REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 16-FEB-07 2OWP COMPND HYPOTHETICAL PROTEIN BXE_B1374; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA XENOVORANS; SOURCE 3 ORGANISM_TAXID: 266265; SOURCE 4 STRAIN: LB400; SOURCE 5 GENE: YP_553940.1, BXE_B1374, BXENO_B1622; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 31 8 HET MSE A 103 8 HET MSE A 127 8 HET MSE B 1 8 HET MSE B 31 8 HET MSE B 103 8 HET MSE B 127 8 HET SO4 A 129 5 HET SO4 A 130 5 HET EDO B 129 4 HET EDO A 131 4 HET EDO B 130 4 HET EDO A 132 4 HET EDO A 133 4 HET EDO A 134 4 HET EDO A 135 4 HET EDO A 136 4 HET EDO B 131 4 HET EDO B 132 4 HET EDO A 137 4 HET EDO B 133 4 HET EDO B 134 4 HET EDO A 138 4 SITE 1 AC1 2 HIS A 73 SO4 A 130 SITE 1 AC2 4 HIS A 73 ARG A 74 SO4 A 129 HOH A 228 SITE 1 AC3 5 HOH A 191 GLU B 20 ARG B 70 LYS B 71 SITE 1 AC4 5 SER A 93 ASP A 94 THR A 96 PRO A 97 SITE 1 AC5 3 SER B 69 THR B 92 ASP B 94 SITE 1 AC6 5 TRP A 36 GLU A 40 HOH A 173 HOH A 238 SITE 1 AC7 5 HIS A 37 THR A 38 PRO A 39 GLY A 53 SITE 1 AC8 4 PRO A 65 VAL A 66 HOH A 214 HOH A 278 SITE 1 AC9 1 GLU A 61 SITE 1 BC1 5 GLU A 20 ARG A 70 LYS A 71 LEU A 72 SITE 1 BC2 5 THR B 96 LEU B 98 HOH B 243 HOH B 251 SITE 1 BC3 8 HIS B 37 THR B 38 PRO B 39 GLY B 52 SITE 1 BC4 7 ASN A 32 PHE A 35 TRP A 36 HIS A 37 SITE 1 BC5 5 ARG A 74 HOH A 195 VAL B 49 HIS B 51 SITE 1 BC6 3 ARG B 43 ARG B 70 GLN B 102 SITE 1 BC7 5 VAL A 49 HIS A 51 HOH A 286 ARG B 74 >GLY.A 0 -15.43 57.22 53.07 -15.22 56.62 53.62 -15.33 56.92 53.35 1 0 21.34 -999 ? O2 EDO A 132 >MET?A 1 -11.67 57.54 53.67 -11.05 54.69 51.81 -11.36 56.12 52.74 2 0 18.50 -999 ? O2 EDO A 132 >GLU.A 2 -11.54 60.61 59.08 -12.47 60.32 60.96 -12.01 60.47 60.02 2 0 19.17 -999 ? C1 EDO B 132 >VAL.A 3 -7.40 58.51 57.75 -5.54 58.81 56.58 -6.47 58.66 57.16 3 0 13.20 -999 ? C1 EDO B 132 >ASN.A 4 -5.41 57.78 61.61 -3.67 56.89 60.85 -4.54 57.33 61.23 2 0 12.85 -999 ? C1 EDO B 132 >GLN~A 5 -12.22 57.45 61.26 -14.11 56.56 60.71 -13.16 57.00 60.99 2 0 21.62 -999 ? C1 EDO B 132 >PRO~A 6 -9.85 58.67 66.81 -9.59 56.74 65.77 -9.72 57.70 66.29 3 0 19.13 -999 ? O2 SO4 A 130 >ASP~A 7 -13.27 53.46 66.65 -14.35 54.68 68.09 -13.81 54.07 67.37 2 0 23.26 -999 ? O2 SO4 A 130 >ILE~A 8 -10.79 52.35 62.25 -11.79 51.40 61.84 -11.29 51.88 62.04 3 0 20.67 -999 ? O2 EDO A 132 >VAL~A 9 -6.76 52.35 64.66 -5.22 53.97 64.59 -5.99 53.16 64.62 3 0 15.23 -999 ? O2 SO4 A 130 >ALA~A 10 -7.55 50.67 68.01 -8.51 51.25 69.05 -8.03 50.96 68.53 2 0 17.59 -999 ? O2 SO4 A 130 >GLN~A 11 -11.73 48.12 66.01 -13.30 48.48 64.64 -12.51 48.30 65.32 2 0 20.32 -999 ? O2 EDO A 132 >VAL~A 12 -6.30 47.15 64.00 -6.00 47.84 61.93 -6.15 47.49 62.96 3 0 15.15 -999 ? O2 EDO A 136 >GLN~A 13 -3.11 49.98 67.26 -1.00 50.18 67.39 -2.06 50.08 67.33 2 0 10.45 -999 ? O2 SO4 A 130 >ALA~A 14 -5.64 44.89 68.75 -7.14 45.01 69.24 -6.39 44.95 69.00 2 0 13.90 -999 ? O2 EDO A 136 >ALA~A 15 -5.74 42.47 65.78 -6.61 42.69 64.49 -6.18 42.58 65.13 2 0 13.67 -999 ? O2 EDO A 136 >PHE~A 16 0.00 44.53 64.47 2.79 44.44 64.28 1.39 44.48 64.37 3 0 7.47 -999 ? O2 EDO A 136 >VAL~A 17 -0.75 42.51 68.44 -0.15 43.83 70.06 -0.45 43.17 69.25 3 0 6.97 -999 ? O2 EDO A 136 >GLU~A 18 -4.88 37.79 68.15 -4.41 36.37 69.67 -4.64 37.08 68.91 2 0 11.63 -999 ? O2 EDO A 136 >TYR~A 19 -0.61 38.04 62.87 0.33 36.35 60.87 -0.14 37.19 61.87 3 0 8.01 -999 ? O2 EDO A 137 >GLU~A 20 3.14 41.37 66.47 4.89 40.84 65.34 4.02 41.11 65.90 2 0 -3.88 -999 ? O2 EDO A 136s >ARG~A 21 -1.30 35.46 72.26 -2.15 33.08 70.48 -1.73 34.27 71.37 2 0 11.67 -999 ? O2 EDO A 136 >ALA~A 22 0.35 34.01 67.46 -0.68 34.13 66.38 -0.16 34.07 66.92 2 0 10.13 -999 ? O2 EDO A 136 >LEU~A 23 4.26 35.84 65.08 4.34 36.37 62.98 4.30 36.10 64.03 3 0 7.29 -999 ? O2 EDO A 136 >VAL~A 24 5.76 34.42 68.89 6.51 35.91 70.31 6.14 35.17 69.60 3 0 5.97 -999 ? O2 EDO A 136 >GLU~A 25 2.77 32.49 72.21 1.32 32.15 73.72 2.04 32.32 72.96 2 0 11.24 -999 ? O2 EDO A 136 >ASN~A 26 5.04 28.68 66.60 5.18 27.89 64.61 5.11 28.28 65.60 2 0 7.70 -999 ? O2 EDO A 135 >ASP~A 27 -0.58 30.35 68.19 -2.58 29.80 68.55 -1.58 30.08 68.37 2 0 8.27 -999 ? O2 EDO A 135 >ILE~A 28 -0.19 26.92 63.11 0.54 26.07 62.23 0.17 26.49 62.67 3 0 4.23 -999 ? C2 EDO A 135 >GLU~A 29 -6.64 27.02 64.75 -7.65 25.57 65.93 -7.15 26.29 65.34 2 0 7.91 -999 ? O2 EDO A 135 >ALA~A 30 -4.57 31.67 65.44 -3.91 32.11 66.73 -4.24 31.89 66.08 2 0 10.11 -999 ? O2 EDO A 137 >MET?A 31 -2.38 32.89 62.57 1.87 32.55 62.62 -0.25 32.72 62.60 2 0 7.40 -999 ? O2 EDO A 137 >ASN~A 32 -4.77 29.59 59.92 -3.07 28.60 59.09 -3.92 29.10 59.50 2 0 -3.78 -999 ? O2 EDO A 137s >ALA~A 33 -7.72 32.73 61.60 -8.11 32.67 63.08 -7.92 32.70 62.34 2 0 7.15 -999 ? O1 EDO A 137 >LEU~A 34 -5.45 36.87 61.96 -6.22 37.65 63.81 -5.84 37.26 62.89 3 0 8.70 -999 ? O1 EDO A 137 >PHE.A 35 -2.48 35.49 56.50 -0.47 36.65 54.97 -1.47 36.07 55.74 3 0 -4.67 -999 ? C2 EDO A 137s >TRP.A 36 -9.34 36.75 52.48 -8.28 38.27 49.02 -8.81 37.51 50.75 3 0 4.74 -999 ? O2 EDO A 132s >HIS.A 37 -7.41 29.87 53.49 -6.66 27.99 52.97 -7.03 28.93 53.23 3 0 4.00 -999 ? C1 EDO A 137s >THR.A 38 -8.09 32.59 49.04 -8.88 34.59 49.18 -8.48 33.59 49.11 2 0 -4.17 -999 ? O1 EDO A 132s >PRO.A 39 -7.95 30.61 45.08 -6.66 31.95 46.35 -7.31 31.28 45.71 3 0 -3.33 -999 ? C1 EDO A 133s >GLU.A 40 -7.51 36.51 44.17 -8.78 34.86 44.46 -8.15 35.68 44.31 2 0 -3.23 -999 ? O1 EDO A 132s >THR.A 41 -3.60 36.03 48.83 -4.14 35.42 50.86 -3.87 35.72 49.85 2 0 5.98 -999 ? C2 EDO A 137 >VAL^A 42 0.10 36.76 48.49 0.91 37.57 46.63 0.51 37.17 47.56 3 0 8.39 -999 ? O2 EDO A 138 >ARG^A 43 3.31 34.68 54.46 6.14 34.41 55.49 4.72 34.54 54.97 2 0 7.92 -999 ? O2 EDO A 134 >TYR^A 44 6.26 38.94 48.27 5.30 39.36 45.67 5.78 39.15 46.97 3 0 8.23 -999 ? O1 EDO A 138 >GLY.A 45 8.50 36.03 53.20 8.92 36.25 52.52 8.71 36.14 52.86 1 0 9.07 -999 ? O2 EDO A 134 >ILE.A 46 12.66 36.01 55.67 13.30 36.32 56.87 12.98 36.16 56.27 3 0 5.82 -999 ? C2 EDO A 134 >ALA.A 47 13.32 33.62 51.92 14.29 32.66 52.64 13.81 33.14 52.28 2 0 8.38 -999 ? C2 EDO A 134 >GLU.A 48 8.80 31.54 52.08 9.50 32.59 53.82 9.15 32.06 52.95 2 0 7.43 -999 ? C2 EDO A 134 >VAL^A 49 7.23 33.60 47.97 7.59 34.77 46.17 7.41 34.19 47.07 3 0 -4.66 -999 ? C1 EDO A 138s >GLN^A 50 4.25 30.86 50.53 5.29 31.63 52.20 4.77 31.25 51.37 2 0 8.02 -999 ? C2 EDO A 138 >HIS^A 51 1.97 33.59 44.12 3.56 34.77 43.42 2.76 34.18 43.77 3 0 -3.92 -999 ? O2 EDO A 138s >GLY~A 52 -2.63 31.61 47.62 -2.01 31.73 48.13 -2.32 31.67 47.87 1 0 4.04 -999 ? O1 EDO A 133 >GLY~A 53 -3.81 30.73 51.12 -3.51 30.25 50.56 -3.66 30.49 50.84 1 0 -4.19 -999 ? C1 EDO A 133s >GLU~A 54 -4.99 25.52 49.78 -5.99 24.57 48.13 -5.49 25.04 48.96 2 0 -3.97 -999 ? C2 EDO A 133s >ALA~A 55 0.60 27.51 49.96 1.22 28.25 48.78 0.91 27.88 49.37 2 0 6.23 -999 ? O2 EDO A 138 >ILE~A 56 0.00 31.22 53.06 -0.07 32.67 53.15 -0.03 31.94 53.10 3 0 -3.92 -999 ? C2 EDO A 137s >ARG~A 57 -4.64 27.32 55.81 -7.58 27.93 56.51 -6.11 27.62 56.16 2 0 -3.95 -999 ? O1 EDO A 137s >ALA~A 58 1.32 24.53 54.06 1.36 23.97 52.65 1.34 24.25 53.35 2 0 9.40 -999 ? O2 EDO A 137 >TRP~A 59 7.19 28.48 54.50 6.05 31.38 56.85 6.62 29.93 55.67 3 0 7.98 -999 ? C2 EDO A 134 >ARG~A 60 0.77 30.22 59.27 1.05 33.07 58.24 0.91 31.65 58.76 2 0 -4.15 -999 ? O2 EDO A 137s >GLU~A 61 0.84 23.05 58.37 -0.04 22.74 60.26 0.40 22.90 59.32 2 0 -2.81 -999 ? O1 EDO A 135s >ARG~A 62 7.18 22.85 54.27 7.66 25.24 52.33 7.42 24.05 53.30 2 0 9.57 -999 ? C2 EDO A 138 >CYH~A 63 8.64 26.44 58.67 6.83 28.42 59.43 7.73 27.43 59.05 2 0 6.89 -999 ? C2 EDO A 134 >GLU.A 64 13.35 27.64 62.47 13.63 25.69 63.26 13.49 26.66 62.86 2 0 5.85 -999 ? O1 EDO A 134 >PRO.A 65 9.72 27.70 65.58 9.51 28.96 63.73 9.62 28.33 64.65 3 0 -4.99 -999 ? O1 EDO A 134s >VAL.A 66 10.07 33.12 64.75 8.31 34.37 64.87 9.19 33.75 64.81 3 0 -3.99 -999 ? O2 EDO A 134s >PRO.A 67 13.60 35.37 65.89 12.43 33.65 66.69 13.01 34.51 66.29 3 0 4.63 -999 ? O1 EDO A 134 >LYS.A 68 11.48 34.00 70.83 7.35 30.48 71.68 9.41 32.24 71.26 2 0 10.59 -999 ? O1 EDO A 134 >SER.A 69 13.73 37.12 71.17 15.77 36.58 69.88 14.75 36.85 70.52 2 0 7.52 -999 ? O2 EDO A 131 >ARG.A 70 8.74 38.49 66.08 7.85 39.72 63.41 8.29 39.10 64.74 2 0 -5.98 -999 ? O2 EDO A 136s >LYS^A 71 11.31 42.66 69.28 11.73 46.91 72.08 11.52 44.78 70.68 2 0 -4.78 -999 ? O3 SO4 A 129s >LEU^A 72 7.75 45.22 67.32 6.57 43.59 66.49 7.16 44.40 66.90 3 0 -3.69 -999 ? O1 EDO A 136s >HIS^A 73 12.86 47.99 66.96 14.11 46.80 68.16 13.49 47.40 67.56 3 0 3.94 -999 ? O2 SO4 A 129s >ARG^A 74 12.13 53.44 63.85 14.23 51.24 64.44 13.18 52.34 64.14 2 0 4.53 -999 ? O1 SO4 A 129s >THR^A 75 5.34 50.30 64.26 4.47 48.58 65.16 4.90 49.44 64.71 2 0 7.17 -999 ? O2 SO4 A 130 >VAL^A 76 3.03 52.40 62.06 3.87 54.04 60.81 3.45 53.22 61.44 3 0 8.42 -999 ? O2 SO4 A 130 >VAL^A 77 -0.67 51.56 61.96 -1.88 50.32 63.33 -1.27 50.94 62.65 3 0 11.71 -999 ? O2 SO4 A 130 >THR^A 78 -2.55 53.51 59.33 -1.50 54.89 58.09 -2.03 54.20 58.71 2 0 11.80 -999 ? C1 EDO B 132 >THR^A 79 -6.26 53.00 58.66 -7.06 52.92 60.67 -6.66 52.96 59.67 2 0 17.50 -999 ? O2 SO4 A 130 >PHE^A 80 -6.31 54.04 54.35 -3.56 54.22 54.33 -4.93 54.13 54.34 3 0 14.34 -999 ? C1 EDO B 132 >GLY.A 81 -12.17 54.56 56.42 -11.52 54.19 56.86 -11.85 54.37 56.64 1 0 19.75 -999 ? O2 EDO A 132 >THR.A 82 -13.56 51.75 58.56 -15.67 52.13 58.45 -14.62 51.94 58.50 2 0 18.85 -999 ? O2 EDO A 132 >ASP.A 83 -13.41 48.24 55.63 -15.40 48.36 56.28 -14.41 48.30 55.95 2 0 14.53 -999 ? O2 EDO A 132 >PHE^A 84 -7.79 48.97 53.07 -6.07 47.86 51.21 -6.93 48.42 52.14 3 0 13.70 -999 ? O2 EDO A 132 >ALA^A 85 -5.35 49.42 56.93 -5.54 49.06 58.41 -5.45 49.24 57.67 2 0 17.62 -999 ? O2 EDO A 132 >THR^A 86 -1.62 48.98 56.62 -0.93 50.46 55.09 -1.27 49.72 55.86 2 0 14.94 -999 ? C1 EDO B 132 >VAL^A 87 0.64 47.95 59.50 -0.12 47.11 61.41 0.26 47.53 60.46 3 0 12.22 -999 ? O2 EDO A 136 >SER^A 88 4.34 48.44 58.94 3.76 49.79 56.97 4.05 49.12 57.95 2 0 11.49 -999 ? O2 EDO B 133 >THR^A 89 6.95 47.46 61.50 6.75 46.05 63.14 6.85 46.75 62.32 2 0 7.68 -999 ? O2 EDO A 136 >GLU^A 90 11.67 48.67 60.61 12.57 50.59 60.84 12.12 49.63 60.72 2 0 4.11 -999 ? O2 EDO B 133 >PHE^A 91 11.11 41.99 62.74 11.33 40.33 60.49 11.22 41.16 61.62 3 0 7.74 -999 ? O2 EDO A 134 >THR^A 92 15.15 42.63 65.50 15.91 44.46 66.40 15.53 43.54 65.95 2 0 7.31 -999 ? O2 EDO A 131 >SER^A 93 16.02 39.44 67.36 15.95 37.59 65.75 15.99 38.51 66.55 2 0 -6.36 -999 ? O2 EDO A 131s >ASP.A 94 19.04 36.87 70.13 18.75 38.17 71.79 18.90 37.52 70.96 2 0 -6.05 -999 ? O2 EDO A 131s >ALA.A 95 18.87 35.04 65.89 17.55 34.29 65.50 18.21 34.66 65.69 2 0 5.98 -999 ? O1 EDO A 131 >THR^A 96 20.17 37.55 63.29 18.88 38.29 61.69 19.52 37.92 62.49 2 0 -6.13 -999 ? O2 EDO A 131s >PRO^A 97 23.78 39.67 61.95 21.94 40.12 63.10 22.86 39.90 62.52 3 0 -3.83 -999 ? C2 EDO A 131s >LEU^A 98 19.53 41.02 59.12 20.94 40.31 57.59 20.24 40.67 58.35 3 0 8.50 -999 ? C2 EDO A 131 >LEU^A 99 17.28 45.91 59.97 16.07 47.60 60.58 16.68 46.75 60.27 3 0 8.42 -999 ? O2 EDO B 133 >GLY^A 100 13.69 42.99 59.76 13.77 43.79 59.92 13.73 43.39 59.84 1 0 10.00 -999 ? O2 EDO A 134 >ARG^A 101 13.58 45.99 56.39 13.59 46.80 53.42 13.59 46.40 54.90 2 0 10.33 -999 ? C2 EDO B 133 >GLN^A 102 5.52 42.17 59.08 5.22 41.20 60.93 5.37 41.69 60.00 2 0 8.12 -999 ? O2 EDO A 136 >MET?A 103 4.36 45.24 56.00 4.36 48.20 53.02 4.36 46.72 54.51 2 0 11.90 -999 ? O1 EDO B 134 >GLN^A 104 1.46 42.23 58.13 1.00 41.74 60.15 1.23 41.98 59.14 2 0 10.27 -999 ? O2 EDO A 136 >THR^A 105 -2.26 45.06 54.41 -2.39 45.78 52.40 -2.32 45.42 53.41 2 0 14.40 -999 ? O2 EDO A 132 >TRP^A 106 -2.92 44.59 58.85 -4.14 41.68 61.23 -3.53 43.14 60.04 3 0 12.14 -999 ? O2 EDO A 137 >ALA^A 107 -8.98 44.54 55.41 -9.15 44.22 53.91 -9.06 44.38 54.66 2 0 10.15 -999 ? O2 EDO A 132 >ARG^A 108 -15.05 45.20 59.30 -14.32 47.05 61.67 -14.68 46.13 60.48 2 0 17.15 -999 ? O2 EDO A 132 >LEU.A 109 -13.59 40.92 53.38 -11.72 40.99 52.30 -12.65 40.95 52.84 3 0 6.38 -999 ? O2 EDO A 132 >SER.A 110 -17.36 41.78 56.04 -17.67 39.41 56.33 -17.52 40.60 56.19 2 0 9.99 -999 ? O2 EDO A 132 >PRO.A 111 -20.60 43.10 58.63 -18.47 42.46 58.89 -19.54 42.78 58.76 3 0 14.06 -999 ? O2 EDO A 132 >ALA.A 112 -18.73 38.70 60.29 -19.67 37.71 59.60 -19.20 38.21 59.94 2 0 13.47 -999 ? O2 EDO A 132 >ASP.A 113 -14.70 38.28 57.44 -15.63 37.06 55.98 -15.16 37.67 56.71 2 0 8.39 -999 ? O2 EDO A 132 >GLY.A 114 -13.55 40.72 60.98 -13.38 40.50 60.19 -13.47 40.61 60.59 1 0 13.26 -999 ? O1 EDO A 137 >TRP^A 115 -10.65 44.56 62.46 -9.77 47.13 59.62 -10.21 45.84 61.04 3 0 16.02 -999 ? O1 EDO A 137 >LYS^A 116 -7.67 39.88 58.22 -10.65 34.96 58.76 -9.16 37.42 58.49 2 0 6.79 -999 ? O1 EDO A 137 >ILE^A 117 -2.91 39.68 57.09 -1.68 39.73 57.75 -2.30 39.70 57.42 3 0 8.23 -999 ? O2 EDO A 137 >VAL^A 118 -4.84 40.13 52.79 -6.28 41.73 52.45 -5.56 40.93 52.62 3 0 9.44 -999 ? O2 EDO A 132 >ALA^A 119 -1.17 40.56 51.79 -1.08 41.51 50.58 -1.12 41.03 51.19 2 0 11.13 -999 ? C2 EDO A 137 >ALA^A 120 2.15 40.58 53.64 2.10 39.83 54.92 2.13 40.21 54.28 2 0 9.68 -999 ? O2 EDO A 137 >HIS^A 121 7.28 42.35 51.08 8.99 42.48 49.87 8.14 42.42 50.47 3 0 10.23 -999 ? O2 EDO B 134 >VAL^A 122 8.65 40.43 55.24 8.11 39.10 57.01 8.38 39.76 56.13 3 0 8.76 -999 ? O2 EDO A 134 >SER^A 123 12.39 40.92 54.57 12.51 43.21 53.66 12.45 42.07 54.12 2 0 11.92 -999 ? O1 EDO B 131 >LEU^A 124 16.41 39.99 56.98 15.66 38.91 58.67 16.03 39.45 57.83 3 0 8.43 -999 ? C2 EDO A 134 >ILE^A 125 17.92 44.95 54.65 17.10 45.94 54.39 17.51 45.44 54.52 3 0 9.21 -999 ? O1 EDO B 131 >ALA.A 126 21.83 44.82 56.68 23.08 45.05 55.80 22.46 44.94 56.24 2 0 9.38 -999 ? O1 EDO B 131 >MET?A 127 21.36 47.43 59.42 19.80 47.74 62.24 20.58 47.58 60.83 2 0 8.89 -999 ? O1 SO4 A 129 >PRO.A 128 19.13 50.23 56.88 21.18 50.07 57.78 20.15 50.15 57.33 3 0 7.71 -999 ? C2 EDO B 133 >GLY.B 0 -18.66 47.34 50.40 -17.97 47.47 50.92 -18.31 47.40 50.66 1 0 12.46 -999 ? O2 EDO A 132 >MET?B 1 -15.54 45.19 49.78 -13.30 47.37 51.50 -14.42 46.28 50.64 2 0 11.26 -999 ? O2 EDO A 132 >GLU.B 2 -17.05 42.35 44.31 -18.27 42.85 42.59 -17.66 42.60 43.45 2 0 10.04 -999 ? O2 EDO A 132 >VAL.B 3 -13.09 41.37 45.58 -11.90 39.96 46.74 -12.50 40.66 46.16 3 0 -4.49 -999 ? O2 EDO A 132s >ASN.B 4 -11.06 40.70 41.68 -9.10 40.35 42.46 -10.08 40.52 42.07 2 0 6.85 -999 ? C1 EDO A 132 >GLN~B 5 -15.75 45.17 42.50 -17.45 46.40 42.88 -16.60 45.78 42.69 2 0 12.08 -999 ? O2 EDO A 132 >PRO~B 6 -15.00 42.61 36.49 -13.72 44.09 37.54 -14.36 43.35 37.01 3 0 12.49 -999 ? C1 EDO A 132 >ASP~B 7 -14.73 48.90 36.73 -16.27 48.80 35.23 -15.50 48.85 35.98 2 0 17.95 -999 ? C1 EDO A 132 >ILE~B 8 -12.10 48.27 41.02 -12.38 49.58 41.43 -12.24 48.92 41.22 3 0 14.11 -999 ? O2 EDO A 132 >VAL~B 9 -8.92 45.87 38.66 -8.75 43.68 38.72 -8.84 44.77 38.69 3 0 12.45 -999 ? C1 EDO A 132 >ALA~B 10 -8.53 47.69 35.29 -9.68 47.84 34.26 -9.10 47.76 34.77 2 0 17.45 -999 ? C1 EDO A 132 >GLN~B 11 -10.26 52.20 37.34 -11.68 52.99 38.71 -10.97 52.60 38.02 2 0 18.91 -999 ? O2 EDO A 132 >VAL~B 12 -5.37 49.80 39.33 -5.49 49.12 41.39 -5.43 49.46 40.36 3 0 15.28 -999 ? O2 EDO B 129 >GLN~B 13 -4.27 45.50 36.11 -2.52 44.27 35.83 -3.40 44.88 35.97 2 0 10.92 -999 ? C1 EDO B 129 >ALA~B 14 -3.42 51.17 34.55 -4.65 51.96 34.01 -4.03 51.56 34.28 2 0 13.91 -999 ? O2 EDO B 129 >ALA~B 15 -2.12 53.19 37.54 -2.90 53.43 38.82 -2.51 53.31 38.18 2 0 13.67 -999 ? O2 EDO B 129 >PHE~B 16 1.22 48.12 38.89 3.47 46.48 39.10 2.34 47.30 38.99 3 0 7.66 -999 ? O2 EDO B 129 >VAL~B 17 1.89 50.13 34.88 1.50 48.76 33.22 1.70 49.45 34.05 3 0 7.09 -999 ? O2 EDO B 129 >GLU~B 18 1.38 56.39 35.17 2.56 57.40 33.73 1.97 56.90 34.45 2 0 11.76 -999 ? O2 EDO B 129 >TYR~B 19 4.63 53.63 40.43 6.34 54.42 42.46 5.48 54.02 41.45 3 0 7.12 -999 ? O1 EDO B 134 >GLU~B 20 5.66 48.77 36.90 7.35 48.35 38.07 6.50 48.56 37.49 2 0 -4.05 -999 ? O2 EDO B 129s >ARG~B 21 5.62 56.08 30.95 6.34 58.44 32.81 5.98 57.26 31.88 2 0 11.51 -999 ? O2 EDO B 129 >ALA~B 22 7.86 56.24 35.87 6.91 56.82 36.91 7.39 56.53 36.39 2 0 10.05 -999 ? O2 EDO B 129 >LEU~B 23 9.96 52.45 38.25 9.71 51.91 40.33 9.83 52.18 39.29 3 0 4.97 -999 ? O1 EDO B 134 >VAL~B 24 11.96 52.66 34.49 11.68 51.01 33.11 11.82 51.83 33.80 3 0 5.75 -999 ? O2 EDO B 129 >GLU~B 25 10.62 56.07 31.14 9.68 57.19 29.60 10.15 56.63 30.37 2 0 11.10 -999 ? O2 EDO B 129 >ASN~B 26 14.74 57.74 36.69 15.35 58.25 38.66 15.05 57.99 37.67 2 0 9.63 -999 ? C1 EDO B 134 >ASP~B 27 9.27 59.88 35.08 8.07 61.57 34.76 8.67 60.73 34.92 2 0 14.36 -999 ? O2 EDO B 129 >ILE~B 28 11.65 62.29 40.29 12.76 62.51 41.10 12.20 62.40 40.69 3 0 11.95 -999 ? O1 EDO B 134 >GLU~B 29 8.32 66.18 38.09 8.56 67.18 36.17 8.44 66.68 37.13 2 0 18.22 -999 ? O1 EDO B 134 >ALA~B 30 5.27 61.09 37.87 5.40 60.33 36.56 5.34 60.71 37.21 2 0 13.35 -999 ? O1 EDO B 134 >MET?B 31 6.33 58.84 40.74 9.95 56.53 40.67 8.14 57.68 40.71 2 0 6.62 -999 ? O1 EDO B 134 >ASN~B 32 6.33 62.90 43.41 8.27 62.69 44.21 7.30 62.79 43.81 2 0 10.30 -999 ? O1 EDO B 132 >ALA~B 33 2.12 62.12 41.66 1.88 62.29 40.16 2.00 62.21 40.91 2 0 14.36 -999 ? O1 EDO B 132 >LEU~B 34 1.50 57.47 41.37 0.34 57.21 39.56 0.92 57.34 40.47 3 0 12.77 -999 ? O1 EDO B 134 >PHE~B 35 4.78 56.79 46.88 5.62 54.68 48.49 5.20 55.74 47.69 3 0 8.78 -999 ? O1 EDO B 134 >TRP.B 36 -1.63 59.91 50.81 -1.61 58.11 54.31 -1.62 59.01 52.56 3 0 9.00 -999 ? O1 EDO B 132 >HIS.B 37 4.08 64.39 49.87 5.80 65.48 50.37 4.94 64.93 50.12 3 0 -3.83 -999 ? O1 EDO B 132s >THR.B 38 1.94 62.54 54.23 0.11 61.41 54.14 1.03 61.97 54.18 2 0 -6.02 -999 ? C1 EDO B 132s >PRO.B 39 3.05 64.06 58.16 3.40 62.20 56.94 3.23 63.13 57.55 3 0 -3.33 -999 ? C1 EDO B 132s >GLU.B 40 -0.22 59.06 58.93 -0.23 61.18 58.78 -0.22 60.12 58.85 2 0 7.26 -999 ? C1 EDO B 132 >THR.B 41 3.40 57.10 54.49 3.13 57.83 52.47 3.27 57.47 53.48 2 0 7.12 -999 ? C1 EDO B 132 >VAL^B 42 5.90 54.28 54.84 5.98 53.05 56.68 5.94 53.66 55.76 3 0 8.29 -999 ? O1 EDO B 133 >ARG^B 43 9.79 53.85 48.86 12.34 52.47 47.86 11.06 53.16 48.36 2 0 -4.43 -999 ? O1 EDO B 134s >TYR^B 44 9.67 48.78 55.08 8.53 49.06 57.65 9.10 48.92 56.37 3 0 8.35 -999 ? O2 EDO B 133 >GLY.B 45 13.16 49.81 50.13 13.33 49.39 50.81 13.24 49.60 50.47 1 0 6.62 -999 ? O1 EDO B 134 >ILE.B 46 16.58 47.30 47.71 16.89 46.69 46.44 16.73 46.99 47.07 3 0 5.80 -999 ? O1 EDO B 131 >ALA.B 47 18.46 49.00 51.41 19.72 49.35 50.65 19.09 49.18 51.03 2 0 6.73 -999 ? O1 EDO B 131 >GLU.B 48 15.91 53.14 51.12 16.28 51.87 49.40 16.10 52.50 50.26 2 0 7.15 -999 ? C1 EDO B 134 >VAL^B 49 13.52 52.54 55.42 13.03 51.41 57.24 13.28 51.98 56.33 3 0 -4.67 -999 ? C2 EDO B 133s >GLN^B 50 12.86 56.37 52.89 13.12 55.34 51.08 12.99 55.86 51.99 2 0 8.02 -999 ? C1 EDO B 133 >HIS^B 51 9.31 55.78 59.25 9.88 53.92 60.02 9.59 54.85 59.63 3 0 -3.76 -999 ? O1 EDO B 133s >GLY~B 52 6.88 60.02 55.68 7.31 59.56 55.16 7.09 59.79 55.42 1 0 -3.68 -999 ? O2 EDO B 132s >GLY~B 53 6.43 61.50 52.20 6.97 61.65 52.76 6.70 61.57 52.48 1 0 -3.67 -999 ? O1 EDO B 132s >ALA~B 55 11.91 61.32 53.39 11.89 60.37 54.55 11.90 60.84 53.97 2 0 5.80 -999 ? O2 EDO B 132 >ILE~B 56 9.24 58.70 50.24 8.35 57.58 50.16 8.79 58.14 50.20 3 0 8.18 -999 ? O1 EDO B 132 >ARG~B 57 7.89 64.65 47.31 5.24 65.82 46.34 6.56 65.24 46.83 2 0 7.67 -999 ? O1 EDO B 132 >ALA~B 58 14.23 63.32 49.21 14.60 63.72 50.63 14.42 63.52 49.92 2 0 9.25 -999 ? O2 EDO B 132 >TRP~B 59 16.61 56.67 48.88 14.14 54.88 46.44 15.37 55.77 47.66 3 0 7.35 -999 ? O1 EDO B 134 >ARG~B 60 10.48 59.16 44.12 9.07 56.62 45.01 9.77 57.89 44.57 2 0 6.30 -999 ? O1 EDO B 134 >GLU~B 61 14.81 64.89 44.93 14.23 65.50 42.97 14.52 65.19 43.95 2 0 14.13 -999 ? O1 EDO B 132 >ARG~B 62 20.11 60.70 48.92 17.92 60.42 51.09 19.02 60.56 50.00 2 0 9.64 -999 ? C1 EDO B 133 >CYH~B 63 18.99 57.37 44.68 16.40 56.83 43.87 17.69 57.10 44.28 2 0 7.51 -999 ? C1 EDO B 134 >GLU.B 64 22.66 54.38 42.57 23.70 55.94 41.53 23.18 55.16 42.05 2 0 12.50 -999 ? C1 EDO B 131 >PRO.B 65 18.95 56.01 37.84 18.18 54.81 39.58 18.57 55.41 38.71 3 0 9.09 -999 ? C1 EDO B 134 >VAL.B 66 16.11 51.16 38.53 13.91 51.19 38.45 15.01 51.17 38.49 3 0 5.52 -999 ? C1 EDO B 134 >PRO.B 67 18.30 47.44 37.77 17.73 49.29 36.64 18.01 48.37 37.21 3 0 8.01 -999 ? C2 EDO B 134 >LYS.B 68 16.78 49.55 32.49 15.81 54.81 31.83 16.30 52.18 32.16 2 0 10.88 -999 ? O2 EDO B 129 >SER.B 69 16.66 45.74 32.11 18.61 44.89 33.30 17.63 45.32 32.70 2 0 -4.64 -999 ? C2 EDO B 130s >ARG.B 70 11.95 47.66 37.23 10.58 47.29 39.97 11.27 47.47 38.60 2 0 3.11 -999 ? O2 EDO B 134s >LYS^B 71 11.44 42.78 34.07 9.29 38.92 31.29 10.37 40.85 32.68 2 0 -5.28 -999 ? O1 EDO B 129s >LEU^B 72 7.08 42.79 36.09 6.97 44.69 37.11 7.02 43.74 36.60 3 0 -4.11 -999 ? O1 EDO B 129s >HIS^B 73 9.43 37.60 36.46 11.14 37.75 35.25 10.29 37.68 35.85 3 0 6.32 -999 ? C1 EDO B 130 >ARG^B 74 5.72 33.68 39.61 8.69 34.26 38.96 7.21 33.97 39.28 2 0 -5.11 -999 ? O1 EDO A 138s >THR^B 75 2.09 40.28 39.06 2.36 42.18 38.12 2.22 41.23 38.59 2 0 8.23 -999 ? O1 EDO B 129 >VAL^B 76 -1.01 39.94 41.23 -1.31 38.13 42.48 -1.16 39.03 41.85 3 0 10.21 -999 ? O1 EDO A 138 >VAL^B 77 -3.50 42.85 41.34 -3.65 44.55 40.00 -3.57 43.70 40.67 3 0 13.00 -999 ? C1 EDO A 132 >THR^B 78 -6.20 42.43 43.97 -6.12 40.67 45.24 -6.16 41.55 44.60 2 0 7.86 -999 ? C1 EDO A 132 >THR^B 79 -8.89 45.08 44.63 -9.54 45.60 42.60 -9.22 45.34 43.61 2 0 10.99 -999 ? O2 EDO A 132 >PHE^B 80 -9.55 44.33 49.00 -7.43 42.54 49.03 -8.49 43.44 49.01 3 0 8.02 -999 ? O2 EDO A 132 >GLY.B 81 -14.47 47.40 46.87 -13.75 47.29 46.45 -14.11 47.35 46.66 1 0 10.99 -999 ? O2 EDO A 132 >THR.B 82 -13.89 50.44 44.69 -15.84 51.42 44.68 -14.86 50.93 44.69 2 0 15.51 -999 ? O2 EDO A 132 >ASP.B 83 -11.68 53.22 47.62 -13.37 54.26 46.92 -12.53 53.74 47.27 2 0 17.68 -999 ? O2 EDO A 132 >PHE^B 84 -9.50 50.08 50.18 -10.84 51.70 52.04 -10.17 50.89 51.11 3 0 14.77 -999 ? O2 EDO A 132 >ALA^B 85 -5.98 47.41 46.36 -5.87 47.80 44.83 -5.92 47.61 45.59 2 0 13.49 -999 ? O2 EDO A 132 >THR^B 86 -2.71 45.59 46.66 -3.01 44.05 48.13 -2.86 44.82 47.40 2 0 12.17 -999 ? O2 EDO A 132 >VAL^B 87 -0.27 44.98 43.84 -0.37 46.11 41.95 -0.32 45.55 42.90 3 0 11.85 -999 ? O2 EDO B 134 >SER^B 88 2.40 42.40 44.37 1.13 41.60 46.31 1.76 42.00 45.34 2 0 11.37 -999 ? O1 EDO A 138 >THR^B 89 5.09 41.60 41.82 5.82 42.89 40.21 5.45 42.25 41.02 2 0 7.75 -999 ? O2 EDO B 129 >GLU^B 90 8.10 37.81 42.72 7.73 35.75 42.48 7.91 36.78 42.60 2 0 4.02 -999 ? O1 EDO A 138 >PHE^B 91 11.63 43.51 40.66 12.71 44.56 42.97 12.17 44.03 41.82 3 0 4.64 -999 ? O2 EDO B 134 >THR^B 92 14.55 40.54 37.85 14.02 38.63 36.97 14.29 39.59 37.41 2 0 -4.00 -999 ? O1 EDO B 130s >SER^B 93 17.24 42.51 36.00 18.28 43.99 37.66 17.76 43.25 36.83 2 0 6.25 -999 ? C2 EDO B 130 >ASP.B 94 21.26 42.57 33.24 20.04 41.84 31.67 20.65 42.20 32.45 2 0 -3.84 -999 ? C2 EDO B 130s >ALA.B 95 22.07 44.38 37.45 21.47 45.73 37.85 21.77 45.06 37.65 2 0 7.13 -999 ? O2 EDO B 131 >THR^B 96 21.62 41.65 40.14 20.09 41.89 41.63 20.86 41.77 40.88 2 0 -3.45 -999 ? O2 EDO B 131s >PRO^B 97 23.36 37.88 41.69 21.61 38.54 40.43 22.48 38.21 41.06 3 0 4.83 -999 ? O2 EDO B 131 >LEU^B 98 18.98 39.18 44.32 20.59 39.03 45.76 19.79 39.11 45.04 3 0 4.36 -999 ? O2 EDO B 131s >LEU^B 99 14.27 36.65 43.20 12.28 36.16 42.54 13.27 36.41 42.87 3 0 8.30 -999 ? O1 EDO A 138 >GLY^B 100 13.14 41.11 43.66 12.70 40.43 43.47 12.92 40.77 43.57 1 0 7.66 -999 ? O2 EDO B 134 >ARG^B 101 11.09 38.77 47.01 10.91 38.19 50.03 11.00 38.48 48.52 2 0 10.38 -999 ? C1 EDO A 138 >GLN^B 102 7.12 46.75 44.32 7.23 47.74 42.45 7.17 47.25 43.39 2 0 -4.02 -999 ? O2 EDO B 134s >MET?B 103 4.30 44.90 47.32 2.43 42.52 50.31 3.36 43.71 48.82 2 0 12.97 -999 ? O2 EDO B 134 >GLN^B 104 3.73 49.07 45.24 3.77 49.75 43.23 3.75 49.41 44.24 2 0 7.53 -999 ? O2 EDO B 134 >THR^B 105 -0.87 49.03 48.94 -1.46 48.60 50.97 -1.16 48.81 49.96 2 0 14.91 -999 ? O1 EDO B 134 >TRP^B 106 -1.09 49.71 44.55 -0.42 52.76 42.17 -0.76 51.23 43.36 3 0 12.19 -999 ? O1 EDO B 134 >ALA^B 107 -5.94 53.55 47.88 -5.86 53.94 49.38 -5.90 53.75 48.63 2 0 16.08 -999 ? O1 EDO B 132 >ARG^B 108 -11.37 56.61 44.06 -11.64 54.76 41.61 -11.50 55.68 42.84 2 0 19.29 -999 ? O2 EDO A 132 >LEU.B 109 -7.42 59.15 49.76 -5.88 58.12 50.93 -6.65 58.64 50.35 3 0 13.84 -999 ? O1 EDO B 132 >SER.B 110 -11.00 60.73 47.24 -9.81 62.78 46.78 -10.41 61.75 47.01 2 0 16.84 -999 ? O1 EDO B 132 >PRO.B 111 -14.52 61.04 44.67 -12.30 60.85 44.41 -13.41 60.95 44.54 3 0 21.27 -999 ? O1 EDO B 132 >ALA.B 112 -10.23 63.97 42.94 -10.43 65.31 43.58 -10.33 64.64 43.26 2 0 18.86 -999 ? O1 EDO B 132 >ASP.B 113 -6.80 61.94 45.83 -6.88 63.53 47.25 -6.84 62.74 46.54 2 0 13.95 -999 ? O1 EDO B 132 >GLY.B 114 -7.34 59.23 42.29 -7.07 59.31 43.08 -7.21 59.27 42.69 1 0 18.00 -999 ? O1 EDO B 132 >TRP^B 115 -7.35 54.44 40.78 -8.16 51.94 43.67 -7.75 53.19 42.22 3 0 18.25 -999 ? O2 EDO A 132 >LYS^B 116 -2.09 56.42 45.12 -2.42 61.47 43.91 -2.26 58.94 44.51 2 0 13.03 -999 ? O1 EDO B 132 >ILE^B 117 1.87 53.79 46.22 2.83 53.19 45.57 2.35 53.49 45.90 3 0 9.66 -999 ? O1 EDO B 134 >VAL^B 118 0.01 54.51 50.49 -2.07 54.09 50.93 -1.03 54.30 50.71 3 0 12.48 -999 ? C1 EDO B 132 >ALA^B 119 2.63 51.98 51.53 2.04 51.17 52.75 2.34 51.58 52.14 2 0 12.95 -999 ? O1 EDO B 134 >ALA^B 120 5.35 49.95 49.70 5.84 50.64 48.39 5.60 50.29 49.04 2 0 7.21 -999 ? O1 EDO B 134 >HIS^B 121 8.38 45.46 52.33 9.66 44.30 53.51 9.02 44.88 52.92 3 0 10.95 -999 ? O2 EDO B 134 >VAL^B 122 10.61 46.17 48.16 10.95 47.46 46.36 10.78 46.81 47.26 3 0 4.78 -999 ? O2 EDO B 134 >SER^B 123 13.27 43.49 48.84 12.00 41.63 49.81 12.63 42.56 49.32 2 0 9.82 -999 ? O2 EDO B 134 >LEU^B 124 17.07 41.85 46.54 17.17 43.20 44.85 17.12 42.52 45.70 3 0 5.20 -999 ? C1 EDO B 131 >ILE^B 125 15.20 36.75 48.62 13.86 36.39 48.80 14.53 36.57 48.71 3 0 10.71 -999 ? C1 EDO A 138 >ALA.B 126 18.31 34.63 46.42 18.90 33.54 47.21 18.60 34.09 46.81 2 0 9.96 -999 ? O2 EDO B 131 >MET?B 127 16.64 33.07 43.44 15.71 34.71 40.14 16.17 33.89 41.79 2 0 7.51 -999 ? O1 EDO B 130 >PRO.B 128 13.14 30.84 42.37 14.94 30.48 43.70 14.04 30.66 43.04 3 0 7.23 -999 ? C1 EDO A 138