REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-DEC-05 2FFG COMPND YKUJ; 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 GENE: YKUJ; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) + MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,M.ABASHIDZE,F.FOROUHAR,S.M.VOROBIEV,C.K.HO, AUTHOR 2 H.JANJUA,K.CUNNINGHAM,K.CONOVER,L.C.MA,R.XIAO,T.B.ACTON, AUTHOR 3 G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 5 8 HET MSE A 25 8 HET MSE A 69 8 HET MSE B 5 8 HET MSE B 25 8 HET MSE B 69 8 >SER~A 2 23.01 57.72 15.65 23.39 55.57 16.71 23.20 56.64 16.18 2 0 1000.00 -999 ? >GLN~A 3 24.30 61.25 20.60 22.99 62.43 21.79 23.65 61.84 21.20 2 0 1000.00 -999 ? >LEU~A 4 24.69 55.25 20.64 24.62 54.32 22.61 24.66 54.79 21.63 3 0 1000.00 -999 ? >MET?A 5 27.49 55.40 17.14 27.01 55.05 12.75 27.25 55.23 14.94 2 0 1000.00 -999 ? >GLY~A 6 29.18 58.80 17.15 29.14 58.30 17.76 29.16 58.55 17.46 1 0 1000.00 -999 ? >ILE~A 7 29.38 58.31 22.01 29.60 59.52 22.75 29.49 58.91 22.38 3 0 1000.00 -999 ? >ILE~A 8 31.07 53.82 19.87 30.47 52.58 20.08 30.77 53.20 19.98 3 0 1000.00 -999 ? >THR~A 9 33.73 56.17 17.22 33.18 56.57 15.17 33.46 56.37 16.19 2 0 1000.00 -999 ? >ARG~A 10 32.78 62.18 19.20 31.10 62.88 16.72 31.94 62.53 17.96 2 0 1000.00 -999 ? >LEU~A 11 35.31 56.16 22.93 34.36 57.15 24.60 34.84 56.66 23.77 3 0 1000.00 -999 ? >GLN~A 12 36.10 52.78 18.89 35.06 51.85 17.28 35.58 52.32 18.08 2 0 1000.00 -999 ? >SER~A 13 39.97 57.14 17.94 38.51 59.06 17.58 39.24 58.10 17.76 2 0 1000.00 -999 ? >LEU~A 14 39.54 58.80 22.47 40.50 59.81 24.16 40.02 59.31 23.32 3 0 1000.00 -999 ? >GLN~A 15 40.65 53.50 21.90 40.14 51.44 22.09 40.40 52.47 21.99 2 0 1000.00 -999 ? >GLU~A 16 43.97 54.84 16.58 42.76 55.02 14.85 43.36 54.93 15.72 2 0 1000.00 -999 ? >THR~A 17 45.54 58.20 19.51 44.91 60.15 18.85 45.22 59.17 19.18 2 0 1000.00 -999 ? >ALA~A 18 46.59 57.50 23.09 45.63 57.22 24.22 46.11 57.36 23.66 2 0 1000.00 -999 ? >GLU~A 19 46.61 52.42 22.50 47.26 51.29 24.18 46.94 51.85 23.34 2 0 1000.00 -999 ? >ALA~A 20 50.43 55.89 19.53 49.83 56.43 18.23 50.13 56.16 18.88 2 0 1000.00 -999 ? >ALA~A 21 51.32 59.01 21.52 50.34 60.12 21.88 50.83 59.56 21.70 2 0 1000.00 -999 ? >ASN~A 22 53.60 56.22 24.16 53.88 54.14 23.72 53.74 55.18 23.94 2 0 1000.00 -999 ? >GLU.A 23 50.52 61.28 25.79 51.35 63.21 26.00 50.93 62.25 25.89 2 0 1000.00 -999 ? >PRO.A 24 48.11 59.17 30.45 47.73 59.40 28.28 47.92 59.28 29.37 3 0 1000.00 -999 ? >MET?A 25 44.62 61.46 26.21 46.82 62.77 23.89 45.72 62.12 25.05 2 0 1000.00 -999 ? >GLN.A 26 42.19 64.95 28.26 42.14 66.04 30.08 42.16 65.49 29.17 2 0 1000.00 -999 ? >ARG.A 27 37.06 62.34 22.49 36.75 62.82 19.46 36.91 62.58 20.97 2 0 1000.00 -999 ? >TYR.A 28 35.97 68.62 27.29 37.85 69.64 29.11 36.91 69.13 28.20 3 0 1000.00 -999 ? >PHE.A 29 31.59 63.31 25.04 33.02 61.25 23.81 32.31 62.28 24.43 3 0 1000.00 -999 ? >GLU.A 30 30.66 70.38 23.75 31.66 72.25 23.55 31.16 71.32 23.65 2 0 1000.00 -999 ? >VAL.A 31 25.65 69.61 24.72 24.04 68.28 25.34 24.84 68.94 25.03 3 0 1000.00 -999 ? >ASN.A 32 23.48 73.37 24.27 22.59 75.26 23.86 23.04 74.31 24.07 2 0 1000.00 -999 ? >GLY.A 33 28.28 74.48 23.89 27.96 74.00 24.41 28.12 74.24 24.15 1 0 1000.00 -999 ? >GLU^A 34 27.52 73.34 29.89 25.75 73.37 31.04 26.63 73.35 30.47 2 0 1000.00 -999 ? >LYS^A 35 30.92 70.72 28.77 35.17 73.64 27.16 33.05 72.18 27.96 2 0 1000.00 -999 ? >ILE^A 36 27.85 67.06 29.53 26.58 67.57 30.10 27.22 67.32 29.82 3 0 1000.00 -999 ? >CYH^A 37 31.80 65.44 30.73 30.65 63.23 29.39 31.22 64.34 30.06 2 0 1000.00 -999 ? >SER^A 38 35.31 64.49 29.64 36.79 65.27 31.39 36.05 64.88 30.52 2 0 1000.00 -999 ? >VAL^A 39 36.87 61.08 29.14 36.45 59.59 27.58 36.66 60.34 28.36 3 0 1000.00 -999 ? >LYS^A 40 40.52 60.18 29.57 45.33 62.87 32.68 42.92 61.52 31.12 2 0 1000.00 -999 ? >TYR^A 41 42.37 55.18 26.48 43.08 52.50 26.04 42.72 53.84 26.26 3 0 1000.00 -999 ? >PHE^A 42 44.47 56.53 32.43 43.88 58.95 33.71 44.18 57.74 33.07 3 0 1000.00 -999 ? >GLU.A 43 48.97 53.60 27.25 49.40 55.09 25.84 49.18 54.35 26.54 2 0 1000.00 -999 ? >LYS.A 44 48.03 51.65 31.67 49.86 55.60 30.09 48.94 53.62 30.88 2 0 1000.00 -999 ? >ASN.A 45 44.49 49.04 32.06 43.32 47.25 32.23 43.91 48.15 32.14 2 0 1000.00 -999 ? >GLN.A 46 43.47 47.45 27.28 44.84 48.09 25.78 44.15 47.77 26.53 2 0 1000.00 -999 ? >THR^A 47 40.56 51.79 30.67 41.40 51.31 32.60 40.98 51.55 31.64 2 0 1000.00 -999 ? >PHE^A 48 37.61 54.52 28.14 38.11 53.58 25.56 37.86 54.05 26.85 3 0 1000.00 -999 ? >GLU^A 49 39.03 58.77 35.22 40.67 59.78 36.05 39.85 59.27 35.63 2 0 1000.00 -999 ? >LEU^A 50 33.59 58.82 32.73 31.82 59.57 31.75 32.71 59.19 32.24 3 0 1000.00 -999 ? >THR^A 51 34.74 62.87 34.72 36.45 64.07 35.25 35.59 63.47 34.99 2 0 1000.00 -999 ? >VAL^A 52 31.24 64.30 35.27 29.51 62.99 35.46 30.37 63.65 35.36 3 0 1000.00 -999 ? >PHE^A 53 32.64 68.84 34.09 35.07 68.23 32.81 33.86 68.53 33.45 3 0 1000.00 -999 ? >GLN^A 54 27.28 69.42 40.44 26.79 68.22 42.15 27.03 68.82 41.30 2 0 1000.00 -999 ? >LYS.A 55 28.62 73.55 38.85 25.03 77.00 34.96 26.82 75.28 36.90 2 0 1000.00 -999 ? >GLY.A 56 30.40 74.92 41.91 30.43 74.15 41.64 30.41 74.53 41.78 1 0 1000.00 -999 ? >GLU^A 57 29.94 69.70 44.07 29.37 71.08 45.57 29.66 70.39 44.82 2 0 1000.00 -999 ? >LYS^A 58 34.50 69.24 42.41 38.24 65.39 43.72 36.37 67.31 43.07 2 0 1000.00 -999 ? >PRO^A 59 35.81 67.58 38.48 34.15 67.32 39.95 34.98 67.45 39.22 3 0 1000.00 -999 ? >ASN^A 60 32.03 62.51 40.62 31.67 62.93 42.68 31.85 62.72 41.65 2 0 1000.00 -999 ? >THR^A 61 35.32 60.41 38.22 37.31 60.88 38.80 36.31 60.65 38.51 2 0 1000.00 -999 ? >TYR^A 62 31.94 57.64 37.74 30.33 59.32 39.31 31.14 58.48 38.53 3 0 1000.00 -999 ? >PRO^A 63 36.78 53.28 38.09 36.20 54.58 36.37 36.49 53.93 37.23 3 0 1000.00 -999 ? >PHE^A 64 33.37 53.24 32.63 31.08 54.36 33.78 32.22 53.80 33.20 3 0 1000.00 -999 ? >ASP.A 65 38.01 47.97 32.11 36.44 46.67 32.64 37.22 47.32 32.38 2 0 1000.00 -999 ? >ASN~A 66 33.90 47.68 28.85 32.92 46.96 27.12 33.41 47.32 27.99 2 0 1000.00 -999 ? >ILE~A 67 35.09 51.09 24.35 34.02 51.23 23.22 34.56 51.16 23.78 3 0 1000.00 -999 ? >ASP~A 68 30.23 48.73 24.85 30.69 48.17 22.86 30.46 48.45 23.86 2 0 1000.00 -999 ? >MET?A 69 29.96 50.70 28.86 30.63 47.15 31.06 30.29 48.92 29.96 2 0 1000.00 -999 ? >VAL~A 70 31.57 54.12 29.14 33.45 55.05 28.53 32.51 54.58 28.83 3 0 1000.00 -999 ? >SER~A 71 29.84 55.10 25.89 31.22 54.37 24.01 30.53 54.74 24.95 2 0 1000.00 -999 ? >ILE~A 72 26.12 52.75 27.89 25.46 51.53 27.88 25.79 52.14 27.88 3 0 1000.00 -999 ? >GLU~A 73 28.32 56.77 32.66 26.94 56.13 34.13 27.63 56.45 33.39 2 0 1000.00 -999 ? >ILE~A 74 29.23 59.28 27.37 29.95 59.47 28.06 29.59 59.37 27.71 3 0 1000.00 -999 ? >PHE~A 75 23.30 57.60 24.76 20.83 57.86 23.46 22.07 57.73 24.11 3 0 1000.00 -999 ? >GLU~A 76 22.23 56.14 29.51 21.75 54.59 30.90 21.99 55.37 30.21 2 0 1000.00 -999 ? >LEU~A 77 25.88 61.55 31.02 26.71 61.60 32.99 26.29 61.58 32.01 3 0 1000.00 -999 ? >LEU~A 78 24.76 63.42 26.25 26.83 63.85 25.87 25.80 63.64 26.06 3 0 1000.00 -999 ? >GLN~A 79 20.37 60.25 26.18 20.26 61.14 24.24 20.31 60.69 25.21 2 0 1000.00 -999 ? >LEU~A 80 19.89 63.64 31.95 21.67 63.84 33.16 20.78 63.74 32.55 3 0 1000.00 -999 ? >GLU.A 81 19.19 67.18 27.38 17.20 67.85 27.14 18.19 67.51 27.26 2 0 1000.00 -999 ? >SER~B 2 38.90 53.19 6.01 37.00 54.65 5.72 37.95 53.92 5.87 2 0 1000.00 -999 ? >GLN~B 3 43.22 56.92 3.95 43.84 57.99 2.22 43.53 57.45 3.09 2 0 1000.00 -999 ? >LEU~B 4 36.98 58.26 3.80 35.75 59.85 3.00 36.36 59.06 3.40 3 0 1000.00 -999 ? >MET?B 5 36.84 57.66 8.22 33.86 56.85 10.01 35.35 57.26 9.11 2 0 1000.00 -999 ? >GLY~B 6 40.22 58.57 9.69 39.73 59.02 9.22 39.97 58.79 9.46 1 0 1000.00 -999 ? >ILE~B 7 40.04 62.20 6.52 41.27 63.02 6.13 40.65 62.61 6.32 3 0 1000.00 -999 ? >ILE~B 8 35.38 61.69 9.10 34.18 62.53 8.56 34.78 62.11 8.83 3 0 1000.00 -999 ? >THR~B 9 37.44 61.71 12.96 37.62 59.55 13.16 37.53 60.63 13.06 2 0 1000.00 -999 ? >ARG~B 10 43.91 62.51 11.29 44.79 61.30 8.60 44.35 61.90 9.94 2 0 1000.00 -999 ? >LEU~B 11 37.87 66.90 10.37 38.92 67.65 8.63 38.39 67.28 9.50 3 0 1000.00 -999 ? >GLN~B 12 33.96 64.20 13.60 33.32 62.22 14.08 33.64 63.21 13.84 2 0 1000.00 -999 ? >SER~B 13 38.20 66.40 17.04 40.40 65.49 16.60 39.30 65.95 16.82 2 0 1000.00 -999 ? >LEU~B 14 40.10 69.47 13.78 41.44 71.17 13.62 40.77 70.32 13.70 3 0 1000.00 -999 ? >GLN~B 15 33.97 71.34 14.76 32.39 70.37 13.74 33.18 70.85 14.25 2 0 1000.00 -999 ? >GLU~B 16 33.82 68.00 19.21 33.41 66.26 18.09 33.62 67.13 18.65 2 0 1000.00 -999 ? >THR~B 17 38.90 70.71 20.61 40.54 69.60 19.77 39.72 70.15 20.19 2 0 1000.00 -999 ? >ALA~B 18 38.37 74.09 18.97 37.86 74.32 17.55 38.11 74.20 18.26 2 0 1000.00 -999 ? >GLU~B 19 32.79 74.64 21.74 33.22 76.39 22.87 33.01 75.52 22.30 2 0 1000.00 -999 ? >ALA.B 20 37.19 73.47 24.34 38.09 72.28 24.05 37.64 72.87 24.20 2 0 1000.00 -999 ? >ALA.B 21 38.94 76.81 24.70 40.45 76.60 24.50 39.70 76.70 24.60 2 0 1000.00 -999 ? >ASN.B 22 36.21 80.06 23.27 34.66 79.20 24.44 35.43 79.63 23.86 2 0 1000.00 -999 ? >GLU.B 23 41.33 78.28 21.44 43.30 78.34 22.19 42.32 78.31 21.82 2 0 1000.00 -999 ? >PRO.B 24 40.23 80.28 15.64 40.44 78.48 16.93 40.34 79.38 16.28 3 0 1000.00 -999 ? >MET?B 25 42.61 74.85 15.75 43.26 72.85 18.82 42.93 73.85 17.28 2 0 1000.00 -999 ? >GLN.B 26 47.20 74.21 12.76 48.23 72.96 11.36 47.72 73.59 12.06 2 0 1000.00 -999 ? >ARG.B 27 44.51 66.60 11.72 45.51 64.72 13.93 45.01 65.66 12.82 2 0 1000.00 -999 ? >TYR.B 28 50.39 70.27 8.67 51.53 72.83 8.78 50.96 71.55 8.73 3 0 1000.00 -999 ? >PHE.B 29 45.11 65.85 6.51 42.99 66.07 8.34 44.05 65.96 7.43 3 0 1000.00 -999 ? >GLU.B 30 51.72 64.90 6.69 53.49 64.88 7.79 52.60 64.89 7.24 2 0 1000.00 -999 ? >VAL.B 31 51.72 61.20 2.30 50.50 60.74 0.57 51.11 60.97 1.43 3 0 1000.00 -999 ? >ASN.B 32 55.71 59.40 1.60 54.87 57.61 0.79 55.29 58.51 1.20 2 0 1000.00 -999 ? >GLY.B 33 56.18 62.57 5.36 55.77 62.69 4.70 55.98 62.63 5.03 1 0 1000.00 -999 ? >GLU^B 34 55.10 66.18 0.44 55.18 65.76 -1.62 55.14 65.97 -0.59 2 0 1000.00 -999 ? >LYS^B 35 52.56 67.78 3.68 54.38 71.79 8.24 53.47 69.79 5.96 2 0 1000.00 -999 ? >ILE^B 36 48.97 66.49 0.74 49.64 66.00 -0.50 49.30 66.24 0.12 3 0 1000.00 -999 ? >CYH^B 37 47.36 70.17 2.70 45.13 68.47 2.82 46.25 69.32 2.76 2 0 1000.00 -999 ? >SER^B 38 46.47 71.85 5.97 47.13 73.59 7.54 46.80 72.72 6.75 2 0 1000.00 -999 ? >VAL^B 39 43.17 72.51 7.76 41.56 71.08 7.38 42.37 71.79 7.57 3 0 1000.00 -999 ? >LYS^B 40 42.07 75.07 10.33 43.72 81.02 11.92 42.90 78.04 11.13 2 0 1000.00 -999 ? >TYR^B 41 36.68 74.31 13.17 33.98 74.57 13.81 35.33 74.44 13.49 3 0 1000.00 -999 ? >PHE^B 42 38.06 80.11 11.47 40.50 80.82 10.29 39.28 80.46 10.88 3 0 1000.00 -999 ? >GLU.B 43 34.04 77.80 18.60 34.73 77.96 20.60 34.39 77.88 19.60 2 0 1000.00 -999 ? >LYS.B 44 33.10 81.61 16.08 30.46 85.11 19.83 31.78 83.36 17.95 2 0 1000.00 -999 ? >ASN.B 45 33.74 81.14 11.79 33.86 82.57 10.22 33.80 81.86 11.00 2 0 1000.00 -999 ? >GLN.B 46 29.38 76.66 13.30 30.13 77.39 15.14 29.76 77.02 14.22 2 0 1000.00 -999 ? >THR^B 47 33.90 76.83 9.15 33.53 78.79 8.32 33.71 77.81 8.74 2 0 1000.00 -999 ? >PHE^B 48 36.07 72.38 8.73 35.02 70.72 10.72 35.54 71.55 9.73 3 0 1000.00 -999 ? >GLU^B 49 39.25 78.85 6.15 40.06 80.76 6.57 39.65 79.80 6.36 2 0 1000.00 -999 ? >LEU^B 50 40.84 73.09 2.80 41.58 71.23 2.04 41.21 72.16 2.42 3 0 1000.00 -999 ? >THR^B 51 45.01 75.17 2.57 46.30 76.62 3.48 45.66 75.90 3.02 2 0 1000.00 -999 ? >VAL^B 52 46.42 73.23 -0.35 45.23 72.12 -1.78 45.82 72.67 -1.07 3 0 1000.00 -999 ? >PHE.B 53 50.88 72.93 1.35 50.37 73.55 4.04 50.62 73.24 2.70 3 0 1000.00 -999 ? >GLN.B 54 50.51 75.86 -5.00 49.37 76.87 -6.53 49.94 76.37 -5.77 2 0 1000.00 -999 ? >LYS.B 55 55.62 73.85 -4.72 59.18 68.57 -4.67 57.40 71.21 -4.69 2 0 1000.00 -999 ? >GLY.B 56 56.92 77.33 -5.51 56.18 77.20 -5.28 56.55 77.26 -5.40 1 0 1000.00 -999 ? >GLU.B 57 53.03 78.87 -7.56 52.66 77.26 -8.86 52.84 78.06 -8.21 2 0 1000.00 -999 ? >LYS.B 58 51.28 80.84 -2.65 49.93 86.44 -1.42 50.61 83.64 -2.03 2 0 1000.00 -999 ? >PRO.B 59 49.48 78.76 0.83 49.33 78.76 -1.39 49.40 78.76 -0.28 3 0 1000.00 -999 ? >ASN^B 60 44.46 77.74 -3.33 44.61 78.97 -5.07 44.54 78.36 -4.20 2 0 1000.00 -999 ? >THR^B 61 42.72 78.43 0.85 43.22 80.23 1.90 42.97 79.33 1.37 2 0 1000.00 -999 ? >TYR^B 62 40.01 75.94 -1.55 41.70 75.86 -3.78 40.85 75.90 -2.66 3 0 1000.00 -999 ? >PRO^B 63 35.58 79.41 1.85 36.78 77.64 2.48 36.18 78.52 2.17 3 0 1000.00 -999 ? >PHE^B 64 35.26 72.96 2.70 36.54 72.16 0.33 35.90 72.56 1.52 3 0 1000.00 -999 ? >ASP.B 65 29.81 75.71 6.16 28.61 75.16 4.53 29.21 75.44 5.35 2 0 1000.00 -999 ? >ASN~B 66 29.71 70.55 5.04 28.73 68.70 5.38 29.22 69.63 5.21 2 0 1000.00 -999 ? >ILE~B 67 32.83 67.84 9.09 32.90 66.85 10.07 32.86 67.35 9.58 3 0 1000.00 -999 ? >ASP~B 68 30.55 65.37 4.76 29.78 64.22 6.39 30.16 64.79 5.58 2 0 1000.00 -999 ? >MET?B 69 32.74 68.28 2.15 30.08 68.84 0.54 31.41 68.56 1.34 2 0 1000.00 -999 ? >VAL~B 70 36.25 69.04 3.31 37.11 69.84 5.15 36.68 69.44 4.23 3 0 1000.00 -999 ? >SER~B 71 36.95 65.44 4.34 36.11 64.92 6.57 36.53 65.18 5.45 2 0 1000.00 -999 ? >ILE~B 72 34.77 64.71 0.04 34.39 63.36 -0.42 34.58 64.04 -0.19 3 0 1000.00 -999 ? >GLU~B 73 38.99 69.60 -1.28 38.92 69.10 -3.33 38.95 69.35 -2.31 2 0 1000.00 -999 ? >ILE~B 74 41.20 66.07 3.06 41.64 66.50 4.31 41.42 66.29 3.69 3 0 1000.00 -999 ? >PHE~B 75 39.59 60.17 0.17 39.85 57.53 -0.70 39.72 58.85 -0.26 3 0 1000.00 -999 ? >GLU~B 76 38.39 63.31 -3.58 36.89 63.75 -5.00 37.64 63.53 -4.29 2 0 1000.00 -999 ? >LEU~B 77 43.96 66.51 -1.73 43.54 68.54 -2.31 43.75 67.53 -2.02 3 0 1000.00 -999 ? >LEU~B 78 45.36 61.97 0.44 45.66 62.95 2.33 45.51 62.46 1.38 3 0 1000.00 -999 ? >GLN~B 79 42.83 58.35 -4.15 43.00 57.38 -2.26 42.92 57.86 -3.20 2 0 1000.00 -999 ? >LEU~B 80 46.61 63.29 -6.46 44.94 64.10 -7.54 45.77 63.70 -7.00 3 0 1000.00 -999 ?