REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-FEB-08 3C6V COMPND PROBABLE TAUTOMERASE/DEHALOGENASE AU4130; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS AF293; SOURCE 3 ORGANISM_TAXID: 330879; SOURCE 4 STRAIN: AF293 / CBS 101355 / FGSC A1100; SOURCE 5 GENE: AU04310, AFUA_3G03220; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: P15TVLIC AUTHOR A.U.SINGER,T.A.BINKOWSKI,T.SKARINA,O.KAGAN,A.M.EDWARDS,A.JOACHIMIAK, AUTHOR 2 A.SAVCHENKO,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 16 HET MSE A 73 8 HET MSE A 93 8 HET MSE B 1 8 HET MSE B 73 8 HET MSE B 93 8 HET MSE C 1 8 HET MSE C 73 8 HET MSE C 93 8 HET NA B 141 1 HET SO4 B 142 5 HET CL C 141 1 SITE 1 AC1 3 TYR B -3 ARG B 71 ASP C 111 SITE 1 AC2 3 ARG B 136 VAL B 138 ARG B 139 SITE 1 AC3 1 HOH C 350 >PHE.A -2 20.43 73.17 56.66 22.04 71.15 55.53 21.23 72.16 56.09 3 0 21.72 -999 ? CL CL C 141 >GLN.A -1 16.44 74.92 51.41 16.01 74.86 49.33 16.22 74.89 50.37 2 0 16.28 -999 ? CL CL C 141 >GLY.A 0 17.34 69.75 52.42 17.41 69.87 53.22 17.38 69.81 52.82 1 0 18.59 -999 ? CL CL C 141 >MET?A 1 18.55 66.61 53.93 18.92 65.37 51.00 18.73 65.99 52.47 2 0 17.89 -999 ? CL CL C 141 >PRO.A 2 21.00 66.18 57.36 21.33 65.96 55.14 21.17 66.07 56.25 3 0 22.53 -999 ? CL CL C 141 >ARG^A 3 22.82 59.14 52.18 20.63 58.79 50.12 21.72 58.97 51.15 2 0 20.23 -999 ? CL CL C 141 >TRP^A 4 25.79 64.17 57.46 28.49 65.60 59.98 27.14 64.88 58.72 3 0 24.54 -999 ? O2 SO4 B 142 >LEU^A 5 29.43 58.30 53.74 30.17 56.32 53.05 29.80 57.31 53.39 3 0 24.45 -999 ? NA NA B 141 >ILE^A 6 31.18 58.11 59.26 31.14 59.00 60.47 31.16 58.55 59.87 3 0 23.66 -999 ? O2 SO4 B 142 >GLN^A 7 34.18 55.20 54.30 35.00 55.84 52.49 34.59 55.52 53.39 2 0 23.58 -999 ? NA NA B 141 >HIS^A 8 35.09 53.73 61.28 33.78 52.17 61.78 34.44 52.95 61.53 3 0 24.69 -999 ? O3 SO4 B 142 >SER.A 9 39.60 52.01 60.69 40.95 53.60 61.92 40.28 52.80 61.31 2 0 20.43 -999 ? O3 SO4 B 142 >PRO.A 10 40.02 47.67 61.12 39.17 49.36 62.38 39.60 48.51 61.75 3 0 25.49 -999 ? O3 SO4 B 142 >ASN.A 11 40.47 48.58 67.06 40.21 46.48 66.87 40.34 47.53 66.96 2 0 26.58 -999 ? O3 SO4 B 142 >THR.A 12 38.62 53.06 66.30 39.65 54.05 64.66 39.14 53.56 65.48 2 0 20.21 -999 ? O3 SO4 B 142 >LEU.A 13 34.08 54.42 65.92 34.38 56.49 65.26 34.23 55.45 65.59 3 0 22.47 -999 ? O3 SO4 B 142 >THR~A 14 32.85 51.55 69.34 33.17 52.14 71.42 33.01 51.85 70.38 2 0 25.96 -999 ? O3 SO4 B 142 >PRO~A 15 29.67 48.48 68.71 29.86 50.74 68.69 29.76 49.61 68.70 3 0 29.79 -999 ? O3 SO4 B 142 >GLU~A 16 28.32 51.65 73.58 29.21 49.81 72.79 28.76 50.73 73.19 2 0 30.56 -999 ? O3 SO4 B 142 >GLU~A 17 32.83 56.01 71.14 34.94 55.68 70.84 33.88 55.85 70.99 2 0 22.13 -999 ? O3 SO4 B 142 >LYS~A 18 28.86 55.60 66.54 31.04 50.19 63.86 29.95 52.89 65.20 2 0 28.59 -999 ? O3 SO4 B 142 >SER~A 19 25.39 55.92 68.12 23.51 55.44 69.56 24.45 55.68 68.84 2 0 31.18 -999 ? O3 SO4 B 142 >HIS~A 20 27.60 60.29 71.95 27.89 62.15 72.87 27.75 61.22 72.41 3 0 25.28 -999 ? O3 SO4 B 142 >LEU~A 21 29.20 60.02 66.23 30.38 61.27 64.98 29.79 60.64 65.61 3 0 23.06 -999 ? O2 SO4 B 142 >ALA~A 22 24.82 60.00 65.07 24.22 58.65 64.68 24.52 59.33 64.88 2 0 28.89 -999 ? O2 SO4 B 142 >GLN~A 23 21.52 59.77 69.02 21.61 58.29 70.52 21.56 59.03 69.77 2 0 31.67 -999 ? O3 SO4 B 142 >GLN~A 24 26.61 64.30 69.86 28.64 64.38 70.40 27.62 64.34 70.13 2 0 23.00 -999 ? O3 SO4 B 142 >ILE~A 25 25.34 64.07 63.05 26.11 63.49 62.07 25.73 63.78 62.56 3 0 25.53 -999 ? O2 SO4 B 142 >THR~A 26 21.05 64.68 64.29 19.70 62.96 64.36 20.37 63.82 64.32 2 0 31.21 -999 ? CL CL C 141 >GLN~A 27 21.39 68.32 69.42 22.20 67.98 71.39 21.80 68.15 70.40 2 0 28.49 -999 ? O2 SO4 B 142 >ALA~A 28 22.76 69.77 65.08 24.12 69.54 64.46 23.44 69.65 64.77 2 0 25.67 -999 ? O2 SO4 B 142 >TYR~A 29 21.58 68.47 60.24 23.85 68.27 58.64 22.72 68.37 59.44 3 0 25.28 -999 ? CL CL C 141 >VAL~A 30 17.18 69.41 64.30 16.13 67.99 65.59 16.65 68.70 64.94 3 0 31.06 -999 ? CL CL C 141 >GLY~A 31 18.45 72.71 65.77 18.33 72.52 64.99 18.39 72.62 65.38 1 0 31.18 -999 ? O2 SO4 B 142 >PHE~A 32 20.83 73.64 61.34 23.62 73.43 61.76 22.23 73.54 61.55 3 0 27.25 -999 ? CL CL C 141 >GLY.A 33 14.76 73.28 62.02 15.25 72.72 61.76 15.00 73.00 61.89 1 0 28.50 -999 ? CL CL C 141 >LEU.A 34 16.12 69.29 59.50 17.00 69.81 57.57 16.56 69.55 58.54 3 0 24.72 -999 ? CL CL C 141 >PRO~A 35 11.49 67.35 58.74 12.94 67.53 60.48 12.21 67.44 59.61 3 0 27.18 -999 ? CL CL C 141 >ALA~A 36 14.92 64.50 62.76 14.58 63.87 64.10 14.75 64.18 63.43 2 0 31.44 -999 ? CL CL C 141 >PHE~A 37 12.02 61.62 58.96 10.47 62.78 56.88 11.24 62.20 57.92 3 0 27.30 -999 ? CL CL C 141 >TYR~A 38 14.75 65.73 56.47 12.57 66.94 55.21 13.66 66.34 55.84 3 0 23.41 -999 ? CL CL C 141 >VAL.A 39 19.31 63.10 59.07 20.21 64.32 60.71 19.76 63.71 59.89 3 0 26.71 -999 ? CL CL C 141 >GLN^A 40 19.18 59.20 56.20 18.64 57.81 54.69 18.91 58.50 55.44 2 0 24.64 -999 ? CL CL C 141 >VAL^A 41 24.43 58.77 59.14 25.34 59.86 60.86 24.88 59.31 60.00 3 0 28.44 -999 ? O2 SO4 B 142 >HIS^A 42 24.07 55.31 56.15 21.99 55.46 55.93 23.03 55.38 56.04 3 0 27.02 -999 ? CL CL C 141 >PHE^A 43 29.25 54.90 61.41 28.69 57.01 63.20 28.97 55.96 62.31 3 0 26.55 -999 ? O2 SO4 B 142 >ILE^A 44 31.67 51.89 55.54 31.38 51.36 54.13 31.53 51.63 54.83 3 0 28.49 -999 ? NA NA B 141 >GLU^A 45 35.78 48.74 60.57 35.65 47.54 62.26 35.71 48.14 61.42 2 0 28.11 -999 ? O3 SO4 B 142 >GLN.A 46 37.24 51.93 55.28 36.70 51.44 53.26 36.97 51.68 54.27 2 0 26.94 -999 ? NA NA B 141 >PRO.A 47 37.60 45.29 55.90 38.87 46.90 56.86 38.24 46.09 56.38 3 0 29.66 -999 ? O3 SO4 B 142 >ALA.A 48 43.14 46.81 57.53 44.04 46.22 58.65 43.59 46.52 58.09 2 0 26.90 -999 ? O3 SO4 B 142 >GLY.A 49 44.70 46.71 54.05 44.06 47.18 54.19 44.38 46.94 54.12 1 0 28.08 -999 ? O3 SO4 B 142 >THR.A 50 41.74 48.55 52.42 39.93 47.56 53.20 40.84 48.06 52.81 2 0 29.10 -999 ? O3 SO4 B 142 >SER^A 51 42.50 52.18 53.54 40.43 52.42 54.68 41.47 52.30 54.11 2 0 24.32 -999 ? O2 SO4 B 142 >PHE^A 52 46.30 52.28 51.21 46.40 49.46 51.13 46.35 50.87 51.17 3 0 25.54 -999 ? O1 SO4 B 142 >ILE^A 53 45.83 58.28 55.09 44.79 59.06 55.84 45.31 58.67 55.47 3 0 17.30 -999 ? O2 SO4 B 142 >GLY.A 54 49.60 59.15 52.20 49.25 58.39 52.15 49.43 58.77 52.17 1 0 18.03 -999 ? O1 SO4 B 142 >GLY.A 55 50.08 55.73 50.63 49.95 55.80 51.42 50.01 55.77 51.03 1 0 21.51 -999 ? O1 SO4 B 142 >GLU^A 56 52.43 55.18 54.48 54.12 54.93 55.69 53.27 55.06 55.09 2 0 19.22 -999 ? O1 SO4 B 142 >GLN^A 57 47.66 49.49 55.38 47.53 47.54 56.25 47.60 48.52 55.82 2 0 25.94 -999 ? O3 SO4 B 142 >HIS.A 58 45.65 56.60 59.30 45.83 58.11 60.75 45.74 57.36 60.02 3 0 15.98 -999 ? O3 SO4 B 142 >PRO.A 59 47.20 53.08 62.82 45.48 52.85 61.36 46.34 52.97 62.09 3 0 19.13 -999 ? O3 SO4 B 142 >ASN.A 60 44.18 55.81 64.67 43.15 56.44 66.47 43.67 56.13 65.57 2 0 16.29 -999 ? O3 SO4 B 142 >PHE^A 61 41.20 56.51 58.69 39.84 54.60 57.16 40.52 55.55 57.92 3 0 20.42 -999 ? O3 SO4 B 142 >VAL^A 62 37.73 58.69 60.29 36.20 58.93 61.91 36.96 58.81 61.10 3 0 19.00 -999 ? O2 SO4 B 142 >ALA^A 63 36.90 59.92 56.77 37.49 59.20 55.61 37.20 59.56 56.19 2 0 20.27 -999 ? O2 SO4 B 142 >LEU^A 64 33.19 62.70 57.66 33.64 62.71 59.80 33.42 62.71 58.73 3 0 19.92 -999 ? O2 SO4 B 142 >THR^A 65 31.60 62.64 53.36 31.95 61.68 51.46 31.77 62.16 52.41 2 0 20.21 -999 ? NA NA B 141 >ILE^A 66 28.96 66.25 54.94 28.89 66.97 56.18 28.92 66.61 55.56 3 0 22.96 -999 ? CL CL C 141 >TYR^A 67 26.39 63.01 50.07 28.28 61.19 49.02 27.33 62.10 49.55 3 0 18.76 -999 ? CL CL C 141 >HIS^A 68 24.83 69.69 53.33 25.32 69.91 55.37 25.07 69.80 54.35 3 0 20.35 -999 ? CL CL C 141 >LEU^A 69 20.08 70.41 49.01 18.60 68.90 48.72 19.34 69.65 48.87 3 0 14.76 -999 ? CL CL C 141 >ALA.A 70 22.99 72.94 46.76 23.16 72.92 45.23 23.08 72.93 46.00 2 0 11.07 -999 ? CL CL C 141 >ARG.A 71 20.45 77.00 44.01 20.12 77.81 41.04 20.28 77.41 42.52 2 0 9.29 -999 ? CL CL C 141 >THR.A 72 21.41 75.65 51.24 21.56 73.47 51.34 21.49 74.56 51.29 2 0 17.07 -999 ? CL CL C 141 >MET?A 73 24.18 77.78 52.81 25.80 74.94 55.61 24.99 76.36 54.21 2 0 21.93 -999 ? CL CL C 141 >THR.A 74 25.13 80.57 50.44 23.33 81.14 49.36 24.23 80.85 49.90 2 0 17.92 -999 ? CL CL C 141 >SER~A 75 26.47 83.19 52.90 25.39 83.42 55.07 25.93 83.31 53.98 2 0 24.19 -999 ? CL CL C 141 >ASP~A 76 31.04 83.97 54.43 32.80 83.12 55.17 31.92 83.54 54.80 2 0 22.26 -999 ? O2 SO4 B 142 >GLU~A 77 26.51 84.61 59.60 25.70 86.50 60.19 26.10 85.55 59.89 2 0 28.19 -999 ? O2 SO4 B 142 >GLN~A 78 23.74 81.23 56.19 22.67 80.91 54.36 23.20 81.07 55.28 2 0 22.12 -999 ? CL CL C 141 >ARG~A 79 29.24 79.05 52.38 29.34 76.80 50.29 29.29 77.93 51.34 2 0 18.52 -999 ? CL CL C 141 >GLN~A 80 32.72 81.16 58.23 34.45 79.91 58.15 33.59 80.54 58.19 2 0 18.28 -999 ? O2 SO4 B 142 >GLY~A 81 28.34 78.73 61.56 28.64 78.21 60.98 28.49 78.47 61.27 1 0 22.48 -999 ? O2 SO4 B 142 >PHE~A 82 27.40 73.35 58.46 27.47 70.58 58.00 27.44 71.96 58.23 3 0 23.21 -999 ? O2 SO4 B 142 >LEU~A 83 32.61 74.96 59.59 33.11 74.51 57.48 32.86 74.73 58.53 3 0 18.13 -999 ? O2 SO4 B 142 >LYS~A 84 31.69 75.70 63.98 30.78 80.35 68.23 31.24 78.02 66.10 2 0 20.69 -999 ? O2 SO4 B 142 >ARG~A 85 25.75 73.45 66.32 25.35 70.89 67.96 25.55 72.17 67.14 2 0 24.49 -999 ? O2 SO4 B 142 >ILE~A 86 29.93 69.70 62.16 29.75 69.67 60.70 29.84 69.68 61.43 3 0 20.29 -999 ? O2 SO4 B 142 >ASP~A 87 34.47 72.17 64.60 35.21 72.31 62.61 34.84 72.24 63.61 2 0 14.62 -999 ? O2 SO4 B 142 >ALA~A 88 31.96 71.39 68.31 30.72 72.31 68.57 31.34 71.85 68.44 2 0 19.22 -999 ? O2 SO4 B 142 >PHE~A 89 29.26 67.05 66.95 28.14 66.99 64.35 28.70 67.02 65.65 3 0 21.61 -999 ? O2 SO4 B 142 >LEU~A 90 33.89 66.44 64.50 32.61 65.70 62.89 33.25 66.07 63.70 3 0 17.61 -999 ? O2 SO4 B 142 >THR~A 91 36.90 67.66 67.53 38.05 69.46 67.09 37.48 68.56 67.31 2 0 12.11 -999 ? O2 SO4 B 142 >PRO~A 92 34.56 68.44 71.19 36.17 66.99 70.53 35.36 67.71 70.86 3 0 15.87 -999 ? O3 SO4 B 142 >MET?A 93 35.40 63.09 70.17 32.67 60.30 68.38 34.03 61.69 69.27 2 0 20.76 -999 ? O3 SO4 B 142 >PHE~A 94 37.05 62.34 65.69 34.76 61.44 64.32 35.90 61.89 65.01 3 0 17.21 -999 ? O3 SO4 B 142 >GLU~A 95 42.57 66.82 69.35 42.28 68.85 68.93 42.42 67.84 69.14 2 0 8.62 -999 ? O3 SO4 B 142 >PRO~A 96 39.61 63.83 73.10 41.47 63.29 71.96 40.54 63.56 72.53 3 0 13.59 -999 ? O3 SO4 B 142 >LYS~A 97 41.76 59.53 70.75 37.91 56.04 70.48 39.84 57.78 70.61 2 0 19.84 -999 ? O3 SO4 B 142 >GLY~A 98 44.62 60.60 68.44 43.85 60.47 68.21 44.23 60.54 68.33 1 0 12.02 -999 ? O3 SO4 B 142 >ILE.A 99 40.75 59.95 65.53 39.54 59.26 65.30 40.14 59.61 65.42 3 0 15.41 -999 ? O3 SO4 B 142 >ASP^A 100 44.21 61.49 61.17 46.12 61.90 62.03 45.17 61.70 61.60 2 0 11.18 -999 ? O3 SO4 B 142 >TRP^A 101 37.48 65.35 61.94 40.08 66.34 64.75 38.78 65.84 63.35 3 0 12.79 -999 ? O2 SO4 B 142 >GLU^A 102 39.34 65.19 54.95 39.84 64.44 53.05 39.59 64.82 54.00 2 0 17.41 -999 ? O2 SO4 B 142 >TYR^A 103 34.48 67.67 57.89 34.60 70.18 59.18 34.54 68.93 58.53 3 0 16.80 -999 ? O2 SO4 B 142 >PHE^A 104 34.80 66.42 51.15 34.57 63.99 49.76 34.69 65.20 50.46 3 0 17.56 -999 ? NA NA B 141 >VAL^A 105 30.59 68.68 51.94 29.19 69.96 53.11 29.89 69.32 52.52 3 0 20.09 -999 ? NA NA B 141 >THR^A 106 29.32 67.83 48.48 29.18 65.89 47.48 29.25 66.86 47.98 2 0 16.17 -999 ? CL CL C 141 >GLU^A 107 26.65 71.53 48.34 26.61 73.65 48.49 26.63 72.59 48.42 2 0 15.16 -999 ? CL CL C 141 >ALA^A 108 23.17 68.11 45.05 22.76 66.71 45.47 22.96 67.41 45.26 2 0 12.13 -999 ? CL CL C 141 >PRO~A 109 20.64 68.46 41.41 20.78 69.44 43.47 20.71 68.95 42.44 3 0 8.48 -999 ? CL CL C 141 >ARG~A 110 14.66 72.40 47.54 13.28 71.70 50.21 13.97 72.05 48.88 2 0 17.84 -999 ? CL CL C 141 >ASP~A 111 14.48 70.11 41.38 16.01 70.01 39.94 15.24 70.06 40.66 2 0 7.94 -999 ? CL CL C 141 >LEU~A 112 17.15 65.34 41.31 17.15 65.60 39.15 17.15 65.47 40.23 3 0 9.44 -999 ? CL CL C 141 >TRP~A 113 16.27 64.14 48.96 14.91 67.10 51.17 15.59 65.62 50.07 3 0 17.75 -999 ? CL CL C 141 >LYS^A 114 12.66 62.52 47.14 8.48 62.38 42.46 10.57 62.45 44.80 2 0 17.81 -999 ? CL CL C 141 >ILE^A 115 11.79 61.54 51.73 12.40 61.90 52.99 12.10 61.72 52.36 3 0 22.51 -999 ? CL CL C 141 >ASN.A 116 8.45 57.70 51.40 9.30 56.60 52.99 8.88 57.15 52.19 2 0 26.76 -999 ? CL CL C 141 >GLY.A 117 8.50 58.93 46.59 8.53 59.46 47.21 8.52 59.20 46.90 1 0 21.80 -999 ? CL CL C 141 >LEU.A 118 6.84 62.56 49.07 4.86 61.74 49.54 5.85 62.15 49.30 3 0 23.55 -999 ? CL CL C 141 >ALA.A 119 9.28 65.83 47.01 8.97 66.82 45.88 9.12 66.32 46.44 2 0 17.63 -999 ? CL CL C 141 >PRO.A 120 11.85 65.84 50.51 9.95 66.87 49.89 10.90 66.36 50.20 3 0 19.72 -999 ? CL CL C 141 >PRO.A 121 7.46 69.06 53.53 8.46 69.78 51.66 7.96 69.42 52.59 3 0 22.78 -999 ? CL CL C 141 >ALA.A 122 9.72 73.85 51.03 8.96 75.09 50.40 9.34 74.47 50.72 2 0 20.66 -999 ? CL CL C 141 >ALA.A 123 12.13 74.96 53.77 13.61 75.40 53.54 12.87 75.18 53.66 2 0 21.08 -999 ? CL CL C 141 >GLY.A 124 10.48 76.97 56.53 10.09 76.49 56.06 10.28 76.73 56.29 1 0 25.33 -999 ? CL CL C 141 >SER~A 125 6.96 76.14 55.21 6.96 74.07 53.94 6.96 75.11 54.58 2 0 24.51 -999 ? CL CL C 141 >GLU~A 126 2.47 77.21 57.77 3.07 77.37 59.80 2.77 77.29 58.79 2 0 31.94 -999 ? CL CL C 141 >GLU~A 127 2.67 72.10 53.07 2.09 74.21 53.23 2.38 73.15 53.15 2 0 27.19 -999 ? CL CL C 141 >GLU~A 128 10.04 71.54 57.01 11.69 72.79 56.69 10.87 72.16 56.85 2 0 24.40 -999 ? CL CL C 141 >LYS~A 129 6.36 71.95 60.18 7.96 76.81 60.80 7.16 74.38 60.49 2 0 30.16 -999 ? CL CL C 141 >VAL~A 130 3.89 69.04 59.81 1.88 68.73 58.84 2.89 68.88 59.33 3 0 31.23 -999 ? CL CL C 141 >TRP~A 131 5.56 66.59 55.89 7.95 64.88 53.21 6.75 65.74 54.55 3 0 25.63 -999 ? CL CL C 141 >VAL~A 132 8.85 67.94 61.76 10.03 69.76 62.28 9.44 68.85 62.02 3 0 30.26 -999 ? CL CL C 141 >ARG~A 133 2.38 68.69 64.85 0.31 68.55 62.58 1.35 68.62 63.71 2 0 35.39 -999 ? CL CL C 141 >GLU~A 134 2.67 64.35 61.76 1.71 63.84 63.59 2.19 64.10 62.67 2 0 36.09 -999 ? CL CL C 141 >ASN~A 135 9.33 62.56 63.39 11.40 62.09 63.21 10.36 62.33 63.30 2 0 31.96 -999 ? CL CL C 141 >ARG.A 136 4.37 59.50 59.77 1.70 60.15 58.37 3.04 59.82 59.07 2 0 33.10 -999 ? CL CL C 141 >PRO.A 137 7.98 59.95 54.63 7.19 61.71 55.79 7.58 60.83 55.21 3 0 27.21 -999 ? CL CL C 141 >VAL.A 138 3.31 63.04 55.47 2.20 63.90 57.18 2.75 63.47 56.32 3 0 29.95 -999 ? CL CL C 141 >ARG.A 139 1.05 60.55 49.02 1.96 59.68 46.21 1.50 60.12 47.61 2 0 25.70 -999 ? CL CL C 141 >PHE.A 140 0.59 67.32 53.04 3.00 68.36 54.05 1.79 67.84 53.54 3 0 27.72 -999 ? CL CL C 141 >LEU~B -4 42.58 73.67 37.78 42.04 75.61 36.89 42.31 74.64 37.34 3 0 8.07 -999 ? NA NA B 141 >TYR~B -3 42.04 69.30 36.50 40.29 70.64 34.73 41.17 69.97 35.61 3 0 -4.73 -999 ? NA NA B 141s >PHE~B -2 47.42 66.95 39.98 47.75 64.70 38.34 47.58 65.83 39.16 3 0 12.74 -999 ? NA NA B 141 >GLN.B -1 42.68 71.92 43.62 41.70 73.78 43.22 42.19 72.85 43.42 2 0 11.36 -999 ? NA NA B 141 >GLY.B 0 42.96 68.14 46.27 42.54 68.34 45.58 42.75 68.24 45.92 1 0 14.10 -999 ? NA NA B 141 >MET?B 1 41.33 66.88 48.31 37.74 67.39 48.10 39.53 67.13 48.21 2 0 14.67 -999 ? NA NA B 141 >PRO.B 2 43.80 63.34 46.32 42.18 64.54 47.31 42.99 63.94 46.81 3 0 15.69 -999 ? NA NA B 141 >ARG^B 3 38.07 60.09 51.12 36.13 61.55 53.04 37.10 60.82 52.08 2 0 21.07 -999 ? O2 SO4 B 142 >TRP^B 4 41.75 59.76 44.63 42.74 58.10 41.20 42.25 58.93 42.91 3 0 15.36 -999 ? NA NA B 141 >LEU^B 5 35.25 55.83 46.85 33.81 54.62 47.97 34.53 55.23 47.41 3 0 20.27 -999 ? NA NA B 141 >ILE^B 6 38.97 51.84 44.62 40.25 51.87 43.77 39.61 51.86 44.20 3 0 21.11 -999 ? NA NA B 141 >GLN^B 7 32.60 50.79 45.46 30.85 51.79 44.78 31.73 51.29 45.12 2 0 22.12 -999 ? NA NA B 141 >HIS^B 8 37.67 45.80 44.56 38.32 45.17 46.47 37.99 45.48 45.52 3 0 27.21 -999 ? NA NA B 141 >SER.B 9 34.57 42.51 42.72 35.32 42.22 40.42 34.94 42.37 41.57 2 0 28.58 -999 ? NA NA B 141 >PRO.B 10 33.64 39.18 45.33 35.51 40.11 44.49 34.57 39.65 44.91 3 0 32.40 -999 ? NA NA B 141 >ASN.B 11 38.81 36.64 43.42 38.28 35.44 45.11 38.55 36.04 44.27 2 0 36.39 -999 ? NA NA B 141 >THR.B 12 40.01 41.02 41.56 38.35 41.95 40.52 39.18 41.48 41.04 2 0 28.87 -999 ? NA NA B 141 >LEU.B 13 42.53 44.53 43.58 42.23 46.09 42.10 42.38 45.31 42.84 3 0 26.87 -999 ? NA NA B 141 >THR~B 14 45.15 41.43 45.68 46.78 40.61 44.57 45.97 41.02 45.12 2 0 32.84 -999 ? NA NA B 141 >PRO~B 15 45.38 41.20 50.09 45.89 42.67 48.43 45.64 41.93 49.26 3 0 33.24 -999 ? NA NA B 141 >GLU~B 16 50.97 41.90 47.93 49.51 40.56 48.82 50.24 41.23 48.37 2 0 35.09 -999 ? O1 SO4 B 142 >GLU~B 17 47.84 43.81 42.41 46.69 42.36 41.35 47.26 43.09 41.88 2 0 30.28 -999 ? NA NA B 141 >LYS~B 18 45.62 47.71 46.42 41.12 44.15 49.01 43.37 45.93 47.71 2 0 30.31 -999 ? NA NA B 141 >SER~B 19 48.68 48.98 48.30 50.66 48.87 49.64 49.67 48.92 48.97 2 0 27.47 -999 ? O1 SO4 B 142 >HIS~B 20 52.13 49.00 43.11 53.29 49.70 41.51 52.71 49.35 42.31 3 0 27.40 -999 ? NA NA B 141 >LEU~B 21 46.38 50.90 43.21 45.12 51.59 41.59 45.75 51.25 42.40 3 0 22.48 -999 ? NA NA B 141 >ALA~B 22 47.40 53.65 46.60 47.05 53.18 48.01 47.22 53.42 47.30 2 0 24.31 -999 ? NA NA B 141 >GLN~B 23 52.43 53.03 48.02 54.05 51.67 48.16 53.24 52.35 48.09 2 0 26.20 -999 ? O1 SO4 B 142 >GLN~B 24 51.61 53.29 41.49 51.27 52.03 39.83 51.44 52.66 40.66 2 0 23.81 -999 ? NA NA B 141 >ILE~B 25 46.49 57.13 43.86 45.15 56.84 43.91 45.82 56.99 43.88 3 0 18.78 -999 ? NA NA B 141 >THR~B 26 49.68 59.28 46.21 49.94 58.79 48.35 49.81 59.03 47.28 2 0 21.13 -999 ? O1 SO4 B 142 >GLN~B 27 55.06 59.52 42.92 56.04 60.97 44.22 55.55 60.25 43.57 2 0 23.67 -999 ? NA NA B 141 >ALA~B 28 50.76 61.56 41.34 49.49 60.96 40.71 50.13 61.26 41.02 2 0 17.03 -999 ? NA NA B 141 >TYR~B 29 46.98 63.80 44.07 44.48 63.17 42.91 45.73 63.49 43.49 3 0 14.73 -999 ? NA NA B 141 >VAL~B 30 52.71 64.58 45.68 53.78 63.39 47.24 53.25 63.98 46.46 3 0 20.15 -999 ? O1 SO4 B 142 >GLY~B 31 54.39 65.38 42.30 53.76 65.79 42.69 54.08 65.58 42.50 1 0 20.08 -999 ? NA NA B 141 >PHE.B 32 50.91 68.18 40.02 51.06 67.70 37.23 50.99 67.94 38.62 3 0 15.11 -999 ? NA NA B 141 >GLY.B 33 53.18 69.72 45.65 52.58 69.23 45.61 52.88 69.47 45.63 1 0 19.56 -999 ? O1 SO4 B 142 >LEU.B 34 49.17 67.40 47.19 47.04 67.67 47.51 48.11 67.54 47.35 3 0 17.87 -999 ? NA NA B 141 >PRO~B 35 50.35 69.02 52.10 50.97 67.39 50.68 50.66 68.21 51.39 3 0 14.15 -999 ? O1 SO4 B 142 >ALA~B 36 51.28 63.17 51.02 52.44 62.27 51.38 51.86 62.72 51.20 2 0 16.56 -999 ? O1 SO4 B 142 >PHE~B 37 48.64 64.60 55.71 47.92 67.25 56.30 48.28 65.92 56.00 3 0 11.22 -999 ? O2 SO4 B 142 >TYR~B 38 46.33 67.13 51.44 46.79 69.73 52.33 46.56 68.43 51.89 3 0 14.09 -999 ? O2 SO4 B 142 >VAL.B 39 45.70 61.56 49.61 46.82 61.21 47.78 46.26 61.38 48.69 3 0 19.68 -999 ? NA NA B 141 >GLN^B 40 42.36 60.49 52.89 41.17 60.35 54.63 41.76 60.42 53.76 2 0 18.04 -999 ? O2 SO4 B 142 >VAL^B 41 42.32 55.91 48.94 43.62 55.36 47.22 42.97 55.63 48.08 3 0 21.21 -999 ? NA NA B 141 >HIS^B 42 39.11 55.21 52.11 39.93 56.49 53.56 39.52 55.85 52.84 3 0 22.92 -999 ? O2 SO4 B 142 >PHE^B 43 41.04 49.51 47.67 43.22 50.34 46.10 42.13 49.92 46.89 3 0 24.57 -999 ? NA NA B 141 >ILE^B 44 34.14 49.35 49.29 33.03 49.91 50.10 33.58 49.63 49.70 3 0 26.08 -999 ? NA NA B 141 >GLU^B 45 35.53 42.41 47.65 36.78 40.82 48.16 36.16 41.62 47.91 2 0 32.54 -999 ? NA NA B 141 >GLN.B 46 31.13 46.46 45.41 29.50 47.41 46.40 30.32 46.94 45.90 2 0 26.90 -999 ? NA NA B 141 >PRO.B 47 29.82 41.30 49.59 30.46 41.29 47.41 30.14 41.30 48.50 3 0 32.95 -999 ? NA NA B 141 >ALA.B 48 29.00 38.56 44.40 29.29 37.07 44.14 29.14 37.82 44.27 2 0 35.32 -999 ? NA NA B 141 >GLY.B 49 25.37 39.55 43.87 25.91 40.12 44.02 25.64 39.83 43.94 1 0 33.53 -999 ? CL CL C 141 >THR.B 50 25.79 43.17 45.00 27.07 43.00 46.78 26.43 43.09 45.89 2 0 31.52 -999 ? NA NA B 141 >SER^B 51 27.21 44.67 41.75 29.35 45.16 42.78 28.28 44.92 42.27 2 0 27.45 -999 ? NA NA B 141 >PHE^B 52 23.41 44.19 39.50 22.55 42.23 41.31 22.98 43.21 40.41 3 0 28.94 -999 ? CL CL C 141 >ILE^B 53 28.53 46.39 35.02 29.93 46.94 35.08 29.23 46.67 35.05 3 0 24.54 -999 ? NA NA B 141 >GLY.B 54 24.50 46.50 32.29 24.51 46.13 33.04 24.51 46.31 32.66 1 0 25.25 -999 ? CL CL C 141 >GLY.B 55 22.52 44.18 34.55 23.31 44.07 34.42 22.92 44.12 34.48 1 0 27.32 -999 ? CL CL C 141 >GLU.B 56 27.53 40.38 33.60 29.37 40.60 32.45 28.45 40.49 33.02 2 0 30.32 -999 ? NA NA B 141 >GLN.B 57 24.80 39.55 39.27 24.04 38.06 40.59 24.42 38.81 39.93 2 0 34.08 -999 ? CL CL C 141 >HIS.B 58 31.81 42.92 35.50 33.38 43.09 34.12 32.60 43.00 34.81 3 0 27.31 -999 ? NA NA B 141 >PRO.B 59 33.00 37.94 36.48 32.53 39.56 38.01 32.76 38.75 37.25 3 0 31.68 -999 ? NA NA B 141 >ASN.B 60 36.75 40.48 36.25 38.87 40.69 36.25 37.81 40.59 36.25 2 0 29.45 -999 ? NA NA B 141 >PHE^B 61 33.31 45.68 38.83 32.17 45.90 41.39 32.74 45.79 40.11 3 0 25.34 -999 ? NA NA B 141 >VAL^B 62 36.83 48.20 39.38 38.97 48.35 40.08 37.90 48.28 39.73 3 0 22.53 -999 ? NA NA B 141 >ALA^B 63 34.58 51.27 39.78 33.08 51.05 40.12 33.83 51.16 39.95 2 0 20.32 -999 ? NA NA B 141 >LEU^B 64 37.74 54.69 40.40 39.37 53.44 39.68 38.56 54.07 40.04 3 0 17.20 -999 ? NA NA B 141 >THR^B 65 34.92 57.64 42.38 32.89 57.86 43.16 33.90 57.75 42.77 2 0 15.87 -999 ? NA NA B 141 >ILE^B 66 38.42 60.76 41.46 39.61 60.59 40.74 39.02 60.67 41.10 3 0 12.08 -999 ? NA NA B 141 >TYR^B 67 34.76 62.18 46.46 32.62 60.42 46.68 33.69 61.30 46.57 3 0 15.84 -999 ? NA NA B 141 >HIS^B 68 39.75 65.95 42.21 41.37 64.87 41.41 40.56 65.41 41.81 3 0 10.02 -999 ? NA NA B 141 >LEU^B 69 39.05 71.23 45.38 39.82 71.11 47.49 39.44 71.17 46.43 3 0 13.07 -999 ? NA NA B 141 >ALA.B 70 35.66 72.49 42.70 34.37 73.21 43.10 35.02 72.85 42.90 2 0 10.26 -999 ? NA NA B 141 >ARG.B 71 38.81 71.67 37.97 36.25 71.70 36.22 37.53 71.68 37.09 2 0 -3.13 -999 ? NA NA B 141s >THR.B 72 37.69 78.25 39.34 39.56 79.10 40.00 38.62 78.68 39.67 2 0 11.44 -999 ? NA NA B 141 >MET?B 73 37.72 77.32 35.63 41.11 79.57 34.12 39.42 78.45 34.87 2 0 10.53 -999 ? NA NA B 141 >THR.B 74 38.05 74.55 33.03 36.53 73.28 32.19 37.29 73.91 32.61 2 0 3.66 -999 ? NA NA B 141 >SER~B 75 41.42 73.92 31.35 43.83 74.03 31.34 42.63 73.97 31.35 2 0 8.42 -999 ? NA NA B 141 >ASP~B 76 41.19 71.40 27.21 39.10 71.69 27.12 40.15 71.55 27.16 2 0 7.16 -999 ? NA NA B 141 >GLU~B 77 47.85 72.48 28.83 48.94 74.06 27.86 48.40 73.27 28.34 2 0 14.04 -999 ? NA NA B 141 >GLN~B 78 46.18 72.99 33.56 45.75 74.45 35.03 45.97 73.72 34.29 2 0 10.07 -999 ? NA NA B 141 >ARG~B 79 39.19 67.38 31.37 38.90 68.75 28.66 39.05 68.07 30.01 2 0 5.56 -999 ? NA NA B 141 >GLN~B 80 43.58 66.77 27.48 42.59 64.94 26.91 43.09 65.86 27.20 2 0 10.20 -999 ? NA NA B 141 >GLY~B 81 47.60 66.18 32.04 46.85 65.94 32.23 47.23 66.06 32.13 1 0 11.52 -999 ? NA NA B 141 >PHE~B 82 43.70 64.66 36.68 42.44 62.93 38.50 43.07 63.79 37.59 3 0 9.59 -999 ? NA NA B 141 >LEU~B 83 42.91 62.26 31.82 40.80 62.71 32.19 41.86 62.49 32.00 3 0 9.15 -999 ? NA NA B 141 >LYS~B 84 47.24 61.09 31.30 51.83 62.32 27.14 49.53 61.70 29.22 2 0 18.05 -999 ? NA NA B 141 >ARG~B 85 50.87 63.70 36.31 52.25 65.74 34.43 51.56 64.72 35.37 2 0 15.99 -999 ? NA NA B 141 >ILE~B 86 44.82 58.99 36.92 43.69 59.80 37.20 44.25 59.40 37.06 3 0 13.33 -999 ? NA NA B 141 >ASP~B 87 45.41 56.91 31.65 43.40 57.59 31.38 44.40 57.25 31.52 2 0 14.18 -999 ? NA NA B 141 >ALA~B 88 49.50 55.80 33.23 50.59 56.85 33.30 50.04 56.33 33.27 2 0 18.99 -999 ? NA NA B 141 >PHE~B 89 48.46 55.20 38.42 46.80 57.16 39.65 47.63 56.18 39.04 3 0 18.30 -999 ? NA NA B 141 >LEU~B 90 44.13 53.36 36.04 43.19 54.34 37.68 43.66 53.85 36.86 3 0 17.78 -999 ? NA NA B 141 >THR~B 91 45.63 51.09 32.60 45.20 51.87 30.60 45.42 51.48 31.60 2 0 20.16 -999 ? NA NA B 141 >PRO~B 92 50.06 51.05 33.09 48.35 49.57 33.09 49.20 50.31 33.09 3 0 23.22 -999 ? NA NA B 141 >MET?B 93 47.36 47.48 36.30 46.53 47.90 40.44 46.95 47.69 38.37 2 0 25.02 -999 ? NA NA B 141 >PHE~B 94 42.60 48.38 36.33 42.24 49.73 38.78 42.42 49.06 37.56 3 0 21.97 -999 ? NA NA B 141 >GLU~B 95 44.70 46.44 28.81 44.93 48.23 27.67 44.81 47.33 28.24 2 0 23.95 -999 ? NA NA B 141 >PRO~B 96 48.20 44.07 32.74 46.30 43.39 31.74 47.25 43.73 32.24 3 0 28.25 -999 ? NA NA B 141 >LYS~B 97 44.01 41.36 34.32 44.84 40.98 39.69 44.42 41.17 37.00 2 0 30.65 -999 ? NA NA B 141 >GLY~B 98 41.10 41.73 31.83 41.22 42.11 32.55 41.16 41.92 32.19 1 0 28.61 -999 ? NA NA B 141 >ILE.B 99 40.16 44.84 35.50 40.43 45.16 36.90 40.30 45.00 36.20 3 0 25.32 -999 ? NA NA B 141 >ASP^B 100 35.23 46.15 32.71 35.22 44.91 30.99 35.23 45.53 31.85 2 0 25.25 -999 ? NA NA B 141 >TRP^B 101 39.99 52.02 34.70 41.40 49.87 31.70 40.69 50.95 33.20 3 0 19.40 -999 ? NA NA B 141 >GLU^B 102 33.21 54.44 34.74 31.08 54.36 34.84 32.14 54.40 34.79 2 0 16.67 -999 ? NA NA B 141 >TYR^B 103 38.63 57.21 36.01 40.24 58.15 33.90 39.44 57.68 34.95 3 0 12.61 -999 ? NA NA B 141 >PHE^B 104 32.44 59.68 38.15 30.84 59.27 40.45 31.64 59.48 39.30 3 0 12.98 -999 ? NA NA B 141 >VAL^B 105 35.61 62.93 39.26 37.46 64.10 39.14 36.54 63.51 39.20 3 0 8.49 -999 ? NA NA B 141 >THR^B 106 33.06 64.70 41.42 31.84 63.78 43.01 32.45 64.24 42.21 2 0 12.25 -999 ? NA NA B 141 >GLU^B 107 35.21 68.59 40.93 35.58 69.75 39.18 35.39 69.17 40.06 2 0 5.65 -999 ? NA NA B 141 >ALA^B 108 33.19 69.84 46.33 33.49 68.86 47.45 33.34 69.35 46.89 2 0 14.21 -999 ? NA NA B 141 >PRO~B 109 31.48 73.20 48.61 33.36 72.79 47.42 32.42 73.00 48.02 3 0 15.30 -999 ? NA NA B 141 >ARG~B 110 40.35 76.14 48.90 42.92 74.54 48.65 41.63 75.34 48.78 2 0 16.79 -999 ? NA NA B 141 >ASP~B 111 34.96 77.58 51.83 32.90 77.51 51.37 33.93 77.54 51.60 2 0 19.63 -999 ? NA NA B 141 >LEU~B 112 32.26 72.91 53.08 30.56 74.25 53.28 31.41 73.58 53.18 3 0 20.56 -999 ? NA NA B 141 >TRP~B 113 38.75 68.56 52.92 41.96 70.06 51.14 40.35 69.31 52.03 3 0 16.28 -999 ? O2 SO4 B 142 >LYS^B 114 38.79 70.44 56.94 36.65 74.81 60.97 37.72 72.63 58.95 2 0 13.81 -999 ? O2 SO4 B 142 >ILE^B 115 42.72 67.75 57.27 43.48 67.04 56.24 43.10 67.40 56.75 3 0 11.68 -999 ? O2 SO4 B 142 >ASN.B 116 43.22 67.30 62.30 43.92 65.28 62.13 43.57 66.29 62.22 2 0 9.58 -999 ? O2 SO4 B 142 >GLY.B 117 39.38 70.43 62.32 40.03 70.49 61.84 39.71 70.46 62.08 1 0 10.78 -999 ? O2 SO4 B 142 >LEU.B 118 43.08 72.75 60.53 44.18 73.18 62.31 43.63 72.97 61.42 3 0 7.03 -999 ? O2 SO4 B 142 >ALA.B 119 40.93 74.36 56.88 40.25 75.67 56.51 40.59 75.02 56.70 2 0 13.09 -999 ? O2 SO4 B 142 >PRO.B 120 42.77 71.37 54.26 43.29 73.44 55.04 43.03 72.41 54.65 3 0 12.32 -999 ? O2 SO4 B 142 >PRO.B 121 47.99 74.87 54.54 46.01 75.55 53.74 47.00 75.21 54.14 3 0 11.57 -999 ? O2 SO4 B 142 >ALA.B 122 45.87 77.78 50.02 46.01 79.29 49.75 45.94 78.54 49.89 2 0 17.17 -999 ? O2 SO4 B 142 >ALA.B 123 47.28 75.83 47.07 46.48 75.51 45.79 46.88 75.67 46.43 2 0 16.44 -999 ? NA NA B 141 >GLY.B 124 50.91 76.92 46.54 50.56 77.06 47.22 50.73 76.99 46.88 1 0 19.09 -999 ? O2 SO4 B 142 >SER~B 125 51.19 79.01 49.71 49.74 78.16 51.42 50.47 78.58 50.57 2 0 14.80 -999 ? O2 SO4 B 142 >GLU~B 126 55.26 81.38 52.01 55.03 83.40 52.74 55.14 82.39 52.38 2 0 17.37 -999 ? O2 SO4 B 142 >GLU~B 127 50.24 79.43 56.06 48.34 80.27 56.47 49.29 79.85 56.27 2 0 11.71 -999 ? O2 SO4 B 142 >GLU~B 128 50.35 73.24 50.45 49.55 73.27 48.49 49.95 73.26 49.47 2 0 16.58 -999 ? O2 SO4 B 142 >LYS~B 129 54.81 74.15 52.40 56.02 76.01 47.65 55.42 75.08 50.02 2 0 18.47 -999 ? O1 SO4 B 142 >VAL~B 130 54.68 73.80 56.20 54.51 75.19 57.90 54.59 74.49 57.05 3 0 8.98 -999 ? O1 SO4 B 142 >TRP~B 131 50.06 73.05 57.33 46.31 71.80 57.39 48.19 72.42 57.36 3 0 7.83 -999 ? O2 SO4 B 142 >VAL~B 132 54.15 69.36 53.24 54.64 69.66 51.11 54.39 69.51 52.18 3 0 13.31 -999 ? O1 SO4 B 142 >ARG~B 133 59.52 72.40 55.84 58.44 75.29 55.91 58.98 73.85 55.87 2 0 11.89 -999 ? O1 SO4 B 142 >GLU~B 134 55.47 70.35 59.99 57.22 69.80 61.12 56.35 70.08 60.56 2 0 6.89 -999 ? O1 SO4 B 142 >ASN~B 135 53.86 64.55 56.33 52.67 63.22 55.18 53.26 63.88 55.75 2 0 12.97 -999 ? O1 SO4 B 142 >ARG.B 136 52.04 66.69 62.58 52.40 69.21 64.33 52.22 67.95 63.46 2 0 -2.51 -999 ? O1 SO4 B 142s >PRO.B 137 46.08 67.83 59.82 48.09 68.88 59.72 47.09 68.36 59.77 3 0 7.13 -999 ? O2 SO4 B 142 >VAL.B 138 49.68 72.31 61.63 51.86 72.43 61.42 50.77 72.37 61.53 3 0 -3.71 -999 ? O2 SO4 B 142s >ARG.B 139 45.04 76.48 64.80 42.03 76.02 65.38 43.53 76.25 65.09 2 0 -8.42 -999 ? O2 SO4 B 142s >PHE.B 140 49.62 78.30 60.27 50.73 76.49 58.39 50.17 77.39 59.33 3 0 7.61 -999 ? O2 SO4 B 142 >PHE.C -2 20.43 60.22 30.61 22.03 60.22 32.90 21.23 60.22 31.75 3 0 11.56 -999 ? CL CL C 141 >GLN.C -1 24.51 63.44 27.58 24.59 64.78 25.94 24.55 64.11 26.76 2 0 11.21 -999 ? CL CL C 141 >GLY.C 0 26.77 60.29 30.28 26.16 59.75 30.20 26.46 60.02 30.24 1 0 13.03 -999 ? CL CL C 141 >MET?C 1 27.38 57.96 33.17 30.13 57.65 36.33 28.75 57.80 34.75 2 0 14.27 -999 ? NA NA B 141 >PRO.C 2 23.73 55.49 33.88 25.17 56.83 35.02 24.45 56.16 34.45 3 0 15.60 -999 ? CL CL C 141 >ARG^C 3 29.13 53.86 40.02 32.12 54.62 39.57 30.62 54.24 39.80 2 0 17.09 -999 ? NA NA B 141 >TRP^C 4 21.95 54.88 39.14 18.17 54.93 40.33 20.06 54.91 39.74 3 0 17.47 -999 ? CL CL C 141 >LEU^C 5 26.03 54.28 45.91 27.25 53.62 47.57 26.64 53.95 46.74 3 0 22.05 -999 ? CL CL C 141 >ILE^C 6 21.36 50.80 46.39 20.08 50.58 45.68 20.72 50.69 46.03 3 0 23.84 -999 ? CL CL C 141 >GLN^C 7 24.90 52.83 51.40 25.46 54.77 52.10 25.18 53.80 51.75 2 0 24.67 -999 ? CL CL C 141 >HIS^C 8 20.33 47.28 51.37 21.46 45.55 50.94 20.89 46.42 51.15 3 0 30.16 -999 ? CL CL C 141 >SER.C 9 19.51 47.49 56.15 17.19 48.07 56.26 18.35 47.78 56.21 2 0 32.33 -999 ? CL CL C 141 >PRO.C 10 21.29 44.31 58.51 19.93 44.41 56.70 20.61 44.36 57.61 3 0 35.71 -999 ? CL CL C 141 >ASN.C 11 16.52 40.89 57.03 17.97 39.47 57.71 17.24 40.18 57.37 2 0 39.76 -999 ? CL CL C 141 >THR.C 12 15.48 44.29 53.58 15.68 46.31 54.35 15.58 45.30 53.97 2 0 32.64 -999 ? CL CL C 141 >LEU.C 13 16.95 44.39 49.11 16.22 46.35 48.54 16.59 45.37 48.83 3 0 30.23 -999 ? CL CL C 141 >THR~C 14 16.73 39.79 48.83 14.80 38.89 48.40 15.77 39.34 48.62 2 0 36.10 -999 ? CL CL C 141 >PRO~C 15 20.40 37.43 47.80 19.04 38.94 46.88 19.72 38.19 47.34 3 0 35.77 -999 ? CL CL C 141 >GLU~C 16 16.15 35.95 43.83 17.01 35.20 45.72 16.58 35.58 44.78 2 0 38.27 -999 ? CL CL C 141 >GLU~C 17 13.16 41.86 46.17 12.52 41.90 48.22 12.84 41.88 47.20 2 0 33.86 -999 ? CL CL C 141 >LYS~C 18 18.56 43.61 44.21 22.21 42.07 49.18 20.38 42.84 46.69 2 0 32.93 -999 ? CL CL C 141 >SER~C 19 19.07 42.04 40.77 19.59 40.33 39.22 19.33 41.19 39.99 2 0 31.57 -999 ? CL CL C 141 >HIS~C 20 13.00 42.92 39.70 11.25 43.69 38.85 12.13 43.31 39.27 3 0 30.09 -999 ? CL CL C 141 >LEU~C 21 16.24 46.99 42.40 16.00 49.03 43.08 16.12 48.01 42.74 3 0 25.48 -999 ? CL CL C 141 >ALA~C 22 19.41 46.97 39.16 20.69 46.13 39.44 20.05 46.55 39.30 2 0 25.85 -999 ? CL CL C 141 >GLN~C 23 18.97 43.33 35.76 18.91 41.23 36.19 18.94 42.28 35.98 2 0 30.42 -999 ? CL CL C 141 >GLN~C 24 12.97 46.85 37.24 11.39 47.06 38.60 12.18 46.95 37.92 2 0 26.76 -999 ? CL CL C 141 >ILE~C 25 18.46 50.97 37.77 19.03 51.47 38.90 18.74 51.22 38.33 3 0 20.82 -999 ? CL CL C 141 >THR~C 26 19.38 49.56 33.66 20.96 48.11 33.48 20.17 48.84 33.57 2 0 23.39 -999 ? CL CL C 141 >GLN~C 27 13.83 48.34 30.87 11.99 47.49 31.65 12.91 47.92 31.26 2 0 25.95 -999 ? CL CL C 141 >ALA~C 28 15.33 52.87 32.23 15.18 53.48 33.64 15.26 53.17 32.93 2 0 19.09 -999 ? CL CL C 141 >TYR~C 29 19.99 54.93 32.85 19.99 56.46 35.21 19.99 55.70 34.03 3 0 15.86 -999 ? CL CL C 141 >VAL~C 30 18.73 51.67 27.97 19.14 49.53 27.55 18.93 50.60 27.76 3 0 22.05 -999 ? CL CL C 141 >GLY~C 31 15.37 53.24 27.07 16.07 53.61 27.19 15.72 53.43 27.13 1 0 20.58 -999 ? CL CL C 141 >PHE~C 32 16.89 57.57 29.42 15.36 57.92 31.77 16.12 57.74 30.59 3 0 15.23 -999 ? CL CL C 141 >GLY.C 33 19.52 55.27 24.44 19.76 55.20 25.20 19.64 55.23 24.82 1 0 19.12 -999 ? CL CL C 141 >LEU.C 34 22.68 54.77 28.10 23.51 56.43 29.12 23.10 55.60 28.61 3 0 16.97 -999 ? CL CL C 141 >PRO~C 35 26.40 52.96 25.15 24.52 52.18 26.06 25.46 52.57 25.60 3 0 21.22 -999 ? CL CL C 141 >ALA~C 36 23.68 49.17 28.92 23.04 47.79 28.75 23.36 48.48 28.83 2 0 24.39 -999 ? CL CL C 141 >PHE~C 37 29.10 48.88 28.46 30.45 50.50 26.61 29.78 49.69 27.53 3 0 22.33 -999 ? NA NA B 141 >TYR~C 38 27.48 54.09 29.29 28.64 55.07 26.93 28.06 54.58 28.11 3 0 18.56 -999 ? NA NA B 141 >VAL.C 39 24.83 51.61 33.98 22.61 51.61 33.72 23.72 51.61 33.85 3 0 20.00 -999 ? CL CL C 141 >GLN^C 40 28.85 50.70 36.38 30.85 50.29 36.93 29.85 50.50 36.66 2 0 20.81 -999 ? NA NA B 141 >VAL^C 41 24.39 49.73 40.37 22.16 49.61 40.23 23.27 49.67 40.30 3 0 22.66 -999 ? CL CL C 141 >HIS^C 42 28.44 49.08 42.46 29.52 48.71 40.69 28.98 48.89 41.58 3 0 23.83 -999 ? NA NA B 141 >PHE^C 43 22.41 46.61 45.90 20.26 46.82 44.11 21.34 46.71 45.00 3 0 26.94 -999 ? CL CL C 141 >ILE^C 44 26.96 49.12 50.64 28.29 49.68 50.85 27.63 49.40 50.74 3 0 28.15 -999 ? CL CL C 141 >GLU^C 45 23.08 44.41 54.48 22.56 42.39 54.56 22.82 43.40 54.52 2 0 35.42 -999 ? CL CL C 141 >GLN.C 46 24.50 50.61 55.39 26.36 51.63 55.71 25.43 51.12 55.55 2 0 29.53 -999 ? CL CL C 141 >PRO.C 47 27.32 45.52 58.73 25.22 46.31 58.82 26.27 45.92 58.77 3 0 35.65 -999 ? CL CL C 141 >ALA.C 48 22.83 46.68 62.36 21.97 45.69 63.15 22.40 46.19 62.76 2 0 38.25 -999 ? O3 SO4 B 142 >GLY.C 49 24.72 49.22 64.47 24.57 49.42 63.67 24.64 49.32 64.07 1 0 33.76 -999 ? O3 SO4 B 142 >THR.C 50 26.08 51.09 61.44 26.89 49.46 60.25 26.48 50.27 60.84 2 0 32.57 -999 ? O3 SO4 B 142 >SER^C 51 23.09 53.12 60.17 23.02 51.93 58.06 23.06 52.52 59.12 2 0 30.74 -999 ? CL CL C 141 >PHE^C 52 22.82 55.67 63.79 24.29 53.81 65.36 23.55 54.74 64.58 3 0 31.46 -999 ? O3 SO4 B 142 >ILE^C 53 17.10 57.05 59.76 16.53 56.81 58.41 16.82 56.93 59.09 3 0 29.05 -999 ? CL CL C 141 >GLY.C 54 16.97 60.51 63.04 17.56 59.92 63.12 17.27 60.21 63.08 1 0 31.02 -999 ? CL CL C 141 >GLY.C 55 19.62 59.29 65.47 19.10 58.77 65.13 19.36 59.03 65.30 1 0 32.75 -999 ? O2 SO4 B 142 >GLU^C 56 16.45 56.67 67.45 17.30 56.02 69.31 16.87 56.34 68.38 2 0 36.40 -999 ? O3 SO4 B 142 >GLN^C 57 20.71 51.33 65.41 21.45 49.53 66.24 21.08 50.43 65.82 2 0 36.04 -999 ? O3 SO4 B 142 >HIS.C 58 14.87 52.77 59.48 12.98 52.79 58.57 13.92 52.78 59.02 3 0 31.84 -999 ? CL CL C 141 >PRO.C 59 13.73 48.22 61.61 15.69 48.80 60.62 14.71 48.51 61.11 3 0 35.89 -999 ? CL CL C 141 >ASN.C 60 12.52 48.29 57.33 11.48 47.30 55.75 12.00 47.80 56.54 2 0 33.78 -999 ? CL CL C 141 >PHE^C 61 17.71 52.26 55.85 20.45 51.67 56.06 19.08 51.97 55.96 3 0 29.18 -999 ? CL CL C 141 >VAL^C 62 17.06 51.99 51.46 16.61 50.60 49.78 16.84 51.29 50.62 3 0 26.32 -999 ? CL CL C 141 >ALA^C 63 19.31 55.06 50.81 20.28 55.51 51.92 19.79 55.29 51.37 2 0 23.75 -999 ? CL CL C 141 >LEU^C 64 18.95 55.45 46.12 17.17 54.11 46.12 18.06 54.78 46.12 3 0 20.70 -999 ? CL CL C 141 >THR^C 65 22.76 58.04 45.80 24.41 58.80 47.03 23.58 58.42 46.42 2 0 18.14 -999 ? CL CL C 141 >ILE^C 66 21.13 58.86 41.37 19.94 58.47 40.75 20.53 58.66 41.06 3 0 14.48 -999 ? CL CL C 141 >TYR^C 67 27.40 59.42 41.92 28.11 59.17 44.63 27.76 59.29 43.27 3 0 16.33 -999 ? CL CL C 141 >HIS^C 68 22.47 61.42 36.44 20.71 60.28 36.31 21.59 60.85 36.38 3 0 10.81 -999 ? CL CL C 141 >LEU^C 69 27.76 63.58 33.38 29.39 62.02 33.43 28.58 62.80 33.41 3 0 10.94 -999 ? NA NA B 141 >ALA.C 70 26.54 67.80 34.62 27.67 68.83 34.81 27.10 68.31 34.72 2 0 6.73 -999 ? CL CL C 141 >ARG.C 71 25.77 72.59 31.37 26.10 75.02 33.21 25.93 73.80 32.29 2 0 5.92 -999 ? CL CL C 141 >THR.C 72 22.54 65.89 31.25 23.74 64.43 32.33 23.14 65.16 31.79 2 0 7.67 -999 ? CL CL C 141 >MET?C 73 18.91 66.74 32.22 17.65 63.14 34.23 18.28 64.94 33.22 2 0 9.19 -999 ? CL CL C 141 >THR.C 74 18.74 70.53 31.86 19.83 70.98 30.04 19.29 70.76 30.95 2 0 4.68 -999 ? CL CL C 141 >SER~C 75 14.99 71.07 31.38 13.84 69.52 29.88 14.42 70.29 30.63 2 0 9.10 -999 ? CL CL C 141 >ASP~C 76 11.29 72.01 34.35 12.18 73.50 35.55 11.74 72.76 34.95 2 0 9.60 -999 ? CL CL C 141 >GLU~C 77 8.77 69.73 30.29 7.74 69.93 28.45 8.25 69.83 29.37 2 0 15.07 -999 ? CL CL C 141 >GLN~C 78 14.98 66.60 29.43 16.94 67.32 29.01 15.96 66.96 29.22 2 0 8.18 -999 ? CL CL C 141 >ARG~C 79 16.12 69.37 35.93 18.77 69.01 37.52 17.45 69.19 36.73 2 0 4.83 -999 ? CL CL C 141 >GLN~C 80 9.28 67.77 36.72 8.81 67.17 38.74 9.05 67.47 37.73 2 0 14.09 -999 ? CL CL C 141 >GLY~C 81 10.17 62.74 33.46 10.71 62.84 34.11 10.44 62.79 33.78 1 0 14.33 -999 ? CL CL C 141 >PHE~C 82 15.63 60.89 35.96 17.43 59.21 37.31 16.53 60.05 36.63 3 0 12.66 -999 ? CL CL C 141 >LEU~C 83 11.35 62.45 39.30 12.72 63.74 40.38 12.03 63.09 39.84 3 0 13.77 -999 ? CL CL C 141 >LYS~C 84 8.41 59.73 37.15 3.48 60.28 33.21 5.95 60.01 35.18 2 0 21.25 -999 ? CL CL C 141 >ARG~C 85 10.93 55.18 32.85 11.38 52.21 33.43 11.15 53.69 33.14 2 0 21.78 -999 ? CL CL C 141 >ILE~C 86 13.73 56.46 39.02 14.82 57.42 39.17 14.28 56.94 39.09 3 0 16.90 -999 ? CL CL C 141 >ASP~C 87 8.49 57.49 41.12 9.42 59.08 42.17 8.96 58.28 41.64 2 0 18.98 -999 ? CL CL C 141 >ALA~C 88 7.53 53.86 38.60 7.46 54.00 37.06 7.49 53.93 37.83 2 0 22.58 -999 ? CL CL C 141 >PHE~C 89 12.17 51.24 38.67 14.47 52.78 38.28 13.32 52.01 38.48 3 0 21.51 -999 ? CL CL C 141 >LEU~C 90 11.82 53.46 43.50 13.94 53.80 43.19 12.88 53.63 43.34 3 0 21.75 -999 ? CL CL C 141 >THR~C 91 7.72 52.90 44.75 6.50 54.71 44.96 7.11 53.81 44.85 2 0 24.86 -999 ? CL CL C 141 >PRO~C 92 5.85 50.38 41.66 6.42 50.18 43.83 6.14 50.28 42.75 3 0 27.48 -999 ? CL CL C 141 >MET?C 93 9.08 47.63 45.19 13.13 46.41 44.72 11.11 47.02 44.95 2 0 28.37 -999 ? CL CL C 141 >PHE~C 94 11.69 50.72 47.95 14.24 50.63 46.72 12.96 50.68 47.33 3 0 25.94 -999 ? CL CL C 141 >GLU~C 95 3.79 51.80 49.54 4.40 52.56 51.45 4.09 52.18 50.49 2 0 30.68 -999 ? CL CL C 141 >PRO~C 96 4.50 46.85 47.55 4.84 47.55 49.65 4.67 47.20 48.60 3 0 32.78 -999 ? CL CL C 141 >LYS~C 97 7.54 46.19 52.16 11.15 42.72 50.71 9.35 44.46 51.44 2 0 34.65 -999 ? CL CL C 141 >GLY~C 98 7.03 49.25 54.40 7.66 49.11 53.91 7.34 49.18 54.15 1 0 33.23 -999 ? CL CL C 141 >ILE.C 99 11.31 49.84 52.17 12.46 49.21 51.50 11.88 49.53 51.83 3 0 29.64 -999 ? CL CL C 141 >ASP^C 100 11.81 54.71 55.34 10.10 54.83 56.60 10.95 54.77 55.97 2 0 30.01 -999 ? CL CL C 141 >TRP^C 101 12.57 55.39 47.62 8.85 54.68 48.78 10.71 55.03 48.20 3 0 24.03 -999 ? CL CL C 141 >GLU^C 102 16.40 60.57 50.73 17.60 61.55 52.19 17.00 61.06 51.46 2 0 20.76 -999 ? CL CL C 141 >TYR^C 103 15.51 59.05 44.71 13.22 59.93 43.33 14.36 59.49 44.02 3 0 16.95 -999 ? CL CL C 141 >PHE^C 104 20.85 62.86 47.05 23.33 62.13 48.16 22.09 62.49 47.61 3 0 16.00 -999 ? CL CL C 141 >VAL^C 105 21.04 62.89 42.18 20.18 62.63 40.14 20.61 62.76 41.16 3 0 11.08 -999 ? CL CL C 141 >THR^C 106 24.45 64.51 42.24 26.23 64.01 43.42 25.34 64.26 42.83 2 0 12.64 -999 ? CL CL C 141 >GLU^C 107 23.91 66.34 38.05 22.55 67.86 37.46 23.23 67.10 37.76 2 0 4.86 -999 ? CL CL C 141 >ALA^C 108 29.82 65.56 38.00 30.42 64.21 38.26 30.12 64.89 38.13 2 0 9.76 -999 ? NA NA B 141 >PRO~C 109 33.44 67.91 36.95 31.67 66.96 35.88 32.56 67.44 36.42 3 0 5.67 -999 ? NA NA B 141 >ARG~C 110 29.00 67.66 29.72 26.33 66.15 29.29 27.66 66.91 29.51 2 0 8.81 -999 ? CL CL C 141 >ASP~C 111 35.74 66.96 30.37 35.85 68.33 32.05 35.79 67.64 31.21 2 0 -2.51 -999 ? NA NA B 141s >LEU~C 112 36.78 64.29 35.08 38.19 65.92 35.43 37.49 65.10 35.26 3 0 5.14 -999 ? NA NA B 141 >TRP~C 113 32.57 57.91 33.14 30.03 58.12 30.12 31.30 58.01 31.63 3 0 13.33 -999 ? NA NA B 141 >LYS^C 114 36.44 57.30 31.23 41.98 59.38 28.96 39.21 58.34 30.09 2 0 12.67 -999 ? NA NA B 141 >ILE^C 115 34.25 53.18 30.26 32.83 52.70 30.40 33.54 52.94 30.33 3 0 17.65 -999 ? NA NA B 141 >ASN.C 116 38.22 50.07 29.29 37.20 48.41 30.21 37.71 49.24 29.75 2 0 21.83 -999 ? NA NA B 141 >GLY.C 117 40.76 54.34 29.85 40.08 54.22 29.44 40.42 54.28 29.64 1 0 16.55 -999 ? NA NA B 141 >LEU.C 118 38.07 54.72 25.94 39.31 53.52 24.54 38.69 54.12 25.24 3 0 18.04 -999 ? NA NA B 141 >ALA.C 119 36.44 58.85 26.96 36.87 60.30 26.68 36.66 59.57 26.82 2 0 11.93 -999 ? NA NA B 141 >PRO.C 120 32.63 57.13 28.14 33.55 57.88 26.23 33.09 57.50 27.18 3 0 14.54 -999 ? NA NA B 141 >PRO.C 121 31.10 56.65 21.99 31.87 58.49 23.05 31.48 57.57 22.52 3 0 17.52 -999 ? NA NA B 141 >ALA.C 122 29.15 61.73 21.93 29.31 62.87 20.89 29.23 62.30 21.41 2 0 16.46 -999 ? NA NA B 141 >ALA.C 123 25.44 60.98 22.33 24.48 61.71 23.29 24.96 61.35 22.81 2 0 15.08 -999 ? CL CL C 141 >GLY.C 124 23.88 60.20 18.97 24.65 60.04 19.09 24.26 60.12 19.03 1 0 19.25 -999 ? CL CL C 141 >SER~C 125 27.23 59.71 17.22 28.97 59.16 18.81 28.10 59.43 18.01 2 0 20.00 -999 ? NA NA B 141 >GLU~C 126 27.99 57.53 12.39 26.15 56.42 12.34 27.07 56.98 12.36 2 0 27.10 -999 ? CL CL C 141 >GLU~C 127 32.98 57.43 16.77 31.98 58.64 15.24 32.48 58.03 16.00 2 0 22.19 -999 ? NA NA B 141 >GLU~C 128 26.54 56.03 21.85 25.09 57.43 22.43 25.81 56.73 22.14 2 0 18.79 -999 ? CL CL C 141 >LYS~C 129 26.33 53.16 17.85 23.22 56.36 13.21 24.78 54.76 15.53 2 0 26.07 -999 ? CL CL C 141 >VAL~C 130 29.48 51.00 17.63 31.26 51.00 16.35 30.37 51.00 16.99 3 0 26.08 -999 ? NA NA B 141 >TRP~C 131 32.34 52.86 21.37 33.52 53.97 24.98 32.93 53.42 23.17 3 0 19.99 -999 ? NA NA B 141 >VAL~C 132 26.13 50.03 21.75 24.18 51.11 21.68 25.15 50.57 21.72 3 0 24.72 -999 ? CL CL C 141 >ARG~C 133 27.34 46.26 15.66 30.11 47.29 14.99 28.72 46.78 15.32 2 0 30.14 -999 ? NA NA B 141 >GLU~C 134 31.42 46.34 18.90 32.45 44.57 18.19 31.94 45.46 18.55 2 0 30.06 -999 ? NA NA B 141 >ASN~C 135 27.38 45.46 24.82 26.44 45.78 26.74 26.91 45.62 25.78 2 0 27.22 -999 ? NA NA B 141 >ARG.C 136 34.01 44.78 23.13 35.65 45.87 20.75 34.83 45.32 21.94 2 0 27.37 -999 ? NA NA B 141 >PRO.C 137 34.86 50.03 27.38 34.03 49.86 25.27 34.44 49.94 26.32 3 0 21.46 -999 ? NA NA B 141 >VAL.C 138 35.73 50.49 21.47 34.67 49.52 19.83 35.20 50.00 20.65 3 0 23.89 -999 ? NA NA B 141 >ARG.C 139 42.15 53.34 21.27 44.79 54.01 19.81 43.47 53.68 20.54 2 0 22.59 -999 ? NA NA B 141 >PHE.C 140 36.54 54.54 17.29 33.99 53.73 18.09 35.27 54.13 17.69 3 0 22.56 -999 ? NA NA B 141