REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 27-AUG-05 2AUA COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; SOURCE 3 ORGANISM_TAXID: 1396; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21-DE3; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR J.S.BRUNZELLE,G.MINASOV,L.SHUVALOVA,F.R.COLLART,A.JOACHIMIAK, AUTHOR 2 W.F.ANDERSON,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 17 8 HET MSE A 22 8 HET MSE A 77 8 HET MSE A 91 8 HET MSE B 1 8 HET MSE B 17 8 HET MSE B 22 8 HET MSE B 77 8 HET MSE B 91 8 >LEU.A -11 -14.27 26.66 33.10 -14.97 27.94 34.75 -14.62 27.30 33.93 3 0 1000.00 -999 ? >GLY.A -10 -10.64 25.06 35.14 -10.47 25.78 34.68 -10.55 25.42 34.91 1 0 1000.00 -999 ? >THR.A -9 -8.11 27.44 33.60 -8.17 28.79 31.84 -8.14 28.12 32.72 2 0 1000.00 -999 ? >GLU.A -8 -4.47 28.40 36.88 -2.64 27.51 37.42 -3.55 27.96 37.15 2 0 1000.00 -999 ? >ASN.A -7 -3.61 33.61 32.72 -2.59 32.24 31.43 -3.10 32.93 32.08 2 0 1000.00 -999 ? >LEU.A -6 -9.72 34.03 33.24 -11.18 32.42 33.47 -10.45 33.22 33.35 3 0 1000.00 -999 ? >ASN.A 2 -8.34 48.72 27.98 -7.97 46.83 27.06 -8.16 47.77 27.52 2 0 1000.00 -999 ? >GLU.A 3 -4.55 48.56 24.55 -3.59 46.84 25.28 -4.07 47.70 24.92 2 0 1000.00 -999 ? >THR^A 4 -8.39 50.49 20.51 -9.35 52.31 21.22 -8.87 51.40 20.87 2 0 1000.00 -999 ? >GLU^A 5 -7.77 47.91 16.51 -8.76 46.36 15.48 -8.27 47.14 16.00 2 0 1000.00 -999 ? >PHE^A 6 -6.13 55.09 17.21 -3.99 55.60 18.96 -5.06 55.35 18.08 3 0 1000.00 -999 ? >TYR^A 7 -5.61 54.81 10.39 -6.15 52.73 8.56 -5.88 53.77 9.47 3 0 1000.00 -999 ? >ALA^A 8 -2.47 58.58 13.47 -1.89 58.52 14.91 -2.18 58.55 14.19 2 0 1000.00 -999 ? >TYR^A 9 -1.78 61.23 9.90 -3.90 60.01 8.56 -2.84 60.62 9.23 3 0 1000.00 -999 ? >HIS^A 10 5.49 59.98 13.80 7.25 60.24 14.90 6.37 60.11 14.35 3 0 1000.00 -999 ? >ILE^A 11 6.36 65.01 11.73 6.34 66.46 11.34 6.35 65.74 11.54 3 0 1000.00 -999 ? >VAL^A 12 9.72 61.72 10.96 9.99 59.73 10.08 9.85 60.72 10.52 3 0 1000.00 -999 ? >THR.A 13 12.86 63.72 11.79 11.93 65.01 13.31 12.40 64.36 12.55 2 0 1000.00 -999 ? >ARG.A 14 15.18 61.97 16.78 17.47 61.42 18.78 16.32 61.69 17.78 2 0 1000.00 -999 ? >LYS.A 15 15.69 58.29 11.03 21.26 56.07 12.67 18.48 57.18 11.85 2 0 1000.00 -999 ? >LYS.A 16 13.61 57.25 8.01 14.49 59.86 2.31 14.05 58.55 5.16 2 0 1000.00 -999 ? >MET?A 17 10.84 54.73 8.63 8.38 56.18 11.87 9.61 55.46 10.25 2 0 1000.00 -999 ? >HIS.A 18 11.02 49.95 7.20 11.62 48.89 8.91 11.32 49.42 8.06 3 0 1000.00 -999 ? >ILE.A 19 5.43 50.38 4.51 4.39 50.65 3.63 4.91 50.52 4.07 3 0 1000.00 -999 ? >GLY.A 20 5.54 47.58 8.23 5.96 48.24 8.50 5.75 47.91 8.37 1 0 1000.00 -999 ? >GLN.A 21 9.68 50.50 11.80 10.91 52.18 11.38 10.30 51.34 11.59 2 0 1000.00 -999 ? >MET?A 22 6.86 48.35 14.53 4.13 46.33 14.02 5.49 47.34 14.28 2 0 1000.00 -999 ? >ILE.A 23 7.01 52.41 16.88 7.44 53.64 16.35 7.23 53.02 16.62 3 0 1000.00 -999 ? >PRO.A 24 8.65 48.27 20.26 6.89 49.70 20.12 7.77 48.99 20.19 3 0 1000.00 -999 ? >PHE.A 25 6.15 53.87 22.91 8.44 55.33 22.19 7.30 54.60 22.55 3 0 1000.00 -999 ? >ASN.A 26 2.81 47.64 24.53 4.30 46.20 24.01 3.56 46.92 24.27 2 0 1000.00 -999 ? >LYS.A 27 5.81 47.93 28.09 6.26 41.77 26.71 6.03 44.85 27.40 2 0 1000.00 -999 ? >ASN.A 28 6.63 51.15 30.93 4.73 50.38 31.57 5.68 50.76 31.25 2 0 1000.00 -999 ? >GLN.A 29 9.67 49.92 25.30 7.73 49.02 25.25 8.70 49.47 25.28 2 0 1000.00 -999 ? >HIS.A 30 12.62 55.02 29.76 12.73 54.35 31.74 12.67 54.68 30.75 3 0 1000.00 -999 ? >ASN~A 31 9.94 58.31 24.23 9.08 59.72 25.60 9.51 59.02 24.92 2 0 1000.00 -999 ? >THR~A 32 13.70 60.28 23.38 14.43 60.69 21.35 14.06 60.48 22.36 2 0 1000.00 -999 ? >LEU~A 33 10.65 63.29 25.68 9.66 65.04 26.50 10.16 64.17 26.09 3 0 1000.00 -999 ? >TYR~A 34 12.87 58.83 30.26 13.87 57.76 32.64 13.37 58.29 31.45 3 0 1000.00 -999 ? >HIS~A 35 18.53 59.33 26.38 20.61 59.42 26.18 19.57 59.37 26.28 3 0 1000.00 -999 ? >PHE~A 36 17.16 65.88 25.57 18.55 68.28 25.01 17.86 67.08 25.29 3 0 1000.00 -999 ? >PHE~A 37 14.02 67.08 29.24 13.57 69.10 27.35 13.80 68.09 28.29 3 0 1000.00 -999 ? >PHE~A 38 13.73 61.96 33.19 11.23 63.03 33.82 12.48 62.49 33.50 3 0 1000.00 -999 ? >GLU~A 39 18.51 58.51 31.25 18.22 56.92 29.87 18.36 57.71 30.56 2 0 1000.00 -999 ? >ARG.A 40 21.20 64.11 26.29 20.67 63.71 23.27 20.93 63.91 24.78 2 0 1000.00 -999 ? >GLU.A 41 25.28 64.53 33.70 25.67 64.00 35.72 25.48 64.27 34.71 2 0 1000.00 -999 ? >GLN.A 42 24.97 69.87 30.06 25.52 69.28 28.06 25.25 69.58 29.06 2 0 1000.00 -999 ? >LEU.A 43 30.02 67.55 34.58 29.06 65.87 35.60 29.54 66.71 35.09 3 0 1000.00 -999 ? >ASN.A 44 32.54 72.47 35.17 33.19 71.88 37.11 32.87 72.17 36.14 2 0 1000.00 -999 ? >ALA.A 45 35.88 70.15 33.46 37.01 71.06 32.95 36.44 70.60 33.21 2 0 1000.00 -999 ? >ASN.A 46 36.50 70.06 38.24 38.34 71.14 38.13 37.42 70.60 38.18 2 0 1000.00 -999 ? >GLY.A 47 33.18 66.83 36.96 33.16 67.56 37.33 33.17 67.20 37.14 1 0 1000.00 -999 ? >GLU.A 48 32.75 70.02 40.52 33.66 71.79 41.28 33.21 70.91 40.90 2 0 1000.00 -999 ? >ASP~A 49 26.14 68.55 38.55 25.75 68.19 40.66 25.94 68.37 39.61 2 0 1000.00 -999 ? >GLY~A 50 25.17 72.84 38.56 25.33 72.30 39.13 25.25 72.57 38.84 1 0 1000.00 -999 ? >ILE~A 51 23.38 71.00 42.75 22.16 71.46 43.56 22.77 71.23 43.15 3 0 1000.00 -999 ? >GLN~A 52 29.99 70.25 43.34 29.88 69.61 45.37 29.93 69.93 44.35 2 0 1000.00 -999 ? >ILE~A 53 29.02 74.86 39.84 29.53 75.00 38.56 29.28 74.93 39.20 3 0 1000.00 -999 ? >LEU~A 54 24.86 76.79 42.71 23.43 77.80 41.50 24.14 77.30 42.10 3 0 1000.00 -999 ? >ASN~A 55 26.66 74.51 46.99 24.52 74.41 47.11 25.59 74.46 47.05 2 0 1000.00 -999 ? >ASN~A 56 31.76 75.35 44.82 32.06 73.27 45.09 31.91 74.31 44.96 2 0 1000.00 -999 ? >HIS~A 57 31.49 79.27 42.47 32.98 78.21 41.42 32.23 78.74 41.95 3 0 1000.00 -999 ? >TYR^A 58 25.67 81.23 48.26 23.94 82.88 49.69 24.80 82.06 48.98 3 0 1000.00 -999 ? >LYS^A 59 30.14 82.67 49.73 34.05 77.73 48.93 32.10 80.20 49.33 2 0 1000.00 -999 ? >ASN.A 60 31.20 86.79 50.97 32.85 86.47 52.27 32.02 86.63 51.62 2 0 1000.00 -999 ? >ASP.A 61 25.42 87.03 51.26 25.90 89.14 51.21 25.66 88.08 51.23 2 0 1000.00 -999 ? >GLU^A 62 28.94 88.48 45.50 30.69 89.65 45.57 29.81 89.07 45.53 2 0 1000.00 -999 ? >LEU^A 63 26.05 83.86 43.47 25.43 81.82 43.12 25.74 82.84 43.29 3 0 1000.00 -999 ? >HIS^A 64 30.92 87.47 41.94 30.27 89.39 42.48 30.59 88.43 42.21 3 0 1000.00 -999 ? >ILE^A 65 29.15 81.47 38.41 28.45 80.30 38.87 28.80 80.89 38.64 3 0 1000.00 -999 ? >ASN^A 66 33.28 83.52 35.16 33.04 85.34 36.23 33.16 84.43 35.70 2 0 1000.00 -999 ? >ASN~A 67 34.10 80.85 31.67 35.04 82.77 31.45 34.57 81.81 31.56 2 0 1000.00 -999 ? >GLU~A 68 32.47 74.76 31.25 33.60 73.02 31.70 33.03 73.89 31.48 2 0 1000.00 -999 ? >ASN~A 69 31.67 77.81 36.63 33.18 76.50 37.36 32.42 77.15 37.00 2 0 1000.00 -999 ? >ALA~A 70 28.07 79.73 34.61 28.26 81.18 34.15 28.16 80.46 34.38 2 0 1000.00 -999 ? >LYS~A 71 27.28 77.72 31.47 28.11 75.12 25.69 27.69 76.42 28.58 2 0 1000.00 -999 ? >VAL~A 72 26.96 74.51 33.49 28.41 72.91 34.05 27.69 73.71 33.77 3 0 1000.00 -999 ? >VAL~A 73 24.78 76.17 36.13 25.08 77.41 37.92 24.93 76.79 37.02 3 0 1000.00 -999 ? >ILE~A 74 22.64 78.78 32.57 21.73 79.89 32.99 22.19 79.34 32.78 3 0 1000.00 -999 ? >SER~A 75 22.18 74.41 31.49 24.06 74.53 29.93 23.12 74.47 30.71 2 0 1000.00 -999 ? >TYR~A 76 21.80 71.61 37.04 20.34 70.19 38.96 21.07 70.90 38.00 3 0 1000.00 -999 ? >MET?A 77 18.73 74.80 35.67 17.28 76.07 38.43 18.01 75.43 37.05 2 0 1000.00 -999 ? >ASP~A 78 17.77 75.08 30.81 18.13 77.21 30.68 17.95 76.15 30.74 2 0 1000.00 -999 ? >GLN~A 79 18.13 68.52 31.50 19.64 67.03 31.51 18.89 67.77 31.50 2 0 1000.00 -999 ? >THR~A 80 16.05 70.36 35.62 17.15 70.19 37.48 16.60 70.28 36.55 2 0 1000.00 -999 ? >ILE~A 81 13.02 74.24 35.22 12.37 74.59 35.49 12.69 74.42 35.36 3 0 1000.00 -999 ? >ARG~A 82 13.62 72.53 29.02 13.79 75.63 29.12 13.70 74.08 29.07 2 0 1000.00 -999 ? >ALA~A 83 12.66 67.42 33.96 13.98 66.81 34.51 13.32 67.11 34.23 2 0 1000.00 -999 ? >ALA~A 84 10.56 68.63 36.90 10.84 69.85 37.79 10.70 69.24 37.35 2 0 1000.00 -999 ? >ARG~A 85 6.99 70.98 30.83 9.11 70.45 28.61 8.05 70.71 29.72 2 0 1000.00 -999 ? >GLU~A 86 8.88 66.18 30.79 7.09 66.42 29.67 7.98 66.30 30.23 2 0 1000.00 -999 ? >THR~A 87 7.91 64.46 36.51 9.70 63.92 37.71 8.81 64.19 37.11 2 0 1000.00 -999 ? >ILE~A 88 5.02 68.11 38.03 4.95 69.34 38.67 4.98 68.73 38.35 3 0 1000.00 -999 ? >VAL~A 89 2.90 65.88 34.80 2.73 66.84 32.81 2.81 66.36 33.80 3 0 1000.00 -999 ? >GLU~A 90 5.03 59.97 35.01 3.70 58.97 33.67 4.36 59.47 34.34 2 0 1000.00 -999 ? >MET?A 91 2.83 62.14 38.76 3.52 64.19 42.49 3.17 63.16 40.63 2 0 1000.00 -999 ? >VAL~A 92 -0.52 63.84 37.99 -1.28 65.90 37.86 -0.90 64.87 37.92 3 0 1000.00 -999 ? >ARG~A 93 -0.10 59.63 31.97 0.37 56.83 33.10 0.13 58.23 32.54 2 0 1000.00 -999 ? >LEU~A 94 0.71 58.05 38.32 2.35 56.87 37.55 1.53 57.46 37.93 3 0 1000.00 -999 ? >GLN~A 95 -1.64 61.47 42.01 -1.14 63.50 42.47 -1.39 62.48 42.24 2 0 1000.00 -999 ? >GLU~A 96 -5.93 63.19 39.70 -5.69 65.31 39.65 -5.81 64.25 39.67 2 0 1000.00 -999 ? >PHE~A 97 -5.84 62.54 34.09 -7.05 64.92 35.00 -6.45 63.73 34.55 3 0 1000.00 -999 ? >PRO.A 98 -5.47 56.13 36.40 -4.29 57.17 34.77 -4.88 56.65 35.59 3 0 1000.00 -999 ? >GLU.A 99 -7.81 57.09 31.02 -8.06 58.17 32.86 -7.94 57.63 31.94 2 0 1000.00 -999 ? >TYR.A 100 -5.14 60.07 29.31 -7.68 61.18 29.35 -6.41 60.62 29.33 3 0 1000.00 -999 ? >PRO.A 101 -1.49 57.46 25.52 -1.00 57.47 27.71 -1.24 57.47 26.62 3 0 1000.00 -999 ? >SER.A 102 2.70 58.61 29.56 4.66 58.51 30.95 3.68 58.56 30.26 2 0 1000.00 -999 ? >ARG.A 103 3.26 65.12 28.78 4.66 66.89 26.70 3.96 66.01 27.74 2 0 1000.00 -999 ? >LEU.A 104 8.10 59.37 30.37 8.58 61.08 31.66 8.34 60.23 31.01 3 0 1000.00 -999 ? >SER.A 105 6.63 56.37 27.14 6.26 54.07 27.77 6.44 55.22 27.46 2 0 1000.00 -999 ? >CYH.A 106 4.85 57.37 23.97 4.18 60.07 24.57 4.51 58.72 24.27 2 0 1000.00 -999 ? >LEU^A 107 4.94 57.52 19.19 6.24 57.33 17.44 5.59 57.43 18.32 3 0 1000.00 -999 ? >TYR^A 108 5.21 63.37 21.36 5.60 63.49 24.11 5.40 63.43 22.74 3 0 1000.00 -999 ? >ALA^A 109 1.76 62.28 16.56 1.21 60.87 16.29 1.48 61.57 16.42 2 0 1000.00 -999 ? >ALA.A 110 -1.06 64.20 14.94 -0.71 65.13 13.77 -0.89 64.66 14.35 2 0 1000.00 -999 ? >LYS.A 111 -4.74 63.26 14.73 -9.27 66.34 17.01 -7.00 64.80 15.87 2 0 1000.00 -999 ? >SER~A 112 -4.96 63.83 10.98 -6.03 66.01 10.64 -5.49 64.92 10.81 2 0 1000.00 -999 ? >TYR~A 113 -2.17 64.32 5.42 -0.25 65.17 3.56 -1.21 64.75 4.49 3 0 1000.00 -999 ? >GLU~A 114 -5.77 69.95 8.27 -7.69 70.67 7.72 -6.73 70.31 8.00 2 0 1000.00 -999 ? >ASP~A 115 -3.31 67.71 12.60 -5.11 68.65 13.32 -4.21 68.18 12.96 2 0 1000.00 -999 ? >ALA~A 116 0.53 66.74 10.41 0.68 65.37 9.76 0.61 66.06 10.09 2 0 1000.00 -999 ? >LEU~A 117 -0.18 69.54 6.50 -0.05 68.69 4.49 -0.11 69.11 5.50 3 0 1000.00 -999 ? >LYS~A 118 0.27 72.19 10.13 -5.84 73.64 11.01 -2.78 72.92 10.57 2 0 1000.00 -999 ? >TRP~A 119 0.94 68.49 14.60 2.02 70.89 17.54 1.48 69.69 16.07 3 0 1000.00 -999 ? >LYS~A 120 5.22 70.43 9.44 7.18 69.54 4.49 6.20 69.98 6.96 2 0 1000.00 -999 ? >ALA~A 121 4.69 74.12 8.63 3.36 74.77 8.29 4.02 74.44 8.46 2 0 1000.00 -999 ? >LEU~A 122 5.09 74.63 13.47 3.13 75.52 13.93 4.11 75.08 13.70 3 0 1000.00 -999 ? >PHE~A 123 8.69 70.33 12.73 8.14 68.38 14.68 8.42 69.35 13.70 3 0 1000.00 -999 ? >ASP~A 124 8.99 74.42 7.43 8.98 72.46 6.51 8.98 73.44 6.97 2 0 1000.00 -999 ? >SER~A 125 9.43 77.98 10.09 7.68 78.21 11.76 8.55 78.10 10.92 2 0 1000.00 -999 ? >TYR~A 126 10.80 76.95 15.04 9.67 78.75 16.86 10.23 77.85 15.95 3 0 1000.00 -999 ? >ASN.A 127 15.53 76.03 10.23 15.55 77.45 8.65 15.54 76.74 9.44 2 0 1000.00 -999 ? >ARG.A 128 11.54 72.30 15.05 9.84 70.51 16.88 10.69 71.41 15.97 2 0 1000.00 -999 ? >GLU.A 129 17.01 69.21 8.85 17.66 70.31 10.55 17.33 69.76 9.70 2 0 1000.00 -999 ? >VAL.A 130 11.53 66.72 8.34 9.40 67.27 8.51 10.47 66.99 8.42 3 0 1000.00 -999 ? >LEU.A 131 13.07 62.33 7.13 15.09 62.43 7.96 14.08 62.38 7.54 3 0 1000.00 -999 ? >GLN^A 132 10.08 59.98 5.59 10.28 57.93 6.10 10.18 58.95 5.84 2 0 1000.00 -999 ? >ILE^A 133 4.13 63.41 6.70 3.41 64.52 6.90 3.77 63.96 6.80 3 0 1000.00 -999 ? >VAL^A 134 3.79 58.81 7.79 5.61 58.17 8.82 4.70 58.49 8.31 3 0 1000.00 -999 ? >LYS^A 135 0.50 57.12 8.59 -5.16 55.85 5.99 -2.33 56.48 7.29 2 0 1000.00 -999 ? >LEU^A 136 0.99 55.33 12.86 2.91 56.28 13.18 1.95 55.80 13.02 3 0 1000.00 -999 ? >ARG^A 137 -4.47 49.45 11.48 -5.89 47.04 12.77 -5.18 48.25 12.13 2 0 1000.00 -999 ? >VAL^A 138 -2.20 51.86 16.40 -1.61 53.63 17.56 -1.90 52.75 16.98 3 0 1000.00 -999 ? >ILE^A 139 -3.38 47.68 18.46 -3.98 46.43 17.98 -3.68 47.05 18.22 3 0 1000.00 -999 ? >GLY^A 140 -3.35 50.93 22.09 -3.98 51.27 21.65 -3.67 51.10 21.87 1 0 1000.00 -999 ? >SER^A 141 -4.34 54.34 23.38 -3.60 54.81 25.64 -3.97 54.57 24.51 2 0 1000.00 -999 ? >SER^A 142 -4.08 58.05 22.71 -5.94 58.56 21.28 -5.01 58.30 21.99 2 0 1000.00 -999 ? >PHE^A 143 -4.05 62.91 26.42 -4.69 65.35 27.62 -4.37 64.13 27.02 3 0 1000.00 -999 ? >GLU^A 144 -6.51 64.35 20.54 -8.49 64.60 19.86 -7.50 64.47 20.20 2 0 1000.00 -999 ? >GLY^A 145 -3.06 67.36 24.45 -3.10 67.54 23.67 -3.08 67.45 24.06 1 0 1000.00 -999 ? >ASP~A 146 -3.66 72.05 24.61 -3.13 74.09 24.20 -3.40 73.07 24.41 2 0 1000.00 -999 ? >GLY~A 147 1.19 71.78 24.98 0.54 72.25 25.08 0.87 72.01 25.03 1 0 1000.00 -999 ? >ASN~A 148 -0.66 76.26 25.17 -0.70 78.25 25.96 -0.68 77.25 25.56 2 0 1000.00 -999 ? >LEU~A 149 -2.71 73.04 29.11 -4.68 73.89 28.65 -3.69 73.47 28.88 3 0 1000.00 -999 ? >LEU~A 150 2.88 71.56 29.53 2.95 69.56 28.65 2.91 70.56 29.09 3 0 1000.00 -999 ? >PRO.A 151 3.33 71.76 34.45 3.30 73.37 32.85 3.32 72.56 33.65 3 0 1000.00 -999 ? >LYS.A 152 6.23 76.41 32.07 2.69 77.57 28.29 4.46 76.99 30.18 2 0 1000.00 -999 ? >GLU.A 153 10.47 75.69 30.20 8.95 76.38 28.81 9.71 76.04 29.51 2 0 1000.00 -999 ? >ASP.A 154 8.27 80.36 35.10 6.33 79.39 35.36 7.30 79.87 35.23 2 0 1000.00 -999 ? >GLY.A 155 10.13 79.13 38.93 9.43 79.41 38.74 9.78 79.27 38.83 1 0 1000.00 -999 ? >ILE.A 156 5.26 79.27 39.55 4.40 79.28 38.37 4.83 79.28 38.96 3 0 1000.00 -999 ? >PRO~A 157 4.91 78.71 44.25 5.77 77.31 42.76 5.34 78.01 43.50 3 0 1000.00 -999 ? >PHE~A 158 7.45 71.57 42.41 9.95 70.94 41.24 8.70 71.25 41.82 3 0 1000.00 -999 ? >SER~A 159 1.76 73.06 43.73 1.55 74.89 45.32 1.65 73.97 44.52 2 0 1000.00 -999 ? >GLN~A 160 0.72 77.86 42.21 1.36 79.88 42.31 1.04 78.87 42.26 2 0 1000.00 -999 ? >LYS~A 161 2.66 73.44 38.44 7.53 75.55 36.91 5.10 74.50 37.67 2 0 1000.00 -999 ? >ILE~A 162 0.48 69.97 41.07 0.66 68.96 42.09 0.57 69.47 41.58 3 0 1000.00 -999 ? >GLU~A 163 -4.39 73.54 40.48 -5.91 72.33 39.63 -5.15 72.94 40.05 2 0 1000.00 -999 ? >GLN~A 164 -0.03 75.57 35.56 1.85 76.56 35.34 0.91 76.07 35.45 2 0 1000.00 -999 ? >ALA~A 165 -0.53 69.61 34.71 0.43 68.70 35.50 -0.05 69.16 35.10 2 0 1000.00 -999 ? >ARG~A 166 -5.93 68.95 39.28 -4.31 68.68 41.86 -5.12 68.81 40.57 2 0 1000.00 -999 ? >LYS~A 167 -5.49 71.27 33.24 -8.00 75.59 35.45 -6.75 73.43 34.34 2 0 1000.00 -999 ? >TYR~A 168 -1.19 68.53 29.67 -0.16 66.89 27.66 -0.68 67.71 28.67 3 0 1000.00 -999 ? >TRP~A 169 -1.93 65.17 33.47 -0.81 62.92 30.41 -1.37 64.05 31.94 3 0 1000.00 -999 ? >LYS~A 170 -8.31 67.52 31.45 -8.94 70.56 36.77 -8.63 69.04 34.11 2 0 1000.00 -999 ? >GLY~A 171 -7.86 68.71 27.90 -8.04 69.28 28.43 -7.95 68.99 28.17 1 0 1000.00 -999 ? >ASN.A 172 -7.51 72.19 24.64 -6.86 70.52 23.46 -7.19 71.36 24.05 2 0 1000.00 -999 ? >ASN.A 175 -10.06 73.49 20.80 -11.75 73.24 22.07 -10.91 73.36 21.44 2 0 1000.00 -999 ? >GLU.A 176 -5.53 76.37 20.21 -4.73 76.71 22.14 -5.13 76.54 21.17 2 0 1000.00 -999 ? >LEU.A 177 -2.90 72.76 16.32 -1.65 71.84 14.78 -2.28 72.30 15.55 3 0 1000.00 -999 ? >PRO.A 178 -5.28 68.03 17.90 -3.66 69.38 18.75 -4.47 68.71 18.33 3 0 1000.00 -999 ? >GLU^A 179 2.07 66.74 20.99 3.49 67.61 22.24 2.78 67.17 21.61 2 0 1000.00 -999 ? >LEU^A 180 -2.00 62.62 18.92 -3.81 61.43 18.61 -2.91 62.03 18.77 3 0 1000.00 -999 ? >LEU^A 181 0.15 61.10 24.25 1.01 62.75 25.39 0.58 61.93 24.82 3 0 1000.00 -999 ? >ILE^A 182 -0.06 57.21 19.93 0.13 57.67 18.49 0.03 57.44 19.21 3 0 1000.00 -999 ? >ASN^A 183 1.31 54.13 24.59 -0.48 53.87 25.74 0.41 54.00 25.17 2 0 1000.00 -999 ? >GLY^A 184 0.71 50.32 22.53 1.33 50.76 22.15 1.02 50.54 22.34 1 0 1000.00 -999 ? >GLU^A 185 0.03 46.77 18.50 -0.05 44.74 17.86 -0.01 45.75 18.18 2 0 1000.00 -999 ? >ILE^A 186 2.96 52.44 16.85 3.03 53.65 17.41 2.99 53.05 17.13 3 0 1000.00 -999 ? >GLU^A 187 2.29 48.62 10.78 0.98 47.15 10.02 1.63 47.89 10.40 2 0 1000.00 -999 ? >VAL^A 188 3.86 52.35 9.85 5.68 53.49 9.40 4.77 52.92 9.62 3 0 1000.00 -999 ? >VAL^A 189 1.20 51.57 7.24 -0.72 51.62 8.34 0.24 51.59 7.79 3 0 1000.00 -999 ? >GLU^A 190 0.58 55.54 2.95 -1.33 56.25 2.37 -0.38 55.89 2.66 2 0 1000.00 -999 ? >ILE^A 191 6.02 56.49 3.30 7.37 56.15 3.33 6.69 56.32 3.32 3 0 1000.00 -999 ? >ILE^A 192 1.68 60.76 3.73 0.31 60.36 3.47 1.00 60.56 3.60 3 0 1000.00 -999 ? >ASP^A 193 5.04 63.35 1.42 4.48 64.39 3.20 4.76 63.87 2.31 2 0 1000.00 -999 ? >ASP^A 194 9.74 60.08 1.01 11.61 59.35 1.81 10.68 59.71 1.41 2 0 1000.00 -999 ? >PHE.A 195 9.33 66.12 3.12 6.63 66.71 3.49 7.98 66.42 3.30 3 0 1000.00 -999 ? >HIS.B -20 -6.01 48.21 38.75 -4.74 49.52 37.70 -5.38 48.87 38.23 3 0 1000.00 -999 ? >HIS.B -19 -11.31 43.08 38.88 -12.58 43.40 37.23 -11.94 43.24 38.05 3 0 1000.00 -999 ? >HIS.B -18 -10.12 46.34 44.47 -8.82 47.79 43.71 -9.47 47.07 44.09 3 0 1000.00 -999 ? >HIS.B -17 -12.66 39.19 47.93 -13.91 37.86 48.95 -13.29 38.53 48.44 3 0 1000.00 -999 ? >SER.B -16 -16.02 41.92 47.70 -17.71 41.22 46.08 -16.86 41.57 46.89 2 0 1000.00 -999 ? >SER~B -15 -17.22 40.18 50.86 -17.73 41.79 52.66 -17.48 40.99 51.76 2 0 1000.00 -999 ? >GLY~B -14 -20.14 37.73 50.54 -20.05 38.40 51.02 -20.10 38.06 50.78 1 0 1000.00 -999 ? >VAL~B -13 -21.92 39.55 53.36 -21.48 39.71 55.53 -21.70 39.63 54.45 3 0 1000.00 -999 ? >ASP~B -12 -21.03 43.62 50.80 -20.22 44.60 52.54 -20.63 44.11 51.67 2 0 1000.00 -999 ? >LEU~B -11 -23.29 39.51 47.58 -21.54 39.20 46.33 -22.42 39.35 46.95 3 0 1000.00 -999 ? >GLY.B -10 -27.42 41.49 47.51 -26.96 42.13 47.78 -27.19 41.81 47.65 1 0 1000.00 -999 ? >THR.B -9 -27.49 44.77 49.42 -25.76 44.81 50.83 -26.63 44.79 50.13 2 0 1000.00 -999 ? >GLU.B -8 -30.25 46.35 46.16 -32.26 46.33 45.53 -31.25 46.34 45.85 2 0 1000.00 -999 ? >ASN.B -7 -25.96 50.51 50.28 -24.53 49.06 50.92 -25.24 49.78 50.60 2 0 1000.00 -999 ? >LEU.B -6 -23.82 53.68 46.20 -25.13 54.14 44.52 -24.47 53.91 45.36 3 0 1000.00 -999 ? >TYR.B -5 -19.28 54.38 50.78 -16.76 54.50 51.98 -18.02 54.44 51.38 3 0 1000.00 -999 ? >PHE.B -4 -19.78 47.94 48.43 -18.88 47.13 45.88 -19.33 47.53 47.15 3 0 1000.00 -999 ? >GLN.B -3 -15.30 52.01 48.73 -17.07 52.78 47.76 -16.18 52.39 48.24 2 0 1000.00 -999 ? >SER.B -2 -13.91 49.64 53.88 -14.84 49.62 56.21 -14.37 49.63 55.05 2 0 1000.00 -999 ? >ALA.B 0 -10.80 46.78 56.79 -12.21 46.18 56.90 -11.51 46.48 56.85 2 0 1000.00 -999 ? >MET?B 1 -8.81 43.78 55.65 -9.80 40.88 56.41 -9.31 42.33 56.03 2 0 1000.00 -999 ? >ASN.B 2 -5.88 46.93 53.63 -5.88 45.53 52.01 -5.88 46.23 52.82 2 0 1000.00 -999 ? >GLU.B 3 -8.11 49.87 57.86 -7.05 51.51 57.04 -7.58 50.69 57.45 2 0 1000.00 -999 ? >THR^B 4 -3.57 47.81 60.92 -1.67 47.96 59.86 -2.62 47.89 60.39 2 0 1000.00 -999 ? >GLU^B 5 -6.22 48.74 64.72 -7.89 48.19 65.89 -7.05 48.47 65.30 2 0 1000.00 -999 ? >PHE^B 6 0.72 50.46 64.00 0.87 52.48 62.10 0.79 51.47 63.05 3 0 1000.00 -999 ? >TYR^B 7 0.71 51.32 70.77 -1.43 50.68 72.45 -0.36 51.00 71.61 3 0 1000.00 -999 ? >ALA^B 8 4.00 54.54 67.10 3.78 55.04 65.67 3.89 54.79 66.38 2 0 1000.00 -999 ? >TYR^B 9 7.06 55.62 70.28 6.26 53.57 71.97 6.66 54.60 71.13 3 0 1000.00 -999 ? >HIS^B 10 4.73 62.55 66.33 4.63 64.20 65.04 4.68 63.38 65.69 3 0 1000.00 -999 ? >ILE^B 11 9.96 63.94 67.21 11.05 64.06 68.18 10.51 64.00 67.69 3 0 1000.00 -999 ? >VAL^B 12 6.59 67.08 68.46 4.70 67.30 69.52 5.64 67.19 68.99 3 0 1000.00 -999 ? >THR.B 13 8.24 70.33 67.31 9.27 69.32 65.64 8.75 69.82 66.48 2 0 1000.00 -999 ? >ARG.B 14 2.65 72.78 63.20 -0.38 72.82 63.68 1.13 72.80 63.44 2 0 1000.00 -999 ? >LYS.B 15 2.85 72.68 68.95 -2.53 74.90 67.94 0.16 73.79 68.44 2 0 1000.00 -999 ? >LYS.B 16 2.31 70.54 72.05 4.16 71.50 77.74 3.24 71.02 74.89 2 0 1000.00 -999 ? >MET?B 17 -0.22 67.75 71.81 0.92 65.39 68.48 0.35 66.57 70.14 2 0 1000.00 -999 ? >HIS.B 18 -4.55 67.60 74.06 -6.19 67.89 72.79 -5.37 67.74 73.42 3 0 1000.00 -999 ? >ILE.B 19 -3.82 62.51 77.18 -3.78 61.78 77.43 -3.80 62.14 77.30 3 0 1000.00 -999 ? >GLY.B 20 -6.71 61.62 73.56 -6.19 62.17 73.26 -6.45 61.90 73.41 1 0 1000.00 -999 ? >GLN.B 21 -4.92 65.98 69.44 -3.37 67.44 69.48 -4.15 66.71 69.46 2 0 1000.00 -999 ? >MET?B 22 -7.09 62.86 67.24 -9.03 60.21 68.87 -8.06 61.54 68.05 2 0 1000.00 -999 ? >ILE.B 23 -3.77 63.63 63.96 -2.46 64.15 64.17 -3.12 63.89 64.06 3 0 1000.00 -999 ? >PRO.B 24 -7.92 64.98 60.92 -6.46 63.27 61.08 -7.19 64.13 61.00 3 0 1000.00 -999 ? >PHE.B 25 -4.91 59.99 56.21 -6.77 58.82 54.47 -5.84 59.40 55.34 3 0 1000.00 -999 ? >ASN.B 28 -8.12 63.06 50.92 -8.93 63.97 49.14 -8.53 63.51 50.03 2 0 1000.00 -999 ? >GLN.B 29 -6.45 66.07 55.10 -6.66 66.21 57.23 -6.56 66.14 56.17 2 0 1000.00 -999 ? >HIS.B 30 -1.31 67.97 50.04 -1.71 67.39 48.07 -1.51 67.68 49.06 3 0 1000.00 -999 ? >ASN~B 31 1.93 66.40 55.69 3.43 65.72 54.35 2.68 66.06 55.02 2 0 1000.00 -999 ? >THR~B 32 3.65 70.25 56.35 4.35 70.99 58.29 4.00 70.62 57.32 2 0 1000.00 -999 ? >LEU~B 33 6.94 67.48 54.17 8.06 66.21 52.85 7.50 66.84 53.51 3 0 1000.00 -999 ? >TYR~B 34 2.14 69.14 49.58 0.92 70.06 47.23 1.53 69.60 48.40 3 0 1000.00 -999 ? >HIS~B 35 2.65 74.86 53.59 2.55 76.95 53.61 2.60 75.90 53.60 3 0 1000.00 -999 ? >PHE~B 36 7.22 74.43 55.22 6.03 75.73 57.42 6.63 75.08 56.32 3 0 1000.00 -999 ? >PHE~B 37 9.86 70.47 50.66 11.68 69.77 52.67 10.77 70.12 51.67 3 0 1000.00 -999 ? >PHE~B 38 5.39 70.07 46.89 6.82 67.70 46.58 6.10 68.88 46.73 3 0 1000.00 -999 ? >GLU~B 39 1.27 74.46 48.83 -0.21 74.20 50.32 0.53 74.33 49.58 2 0 1000.00 -999 ? >ARG.B 40 7.66 78.74 53.27 10.26 77.49 52.19 8.96 78.11 52.73 2 0 1000.00 -999 ? >GLU.B 41 8.56 81.28 45.62 8.19 81.11 43.58 8.38 81.19 44.60 2 0 1000.00 -999 ? >GLN.B 42 11.16 82.44 50.77 9.69 83.59 51.85 10.42 83.02 51.31 2 0 1000.00 -999 ? >LEU.B 43 9.35 86.71 45.42 7.77 85.71 44.28 8.56 86.21 44.85 3 0 1000.00 -999 ? >ASN.B 44 14.15 89.39 44.77 13.64 90.15 42.83 13.89 89.77 43.80 2 0 1000.00 -999 ? >ALA.B 45 11.70 92.73 46.38 12.56 93.90 46.88 12.13 93.31 46.63 2 0 1000.00 -999 ? >ASN.B 46 11.85 93.26 41.62 12.95 95.07 41.80 12.40 94.16 41.71 2 0 1000.00 -999 ? >GLY.B 47 8.63 89.92 42.90 9.37 89.90 42.57 9.00 89.91 42.73 1 0 1000.00 -999 ? >GLU.B 48 12.01 89.65 39.56 13.75 90.46 38.66 12.88 90.06 39.11 2 0 1000.00 -999 ? >ASP~B 49 10.65 82.88 41.29 10.32 82.53 39.17 10.48 82.71 40.23 2 0 1000.00 -999 ? >GLY~B 50 15.03 82.24 41.51 14.51 82.34 40.90 14.77 82.29 41.20 1 0 1000.00 -999 ? >ILE~B 51 13.75 80.18 37.28 13.56 78.95 36.55 13.66 79.57 36.91 3 0 1000.00 -999 ? >GLN~B 52 12.69 86.92 36.10 10.83 87.93 35.79 11.76 87.42 35.95 2 0 1000.00 -999 ? >ILE~B 53 16.90 86.13 40.13 17.05 86.68 41.44 16.98 86.41 40.78 3 0 1000.00 -999 ? >LEU~B 54 19.00 82.04 37.32 20.08 80.68 38.63 19.54 81.36 37.97 3 0 1000.00 -999 ? >ASN~B 55 16.93 83.79 32.95 16.70 81.67 32.79 16.81 82.73 32.87 2 0 1000.00 -999 ? >ASN~B 56 16.98 88.96 33.93 16.22 89.25 35.89 16.60 89.10 34.91 2 0 1000.00 -999 ? >HIS~B 57 21.05 88.86 37.72 20.01 90.31 38.83 20.53 89.58 38.28 3 0 1000.00 -999 ? >TYR^B 58 23.79 83.32 31.86 25.68 81.68 30.58 24.73 82.50 31.22 3 0 1000.00 -999 ? >LYS^B 59 25.07 87.96 30.57 21.80 93.09 31.55 23.44 90.53 31.06 2 0 1000.00 -999 ? >ASN.B 60 28.83 89.16 28.13 30.57 89.14 26.86 29.70 89.15 27.50 2 0 1000.00 -999 ? >ASP.B 61 30.85 84.33 29.35 30.64 83.47 27.39 30.75 83.90 28.37 2 0 1000.00 -999 ? >GLU^B 62 30.84 87.59 33.36 31.24 89.64 33.73 31.04 88.62 33.55 2 0 1000.00 -999 ? >LEU^B 63 26.01 83.74 36.52 24.04 83.06 37.09 25.02 83.40 36.80 3 0 1000.00 -999 ? >HIS^B 64 29.43 88.57 38.19 31.37 88.15 37.51 30.40 88.36 37.85 3 0 1000.00 -999 ? >ILE^B 65 23.43 86.73 41.68 22.27 86.00 41.17 22.85 86.37 41.42 3 0 1000.00 -999 ? >ASN^B 66 25.18 91.20 44.81 26.71 91.28 43.31 25.95 91.24 44.06 2 0 1000.00 -999 ? >ASN~B 67 22.45 91.67 48.18 24.14 92.97 48.13 23.29 92.32 48.16 2 0 1000.00 -999 ? >GLU~B 68 16.56 89.97 48.31 15.14 91.53 48.56 15.85 90.75 48.43 2 0 1000.00 -999 ? >ASN~B 69 19.56 88.96 43.42 18.20 90.45 42.71 18.88 89.71 43.06 2 0 1000.00 -999 ? >ALA~B 70 21.74 85.61 45.63 23.20 85.88 46.08 22.47 85.74 45.85 2 0 1000.00 -999 ? >LYS~B 71 19.82 84.48 48.73 17.52 85.78 54.58 18.67 85.13 51.66 2 0 1000.00 -999 ? >VAL~B 72 16.66 84.06 46.63 14.96 85.37 46.04 15.81 84.72 46.33 3 0 1000.00 -999 ? >VAL~B 73 18.37 81.94 43.95 19.62 82.27 42.17 18.99 82.11 43.06 3 0 1000.00 -999 ? >ILE~B 74 21.12 80.21 47.53 22.26 79.29 47.22 21.69 79.75 47.38 3 0 1000.00 -999 ? >SER~B 75 16.86 79.23 48.63 15.61 81.29 48.73 16.24 80.26 48.68 2 0 1000.00 -999 ? >TYR~B 76 14.19 78.69 42.97 12.84 77.22 41.01 13.52 77.95 41.99 3 0 1000.00 -999 ? >MET?B 77 17.57 75.85 44.32 18.90 74.58 41.50 18.23 75.22 42.91 2 0 1000.00 -999 ? >ASP~B 78 17.78 75.27 49.17 19.90 75.50 49.55 18.84 75.39 49.36 2 0 1000.00 -999 ? >GLN~B 79 11.25 74.85 48.40 9.88 76.43 48.81 10.57 75.64 48.60 2 0 1000.00 -999 ? >THR~B 80 13.38 72.95 44.47 13.11 74.08 42.62 13.24 73.52 43.54 2 0 1000.00 -999 ? >ILE~B 81 17.40 70.12 44.81 17.80 69.43 44.54 17.60 69.78 44.67 3 0 1000.00 -999 ? >ARG~B 82 14.96 70.78 51.01 17.93 71.36 51.55 16.44 71.07 51.28 2 0 1000.00 -999 ? >ALA~B 83 10.52 69.29 46.00 9.93 70.59 45.45 10.22 69.94 45.72 2 0 1000.00 -999 ? >ALA~B 84 11.95 67.33 43.06 13.18 67.79 42.22 12.56 67.56 42.64 2 0 1000.00 -999 ? >ARG~B 85 14.70 63.94 48.95 14.12 65.72 51.40 14.41 64.83 50.17 2 0 1000.00 -999 ? >GLU~B 86 9.77 65.56 49.13 10.11 63.76 50.26 9.94 64.66 49.69 2 0 1000.00 -999 ? >THR~B 87 7.95 64.44 43.44 7.38 66.14 42.17 7.66 65.29 42.81 2 0 1000.00 -999 ? >ILE~B 88 11.73 61.81 41.92 12.92 61.94 41.29 12.33 61.88 41.61 3 0 1000.00 -999 ? >VAL~B 89 9.61 59.54 45.18 10.68 59.41 47.13 10.14 59.48 46.15 3 0 1000.00 -999 ? >GLU~B 90 3.57 61.36 44.91 2.55 60.06 46.29 3.06 60.71 45.60 2 0 1000.00 -999 ? >MET?B 91 5.82 59.21 41.24 7.88 59.93 37.47 6.85 59.57 39.35 2 0 1000.00 -999 ? >VAL~B 92 7.69 55.97 41.92 9.79 55.34 41.94 8.74 55.65 41.93 3 0 1000.00 -999 ? >ARG~B 93 3.55 56.25 48.09 0.70 56.64 47.12 2.12 56.45 47.61 2 0 1000.00 -999 ? >LEU~B 94 2.03 56.98 41.79 0.64 58.51 42.51 1.34 57.74 42.15 3 0 1000.00 -999 ? >GLN~B 95 5.43 54.80 38.16 7.33 55.37 37.40 6.38 55.09 37.78 2 0 1000.00 -999 ? >GLU~B 96 7.38 51.01 40.78 9.43 50.53 40.47 8.40 50.77 40.62 2 0 1000.00 -999 ? >PHE~B 97 6.51 50.49 46.06 8.95 49.52 45.00 7.73 50.00 45.53 3 0 1000.00 -999 ? >PRO.B 98 -0.01 50.78 43.86 1.14 52.06 45.32 0.57 51.42 44.59 3 0 1000.00 -999 ? >GLU.B 99 1.09 48.66 49.01 2.17 48.51 47.17 1.63 48.59 48.09 2 0 1000.00 -999 ? >TYR.B 100 4.36 51.26 50.71 5.69 48.81 50.63 5.02 50.04 50.67 3 0 1000.00 -999 ? >PRO.B 101 1.72 54.79 54.60 1.58 55.27 52.40 1.65 55.03 53.50 3 0 1000.00 -999 ? >SER.B 102 2.55 59.08 50.57 2.31 60.98 49.11 2.43 60.03 49.84 2 0 1000.00 -999 ? >ARG.B 103 8.98 59.90 51.14 10.74 61.11 53.36 9.86 60.50 52.25 2 0 1000.00 -999 ? >LEU.B 104 2.94 64.53 49.55 4.47 65.14 48.11 3.71 64.83 48.83 3 0 1000.00 -999 ? >SER.B 105 0.24 63.44 53.29 -1.09 61.81 52.06 -0.42 62.62 52.67 2 0 1000.00 -999 ? >CYH.B 106 1.48 61.05 56.01 4.23 60.50 55.55 2.85 60.78 55.78 2 0 1000.00 -999 ? >LEU^B 107 1.90 61.44 60.74 1.72 62.39 62.67 1.81 61.91 61.71 3 0 1000.00 -999 ? >TYR^B 108 7.51 61.83 58.47 7.42 62.34 55.71 7.46 62.09 57.09 3 0 1000.00 -999 ? >ALA^B 109 7.03 58.46 63.39 5.76 57.65 63.65 6.39 58.05 63.52 2 0 1000.00 -999 ? >ALA.B 110 9.52 56.29 65.21 10.36 56.82 66.35 9.94 56.56 65.78 2 0 1000.00 -999 ? >LYS.B 111 8.97 52.54 65.61 10.52 46.94 63.15 9.75 49.74 64.38 2 0 1000.00 -999 ? >SER~B 112 9.95 52.41 69.27 12.25 51.62 69.12 11.10 52.02 69.20 2 0 1000.00 -999 ? >TYR~B 113 10.38 55.72 74.50 11.33 57.72 76.19 10.85 56.72 75.35 3 0 1000.00 -999 ? >GLU~B 114 16.14 52.34 72.25 16.78 50.31 72.27 16.46 51.32 72.26 2 0 1000.00 -999 ? >ASP~B 115 13.44 54.32 67.19 14.42 52.51 66.55 13.93 53.42 66.87 2 0 1000.00 -999 ? >ALA~B 116 12.32 58.24 69.17 10.99 58.33 69.91 11.66 58.28 69.54 2 0 1000.00 -999 ? >LEU~B 117 15.53 58.28 72.81 14.77 58.69 74.78 15.15 58.49 73.80 3 0 1000.00 -999 ? >LYS~B 118 17.78 58.79 68.92 19.52 52.70 68.77 18.65 55.74 68.85 2 0 1000.00 -999 ? >TRP~B 119 13.62 58.49 64.89 15.52 59.54 61.59 14.57 59.01 63.24 3 0 1000.00 -999 ? >LYS~B 120 15.47 63.42 69.39 16.36 65.60 74.80 15.92 64.51 72.10 2 0 1000.00 -999 ? >ALA~B 121 19.23 63.66 69.97 20.15 62.54 70.42 19.69 63.10 70.19 2 0 1000.00 -999 ? >LEU~B 122 19.11 63.19 65.11 20.13 61.21 64.86 19.62 62.20 64.98 3 0 1000.00 -999 ? >PHE~B 123 14.70 66.48 65.57 13.15 65.61 63.39 13.93 66.05 64.48 3 0 1000.00 -999 ? >ASP~B 124 19.18 68.01 70.64 17.43 67.53 71.81 18.31 67.77 71.22 2 0 1000.00 -999 ? >SER~B 125 22.17 68.56 67.40 23.00 66.32 67.81 22.58 67.44 67.60 2 0 1000.00 -999 ? >TYR~B 126 20.95 68.83 62.56 22.91 67.39 61.20 21.93 68.11 61.88 3 0 1000.00 -999 ? >ASN.B 127 19.89 74.35 66.28 21.98 74.01 66.40 20.93 74.18 66.34 2 0 1000.00 -999 ? >ARG.B 128 15.09 71.16 62.57 12.97 69.64 60.99 14.03 70.40 61.78 2 0 1000.00 -999 ? >GLU.B 129 12.35 73.98 70.25 11.64 75.24 71.80 12.00 74.61 71.02 2 0 1000.00 -999 ? >VAL.B 130 11.60 68.95 70.48 12.89 67.18 70.53 12.25 68.06 70.51 3 0 1000.00 -999 ? >LEU.B 131 7.47 70.67 72.18 7.53 72.68 71.31 7.50 71.67 71.74 3 0 1000.00 -999 ? >GLN^B 132 5.21 67.43 74.10 3.11 67.40 73.80 4.16 67.42 73.95 2 0 1000.00 -999 ? >ILE^B 133 8.97 61.71 72.88 10.15 60.93 72.49 9.56 61.32 72.68 3 0 1000.00 -999 ? >VAL^B 134 4.24 61.13 72.42 3.11 62.84 71.59 3.68 61.99 72.00 3 0 1000.00 -999 ? >LYS^B 135 2.78 57.68 71.93 2.38 51.91 74.73 2.58 54.80 73.33 2 0 1000.00 -999 ? >LEU^B 136 0.72 57.88 67.69 1.22 59.91 67.18 0.97 58.89 67.44 3 0 1000.00 -999 ? >ARG^B 137 -4.72 52.20 69.86 -7.36 51.10 68.78 -6.04 51.65 69.32 2 0 1000.00 -999 ? >VAL^B 138 -2.80 54.33 64.67 -1.28 54.99 63.25 -2.04 54.66 63.96 3 0 1000.00 -999 ? >ILE^B 139 -7.12 52.72 63.23 -8.23 52.14 63.96 -7.68 52.43 63.59 3 0 1000.00 -999 ? >GLY^B 140 -4.43 52.69 59.20 -4.12 52.04 59.61 -4.28 52.37 59.40 1 0 1000.00 -999 ? >SER^B 141 -1.07 51.70 57.75 -1.36 52.42 55.49 -1.21 52.06 56.62 2 0 1000.00 -999 ? >SER^B 142 2.65 52.42 57.73 3.27 50.84 59.45 2.96 51.63 58.59 2 0 1000.00 -999 ? >PHE^B 143 7.26 52.33 53.74 9.66 51.75 52.38 8.46 52.04 53.06 3 0 1000.00 -999 ? >GLU^B 144 10.80 50.30 59.11 11.10 48.53 60.21 10.95 49.41 59.66 2 0 1000.00 -999 ? >GLY^B 145 11.71 53.53 55.45 11.91 53.50 56.23 11.81 53.51 55.84 1 0 1000.00 -999 ? >ASP~B 146 16.39 53.08 55.13 18.44 53.69 55.35 17.41 53.39 55.24 2 0 1000.00 -999 ? >GLY~B 147 15.86 57.92 54.62 16.42 57.37 54.58 16.14 57.65 54.60 1 0 1000.00 -999 ? >ASN~B 148 20.51 56.46 54.31 21.66 57.39 55.86 21.09 56.93 55.08 2 0 1000.00 -999 ? >LEU~B 149 17.35 54.34 50.57 18.34 52.41 50.89 17.84 53.38 50.73 3 0 1000.00 -999 ? >LEU~B 150 15.36 59.78 50.19 13.43 59.83 51.18 14.39 59.81 50.68 3 0 1000.00 -999 ? >PRO.B 151 15.40 60.40 45.22 16.99 60.38 46.80 16.20 60.39 46.01 3 0 1000.00 -999 ? >LYS.B 152 19.90 63.38 47.74 21.60 60.19 51.80 20.75 61.78 49.77 2 0 1000.00 -999 ? >GLU.B 153 18.58 67.80 49.29 18.65 68.30 51.34 18.61 68.05 50.32 2 0 1000.00 -999 ? >ASP.B 154 23.71 65.82 44.71 22.98 63.79 44.60 23.34 64.80 44.65 2 0 1000.00 -999 ? >GLY.B 155 22.46 67.51 40.83 22.73 66.80 41.03 22.60 67.15 40.93 1 0 1000.00 -999 ? >ILE.B 156 22.74 62.61 40.21 22.82 61.70 41.35 22.78 62.15 40.78 3 0 1000.00 -999 ? >PRO~B 157 22.22 62.40 35.44 20.73 63.16 36.98 21.47 62.78 36.21 3 0 1000.00 -999 ? >PHE~B 158 14.95 64.40 37.48 14.35 66.84 38.75 14.65 65.62 38.12 3 0 1000.00 -999 ? >SER~B 159 16.81 58.79 36.06 18.73 58.67 34.57 17.77 58.73 35.31 2 0 1000.00 -999 ? >GLN~B 160 21.64 58.17 37.65 23.66 58.83 37.67 22.65 58.50 37.66 2 0 1000.00 -999 ? >LYS~B 161 17.13 59.76 41.37 19.07 64.61 43.01 18.10 62.18 42.19 2 0 1000.00 -999 ? >ILE~B 162 13.77 57.37 38.75 12.75 57.40 37.74 13.26 57.39 38.25 3 0 1000.00 -999 ? >GLU~B 163 17.82 53.92 38.62 19.68 53.34 37.72 18.75 53.63 38.17 2 0 1000.00 -999 ? >GLN~B 164 19.45 57.01 44.32 20.39 58.94 44.33 19.92 57.97 44.33 2 0 1000.00 -999 ? >ALA~B 165 13.53 56.14 44.98 12.59 57.02 44.15 13.06 56.58 44.57 2 0 1000.00 -999 ? >ARG~B 166 12.76 51.43 40.21 12.50 52.78 37.45 12.63 52.11 38.83 2 0 1000.00 -999 ? >LYS~B 167 15.65 51.36 46.50 19.90 51.08 42.78 17.78 51.22 44.64 2 0 1000.00 -999 ? >TYR~B 168 12.74 55.50 50.16 11.05 56.44 52.19 11.90 55.97 51.17 3 0 1000.00 -999 ? >TRP~B 169 9.18 54.56 46.49 7.07 55.62 49.68 8.12 55.09 48.08 3 0 1000.00 -999 ? >LYS~B 170 11.95 48.45 48.72 13.69 46.17 43.06 12.82 47.31 45.89 2 0 1000.00 -999 ? >GLY.B 171 14.07 49.50 51.47 13.46 49.06 51.81 13.77 49.28 51.64 1 0 1000.00 -999 ? >ASN.B 172 16.42 46.14 54.05 18.11 46.93 53.02 17.27 46.53 53.53 2 0 1000.00 -999 ? >GLU.B 176 19.20 53.64 59.44 20.29 54.71 57.95 19.75 54.17 58.70 2 0 1000.00 -999 ? >LEU.B 177 17.83 55.16 62.99 17.16 56.45 64.60 17.50 55.80 63.79 3 0 1000.00 -999 ? >PRO.B 178 13.37 51.83 62.11 14.36 53.58 61.02 13.87 52.71 61.57 3 0 1000.00 -999 ? >GLU^B 179 11.10 58.85 58.47 11.75 60.08 56.90 11.43 59.47 57.69 2 0 1000.00 -999 ? >LEU^B 180 7.28 54.84 60.96 7.57 52.97 61.90 7.42 53.90 61.43 3 0 1000.00 -999 ? >LEU^B 181 5.45 56.68 55.80 6.99 57.55 54.48 6.22 57.11 55.14 3 0 1000.00 -999 ? >ILE^B 182 1.95 56.49 60.46 2.55 56.74 61.81 2.25 56.62 61.14 3 0 1000.00 -999 ? >ASN^B 183 -1.74 57.67 56.20 -1.77 55.93 54.98 -1.75 56.80 55.59 2 0 1000.00 -999 ? >GLY^B 184 -5.12 56.68 58.85 -4.75 57.40 59.12 -4.93 57.04 58.99 1 0 1000.00 -999 ? >GLU^B 185 -9.14 56.94 61.55 -9.92 58.86 61.05 -9.53 57.90 61.30 2 0 1000.00 -999 ? >ILE^B 186 -2.95 59.46 63.99 -1.63 59.49 63.45 -2.29 59.47 63.72 3 0 1000.00 -999 ? >GLU^B 187 -6.18 58.70 70.35 -7.29 57.18 71.30 -6.73 57.94 70.83 2 0 1000.00 -999 ? >VAL^B 188 -2.36 60.51 71.13 -1.33 62.44 71.34 -1.84 61.47 71.23 3 0 1000.00 -999 ? >VAL^B 189 -2.57 57.87 73.90 -2.63 55.95 72.77 -2.60 56.91 73.34 3 0 1000.00 -999 ? >GLU^B 190 2.04 57.91 77.60 3.13 56.15 78.07 2.58 57.03 77.84 2 0 1000.00 -999 ? >ILE^B 191 2.41 63.36 76.97 2.14 64.76 76.81 2.28 64.06 76.89 3 0 1000.00 -999 ? >ILE^B 192 6.74 59.17 76.40 7.11 57.95 75.85 6.92 58.56 76.12 3 0 1000.00 -999 ? >ASP^B 193 9.47 63.09 76.81 10.64 61.52 77.69 10.05 62.31 77.25 2 0 1000.00 -999 ? >ASP^B 194 6.33 67.56 78.83 4.30 67.05 78.33 5.32 67.30 78.58 2 0 1000.00 -999 ? >PHE.B 195 11.80 67.09 75.92 12.36 64.38 75.66 12.08 65.74 75.79 3 0 1000.00 -999 ?