REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-APR-06 2GSV COMPND HYPOTHETICAL PROTEIN YVFG; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 STRAIN: 168; SOURCE 5 GENE: YVFG; 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 F.FOROUHAR,M.SU,S.JAYARAMAN,D.WANG,Y.FANG,K.CUNNINGHAM, AUTHOR 2 K.CONOVER,L.-C.MA,R.XIAO,T.B.ACTON,G.T.MONTELIONE,L.TONG, AUTHOR 3 J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 20 8 HET MSE A 30 8 HET MSE B 20 8 HET MSE B 30 8 HET SO4 A 101 5 HET SO4 B 102 5 SITE 1 AC1 2 LYS A 48 ASN A 49 SITE 1 AC2 3 GLU B 61 ASN B 64 ARG B 68 >GLU.A 3 7.95 34.93 54.04 8.37 36.95 54.53 8.16 35.94 54.28 2 0 24.11 -999 ? O1 SO4 A 101 >LEU.A 4 12.20 31.76 51.91 13.42 32.80 50.47 12.81 32.28 51.19 3 0 17.91 -999 ? O1 SO4 A 101 >PHE.A 5 11.96 28.36 48.86 14.22 29.26 47.45 13.09 28.81 48.16 3 0 15.52 -999 ? O1 SO4 A 101 >SER~A 6 6.29 28.55 51.52 5.59 30.76 52.20 5.94 29.65 51.86 2 0 21.13 -999 ? O1 SO4 A 101 >VAL~A 7 2.88 27.98 49.93 1.22 26.61 50.26 2.05 27.29 50.10 3 0 22.19 -999 ? O1 SO4 A 101 >PRO~A 8 2.59 31.56 52.37 1.99 30.95 50.31 2.29 31.26 51.34 3 0 24.03 -999 ? O1 SO4 A 101 >TYR~A 9 7.70 32.33 48.28 9.79 33.00 46.55 8.74 32.66 47.41 3 0 21.16 -999 ? O1 SO4 A 101 >PHE~A 10 6.18 28.35 45.67 8.77 27.39 46.03 7.47 27.87 45.85 3 0 19.26 -999 ? O1 SO4 A 101 >ILE~A 11 0.01 31.55 46.29 -1.29 31.18 46.81 -0.64 31.36 46.55 3 0 27.23 -999 ? O1 SO4 A 101 >GLU~A 12 3.52 37.26 45.96 2.01 38.63 45.37 2.77 37.95 45.67 2 0 30.27 -999 ? O1 SO4 A 101 >ASN~A 13 6.43 33.71 42.96 7.80 34.98 43.96 7.12 34.34 43.46 2 0 23.91 -999 ? O2 SO4 B 102 >LEU~A 14 2.03 31.11 40.86 2.24 28.99 40.50 2.14 30.05 40.68 3 0 23.69 -999 ? O2 SO4 B 102 >LYS~A 15 0.47 35.13 40.11 -4.18 34.89 44.42 -1.86 35.01 42.26 2 0 32.40 -999 ? O2 SO4 B 102 >GLN~A 16 4.16 38.63 41.49 5.93 39.14 42.55 5.04 38.89 42.02 2 0 27.08 -999 ? O2 SO4 B 102 >HIS~A 17 5.60 33.46 35.28 6.25 32.75 33.41 5.93 33.11 34.35 3 0 20.49 -999 ? O2 SO4 B 102 >ILE~A 18 -0.16 34.43 35.87 -1.21 33.52 36.15 -0.68 33.98 36.01 3 0 26.54 -999 ? O2 SO4 B 102 >GLU~A 19 -0.91 39.02 37.05 -1.45 40.42 38.54 -1.18 39.72 37.79 2 0 31.48 -999 ? O2 SO4 B 102 >MET?A 20 3.98 39.77 33.79 6.48 40.33 37.25 5.23 40.05 35.52 2 0 25.90 -999 ? O2 SO4 B 102 >ASN~A 21 3.83 35.65 31.32 4.43 34.35 29.77 4.13 35.00 30.54 2 0 22.23 -999 ? O2 SO4 B 102 >GLN.A 22 4.03 40.83 28.17 2.17 41.72 28.68 3.10 41.28 28.43 2 0 29.07 -999 ? O2 SO4 B 102 >SER.A 23 3.07 35.32 25.58 5.35 34.44 25.77 4.21 34.88 25.67 2 0 22.21 -999 ? O2 SO4 B 102 >GLU.A 24 3.84 31.39 27.85 5.20 30.29 29.06 4.52 30.84 28.45 2 0 19.27 -999 ? O2 SO4 B 102 >ASP~A 25 -3.21 31.90 28.52 -3.12 29.90 27.83 -3.17 30.90 28.18 2 0 26.62 -999 ? O2 SO4 B 102 >LYS~A 26 -2.66 31.38 32.87 -5.44 31.89 37.57 -4.05 31.64 35.22 2 0 30.02 -999 ? O2 SO4 B 102 >ILE~A 27 -3.19 26.59 32.22 -2.37 25.46 31.77 -2.78 26.03 31.99 3 0 24.91 -999 ? O2 SO4 B 102 >HIS~A 28 0.20 27.27 27.88 -0.48 25.81 26.53 -0.14 26.54 27.21 3 0 22.82 -999 ? O2 SO4 B 102 >ALA~A 29 2.54 30.30 32.45 2.00 31.70 32.76 2.27 31.00 32.61 2 0 22.67 -999 ? O2 SO4 B 102 >MET?A 30 2.03 28.30 35.63 -1.96 28.22 37.10 0.04 28.26 36.37 2 0 25.43 -999 ? O2 SO4 B 102 >ASN~A 31 3.01 24.41 32.82 1.19 23.38 33.29 2.10 23.90 33.06 2 0 20.58 -999 ? O2 SO4 B 102 >SER~A 32 6.57 27.12 32.69 5.93 29.41 32.04 6.25 28.26 32.37 2 0 18.09 -999 ? O2 SO4 B 102 >TYR~A 33 6.45 30.01 38.24 7.22 30.64 40.86 6.84 30.32 39.55 3 0 19.69 -999 ? O2 SO4 B 102 >TYR~A 34 5.47 23.38 38.59 5.14 21.09 40.18 5.31 22.23 39.39 3 0 17.82 -999 ? O4 SO4 B 102 >ARG~A 35 11.41 22.79 33.33 13.26 25.07 32.45 12.33 23.93 32.89 2 0 9.64 -999 ? O2 SO4 B 102 >SER~A 36 11.75 26.54 35.88 12.69 28.76 35.71 12.22 27.65 35.79 2 0 13.13 -999 ? O2 SO4 B 102 >VAL~A 37 11.55 26.64 39.68 10.28 27.75 41.05 10.92 27.20 40.37 3 0 15.67 -999 ? O2 SO4 B 102 >VAL~A 38 11.72 22.89 40.33 10.38 21.17 40.29 11.05 22.03 40.31 3 0 13.47 -999 ? O4 SO4 B 102 >SER~A 39 14.77 22.75 38.07 16.15 23.10 36.11 15.46 22.93 37.09 2 0 7.83 -999 ? O2 SO4 B 102 >THR~A 40 16.50 25.39 40.20 16.40 27.56 40.20 16.45 26.47 40.20 2 0 12.78 -999 ? O2 SO4 B 102 >LEU~A 41 14.01 23.55 43.94 12.73 24.98 44.88 13.37 24.27 44.41 3 0 14.08 -999 ? O1 SO4 A 101 >VAL~A 42 16.74 20.44 42.27 15.93 18.79 41.05 16.33 19.61 41.66 3 0 10.61 -999 ? O4 SO4 B 102 >GLN~A 43 19.64 22.85 38.99 20.63 21.42 37.77 20.14 22.13 38.38 2 0 6.47 -999 ? O4 SO4 B 102 >ASP~A 44 19.37 23.26 45.93 19.95 24.39 47.63 19.66 23.82 46.78 2 0 9.66 -999 ? O1 SO4 A 101 >GLN.A 45 24.64 20.36 44.09 24.27 18.29 44.50 24.46 19.32 44.29 2 0 8.63 -999 ? O3 SO4 A 101 >LEU.A 46 24.45 23.98 49.88 23.72 25.99 49.75 24.09 24.99 49.81 3 0 9.47 -999 ? O1 SO4 A 101 >THR.A 47 20.16 22.24 51.13 18.51 23.60 50.77 19.33 22.92 50.95 2 0 7.89 -999 ? O1 SO4 A 101 >LYS~A 48 19.12 18.99 52.86 20.13 16.24 56.89 19.62 17.62 54.87 2 0 -3.54 -999 ? O4 SO4 A 101s >ASN~A 49 17.52 15.20 50.28 19.32 14.88 49.20 18.42 15.04 49.74 2 0 -3.29 -999 ? O3 SO4 A 101s >ALA~A 50 14.25 16.66 52.94 14.27 16.31 54.43 14.26 16.48 53.69 2 0 5.95 -999 ? O4 SO4 A 101 >VAL~A 51 14.09 20.47 52.82 15.07 22.06 53.95 14.58 21.26 53.39 3 0 8.13 -999 ? O1 SO4 A 101 >VAL~A 52 14.38 20.52 49.03 16.00 20.21 47.61 15.19 20.36 48.32 3 0 8.65 -999 ? O1 SO4 A 101 >LEU~A 53 11.33 16.68 49.12 12.07 15.68 47.35 11.70 16.18 48.24 3 0 10.03 -999 ? O4 SO4 A 101 >LYS~A 54 9.39 20.15 51.13 10.74 24.63 53.48 10.07 22.39 52.31 2 0 13.22 -999 ? O1 SO4 A 101 >ARG~A 55 13.53 24.75 49.37 16.07 26.23 50.22 14.80 25.49 49.80 2 0 11.32 -999 ? O1 SO4 A 101 >ILE~A 56 9.47 20.19 45.21 10.17 19.60 44.10 9.82 19.90 44.65 3 0 14.53 -999 ? O3 SO4 A 101 >GLN~A 57 6.14 17.95 49.03 6.13 16.96 50.92 6.14 17.45 49.98 2 0 14.29 -999 ? O4 SO4 A 101 >HIS~A 58 5.74 24.30 51.04 6.01 23.91 53.08 5.87 24.11 52.06 3 0 17.03 -999 ? O4 SO4 A 101 >LEU~A 59 6.41 24.62 44.33 6.58 25.29 42.28 6.49 24.95 43.31 3 0 19.57 -999 ? O4 SO4 B 102 >ASP~A 60 3.07 20.47 44.24 1.91 19.37 42.86 2.49 19.92 43.55 2 0 21.58 -999 ? O4 SO4 A 101 >GLU~A 61 0.90 21.51 48.79 1.62 21.55 50.79 1.26 21.53 49.79 2 0 19.79 -999 ? O4 SO4 A 101 >ALA~A 62 0.39 26.56 45.63 1.63 27.45 45.64 1.01 27.01 45.63 2 0 23.66 -999 ? O1 SO4 A 101 >TYR~A 63 0.54 24.01 39.94 -0.26 23.21 37.38 0.14 23.61 38.66 3 0 22.62 -999 ? O4 SO4 B 102 >ASN~A 64 -3.09 22.06 43.69 -1.96 20.42 42.89 -2.52 21.24 43.29 2 0 25.11 -999 ? O4 SO4 A 101 >LYS~A 65 -4.59 26.23 44.74 -3.28 24.61 49.66 -3.93 25.42 47.20 2 0 25.60 -999 ? O4 SO4 A 101 >VAL~A 66 -4.00 28.87 42.06 -2.34 30.24 41.64 -3.17 29.55 41.85 3 0 28.42 -999 ? O2 SO4 B 102 >LYS~A 67 -5.32 26.47 39.39 -6.09 22.11 35.95 -5.70 24.29 37.67 2 0 27.74 -999 ? O4 SO4 B 102 >ARG~A 68 -8.66 23.71 44.47 -6.13 22.91 46.03 -7.39 23.31 45.25 2 0 28.41 -999 ? O4 SO4 A 101 >GLY~A 69 -8.99 29.04 42.38 -8.82 28.90 41.59 -8.91 28.97 41.99 1 0 33.61 -999 ? O4 SO4 B 102 >SER.B 2 14.76 1.10 30.32 16.22 0.39 28.50 15.49 0.74 29.41 2 0 18.34 -999 ? O1 SO4 B 102 >GLU.B 3 16.80 1.79 36.17 18.75 1.94 36.95 17.77 1.87 36.56 2 0 16.84 -999 ? O4 SO4 B 102 >LEU.B 4 11.63 1.66 37.02 10.01 0.24 36.78 10.82 0.95 36.90 3 0 20.39 -999 ? O4 SO4 B 102 >PHE.B 5 10.54 5.66 38.34 8.11 4.42 38.99 9.33 5.04 38.67 3 0 18.60 -999 ? O4 SO4 B 102 >SER~B 6 15.61 6.89 34.92 15.88 5.18 33.26 15.74 6.04 34.09 2 0 13.83 -999 ? O4 SO4 B 102 >VAL~B 7 16.77 9.58 32.47 18.51 10.91 32.30 17.64 10.24 32.38 3 0 8.46 -999 ? O4 SO4 B 102 >PRO~B 8 17.54 5.77 30.43 16.46 7.67 30.00 17.00 6.72 30.21 3 0 12.02 -999 ? O1 SO4 B 102 >TYR~B 9 11.29 5.65 32.79 8.72 5.19 33.79 10.00 5.42 33.29 3 0 16.77 -999 ? O4 SO4 B 102 >PHE~B 10 11.44 10.63 33.56 10.28 9.93 36.02 10.86 10.28 34.79 3 0 13.03 -999 ? O4 SO4 B 102 >ILE~B 11 14.71 10.57 27.29 15.96 10.97 26.67 15.33 10.77 26.98 3 0 9.75 -999 ? O1 SO4 B 102 >GLU~B 12 10.22 5.87 25.67 9.64 4.03 26.54 9.93 4.95 26.11 2 0 18.44 -999 ? O1 SO4 B 102 >ASN~B 13 7.68 9.18 29.43 7.54 7.19 30.17 7.61 8.19 29.80 2 0 17.42 -999 ? O1 SO4 B 102 >LEU~B 14 9.78 13.79 27.59 9.86 15.22 29.22 9.82 14.50 28.41 3 0 12.01 -999 ? O1 SO4 B 102 >LYS~B 15 9.09 12.14 23.49 13.24 12.38 20.41 11.16 12.26 21.95 2 0 13.61 -999 ? O1 SO4 B 102 >GLN~B 16 6.59 7.59 23.34 6.89 5.96 24.67 6.74 6.77 24.00 2 0 19.42 -999 ? O1 SO4 B 102 >HIS~B 17 3.04 13.93 27.11 1.55 15.19 27.87 2.29 14.56 27.49 3 0 19.38 -999 ? O1 SO4 B 102 >ILE~B 18 6.40 15.58 22.23 7.45 16.54 22.11 6.93 16.06 22.17 3 0 16.37 -999 ? O1 SO4 B 102 >GLU~B 19 6.05 11.64 18.65 5.81 12.56 16.76 5.93 12.10 17.71 2 0 20.97 -999 ? O1 SO4 B 102 >MET?B 20 0.62 12.14 21.23 0.98 9.11 24.20 0.80 10.62 22.72 2 0 22.82 -999 ? O1 SO4 B 102 >ASN~B 21 -0.06 16.42 22.94 -0.77 15.17 24.51 -0.42 15.80 23.73 2 0 22.82 -999 ? O1 SO4 B 102 >GLN.B 22 0.71 15.31 16.65 2.72 15.97 16.31 1.72 15.64 16.48 2 0 23.05 -999 ? O1 SO4 B 102 >SER.B 23 -2.45 20.06 18.98 -4.32 19.13 17.78 -3.39 19.59 18.38 2 0 28.30 -999 ? O1 SO4 B 102 >GLU.B 24 0.43 21.50 24.06 -0.41 23.35 24.65 0.01 22.42 24.36 2 0 22.90 -999 ? O1 SO4 B 102 >ASP~B 25 3.51 24.74 21.90 2.48 26.21 20.79 3.00 25.47 21.35 2 0 22.41 -999 ? O1 SO4 B 102 >LYS~B 26 6.03 20.90 22.06 10.24 19.67 18.00 8.13 20.28 20.03 2 0 16.29 -999 ? O1 SO4 B 102 >ILE~B 27 8.14 24.35 24.78 7.79 25.06 26.03 7.96 24.70 25.40 3 0 15.32 -999 ? O2 SO4 B 102 >HIS~B 28 3.02 25.58 25.95 3.35 27.65 26.06 3.18 26.61 26.01 3 0 20.02 -999 ? O2 SO4 B 102 >ALA~B 29 3.31 19.61 26.26 3.31 18.80 24.97 3.31 19.21 25.62 2 0 18.60 -999 ? O1 SO4 B 102 >MET?B 30 6.62 18.91 28.00 10.10 19.54 25.53 8.36 19.22 26.77 2 0 12.05 -999 ? O1 SO4 B 102 >ASN~B 31 5.68 22.85 30.72 7.40 23.90 30.03 6.54 23.37 30.37 2 0 14.54 -999 ? O2 SO4 B 102 >SER~B 32 2.40 19.76 31.39 0.77 20.81 29.92 1.59 20.28 30.65 2 0 20.64 -999 ? O1 SO4 B 102 >TYR~B 33 5.14 14.16 30.81 6.01 11.64 31.65 5.57 12.90 31.23 3 0 16.37 -999 ? O4 SO4 B 102 >TYR~B 34 8.73 19.02 34.36 10.95 19.67 35.92 9.84 19.35 35.14 3 0 11.69 -999 ? O4 SO4 B 102 >ARG~B 35 2.18 20.71 38.30 -0.39 19.30 39.16 0.89 20.01 38.73 2 0 22.59 -999 ? O4 SO4 B 102 >SER~B 36 2.06 16.14 36.55 0.27 16.44 34.94 1.16 16.29 35.74 2 0 21.05 -999 ? O4 SO4 B 102 >VAL~B 37 5.04 13.83 37.17 6.46 12.74 35.92 5.75 13.28 36.54 3 0 16.59 -999 ? O4 SO4 B 102 >VAL~B 38 6.64 16.04 39.82 7.91 17.83 39.86 7.28 16.93 39.84 3 0 15.77 -999 ? O4 SO4 B 102 >SER~B 39 3.28 16.42 41.58 0.92 16.91 41.81 2.10 16.66 41.69 2 0 22.33 -999 ? O4 SO4 B 102 >THR~B 40 2.89 12.62 41.81 2.10 11.10 40.49 2.49 11.86 41.15 2 0 21.79 -999 ? O4 SO4 B 102 >LEU~B 41 7.73 12.39 42.14 8.74 11.11 40.73 8.23 11.75 41.43 3 0 16.94 -999 ? O4 SO4 B 102 >VAL~B 42 6.34 14.73 45.63 6.14 16.90 45.84 6.24 15.82 45.74 3 0 15.91 -999 ? O4 SO4 A 101 >GLN~B 43 1.28 14.88 45.89 -0.58 14.99 44.88 0.35 14.93 45.39 2 0 22.36 -999 ? O4 SO4 A 101 >ASP.B 44 5.69 9.39 46.62 6.00 7.33 46.97 5.85 8.36 46.79 2 0 17.15 -999 ? O4 SO4 A 101 >GLN.B 45 3.42 11.14 52.50 2.40 12.10 50.90 2.91 11.62 51.70 2 0 17.96 -999 ? O4 SO4 A 101 >LEU.B 46 5.42 4.80 50.25 3.53 4.08 50.99 4.48 4.44 50.62 3 0 18.80 -999 ? O4 SO4 A 101 >THR.B 47 9.48 6.29 48.88 9.75 6.19 46.75 9.62 6.24 47.81 2 0 14.98 -999 ? O4 SO4 A 101 >LYS~B 48 12.66 7.68 50.48 12.66 7.29 53.45 12.66 7.49 51.97 2 0 10.37 -999 ? O4 SO4 A 101 >ASN~B 49 13.56 12.44 51.15 11.99 12.72 52.56 12.77 12.58 51.85 2 0 8.27 -999 ? O4 SO4 A 101 >ALA~B 50 16.61 10.75 48.44 17.74 9.99 49.10 17.18 10.37 48.77 2 0 6.51 -999 ? O3 SO4 A 101 >VAL~B 51 15.00 8.43 45.92 14.55 6.30 45.94 14.77 7.36 45.93 3 0 11.46 -999 ? O3 SO4 A 101 >VAL~B 52 12.10 10.78 45.11 10.22 11.25 46.07 11.16 11.01 45.59 3 0 12.48 -999 ? O3 SO4 A 101 >LEU~B 53 15.37 14.26 45.81 16.15 16.02 44.83 15.76 15.14 45.32 3 0 8.56 -999 ? O3 SO4 A 101 >LYS~B 54 16.77 11.63 42.41 22.28 10.56 41.55 19.52 11.09 41.98 2 0 11.06 -999 ? O3 SO4 A 101 >ARG~B 55 11.56 7.88 41.54 10.32 5.39 42.75 10.94 6.64 42.15 2 0 17.03 -999 ? O3 SO4 A 101 >ILE~B 56 12.53 15.40 40.98 11.60 16.29 41.64 12.07 15.84 41.31 3 0 12.92 -999 ? O4 SO4 B 102 >GLN~B 57 17.89 15.67 41.03 19.61 15.22 42.17 18.75 15.45 41.60 2 0 9.78 -999 ? O3 SO4 A 101 >HIS~B 58 16.85 10.10 37.30 18.15 8.83 38.36 17.50 9.46 37.83 3 0 10.75 -999 ? O4 SO4 B 102 >LEU~B 59 11.79 14.11 35.59 9.98 14.99 34.82 10.88 14.55 35.21 3 0 11.15 -999 ? O4 SO4 B 102 >ASP~B 60 15.35 17.99 36.10 15.58 20.07 35.82 15.47 19.03 35.96 2 0 6.87 -999 ? O4 SO4 B 102 >GLU~B 61 20.04 14.85 32.62 21.37 13.39 33.38 20.70 14.12 33.00 2 0 -4.70 -999 ? O4 SO4 B 102s >ALA~B 62 15.52 14.20 30.51 14.45 13.19 30.88 14.98 13.69 30.69 2 0 8.32 -999 ? O4 SO4 B 102 >TYR~B 63 12.32 19.58 30.55 11.12 21.98 29.77 11.72 20.78 30.16 3 0 9.74 -999 ? O2 SO4 B 102 >ASN~B 64 18.00 19.66 30.24 17.47 20.83 31.94 17.74 20.25 31.09 2 0 -4.06 -999 ? O2 SO4 B 102s >LYS~B 65 18.08 16.78 26.80 22.34 13.75 28.05 20.21 15.27 27.42 2 0 4.75 -999 ? O1 SO4 B 102 >VAL~B 66 14.81 16.47 24.92 12.98 15.32 25.20 13.89 15.90 25.06 3 0 9.03 -999 ? O1 SO4 B 102 >LYS~B 67 14.53 20.27 24.74 14.37 26.11 27.14 14.45 23.19 25.94 2 0 10.11 -999 ? O2 SO4 B 102 >ARG~B 68 21.24 20.52 24.95 21.69 19.53 27.80 21.46 20.02 26.37 2 0 -2.67 -999 ? O1 SO4 B 102s >GLY~B 69 16.94 18.09 20.32 16.43 18.65 20.65 16.69 18.37 20.48 1 0 10.51 -999 ? O1 SO4 B 102