REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-OCT-05 2BDT COMPND BH3686; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; SOURCE 3 ORGANISM_TAXID: 272558; SOURCE 4 STRAIN: C-125; SOURCE 5 GENE: BH3686; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: XL-10; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR F.FOROUHAR,M.ABASHIDZE,S.JAYARAMAN,H.JANJUA,B.COOPER,R.XIAO, AUTHOR 2 T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 40 8 HET SO4 A 190 5 SITE 1 AC1 7 ALA A 11 GLY A 12 VAL A 13 GLY A 14 >MET?A 1 40.49 10.35 100.86 40.96 9.46 96.83 40.73 9.90 98.84 2 0 25.87 -999 ? O3 SO4 A 190 >LYS^A 2 36.96 11.10 99.66 39.29 15.32 101.56 38.13 13.21 100.61 2 0 28.18 -999 ? O2 SO4 A 190 >LYS^A 3 35.11 9.63 96.70 36.05 4.32 98.66 35.58 6.98 97.68 2 0 21.71 -999 ? O2 SO4 A 190 >LEU^A 4 32.42 12.38 93.96 30.73 13.52 93.22 31.57 12.95 93.59 3 0 17.83 -999 ? O3 SO4 A 190 >TYR^A 5 30.87 6.49 93.77 32.85 5.01 95.10 31.86 5.75 94.43 3 0 16.15 -999 ? O3 SO4 A 190 >ILE^A 6 28.79 11.20 88.69 28.90 12.56 88.26 28.84 11.88 88.48 3 0 13.70 -999 ? O3 SO4 A 190 >ILE^A 7 25.32 6.27 89.56 26.21 5.18 89.42 25.76 5.73 89.49 3 0 8.62 -999 ? O3 SO4 A 190 >THR^A 8 23.75 8.18 85.53 24.22 9.54 83.93 23.99 8.86 84.73 2 0 8.92 -999 ? O3 SO4 A 190 >GLY.A 9 21.99 6.53 82.58 21.49 7.08 82.97 21.74 6.81 82.77 1 0 6.38 -999 ? O3 SO4 A 190 >PRO.A 10 19.62 5.44 79.13 19.19 6.15 81.19 19.40 5.80 80.16 3 0 6.94 -999 ? O3 SO4 A 190 >ALA.A 11 15.39 5.67 83.20 14.06 6.40 83.05 14.73 6.04 83.12 2 0 -4.31 -999 ? O1 SO4 A 190s >GLY.A 12 14.77 2.11 84.37 15.50 2.39 84.30 15.13 2.25 84.33 1 0 -3.30 -999 ? O4 SO4 A 190s >VAL.A 13 18.44 1.16 84.10 20.38 2.11 83.73 19.41 1.63 83.92 3 0 -3.95 -999 ? O3 SO4 A 190s >GLY~A 14 18.63 0.63 87.86 18.93 1.31 87.57 18.78 0.97 87.72 1 0 -3.17 -999 ? O4 SO4 A 190s >LYS~A 15 20.42 3.80 89.01 18.10 6.70 85.97 19.26 5.25 87.49 2 0 -2.82 -999 ? O3 SO4 A 190s >SER~A 16 18.39 4.03 92.21 16.37 3.89 93.59 17.38 3.96 92.90 2 0 -4.84 -999 ? O2 SO4 A 190s >THR~A 17 18.97 0.37 93.10 17.99 -1.50 92.59 18.48 -0.56 92.84 2 0 6.82 -999 ? O4 SO4 A 190 >THR~A 18 22.68 0.58 92.38 23.71 0.27 90.52 23.20 0.42 91.45 2 0 7.96 -999 ? O3 SO4 A 190 >CYH~A 19 23.26 3.86 94.22 23.21 5.89 92.30 23.23 4.87 93.26 2 0 7.55 -999 ? O2 SO4 A 190 >LYS~A 20 21.38 2.78 97.36 16.59 5.00 98.06 18.99 3.89 97.71 2 0 9.31 -999 ? O2 SO4 A 190 >ARG~A 21 22.92 -3.78 97.73 23.70 -3.54 100.69 23.31 -3.66 99.21 2 0 15.89 -999 ? O2 SO4 A 190 >LEU~A 22 27.03 2.29 95.65 29.03 2.93 95.08 28.03 2.61 95.36 3 0 13.21 -999 ? O2 SO4 A 190 >ALA~A 23 26.07 4.08 99.53 24.85 5.01 99.58 25.46 4.55 99.55 2 0 13.54 -999 ? O2 SO4 A 190 >ALA~A 24 25.15 1.47 102.13 23.95 0.55 102.04 24.55 1.01 102.09 2 0 15.57 -999 ? O2 SO4 A 190 >GLN~A 25 28.18 -1.98 99.65 29.26 -3.00 98.10 28.72 -2.49 98.88 2 0 17.26 -999 ? O2 SO4 A 190 >LEU~A 26 30.90 4.04 101.61 31.24 3.46 99.55 31.07 3.75 100.58 3 0 18.59 -999 ? O2 SO4 A 190 >ASP.A 27 32.96 3.44 106.69 33.87 1.56 106.62 33.41 2.50 106.65 2 0 24.91 -999 ? O2 SO4 A 190 >ASN.A 28 31.76 8.05 106.34 32.23 7.39 108.30 32.00 7.72 107.32 2 0 25.13 -999 ? O2 SO4 A 190 >SER^A 29 28.66 8.24 102.73 27.48 6.18 102.29 28.07 7.21 102.51 2 0 17.38 -999 ? O2 SO4 A 190 >ALA^A 30 25.88 10.45 101.46 26.20 11.93 101.47 26.04 11.19 101.46 2 0 17.58 -999 ? O2 SO4 A 190 >TYR^A 31 21.50 7.95 97.94 19.79 7.32 95.80 20.65 7.64 96.87 3 0 9.59 -999 ? O2 SO4 A 190 >ILE^A 32 22.67 13.49 96.24 23.12 14.85 96.25 22.89 14.17 96.25 3 0 13.82 -999 ? O2 SO4 A 190 >GLU^A 33 17.36 9.56 94.83 15.39 8.85 95.12 16.38 9.20 94.97 2 0 7.90 -999 ? O2 SO4 A 190 >GLY~A 34 18.67 14.36 91.85 18.08 13.94 92.18 18.38 14.15 92.02 1 0 10.68 -999 ? O2 SO4 A 190 >ASP~A 35 14.14 12.74 91.07 14.31 12.28 89.02 14.22 12.51 90.05 2 0 7.99 -999 ? O1 SO4 A 190 >ILE~A 36 14.50 14.01 96.36 14.13 14.13 97.12 14.32 14.07 96.74 3 0 12.81 -999 ? O2 SO4 A 190 >ILE~A 37 17.73 18.00 94.39 18.31 18.61 95.57 18.02 18.30 94.98 3 0 15.35 -999 ? O2 SO4 A 190 >ASN~A 38 14.61 18.19 90.27 13.65 19.17 88.65 14.13 18.68 89.46 2 0 14.69 -999 ? O1 SO4 A 190 >HIS~A 39 10.38 16.31 91.71 10.26 15.12 89.98 10.32 15.72 90.84 3 0 12.84 -999 ? O1 SO4 A 190 >MET?A 40 11.76 20.66 95.90 15.38 20.30 98.09 13.57 20.48 97.00 2 0 18.55 -999 ? O2 SO4 A 190 >VAL.A 41 10.41 23.54 93.82 10.76 24.13 91.73 10.59 23.84 92.78 3 0 20.65 -999 ? O1 SO4 A 190 >VAL.A 42 6.61 23.64 94.10 5.46 22.97 95.82 6.03 23.30 94.96 3 0 22.43 -999 ? O1 SO4 A 190 >GLY.A 43 5.09 26.95 93.07 5.83 26.60 92.86 5.46 26.77 92.97 1 0 25.36 -999 ? O1 SO4 A 190 >GLY.A 44 6.16 27.60 89.50 6.23 26.87 89.82 6.19 27.24 89.66 1 0 24.88 -999 ? O1 SO4 A 190 >TYR.A 45 7.99 21.65 89.19 9.41 19.47 88.16 8.70 20.56 88.68 3 0 17.36 -999 ? O1 SO4 A 190 >ARG.A 46 6.74 25.08 83.87 5.23 27.54 84.94 5.98 26.31 84.40 2 0 25.10 -999 ? O1 SO4 A 190 >PRO~A 47 8.75 20.05 82.37 9.84 20.46 84.27 9.30 20.25 83.32 3 0 17.08 -999 ? O1 SO4 A 190 >PRO~A 48 14.10 18.08 84.98 13.42 19.81 83.76 13.76 18.94 84.37 3 0 14.53 -999 ? O1 SO4 A 190 >TRP~A 49 10.70 18.98 78.61 10.22 16.04 81.18 10.46 17.51 79.89 3 0 15.37 -999 ? O1 SO4 A 190 >GLU~A 50 9.31 21.87 79.64 7.21 22.01 79.75 8.26 21.94 79.69 2 0 20.42 -999 ? O1 SO4 A 190 >SER~A 51 13.64 25.51 82.10 13.47 26.80 84.15 13.55 26.16 83.12 2 0 22.33 -999 ? O1 SO4 A 190 >ASP~A 52 18.18 26.60 80.77 17.76 25.77 78.89 17.97 26.18 79.83 2 0 22.58 -999 ? O1 SO4 A 190 >GLU~A 53 16.37 30.52 84.23 17.07 32.11 85.43 16.72 31.32 84.83 2 0 27.47 -999 ? O1 SO4 A 190 >LEU~A 54 13.87 25.07 86.96 12.11 26.10 87.67 12.99 25.59 87.32 3 0 21.03 -999 ? O1 SO4 A 190 >LEU~A 55 17.87 22.46 84.46 18.52 20.45 83.96 18.19 21.46 84.21 3 0 17.14 -999 ? O1 SO4 A 190 >ALA~A 56 20.74 25.05 86.71 21.08 26.41 86.11 20.91 25.73 86.41 2 0 22.41 -999 ? O1 SO4 A 190 >LEU~A 57 17.81 26.12 90.45 16.96 26.79 92.33 17.39 26.45 91.39 3 0 22.30 -999 ? O2 SO4 A 190 >THR~A 58 18.92 21.88 90.71 17.63 20.30 90.04 18.27 21.09 90.38 2 0 16.06 -999 ? O2 SO4 A 190 >TRP~A 59 22.03 20.08 86.63 24.22 16.95 87.60 23.12 18.52 87.11 3 0 15.49 -999 ? O3 SO4 A 190 >LYS~A 60 23.53 24.32 92.07 25.30 28.12 94.77 24.42 26.22 93.42 2 0 26.01 -999 ? O2 SO4 A 190 >ASN~A 61 20.22 22.48 95.05 19.24 24.32 95.48 19.73 23.40 95.26 2 0 21.24 -999 ? O2 SO4 A 190 >ILE~A 62 23.17 18.55 92.80 22.90 17.41 91.99 23.03 17.98 92.40 3 0 15.48 -999 ? O2 SO4 A 190 >THR~A 63 26.74 20.81 93.96 27.85 21.89 92.41 27.29 21.35 93.19 2 0 21.12 -999 ? O2 SO4 A 190 >ASP~A 64 25.60 23.85 97.61 26.14 25.62 96.53 25.87 24.74 97.07 2 0 24.55 -999 ? O2 SO4 A 190 >LEU~A 65 23.91 18.81 98.73 21.96 19.54 99.37 22.94 19.17 99.05 3 0 19.10 -999 ? O2 SO4 A 190 >THR~A 66 28.02 17.45 97.49 28.26 16.46 95.54 28.14 16.95 96.52 2 0 18.07 -999 ? O2 SO4 A 190 >VAL~A 67 30.73 19.84 98.65 31.56 21.69 97.87 31.15 20.77 98.26 3 0 23.85 -999 ? O2 SO4 A 190 >ASN~A 68 28.01 20.43 102.64 27.84 22.56 102.31 27.92 21.49 102.47 2 0 25.29 -999 ? O2 SO4 A 190 >PHE~A 69 26.80 15.19 101.99 24.10 15.20 102.81 25.45 15.20 102.40 3 0 19.50 -999 ? O2 SO4 A 190 >LEU~A 70 33.20 16.04 99.69 33.07 14.86 97.90 33.14 15.45 98.79 3 0 22.23 -999 ? O2 SO4 A 190 >LEU~A 71 33.80 19.73 103.47 34.85 21.36 102.54 34.33 20.55 103.00 3 0 27.86 -999 ? O2 SO4 A 190 >ALA~A 72 32.29 16.49 106.24 30.77 16.49 106.35 31.53 16.49 106.29 2 0 25.58 -999 ? O2 SO4 A 190 >GLN.A 73 35.73 14.14 107.48 37.75 14.28 106.81 36.74 14.21 107.15 2 0 29.44 -999 ? O2 SO4 A 190 >ASN.A 74 30.07 12.03 103.78 29.40 11.97 105.78 29.73 12.00 104.78 2 0 22.55 -999 ? O2 SO4 A 190 >ASP^A 75 32.00 8.34 99.99 33.94 7.69 100.50 32.97 8.02 100.24 2 0 21.11 -999 ? O2 SO4 A 190 >VAL^A 76 29.06 11.10 97.94 28.53 13.22 97.87 28.79 12.16 97.91 3 0 17.06 -999 ? O2 SO4 A 190 >VAL^A 77 26.81 8.98 95.73 26.52 6.85 96.02 26.67 7.92 95.87 3 0 12.74 -999 ? O2 SO4 A 190 >LEU^A 78 25.48 12.25 92.62 24.43 13.88 91.67 24.95 13.06 92.15 3 0 12.48 -999 ? O2 SO4 A 190 >ASP^A 79 20.91 8.62 91.93 19.33 7.98 90.64 20.12 8.30 91.29 2 0 4.87 -999 ? O2 SO4 A 190 >TYR.A 80 19.84 14.21 88.57 17.81 16.03 87.94 18.83 15.12 88.26 3 0 11.02 -999 ? O2 SO4 A 190 >ILE.A 81 19.60 12.89 83.80 19.28 11.69 83.05 19.44 12.29 83.43 3 0 9.07 -999 ? O3 SO4 A 190 >ALA.A 82 24.25 13.69 83.83 25.11 13.62 85.08 24.68 13.66 84.46 2 0 12.20 -999 ? O3 SO4 A 190 >PHE~A 83 24.20 14.53 79.10 21.61 13.55 78.61 22.91 14.04 78.86 3 0 13.72 -999 ? O3 SO4 A 190 >PRO~A 84 29.91 13.72 78.36 29.25 14.93 80.12 29.58 14.33 79.24 3 0 17.35 -999 ? O3 SO4 A 190 >ASP~A 85 28.08 19.65 79.72 28.80 20.26 77.82 28.44 19.95 78.77 2 0 21.54 -999 ? O3 SO4 A 190 >GLU~A 86 24.85 18.61 83.49 24.61 18.15 81.44 24.73 18.38 82.47 2 0 16.57 -999 ? O3 SO4 A 190 >ALA~A 87 29.96 16.04 85.21 30.33 14.70 84.56 30.15 15.37 84.89 2 0 16.62 -999 ? O3 SO4 A 190 >GLU~A 88 34.23 19.80 82.63 36.03 18.74 82.37 35.13 19.27 82.50 2 0 23.84 -999 ? O3 SO4 A 190 >ALA~A 89 31.16 21.36 85.85 29.80 21.94 85.49 30.48 21.65 85.67 2 0 21.63 -999 ? O3 SO4 A 190 >LEU~A 90 29.63 18.27 89.26 28.98 17.40 91.12 29.31 17.83 90.19 3 0 18.35 -999 ? O3 SO4 A 190 >ALA~A 91 34.02 18.21 89.16 34.65 17.38 88.06 34.34 17.80 88.61 2 0 21.57 -999 ? O3 SO4 A 190 >GLN~A 92 35.72 22.17 86.20 35.50 23.67 84.69 35.61 22.92 85.45 2 0 26.55 -999 ? O3 SO4 A 190 >THR~A 93 33.61 23.05 91.68 31.67 23.90 91.83 32.64 23.47 91.75 2 0 24.81 -999 ? O3 SO4 A 190 >VAL~A 94 34.23 20.18 94.09 33.27 18.36 93.33 33.75 19.27 93.71 3 0 23.19 -999 ? O3 SO4 A 190 >GLN~A 95 39.82 19.24 91.57 40.37 18.62 89.59 40.10 18.93 90.58 2 0 27.06 -999 ? O3 SO4 A 190 >ALA~A 96 38.21 23.73 93.75 37.59 24.81 92.85 37.90 24.27 93.30 2 0 29.39 -999 ? O3 SO4 A 190 >LYS~A 97 36.54 23.38 97.15 31.15 26.59 96.42 33.85 24.98 96.79 2 0 27.62 -999 ? O2 SO4 A 190 >VAL~A 98 37.78 19.97 98.33 36.18 18.72 99.13 36.98 19.34 98.73 3 0 27.12 -999 ? O2 SO4 A 190 >ASP.A 99 42.29 18.60 99.00 42.59 20.68 98.89 42.44 19.64 98.95 2 0 32.25 -999 ? O2 SO4 A 190 >ASP.A 100 42.38 14.01 98.91 44.33 14.77 99.22 43.35 14.39 99.06 2 0 31.26 -999 ? O3 SO4 A 190 >VAL^A 101 38.52 13.69 95.88 36.73 14.86 96.25 37.63 14.28 96.06 3 0 24.23 -999 ? O3 SO4 A 190 >GLU^A 102 39.18 8.58 92.35 39.96 6.66 92.82 39.57 7.62 92.59 2 0 23.15 -999 ? O3 SO4 A 190 >ILE^A 103 35.15 12.75 90.49 34.44 14.00 90.41 34.80 13.37 90.45 3 0 19.78 -999 ? O3 SO4 A 190 >ARG^A 104 34.88 5.29 91.19 37.75 4.26 90.86 36.31 4.78 91.03 2 0 20.37 -999 ? O3 SO4 A 190 >PHE^A 105 30.92 10.17 84.13 28.83 10.99 82.48 29.87 10.58 83.31 3 0 14.16 -999 ? O3 SO4 A 190 >ILE^A 106 29.38 4.93 86.78 29.78 3.99 87.62 29.58 4.46 87.20 3 0 11.79 -999 ? O3 SO4 A 190 >ILE^A 107 27.04 5.97 81.45 26.97 6.95 80.44 27.01 6.46 80.94 3 0 11.11 -999 ? O3 SO4 A 190 >LEU^A 108 23.79 2.13 84.74 24.53 1.61 86.70 24.16 1.87 85.72 3 0 6.76 -999 ? O3 SO4 A 190 >TRP^A 109 23.92 3.64 78.94 23.00 3.37 75.13 23.46 3.50 77.03 3 0 11.18 -999 ? O3 SO4 A 190 >THR.A 110 21.57 -2.39 79.38 20.02 -2.16 80.85 20.79 -2.27 80.12 2 0 8.73 -999 ? O3 SO4 A 190 >ASN~A 111 19.43 -4.32 76.06 18.26 -4.86 74.37 18.84 -4.59 75.22 2 0 15.09 -999 ? O4 SO4 A 190 >ARG~A 112 18.50 -0.19 70.63 19.61 2.61 71.16 19.06 1.21 70.90 2 0 15.67 -999 ? O3 SO4 A 190 >GLU~A 113 14.29 -5.24 72.30 13.75 -7.15 71.61 14.02 -6.19 71.95 2 0 18.62 -999 ? O4 SO4 A 190 >GLU~A 114 17.50 -5.75 78.44 16.32 -7.45 78.84 16.91 -6.60 78.64 2 0 13.08 -999 ? O4 SO4 A 190 >LEU~A 115 15.03 0.44 78.56 16.94 1.06 79.37 15.98 0.75 78.97 3 0 8.54 -999 ? O3 SO4 A 190 >LEU~A 116 11.29 -2.47 75.65 9.67 -3.19 74.40 10.48 -2.83 75.03 3 0 14.56 -999 ? O4 SO4 A 190 >ARG~A 117 8.80 -5.98 77.61 7.20 -5.26 75.09 8.00 -5.62 76.35 2 0 17.02 -999 ? O4 SO4 A 190 >ARG~A 118 14.84 -3.93 82.14 17.66 -4.11 83.39 16.25 -4.02 82.77 2 0 7.85 -999 ? O4 SO4 A 190 >ASP~A 119 9.42 1.40 81.84 8.83 1.26 79.83 9.12 1.33 80.84 2 0 10.21 -999 ? O1 SO4 A 190 >ALA.A 120 6.13 -1.93 81.53 6.16 -3.18 80.65 6.14 -2.55 81.09 2 0 13.25 -999 ? O4 SO4 A 190 >LEU.A 121 6.15 -3.35 85.96 6.76 -5.25 85.13 6.46 -4.30 85.54 3 0 11.91 -999 ? O4 SO4 A 190 >ARG.A 122 6.03 4.03 83.40 5.72 5.50 80.71 5.87 4.77 82.06 2 0 11.53 -999 ? O1 SO4 A 190 >LYS.A 123 1.92 2.39 86.45 -0.83 5.47 85.25 0.55 3.93 85.85 2 0 16.43 -999 ? O1 SO4 A 190 >LYS.A 124 -0.12 0.79 83.69 -3.45 3.44 80.18 -1.78 2.11 81.93 2 0 20.11 -999 ? O1 SO4 A 190 >GLY~A 129 7.08 3.87 77.18 7.59 4.50 77.25 7.33 4.19 77.21 1 0 12.78 -999 ? O1 SO4 A 190 >GLU~A 130 6.75 4.86 72.27 7.32 2.99 71.47 7.04 3.92 71.87 2 0 17.41 -999 ? O1 SO4 A 190 >ARG~A 131 10.77 9.44 78.89 10.77 7.65 81.40 10.77 8.54 80.14 2 0 7.72 -999 ? O1 SO4 A 190 >CYH~A 132 12.46 5.56 77.67 11.20 4.10 79.73 11.83 4.83 78.70 2 0 8.25 -999 ? O1 SO4 A 190 >LEU~A 133 13.88 5.26 73.10 13.91 3.22 72.41 13.90 4.24 72.75 3 0 14.08 -999 ? O1 SO4 A 190 >GLU~A 134 12.22 10.31 74.33 10.78 11.73 74.96 11.50 11.02 74.64 2 0 14.50 -999 ? O1 SO4 A 190 >LEU~A 135 17.14 9.30 78.54 17.01 10.73 80.17 17.07 10.01 79.35 3 0 9.22 -999 ? O1 SO4 A 190 >VAL~A 136 19.03 6.60 75.37 18.55 4.50 75.01 18.79 5.55 75.19 3 0 11.62 -999 ? O3 SO4 A 190 >GLU~A 137 17.61 9.42 71.47 16.32 9.92 69.88 16.96 9.67 70.67 2 0 17.66 -999 ? O1 SO4 A 190 >GLU~A 138 19.15 13.10 74.79 18.18 14.05 76.42 18.66 13.58 75.61 2 0 14.16 -999 ? O1 SO4 A 190 >PHE~A 139 23.34 8.88 78.16 22.71 9.69 80.76 23.02 9.28 79.46 3 0 10.35 -999 ? O3 SO4 A 190 >GLU~A 140 23.42 6.00 72.29 22.64 4.56 70.95 23.03 5.28 71.62 2 0 16.46 -999 ? O3 SO4 A 190 >SER~A 141 24.88 11.32 70.45 23.01 12.67 71.25 23.94 11.99 70.85 2 0 18.45 -999 ? O3 SO4 A 190 >LYS~A 142 26.86 13.03 73.20 24.17 16.30 76.58 25.51 14.66 74.89 2 0 17.14 -999 ? O3 SO4 A 190 >GLY.A 143 29.87 11.06 72.00 29.61 11.22 72.75 29.74 11.14 72.37 1 0 20.27 -999 ? O3 SO4 A 190 >ILE.A 144 29.81 9.58 76.58 29.06 9.93 77.77 29.43 9.75 77.17 3 0 16.08 -999 ? O3 SO4 A 190 >ASP.A 145 35.11 8.15 77.01 36.91 7.16 76.54 36.01 7.66 76.77 2 0 21.85 -999 ? O3 SO4 A 190 >GLU.A 146 32.47 2.21 74.61 30.90 3.32 73.73 31.69 2.76 74.17 2 0 18.41 -999 ? O3 SO4 A 190 >ARG.A 147 37.42 6.54 79.79 40.30 7.02 78.87 38.86 6.78 79.33 2 0 24.00 -999 ? O3 SO4 A 190 >TYR.A 148 33.27 7.70 81.37 35.51 9.38 81.53 34.39 8.54 81.45 3 0 17.97 -999 ? O3 SO4 A 190 >PHE^A 149 28.73 3.95 78.03 27.69 6.16 76.65 28.21 5.06 77.34 3 0 14.01 -999 ? O3 SO4 A 190 >TYR^A 150 29.02 -1.07 84.63 29.45 -3.39 86.12 29.24 -2.23 85.37 3 0 13.07 -999 ? O3 SO4 A 190 >ASN^A 151 26.81 -2.94 78.99 25.08 -3.63 77.96 25.95 -3.29 78.48 2 0 13.66 -999 ? O3 SO4 A 190 >THR.A 152 24.65 -4.69 82.80 24.34 -3.35 84.46 24.49 -4.02 83.63 2 0 10.05 -999 ? O3 SO4 A 190 >SER.A 153 22.30 -6.29 80.28 23.27 -6.30 78.03 22.78 -6.30 79.15 2 0 14.49 -999 ? O3 SO4 A 190 >HIS.A 154 25.08 -10.12 78.41 24.57 -10.49 76.41 24.83 -10.30 77.41 3 0 18.40 -999 ? O3 SO4 A 190 >LEU.A 155 25.08 -8.28 85.27 27.09 -8.35 84.44 26.09 -8.32 84.85 3 0 14.92 -999 ? O4 SO4 A 190 >GLN~A 156 22.15 -13.27 86.46 20.20 -13.41 85.63 21.17 -13.34 86.04 2 0 16.49 -999 ? O4 SO4 A 190 >PRO~A 157 18.41 -9.79 89.24 20.54 -9.12 89.30 19.47 -9.45 89.27 3 0 12.53 -999 ? O4 SO4 A 190 >THR~A 158 21.51 -11.41 92.28 21.69 -13.56 92.23 21.60 -12.48 92.26 2 0 17.65 -999 ? O4 SO4 A 190 >ASN~A 159 25.71 -10.52 90.32 25.50 -12.62 89.96 25.60 -11.57 90.14 2 0 17.97 -999 ? O4 SO4 A 190 >LEU~A 160 22.93 -6.14 93.36 22.25 -4.10 93.56 22.59 -5.12 93.46 3 0 11.70 -999 ? O4 SO4 A 190 >ASN~A 161 26.98 -7.43 96.63 25.51 -6.83 98.06 26.25 -7.13 97.34 2 0 16.97 -999 ? O2 SO4 A 190 >ASP~A 162 29.63 -8.84 92.01 29.79 -10.59 93.18 29.71 -9.72 92.60 2 0 19.80 -999 ? O4 SO4 A 190 >ILE~A 163 27.15 -4.58 89.92 26.19 -4.36 88.86 26.67 -4.47 89.39 3 0 12.54 -999 ? O3 SO4 A 190 >VAL~A 164 28.79 -2.10 93.11 27.15 -2.40 94.50 27.97 -2.25 93.81 3 0 13.89 -999 ? O3 SO4 A 190 >LYS~A 165 32.04 -3.71 94.27 33.85 -5.13 98.85 32.94 -4.42 96.56 2 0 22.01 -999 ? O2 SO4 A 190 >ASN~A 166 32.93 -3.99 89.54 33.91 -3.36 87.75 33.42 -3.68 88.64 2 0 17.72 -999 ? O3 SO4 A 190 >LEU~A 167 31.08 0.73 89.58 29.23 1.00 90.66 30.16 0.86 90.12 3 0 13.19 -999 ? O3 SO4 A 190 >LYS~A 168 33.74 1.18 93.45 32.58 -1.09 98.77 33.16 0.04 96.11 2 0 19.52 -999 ? O2 SO4 A 190 >THR~A 169 37.34 0.28 92.68 37.46 -1.44 93.96 37.40 -0.58 93.32 2 0 21.65 -999 ? O3 SO4 A 190 >ASN~A 170 36.31 -0.60 88.01 36.94 -1.34 86.13 36.63 -0.97 87.07 2 0 19.87 -999 ? O3 SO4 A 190 >PRO~A 171 41.29 0.82 87.05 39.51 1.93 87.80 40.40 1.38 87.42 3 0 22.75 -999 ? O3 SO4 A 190 >ARG~A 172 35.72 -0.19 83.57 33.98 -0.12 81.05 34.85 -0.15 82.31 2 0 17.60 -999 ? O3 SO4 A 190 >PHE~A 173 33.69 3.27 86.04 32.58 0.89 85.08 33.14 2.08 85.56 3 0 15.48 -999 ? O3 SO4 A 190 >ILE~A 174 39.54 6.73 87.83 40.94 7.04 88.03 40.24 6.88 87.93 3 0 22.65 -999 ? O3 SO4 A 190 >PHE.A 175 35.76 12.08 85.36 34.37 14.13 84.05 35.06 13.10 84.71 3 0 19.62 -999 ? O3 SO4 A 190 >CYH.A 176 40.27 9.90 83.11 40.42 7.17 82.29 40.34 8.54 82.70 2 0 23.25 -999 ? O3 SO4 A 190