REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 08-DEC-08 3FGY COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA XENOVORANS LB400; SOURCE 3 ORGANISM_TAXID: 266265; SOURCE 4 GENE: BXENO_B1893, BXE_B1094, YP_554211.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 17 8 HET MSE A 63 13 HET MSE B 1 8 HET MSE B 17 13 HET MSE B 63 13 HET UNL A 135 6 HET PEG A 136 7 HET UNL B 135 6 HET PEG B 136 7 SITE 1 AC1 7 TRP A 41 ILE A 66 ASP A 100 PHE A 104 SITE 1 AC2 7 TRP A 35 LEU A 57 ALA A 60 GLU A 118 SITE 1 AC3 10 TRP B 41 VAL B 64 ILE B 66 PHE B 98 SITE 1 AC4 6 MSE B 17 LEU B 57 ALA B 60 GLU B 118 >GLY.A 0 25.05 60.66 35.27 25.19 61.23 35.89 25.12 60.94 35.58 1 0 27.45 -999 ? O5 UNL B 135 >MET?A 1 28.36 59.60 36.86 28.82 55.21 36.67 28.59 57.40 36.76 2 0 25.43 -999 ? O5 UNL A 135 >SER.A 2 31.59 61.19 35.61 33.82 62.10 35.77 32.70 61.65 35.69 2 0 26.37 -999 ? O5 UNL A 135 >THR~A 3 33.35 58.97 32.99 32.11 59.26 31.27 32.73 59.12 32.13 2 0 22.01 -999 ? O5 UNL A 135 >GLN~A 4 36.09 63.14 33.57 36.01 63.79 31.56 36.05 63.47 32.57 2 0 24.16 -999 ? O5 UNL A 135 >GLU~A 5 37.76 59.11 37.65 35.82 60.05 37.66 36.79 59.58 37.65 2 0 26.11 -999 ? O5 UNL A 135 >ASN~A 6 35.43 54.79 33.05 34.40 54.14 34.76 34.91 54.46 33.91 2 0 21.11 -999 ? O2 PEG A 136 >VAL~A 7 38.23 56.56 30.05 37.60 58.01 28.54 37.92 57.28 29.29 3 0 17.59 -999 ? O5 UNL A 135 >GLN~A 8 43.59 57.97 32.96 44.58 58.66 31.20 44.09 58.32 32.08 2 0 18.97 -999 ? O1 PEG A 136 >ILE~A 9 40.52 52.69 33.71 40.02 52.09 34.84 40.27 52.39 34.28 3 0 17.57 -999 ? C1 PEG A 136 >VAL~A 10 40.72 52.16 29.33 38.88 51.82 28.23 39.80 51.99 28.78 3 0 13.81 -999 ? O2 PEG A 136 >LYS~A 11 43.53 54.35 27.94 41.55 60.22 26.35 42.54 57.29 27.14 2 0 17.65 -999 ? O5 UNL A 135 >ASP~A 12 45.65 52.87 32.16 45.95 54.79 32.97 45.80 53.83 32.57 2 0 17.08 -999 ? O1 PEG A 136 >PHE~A 13 42.89 47.56 28.95 42.34 44.94 28.22 42.62 46.25 28.58 3 0 9.14 -999 ? C1 PEG A 136 >PHE~A 14 43.85 50.42 24.69 41.12 49.93 24.30 42.49 50.18 24.50 3 0 9.26 -999 ? O1 PEG A 136 >ALA~A 15 48.91 51.80 27.46 48.84 52.88 28.54 48.88 52.34 28.00 2 0 12.70 -999 ? O1 PEG A 136 >ALA~A 16 50.17 48.71 29.30 49.53 48.13 30.55 49.85 48.42 29.92 2 0 11.47 -999 ? O1 PEG A 136 >MET?A 17 49.25 46.73 26.18 45.80 45.47 24.25 47.53 46.10 25.22 2 0 4.43 -999 ? C1 PEG A 136 >GLY~A 18 51.47 48.52 23.64 51.68 48.40 24.43 51.58 48.46 24.04 1 0 7.57 -999 ? O1 PEG A 136 >GLY~A 20 53.91 45.39 27.00 53.90 46.03 27.55 53.91 45.71 27.28 1 0 9.70 -999 ? O1 PEG A 136 >ASP~A 21 53.25 47.66 31.20 53.65 47.90 33.28 53.45 47.78 32.24 2 0 15.14 -999 ? O1 PEG A 136 >GLY~A 24 50.49 47.09 34.53 50.24 46.36 34.24 50.36 46.73 34.38 1 0 14.86 -999 ? C1 PEG A 136 >LEU~A 25 48.36 44.90 30.76 47.14 44.27 29.08 47.75 44.58 29.92 3 0 9.21 -999 ? C1 PEG A 136 >LEU~A 26 47.45 41.95 34.98 47.68 40.11 33.83 47.57 41.03 34.41 3 0 13.42 -999 ? C1 PEG A 136 >ALA~A 27 46.82 45.98 37.14 47.99 46.94 37.39 47.40 46.46 37.27 2 0 16.99 -999 ? C1 PEG A 136 >VAL~A 28 43.87 47.57 35.30 44.79 49.02 33.91 44.33 48.30 34.60 3 0 14.85 -999 ? C1 PEG A 136 >SER^A 29 42.23 44.19 34.45 43.40 43.80 32.36 42.82 43.99 33.40 2 0 11.66 -999 ? C1 PEG A 136 >ALA^A 30 39.58 42.52 36.63 38.09 42.56 36.45 38.84 42.54 36.54 2 0 16.75 -999 ? O2 PEG A 136 >ASP^A 32 36.05 37.63 36.88 35.34 39.52 37.58 35.70 38.58 37.23 2 0 18.97 -999 ? O2 PEG A 136 >ILE^A 33 39.29 40.61 32.56 40.29 41.07 31.72 39.79 40.84 32.14 3 0 12.11 -999 ? O2 PEG A 136 >GLU^A 34 34.49 36.88 31.08 32.77 35.62 30.74 33.63 36.25 30.91 2 0 15.77 -999 ? C3 PEG A 136 >TRP^A 35 38.53 40.72 23.82 42.02 42.37 24.40 40.27 41.55 24.11 3 0 -4.94 -999 ? O2 PEG A 136s >ILE^A 36 33.33 38.43 23.79 31.99 37.96 24.08 32.66 38.20 23.93 3 0 11.27 -999 ? O6 UNL A 135 >ILE^A 37 37.60 37.85 19.83 38.97 38.35 19.49 38.29 38.10 19.66 3 0 5.32 -999 ? O6 UNL A 135 >PRO.A 38 33.29 39.41 16.73 34.03 37.52 17.73 33.66 38.47 17.23 3 0 7.78 -999 ? O6 UNL A 135 >GLY.A 39 34.03 35.28 14.00 34.13 34.84 14.66 34.08 35.06 14.33 1 0 9.83 -999 ? O6 UNL A 135 >GLU.A 40 33.93 31.13 12.25 32.89 29.89 10.95 33.41 30.51 11.60 2 0 15.54 -999 ? O6 UNL A 135 >TRP.A 41 38.26 35.80 14.13 41.08 38.38 15.00 39.67 37.09 14.57 3 0 -5.52 -999 ? O6 UNL A 135s >PRO.A 42 44.06 32.32 13.52 42.25 32.50 14.81 43.15 32.41 14.16 3 0 9.44 -999 ? O1 UNL A 135 >LEU.A 43 42.22 36.30 17.99 44.36 36.75 17.97 43.29 36.52 17.98 3 0 4.70 -999 ? C3 PEG A 136 >ALA.A 44 37.97 34.17 18.09 37.12 33.60 16.96 37.54 33.88 17.52 2 0 9.10 -999 ? O6 UNL A 135 >GLY^A 45 36.36 33.08 21.33 36.50 33.92 21.31 36.43 33.50 21.32 1 0 10.28 -999 ? C3 PEG A 136 >THR^A 46 35.84 34.25 24.88 33.94 34.61 25.86 34.89 34.43 25.37 2 0 12.48 -999 ? C3 PEG A 136 >HIS^A 47 40.35 35.20 24.63 40.69 34.55 22.66 40.52 34.87 23.65 3 0 7.41 -999 ? C3 PEG A 136 >ARG^A 48 35.39 32.67 31.29 33.80 31.35 29.09 34.60 32.01 30.19 2 0 16.05 -999 ? C3 PEG A 136 >GLY~A 49 40.95 35.68 33.31 41.12 35.90 32.55 41.04 35.79 32.93 1 0 14.14 -999 ? O2 PEG A 136 >HIS~A 50 44.70 38.59 35.41 44.13 40.32 36.45 44.41 39.46 35.93 3 0 15.18 -999 ? C1 PEG A 136 >ALA~A 51 46.24 33.89 32.07 46.22 32.48 32.64 46.23 33.19 32.35 2 0 15.08 -999 ? O2 PEG A 136 >ALA~A 52 43.89 33.83 29.06 42.40 33.57 29.10 43.14 33.70 29.08 2 0 11.60 -999 ? O2 PEG A 136 >LEU~A 53 43.97 38.71 29.31 41.83 39.21 29.32 42.90 38.96 29.31 3 0 8.97 -999 ? O2 PEG A 136 >ALA~A 54 48.23 37.00 28.49 49.03 36.42 29.65 48.63 36.71 29.07 2 0 10.77 -999 ? C1 PEG A 136 >ALA~A 55 47.86 34.06 26.10 47.05 32.80 26.43 47.45 33.43 26.26 2 0 10.84 -999 ? O2 PEG A 136 >LEU~A 56 44.35 36.83 24.23 42.95 37.85 22.89 43.65 37.34 23.56 3 0 5.02 -999 ? C3 PEG A 136 >LEU~A 57 48.51 39.91 24.78 47.12 41.57 25.30 47.82 40.74 25.04 3 0 -4.54 -999 ? C1 PEG A 136s >GLN~A 58 52.64 34.53 23.38 54.39 35.66 23.05 53.52 35.10 23.22 2 0 10.77 -999 ? C1 PEG A 136 >LYS~A 59 49.01 34.64 20.26 44.61 30.39 18.89 46.81 32.52 19.58 2 0 10.56 -999 ? C3 PEG A 136 >ALA~A 60 48.02 37.95 18.57 47.30 39.10 19.22 47.66 38.53 18.90 2 0 -3.68 -999 ? C2 PEG A 136s >SER~A 61 51.73 39.01 18.45 53.15 37.93 20.12 52.44 38.47 19.28 2 0 8.06 -999 ? O1 PEG A 136 >GLU~A 62 53.45 34.23 18.67 53.22 32.55 19.92 53.34 33.39 19.30 2 0 12.13 -999 ? C1 PEG A 136 >MET?A 63 49.71 35.67 14.23 45.51 35.85 14.23 47.61 35.76 14.23 2 0 6.27 -999 ? O1 UNL A 135 >VAL^A 64 49.11 39.23 13.05 47.23 40.32 13.44 48.17 39.77 13.25 3 0 5.38 -999 ? O1 UNL A 135 >GLU^A 65 53.01 41.84 11.29 54.07 41.64 9.47 53.54 41.74 10.38 2 0 12.03 -999 ? O1 UNL A 135 >ILE^A 66 47.45 45.06 14.52 46.00 44.83 14.04 46.72 44.95 14.28 3 0 -4.61 -999 ? O1 UNL A 135s >SER~A 67 48.60 49.09 12.90 50.12 50.78 12.21 49.36 49.94 12.55 2 0 10.73 -999 ? O3 UNL A 135 >TYR~A 68 45.77 50.57 16.03 45.52 47.99 17.14 45.64 49.28 16.59 3 0 5.92 -999 ? O5 UNL A 135 >PRO~A 69 45.32 53.71 10.00 46.57 54.23 11.84 45.94 53.97 10.92 3 0 10.81 -999 ? O3 UNL A 135 >GLU~A 70 44.12 58.46 11.51 42.58 59.32 10.33 43.35 58.89 10.92 2 0 15.25 -999 ? O3 UNL A 135 >PRO~A 71 44.71 59.76 17.31 44.14 57.70 16.68 44.42 58.73 17.00 3 0 13.65 -999 ? O5 UNL A 135 >PRO~A 72 41.85 54.81 20.14 41.35 56.11 18.38 41.60 55.46 19.26 3 0 10.31 -999 ? O5 UNL A 135 >GLU^A 73 35.17 58.63 19.24 33.46 58.57 17.97 34.31 58.60 18.61 2 0 15.19 -999 ? O5 UNL A 135 >PHE^A 74 38.40 56.73 24.26 40.84 55.47 23.99 39.62 56.10 24.13 3 0 13.07 -999 ? O5 UNL A 135 >VAL^A 75 32.45 57.33 23.80 31.01 57.53 22.20 31.73 57.43 23.00 3 0 16.45 -999 ? O5 UNL A 135 >ALA^A 76 31.71 56.92 27.51 32.93 57.38 28.38 32.32 57.15 27.95 2 0 18.60 -999 ? O5 UNL A 135 >GLN^A 77 26.05 57.49 29.31 24.38 57.86 28.04 25.22 57.68 28.67 2 0 19.99 -999 ? O5 UNL B 135 >GLY~A 78 27.88 55.22 32.92 28.60 55.29 32.49 28.24 55.26 32.71 1 0 23.13 -999 ? O5 UNL A 135 >GLU~A 79 29.13 51.26 35.53 28.52 49.51 36.52 28.83 50.39 36.03 2 0 23.43 -999 ? O2 PEG A 136 >ARG^A 80 28.72 49.25 29.17 28.98 47.26 26.82 28.85 48.25 27.99 2 0 15.93 -999 ? O5 UNL A 135 >VAL^A 81 33.46 53.00 27.34 35.31 53.86 28.15 34.38 53.43 27.75 3 0 15.22 -999 ? O5 UNL A 135 >LEU^A 82 31.74 52.31 22.94 30.03 51.05 23.49 30.89 51.68 23.21 3 0 13.63 -999 ? O5 UNL A 135 >VAL^A 83 36.29 52.59 21.70 38.24 52.32 22.66 37.26 52.45 22.18 3 0 9.69 -999 ? O5 UNL A 135 >VAL^A 84 35.80 53.27 17.97 33.91 54.14 17.31 34.85 53.70 17.64 3 0 10.35 -999 ? O5 UNL A 135 >GLY^A 85 38.73 52.78 15.63 38.15 52.33 15.32 38.44 52.55 15.47 1 0 7.72 -999 ? O5 UNL A 135 >PHE^A 86 40.51 52.16 9.98 41.34 51.36 7.45 40.92 51.76 8.72 3 0 8.77 -999 ? O3 UNL A 135 >ALA^A 87 43.18 49.14 11.82 43.24 47.90 12.76 43.21 48.52 12.29 2 0 3.92 -999 ? O3 UNL A 135 >THR^A 88 45.21 47.87 8.95 46.06 49.62 8.02 45.64 48.75 8.49 2 0 8.79 -999 ? O3 UNL A 135 >GLY^A 89 46.99 44.55 9.22 46.80 44.60 8.46 46.89 44.57 8.84 1 0 6.93 -999 ? O3 UNL A 135 >ARG^A 90 51.63 41.44 5.25 54.52 42.59 5.34 53.07 42.02 5.30 2 0 14.95 -999 ? O2 UNL A 135 >VAL^A 91 48.33 37.91 8.73 46.51 36.68 8.85 47.42 37.29 8.79 3 0 9.00 -999 ? O1 UNL A 135 >LYS~A 92 51.76 36.38 9.17 55.30 39.52 12.69 53.53 37.95 10.93 2 0 11.90 -999 ? O1 PEG A 136 >SER~A 93 50.95 32.77 8.10 48.72 32.15 8.84 49.83 32.46 8.47 2 0 12.77 -999 ? O1 UNL A 135 >THR~A 94 49.03 33.63 4.96 47.00 33.90 5.65 48.01 33.77 5.30 2 0 12.96 -999 ? O2 UNL A 135 >ASN~A 95 51.72 36.76 3.05 53.14 38.35 2.74 52.43 37.56 2.89 2 0 16.19 -999 ? O2 UNL A 135 >ARG~A 96 44.81 35.44 2.59 43.87 32.67 1.69 44.34 34.06 2.14 2 0 15.94 -999 ? O2 UNL A 135 >THR^A 97 46.34 41.99 4.27 47.39 43.07 2.69 46.86 42.53 3.48 2 0 12.37 -999 ? O3 UNL A 135 >PHE^A 98 43.08 42.48 8.01 44.27 42.36 10.51 43.68 42.42 9.26 3 0 4.97 -999 ? O2 UNL A 135 >GLU^A 99 39.91 47.91 5.40 39.51 49.67 4.30 39.71 48.79 4.85 2 0 10.79 -999 ? O3 UNL A 135 >ASP^A 100 39.60 45.64 10.98 38.05 44.72 12.16 38.83 45.18 11.57 2 0 -3.77 -999 ? O3 UNL A 135s >ASP^A 101 35.53 49.97 10.47 36.32 51.56 9.34 35.92 50.76 9.90 2 0 9.78 -999 ? O3 UNL A 135 >TRP^A 102 39.56 48.28 14.53 39.95 50.27 17.93 39.75 49.28 16.23 3 0 4.02 -999 ? O5 UNL A 135 >VAL^A 103 34.37 48.89 18.10 32.46 49.96 18.37 33.41 49.42 18.23 3 0 8.77 -999 ? O5 UNL A 135 >PHE^A 104 37.96 46.86 21.29 39.84 45.31 19.92 38.90 46.09 20.61 3 0 -4.59 -999 ? O5 UNL A 135s >ALA^A 105 32.64 47.82 23.97 31.26 47.27 23.64 31.95 47.55 23.80 2 0 12.21 -999 ? O5 UNL A 135 >ILE^A 106 35.52 48.59 27.50 36.96 48.52 27.50 36.24 48.56 27.50 3 0 12.30 -999 ? O5 UNL A 135 >THR^A 107 32.63 47.82 30.94 30.78 46.86 31.52 31.71 47.34 31.23 2 0 17.79 -999 ? O2 PEG A 136 >VAL^A 108 34.69 49.25 33.79 36.21 50.78 33.54 35.45 50.02 33.67 3 0 17.61 -999 ? O2 PEG A 136 >ARG^A 109 30.95 45.99 36.93 28.69 44.51 35.46 29.82 45.25 36.20 2 0 21.37 -999 ? O2 PEG A 136 >SER~A 111 38.49 50.92 38.42 38.61 52.48 40.26 38.55 51.70 39.34 2 0 22.93 -999 ? C1 PEG A 136 >LYS^A 112 39.19 47.71 36.47 43.60 45.66 39.60 41.39 46.68 38.03 2 0 18.94 -999 ? C1 PEG A 136 >VAL^A 113 38.28 46.63 32.95 39.07 46.96 30.96 38.67 46.79 31.96 3 0 13.43 -999 ? O2 PEG A 136 >THR^A 114 35.77 43.81 33.49 34.34 44.81 34.81 35.06 44.31 34.15 2 0 17.30 -999 ? O2 PEG A 136 >SER^A 115 34.20 43.00 30.08 32.24 42.20 31.28 33.22 42.60 30.68 2 0 15.72 -999 ? C3 PEG A 136 >ILE^A 116 36.78 43.54 26.21 38.08 43.99 25.99 37.43 43.77 26.10 3 0 8.69 -999 ? O2 PEG A 136 >ARG^A 117 29.76 41.95 22.13 29.08 38.94 22.10 29.42 40.44 22.12 2 0 13.00 -999 ? O6 UNL A 135 >GLU^A 118 37.24 42.73 20.31 39.04 42.18 19.31 38.14 42.46 19.81 2 0 2.87 -999 ? O6 UNL A 135s >TYR^A 119 30.65 44.97 18.22 28.96 44.54 20.43 29.81 44.76 19.32 3 0 10.58 -999 ? O5 UNL B 135 >ILE~A 120 36.12 42.86 14.28 36.83 42.03 15.24 36.48 42.45 14.76 3 0 4.31 -999 ? O4 UNL A 135 >ASP~A 121 35.49 43.46 9.00 34.66 43.11 7.08 35.07 43.29 8.04 2 0 9.53 -999 ? O3 UNL A 135 >THR~A 122 34.58 38.96 10.80 32.86 38.60 12.12 33.72 38.78 11.46 2 0 9.50 -999 ? O4 UNL A 135 >LEU~A 123 33.24 38.63 6.10 32.83 37.67 4.17 33.03 38.15 5.13 3 0 13.28 -999 ? O4 UNL A 135 >ALA~A 124 37.48 39.96 6.29 37.70 41.47 6.51 37.59 40.71 6.40 2 0 8.53 -999 ? O3 UNL A 135 >LEU~A 125 39.12 38.60 10.67 38.97 40.66 11.40 39.04 39.63 11.04 3 0 5.40 -999 ? O2 UNL A 135 >ALA~A 126 38.15 34.84 8.26 36.70 34.36 8.16 37.42 34.60 8.21 2 0 11.63 -999 ? O2 UNL A 135 >ARG~A 127 36.80 37.21 2.45 34.44 38.09 0.70 35.62 37.65 1.58 2 0 15.98 -999 ? O3 UNL A 135 >ALA~A 128 42.67 36.82 5.66 42.87 38.15 6.36 42.77 37.48 6.01 2 0 8.91 -999 ? O2 UNL A 135 >THR~A 129 43.37 33.93 8.07 42.38 34.57 9.90 42.88 34.25 8.98 2 0 9.05 -999 ? O2 UNL A 135 >ASN~A 130 43.29 30.50 5.26 42.95 29.03 3.78 43.12 29.76 4.52 2 0 17.04 -999 ? O2 UNL A 135 >PHE~A 131 37.40 30.73 6.51 35.99 32.37 4.73 36.70 31.55 5.62 3 0 15.03 -999 ? O2 UNL A 135 >ASN~A 132 43.16 29.69 10.91 44.45 28.39 12.04 43.81 29.04 11.47 2 0 13.83 -999 ? O1 UNL A 135 >ALA~A 133 39.49 28.88 13.98 38.22 28.02 14.05 38.85 28.45 14.02 2 0 14.47 -999 ? O6 UNL A 135 >THR~A 134 42.68 27.62 15.79 43.37 25.57 15.72 43.03 26.59 15.76 2 0 15.79 -999 ? C3 PEG A 136 >GLY~B 0 21.13 70.45 19.96 21.56 69.86 19.50 21.34 70.15 19.73 1 0 24.92 -999 ? C1 PEG B 136 >MET?B 1 24.02 69.28 22.13 26.69 70.28 20.47 25.35 69.78 21.30 2 0 26.42 -999 ? C2 PEG B 136 >SER~B 2 21.95 67.34 24.69 19.97 66.53 25.88 20.96 66.93 25.28 2 0 25.02 -999 ? C1 PEG B 136 >THR~B 3 22.95 63.67 24.88 24.47 62.61 25.93 23.71 63.14 25.41 2 0 22.02 -999 ? O5 UNL B 135 >GLN~B 4 18.45 64.29 27.61 16.47 64.98 27.20 17.46 64.63 27.40 2 0 24.66 -999 ? C1 PEG B 136 >GLU~B 5 17.05 66.88 24.07 17.06 68.97 24.00 17.05 67.92 24.04 2 0 25.41 -999 ? C1 PEG B 136 >ASN~B 6 21.61 63.47 20.37 21.93 65.50 19.79 21.77 64.49 20.08 2 0 20.86 -999 ? C1 PEG B 136 >VAL~B 7 19.39 59.65 21.82 19.90 58.39 23.55 19.65 59.02 22.69 3 0 17.07 -999 ? O5 UNL B 135 >GLN~B 8 13.33 61.17 22.03 12.68 59.21 22.51 13.00 60.19 22.27 2 0 17.79 -999 ? C1 PEG B 136 >ILE~B 9 17.26 62.70 17.29 17.54 63.91 16.68 17.40 63.30 16.99 3 0 16.81 -999 ? C1 PEG B 136 >VAL~B 10 17.94 58.26 17.11 19.96 57.43 17.31 18.95 57.85 17.21 3 0 12.75 -999 ? C1 PEG B 136 >LYS~B 11 14.97 56.44 18.71 15.44 55.56 24.96 15.21 56.00 21.84 2 0 16.99 -999 ? O5 UNL B 135 >ASP~B 12 12.47 60.06 16.62 11.63 60.82 18.44 12.05 60.44 17.53 2 0 16.29 -999 ? C1 PEG B 136 >PHE~B 13 16.83 57.40 12.14 18.25 56.49 9.92 17.54 56.95 11.03 3 0 8.61 -999 ? C1 PEG B 136 >PHE~B 14 16.72 53.00 14.45 19.36 52.87 13.48 18.04 52.93 13.96 3 0 6.96 -999 ? C1 PEG B 136 >ALA~B 15 10.65 54.17 15.21 10.07 54.97 16.34 10.36 54.57 15.77 2 0 11.79 -999 ? C1 PEG B 136 >ALA~B 16 9.77 56.00 11.96 10.31 57.35 11.42 10.04 56.67 11.69 2 0 10.95 -999 ? C1 PEG B 136 >MET?B 17 11.34 53.17 9.99 15.36 52.03 10.53 13.35 52.60 10.26 2 0 -3.96 -999 ? C1 PEG B 136s >GLY~B 18 9.46 50.65 12.21 9.20 51.28 11.72 9.33 50.96 11.97 1 0 8.01 -999 ? O1 PEG B 136 >ARG~B 19 4.76 55.16 13.62 7.08 57.19 13.90 5.92 56.18 13.76 2 0 13.69 -999 ? C1 PEG B 136 >GLY~B 20 7.28 52.69 7.66 7.00 53.24 8.24 7.14 52.96 7.95 1 0 9.77 -999 ? O1 PEG B 136 >ASP~B 21 6.54 57.08 9.50 6.09 59.14 9.37 6.32 58.11 9.44 2 0 14.72 -999 ? C1 PEG B 136 >LYS~B 22 8.71 57.58 5.10 6.73 54.16 0.24 7.72 55.87 2.67 2 0 13.53 -999 ? O1 PEG B 136 >GLY~B 24 8.81 61.12 9.47 9.26 60.81 8.85 9.03 60.96 9.16 1 0 14.58 -999 ? C1 PEG B 136 >LEU~B 25 12.11 57.91 8.00 13.86 56.61 7.92 12.99 57.26 7.96 3 0 9.23 -999 ? C1 PEG B 136 >LEU~B 26 12.72 62.09 4.93 13.17 60.71 3.31 12.94 61.40 4.12 3 0 13.89 -999 ? C1 PEG B 136 >ALA~B 27 12.23 64.62 8.76 10.86 64.69 9.44 11.55 64.65 9.10 2 0 16.93 -999 ? C1 PEG B 136 >VAL~B 28 14.96 63.46 11.16 13.84 62.25 12.67 14.40 62.85 11.91 3 0 14.64 -999 ? C1 PEG B 136 >SER^B 29 17.57 62.55 8.50 16.67 60.33 8.21 17.12 61.44 8.36 2 0 11.51 -999 ? C2 PEG B 136 >ALA^B 30 20.15 64.84 6.93 21.61 64.87 7.24 20.88 64.85 7.09 2 0 16.47 -999 ? C2 PEG B 136 >GLU^B 31 18.06 67.16 2.62 17.56 68.79 1.40 17.81 67.97 2.01 2 0 20.93 -999 ? C2 PEG B 136 >ASP^B 32 24.38 64.90 2.62 23.89 66.10 0.97 24.14 65.50 1.79 2 0 19.53 -999 ? C2 PEG B 136 >ILE^B 33 21.53 60.64 6.01 20.51 59.65 6.31 21.02 60.14 6.16 3 0 11.85 -999 ? C2 PEG B 136 >GLU^B 34 28.01 58.02 4.46 30.01 58.63 4.79 29.01 58.32 4.62 2 0 14.99 -999 ? C3 PEG B 136 >TRP^B 35 23.69 52.42 7.45 19.92 52.51 8.50 21.81 52.47 7.98 3 0 4.97 -999 ? C3 PEG B 136 >ILE^B 36 29.24 52.94 6.18 30.51 53.44 5.95 29.88 53.19 6.06 3 0 11.11 -999 ? C4 PEG B 136 >ILE^B 37 25.71 48.29 5.58 24.36 47.81 5.87 25.03 48.05 5.73 3 0 5.18 -999 ? C4 PEG B 136 >PRO~B 38 30.07 46.31 8.22 29.55 46.87 6.11 29.81 46.59 7.16 3 0 7.87 -999 ? O6 UNL B 135 >GLY~B 39 30.51 42.96 4.50 30.41 43.53 3.94 30.46 43.25 4.22 1 0 9.93 -999 ? O6 UNL B 135 >GLU~B 40 31.53 40.98 0.61 32.91 40.03 -0.63 32.22 40.51 -0.01 2 0 15.70 -999 ? O6 UNL B 135 >TRP~B 41 26.30 42.32 4.41 22.97 43.07 6.30 24.64 42.70 5.36 3 0 -5.64 -999 ? O6 UNL B 135s >PRO~B 42 21.71 40.19 -0.18 23.04 41.88 0.34 22.37 41.03 0.08 3 0 8.97 -999 ? O1 UNL B 135 >LEU~B 43 21.75 45.48 3.54 19.61 45.21 3.64 20.68 45.34 3.59 3 0 4.78 -999 ? C3 PEG B 136 >ALA~B 44 26.23 46.02 2.24 27.31 44.97 2.04 26.77 45.50 2.14 2 0 9.14 -999 ? O6 UNL B 135 >GLY^B 45 27.46 49.31 0.89 27.25 49.40 1.67 27.35 49.35 1.28 1 0 10.17 -999 ? C3 PEG B 136 >THR^B 46 27.55 53.05 1.41 29.37 54.17 1.80 28.46 53.61 1.60 2 0 12.73 -999 ? C3 PEG B 136 >HIS^B 47 23.03 52.32 1.81 23.05 50.26 1.43 23.04 51.29 1.62 3 0 7.52 -999 ? C3 PEG B 136 >ARG^B 48 26.94 60.83 0.39 28.97 58.58 -0.05 27.95 59.70 0.17 2 0 15.93 -999 ? C3 PEG B 136 >GLY~B 49 21.00 60.68 0.81 20.88 59.94 1.13 20.94 60.31 0.97 1 0 14.11 -999 ? C2 PEG B 136 >HIS~B 50 16.39 62.56 2.34 16.29 63.91 3.94 16.34 63.24 3.14 3 0 15.18 -999 ? C2 PEG B 136 >ALA~B 51 16.63 58.40 -1.94 17.04 58.78 -3.39 16.83 58.59 -2.66 2 0 14.98 -999 ? C2 PEG B 136 >ALA~B 52 19.24 55.90 -0.73 20.73 56.26 -0.49 19.99 56.08 -0.61 2 0 11.52 -999 ? C2 PEG B 136 >LEU~B 53 17.61 56.96 3.70 17.26 56.93 5.85 17.43 56.94 4.77 3 0 8.63 -999 ? C2 PEG B 136 >ALA~B 54 14.25 55.07 1.46 13.42 56.01 0.63 13.84 55.54 1.05 2 0 11.02 -999 ? C2 PEG B 136 >ALA~B 55 15.61 52.41 -0.89 16.57 52.61 -2.07 16.09 52.51 -1.48 2 0 10.64 -999 ? C2 PEG B 136 >LEU~B 56 18.68 51.35 2.78 20.04 50.32 4.08 19.36 50.84 3.43 3 0 5.07 -999 ? C2 PEG B 136 >LEU~B 57 13.86 51.64 4.83 14.71 52.33 6.72 14.29 51.99 5.77 3 0 -4.85 -999 ? C1 PEG B 136s >LYS~B 59 15.24 46.46 0.51 20.77 45.35 -2.52 18.01 45.90 -1.00 2 0 10.42 -999 ? C3 PEG B 136 >ALA~B 60 15.79 45.38 4.12 16.15 46.33 5.21 15.97 45.85 4.66 2 0 -3.22 -999 ? O1 PEG B 136s >SER~B 61 12.02 44.90 4.70 9.65 45.51 4.75 10.84 45.20 4.73 2 0 7.22 -999 ? O1 PEG B 136 >GLU~B 62 10.59 44.11 -0.04 8.72 43.20 0.42 9.66 43.65 0.19 2 0 11.28 -999 ? O1 PEG B 136 >MET?B 63 15.08 40.78 2.18 19.20 41.26 3.21 17.14 41.02 2.69 2 0 5.39 -999 ? O1 UNL B 135 >VAL^B 64 14.94 39.74 5.80 16.49 40.34 7.25 15.71 40.04 6.52 3 0 -5.08 -999 ? O1 UNL B 135s >GLU^B 65 11.05 37.67 9.99 10.08 35.81 9.81 10.56 36.74 9.90 2 0 11.91 -999 ? O1 UNL B 135 >ILE^B 66 15.30 41.89 11.64 16.51 42.68 11.46 15.91 42.29 11.55 3 0 -4.83 -999 ? O1 UNL B 135s >SER~B 67 13.79 40.31 15.62 12.76 39.04 17.40 13.27 39.68 16.51 2 0 10.82 -999 ? O3 UNL B 135 >TYR~B 68 15.83 44.04 17.28 16.42 45.04 14.76 16.12 44.54 16.02 3 0 6.09 -999 ? O5 UNL B 135 >PRO~B 69 16.69 38.30 20.75 15.26 40.00 21.11 15.97 39.15 20.93 3 0 11.18 -999 ? O3 UNL B 135 >GLU~B 70 17.24 40.88 25.57 18.84 40.62 26.94 18.04 40.75 26.26 2 0 14.89 -999 ? O5 UNL B 135 >PRO~B 71 14.14 46.28 25.41 15.74 45.65 23.95 14.94 45.97 24.68 3 0 13.39 -999 ? O5 UNL B 135 >PRO~B 72 17.79 49.32 21.16 18.39 47.72 22.60 18.09 48.52 21.88 3 0 10.10 -999 ? O5 UNL B 135 >GLU^B 73 23.58 49.79 26.29 25.46 48.98 26.69 24.52 49.38 26.49 2 0 14.84 -999 ? O5 UNL B 135 >PHE^B 74 20.35 54.20 23.14 18.31 53.56 21.34 19.33 53.88 22.24 3 0 12.94 -999 ? O5 UNL B 135 >VAL^B 75 25.96 54.69 24.97 27.63 53.45 25.60 26.79 54.07 25.29 3 0 16.19 -999 ? O5 UNL B 135 >ALA^B 76 26.00 58.34 24.05 24.57 58.74 23.72 25.28 58.54 23.88 2 0 17.68 -999 ? O5 UNL B 135 >GLN^B 77 30.20 61.74 25.70 32.24 61.10 25.40 31.22 61.42 25.55 2 0 19.97 -999 ? O5 UNL A 135 >GLY~B 78 26.51 64.78 22.96 26.32 63.99 22.74 26.42 64.38 22.85 1 0 22.67 -999 ? O5 UNL B 135 >GLU~B 79 25.58 66.64 18.42 25.87 68.09 16.93 25.73 67.36 17.67 2 0 22.76 -999 ? C2 PEG B 136 >ARG^B 80 29.84 60.05 17.35 30.62 57.76 15.47 30.23 58.90 16.41 2 0 15.81 -999 ? O6 UNL B 135 >VAL^B 81 25.06 58.00 19.82 22.94 58.48 20.02 24.00 58.24 19.92 3 0 15.11 -999 ? O5 UNL B 135 >LEU^B 82 27.63 54.00 20.40 29.46 54.93 19.62 28.54 54.46 20.01 3 0 13.75 -999 ? O5 UNL B 135 >VAL^B 83 23.52 51.74 19.78 21.56 52.24 18.92 22.54 51.99 19.35 3 0 9.48 -999 ? O5 UNL B 135 >VAL^B 84 24.48 48.21 21.00 26.20 48.01 22.35 25.34 48.11 21.68 3 0 10.04 -999 ? O5 UNL B 135 >GLY^B 85 22.18 45.29 20.34 22.89 45.07 20.04 22.54 45.18 20.19 1 0 7.43 -999 ? O5 UNL B 135 >PHE^B 86 21.60 39.34 19.81 21.48 36.70 18.95 21.54 38.02 19.38 3 0 8.84 -999 ? O3 UNL B 135 >ALA^B 87 19.32 40.50 16.31 19.30 41.31 15.00 19.31 40.91 15.65 2 0 4.06 -999 ? O3 UNL B 135 >THR^B 88 18.04 37.17 15.06 17.03 36.17 16.67 17.54 36.67 15.87 2 0 8.98 -999 ? O3 UNL B 135 >GLY^B 89 16.83 37.05 11.48 17.09 36.29 11.69 16.96 36.67 11.59 1 0 6.60 -999 ? O2 UNL B 135 >ARG^B 90 12.85 32.33 8.24 10.64 33.58 6.50 11.75 32.96 7.37 2 0 13.05 -999 ? O1 UNL B 135 >VAL^B 91 16.83 35.67 5.05 18.78 35.97 4.07 17.81 35.82 4.56 3 0 8.34 -999 ? O1 UNL B 135 >LYS~B 92 13.66 35.30 3.04 9.97 40.11 4.66 11.81 37.71 3.85 2 0 10.10 -999 ? O1 PEG B 136 >SER~B 93 15.43 34.31 -0.23 17.65 35.32 -0.52 16.54 34.81 -0.37 2 0 11.88 -999 ? O1 UNL B 135 >THR~B 94 17.58 31.57 1.38 19.45 32.57 1.91 18.52 32.07 1.64 2 0 12.33 -999 ? O1 UNL B 135 >ASN~B 95 14.35 29.61 3.94 12.88 29.02 5.40 13.61 29.31 4.67 2 0 15.80 -999 ? O1 UNL B 135 >THR^B 97 18.58 32.10 9.80 17.58 30.62 11.01 18.08 31.36 10.40 2 0 11.99 -999 ? O2 UNL B 135 >PHE^B 98 21.15 36.36 10.15 19.58 38.63 9.77 20.36 37.50 9.96 3 0 -4.65 -999 ? O2 UNL B 135s >GLU^B 99 21.35 33.98 16.01 21.47 32.87 17.79 21.41 33.43 16.90 2 0 11.21 -999 ? O3 UNL B 135 >ASP^B 100 23.80 39.93 13.75 25.17 41.43 13.20 24.49 40.68 13.48 2 0 -4.03 -999 ? O4 UNL B 135s >ASP^B 101 26.77 40.65 18.88 25.82 39.69 20.52 26.29 40.17 19.70 2 0 10.30 -999 ? O5 UNL B 135 >TRP^B 102 22.62 43.79 15.86 21.25 47.16 17.35 21.94 45.48 16.60 3 0 -3.70 -999 ? O5 UNL B 135s >VAL^B 103 26.85 48.28 17.14 28.46 49.05 18.49 27.65 48.67 17.82 3 0 8.71 -999 ? O5 UNL B 135 >PHE^B 104 23.25 50.66 14.04 21.96 49.10 12.15 22.60 49.88 13.09 3 0 -4.95 -999 ? O5 UNL B 135s >ALA^B 105 27.65 54.31 15.63 29.15 54.29 15.51 28.40 54.30 15.57 2 0 12.32 -999 ? O5 UNL B 135 >ILE^B 106 24.06 57.27 15.13 22.71 56.91 14.72 23.38 57.09 14.93 3 0 11.92 -999 ? C4 PEG B 136 >THR^B 107 26.37 61.08 14.52 28.26 61.95 14.05 27.31 61.52 14.29 2 0 17.30 -999 ? C4 PEG B 136 >VAL^B 108 23.56 63.60 14.86 21.70 63.23 16.02 22.63 63.41 15.44 3 0 17.12 -999 ? C2 PEG B 136 >ARG~B 109 27.54 66.43 12.56 28.81 66.13 15.36 28.18 66.28 13.96 2 0 21.54 -999 ? C4 PEG B 136 >SER~B 111 19.13 67.50 15.27 18.41 69.50 16.49 18.77 68.50 15.88 2 0 22.28 -999 ? C1 PEG B 136 >LYS^B 112 19.32 65.28 12.15 15.17 67.90 9.75 17.24 66.59 10.95 2 0 19.24 -999 ? C1 PEG B 136 >VAL^B 113 20.83 61.86 11.78 20.13 59.88 12.25 20.48 60.87 12.02 3 0 13.00 -999 ? C2 PEG B 136 >THR^B 114 23.88 62.49 9.58 24.62 64.30 10.54 24.25 63.40 10.06 2 0 17.11 -999 ? C2 PEG B 136 >SER^B 115 26.31 59.52 9.76 28.08 61.18 9.46 27.20 60.35 9.61 2 0 15.69 -999 ? C4 PEG B 136 >ILE^B 116 24.35 55.24 10.23 23.04 54.80 10.53 23.70 55.02 10.38 3 0 8.42 -999 ? C4 PEG B 136 >ARG^B 117 32.15 52.35 10.40 33.27 51.96 7.56 32.71 52.16 8.98 2 0 12.68 -999 ? O3 UNL A 135 >GLU^B 118 25.04 49.37 10.27 23.58 48.07 9.61 24.31 48.72 9.94 2 0 2.85 -999 ? O6 UNL B 135s >TYR^B 119 31.20 48.94 14.03 32.37 51.44 13.68 31.78 50.19 13.85 3 0 10.78 -999 ? O5 UNL A 135 >ILE~B 120 27.17 43.74 11.51 26.57 44.57 10.38 26.87 44.16 10.95 3 0 4.49 -999 ? O4 UNL B 135 >ASP~B 121 28.46 38.86 13.07 29.57 37.04 13.21 29.01 37.95 13.14 2 0 9.86 -999 ? O3 UNL B 135 >THR~B 122 29.84 40.15 8.51 31.34 41.69 8.21 30.59 40.92 8.36 2 0 9.59 -999 ? O4 UNL B 135 >LEU~B 123 31.91 35.76 9.17 32.81 33.89 8.59 32.36 34.83 8.88 3 0 13.25 -999 ? O4 UNL A 135 >ALA~B 124 27.53 35.35 9.82 27.02 35.66 11.20 27.27 35.51 10.51 2 0 8.69 -999 ? O3 UNL B 135 >LEU~B 125 25.58 39.15 7.42 25.09 40.20 9.29 25.33 39.67 8.36 3 0 5.44 -999 ? O2 UNL B 135 >ALA~B 126 27.54 36.38 4.44 29.04 36.50 4.29 28.29 36.44 4.36 2 0 11.52 -999 ? O2 UNL B 135 >ARG~B 127 29.12 30.50 7.33 31.96 30.26 8.44 30.54 30.38 7.88 2 0 16.31 -999 ? O3 UNL B 135 >ALA~B 128 23.16 33.38 5.69 22.53 34.31 6.72 22.84 33.84 6.20 2 0 8.65 -999 ? O2 UNL B 135 >THR~B 129 22.94 35.01 2.29 23.20 37.11 2.91 23.07 36.06 2.60 2 0 8.94 -999 ? O1 UNL B 135 >ASN~B 130 24.69 31.82 -0.37 23.51 30.48 0.80 24.10 31.15 0.21 2 0 15.06 -999 ? O2 UNL B 135