REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 12-JAN-07 2OJL COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PARAPERTUSSIS; SOURCE 3 ORGANISM_TAXID: 257311; SOURCE 4 STRAIN: 12822; SOURCE 5 ATCC: BAA-587; SOURCE 6 GENE: BPP1426; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.BENACH,H.NEELY,J.SEETHARAMAN,H.WANG,Y.FANG,K.CUNNINGHAM,L.C.MA, AUTHOR 2 R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,J.F.HUNT, AUTHOR 3 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 28 8 HET MSE B 28 8 SSBOND 1 CYS A 16 CYS A 19 1555 1555 2.05 SSBOND 2 CYS B 16 CYS B 19 1555 1555 2.03 >HIS.A 7 20.76 7.10 40.31 20.15 6.07 42.03 20.46 6.59 41.17 3 0 1000.00 -999 ? >PRO.A 8 24.49 11.57 40.87 23.54 11.28 38.87 24.01 11.42 39.87 3 0 1000.00 -999 ? >PRO.A 9 26.47 12.10 34.93 26.00 10.45 36.35 26.24 11.27 35.64 3 0 1000.00 -999 ? >ARG^A 10 30.93 4.73 38.27 33.76 3.82 39.03 32.35 4.27 38.65 2 0 1000.00 -999 ? >ILE^A 11 32.81 10.27 33.95 32.84 11.29 32.91 32.82 10.78 33.43 3 0 1000.00 -999 ? >ALA^A 12 35.33 6.38 34.46 34.97 4.90 34.61 35.15 5.64 34.53 2 0 1000.00 -999 ? >ILE^A 13 39.42 8.36 33.10 39.72 9.66 32.65 39.57 9.01 32.87 3 0 1000.00 -999 ? >GLN^A 14 41.01 1.31 32.74 39.93 -0.46 32.22 40.47 0.43 32.48 2 0 1000.00 -999 ? >TYR^A 15 45.36 5.88 33.92 45.98 5.72 36.65 45.67 5.80 35.28 3 0 1000.00 -999 ? >CSS^A 16 47.66 2.35 31.43 50.07 1.55 30.31 48.87 1.95 30.87 2 0 1000.00 -999 ? >THR.A 17 49.55 2.63 34.72 49.07 1.86 36.69 49.31 2.25 35.71 2 0 1000.00 -999 ? >GLN.A 18 53.30 -0.76 34.24 54.14 -0.20 36.10 53.72 -0.48 35.17 2 0 1000.00 -999 ? >CSS.A 19 52.73 4.08 30.56 51.16 2.42 28.82 51.94 3.25 29.69 2 0 1000.00 -999 ? >GLN.A 20 55.06 6.80 33.33 55.00 6.45 35.43 55.03 6.62 34.38 2 0 1000.00 -999 ? >TRP~A 21 50.35 7.55 28.98 48.68 4.88 26.61 49.51 6.22 27.80 3 0 1000.00 -999 ? >LEU~A 22 48.65 8.70 36.45 47.75 9.03 38.39 48.20 8.86 37.42 3 0 1000.00 -999 ? >LEU~A 23 50.15 13.31 34.15 51.67 14.16 35.43 50.91 13.73 34.79 3 0 1000.00 -999 ? >ARG~A 24 47.75 10.62 28.53 50.43 10.66 27.02 49.09 10.64 27.78 2 0 1000.00 -999 ? >ALA~A 25 43.86 11.01 33.00 43.94 9.59 33.60 43.90 10.30 33.30 2 0 1000.00 -999 ? >ALA~A 26 43.80 13.24 36.09 44.89 13.29 37.15 44.35 13.27 36.62 2 0 1000.00 -999 ? >TRP~A 27 44.27 19.02 32.13 43.96 17.80 28.40 44.12 18.41 30.27 3 0 1000.00 -999 ? >MET?A 28 40.95 15.30 31.88 41.89 12.58 28.78 41.42 13.94 30.33 2 0 1000.00 -999 ? >ALA~A 29 39.06 14.40 35.06 39.58 13.51 36.21 39.32 13.96 35.63 2 0 1000.00 -999 ? >GLN~A 30 41.59 17.83 37.88 43.57 18.49 38.28 42.58 18.16 38.08 2 0 1000.00 -999 ? >GLU~A 31 40.55 19.59 31.29 40.64 21.67 30.85 40.60 20.63 31.07 2 0 1000.00 -999 ? >LEU~A 32 35.09 16.08 33.06 35.04 15.03 31.18 35.06 15.56 32.12 3 0 1000.00 -999 ? >LEU~A 33 35.33 17.67 38.03 34.76 15.80 38.92 35.05 16.73 38.48 3 0 1000.00 -999 ? >SER~A 34 35.57 22.00 36.51 37.26 22.36 34.79 36.41 22.18 35.65 2 0 1000.00 -999 ? >THR~A 35 33.20 22.31 33.54 33.47 22.20 31.39 33.33 22.25 32.47 2 0 1000.00 -999 ? >PHE~A 36 30.12 18.71 32.57 30.27 18.65 29.78 30.19 18.68 31.17 3 0 1000.00 -999 ? >GLY~A 37 30.71 20.28 38.37 30.37 19.73 37.91 30.54 20.00 38.14 1 0 1000.00 -999 ? >ALA~A 38 27.87 18.68 40.32 27.07 19.40 41.40 27.47 19.04 40.86 2 0 1000.00 -999 ? >ASP~A 39 26.12 18.34 35.75 25.16 20.22 35.80 25.64 19.28 35.78 2 0 1000.00 -999 ? >LEU~A 40 29.85 14.70 36.84 30.49 14.91 34.80 30.17 14.80 35.82 3 0 1000.00 -999 ? >GLY.A 41 28.09 12.08 40.11 28.81 12.33 39.71 28.45 12.21 39.91 1 0 1000.00 -999 ? >GLU^A 42 31.58 8.94 40.41 31.92 7.32 41.71 31.75 8.13 41.06 2 0 1000.00 -999 ? >VAL^A 43 34.89 10.89 37.85 35.59 12.35 36.39 35.24 11.62 37.12 3 0 1000.00 -999 ? >ALA^A 44 36.95 7.83 38.66 36.25 6.52 38.92 36.60 7.18 38.79 2 0 1000.00 -999 ? >LEU^A 45 41.68 8.27 38.36 41.99 10.36 37.78 41.84 9.32 38.07 3 0 1000.00 -999 ? >VAL^A 46 41.03 3.61 37.19 39.19 2.42 36.94 40.11 3.01 37.06 3 0 1000.00 -999 ? >PRO^A 47 44.72 2.58 39.21 43.90 2.33 37.15 44.31 2.46 38.18 3 0 1000.00 -999 ? >GLY^A 48 44.76 -0.22 33.89 45.51 0.01 34.11 45.13 -0.11 34.00 1 0 1000.00 -999 ? >THR.A 49 47.06 -2.43 31.82 46.00 -4.30 31.88 46.53 -3.36 31.85 2 0 1000.00 -999 ? >GLY.A 50 49.12 -2.08 28.64 48.39 -1.94 28.75 48.76 -2.01 28.70 1 0 1000.00 -999 ? >GLY.A 51 48.14 0.59 26.15 47.74 0.37 26.75 47.94 0.48 26.45 1 0 1000.00 -999 ? >VAL.A 52 44.75 1.11 27.75 43.48 -0.29 28.84 44.12 0.41 28.30 3 0 1000.00 -999 ? >PHE^A 53 43.69 6.87 27.81 43.34 9.28 29.19 43.51 8.08 28.50 3 0 1000.00 -999 ? >ARG^A 54 38.57 0.58 27.03 40.27 -1.72 28.25 39.42 -0.57 27.64 2 0 1000.00 -999 ? >ILE^A 55 36.68 8.19 28.75 37.15 9.55 29.12 36.91 8.87 28.94 3 0 1000.00 -999 ? >HIS^A 56 33.41 3.07 29.74 34.21 1.41 28.72 33.81 2.24 29.23 3 0 1000.00 -999 ? >TYR^A 57 28.22 9.34 30.32 26.30 11.17 31.25 27.26 10.26 30.78 3 0 1000.00 -999 ? >ASN.A 58 26.27 5.55 32.89 25.66 7.02 34.31 25.97 6.29 33.60 2 0 1000.00 -999 ? >GLY.A 59 29.46 2.15 31.36 29.31 2.83 30.97 29.38 2.49 31.16 1 0 1000.00 -999 ? >ALA^A 60 28.67 3.50 27.91 27.54 4.47 27.59 28.11 3.98 27.75 2 0 1000.00 -999 ? >PRO^A 61 30.40 2.91 24.03 31.07 3.82 25.93 30.74 3.37 24.98 3 0 1000.00 -999 ? >LEU^A 62 32.78 8.45 26.68 32.75 10.52 27.10 32.77 9.49 26.89 3 0 1000.00 -999 ? >TRP^A 63 39.62 8.08 24.30 39.60 10.47 21.17 39.61 9.27 22.73 3 0 1000.00 -999 ? >ASP^A 64 38.09 3.19 23.32 39.16 1.44 23.79 38.63 2.31 23.56 2 0 1000.00 -999 ? >ARG~A 65 46.19 4.83 23.17 46.74 2.00 22.03 46.46 3.42 22.60 2 0 1000.00 -999 ? >GLU~A 66 42.72 -0.36 21.78 42.20 -2.29 22.53 42.46 -1.33 22.15 2 0 1000.00 -999 ? >VAL~A 67 38.84 3.00 18.56 36.82 2.33 18.99 37.83 2.67 18.77 3 0 1000.00 -999 ? >ASP~A 68 38.78 7.74 19.45 36.79 7.41 20.02 37.79 7.57 19.74 2 0 1000.00 -999 ? >GLY~A 69 43.01 6.54 18.24 42.57 7.00 18.79 42.79 6.77 18.51 1 0 1000.00 -999 ? >GLY.A 70 45.31 8.63 20.39 44.63 8.28 20.62 44.97 8.45 20.51 1 0 1000.00 -999 ? >PHE.A 71 46.08 10.08 24.62 47.80 7.93 25.07 46.94 9.01 24.84 3 0 1000.00 -999 ? >PRO.A 72 40.54 12.03 25.51 41.53 12.55 23.58 41.03 12.29 24.54 3 0 1000.00 -999 ? >GLU~A 73 41.37 19.00 21.93 40.85 19.95 20.13 41.11 19.48 21.03 2 0 1000.00 -999 ? >ALA~A 74 39.62 18.60 26.13 40.20 19.75 26.94 39.91 19.18 26.53 2 0 1000.00 -999 ? >LYS~A 75 37.19 20.21 23.68 36.43 23.93 18.78 36.81 22.07 21.23 2 0 1000.00 -999 ? >VAL~A 76 36.07 16.88 22.21 36.75 15.63 20.57 36.41 16.26 21.39 3 0 1000.00 -999 ? >LEU~A 77 36.89 15.00 26.60 37.00 13.48 28.13 36.94 14.24 27.37 3 0 1000.00 -999 ? >LYS~A 78 33.53 17.86 26.90 37.21 22.60 28.85 35.37 20.23 27.88 2 0 1000.00 -999 ? >GLN~A 79 32.30 19.39 22.22 32.60 19.95 20.18 32.45 19.67 21.20 2 0 1000.00 -999 ? >ARG~A 80 33.39 11.60 22.16 35.03 10.08 20.06 34.21 10.84 21.11 2 0 1000.00 -999 ? >VAL~A 81 30.00 14.10 27.73 31.05 14.20 29.64 30.53 14.15 28.69 3 0 1000.00 -999 ? >ARG~A 82 27.68 20.62 25.99 30.37 22.02 26.37 29.02 21.32 26.18 2 0 1000.00 -999 ? >ASP~A 83 26.67 13.73 23.33 27.48 14.77 21.71 27.07 14.25 22.52 2 0 1000.00 -999 ? >HIS~A 84 26.78 10.23 26.72 27.57 8.82 25.36 27.18 9.53 26.04 3 0 1000.00 -999 ? >LEU~A 85 25.29 15.60 30.37 25.64 15.94 32.47 25.46 15.77 31.42 3 0 1000.00 -999 ? >PRO.B 9 42.17 -1.75 46.22 39.95 -1.70 45.91 41.06 -1.73 46.07 3 0 1000.00 -999 ? >ARG^B 10 34.15 2.97 45.09 32.93 5.76 45.31 33.54 4.36 45.20 2 0 1000.00 -999 ? >ILE^B 11 40.49 5.69 47.35 41.73 5.94 48.07 41.11 5.82 47.71 3 0 1000.00 -999 ? >ALA^B 12 36.53 8.06 47.17 35.06 7.70 47.42 35.79 7.88 47.30 2 0 1000.00 -999 ? >ILE^B 13 38.59 12.34 47.19 39.96 12.73 47.33 39.28 12.53 47.26 3 0 1000.00 -999 ? >GLN^B 14 31.73 14.25 48.70 30.13 13.52 49.91 30.93 13.88 49.30 2 0 1000.00 -999 ? >TYR^B 15 35.89 18.02 45.78 35.24 18.01 43.06 35.56 18.01 44.42 3 0 1000.00 -999 ? >CSS^B 16 32.97 20.93 48.31 32.43 23.59 49.02 32.70 22.26 48.67 2 0 1000.00 -999 ? >THR.B 17 32.49 22.08 44.71 31.32 21.41 43.02 31.91 21.75 43.86 2 0 1000.00 -999 ? >GLN.B 18 29.29 25.96 45.14 29.35 26.60 43.13 29.32 26.28 44.14 2 0 1000.00 -999 ? >CSS.B 19 34.83 25.96 47.71 33.63 24.86 50.05 34.23 25.41 48.88 2 0 1000.00 -999 ? >GLN.B 20 36.69 27.44 43.60 35.97 26.62 41.78 36.33 27.03 42.69 2 0 1000.00 -999 ? >TRP~B 21 38.51 23.86 48.84 36.58 22.83 52.11 37.54 23.34 50.47 3 0 1000.00 -999 ? >LEU~B 22 37.98 20.56 41.90 37.90 19.30 40.14 37.94 19.93 41.02 3 0 1000.00 -999 ? >LEU~B 23 42.82 22.54 42.86 43.76 23.49 41.17 43.29 23.02 42.01 3 0 1000.00 -999 ? >ARG~B 24 41.68 21.34 49.19 41.93 24.28 50.01 41.80 22.81 49.60 2 0 1000.00 -999 ? >ALA~B 25 41.18 16.64 45.67 39.67 16.68 45.40 40.42 16.66 45.53 2 0 1000.00 -999 ? >ALA~B 26 42.68 15.79 42.27 42.45 16.60 40.99 42.56 16.20 41.63 2 0 1000.00 -999 ? >TRP~B 27 49.05 16.99 44.75 48.74 17.50 48.64 48.90 17.24 46.70 3 0 1000.00 -999 ? >MET?B 28 45.63 13.90 46.44 43.65 15.45 49.88 44.64 14.67 48.16 2 0 1000.00 -999 ? >ALA~B 29 44.11 11.42 43.97 43.01 11.74 42.98 43.56 11.58 43.47 2 0 1000.00 -999 ? >GLN~B 30 46.74 13.20 40.04 47.34 14.92 38.96 47.04 14.06 39.50 2 0 1000.00 -999 ? >GLU~B 31 49.91 13.58 46.12 52.03 13.73 46.10 50.97 13.66 46.11 2 0 1000.00 -999 ? >LEU~B 32 46.30 7.92 46.32 45.69 8.27 48.35 45.99 8.10 47.33 3 0 1000.00 -999 ? >LEU~B 33 46.78 7.08 41.17 44.77 6.43 40.77 45.78 6.76 40.97 3 0 1000.00 -999 ? >SER~B 34 51.26 7.50 41.57 52.05 9.45 42.78 51.66 8.47 42.17 2 0 1000.00 -999 ? >THR~B 35 52.29 5.86 44.87 52.63 6.74 46.83 52.46 6.30 45.85 2 0 1000.00 -999 ? >PHE~B 36 49.20 3.17 47.31 49.85 4.06 49.88 49.52 3.62 48.59 3 0 1000.00 -999 ? >GLY~B 37 49.34 2.43 41.27 48.91 2.19 41.91 49.13 2.31 41.59 1 0 1000.00 -999 ? >ALA~B 38 47.40 -0.72 40.38 47.90 -1.75 39.38 47.65 -1.23 39.88 2 0 1000.00 -999 ? >ASP~B 39 48.17 -1.55 45.15 49.89 -2.74 44.89 49.03 -2.14 45.02 2 0 1000.00 -999 ? >LEU~B 40 44.38 2.13 44.09 45.07 3.34 45.75 44.73 2.74 44.92 3 0 1000.00 -999 ? >GLY.B 41 41.02 -0.27 42.13 41.34 0.53 42.29 41.18 0.13 42.21 1 0 1000.00 -999 ? >GLU^B 42 37.77 3.08 41.84 35.91 3.15 40.83 36.84 3.11 41.34 2 0 1000.00 -999 ? >VAL^B 43 40.15 6.87 43.08 41.83 7.88 44.00 40.99 7.37 43.54 3 0 1000.00 -999 ? >ALA^B 44 36.88 8.68 42.55 35.57 7.93 42.84 36.22 8.30 42.69 2 0 1000.00 -999 ? >LEU^B 45 37.23 13.35 41.63 39.36 13.65 41.65 38.30 13.50 41.64 3 0 1000.00 -999 ? >VAL^B 46 33.03 13.13 44.02 31.98 11.45 44.98 32.51 12.29 44.50 3 0 1000.00 -999 ? >PRO^B 47 31.51 16.31 41.51 31.78 15.98 43.69 31.65 16.15 42.60 3 0 1000.00 -999 ? >GLY^B 48 30.00 17.68 47.15 30.15 18.35 46.71 30.08 18.01 46.93 1 0 1000.00 -999 ? >THR.B 49 28.32 20.49 49.06 26.42 19.61 49.53 27.37 20.05 49.29 2 0 1000.00 -999 ? >GLY.B 50 29.32 23.19 51.53 29.46 22.48 51.53 29.39 22.83 51.53 1 0 1000.00 -999 ? >GLY.B 51 32.53 22.61 53.44 32.20 22.10 53.03 32.37 22.35 53.24 1 0 1000.00 -999 ? >VAL.B 52 32.70 18.90 52.69 31.10 17.46 52.36 31.90 18.18 52.53 3 0 1000.00 -999 ? >PHE^B 53 38.36 17.65 51.61 40.44 16.88 49.90 39.40 17.27 50.75 3 0 1000.00 -999 ? >ARG^B 54 32.21 13.15 54.18 29.52 14.71 54.25 30.86 13.93 54.22 2 0 1000.00 -999 ? >ILE^B 55 39.46 10.56 51.98 40.73 10.88 51.31 40.09 10.72 51.65 3 0 1000.00 -999 ? >HIS^B 56 34.33 7.25 52.78 33.15 8.47 54.01 33.74 7.86 53.40 3 0 1000.00 -999 ? >TYR^B 57 40.49 1.96 52.08 42.05 -0.21 51.26 41.27 0.88 51.67 3 0 1000.00 -999 ? >ASN.B 58 36.31 -0.41 50.74 37.30 -1.34 49.11 36.80 -0.88 49.92 2 0 1000.00 -999 ? >GLY.B 59 33.18 2.96 52.36 33.95 2.94 52.61 33.56 2.95 52.49 1 0 1000.00 -999 ? >ALA^B 60 35.33 3.06 55.49 36.42 2.05 55.89 35.88 2.55 55.69 2 0 1000.00 -999 ? >PRO^B 61 35.51 5.90 58.85 36.06 5.85 56.69 35.79 5.87 57.77 3 0 1000.00 -999 ? >LEU^B 62 40.53 7.30 54.71 41.74 5.63 54.21 41.13 6.46 54.46 3 0 1000.00 -999 ? >TRP^B 63 40.26 14.54 55.77 43.48 14.74 58.01 41.87 14.64 56.89 3 0 1000.00 -999 ? >ASP^B 64 35.76 13.27 58.01 33.92 14.34 57.90 34.84 13.80 57.95 2 0 1000.00 -999 ? >ARG~B 65 37.28 21.05 55.79 34.60 21.87 57.07 35.94 21.46 56.43 2 0 1000.00 -999 ? >GLU~B 66 32.58 18.22 59.61 30.50 17.83 59.90 31.54 18.03 59.75 2 0 1000.00 -999 ? >VAL~B 67 36.59 14.82 62.36 35.97 12.73 62.54 36.28 13.78 62.45 3 0 1000.00 -999 ? >ASP~B 68 40.95 14.29 60.42 40.49 12.21 60.43 40.72 13.25 60.42 2 0 1000.00 -999 ? >GLY~B 69 40.18 18.76 61.01 40.50 18.24 60.47 40.34 18.50 60.74 1 0 1000.00 -999 ? >GLY.B 70 41.52 20.55 57.95 41.16 19.83 57.93 41.34 20.19 57.94 1 0 1000.00 -999 ? >PHE.B 71 42.11 20.59 53.49 39.94 22.33 53.16 41.02 21.46 53.33 3 0 1000.00 -999 ? >PRO.B 72 44.08 14.81 53.40 44.90 16.26 54.87 44.49 15.53 54.13 3 0 1000.00 -999 ? >GLU~B 73 50.28 16.95 56.41 51.29 16.32 58.15 50.78 16.64 57.28 2 0 1000.00 -999 ? >ALA~B 74 50.22 13.69 51.45 51.16 14.06 50.31 50.69 13.87 50.88 2 0 1000.00 -999 ? >LYS~B 75 52.36 11.72 53.90 57.69 14.63 55.18 55.03 13.18 54.54 2 0 1000.00 -999 ? >VAL~B 76 49.45 11.13 56.29 48.63 12.30 57.95 49.04 11.72 57.12 3 0 1000.00 -999 ? >LEU~B 77 46.69 11.09 52.30 44.86 11.03 51.14 45.77 11.06 51.72 3 0 1000.00 -999 ? >LYS~B 78 49.52 7.69 52.06 53.84 10.58 48.48 51.68 9.13 50.27 2 0 1000.00 -999 ? >GLN~B 79 52.04 7.40 56.57 52.89 8.18 58.37 52.46 7.79 57.47 2 0 1000.00 -999 ? >ARG~B 80 44.54 8.53 57.90 43.58 10.48 60.08 44.06 9.51 58.99 2 0 1000.00 -999 ? >VAL~B 81 45.82 4.06 52.77 45.45 4.75 50.72 45.63 4.40 51.74 3 0 1000.00 -999 ? >ARG~B 82 52.86 1.99 53.48 53.24 4.82 52.36 53.05 3.40 52.92 2 0 1000.00 -999 ? >ASP~B 83 47.10 1.73 57.68 48.77 2.62 58.62 47.93 2.17 58.15 2 0 1000.00 -999 ? >HIS~B 84 42.74 1.03 55.79 41.84 1.85 57.50 42.29 1.44 56.65 3 0 1000.00 -999 ? >LEU~B 85 47.15 -2.03 51.08 46.90 -0.61 49.47 47.03 -1.32 50.28 3 0 1000.00 -999 ?