REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-APR-07 2PIF COMPND UPF0317 PROTEIN PSPTO_5379; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SYRINGAE PV. TOMATO; SOURCE 3 ORGANISM_TAXID: 223283; SOURCE 4 STRAIN: DC3000; SOURCE 5 GENE: PSPTO_5379; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.SEETHARAMAN,M.ABASHIDZE,F.FOROUHAR,D.WANG,Y.FANG,K.CUNNINGHAM,L- AUTHOR 2 C.MA,R.XIA,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE,J.F.HUNT, AUTHOR 3 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 37 8 HET MSE A 91 8 HET MSE A 117 8 HET MSE A 150 8 HET MSE A 167 8 HET MSE A 171 8 HET MSE A 241 8 HET MSE A 256 8 HET MSE B 37 8 HET MSE B 91 8 HET MSE B 117 8 HET MSE B 150 8 HET MSE B 167 8 HET MSE B 171 8 HET MSE B 241 8 HET MSE B 256 8 >ALA~A 7 5.25 -0.04 68.31 4.10 0.01 67.30 4.68 -0.02 67.81 2 0 1000.00 -999 ? >ARG~A 8 10.80 3.78 65.61 10.31 1.91 63.22 10.55 2.84 64.42 2 0 1000.00 -999 ? >GLN~A 9 2.89 4.96 64.01 3.42 4.69 61.96 3.16 4.83 62.99 2 0 1000.00 -999 ? >SER~A 10 2.60 4.53 69.23 0.98 2.73 69.03 1.79 3.63 69.13 2 0 1000.00 -999 ? >ALA~A 11 5.56 5.58 71.39 6.94 4.91 71.40 6.25 5.24 71.40 2 0 1000.00 -999 ? >ILE~A 12 6.13 8.78 67.74 7.49 9.37 67.51 6.81 9.08 67.63 3 0 1000.00 -999 ? >ALA~A 13 2.18 9.33 69.61 1.06 8.32 69.31 1.62 8.83 69.46 2 0 1000.00 -999 ? >ALA~A 14 2.45 9.21 73.41 2.88 7.99 74.21 2.66 8.60 73.81 2 0 1000.00 -999 ? >ALA~A 15 5.32 11.67 73.07 6.60 11.43 72.25 5.96 11.55 72.66 2 0 1000.00 -999 ? >ARG~A 16 3.13 14.26 67.13 2.13 11.80 65.59 2.63 13.03 66.36 2 0 1000.00 -999 ? >GLU~A 17 -0.53 11.31 72.70 -2.32 12.09 71.95 -1.42 11.70 72.32 2 0 1000.00 -999 ? >ALA~A 18 2.53 14.27 76.60 3.75 13.45 77.04 3.14 13.86 76.82 2 0 1000.00 -999 ? >ARG~A 19 6.80 17.37 72.66 6.97 15.32 70.40 6.88 16.35 71.53 2 0 1000.00 -999 ? >GLY~A 20 0.82 18.46 74.05 1.04 18.36 74.90 0.93 18.41 74.48 1 0 1000.00 -999 ? >THR~A 21 -0.55 18.49 77.60 -1.18 16.69 78.55 -0.86 17.59 78.08 2 0 1000.00 -999 ? >TYR~A 22 4.08 18.61 79.44 4.54 15.98 80.31 4.31 17.29 79.87 3 0 1000.00 -999 ? >ARG~A 23 1.07 23.45 72.41 2.62 22.96 69.81 1.85 23.21 71.11 2 0 1000.00 -999 ? >ASN~A 24 -2.74 22.12 77.62 -2.93 21.63 75.55 -2.84 21.88 76.59 2 0 1000.00 -999 ? >GLY.A 25 -0.13 23.98 81.20 -0.17 23.25 81.01 -0.15 23.61 81.11 1 0 1000.00 -999 ? >LEU.A 26 -0.30 19.17 82.05 -0.55 17.30 83.10 -0.42 18.23 82.57 3 0 1000.00 -999 ? >VAL.A 27 2.63 20.18 85.41 3.41 21.96 86.40 3.02 21.07 85.91 3 0 1000.00 -999 ? >THR.A 28 3.87 16.68 86.22 2.91 14.88 85.50 3.39 15.78 85.86 2 0 1000.00 -999 ? >PRO.A 29 7.11 14.92 88.60 6.62 15.19 86.45 6.87 15.06 87.52 3 0 1000.00 -999 ? >THR.A 30 8.18 13.31 82.94 9.34 14.79 81.90 8.76 14.05 82.42 2 0 1000.00 -999 ? >ALA.A 31 9.75 10.27 84.59 10.11 10.14 86.08 9.93 10.20 85.34 2 0 1000.00 -999 ? >GLY.A 32 8.33 7.29 82.71 8.10 8.06 82.64 8.21 7.67 82.68 1 0 1000.00 -999 ? >VAL.A 33 5.82 9.37 80.75 5.20 11.47 80.79 5.51 10.42 80.77 3 0 1000.00 -999 ? >ALA.A 34 6.51 7.94 77.30 6.64 8.99 76.20 6.57 8.47 76.75 2 0 1000.00 -999 ? >PRO.A 35 6.60 3.98 79.05 7.92 5.18 77.71 7.26 4.58 78.38 3 0 1000.00 -999 ? >GLY.A 36 11.20 4.24 75.17 10.95 4.96 75.39 11.08 4.60 75.28 1 0 1000.00 -999 ? >MET?A 37 11.38 7.91 74.28 9.69 7.92 71.40 10.54 7.92 72.84 2 0 1000.00 -999 ? >THR.A 38 14.52 10.00 74.68 16.33 10.18 73.52 15.42 10.09 74.10 2 0 1000.00 -999 ? >GLN^A 39 12.44 11.43 78.59 10.99 11.61 80.15 11.72 11.52 79.37 2 0 1000.00 -999 ? >ALA^A 40 16.40 15.79 77.21 16.63 16.40 75.84 16.51 16.09 76.53 2 0 1000.00 -999 ? >ASN^A 41 18.99 18.42 80.33 19.12 16.71 81.61 19.06 17.57 80.97 2 0 1000.00 -999 ? >LEU^A 42 15.99 22.61 78.19 15.27 24.40 77.15 15.63 23.51 77.67 3 0 1000.00 -999 ? >ILE^A 43 20.74 25.26 79.23 22.09 25.70 79.29 21.41 25.48 79.26 3 0 1000.00 -999 ? >ALA^A 44 18.56 28.41 76.59 17.11 28.67 76.27 17.84 28.54 76.43 2 0 1000.00 -999 ? >LEU^A 45 22.32 31.05 76.82 23.21 30.27 78.62 22.76 30.66 77.72 3 0 1000.00 -999 ? >PRO^A 46 20.65 35.71 76.60 21.17 34.16 75.10 20.91 34.93 75.85 3 0 1000.00 -999 ? >ARG~A 47 24.17 35.01 67.88 27.08 35.31 66.94 25.62 35.16 67.41 2 0 1000.00 -999 ? >ASP~A 48 26.26 37.27 73.81 28.18 37.85 74.47 27.22 37.56 74.14 2 0 1000.00 -999 ? >TRP~A 49 25.61 36.03 78.20 28.23 35.10 80.99 26.92 35.57 79.59 3 0 1000.00 -999 ? >ALA~A 50 25.53 30.60 73.85 24.49 30.63 72.73 25.01 30.61 73.29 2 0 1000.00 -999 ? >TYR~A 51 31.33 31.48 71.67 33.91 30.55 71.07 32.62 31.02 71.37 3 0 1000.00 -999 ? >ASP~A 52 30.04 31.08 77.30 30.78 33.06 77.13 30.41 32.07 77.21 2 0 1000.00 -999 ? >PHE~A 53 26.08 25.89 77.32 25.29 23.28 77.99 25.68 24.58 77.65 3 0 1000.00 -999 ? >LEU~A 54 28.56 26.29 71.82 27.96 25.21 70.02 28.26 25.75 70.92 3 0 1000.00 -999 ? >LEU~A 55 33.28 26.79 74.12 35.44 26.75 73.90 34.36 26.77 74.01 3 0 1000.00 -999 ? >TYR~A 56 30.66 24.81 79.98 30.76 24.20 82.72 30.71 24.51 81.35 3 0 1000.00 -999 ? >ALA~A 57 29.74 21.63 75.93 28.45 21.75 75.13 29.10 21.69 75.53 2 0 1000.00 -999 ? >GLN~A 58 34.27 22.55 72.53 36.20 21.63 72.36 35.24 22.09 72.45 2 0 1000.00 -999 ? >ARG~A 59 36.90 24.25 76.72 38.63 26.67 75.96 37.77 25.46 76.34 2 0 1000.00 -999 ? >ASN~A 60 32.27 19.53 80.01 33.76 20.86 80.75 33.02 20.19 80.38 2 0 1000.00 -999 ? >PRO.A 61 33.06 15.59 75.89 31.37 16.76 76.78 32.21 16.17 76.34 3 0 1000.00 -999 ? >LYS.A 62 30.33 13.78 79.21 31.55 9.03 81.55 30.94 11.41 80.38 2 0 1000.00 -999 ? >ALA.A 63 28.47 16.25 81.46 29.19 17.21 82.40 28.83 16.73 81.93 2 0 1000.00 -999 ? >CYH.A 64 26.86 18.20 78.65 27.57 20.42 80.22 27.21 19.31 79.43 2 0 1000.00 -999 ? >PRO.A 65 25.27 14.32 77.15 26.30 16.14 76.38 25.79 15.23 76.76 3 0 1000.00 -999 ? >ILE^A 66 25.02 19.01 72.25 25.06 20.46 71.84 25.04 19.74 72.04 3 0 1000.00 -999 ? >LEU^A 67 20.08 15.88 72.11 19.78 14.10 73.30 19.93 14.99 72.70 3 0 1000.00 -999 ? >ASP^A 68 19.24 19.28 68.91 19.11 19.86 66.88 19.17 19.57 67.90 2 0 1000.00 -999 ? >VAL^A 69 21.14 23.23 69.30 23.13 23.98 69.60 22.13 23.60 69.45 3 0 1000.00 -999 ? >SER.A 70 18.35 25.42 67.92 17.54 27.00 69.60 17.94 26.21 68.76 2 0 1000.00 -999 ? >ASP.A 71 18.41 28.59 64.22 18.73 27.00 62.85 18.57 27.79 63.53 2 0 1000.00 -999 ? >ALA.A 72 19.22 31.82 67.14 19.98 32.99 66.55 19.60 32.40 66.85 2 0 1000.00 -999 ? >GLY.A 73 15.50 32.31 66.46 15.77 31.55 66.55 15.64 31.93 66.50 1 0 1000.00 -999 ? >SER.A 74 14.24 29.18 68.22 15.51 29.63 70.25 14.88 29.40 69.24 2 0 1000.00 -999 ? >PRO.A 75 9.98 27.61 69.75 12.14 27.95 69.37 11.06 27.78 69.56 3 0 1000.00 -999 ? >THR.A 76 11.66 24.23 67.44 11.33 25.61 65.77 11.50 24.92 66.60 2 0 1000.00 -999 ? >THR.A 77 14.08 21.32 67.38 14.34 20.09 69.14 14.21 20.71 68.26 2 0 1000.00 -999 ? >LEU.A 78 15.92 18.24 64.18 16.43 19.50 62.51 16.18 18.87 63.35 3 0 1000.00 -999 ? >LEU.A 79 14.78 16.26 69.31 16.88 16.76 69.50 15.83 16.51 69.40 3 0 1000.00 -999 ? >ALA.A 80 10.40 16.84 67.88 9.98 17.17 69.30 10.19 17.01 68.59 2 0 1000.00 -999 ? >GLU.A 81 8.30 18.08 62.14 10.03 19.04 61.35 9.16 18.56 61.74 2 0 1000.00 -999 ? >GLY.A 82 6.24 20.85 65.37 6.80 20.67 65.89 6.52 20.76 65.63 1 0 1000.00 -999 ? >SER.A 83 7.22 21.21 69.01 9.47 20.33 69.26 8.35 20.77 69.14 2 0 1000.00 -999 ? >ASP.A 84 6.45 25.46 70.89 6.94 27.51 71.06 6.70 26.49 70.97 2 0 1000.00 -999 ? >LEU.A 85 11.95 24.84 73.01 13.31 23.42 72.08 12.63 24.13 72.55 3 0 1000.00 -999 ? >ARG.A 86 9.10 30.82 73.23 7.05 31.66 71.13 8.07 31.24 72.18 2 0 1000.00 -999 ? >THR.A 87 5.68 25.54 76.21 4.34 26.29 74.68 5.01 25.92 75.44 2 0 1000.00 -999 ? >ASP.A 88 6.48 21.16 74.42 5.25 21.97 72.90 5.87 21.57 73.66 2 0 1000.00 -999 ? >ILE.A 89 9.55 22.05 79.13 11.03 21.93 79.25 10.29 21.99 79.19 3 0 1000.00 -999 ? >PRO.A 90 6.73 18.54 82.03 6.77 20.75 81.70 6.75 19.65 81.86 3 0 1000.00 -999 ? >MET?A 91 8.34 23.33 84.36 8.53 23.49 88.64 8.43 23.41 86.50 2 0 1000.00 -999 ? >TYR^A 92 10.23 26.37 81.18 9.14 25.33 78.82 9.68 25.85 80.00 3 0 1000.00 -999 ? >ARG^A 93 15.66 25.04 88.16 16.62 23.82 90.81 16.14 24.43 89.49 2 0 1000.00 -999 ? >ILE^A 94 13.10 32.06 84.72 12.15 32.75 83.97 12.62 32.40 84.34 3 0 1000.00 -999 ? >TRP^A 95 18.03 29.02 85.13 19.38 27.57 88.54 18.71 28.29 86.83 3 0 1000.00 -999 ? >ARG^A 96 15.65 37.91 86.25 13.28 37.39 84.39 14.47 37.65 85.32 2 0 1000.00 -999 ? >ASP.A 97 22.11 38.20 88.35 21.62 39.89 87.17 21.86 39.04 87.76 2 0 1000.00 -999 ? >GLY.A 98 23.33 33.42 88.46 22.67 33.72 88.68 23.00 33.57 88.57 1 0 1000.00 -999 ? >LYS^A 99 20.39 32.78 90.75 22.57 37.51 94.36 21.48 35.14 92.56 2 0 1000.00 -999 ? >LEU^A 100 16.64 29.69 90.90 14.80 28.66 90.38 15.72 29.17 90.64 3 0 1000.00 -999 ? >ALA^A 101 14.52 33.85 90.03 14.65 34.95 88.99 14.59 34.40 89.51 2 0 1000.00 -999 ? >GLU^A 102 10.93 33.36 87.45 9.62 34.77 86.60 10.28 34.06 87.02 2 0 1000.00 -999 ? >GLU^A 103 10.63 27.25 90.13 11.55 25.41 89.72 11.09 26.33 89.92 2 0 1000.00 -999 ? >VAL^A 104 7.01 28.58 85.50 7.11 29.94 83.80 7.06 29.26 84.65 3 0 1000.00 -999 ? >SER.A 105 4.88 26.20 83.42 3.26 25.57 85.10 4.07 25.89 84.26 2 0 1000.00 -999 ? >ASP.A 106 3.99 29.11 79.91 3.93 29.60 77.84 3.96 29.36 78.88 2 0 1000.00 -999 ? >ALA.A 107 8.48 30.05 79.20 9.73 29.21 79.04 9.11 29.63 79.12 2 0 1000.00 -999 ? >THR.A 108 7.02 32.03 76.28 5.26 31.85 75.03 6.14 31.94 75.65 2 0 1000.00 -999 ? >GLN~A 109 6.56 37.23 79.70 4.99 37.83 81.04 5.78 37.53 80.37 2 0 1000.00 -999 ? >ALA~A 110 10.79 34.83 79.58 11.19 33.71 80.52 10.99 34.27 80.05 2 0 1000.00 -999 ? >TRP~A 111 11.90 30.36 76.46 13.97 29.29 73.32 12.93 29.82 74.89 3 0 1000.00 -999 ? >ALA~A 112 10.68 37.06 74.72 9.25 37.57 74.86 9.97 37.32 74.79 2 0 1000.00 -999 ? >GLU~A 113 12.44 38.48 79.11 12.98 38.31 81.12 12.71 38.39 80.11 2 0 1000.00 -999 ? >HIS~A 114 17.52 37.91 75.92 18.19 38.54 77.81 17.85 38.22 76.87 3 0 1000.00 -999 ? >ASP.A 115 14.96 38.95 69.50 16.20 40.58 69.92 15.58 39.77 69.71 2 0 1000.00 -999 ? >ASP.A 116 19.68 36.52 69.37 20.60 37.46 71.03 20.14 36.99 70.20 2 0 1000.00 -999 ? >MET?A 117 17.89 33.02 72.36 17.20 33.62 75.68 17.54 33.32 74.02 2 0 1000.00 -999 ? >VAL.A 118 19.74 29.77 71.69 21.69 29.57 70.71 20.72 29.67 71.20 3 0 1000.00 -999 ? >ALA.A 119 18.23 26.50 72.91 16.81 26.12 72.54 17.52 26.31 72.73 2 0 1000.00 -999 ? >PHE.A 120 22.64 24.90 74.03 24.40 26.84 73.04 23.52 25.87 73.53 3 0 1000.00 -999 ? >LEU.A 121 17.83 19.52 73.23 15.77 20.18 73.27 16.80 19.85 73.25 3 0 1000.00 -999 ? >ILE.A 122 21.88 18.81 77.45 23.14 19.40 77.90 22.51 19.10 77.67 3 0 1000.00 -999 ? >GLY.A 123 21.19 14.28 76.90 21.62 14.43 76.23 21.41 14.35 76.57 1 0 1000.00 -999 ? >CYH.A 124 21.92 10.85 75.45 23.83 8.80 75.37 22.87 9.82 75.41 2 0 1000.00 -999 ? >SER.A 125 19.65 8.66 73.29 18.52 8.10 71.22 19.08 8.38 72.26 2 0 1000.00 -999 ? >PHE.A 126 23.02 4.15 75.92 23.87 2.29 77.85 23.45 3.22 76.88 3 0 1000.00 -999 ? >THR.A 127 19.68 4.95 78.55 17.51 5.03 78.25 18.60 4.99 78.40 2 0 1000.00 -999 ? >PHE~A 128 22.79 3.88 82.45 22.55 5.91 84.36 22.67 4.89 83.40 3 0 1000.00 -999 ? >GLU~A 129 18.26 4.45 84.34 16.85 5.73 85.31 17.55 5.09 84.83 2 0 1000.00 -999 ? >THR~A 130 16.69 -0.04 80.68 15.63 0.17 78.79 16.16 0.07 79.73 2 0 1000.00 -999 ? >PRO~A 131 20.86 -0.86 79.68 19.07 -2.03 80.29 19.96 -1.44 79.99 3 0 1000.00 -999 ? >LEU~A 132 20.38 -1.21 84.96 22.33 -0.38 85.45 21.35 -0.80 85.21 3 0 1000.00 -999 ? >GLN~A 133 15.38 -1.18 85.74 13.64 0.02 85.50 14.51 -0.58 85.62 2 0 1000.00 -999 ? >GLU~A 134 16.30 -5.07 79.96 16.81 -5.30 77.92 16.55 -5.19 78.94 2 0 1000.00 -999 ? >ALA~A 135 19.73 -7.56 84.11 21.15 -6.97 84.19 20.44 -7.27 84.15 2 0 1000.00 -999 ? >GLY~A 136 17.60 -7.51 87.25 18.24 -7.00 87.18 17.92 -7.26 87.21 1 0 1000.00 -999 ? >ILE.A 137 20.49 -3.90 88.34 21.85 -3.47 88.09 21.17 -3.68 88.22 3 0 1000.00 -999 ? >GLU.A 138 15.95 -1.81 92.37 15.01 -2.65 94.06 15.48 -2.23 93.21 2 0 1000.00 -999 ? >VAL~A 139 16.60 1.51 89.77 16.87 2.55 87.87 16.74 2.03 88.82 3 0 1000.00 -999 ? >ARG~A 140 15.22 2.34 96.12 17.32 0.21 96.75 16.27 1.28 96.44 2 0 1000.00 -999 ? >HIS~A 141 15.33 7.09 90.30 15.82 7.02 88.26 15.58 7.06 89.28 3 0 1000.00 -999 ? >ILE~A 142 12.50 3.44 88.37 12.56 3.23 86.93 12.53 3.33 87.65 3 0 1000.00 -999 ? >THR~A 143 10.92 1.51 92.06 11.84 -0.12 93.13 11.38 0.69 92.60 2 0 1000.00 -999 ? >ASP~A 144 10.11 5.21 94.83 11.27 3.82 95.94 10.69 4.52 95.39 2 0 1000.00 -999 ? >GLY.A 145 7.47 7.45 92.08 8.15 7.50 92.70 7.81 7.47 92.39 1 0 1000.00 -999 ? >CYH.A 146 10.71 9.31 92.52 12.02 9.37 94.98 11.37 9.34 93.75 2 0 1000.00 -999 ? >ASN.A 147 12.83 13.28 90.84 11.06 14.03 89.94 11.94 13.66 90.39 2 0 1000.00 -999 ? >VAL.A 148 16.55 10.45 90.77 18.23 10.37 89.36 17.39 10.41 90.06 3 0 1000.00 -999 ? >PRO.A 149 19.17 10.16 94.28 18.30 11.78 93.00 18.73 10.97 93.64 3 0 1000.00 -999 ? >MET?A 150 21.40 14.55 92.00 19.22 15.64 88.49 20.31 15.09 90.24 2 0 1000.00 -999 ? >TYR.A 151 24.25 14.28 95.28 22.49 12.51 96.56 23.37 13.39 95.92 3 0 1000.00 -999 ? >ARG.A 152 24.44 22.22 93.48 24.77 25.21 94.06 24.61 23.71 93.77 2 0 1000.00 -999 ? >THR.A 153 30.21 17.60 93.27 30.42 16.29 91.57 30.32 16.95 92.42 2 0 1000.00 -999 ? >ASN.A 154 34.45 18.70 95.12 34.94 16.64 95.24 34.70 17.67 95.18 2 0 1000.00 -999 ? >ARG.A 155 34.75 14.15 89.86 35.65 11.22 90.07 35.20 12.69 89.97 2 0 1000.00 -999 ? >ALA.A 156 35.42 21.06 88.36 36.58 22.01 88.61 36.00 21.54 88.48 2 0 1000.00 -999 ? >CYH.A 157 34.40 21.09 84.70 31.66 20.51 84.58 33.03 20.80 84.64 2 0 1000.00 -999 ? >ARG.A 158 39.69 22.23 81.24 41.47 20.28 82.82 40.58 21.25 82.03 2 0 1000.00 -999 ? >PRO.A 159 38.08 26.58 82.92 36.30 25.56 82.08 37.19 26.07 82.50 3 0 1000.00 -999 ? >ALA.A 160 35.04 27.99 78.68 34.13 27.09 77.84 34.58 27.54 78.26 2 0 1000.00 -999 ? >GLY.A 161 34.67 31.73 78.18 34.82 31.27 78.88 34.74 31.50 78.53 1 0 1000.00 -999 ? >ARG.A 162 31.52 36.51 79.93 29.67 36.95 77.53 30.59 36.73 78.73 2 0 1000.00 -999 ? >LEU.A 163 30.65 28.97 81.25 28.56 29.33 80.83 29.61 29.15 81.04 3 0 1000.00 -999 ? >HIS.A 164 33.67 29.25 86.56 32.94 30.77 87.82 33.30 30.01 87.19 3 0 1000.00 -999 ? >GLY.A 165 31.52 25.17 87.44 32.09 24.73 87.07 31.80 24.95 87.26 1 0 1000.00 -999 ? >GLU^A 166 29.56 21.57 90.97 28.85 23.46 91.58 29.21 22.52 91.28 2 0 1000.00 -999 ? >MET?A 167 29.78 18.61 87.53 30.93 14.67 86.31 30.35 16.64 86.92 2 0 1000.00 -999 ? >VAL^A 168 26.36 17.44 88.69 24.66 18.72 89.04 25.51 18.08 88.87 3 0 1000.00 -999 ? >VAL^A 169 25.76 13.73 89.16 27.57 13.22 90.22 26.67 13.47 89.69 3 0 1000.00 -999 ? >SER^A 170 22.73 11.47 89.56 22.34 10.27 87.50 22.53 10.87 88.53 2 0 1000.00 -999 ? >MET?A 171 23.04 8.46 91.88 22.64 6.79 95.16 22.84 7.62 93.52 2 0 1000.00 -999 ? >ARG^A 172 20.51 4.90 88.32 21.00 7.61 86.97 20.76 6.25 87.65 2 0 1000.00 -999 ? >PRO^A 173 20.56 3.77 96.06 21.86 3.01 94.41 21.21 3.39 95.23 3 0 1000.00 -999 ? >ILE^A 174 24.51 -0.66 92.13 24.20 -0.46 91.34 24.35 -0.56 91.74 3 0 1000.00 -999 ? >PRO^A 175 22.52 -4.92 93.81 23.68 -3.39 94.95 23.10 -4.16 94.38 3 0 1000.00 -999 ? >ALA.A 176 27.51 -4.75 96.29 27.94 -5.23 97.66 27.73 -4.99 96.98 2 0 1000.00 -999 ? >ASP.A 177 27.26 -9.19 94.41 25.19 -9.50 94.14 26.23 -9.35 94.28 2 0 1000.00 -999 ? >ARG~A 178 24.21 -8.32 91.10 22.10 -8.47 88.86 23.16 -8.40 89.98 2 0 1000.00 -999 ? >VAL~A 179 28.50 -2.91 91.04 29.41 -1.68 92.61 28.95 -2.30 91.83 3 0 1000.00 -999 ? >ALA~A 180 31.06 -4.21 88.55 31.92 -5.46 88.72 31.49 -4.84 88.63 2 0 1000.00 -999 ? >GLU~A 181 26.32 -6.56 86.65 25.24 -8.39 86.52 25.78 -7.47 86.59 2 0 1000.00 -999 ? >ALA~A 182 26.38 -2.22 86.70 25.93 -1.71 88.07 26.15 -1.96 87.38 2 0 1000.00 -999 ? >SER~A 183 29.32 -0.05 85.68 31.72 -0.42 85.72 30.52 -0.24 85.70 2 0 1000.00 -999 ? >ALA~A 184 30.11 -2.29 82.70 30.57 -3.74 82.83 30.34 -3.02 82.76 2 0 1000.00 -999 ? >ILE~A 185 25.26 -2.86 82.37 23.99 -3.61 82.53 24.63 -3.24 82.45 3 0 1000.00 -999 ? >SER~A 186 26.19 1.34 81.55 26.98 2.12 83.73 26.59 1.73 82.64 2 0 1000.00 -999 ? >GLY~A 187 29.64 1.77 80.04 29.11 1.21 79.72 29.38 1.49 79.88 1 0 1000.00 -999 ? >ARG~A 188 27.35 -4.07 76.35 29.02 -5.45 78.55 28.18 -4.76 77.45 2 0 1000.00 -999 ? >HIS.A 193 28.71 8.01 75.98 27.57 6.60 74.92 28.14 7.31 75.45 3 0 1000.00 -999 ? >GLY.A 194 27.84 6.41 79.89 28.61 6.30 80.00 28.23 6.36 79.94 1 0 1000.00 -999 ? >ALA.A 195 30.44 5.04 82.32 31.92 4.80 81.99 31.18 4.92 82.15 2 0 1000.00 -999 ? >PRO.A 196 29.25 3.74 86.26 30.06 5.61 85.39 29.66 4.67 85.82 3 0 1000.00 -999 ? >VAL.A 197 32.14 8.90 87.14 30.89 10.70 87.00 31.51 9.80 87.07 3 0 1000.00 -999 ? >HIS^A 198 32.79 8.35 93.02 33.41 7.81 94.94 33.10 8.08 93.98 3 0 1000.00 -999 ? >ILE^A 199 32.08 3.02 91.98 31.82 1.85 91.23 31.95 2.43 91.61 3 0 1000.00 -999 ? >GLY.A 200 31.45 4.32 96.47 31.24 5.00 96.17 31.34 4.66 96.32 1 0 1000.00 -999 ? >GLU~A 201 34.44 6.30 100.51 33.69 6.84 102.40 34.07 6.57 101.45 2 0 1000.00 -999 ? >PRO~A 202 28.46 8.63 99.62 30.40 9.32 98.76 29.43 8.97 99.19 3 0 1000.00 -999 ? >GLY~A 203 32.54 12.25 100.28 32.63 11.87 99.59 32.58 12.06 99.93 1 0 1000.00 -999 ? >ARG~A 204 37.12 10.08 99.09 38.57 7.44 99.69 37.84 8.76 99.39 2 0 1000.00 -999 ? >LEU~A 205 31.60 13.17 94.74 31.60 12.38 92.72 31.60 12.77 93.73 3 0 1000.00 -999 ? >GLY~A 206 32.16 16.58 97.91 31.64 15.92 97.76 31.90 16.25 97.83 1 0 1000.00 -999 ? >ILE.A 207 28.20 13.84 97.97 27.22 13.25 97.08 27.71 13.54 97.52 3 0 1000.00 -999 ? >ASN.A 208 29.08 16.58 103.20 29.99 15.96 105.03 29.54 16.27 104.12 2 0 1000.00 -999 ? >ASP.A 209 24.36 14.80 103.84 23.13 14.05 105.39 23.74 14.42 104.62 2 0 1000.00 -999 ? >LEU.A 210 23.48 10.18 100.08 24.94 9.56 98.62 24.21 9.87 99.35 3 0 1000.00 -999 ? >SER.A 211 19.88 12.31 102.14 20.46 12.93 104.42 20.17 12.62 103.28 2 0 1000.00 -999 ? >ARG.A 212 20.86 17.47 104.51 18.69 19.56 105.14 19.78 18.51 104.83 2 0 1000.00 -999 ? >PRO.A 213 18.25 14.85 97.15 20.09 15.86 97.88 19.17 15.36 97.52 3 0 1000.00 -999 ? >ASP.A 214 22.18 19.83 94.96 23.80 19.70 96.28 22.99 19.76 95.62 2 0 1000.00 -999 ? >PHE.A 215 19.97 19.40 91.34 21.83 21.43 90.87 20.90 20.42 91.11 3 0 1000.00 -999 ? >GLY.A 216 15.64 15.64 92.75 15.82 16.04 93.40 15.73 15.84 93.07 1 0 1000.00 -999 ? >ASP.A 217 12.95 12.79 95.43 11.64 13.84 94.17 12.30 13.31 94.80 2 0 1000.00 -999 ? >ALA.A 218 16.46 11.58 98.04 16.80 12.04 99.45 16.63 11.81 98.75 2 0 1000.00 -999 ? >VAL.A 219 16.10 7.81 98.22 16.72 7.32 96.20 16.41 7.56 97.21 3 0 1000.00 -999 ? >SER.A 220 16.95 5.09 100.72 15.21 3.39 100.66 16.08 4.24 100.69 2 0 1000.00 -999 ? >ILE.A 221 21.32 3.65 100.08 22.72 3.93 100.38 22.02 3.79 100.23 3 0 1000.00 -999 ? >LYS.A 222 19.95 -0.62 101.81 20.98 -6.09 98.75 20.46 -3.35 100.28 2 0 1000.00 -999 ? >PRO.A 223 21.56 -2.41 105.33 22.38 -1.10 103.73 21.97 -1.75 104.53 3 0 1000.00 -999 ? >GLY.A 224 24.45 -3.62 101.42 24.09 -2.91 101.15 24.27 -3.26 101.29 1 0 1000.00 -999 ? >GLU^A 225 21.54 -1.52 98.09 19.71 -0.63 97.49 20.63 -1.08 97.79 2 0 1000.00 -999 ? >VAL^A 226 26.87 0.89 97.05 28.91 0.29 96.67 27.89 0.59 96.86 3 0 1000.00 -999 ? >PRO^A 227 27.56 5.19 97.46 26.37 3.82 96.14 26.97 4.51 96.80 3 0 1000.00 -999 ? >VAL^A 228 27.12 4.83 92.07 27.44 3.06 90.82 27.28 3.94 91.45 3 0 1000.00 -999 ? >PHE^A 229 27.85 9.18 92.57 27.43 9.16 95.34 27.64 9.17 93.96 3 0 1000.00 -999 ? >TRP^A 230 26.39 6.26 84.85 24.96 4.28 87.93 25.67 5.27 86.39 3 0 1000.00 -999 ? >ALA^A 231 27.26 12.63 85.05 28.33 13.00 84.07 27.80 12.82 84.56 2 0 1000.00 -999 ? >CYH.A 232 23.90 14.22 84.22 22.55 15.32 86.45 23.22 14.77 85.34 2 0 1000.00 -999 ? >GLY.A 233 22.47 17.07 82.15 22.38 17.06 82.89 22.42 17.06 82.52 1 0 1000.00 -999 ? >VAL~A 234 21.74 19.48 84.99 20.62 18.39 86.53 21.18 18.94 85.76 3 0 1000.00 -999 ? >THR~A 235 25.49 20.15 85.14 27.38 19.16 84.67 26.44 19.65 84.90 2 0 1000.00 -999 ? >PRO~A 236 24.17 21.88 81.36 24.72 22.64 83.36 24.44 22.26 82.36 3 0 1000.00 -999 ? >GLN~A 237 20.13 23.91 85.57 18.41 22.84 86.24 19.27 23.38 85.90 2 0 1000.00 -999 ? >ALA~A 238 25.49 24.47 88.32 26.34 23.25 88.64 25.91 23.86 88.48 2 0 1000.00 -999 ? >ALA~A 239 27.43 26.55 85.79 27.73 26.14 84.35 27.58 26.35 85.07 2 0 1000.00 -999 ? >VAL~A 240 24.74 29.19 85.66 22.71 29.40 84.89 23.73 29.30 85.27 3 0 1000.00 -999 ? >MET?A 241 25.05 29.54 89.45 22.47 26.98 91.76 23.76 28.26 90.61 2 0 1000.00 -999 ? >ALA~A 242 28.84 29.58 89.67 29.70 28.31 89.61 29.27 28.95 89.64 2 0 1000.00 -999 ? >SER~A 243 29.35 31.92 86.72 30.19 30.01 85.46 29.77 30.96 86.09 2 0 1000.00 -999 ? >GLY~A 244 26.63 34.49 87.36 26.78 34.09 86.69 26.71 34.29 87.02 1 0 1000.00 -999 ? >VAL.A 245 25.08 34.22 83.90 24.51 32.15 83.37 24.80 33.18 83.63 3 0 1000.00 -999 ? >PRO.A 246 24.59 38.23 82.37 23.31 36.78 83.46 23.95 37.50 82.91 3 0 1000.00 -999 ? >PHE^A 247 17.74 35.80 80.80 15.21 34.93 79.94 16.47 35.37 80.37 3 0 1000.00 -999 ? >ALA^A 248 19.29 31.61 81.23 20.43 30.76 81.80 19.86 31.18 81.51 2 0 1000.00 -999 ? >ILE^A 249 15.22 29.69 79.82 13.95 30.23 79.41 14.58 29.96 79.61 3 0 1000.00 -999 ? >THR^A 250 16.54 25.65 81.78 18.05 25.80 83.34 17.29 25.73 82.56 2 0 1000.00 -999 ? >HIS^A 251 15.16 20.67 82.54 16.89 19.61 83.06 16.03 20.14 82.80 3 0 1000.00 -999 ? >SER.A 252 13.30 22.13 86.37 11.71 23.84 87.03 12.51 22.98 86.70 2 0 1000.00 -999 ? >PRO.A 253 16.58 20.27 88.59 14.84 19.61 87.37 15.71 19.94 87.98 3 0 1000.00 -999 ? >GLY.A 254 12.59 16.06 86.88 12.59 16.69 86.37 12.59 16.38 86.63 1 0 1000.00 -999 ? >TYR.A 255 9.23 19.20 86.18 7.86 18.91 88.59 8.55 19.06 87.39 3 0 1000.00 -999 ? >MET?A 256 12.25 17.31 81.06 15.14 14.36 82.09 13.70 15.84 81.57 2 0 1000.00 -999 ? >PHE^A 257 11.94 18.76 75.07 11.08 18.91 72.41 11.51 18.83 73.74 3 0 1000.00 -999 ? >ILE^A 258 8.97 13.76 76.22 8.23 12.60 76.82 8.60 13.18 76.52 3 0 1000.00 -999 ? >THR.A 259 11.60 14.22 72.28 13.74 13.95 72.39 12.67 14.08 72.34 2 0 1000.00 -999 ? >ASP.A 260 10.01 12.64 68.02 8.25 13.82 68.26 9.13 13.23 68.14 2 0 1000.00 -999 ? >VAL.A 261 13.81 10.05 69.41 15.76 10.83 68.82 14.78 10.44 69.11 3 0 1000.00 -999 ? >PRO.A 262 13.03 5.99 68.49 13.61 7.08 70.36 13.32 6.54 69.43 3 0 1000.00 -999 ? >ALA.B 7 60.30 5.60 70.14 61.64 6.21 69.73 60.97 5.90 69.93 2 0 1000.00 -999 ? >ARG.B 8 59.42 5.99 77.34 59.93 3.29 78.70 59.67 4.64 78.02 2 0 1000.00 -999 ? >GLN~B 9 59.67 10.58 76.08 61.40 9.86 77.11 60.53 10.22 76.59 2 0 1000.00 -999 ? >SER~B 10 61.33 10.89 70.42 62.88 9.06 70.74 62.10 9.97 70.58 2 0 1000.00 -999 ? >ALA~B 11 58.29 11.43 68.19 57.06 10.55 68.17 57.68 10.99 68.18 2 0 1000.00 -999 ? >ILE~B 12 56.37 14.56 71.45 56.17 14.31 72.81 56.27 14.43 72.13 3 0 1000.00 -999 ? >ALA~B 13 60.67 15.79 70.24 61.91 15.00 70.64 61.29 15.40 70.44 2 0 1000.00 -999 ? >ALA~B 14 60.85 15.78 66.45 60.67 14.58 65.55 60.76 15.18 66.00 2 0 1000.00 -999 ? >ALA~B 15 57.52 17.61 66.54 56.24 17.14 67.22 56.88 17.38 66.88 2 0 1000.00 -999 ? >ARG~B 16 58.95 20.48 72.69 58.44 18.00 74.42 58.69 19.24 73.55 2 0 1000.00 -999 ? >GLU~B 17 64.29 20.14 65.78 65.55 18.59 65.09 64.92 19.36 65.43 2 0 1000.00 -999 ? >ALA~B 18 59.97 20.92 63.53 59.03 19.83 63.00 59.50 20.37 63.27 2 0 1000.00 -999 ? >ARG~B 19 54.34 22.74 67.01 54.97 20.60 69.12 54.66 21.67 68.06 2 0 1000.00 -999 ? >GLY~B 20 60.73 25.32 66.08 60.48 25.14 65.32 60.61 25.23 65.70 1 0 1000.00 -999 ? >THR~B 21 62.10 25.69 62.56 62.54 23.74 61.71 62.32 24.71 62.14 2 0 1000.00 -999 ? >TYR~B 22 57.40 24.70 60.82 57.49 22.09 59.75 57.44 23.40 60.28 3 0 1000.00 -999 ? >ARG~B 23 58.84 30.17 67.97 57.17 28.95 70.24 58.01 29.56 69.11 2 0 1000.00 -999 ? >ASN~B 24 63.38 29.99 63.26 63.72 29.89 65.37 63.55 29.94 64.32 2 0 1000.00 -999 ? >GLY.B 25 60.69 31.18 59.39 60.86 30.49 59.57 60.78 30.84 59.48 1 0 1000.00 -999 ? >LEU.B 26 61.80 26.51 58.32 62.98 25.17 57.10 62.39 25.84 57.71 3 0 1000.00 -999 ? >VAL.B 27 58.74 26.93 55.01 57.66 28.52 53.97 58.20 27.73 54.49 3 0 1000.00 -999 ? >THR.B 28 58.46 23.33 53.86 59.67 21.78 54.73 59.06 22.55 54.29 2 0 1000.00 -999 ? >PRO.B 29 56.40 20.72 50.94 56.30 21.19 53.11 56.35 20.96 52.02 3 0 1000.00 -999 ? >THR.B 30 54.73 19.24 56.49 53.32 19.66 58.07 54.02 19.45 57.28 2 0 1000.00 -999 ? >ALA.B 31 54.11 15.77 55.01 53.70 15.50 53.57 53.91 15.63 54.29 2 0 1000.00 -999 ? >GLY.B 32 56.39 13.09 56.38 56.19 13.67 56.85 56.29 13.38 56.61 1 0 1000.00 -999 ? >VAL.B 33 57.87 15.15 59.22 57.74 17.28 59.73 57.81 16.21 59.47 3 0 1000.00 -999 ? >ALA.B 34 57.48 14.12 62.88 56.80 15.30 63.55 57.14 14.71 63.21 2 0 1000.00 -999 ? >PRO.B 35 58.37 10.10 61.72 56.51 11.30 61.92 57.44 10.70 61.82 3 0 1000.00 -999 ? >GLY.B 36 53.58 9.27 64.22 53.57 10.09 64.05 53.57 9.68 64.13 1 0 1000.00 -999 ? >MET?B 37 52.47 12.70 65.33 53.89 13.22 68.40 53.18 12.96 66.87 2 0 1000.00 -999 ? >THR.B 38 48.92 13.89 64.60 46.97 13.53 65.47 47.94 13.71 65.03 2 0 1000.00 -999 ? >GLN.B 39 51.04 16.57 60.99 52.05 16.73 59.13 51.55 16.65 60.06 2 0 1000.00 -999 ? >ALA.B 40 45.91 19.29 62.12 45.40 19.67 63.51 45.66 19.48 62.82 2 0 1000.00 -999 ? >ASN.B 41 42.88 21.44 59.08 43.03 19.61 58.00 42.95 20.53 58.54 2 0 1000.00 -999 ? >LEU.B 42 44.86 26.04 61.58 45.20 27.90 62.65 45.03 26.97 62.12 3 0 1000.00 -999 ? >ILE.B 43 39.55 27.55 60.40 38.08 27.67 60.37 38.81 27.61 60.38 3 0 1000.00 -999 ? >ALA.B 44 41.03 31.02 63.23 42.39 31.62 63.56 41.71 31.32 63.40 2 0 1000.00 -999 ? >LEU.B 45 36.73 32.62 63.11 36.00 31.77 61.28 36.36 32.19 62.19 3 0 1000.00 -999 ? >PRO.B 46 37.32 37.51 63.31 37.07 35.91 64.82 37.20 36.71 64.06 3 0 1000.00 -999 ? >ARG~B 47 33.98 35.94 72.10 31.08 35.63 73.02 32.53 35.78 72.56 2 0 1000.00 -999 ? >ASP~B 48 31.35 37.98 66.04 29.35 38.20 65.39 30.35 38.09 65.71 2 0 1000.00 -999 ? >TRP~B 49 32.25 36.83 61.64 29.99 35.20 58.86 31.12 36.02 60.25 3 0 1000.00 -999 ? >ALA~B 50 33.65 31.57 65.95 34.58 31.84 67.13 34.12 31.71 66.54 2 0 1000.00 -999 ? >TYR~B 51 27.74 31.12 68.02 25.43 29.62 68.57 26.59 30.37 68.29 3 0 1000.00 -999 ? >ASP~B 52 29.00 31.13 62.48 27.72 32.79 62.71 28.36 31.96 62.60 2 0 1000.00 -999 ? >PHE~B 53 34.15 27.04 62.33 35.69 24.78 61.68 34.92 25.91 62.00 3 0 1000.00 -999 ? >LEU~B 54 31.89 26.62 67.70 32.55 25.68 69.55 32.22 26.15 68.63 3 0 1000.00 -999 ? >LEU~B 55 26.98 26.36 65.55 24.84 25.99 65.75 25.91 26.18 65.65 3 0 1000.00 -999 ? >TYR~B 56 29.84 24.82 59.62 29.84 24.28 56.86 29.84 24.55 58.24 3 0 1000.00 -999 ? >ALA~B 57 31.34 21.78 63.54 32.59 22.10 64.34 31.97 21.94 63.94 2 0 1000.00 -999 ? >GLN~B 58 26.78 21.58 67.15 25.30 20.04 67.24 26.04 20.81 67.19 2 0 1000.00 -999 ? >ARG~B 59 23.93 22.95 62.93 21.77 25.00 63.67 22.85 23.98 63.30 2 0 1000.00 -999 ? >ASN~B 60 29.30 19.35 59.53 27.62 20.43 58.81 28.46 19.89 59.17 2 0 1000.00 -999 ? >PRO.B 61 29.27 15.03 63.29 30.71 16.54 62.51 29.99 15.78 62.90 3 0 1000.00 -999 ? >LYS.B 62 32.63 13.99 60.00 31.27 9.84 62.09 31.95 11.91 61.04 2 0 1000.00 -999 ? >ALA.B 63 33.66 17.00 57.91 32.66 17.83 57.08 33.16 17.41 57.49 2 0 1000.00 -999 ? >CYH.B 64 34.94 19.14 60.78 33.79 21.22 59.29 34.37 20.18 60.03 2 0 1000.00 -999 ? >PRO.B 65 37.70 15.96 61.99 36.15 17.25 62.95 36.93 16.60 62.47 3 0 1000.00 -999 ? >ILE^B 66 36.66 20.27 67.17 36.17 21.51 67.61 36.41 20.89 67.39 3 0 1000.00 -999 ? >LEU^B 67 42.21 18.42 67.23 43.05 16.62 66.36 42.63 17.52 66.79 3 0 1000.00 -999 ? >ASP^B 68 42.44 21.78 70.53 42.58 22.86 72.33 42.51 22.32 71.43 2 0 1000.00 -999 ? >VAL^B 69 39.60 25.18 70.41 37.47 25.47 70.06 38.53 25.32 70.23 3 0 1000.00 -999 ? >SER.B 70 41.66 27.99 71.92 42.01 29.81 70.39 41.83 28.90 71.15 2 0 1000.00 -999 ? >ASP.B 71 40.70 30.93 75.74 41.23 29.26 76.91 40.97 30.10 76.32 2 0 1000.00 -999 ? >ALA.B 72 39.47 33.73 72.43 38.16 34.52 72.45 38.82 34.13 72.44 2 0 1000.00 -999 ? >GLY.B 73 42.59 35.87 72.10 42.63 35.08 72.22 42.61 35.47 72.16 1 0 1000.00 -999 ? >SER.B 74 44.95 33.01 72.94 45.61 31.25 74.46 45.28 32.13 73.70 2 0 1000.00 -999 ? >PRO.B 75 48.85 33.15 70.96 46.99 31.94 70.80 47.92 32.54 70.88 3 0 1000.00 -999 ? >THR.B 76 47.94 28.47 72.34 48.32 29.32 74.26 48.13 28.89 73.30 2 0 1000.00 -999 ? >THR.B 77 46.60 24.93 72.30 47.02 23.72 70.54 46.81 24.32 71.42 2 0 1000.00 -999 ? >LEU.B 78 45.56 21.49 75.55 44.45 22.55 77.07 45.00 22.02 76.31 3 0 1000.00 -999 ? >LEU.B 79 47.09 19.91 70.40 45.20 19.05 69.76 46.14 19.48 70.08 3 0 1000.00 -999 ? >ALA.B 80 51.26 21.30 72.01 51.67 21.69 70.59 51.47 21.50 71.30 2 0 1000.00 -999 ? >GLU.B 81 53.81 22.84 77.51 55.93 23.03 77.40 54.87 22.93 77.46 2 0 1000.00 -999 ? >GLY.B 82 54.75 25.94 74.39 54.19 25.69 73.89 54.47 25.81 74.14 1 0 1000.00 -999 ? >SER.B 83 53.59 26.14 70.77 51.47 25.04 70.24 52.53 25.59 70.50 2 0 1000.00 -999 ? >ASP.B 84 53.28 30.55 69.26 52.30 32.41 69.32 52.79 31.48 69.29 2 0 1000.00 -999 ? >LEU.B 85 48.18 29.04 66.78 47.18 27.20 67.28 47.68 28.12 67.03 3 0 1000.00 -999 ? >ARG.B 86 49.90 34.32 67.71 51.50 36.01 69.67 50.70 35.16 68.69 2 0 1000.00 -999 ? >THR.B 87 53.98 31.18 63.90 55.00 32.36 65.40 54.49 31.77 64.65 2 0 1000.00 -999 ? >ASP.B 88 54.24 26.68 65.53 55.30 27.60 67.12 54.77 27.14 66.33 2 0 1000.00 -999 ? >ILE.B 89 51.27 26.75 60.69 49.90 26.23 60.61 50.59 26.49 60.65 3 0 1000.00 -999 ? >PRO.B 90 55.31 24.53 58.03 54.58 26.62 58.42 54.95 25.58 58.23 3 0 1000.00 -999 ? >MET?B 91 52.40 28.70 55.76 53.75 30.42 53.06 53.07 29.56 54.41 2 0 1000.00 -999 ? >TYR^B 92 49.66 31.03 58.77 50.94 30.16 61.12 50.30 30.60 59.94 3 0 1000.00 -999 ? >ARG^B 93 44.94 28.77 51.89 44.34 27.39 49.23 44.64 28.08 50.56 2 0 1000.00 -999 ? >ILE^B 94 45.49 36.30 55.24 45.78 36.28 56.62 45.63 36.29 55.93 3 0 1000.00 -999 ? >TRP^B 95 41.55 32.09 54.74 40.44 30.37 51.38 40.99 31.23 53.06 3 0 1000.00 -999 ? >ARG^B 96 42.05 41.05 53.70 43.22 41.58 56.51 42.64 41.32 55.10 2 0 1000.00 -999 ? >ASP.B 97 35.33 39.84 51.36 34.21 41.42 52.18 34.77 40.63 51.77 2 0 1000.00 -999 ? >GLY.B 98 35.58 34.94 51.58 35.93 35.55 51.20 35.76 35.24 51.39 1 0 1000.00 -999 ? >LYS.B 99 38.17 35.21 48.80 35.11 40.26 46.44 36.64 37.74 47.62 2 0 1000.00 -999 ? >LEU.B 100 42.09 33.33 49.34 44.01 32.33 49.52 43.05 32.83 49.43 3 0 1000.00 -999 ? >ALA.B 101 43.80 37.78 50.13 43.44 38.94 51.08 43.62 38.36 50.60 2 0 1000.00 -999 ? >GLU^B 102 47.35 38.04 52.99 47.98 39.89 53.78 47.66 38.97 53.38 2 0 1000.00 -999 ? >GLU^B 103 48.68 31.94 50.57 49.16 30.26 49.43 48.92 31.10 50.00 2 0 1000.00 -999 ? >VAL^B 104 52.25 34.35 54.70 52.01 35.54 56.50 52.13 34.95 55.60 3 0 1000.00 -999 ? >SER.B 105 54.86 32.36 56.58 56.84 33.72 56.59 55.85 33.04 56.58 2 0 1000.00 -999 ? >ASP.B 106 54.92 35.26 60.13 54.68 35.90 62.13 54.80 35.58 61.13 2 0 1000.00 -999 ? >ALA~B 107 50.22 34.96 60.66 49.21 33.84 60.87 49.71 34.40 60.76 2 0 1000.00 -999 ? >THR~B 108 51.33 37.08 63.65 53.12 37.28 64.86 52.23 37.18 64.25 2 0 1000.00 -999 ? >GLN~B 109 52.57 41.11 60.76 53.29 42.03 62.55 52.93 41.57 61.65 2 0 1000.00 -999 ? >ALA~B 110 47.05 39.11 60.65 46.86 37.98 59.64 46.95 38.54 60.14 2 0 1000.00 -999 ? >TRP~B 111 47.07 34.55 63.57 45.06 32.70 66.39 46.06 33.63 64.98 3 0 1000.00 -999 ? >ALA~B 112 46.57 41.15 65.67 47.88 41.94 65.66 47.22 41.54 65.66 2 0 1000.00 -999 ? >GLU.B 113 44.48 42.73 61.09 43.94 42.49 59.07 44.21 42.61 60.08 2 0 1000.00 -999 ? >HIS.B 114 39.60 40.50 64.23 38.66 41.18 62.48 39.13 40.84 63.35 3 0 1000.00 -999 ? >ASP.B 115 42.34 41.87 70.63 43.88 43.16 69.90 43.11 42.52 70.26 2 0 1000.00 -999 ? >ASP.B 116 37.90 38.72 70.21 37.04 39.26 68.36 37.47 38.99 69.28 2 0 1000.00 -999 ? >MET?B 117 40.60 35.53 67.58 41.07 36.57 64.40 40.83 36.05 65.99 2 0 1000.00 -999 ? >VAL.B 118 39.56 31.94 68.26 37.74 31.27 69.25 38.65 31.60 68.75 3 0 1000.00 -999 ? >ALA.B 119 41.65 29.07 66.83 43.13 28.97 67.15 42.39 29.02 66.99 2 0 1000.00 -999 ? >PHE.B 120 37.73 26.58 65.57 35.60 27.92 66.81 36.67 27.25 66.19 3 0 1000.00 -999 ? >LEU.B 121 43.50 22.40 66.11 45.40 23.45 66.21 44.45 22.92 66.16 3 0 1000.00 -999 ? >ILE.B 122 39.84 20.90 61.60 38.43 21.03 62.04 39.14 20.96 61.82 3 0 1000.00 -999 ? >GLY.B 123 41.53 16.82 62.38 40.97 16.83 62.96 41.25 16.83 62.67 1 0 1000.00 -999 ? >CYH.B 124 41.59 13.27 63.66 39.99 10.91 63.48 40.79 12.09 63.57 2 0 1000.00 -999 ? >SER.B 125 44.32 11.33 65.45 43.35 10.74 67.61 43.84 11.03 66.53 2 0 1000.00 -999 ? >PHE.B 126 41.31 7.50 65.21 40.39 7.29 67.85 40.85 7.39 66.53 3 0 1000.00 -999 ? >THR.B 127 45.21 8.08 60.38 47.22 8.72 60.86 46.22 8.40 60.62 2 0 1000.00 -999 ? >PHE~B 128 42.49 6.29 56.47 41.90 8.40 54.73 42.19 7.35 55.60 3 0 1000.00 -999 ? >GLU~B 129 46.83 8.22 54.79 47.80 9.71 53.67 47.32 8.96 54.23 2 0 1000.00 -999 ? >THR~B 130 49.47 3.76 57.64 50.53 4.13 59.50 50.00 3.94 58.57 2 0 1000.00 -999 ? >PRO~B 131 46.01 1.81 59.42 47.43 1.39 57.76 46.72 1.60 58.59 3 0 1000.00 -999 ? >LEU~B 132 46.21 2.16 53.09 44.13 2.63 52.75 45.17 2.39 52.92 3 0 1000.00 -999 ? >GLN~B 133 50.85 3.65 53.15 52.11 5.20 53.87 51.48 4.43 53.51 2 0 1000.00 -999 ? >GLU~B 134 51.74 -0.81 57.35 51.72 -0.65 59.45 51.73 -0.73 58.40 2 0 1000.00 -999 ? >ALA.B 135 48.46 -3.78 52.92 46.94 -3.78 53.03 47.70 -3.78 52.97 2 0 1000.00 -999 ? >GLY.B 136 50.25 -2.66 49.76 49.54 -2.33 50.02 49.90 -2.50 49.89 1 0 1000.00 -999 ? >ILE.B 137 46.17 -0.08 49.84 45.58 -0.81 49.31 45.87 -0.44 49.58 3 0 1000.00 -999 ? >GLU.B 138 51.30 2.90 46.20 50.86 3.30 44.17 51.08 3.10 45.19 2 0 1000.00 -999 ? >VAL~B 139 48.96 6.00 49.02 48.54 6.84 50.99 48.75 6.42 50.00 3 0 1000.00 -999 ? >ARG~B 140 50.17 7.34 42.73 48.60 4.83 41.96 49.38 6.08 42.35 2 0 1000.00 -999 ? >HIS~B 141 48.92 11.66 48.71 48.51 11.34 50.74 48.72 11.50 49.73 3 0 1000.00 -999 ? >ILE~B 142 52.55 8.68 50.44 52.56 8.35 51.87 52.55 8.52 51.15 3 0 1000.00 -999 ? >THR~B 143 54.60 7.97 46.33 54.41 6.22 45.03 54.50 7.10 45.68 2 0 1000.00 -999 ? >ASP~B 144 54.00 11.62 43.19 53.53 9.99 41.86 53.77 10.80 42.53 2 0 1000.00 -999 ? >GLY.B 145 56.02 14.44 45.95 55.36 14.44 45.46 55.69 14.44 45.71 1 0 1000.00 -999 ? >CYH.B 146 52.58 16.02 46.13 52.78 15.89 43.33 52.68 15.96 44.73 2 0 1000.00 -999 ? >ASN.B 147 49.32 18.38 48.82 51.01 19.63 49.12 50.17 19.01 48.97 2 0 1000.00 -999 ? >VAL.B 148 46.56 14.77 48.33 45.13 14.01 49.79 45.85 14.39 49.06 3 0 1000.00 -999 ? >PRO.B 149 45.14 14.46 44.29 44.51 15.55 46.13 44.82 15.01 45.21 3 0 1000.00 -999 ? >MET?B 150 40.97 17.42 47.49 43.00 18.91 50.97 41.98 18.17 49.23 2 0 1000.00 -999 ? >TYR.B 151 38.25 16.58 44.13 40.40 15.45 42.76 39.32 16.01 43.44 3 0 1000.00 -999 ? >ARG.B 152 36.05 24.07 46.25 35.07 26.94 45.91 35.56 25.51 46.08 2 0 1000.00 -999 ? >THR.B 153 31.57 18.22 46.32 31.68 16.79 47.93 31.63 17.50 47.12 2 0 1000.00 -999 ? >ASN.B 154 27.25 18.01 44.41 27.25 15.88 44.41 27.25 16.95 44.41 2 0 1000.00 -999 ? >ARG.B 155 28.26 13.76 49.25 28.08 11.46 51.29 28.17 12.61 50.27 2 0 1000.00 -999 ? >ALA.B 156 26.16 20.52 51.28 24.94 21.41 51.00 25.55 20.97 51.14 2 0 1000.00 -999 ? >CYH.B 157 26.99 20.68 54.98 29.84 20.84 55.09 28.41 20.76 55.03 2 0 1000.00 -999 ? >ARG.B 158 22.25 20.42 60.68 20.55 20.59 63.24 21.40 20.51 61.96 2 0 1000.00 -999 ? >PRO.B 159 21.67 24.90 57.12 23.80 24.45 57.59 22.74 24.67 57.35 3 0 1000.00 -999 ? >ALA.B 160 24.98 26.86 60.98 26.22 26.18 61.57 25.60 26.52 61.27 2 0 1000.00 -999 ? >GLY.B 161 24.20 30.52 61.59 24.24 30.10 60.87 24.22 30.31 61.23 1 0 1000.00 -999 ? >ARG.B 162 26.66 35.96 60.26 28.57 36.84 62.50 27.62 36.40 61.38 2 0 1000.00 -999 ? >LEU.B 163 28.89 28.90 58.38 30.76 29.71 59.04 29.82 29.30 58.71 3 0 1000.00 -999 ? >HIS.B 164 25.88 28.92 53.16 26.19 30.51 51.82 26.04 29.72 52.49 3 0 1000.00 -999 ? >GLY.B 165 28.97 25.20 52.18 28.50 24.65 52.54 28.73 24.92 52.36 1 0 1000.00 -999 ? >GLU^B 166 30.22 23.01 48.25 31.95 24.16 48.70 31.08 23.59 48.47 2 0 1000.00 -999 ? >MET?B 167 31.95 19.03 52.02 31.61 14.87 53.01 31.78 16.95 52.51 2 0 1000.00 -999 ? >VAL^B 168 35.51 18.88 50.71 36.96 20.48 50.44 36.24 19.68 50.57 3 0 1000.00 -999 ? >VAL^B 169 36.68 15.28 50.23 35.04 14.41 49.08 35.86 14.85 49.65 3 0 1000.00 -999 ? >SER^B 170 40.16 13.75 49.82 40.65 12.28 51.72 40.41 13.02 50.77 2 0 1000.00 -999 ? >MET?B 171 40.87 11.35 46.95 41.80 10.13 43.65 41.33 10.74 45.30 2 0 1000.00 -999 ? >ARG^B 172 44.81 9.07 49.47 44.08 10.57 52.06 44.45 9.82 50.76 2 0 1000.00 -999 ? >PRO^B 173 44.66 7.74 42.96 43.47 6.47 44.34 44.06 7.10 43.65 3 0 1000.00 -999 ? >ILE^B 174 41.78 2.18 46.09 42.66 2.06 47.28 42.22 2.12 46.69 3 0 1000.00 -999 ? >PRO.B 175 45.34 -0.95 43.78 43.22 -0.39 43.47 44.28 -0.67 43.62 3 0 1000.00 -999 ? >ALA.B 176 39.67 -2.22 42.02 39.32 -2.60 40.59 39.50 -2.41 41.31 2 0 1000.00 -999 ? >ASP.B 177 40.81 -6.83 43.07 42.92 -6.59 43.01 41.87 -6.71 43.04 2 0 1000.00 -999 ? >ARG~B 178 44.34 -4.74 48.15 46.39 -6.55 49.56 45.37 -5.64 48.86 2 0 1000.00 -999 ? >VAL~B 179 38.88 -1.22 47.45 37.86 0.12 46.06 38.37 -0.55 46.75 3 0 1000.00 -999 ? >ALA~B 180 36.60 -3.52 49.47 36.24 -4.94 49.09 36.42 -4.23 49.28 2 0 1000.00 -999 ? >GLU~B 181 41.53 -4.27 51.42 43.30 -5.28 51.99 42.42 -4.78 51.71 2 0 1000.00 -999 ? >ALA~B 182 40.55 -0.15 51.91 40.85 0.55 50.59 40.70 0.20 51.25 2 0 1000.00 -999 ? >SER~B 183 37.19 1.15 53.16 35.49 -0.19 52.07 36.34 0.48 52.61 2 0 1000.00 -999 ? >ALA~B 184 36.81 -1.52 55.83 36.86 -3.01 55.57 36.83 -2.26 55.70 2 0 1000.00 -999 ? >ILE~B 185 41.60 -0.74 56.28 42.98 -1.13 56.10 42.29 -0.93 56.19 3 0 1000.00 -999 ? >SER~B 186 39.77 3.09 56.86 38.81 3.66 54.67 39.29 3.38 55.77 2 0 1000.00 -999 ? >GLY.B 187 36.66 2.56 58.98 37.29 2.10 59.30 36.97 2.33 59.14 1 0 1000.00 -999 ? >ARG.B 188 39.05 -1.81 63.57 41.55 -3.30 62.61 40.30 -2.55 63.09 2 0 1000.00 -999 ? >HIS.B 193 34.72 11.20 62.59 33.53 12.48 63.74 34.12 11.84 63.16 3 0 1000.00 -999 ? >GLY.B 194 37.14 7.53 58.59 36.34 7.41 58.46 36.74 7.47 58.53 1 0 1000.00 -999 ? >ALA.B 195 34.57 5.64 56.55 33.17 5.28 57.03 33.87 5.46 56.79 2 0 1000.00 -999 ? >PRO.B 196 36.46 5.00 52.90 34.81 6.38 53.54 35.64 5.69 53.22 3 0 1000.00 -999 ? >VAL.B 197 32.02 8.87 51.59 32.49 10.86 52.36 32.25 9.87 51.97 3 0 1000.00 -999 ? >HIS^B 198 31.44 9.06 45.75 30.58 8.76 43.86 31.01 8.91 44.81 3 0 1000.00 -999 ? >ILE^B 199 33.72 3.76 46.10 34.05 2.87 46.82 33.88 3.32 46.46 3 0 1000.00 -999 ? >GLY.B 200 33.21 5.51 41.90 33.32 6.27 42.20 33.26 5.89 42.05 1 0 1000.00 -999 ? >GLU.B 201 30.12 9.17 37.90 31.37 9.26 36.20 30.75 9.21 37.05 2 0 1000.00 -999 ? >PRO.B 202 34.97 10.86 38.65 33.38 10.59 40.18 34.17 10.73 39.41 3 0 1000.00 -999 ? >GLY.B 203 30.78 13.05 38.62 30.68 12.58 39.30 30.73 12.81 38.96 1 0 1000.00 -999 ? >ARG.B 204 25.25 10.36 41.30 23.72 11.41 43.75 24.48 10.88 42.52 2 0 1000.00 -999 ? >LEU.B 205 31.06 13.01 44.37 31.47 12.91 46.48 31.26 12.96 45.42 3 0 1000.00 -999 ? >GLY.B 206 29.87 16.80 41.70 30.48 16.28 41.65 30.17 16.54 41.67 1 0 1000.00 -999 ? >ILE.B 207 34.47 15.38 41.14 35.07 16.26 42.07 34.77 15.82 41.60 3 0 1000.00 -999 ? >ASN.B 208 33.39 18.35 36.16 33.12 18.16 34.05 33.26 18.26 35.10 2 0 1000.00 -999 ? >ASP.B 209 38.06 17.90 35.30 39.98 17.55 34.48 39.02 17.73 34.89 2 0 1000.00 -999 ? >LEU.B 210 39.86 13.28 38.70 38.63 11.98 39.90 39.24 12.63 39.30 3 0 1000.00 -999 ? >SER.B 211 42.82 16.18 36.86 42.53 17.31 34.71 42.68 16.75 35.78 2 0 1000.00 -999 ? >ARG.B 212 41.40 21.86 35.45 39.58 24.21 34.70 40.49 23.04 35.07 2 0 1000.00 -999 ? >PRO.B 213 43.87 18.75 42.20 41.82 19.32 41.55 42.85 19.04 41.87 3 0 1000.00 -999 ? >ASP.B 214 39.03 22.46 44.86 37.50 22.33 43.41 38.26 22.39 44.14 2 0 1000.00 -999 ? >PHE.B 215 41.40 22.50 48.59 39.43 24.42 49.13 40.41 23.46 48.86 3 0 1000.00 -999 ? >GLY.B 216 46.50 20.03 46.72 46.19 20.43 46.07 46.35 20.23 46.40 1 0 1000.00 -999 ? >ASP.B 217 49.66 18.17 43.74 50.79 19.62 44.78 50.22 18.90 44.26 2 0 1000.00 -999 ? >ALA.B 218 46.43 16.35 41.11 46.06 16.76 39.68 46.25 16.55 40.39 2 0 1000.00 -999 ? >VAL.B 219 47.59 12.76 40.91 47.22 11.08 42.23 47.41 11.92 41.57 3 0 1000.00 -999 ? >SER.B 220 47.79 10.20 38.12 50.00 10.86 37.33 48.89 10.53 37.72 2 0 1000.00 -999 ? >ILE.B 221 43.52 7.90 38.24 43.17 8.49 38.74 43.34 8.19 38.49 3 0 1000.00 -999 ? >LYS.B 222 46.19 4.28 36.70 47.80 0.72 36.24 46.99 2.50 36.47 2 0 1000.00 -999 ? >PRO.B 223 45.71 2.66 32.74 44.44 2.78 34.56 45.08 2.72 33.65 3 0 1000.00 -999 ? >GLY.B 224 42.56 0.15 36.91 42.65 0.88 37.14 42.61 0.52 37.02 1 0 1000.00 -999 ? >GLU.B 225 44.08 2.63 41.57 45.98 2.55 40.68 45.03 2.59 41.12 2 0 1000.00 -999 ? >VAL^B 226 38.74 3.50 41.37 37.01 2.22 41.61 37.88 2.86 41.49 3 0 1000.00 -999 ? >PRO^B 227 37.15 7.58 41.20 38.49 6.39 42.52 37.82 6.99 41.86 3 0 1000.00 -999 ? >VAL^B 228 37.75 6.66 46.71 38.03 4.74 47.71 37.89 5.70 47.21 3 0 1000.00 -999 ? >PHE^B 229 35.89 10.84 46.51 36.25 11.02 43.74 36.07 10.93 45.12 3 0 1000.00 -999 ? >TRP^B 230 38.05 8.08 53.98 40.09 6.35 51.09 39.07 7.22 52.54 3 0 1000.00 -999 ? >ALA^B 231 35.68 13.73 54.26 34.80 13.62 55.49 35.24 13.68 54.87 2 0 1000.00 -999 ? >CYH.B 232 38.52 16.21 54.51 40.53 17.66 53.25 39.53 16.93 53.88 2 0 1000.00 -999 ? >GLY.B 233 39.51 18.62 57.26 39.66 18.74 56.45 39.59 18.68 56.85 1 0 1000.00 -999 ? >VAL~B 234 39.53 21.40 54.67 41.08 21.54 53.14 40.31 21.47 53.90 3 0 1000.00 -999 ? >THR~B 235 35.76 21.90 54.35 34.81 20.21 55.33 35.28 21.05 54.84 2 0 1000.00 -999 ? >PRO~B 236 37.54 24.19 57.69 35.83 24.35 56.31 36.68 24.27 57.00 3 0 1000.00 -999 ? >GLN~B 237 40.23 26.72 54.30 42.11 26.01 53.61 41.17 26.36 53.95 2 0 1000.00 -999 ? >ALA~B 238 34.96 26.00 51.48 34.50 24.60 51.10 34.73 25.30 51.29 2 0 1000.00 -999 ? >ALA~B 239 32.35 27.45 53.84 32.00 26.88 55.21 32.18 27.16 54.53 2 0 1000.00 -999 ? >VAL~B 240 34.58 30.52 54.15 36.47 31.00 55.11 35.53 30.76 54.63 3 0 1000.00 -999 ? >MET?B 241 34.29 31.17 50.42 37.39 29.23 48.16 35.84 30.20 49.29 2 0 1000.00 -999 ? >ALA~B 242 30.59 30.35 50.16 30.07 28.92 50.20 30.33 29.64 50.18 2 0 1000.00 -999 ? >SER~B 243 29.59 32.36 53.23 29.11 30.43 54.66 29.35 31.40 53.95 2 0 1000.00 -999 ? >GLY.B 244 31.58 35.49 52.47 31.61 35.03 53.16 31.60 35.26 52.81 1 0 1000.00 -999 ? >VAL.B 245 33.34 35.31 55.82 33.96 33.66 57.09 33.65 34.48 56.45 3 0 1000.00 -999 ? >PRO.B 246 33.47 38.78 58.26 34.39 38.22 56.31 33.93 38.50 57.29 3 0 1000.00 -999 ? >PHE^B 247 39.99 38.66 59.16 42.71 38.54 59.86 41.35 38.60 59.51 3 0 1000.00 -999 ? >ALA^B 248 39.68 34.31 58.71 38.77 33.20 58.19 39.22 33.76 58.45 2 0 1000.00 -999 ? >ILE^B 249 44.00 33.21 60.08 45.20 34.08 60.41 44.60 33.64 60.25 3 0 1000.00 -999 ? >THR^B 250 43.77 29.02 58.11 42.33 28.79 56.52 43.05 28.91 57.31 2 0 1000.00 -999 ? >HIS^B 251 46.29 24.44 57.19 44.99 22.98 56.41 45.64 23.71 56.80 3 0 1000.00 -999 ? >SER.B 252 48.04 26.50 53.67 49.13 28.66 53.49 48.59 27.58 53.58 2 0 1000.00 -999 ? >PRO.B 253 47.93 24.91 49.65 47.79 24.04 51.72 47.86 24.47 50.69 3 0 1000.00 -999 ? >GLY.B 254 50.34 20.87 52.74 50.46 21.67 52.93 50.40 21.27 52.84 1 0 1000.00 -999 ? >TYR.B 255 52.68 24.47 53.90 54.12 24.43 51.50 53.40 24.45 52.70 3 0 1000.00 -999 ? >MET?B 256 49.76 21.88 58.74 47.70 18.55 57.47 48.73 20.21 58.11 2 0 1000.00 -999 ? >PHE^B 257 49.67 23.08 64.79 50.57 23.39 67.44 50.12 23.24 66.12 3 0 1000.00 -999 ? >ILE^B 258 53.73 19.06 63.63 54.73 18.34 62.97 54.23 18.70 63.30 3 0 1000.00 -999 ? >THR^B 259 50.90 18.50 67.46 48.95 17.64 67.09 49.92 18.07 67.27 2 0 1000.00 -999 ? >ASP^B 260 52.93 17.10 71.67 54.21 18.79 71.50 53.57 17.95 71.58 2 0 1000.00 -999 ? >VAL^B 261 49.47 14.21 70.08 47.37 14.64 70.45 48.42 14.42 70.27 3 0 1000.00 -999 ? >PRO^B 262 50.32 9.99 70.85 50.26 11.35 69.10 50.29 10.67 69.98 3 0 1000.00 -999 ? >ASP.B 263 48.19 9.35 64.65 50.00 8.58 63.91 49.09 8.97 64.28 2 0 1000.00 -999 ?