REMARK SOURCE hebe.pdb HEADER TOXIN 25-SEP-09 3K0Y COMPND PUTATIVE TOXIN RELATED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PARABACTEROIDES DISTASONIS ATCC 8503; SOURCE 3 ORGANISM_TAXID: 435591; SOURCE 4 STRAIN: ATCC 8503 / DSM 20701 / NCTC 11152; SOURCE 5 GENE: BDI_2637; 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 137 8 HET MSE A 234 8 HET MSE A 252 8 HET 2PE A 500 10 HET 2PE A 501 13 SITE 1 AC1 2 ASN A 135 TRP A 138 SITE 1 AC2 4 ASN A 136 TRP A 138 TYR A 147 ARG A 192 >ASP.A 34 61.63 0.03 22.05 61.67 -1.90 21.17 61.65 -0.94 21.61 2 0 17.16 -999 ? C5 2PE A 501 >ILE^A 35 57.43 2.07 20.50 57.25 1.28 20.29 57.34 1.68 20.39 3 0 12.02 -999 ? C2 2PE A 501 >TRP^A 36 62.19 4.56 17.13 63.36 7.14 19.87 62.77 5.85 18.50 3 0 11.21 -999 ? C5 2PE A 501 >ILE^A 37 54.68 7.93 17.29 53.25 7.40 17.60 53.97 7.66 17.45 3 0 5.01 -999 ? O4 2PE A 501 >ALA^A 38 56.68 10.18 13.69 58.18 10.05 13.40 57.43 10.12 13.54 2 0 5.82 -999 ? C5 2PE A 501 >VAL^A 39 55.34 11.91 10.57 53.99 13.66 10.27 54.66 12.78 10.42 3 0 5.23 -999 ? C6 2PE A 501 >ALA^A 40 57.08 10.42 7.47 57.42 8.93 7.59 57.25 9.67 7.53 2 0 9.91 -999 ? C6 2PE A 501 >THR^A 41 56.94 10.75 3.73 57.34 12.40 2.42 57.14 11.57 3.08 2 0 13.53 -999 ? C6 2PE A 501 >VAL^A 42 56.12 7.54 1.90 54.33 6.18 1.94 55.22 6.86 1.92 3 0 15.35 -999 ? C6 2PE A 501 >VAL^A 43 58.40 6.97 -1.07 60.19 8.19 -1.36 59.29 7.58 -1.22 3 0 18.60 -999 ? C6 2PE A 501 >PRO^A 44 55.33 5.61 -3.85 57.31 4.85 -3.11 56.32 5.23 -3.48 3 0 20.99 -999 ? C6 2PE A 501 >GLU^A 45 61.50 2.23 -3.86 62.80 1.18 -2.61 62.15 1.70 -3.23 2 0 23.76 -999 ? C6 2PE A 501 >GLY^A 46 57.62 -0.86 -7.14 57.41 -0.83 -6.32 57.51 -0.85 -6.73 1 0 27.27 -999 ? C6 2PE A 501 >ASN.A 47 54.60 -4.22 -6.35 55.07 -5.28 -8.14 54.84 -4.75 -7.25 2 0 30.49 -999 ? C6 2PE A 501 >ASN.A 48 52.67 -3.19 -2.09 50.70 -3.31 -2.93 51.69 -3.25 -2.51 2 0 25.45 -999 ? O4 2PE A 501 >VAL^A 49 57.30 -1.54 -1.91 59.13 -2.76 -2.28 58.22 -2.15 -2.09 3 0 24.18 -999 ? C6 2PE A 501 >TYR^A 50 56.33 1.90 1.44 55.31 0.97 3.88 55.82 1.43 2.66 3 0 18.01 -999 ? C6 2PE A 501 >TYR^A 51 62.65 4.64 1.06 63.68 6.69 -0.46 63.17 5.67 0.30 3 0 19.49 -999 ? C6 2PE A 501 >LEU^A 52 59.38 5.84 5.94 57.49 4.90 6.33 58.43 5.37 6.13 3 0 13.38 -999 ? C6 2PE A 501 >ARG^A 53 63.36 12.00 2.16 61.37 12.16 -0.20 62.37 12.08 0.98 2 0 16.60 -999 ? O10 2PE A 500 >LEU^A 54 62.44 10.90 9.32 61.92 9.21 10.58 62.18 10.05 9.95 3 0 10.46 -999 ? C6 2PE A 501 >ASP.A 55 60.96 16.01 9.64 58.82 16.01 9.40 59.89 16.01 9.52 2 0 6.03 -999 ? O10 2PE A 500 >ASP.A 56 66.06 14.75 10.91 65.79 12.68 11.35 65.93 13.72 11.13 2 0 9.97 -999 ? O10 2PE A 500 >GLY.A 57 66.03 13.39 6.19 65.95 12.94 6.84 65.99 13.17 6.51 1 0 12.55 -999 ? O10 2PE A 500 >ASP.A 58 66.72 9.45 9.01 68.46 9.90 10.12 67.59 9.67 9.57 2 0 14.00 -999 ? O10 2PE A 500 >LYS^A 59 65.47 7.05 5.39 68.27 7.97 -0.21 66.87 7.51 2.59 2 0 20.82 -999 ? O10 2PE A 500 >LEU^A 60 62.81 4.28 8.09 63.07 5.50 9.87 62.94 4.89 8.98 3 0 14.06 -999 ? C5 2PE A 501 >TRP^A 61 65.16 2.18 2.81 69.05 2.00 3.37 67.10 2.09 3.09 3 0 21.47 -999 ? C6 2PE A 501 >PRO^A 62 59.27 -0.09 5.17 61.12 -1.11 5.87 60.19 -0.60 5.52 3 0 18.46 -999 ? C5 2PE A 501 >ALA^A 63 62.29 -5.05 6.93 63.43 -5.31 7.90 62.86 -5.18 7.41 2 0 22.17 -999 ? C5 2PE A 501 >ALA^A 64 58.91 -6.16 8.32 59.07 -6.97 9.59 58.99 -6.57 8.96 2 0 21.62 -999 ? C5 2PE A 501 >THR^A 65 55.35 -4.80 8.58 54.26 -4.30 6.72 54.80 -4.55 7.65 2 0 19.69 -999 ? O4 2PE A 501 >ASN.A 66 51.46 -4.88 11.56 52.47 -5.64 13.27 51.96 -5.26 12.42 2 0 18.10 -999 ? C2 2PE A 501 >TYR.A 67 49.32 -1.71 8.14 48.10 -0.15 10.14 48.71 -0.93 9.14 3 0 15.75 -999 ? C2 2PE A 501 >PRO.A 68 50.74 -7.82 5.03 51.31 -5.67 4.72 51.03 -6.75 4.87 3 0 22.78 -999 ? O4 2PE A 501 >ASN.A 69 47.37 -5.32 1.98 47.42 -7.44 1.92 47.40 -6.38 1.95 2 0 25.42 -999 ? C2 2PE A 501 >TYR.A 70 50.71 1.07 3.34 50.92 3.84 3.21 50.82 2.45 3.28 3 0 17.04 -999 ? O4 2PE A 501 >GLN.A 71 48.40 1.50 -3.22 49.47 0.05 -4.43 48.94 0.78 -3.83 2 0 24.76 -999 ? C6 2PE A 501 >PRO.A 72 53.73 1.65 -1.71 51.91 2.86 -1.10 52.82 2.25 -1.40 3 0 20.61 -999 ? C6 2PE A 501 >LYS.A 73 51.55 6.60 -3.07 46.03 6.05 -0.59 48.79 6.33 -1.83 2 0 19.71 -999 ? C6 2PE A 501 >PRO.A 74 52.52 9.38 -6.30 53.38 8.80 -4.30 52.95 9.09 -5.30 3 0 21.40 -999 ? C6 2PE A 501 >ASN.A 75 53.67 13.51 -3.29 55.24 13.49 -4.72 54.45 13.50 -4.01 2 0 20.25 -999 ? C6 2PE A 501 >GLN^A 76 50.30 9.31 1.45 48.53 10.43 1.69 49.42 9.87 1.57 2 0 15.35 -999 ? C6 2PE A 501 >ARG^A 77 54.43 14.92 5.20 57.02 14.79 6.82 55.73 14.86 6.01 2 0 9.02 -999 ? O10 2PE A 500 >ALA^A 78 51.72 9.27 7.18 51.88 7.84 6.70 51.80 8.56 6.94 2 0 10.97 -999 ? C6 2PE A 501 >LEU^A 79 50.65 9.31 11.87 50.82 10.07 13.89 50.74 9.69 12.88 3 0 5.36 -999 ? O4 2PE A 501 >VAL^A 80 54.03 5.89 11.45 55.29 5.27 9.76 54.66 5.58 10.60 3 0 9.48 -999 ? C5 2PE A 501 >ASN^A 81 53.31 3.12 15.30 53.77 2.29 17.26 53.54 2.70 16.28 2 0 9.85 -999 ? C2 2PE A 501 >PHE^A 82 59.27 3.68 13.06 60.67 6.05 13.59 59.97 4.87 13.32 3 0 10.39 -999 ? C5 2PE A 501 >THR^A 83 60.42 -0.21 15.83 59.91 -1.79 17.22 60.17 -1.00 16.52 2 0 15.75 -999 ? C5 2PE A 501 >ILE^A 84 65.07 1.10 15.43 65.96 1.94 14.44 65.52 1.52 14.94 3 0 16.09 -999 ? C5 2PE A 501 >LEU^A 85 65.00 -4.13 12.77 63.01 -5.03 12.84 64.01 -4.58 12.81 3 0 20.37 -999 ? C5 2PE A 501 >ALA^A 86 69.17 -2.33 13.00 69.65 -3.49 12.11 69.41 -2.91 12.55 2 0 22.93 -999 ? C5 2PE A 501 >ASP.A 87 70.89 1.81 14.04 72.39 1.25 15.42 71.64 1.53 14.73 2 0 21.38 -999 ? O1 2PE A 500 >SER.A 97 69.33 4.83 6.76 69.49 4.68 4.34 69.41 4.76 5.55 2 0 20.57 -999 ? O10 2PE A 500 >HIS^A 98 68.31 3.94 10.62 69.29 5.78 10.91 68.79 4.86 10.76 3 0 17.61 -999 ? C5 2PE A 501 >TYR^A 99 67.23 -2.83 7.67 68.83 -3.47 5.46 68.03 -3.15 6.57 3 0 23.41 -999 ? C5 2PE A 501 >ILE^A 100 61.73 0.43 10.66 61.40 1.74 10.17 61.56 1.08 10.41 3 0 15.21 -999 ? C5 2PE A 501 >LYS^A 101 59.23 -2.83 11.47 55.46 -6.65 12.88 57.35 -4.74 12.17 2 0 19.62 -999 ? C2 2PE A 501 >VAL^A 102 56.18 -0.77 10.54 55.47 0.18 8.68 55.83 -0.29 9.61 3 0 15.01 -999 ? O4 2PE A 501 >ASN^A 103 54.05 -1.05 14.89 56.01 -1.61 15.61 55.03 -1.33 15.25 2 0 14.44 -999 ? C2 2PE A 501 >ALA^A 104 51.13 0.89 12.11 50.14 1.29 13.25 50.64 1.09 12.68 2 0 11.59 -999 ? C2 2PE A 501 >ILE^A 105 51.66 3.09 8.18 51.99 2.92 6.88 51.82 3.00 7.53 3 0 13.38 -999 ? O4 2PE A 501 >HIS^A 106 45.87 6.91 10.33 43.85 7.40 10.04 44.86 7.15 10.19 3 0 11.15 -999 ? C2 2PE A 501 >ASN^A 107 47.26 8.07 4.88 48.24 6.59 3.70 47.75 7.33 4.29 2 0 15.14 -999 ? C6 2PE A 501 >ILE^A 108 49.01 12.82 7.43 49.75 13.52 8.41 49.38 13.17 7.92 3 0 9.03 -999 ? C6 2PE A 501 >LEU^A 109 44.50 14.97 4.72 43.20 15.88 3.23 43.85 15.42 3.97 3 0 15.28 -999 ? C8 2PE A 501 >THR^A 110 48.40 15.40 1.93 50.35 14.50 2.07 49.37 14.95 2.00 2 0 13.99 -999 ? C6 2PE A 501 >LYS^A 111 47.57 18.11 -0.59 41.96 19.88 0.32 44.77 19.00 -0.13 2 0 19.58 -999 ? C8 2PE A 501 >SER^A 112 49.20 20.69 -2.74 48.60 20.41 -4.95 48.90 20.55 -3.85 2 0 21.50 -999 ? C8 2PE A 501 >ILE.A 113 49.70 25.51 -2.63 50.53 26.64 -2.25 50.11 26.07 -2.44 3 0 20.34 -999 ? C8 2PE A 500 >ALA.A 114 45.10 25.16 -3.87 43.80 24.98 -3.08 44.45 25.07 -3.48 2 0 22.80 -999 ? C8 2PE A 501 >ASN.A 116 44.40 32.49 -5.54 43.62 34.27 -4.62 44.01 33.38 -5.08 2 0 28.15 -999 ? C8 2PE A 500 >GLU~A 117 39.07 29.54 -5.89 38.44 29.03 -7.83 38.76 29.29 -6.86 2 0 30.68 -999 ? C8 2PE A 501 >GLY~A 118 40.06 35.67 -5.36 39.68 35.15 -4.83 39.87 35.41 -5.10 1 0 31.19 -999 ? C8 2PE A 500 >ALA~A 119 36.93 37.27 -3.95 36.00 38.19 -4.82 36.46 37.73 -4.38 2 0 34.34 -999 ? O10 2PE A 501 >ALA~A 120 35.39 33.76 -3.64 35.00 32.97 -4.87 35.19 33.36 -4.26 2 0 31.97 -999 ? O10 2PE A 501 >ASN~A 121 39.48 33.13 -0.87 41.00 32.82 -2.33 40.24 32.97 -1.60 2 0 27.26 -999 ? O10 2PE A 501 >ASP~A 122 35.46 34.20 2.47 36.89 35.41 3.41 36.17 34.80 2.94 2 0 27.40 -999 ? O10 2PE A 501 >SER~A 123 33.08 31.24 0.37 31.29 30.84 -1.11 32.19 31.04 -0.37 2 0 30.70 -999 ? C12 2PE A 501 >ILE~A 124 35.69 28.37 -2.52 35.92 28.22 -3.82 35.80 28.30 -3.17 3 0 28.23 -999 ? O10 2PE A 501 >TYR~A 125 39.63 27.95 -0.27 40.61 27.23 -2.75 40.12 27.59 -1.51 3 0 24.41 -999 ? O10 2PE A 501 >GLY~A 126 35.84 28.76 4.49 36.46 29.26 4.29 36.15 29.01 4.39 1 0 23.41 -999 ? C12 2PE A 501 >THR.A 127 36.28 31.03 7.50 35.08 32.61 6.69 35.68 31.82 7.09 2 0 24.91 -999 ? C12 2PE A 501 >ASP.A 128 34.92 27.13 9.88 32.98 27.28 9.06 33.95 27.20 9.47 2 0 22.32 -999 ? C12 2PE A 501 >PRO.A 129 36.10 29.67 14.38 37.35 28.97 12.64 36.73 29.32 13.51 3 0 19.11 -999 ? C12 2PE A 501 >VAL.A 130 40.56 26.49 14.18 41.56 26.05 12.27 41.06 26.27 13.23 3 0 14.22 -999 ? C12 2PE A 501 >SER.A 131 43.06 26.17 17.02 43.33 25.64 19.33 43.19 25.90 18.17 2 0 11.25 -999 ? C12 2PE A 501 >ILE.A 132 47.33 26.12 14.87 47.69 25.84 13.48 47.51 25.98 14.18 3 0 10.37 -999 ? O10 2PE A 501 >TYR.A 133 48.23 25.16 21.17 46.01 25.50 22.83 47.12 25.33 22.00 3 0 9.62 -999 ? O13 2PE A 501 >ASN.A 134 53.66 27.92 19.53 53.21 29.95 19.03 53.43 28.93 19.28 2 0 9.90 -999 ? C6 2PE A 500 >ASN.A 135 55.60 23.34 18.97 56.95 24.71 19.76 56.27 24.02 19.36 2 0 -4.28 -999 ? C6 2PE A 500s >ASN.A 136 50.52 22.22 16.73 50.39 20.99 18.55 50.45 21.61 17.64 2 0 -4.15 -999 ? C11 2PE A 501s >MET?A 137 52.88 23.81 12.74 51.62 27.08 10.21 52.25 25.44 11.48 2 0 10.32 -999 ? C8 2PE A 500 >TRP.A 138 57.58 19.66 11.32 54.17 18.18 12.57 55.88 18.92 11.94 3 0 3.96 -999 ? O10 2PE A 500s >ILE.A 139 59.05 23.63 7.27 59.28 24.57 6.16 59.17 24.10 6.72 3 0 9.63 -999 ? O7 2PE A 500 >GLY.A 140 59.46 19.00 7.37 59.04 19.28 6.67 59.25 19.14 7.02 1 0 7.52 -999 ? O10 2PE A 500 >ASP.A 141 60.20 15.78 4.32 60.56 14.68 2.51 60.38 15.23 3.42 2 0 13.08 -999 ? O10 2PE A 500 >GLY.A 142 59.31 20.17 1.98 58.87 19.83 2.58 59.09 20.00 2.28 1 0 12.97 -999 ? O10 2PE A 500 >TYR^A 143 55.22 17.68 2.84 55.26 15.80 0.82 55.24 16.74 1.83 3 0 13.55 -999 ? O10 2PE A 500 >LEU^A 144 53.26 23.60 5.46 52.69 25.20 6.86 52.98 24.40 6.16 3 0 11.23 -999 ? C8 2PE A 500 >ASN^A 145 53.70 19.13 9.22 54.86 18.05 7.81 54.28 18.59 8.51 2 0 7.96 -999 ? O10 2PE A 500 >ILE^A 146 48.79 21.94 10.10 48.23 23.28 9.84 48.51 22.61 9.97 3 0 9.61 -999 ? O10 2PE A 501 >TYR^A 147 48.03 18.18 16.03 46.43 16.90 17.98 47.23 17.54 17.00 3 0 -3.49 -999 ? C12 2PE A 501s >PHE^A 148 43.67 21.60 12.27 42.03 20.14 10.54 42.85 20.87 11.40 3 0 11.06 -999 ? C12 2PE A 501 >GLU^A 149 42.83 20.44 18.63 43.00 20.78 20.72 42.92 20.61 19.67 2 0 8.33 -999 ? O13 2PE A 501 >THR^A 150 38.28 22.51 15.74 37.63 22.62 13.65 37.95 22.57 14.69 2 0 14.75 -999 ? C12 2PE A 501 >LEU^A 151 33.67 22.67 16.89 33.58 23.68 18.85 33.62 23.17 17.87 3 0 17.84 -999 ? C12 2PE A 501 >TRP^A 152 36.26 18.03 15.29 37.69 17.81 11.65 36.98 17.92 13.47 3 0 14.28 -999 ? C12 2PE A 501 >GLY.A 153 29.59 17.11 14.36 30.11 16.69 13.92 29.85 16.90 14.14 1 0 21.11 -999 ? C12 2PE A 501 >GLY.A 154 30.02 13.93 12.31 29.63 14.57 11.98 29.82 14.25 12.14 1 0 21.26 -999 ? O1 2PE A 501 >LYS.A 155 27.61 15.13 9.61 23.64 17.60 7.33 25.62 16.37 8.47 2 0 28.91 -999 ? C12 2PE A 501 >THR.A 156 29.72 16.83 6.89 28.64 18.38 5.81 29.18 17.60 6.35 2 0 25.15 -999 ? C12 2PE A 501 >ALA.A 157 33.29 16.50 5.76 33.60 15.73 4.43 33.44 16.11 5.09 2 0 21.87 -999 ? C12 2PE A 501 >HIS.A 158 35.19 19.93 8.86 34.01 20.05 10.60 34.60 19.99 9.73 3 0 18.26 -999 ? C12 2PE A 501 >PHE^A 159 37.42 22.06 1.09 38.32 22.17 -1.57 37.87 22.11 -0.24 3 0 22.90 -999 ? O10 2PE A 501 >ILE^A 160 41.89 20.67 5.27 41.72 21.07 6.69 41.80 20.87 5.98 3 0 15.54 -999 ? O10 2PE A 501 >ASN^A 161 42.62 24.62 1.18 41.47 23.24 0.08 42.05 23.93 0.63 2 0 20.89 -999 ? O10 2PE A 501 >LEU^A 162 47.86 25.49 2.25 49.56 26.30 3.27 48.71 25.89 2.76 3 0 16.46 -999 ? C8 2PE A 500 >ILE^A 163 44.97 29.57 -0.74 43.56 29.80 -0.45 44.26 29.69 -0.60 3 0 22.82 -999 ? C8 2PE A 500 >GLN.A 164 50.61 30.95 -2.32 51.96 30.69 -3.94 51.29 30.82 -3.13 2 0 22.84 -999 ? C8 2PE A 500 >PRO.A 165 47.14 35.64 0.55 46.69 34.60 -1.34 46.91 35.12 -0.39 3 0 24.16 -999 ? C8 2PE A 500 >ASP.A 166 48.97 38.46 -3.27 49.64 39.81 -4.77 49.30 39.13 -4.02 2 0 29.15 -999 ? O7 2PE A 500 >ALA.A 167 51.50 34.72 -5.22 51.21 33.41 -5.98 51.35 34.07 -5.60 2 0 26.04 -999 ? O7 2PE A 500 >ASN.A 169 52.68 41.28 -4.55 52.18 42.22 -6.37 52.43 41.75 -5.46 2 0 31.24 -999 ? O7 2PE A 500 >ASP.A 170 52.69 38.53 -0.77 53.08 38.48 1.37 52.88 38.51 0.30 2 0 23.20 -999 ? O7 2PE A 500 >PRO.A 171 56.70 35.25 -3.54 54.69 35.09 -2.55 55.69 35.17 -3.04 3 0 23.68 -999 ? O7 2PE A 500 >TYR.A 172 58.15 33.10 0.22 59.93 32.29 -1.78 59.04 32.70 -0.78 3 0 20.26 -999 ? O7 2PE A 500 >THR^A 173 52.59 34.44 2.60 52.05 36.46 3.34 52.32 35.45 2.97 2 0 20.77 -999 ? O7 2PE A 500 >LEU^A 174 50.61 30.26 2.91 52.00 29.27 1.58 51.31 29.76 2.24 3 0 17.48 -999 ? C8 2PE A 500 >GLU^A 175 45.62 33.38 3.75 43.94 34.45 2.92 44.78 33.91 3.33 2 0 23.19 -999 ? C8 2PE A 500 >PHE^A 176 45.44 26.11 7.82 44.25 23.72 8.65 44.84 24.92 8.23 3 0 13.79 -999 ? O10 2PE A 501 >ARG^A 177 41.08 30.33 3.87 39.97 33.05 3.26 40.53 31.69 3.56 2 0 24.28 -999 ? O10 2PE A 501 >HIS^A 178 38.35 24.44 9.21 36.98 23.41 10.42 37.66 23.93 9.82 3 0 16.90 -999 ? C12 2PE A 501 >ASN^A 179 35.11 25.08 4.34 33.32 26.12 3.85 34.21 25.60 4.10 2 0 24.28 -999 ? C12 2PE A 501 >ALA.A 180 33.11 23.18 8.19 32.96 23.59 9.67 33.04 23.38 8.93 2 0 20.60 -999 ? C12 2PE A 501 >TYR.A 181 30.91 22.77 3.85 32.94 22.79 1.90 31.93 22.78 2.88 3 0 24.85 -999 ? C12 2PE A 501 >ASP.A 182 25.55 22.67 7.24 25.56 20.83 6.15 25.56 21.75 6.69 2 0 27.93 -999 ? C12 2PE A 501 >ASP.A 183 30.08 20.07 10.30 30.41 18.19 11.16 30.24 19.13 10.73 2 0 21.24 -999 ? C12 2PE A 501 >PRO.A 184 25.67 19.05 13.28 27.32 20.58 13.13 26.49 19.81 13.21 3 0 24.56 -999 ? C12 2PE A 501 >GLN.A 185 29.83 23.98 15.50 30.42 25.98 15.61 30.12 24.98 15.55 2 0 22.07 -999 ? C12 2PE A 501 >TYR.A 186 27.35 17.47 17.72 24.88 17.36 16.36 26.11 17.41 17.04 3 0 24.13 -999 ? O13 2PE A 501 >THR^A 187 32.83 18.06 20.05 32.58 15.90 20.37 32.70 16.98 20.21 2 0 17.49 -999 ? O13 2PE A 501 >ILE^A 188 37.24 19.75 21.07 37.92 21.10 21.60 37.58 20.43 21.33 3 0 13.18 -999 ? O13 2PE A 501 >GLY^A 189 38.52 16.96 17.58 38.76 17.78 17.57 38.64 17.37 17.57 1 0 11.77 -999 ? O13 2PE A 501 >ALA^A 190 42.06 17.01 16.23 43.25 16.56 17.08 42.65 16.79 16.66 2 0 7.19 -999 ? C12 2PE A 501 >GLY^A 191 43.21 16.72 12.64 43.78 17.10 13.11 43.49 16.91 12.88 1 0 9.20 -999 ? C12 2PE A 501 >ARG^A 192 48.59 13.87 12.66 50.76 14.62 14.71 49.67 14.25 13.69 2 0 -3.09 -999 ? O7 2PE A 501s >VAL^A 193 47.38 17.67 7.31 46.56 19.56 6.46 46.97 18.61 6.88 3 0 11.24 -999 ? C8 2PE A 501 >ALA^A 194 50.51 18.13 5.18 51.40 16.90 5.05 50.96 17.51 5.11 2 0 10.76 -999 ? C8 2PE A 501 >PHE^A 195 48.95 22.12 3.04 46.36 22.36 4.08 47.65 22.24 3.56 3 0 14.67 -999 ? C8 2PE A 501 >ASN^A 196 53.23 19.17 -1.65 54.97 18.64 -2.74 54.10 18.90 -2.20 2 0 17.94 -999 ? O10 2PE A 500 >LEU.A 197 56.23 23.92 0.44 55.29 24.65 2.25 55.76 24.28 1.35 3 0 14.90 -999 ? O10 2PE A 500 >SER.A 198 57.29 22.42 -3.86 56.26 20.59 -5.07 56.77 21.51 -4.47 2 0 20.13 -999 ? O10 2PE A 500 >SER.A 199 55.16 24.91 -5.90 52.99 25.25 -4.81 54.08 25.08 -5.36 2 0 21.47 -999 ? O10 2PE A 500 >LEU.A 200 56.96 28.01 -2.50 55.55 28.41 -0.89 56.25 28.21 -1.70 3 0 19.03 -999 ? O7 2PE A 500 >PRO.A 201 57.75 31.86 -5.61 58.60 29.70 -5.54 58.18 30.78 -5.58 3 0 23.49 -999 ? O7 2PE A 500 >ASP.A 202 63.63 28.07 -6.76 65.17 26.76 -6.06 64.40 27.42 -6.41 2 0 23.38 -999 ? O10 2PE A 500 >THR.A 203 64.51 30.32 -2.81 64.11 29.33 -0.94 64.31 29.83 -1.88 2 0 19.55 -999 ? O7 2PE A 500 >LYS.A 204 67.71 29.31 -4.59 67.41 33.09 -8.51 67.56 31.20 -6.55 2 0 28.60 -999 ? O7 2PE A 500 >GLY.A 205 69.44 27.76 -1.54 69.39 28.59 -1.55 69.42 28.17 -1.54 1 0 21.46 -999 ? C5 2PE A 500 >GLU.A 206 70.03 32.98 0.15 69.67 35.12 -0.06 69.85 34.05 0.05 2 0 23.40 -999 ? C5 2PE A 500 >THR.A 207 66.32 30.74 3.70 66.50 29.56 5.44 66.41 30.15 4.57 2 0 15.08 -999 ? C5 2PE A 500 >VAL^A 208 63.23 33.01 3.66 62.43 32.67 1.59 62.83 32.84 2.63 3 0 18.07 -999 ? C5 2PE A 500 >ASP^A 209 60.12 35.15 6.58 61.67 35.76 7.87 60.89 35.46 7.23 2 0 16.40 -999 ? C5 2PE A 500 >LEU^A 210 57.22 30.35 5.22 56.09 29.00 3.89 56.65 29.67 4.56 3 0 14.25 -999 ? O7 2PE A 500 >VAL^A 211 54.13 33.50 6.96 53.95 35.68 7.36 54.04 34.59 7.16 3 0 16.58 -999 ? O7 2PE A 500 >VAL^A 212 51.08 31.30 7.46 51.13 29.12 7.31 51.11 30.21 7.39 3 0 14.28 -999 ? C8 2PE A 500 >ASN^A 213 47.32 34.22 7.64 48.70 35.83 7.63 48.01 35.03 7.64 2 0 19.41 -999 ? O7 2PE A 500 >TYR^A 214 46.03 30.00 11.94 47.31 30.39 14.35 46.67 30.19 13.15 3 0 14.61 -999 ? C8 2PE A 500 >TRP^A 215 41.03 34.91 10.17 42.40 33.67 6.69 41.72 34.29 8.43 3 0 21.82 -999 ? O10 2PE A 501 >THR^A 216 40.73 31.46 15.23 42.57 32.10 16.17 41.65 31.78 15.70 2 0 17.27 -999 ? C12 2PE A 501 >SER.A 217 37.85 32.26 17.56 38.51 31.34 19.67 38.18 31.80 18.61 2 0 18.73 -999 ? C12 2PE A 501 >GLU.A 218 41.98 34.66 19.88 42.74 34.31 21.86 42.36 34.48 20.87 2 0 19.33 -999 ? C12 2PE A 501 >GLY^A 219 40.51 36.37 14.99 40.91 35.72 15.21 40.71 36.04 15.10 1 0 22.13 -999 ? C12 2PE A 501 >LYS^A 220 43.28 36.19 12.40 45.03 38.52 6.73 44.16 37.36 9.57 2 0 23.63 -999 ? C8 2PE A 500 >GLN^A 221 45.65 33.51 15.40 45.40 34.51 17.22 45.52 34.01 16.31 2 0 18.26 -999 ? C6 2PE A 500 >ALA^A 222 50.03 34.27 11.90 50.69 35.57 11.45 50.36 34.92 11.67 2 0 16.71 -999 ? C6 2PE A 500 >TYR^A 223 51.94 30.21 13.99 50.56 29.81 16.43 51.25 30.01 15.21 3 0 11.08 -999 ? C6 2PE A 500 >LYS^A 224 56.31 32.58 10.88 57.19 38.79 10.99 56.75 35.68 10.94 2 0 17.87 -999 ? C5 2PE A 500 >LEU^A 225 57.92 28.46 9.42 55.87 27.62 9.62 56.89 28.04 9.52 3 0 9.48 -999 ? O7 2PE A 500 >LYS^A 226 61.92 29.62 8.04 64.29 34.14 9.59 63.10 31.88 8.82 2 0 14.63 -999 ? C5 2PE A 500 >TYR^A 227 60.26 27.41 2.66 59.96 25.80 0.40 60.11 26.60 1.53 3 0 15.42 -999 ? O7 2PE A 500 >ASN.A 228 65.89 26.69 2.79 67.60 26.85 1.48 66.74 26.77 2.14 2 0 17.82 -999 ? C5 2PE A 500 >SER.A 229 63.69 25.22 -1.14 62.71 26.83 -2.63 63.20 26.02 -1.88 2 0 19.73 -999 ? O10 2PE A 500 >ASP.A 230 68.24 23.64 -0.66 69.69 22.14 -0.84 68.96 22.89 -0.75 2 0 19.53 -999 ? O10 2PE A 500 >LYS.A 231 65.69 20.29 1.90 61.98 15.80 -0.06 63.83 18.04 0.92 2 0 15.53 -999 ? O10 2PE A 500 >THR.A 232 69.34 19.56 2.61 71.09 19.27 1.44 70.21 19.41 2.03 2 0 18.34 -999 ? O10 2PE A 500 >LYS.A 233 69.99 22.93 4.30 73.47 26.45 1.22 71.73 24.69 2.76 2 0 20.43 -999 ? C2 2PE A 500 >MET?A 234 66.80 22.76 6.39 63.37 24.31 5.60 65.09 23.54 5.99 2 0 11.84 -999 ? O7 2PE A 500 >ASN.A 248 60.95 39.67 -10.81 59.01 38.79 -10.85 59.98 39.24 -10.83 2 0 32.01 -999 ? O7 2PE A 500 >ILE.A 249 58.98 39.34 -5.95 58.56 40.43 -5.13 58.77 39.89 -5.54 3 0 28.44 -999 ? O7 2PE A 500 >THR.A 250 62.77 36.76 -5.94 61.75 35.19 -7.05 62.26 35.97 -6.49 2 0 27.08 -999 ? O7 2PE A 500 >ASP.A 251 65.38 38.24 -9.67 64.16 36.70 -10.44 64.77 37.47 -10.06 2 0 31.10 -999 ? O7 2PE A 500 >MET?A 252 66.36 41.14 -6.03 65.74 44.13 -8.91 66.05 42.64 -7.47 2 0 34.39 -999 ? C5 2PE A 500 >LYS.A 253 66.36 42.24 -2.44 70.69 39.01 0.46 68.53 40.63 -0.99 2 0 25.81 -999 ? C5 2PE A 500