REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 07-DEC-06 2O6K COMPND UPF0346 PROTEIN MW1311; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; SOURCE 3 ORGANISM_TAXID: 196620; SOURCE 4 STRAIN: MW2; SOURCE 5 GENE: MW1311; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.BENACH,M.ABASHIDZE,J.SEETHARAMAN,D.WANG,Y.FANG,R.XIAO,K.CUNNINGHAM, AUTHOR 2 L.-C.MA,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,J.F.HUNT,L.TONG, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 11 8 HET MSE A 57 8 HET MSE B 11 8 HET MSE B 57 8 >TYR.A 4 32.90 50.33 -2.12 35.53 49.51 -2.60 34.21 49.92 -2.36 3 0 1000.00 -999 ? >SER~A 5 26.98 50.18 -2.66 26.48 47.82 -2.79 26.73 49.00 -2.72 2 0 1000.00 -999 ? >PHE~A 6 23.46 50.43 2.46 22.64 50.07 5.11 23.05 50.25 3.79 3 0 1000.00 -999 ? >TYR~A 7 24.62 44.17 -0.05 24.56 41.45 0.57 24.59 42.81 0.26 3 0 1000.00 -999 ? >GLN~A 8 29.37 46.21 -2.44 30.61 46.86 -4.04 29.99 46.53 -3.24 2 0 1000.00 -999 ? >PHE~A 9 29.15 50.64 4.45 29.22 51.59 7.06 29.18 51.11 5.75 3 0 1000.00 -999 ? >VAL~A 10 27.41 46.65 5.17 25.25 46.42 5.42 26.33 46.53 5.30 3 0 1000.00 -999 ? >MET?A 11 29.54 43.68 4.38 27.80 41.16 2.88 28.67 42.42 3.63 2 0 1000.00 -999 ? >THR~A 12 32.56 45.35 5.95 32.98 47.16 4.80 32.77 46.26 5.37 2 0 1000.00 -999 ? >VAL~A 13 30.46 45.96 9.07 29.05 47.57 9.51 29.75 46.77 9.29 3 0 1000.00 -999 ? >ARG~A 14 28.62 40.20 6.53 29.09 37.18 6.30 28.86 38.69 6.41 2 0 1000.00 -999 ? >GLY.A 15 31.34 41.01 12.84 30.89 41.70 12.88 31.11 41.35 12.86 1 0 1000.00 -999 ? >ARG.A 16 30.12 48.11 14.59 30.55 50.06 12.27 30.33 49.08 13.43 2 0 1000.00 -999 ? >HIS.A 17 31.72 41.98 18.92 33.15 40.56 18.35 32.44 41.27 18.64 3 0 1000.00 -999 ? >ASP~A 18 27.15 47.25 18.54 27.46 48.27 16.66 27.31 47.76 17.60 2 0 1000.00 -999 ? >ASP~A 19 22.34 47.41 17.26 21.26 46.74 18.99 21.80 47.08 18.13 2 0 1000.00 -999 ? >LYS~A 20 24.87 47.55 13.50 26.68 53.58 13.09 25.78 50.57 13.30 2 0 1000.00 -999 ? >GLY~A 21 26.89 44.35 13.27 26.06 44.44 13.44 26.47 44.40 13.35 1 0 1000.00 -999 ? >ARG~A 22 22.76 41.70 17.80 24.73 43.23 19.60 23.74 42.47 18.70 2 0 1000.00 -999 ? >LEU~A 23 21.37 45.60 11.38 19.75 46.32 10.11 20.56 45.96 10.74 3 0 1000.00 -999 ? >ALA~A 24 24.67 43.69 9.02 26.14 43.99 9.35 25.40 43.84 9.19 2 0 1000.00 -999 ? >GLU~A 25 25.01 37.67 10.51 26.78 37.39 9.35 25.90 37.53 9.93 2 0 1000.00 -999 ? >GLU~A 26 19.58 40.15 11.18 17.88 40.80 12.29 18.73 40.48 11.74 2 0 1000.00 -999 ? >ILE~A 27 21.78 43.41 5.60 21.76 44.80 5.21 21.77 44.11 5.40 3 0 1000.00 -999 ? >PHE~A 28 25.61 37.79 4.86 26.88 35.55 3.84 26.24 36.67 4.35 3 0 1000.00 -999 ? >ASP~A 29 20.74 36.14 6.78 22.34 35.25 7.91 21.54 35.69 7.35 2 0 1000.00 -999 ? >ASP~A 30 18.05 39.79 3.62 16.28 40.30 2.51 17.17 40.05 3.07 2 0 1000.00 -999 ? >LEU.A 31 18.42 35.29 -0.41 19.59 33.63 0.34 19.00 34.46 -0.03 3 0 1000.00 -999 ? >ALA.A 32 16.51 39.40 -1.49 15.02 39.31 -1.18 15.76 39.35 -1.33 2 0 1000.00 -999 ? >PHE.A 33 19.45 44.01 1.41 19.75 46.57 2.42 19.60 45.29 1.92 3 0 1000.00 -999 ? >PRO.A 34 17.92 46.60 -1.75 18.91 44.71 -2.45 18.42 45.66 -2.10 3 0 1000.00 -999 ? >LYS.A 35 22.90 44.57 -3.49 24.34 38.44 -2.90 23.62 41.50 -3.20 2 0 1000.00 -999 ? >HIS.A 36 24.37 45.57 -7.59 25.34 43.73 -7.84 24.86 44.65 -7.72 3 0 1000.00 -999 ? >ASP.A 37 20.23 50.10 -4.28 19.04 49.54 -5.97 19.64 49.82 -5.12 2 0 1000.00 -999 ? >ASP.A 38 24.32 53.89 -3.40 23.97 55.02 -5.19 24.14 54.46 -4.29 2 0 1000.00 -999 ? >ASP~A 39 19.19 55.94 -4.04 17.69 57.42 -3.65 18.44 56.68 -3.85 2 0 1000.00 -999 ? >PHE~A 40 17.69 57.31 2.69 16.18 57.16 5.01 16.94 57.24 3.85 3 0 1000.00 -999 ? >ASN~A 41 14.15 57.17 -1.53 13.74 59.02 -0.55 13.94 58.09 -1.04 2 0 1000.00 -999 ? >ILE~A 42 16.34 52.74 -3.79 15.62 52.69 -5.06 15.98 52.71 -4.43 3 0 1000.00 -999 ? >LEU~A 43 18.12 51.54 0.85 20.07 50.84 0.22 19.09 51.19 0.54 3 0 1000.00 -999 ? >SER~A 44 14.25 52.48 2.81 13.57 54.75 2.27 13.91 53.62 2.54 2 0 1000.00 -999 ? >ASP~A 45 11.36 51.88 -1.04 9.66 50.97 -2.04 10.51 51.43 -1.54 2 0 1000.00 -999 ? >TYR~A 46 14.44 46.06 0.16 14.83 43.36 0.63 14.63 44.71 0.39 3 0 1000.00 -999 ? >ILE~A 47 14.19 48.49 5.07 15.29 48.66 5.85 14.74 48.57 5.46 3 0 1000.00 -999 ? >GLU~A 48 9.84 51.58 5.04 9.02 52.00 6.94 9.43 51.79 5.99 2 0 1000.00 -999 ? >THR~A 49 7.95 46.64 2.36 8.09 47.74 0.50 8.02 47.19 1.43 2 0 1000.00 -999 ? >HIS~A 50 10.45 43.33 -0.16 9.41 43.42 -1.98 9.93 43.38 -1.07 3 0 1000.00 -999 ? >GLY~A 51 12.27 44.18 5.49 11.54 43.80 5.48 11.90 43.99 5.49 1 0 1000.00 -999 ? >ASP.A 52 11.84 40.04 7.42 10.91 38.69 8.80 11.37 39.37 8.11 2 0 1000.00 -999 ? >PHE.A 53 16.05 43.56 8.83 16.95 43.39 6.21 16.50 43.47 7.52 3 0 1000.00 -999 ? >THR.A 54 14.74 42.14 14.42 16.00 40.39 14.75 15.37 41.27 14.59 2 0 1000.00 -999 ? >LEU.A 55 17.82 45.81 14.61 19.65 44.77 15.15 18.74 45.29 14.88 3 0 1000.00 -999 ? >PRO~A 56 15.12 48.78 17.37 15.02 48.32 15.20 15.07 48.55 16.28 3 0 1000.00 -999 ? >MET?A 57 14.40 50.96 11.86 13.68 51.24 8.57 14.04 51.10 10.21 2 0 1000.00 -999 ? >SER~A 58 16.65 53.53 13.53 16.74 53.02 15.90 16.69 53.27 14.71 2 0 1000.00 -999 ? >VAL~A 59 19.50 51.04 13.27 20.06 49.23 14.34 19.78 50.13 13.80 3 0 1000.00 -999 ? >PHE~A 60 18.03 51.21 7.24 18.18 52.22 4.66 18.11 51.71 5.95 3 0 1000.00 -999 ? >ASP~A 61 18.12 55.72 10.30 16.10 55.55 9.57 17.11 55.63 9.93 2 0 1000.00 -999 ? >ASP~A 62 22.36 54.36 13.07 21.18 55.45 14.49 21.77 54.90 13.78 2 0 1000.00 -999 ? >LEU~A 63 23.33 50.95 9.10 24.63 49.22 9.02 23.98 50.08 9.06 3 0 1000.00 -999 ? >TYR~A 64 21.85 55.34 4.29 22.07 56.44 1.75 21.96 55.89 3.02 3 0 1000.00 -999 ? >GLU~A 65 24.67 59.31 9.88 23.53 60.50 11.20 24.10 59.90 10.54 2 0 1000.00 -999 ? >GLU~A 66 29.30 54.07 9.74 29.55 52.37 10.96 29.43 53.22 10.35 2 0 1000.00 -999 ? >TYR~A 67 26.65 53.88 2.86 26.82 53.66 0.10 26.73 53.77 1.48 3 0 1000.00 -999 ? >THR~A 68 27.71 58.22 3.86 25.79 59.09 4.45 26.75 58.65 4.15 2 0 1000.00 -999 ? >GLU~A 69 29.69 60.32 8.53 29.98 60.26 10.62 29.84 60.29 9.57 2 0 1000.00 -999 ? >TRP~A 70 33.80 53.26 5.63 33.13 51.57 2.14 33.47 52.41 3.88 3 0 1000.00 -999 ? >LEU~A 71 30.84 57.43 0.74 29.93 55.92 -0.51 30.39 56.68 0.12 3 0 1000.00 -999 ? >LYS~A 72 33.26 60.78 2.23 28.31 62.57 2.48 30.78 61.67 2.36 2 0 1000.00 -999 ? >PHE~A 73 37.30 58.51 6.20 39.50 58.71 7.87 38.40 58.61 7.03 3 0 1000.00 -999 ? >LEU~A 74 36.50 56.24 0.29 36.44 54.27 1.26 36.47 55.25 0.78 3 0 1000.00 -999 ? >GLU.A 75 35.34 61.05 -1.48 34.16 62.43 -2.56 34.75 61.74 -2.02 2 0 1000.00 -999 ? >TYR.B 4 42.56 41.04 28.67 44.17 40.75 30.96 43.37 40.89 29.81 3 0 1000.00 -999 ? >SER~B 5 41.05 45.77 28.77 41.44 47.56 30.34 41.25 46.67 29.56 2 0 1000.00 -999 ? >PHE~B 6 36.80 50.34 28.59 35.20 52.33 27.49 36.00 51.34 28.04 3 0 1000.00 -999 ? >TYR~B 7 42.75 53.06 27.20 43.90 55.27 25.99 43.32 54.16 26.60 3 0 1000.00 -999 ? >GLN~B 8 44.82 47.58 25.39 45.44 49.59 25.69 45.13 48.59 25.54 2 0 1000.00 -999 ? >PHE~B 9 36.73 47.60 23.37 34.34 48.01 22.03 35.53 47.81 22.70 3 0 1000.00 -999 ? >VAL~B 10 38.50 51.56 22.64 37.79 53.23 23.86 38.15 52.40 23.25 3 0 1000.00 -999 ? >MET?B 11 41.74 51.72 20.64 43.83 53.84 22.05 42.78 52.78 21.35 2 0 1000.00 -999 ? >THR~B 12 40.09 49.26 18.25 39.65 47.45 19.40 39.87 48.35 18.82 2 0 1000.00 -999 ? >VAL~B 13 37.04 51.50 17.87 35.18 51.53 19.03 36.11 51.52 18.45 3 0 1000.00 -999 ? >ARG~B 14 42.05 55.61 18.97 44.30 57.16 17.60 43.18 56.39 18.29 2 0 1000.00 -999 ? >GLY.B 15 38.38 55.54 13.23 37.73 55.42 13.71 38.06 55.48 13.47 1 0 1000.00 -999 ? >ARG.B 16 33.20 51.10 14.41 32.50 49.76 17.07 32.85 50.43 15.74 2 0 1000.00 -999 ? >HIS.B 17 33.94 56.96 9.22 35.84 56.84 8.34 34.89 56.90 8.78 3 0 1000.00 -999 ? >ASP~B 18 28.97 55.96 14.01 29.66 54.41 15.35 29.31 55.18 14.68 2 0 1000.00 -999 ? >ASP~B 19 27.92 58.60 18.16 26.87 60.33 17.43 27.40 59.47 17.79 2 0 1000.00 -999 ? >LYS~B 20 31.23 55.56 19.04 28.51 49.98 19.85 29.87 52.77 19.44 2 0 1000.00 -999 ? >GLY~B 21 34.24 56.31 16.89 33.77 56.82 17.40 34.01 56.56 17.14 1 0 1000.00 -999 ? >ARG~B 22 31.50 62.24 16.00 30.26 60.56 13.74 30.88 61.40 14.87 2 0 1000.00 -999 ? >LEU~B 23 32.65 58.13 22.47 32.28 58.28 24.61 32.47 58.21 23.54 3 0 1000.00 -999 ? >ALA~B 24 36.65 56.65 21.23 36.71 55.55 20.18 36.68 56.10 20.71 2 0 1000.00 -999 ? >GLU~B 25 39.61 60.90 17.82 41.04 59.42 17.33 40.33 60.16 17.58 2 0 1000.00 -999 ? >GLU~B 26 35.54 62.85 22.12 33.66 63.51 22.83 34.60 63.18 22.48 2 0 1000.00 -999 ? >ILE~B 27 38.40 57.63 25.24 37.81 56.58 25.99 38.10 57.10 25.61 3 0 1000.00 -999 ? >PHE~B 28 43.71 58.41 21.14 46.33 58.27 20.23 45.02 58.34 20.68 3 0 1000.00 -999 ? >ASP~B 29 41.77 63.54 22.55 42.02 63.40 20.42 41.90 63.47 21.49 2 0 1000.00 -999 ? >ASP~B 30 40.80 62.20 27.73 40.71 62.81 29.80 40.76 62.50 28.76 2 0 1000.00 -999 ? >LEU.B 31 46.63 63.52 28.44 47.64 63.68 26.53 47.13 63.60 27.49 3 0 1000.00 -999 ? >ALA.B 32 44.35 61.73 31.92 44.04 62.92 32.81 44.20 62.33 32.37 2 0 1000.00 -999 ? >PHE.B 33 40.17 57.80 29.58 37.76 56.44 29.54 38.96 57.12 29.56 3 0 1000.00 -999 ? >PRO.B 34 39.83 56.52 33.93 41.90 56.67 33.06 40.87 56.59 33.50 3 0 1000.00 -999 ? >LYS.B 35 43.55 53.61 30.92 47.49 57.24 29.96 45.52 55.42 30.44 2 0 1000.00 -999 ? >HIS.B 36 46.08 51.12 33.78 47.94 51.27 32.82 47.01 51.19 33.30 3 0 1000.00 -999 ? >ASP.B 37 39.40 51.95 35.24 40.36 52.51 37.07 39.88 52.23 36.15 2 0 1000.00 -999 ? >ASP.B 38 37.89 46.64 33.56 39.52 46.14 32.25 38.70 46.39 32.90 2 0 1000.00 -999 ? >ASP~B 39 34.90 48.98 37.38 33.07 49.24 38.48 33.98 49.11 37.93 2 0 1000.00 -999 ? >PHE~B 40 29.08 50.60 33.76 27.10 52.27 32.78 28.09 51.44 33.27 3 0 1000.00 -999 ? >ASN~B 41 30.38 52.42 38.83 28.73 51.07 38.86 29.56 51.75 38.84 2 0 1000.00 -999 ? >ILE~B 42 35.69 53.13 37.75 36.33 53.70 38.94 36.01 53.41 38.35 3 0 1000.00 -999 ? >LEU~B 43 34.62 53.79 32.74 36.28 52.52 32.18 35.45 53.15 32.46 3 0 1000.00 -999 ? >SER~B 44 31.02 56.11 34.00 28.63 56.04 34.33 29.82 56.07 34.16 2 0 1000.00 -999 ? >ASP~B 45 32.38 58.07 38.23 30.82 57.22 39.46 31.60 57.65 38.85 2 0 1000.00 -999 ? >TYR~B 46 37.22 59.82 33.93 39.24 61.41 32.90 38.23 60.61 33.42 3 0 1000.00 -999 ? >ILE~B 47 32.46 59.41 30.80 32.36 58.77 29.50 32.41 59.09 30.15 3 0 1000.00 -999 ? >GLU~B 48 28.22 60.41 34.20 27.23 59.39 35.77 27.73 59.90 34.99 2 0 1000.00 -999 ? >THR~B 49 32.30 64.56 35.41 32.88 63.33 37.12 32.59 63.95 36.26 2 0 1000.00 -999 ? >HIS.B 50 36.74 64.35 33.45 37.96 64.00 35.11 37.35 64.18 34.28 3 0 1000.00 -999 ? >GLY.B 51 33.89 68.32 30.20 34.40 67.76 29.92 34.15 68.04 30.06 1 0 1000.00 -999 ? >ASP.B 52 37.08 66.60 26.93 37.79 65.49 28.63 37.44 66.05 27.78 2 0 1000.00 -999 ? >PHE.B 53 34.31 62.56 27.79 36.87 61.48 27.99 35.59 62.02 27.89 3 0 1000.00 -999 ? >THR.B 54 29.53 65.94 25.82 30.43 67.79 25.08 29.98 66.87 25.45 2 0 1000.00 -999 ? >LEU.B 55 28.70 62.01 23.09 29.37 61.98 21.02 29.04 61.99 22.06 3 0 1000.00 -999 ? >PRO~B 56 23.87 62.15 23.22 25.32 61.98 24.89 24.59 62.07 24.05 3 0 1000.00 -999 ? >MET?B 57 25.74 59.06 27.96 27.90 60.10 30.22 26.82 59.58 29.09 2 0 1000.00 -999 ? >SER~B 58 23.91 56.53 25.81 22.82 57.65 23.95 23.36 57.09 24.88 2 0 1000.00 -999 ? >VAL~B 59 26.97 56.48 23.56 27.68 57.87 22.05 27.32 57.17 22.81 3 0 1000.00 -999 ? >PHE~B 60 30.35 55.32 28.66 31.63 53.71 30.52 30.99 54.52 29.59 3 0 1000.00 -999 ? >ASP~B 61 25.13 53.24 27.67 24.81 54.16 29.59 24.97 53.70 28.63 2 0 1000.00 -999 ? >ASP~B 62 25.92 51.90 22.72 25.26 50.38 21.39 25.59 51.14 22.05 2 0 1000.00 -999 ? >LEU~B 63 31.19 52.75 23.96 33.19 53.02 23.14 32.19 52.88 23.55 3 0 1000.00 -999 ? >TYR~B 64 30.93 49.32 29.66 32.07 47.79 31.68 31.50 48.56 30.67 3 0 1000.00 -999 ? >GLU~B 65 25.97 46.05 25.14 23.87 46.26 25.00 24.92 46.15 25.07 2 0 1000.00 -999 ? >GLU~B 66 31.10 46.89 20.60 31.75 48.30 19.17 31.43 47.60 19.88 2 0 1000.00 -999 ? >TYR~B 67 34.58 46.63 27.20 36.29 45.67 29.16 35.44 46.15 28.18 3 0 1000.00 -999 ? >THR~B 68 31.59 43.37 27.20 29.79 44.17 28.17 30.69 43.77 27.68 2 0 1000.00 -999 ? >GLU~B 69 29.47 40.78 21.89 28.03 41.27 20.43 28.75 41.02 21.16 2 0 1000.00 -999 ? >TRP~B 70 36.67 43.32 20.90 39.28 43.77 23.79 37.97 43.54 22.34 3 0 1000.00 -999 ? >LEU~B 71 35.15 41.27 27.31 36.48 40.84 28.96 35.82 41.06 28.14 3 0 1000.00 -999 ? >LYS~B 72 33.39 37.51 25.84 27.85 39.07 26.90 30.62 38.29 26.37 2 0 1000.00 -999 ? >PHE~B 73 32.84 37.36 20.30 30.48 36.79 18.94 31.66 37.07 19.62 3 0 1000.00 -999 ? >LEU~B 74 38.47 38.61 23.92 40.51 39.32 23.80 39.49 38.96 23.86 3 0 1000.00 -999 ? >GLU~B 75 36.86 35.94 28.47 35.10 36.70 29.37 35.98 36.32 28.92 2 0 1000.00 -999 ? >HIS~B 76 33.64 31.38 24.72 32.68 29.67 25.45 33.16 30.53 25.08 3 0 1000.00 -999 ? >HIS~B 77 35.55 33.23 19.17 33.68 32.89 18.28 34.62 33.06 18.73 3 0 1000.00 -999 ?