REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS/UNKNOWN FUNCTION 21-SEP-06 2IFX COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CUPRIAVIDUS NECATOR; SOURCE 3 ORGANISM_TAXID: 106590; SOURCE 4 GENE: YP_295714.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 14 8 HET MSE A 29 8 HET MSE A 79 8 HET MSE B 1 8 HET MSE B 14 8 HET MSE B 29 8 HET MSE B 79 8 HET CL A 114 1 HET GOL B 114 12 HET GOL A 115 6 SITE 1 AC1 2 SER A 81 ASP A 82 SITE 1 AC2 7 PRO A 105 VAL A 106 ALA A 107 TYR B 27 SITE 1 AC3 7 TYR A 27 GLU A 40 VAL A 41 HOH A 151 >GLY.A 0 20.76 18.47 75.10 20.41 17.78 75.41 20.58 18.12 75.25 1 0 9.99 -999 ? C1 AGOL B 114 >MET?A 1 19.09 15.19 74.12 18.74 12.16 76.20 18.92 13.68 75.16 2 0 12.63 -999 ? O2 AGOL B 114 >ILE^A 2 19.17 13.81 69.49 19.98 13.82 68.38 19.58 13.82 68.94 3 0 13.64 -999 ? O2 AGOL B 114 >ARG^A 3 13.50 14.36 73.75 10.91 14.83 75.22 12.21 14.59 74.49 2 0 7.23 -999 ? O2 AGOL B 114 >LEU^A 4 13.63 10.81 66.40 15.28 11.44 65.10 14.46 11.13 65.75 3 0 15.07 -999 ? O2 AGOL B 114 >LEU^A 5 8.14 12.29 67.68 5.99 12.37 68.23 7.06 12.33 67.95 3 0 12.71 -999 ? O1 GOL A 115 >TYR^A 6 9.35 7.19 64.40 12.10 6.95 63.91 10.72 7.07 64.15 3 0 13.03 -999 ? O1 GOL A 115 >LEU^A 7 2.85 9.63 63.12 2.25 11.51 64.04 2.55 10.57 63.58 3 0 15.37 -999 ? O1 GOL A 115 >LEU^A 8 3.33 3.85 64.40 5.37 3.55 65.11 4.35 3.70 64.76 3 0 11.35 -999 ? O1 GOL A 115 >VAL.A 9 0.10 3.27 61.17 -0.92 4.36 59.59 -0.41 3.82 60.38 3 0 16.72 -999 ? O2 GOL A 115 >LYS.A 10 -0.73 -0.44 61.58 -5.71 -3.55 62.52 -3.22 -2.00 62.05 2 0 17.78 -999 ? O2 GOL A 115 >PRO.A 11 2.39 -2.88 59.84 0.34 -2.20 59.26 1.36 -2.54 59.55 3 0 17.54 -999 ? O2 GOL A 115 >ALA.A 12 -2.35 -3.98 56.43 -2.51 -3.73 54.94 -2.43 -3.86 55.68 2 0 23.07 -999 ? O2 GOL A 115 >GLY.A 13 -3.15 -7.64 57.16 -3.10 -7.17 57.77 -3.12 -7.41 57.47 1 0 22.56 -999 ? O2 GOL A 115 >MET?A 14 -2.67 -7.71 60.95 0.74 -5.64 62.76 -0.97 -6.68 61.86 2 0 15.82 -999 ? O2 GOL A 115 >SER~A 15 -5.12 -7.38 63.82 -4.66 -9.00 65.56 -4.89 -8.19 64.69 2 0 16.97 -999 ? O3 GOL A 115 >ASP~A 16 -6.36 -4.07 67.12 -7.21 -2.58 65.89 -6.78 -3.32 66.50 2 0 16.03 -999 ? O2 GOL A 115 >GLU~A 17 -5.33 -8.56 70.68 -3.96 -7.90 72.21 -4.65 -8.23 71.44 2 0 11.95 -999 ? O3 GOL A 115 >THR~A 18 -0.94 -8.43 66.77 -0.62 -9.76 65.12 -0.78 -9.10 65.95 2 0 16.16 -999 ? O3 GOL A 115 >PHE~A 19 -0.32 -2.33 65.65 0.86 0.17 65.52 0.27 -1.08 65.58 3 0 11.77 -999 ? O2 GOL A 115 >ARG~A 20 -2.41 -4.45 73.07 -3.57 -2.63 75.31 -2.99 -3.54 74.19 2 0 7.91 -999 ? O3 GOL A 115 >ALA~A 21 2.19 -7.22 70.54 1.78 -8.67 70.28 1.98 -7.95 70.41 2 0 11.17 -999 ? O3 GOL A 115 >GLU~A 22 3.69 -7.10 65.54 5.12 -8.60 65.19 4.40 -7.85 65.37 2 0 14.62 -999 ? C1 GOL A 115 >CYH~A 23 4.86 -2.67 69.49 3.11 -0.86 68.28 3.99 -1.77 68.88 2 0 8.53 -999 ? O2 GOL A 115 >LEU~A 24 4.71 -5.33 73.59 4.90 -5.68 75.75 4.81 -5.51 74.67 3 0 5.94 -999 ? O3 GOL A 115 >ARG~A 25 9.84 -9.08 71.15 12.58 -9.77 72.33 11.21 -9.43 71.74 2 0 12.92 -999 ? C1 GOL A 115 >HIS~A 26 9.87 -1.78 67.67 11.19 -0.83 66.35 10.53 -1.31 67.01 3 0 10.00 -999 ? O1 GOL A 115 >TYR~A 27 9.34 -1.01 75.16 10.26 -0.19 77.66 9.80 -0.60 76.41 3 0 -3.63 -999 ? C1 GOL A 115s >GLU~A 28 9.84 -6.23 75.42 9.01 -8.17 75.63 9.42 -7.20 75.52 2 0 9.11 -999 ? C3 GOL A 115 >MET?A 29 14.19 -5.02 71.55 12.56 -6.71 67.97 13.38 -5.86 69.76 2 0 12.73 -999 ? C1 GOL A 115 >SER~A 30 15.10 -1.32 71.94 13.61 -0.13 73.45 14.36 -0.73 72.70 2 0 7.32 -999 ? O1 GOL A 115 >HIS~A 31 15.30 -2.41 76.92 13.57 -1.61 77.79 14.43 -2.01 77.35 3 0 8.53 -999 ? C1 GOL A 115 >ASP.A 32 19.63 -5.14 72.66 19.01 -6.45 74.22 19.32 -5.80 73.44 2 0 10.78 -999 ? CL CL A 114 >VAL.A 33 20.21 -1.00 70.46 18.83 -0.42 68.92 19.52 -0.71 69.69 3 0 7.54 -999 ? CL CL A 114 >PRO.A 34 24.44 -1.13 69.73 23.01 0.36 70.56 23.73 -0.38 70.14 3 0 5.09 -999 ? CL CL A 114 >GLY.A 35 23.46 4.62 70.85 22.87 4.18 71.21 23.17 4.40 71.03 1 0 9.31 -999 ? CL CL A 114 >LEU.A 36 18.78 3.65 71.34 16.69 4.00 70.84 17.74 3.83 71.09 3 0 11.72 -999 ? CL CL A 114 >HIS.A 37 19.30 8.07 76.97 19.38 8.41 79.04 19.34 8.24 78.00 3 0 13.87 -999 ? O1 GOL A 115 >LYS^A 38 15.57 5.57 75.60 11.35 8.72 79.21 13.46 7.14 77.40 2 0 8.53 -999 ? O1 GOL A 115 >TYR^A 39 11.79 2.97 71.53 9.83 2.65 69.55 10.81 2.81 70.54 3 0 6.40 -999 ? O1 GOL A 115 >GLU^A 40 7.17 5.83 75.53 6.75 7.34 76.93 6.96 6.58 76.23 2 0 -5.26 -999 ? O1 GOL A 115s >VAL^A 41 5.93 3.41 72.11 5.68 1.56 70.98 5.81 2.48 71.55 3 0 -4.33 -999 ? O1 GOL A 115s >ARG^A 42 2.91 6.62 75.93 0.97 5.83 78.22 1.94 6.23 77.08 2 0 5.53 -999 ? O2 GOL A 115 >LEU^A 43 -1.97 2.24 71.67 -1.75 0.15 71.21 -1.86 1.19 71.44 3 0 7.78 -999 ? O2 GOL A 115 >VAL^A 44 -3.35 6.08 70.27 -3.42 7.59 68.78 -3.38 6.83 69.52 3 0 11.37 -999 ? O2 GOL A 115 >ALA^A 45 -6.43 5.27 72.35 -6.42 5.31 73.89 -6.43 5.29 73.12 2 0 11.44 -999 ? O2 GOL A 115 >GLU^A 46 -10.58 9.40 72.08 -11.31 10.55 73.74 -10.94 9.97 72.91 2 0 17.99 -999 ? O2 GOL A 115 >GLN.A 47 -6.91 9.36 67.07 -6.32 8.53 65.16 -6.62 8.95 66.12 2 0 16.75 -999 ? O2 GOL A 115 >PRO.A 48 -9.49 13.67 71.72 -10.26 13.13 69.65 -9.88 13.40 70.69 3 0 19.10 -999 ? O2 GOL A 115 >HIS.A 52 -10.73 25.66 73.06 -8.90 25.80 74.09 -9.81 25.73 73.58 3 0 19.33 -999 ? O3 AGOL B 114 >VAL.A 53 -8.81 25.73 68.53 -6.76 26.28 69.10 -7.78 26.01 68.81 3 0 19.12 -999 ? O3 AGOL B 114 >PRO.A 54 -9.09 27.16 64.35 -9.22 25.19 65.45 -9.15 26.18 64.90 3 0 22.32 -999 ? O3 AGOL B 114 >PHE.A 55 -9.78 18.72 64.13 -9.17 16.04 64.64 -9.48 17.38 64.38 3 0 23.01 -999 ? O3 AGOL B 114 >PHE.A 56 -3.27 19.66 62.15 -1.03 19.03 60.63 -2.15 19.35 61.39 3 0 19.44 -999 ? O2 AGOL B 114 >ASP.A 57 -7.42 17.52 58.35 -7.76 15.77 57.13 -7.59 16.65 57.74 2 0 26.60 -999 ? O2 GOL A 115 >ILE.A 58 -2.65 14.59 60.24 -1.98 14.86 61.48 -2.32 14.73 60.86 3 0 21.07 -999 ? O2 AGOL B 114 >GLY.A 59 -4.39 10.83 58.60 -4.24 11.16 59.31 -4.31 11.00 58.96 1 0 21.68 -999 ? O2 GOL A 115 >HIS.A 60 -6.29 5.83 61.74 -6.55 4.46 63.31 -6.42 5.14 62.53 3 0 17.72 -999 ? O2 GOL A 115 >VAL.A 61 -2.51 7.19 63.49 -1.05 8.73 64.01 -1.78 7.96 63.75 3 0 15.24 -999 ? O2 GOL A 115 >ASP.A 62 -2.26 2.59 64.84 -3.73 2.30 63.39 -2.99 2.45 64.11 2 0 15.17 -999 ? O2 GOL A 115 >ALA^A 63 0.68 4.48 67.73 1.38 3.15 67.92 1.03 3.82 67.83 2 0 8.96 -999 ? O2 GOL A 115 >ILE^A 64 3.05 8.23 69.12 2.73 9.66 68.96 2.89 8.95 69.04 3 0 10.31 -999 ? O1 GOL A 115 >GLY^A 65 7.16 5.92 68.88 6.95 6.74 68.72 7.05 6.33 68.80 1 0 7.74 -999 ? O1 GOL A 115 >GLU^A 66 10.15 10.32 71.63 9.22 11.91 72.68 9.69 11.11 72.15 2 0 10.35 -999 ? O1 GOL A 115 >CYH^A 67 13.60 7.87 70.43 13.69 6.07 68.33 13.64 6.97 69.38 2 0 10.62 -999 ? O1 GOL A 115 >TRP^A 68 14.70 11.50 75.48 11.30 9.58 75.10 13.00 10.54 75.29 3 0 10.22 -999 ? O1 GOL A 115 >PHE^A 69 19.40 9.34 69.57 17.76 7.83 67.92 18.58 8.59 68.74 3 0 14.10 -999 ? CL CL A 114 >LYS.A 70 22.34 11.58 74.38 24.39 10.91 80.02 23.36 11.25 77.20 2 0 17.56 -999 ? C1 AGOL B 114 >ASP~A 71 25.70 13.65 72.38 26.87 11.94 72.89 26.29 12.80 72.64 2 0 16.51 -999 ? CL CL A 114 >ASP~A 72 26.30 14.43 67.36 25.07 16.12 67.01 25.69 15.28 67.19 2 0 17.54 -999 ? O2 AGOL B 114 >ALA~A 73 28.18 10.66 68.87 29.20 10.77 70.00 28.69 10.72 69.44 2 0 14.84 -999 ? CL CL A 114 >ALA~A 74 25.49 8.30 70.20 24.56 8.58 71.38 25.02 8.44 70.79 2 0 12.87 -999 ? CL CL A 114 >TYR~A 75 21.81 10.09 65.59 20.00 9.75 63.52 20.91 9.92 64.55 3 0 14.24 -999 ? CL CL A 114 >ALA~A 76 26.32 8.07 64.90 27.66 8.78 64.86 26.99 8.43 64.88 2 0 12.30 -999 ? CL CL A 114 >THR~A 77 26.87 4.77 66.75 27.82 4.19 68.58 27.34 4.48 67.66 2 0 7.97 -999 ? CL CL A 114 >TYR~A 78 20.68 4.89 66.65 17.95 4.78 66.23 19.31 4.84 66.44 3 0 10.44 -999 ? CL CL A 114 >MET?A 79 23.19 4.71 62.69 20.45 6.20 61.78 21.82 5.46 62.24 2 0 11.91 -999 ? CL CL A 114 >ALA~A 80 26.29 2.47 62.14 27.72 2.90 62.50 27.00 2.69 62.32 2 0 7.61 -999 ? CL CL A 114 >SER~A 81 24.92 -0.43 64.22 23.66 -1.27 66.14 24.29 -0.85 65.18 2 0 -3.02 -999 ? CL CL A 114s >ASP~A 82 24.56 -4.97 62.32 26.00 -4.59 60.80 25.28 -4.78 61.56 2 0 -5.90 -999 ? CL CL A 114s >ILE~A 83 22.03 -4.29 67.22 22.29 -4.92 68.49 22.16 -4.61 67.85 3 0 4.16 -999 ? CL CL A 114 >ARG~A 84 19.14 1.97 63.54 20.03 2.37 60.64 19.58 2.17 62.09 2 0 10.06 -999 ? CL CL A 114 >LYS~A 85 19.43 -1.95 61.52 24.42 -0.23 58.09 21.93 -1.09 59.81 2 0 9.11 -999 ? CL CL A 114 >ALA~A 86 17.66 -5.25 62.44 18.28 -6.42 63.22 17.97 -5.83 62.83 2 0 8.88 -999 ? CL CL A 114 >TRP~A 87 14.09 -2.53 67.71 14.42 1.36 68.01 14.25 -0.58 67.86 3 0 11.00 -999 ? O1 GOL A 115 >PHE~A 88 15.56 1.39 61.68 15.86 4.02 62.58 15.71 2.71 62.13 3 0 12.60 -999 ? CL CL A 114 >GLU~A 89 13.52 -6.00 58.57 12.62 -5.23 56.79 13.07 -5.61 57.68 2 0 16.58 -999 ? CL CL A 114 >HIS~A 90 10.26 -5.82 64.75 8.54 -6.13 65.90 9.40 -5.98 65.33 3 0 13.16 -999 ? C1 GOL A 115 >GLY~A 91 9.66 -1.47 63.03 9.76 -1.88 62.33 9.71 -1.68 62.68 1 0 13.45 -999 ? O1 GOL A 115 >LYS~A 92 9.32 -0.83 59.34 13.60 2.28 58.11 11.46 0.72 58.72 2 0 15.91 -999 ? CL CL A 114 >THR~A 93 7.62 -4.06 58.49 8.48 -5.78 57.55 8.05 -4.92 58.02 2 0 19.76 -999 ? CL CL A 114 >PHE~A 94 6.57 -7.10 61.81 7.33 -9.34 60.30 6.95 -8.22 61.05 3 0 17.67 -999 ? C1 GOL A 115 >ILE~A 95 5.31 -1.20 64.70 6.33 -1.25 65.76 5.82 -1.23 65.23 3 0 11.08 -999 ? O1 GOL A 115 >GLY.A 96 4.70 0.89 60.28 5.25 0.94 60.81 4.97 0.91 60.54 1 0 15.65 -999 ? O1 GOL A 115 >GLN.A 97 10.06 3.47 61.87 11.73 2.73 62.95 10.89 3.10 62.41 2 0 13.57 -999 ? O1 GOL A 115 >LEU.A 98 7.23 6.17 57.65 5.98 5.08 56.14 6.61 5.63 56.90 3 0 19.10 -999 ? O1 GOL A 115 >LYS.A 99 10.32 8.81 58.96 14.77 8.28 57.43 12.55 8.55 58.20 2 0 18.44 -999 ? CL CL A 114 >PRO.A 100 12.66 10.27 62.31 10.54 10.39 61.62 11.60 10.33 61.97 3 0 16.56 -999 ? O1 GOL A 115 >PHE^A 101 7.22 14.91 63.43 4.75 15.06 62.17 5.98 14.99 62.80 3 0 15.37 -999 ? O2 AGOL B 114 >ARG^A 102 16.77 16.26 64.57 17.43 19.14 63.66 17.10 17.70 64.12 2 0 13.83 -999 ? O2 AGOL B 114 >THR^A 103 12.04 17.93 67.84 10.77 16.56 68.93 11.41 17.24 68.38 2 0 8.58 -999 ? O2 AGOL B 114 >ALA^A 104 13.87 20.71 69.74 14.50 21.78 68.82 14.18 21.25 69.28 2 0 7.60 -999 ? O2 AGOL B 114 >PRO^A 105 15.72 22.31 73.35 13.62 22.01 72.58 14.67 22.16 72.96 3 0 -4.54 -999 ? O2 AGOL B 114s >VAL.A 106 11.60 25.74 73.20 9.53 25.42 73.82 10.57 25.58 73.51 3 0 -3.69 -999 ? O2 BGOL B 114s >ALA.A 107 14.12 27.32 75.61 14.31 26.93 77.07 14.22 27.13 76.34 2 0 -3.07 -999 ? O1 AGOL B 114s >GLY.A 108 17.31 29.05 74.33 17.01 28.36 74.18 17.16 28.71 74.26 1 0 6.91 -999 ? O1 AGOL B 114 >GLY.B 0 -1.76 4.84 85.68 -1.20 5.45 85.82 -1.48 5.15 85.75 1 0 11.08 -999 ? O3 GOL A 115 >MET?B 1 -0.99 8.30 84.36 1.68 11.07 85.81 0.34 9.68 85.09 2 0 13.54 -999 ? O2 GOL A 115 >ILE^B 2 -4.51 10.60 81.94 -5.93 10.74 81.94 -5.22 10.67 81.94 3 0 14.12 -999 ? O2 GOL A 115 >ARG^B 3 2.10 9.57 79.57 4.68 9.08 78.05 3.39 9.32 78.81 2 0 7.55 -999 ? O2 GOL A 115 >LEU^B 4 -3.63 14.56 76.39 -5.64 14.13 77.16 -4.64 14.35 76.77 3 0 15.38 -999 ? O2 GOL A 115 >LEU^B 5 0.30 13.37 72.30 2.33 13.12 71.55 1.31 13.25 71.93 3 0 12.64 -999 ? O2 GOL A 115 >TYR^B 6 -2.31 18.55 72.58 -4.15 18.18 74.66 -3.23 18.36 73.62 3 0 13.17 -999 ? O3 AGOL B 114 >LEU^B 7 0.09 17.58 65.96 0.89 15.60 65.66 0.49 16.59 65.81 3 0 15.26 -999 ? O2 AGOL B 114 >LEU^B 8 1.01 22.88 68.29 0.47 22.63 70.39 0.74 22.75 69.34 3 0 11.52 -999 ? O3 AGOL B 114 >VAL^B 9 0.35 24.45 64.07 -0.24 23.79 62.06 0.06 24.12 63.06 3 0 16.58 -999 ? O2 BGOL B 114 >LYS.B 10 1.10 28.15 64.50 5.88 30.75 61.34 3.49 29.45 62.92 2 0 17.18 -999 ? O2 BGOL B 114 >PRO.B 11 -1.36 31.39 65.85 -0.94 30.43 63.90 -1.15 30.91 64.87 3 0 18.08 -999 ? O2 BGOL B 114 >ALA.B 12 -1.43 32.34 60.11 -2.70 32.58 59.29 -2.06 32.46 59.70 2 0 23.42 -999 ? O2 BGOL B 114 >GLY.B 13 1.15 35.11 59.81 1.25 34.57 60.37 1.20 34.84 60.09 1 0 22.36 -999 ? O2 BGOL B 114 >MET?B 14 2.88 34.49 63.13 2.43 32.86 67.13 2.66 33.68 65.13 2 0 15.73 -999 ? O2 BGOL B 114 >SER~B 15 6.70 34.48 63.20 7.42 36.00 64.96 7.06 35.24 64.08 2 0 17.11 -999 ? O1 AGOL B 114 >ASP~B 16 9.86 30.83 63.58 9.25 29.72 61.91 9.55 30.28 62.75 2 0 15.56 -999 ? O2 BGOL B 114 >GLU~B 17 11.50 35.87 67.45 13.35 35.01 67.92 12.42 35.44 67.69 2 0 13.61 -999 ? O1 AGOL B 114 >THR~B 18 6.90 34.71 68.43 5.56 36.36 68.22 6.23 35.53 68.32 2 0 16.12 -999 ? O1 AGOL B 114 >PHE~B 19 4.89 28.90 67.24 3.84 26.39 67.76 4.36 27.64 67.50 3 0 11.52 -999 ? O2 BGOL B 114 >ARG~B 20 12.50 29.25 70.09 15.28 27.90 70.29 13.89 28.58 70.19 2 0 7.55 -999 ? O1 AGOL B 114 >ALA~B 21 8.31 32.49 72.77 8.50 34.05 72.50 8.40 33.27 72.63 2 0 11.18 -999 ? O1 AGOL B 114 >GLU~B 22 3.40 33.72 72.05 2.78 34.87 73.76 3.09 34.30 72.90 2 0 14.39 -999 ? O1 BGOL B 114 >CYH~B 23 5.26 28.04 73.57 5.28 26.63 71.09 5.27 27.33 72.33 2 0 8.19 -999 ? O2 BGOL B 114 >LEU~B 24 9.07 29.63 76.10 10.74 29.58 77.49 9.91 29.61 76.80 3 0 5.58 -999 ? O1 BGOL B 114 >ARG~B 25 3.18 34.46 77.89 5.47 36.12 76.56 4.33 35.29 77.23 2 0 13.22 -999 ? O1 BGOL B 114 >HIS~B 26 0.85 27.13 76.55 -1.16 26.55 76.75 -0.15 26.84 76.65 3 0 10.11 -999 ? O3 AGOL B 114 >TYR~B 27 7.36 24.77 79.77 8.81 23.32 81.62 8.08 24.05 80.70 3 0 -3.70 -999 ? O3 AGOL B 114s >GLU~B 28 7.99 29.80 81.55 8.79 31.72 80.96 8.39 30.76 81.25 2 0 8.04 -999 ? O1 BGOL B 114 >MET?B 29 2.19 28.86 82.84 0.16 31.40 80.12 1.17 30.13 81.48 2 0 12.88 -999 ? O3 AGOL B 114 >SER~B 30 1.68 25.09 82.95 3.64 23.84 82.25 2.66 24.47 82.60 2 0 7.11 -999 ? O3 AGOL B 114 >HIS~B 31 5.80 25.06 85.89 7.38 24.42 84.67 6.59 24.74 85.28 3 0 8.39 -999 ? O3 AGOL B 114 >ASP.B 32 0.49 28.13 88.01 2.42 28.83 88.55 1.45 28.48 88.28 2 0 14.27 -999 ? O1 BGOL B 114 >VAL.B 33 -2.51 24.65 86.46 -3.05 24.62 84.35 -2.78 24.64 85.41 3 0 14.14 -999 ? O3 AGOL B 114 >PRO.B 34 -5.64 24.58 89.52 -4.31 23.09 88.47 -4.97 23.83 89.00 3 0 17.91 -999 ? O3 AGOL B 114 >GLY.B 35 -4.80 18.84 88.06 -4.16 19.24 87.86 -4.48 19.04 87.96 1 0 17.40 -999 ? O3 BGOL B 114 >LEU.B 36 -1.76 20.16 84.59 -0.85 20.20 82.65 -1.30 20.18 83.62 3 0 11.87 -999 ? O3 AGOL B 114 >HIS.B 37 2.31 14.88 87.33 4.16 14.09 87.92 3.23 14.48 87.63 3 0 13.44 -999 ? O3 BGOL B 114 >LYS^B 38 3.47 17.87 83.94 8.53 16.31 82.03 6.00 17.09 82.98 2 0 6.81 -999 ? O3 BGOL B 114 >TYR^B 39 2.56 21.42 79.08 2.05 22.43 76.53 2.30 21.93 77.81 3 0 6.45 -999 ? O3 AGOL B 114 >GLU^B 40 8.17 18.37 77.00 9.28 16.58 76.89 8.72 17.48 76.95 2 0 -5.07 -999 ? O3 BGOL B 114s >VAL^B 41 6.22 21.41 74.51 5.68 23.46 74.15 5.95 22.43 74.33 3 0 -4.32 -999 ? O3 AGOL B 114s >ARG^B 42 10.15 17.42 72.76 8.76 14.87 71.71 9.45 16.14 72.24 2 0 8.41 -999 ? O2 AGOL B 114 >LEU^B 43 10.34 23.67 68.18 10.06 25.74 68.52 10.20 24.71 68.35 3 0 7.63 -999 ? O2 BGOL B 114 >VAL^B 44 9.49 20.45 65.32 8.04 19.24 64.25 8.77 19.84 64.78 3 0 11.17 -999 ? O2 AGOL B 114 >ALA^B 45 12.95 21.14 63.86 14.23 20.76 64.58 13.59 20.95 64.22 2 0 11.50 -999 ? O2 AGOL B 114 >GLU^B 46 14.18 17.59 59.29 15.88 16.34 59.02 15.03 16.97 59.16 2 0 18.15 -999 ? O2 AGOL B 114 >GLN.B 47 7.79 18.62 60.03 5.90 19.35 59.41 6.84 18.99 59.72 2 0 17.09 -999 ? O2 AGOL B 114 >PRO.B 48 7.41 13.22 58.81 9.22 14.27 57.97 8.31 13.75 58.39 3 0 19.21 -999 ? O2 AGOL B 114 >HIS.B 60 4.96 22.92 58.66 6.72 23.67 59.53 5.84 23.29 59.10 3 0 17.24 -999 ? O2 AGOL B 114 >VAL.B 61 3.45 20.64 62.36 2.98 18.88 63.54 3.22 19.76 62.95 3 0 14.92 -999 ? O2 AGOL B 114 >ASP.B 62 4.69 24.83 64.29 4.38 25.55 62.31 4.53 25.19 63.30 2 0 15.08 -999 ? O2 BGOL B 114 >ALA^B 63 5.28 21.90 67.77 5.16 23.05 68.78 5.22 22.47 68.28 2 0 8.86 -999 ? O2 BGOL B 114 >ILE^B 64 5.14 17.62 69.62 5.30 16.38 69.04 5.22 17.00 69.33 3 0 9.82 -999 ? O2 AGOL B 114 >GLY^B 65 2.73 19.42 73.25 2.63 18.67 72.86 2.68 19.04 73.05 1 0 7.90 -999 ? O3 AGOL B 114 >GLU^B 66 2.66 14.38 76.39 3.95 12.75 76.00 3.31 13.56 76.20 2 0 10.26 -999 ? O3 BGOL B 114 >CYH^B 67 0.03 16.72 79.11 -1.50 18.92 78.46 -0.74 17.82 78.79 2 0 10.77 -999 ? O3 AGOL B 114 >TRP^B 68 3.20 12.06 82.03 4.97 14.42 79.44 4.08 13.24 80.73 3 0 10.09 -999 ? O3 BGOL B 114 >PHE^B 69 -4.08 14.97 83.14 -4.34 16.94 81.21 -4.21 15.95 82.18 3 0 14.96 -999 ? O3 BGOL B 114 >LYS.B 70 -1.97 11.40 87.62 0.73 12.09 92.99 -0.62 11.75 90.31 2 0 19.75 -999 ? O3 BGOL B 114 >ASP~B 71 -5.76 9.33 88.77 -5.88 10.77 90.36 -5.82 10.05 89.56 2 0 19.48 -999 ? O2 GOL A 115 >ASP~B 72 -10.25 9.55 86.42 -10.16 8.13 84.85 -10.21 8.84 85.63 2 0 17.82 -999 ? O3 GOL A 115 >ALA~B 73 -9.75 12.81 89.45 -9.58 12.39 90.91 -9.66 12.60 90.18 2 0 22.70 -999 ? O2 GOL A 115 >ALA~B 74 -6.80 15.03 88.56 -5.34 14.59 88.44 -6.07 14.81 88.50 2 0 19.17 -999 ? O3 BGOL B 114 >TYR~B 75 -8.67 14.69 82.60 -9.45 15.65 80.11 -9.06 15.17 81.36 3 0 19.43 -999 ? O3 BGOL B 114 >ALA~B 76 -11.59 16.12 86.49 -12.40 15.23 87.44 -12.00 15.67 86.96 2 0 24.08 -999 ? O2 GOL A 115 >THR~B 77 -10.01 18.85 88.65 -8.96 18.82 90.53 -9.48 18.84 89.59 2 0 22.17 -999 ? O3 AGOL B 114 >TYR~B 78 -6.72 19.79 83.49 -5.56 20.39 81.01 -6.14 20.09 82.25 3 0 15.72 -999 ? O3 AGOL B 114 >MET?B 79 -11.31 20.27 83.46 -10.69 19.23 80.40 -11.00 19.75 81.93 2 0 19.85 -999 ? O3 AGOL B 114 >ALA~B 80 -13.28 22.08 86.19 -13.85 21.40 87.46 -13.57 21.74 86.83 2 0 24.66 -999 ? O3 AGOL B 114 >SER~B 81 -10.56 24.73 86.75 -8.28 25.51 87.05 -9.42 25.12 86.90 2 0 19.76 -999 ? O3 AGOL B 114 >ASP~B 82 -11.44 29.55 86.63 -13.55 29.49 86.86 -12.50 29.52 86.74 2 0 25.24 -999 ? O3 AGOL B 114 >ILE~B 83 -6.20 28.11 86.99 -5.35 28.32 88.06 -5.77 28.22 87.53 3 0 18.61 -999 ? O3 AGOL B 114 >ARG~B 84 -8.32 22.59 81.65 -10.97 23.53 80.37 -9.65 23.06 81.01 2 0 19.95 -999 ? O3 AGOL B 114 >LYS~B 85 -9.57 27.75 81.15 -15.18 26.42 83.82 -12.38 27.09 82.48 2 0 25.09 -999 ? O3 AGOL B 114 >ALA~B 86 -7.24 30.82 81.23 -6.80 31.60 82.48 -7.02 31.21 81.86 2 0 18.85 -999 ? O3 AGOL B 114 >TRP~B 87 -1.46 27.41 80.24 -1.42 23.56 79.72 -1.44 25.48 79.98 3 0 10.98 -999 ? O3 AGOL B 114 >PHE~B 88 -7.55 25.15 77.46 -7.26 22.37 77.78 -7.40 23.76 77.62 3 0 16.23 -999 ? O3 AGOL B 114 >GLU~B 89 -9.38 32.01 77.42 -10.46 31.89 75.58 -9.92 31.95 76.50 2 0 21.63 -999 ? O3 AGOL B 114 >HIS~B 90 -1.03 31.78 76.72 0.89 32.00 75.91 -0.07 31.89 76.31 3 0 13.22 -999 ? O3 AGOL B 114 >GLY~B 91 -3.22 28.60 73.91 -3.61 29.33 73.83 -3.41 28.96 73.87 1 0 14.09 -999 ? O3 AGOL B 114 >LYS~B 92 -5.61 30.35 71.49 -11.81 30.46 73.02 -8.71 30.41 72.25 2 0 22.65 -999 ? O3 AGOL B 114 >THR~B 93 -2.97 33.11 71.20 -2.14 34.67 72.49 -2.55 33.89 71.84 2 0 17.37 -999 ? O3 AGOL B 114 >PHE~B 94 1.02 29.70 71.33 1.10 27.58 73.12 1.06 28.64 72.22 3 0 11.42 -999 ? O3 AGOL B 114 >ILE~B 95 -2.52 26.61 69.33 -2.35 25.36 70.10 -2.43 25.99 69.72 3 0 14.21 -999 ? O3 AGOL B 114 >GLY.B 96 -3.86 28.13 64.96 -3.78 27.40 65.39 -3.82 27.76 65.18 1 0 18.83 -999 ? O3 AGOL B 114 >GLN^B 97 -5.08 24.87 62.10 -4.52 24.19 60.16 -4.80 24.53 61.13 2 0 21.80 -999 ? O2 BGOL B 114 >LEU^B 98 -4.85 21.95 68.20 -4.21 21.57 70.16 -4.53 21.76 69.18 3 0 15.73 -999 ? O3 AGOL B 114 >LYS^B 99 -4.67 17.57 66.69 -7.33 13.35 64.02 -6.00 15.46 65.35 2 0 20.46 -999 ? O2 GOL A 115 >PRO^B 100 -7.38 16.68 70.00 -5.24 16.25 69.45 -6.31 16.46 69.73 3 0 17.91 -999 ? O3 AGOL B 114 >PHE^B 101 -3.01 11.87 68.85 -2.57 12.15 66.10 -2.79 12.01 67.48 3 0 15.24 -999 ? O2 GOL A 115 >ARG^B 102 -7.93 9.11 76.54 -9.19 6.36 75.80 -8.56 7.73 76.17 2 0 14.15 -999 ? O2 GOL A 115 >THR^B 103 -2.26 7.65 74.38 -0.48 8.88 74.34 -1.37 8.26 74.36 2 0 8.74 -999 ? O2 GOL A 115 >ALA^B 104 -2.07 4.32 76.12 -3.28 3.38 75.81 -2.67 3.85 75.96 2 0 7.64 -999 ? O2 GOL A 115 >PRO^B 105 -0.33 1.64 79.13 0.17 2.37 77.05 -0.08 2.01 78.09 3 0 -4.53 -999 ? O3 GOL A 115s >VAL.B 106 1.31 -1.09 74.75 3.06 -0.73 73.51 2.19 -0.91 74.13 3 0 -3.83 -999 ? O3 GOL A 115s >ALA.B 107 1.58 -3.35 77.81 2.77 -3.32 78.75 2.18 -3.33 78.28 2 0 -3.19 -999 ? O3 GOL A 115s