 -20.02 31.25 27.30 -20.61 31.06 2 0 16.56 -999 ? CL CL A 120 >ILE.A 2 31.64 -19.44 27.03 32.22 -19.77 25.84 31.93 -19.61 26.43 3 0 13.49 -999 ? CL CL A 120 >GLU.A 3 26.79 -16.72 28.73 26.45 -18.60 27.78 26.62 -17.66 28.26 2 0 14.71 -999 ? CL CL A 120 >VAL.A 5 25.21 -12.82 32.86 23.56 -14.09 32.22 24.39 -13.45 32.54 3 0 13.03 -999 ? CL CL A 120 >TYR.A 6 26.33 -8.48 34.38 29.15 -8.75 34.45 27.74 -8.61 34.42 3 0 -9.16 -999 ? CL CL A 120s >GLU.A 7 19.55 -10.81 35.64 18.63 -12.06 37.08 19.09 -11.44 36.36 2 0 13.42 -999 ? O2 EDO A 121 >PHE.A 8 19.04 -4.01 32.86 17.83 -4.16 30.35 18.44 -4.09 31.61 3 0 11.67 -999 ? O2 EDO A 121 >LYS.A 9 15.95 -3.81 36.83 13.39 -2.12 42.34 14.67 -2.96 39.58 2 0 6.39 -999 ? O2 EDO A 121 >ARG.A 10 12.85 -6.76 32.28 11.07 -8.73 33.83 11.96 -7.74 33.06 2 0 14.90 -999 ? O2 EDO A 121 >ASP.A 11 9.02 -1.97 34.42 8.86 -2.90 32.55 8.94 -2.44 33.48 2 0 14.72 -999 ? O2 EDO A 121 >ALA.A 12 11.72 0.63 37.59 13.16 0.86 37.88 12.44 0.75 37.74 2 0 7.68 -999 ? O2 EDO A 121 >THR.A 14 12.22 4.49 41.63 11.98 2.84 43.00 12.10 3.66 42.32 2 0 7.82 -999 ? O2 EDO A 121 >LYS.A 15 15.74 5.84 41.63 20.25 10.06 43.22 17.99 7.95 42.43 2 0 7.72 -999 ? O1 EDO A 121 >VAL^A 16 18.06 3.02 40.55 17.19 1.27 39.54 17.62 2.14 40.05 3 0 -3.49 -999 ? O2 EDO A 121s >VAL^A 17 21.87 3.22 40.22 23.03 5.05 40.61 22.45 4.14 40.41 3 0 -4.10 -999 ? O1 EDO A 121s >GLU^A 18 20.84 -1.26 39.05 19.47 -2.57 38.17 20.15 -1.92 38.61 2 0 5.08 -999 ? O2 EDO A 121 >LYS^A 19 26.87 -0.50 38.76 30.85 3.21 41.00 28.86 1.36 39.88 2 0 -2.66 -999 ? O2 SO4 A 117s >LEU^A 20 25.60 -4.07 36.05 23.54 -4.46 36.62 24.57 -4.26 36.33 3 0 8.77 -999 ? C2 EDO A 121 >VAL^A 21 29.71 -4.45 34.76 29.56 -5.18 32.69 29.63 -4.81 33.73 3 0 -7.33 -999 ? CL CL A 120s >ASN^A 22 33.12 -3.16 37.45 34.71 -1.95 38.19 33.92 -2.56 37.82 2 0 -6.00 -999 ? O1 SO4 A 117s >THR.A 23 35.94 -5.25 34.05 34.94 -5.91 32.23 35.44 -5.58 33.14 2 0 -3.05 -999 ? CL CL A 120s >GLU.A 24 41.02 -6.41 33.95 41.77 -5.02 35.33 41.39 -5.72 34.64 2 0 7.43 -999 ? O3 SO4 A 119 >HIS.A 25 38.90 -5.35 28.65 40.49 -6.72 28.64 39.70 -6.03 28.64 3 0 3.68 -999 ? O2 SO4 A 119s >VAL.A 26 34.79 -1.57 30.38 32.96 -2.22 29.23 33.87 -1.90 29.80 3 0 5.12 -999 ? CL CL A 120 >GLN^A 27 33.73 0.54 34.63 34.19 2.19 35.90 33.96 1.37 35.27 2 0 -3.04 -999 ? O1 SO4 A 117s >ILE^A 28 27.97 -1.66 31.20 27.60 -2.14 29.88 27.79 -1.90 30.54 3 0 8.94 -999 ? CL CL A 120 >ASN^A 29 26.34 2.14 35.42 28.32 1.97 36.13 27.33 2.05 35.78 2 0 5.41 -999 ? O2 SO4 A 117 >HIS^A 30 19.89 -0.06 34.24 17.80 0.05 34.18 18.85 0.00 34.21 3 0 8.22 -999 ? O2 EDO A 121 >ILE^A 31 21.26 5.49 35.76 22.17 6.38 36.36 21.72 5.93 36.06 3 0 6.12 -999 ? O1 EDO A 123 >VAL^A 32 16.78 5.14 36.40 15.12 3.75 36.19 15.95 4.44 36.29 3 0 8.16 -999 ? O2 EDO A 121 >LEU^A 33 16.83 9.80 37.09 18.86 10.07 37.75 17.84 9.94 37.42 3 0 9.59 -999 ? O1 EDO A 123 >PRO^A 34 12.53 7.94 40.12 13.04 9.21 38.35 12.79 8.57 39.23 3 0 10.72 -999 ? O1 EDO A 121 >ARG.A 35 8.52 15.62 36.68 7.57 15.46 33.76 8.05 15.54 35.22 2 0 20.60 -999 ? O1 EDO A 123 >GLY.A 36 13.16 15.54 39.93 13.53 14.87 39.70 13.35 15.21 39.82 1 0 15.47 -999 ? O1 EDO A 121 >GLU.A 37 14.84 11.28 41.58 15.10 11.34 43.68 14.97 11.31 42.63 2 0 10.44 -999 ? O1 EDO A 121 >GLN.A 38 20.39 15.89 40.88 20.36 17.99 40.73 20.37 16.94 40.80 2 0 8.25 -999 ? O3 SO4 A 118 >MET?A 39 23.17 12.23 39.65 22.63 8.98 39.02 22.90 10.61 39.34 2 0 6.03 -999 ? O1 EDO A 123 >PRO.A 40 26.31 11.65 42.61 25.70 13.26 41.19 26.01 12.46 41.90 3 0 7.98 -999 ? O1 EDO A 123 >LYS.A 41 28.10 16.48 39.68 27.49 22.25 38.44 27.79 19.36 39.06 2 0 -2.50 -999 ? O3 SO4 A 118s >HIS^A 42 30.87 12.81 38.11 29.82 11.66 36.71 30.34 12.23 37.41 3 0 -4.11 -999 ? O2 EDO A 123s >TYR^A 43 35.73 17.03 36.45 35.82 19.81 36.72 35.78 18.42 36.58 3 0 -10.62 -999 ? O3 SO4 A 118s >SER.A 44 34.08 11.98 33.87 34.59 12.92 31.73 34.33 12.45 32.80 2 0 6.52 -999 ? O2 EDO A 123 >ASN.A 45 36.90 8.84 36.19 35.50 7.25 36.57 36.20 8.05 36.38 2 0 -3.15 -999 ? O4 SO4 A 117s >SER.A 46 36.79 7.84 31.42 37.23 5.60 30.39 37.01 6.72 30.91 2 0 8.35 -999 ? O1 SO4 A 117 >TYR.A 47 37.28 8.51 26.47 39.71 9.81 26.20 38.50 9.16 26.34 3 0 11.08 -999 ? O4 SO4 A 119 >VAL^A 48 31.51 8.05 28.41 30.66 8.82 30.30 31.08 8.43 29.35 3 0 5.19 -999 ? C2 EDO A 123 >HIS^A 49 29.66 6.55 24.13 31.24 7.08 22.86 30.45 6.82 23.50 3 0 -10.87 -999 ? C1 EDO A 123s >LEU^A 50 24.66 8.96 28.17 25.61 9.89 29.87 25.14 9.43 29.02 3 0 5.82 -999 ? C1 EDO A 123 >ILE^A 51 22.77 3.76 25.74 23.19 2.65 25.01 22.98 3.21 25.37 3 0 11.30 -999 ? C1 EDO A 123 >ILE^A 52 18.77 8.23 26.42 18.66 9.57 26.95 18.72 8.90 26.69 3 0 11.67 -999 ? O1 EDO A 123 >ILE^A 53 16.45 2.81 26.72 17.08 1.67 27.27 16.76 2.24 26.99 3 0 14.49 -999 ? O1 EDO A 123 >GLY.A 55 12.42 9.72 28.99 12.93 9.55 28.40 12.68 9.63 28.69 1 0 15.78 -999 ? O1 EDO A 123 >GLU^A 56 14.25 15.31 27.88 12.84 16.78 27.31 13.54 16.04 27.60 2 0 14.30 -999 ? O2 EDO A 122 >MET?A 57 17.86 13.74 30.14 21.89 12.38 29.79 19.88 13.06 29.97 2 0 8.08 -999 ? O1 EDO A 123 >THR^A 58 19.03 17.24 30.93 17.83 18.93 31.54 18.43 18.08 31.23 2 0 11.51 -999 ? O2 EDO A 122 >LEU^A 59 23.32 16.31 29.43 25.19 15.23 29.44 24.26 15.77 29.43 3 0 9.16 -999 ? C2 EDO A 123 >THR^A 60 24.96 20.13 31.63 24.16 21.81 32.74 24.56 20.97 32.19 2 0 8.52 -999 ? O1 EDO A 122 >LEU^A 61 28.95 19.28 29.29 28.72 17.18 28.88 28.83 18.23 29.09 3 0 9.19 -999 ? O1 EDO A 122 >GLU.A 62 33.27 21.43 30.77 34.61 21.44 32.45 33.94 21.43 31.61 2 0 10.81 -999 ? O1 SO4 A 118 >GLN.A 64 28.54 23.34 26.98 28.33 21.70 25.63 28.44 22.52 26.31 2 0 -5.15 -999 ? O1 EDO A 122s >GLU.A 65 23.05 27.90 27.77 22.95 28.84 29.67 23.00 28.37 28.72 2 0 -5.61 -999 ? O1 EDO A 122s >PRO.A 66 20.34 23.97 30.99 22.01 23.17 29.74 21.18 23.57 30.36 3 0 6.95 -999 ? O2 EDO A 122 >HIS^A 67 23.06 21.10 25.34 24.38 22.60 24.71 23.72 21.85 25.02 3 0 -3.90 -999 ? O2 EDO A 122s >ASN^A 68 16.66 18.41 26.57 16.26 19.81 28.12 16.46 19.11 27.34 2 0 10.17 -999 ? O2 EDO A 122 >TYR^A 69 20.77 14.78 24.62 22.65 16.61 23.63 21.71 15.69 24.12 3 0 10.14 -999 ? O2 EDO A 122 >LYS^A 70 15.49 11.94 24.69 10.87 15.28 24.42 13.18 13.61 24.55 2 0 16.43 -999 ? O2 EDO A 122 >GLU.A 71 13.63 6.16 23.90 11.67 5.28 23.97 12.65 5.72 23.93 2 0 19.16 -999 ? O1 EDO A 123 >GLY.A 72 16.80 7.15 21.02 17.22 7.55 21.59 17.01 7.35 21.30 1 0 17.21 -999 ? C1 EDO A 123 >ASN.A 73 19.98 10.56 22.30 19.05 12.02 21.05 19.51 11.29 21.68 2 0 14.72 -999 ? O2 EDO A 122 >ILE^A 74 24.21 6.84 21.85 24.78 5.54 21.76 24.49 6.19 21.80 3 0 12.88 -999 ? C1 EDO A 123 >VAL^A 75 25.45 10.85 23.94 24.47 12.64 24.76 24.96 11.74 24.35 3 0 10.61 -999 ? C1 EDO A 123 >TYR^A 76 31.61 11.06 23.11 34.35 11.39 23.49 32.98 11.23 23.30 3 0 11.52 -999 ? C2 EDO A 123 >VAL^A 77 30.94 12.80 26.91 29.98 13.60 28.70 30.46 13.20 27.81 3 0 7.34 -999 ? C2 EDO A 123 >PRO.A 78 34.35 14.88 25.31 34.01 13.14 26.69 34.18 14.01 26.00 3 0 10.48 -999 ? C2 EDO A 123 >PHE.A 79 39.33 11.16 30.34 41.25 11.08 32.34 40.29 11.12 31.34 3 0 10.77 -999 ? O2 EDO A 123 >ASN.A 80 39.26 15.03 31.93 40.53 14.47 33.50 39.90 14.75 32.71 2 0 -11.65 -999 ? O2 EDO A 123s >VAL.A 81 34.67 16.77 31.56 33.76 17.00 29.54 34.21 16.88 30.55 3 0 9.57 -999 ? C2 EDO A 123 >LYS^A 82 32.45 18.25 34.31 32.70 23.45 37.02 32.58 20.85 35.66 2 0 5.86 -999 ? O1 SO4 A 118 >MET?A 83 28.97 16.86 33.97 29.69 12.75 32.91 29.33 14.81 33.44 2 0 -3.44 -999 ? C2 EDO A 123s >LEU^A 84 25.12 18.12 36.15 23.76 18.30 37.77 24.44 18.21 36.96 3 0 6.55 -999 ? O3 SO4 A 118 >ILE^A 85 22.92 13.02 34.44 23.06 11.80 33.67 22.99 12.41 34.06 3 0 5.50 -999 ? O1 EDO A 123 >GLN^A 86 20.06 17.78 36.66 19.60 19.84 36.57 19.83 18.81 36.62 2 0 9.10 -999 ? O3 SO4 A 118 >ASN.A 87 15.14 12.96 35.23 13.23 12.63 34.30 14.19 12.79 34.77 2 0 14.33 -999 ? O1 EDO A 123 >ILE.A 88 14.23 18.80 34.46 14.74 20.12 34.75 14.48 19.46 34.60 3 0 14.45 -999 ? O3 SO4 A 118 >ASN.A 89 11.89 17.48 30.62 12.71 19.45 30.85 12.30 18.46 30.74 2 0 14.20 -999 ? O2 EDO A 122 >SER.A 90 10.17 13.24 32.04 12.21 11.89 31.77 11.19 12.57 31.90 2 0 15.46 -999 ? O1 EDO A 123 >ASP.A 91 7.08 10.12 34.13 5.34 11.33 34.04 6.21 10.73 34.09 2 0 19.72 -999 ? O2 EDO A 121 >ILE^A 92 10.57 6.92 34.14 10.94 6.23 35.43 10.76 6.57 34.79 3 0 13.11 -999 ? O2 EDO A 121 >LEU^A 93 15.51 9.84 32.90 17.27 10.56 31.80 16.39 10.20 32.35 3 0 11.02 -999 ? O1 EDO A 123 >GLU^A 94 16.10 2.93 32.04 14.84 1.25 31.85 15.47 2.09 31.94 2 0 11.52 -999 ? O2 EDO A 121 >PHE^A 95 20.93 7.16 31.46 21.78 8.45 33.79 21.36 7.81 32.63 3 0 6.17 -999 ? O1 EDO A 123 >PHE^A 96 22.07 0.72 29.62 20.07 -1.13 30.03 21.07 -0.20 29.83 3 0 11.89 -999 ? O1 EDO A 123 >VAL^A 97 26.40 4.34 30.99 26.89 5.74 32.60 26.64 5.04 31.79 3 0 -4.33 -999 ? C1 EDO A 123s >VAL^A 98 29.24 2.77 29.02 28.99 1.60 27.19 29.11 2.19 28.11 3 0 8.68 -999 ? C1 EDO A 123 >LYS^A 99 32.76 3.70 30.01 33.13 5.54 35.55 32.95 4.62 32.78 2 0 -2.61 -999 ? O4 SO4 A 117s >ALA.A 100 35.91 2.61 28.18 35.56 1.78 26.97 35.74 2.20 27.58 2 0 7.02 -999 ? O2 SO4 A 119 >PRO.A 101 40.46 3.52 28.83 38.42 2.65 28.64 39.44 3.09 28.74 3 0 -4.98 -999 ? O4 SO4 A 119s >HIS~A 102 38.39 0.01 34.89 37.88 0.15 36.92 38.14 0.08 35.90 3 0 5.69 -999 ? O1 SO4 A 117 >PRO~A 103 36.79 4.49 35.31 38.78 3.92 34.40 37.78 4.20 34.86 3 0 -4.51 -999 ? O1 SO4 A 117s >LYS~A 104 42.19 2.89 36.22 42.33 -3.38 36.88 42.26 -0.24 36.55 2 0 8.67 -999 ? O4 SO4 A 119 >LEU~A 106 42.26 7.28 32.17 41.61 7.25 30.12 41.94 7.26 31.15 3 0 8.73 -999 ? O4 SO4 A 119 >ASN~A 107 44.13 6.62 37.29 44.57 7.70 39.06 44.35 7.16 38.18 2 0 10.47 -999 ? O1 SO4 A 117 >ALA.A 108 48.53 7.34 35.10 48.91 5.85 35.03 48.72 6.60 35.06 2 0 11.63 -999 ? O4 SO4 A 119