REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 01-OCT-08 3ER7 COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EXIGUOBACTERIUM SIBIRICUM 255-15; SOURCE 3 ORGANISM_TAXID: 262543; SOURCE 4 GENE: YP_001812677.1, EXIG_0174; 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 56 18 HET MSE A 67 13 HET MSE A 80 13 HET MSE B 56 13 HET MSE B 67 13 HET MSE B 80 13 HET MSE B 124 8 HET CL A 131 1 HET PEG A 132 5 HET PEG B 131 7 SSBOND 1 CYS A 87 CYS B 87 1555 1555 2.52 SITE 1 AC1 4 GLN A 62 HOH A 187 HOH A 201 GLN B 62 SITE 1 AC2 11 HOH A 192 HOH A 242 TYR B 10 PHE B 11 SITE 1 AC3 6 TYR A 10 PHE A 11 HIS A 66 TRP A 84 >THR~A 5 35.55 20.48 5.46 37.42 20.73 4.38 36.48 20.60 4.92 2 0 15.63 -999 ? O4 PEG A 132 >THR~A 6 35.45 18.36 8.67 34.82 16.29 8.39 35.13 17.33 8.53 2 0 13.96 -999 ? O4 PEG A 132 >LEU~A 7 40.29 17.86 8.10 40.93 15.76 8.24 40.61 16.81 8.17 3 0 10.43 -999 ? O4 PEG A 132 >ASP~A 8 38.99 23.05 7.31 40.35 22.76 5.79 39.67 22.91 6.55 2 0 13.55 -999 ? C4 PEG A 132 >ARG~A 9 33.04 22.09 10.05 30.67 21.95 12.00 31.85 22.02 11.02 2 0 16.33 -999 ? O4 PEG A 132 >TYR~A 10 40.25 18.69 14.49 41.55 17.53 16.68 40.90 18.11 15.59 3 0 -4.89 -999 ? O4 PEG A 132s >PHE~A 11 43.35 22.40 14.25 45.08 20.36 13.53 44.22 21.38 13.89 3 0 -4.92 -999 ? C4 PEG A 132s >ASP~A 12 38.44 26.92 14.96 39.99 28.08 14.06 39.22 27.50 14.51 2 0 11.83 -999 ? C3 PEG A 132 >LEU~A 13 35.40 22.55 16.63 33.45 22.80 15.75 34.42 22.68 16.19 3 0 12.21 -999 ? O4 PEG A 132 >PHE~A 14 40.67 20.46 20.19 41.78 18.82 22.16 41.23 19.64 21.17 3 0 6.02 -999 ? O4 PEG A 132 >ASP~A 15 40.65 26.37 20.48 42.60 25.78 19.91 41.63 26.08 20.19 2 0 7.94 -999 ? C3 PEG A 132 >ALA~A 16 36.31 26.64 21.42 35.43 26.99 20.21 35.87 26.82 20.81 2 0 13.94 -999 ? C3 PEG A 132 >SER.A 17 35.14 23.42 23.13 36.62 21.50 22.93 35.88 22.46 23.03 2 0 11.13 -999 ? O4 PEG A 132 >ARG.A 18 40.30 26.06 27.81 39.58 29.00 28.19 39.94 27.53 28.00 2 0 12.40 -999 ? CL CL A 131 >THR.A 19 34.39 27.02 27.05 35.66 28.70 26.69 35.02 27.86 26.87 2 0 16.19 -999 ? CL CL A 131 >ASP~A 20 31.35 27.03 23.69 29.41 27.49 23.01 30.38 27.26 23.35 2 0 19.68 -999 ? O4 PEG A 132 >GLU~A 21 27.05 23.54 26.16 26.22 23.71 28.16 26.63 23.63 27.16 2 0 22.85 -999 ? O4 PEG A 132 >LYS~A 22 27.92 23.60 21.53 23.04 27.58 21.14 25.48 25.59 21.33 2 0 24.82 -999 ? O4 PEG A 132 >ALA~A 23 31.47 23.63 20.16 32.58 24.65 20.52 32.03 24.14 20.34 2 0 15.02 -999 ? O4 PEG A 132 >PHE~A 24 32.45 18.74 24.00 33.19 16.21 24.89 32.82 17.48 24.45 3 0 14.40 -999 ? O4 PEG A 132 >ASP~A 25 27.63 19.07 20.78 27.06 18.62 22.77 27.34 18.85 21.78 2 0 19.13 -999 ? O4 PEG A 132 >ASP~A 26 30.22 21.43 16.52 28.37 22.51 16.40 29.30 21.97 16.46 2 0 17.79 -999 ? O4 PEG A 132 >LEU~A 27 34.56 19.04 18.71 36.68 18.71 18.94 35.62 18.88 18.82 3 0 9.98 -999 ? O4 PEG A 132 >ILE~A 28 31.53 14.85 19.73 32.35 14.34 20.31 31.94 14.60 20.02 3 0 13.99 -999 ? O4 PEG A 132 >SER~A 29 30.08 15.23 15.43 29.57 17.39 14.37 29.82 16.31 14.90 2 0 16.12 -999 ? O4 PEG A 132 >LEU~A 30 34.34 16.17 13.23 34.34 18.33 13.04 34.34 17.25 13.14 3 0 11.86 -999 ? O4 PEG A 132 >PHE^A 31 35.89 12.43 15.78 38.12 14.10 16.11 37.01 13.26 15.94 3 0 9.49 -999 ? O4 PEG A 132 >SER^A 32 33.15 8.19 13.25 33.52 5.94 12.39 33.33 7.06 12.82 2 0 17.28 -999 ? O4 PEG A 132 >ASP^A 33 30.84 5.28 16.43 29.41 6.53 17.34 30.12 5.90 16.89 2 0 19.36 -999 ? O4 PEG A 132 >GLU^A 34 33.79 2.01 13.69 33.82 0.71 15.37 33.81 1.36 14.53 2 0 20.45 -999 ? O4 PEG A 132 >ILE^A 35 37.51 7.92 16.11 38.15 8.42 16.18 37.83 8.17 16.14 3 0 12.03 -999 ? O4 PEG A 132 >THR^A 36 41.19 5.20 16.07 42.14 3.35 15.52 41.67 4.28 15.79 2 0 14.59 -999 ? O4 PEG A 132 >PHE^A 37 42.07 8.90 19.53 41.05 8.59 22.11 41.56 8.74 20.82 3 0 10.10 -999 ? O4 PEG A 132 >VAL^A 38 47.01 8.10 18.61 48.45 6.88 17.43 47.73 7.49 18.02 3 0 10.25 -999 ? O4 PEG A 132 >LEU^A 39 47.58 10.60 22.49 45.81 11.80 22.25 46.70 11.20 22.37 3 0 8.08 -999 ? O4 PEG A 132 >GLY.A 41 52.49 6.97 20.11 51.93 7.07 20.67 52.21 7.02 20.39 1 0 12.59 -999 ? C2 PEG A 132 >GLU^A 43 45.71 2.94 18.28 45.98 1.43 16.86 45.85 2.18 17.57 2 0 16.04 -999 ? O4 PEG A 132 >GLN^A 44 43.60 5.65 23.72 43.17 7.30 24.99 43.38 6.47 24.35 2 0 12.86 -999 ? O4 PEG A 132 >HIS^A 45 40.76 1.38 19.19 42.46 0.64 18.22 41.61 1.01 18.71 3 0 16.92 -999 ? O4 PEG A 132 >GLY~A 46 36.09 4.78 19.99 36.66 5.32 20.06 36.37 5.05 20.03 1 0 15.93 -999 ? O4 PEG A 132 >ILE~A 47 32.82 8.40 19.95 32.00 9.52 19.31 32.41 8.96 19.63 3 0 15.67 -999 ? O4 PEG A 132 >ASP~A 48 33.47 6.17 25.11 31.43 5.72 24.88 32.45 5.95 25.00 2 0 19.70 -999 ? O4 PEG A 132 >ALA~A 49 37.69 7.35 24.67 38.64 6.30 24.14 38.17 6.82 24.40 2 0 14.66 -999 ? O4 PEG A 132 >TRP~A 50 36.65 12.90 20.22 40.40 13.75 19.43 38.53 13.32 19.83 3 0 8.36 -999 ? O4 PEG A 132 >LYS~A 51 35.48 12.42 24.55 29.67 10.64 23.72 32.58 11.53 24.14 2 0 18.26 -999 ? O4 PEG A 132 >GLN~A 52 36.42 9.40 28.74 36.40 7.22 28.79 36.41 8.31 28.76 2 0 17.74 -999 ? O4 PEG A 132 >PHE~A 53 42.25 13.09 24.16 44.06 14.88 23.10 43.16 13.98 23.63 3 0 7.45 -999 ? O4 PEG A 132 >VAL~A 54 39.21 16.06 25.02 38.08 16.81 23.29 38.65 16.43 24.16 3 0 9.59 -999 ? O4 PEG A 132 >ARG~A 55 34.65 16.85 28.72 32.00 18.19 27.92 33.33 17.52 28.32 2 0 17.03 -999 ? O4 PEG A 132 >MET?A 56 41.22 15.75 30.04 44.74 15.22 29.36 42.98 15.49 29.70 2 0 10.84 -999 ? C2 PEG A 132 >VAL~A 57 42.90 18.39 27.88 43.45 18.67 25.78 43.17 18.53 26.83 3 0 8.77 -999 ? C2 PEG A 132 >PHE~A 58 39.22 21.49 27.37 39.31 21.73 24.60 39.27 21.61 25.98 3 0 11.21 -999 ? C3 PEG A 132 >THR~A 59 41.07 19.93 32.98 40.17 18.02 33.39 40.62 18.98 33.19 2 0 15.14 -999 ? CL CL A 131 >ALA~A 60 44.88 19.80 32.42 45.60 18.83 31.52 45.24 19.31 31.97 2 0 11.97 -999 ? C2 PEG A 132 >ASN^A 61 45.26 23.30 29.46 46.76 21.92 28.90 46.01 22.61 29.18 2 0 9.64 -999 ? C2 PEG A 132 >GLN^A 62 44.57 27.62 33.95 45.57 29.22 34.97 45.07 28.42 34.46 2 0 -3.55 -999 ? CL CL A 131s >ASP^A 63 44.31 29.24 28.09 43.47 30.41 26.53 43.89 29.82 27.31 2 0 11.81 -999 ? CL CL A 131 >ILE^A 64 44.73 24.75 24.85 44.75 23.50 24.42 44.74 24.12 24.63 3 0 7.98 -999 ? C2 PEG A 132 >LYS^A 65 45.31 27.49 21.21 42.57 30.91 17.79 43.94 29.20 19.50 2 0 12.34 -999 ? C3 PEG A 132 >HIS^A 66 45.17 23.24 18.76 44.95 21.87 20.33 45.06 22.56 19.54 3 0 -3.96 -999 ? C3 PEG A 132s >MET?A 67 47.11 26.90 14.72 48.29 30.80 15.24 47.70 28.85 14.98 2 0 11.87 -999 ? C3 PEG A 132 >TYR^A 68 45.25 23.97 10.76 42.91 24.55 9.35 44.08 24.26 10.06 3 0 9.47 -999 ? C4 PEG A 132 >ALA.A 69 49.26 25.19 8.27 50.65 24.59 7.93 49.95 24.90 8.10 2 0 11.83 -999 ? C4 PEG A 132 >GLY.A 70 46.76 23.29 6.13 47.31 22.76 6.47 47.03 23.03 6.30 1 0 12.00 -999 ? C4 PEG A 132 >TRP.A 71 43.20 20.16 7.80 44.37 17.11 9.97 43.79 18.63 8.88 3 0 8.59 -999 ? C4 PEG A 132 >VAL^A 72 47.56 18.26 2.47 49.39 19.47 2.70 48.47 18.87 2.58 3 0 14.61 -999 ? C4 PEG A 132 >PRO^A 73 47.21 15.74 -1.08 47.70 15.49 1.08 47.46 15.61 0.00 3 0 17.29 -999 ? C4 PEG A 132 >SER.A 74 50.33 12.48 2.71 49.47 11.90 4.87 49.90 12.19 3.79 2 0 14.10 -999 ? C4 PEG A 132 >THR.A 76 51.98 7.72 0.83 53.69 6.63 1.75 52.83 7.17 1.29 2 0 20.58 -999 ? C4 PEG A 132 >GLY.A 77 48.66 6.19 1.69 48.74 6.83 1.18 48.70 6.51 1.44 1 0 19.61 -999 ? O4 PEG A 132 >ASP.A 78 44.02 6.74 1.57 43.61 5.71 3.37 43.81 6.22 2.47 2 0 18.39 -999 ? O4 PEG A 132 >THR.A 79 45.76 10.07 4.58 47.12 9.06 5.93 46.44 9.57 5.26 2 0 14.32 -999 ? O4 PEG A 132 >MET?A 80 45.96 13.85 4.83 43.12 12.79 3.12 44.54 13.32 3.97 2 0 15.21 -999 ? O4 PEG A 132 >GLU.A 81 50.48 15.35 6.06 52.23 14.24 6.16 51.35 14.79 6.11 2 0 12.99 -999 ? C4 PEG A 132 >THR.A 82 48.93 19.14 8.60 47.55 20.47 9.62 48.24 19.80 9.11 2 0 7.81 -999 ? C4 PEG A 132 >ARG.A 83 54.60 20.15 10.09 56.30 19.93 12.65 55.45 20.04 11.37 2 0 9.99 -999 ? O2 PEG A 132 >TRP.A 84 49.40 19.11 14.53 51.41 19.16 17.90 50.40 19.13 16.21 3 0 -3.17 -999 ? O2 PEG A 132s >ALA.A 85 51.54 24.80 16.49 51.99 26.14 15.98 51.77 25.47 16.23 2 0 8.21 -999 ? O2 PEG A 132 >VAL.A 86 50.10 24.86 20.00 49.07 23.21 20.98 49.59 24.04 20.49 3 0 5.24 -999 ? C2 PEG A 132 >CSS.A 87 50.49 27.23 22.92 49.84 29.80 21.95 50.17 28.51 22.43 2 0 10.23 -999 ? C3 PEG B 131 >GLY.A 88 48.90 26.74 26.27 49.62 27.09 26.40 49.26 26.91 26.34 1 0 10.08 -999 ? C2 PEG A 132 >LYS.A 89 48.66 27.59 29.96 49.44 31.71 33.70 49.05 29.65 31.83 2 0 4.59 -999 ? CL CL A 131 >SER.A 90 48.65 24.62 32.32 49.61 23.01 33.86 49.13 23.81 33.09 2 0 8.80 -999 ? CL CL A 131 >ALA.A 91 46.22 24.32 35.24 45.63 23.01 35.76 45.92 23.67 35.50 2 0 8.04 -999 ? CL CL A 131 >ASP.A 92 50.47 24.09 37.71 51.97 23.90 36.21 51.22 24.00 36.96 2 0 8.26 -999 ? CL CL A 131 >GLY.A 93 49.88 28.47 35.67 50.23 27.83 35.33 50.06 28.15 35.50 1 0 3.85 -999 ? CL CL A 131 >SER.A 94 52.97 27.51 33.64 53.22 25.10 33.64 53.09 26.30 33.64 2 0 8.98 -999 ? CL CL A 131 >VAL^A 95 52.94 28.07 29.88 53.07 30.26 29.73 53.01 29.16 29.80 3 0 9.77 -999 ? CL CL A 131 >PHE^A 96 52.50 23.99 27.25 49.85 23.25 26.81 51.17 23.62 27.03 3 0 8.92 -999 ? C2 PEG A 132 >THR^A 97 54.37 25.32 23.31 55.75 26.87 22.70 55.06 26.09 23.00 2 0 9.91 -999 ? C4 PEG B 131 >GLN^A 98 54.15 19.74 21.31 53.03 18.22 22.31 53.59 18.98 21.81 2 0 5.14 -999 ? C2 PEG A 132 >ASP^A 99 56.25 22.20 16.61 56.68 24.22 17.07 56.46 23.21 16.84 2 0 9.87 -999 ? O2 PEG A 132 >GLY^A 100 54.01 18.63 15.33 53.65 19.25 14.95 53.83 18.94 15.14 1 0 6.62 -999 ? O2 PEG A 132 >THR^A 101 52.00 16.95 12.59 52.96 16.31 10.76 52.48 16.63 11.67 2 0 9.28 -999 ? C4 PEG A 132 >ASP^A 102 47.21 16.15 12.92 46.89 16.56 14.96 47.05 16.35 13.94 2 0 -2.77 -999 ? C4 PEG A 132s >ILE^A 103 48.76 11.42 10.09 49.64 11.32 10.10 49.20 11.37 10.09 3 0 10.21 -999 ? C4 PEG A 132 >ALA^A 104 44.11 11.84 9.50 43.16 13.03 9.68 43.64 12.44 9.59 2 0 9.18 -999 ? O4 PEG A 132 >ARG^A 105 42.10 5.63 6.58 44.90 5.04 7.86 43.50 5.33 7.22 2 0 15.67 -999 ? O4 PEG A 132 >LEU^A 106 37.94 11.35 5.64 38.04 13.43 6.24 37.99 12.39 5.94 3 0 14.56 -999 ? O4 PEG A 132 >ASN.A 107 34.97 6.65 6.96 33.31 7.81 7.78 34.14 7.23 7.37 2 0 18.21 -999 ? O4 PEG A 132 >ALA.A 108 33.76 7.22 2.80 33.19 5.96 2.14 33.47 6.59 2.47 2 0 22.68 -999 ? O4 PEG A 132 >ASP.A 109 30.24 8.91 5.60 29.39 7.01 5.14 29.81 7.96 5.37 2 0 22.71 -999 ? O4 PEG A 132 >GLY.A 110 33.70 12.19 5.29 33.51 11.69 5.86 33.61 11.94 5.58 1 0 17.65 -999 ? O4 PEG A 132 >LYS.A 111 33.93 11.50 9.07 29.17 13.39 10.96 31.55 12.44 10.01 2 0 17.92 -999 ? O4 PEG A 132 >ILE^A 112 37.82 12.43 11.85 38.69 13.54 12.23 38.26 12.99 12.04 3 0 9.99 -999 ? O4 PEG A 132 >VAL^A 113 38.12 7.68 11.35 37.93 5.95 9.97 38.03 6.82 10.66 3 0 14.59 -999 ? O4 PEG A 132 >TYR^A 114 44.17 6.85 11.60 46.78 6.38 12.58 45.48 6.61 12.09 3 0 12.07 -999 ? O4 PEG A 132 >LEU^A 115 42.81 11.71 14.52 43.05 13.88 14.56 42.93 12.79 14.54 3 0 6.00 -999 ? O4 PEG A 132 >ALA^A 116 47.40 10.51 14.91 48.42 9.62 14.15 47.91 10.06 14.53 2 0 9.01 -999 ? O4 PEG A 132 >ASN^A 117 48.29 13.93 18.08 49.24 15.70 18.75 48.76 14.81 18.42 2 0 -3.50 -999 ? C2 PEG A 132s >VAL^A 118 52.74 13.32 16.27 53.35 11.97 14.64 53.04 12.65 15.45 3 0 8.75 -999 ? O2 PEG A 132 >PRO^A 119 53.52 15.16 20.19 54.27 15.35 18.10 53.89 15.25 19.15 3 0 6.54 -999 ? C2 PEG A 132 >ASP.A 120 58.64 18.18 16.57 57.90 18.85 14.74 58.27 18.52 15.65 2 0 10.37 -999 ? O2 PEG A 132 >ASP.A 121 61.87 13.71 16.93 63.56 12.74 17.80 62.72 13.22 17.37 2 0 16.38 -999 ? C2 PEG A 132 >THR.A 122 62.88 17.67 19.76 61.19 18.90 20.26 62.04 18.29 20.01 2 0 12.65 -999 ? C2 PEG A 132 >THR~B 5 47.91 46.34 35.80 48.87 44.79 36.98 48.39 45.56 36.39 2 0 14.26 -999 ? CL CL A 131 >THR~B 6 49.59 47.53 32.54 50.84 49.34 32.68 50.22 48.43 32.61 2 0 13.89 -999 ? C1 PEG B 131 >LEU~B 7 52.99 44.08 33.29 55.01 44.91 33.10 54.00 44.49 33.20 3 0 10.47 -999 ? C1 PEG B 131 >ASP~B 8 48.06 41.93 34.04 49.17 41.00 35.54 48.61 41.46 34.79 2 0 10.74 -999 ? CL CL A 131 >ARG~B 9 45.39 47.18 31.41 44.93 49.78 29.82 45.16 48.48 30.61 2 0 16.11 -999 ? O1 PEG B 131 >TYR~B 10 52.34 43.57 26.88 54.15 43.25 24.75 53.24 43.41 25.81 3 0 -5.02 -999 ? O1 PEG B 131s >PHE~B 11 51.45 38.91 27.08 54.02 38.87 28.05 52.74 38.89 27.56 3 0 -4.61 -999 ? C2 PEG B 131s >ASP~B 12 44.78 40.09 26.30 44.70 38.12 27.15 44.74 39.11 26.73 2 0 11.66 -999 ? C2 PEG B 131 >LEU~B 13 46.41 45.10 24.61 45.05 46.56 25.43 45.73 45.83 25.02 3 0 12.00 -999 ? O1 PEG B 131 >PHE~B 14 51.37 42.14 21.09 53.36 42.18 19.18 52.37 42.16 20.14 3 0 5.07 -999 ? O1 PEG B 131 >ASP~B 15 46.69 38.59 20.97 48.32 37.40 21.48 47.51 37.99 21.23 2 0 8.20 -999 ? C3 PEG B 131 >ALA~B 16 43.87 41.87 19.76 43.00 42.37 20.88 43.43 42.12 20.32 2 0 13.69 -999 ? O1 PEG B 131 >SER.B 17 45.67 44.76 18.06 47.96 44.96 18.78 46.81 44.86 18.42 2 0 10.26 -999 ? O1 PEG B 131 >ARG.B 18 47.01 39.00 13.53 44.24 38.14 12.56 45.62 38.57 13.05 2 0 15.71 -999 ? C3 PEG B 131 >THR.B 19 42.70 43.23 13.98 41.91 41.27 14.48 42.30 42.25 14.23 2 0 16.80 -999 ? O1 PEG B 131 >ASP~B 20 41.00 45.31 17.73 39.76 43.60 17.54 40.38 44.45 17.63 2 0 17.74 -999 ? O1 PEG B 131 >GLU~B 21 41.32 50.30 13.69 39.91 51.43 12.57 40.61 50.86 13.13 2 0 22.14 -999 ? O1 PEG B 131 >LYS~B 22 41.06 50.56 19.58 37.82 51.07 24.67 39.44 50.81 22.13 2 0 21.30 -999 ? O1 PEG B 131 >ALA~B 23 43.09 47.70 21.12 42.98 46.21 20.78 43.04 46.96 20.95 2 0 14.63 -999 ? O1 PEG B 131 >PHE~B 24 47.61 49.74 17.26 50.13 50.59 16.40 48.87 50.16 16.83 3 0 13.39 -999 ? O1 PEG B 131 >ASP~B 25 44.25 53.36 20.60 43.95 54.07 18.63 44.10 53.71 19.61 2 0 18.63 -999 ? O1 PEG B 131 >ASP~B 26 44.12 50.00 24.68 42.21 50.87 24.83 43.16 50.43 24.76 2 0 17.49 -999 ? O1 PEG B 131 >LEU~B 27 48.59 47.98 22.41 50.18 46.48 22.21 49.38 47.23 22.31 3 0 9.49 -999 ? O1 PEG B 131 >ILE~B 28 50.21 52.95 21.54 51.27 52.56 20.97 50.74 52.75 21.26 3 0 13.23 -999 ? O1 PEG B 131 >SER~B 29 48.84 53.78 25.85 46.70 54.57 25.07 47.77 54.17 25.46 2 0 16.91 -999 ? O1 PEG B 131 >LEU~B 30 50.67 49.71 27.90 49.02 48.33 28.26 49.85 49.02 28.08 3 0 11.68 -999 ? O1 PEG B 131 >PHE^B 31 54.58 50.77 25.57 54.64 48.04 25.24 54.61 49.41 25.40 3 0 9.04 -999 ? O1 PEG B 131 >SER^B 32 56.01 55.68 28.06 58.03 56.71 28.88 57.02 56.20 28.47 2 0 16.96 -999 ? O1 PEG B 131 >ASP^B 33 56.77 59.25 24.78 54.78 59.82 24.50 55.77 59.54 24.64 2 0 19.03 -999 ? O1 PEG B 131 >GLU^B 34 61.25 59.36 26.28 62.93 60.46 26.87 62.09 59.91 26.57 2 0 20.95 -999 ? O1 PEG B 131 >ILE^B 35 59.00 52.41 25.42 59.10 51.57 25.38 59.05 51.99 25.40 3 0 11.63 -999 ? O1 PEG B 131 >THR^B 36 63.36 51.26 25.63 65.37 51.54 26.34 64.37 51.40 25.98 2 0 14.28 -999 ? O1 PEG B 131 >PHE^B 37 61.15 48.18 21.94 60.88 49.20 19.34 61.02 48.69 20.64 3 0 9.26 -999 ? O1 PEG B 131 >VAL^B 38 65.02 45.08 23.32 66.76 45.22 24.65 65.89 45.15 23.98 3 0 10.35 -999 ? C1 PEG B 131 >LEU^B 39 64.01 42.57 19.56 62.04 43.44 19.15 63.02 43.00 19.36 3 0 7.72 -999 ? O1 PEG B 131 >ASN.B 40 67.21 38.44 20.30 68.62 36.90 20.59 67.91 37.67 20.44 2 0 10.62 -999 ? O4 PEG B 131 >GLY.B 41 69.67 42.02 22.65 69.15 42.27 22.15 69.41 42.14 22.40 1 0 12.85 -999 ? O4 PEG B 131 >GLN^B 42 68.93 45.61 17.70 68.72 45.14 15.64 68.82 45.38 16.67 2 0 14.38 -999 ? O4 PEG B 131 >GLU^B 43 68.61 49.67 23.51 70.38 50.38 24.53 69.50 50.02 24.02 2 0 16.89 -999 ? O1 PEG B 131 >GLN^B 44 64.91 48.85 18.24 63.53 48.35 16.68 64.22 48.60 17.46 2 0 11.96 -999 ? O1 PEG B 131 >HIS^B 45 66.17 53.88 22.67 67.63 53.02 23.91 66.90 53.45 23.29 3 0 16.30 -999 ? O1 PEG B 131 >GLY~B 46 60.74 55.47 21.40 60.65 54.69 21.33 60.70 55.08 21.36 1 0 15.22 -999 ? O1 PEG B 131 >ILE~B 47 55.94 56.01 21.15 55.27 55.70 21.33 55.60 55.86 21.24 3 0 15.03 -999 ? O1 PEG B 131 >ALA~B 49 59.90 52.55 16.73 61.22 52.48 17.44 60.56 52.52 17.08 2 0 13.61 -999 ? O1 PEG B 131 >TRP~B 50 54.73 50.13 21.10 56.18 46.60 21.97 55.46 48.36 21.54 3 0 7.61 -999 ? O1 PEG B 131 >LYS~B 51 54.50 51.18 16.69 52.07 56.61 16.44 53.29 53.90 16.56 2 0 17.50 -999 ? O1 PEG B 131 >GLN~B 52 58.50 50.37 11.94 60.08 51.57 11.16 59.29 50.97 11.55 2 0 16.22 -999 ? O1 PEG B 131 >PHE~B 53 58.43 45.45 17.30 58.41 42.84 18.25 58.42 44.15 17.78 3 0 6.32 -999 ? O1 PEG B 131 >VAL~B 54 54.09 45.96 16.39 52.77 46.43 18.12 53.43 46.19 17.26 3 0 8.26 -999 ? O1 PEG B 131 >ARG~B 55 51.79 50.46 12.35 50.72 53.16 13.43 51.25 51.81 12.89 2 0 16.47 -999 ? O1 PEG B 131 >MET?B 56 55.64 44.61 11.43 59.88 44.06 11.07 57.76 44.33 11.25 2 0 12.09 -999 ? O4 PEG B 131 >VAL~B 57 54.63 41.61 13.56 54.83 40.98 15.71 54.73 41.29 14.64 3 0 8.13 -999 ? O4 PEG B 131 >PHE~B 58 49.95 43.21 14.15 49.67 43.44 16.91 49.81 43.32 15.53 3 0 10.18 -999 ? O1 PEG B 131 >THR~B 59 52.08 42.22 8.54 53.13 44.12 8.18 52.60 43.17 8.36 2 0 15.21 -999 ? O4 PEG B 131 >ALA~B 60 54.43 39.20 9.05 55.63 39.19 9.98 55.03 39.19 9.51 2 0 11.21 -999 ? O4 PEG B 131 >ASN^B 61 51.89 36.79 12.02 53.88 36.38 12.51 52.88 36.58 12.27 2 0 9.19 -999 ? O4 PEG B 131 >GLN^B 62 48.04 34.63 7.51 47.38 32.87 6.56 47.71 33.75 7.03 2 0 -17.77 -999 ? C3 PEG A 132s >ASP^B 63 46.68 33.87 13.36 45.25 33.85 14.92 45.96 33.86 14.14 2 0 13.99 -999 ? C3 PEG B 131 >ILE^B 64 50.50 36.28 16.52 51.49 37.12 16.97 51.00 36.70 16.74 3 0 7.92 -999 ? C3 PEG B 131 >LYS^B 65 48.60 34.22 20.22 44.42 34.36 23.67 46.51 34.29 21.94 2 0 12.35 -999 ? O2 PEG B 131 >HIS^B 66 51.86 36.98 22.67 52.85 37.96 21.09 52.35 37.47 21.88 3 0 -4.15 -999 ? C3 PEG B 131s >MET?B 67 50.22 33.04 26.72 47.38 31.03 26.24 48.80 32.03 26.48 2 0 11.37 -999 ? O2 PEG B 131 >TYR^B 68 51.36 36.50 30.69 49.43 37.95 32.09 50.40 37.23 31.39 3 0 9.19 -999 ? C2 PEG B 131 >ALA.B 69 52.81 32.53 33.20 54.13 31.81 33.53 53.47 32.17 33.36 2 0 7.99 -999 ? CL CL A 131 >GLY.B 70 52.72 35.75 35.32 53.50 35.62 35.00 53.11 35.69 35.16 1 0 7.76 -999 ? CL CL A 131 >TRP.B 71 52.96 40.40 33.74 56.15 41.28 31.57 54.56 40.84 32.65 3 0 8.69 -999 ? C2 PEG B 131 >VAL^B 72 57.21 38.01 39.03 57.39 35.83 38.79 57.30 36.92 38.91 3 0 11.80 -999 ? CL CL A 131 >PRO^B 73 59.02 39.78 42.61 59.55 39.49 40.46 59.28 39.63 41.53 3 0 15.41 -999 ? CL CL A 131 >SER.B 74 63.42 39.22 38.58 63.29 40.56 36.57 63.35 39.89 37.58 2 0 14.12 -999 ? C1 PEG B 131 >GLY.B 77 67.65 43.99 39.53 67.22 43.60 40.06 67.43 43.80 39.79 1 0 19.29 -999 ? C1 PEG B 131 >THR.B 79 62.60 44.57 37.11 64.16 44.15 35.63 63.38 44.36 36.37 2 0 14.28 -999 ? C1 PEG B 131 >MET?B 80 59.67 42.14 36.76 58.73 45.16 38.29 59.20 43.65 37.53 2 0 15.20 -999 ? C1 PEG B 131 >GLU.B 81 61.37 37.56 35.24 63.42 36.99 35.00 62.39 37.28 35.12 2 0 13.17 -999 ? C2 PEG B 131 >THR.B 82 57.42 36.53 32.90 55.47 36.82 31.88 56.44 36.67 32.39 2 0 7.89 -999 ? C2 PEG B 131 >ARG.B 83 60.12 31.50 31.37 61.29 30.23 28.84 60.70 30.86 30.11 2 0 10.11 -999 ? C4 PEG B 131 >TRP.B 84 57.75 36.22 26.99 58.97 34.62 23.61 58.36 35.42 25.30 3 0 -3.33 -999 ? O2 PEG B 131s >ALA.B 85 54.57 31.09 24.98 53.78 29.86 25.48 54.17 30.47 25.23 2 0 8.32 -999 ? O2 PEG B 131 >VAL.B 86 53.73 32.10 21.40 54.48 33.93 20.44 54.11 33.01 20.92 3 0 -5.05 -999 ? C4 PEG B 131s >CSS.B 87 52.02 30.31 18.60 49.56 29.26 19.50 50.79 29.79 19.05 2 0 10.11 -999 ? O2 PEG A 132 >GLY.B 88 51.41 31.78 15.23 51.60 31.03 15.09 51.51 31.41 15.16 1 0 10.03 -999 ? O4 PEG B 131 >LYS.B 89 50.66 31.46 11.56 47.79 28.34 7.76 49.22 29.90 9.66 2 0 13.71 -999 ? C3 PEG A 132 >SER.B 90 52.90 33.32 9.09 54.76 33.46 7.51 53.83 33.39 8.30 2 0 14.04 -999 ? O4 PEG B 131 >ALA.B 91 51.63 35.37 6.18 52.18 36.73 5.68 51.90 36.05 5.93 2 0 16.11 -999 ? O4 PEG B 131 >ASP.B 92 54.44 32.20 3.71 55.50 31.13 5.20 54.97 31.67 4.45 2 0 16.76 -999 ? O4 PEG B 131 >GLY.B 93 50.62 29.97 5.79 51.36 30.08 6.11 50.99 30.03 5.95 1 0 16.67 -999 ? C3 PEG A 132 >SER.B 94 53.27 28.13 7.80 55.38 29.34 7.78 54.33 28.74 7.79 2 0 15.24 -999 ? O4 PEG B 131 >VAL^B 95 52.94 27.80 11.57 51.23 26.43 11.73 52.09 27.11 11.65 3 0 11.11 -999 ? O2 PEG A 132 >PHE^B 96 55.84 30.69 14.19 54.83 33.25 14.58 55.34 31.97 14.38 3 0 8.50 -999 ? O4 PEG B 131 >THR^B 97 55.90 28.49 18.18 55.55 26.52 18.81 55.73 27.50 18.49 2 0 10.27 -999 ? O2 PEG A 132 >GLN^B 98 60.01 32.25 20.15 60.37 34.16 19.20 60.19 33.20 19.67 2 0 -3.99 -999 ? O4 PEG B 131s >ASP^B 99 59.58 28.94 24.75 58.33 27.31 24.24 58.96 28.12 24.49 2 0 9.60 -999 ? C4 PEG B 131 >GLY^B 100 60.96 32.93 26.14 60.25 32.84 26.49 60.61 32.88 26.32 1 0 6.54 -999 ? C4 PEG B 131 >THR^B 101 61.10 35.53 28.86 62.20 35.21 30.74 61.65 35.37 29.80 2 0 9.40 -999 ? O2 PEG B 131 >ASP^B 102 58.75 39.77 28.58 58.24 39.74 26.51 58.49 39.75 27.54 2 0 -2.90 -999 ? C1 PEG B 131s >ILE^B 103 63.30 41.50 31.53 64.50 41.04 32.15 63.90 41.27 31.84 3 0 10.60 -999 ? C1 PEG B 131 >ALA^B 104 60.10 44.90 32.19 58.60 44.83 31.89 59.35 44.86 32.04 2 0 9.27 -999 ? C1 PEG B 131 >ARG^B 105 63.25 50.17 35.60 65.45 48.49 34.15 64.35 49.33 34.87 2 0 15.67 -999 ? C1 PEG B 131 >LEU^B 106 56.19 50.03 35.83 54.73 48.61 35.11 55.46 49.32 35.47 3 0 14.67 -999 ? C1 PEG B 131 >ASN.B 107 57.60 55.37 34.84 55.79 55.79 33.84 56.70 55.58 34.34 2 0 18.42 -999 ? C1 PEG B 131 >ALA.B 108 55.76 55.82 38.80 56.17 57.10 39.51 55.97 56.46 39.15 2 0 22.90 -999 ? C1 PEG B 131 >ASP.B 109 52.66 57.24 35.34 53.35 59.19 35.74 53.00 58.22 35.54 2 0 22.54 -999 ? C1 PEG B 131 >GLY.B 110 52.58 52.57 35.92 52.86 53.08 35.35 52.72 52.83 35.64 1 0 17.65 -999 ? C1 PEG B 131 >ILE^B 112 55.68 49.48 29.57 55.43 48.07 29.20 55.55 48.78 29.38 3 0 10.16 -999 ? C1 PEG B 131 >VAL^B 113 59.48 52.16 30.31 59.68 53.13 32.28 59.58 52.64 31.29 3 0 14.65 -999 ? C1 PEG B 131 >TYR^B 114 63.78 47.92 30.27 65.75 46.08 29.56 64.77 47.00 29.92 3 0 12.01 -999 ? C1 PEG B 131 >LEU^B 115 59.27 45.98 27.14 57.80 44.37 26.98 58.54 45.17 27.06 3 0 6.06 -999 ? C1 PEG B 131 >ALA^B 116 63.18 43.18 26.80 64.47 43.03 27.60 63.83 43.10 27.20 2 0 8.92 -999 ? C1 PEG B 131 >ASN^B 117 61.31 40.24 23.67 60.53 38.43 22.88 60.92 39.34 23.27 2 0 -3.64 -999 ? O4 PEG B 131s >VAL^B 118 64.59 37.09 25.27 66.07 37.28 26.94 65.33 37.19 26.10 3 0 8.87 -999 ? C4 PEG B 131 >PRO^B 119 63.82 35.51 21.26 63.85 34.72 23.35 63.84 35.11 22.30 3 0 6.33 -999 ? O4 PEG B 131 >ASP.B 120 64.11 29.54 24.88 63.13 29.75 26.73 63.62 29.64 25.81 2 0 10.05 -999 ? C4 PEG B 131 >ASP.B 121 68.88 28.09 23.40 70.39 29.31 24.25 69.63 28.70 23.83 2 0 14.97 -999 ? C4 PEG B 131 >THR.B 122 65.92 26.17 20.59 65.40 27.27 18.79 65.66 26.72 19.69 2 0 12.36 -999 ? O4 PEG B 131 >ALA.B 123 66.22 22.34 20.59 66.09 21.76 22.02 66.16 22.05 21.31 2 0 17.13 -999 ? C4 PEG B 131 >MET?B 124 64.66 21.24 17.33 62.80 24.24 15.04 63.73 22.74 16.18 2 0 14.75 -999 ? O4 PEG B 131 >PHE.B 125 70.07 18.70 15.56 71.87 16.72 14.72 70.97 17.71 15.14 3 0 22.96 -999 ? C2 PEG A 132 >ASN.B 126 66.41 15.33 18.59 66.41 14.12 20.35 66.41 14.73 19.47 2 0 18.51 -999 ? C2 PEG A 132